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 3brn_1_A DATA FIRST_RESID 5 DATA SEQUENCE AQcDFGGPFQ AYKSVNGPGN GGYYLRKTTK PGTPEcAYVL VPQNTLSEGQ DATA SEQUENCE STSFTYGKLQ NGQMIQLTAT VTVNGDKIEV TGAGQDLSGT TTVLFSDYRS DATA SEQUENCE cDVMRGPDGN YELWVHSSAI NLQSYGccDT KFAQVAGGRP IHHTWQTYcP DATA SEQUENCE PLP 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.564 177.584 -0.034 0.000 1.274 5 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 5 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 6 Q N 0.431 120.198 119.800 -0.055 0.000 2.349 6 Q HA 0.257 4.596 4.340 -0.002 0.000 0.287 6 Q C -0.201 175.719 176.000 -0.134 0.000 1.044 6 Q CA 0.302 56.042 55.803 -0.104 0.000 0.918 6 Q CB 0.431 29.105 28.738 -0.106 0.000 1.242 6 Q HN 0.747 nan 8.270 nan 0.000 0.405 7 c N 1.746 120.187 118.600 -0.266 0.000 2.459 7 c HA 0.218 4.787 4.570 -0.002 0.000 0.374 7 c C 0.385 174.201 174.090 -0.457 0.000 1.241 7 c CA -0.622 55.488 56.329 -0.365 0.000 2.352 7 c CB 0.521 42.604 42.510 -0.712 0.000 2.490 7 c HN 0.694 nan 8.230 nan 0.000 0.583 8 D N 0.823 121.130 120.400 -0.155 0.000 2.464 8 D HA 0.335 4.974 4.640 -0.002 0.000 0.243 8 D C -0.325 176.175 176.300 0.333 0.000 1.104 8 D CA -0.329 53.660 54.000 -0.018 0.000 0.883 8 D CB 0.374 41.210 40.800 0.061 0.000 1.050 8 D HN 0.383 nan 8.370 nan 0.000 0.524 9 F N 1.037 121.114 119.950 0.212 0.000 2.660 9 F HA 0.295 4.821 4.527 -0.002 0.000 0.302 9 F C 1.601 177.591 175.800 0.317 0.000 1.103 9 F CA -0.776 57.427 58.000 0.339 0.000 1.340 9 F CB -0.011 39.052 39.000 0.105 0.000 1.048 9 F HN 0.209 nan 8.300 nan 0.000 0.551 10 G N 0.036 109.019 108.800 0.305 0.000 2.390 10 G HA2 0.462 4.421 3.960 -0.002 0.000 0.270 10 G HA3 0.462 4.421 3.960 -0.002 0.000 0.270 10 G C 0.556 175.392 174.900 -0.107 0.000 1.211 10 G CA 0.028 45.202 45.100 0.124 0.000 0.842 10 G HN 0.358 nan 8.290 nan 0.000 0.519 11 G N 1.780 110.451 108.800 -0.215 0.000 3.022 11 G HA2 0.670 4.629 3.960 -0.002 0.000 0.157 11 G HA3 0.670 4.629 3.960 -0.002 0.000 0.157 11 G C -1.402 173.301 174.900 -0.329 0.000 1.468 11 G CA -0.523 44.188 45.100 -0.649 0.000 1.058 11 G HN 0.696 nan 8.290 nan 0.000 0.581 12 P HA 0.452 nan 4.420 nan 0.000 0.275 12 P C -1.566 175.511 177.300 -0.372 0.000 1.266 12 P CA -0.289 62.691 63.100 -0.200 0.000 0.793 12 P CB 0.747 32.423 31.700 -0.040 0.000 1.074 13 F N -0.749 119.234 119.950 0.056 0.000 2.444 13 F HA 0.314 4.840 4.527 -0.002 0.000 0.342 13 F C 0.742 176.583 175.800 0.068 0.000 1.121 13 F CA -0.476 57.567 58.000 0.071 0.000 0.997 13 F CB 1.780 40.790 39.000 0.016 0.000 1.130 13 F HN 0.115 nan 8.300 nan 0.000 0.454 14 Q N 2.349 122.294 119.800 0.242 0.000 2.368 14 Q HA 0.473 4.812 4.340 -0.002 0.000 0.256 14 Q C 0.816 176.752 176.000 -0.107 0.000 0.980 14 Q CA -0.466 55.337 55.803 -0.001 0.000 0.887 14 Q CB 1.850 30.461 28.738 -0.211 0.000 1.221 14 Q HN 0.909 nan 8.270 nan 0.000 0.458 15 A N 3.231 126.037 122.820 -0.024 0.000 1.892 15 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 15 A C 1.778 179.294 177.584 -0.112 0.000 1.188 15 A CA 2.097 54.096 52.037 -0.064 0.000 0.631 15 A CB -0.856 18.125 19.000 -0.033 0.000 0.822 15 A HN 0.942 nan 8.150 nan 0.000 0.447 16 Y N -0.280 119.936 120.300 -0.139 0.000 2.224 16 Y HA -0.104 4.446 4.550 -0.001 0.000 0.289 16 Y C 1.964 177.740 175.900 -0.208 0.000 1.146 16 Y CA 1.741 59.748 58.100 -0.156 0.000 1.182 16 Y CB -0.559 37.826 38.460 -0.126 0.000 0.983 16 Y HN 0.197 nan 8.280 nan 0.000 0.524 17 K N 0.427 120.209 120.400 -1.031 0.000 2.097 17 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 17 K C 2.598 178.860 176.600 -0.562 0.000 1.050 17 K CA 1.281 56.966 56.287 -1.004 0.000 0.938 17 K CB -0.318 31.154 32.500 -1.714 0.000 0.718 17 K HN 0.373 nan 8.250 nan 0.000 0.442 18 S N 0.416 115.907 115.700 -0.347 0.000 2.356 18 S HA -0.122 4.347 4.470 -0.002 0.000 0.223 18 S C 1.976 176.430 174.600 -0.244 0.000 1.032 18 S CA 1.274 59.389 58.200 -0.141 0.000 1.005 18 S CB -0.193 62.933 63.200 -0.124 0.000 0.867 18 S HN 0.078 nan 8.310 nan 0.000 0.449 19 V N 2.810 122.575 119.914 -0.248 0.000 2.427 19 V HA -0.094 4.025 4.120 -0.002 0.000 0.248 19 V C 2.330 178.352 176.094 -0.119 0.000 1.051 19 V CA 1.772 63.924 62.300 -0.246 0.000 1.048 19 V CB -0.847 30.837 31.823 -0.231 0.000 0.666 19 V HN 0.497 nan 8.190 nan 0.000 0.456 20 N N 0.049 118.699 118.700 -0.083 0.000 2.216 20 N HA 0.025 4.764 4.740 -0.002 0.000 0.183 20 N C 1.460 176.997 175.510 0.045 0.000 1.017 20 N CA 1.151 54.194 53.050 -0.012 0.000 0.861 20 N CB -0.372 38.100 38.487 -0.024 0.000 0.986 20 N HN 0.538 nan 8.380 nan 0.000 0.428 21 G N 1.435 110.254 108.800 0.032 0.000 2.596 21 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.295 21 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.295 21 G C -1.658 173.269 174.900 0.045 0.000 1.240 21 G CA 0.503 45.691 45.100 0.147 0.000 0.985 21 G HN 0.260 nan 8.290 nan 0.000 0.555 22 P HA 0.114 nan 4.420 nan 0.000 0.234 22 P C 1.209 178.480 177.300 -0.047 0.000 1.167 22 P CA 2.276 65.305 63.100 -0.119 0.000 0.763 22 P CB -0.155 31.323 31.700 -0.370 0.000 0.835 23 G N 0.560 109.364 108.800 0.006 0.000 2.131 23 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.223 23 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.223 23 G C -0.199 174.732 174.900 0.052 0.000 0.990 23 G CA -0.006 45.112 45.100 0.030 0.000 0.671 23 G HN 0.725 nan 8.290 nan 0.000 0.521 24 N N -2.256 116.498 118.700 0.091 0.000 3.185 24 N HA 0.703 5.442 4.740 -0.002 0.000 0.238 24 N C 0.843 176.496 175.510 0.238 0.000 1.451 24 N CA 0.665 53.788 53.050 0.122 0.000 0.888 24 N CB 0.811 39.350 38.487 0.087 0.000 1.413 24 N HN 1.757 nan 8.380 nan 0.000 0.511 25 G N -0.671 108.210 108.800 0.136 0.000 2.550 25 G HA2 0.330 4.289 3.960 -0.002 0.000 0.277 25 G HA3 0.330 4.289 3.960 -0.002 0.000 0.277 25 G C 0.128 175.021 174.900 -0.013 0.000 1.190 25 G CA 0.558 45.669 45.100 0.019 0.000 0.971 25 G HN 1.919 nan 8.290 nan 0.000 0.559 26 G N -2.967 105.670 108.800 -0.271 0.000 2.548 26 G HA2 0.672 4.631 3.960 -0.002 0.000 0.301 26 G HA3 0.672 4.631 3.960 -0.002 0.000 0.301 26 G C -1.981 172.719 174.900 -0.333 0.000 1.349 26 G CA -0.266 44.776 45.100 -0.096 0.000 0.792 26 G HN 1.083 nan 8.290 nan 0.000 0.481 27 Y N -0.525 119.758 120.300 -0.028 0.000 2.391 27 Y HA 0.574 5.123 4.550 -0.002 0.000 0.341 27 Y C -0.658 175.369 175.900 0.213 0.000 0.965 27 Y CA -0.622 57.537 58.100 0.099 0.000 1.067 27 Y CB 2.238 40.825 38.460 0.212 0.000 1.199 27 Y HN 0.496 nan 8.280 nan 0.000 0.450 28 Y N 2.743 123.203 120.300 0.268 0.000 2.301 28 Y HA 0.306 4.856 4.550 -0.001 0.000 0.325 28 Y C -0.124 175.793 175.900 0.028 0.000 1.203 28 Y CA -0.813 57.396 58.100 0.182 0.000 1.255 28 Y CB 0.979 39.396 38.460 -0.072 0.000 1.232 28 Y HN 0.432 nan 8.280 nan 0.000 0.501 29 L N 4.161 125.298 121.223 -0.144 0.000 2.363 29 L HA 0.273 4.612 4.340 -0.002 0.000 0.286 29 L C 0.963 177.624 176.870 -0.349 0.000 1.106 29 L CA -0.010 54.314 54.840 -0.861 0.000 0.859 29 L CB 0.247 41.656 42.059 -1.083 0.000 1.223 29 L HN 0.669 nan 8.230 nan 0.000 0.446 30 R N 4.099 124.381 120.500 -0.362 0.000 2.066 30 R HA 0.205 4.544 4.340 -0.002 0.000 0.224 30 R C -0.183 175.987 176.300 -0.217 0.000 1.122 30 R CA 1.450 57.417 56.100 -0.222 0.000 0.974 30 R CB 0.256 30.317 30.300 -0.399 0.000 0.871 30 R HN 0.640 nan 8.270 nan 0.000 0.435 31 K N -1.224 118.920 120.400 -0.426 0.000 2.477 31 K HA 0.384 4.703 4.320 -0.002 0.000 0.255 31 K C -1.341 175.033 176.600 -0.377 0.000 0.952 31 K CA -0.726 55.286 56.287 -0.457 0.000 0.826 31 K CB 2.328 34.380 32.500 -0.746 0.000 1.331 31 K HN 0.019 nan 8.250 nan 0.000 0.437 32 T N -0.742 113.756 114.554 -0.092 0.000 2.894 32 T HA 0.201 4.550 4.350 -0.002 0.000 0.309 32 T C 0.389 175.265 174.700 0.293 0.000 1.208 32 T CA -0.482 61.679 62.100 0.102 0.000 1.016 32 T CB 1.446 70.306 68.868 -0.014 0.000 1.192 32 T HN 0.705 nan 8.240 nan 0.000 0.491 33 T N 0.190 114.928 114.554 0.306 0.000 3.129 33 T HA 0.261 4.610 4.350 -0.002 0.000 0.251 33 T C 0.595 175.397 174.700 0.169 0.000 1.117 33 T CA 0.054 62.322 62.100 0.281 0.000 1.034 33 T CB -0.154 68.840 68.868 0.210 0.000 0.968 33 T HN 0.520 nan 8.240 nan 0.000 0.526 34 K N 3.094 123.521 120.400 0.044 0.000 2.227 34 K HA 0.393 4.712 4.320 -0.002 0.000 0.280 34 K C -2.745 173.637 176.600 -0.363 0.000 1.041 34 K CA -2.365 53.864 56.287 -0.097 0.000 0.905 34 K CB 1.127 33.588 32.500 -0.065 0.000 1.068 34 K HN 0.049 nan 8.250 nan 0.000 0.470 35 P HA 0.173 nan 4.420 nan 0.000 0.279 35 P C 0.124 177.255 177.300 -0.281 0.000 1.252 35 P CA 0.195 62.869 63.100 -0.711 0.000 0.811 35 P CB 1.100 32.556 31.700 -0.407 0.000 1.035 36 G N 0.265 108.952 108.800 -0.189 0.000 2.143 36 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.249 36 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.249 36 G C 0.255 175.130 174.900 -0.042 0.000 0.981 36 G CA 0.324 45.381 45.100 -0.072 0.000 0.665 36 G HN 0.915 nan 8.290 nan 0.000 0.528 37 T N -0.171 114.350 114.554 -0.054 0.000 2.907 37 T HA 0.581 4.930 4.350 -0.002 0.000 0.298 37 T C -1.727 172.988 174.700 0.025 0.000 1.017 37 T CA -1.140 60.951 62.100 -0.014 0.000 1.118 37 T CB 1.563 70.413 68.868 -0.030 0.000 0.948 37 T HN 0.117 nan 8.240 nan 0.000 0.531 38 P HA 0.138 nan 4.420 nan 0.000 0.265 38 P C 0.106 177.462 177.300 0.095 0.000 1.193 38 P CA -0.288 62.858 63.100 0.076 0.000 0.765 38 P CB 0.180 31.936 31.700 0.093 0.000 0.823 39 E N 1.671 121.936 120.200 0.110 0.000 2.442 39 E HA 0.013 4.362 4.350 -0.002 0.000 0.262 39 E C -0.285 176.408 176.600 0.155 0.000 1.004 39 E CA -0.647 55.828 56.400 0.126 0.000 0.928 39 E CB -0.316 29.489 29.700 0.175 0.000 0.937 39 E HN 0.513 nan 8.360 nan 0.000 0.446 40 c N 1.867 120.559 118.600 0.154 0.000 4.432 40 c HA -0.126 4.443 4.570 -0.002 0.000 0.294 40 c C 0.944 175.286 174.090 0.420 0.000 1.398 40 c CA 0.228 56.732 56.329 0.291 0.000 1.988 40 c CB -2.979 39.675 42.510 0.240 0.000 1.251 40 c HN 0.905 nan 8.230 nan 0.000 0.791 41 A N 0.352 123.351 122.820 0.299 0.000 2.511 41 A HA 0.556 4.875 4.320 -0.002 0.000 0.242 41 A C -0.276 177.544 177.584 0.393 0.000 1.069 41 A CA 0.958 53.160 52.037 0.275 0.000 0.763 41 A CB 0.214 19.298 19.000 0.141 0.000 1.001 41 A HN 1.833 nan 8.150 nan 0.000 0.498 42 Y N -0.405 120.072 120.300 0.294 0.000 2.638 42 Y HA 0.638 5.187 4.550 -0.002 0.000 0.335 42 Y C -0.747 175.368 175.900 0.358 0.000 1.155 42 Y CA -1.267 57.008 58.100 0.291 0.000 1.046 42 Y CB 0.869 39.294 38.460 -0.059 0.000 1.303 42 Y HN 0.988 nan 8.280 nan 0.000 0.460 43 V N 0.612 120.741 119.914 0.359 0.000 2.914 43 V HA 0.721 4.840 4.120 -0.002 0.000 0.314 43 V C -1.056 175.267 176.094 0.383 0.000 1.084 43 V CA -1.221 61.237 62.300 0.262 0.000 0.963 43 V CB 1.791 33.690 31.823 0.126 0.000 1.025 43 V HN 0.945 nan 8.190 nan 0.000 0.432 44 L N 3.413 124.852 121.223 0.360 0.000 2.322 44 L HA 0.613 4.952 4.340 -0.002 0.000 0.279 44 L C 0.319 177.332 176.870 0.240 0.000 1.036 44 L CA -1.111 53.900 54.840 0.285 0.000 0.807 44 L CB 1.900 44.110 42.059 0.252 0.000 1.226 44 L HN 0.865 nan 8.230 nan 0.000 0.433 45 V N 1.191 121.228 119.914 0.205 0.000 2.763 45 V HA 0.183 4.302 4.120 -0.002 0.000 0.306 45 V C -2.170 174.006 176.094 0.137 0.000 1.059 45 V CA -1.247 61.149 62.300 0.160 0.000 1.138 45 V CB -0.236 31.695 31.823 0.181 0.000 0.940 45 V HN 0.584 nan 8.190 nan 0.000 0.489 46 P HA 0.112 nan 4.420 nan 0.000 0.269 46 P C 0.458 177.812 177.300 0.091 0.000 1.217 46 P CA 0.028 63.200 63.100 0.121 0.000 0.783 46 P CB 0.401 32.153 31.700 0.087 0.000 0.898 47 Q N 0.880 120.730 119.800 0.083 0.000 2.291 47 Q HA -0.108 4.231 4.340 -0.002 0.000 0.205 47 Q C 0.077 176.106 176.000 0.048 0.000 0.970 47 Q CA 0.951 56.792 55.803 0.062 0.000 0.876 47 Q CB -0.041 28.729 28.738 0.052 0.000 0.935 47 Q HN 0.514 nan 8.270 nan 0.000 0.455 48 N N -1.211 117.517 118.700 0.045 0.000 2.240 48 N HA 0.167 4.906 4.740 -0.002 0.000 0.302 48 N C -1.261 174.268 175.510 0.031 0.000 1.106 48 N CA -0.548 52.521 53.050 0.032 0.000 0.778 48 N CB 1.213 39.714 38.487 0.024 0.000 1.431 48 N HN -0.259 nan 8.380 nan 0.000 0.479 49 T N 1.419 115.988 114.554 0.025 0.000 2.871 49 T HA 0.095 4.444 4.350 -0.002 0.000 0.296 49 T C 0.558 175.269 174.700 0.018 0.000 0.998 49 T CA 0.001 62.117 62.100 0.028 0.000 1.162 49 T CB -0.077 68.807 68.868 0.026 0.000 0.947 49 T HN 0.256 nan 8.240 nan 0.000 0.536 50 L N 3.590 124.834 121.223 0.035 0.000 2.350 50 L HA 0.417 4.756 4.340 -0.002 0.000 0.275 50 L C 0.868 177.729 176.870 -0.015 0.000 1.099 50 L CA -0.379 54.470 54.840 0.015 0.000 0.808 50 L CB 1.067 43.151 42.059 0.041 0.000 1.149 50 L HN 0.781 nan 8.230 nan 0.000 0.442 51 S N 0.818 116.405 115.700 -0.188 0.000 2.715 51 S HA 0.425 4.894 4.470 -0.002 0.000 0.307 51 S C -0.617 173.623 174.600 -0.600 0.000 1.119 51 S CA -1.002 56.877 58.200 -0.535 0.000 0.937 51 S CB 1.768 64.760 63.200 -0.347 0.000 1.150 51 S HN 0.513 nan 8.310 nan 0.000 0.521 52 E N 0.069 119.767 120.200 -0.836 0.000 2.452 52 E HA 0.393 4.742 4.350 -0.002 0.000 0.261 52 E C 1.377 177.853 176.600 -0.207 0.000 0.987 52 E CA 1.518 57.652 56.400 -0.443 0.000 0.926 52 E CB -0.331 29.172 29.700 -0.328 0.000 0.934 52 E HN 1.336 nan 8.360 nan 0.000 0.452 53 G N 3.265 112.000 108.800 -0.109 0.000 2.184 53 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.264 53 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.264 53 G C 0.133 174.996 174.900 -0.062 0.000 0.975 53 G CA 0.533 45.591 45.100 -0.070 0.000 0.642 53 G HN 0.560 nan 8.290 nan 0.000 0.536 54 Q N 0.238 119.993 119.800 -0.075 0.000 2.260 54 Q HA 0.636 4.976 4.340 -0.002 0.000 0.238 54 Q C -0.140 175.840 176.000 -0.033 0.000 0.948 54 Q CA -0.035 55.735 55.803 -0.055 0.000 0.895 54 Q CB 1.315 30.014 28.738 -0.065 0.000 1.218 54 Q HN 0.253 nan 8.270 nan 0.000 0.470 55 S N 0.153 115.842 115.700 -0.018 0.000 2.578 55 S HA 0.696 5.165 4.470 -0.002 0.000 0.301 55 S C -0.570 174.039 174.600 0.016 0.000 1.091 55 S CA -0.528 57.673 58.200 0.001 0.000 1.032 55 S CB 1.951 65.155 63.200 0.006 0.000 1.064 55 S HN 0.584 nan 8.310 nan 0.000 0.508 56 T N 0.776 115.357 114.554 0.045 0.000 2.786 56 T HA 0.433 4.782 4.350 -0.002 0.000 0.316 56 T C -1.127 173.652 174.700 0.132 0.000 1.503 56 T CA -0.488 61.652 62.100 0.066 0.000 1.019 56 T CB 1.145 70.046 68.868 0.055 0.000 1.415 56 T HN 0.474 nan 8.240 nan 0.000 0.496 57 S N 1.669 117.441 115.700 0.120 0.000 2.601 57 S HA 0.789 5.258 4.470 -0.002 0.000 0.271 57 S C -0.826 173.919 174.600 0.241 0.000 1.305 57 S CA -0.477 57.805 58.200 0.136 0.000 1.022 57 S CB 0.109 63.340 63.200 0.052 0.000 0.940 57 S HN 0.575 nan 8.310 nan 0.000 0.525 58 F N -1.359 118.613 119.950 0.036 0.000 2.631 58 F HA 0.661 5.187 4.527 -0.002 0.000 0.308 58 F C -0.650 175.203 175.800 0.088 0.000 1.097 58 F CA -0.962 57.066 58.000 0.047 0.000 0.952 58 F CB 0.554 39.567 39.000 0.022 0.000 1.307 58 F HN 0.325 nan 8.300 nan 0.000 0.450 59 T N 2.771 117.340 114.554 0.026 0.000 2.882 59 T HA 0.569 4.918 4.350 -0.002 0.000 0.287 59 T C -1.275 173.431 174.700 0.009 0.000 0.992 59 T CA -0.220 61.835 62.100 -0.075 0.000 1.076 59 T CB 0.829 69.712 68.868 0.025 0.000 0.961 59 T HN 0.725 nan 8.240 nan 0.000 0.490 60 Y N -0.358 119.758 120.300 -0.308 0.000 2.615 60 Y HA 0.874 5.422 4.550 -0.002 0.000 0.341 60 Y C -0.169 175.401 175.900 -0.551 0.000 1.089 60 Y CA -1.104 56.741 58.100 -0.425 0.000 1.049 60 Y CB 1.225 39.566 38.460 -0.198 0.000 1.296 60 Y HN 0.913 nan 8.280 nan 0.000 0.470 61 G N 1.005 109.303 108.800 -0.837 0.000 2.494 61 G HA2 0.606 4.565 3.960 -0.002 0.000 0.308 61 G HA3 0.606 4.565 3.960 -0.002 0.000 0.308 61 G C -2.008 172.817 174.900 -0.125 0.000 1.263 61 G CA -0.746 44.051 45.100 -0.504 0.000 0.840 61 G HN 1.153 nan 8.290 nan 0.000 0.479 62 K N -1.736 118.789 120.400 0.207 0.000 2.772 62 K HA 0.575 4.894 4.320 -0.002 0.000 0.292 62 K C -1.846 174.904 176.600 0.251 0.000 1.049 62 K CA -0.980 55.471 56.287 0.273 0.000 0.846 62 K CB 1.295 33.895 32.500 0.167 0.000 1.514 62 K HN 0.914 nan 8.250 nan 0.000 0.373 63 L N 1.377 122.734 121.223 0.223 0.000 2.380 63 L HA 0.351 4.690 4.340 -0.002 0.000 0.273 63 L C -0.825 176.122 176.870 0.130 0.000 1.138 63 L CA 1.011 55.958 54.840 0.178 0.000 0.832 63 L CB 0.625 42.800 42.059 0.194 0.000 1.124 63 L HN 0.722 nan 8.230 nan 0.000 0.454 64 Q N 4.117 123.978 119.800 0.102 0.000 2.331 64 Q HA 0.266 4.605 4.340 -0.002 0.000 0.249 64 Q C -0.782 175.252 176.000 0.055 0.000 0.913 64 Q CA -0.563 55.282 55.803 0.070 0.000 0.874 64 Q CB 0.993 29.767 28.738 0.058 0.000 1.384 64 Q HN 0.813 nan 8.270 nan 0.000 0.427 65 N N 2.185 120.911 118.700 0.043 0.000 2.740 65 N HA -0.249 4.490 4.740 -0.002 0.000 0.248 65 N C 0.504 176.033 175.510 0.033 0.000 1.062 65 N CA 1.639 54.706 53.050 0.030 0.000 0.704 65 N CB -1.121 37.380 38.487 0.023 0.000 0.968 65 N HN 1.112 nan 8.380 nan 0.000 0.547 66 G N -1.231 107.596 108.800 0.045 0.000 2.205 66 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.261 66 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.261 66 G C -0.122 174.813 174.900 0.057 0.000 0.980 66 G CA 0.762 45.891 45.100 0.048 0.000 0.632 66 G HN 0.545 nan 8.290 nan 0.000 0.533 67 Q N -0.324 119.511 119.800 0.059 0.000 2.377 67 Q HA 0.663 5.002 4.340 -0.002 0.000 0.271 67 Q C -0.136 175.913 176.000 0.081 0.000 1.077 67 Q CA -1.139 54.700 55.803 0.058 0.000 0.820 67 Q CB 1.386 30.149 28.738 0.041 0.000 1.347 67 Q HN 0.155 nan 8.270 nan 0.000 0.444 68 M N 3.192 122.840 119.600 0.080 0.000 2.156 68 M HA 0.261 4.740 4.480 -0.002 0.000 0.345 68 M C -0.073 176.308 176.300 0.135 0.000 1.398 68 M CA -0.100 55.276 55.300 0.128 0.000 1.148 68 M CB -0.824 31.794 32.600 0.030 0.000 1.663 68 M HN 0.581 nan 8.290 nan 0.000 0.464 69 I N 1.709 122.362 120.570 0.138 0.000 2.581 69 I HA 0.321 4.490 4.170 -0.002 0.000 0.288 69 I C -0.347 175.800 176.117 0.050 0.000 1.047 69 I CA -0.547 60.791 61.300 0.064 0.000 1.374 69 I CB 0.703 38.711 38.000 0.013 0.000 1.423 69 I HN 0.561 nan 8.210 nan 0.000 0.549 70 Q N 6.065 125.851 119.800 -0.023 0.000 2.322 70 Q HA 0.705 5.044 4.340 -0.002 0.000 0.265 70 Q C -1.194 174.654 176.000 -0.252 0.000 0.985 70 Q CA -0.646 55.097 55.803 -0.099 0.000 0.849 70 Q CB 2.677 31.404 28.738 -0.018 0.000 1.274 70 Q HN 0.630 nan 8.270 nan 0.000 0.449 71 L N 0.976 121.888 121.223 -0.518 0.000 2.309 71 L HA 0.706 5.045 4.340 -0.002 0.000 0.261 71 L C -0.086 176.438 176.870 -0.577 0.000 1.021 71 L CA -0.974 53.502 54.840 -0.606 0.000 0.823 71 L CB 2.418 43.912 42.059 -0.941 0.000 1.366 71 L HN 0.662 nan 8.230 nan 0.000 0.423 72 T N -1.272 113.102 114.554 -0.301 0.000 2.887 72 T HA 0.917 5.266 4.350 -0.002 0.000 0.288 72 T C -0.629 174.007 174.700 -0.106 0.000 1.021 72 T CA -0.534 61.437 62.100 -0.215 0.000 1.000 72 T CB 2.370 71.150 68.868 -0.147 0.000 1.034 72 T HN 0.870 nan 8.240 nan 0.000 0.467 73 A N 1.498 124.129 122.820 -0.315 0.000 2.567 73 A HA 0.864 5.183 4.320 -0.002 0.000 0.289 73 A C -0.362 177.171 177.584 -0.086 0.000 1.177 73 A CA -1.000 50.918 52.037 -0.198 0.000 0.694 73 A CB 1.152 20.019 19.000 -0.220 0.000 1.292 73 A HN 0.892 nan 8.150 nan 0.000 0.425 74 T N 0.297 114.923 114.554 0.120 0.000 2.859 74 T HA 0.582 4.931 4.350 -0.002 0.000 0.281 74 T C -1.054 173.834 174.700 0.313 0.000 1.005 74 T CA -0.337 61.887 62.100 0.208 0.000 1.025 74 T CB 1.381 70.306 68.868 0.095 0.000 0.977 74 T HN 1.175 nan 8.240 nan 0.000 0.458 75 V N 3.217 123.269 119.914 0.230 0.000 2.638 75 V HA 0.672 4.791 4.120 -0.002 0.000 0.306 75 V C -0.838 175.241 176.094 -0.025 0.000 1.052 75 V CA -0.297 62.002 62.300 -0.001 0.000 0.885 75 V CB 2.160 33.781 31.823 -0.336 0.000 0.999 75 V HN 1.022 nan 8.190 nan 0.000 0.424 76 T N 5.956 120.484 114.554 -0.044 0.000 2.824 76 T HA 0.611 4.960 4.350 -0.002 0.000 0.282 76 T C -0.599 174.070 174.700 -0.052 0.000 0.993 76 T CA -0.459 61.619 62.100 -0.037 0.000 0.967 76 T CB 1.522 70.377 68.868 -0.021 0.000 0.960 76 T HN 0.928 nan 8.240 nan 0.000 0.441 77 V N 1.380 121.270 119.914 -0.040 0.000 2.417 77 V HA 0.731 4.850 4.120 -0.002 0.000 0.291 77 V C -0.680 175.411 176.094 -0.004 0.000 1.024 77 V CA -0.756 61.529 62.300 -0.024 0.000 0.861 77 V CB 1.383 33.209 31.823 0.004 0.000 0.985 77 V HN 0.851 nan 8.190 nan 0.000 0.436 78 N N 3.335 122.037 118.700 0.004 0.000 2.397 78 N HA 0.559 5.298 4.740 -0.002 0.000 0.291 78 N C 0.514 176.042 175.510 0.030 0.000 1.065 78 N CA 0.263 53.321 53.050 0.013 0.000 0.884 78 N CB 2.328 40.814 38.487 -0.001 0.000 1.551 78 N HN 1.291 nan 8.380 nan 0.000 0.487 79 G N 2.930 111.760 108.800 0.050 0.000 2.634 79 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.309 79 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.309 79 G C 0.269 175.208 174.900 0.064 0.000 1.265 79 G CA 1.097 46.232 45.100 0.058 0.000 0.998 79 G HN 0.754 nan 8.290 nan 0.000 0.551 80 D N 0.939 121.377 120.400 0.064 0.000 2.336 80 D HA 0.207 4.846 4.640 -0.002 0.000 0.228 80 D C 0.375 176.690 176.300 0.026 0.000 1.120 80 D CA 0.290 54.333 54.000 0.071 0.000 0.839 80 D CB 0.185 41.055 40.800 0.117 0.000 0.932 80 D HN 0.298 nan 8.370 nan 0.000 0.509 81 K N 0.912 121.317 120.400 0.008 0.000 2.213 81 K HA 0.414 4.733 4.320 -0.002 0.000 0.270 81 K C -0.078 176.491 176.600 -0.050 0.000 1.002 81 K CA -0.640 55.636 56.287 -0.019 0.000 0.868 81 K CB 2.130 34.623 32.500 -0.012 0.000 1.093 81 K HN 0.142 nan 8.250 nan 0.000 0.454 82 I N 2.431 122.949 120.570 -0.087 0.000 2.330 82 I HA 0.099 4.268 4.170 -0.002 0.000 0.286 82 I C 0.100 176.144 176.117 -0.121 0.000 1.025 82 I CA -0.720 60.497 61.300 -0.139 0.000 1.197 82 I CB 1.144 39.009 38.000 -0.225 0.000 1.358 82 I HN 0.423 nan 8.210 nan 0.000 0.467 83 E N 6.431 126.573 120.200 -0.096 0.000 2.109 83 E HA 0.420 4.769 4.350 -0.002 0.000 0.278 83 E C -1.376 175.189 176.600 -0.059 0.000 0.954 83 E CA -0.442 55.919 56.400 -0.065 0.000 0.779 83 E CB 1.347 31.024 29.700 -0.039 0.000 1.093 83 E HN 0.284 nan 8.360 nan 0.000 0.401 84 V N 4.797 124.682 119.914 -0.047 0.000 2.435 84 V HA 0.554 4.673 4.120 -0.002 0.000 0.290 84 V C -0.292 175.810 176.094 0.014 0.000 1.030 84 V CA -0.469 61.831 62.300 0.000 0.000 0.881 84 V CB 1.787 33.606 31.823 -0.006 0.000 0.983 84 V HN 0.897 nan 8.190 nan 0.000 0.445 85 T N 0.275 114.856 114.554 0.044 0.000 2.848 85 T HA 0.665 5.014 4.350 -0.002 0.000 0.285 85 T C 0.547 175.260 174.700 0.023 0.000 0.995 85 T CA -0.056 62.057 62.100 0.023 0.000 0.970 85 T CB 1.536 70.416 68.868 0.020 0.000 0.976 85 T HN 1.642 nan 8.240 nan 0.000 0.441 86 G N 1.156 109.960 108.800 0.006 0.000 2.142 86 G HA2 0.042 4.001 3.960 -0.002 0.000 0.225 86 G HA3 0.042 4.001 3.960 -0.002 0.000 0.225 86 G C 0.495 175.399 174.900 0.008 0.000 1.015 86 G CA -0.221 44.884 45.100 0.009 0.000 0.716 86 G HN 1.539 nan 8.290 nan 0.000 0.508 87 A N -0.567 122.229 122.820 -0.040 0.000 2.503 87 A HA 0.737 5.056 4.320 -0.002 0.000 0.263 87 A C 2.086 179.648 177.584 -0.037 0.000 1.258 87 A CA 1.387 53.350 52.037 -0.124 0.000 0.936 87 A CB -0.152 18.570 19.000 -0.462 0.000 1.070 87 A HN 2.543 nan 8.150 nan 0.000 0.522 88 G N -0.240 108.563 108.800 0.005 0.000 2.525 88 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.248 88 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.248 88 G C 0.269 175.169 174.900 0.001 0.000 1.238 88 G CA 0.202 45.314 45.100 0.020 0.000 0.926 88 G HN 0.232 nan 8.290 nan 0.000 0.574 89 Q N 1.217 121.024 119.800 0.012 0.000 2.246 89 Q HA 0.188 4.527 4.340 -0.002 0.000 0.202 89 Q C 1.329 177.331 176.000 0.003 0.000 0.883 89 Q CA 1.564 57.370 55.803 0.005 0.000 0.952 89 Q CB 0.347 29.091 28.738 0.010 0.000 1.078 89 Q HN 0.729 nan 8.270 nan 0.000 0.493 90 D N -1.469 118.930 120.400 -0.001 0.000 3.206 90 D HA -0.066 4.573 4.640 -0.002 0.000 0.267 90 D C 1.305 177.597 176.300 -0.015 0.000 1.506 90 D CA -0.288 53.713 54.000 0.003 0.000 1.173 90 D CB -0.454 40.362 40.800 0.027 0.000 1.141 90 D HN 0.014 nan 8.370 nan 0.000 0.350 91 L N 0.869 122.054 121.223 -0.063 0.000 2.492 91 L HA 0.314 4.653 4.340 -0.002 0.000 0.223 91 L C 0.125 176.951 176.870 -0.074 0.000 1.132 91 L CA 0.513 55.305 54.840 -0.080 0.000 0.850 91 L CB -0.321 41.615 42.059 -0.204 0.000 0.966 91 L HN -0.112 nan 8.230 nan 0.000 0.454 92 S N -0.232 115.428 115.700 -0.067 0.000 2.564 92 S HA 0.569 5.038 4.470 -0.002 0.000 0.278 92 S C 0.472 175.053 174.600 -0.032 0.000 1.333 92 S CA 0.129 58.303 58.200 -0.044 0.000 1.048 92 S CB 0.576 63.757 63.200 -0.033 0.000 0.900 92 S HN 0.703 nan 8.310 nan 0.000 0.505 93 G N 1.934 110.717 108.800 -0.029 0.000 2.396 93 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.254 93 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.254 93 G C -0.820 174.058 174.900 -0.037 0.000 1.248 93 G CA -0.816 44.268 45.100 -0.027 0.000 1.033 93 G HN 0.726 nan 8.290 nan 0.000 0.502 94 T N 1.583 116.117 114.554 -0.034 0.000 2.733 94 T HA 0.611 4.960 4.350 -0.002 0.000 0.294 94 T C 0.141 174.816 174.700 -0.042 0.000 0.956 94 T CA 0.253 62.330 62.100 -0.038 0.000 0.987 94 T CB 1.235 70.087 68.868 -0.027 0.000 0.920 94 T HN 0.688 nan 8.240 nan 0.000 0.470 95 T N 3.661 118.178 114.554 -0.062 0.000 2.795 95 T HA 0.468 4.817 4.350 -0.002 0.000 0.282 95 T C 0.217 174.884 174.700 -0.055 0.000 0.980 95 T CA -0.486 61.578 62.100 -0.061 0.000 1.012 95 T CB 0.982 69.784 68.868 -0.108 0.000 0.936 95 T HN 0.482 nan 8.240 nan 0.000 0.457 96 T N 2.702 117.242 114.554 -0.024 0.000 2.797 96 T HA 0.406 4.755 4.350 -0.002 0.000 0.279 96 T C 0.089 174.783 174.700 -0.011 0.000 0.991 96 T CA -0.588 61.508 62.100 -0.007 0.000 0.979 96 T CB 1.116 69.997 68.868 0.022 0.000 0.943 96 T HN 0.329 nan 8.240 nan 0.000 0.444 97 V N 5.437 125.337 119.914 -0.023 0.000 2.405 97 V HA 0.150 4.269 4.120 -0.002 0.000 0.264 97 V C 1.233 177.275 176.094 -0.087 0.000 1.048 97 V CA -0.020 62.239 62.300 -0.067 0.000 0.966 97 V CB 0.042 31.829 31.823 -0.059 0.000 1.015 97 V HN 0.845 nan 8.190 nan 0.000 0.477 98 L N 4.483 125.628 121.223 -0.131 0.000 2.307 98 L HA 0.333 4.672 4.340 -0.002 0.000 0.211 98 L C 0.393 176.944 176.870 -0.531 0.000 1.099 98 L CA 1.068 55.818 54.840 -0.150 0.000 0.816 98 L CB 0.074 42.100 42.059 -0.054 0.000 0.952 98 L HN 0.590 nan 8.230 nan 0.000 0.455 99 F N -1.003 118.398 119.950 -0.915 0.000 2.688 99 F HA 0.550 5.077 4.527 -0.001 0.000 0.308 99 F C -0.896 174.435 175.800 -0.782 0.000 1.117 99 F CA -0.619 56.522 58.000 -1.432 0.000 0.976 99 F CB 1.736 40.260 39.000 -0.794 0.000 1.291 99 F HN -0.322 nan 8.300 nan 0.000 0.439 100 S N 2.266 116.982 115.700 -1.640 0.000 2.552 100 S HA 0.362 4.831 4.470 -0.002 0.000 0.272 100 S C -1.078 172.867 174.600 -1.091 0.000 1.150 100 S CA -0.161 57.488 58.200 -0.919 0.000 0.849 100 S CB 1.353 64.326 63.200 -0.377 0.000 1.113 100 S HN 0.804 nan 8.310 nan 0.000 0.458 101 D N 1.368 121.424 120.400 -0.573 0.000 2.398 101 D HA 0.124 4.763 4.640 -0.002 0.000 0.210 101 D C 0.082 176.271 176.300 -0.185 0.000 1.094 101 D CA 0.020 53.785 54.000 -0.392 0.000 0.839 101 D CB -0.351 40.404 40.800 -0.076 0.000 0.963 101 D HN 0.507 nan 8.370 nan 0.000 0.506 102 Y N -0.388 119.862 120.300 -0.083 0.000 4.729 102 Y HA -0.277 4.272 4.550 -0.001 0.000 0.239 102 Y C 1.315 177.203 175.900 -0.021 0.000 1.043 102 Y CA 0.294 58.353 58.100 -0.069 0.000 2.045 102 Y CB -2.183 36.222 38.460 -0.092 0.000 1.599 102 Y HN 0.238 nan 8.280 nan 0.000 0.655 103 R N -1.627 118.959 120.500 0.145 0.000 3.749 103 R HA 0.153 4.493 4.340 -0.002 0.000 0.142 103 R C 1.855 178.149 176.300 -0.010 0.000 0.750 103 R CA 1.004 57.126 56.100 0.036 0.000 1.004 103 R CB 0.021 30.332 30.300 0.019 0.000 1.509 103 R HN 0.140 nan 8.270 nan 0.000 0.494 104 S N -0.757 114.996 115.700 0.089 0.000 2.613 104 S HA 0.154 4.623 4.470 -0.002 0.000 0.235 104 S C 0.653 175.405 174.600 0.254 0.000 1.073 104 S CA -0.061 58.202 58.200 0.106 0.000 0.899 104 S CB 0.332 63.589 63.200 0.095 0.000 0.818 104 S HN 0.492 nan 8.310 nan 0.000 0.484 105 c N 0.578 119.358 118.600 0.301 0.000 3.239 105 c HA 0.870 5.439 4.570 -0.002 0.000 0.317 105 c C -2.112 172.094 174.090 0.193 0.000 1.310 105 c CA -0.948 55.555 56.329 0.289 0.000 1.371 105 c CB 1.329 43.945 42.510 0.176 0.000 1.714 105 c HN 0.351 nan 8.230 nan 0.000 0.473 106 D N 0.712 121.205 120.400 0.154 0.000 2.645 106 D HA 0.617 5.256 4.640 -0.002 0.000 0.228 106 D C -1.187 175.188 176.300 0.126 0.000 1.148 106 D CA -0.175 53.850 54.000 0.042 0.000 0.860 106 D CB 2.446 43.191 40.800 -0.092 0.000 1.548 106 D HN 0.546 nan 8.370 nan 0.000 0.460 107 V N 2.132 122.103 119.914 0.096 0.000 2.448 107 V HA 0.456 4.575 4.120 -0.002 0.000 0.295 107 V C -0.112 176.041 176.094 0.099 0.000 1.025 107 V CA -0.576 61.809 62.300 0.142 0.000 0.859 107 V CB 1.543 33.432 31.823 0.109 0.000 0.988 107 V HN 0.451 nan 8.190 nan 0.000 0.431 108 M N 3.766 123.486 119.600 0.199 0.000 2.716 108 M HA 0.590 5.069 4.480 -0.002 0.000 0.307 108 M C -0.421 176.012 176.300 0.221 0.000 1.223 108 M CA -0.775 54.617 55.300 0.153 0.000 0.871 108 M CB 2.042 34.744 32.600 0.169 0.000 1.739 108 M HN 0.561 nan 8.290 nan 0.000 0.475 109 R N 0.264 120.847 120.500 0.138 0.000 2.229 109 R HA 0.596 4.935 4.340 -0.002 0.000 0.332 109 R C 0.117 176.422 176.300 0.008 0.000 0.989 109 R CA -0.178 55.953 56.100 0.051 0.000 0.842 109 R CB 0.854 31.168 30.300 0.024 0.000 1.119 109 R HN 0.919 nan 8.270 nan 0.000 0.456 110 G N 3.733 112.533 108.800 -0.000 0.000 2.651 110 G HA2 0.153 4.112 3.960 -0.002 0.000 0.260 110 G HA3 0.153 4.112 3.960 -0.002 0.000 0.260 110 G C -1.790 173.093 174.900 -0.028 0.000 1.216 110 G CA -1.246 43.866 45.100 0.019 0.000 0.913 110 G HN 0.477 nan 8.290 nan 0.000 0.535 111 P HA -0.025 nan 4.420 nan 0.000 0.220 111 P C 0.849 178.126 177.300 -0.038 0.000 1.148 111 P CA 0.937 64.020 63.100 -0.029 0.000 0.803 111 P CB 0.268 31.954 31.700 -0.023 0.000 0.782 112 D N -1.823 118.552 120.400 -0.042 0.000 2.363 112 D HA 0.111 4.750 4.640 -0.002 0.000 0.226 112 D C 1.650 177.903 176.300 -0.079 0.000 1.020 112 D CA 1.114 55.085 54.000 -0.050 0.000 0.892 112 D CB -0.454 40.321 40.800 -0.042 0.000 0.900 112 D HN 0.171 nan 8.370 nan 0.000 0.531 113 G N 0.939 109.670 108.800 -0.115 0.000 2.176 113 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.232 113 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.232 113 G C 0.300 174.985 174.900 -0.358 0.000 0.986 113 G CA 0.041 45.026 45.100 -0.191 0.000 0.643 113 G HN 0.451 nan 8.290 nan 0.000 0.522 114 N N 0.194 118.732 118.700 -0.270 0.000 2.399 114 N HA 0.402 5.141 4.740 -0.002 0.000 0.250 114 N C -0.450 174.816 175.510 -0.406 0.000 1.272 114 N CA 0.123 52.998 53.050 -0.291 0.000 0.928 114 N CB 0.723 39.157 38.487 -0.089 0.000 1.158 114 N HN 0.193 nan 8.380 nan 0.000 0.463 115 Y N -0.853 119.498 120.300 0.085 0.000 2.387 115 Y HA 0.399 4.948 4.550 -0.002 0.000 0.330 115 Y C 0.294 176.373 175.900 0.299 0.000 1.133 115 Y CA -0.579 57.609 58.100 0.146 0.000 1.152 115 Y CB 1.270 39.751 38.460 0.036 0.000 1.215 115 Y HN 0.449 nan 8.280 nan 0.000 0.466 116 E N 1.949 122.434 120.200 0.475 0.000 2.331 116 E HA 0.448 4.797 4.350 -0.002 0.000 0.275 116 E C -1.922 174.747 176.600 0.115 0.000 0.895 116 E CA -1.076 55.457 56.400 0.222 0.000 0.753 116 E CB 2.888 32.718 29.700 0.217 0.000 1.216 116 E HN 0.367 nan 8.360 nan 0.000 0.434 117 L N 2.777 123.799 121.223 -0.335 0.000 2.305 117 L HA 0.538 4.877 4.340 -0.002 0.000 0.284 117 L C -1.923 174.759 176.870 -0.313 0.000 1.013 117 L CA -0.292 54.351 54.840 -0.328 0.000 0.819 117 L CB 0.470 42.091 42.059 -0.729 0.000 1.227 117 L HN 0.489 nan 8.230 nan 0.000 0.417 118 W N 4.888 126.121 121.300 -0.111 0.000 2.520 118 W HA 0.729 5.389 4.660 -0.001 0.000 0.323 118 W C -0.851 175.697 176.519 0.047 0.000 1.062 118 W CA -0.619 56.716 57.345 -0.017 0.000 1.215 118 W CB 1.963 31.422 29.460 -0.002 0.000 1.340 118 W HN 0.249 nan 8.180 nan 0.000 0.516 119 V N 3.105 123.156 119.914 0.228 0.000 2.588 119 V HA 0.192 4.311 4.120 -0.002 0.000 0.304 119 V C 0.161 176.258 176.094 0.004 0.000 1.042 119 V CA -1.209 61.112 62.300 0.034 0.000 0.877 119 V CB 1.270 32.815 31.823 -0.463 0.000 0.996 119 V HN 0.519 nan 8.190 nan 0.000 0.425 120 H N 2.864 121.733 119.070 -0.335 0.000 2.897 120 H HA 0.006 4.560 4.556 -0.002 0.000 0.347 120 H C 1.482 176.643 175.328 -0.279 0.000 1.068 120 H CA 0.846 56.470 56.048 -0.707 0.000 1.426 120 H CB 1.515 30.852 29.762 -0.709 0.000 1.410 120 H HN 0.898 nan 8.280 nan 0.000 0.597 121 S N 2.273 117.513 115.700 -0.766 0.000 2.402 121 S HA -0.267 4.202 4.470 -0.002 0.000 0.233 121 S C 2.244 176.758 174.600 -0.144 0.000 1.030 121 S CA 1.421 59.428 58.200 -0.322 0.000 1.003 121 S CB -0.517 62.465 63.200 -0.363 0.000 0.813 121 S HN 0.701 nan 8.310 nan 0.000 0.477 122 S N 1.900 117.586 115.700 -0.024 0.000 2.447 122 S HA 0.249 4.718 4.470 -0.002 0.000 0.233 122 S C 1.595 176.239 174.600 0.075 0.000 1.006 122 S CA 0.543 58.816 58.200 0.122 0.000 0.957 122 S CB -0.456 62.890 63.200 0.244 0.000 0.773 122 S HN 0.845 nan 8.310 nan 0.000 0.507 123 A N -0.117 122.738 122.820 0.059 0.000 2.469 123 A HA 0.535 4.854 4.320 -0.002 0.000 0.245 123 A C 1.535 179.150 177.584 0.052 0.000 1.221 123 A CA -0.192 51.886 52.037 0.069 0.000 0.946 123 A CB -0.352 18.718 19.000 0.116 0.000 1.049 123 A HN 0.426 nan 8.150 nan 0.000 0.529 124 I N 0.649 121.153 120.570 -0.110 0.000 2.394 124 I HA -0.166 4.003 4.170 -0.002 0.000 0.251 124 I C 1.071 176.946 176.117 -0.404 0.000 1.136 124 I CA 1.573 62.635 61.300 -0.395 0.000 1.425 124 I CB -0.231 37.297 38.000 -0.788 0.000 1.079 124 I HN 0.350 nan 8.210 nan 0.000 0.425 125 N N -0.282 118.328 118.700 -0.149 0.000 2.383 125 N HA 0.168 4.907 4.740 -0.002 0.000 0.192 125 N C -0.059 175.458 175.510 0.013 0.000 1.141 125 N CA -0.019 53.041 53.050 0.016 0.000 0.851 125 N CB -0.015 38.528 38.487 0.094 0.000 0.976 125 N HN 0.258 nan 8.380 nan 0.000 0.465 126 L N 0.630 121.835 121.223 -0.029 0.000 2.464 126 L HA 0.067 4.406 4.340 -0.002 0.000 0.264 126 L C 1.384 178.121 176.870 -0.222 0.000 1.199 126 L CA -0.302 54.481 54.840 -0.096 0.000 0.818 126 L CB 0.586 42.597 42.059 -0.080 0.000 1.102 126 L HN 0.153 nan 8.230 nan 0.000 0.473 127 Q N 0.448 120.140 119.800 -0.179 0.000 2.311 127 Q HA 0.022 4.361 4.340 -0.002 0.000 0.203 127 Q C 0.291 176.113 176.000 -0.296 0.000 0.954 127 Q CA 0.434 56.127 55.803 -0.182 0.000 0.885 127 Q CB 0.260 28.942 28.738 -0.092 0.000 0.963 127 Q HN 0.737 nan 8.270 nan 0.000 0.471 128 S N -1.399 114.080 115.700 -0.368 0.000 2.533 128 S HA 0.430 4.899 4.470 -0.002 0.000 0.271 128 S C -0.726 173.662 174.600 -0.353 0.000 1.143 128 S CA -0.795 57.187 58.200 -0.362 0.000 0.891 128 S CB 0.432 63.552 63.200 -0.133 0.000 1.105 128 S HN 0.059 nan 8.310 nan 0.000 0.468 129 Y N 2.353 122.673 120.300 0.033 0.000 2.532 129 Y HA 0.491 5.040 4.550 -0.001 0.000 0.283 129 Y C 1.911 177.854 175.900 0.071 0.000 1.181 129 Y CA 0.084 58.208 58.100 0.041 0.000 1.256 129 Y CB -0.310 38.167 38.460 0.028 0.000 1.112 129 Y HN 1.297 nan 8.280 nan 0.000 0.521 130 G N 0.271 109.156 108.800 0.141 0.000 2.622 130 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.307 130 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.307 130 G C 1.436 176.424 174.900 0.146 0.000 1.226 130 G CA 0.419 45.594 45.100 0.125 0.000 0.997 130 G HN 0.351 nan 8.290 nan 0.000 0.551 131 c N 0.290 118.993 118.600 0.172 0.000 2.419 131 c HA 0.020 4.589 4.570 -0.002 0.000 0.281 131 c C 3.130 177.258 174.090 0.062 0.000 1.336 131 c CA 1.438 57.860 56.329 0.154 0.000 1.770 131 c CB -1.748 40.898 42.510 0.227 0.000 1.929 131 c HN 0.686 nan 8.230 nan 0.000 0.509 132 c N -0.196 118.509 118.600 0.175 0.000 2.450 132 c HA -0.079 4.490 4.570 -0.002 0.000 0.279 132 c C 2.397 176.559 174.090 0.121 0.000 1.335 132 c CA 0.925 57.340 56.329 0.143 0.000 1.749 132 c CB -1.160 41.491 42.510 0.235 0.000 1.963 132 c HN 0.586 nan 8.230 nan 0.000 0.501 133 D N 0.642 121.148 120.400 0.176 0.000 2.097 133 D HA -0.098 4.541 4.640 -0.002 0.000 0.195 133 D C 2.214 178.599 176.300 0.143 0.000 0.989 133 D CA 1.557 55.678 54.000 0.200 0.000 0.827 133 D CB -0.451 40.465 40.800 0.193 0.000 0.966 133 D HN 0.391 nan 8.370 nan 0.000 0.456 134 T N 0.489 115.103 114.554 0.099 0.000 2.720 134 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 134 T C 1.878 176.567 174.700 -0.019 0.000 1.037 134 T CA 1.623 63.774 62.100 0.085 0.000 1.144 134 T CB -0.016 68.951 68.868 0.165 0.000 0.864 134 T HN 0.039 nan 8.240 nan 0.000 0.444 135 K N 0.812 121.080 120.400 -0.221 0.000 2.062 135 K HA 0.058 4.377 4.320 -0.002 0.000 0.205 135 K C 1.842 178.265 176.600 -0.294 0.000 1.051 135 K CA 0.942 56.873 56.287 -0.593 0.000 0.941 135 K CB -0.689 31.135 32.500 -1.126 0.000 0.719 135 K HN 0.292 nan 8.250 nan 0.000 0.440 136 F N 0.947 120.761 119.950 -0.227 0.000 2.134 136 F HA -0.064 4.462 4.527 -0.002 0.000 0.299 136 F C 1.849 177.566 175.800 -0.138 0.000 1.097 136 F CA 1.568 59.478 58.000 -0.150 0.000 1.264 136 F CB -0.672 38.292 39.000 -0.060 0.000 1.001 136 F HN 0.099 nan 8.300 nan 0.000 0.479 137 A N -0.024 122.720 122.820 -0.127 0.000 1.908 137 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 137 A C 2.191 179.629 177.584 -0.243 0.000 1.181 137 A CA 1.893 53.825 52.037 -0.174 0.000 0.627 137 A CB -0.955 18.034 19.000 -0.018 0.000 0.818 137 A HN 0.594 nan 8.150 nan 0.000 0.445 138 Q N -0.552 119.118 119.800 -0.217 0.000 2.002 138 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 138 Q C 2.278 178.087 176.000 -0.318 0.000 0.988 138 Q CA 2.485 58.161 55.803 -0.212 0.000 0.843 138 Q CB -0.438 28.201 28.738 -0.165 0.000 0.908 138 Q HN 0.756 nan 8.270 nan 0.000 0.420 139 V N -2.548 117.082 119.914 -0.473 0.000 2.667 139 V HA -0.031 4.088 4.120 -0.002 0.000 0.252 139 V C 1.976 177.575 176.094 -0.825 0.000 1.065 139 V CA 1.540 63.415 62.300 -0.709 0.000 1.083 139 V CB -0.942 30.306 31.823 -0.958 0.000 0.692 139 V HN 0.295 nan 8.190 nan 0.000 0.468 140 A N 0.421 122.801 122.820 -0.735 0.000 1.929 140 A HA 0.402 4.721 4.320 -0.002 0.000 0.216 140 A C 2.169 179.578 177.584 -0.291 0.000 1.176 140 A CA 1.907 53.608 52.037 -0.560 0.000 0.628 140 A CB -1.133 17.341 19.000 -0.876 0.000 0.816 140 A HN 1.615 nan 8.150 nan 0.000 0.444 141 G N -1.479 107.159 108.800 -0.269 0.000 2.556 141 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.283 141 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.283 141 G C 1.084 175.922 174.900 -0.102 0.000 1.177 141 G CA 0.371 45.380 45.100 -0.151 0.000 0.978 141 G HN 1.427 nan 8.290 nan 0.000 0.554 142 G N 0.360 109.124 108.800 -0.060 0.000 3.284 142 G HA2 0.421 4.381 3.960 -0.002 0.000 0.236 142 G HA3 0.421 4.381 3.960 -0.002 0.000 0.236 142 G C 0.789 175.677 174.900 -0.020 0.000 1.158 142 G CA 0.571 45.651 45.100 -0.034 0.000 0.774 142 G HN 0.666 nan 8.290 nan 0.000 0.545 143 R N 0.761 121.248 120.500 -0.023 0.000 2.643 143 R HA 0.235 4.574 4.340 -0.002 0.000 0.270 143 R C -2.343 173.962 176.300 0.008 0.000 1.061 143 R CA -1.235 54.871 56.100 0.010 0.000 1.107 143 R CB 0.135 30.456 30.300 0.035 0.000 0.999 143 R HN 0.038 nan 8.270 nan 0.000 0.460 144 P HA 0.018 nan 4.420 nan 0.000 0.268 144 P C -0.653 176.609 177.300 -0.063 0.000 1.205 144 P CA 0.284 63.365 63.100 -0.032 0.000 0.771 144 P CB 0.504 32.194 31.700 -0.017 0.000 0.858 145 I N 3.424 123.907 120.570 -0.146 0.000 2.404 145 I HA 0.262 4.431 4.170 -0.002 0.000 0.293 145 I C 0.272 176.156 176.117 -0.388 0.000 0.992 145 I CA -0.754 60.483 61.300 -0.105 0.000 1.149 145 I CB 0.865 38.868 38.000 0.005 0.000 1.315 145 I HN 0.412 nan 8.210 nan 0.000 0.446 146 H N 4.157 123.190 119.070 -0.062 0.000 2.481 146 H HA 0.406 4.962 4.556 -0.002 0.000 0.333 146 H C -0.358 174.865 175.328 -0.175 0.000 1.066 146 H CA -0.438 55.584 56.048 -0.043 0.000 1.209 146 H CB 0.868 30.637 29.762 0.012 0.000 1.445 146 H HN 0.343 nan 8.280 nan 0.000 0.488 147 H N 3.077 122.216 119.070 0.115 0.000 2.741 147 H HA 0.094 4.649 4.556 -0.002 0.000 0.282 147 H C 0.309 175.674 175.328 0.062 0.000 1.122 147 H CA -0.085 56.007 56.048 0.073 0.000 1.293 147 H CB 0.871 30.670 29.762 0.062 0.000 1.415 147 H HN 0.735 nan 8.280 nan 0.000 0.472 148 T N 2.269 116.884 114.554 0.101 0.000 3.035 148 T HA -0.090 4.259 4.350 -0.002 0.000 0.259 148 T C 0.584 175.334 174.700 0.084 0.000 1.078 148 T CA 0.313 62.456 62.100 0.071 0.000 1.132 148 T CB 0.222 69.088 68.868 -0.005 0.000 0.900 148 T HN 0.501 nan 8.240 nan 0.000 0.480 149 W N 2.633 123.873 121.300 -0.099 0.000 2.417 149 W HA 0.524 5.183 4.660 -0.002 0.000 0.317 149 W C -0.786 175.602 176.519 -0.218 0.000 1.121 149 W CA -0.710 56.513 57.345 -0.204 0.000 1.208 149 W CB 0.700 29.999 29.460 -0.269 0.000 1.253 149 W HN -0.157 nan 8.180 nan 0.000 0.533 150 Q N 2.515 121.463 119.800 -1.421 0.000 2.423 150 Q HA 0.131 4.470 4.340 -0.002 0.000 0.278 150 Q C 0.767 175.543 176.000 -2.041 0.000 1.097 150 Q CA -0.531 54.385 55.803 -1.478 0.000 0.809 150 Q CB 1.823 29.995 28.738 -0.943 0.000 1.391 150 Q HN 0.662 nan 8.270 nan 0.000 0.428 151 T N 0.394 114.098 114.554 -1.417 0.000 2.869 151 T HA -0.175 4.174 4.350 -0.002 0.000 0.270 151 T C 1.359 175.777 174.700 -0.470 0.000 1.082 151 T CA 2.061 63.657 62.100 -0.841 0.000 1.123 151 T CB -0.147 68.514 68.868 -0.345 0.000 0.856 151 T HN 0.570 nan 8.240 nan 0.000 0.499 152 Y N -0.587 119.485 120.300 -0.381 0.000 2.546 152 Y HA 0.402 4.951 4.550 -0.002 0.000 0.287 152 Y C 1.160 176.959 175.900 -0.168 0.000 1.158 152 Y CA -1.406 56.569 58.100 -0.209 0.000 1.307 152 Y CB -1.157 37.205 38.460 -0.164 0.000 1.036 152 Y HN 0.070 nan 8.280 nan 0.000 0.532 153 c N 4.727 122.895 118.600 -0.720 0.000 2.634 153 c HA 0.131 4.700 4.570 -0.002 0.000 0.418 153 c C -1.516 172.563 174.090 -0.019 0.000 1.373 153 c CA -1.169 54.952 56.329 -0.347 0.000 1.756 153 c CB -0.322 41.945 42.510 -0.404 0.000 2.589 153 c HN 0.384 nan 8.230 nan 0.000 0.602 154 P HA 0.220 nan 4.420 nan 0.000 0.271 154 P C -2.420 174.971 177.300 0.151 0.000 1.233 154 P CA -0.745 62.414 63.100 0.098 0.000 0.789 154 P CB -0.265 31.484 31.700 0.081 0.000 0.951 155 P HA 0.131 nan 4.420 nan 0.000 0.272 155 P C -0.376 176.918 177.300 -0.009 0.000 1.240 155 P CA -0.108 63.059 63.100 0.111 0.000 0.791 155 P CB 0.331 32.062 31.700 0.053 0.000 0.978 156 L N 2.730 123.883 121.223 -0.117 0.000 2.456 156 L HA 0.190 4.529 4.340 -0.002 0.000 0.272 156 L C -1.239 175.490 176.870 -0.235 0.000 1.189 156 L CA -1.563 53.050 54.840 -0.378 0.000 0.846 156 L CB -0.519 41.252 42.059 -0.479 0.000 1.111 156 L HN 0.371 nan 8.230 nan 0.000 0.475 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 157 P CB 0.000 31.670 31.700 -0.050 0.000 0.726