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 1qji_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAILGDEYLW SGGVIPYTFA GVSGADQSAI LSGMQELEEK TcIRFVPRTT DATA SEQUENCE ESDYVEIFTS GSGcWSYVGR ISGAQQVSLQ ANGcVYHGTI IHELMHAIGF DATA SEQUENCE YHEHTRMDRD NYVTINYQNV DPSMTSNFDI DTYSRYVGED YQYYSIMHYG DATA SEQUENCE KYSFSIQWGV LETIVPLQNG IDLTDPYDKA HMLQTDANQI NNLYTNEcSL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.679 177.584 0.158 0.000 1.274 1 A CA 0.000 52.212 52.037 0.291 0.000 0.836 1 A CB 0.000 19.114 19.000 0.191 0.000 0.831 2 A N -2.454 120.331 122.820 -0.059 0.000 2.330 2 A HA 1.051 nan 4.320 nan 0.000 0.329 2 A C -1.352 176.107 177.584 -0.208 0.000 1.135 2 A CA -3.183 48.601 52.037 -0.421 0.000 0.817 2 A CB 2.652 21.252 19.000 -0.667 0.000 1.269 2 A HN 0.666 8.708 8.150 -0.002 0.107 0.469 3 I N -0.749 119.578 120.570 -0.406 0.000 2.813 3 I HA -0.041 nan 4.170 nan 0.000 0.287 3 I C -1.247 174.830 176.117 -0.065 0.000 1.196 3 I CA 0.728 61.887 61.300 -0.236 0.000 1.421 3 I CB 1.260 39.044 38.000 -0.360 0.000 1.365 3 I HN 0.224 8.073 8.210 -0.601 0.000 0.591 4 L N 7.508 128.751 121.223 0.033 0.000 2.350 4 L HA 0.091 nan 4.340 nan 0.000 0.275 4 L C -0.470 176.473 176.870 0.122 0.000 1.099 4 L CA 0.406 55.271 54.840 0.042 0.000 0.808 4 L CB 0.674 42.759 42.059 0.043 0.000 1.149 4 L HN 0.492 8.769 8.230 0.078 0.000 0.442 5 G N 3.067 111.912 108.800 0.076 0.000 3.383 5 G HA2 -0.266 nan 3.960 nan 0.000 0.685 5 G HA3 -0.266 nan 3.960 nan 0.000 0.685 5 G C 0.071 174.970 174.900 -0.001 0.000 1.104 5 G CA -0.807 44.341 45.100 0.081 0.000 0.957 5 G HN -0.037 8.263 8.290 0.015 0.000 0.461 6 D N 4.042 124.378 120.400 -0.106 0.000 2.309 6 D HA -0.235 nan 4.640 nan 0.000 0.212 6 D C 1.592 177.749 176.300 -0.237 0.000 0.968 6 D CA 1.915 55.816 54.000 -0.164 0.000 0.882 6 D CB -0.078 40.632 40.800 -0.151 0.000 0.918 6 D HN 0.546 8.860 8.370 -0.094 0.000 0.503 7 E N -0.810 119.178 120.200 -0.354 0.000 2.409 7 E HA -0.177 nan 4.350 nan 0.000 0.198 7 E C 0.511 176.728 176.600 -0.638 0.000 1.024 7 E CA 1.966 58.057 56.400 -0.515 0.000 0.861 7 E CB -0.830 28.465 29.700 -0.674 0.000 0.788 7 E HN 0.556 8.656 8.360 -0.330 0.062 0.521 8 Y N -3.950 116.245 120.300 -0.176 0.000 2.468 8 Y HA 0.063 nan 4.550 nan 0.000 0.268 8 Y C -1.046 174.725 175.900 -0.215 0.000 1.177 8 Y CA -0.609 57.372 58.100 -0.199 0.000 1.265 8 Y CB -0.109 38.264 38.460 -0.145 0.000 1.103 8 Y HN -0.425 7.539 8.280 -0.267 0.156 0.522 9 L N -0.412 120.726 121.223 -0.140 0.000 2.334 9 L HA 0.095 nan 4.340 nan 0.000 0.277 9 L C -0.985 175.862 176.870 -0.039 0.000 1.075 9 L CA -1.156 53.625 54.840 -0.099 0.000 0.804 9 L CB 0.959 42.783 42.059 -0.392 0.000 1.174 9 L HN -0.390 7.548 8.230 -0.205 0.168 0.438 10 W N 2.722 124.166 121.300 0.241 0.000 2.308 10 W HA -0.083 nan 4.660 nan 0.000 0.324 10 W C 0.270 176.897 176.519 0.180 0.000 1.387 10 W CA 0.442 57.902 57.345 0.192 0.000 1.250 10 W CB 0.063 29.625 29.460 0.171 0.000 1.257 10 W HN -0.172 8.502 8.180 0.824 0.000 0.554 11 S N 4.464 120.301 115.700 0.228 0.000 2.546 11 S HA -0.287 nan 4.470 nan 0.000 0.290 11 S C 1.483 176.191 174.600 0.181 0.000 1.262 11 S CA 2.244 60.532 58.200 0.146 0.000 1.083 11 S CB -0.095 63.148 63.200 0.072 0.000 0.859 11 S HN 0.524 8.925 8.310 0.152 0.000 0.495 12 G N 6.985 115.881 108.800 0.159 0.000 2.168 12 G HA2 -0.387 nan 3.960 nan 0.000 0.263 12 G HA3 -0.387 nan 3.960 nan 0.000 0.263 12 G C 0.074 175.069 174.900 0.159 0.000 0.977 12 G CA 0.390 45.572 45.100 0.137 0.000 0.659 12 G HN 0.988 9.791 8.290 0.137 -0.431 0.533 13 G N -2.729 106.235 108.800 0.273 0.000 2.153 13 G HA2 -0.525 nan 3.960 nan 0.000 0.252 13 G HA3 -0.525 nan 3.960 nan 0.000 0.252 13 G C -1.528 173.330 174.900 -0.071 0.000 0.994 13 G CA 0.314 45.464 45.100 0.082 0.000 0.698 13 G HN -0.133 8.243 8.290 0.398 0.152 0.521 14 V N 0.863 120.803 119.914 0.044 0.000 2.407 14 V HA 0.427 nan 4.120 nan 0.000 0.278 14 V C -0.634 175.440 176.094 -0.033 0.000 1.037 14 V CA 0.021 62.303 62.300 -0.029 0.000 0.900 14 V CB 0.437 32.286 31.823 0.043 0.000 0.983 14 V HN -0.773 7.481 8.190 0.162 0.033 0.459 15 I N 8.610 129.003 120.570 -0.294 0.000 2.437 15 I HA 0.508 nan 4.170 nan 0.000 0.279 15 I C -2.405 173.636 176.117 -0.127 0.000 1.028 15 I CA -3.144 57.868 61.300 -0.479 0.000 1.142 15 I CB 2.526 39.916 38.000 -1.015 0.000 1.266 15 I HN 0.812 8.795 8.210 -0.377 0.000 0.461 16 P HA 0.425 nan 4.420 nan 0.000 0.280 16 P C -2.015 175.371 177.300 0.145 0.000 1.244 16 P CA -0.550 62.589 63.100 0.066 0.000 0.784 16 P CB -0.076 31.688 31.700 0.108 0.000 0.913 17 Y N -0.024 120.276 120.300 -0.000 0.000 2.638 17 Y HA 0.905 nan 4.550 nan 0.000 0.339 17 Y C -2.372 173.449 175.900 -0.132 0.000 1.084 17 Y CA -2.643 55.443 58.100 -0.023 0.000 1.068 17 Y CB 3.275 41.656 38.460 -0.132 0.000 1.294 17 Y HN 0.571 8.553 8.280 -0.497 0.000 0.480 18 T N -4.275 110.275 114.554 -0.007 0.000 2.894 18 T HA 0.380 nan 4.350 nan 0.000 0.309 18 T C -2.178 172.524 174.700 0.003 0.000 1.208 18 T CA -1.857 60.188 62.100 -0.093 0.000 1.016 18 T CB 2.871 71.759 68.868 0.032 0.000 1.192 18 T HN 0.560 8.915 8.240 0.192 0.000 0.491 19 F N 0.784 120.849 119.950 0.191 0.000 2.426 19 F HA 0.602 nan 4.527 nan 0.000 0.348 19 F C -0.675 175.201 175.800 0.126 0.000 1.124 19 F CA -2.369 55.727 58.000 0.160 0.000 1.008 19 F CB 1.826 40.902 39.000 0.127 0.000 1.139 19 F HN 0.371 8.776 8.300 0.175 0.000 0.452 20 A N 4.809 127.825 122.820 0.327 0.000 2.341 20 A HA 0.391 nan 4.320 nan 0.000 0.326 20 A C -0.265 177.436 177.584 0.196 0.000 1.402 20 A CA -1.221 50.947 52.037 0.218 0.000 0.957 20 A CB -0.090 19.013 19.000 0.171 0.000 1.151 20 A HN 0.807 9.179 8.150 0.370 0.000 0.533 21 G N 3.618 112.504 108.800 0.142 0.000 2.198 21 G HA2 -0.334 nan 3.960 nan 0.000 0.260 21 G HA3 -0.334 nan 3.960 nan 0.000 0.260 21 G C -1.163 173.778 174.900 0.068 0.000 1.025 21 G CA 0.370 45.529 45.100 0.098 0.000 0.769 21 G HN 0.204 8.576 8.290 0.138 0.000 0.507 22 V N -2.309 117.637 119.914 0.054 0.000 2.465 22 V HA 0.093 nan 4.120 nan 0.000 0.279 22 V C 0.353 176.381 176.094 -0.111 0.000 1.045 22 V CA -1.459 60.811 62.300 -0.051 0.000 0.938 22 V CB 0.537 32.280 31.823 -0.133 0.000 0.986 22 V HN -0.515 7.701 8.190 0.106 0.037 0.467 23 S N 7.794 123.425 115.700 -0.115 0.000 2.589 23 S HA 0.085 nan 4.470 nan 0.000 0.265 23 S C 1.758 176.263 174.600 -0.158 0.000 1.342 23 S CA -0.578 57.556 58.200 -0.109 0.000 1.005 23 S CB 1.018 64.164 63.200 -0.090 0.000 0.909 23 S HN 0.215 8.459 8.310 -0.109 0.000 0.555 24 G N 1.339 110.067 108.800 -0.120 0.000 2.459 24 G HA2 -0.293 nan 3.960 nan 0.000 0.217 24 G HA3 -0.293 nan 3.960 nan 0.000 0.217 24 G C 1.346 176.161 174.900 -0.142 0.000 1.183 24 G CA 1.952 46.977 45.100 -0.125 0.000 0.776 24 G HN 0.417 8.654 8.290 -0.089 0.000 0.552 25 A N 1.915 124.666 122.820 -0.115 0.000 1.903 25 A HA -0.268 nan 4.320 nan 0.000 0.219 25 A C 2.452 179.948 177.584 -0.147 0.000 1.191 25 A CA 3.123 55.093 52.037 -0.111 0.000 0.638 25 A CB -0.502 18.441 19.000 -0.096 0.000 0.823 25 A HN 0.182 8.273 8.150 -0.098 0.000 0.451 26 D N -1.858 118.436 120.400 -0.177 0.000 2.144 26 D HA -0.256 nan 4.640 nan 0.000 0.200 26 D C 2.638 178.763 176.300 -0.291 0.000 0.978 26 D CA 3.140 57.012 54.000 -0.215 0.000 0.833 26 D CB -0.347 40.328 40.800 -0.207 0.000 0.961 26 D HN -0.614 7.659 8.370 -0.164 -0.001 0.470 27 Q N 0.360 119.919 119.800 -0.400 0.000 2.050 27 Q HA -0.366 nan 4.340 nan 0.000 0.202 27 Q C 2.679 178.496 176.000 -0.304 0.000 0.980 27 Q CA 3.490 58.920 55.803 -0.620 0.000 0.840 27 Q CB 0.100 28.431 28.738 -0.678 0.000 0.898 27 Q HN 0.144 8.125 8.270 -0.346 0.082 0.424 28 S N 0.462 116.050 115.700 -0.188 0.000 2.382 28 S HA -0.366 nan 4.470 nan 0.000 0.228 28 S C 1.852 176.404 174.600 -0.080 0.000 1.027 28 S CA 3.860 62.001 58.200 -0.099 0.000 0.991 28 S CB -0.548 62.607 63.200 -0.075 0.000 0.823 28 S HN 0.168 8.361 8.310 -0.195 0.000 0.469 29 A N 1.733 124.492 122.820 -0.101 0.000 1.902 29 A HA -0.242 nan 4.320 nan 0.000 0.217 29 A C 2.021 179.567 177.584 -0.064 0.000 1.181 29 A CA 2.908 54.906 52.037 -0.066 0.000 0.623 29 A CB -0.722 18.220 19.000 -0.096 0.000 0.818 29 A HN -0.432 7.639 8.150 -0.132 0.000 0.443 30 I N -1.460 119.040 120.570 -0.117 0.000 2.226 30 I HA -0.544 nan 4.170 nan 0.000 0.245 30 I C 1.846 177.884 176.117 -0.132 0.000 1.100 30 I CA 4.082 65.311 61.300 -0.118 0.000 1.374 30 I CB -0.013 37.940 38.000 -0.078 0.000 1.057 30 I HN -0.169 7.870 8.210 -0.161 0.074 0.413 31 L N -1.331 119.844 121.223 -0.080 0.000 2.131 31 L HA -0.472 nan 4.340 nan 0.000 0.210 31 L C 2.182 179.014 176.870 -0.064 0.000 1.092 31 L CA 3.366 58.158 54.840 -0.079 0.000 0.759 31 L CB -0.709 41.349 42.059 -0.002 0.000 0.903 31 L HN 0.254 8.441 8.230 -0.073 0.000 0.435 32 S N -0.710 114.984 115.700 -0.011 0.000 2.402 32 S HA -0.281 nan 4.470 nan 0.000 0.229 32 S C 2.294 176.952 174.600 0.098 0.000 1.021 32 S CA 3.837 62.083 58.200 0.077 0.000 0.974 32 S CB -0.524 62.752 63.200 0.127 0.000 0.800 32 S HN -0.175 8.127 8.310 -0.013 0.000 0.484 33 G N 1.300 110.060 108.800 -0.068 0.000 2.402 33 G HA2 -0.205 nan 3.960 nan 0.000 0.216 33 G HA3 -0.205 nan 3.960 nan 0.000 0.216 33 G C 1.050 175.798 174.900 -0.253 0.000 1.162 33 G CA 1.798 46.719 45.100 -0.298 0.000 0.777 33 G HN -0.703 7.425 8.290 -0.068 0.121 0.539 34 M N 1.307 120.722 119.600 -0.308 0.000 2.175 34 M HA -0.417 nan 4.480 nan 0.000 0.264 34 M C 1.703 177.953 176.300 -0.083 0.000 1.063 34 M CA 3.803 58.863 55.300 -0.400 0.000 1.119 34 M CB -0.107 32.090 32.600 -0.672 0.000 1.377 34 M HN -0.272 7.763 8.290 -0.298 0.076 0.415 35 Q N -0.179 119.599 119.800 -0.036 0.000 2.061 35 Q HA -0.414 nan 4.340 nan 0.000 0.204 35 Q C 1.899 177.931 176.000 0.052 0.000 0.984 35 Q CA 3.755 59.577 55.803 0.032 0.000 0.846 35 Q CB -0.198 28.567 28.738 0.045 0.000 0.902 35 Q HN 0.198 8.239 8.270 -0.059 0.193 0.421 36 E N -0.166 120.075 120.200 0.068 0.000 2.118 36 E HA -0.314 nan 4.350 nan 0.000 0.195 36 E C 2.470 179.094 176.600 0.040 0.000 0.992 36 E CA 2.938 59.386 56.400 0.081 0.000 0.804 36 E CB -0.312 29.482 29.700 0.157 0.000 0.741 36 E HN -0.615 7.791 8.360 0.077 0.000 0.458 37 L N -1.381 119.861 121.223 0.032 0.000 2.017 37 L HA -0.405 nan 4.340 nan 0.000 0.208 37 L C 2.322 179.223 176.870 0.052 0.000 1.073 37 L CA 3.057 57.929 54.840 0.053 0.000 0.745 37 L CB -0.011 42.141 42.059 0.155 0.000 0.894 37 L HN -0.706 7.435 8.230 0.008 0.094 0.432 38 E N -1.630 118.619 120.200 0.083 0.000 2.152 38 E HA -0.346 nan 4.350 nan 0.000 0.192 38 E C 3.069 179.684 176.600 0.025 0.000 0.983 38 E CA 2.951 59.383 56.400 0.052 0.000 0.818 38 E CB -0.351 29.399 29.700 0.084 0.000 0.758 38 E HN -0.222 8.203 8.360 0.109 0.000 0.467 39 E N -0.441 119.776 120.200 0.028 0.000 2.072 39 E HA -0.227 nan 4.350 nan 0.000 0.191 39 E C 1.760 178.361 176.600 0.003 0.000 0.985 39 E CA 2.357 58.766 56.400 0.015 0.000 0.801 39 E CB -0.054 29.656 29.700 0.016 0.000 0.750 39 E HN -0.163 8.220 8.360 0.039 0.000 0.452 40 K N -4.812 115.588 120.400 -0.000 0.000 2.361 40 K HA 0.116 nan 4.320 nan 0.000 0.194 40 K C -0.046 176.545 176.600 -0.015 0.000 1.032 40 K CA 0.149 56.430 56.287 -0.011 0.000 1.048 40 K CB 1.412 33.902 32.500 -0.016 0.000 0.842 40 K HN -0.570 7.684 8.250 0.007 0.000 0.526 41 T N -6.087 108.455 114.554 -0.020 0.000 2.865 41 T HA 0.482 nan 4.350 nan 0.000 0.294 41 T C -0.011 174.664 174.700 -0.042 0.000 1.119 41 T CA -1.601 60.479 62.100 -0.034 0.000 1.007 41 T CB 3.144 71.973 68.868 -0.065 0.000 1.225 41 T HN -0.435 7.700 8.240 -0.013 0.097 0.515 42 c N -2.134 116.439 118.600 -0.045 0.000 2.491 42 c HA 0.265 nan 4.570 nan 0.000 0.277 42 c C 0.656 174.681 174.090 -0.108 0.000 1.455 42 c CA -0.838 55.464 56.329 -0.045 0.000 1.758 42 c CB -1.343 41.165 42.510 -0.003 0.000 1.745 42 c HN 0.124 8.622 8.230 -0.031 -0.286 0.558 43 I N 2.286 122.740 120.570 -0.193 0.000 2.710 43 I HA -0.130 nan 4.170 nan 0.000 0.286 43 I C -0.293 175.657 176.117 -0.278 0.000 1.181 43 I CA 0.654 61.756 61.300 -0.331 0.000 1.430 43 I CB -0.659 37.074 38.000 -0.446 0.000 1.367 43 I HN -0.736 7.293 8.210 -0.171 0.079 0.577 44 R N 3.594 123.884 120.500 -0.349 0.000 2.628 44 R HA 0.434 nan 4.340 nan 0.000 0.288 44 R C -1.890 174.197 176.300 -0.355 0.000 0.980 44 R CA -2.468 53.503 56.100 -0.214 0.000 0.891 44 R CB 3.542 33.794 30.300 -0.080 0.000 1.188 44 R HN 0.574 8.612 8.270 -0.386 0.000 0.450 45 F N 2.101 122.043 119.950 -0.013 0.000 2.388 45 F HA 0.459 nan 4.527 nan 0.000 0.358 45 F C -0.678 175.256 175.800 0.223 0.000 1.122 45 F CA -0.622 57.414 58.000 0.060 0.000 1.056 45 F CB 1.047 39.996 39.000 -0.085 0.000 1.155 45 F HN 0.550 9.308 8.300 0.199 -0.339 0.461 46 V N -0.057 120.056 119.914 0.332 0.000 2.680 46 V HA 0.585 nan 4.120 nan 0.000 0.309 46 V C -2.681 173.263 176.094 -0.251 0.000 1.052 46 V CA -4.677 57.690 62.300 0.112 0.000 0.908 46 V CB 2.012 33.847 31.823 0.019 0.000 1.001 46 V HN 0.398 8.758 8.190 0.283 0.000 0.431 47 P HA 0.054 nan 4.420 nan 0.000 0.266 47 P C -1.830 175.203 177.300 -0.445 0.000 1.215 47 P CA 0.118 62.779 63.100 -0.733 0.000 0.763 47 P CB 0.064 31.540 31.700 -0.373 0.000 0.806 48 R N 5.897 126.104 120.500 -0.488 0.000 2.442 48 R HA -0.079 nan 4.340 nan 0.000 0.291 48 R C 0.032 176.153 176.300 -0.299 0.000 1.069 48 R CA 0.635 56.525 56.100 -0.349 0.000 1.022 48 R CB 0.615 30.642 30.300 -0.455 0.000 0.976 48 R HN 0.371 8.145 8.270 -0.660 0.100 0.443 49 T N 2.524 116.947 114.554 -0.218 0.000 3.205 49 T HA 0.139 nan 4.350 nan 0.000 0.238 49 T C 0.061 174.667 174.700 -0.156 0.000 0.974 49 T CA 1.301 63.302 62.100 -0.165 0.000 1.246 49 T CB 0.489 69.292 68.868 -0.108 0.000 1.007 49 T HN 0.406 8.809 8.240 -0.181 -0.272 0.414 50 T N -3.094 111.387 114.554 -0.121 0.000 3.087 50 T HA 0.219 nan 4.350 nan 0.000 0.283 50 T C -0.032 174.635 174.700 -0.055 0.000 0.956 50 T CA -0.449 61.600 62.100 -0.084 0.000 0.894 50 T CB 0.202 69.043 68.868 -0.046 0.000 1.160 50 T HN -0.101 8.074 8.240 -0.108 0.000 0.532 51 E N 3.567 123.731 120.200 -0.059 0.000 2.414 51 E HA 0.001 nan 4.350 nan 0.000 0.263 51 E C 0.936 177.596 176.600 0.100 0.000 1.000 51 E CA -0.426 55.992 56.400 0.030 0.000 0.914 51 E CB 0.564 30.308 29.700 0.074 0.000 0.948 51 E HN -0.380 7.912 8.360 -0.113 0.000 0.444 52 S N 3.591 119.375 115.700 0.140 0.000 2.414 52 S HA -0.191 nan 4.470 nan 0.000 0.227 52 S C -0.052 174.723 174.600 0.292 0.000 1.022 52 S CA 2.172 60.487 58.200 0.191 0.000 0.958 52 S CB 0.226 63.483 63.200 0.094 0.000 0.797 52 S HN 0.342 8.713 8.310 0.102 0.000 0.493 53 D N 2.539 123.094 120.400 0.258 0.000 2.317 53 D HA 0.252 nan 4.640 nan 0.000 0.234 53 D C -1.569 175.064 176.300 0.555 0.000 1.112 53 D CA -0.154 53.992 54.000 0.244 0.000 0.840 53 D CB 0.354 41.172 40.800 0.030 0.000 1.078 53 D HN -0.385 8.105 8.370 0.199 0.000 0.486 54 Y N -2.396 118.119 120.300 0.357 0.000 2.764 54 Y HA 0.585 nan 4.550 nan 0.000 0.331 54 Y C -2.641 173.479 175.900 0.367 0.000 1.280 54 Y CA -1.816 56.513 58.100 0.382 0.000 1.065 54 Y CB 1.585 40.148 38.460 0.172 0.000 1.319 54 Y HN 0.435 8.789 8.280 0.123 0.000 0.453 55 V N -0.322 119.810 119.914 0.364 0.000 2.384 55 V HA 0.372 nan 4.120 nan 0.000 0.287 55 V C -1.902 174.356 176.094 0.275 0.000 1.020 55 V CA -1.236 61.207 62.300 0.239 0.000 0.850 55 V CB 1.219 33.147 31.823 0.176 0.000 0.987 55 V HN 0.542 8.990 8.190 0.430 0.000 0.436 56 E N 7.998 128.312 120.200 0.190 0.000 2.115 56 E HA 0.590 nan 4.350 nan 0.000 0.282 56 E C -1.378 175.387 176.600 0.275 0.000 0.987 56 E CA -1.824 54.718 56.400 0.236 0.000 0.797 56 E CB 2.096 31.885 29.700 0.148 0.000 1.086 56 E HN 0.851 9.174 8.360 0.125 0.112 0.397 57 I N 7.221 127.963 120.570 0.287 0.000 2.353 57 I HA 0.615 nan 4.170 nan 0.000 0.293 57 I C -1.549 174.817 176.117 0.415 0.000 0.992 57 I CA -0.198 61.287 61.300 0.308 0.000 1.268 57 I CB 1.031 39.199 38.000 0.279 0.000 1.387 57 I HN 0.844 9.210 8.210 0.260 0.000 0.478 58 F N 3.896 123.866 119.950 0.033 0.000 2.599 58 F HA 0.784 nan 4.527 nan 0.000 0.311 58 F C -1.953 173.822 175.800 -0.041 0.000 1.076 58 F CA -2.291 55.722 58.000 0.022 0.000 0.937 58 F CB 2.746 41.762 39.000 0.028 0.000 1.282 58 F HN 0.343 8.765 8.300 0.205 0.000 0.460 59 T N -4.076 110.418 114.554 -0.100 0.000 3.040 59 T HA 0.329 nan 4.350 nan 0.000 0.266 59 T C 1.224 175.851 174.700 -0.121 0.000 1.005 59 T CA 0.480 62.449 62.100 -0.218 0.000 0.906 59 T CB -0.266 68.514 68.868 -0.147 0.000 1.082 59 T HN 0.800 9.088 8.240 0.080 0.000 0.531 60 S N 1.491 117.223 115.700 0.054 0.000 2.603 60 S HA -0.035 nan 4.470 nan 0.000 0.220 60 S C 0.676 175.364 174.600 0.147 0.000 0.967 60 S CA 1.759 60.030 58.200 0.118 0.000 0.920 60 S CB -0.458 62.855 63.200 0.189 0.000 0.773 60 S HN 0.234 8.665 8.310 0.202 0.000 0.529 61 G N 2.430 111.280 108.800 0.083 0.000 2.504 61 G HA2 0.009 nan 3.960 nan 0.000 0.257 61 G HA3 0.009 nan 3.960 nan 0.000 0.257 61 G C -1.608 173.346 174.900 0.090 0.000 1.451 61 G CA -0.890 44.319 45.100 0.181 0.000 1.059 61 G HN -0.359 7.750 8.290 -0.172 0.077 0.550 62 S N 0.732 116.546 115.700 0.189 0.000 2.596 62 S HA 0.141 nan 4.470 nan 0.000 0.318 62 S C -0.673 174.071 174.600 0.241 0.000 1.097 62 S CA -0.552 57.749 58.200 0.170 0.000 1.080 62 S CB 0.572 63.881 63.200 0.182 0.000 0.991 62 S HN -0.101 8.410 8.310 0.335 0.000 0.471 63 G N 6.585 115.469 108.800 0.141 0.000 2.756 63 G HA2 -0.337 nan 3.960 nan 0.000 0.678 63 G HA3 -0.337 nan 3.960 nan 0.000 0.678 63 G C -2.443 172.516 174.900 0.098 0.000 1.349 63 G CA -0.420 44.799 45.100 0.198 0.000 0.847 63 G HN 0.611 9.390 8.290 0.069 -0.448 0.548 64 c N 2.088 120.786 118.600 0.163 0.000 2.281 64 c HA 0.669 nan 4.570 nan 0.000 0.323 64 c C -0.364 173.895 174.090 0.281 0.000 1.270 64 c CA -2.025 54.349 56.329 0.075 0.000 1.559 64 c CB -0.703 41.877 42.510 0.118 0.000 2.239 64 c HN 0.300 8.675 8.230 0.242 0.000 0.488 65 W N 1.458 122.826 121.300 0.113 0.000 3.074 65 W HA 0.354 nan 4.660 nan 0.000 0.332 65 W C -2.995 173.583 176.519 0.099 0.000 1.253 65 W CA -1.856 55.562 57.345 0.123 0.000 1.180 65 W CB 1.686 31.175 29.460 0.048 0.000 1.445 65 W HN 0.600 8.546 8.180 -0.389 0.000 0.573 66 S N -1.580 114.386 115.700 0.443 0.000 2.552 66 S HA 0.419 nan 4.470 nan 0.000 0.272 66 S C -1.347 173.323 174.600 0.118 0.000 1.150 66 S CA -0.480 57.909 58.200 0.315 0.000 0.849 66 S CB 1.696 65.079 63.200 0.306 0.000 1.113 66 S HN -0.245 8.294 8.310 0.382 0.000 0.458 67 Y N 2.054 122.536 120.300 0.302 0.000 2.296 67 Y HA -0.056 nan 4.550 nan 0.000 0.343 67 Y C -0.408 175.561 175.900 0.114 0.000 1.292 67 Y CA 0.629 58.830 58.100 0.168 0.000 1.490 67 Y CB 0.918 39.482 38.460 0.173 0.000 1.359 67 Y HN 0.267 8.844 8.280 0.494 0.000 0.599 68 V N 0.890 120.900 119.914 0.160 0.000 2.370 68 V HA 0.116 nan 4.120 nan 0.000 0.279 68 V C -0.345 175.781 176.094 0.053 0.000 1.029 68 V CA -0.667 61.646 62.300 0.021 0.000 0.870 68 V CB 0.060 31.730 31.823 -0.255 0.000 0.984 68 V HN 0.028 8.325 8.190 0.178 0.000 0.451 69 G N 8.477 117.381 108.800 0.174 0.000 2.741 69 G HA2 -0.352 nan 3.960 nan 0.000 0.222 69 G HA3 -0.352 nan 3.960 nan 0.000 0.222 69 G C -2.206 172.855 174.900 0.268 0.000 1.364 69 G CA -0.430 44.808 45.100 0.229 0.000 0.866 69 G HN 0.314 8.673 8.290 0.239 0.075 0.555 70 R N 1.509 121.965 120.500 -0.073 0.000 2.202 70 R HA 0.131 nan 4.340 nan 0.000 0.334 70 R C 0.737 176.929 176.300 -0.180 0.000 1.036 70 R CA -0.696 55.084 56.100 -0.534 0.000 0.878 70 R CB 0.475 29.892 30.300 -1.471 0.000 1.067 70 R HN 0.039 8.140 8.270 -0.083 0.120 0.457 71 I N 1.122 121.627 120.570 -0.110 0.000 3.883 71 I HA 0.214 nan 4.170 nan 0.000 0.326 71 I C -0.648 175.400 176.117 -0.116 0.000 1.283 71 I CA 0.029 61.289 61.300 -0.066 0.000 1.161 71 I CB 0.281 38.199 38.000 -0.137 0.000 1.012 71 I HN 0.745 9.290 8.210 -0.074 -0.380 0.421 72 S N -2.125 113.465 115.700 -0.183 0.000 3.089 72 S HA -0.288 nan 4.470 nan 0.000 0.857 72 S C -0.390 174.143 174.600 -0.112 0.000 1.012 72 S CA 0.534 58.643 58.200 -0.152 0.000 1.286 72 S CB -0.394 62.732 63.200 -0.122 0.000 0.913 72 S HN -0.296 7.797 8.310 -0.271 0.055 0.247 73 G N 2.437 111.189 108.800 -0.079 0.000 2.549 73 G HA2 -0.316 nan 3.960 nan 0.000 0.404 73 G HA3 -0.316 nan 3.960 nan 0.000 0.404 73 G C -2.655 172.133 174.900 -0.187 0.000 1.292 73 G CA -0.683 44.368 45.100 -0.082 0.000 0.935 73 G HN -0.184 8.383 8.290 -0.053 -0.310 0.512 74 A N 1.155 123.782 122.820 -0.323 0.000 2.269 74 A HA 0.414 nan 4.320 nan 0.000 0.302 74 A C -0.842 176.560 177.584 -0.304 0.000 1.266 74 A CA -0.261 51.346 52.037 -0.716 0.000 0.894 74 A CB -0.120 18.420 19.000 -0.767 0.000 1.147 74 A HN 0.021 8.050 8.150 -0.202 0.000 0.537 75 Q N 4.773 124.476 119.800 -0.163 0.000 2.266 75 Q HA 0.256 nan 4.340 nan 0.000 0.261 75 Q C -1.440 174.677 176.000 0.195 0.000 0.985 75 Q CA -1.785 54.046 55.803 0.047 0.000 0.873 75 Q CB 2.191 30.998 28.738 0.115 0.000 1.306 75 Q HN 0.734 8.902 8.270 -0.170 0.000 0.447 76 Q N 0.941 120.974 119.800 0.388 0.000 2.230 76 Q HA 0.639 nan 4.340 nan 0.000 0.248 76 Q C -1.314 174.879 176.000 0.321 0.000 0.915 76 Q CA -0.528 55.510 55.803 0.392 0.000 0.900 76 Q CB 2.161 31.192 28.738 0.488 0.000 1.229 76 Q HN 0.257 8.852 8.270 0.542 0.000 0.439 77 V N 2.376 122.379 119.914 0.147 0.000 2.443 77 V HA 0.385 nan 4.120 nan 0.000 0.293 77 V C -1.912 173.930 176.094 -0.420 0.000 1.021 77 V CA -1.031 61.218 62.300 -0.085 0.000 0.848 77 V CB 1.689 33.530 31.823 0.029 0.000 0.998 77 V HN 0.269 8.619 8.190 0.266 0.000 0.424 78 S N 6.015 121.092 115.700 -1.038 0.000 2.457 78 S HA 0.822 nan 4.470 nan 0.000 0.289 78 S C -1.034 173.094 174.600 -0.785 0.000 1.163 78 S CA -1.764 55.586 58.200 -1.418 0.000 1.078 78 S CB 0.931 62.861 63.200 -2.117 0.000 0.987 78 S HN 0.681 8.294 8.310 -1.161 0.000 0.482 79 L N 7.378 128.219 121.223 -0.638 0.000 2.470 79 L HA 0.228 nan 4.340 nan 0.000 0.256 79 L C -1.138 175.537 176.870 -0.326 0.000 1.357 79 L CA -1.030 53.599 54.840 -0.352 0.000 0.902 79 L CB 1.225 43.139 42.059 -0.241 0.000 1.121 79 L HN 0.542 8.291 8.230 -0.802 0.000 0.507 80 Q N 3.288 122.912 119.800 -0.294 0.000 2.485 80 Q HA -0.290 nan 4.340 nan 0.000 0.348 80 Q C 0.439 176.330 176.000 -0.183 0.000 1.097 80 Q CA 0.844 56.525 55.803 -0.204 0.000 1.079 80 Q CB 0.966 29.635 28.738 -0.115 0.000 1.108 80 Q HN -0.216 7.878 8.270 -0.294 0.000 0.400 81 A N 7.461 130.188 122.820 -0.155 0.000 1.903 81 A HA -0.343 nan 4.320 nan 0.000 0.219 81 A C 0.235 177.714 177.584 -0.174 0.000 1.191 81 A CA 2.784 54.729 52.037 -0.154 0.000 0.638 81 A CB -0.108 18.826 19.000 -0.109 0.000 0.823 81 A HN 0.860 8.845 8.150 -0.135 0.083 0.451 82 N N -1.937 116.680 118.700 -0.138 0.000 3.044 82 N HA 0.007 nan 4.740 nan 0.000 0.254 82 N C -0.710 174.727 175.510 -0.121 0.000 1.253 82 N CA 0.199 53.166 53.050 -0.137 0.000 0.944 82 N CB -1.059 37.371 38.487 -0.095 0.000 1.217 82 N HN -0.189 8.124 8.380 -0.111 0.000 0.498 83 G N -0.723 107.984 108.800 -0.155 0.000 3.609 83 G HA2 -0.137 nan 3.960 nan 0.000 0.219 83 G HA3 -0.137 nan 3.960 nan 0.000 0.219 83 G C -0.475 174.418 174.900 -0.011 0.000 0.951 83 G CA 0.857 45.921 45.100 -0.059 0.000 0.867 83 G HN -0.192 7.945 8.290 -0.256 0.000 0.478 84 c N 0.926 119.447 118.600 -0.131 0.000 3.230 84 c HA 0.360 nan 4.570 nan 0.000 0.300 84 c C 0.514 174.494 174.090 -0.183 0.000 1.292 84 c CA 0.410 56.697 56.329 -0.071 0.000 1.707 84 c CB 0.590 43.047 42.510 -0.089 0.000 2.181 84 c HN -0.328 7.788 8.230 -0.190 0.000 0.655 85 V N 1.901 121.544 119.914 -0.451 0.000 1.973 85 V HA -0.022 nan 4.120 nan 0.000 0.255 85 V C -1.225 174.482 176.094 -0.645 0.000 1.605 85 V CA 0.307 62.331 62.300 -0.460 0.000 1.542 85 V CB -2.649 28.941 31.823 -0.388 0.000 1.504 85 V HN 0.104 7.981 8.190 -0.522 0.000 0.505 86 Y N 1.046 121.340 120.300 -0.010 0.000 2.512 86 Y HA 0.355 nan 4.550 nan 0.000 0.348 86 Y C 0.214 176.151 175.900 0.061 0.000 0.990 86 Y CA -1.399 56.722 58.100 0.036 0.000 1.033 86 Y CB 3.433 41.939 38.460 0.077 0.000 1.259 86 Y HN -0.293 7.920 8.280 -0.026 0.052 0.461 87 H N 5.223 124.364 119.070 0.119 0.000 2.289 87 H HA -0.459 nan 4.556 nan 0.000 0.294 87 H C 1.675 177.036 175.328 0.055 0.000 1.095 87 H CA 4.767 60.840 56.048 0.042 0.000 1.256 87 H CB 0.162 29.925 29.762 0.003 0.000 1.359 87 H HN 0.678 9.157 8.280 0.332 0.000 0.487 88 G N -4.045 104.857 108.800 0.170 0.000 2.432 88 G HA2 -0.333 nan 3.960 nan 0.000 0.219 88 G HA3 -0.333 nan 3.960 nan 0.000 0.219 88 G C 1.027 175.986 174.900 0.099 0.000 1.135 88 G CA 2.154 47.308 45.100 0.091 0.000 0.767 88 G HN 0.652 9.091 8.290 0.247 0.000 0.550 89 T N 5.237 119.881 114.554 0.151 0.000 2.851 89 T HA -0.143 nan 4.350 nan 0.000 0.262 89 T C 2.089 176.852 174.700 0.105 0.000 1.043 89 T CA 4.142 66.329 62.100 0.144 0.000 1.140 89 T CB -0.365 68.621 68.868 0.197 0.000 0.872 89 T HN -0.870 7.396 8.240 0.221 0.107 0.446 90 I N 2.074 122.659 120.570 0.026 0.000 2.127 90 I HA -0.575 nan 4.170 nan 0.000 0.241 90 I C 1.395 177.470 176.117 -0.070 0.000 1.075 90 I CA 5.065 66.335 61.300 -0.051 0.000 1.334 90 I CB -0.352 37.579 38.000 -0.116 0.000 1.040 90 I HN 0.213 8.447 8.210 0.040 0.000 0.405 91 I N -1.464 119.038 120.570 -0.113 0.000 2.163 91 I HA -0.677 nan 4.170 nan 0.000 0.243 91 I C 1.587 177.687 176.117 -0.028 0.000 1.085 91 I CA 4.403 65.634 61.300 -0.114 0.000 1.347 91 I CB -0.476 37.431 38.000 -0.154 0.000 1.044 91 I HN -0.216 7.904 8.210 -0.150 0.000 0.408 92 H N 0.422 119.452 119.070 -0.066 0.000 2.289 92 H HA -0.479 nan 4.556 nan 0.000 0.296 92 H C 2.434 177.696 175.328 -0.111 0.000 1.091 92 H CA 4.499 60.505 56.048 -0.071 0.000 1.274 92 H CB 0.132 29.904 29.762 0.016 0.000 1.364 92 H HN -0.585 7.779 8.280 0.141 0.000 0.490 93 E N -1.948 118.351 120.200 0.165 0.000 2.072 93 E HA -0.291 nan 4.350 nan 0.000 0.191 93 E C 2.783 179.458 176.600 0.125 0.000 0.985 93 E CA 2.400 58.917 56.400 0.194 0.000 0.801 93 E CB -0.449 29.355 29.700 0.173 0.000 0.750 93 E HN -0.082 8.406 8.360 0.213 0.000 0.452 94 L N -0.445 120.807 121.223 0.048 0.000 2.093 94 L HA -0.309 nan 4.340 nan 0.000 0.208 94 L C 2.225 179.153 176.870 0.097 0.000 1.085 94 L CA 2.749 57.632 54.840 0.071 0.000 0.755 94 L CB -0.205 41.854 42.059 0.001 0.000 0.904 94 L HN -0.144 8.095 8.230 0.014 0.000 0.435 95 M N -1.374 118.227 119.600 0.000 0.000 2.279 95 M HA -0.478 nan 4.480 nan 0.000 0.264 95 M C 1.656 178.026 176.300 0.116 0.000 1.062 95 M CA 3.572 58.866 55.300 -0.010 0.000 1.099 95 M CB -0.271 32.219 32.600 -0.182 0.000 1.394 95 M HN 0.179 8.435 8.290 -0.056 0.000 0.426 96 H N -0.916 118.187 119.070 0.054 0.000 2.299 96 H HA -0.225 nan 4.556 nan 0.000 0.302 96 H C 2.118 177.535 175.328 0.148 0.000 1.078 96 H CA 2.839 58.922 56.048 0.057 0.000 1.323 96 H CB -0.211 29.584 29.762 0.055 0.000 1.381 96 H HN -0.582 7.558 8.280 -0.029 0.122 0.498 97 A N -0.475 122.547 122.820 0.337 0.000 1.986 97 A HA -0.291 nan 4.320 nan 0.000 0.220 97 A C 2.171 180.021 177.584 0.444 0.000 1.171 97 A CA 3.037 55.299 52.037 0.374 0.000 0.640 97 A CB -0.938 18.228 19.000 0.276 0.000 0.811 97 A HN -0.320 8.018 8.150 0.314 0.000 0.451 98 I N -6.167 114.596 120.570 0.321 0.000 2.546 98 I HA -0.413 nan 4.170 nan 0.000 0.255 98 I C 0.176 176.593 176.117 0.501 0.000 1.163 98 I CA 2.641 64.163 61.300 0.369 0.000 1.457 98 I CB 0.296 38.434 38.000 0.231 0.000 1.092 98 I HN -0.187 8.051 8.210 0.263 0.129 0.434 99 G N -4.596 104.395 108.800 0.319 0.000 2.456 99 G HA2 -0.182 nan 3.960 nan 0.000 0.208 99 G HA3 -0.182 nan 3.960 nan 0.000 0.208 99 G C -1.552 173.121 174.900 -0.378 0.000 1.004 99 G CA -0.432 44.664 45.100 -0.007 0.000 0.791 99 G HN -0.455 7.888 8.290 0.322 0.140 0.537 100 F N 0.067 119.977 119.950 -0.065 0.000 2.458 100 F HA 0.841 nan 4.527 nan 0.000 0.330 100 F C -1.078 174.661 175.800 -0.102 0.000 1.082 100 F CA -1.033 56.902 58.000 -0.108 0.000 0.995 100 F CB 2.050 41.025 39.000 -0.042 0.000 1.170 100 F HN -0.277 8.234 8.300 0.352 0.000 0.478 101 Y N 0.983 121.366 120.300 0.138 0.000 2.518 101 Y HA 0.298 nan 4.550 nan 0.000 0.332 101 Y C -0.070 175.815 175.900 -0.025 0.000 1.276 101 Y CA -0.903 57.197 58.100 -0.001 0.000 1.418 101 Y CB 1.812 40.228 38.460 -0.074 0.000 1.527 101 Y HN 0.163 8.547 8.280 0.173 0.000 0.549 102 H N -0.909 118.284 119.070 0.205 0.000 2.707 102 H HA -0.074 nan 4.556 nan 0.000 0.359 102 H C 0.520 175.750 175.328 -0.163 0.000 1.113 102 H CA 0.911 56.930 56.048 -0.049 0.000 1.422 102 H CB 1.079 30.607 29.762 -0.389 0.000 1.443 102 H HN 0.365 8.593 8.280 -0.086 0.000 0.591 103 E N 3.257 123.454 120.200 -0.006 0.000 2.072 103 E HA -0.289 nan 4.350 nan 0.000 0.191 103 E C 1.639 178.066 176.600 -0.288 0.000 0.985 103 E CA 3.045 59.344 56.400 -0.168 0.000 0.801 103 E CB 0.216 29.824 29.700 -0.152 0.000 0.750 103 E HN 0.301 8.595 8.360 0.121 0.138 0.452 104 H N -5.971 112.876 119.070 -0.371 0.000 2.567 104 H HA 0.030 nan 4.556 nan 0.000 0.276 104 H C 0.134 175.457 175.328 -0.008 0.000 1.016 104 H CA 1.151 57.054 56.048 -0.241 0.000 1.186 104 H CB -0.996 28.443 29.762 -0.539 0.000 1.351 104 H HN 0.138 8.224 8.280 -0.323 0.000 0.605 105 T N -5.288 108.990 114.554 -0.460 0.000 3.129 105 T HA 0.259 nan 4.350 nan 0.000 0.267 105 T C -0.169 174.487 174.700 -0.073 0.000 1.018 105 T CA -1.628 60.320 62.100 -0.254 0.000 0.903 105 T CB -0.025 68.631 68.868 -0.353 0.000 1.067 105 T HN -0.495 7.277 8.240 -0.458 0.193 0.549 106 R N 1.892 122.420 120.500 0.046 0.000 2.784 106 R HA -0.044 nan 4.340 nan 0.000 0.266 106 R C 1.602 178.010 176.300 0.180 0.000 1.044 106 R CA 1.031 57.231 56.100 0.167 0.000 1.151 106 R CB 0.520 31.012 30.300 0.320 0.000 1.037 106 R HN -0.552 7.686 8.270 0.049 0.061 0.478 107 M N 0.658 120.372 119.600 0.189 0.000 2.358 107 M HA -0.299 nan 4.480 nan 0.000 0.264 107 M C 0.777 177.206 176.300 0.215 0.000 1.064 107 M CA 3.430 58.820 55.300 0.151 0.000 1.093 107 M CB -0.194 32.457 32.600 0.085 0.000 1.401 107 M HN 0.814 9.209 8.290 0.175 0.000 0.440 108 D N -4.052 116.539 120.400 0.318 0.000 2.388 108 D HA 0.192 nan 4.640 nan 0.000 0.221 108 D C 0.893 177.354 176.300 0.268 0.000 1.133 108 D CA -1.009 53.151 54.000 0.266 0.000 0.831 108 D CB -0.679 40.291 40.800 0.283 0.000 0.962 108 D HN -0.429 8.159 8.370 0.423 0.035 0.502 109 R N -0.126 120.530 120.500 0.261 0.000 2.127 109 R HA -0.318 nan 4.340 nan 0.000 0.238 109 R C 0.955 177.326 176.300 0.118 0.000 1.134 109 R CA 3.245 59.477 56.100 0.221 0.000 0.975 109 R CB -0.872 29.620 30.300 0.320 0.000 0.865 109 R HN -0.521 7.831 8.270 0.250 0.068 0.447 110 D N -2.345 118.121 120.400 0.110 0.000 2.310 110 D HA -0.205 nan 4.640 nan 0.000 0.212 110 D C 0.951 177.243 176.300 -0.014 0.000 0.965 110 D CA 2.155 56.193 54.000 0.063 0.000 0.879 110 D CB -1.030 39.810 40.800 0.066 0.000 0.921 110 D HN 0.426 8.856 8.370 0.130 0.018 0.510 111 N N -2.593 116.071 118.700 -0.060 0.000 2.396 111 N HA -0.114 nan 4.740 nan 0.000 0.180 111 N C 0.183 175.378 175.510 -0.526 0.000 1.028 111 N CA 1.619 54.488 53.050 -0.300 0.000 0.893 111 N CB 0.282 38.491 38.487 -0.463 0.000 0.967 111 N HN -0.109 8.133 8.380 0.032 0.158 0.440 112 Y N -4.649 115.474 120.300 -0.296 0.000 2.607 112 Y HA 0.012 nan 4.550 nan 0.000 0.276 112 Y C -1.023 174.853 175.900 -0.040 0.000 1.117 112 Y CA 1.343 59.234 58.100 -0.347 0.000 1.273 112 Y CB 2.724 40.464 38.460 -1.199 0.000 1.282 112 Y HN -0.375 7.680 8.280 -0.048 0.197 0.514 113 V N -7.177 112.819 119.914 0.137 0.000 3.141 113 V HA 0.745 nan 4.120 nan 0.000 0.312 113 V C -1.277 174.889 176.094 0.121 0.000 1.157 113 V CA -2.658 59.760 62.300 0.197 0.000 1.041 113 V CB 3.131 35.142 31.823 0.313 0.000 1.071 113 V HN -0.108 8.022 8.190 0.079 0.107 0.441 114 T N 4.180 118.792 114.554 0.096 0.000 2.824 114 T HA 0.421 nan 4.350 nan 0.000 0.282 114 T C -1.460 173.245 174.700 0.007 0.000 0.993 114 T CA -0.745 61.385 62.100 0.051 0.000 0.967 114 T CB 1.880 70.764 68.868 0.026 0.000 0.960 114 T HN 0.166 8.469 8.240 0.106 0.000 0.441 115 I N 3.712 124.247 120.570 -0.059 0.000 2.304 115 I HA 0.218 nan 4.170 nan 0.000 0.291 115 I C -0.394 175.514 176.117 -0.350 0.000 1.018 115 I CA -2.726 58.390 61.300 -0.306 0.000 1.260 115 I CB -0.387 37.226 38.000 -0.646 0.000 1.390 115 I HN 0.314 8.524 8.210 0.001 0.000 0.475 116 N N 9.712 128.230 118.700 -0.304 0.000 2.807 116 N HA 0.114 nan 4.740 nan 0.000 0.259 116 N C 0.861 176.226 175.510 -0.242 0.000 1.149 116 N CA -1.199 51.744 53.050 -0.178 0.000 1.042 116 N CB -1.636 36.786 38.487 -0.108 0.000 1.367 116 N HN 0.546 8.625 8.380 -0.299 0.122 0.516 117 Y N 3.021 123.249 120.300 -0.120 0.000 2.241 117 Y HA -0.516 nan 4.550 nan 0.000 0.286 117 Y C 1.522 177.374 175.900 -0.080 0.000 1.166 117 Y CA 4.506 62.529 58.100 -0.128 0.000 1.203 117 Y CB -0.303 38.112 38.460 -0.076 0.000 0.977 117 Y HN -0.371 7.846 8.280 -0.053 0.031 0.529 118 Q N -1.485 118.360 119.800 0.077 0.000 2.291 118 Q HA -0.229 nan 4.340 nan 0.000 0.205 118 Q C 0.179 176.192 176.000 0.023 0.000 0.970 118 Q CA 2.323 58.156 55.803 0.049 0.000 0.876 118 Q CB -1.080 27.681 28.738 0.038 0.000 0.935 118 Q HN 0.339 8.636 8.270 0.083 0.022 0.455 119 N N -1.591 117.102 118.700 -0.012 0.000 2.280 119 N HA 0.145 nan 4.740 nan 0.000 0.192 119 N C -1.709 173.807 175.510 0.010 0.000 1.109 119 N CA -0.009 53.040 53.050 -0.001 0.000 0.855 119 N CB 1.621 40.101 38.487 -0.011 0.000 0.974 119 N HN -0.151 8.036 8.380 -0.047 0.165 0.482 120 V N 0.181 120.081 119.914 -0.022 0.000 2.546 120 V HA 0.048 nan 4.120 nan 0.000 0.284 120 V C 0.051 176.205 176.094 0.100 0.000 1.050 120 V CA -0.683 61.628 62.300 0.018 0.000 0.981 120 V CB 0.205 31.957 31.823 -0.117 0.000 0.990 120 V HN -0.675 7.318 8.190 -0.037 0.175 0.474 121 D N 8.134 128.634 120.400 0.166 0.000 2.502 121 D HA 0.073 nan 4.640 nan 0.000 0.249 121 D C -0.395 175.974 176.300 0.115 0.000 1.188 121 D CA -1.096 52.991 54.000 0.145 0.000 0.890 121 D CB 1.117 42.030 40.800 0.189 0.000 1.140 121 D HN 0.101 8.613 8.370 0.238 0.000 0.505 122 P HA -0.188 nan 4.420 nan 0.000 0.218 122 P C 0.640 177.977 177.300 0.063 0.000 1.146 122 P CA 1.943 65.087 63.100 0.073 0.000 0.813 122 P CB 0.117 31.850 31.700 0.054 0.000 0.778 123 S N -3.369 112.362 115.700 0.053 0.000 2.593 123 S HA -0.032 nan 4.470 nan 0.000 0.217 123 S C 0.686 175.289 174.600 0.006 0.000 0.966 123 S CA 1.958 60.176 58.200 0.029 0.000 0.914 123 S CB -0.135 63.079 63.200 0.023 0.000 0.776 123 S HN -0.255 8.348 8.310 0.061 -0.256 0.523 124 M N 1.063 120.678 119.600 0.025 0.000 2.340 124 M HA 0.318 nan 4.480 nan 0.000 0.345 124 M C 0.083 176.458 176.300 0.124 0.000 1.008 124 M CA -1.208 54.065 55.300 -0.046 0.000 0.987 124 M CB 0.993 33.480 32.600 -0.188 0.000 1.598 124 M HN 0.045 8.187 8.290 0.070 0.189 0.569 125 T N -0.648 114.024 114.554 0.198 0.000 2.803 125 T HA -0.289 nan 4.350 nan 0.000 0.269 125 T C 1.967 176.895 174.700 0.379 0.000 1.052 125 T CA 3.857 66.166 62.100 0.348 0.000 1.136 125 T CB -0.938 68.078 68.868 0.246 0.000 0.864 125 T HN -0.307 8.014 8.240 0.135 0.000 0.467 126 S N 2.014 117.830 115.700 0.193 0.000 2.469 126 S HA -0.247 nan 4.470 nan 0.000 0.238 126 S C 1.687 176.374 174.600 0.144 0.000 0.998 126 S CA 2.631 60.914 58.200 0.138 0.000 0.957 126 S CB -0.635 62.594 63.200 0.049 0.000 0.764 126 S HN 0.091 8.455 8.310 0.123 0.020 0.514 127 N N 2.319 121.107 118.700 0.148 0.000 2.512 127 N HA -0.157 nan 4.740 nan 0.000 0.183 127 N C 0.810 176.307 175.510 -0.022 0.000 1.073 127 N CA 2.727 55.808 53.050 0.051 0.000 0.911 127 N CB 0.039 38.485 38.487 -0.068 0.000 0.964 127 N HN -0.397 8.038 8.380 0.170 0.047 0.447 128 F N -2.765 117.347 119.950 0.269 0.000 2.678 128 F HA 0.132 nan 4.527 nan 0.000 0.305 128 F C -0.880 175.035 175.800 0.192 0.000 1.090 128 F CA -0.521 57.641 58.000 0.269 0.000 1.272 128 F CB 0.243 39.371 39.000 0.213 0.000 1.060 128 F HN -0.343 8.129 8.300 0.559 0.164 0.576 129 D N 0.996 121.546 120.400 0.251 0.000 2.414 129 D HA -0.156 nan 4.640 nan 0.000 0.242 129 D C -0.655 175.654 176.300 0.015 0.000 1.129 129 D CA 1.369 55.444 54.000 0.125 0.000 0.885 129 D CB 0.733 41.555 40.800 0.035 0.000 1.198 129 D HN -0.604 7.725 8.370 0.214 0.169 0.437 130 I N 0.791 121.359 120.570 -0.004 0.000 2.634 130 I HA -0.075 nan 4.170 nan 0.000 0.284 130 I C 0.371 176.374 176.117 -0.190 0.000 1.124 130 I CA 0.339 61.597 61.300 -0.070 0.000 1.417 130 I CB 1.068 39.053 38.000 -0.025 0.000 1.396 130 I HN -0.036 8.193 8.210 0.032 0.000 0.571 131 D N 9.090 129.329 120.400 -0.270 0.000 2.517 131 D HA 0.106 nan 4.640 nan 0.000 0.220 131 D C 0.668 176.763 176.300 -0.343 0.000 1.158 131 D CA 0.432 54.168 54.000 -0.440 0.000 0.992 131 D CB -1.467 38.896 40.800 -0.730 0.000 1.058 131 D HN 0.285 8.522 8.370 -0.220 0.000 0.516 132 T N 3.079 117.404 114.554 -0.382 0.000 2.803 132 T HA -0.244 nan 4.350 nan 0.000 0.269 132 T C 0.005 174.552 174.700 -0.254 0.000 1.052 132 T CA 3.381 65.252 62.100 -0.382 0.000 1.136 132 T CB 0.151 68.662 68.868 -0.595 0.000 0.864 132 T HN -0.266 7.697 8.240 -0.410 0.031 0.467 133 Y N 1.782 121.992 120.300 -0.149 0.000 2.804 133 Y HA 0.233 nan 4.550 nan 0.000 0.330 133 Y C -1.936 173.921 175.900 -0.072 0.000 1.092 133 Y CA -3.715 54.325 58.100 -0.100 0.000 1.315 133 Y CB -1.826 36.592 38.460 -0.069 0.000 1.188 133 Y HN -0.326 7.687 8.280 -0.413 0.019 0.512 134 S N 0.036 115.774 115.700 0.063 0.000 2.643 134 S HA 0.661 nan 4.470 nan 0.000 0.270 134 S C -1.640 172.912 174.600 -0.080 0.000 1.166 134 S CA -1.186 57.045 58.200 0.053 0.000 0.815 134 S CB 3.562 66.787 63.200 0.041 0.000 1.139 134 S HN -0.537 7.790 8.310 0.030 0.000 0.472 135 R N -2.124 118.318 120.500 -0.096 0.000 2.621 135 R HA 0.397 nan 4.340 nan 0.000 0.284 135 R C -1.457 174.790 176.300 -0.087 0.000 0.998 135 R CA -0.802 55.210 56.100 -0.147 0.000 0.895 135 R CB 2.726 32.992 30.300 -0.056 0.000 1.195 135 R HN 0.371 8.620 8.270 -0.035 0.000 0.450 136 Y N 1.414 121.750 120.300 0.060 0.000 2.326 136 Y HA 0.066 nan 4.550 nan 0.000 0.333 136 Y C 0.363 176.306 175.900 0.072 0.000 1.240 136 Y CA 0.706 58.851 58.100 0.074 0.000 1.365 136 Y CB 0.432 38.935 38.460 0.072 0.000 1.289 136 Y HN 0.154 8.289 8.280 -0.242 0.000 0.548 137 V N -2.703 117.383 119.914 0.286 0.000 2.468 137 V HA 0.348 nan 4.120 nan 0.000 0.256 137 V C -0.187 176.011 176.094 0.172 0.000 0.998 137 V CA -1.464 60.958 62.300 0.203 0.000 1.114 137 V CB -0.493 31.458 31.823 0.213 0.000 1.378 137 V HN 0.607 8.994 8.190 0.328 0.000 0.573 138 G N 0.212 109.096 108.800 0.141 0.000 2.205 138 G HA2 -0.201 nan 3.960 nan 0.000 0.261 138 G HA3 -0.201 nan 3.960 nan 0.000 0.261 138 G C -0.563 174.373 174.900 0.059 0.000 0.980 138 G CA 0.494 45.648 45.100 0.091 0.000 0.632 138 G HN 0.014 8.403 8.290 0.165 0.000 0.533 139 E N 0.284 120.516 120.200 0.054 0.000 2.238 139 E HA 0.306 nan 4.350 nan 0.000 0.267 139 E C -1.074 175.488 176.600 -0.062 0.000 0.887 139 E CA -1.369 55.034 56.400 0.006 0.000 0.769 139 E CB 1.779 31.487 29.700 0.013 0.000 1.187 139 E HN -0.237 8.120 8.360 0.094 0.059 0.416 140 D N 2.014 122.369 120.400 -0.074 0.000 2.414 140 D HA 0.042 nan 4.640 nan 0.000 0.251 140 D C -0.736 175.474 176.300 -0.150 0.000 1.252 140 D CA -0.430 53.501 54.000 -0.116 0.000 0.999 140 D CB 0.812 41.592 40.800 -0.033 0.000 1.093 140 D HN 0.213 8.559 8.370 -0.040 0.000 0.515 141 Y N -0.232 119.822 120.300 -0.409 0.000 2.620 141 Y HA -0.267 nan 4.550 nan 0.000 0.330 141 Y C -0.374 175.190 175.900 -0.561 0.000 1.186 141 Y CA 1.640 59.346 58.100 -0.655 0.000 1.467 141 Y CB 0.560 38.100 38.460 -1.533 0.000 1.262 141 Y HN 0.157 8.354 8.280 -0.138 0.000 0.550 142 Q N 7.209 126.699 119.800 -0.517 0.000 2.320 142 Q HA 0.272 nan 4.340 nan 0.000 0.268 142 Q C 0.159 175.939 176.000 -0.367 0.000 1.023 142 Q CA -1.958 53.666 55.803 -0.299 0.000 0.744 142 Q CB 1.071 29.712 28.738 -0.162 0.000 1.246 142 Q HN 0.273 8.347 8.270 -0.836 -0.306 0.462 143 Y N 4.874 124.999 120.300 -0.292 0.000 2.256 143 Y HA -0.363 nan 4.550 nan 0.000 0.288 143 Y C 0.806 176.293 175.900 -0.689 0.000 1.155 143 Y CA 3.902 61.622 58.100 -0.633 0.000 1.203 143 Y CB 0.045 38.075 38.460 -0.717 0.000 0.980 143 Y HN 0.504 8.685 8.280 -0.164 0.000 0.530 144 Y N -7.228 113.055 120.300 -0.029 0.000 2.493 144 Y HA 0.018 nan 4.550 nan 0.000 0.275 144 Y C -0.179 175.715 175.900 -0.009 0.000 1.183 144 Y CA -1.485 56.598 58.100 -0.028 0.000 1.258 144 Y CB -1.028 37.432 38.460 0.000 0.000 1.108 144 Y HN -0.380 7.770 8.280 -0.169 0.029 0.521 145 S N 0.142 115.892 115.700 0.083 0.000 2.558 145 S HA -0.173 nan 4.470 nan 0.000 0.287 145 S C 1.404 176.086 174.600 0.138 0.000 1.321 145 S CA 0.876 59.115 58.200 0.065 0.000 1.048 145 S CB 1.302 64.496 63.200 -0.011 0.000 0.844 145 S HN -0.587 7.519 8.310 -0.023 0.190 0.512 146 I N 7.007 127.638 120.570 0.102 0.000 2.756 146 I HA -0.187 nan 4.170 nan 0.000 0.262 146 I C 0.292 176.587 176.117 0.297 0.000 1.225 146 I CA 1.638 63.026 61.300 0.148 0.000 1.472 146 I CB 0.429 38.474 38.000 0.074 0.000 1.094 146 I HN 0.293 8.834 8.210 0.048 -0.302 0.454 147 M N -2.831 116.893 119.600 0.207 0.000 2.495 147 M HA 0.132 nan 4.480 nan 0.000 0.237 147 M C -0.517 176.020 176.300 0.396 0.000 1.131 147 M CA -1.587 53.867 55.300 0.255 0.000 1.032 147 M CB -1.951 30.674 32.600 0.042 0.000 1.513 147 M HN -0.719 7.588 8.290 0.107 0.047 0.488 148 H N 1.453 120.665 119.070 0.235 0.000 2.467 148 H HA 0.229 nan 4.556 nan 0.000 0.331 148 H C -1.255 174.218 175.328 0.242 0.000 1.120 148 H CA -0.295 55.879 56.048 0.210 0.000 1.270 148 H CB 2.433 32.262 29.762 0.111 0.000 1.466 148 H HN -0.558 7.762 8.280 0.369 0.182 0.504 149 Y N 3.121 123.424 120.300 0.005 0.000 2.289 149 Y HA 0.036 nan 4.550 nan 0.000 0.332 149 Y C 0.059 175.992 175.900 0.054 0.000 1.324 149 Y CA -1.465 56.549 58.100 -0.144 0.000 1.478 149 Y CB 1.301 39.441 38.460 -0.533 0.000 1.378 149 Y HN -0.527 7.628 8.280 -0.208 0.000 0.558 150 G N -2.388 106.451 108.800 0.066 0.000 2.537 150 G HA2 0.334 nan 3.960 nan 0.000 0.297 150 G HA3 0.334 nan 3.960 nan 0.000 0.297 150 G C -0.147 174.704 174.900 -0.081 0.000 1.310 150 G CA -1.141 43.948 45.100 -0.019 0.000 1.027 150 G HN -0.132 8.345 8.290 -0.067 -0.228 0.505 151 K N -0.664 119.577 120.400 -0.266 0.000 2.365 151 K HA -0.181 nan 4.320 nan 0.000 0.199 151 K C 0.844 177.110 176.600 -0.556 0.000 1.045 151 K CA 2.891 58.913 56.287 -0.442 0.000 0.962 151 K CB 0.220 32.326 32.500 -0.657 0.000 0.759 151 K HN -0.143 7.934 8.250 -0.290 0.000 0.469 152 Y N -3.928 116.238 120.300 -0.223 0.000 2.531 152 Y HA 0.194 nan 4.550 nan 0.000 0.249 152 Y C -1.166 174.651 175.900 -0.138 0.000 1.168 152 Y CA -2.625 55.280 58.100 -0.324 0.000 1.226 152 Y CB -0.628 37.277 38.460 -0.924 0.000 1.177 152 Y HN -0.285 7.740 8.280 -0.356 0.041 0.527 153 S N 3.564 119.242 115.700 -0.037 0.000 2.737 153 S HA -0.300 nan 4.470 nan 0.000 0.315 153 S C -0.074 174.506 174.600 -0.035 0.000 1.236 153 S CA 2.354 60.378 58.200 -0.293 0.000 1.093 153 S CB 0.008 62.839 63.200 -0.615 0.000 0.832 153 S HN -0.729 7.534 8.310 -0.078 0.000 0.507 154 F N 0.126 120.199 119.950 0.204 0.000 3.074 154 F HA -0.458 nan 4.527 nan 0.000 0.289 154 F C -0.599 175.326 175.800 0.208 0.000 0.863 154 F CA 0.140 58.278 58.000 0.230 0.000 1.121 154 F CB -2.789 36.399 39.000 0.314 0.000 1.169 154 F HN 0.596 8.620 8.300 -0.459 0.000 0.570 155 S N -0.334 115.540 115.700 0.289 0.000 2.592 155 S HA 0.280 nan 4.470 nan 0.000 0.271 155 S C 1.512 176.229 174.600 0.194 0.000 1.326 155 S CA -0.676 57.644 58.200 0.200 0.000 1.024 155 S CB 1.190 64.478 63.200 0.147 0.000 0.921 155 S HN -0.430 8.029 8.310 0.283 0.020 0.527 156 I N -1.608 119.042 120.570 0.134 0.000 3.111 156 I HA 0.004 nan 4.170 nan 0.000 0.272 156 I C 0.143 176.319 176.117 0.099 0.000 1.268 156 I CA 0.677 62.045 61.300 0.114 0.000 1.467 156 I CB 0.120 38.169 38.000 0.082 0.000 1.087 156 I HN 0.337 8.611 8.210 0.108 0.000 0.467 157 Q N 1.015 120.867 119.800 0.087 0.000 3.255 157 Q HA 0.272 nan 4.340 nan 0.000 0.231 157 Q C -1.816 174.195 176.000 0.019 0.000 0.935 157 Q CA -2.073 53.764 55.803 0.057 0.000 0.714 157 Q CB 1.433 30.182 28.738 0.018 0.000 1.345 157 Q HN -0.436 7.841 8.270 0.086 0.045 0.463 158 W N 4.489 125.731 121.300 -0.097 0.000 2.295 158 W HA -0.327 nan 4.660 nan 0.000 0.335 158 W C 0.538 176.806 176.519 -0.418 0.000 1.351 158 W CA 2.372 59.597 57.345 -0.200 0.000 1.273 158 W CB 0.308 29.699 29.460 -0.116 0.000 1.214 158 W HN 0.119 8.457 8.180 0.265 0.000 0.563 159 G N 2.516 110.359 108.800 -1.595 0.000 2.225 159 G HA2 -0.550 nan 3.960 nan 0.000 0.254 159 G HA3 -0.550 nan 3.960 nan 0.000 0.254 159 G C -1.207 173.093 174.900 -0.999 0.000 0.988 159 G CA 0.560 44.730 45.100 -1.550 0.000 0.625 159 G HN 0.204 6.925 8.290 -2.613 0.000 0.527 160 V N -0.235 119.295 119.914 -0.639 0.000 3.054 160 V HA 0.208 nan 4.120 nan 0.000 0.227 160 V C -0.121 175.939 176.094 -0.057 0.000 1.252 160 V CA 1.628 63.787 62.300 -0.235 0.000 1.279 160 V CB 2.128 33.882 31.823 -0.115 0.000 1.118 160 V HN -0.365 7.385 8.190 -0.601 0.080 0.504 161 L N -0.153 121.053 121.223 -0.028 0.000 2.275 161 L HA 0.138 nan 4.340 nan 0.000 0.288 161 L C -0.964 176.001 176.870 0.159 0.000 1.046 161 L CA -0.828 54.048 54.840 0.060 0.000 0.805 161 L CB 0.560 42.636 42.059 0.029 0.000 1.193 161 L HN -0.251 7.928 8.230 -0.086 0.000 0.426 162 E N 2.590 122.855 120.200 0.109 0.000 2.313 162 E HA 0.060 nan 4.350 nan 0.000 0.276 162 E C -0.121 176.456 176.600 -0.039 0.000 1.031 162 E CA 0.289 56.688 56.400 -0.002 0.000 0.857 162 E CB 0.945 30.577 29.700 -0.113 0.000 1.040 162 E HN 0.157 8.560 8.360 0.072 0.000 0.408 163 T N -2.243 112.280 114.554 -0.053 0.000 3.040 163 T HA 0.230 nan 4.350 nan 0.000 0.252 163 T C -0.053 174.572 174.700 -0.126 0.000 1.064 163 T CA 1.171 63.198 62.100 -0.121 0.000 1.110 163 T CB 1.245 70.068 68.868 -0.075 0.000 0.921 163 T HN 0.432 8.643 8.240 -0.049 0.000 0.480 164 I N 1.660 122.214 120.570 -0.026 0.000 2.466 164 I HA 0.543 nan 4.170 nan 0.000 0.289 164 I C -1.432 174.691 176.117 0.010 0.000 1.026 164 I CA -0.420 60.908 61.300 0.047 0.000 1.078 164 I CB 3.272 41.377 38.000 0.176 0.000 1.249 164 I HN -0.874 7.307 8.210 -0.048 0.000 0.429 165 V N 5.989 125.921 119.914 0.030 0.000 2.483 165 V HA 0.500 nan 4.120 nan 0.000 0.297 165 V C -2.543 173.581 176.094 0.049 0.000 1.027 165 V CA -4.204 58.098 62.300 0.002 0.000 0.855 165 V CB 2.231 34.042 31.823 -0.020 0.000 0.995 165 V HN 0.710 8.930 8.190 0.050 0.000 0.424 166 P HA 0.317 nan 4.420 nan 0.000 0.276 166 P C -0.963 176.329 177.300 -0.013 0.000 1.230 166 P CA 0.088 63.182 63.100 -0.011 0.000 0.776 166 P CB 0.681 32.142 31.700 -0.398 0.000 0.888 167 L N 1.221 122.489 121.223 0.076 0.000 2.418 167 L HA -0.033 nan 4.340 nan 0.000 0.218 167 L C 0.573 177.441 176.870 -0.004 0.000 1.125 167 L CA 0.798 55.653 54.840 0.025 0.000 0.835 167 L CB 0.125 42.195 42.059 0.019 0.000 0.953 167 L HN 0.454 8.809 8.230 0.209 0.000 0.454 168 Q N -1.791 118.009 119.800 -0.000 0.000 2.260 168 Q HA 0.031 nan 4.340 nan 0.000 0.242 168 Q C -0.613 175.326 176.000 -0.102 0.000 0.932 168 Q CA -0.666 55.121 55.803 -0.028 0.000 0.891 168 Q CB 1.073 29.853 28.738 0.070 0.000 1.222 168 Q HN -0.797 7.445 8.270 0.032 0.048 0.453 169 N N 0.381 119.044 118.700 -0.062 0.000 2.530 169 N HA -0.088 nan 4.740 nan 0.000 0.273 169 N C 0.893 176.360 175.510 -0.071 0.000 1.173 169 N CA 0.736 53.748 53.050 -0.063 0.000 0.967 169 N CB 0.397 38.863 38.487 -0.035 0.000 1.109 169 N HN 0.218 8.577 8.380 -0.034 0.000 0.453 170 G N 3.105 111.864 108.800 -0.067 0.000 2.153 170 G HA2 -0.394 nan 3.960 nan 0.000 0.252 170 G HA3 -0.394 nan 3.960 nan 0.000 0.252 170 G C -0.691 174.178 174.900 -0.053 0.000 0.994 170 G CA 0.165 45.237 45.100 -0.046 0.000 0.698 170 G HN 0.405 8.656 8.290 -0.066 0.000 0.521 171 I N -0.068 120.416 120.570 -0.142 0.000 2.428 171 I HA 0.059 nan 4.170 nan 0.000 0.296 171 I C -1.025 175.033 176.117 -0.098 0.000 0.985 171 I CA -2.196 58.985 61.300 -0.198 0.000 1.260 171 I CB 0.269 37.883 38.000 -0.642 0.000 1.389 171 I HN -0.480 7.594 8.210 -0.173 0.032 0.484 172 D N 6.552 126.995 120.400 0.072 0.000 2.421 172 D HA 0.242 nan 4.640 nan 0.000 0.254 172 D C -0.898 175.468 176.300 0.109 0.000 1.238 172 D CA -0.522 53.498 54.000 0.033 0.000 0.919 172 D CB 1.703 42.512 40.800 0.014 0.000 1.152 172 D HN 0.520 9.070 8.370 0.301 0.000 0.552 173 L N 4.114 125.333 121.223 -0.007 0.000 2.410 173 L HA 0.068 nan 4.340 nan 0.000 0.273 173 L C -0.659 176.194 176.870 -0.028 0.000 1.144 173 L CA 0.222 55.078 54.840 0.026 0.000 0.863 173 L CB 0.305 42.369 42.059 0.008 0.000 1.140 173 L HN 0.253 8.431 8.230 -0.087 0.000 0.463 174 T N -1.239 113.323 114.554 0.013 0.000 2.916 174 T HA 0.234 nan 4.350 nan 0.000 0.292 174 T C -1.238 173.394 174.700 -0.114 0.000 1.064 174 T CA -2.778 59.271 62.100 -0.085 0.000 1.011 174 T CB 3.199 71.997 68.868 -0.116 0.000 1.152 174 T HN -0.115 8.187 8.240 0.103 0.000 0.510 175 D N 1.903 122.119 120.400 -0.305 0.000 2.329 175 D HA 0.344 nan 4.640 nan 0.000 0.246 175 D C 0.338 176.388 176.300 -0.417 0.000 1.111 175 D CA -1.202 52.552 54.000 -0.409 0.000 0.941 175 D CB 0.033 40.423 40.800 -0.682 0.000 1.169 175 D HN -0.033 8.118 8.370 -0.365 0.000 0.441 176 P HA -0.214 nan 4.420 nan 0.000 0.216 176 P C 1.253 178.479 177.300 -0.123 0.000 1.154 176 P CA 2.760 65.784 63.100 -0.126 0.000 0.865 176 P CB -0.136 31.458 31.700 -0.176 0.000 0.789 177 Y N -7.900 112.363 120.300 -0.062 0.000 2.483 177 Y HA -0.157 nan 4.550 nan 0.000 0.291 177 Y C 0.659 176.459 175.900 -0.166 0.000 1.143 177 Y CA 1.351 59.384 58.100 -0.113 0.000 1.289 177 Y CB -1.446 36.844 38.460 -0.283 0.000 0.983 177 Y HN -0.244 7.910 8.280 -0.209 0.001 0.556 178 D N -1.934 118.228 120.400 -0.396 0.000 2.346 178 D HA 0.029 nan 4.640 nan 0.000 0.206 178 D C 0.146 176.359 176.300 -0.145 0.000 1.001 178 D CA 1.163 55.017 54.000 -0.243 0.000 0.871 178 D CB 0.704 41.311 40.800 -0.322 0.000 0.943 178 D HN -0.125 7.693 8.370 -0.605 0.189 0.518 179 K N 0.247 120.580 120.400 -0.112 0.000 2.218 179 K HA 0.124 nan 4.320 nan 0.000 0.276 179 K C -0.365 176.196 176.600 -0.064 0.000 1.022 179 K CA -1.175 55.069 56.287 -0.073 0.000 0.946 179 K CB 0.439 32.927 32.500 -0.019 0.000 1.000 179 K HN -0.519 7.510 8.250 -0.119 0.149 0.468 180 A N 3.809 126.550 122.820 -0.132 0.000 1.975 180 A HA -0.081 nan 4.320 nan 0.000 0.215 180 A C -0.282 176.994 177.584 -0.513 0.000 1.170 180 A CA 1.414 53.246 52.037 -0.342 0.000 0.656 180 A CB 0.296 19.053 19.000 -0.406 0.000 0.821 180 A HN 0.443 8.526 8.150 -0.113 0.000 0.449 181 H N -5.511 113.618 119.070 0.098 0.000 2.960 181 H HA 0.317 nan 4.556 nan 0.000 0.323 181 H C -1.377 173.988 175.328 0.061 0.000 1.326 181 H CA -0.908 55.212 56.048 0.121 0.000 1.124 181 H CB 2.082 31.889 29.762 0.074 0.000 1.853 181 H HN -0.704 7.581 8.280 0.008 0.000 0.536 182 M N -1.311 118.396 119.600 0.179 0.000 2.255 182 M HA 0.256 nan 4.480 nan 0.000 0.336 182 M C -0.868 175.474 176.300 0.069 0.000 1.135 182 M CA 0.176 55.522 55.300 0.076 0.000 1.145 182 M CB 1.545 34.151 32.600 0.010 0.000 1.473 182 M HN 0.342 9.084 8.290 0.199 -0.333 0.462 183 L N -0.487 120.761 121.223 0.041 0.000 2.476 183 L HA -0.156 nan 4.340 nan 0.000 0.255 183 L C 1.484 178.357 176.870 0.005 0.000 1.218 183 L CA -0.034 54.827 54.840 0.035 0.000 0.819 183 L CB 0.096 42.179 42.059 0.040 0.000 1.119 183 L HN 0.137 8.681 8.230 0.033 -0.294 0.485 184 Q N 0.814 120.618 119.800 0.007 0.000 2.084 184 Q HA -0.214 nan 4.340 nan 0.000 0.202 184 Q C 1.481 177.473 176.000 -0.013 0.000 0.978 184 Q CA 3.559 59.359 55.803 -0.005 0.000 0.844 184 Q CB -0.487 28.252 28.738 0.002 0.000 0.898 184 Q HN 0.518 8.800 8.270 0.019 0.000 0.426 185 T N -7.282 107.266 114.554 -0.010 0.000 3.051 185 T HA -0.156 nan 4.350 nan 0.000 0.269 185 T C 2.033 176.702 174.700 -0.052 0.000 1.127 185 T CA 2.839 64.928 62.100 -0.019 0.000 1.107 185 T CB -1.289 67.569 68.868 -0.016 0.000 0.898 185 T HN 0.242 8.481 8.240 -0.000 0.000 0.517 186 D N 3.022 123.375 120.400 -0.078 0.000 2.162 186 D HA -0.054 nan 4.640 nan 0.000 0.205 186 D C 1.075 177.264 176.300 -0.185 0.000 0.964 186 D CA 3.066 56.967 54.000 -0.164 0.000 0.847 186 D CB -0.125 40.590 40.800 -0.141 0.000 0.988 186 D HN -0.515 7.634 8.370 -0.051 0.190 0.480 187 A N 0.250 123.009 122.820 -0.103 0.000 1.877 187 A HA -0.351 nan 4.320 nan 0.000 0.216 187 A C 2.020 179.576 177.584 -0.045 0.000 1.186 187 A CA 3.268 55.260 52.037 -0.076 0.000 0.620 187 A CB -0.514 18.462 19.000 -0.041 0.000 0.822 187 A HN -0.416 7.691 8.150 -0.072 0.000 0.443 188 N N -2.013 116.673 118.700 -0.023 0.000 2.043 188 N HA -0.362 nan 4.740 nan 0.000 0.193 188 N C 2.534 178.075 175.510 0.052 0.000 1.037 188 N CA 3.079 56.139 53.050 0.016 0.000 0.851 188 N CB -0.563 37.934 38.487 0.018 0.000 1.027 188 N HN 0.097 8.459 8.380 -0.031 0.000 0.422 189 Q N -0.024 119.798 119.800 0.036 0.000 2.096 189 Q HA -0.317 nan 4.340 nan 0.000 0.204 189 Q C 2.587 178.765 176.000 0.297 0.000 0.982 189 Q CA 3.082 58.979 55.803 0.157 0.000 0.850 189 Q CB 0.054 28.874 28.738 0.137 0.000 0.901 189 Q HN -0.648 7.610 8.270 -0.020 0.000 0.422 190 I N 0.612 121.225 120.570 0.071 0.000 2.142 190 I HA -0.602 nan 4.170 nan 0.000 0.240 190 I C 1.740 178.015 176.117 0.262 0.000 1.078 190 I CA 4.218 65.640 61.300 0.203 0.000 1.343 190 I CB -0.351 37.616 38.000 -0.055 0.000 1.046 190 I HN -0.229 7.905 8.210 -0.126 0.000 0.405 191 N N -0.434 118.349 118.700 0.138 0.000 2.223 191 N HA -0.304 nan 4.740 nan 0.000 0.185 191 N C 2.519 178.133 175.510 0.174 0.000 1.016 191 N CA 3.039 56.171 53.050 0.136 0.000 0.863 191 N CB -0.666 37.865 38.487 0.073 0.000 0.983 191 N HN -0.017 8.407 8.380 0.074 0.000 0.429 192 N N 0.216 119.022 118.700 0.176 0.000 2.142 192 N HA -0.190 nan 4.740 nan 0.000 0.186 192 N C 2.644 178.256 175.510 0.171 0.000 1.023 192 N CA 2.429 55.573 53.050 0.156 0.000 0.852 192 N CB -0.153 38.424 38.487 0.150 0.000 0.998 192 N HN -0.062 8.324 8.380 0.172 0.097 0.424 193 L N 1.925 123.303 121.223 0.258 0.000 2.017 193 L HA -0.278 nan 4.340 nan 0.000 0.208 193 L C 1.097 178.017 176.870 0.083 0.000 1.073 193 L CA 3.000 57.948 54.840 0.180 0.000 0.745 193 L CB 0.187 42.419 42.059 0.288 0.000 0.894 193 L HN -0.012 8.427 8.230 0.348 0.000 0.432 194 Y N -5.202 115.158 120.300 0.101 0.000 2.470 194 Y HA -0.002 nan 4.550 nan 0.000 0.302 194 Y C 0.922 176.853 175.900 0.051 0.000 1.194 194 Y CA 0.431 58.574 58.100 0.073 0.000 1.271 194 Y CB -1.487 37.021 38.460 0.080 0.000 1.092 194 Y HN -0.037 8.586 8.280 0.571 0.000 0.513 195 T N 2.914 117.551 114.554 0.138 0.000 2.624 195 T HA -0.546 nan 4.350 nan 0.000 0.268 195 T C 1.658 176.397 174.700 0.066 0.000 1.041 195 T CA 5.615 67.770 62.100 0.093 0.000 1.159 195 T CB -0.607 68.299 68.868 0.064 0.000 0.863 195 T HN -0.405 7.742 8.240 0.126 0.168 0.434 196 N N 0.209 118.928 118.700 0.032 0.000 2.135 196 N HA -0.190 nan 4.740 nan 0.000 0.186 196 N C 2.449 177.979 175.510 0.032 0.000 1.027 196 N CA 3.535 56.595 53.050 0.016 0.000 0.849 196 N CB -0.364 38.114 38.487 -0.015 0.000 1.002 196 N HN 0.255 8.643 8.380 0.013 0.000 0.425 197 E N 1.105 121.327 120.200 0.036 0.000 2.130 197 E HA -0.245 nan 4.350 nan 0.000 0.196 197 E C 0.927 177.606 176.600 0.132 0.000 0.998 197 E CA 2.280 58.733 56.400 0.088 0.000 0.806 197 E CB -0.485 29.292 29.700 0.128 0.000 0.738 197 E HN 0.268 8.626 8.360 -0.003 0.000 0.459 198 c N -2.722 115.968 118.600 0.150 0.000 2.697 198 c HA 0.177 nan 4.570 nan 0.000 0.267 198 c C -0.488 173.644 174.090 0.070 0.000 1.278 198 c CA -0.951 55.444 56.329 0.111 0.000 1.708 198 c CB -0.169 42.411 42.510 0.116 0.000 1.860 198 c HN 0.067 8.388 8.230 0.170 0.011 0.589 199 S N -0.544 115.192 115.700 0.060 0.000 3.608 199 S HA -0.397 nan 4.470 nan 0.000 0.382 199 S C -1.192 173.431 174.600 0.039 0.000 0.945 199 S CA 1.345 59.570 58.200 0.041 0.000 1.256 199 S CB -1.463 61.757 63.200 0.033 0.000 0.913 199 S HN -0.178 7.957 8.310 0.065 0.214 0.518 200 L N 0.000 121.250 121.223 0.046 0.000 2.949 200 L HA 0.000 nan 4.340 nan 0.000 0.249 200 L CA 0.000 54.865 54.840 0.042 0.000 0.813 200 L CB 0.000 42.091 42.059 0.053 0.000 0.961 200 L HN 0.000 8.261 8.230 0.052 0.000 0.502