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 1igt_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPSS LSASLGDTIT ITcHASQNIN VWLSWYQQKP GNIPKLLIYK DATA SEQUENCE ASNLHTGVPS RFSGSGSGTG FTLTISSLQP EDIATYYcQQ GQSYPLTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.017 54.000 0.029 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 I N 1.529 122.111 120.570 0.021 0.000 2.342 2 I HA 0.344 nan 4.170 nan 0.000 0.291 2 I C -0.566 175.568 176.117 0.028 0.000 1.010 2 I CA -0.150 61.163 61.300 0.022 0.000 1.308 2 I CB 0.554 38.558 38.000 0.007 0.000 1.400 2 I HN 0.124 8.342 8.210 0.014 0.000 0.488 3 V N 4.289 124.228 119.914 0.042 0.000 2.472 3 V HA 0.639 nan 4.120 nan 0.000 0.290 3 V C -1.450 174.683 176.094 0.066 0.000 1.037 3 V CA -2.187 60.145 62.300 0.053 0.000 0.908 3 V CB 0.789 32.645 31.823 0.055 0.000 0.985 3 V HN 0.625 8.842 8.190 0.045 0.000 0.454 4 L N 3.761 125.026 121.223 0.069 0.000 2.313 4 L HA 0.551 nan 4.340 nan 0.000 0.283 4 L C -0.310 176.628 176.870 0.114 0.000 1.013 4 L CA -0.942 53.946 54.840 0.080 0.000 0.816 4 L CB 0.905 42.981 42.059 0.028 0.000 1.236 4 L HN 0.413 8.686 8.230 0.071 0.000 0.419 5 T N 6.732 121.382 114.554 0.159 0.000 2.770 5 T HA 0.380 nan 4.350 nan 0.000 0.283 5 T C -1.104 173.738 174.700 0.237 0.000 0.988 5 T CA -0.604 61.606 62.100 0.183 0.000 0.957 5 T CB 1.013 69.988 68.868 0.178 0.000 0.930 5 T HN 0.669 8.907 8.240 0.187 0.115 0.443 6 Q N 5.673 125.590 119.800 0.195 0.000 2.266 6 Q HA 0.425 nan 4.340 nan 0.000 0.261 6 Q C -1.500 174.616 176.000 0.194 0.000 0.985 6 Q CA -0.597 55.330 55.803 0.207 0.000 0.873 6 Q CB 3.004 31.858 28.738 0.193 0.000 1.306 6 Q HN 0.480 8.849 8.270 0.165 0.000 0.447 7 S N 0.910 116.731 115.700 0.202 0.000 2.603 7 S HA 0.456 nan 4.470 nan 0.000 0.274 7 S C -2.445 172.234 174.600 0.132 0.000 1.168 7 S CA -2.303 55.992 58.200 0.159 0.000 0.963 7 S CB 1.234 64.540 63.200 0.176 0.000 1.078 7 S HN 0.004 8.445 8.310 0.218 0.000 0.477 8 P HA 0.432 nan 4.420 nan 0.000 0.276 8 P C -0.095 177.250 177.300 0.075 0.000 1.261 8 P CA -1.049 62.095 63.100 0.074 0.000 0.800 8 P CB 1.529 33.259 31.700 0.050 0.000 1.066 9 S N -3.093 112.644 115.700 0.062 0.000 2.527 9 S HA -0.086 nan 4.470 nan 0.000 0.222 9 S C -0.399 174.226 174.600 0.043 0.000 0.985 9 S CA 1.577 59.810 58.200 0.056 0.000 0.921 9 S CB 0.118 63.347 63.200 0.048 0.000 0.772 9 S HN 0.286 8.629 8.310 0.055 0.000 0.529 10 S N -0.897 114.827 115.700 0.040 0.000 2.537 10 S HA 0.540 nan 4.470 nan 0.000 0.271 10 S C -1.819 172.802 174.600 0.034 0.000 1.148 10 S CA -0.789 57.433 58.200 0.036 0.000 0.868 10 S CB 2.491 65.708 63.200 0.028 0.000 1.115 10 S HN -0.771 7.519 8.310 0.041 0.044 0.461 11 L N 1.882 123.127 121.223 0.036 0.000 2.513 11 L HA 0.291 nan 4.340 nan 0.000 0.261 11 L C -2.251 174.645 176.870 0.044 0.000 0.945 11 L CA 0.411 55.268 54.840 0.028 0.000 0.848 11 L CB 4.134 46.195 42.059 0.004 0.000 1.334 11 L HN 0.198 8.455 8.230 0.044 0.000 0.407 12 S N 3.770 119.500 115.700 0.051 0.000 2.561 12 S HA 0.667 nan 4.470 nan 0.000 0.303 12 S C -2.167 172.465 174.600 0.054 0.000 1.110 12 S CA -1.567 56.682 58.200 0.081 0.000 1.034 12 S CB 1.253 64.523 63.200 0.117 0.000 1.010 12 S HN 0.321 8.656 8.310 0.041 0.000 0.482 13 A N 4.126 126.970 122.820 0.040 0.000 2.574 13 A HA 0.488 nan 4.320 nan 0.000 0.297 13 A C -1.310 176.276 177.584 0.003 0.000 1.062 13 A CA -0.814 51.231 52.037 0.013 0.000 0.686 13 A CB 3.740 22.730 19.000 -0.017 0.000 1.285 13 A HN 0.821 8.999 8.150 0.047 0.000 0.403 14 S N 3.460 119.158 115.700 -0.004 0.000 2.498 14 S HA -0.052 nan 4.470 nan 0.000 0.281 14 S C -0.005 174.574 174.600 -0.035 0.000 1.265 14 S CA -0.342 57.847 58.200 -0.018 0.000 1.071 14 S CB 0.025 63.218 63.200 -0.012 0.000 0.894 14 S HN 0.333 8.735 8.310 -0.001 -0.092 0.491 15 L N 5.866 127.062 121.223 -0.044 0.000 2.693 15 L HA -0.541 nan 4.340 nan 0.000 0.292 15 L C 0.779 177.617 176.870 -0.053 0.000 1.243 15 L CA 2.108 56.917 54.840 -0.052 0.000 0.903 15 L CB 0.029 42.057 42.059 -0.053 0.000 1.160 15 L HN 0.588 8.789 8.230 -0.047 0.000 0.496 16 G N 3.833 112.595 108.800 -0.064 0.000 2.279 16 G HA2 -0.401 nan 3.960 nan 0.000 0.223 16 G HA3 -0.401 nan 3.960 nan 0.000 0.223 16 G C -0.149 174.709 174.900 -0.070 0.000 1.015 16 G CA -0.383 44.678 45.100 -0.066 0.000 0.621 16 G HN 0.022 8.208 8.290 -0.074 0.060 0.506 17 D N 2.613 122.974 120.400 -0.066 0.000 2.312 17 D HA 0.020 nan 4.640 nan 0.000 0.244 17 D C -0.804 175.444 176.300 -0.088 0.000 1.328 17 D CA 1.079 55.040 54.000 -0.065 0.000 0.965 17 D CB 0.497 41.265 40.800 -0.053 0.000 1.140 17 D HN -0.064 8.186 8.370 -0.059 0.085 0.523 18 T N -0.320 114.184 114.554 -0.084 0.000 2.809 18 T HA 0.348 nan 4.350 nan 0.000 0.284 18 T C -0.680 173.959 174.700 -0.101 0.000 0.992 18 T CA -0.632 61.407 62.100 -0.101 0.000 0.957 18 T CB 1.026 69.842 68.868 -0.086 0.000 0.942 18 T HN -0.172 8.027 8.240 -0.069 0.000 0.439 19 I N 7.005 127.495 120.570 -0.133 0.000 2.392 19 I HA 0.209 nan 4.170 nan 0.000 0.295 19 I C -0.427 175.606 176.117 -0.139 0.000 0.985 19 I CA -2.244 58.975 61.300 -0.135 0.000 1.221 19 I CB 1.169 39.062 38.000 -0.178 0.000 1.366 19 I HN 0.265 8.380 8.210 -0.158 0.000 0.467 20 T N 8.369 122.859 114.554 -0.107 0.000 3.150 20 T HA 0.283 nan 4.350 nan 0.000 0.383 20 T C -1.170 173.484 174.700 -0.078 0.000 1.313 20 T CA -0.475 61.567 62.100 -0.097 0.000 1.235 20 T CB -0.490 68.344 68.868 -0.057 0.000 1.088 20 T HN 0.373 8.563 8.240 -0.084 0.000 0.556 21 I N 5.920 126.412 120.570 -0.131 0.000 2.472 21 I HA 0.503 nan 4.170 nan 0.000 0.290 21 I C -1.855 174.265 176.117 0.005 0.000 1.016 21 I CA -1.241 60.018 61.300 -0.068 0.000 1.348 21 I CB 2.154 40.083 38.000 -0.119 0.000 1.417 21 I HN -0.039 8.046 8.210 -0.209 0.000 0.521 22 T N 7.643 122.270 114.554 0.123 0.000 2.937 22 T HA 0.621 nan 4.350 nan 0.000 0.283 22 T C -1.765 173.064 174.700 0.215 0.000 1.012 22 T CA -1.444 60.732 62.100 0.127 0.000 0.997 22 T CB 2.048 70.933 68.868 0.029 0.000 1.136 22 T HN -0.208 8.109 8.240 0.129 0.000 0.551 23 c N 2.140 120.719 118.600 -0.036 0.000 2.931 23 c HA 0.461 nan 4.570 nan 0.000 0.370 23 c C -2.332 171.614 174.090 -0.239 0.000 1.071 23 c CA -0.193 56.124 56.329 -0.020 0.000 1.266 23 c CB 1.759 44.276 42.510 0.012 0.000 1.691 23 c HN 0.086 8.189 8.230 -0.212 0.000 0.511 24 H N 5.013 124.189 119.070 0.177 0.000 2.821 24 H HA 0.409 nan 4.556 nan 0.000 0.373 24 H C -1.880 173.525 175.328 0.130 0.000 1.165 24 H CA -1.503 54.645 56.048 0.166 0.000 1.154 24 H CB 4.340 34.172 29.762 0.116 0.000 1.765 24 H HN 0.345 8.630 8.280 0.168 0.095 0.549 25 A N 1.332 124.308 122.820 0.261 0.000 2.387 25 A HA 0.636 nan 4.320 nan 0.000 0.303 25 A C -0.722 176.942 177.584 0.133 0.000 1.145 25 A CA -1.560 50.576 52.037 0.165 0.000 0.801 25 A CB 2.131 21.224 19.000 0.156 0.000 1.342 25 A HN 0.163 8.489 8.150 0.292 0.000 0.440 26 S N -1.796 113.960 115.700 0.093 0.000 2.478 26 S HA -0.156 nan 4.470 nan 0.000 0.222 26 S C 0.360 174.999 174.600 0.065 0.000 1.008 26 S CA 1.113 59.355 58.200 0.071 0.000 0.928 26 S CB 0.515 63.748 63.200 0.055 0.000 0.781 26 S HN 0.501 8.861 8.310 0.082 0.000 0.518 27 Q N -0.559 119.284 119.800 0.072 0.000 2.544 27 Q HA 0.123 nan 4.340 nan 0.000 0.291 27 Q C -2.121 173.932 176.000 0.088 0.000 1.068 27 Q CA -1.385 54.458 55.803 0.067 0.000 0.785 27 Q CB 2.945 31.715 28.738 0.054 0.000 1.481 27 Q HN -0.757 7.561 8.270 0.081 0.000 0.430 28 N N 1.102 119.851 118.700 0.082 0.000 2.452 28 N HA -0.097 nan 4.740 nan 0.000 0.266 28 N C -0.198 175.391 175.510 0.131 0.000 1.209 28 N CA 0.924 54.033 53.050 0.099 0.000 0.929 28 N CB -0.043 38.489 38.487 0.075 0.000 1.063 28 N HN 0.008 8.427 8.380 0.066 0.000 0.472 29 I N 0.146 120.829 120.570 0.188 0.000 3.707 29 I HA 0.342 nan 4.170 nan 0.000 0.330 29 I C -0.361 175.937 176.117 0.302 0.000 1.572 29 I CA -1.015 60.425 61.300 0.232 0.000 1.104 29 I CB -0.167 37.945 38.000 0.187 0.000 1.240 29 I HN -0.234 8.103 8.210 0.212 0.000 0.475 30 N N 1.297 120.133 118.700 0.225 0.000 1.414 30 N HA -0.560 nan 4.740 nan 0.000 0.142 30 N C -0.319 175.258 175.510 0.112 0.000 0.587 30 N CA 2.620 55.752 53.050 0.136 0.000 1.068 30 N CB -1.758 36.816 38.487 0.146 0.000 1.317 30 N HN 0.319 9.067 8.380 0.184 -0.258 0.463 31 V N -6.213 113.598 119.914 -0.170 0.000 3.017 31 V HA 0.424 nan 4.120 nan 0.000 0.354 31 V C -1.044 174.801 176.094 -0.415 0.000 1.389 31 V CA -1.770 60.439 62.300 -0.151 0.000 1.163 31 V CB -1.075 30.585 31.823 -0.272 0.000 1.178 31 V HN -0.153 7.738 8.190 -0.498 0.000 0.547 32 W N 2.483 123.770 121.300 -0.022 0.000 2.247 32 W HA 0.243 nan 4.660 nan 0.000 0.394 32 W C -1.690 174.643 176.519 -0.309 0.000 0.939 32 W CA -1.138 56.130 57.345 -0.129 0.000 1.548 32 W CB -1.009 28.384 29.460 -0.112 0.000 1.610 32 W HN 0.278 8.408 8.180 0.016 0.059 0.336 33 L N 3.917 124.995 121.223 -0.241 0.000 2.526 33 L HA 0.547 nan 4.340 nan 0.000 0.263 33 L C -2.161 174.482 176.870 -0.378 0.000 0.943 33 L CA -0.456 54.088 54.840 -0.493 0.000 0.859 33 L CB 3.757 45.146 42.059 -1.117 0.000 1.313 33 L HN -0.400 7.724 8.230 -0.177 0.000 0.406 34 S N 3.000 118.436 115.700 -0.441 0.000 2.664 34 S HA 0.693 nan 4.470 nan 0.000 0.304 34 S C -1.376 172.843 174.600 -0.636 0.000 1.099 34 S CA -1.556 56.375 58.200 -0.449 0.000 1.003 34 S CB 2.236 65.113 63.200 -0.539 0.000 1.092 34 S HN 0.957 8.874 8.310 -0.470 0.112 0.525 35 W N -0.445 120.616 121.300 -0.399 0.000 2.543 35 W HA 0.341 nan 4.660 nan 0.000 0.318 35 W C -1.680 174.680 176.519 -0.266 0.000 1.002 35 W CA -0.866 56.367 57.345 -0.187 0.000 1.302 35 W CB 2.535 31.956 29.460 -0.065 0.000 1.299 35 W HN 0.769 8.786 8.180 -0.272 0.000 0.424 36 Y N 1.902 122.368 120.300 0.277 0.000 2.453 36 Y HA 0.469 nan 4.550 nan 0.000 0.326 36 Y C -1.429 174.548 175.900 0.129 0.000 1.186 36 Y CA -1.852 56.349 58.100 0.168 0.000 1.200 36 Y CB 2.605 41.151 38.460 0.144 0.000 1.247 36 Y HN 0.550 9.125 8.280 0.491 0.000 0.482 37 Q N 0.450 120.298 119.800 0.079 0.000 2.347 37 Q HA 0.354 nan 4.340 nan 0.000 0.265 37 Q C -1.852 174.026 176.000 -0.202 0.000 1.024 37 Q CA -1.466 54.143 55.803 -0.323 0.000 0.731 37 Q CB 2.585 30.970 28.738 -0.588 0.000 1.245 37 Q HN 0.327 8.663 8.270 0.110 0.000 0.472 38 Q N 8.495 128.218 119.800 -0.130 0.000 2.360 38 Q HA 0.168 nan 4.340 nan 0.000 0.254 38 Q C -1.544 174.412 176.000 -0.074 0.000 0.975 38 Q CA -1.094 54.697 55.803 -0.020 0.000 0.912 38 Q CB 1.760 30.588 28.738 0.151 0.000 1.212 38 Q HN 0.693 8.875 8.270 -0.147 0.000 0.452 39 K N 7.706 128.075 120.400 -0.052 0.000 2.174 39 K HA 0.309 nan 4.320 nan 0.000 0.275 39 K C -2.204 174.394 176.600 -0.003 0.000 1.015 39 K CA -2.725 53.547 56.287 -0.026 0.000 0.933 39 K CB -0.365 32.129 32.500 -0.010 0.000 1.025 39 K HN 0.290 8.516 8.250 -0.040 0.000 0.463 40 P HA -0.216 nan 4.420 nan 0.000 0.263 40 P C 0.220 177.524 177.300 0.006 0.000 1.175 40 P CA 1.143 64.248 63.100 0.009 0.000 0.761 40 P CB -0.136 31.567 31.700 0.005 0.000 0.794 41 G N 1.858 110.664 108.800 0.009 0.000 2.198 41 G HA2 -0.483 nan 3.960 nan 0.000 0.260 41 G HA3 -0.483 nan 3.960 nan 0.000 0.260 41 G C -1.010 173.891 174.900 0.001 0.000 1.025 41 G CA 0.268 45.370 45.100 0.004 0.000 0.769 41 G HN 0.461 8.759 8.290 0.015 0.000 0.507 42 N N -1.384 117.317 118.700 0.002 0.000 2.416 42 N HA 0.257 nan 4.740 nan 0.000 0.276 42 N C -1.346 174.163 175.510 -0.002 0.000 1.261 42 N CA -1.388 51.663 53.050 0.000 0.000 0.790 42 N CB 2.319 40.806 38.487 0.001 0.000 1.554 42 N HN -0.463 7.896 8.380 0.006 0.026 0.481 43 I N -1.857 118.709 120.570 -0.006 0.000 2.662 43 I HA 0.323 nan 4.170 nan 0.000 0.291 43 I C -2.024 174.092 176.117 -0.001 0.000 1.046 43 I CA -2.267 59.024 61.300 -0.015 0.000 1.361 43 I CB -1.144 36.845 38.000 -0.018 0.000 1.429 43 I HN 0.241 8.449 8.210 -0.003 0.000 0.558 44 P HA -0.038 nan 4.420 nan 0.000 0.269 44 P C -2.095 175.249 177.300 0.074 0.000 1.217 44 P CA 0.050 63.172 63.100 0.037 0.000 0.783 44 P CB 0.403 32.078 31.700 -0.042 0.000 0.898 45 K N 1.993 122.468 120.400 0.124 0.000 2.427 45 K HA 0.139 nan 4.320 nan 0.000 0.252 45 K C -1.795 174.915 176.600 0.184 0.000 0.931 45 K CA -1.361 55.000 56.287 0.122 0.000 0.793 45 K CB 2.217 34.754 32.500 0.062 0.000 1.211 45 K HN -0.151 8.179 8.250 0.134 0.000 0.426 46 L N 5.294 126.610 121.223 0.155 0.000 2.410 46 L HA 0.194 nan 4.340 nan 0.000 0.273 46 L C -0.983 175.892 176.870 0.007 0.000 1.152 46 L CA 0.548 55.390 54.840 0.003 0.000 0.855 46 L CB 0.072 42.011 42.059 -0.201 0.000 1.129 46 L HN 0.356 8.658 8.230 0.119 0.000 0.463 47 L N 5.584 126.778 121.223 -0.049 0.000 2.435 47 L HA 0.246 nan 4.340 nan 0.000 0.195 47 L C -0.530 176.357 176.870 0.029 0.000 1.072 47 L CA 1.574 56.393 54.840 -0.035 0.000 0.833 47 L CB 1.559 43.540 42.059 -0.130 0.000 1.081 47 L HN 0.875 8.924 8.230 -0.141 0.096 0.485 48 I N -6.253 114.334 120.570 0.028 0.000 2.802 48 I HA 0.417 nan 4.170 nan 0.000 0.298 48 I C -2.419 173.703 176.117 0.008 0.000 1.176 48 I CA -1.139 60.165 61.300 0.008 0.000 1.025 48 I CB 4.021 42.064 38.000 0.072 0.000 1.243 48 I HN -0.650 7.561 8.210 0.001 0.000 0.424 49 Y N 2.224 122.502 120.300 -0.036 0.000 2.581 49 Y HA 0.359 nan 4.550 nan 0.000 0.345 49 Y C -1.995 173.869 175.900 -0.060 0.000 1.036 49 Y CA -2.880 55.169 58.100 -0.085 0.000 1.042 49 Y CB 2.927 41.340 38.460 -0.079 0.000 1.289 49 Y HN 0.563 8.473 8.280 -0.616 0.000 0.471 50 K N 0.638 121.107 120.400 0.115 0.000 3.689 50 K HA -0.555 nan 4.320 nan 0.000 0.276 50 K C 0.040 176.555 176.600 -0.142 0.000 0.932 50 K CA 0.920 57.159 56.287 -0.080 0.000 0.758 50 K CB -1.426 31.048 32.500 -0.044 0.000 1.500 50 K HN 0.574 8.916 8.250 0.154 0.000 0.448 51 A N 1.474 124.241 122.820 -0.088 0.000 2.066 51 A HA -0.422 nan 4.320 nan 0.000 0.231 51 A C -1.109 176.520 177.584 0.075 0.000 0.465 51 A CA 2.621 54.700 52.037 0.069 0.000 1.110 51 A CB -1.307 17.766 19.000 0.122 0.000 1.434 51 A HN 0.239 8.375 8.150 -0.139 -0.069 0.706 52 S N -5.263 110.405 115.700 -0.054 0.000 2.648 52 S HA -0.012 nan 4.470 nan 0.000 0.270 52 S C -0.340 174.146 174.600 -0.189 0.000 1.034 52 S CA -0.612 57.545 58.200 -0.072 0.000 1.376 52 S CB 2.309 65.487 63.200 -0.037 0.000 1.227 52 S HN 0.097 8.263 8.310 -0.118 0.074 0.676 53 N N 4.417 122.905 118.700 -0.354 0.000 2.416 53 N HA -0.105 nan 4.740 nan 0.000 0.271 53 N C -1.178 173.919 175.510 -0.689 0.000 1.245 53 N CA 1.107 53.846 53.050 -0.518 0.000 0.940 53 N CB 0.225 38.341 38.487 -0.619 0.000 1.175 53 N HN -0.578 7.594 8.380 -0.348 0.000 0.483 54 L N 4.760 125.808 121.223 -0.292 0.000 2.483 54 L HA 0.029 nan 4.340 nan 0.000 0.276 54 L C 0.259 177.138 176.870 0.014 0.000 1.213 54 L CA 0.860 55.626 54.840 -0.123 0.000 0.843 54 L CB 0.306 42.350 42.059 -0.025 0.000 1.107 54 L HN 0.095 8.208 8.230 -0.195 0.000 0.487 55 H N 4.888 123.989 119.070 0.052 0.000 2.509 55 H HA 0.208 nan 4.556 nan 0.000 0.359 55 H C -0.438 174.957 175.328 0.113 0.000 1.253 55 H CA -0.750 55.424 56.048 0.210 0.000 1.373 55 H CB 1.808 31.686 29.762 0.194 0.000 1.555 55 H HN 0.122 8.515 8.280 0.188 0.000 0.586 56 T N -1.247 112.922 114.554 -0.641 0.000 2.851 56 T HA -0.036 nan 4.350 nan 0.000 0.298 56 T C 0.401 174.876 174.700 -0.375 0.000 0.977 56 T CA 0.358 62.208 62.100 -0.416 0.000 1.126 56 T CB -0.303 68.369 68.868 -0.326 0.000 0.916 56 T HN 0.196 7.724 8.240 -1.187 0.000 0.529 57 G N 3.791 112.506 108.800 -0.143 0.000 2.279 57 G HA2 -0.317 nan 3.960 nan 0.000 0.223 57 G HA3 -0.317 nan 3.960 nan 0.000 0.223 57 G C -0.816 174.085 174.900 0.002 0.000 1.015 57 G CA -0.076 44.988 45.100 -0.060 0.000 0.621 57 G HN 0.389 8.620 8.290 -0.098 0.000 0.506 58 V N 2.863 122.781 119.914 0.007 0.000 2.479 58 V HA 0.145 nan 4.120 nan 0.000 0.281 58 V C -0.944 175.220 176.094 0.116 0.000 1.031 58 V CA -1.447 60.894 62.300 0.068 0.000 1.038 58 V CB -0.489 31.369 31.823 0.057 0.000 0.981 58 V HN -0.387 7.678 8.190 -0.042 0.099 0.478 59 P HA 0.257 nan 4.420 nan 0.000 0.269 59 P C 0.293 177.691 177.300 0.164 0.000 1.209 59 P CA -0.699 62.502 63.100 0.169 0.000 0.776 59 P CB 0.859 32.672 31.700 0.188 0.000 0.876 60 S N 3.294 119.036 115.700 0.070 0.000 2.493 60 S HA -0.376 nan 4.470 nan 0.000 0.243 60 S C 2.016 176.617 174.600 0.001 0.000 0.991 60 S CA 2.424 60.645 58.200 0.035 0.000 0.957 60 S CB -0.158 63.045 63.200 0.005 0.000 0.756 60 S HN 0.282 8.621 8.310 0.048 0.000 0.521 61 R N 0.935 121.406 120.500 -0.048 0.000 2.080 61 R HA -0.240 nan 4.340 nan 0.000 0.236 61 R C 0.914 177.084 176.300 -0.217 0.000 1.137 61 R CA 2.105 58.083 56.100 -0.204 0.000 0.943 61 R CB 0.034 30.090 30.300 -0.407 0.000 0.846 61 R HN -0.237 7.953 8.270 -0.014 0.072 0.431 62 F N -1.728 118.194 119.950 -0.045 0.000 2.495 62 F HA -0.008 nan 4.527 nan 0.000 0.365 62 F C -0.514 175.236 175.800 -0.083 0.000 1.090 62 F CA 1.147 59.104 58.000 -0.071 0.000 1.235 62 F CB 0.193 39.174 39.000 -0.030 0.000 1.119 62 F HN -0.761 7.613 8.300 0.123 0.000 0.562 63 S N 3.491 119.221 115.700 0.051 0.000 2.720 63 S HA 0.199 nan 4.470 nan 0.000 0.278 63 S C -1.282 173.281 174.600 -0.062 0.000 1.172 63 S CA -0.224 57.970 58.200 -0.010 0.000 1.019 63 S CB 3.006 66.187 63.200 -0.032 0.000 1.049 63 S HN 0.458 8.773 8.310 0.009 0.000 0.483 64 G N 2.687 111.457 108.800 -0.050 0.000 2.476 64 G HA2 0.388 nan 3.960 nan 0.000 0.286 64 G HA3 0.388 nan 3.960 nan 0.000 0.286 64 G C -1.834 173.073 174.900 0.012 0.000 1.177 64 G CA -0.786 44.293 45.100 -0.035 0.000 0.870 64 G HN 0.290 8.563 8.290 -0.028 0.000 0.528 65 S N -0.449 115.288 115.700 0.063 0.000 2.636 65 S HA 0.114 nan 4.470 nan 0.000 0.268 65 S C -1.604 173.048 174.600 0.087 0.000 1.159 65 S CA -0.391 57.837 58.200 0.046 0.000 0.815 65 S CB 1.120 64.318 63.200 -0.004 0.000 1.130 65 S HN -0.116 8.260 8.310 0.111 0.000 0.471 66 G N 0.896 109.695 108.800 -0.002 0.000 2.705 66 G HA2 -0.173 nan 3.960 nan 0.000 0.686 66 G HA3 -0.173 nan 3.960 nan 0.000 0.686 66 G C -2.142 172.593 174.900 -0.275 0.000 1.285 66 G CA -0.166 44.855 45.100 -0.132 0.000 0.800 66 G HN 0.121 8.401 8.290 -0.018 0.000 0.611 67 S N 1.544 116.929 115.700 -0.525 0.000 2.567 67 S HA 0.495 nan 4.470 nan 0.000 0.270 67 S C -0.397 173.906 174.600 -0.495 0.000 1.152 67 S CA -0.800 57.081 58.200 -0.532 0.000 0.835 67 S CB 2.613 65.730 63.200 -0.140 0.000 1.115 67 S HN 0.180 8.221 8.310 -0.449 0.000 0.459 68 G N 2.591 111.212 108.800 -0.299 0.000 4.013 68 G HA2 -0.290 nan 3.960 nan 0.000 0.255 68 G HA3 -0.290 nan 3.960 nan 0.000 0.255 68 G C -2.253 172.603 174.900 -0.073 0.000 1.765 68 G CA 0.972 45.994 45.100 -0.130 0.000 1.396 68 G HN 0.512 8.733 8.290 -0.115 0.000 0.605 69 T N -1.266 113.192 114.554 -0.159 0.000 3.477 69 T HA 0.277 nan 4.350 nan 0.000 0.277 69 T C -1.254 173.446 174.700 -0.000 0.000 1.090 69 T CA -1.364 60.742 62.100 0.011 0.000 1.635 69 T CB -0.277 68.631 68.868 0.067 0.000 0.817 69 T HN -0.391 7.711 8.240 -0.230 0.000 0.609 70 G N 1.919 110.615 108.800 -0.175 0.000 2.151 70 G HA2 -0.076 nan 3.960 nan 0.000 0.183 70 G HA3 -0.076 nan 3.960 nan 0.000 0.183 70 G C -3.006 171.697 174.900 -0.329 0.000 1.472 70 G CA 0.363 45.418 45.100 -0.076 0.000 1.060 70 G HN -0.547 7.416 8.290 -0.545 0.000 0.641 71 F N 2.129 122.069 119.950 -0.016 0.000 2.575 71 F HA 0.796 nan 4.527 nan 0.000 0.330 71 F C -1.362 174.528 175.800 0.151 0.000 1.056 71 F CA -2.819 55.240 58.000 0.097 0.000 0.964 71 F CB 3.641 42.746 39.000 0.175 0.000 1.258 71 F HN 0.088 8.614 8.300 0.377 0.000 0.484 72 T N -2.187 112.550 114.554 0.306 0.000 2.949 72 T HA 0.442 nan 4.350 nan 0.000 0.300 72 T C -1.769 172.850 174.700 -0.135 0.000 0.988 72 T CA -1.040 61.115 62.100 0.092 0.000 0.993 72 T CB 1.378 70.251 68.868 0.007 0.000 0.984 72 T HN 0.602 9.028 8.240 0.310 0.000 0.442 73 L N 4.802 125.705 121.223 -0.535 0.000 2.350 73 L HA 0.524 nan 4.340 nan 0.000 0.275 73 L C -1.933 174.693 176.870 -0.406 0.000 1.099 73 L CA -1.145 53.215 54.840 -0.800 0.000 0.808 73 L CB 2.389 43.507 42.059 -1.570 0.000 1.149 73 L HN 0.220 8.132 8.230 -0.530 0.000 0.442 74 T N 7.944 122.340 114.554 -0.264 0.000 3.031 74 T HA 0.318 nan 4.350 nan 0.000 0.305 74 T C -1.453 173.147 174.700 -0.167 0.000 0.985 74 T CA 0.061 62.049 62.100 -0.187 0.000 1.008 74 T CB 1.545 70.331 68.868 -0.136 0.000 1.005 74 T HN -0.011 8.090 8.240 -0.232 0.000 0.444 75 I N 7.638 128.078 120.570 -0.216 0.000 2.304 75 I HA 0.243 nan 4.170 nan 0.000 0.291 75 I C -0.009 175.950 176.117 -0.264 0.000 1.018 75 I CA -1.699 59.404 61.300 -0.327 0.000 1.260 75 I CB 0.168 37.922 38.000 -0.410 0.000 1.390 75 I HN -0.161 7.918 8.210 -0.219 0.000 0.475 76 S N 9.554 125.102 115.700 -0.252 0.000 2.426 76 S HA -0.253 nan 4.470 nan 0.000 0.220 76 S C -0.248 174.254 174.600 -0.162 0.000 1.040 76 S CA 4.118 62.211 58.200 -0.178 0.000 1.094 76 S CB -0.131 62.977 63.200 -0.154 0.000 1.072 76 S HN 0.146 8.283 8.310 -0.289 0.000 0.415 77 S N 0.016 115.612 115.700 -0.175 0.000 2.528 77 S HA 0.325 nan 4.470 nan 0.000 0.303 77 S C -1.211 173.295 174.600 -0.156 0.000 1.123 77 S CA -1.400 56.718 58.200 -0.137 0.000 1.138 77 S CB -0.210 62.926 63.200 -0.107 0.000 0.984 77 S HN -0.449 7.739 8.310 -0.203 0.000 0.474 78 L N 3.643 124.778 121.223 -0.146 0.000 2.554 78 L HA -0.243 nan 4.340 nan 0.000 0.293 78 L C 0.097 176.908 176.870 -0.098 0.000 1.252 78 L CA 1.948 56.707 54.840 -0.134 0.000 0.862 78 L CB -0.520 41.477 42.059 -0.103 0.000 1.113 78 L HN -0.099 8.050 8.230 -0.134 0.000 0.510 79 Q N -0.129 119.625 119.800 -0.076 0.000 2.534 79 Q HA 0.275 nan 4.340 nan 0.000 0.290 79 Q C -1.534 174.458 176.000 -0.013 0.000 0.991 79 Q CA -2.175 53.600 55.803 -0.045 0.000 0.783 79 Q CB 1.117 29.828 28.738 -0.045 0.000 1.470 79 Q HN -0.259 7.966 8.270 -0.074 0.000 0.406 80 P HA -0.268 nan 4.420 nan 0.000 0.215 80 P C 1.049 178.367 177.300 0.031 0.000 1.157 80 P CA 2.854 65.953 63.100 -0.001 0.000 0.874 80 P CB 0.108 31.802 31.700 -0.011 0.000 0.790 81 E N -5.406 114.820 120.200 0.043 0.000 2.455 81 E HA -0.255 nan 4.350 nan 0.000 0.202 81 E C 0.376 177.062 176.600 0.143 0.000 1.045 81 E CA 2.060 58.507 56.400 0.078 0.000 0.872 81 E CB -1.436 28.314 29.700 0.083 0.000 0.792 81 E HN 0.445 8.821 8.360 0.027 0.000 0.542 82 D N -3.614 116.876 120.400 0.150 0.000 2.368 82 D HA 0.136 nan 4.640 nan 0.000 0.218 82 D C -0.138 176.326 176.300 0.275 0.000 1.112 82 D CA -0.103 54.060 54.000 0.271 0.000 0.834 82 D CB 0.405 41.327 40.800 0.203 0.000 0.953 82 D HN -0.285 7.930 8.370 0.091 0.209 0.505 83 I N 1.711 122.377 120.570 0.160 0.000 2.505 83 I HA -0.149 nan 4.170 nan 0.000 0.287 83 I C -1.317 174.896 176.117 0.161 0.000 1.104 83 I CA 1.310 62.689 61.300 0.133 0.000 1.387 83 I CB -0.509 37.517 38.000 0.043 0.000 1.404 83 I HN -0.168 8.049 8.210 0.114 0.062 0.528 84 A N 7.363 130.332 122.820 0.247 0.000 2.457 84 A HA 0.509 nan 4.320 nan 0.000 0.305 84 A C -2.403 175.280 177.584 0.165 0.000 1.110 84 A CA -0.243 51.863 52.037 0.115 0.000 0.616 84 A CB 2.767 21.699 19.000 -0.115 0.000 1.371 84 A HN -0.247 8.098 8.150 0.325 0.000 0.525 85 T N 0.370 114.904 114.554 -0.033 0.000 2.823 85 T HA 0.640 nan 4.350 nan 0.000 0.279 85 T C -1.494 173.103 174.700 -0.172 0.000 0.998 85 T CA -0.508 61.567 62.100 -0.041 0.000 0.994 85 T CB 1.266 70.022 68.868 -0.187 0.000 0.960 85 T HN 0.510 8.545 8.240 -0.141 0.121 0.448 86 Y N 4.207 124.427 120.300 -0.133 0.000 2.341 86 Y HA 0.457 nan 4.550 nan 0.000 0.338 86 Y C -1.086 174.864 175.900 0.083 0.000 0.965 86 Y CA -1.961 56.175 58.100 0.060 0.000 1.108 86 Y CB 2.444 40.995 38.460 0.152 0.000 1.180 86 Y HN 0.421 8.744 8.280 0.250 0.107 0.458 87 Y N 0.910 121.473 120.300 0.438 0.000 2.487 87 Y HA 0.442 nan 4.550 nan 0.000 0.337 87 Y C -0.979 175.023 175.900 0.170 0.000 1.076 87 Y CA -1.822 56.478 58.100 0.332 0.000 1.115 87 Y CB 3.951 42.593 38.460 0.304 0.000 1.235 87 Y HN 0.231 8.859 8.280 0.580 0.000 0.468 88 c N 0.565 119.120 118.600 -0.076 0.000 2.386 88 c HA 0.479 nan 4.570 nan 0.000 0.318 88 c C -1.202 172.624 174.090 -0.440 0.000 1.128 88 c CA -3.005 52.800 56.329 -0.873 0.000 1.438 88 c CB 0.099 41.592 42.510 -1.695 0.000 1.987 88 c HN 0.377 8.811 8.230 0.112 -0.137 0.426 89 Q N 4.546 124.129 119.800 -0.362 0.000 2.205 89 Q HA 0.629 nan 4.340 nan 0.000 0.249 89 Q C -1.524 174.197 176.000 -0.464 0.000 0.948 89 Q CA -0.833 54.680 55.803 -0.482 0.000 0.895 89 Q CB 3.360 31.697 28.738 -0.668 0.000 1.249 89 Q HN 0.276 8.343 8.270 -0.338 0.000 0.458 90 Q N 2.081 121.625 119.800 -0.427 0.000 2.416 90 Q HA 0.623 nan 4.340 nan 0.000 0.279 90 Q C -0.763 175.071 176.000 -0.276 0.000 1.101 90 Q CA -2.080 53.532 55.803 -0.317 0.000 0.830 90 Q CB 2.714 31.304 28.738 -0.247 0.000 1.402 90 Q HN 0.241 8.227 8.270 -0.474 0.000 0.445 91 G N -2.165 106.524 108.800 -0.184 0.000 4.530 91 G HA2 0.202 nan 3.960 nan 0.000 0.284 91 G HA3 0.202 nan 3.960 nan 0.000 0.284 91 G C -0.554 174.136 174.900 -0.350 0.000 1.008 91 G CA 0.718 45.651 45.100 -0.278 0.000 0.770 91 G HN -0.109 8.130 8.290 -0.085 0.000 0.424 92 Q N 1.690 121.375 119.800 -0.193 0.000 1.967 92 Q HA -0.198 nan 4.340 nan 0.000 0.202 92 Q C 0.052 175.874 176.000 -0.297 0.000 0.985 92 Q CA 1.870 57.542 55.803 -0.219 0.000 0.839 92 Q CB 0.644 29.387 28.738 0.009 0.000 0.906 92 Q HN 0.017 8.469 8.270 -0.101 -0.242 0.423 93 S N -1.918 113.650 115.700 -0.220 0.000 2.689 93 S HA 0.185 nan 4.470 nan 0.000 0.306 93 S C -1.516 172.937 174.600 -0.246 0.000 1.104 93 S CA -0.360 57.732 58.200 -0.181 0.000 0.973 93 S CB 2.228 65.398 63.200 -0.050 0.000 1.121 93 S HN -0.478 7.731 8.310 -0.169 0.000 0.523 94 Y N -0.259 119.999 120.300 -0.070 0.000 2.352 94 Y HA 0.159 nan 4.550 nan 0.000 0.326 94 Y C -1.083 174.796 175.900 -0.036 0.000 1.166 94 Y CA -2.449 55.616 58.100 -0.058 0.000 1.182 94 Y CB 0.371 38.797 38.460 -0.057 0.000 1.216 94 Y HN -0.079 8.300 8.280 0.165 0.000 0.474 95 P HA 0.222 nan 4.420 nan 0.000 0.276 95 P C -2.172 175.140 177.300 0.020 0.000 1.252 95 P CA -0.777 62.419 63.100 0.159 0.000 0.802 95 P CB 1.203 32.972 31.700 0.115 0.000 1.035 96 L N -0.821 120.395 121.223 -0.012 0.000 2.433 96 L HA -0.033 nan 4.340 nan 0.000 0.275 96 L C -0.012 176.809 176.870 -0.082 0.000 1.128 96 L CA 0.108 54.850 54.840 -0.163 0.000 0.875 96 L CB -0.373 41.559 42.059 -0.211 0.000 1.171 96 L HN 0.063 8.347 8.230 0.090 0.000 0.463 97 T N -0.932 113.546 114.554 -0.128 0.000 2.918 97 T HA 0.340 nan 4.350 nan 0.000 0.286 97 T C -1.399 173.250 174.700 -0.085 0.000 1.026 97 T CA -1.919 60.205 62.100 0.040 0.000 1.031 97 T CB 2.337 71.234 68.868 0.048 0.000 1.046 97 T HN -0.292 7.841 8.240 -0.178 0.000 0.479 98 F N -0.147 119.767 119.950 -0.060 0.000 2.613 98 F HA 0.477 nan 4.527 nan 0.000 0.342 98 F C 0.102 175.904 175.800 0.004 0.000 1.066 98 F CA -2.286 55.684 58.000 -0.050 0.000 1.002 98 F CB 2.700 41.642 39.000 -0.096 0.000 1.319 98 F HN 0.152 8.790 8.300 0.564 0.000 0.495 99 G N -1.657 107.308 108.800 0.275 0.000 2.491 99 G HA2 0.183 nan 3.960 nan 0.000 0.327 99 G HA3 0.183 nan 3.960 nan 0.000 0.327 99 G C -0.687 174.389 174.900 0.294 0.000 1.189 99 G CA -1.595 43.633 45.100 0.214 0.000 0.956 99 G HN -0.473 8.006 8.290 0.314 0.000 0.491 100 G N -1.591 107.338 108.800 0.215 0.000 2.475 100 G HA2 -0.201 nan 3.960 nan 0.000 0.220 100 G HA3 -0.201 nan 3.960 nan 0.000 0.220 100 G C -1.059 173.965 174.900 0.208 0.000 1.125 100 G CA 0.977 46.196 45.100 0.198 0.000 0.755 100 G HN 0.340 8.734 8.290 0.174 0.000 0.565 101 G N -3.130 105.761 108.800 0.152 0.000 2.498 101 G HA2 -0.160 nan 3.960 nan 0.000 0.651 101 G HA3 -0.160 nan 3.960 nan 0.000 0.651 101 G C -2.341 172.539 174.900 -0.033 0.000 1.284 101 G CA -0.690 44.319 45.100 -0.152 0.000 0.950 101 G HN -0.687 7.831 8.290 0.195 -0.111 0.511 102 T N 0.158 114.672 114.554 -0.068 0.000 3.335 102 T HA 0.152 nan 4.350 nan 0.000 0.321 102 T C -1.390 173.343 174.700 0.055 0.000 0.960 102 T CA -0.277 61.849 62.100 0.042 0.000 1.034 102 T CB 2.197 71.130 68.868 0.109 0.000 1.040 102 T HN -0.319 7.793 8.240 -0.213 0.000 0.454 103 K N 6.855 127.278 120.400 0.040 0.000 2.202 103 K HA 0.647 nan 4.320 nan 0.000 0.264 103 K C -1.795 174.855 176.600 0.084 0.000 1.010 103 K CA -1.145 55.178 56.287 0.060 0.000 0.940 103 K CB 1.289 33.814 32.500 0.042 0.000 0.983 103 K HN -0.127 8.141 8.250 0.030 0.000 0.475 104 L N 3.733 125.022 121.223 0.110 0.000 2.410 104 L HA 0.512 nan 4.340 nan 0.000 0.270 104 L C -2.044 174.883 176.870 0.095 0.000 0.983 104 L CA -0.393 54.502 54.840 0.093 0.000 0.822 104 L CB 3.552 45.677 42.059 0.110 0.000 1.285 104 L HN -0.243 8.059 8.230 0.120 0.000 0.409 105 E N 2.876 123.135 120.200 0.098 0.000 2.317 105 E HA 0.422 nan 4.350 nan 0.000 0.270 105 E C -1.613 175.057 176.600 0.116 0.000 0.885 105 E CA -2.441 54.044 56.400 0.143 0.000 0.760 105 E CB 4.297 34.143 29.700 0.244 0.000 1.227 105 E HN 0.391 8.800 8.360 0.082 0.000 0.434 106 I N 2.796 123.422 120.570 0.094 0.000 2.306 106 I HA 0.064 nan 4.170 nan 0.000 0.288 106 I C -1.059 175.027 176.117 -0.052 0.000 1.036 106 I CA -1.321 59.983 61.300 0.007 0.000 1.221 106 I CB 0.745 38.712 38.000 -0.053 0.000 1.385 106 I HN 0.557 9.226 8.210 0.119 -0.389 0.472 107 K N 9.620 130.029 120.400 0.014 0.000 2.165 107 K HA -0.140 nan 4.320 nan 0.000 0.270 107 K C -1.017 175.492 176.600 -0.153 0.000 1.091 107 K CA 0.554 56.853 56.287 0.021 0.000 1.019 107 K CB -1.168 31.393 32.500 0.102 0.000 1.101 107 K HN -0.212 7.952 8.250 0.037 0.109 0.397 108 R N 2.016 122.233 120.500 -0.472 0.000 2.797 108 R HA 0.187 nan 4.340 nan 0.000 0.251 108 R C -1.016 175.165 176.300 -0.200 0.000 1.107 108 R CA -1.302 54.600 56.100 -0.330 0.000 1.084 108 R CB 0.492 30.581 30.300 -0.352 0.000 1.205 108 R HN -0.542 7.101 8.270 -1.045 0.000 0.515 109 A N -0.089 122.686 122.820 -0.075 0.000 2.483 109 A HA -0.045 nan 4.320 nan 0.000 0.238 109 A C -0.210 177.439 177.584 0.109 0.000 1.070 109 A CA -0.297 51.755 52.037 0.026 0.000 0.770 109 A CB 0.006 19.019 19.000 0.022 0.000 1.008 109 A HN 0.182 8.282 8.150 -0.083 0.000 0.497 110 D N -0.170 120.332 120.400 0.170 0.000 2.419 110 D HA -0.006 nan 4.640 nan 0.000 0.236 110 D C -1.239 175.191 176.300 0.217 0.000 1.165 110 D CA 1.258 55.403 54.000 0.241 0.000 0.882 110 D CB 0.476 41.354 40.800 0.129 0.000 1.201 110 D HN -0.107 8.340 8.370 0.128 0.000 0.443 111 A N 0.261 123.268 122.820 0.310 0.000 2.486 111 A HA 0.344 nan 4.320 nan 0.000 0.300 111 A C -1.967 175.820 177.584 0.338 0.000 1.048 111 A CA -0.682 51.523 52.037 0.279 0.000 0.696 111 A CB 3.690 22.858 19.000 0.280 0.000 1.278 111 A HN 0.272 8.674 8.150 0.420 0.000 0.405 112 A N 2.027 124.987 122.820 0.233 0.000 2.354 112 A HA 0.381 nan 4.320 nan 0.000 0.281 112 A C -1.858 175.842 177.584 0.195 0.000 1.174 112 A CA -4.027 48.136 52.037 0.210 0.000 0.828 112 A CB -0.661 18.414 19.000 0.125 0.000 1.099 112 A HN 0.303 8.561 8.150 0.180 0.000 0.516 113 P HA -0.063 nan 4.420 nan 0.000 0.267 113 P C -0.980 176.358 177.300 0.064 0.000 1.209 113 P CA -0.209 62.937 63.100 0.077 0.000 0.763 113 P CB -0.166 31.350 31.700 -0.307 0.000 0.816 114 T N 6.258 120.881 114.554 0.114 0.000 2.739 114 T HA 0.154 nan 4.350 nan 0.000 0.298 114 T C -0.408 174.347 174.700 0.091 0.000 0.929 114 T CA 0.350 62.504 62.100 0.090 0.000 1.014 114 T CB -0.331 68.598 68.868 0.103 0.000 0.914 114 T HN -0.209 8.134 8.240 0.171 0.000 0.509 115 V N 0.479 120.419 119.914 0.043 0.000 2.904 115 V HA 0.745 nan 4.120 nan 0.000 0.305 115 V C -1.733 174.395 176.094 0.058 0.000 1.067 115 V CA -2.794 59.527 62.300 0.035 0.000 1.044 115 V CB 1.001 32.796 31.823 -0.046 0.000 1.050 115 V HN 0.061 8.263 8.190 0.021 0.000 0.475 116 S N -0.469 115.282 115.700 0.086 0.000 2.605 116 S HA 0.101 nan 4.470 nan 0.000 0.279 116 S C -1.943 172.642 174.600 -0.026 0.000 1.166 116 S CA -0.802 57.423 58.200 0.042 0.000 0.975 116 S CB 2.118 65.461 63.200 0.239 0.000 1.111 116 S HN -0.367 8.002 8.310 0.099 0.000 0.465 117 I N 2.835 123.268 120.570 -0.228 0.000 2.488 117 I HA 0.701 nan 4.170 nan 0.000 0.299 117 I C -1.972 173.839 176.117 -0.510 0.000 0.984 117 I CA -1.883 59.306 61.300 -0.184 0.000 1.250 117 I CB 2.213 40.171 38.000 -0.070 0.000 1.389 117 I HN 0.148 8.204 8.210 -0.257 0.000 0.488 118 F N 5.982 125.832 119.950 -0.166 0.000 2.579 118 F HA 0.434 nan 4.527 nan 0.000 0.325 118 F C -2.529 173.068 175.800 -0.337 0.000 1.162 118 F CA -2.806 55.059 58.000 -0.225 0.000 0.946 118 F CB 2.384 41.289 39.000 -0.158 0.000 1.211 118 F HN 0.705 9.073 8.300 0.115 0.000 0.447 119 P HA 0.299 nan 4.420 nan 0.000 0.274 119 P C -2.312 174.844 177.300 -0.240 0.000 1.237 119 P CA -1.363 61.400 63.100 -0.563 0.000 0.793 119 P CB -0.489 30.772 31.700 -0.731 0.000 0.977 120 P HA -0.051 nan 4.420 nan 0.000 0.267 120 P C -1.612 175.609 177.300 -0.131 0.000 1.201 120 P CA 0.180 63.126 63.100 -0.257 0.000 0.775 120 P CB 0.539 31.965 31.700 -0.456 0.000 0.854 121 S N 0.942 116.585 115.700 -0.094 0.000 2.586 121 S HA 0.148 nan 4.470 nan 0.000 0.274 121 S C 1.602 176.183 174.600 -0.032 0.000 1.281 121 S CA -0.967 57.207 58.200 -0.043 0.000 1.035 121 S CB 1.949 65.129 63.200 -0.033 0.000 0.962 121 S HN 0.009 8.253 8.310 -0.110 0.000 0.512 122 S N 4.393 120.090 115.700 -0.003 0.000 2.400 122 S HA -0.363 nan 4.470 nan 0.000 0.232 122 S C 2.003 176.604 174.600 0.001 0.000 1.025 122 S CA 3.043 61.250 58.200 0.011 0.000 0.993 122 S CB -0.498 62.715 63.200 0.023 0.000 0.808 122 S HN 0.775 9.087 8.310 0.004 0.000 0.478 123 E N 1.402 121.599 120.200 -0.006 0.000 2.118 123 E HA -0.336 nan 4.350 nan 0.000 0.195 123 E C 2.140 178.729 176.600 -0.019 0.000 0.992 123 E CA 2.989 59.383 56.400 -0.010 0.000 0.804 123 E CB -0.627 29.066 29.700 -0.011 0.000 0.741 123 E HN 0.429 8.769 8.360 -0.006 0.016 0.458 124 Q N 0.216 119.996 119.800 -0.034 0.000 2.083 124 Q HA -0.223 nan 4.340 nan 0.000 0.198 124 Q C 2.473 178.448 176.000 -0.042 0.000 0.969 124 Q CA 2.799 58.573 55.803 -0.048 0.000 0.838 124 Q CB -0.007 28.683 28.738 -0.079 0.000 0.900 124 Q HN -0.552 7.569 8.270 -0.037 0.127 0.436 125 L N -1.209 119.992 121.223 -0.036 0.000 1.990 125 L HA -0.497 nan 4.340 nan 0.000 0.213 125 L C 2.758 179.632 176.870 0.007 0.000 1.072 125 L CA 3.104 57.939 54.840 -0.009 0.000 0.755 125 L CB -0.392 41.683 42.059 0.026 0.000 0.889 125 L HN 0.104 8.310 8.230 -0.040 0.000 0.432 126 T N 0.424 114.982 114.554 0.007 0.000 2.685 126 T HA -0.311 nan 4.350 nan 0.000 0.268 126 T C 1.476 176.178 174.700 0.004 0.000 1.034 126 T CA 3.662 65.768 62.100 0.009 0.000 1.149 126 T CB -0.561 68.310 68.868 0.006 0.000 0.860 126 T HN -0.015 8.228 8.240 0.005 0.000 0.449 127 S N 0.271 115.968 115.700 -0.006 0.000 2.402 127 S HA -0.105 nan 4.470 nan 0.000 0.229 127 S C 0.848 175.444 174.600 -0.007 0.000 1.021 127 S CA 1.513 59.707 58.200 -0.009 0.000 0.974 127 S CB 0.553 63.741 63.200 -0.019 0.000 0.800 127 S HN -0.197 7.975 8.310 -0.011 0.132 0.484 128 G N -1.349 107.448 108.800 -0.006 0.000 2.164 128 G HA2 -0.185 nan 3.960 nan 0.000 0.154 128 G HA3 -0.185 nan 3.960 nan 0.000 0.154 128 G C -1.317 173.579 174.900 -0.007 0.000 1.014 128 G CA -0.335 44.765 45.100 0.001 0.000 0.683 128 G HN -0.249 7.923 8.290 -0.008 0.113 0.500 129 G N -1.087 107.695 108.800 -0.029 0.000 2.694 129 G HA2 0.841 nan 3.960 nan 0.000 0.290 129 G HA3 0.841 nan 3.960 nan 0.000 0.290 129 G C -2.717 172.119 174.900 -0.106 0.000 1.386 129 G CA -0.521 44.547 45.100 -0.052 0.000 0.872 129 G HN -0.820 7.449 8.290 -0.035 0.000 0.475 130 A N -0.130 122.595 122.820 -0.158 0.000 2.408 130 A HA 0.469 nan 4.320 nan 0.000 0.295 130 A C -2.157 175.239 177.584 -0.313 0.000 1.040 130 A CA -0.482 51.368 52.037 -0.312 0.000 0.707 130 A CB 2.754 21.462 19.000 -0.487 0.000 1.235 130 A HN 0.791 8.784 8.150 -0.126 0.081 0.418 131 S N 2.059 117.566 115.700 -0.321 0.000 2.659 131 S HA 0.558 nan 4.470 nan 0.000 0.312 131 S C -1.112 173.303 174.600 -0.308 0.000 1.114 131 S CA -0.956 57.068 58.200 -0.294 0.000 1.063 131 S CB 1.732 64.805 63.200 -0.211 0.000 0.996 131 S HN 0.091 8.234 8.310 -0.317 -0.024 0.478 132 V N 7.135 126.833 119.914 -0.360 0.000 2.394 132 V HA 0.317 nan 4.120 nan 0.000 0.282 132 V C -1.378 174.651 176.094 -0.108 0.000 1.031 132 V CA -0.829 61.353 62.300 -0.198 0.000 0.881 132 V CB 0.705 32.475 31.823 -0.088 0.000 0.982 132 V HN 0.961 8.873 8.190 -0.463 0.000 0.451 133 V N 5.893 125.831 119.914 0.040 0.000 2.581 133 V HA 0.726 nan 4.120 nan 0.000 0.303 133 V C -2.143 173.985 176.094 0.057 0.000 1.041 133 V CA -2.306 59.971 62.300 -0.038 0.000 0.907 133 V CB 2.438 34.053 31.823 -0.346 0.000 0.994 133 V HN 0.505 8.722 8.190 0.046 0.000 0.442 134 c N 4.749 123.333 118.600 -0.027 0.000 2.431 134 c HA 0.720 nan 4.570 nan 0.000 0.321 134 c C -1.965 171.998 174.090 -0.211 0.000 1.202 134 c CA -2.121 54.157 56.329 -0.084 0.000 1.398 134 c CB 1.495 43.945 42.510 -0.100 0.000 2.047 134 c HN 0.699 8.932 8.230 0.004 0.000 0.465 135 F N 7.745 127.806 119.950 0.185 0.000 2.361 135 F HA 0.481 nan 4.527 nan 0.000 0.364 135 F C -1.249 174.600 175.800 0.082 0.000 1.117 135 F CA -2.333 55.742 58.000 0.125 0.000 1.071 135 F CB 1.160 40.254 39.000 0.158 0.000 1.188 135 F HN 0.972 9.236 8.300 0.121 0.110 0.464 136 L N 4.607 125.971 121.223 0.235 0.000 2.407 136 L HA 0.118 nan 4.340 nan 0.000 0.261 136 L C -0.523 176.543 176.870 0.326 0.000 1.108 136 L CA -1.117 53.804 54.840 0.135 0.000 0.995 136 L CB -1.712 40.298 42.059 -0.082 0.000 1.349 136 L HN 0.437 8.811 8.230 0.241 0.000 0.423 137 N N 3.551 122.422 118.700 0.286 0.000 2.317 137 N HA -0.031 nan 4.740 nan 0.000 0.245 137 N C 0.184 175.907 175.510 0.356 0.000 1.294 137 N CA -0.223 52.988 53.050 0.269 0.000 0.924 137 N CB 0.542 39.124 38.487 0.159 0.000 1.186 137 N HN 0.103 8.626 8.380 0.238 0.000 0.495 138 N N -1.052 117.779 118.700 0.218 0.000 2.882 138 N HA -0.475 nan 4.740 nan 0.000 0.310 138 N C -1.335 174.374 175.510 0.331 0.000 1.127 138 N CA 1.617 54.778 53.050 0.185 0.000 0.773 138 N CB -2.077 36.487 38.487 0.129 0.000 1.007 138 N HN 0.045 8.510 8.380 0.141 0.000 0.594 139 F N -2.063 118.003 119.950 0.193 0.000 2.662 139 F HA 0.586 nan 4.527 nan 0.000 0.312 139 F C -2.810 173.215 175.800 0.374 0.000 1.113 139 F CA -2.077 56.051 58.000 0.214 0.000 0.951 139 F CB 3.348 42.363 39.000 0.023 0.000 1.344 139 F HN -0.272 8.064 8.300 -0.056 -0.070 0.462 140 Y N -0.740 119.880 120.300 0.532 0.000 2.521 140 Y HA 0.378 nan 4.550 nan 0.000 0.328 140 Y C -3.087 173.103 175.900 0.484 0.000 1.151 140 Y CA -1.484 56.860 58.100 0.408 0.000 1.054 140 Y CB 3.628 42.265 38.460 0.295 0.000 1.338 140 Y HN -0.188 8.568 8.280 0.793 0.000 0.453 141 P HA 0.146 nan 4.420 nan 0.000 0.275 141 P C -0.555 176.544 177.300 -0.336 0.000 1.270 141 P CA -0.583 62.091 63.100 -0.711 0.000 0.791 141 P CB 0.765 32.223 31.700 -0.403 0.000 1.089 142 K N -1.730 118.218 120.400 -0.753 0.000 2.148 142 K HA -0.262 nan 4.320 nan 0.000 0.204 142 K C -0.341 176.268 176.600 0.016 0.000 1.050 142 K CA 2.614 58.507 56.287 -0.658 0.000 0.942 142 K CB -0.438 31.488 32.500 -0.957 0.000 0.724 142 K HN 0.303 7.994 8.250 -0.933 0.000 0.446 143 D N 0.634 121.025 120.400 -0.016 0.000 2.412 143 D HA -0.117 nan 4.640 nan 0.000 0.257 143 D C -1.121 175.299 176.300 0.200 0.000 1.217 143 D CA 1.573 55.632 54.000 0.099 0.000 0.897 143 D CB -0.748 40.078 40.800 0.043 0.000 1.132 143 D HN -0.170 8.091 8.370 -0.138 0.025 0.493 144 I N 1.739 122.417 120.570 0.180 0.000 2.882 144 I HA 0.245 nan 4.170 nan 0.000 0.298 144 I C -2.711 173.446 176.117 0.067 0.000 1.462 144 I CA -1.211 60.108 61.300 0.031 0.000 1.000 144 I CB 3.895 41.689 38.000 -0.344 0.000 1.340 144 I HN -0.339 8.022 8.210 0.251 0.000 0.462 145 N N 6.554 125.255 118.700 0.001 0.000 2.352 145 N HA 0.322 nan 4.740 nan 0.000 0.291 145 N C -2.830 172.650 175.510 -0.049 0.000 1.040 145 N CA -0.501 52.559 53.050 0.017 0.000 0.864 145 N CB 3.485 41.998 38.487 0.044 0.000 1.440 145 N HN -0.177 8.184 8.380 -0.030 0.000 0.483 146 V N 1.952 121.832 119.914 -0.058 0.000 2.815 146 V HA 0.586 nan 4.120 nan 0.000 0.314 146 V C -1.670 174.402 176.094 -0.037 0.000 1.064 146 V CA -2.454 59.785 62.300 -0.103 0.000 0.952 146 V CB 2.383 34.115 31.823 -0.152 0.000 1.020 146 V HN 0.359 8.534 8.190 -0.024 0.000 0.439 147 K N 4.168 124.518 120.400 -0.084 0.000 2.535 147 K HA 0.393 nan 4.320 nan 0.000 0.251 147 K C -1.396 175.163 176.600 -0.068 0.000 0.942 147 K CA -1.410 54.884 56.287 0.012 0.000 0.798 147 K CB 2.406 34.920 32.500 0.024 0.000 1.267 147 K HN 0.422 8.570 8.250 -0.169 0.000 0.434 148 W N 2.070 123.370 121.300 0.001 0.000 2.303 148 W HA 0.304 nan 4.660 nan 0.000 0.334 148 W C -0.101 176.427 176.519 0.016 0.000 1.197 148 W CA -0.324 57.033 57.345 0.020 0.000 1.262 148 W CB 1.345 30.824 29.460 0.032 0.000 1.153 148 W HN 0.369 8.805 8.180 0.428 0.000 0.596 149 K N -0.266 120.258 120.400 0.207 0.000 2.535 149 K HA 0.493 nan 4.320 nan 0.000 0.250 149 K C -0.764 175.892 176.600 0.093 0.000 0.948 149 K CA -0.769 55.579 56.287 0.101 0.000 0.796 149 K CB 2.991 35.501 32.500 0.015 0.000 1.216 149 K HN 0.395 8.779 8.250 0.223 0.000 0.432 150 I N 2.935 123.513 120.570 0.014 0.000 6.006 150 I HA -0.145 nan 4.170 nan 0.000 0.187 150 I C -0.471 175.513 176.117 -0.222 0.000 0.901 150 I CA -0.332 60.875 61.300 -0.155 0.000 1.529 150 I CB 0.079 37.916 38.000 -0.272 0.000 1.326 150 I HN 0.422 8.641 8.210 0.015 0.000 0.447 151 D N -0.003 120.290 120.400 -0.178 0.000 2.382 151 D HA -0.083 nan 4.640 nan 0.000 0.245 151 D C 1.124 177.374 176.300 -0.084 0.000 1.120 151 D CA 2.057 55.977 54.000 -0.135 0.000 0.890 151 D CB 0.866 41.630 40.800 -0.061 0.000 1.201 151 D HN -0.090 8.205 8.370 -0.126 0.000 0.433 152 G N 4.097 112.845 108.800 -0.086 0.000 3.181 152 G HA2 -0.408 nan 3.960 nan 0.000 0.322 152 G HA3 -0.408 nan 3.960 nan 0.000 0.322 152 G C -0.571 174.297 174.900 -0.052 0.000 1.246 152 G CA 1.221 46.286 45.100 -0.059 0.000 0.989 152 G HN 0.341 8.566 8.290 -0.109 0.000 0.607 153 S N 2.324 118.002 115.700 -0.036 0.000 2.745 153 S HA 0.030 nan 4.470 nan 0.000 0.232 153 S C -1.888 172.706 174.600 -0.010 0.000 0.804 153 S CA -0.726 57.459 58.200 -0.025 0.000 1.071 153 S CB 0.846 64.032 63.200 -0.023 0.000 1.480 153 S HN -0.201 8.091 8.310 -0.031 0.000 0.467 154 E N 3.158 123.353 120.200 -0.008 0.000 2.167 154 E HA 0.169 nan 4.350 nan 0.000 0.284 154 E C -1.260 175.356 176.600 0.027 0.000 1.016 154 E CA -1.372 55.032 56.400 0.007 0.000 0.817 154 E CB 1.676 31.378 29.700 0.003 0.000 1.080 154 E HN -0.760 7.587 8.360 -0.021 0.000 0.397 155 R N 3.506 124.028 120.500 0.037 0.000 2.615 155 R HA 0.316 nan 4.340 nan 0.000 0.270 155 R C -0.547 175.793 176.300 0.067 0.000 1.081 155 R CA -0.329 55.809 56.100 0.064 0.000 1.154 155 R CB 0.930 31.264 30.300 0.056 0.000 1.063 155 R HN 0.327 8.613 8.270 0.028 0.000 0.519 156 Q N -0.621 119.237 119.800 0.096 0.000 2.633 156 Q HA 0.197 nan 4.340 nan 0.000 0.292 156 Q C -0.944 175.091 176.000 0.058 0.000 1.089 156 Q CA -1.201 54.641 55.803 0.065 0.000 0.811 156 Q CB 3.194 31.965 28.738 0.056 0.000 1.472 156 Q HN 0.338 8.691 8.270 0.138 0.000 0.464 157 N N -1.946 116.770 118.700 0.027 0.000 2.239 157 N HA 0.100 nan 4.740 nan 0.000 0.208 157 N C 0.915 176.422 175.510 -0.005 0.000 1.200 157 N CA 0.361 53.424 53.050 0.022 0.000 0.895 157 N CB 0.551 39.052 38.487 0.023 0.000 1.085 157 N HN 0.277 8.665 8.380 0.014 0.000 0.500 158 G N 2.101 110.877 108.800 -0.039 0.000 3.375 158 G HA2 -0.003 nan 3.960 nan 0.000 0.247 158 G HA3 -0.003 nan 3.960 nan 0.000 0.247 158 G C -1.348 173.479 174.900 -0.121 0.000 1.343 158 G CA -0.550 44.508 45.100 -0.070 0.000 1.368 158 G HN 0.242 8.510 8.290 -0.037 0.000 0.549 159 V N -2.910 116.948 119.914 -0.094 0.000 2.607 159 V HA 0.556 nan 4.120 nan 0.000 0.289 159 V C -1.033 175.028 176.094 -0.054 0.000 1.053 159 V CA -1.858 60.370 62.300 -0.120 0.000 0.996 159 V CB 0.624 32.438 31.823 -0.016 0.000 0.995 159 V HN -0.582 7.477 8.190 -0.039 0.107 0.476 160 L N 6.269 127.450 121.223 -0.070 0.000 2.442 160 L HA 0.386 nan 4.340 nan 0.000 0.261 160 L C -1.561 175.309 176.870 0.001 0.000 1.000 160 L CA -0.233 54.594 54.840 -0.020 0.000 0.882 160 L CB 1.843 43.879 42.059 -0.038 0.000 1.207 160 L HN 0.433 8.582 8.230 -0.135 0.000 0.443 161 N N 4.604 123.318 118.700 0.024 0.000 2.466 161 N HA 0.485 nan 4.740 nan 0.000 0.294 161 N C -1.415 174.106 175.510 0.019 0.000 1.129 161 N CA -0.865 52.168 53.050 -0.030 0.000 0.931 161 N CB 2.187 40.578 38.487 -0.161 0.000 1.193 161 N HN 0.205 8.615 8.380 0.050 0.000 0.500 162 S N -0.759 114.937 115.700 -0.007 0.000 2.549 162 S HA 0.346 nan 4.470 nan 0.000 0.280 162 S C -1.974 172.707 174.600 0.136 0.000 1.109 162 S CA -0.899 57.385 58.200 0.140 0.000 0.905 162 S CB 1.429 64.704 63.200 0.126 0.000 1.081 162 S HN 0.161 8.327 8.310 -0.068 0.103 0.477 163 W N 2.453 123.819 121.300 0.110 0.000 2.706 163 W HA 0.538 nan 4.660 nan 0.000 0.346 163 W C -0.385 176.189 176.519 0.093 0.000 1.071 163 W CA -1.148 56.270 57.345 0.122 0.000 1.206 163 W CB 2.764 32.301 29.460 0.128 0.000 1.413 163 W HN 0.125 8.624 8.180 0.531 0.000 0.542 164 T N 3.261 118.028 114.554 0.355 0.000 2.944 164 T HA 0.272 nan 4.350 nan 0.000 0.284 164 T C -0.376 174.415 174.700 0.151 0.000 1.010 164 T CA -0.988 61.219 62.100 0.178 0.000 1.025 164 T CB 0.854 69.770 68.868 0.081 0.000 1.079 164 T HN 0.022 8.509 8.240 0.411 0.000 0.516 165 D N 0.647 121.068 120.400 0.035 0.000 2.354 165 D HA 0.071 nan 4.640 nan 0.000 0.247 165 D C -0.971 175.180 176.300 -0.248 0.000 1.138 165 D CA -0.257 53.718 54.000 -0.042 0.000 0.958 165 D CB 1.116 41.903 40.800 -0.022 0.000 1.144 165 D HN 0.040 8.426 8.370 0.027 0.000 0.458 166 Q N -0.008 119.518 119.800 -0.458 0.000 2.264 166 Q HA -0.240 nan 4.340 nan 0.000 0.296 166 Q C -0.153 175.664 176.000 -0.304 0.000 1.103 166 Q CA 1.044 56.445 55.803 -0.670 0.000 0.967 166 Q CB 0.405 28.852 28.738 -0.485 0.000 1.090 166 Q HN 0.023 8.105 8.270 -0.314 0.000 0.379 167 D N 7.588 127.832 120.400 -0.261 0.000 2.443 167 D HA -0.127 nan 4.640 nan 0.000 0.239 167 D C 0.237 176.479 176.300 -0.095 0.000 1.136 167 D CA 1.098 55.019 54.000 -0.132 0.000 0.879 167 D CB 1.465 42.206 40.800 -0.098 0.000 1.195 167 D HN 0.295 8.463 8.370 -0.336 0.000 0.443 168 S N 5.451 121.116 115.700 -0.058 0.000 2.365 168 S HA -0.331 nan 4.470 nan 0.000 0.221 168 S C 0.879 175.459 174.600 -0.032 0.000 1.037 168 S CA 2.993 61.173 58.200 -0.033 0.000 1.060 168 S CB -0.093 63.099 63.200 -0.015 0.000 0.974 168 S HN 0.351 8.630 8.310 -0.052 0.000 0.427 169 K N -1.642 118.741 120.400 -0.028 0.000 1.965 169 K HA -0.193 nan 4.320 nan 0.000 0.214 169 K C 2.454 179.037 176.600 -0.028 0.000 1.046 169 K CA 2.201 58.474 56.287 -0.023 0.000 0.944 169 K CB -0.161 32.330 32.500 -0.015 0.000 0.726 169 K HN -0.116 8.137 8.250 -0.027 -0.019 0.441 170 D N -2.194 118.189 120.400 -0.028 0.000 2.363 170 D HA -0.052 nan 4.640 nan 0.000 0.220 170 D C 0.481 176.756 176.300 -0.042 0.000 0.994 170 D CA 0.730 54.716 54.000 -0.023 0.000 0.890 170 D CB -0.725 40.075 40.800 0.000 0.000 0.906 170 D HN -0.197 8.353 8.370 -0.026 -0.196 0.530 171 S N -4.595 111.064 115.700 -0.068 0.000 3.270 171 S HA -0.449 nan 4.470 nan 0.000 0.293 171 S C -0.588 173.968 174.600 -0.073 0.000 1.278 171 S CA 1.804 59.942 58.200 -0.103 0.000 1.038 171 S CB -0.956 62.163 63.200 -0.135 0.000 1.218 171 S HN -0.085 8.137 8.310 -0.067 0.048 0.659 172 T N -5.364 109.170 114.554 -0.033 0.000 2.852 172 T HA 0.512 nan 4.350 nan 0.000 0.281 172 T C -1.149 173.484 174.700 -0.112 0.000 0.993 172 T CA -1.514 60.634 62.100 0.080 0.000 0.933 172 T CB 2.365 71.285 68.868 0.087 0.000 1.187 172 T HN -0.578 7.867 8.240 -0.049 -0.235 0.559 173 Y N -1.450 118.697 120.300 -0.255 0.000 2.659 173 Y HA 0.334 nan 4.550 nan 0.000 0.333 173 Y C -1.037 174.549 175.900 -0.523 0.000 1.064 173 Y CA -1.822 56.038 58.100 -0.399 0.000 1.141 173 Y CB 4.354 42.459 38.460 -0.591 0.000 1.316 173 Y HN 0.466 8.714 8.280 0.004 0.034 0.509 174 S N -1.772 113.857 115.700 -0.119 0.000 2.579 174 S HA 0.659 nan 4.470 nan 0.000 0.272 174 S C -2.335 172.343 174.600 0.131 0.000 1.141 174 S CA -0.629 57.594 58.200 0.038 0.000 0.843 174 S CB 3.416 66.647 63.200 0.052 0.000 1.122 174 S HN 0.156 8.492 8.310 0.044 0.000 0.468 175 M N 1.170 120.892 119.600 0.203 0.000 2.470 175 M HA 0.502 nan 4.480 nan 0.000 0.285 175 M C -2.859 173.517 176.300 0.127 0.000 1.213 175 M CA -0.180 55.136 55.300 0.027 0.000 0.901 175 M CB 4.266 36.747 32.600 -0.198 0.000 1.718 175 M HN -0.048 8.418 8.290 0.292 0.000 0.469 176 S N 1.794 117.544 115.700 0.083 0.000 2.774 176 S HA 0.489 nan 4.470 nan 0.000 0.297 176 S C -1.815 172.810 174.600 0.042 0.000 1.143 176 S CA -0.814 57.494 58.200 0.180 0.000 1.090 176 S CB 1.279 64.668 63.200 0.314 0.000 1.019 176 S HN 0.491 8.793 8.310 -0.014 0.000 0.482 177 S N 7.148 122.875 115.700 0.044 0.000 2.442 177 S HA 0.431 nan 4.470 nan 0.000 0.297 177 S C -2.386 172.325 174.600 0.184 0.000 1.131 177 S CA -1.160 57.116 58.200 0.126 0.000 1.092 177 S CB 1.748 65.091 63.200 0.237 0.000 0.998 177 S HN 0.350 8.685 8.310 0.042 0.000 0.478 178 T N 7.525 122.076 114.554 -0.004 0.000 2.921 178 T HA 0.622 nan 4.350 nan 0.000 0.297 178 T C -2.386 172.015 174.700 -0.497 0.000 1.013 178 T CA -1.105 60.866 62.100 -0.214 0.000 0.990 178 T CB 2.396 71.161 68.868 -0.172 0.000 1.023 178 T HN 0.573 8.667 8.240 -0.027 0.129 0.447 179 L N 8.271 128.921 121.223 -0.954 0.000 2.295 179 L HA 0.612 nan 4.340 nan 0.000 0.285 179 L C -2.253 174.295 176.870 -0.536 0.000 1.035 179 L CA -1.099 53.199 54.840 -0.903 0.000 0.806 179 L CB 3.391 44.622 42.059 -1.380 0.000 1.214 179 L HN 0.806 8.352 8.230 -1.140 0.000 0.426 180 T N 9.056 123.404 114.554 -0.343 0.000 2.864 180 T HA 0.540 nan 4.350 nan 0.000 0.310 180 T C -0.818 173.784 174.700 -0.163 0.000 1.040 180 T CA 0.077 62.035 62.100 -0.236 0.000 0.977 180 T CB -0.013 68.750 68.868 -0.175 0.000 0.976 180 T HN 0.114 8.169 8.240 -0.309 0.000 0.459 181 L N 5.933 127.069 121.223 -0.144 0.000 2.299 181 L HA 0.682 nan 4.340 nan 0.000 0.268 181 L C -0.648 176.207 176.870 -0.026 0.000 1.012 181 L CA -1.939 52.871 54.840 -0.051 0.000 0.816 181 L CB 3.556 45.629 42.059 0.023 0.000 1.355 181 L HN 0.845 8.865 8.230 -0.195 0.094 0.457 182 T N -0.748 113.827 114.554 0.034 0.000 2.922 182 T HA 0.202 nan 4.350 nan 0.000 0.285 182 T C 0.179 174.935 174.700 0.094 0.000 1.005 182 T CA 0.062 62.187 62.100 0.042 0.000 1.061 182 T CB 0.685 69.585 68.868 0.052 0.000 1.007 182 T HN 0.283 8.560 8.240 0.061 0.000 0.502 183 K N 3.422 123.869 120.400 0.078 0.000 2.001 183 K HA -0.502 nan 4.320 nan 0.000 0.214 183 K C 1.071 177.784 176.600 0.189 0.000 1.050 183 K CA 4.550 60.920 56.287 0.138 0.000 0.934 183 K CB -0.126 32.430 32.500 0.094 0.000 0.718 183 K HN -0.157 8.119 8.250 0.043 0.000 0.443 184 D N -2.138 118.335 120.400 0.122 0.000 2.127 184 D HA -0.333 nan 4.640 nan 0.000 0.190 184 D C 2.133 178.513 176.300 0.134 0.000 1.000 184 D CA 3.774 57.836 54.000 0.103 0.000 0.839 184 D CB -1.261 39.578 40.800 0.066 0.000 0.955 184 D HN 0.270 8.695 8.370 0.091 0.000 0.446 185 E N -1.721 118.572 120.200 0.155 0.000 2.265 185 E HA -0.263 nan 4.350 nan 0.000 0.196 185 E C 1.123 177.940 176.600 0.361 0.000 0.996 185 E CA 2.158 58.688 56.400 0.217 0.000 0.832 185 E CB 0.089 29.899 29.700 0.183 0.000 0.756 185 E HN -0.235 8.202 8.360 0.128 0.000 0.491 186 Y N -0.202 120.211 120.300 0.189 0.000 2.243 186 Y HA -0.184 nan 4.550 nan 0.000 0.293 186 Y C 1.499 177.580 175.900 0.301 0.000 1.124 186 Y CA 2.626 60.878 58.100 0.254 0.000 1.159 186 Y CB 0.705 39.234 38.460 0.115 0.000 1.008 186 Y HN -0.075 8.264 8.280 0.350 0.150 0.527 187 E N -0.764 119.502 120.200 0.111 0.000 2.153 187 E HA -0.337 nan 4.350 nan 0.000 0.194 187 E C 2.322 178.885 176.600 -0.062 0.000 0.988 187 E CA 2.552 58.928 56.400 -0.039 0.000 0.811 187 E CB -0.045 29.680 29.700 0.040 0.000 0.746 187 E HN 0.197 8.626 8.360 0.242 0.076 0.466 188 R N -1.425 119.048 120.500 -0.045 0.000 3.385 188 R HA -0.080 nan 4.340 nan 0.000 0.236 188 R C -0.982 175.011 176.300 -0.512 0.000 1.663 188 R CA 0.305 56.273 56.100 -0.221 0.000 1.444 188 R CB -1.253 28.910 30.300 -0.230 0.000 1.218 188 R HN -0.483 7.811 8.270 0.041 0.000 0.575 189 H N -2.463 116.531 119.070 -0.126 0.000 2.990 189 H HA 0.139 nan 4.556 nan 0.000 0.336 189 H C -2.131 173.002 175.328 -0.325 0.000 1.306 189 H CA -0.735 55.184 56.048 -0.214 0.000 1.118 189 H CB 3.289 32.918 29.762 -0.222 0.000 1.856 189 H HN -0.441 7.667 8.280 -0.091 0.117 0.538 190 N N -0.592 117.934 118.700 -0.290 0.000 2.804 190 N HA 0.032 nan 4.740 nan 0.000 0.250 190 N C -0.642 174.547 175.510 -0.536 0.000 1.024 190 N CA 0.610 53.459 53.050 -0.337 0.000 0.995 190 N CB 2.225 40.587 38.487 -0.208 0.000 1.690 190 N HN -0.356 8.292 8.380 -0.270 -0.430 0.515 191 S N 0.221 115.602 115.700 -0.532 0.000 2.562 191 S HA 0.291 nan 4.470 nan 0.000 0.275 191 S C -1.215 172.898 174.600 -0.811 0.000 1.281 191 S CA 0.377 58.253 58.200 -0.540 0.000 1.045 191 S CB 0.748 63.770 63.200 -0.297 0.000 0.962 191 S HN -0.291 8.147 8.310 -0.407 -0.373 0.503 192 Y N 4.072 124.149 120.300 -0.373 0.000 2.406 192 Y HA 0.284 nan 4.550 nan 0.000 0.340 192 Y C -1.754 174.115 175.900 -0.051 0.000 0.975 192 Y CA -0.797 57.213 58.100 -0.149 0.000 1.056 192 Y CB 4.400 42.804 38.460 -0.094 0.000 1.210 192 Y HN 0.307 8.291 8.280 -0.494 0.000 0.448 193 T N 4.739 119.370 114.554 0.129 0.000 2.881 193 T HA 0.532 nan 4.350 nan 0.000 0.290 193 T C -2.656 171.892 174.700 -0.254 0.000 1.000 193 T CA -0.276 61.801 62.100 -0.038 0.000 0.978 193 T CB 2.716 71.547 68.868 -0.060 0.000 0.997 193 T HN 0.915 9.277 8.240 0.203 0.000 0.443 194 c N 7.306 125.651 118.600 -0.425 0.000 2.251 194 c HA 0.594 nan 4.570 nan 0.000 0.323 194 c C -1.984 171.866 174.090 -0.401 0.000 1.241 194 c CA -2.458 53.426 56.329 -0.741 0.000 1.601 194 c CB 0.514 42.543 42.510 -0.802 0.000 2.251 194 c HN 0.649 8.714 8.230 -0.274 0.000 0.488 195 E N 8.913 128.910 120.200 -0.339 0.000 2.145 195 E HA 0.653 nan 4.350 nan 0.000 0.270 195 E C -2.378 174.112 176.600 -0.183 0.000 0.906 195 E CA -1.697 54.582 56.400 -0.201 0.000 0.761 195 E CB 3.349 32.969 29.700 -0.134 0.000 1.116 195 E HN 0.629 8.749 8.360 -0.399 0.000 0.408 196 A N 7.101 129.826 122.820 -0.158 0.000 2.318 196 A HA 0.793 nan 4.320 nan 0.000 0.324 196 A C -2.044 175.482 177.584 -0.096 0.000 1.170 196 A CA -1.621 50.325 52.037 -0.152 0.000 0.810 196 A CB 2.637 21.517 19.000 -0.199 0.000 1.198 196 A HN 0.958 9.022 8.150 -0.144 0.000 0.484 197 T N 6.124 120.636 114.554 -0.070 0.000 2.797 197 T HA 0.583 nan 4.350 nan 0.000 0.279 197 T C -2.030 172.696 174.700 0.043 0.000 0.991 197 T CA -0.345 61.745 62.100 -0.017 0.000 0.979 197 T CB 1.222 70.085 68.868 -0.009 0.000 0.943 197 T HN 0.444 8.633 8.240 -0.085 0.000 0.444 198 H N 5.634 124.654 119.070 -0.084 0.000 3.129 198 H HA 0.201 nan 4.556 nan 0.000 0.342 198 H C -0.457 174.848 175.328 -0.039 0.000 1.092 198 H CA -0.502 55.497 56.048 -0.081 0.000 1.310 198 H CB 3.027 32.700 29.762 -0.147 0.000 1.932 198 H HN 0.471 8.783 8.280 0.053 0.000 0.507 199 K N 7.048 127.240 120.400 -0.346 0.000 2.148 199 K HA -0.437 nan 4.320 nan 0.000 0.213 199 K C 0.842 177.279 176.600 -0.272 0.000 1.050 199 K CA 3.197 59.303 56.287 -0.303 0.000 0.932 199 K CB -0.071 32.251 32.500 -0.296 0.000 0.717 199 K HN 0.763 8.880 8.250 -0.221 0.000 0.462 200 T N -5.571 108.739 114.554 -0.406 0.000 2.759 200 T HA -0.191 nan 4.350 nan 0.000 0.269 200 T C 1.100 175.762 174.700 -0.064 0.000 1.042 200 T CA 1.437 63.442 62.100 -0.158 0.000 1.140 200 T CB 0.064 68.905 68.868 -0.045 0.000 0.864 200 T HN -0.003 7.696 8.240 -0.851 0.030 0.455 201 S N 1.049 116.718 115.700 -0.053 0.000 2.542 201 S HA 0.336 nan 4.470 nan 0.000 0.293 201 S C 0.623 175.207 174.600 -0.026 0.000 1.089 201 S CA -1.314 56.873 58.200 -0.023 0.000 0.961 201 S CB 1.860 65.058 63.200 -0.003 0.000 1.062 201 S HN -0.094 8.150 8.310 -0.072 0.023 0.483 202 T N 0.772 115.314 114.554 -0.020 0.000 2.809 202 T HA 0.131 nan 4.350 nan 0.000 0.260 202 T C 0.846 175.537 174.700 -0.015 0.000 1.039 202 T CA 0.999 63.088 62.100 -0.018 0.000 1.141 202 T CB 0.152 69.011 68.868 -0.014 0.000 0.869 202 T HN 0.379 8.609 8.240 -0.016 0.000 0.437 203 S N 3.506 119.197 115.700 -0.014 0.000 2.489 203 S HA 0.383 nan 4.470 nan 0.000 0.277 203 S C -2.402 172.186 174.600 -0.019 0.000 1.230 203 S CA -1.670 56.521 58.200 -0.016 0.000 1.053 203 S CB 0.083 63.274 63.200 -0.014 0.000 0.955 203 S HN -0.263 8.039 8.310 -0.013 0.000 0.488 204 P HA -0.170 nan 4.420 nan 0.000 0.260 204 P C -1.360 175.915 177.300 -0.041 0.000 1.172 204 P CA 0.363 63.443 63.100 -0.034 0.000 0.760 204 P CB 0.299 31.976 31.700 -0.039 0.000 0.773 205 I N 7.128 127.670 120.570 -0.047 0.000 2.452 205 I HA -0.019 nan 4.170 nan 0.000 0.287 205 I C -1.824 174.248 176.117 -0.076 0.000 1.079 205 I CA 0.344 61.613 61.300 -0.052 0.000 1.387 205 I CB 1.078 39.051 38.000 -0.046 0.000 1.404 205 I HN 0.161 8.344 8.210 -0.046 0.000 0.522 206 V N 8.996 128.870 119.914 -0.067 0.000 2.656 206 V HA 0.464 nan 4.120 nan 0.000 0.307 206 V C -1.170 174.881 176.094 -0.071 0.000 1.051 206 V CA -1.470 60.780 62.300 -0.082 0.000 0.893 206 V CB 2.454 34.236 31.823 -0.068 0.000 0.999 206 V HN 0.114 8.273 8.190 -0.051 0.000 0.426 207 K N 5.980 126.327 120.400 -0.089 0.000 2.471 207 K HA 0.455 nan 4.320 nan 0.000 0.252 207 K C -2.331 174.245 176.600 -0.040 0.000 0.938 207 K CA -1.125 55.125 56.287 -0.061 0.000 0.796 207 K CB 3.654 36.108 32.500 -0.076 0.000 1.161 207 K HN 0.293 8.467 8.250 -0.126 0.000 0.425 208 S N 3.009 118.717 115.700 0.013 0.000 2.632 208 S HA 0.881 nan 4.470 nan 0.000 0.289 208 S C -1.719 172.986 174.600 0.176 0.000 1.115 208 S CA -1.549 56.691 58.200 0.066 0.000 0.889 208 S CB 1.974 65.172 63.200 -0.003 0.000 1.116 208 S HN -0.178 8.139 8.310 0.012 0.000 0.486 209 F N 1.082 121.065 119.950 0.055 0.000 2.619 209 F HA 0.402 nan 4.527 nan 0.000 0.308 209 F C -3.150 172.717 175.800 0.112 0.000 1.097 209 F CA -1.349 56.696 58.000 0.075 0.000 0.953 209 F CB 3.327 42.381 39.000 0.090 0.000 1.287 209 F HN 0.755 9.118 8.300 0.105 0.000 0.446 210 N N 2.352 121.049 118.700 -0.005 0.000 2.392 210 N HA 0.488 nan 4.740 nan 0.000 0.283 210 N C 0.873 176.410 175.510 0.045 0.000 1.003 210 N CA -0.223 52.740 53.050 -0.145 0.000 0.892 210 N CB 2.950 41.392 38.487 -0.075 0.000 1.193 210 N HN 0.402 8.901 8.380 0.198 0.000 0.487 211 R N 4.114 124.598 120.500 -0.027 0.000 2.357 211 R HA -0.214 nan 4.340 nan 0.000 0.202 211 R C 0.668 177.032 176.300 0.106 0.000 1.047 211 R CA 1.860 58.070 56.100 0.184 0.000 1.034 211 R CB -0.786 29.576 30.300 0.102 0.000 0.875 211 R HN 0.571 8.706 8.270 -0.227 0.000 0.473 212 N N -1.526 117.200 118.700 0.043 0.000 2.635 212 N HA -0.139 nan 4.740 nan 0.000 0.191 212 N C 0.213 175.757 175.510 0.056 0.000 1.155 212 N CA 2.046 55.113 53.050 0.030 0.000 0.927 212 N CB 0.259 38.745 38.487 -0.001 0.000 0.976 212 N HN -0.123 8.270 8.380 0.011 -0.006 0.448 213 E N -3.399 116.857 120.200 0.094 0.000 2.520 213 E HA 0.138 nan 4.350 nan 0.000 0.201 213 E C -0.380 176.283 176.600 0.106 0.000 0.894 213 E CA 0.526 56.979 56.400 0.087 0.000 1.161 213 E CB 0.730 30.480 29.700 0.082 0.000 1.137 213 E HN -0.134 8.225 8.360 0.132 0.080 0.510 214 C N 0.000 119.392 119.300 0.153 0.000 2.653 214 C HA 0.000 nan 4.460 nan 0.000 0.325 214 C CA 0.000 59.111 59.018 0.155 0.000 1.963 214 C CB 0.000 27.807 27.740 0.111 0.000 2.134 214 C HN 0.000 8.349 8.230 0.198 0.000 0.568