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 3aad_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAKVQVNNVV VLDNPSPFYN PFQFEITFEC IEDLSEDLEW KIIYVGSAES DATA SEQUENCE EEYDQVLDSV LVGPVPAGRH MFVFQADAPN PGLIPDADAV GVTVVLITCT DATA SEQUENCE YRGQEFIRVG YYVNNEYTET ELRENPPVKP DFSKLQRNIL ASNPRVTRFH DATA SEQUENCE INW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.066 176.300 -0.390 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.153 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 A N 0.692 123.245 122.820 -0.446 0.000 2.489 2 A HA 0.264 4.581 4.320 -0.006 0.000 0.289 2 A C 1.138 178.045 177.584 -1.128 0.000 1.216 2 A CA 0.285 51.813 52.037 -0.847 0.000 0.883 2 A CB 0.099 18.916 19.000 -0.305 0.000 1.110 2 A HN 0.619 nan 8.150 nan 0.000 0.523 3 K N 1.601 120.802 120.400 -2.000 0.000 2.025 3 K HA -0.016 4.300 4.320 -0.006 0.000 0.207 3 K C 0.238 176.405 176.600 -0.720 0.000 1.049 3 K CA 1.102 56.660 56.287 -1.216 0.000 0.933 3 K CB -0.064 31.766 32.500 -1.117 0.000 0.714 3 K HN 0.517 nan 8.250 nan 0.000 0.438 4 V N 1.055 120.525 119.914 -0.741 0.000 2.581 4 V HA 0.218 4.335 4.120 -0.006 0.000 0.303 4 V C -0.715 175.473 176.094 0.156 0.000 1.041 4 V CA -0.783 61.472 62.300 -0.075 0.000 0.907 4 V CB 1.592 33.498 31.823 0.138 0.000 0.994 4 V HN 0.171 nan 8.190 nan 0.000 0.442 5 Q N 2.378 122.339 119.800 0.269 0.000 2.356 5 Q HA 0.641 4.977 4.340 -0.006 0.000 0.270 5 Q C -1.644 174.599 176.000 0.404 0.000 1.058 5 Q CA -0.535 55.440 55.803 0.287 0.000 0.802 5 Q CB 2.349 31.185 28.738 0.163 0.000 1.303 5 Q HN 0.563 nan 8.270 nan 0.000 0.444 6 V N 4.338 124.477 119.914 0.375 0.000 2.498 6 V HA 0.152 4.268 4.120 -0.006 0.000 0.279 6 V C 0.261 176.506 176.094 0.253 0.000 1.048 6 V CA -0.260 62.278 62.300 0.396 0.000 0.967 6 V CB 1.317 33.354 31.823 0.357 0.000 0.988 6 V HN 0.836 nan 8.190 nan 0.000 0.473 7 N N 2.933 121.773 118.700 0.233 0.000 2.439 7 N HA 0.113 4.850 4.740 -0.006 0.000 0.176 7 N C 0.299 175.882 175.510 0.122 0.000 1.029 7 N CA 0.461 53.599 53.050 0.146 0.000 0.886 7 N CB 0.151 38.707 38.487 0.114 0.000 1.057 7 N HN 0.716 nan 8.380 nan 0.000 0.437 8 N N -1.050 117.735 118.700 0.141 0.000 2.710 8 N HA 0.347 5.083 4.740 -0.006 0.000 0.257 8 N C -1.920 173.673 175.510 0.138 0.000 1.327 8 N CA -0.399 52.723 53.050 0.120 0.000 0.861 8 N CB 1.623 40.164 38.487 0.091 0.000 1.532 8 N HN -0.323 nan 8.380 nan 0.000 0.499 9 V N 0.938 120.939 119.914 0.144 0.000 2.815 9 V HA 0.696 4.812 4.120 -0.006 0.000 0.314 9 V C -0.639 175.548 176.094 0.155 0.000 1.064 9 V CA -0.652 61.747 62.300 0.165 0.000 0.952 9 V CB 1.976 33.941 31.823 0.237 0.000 1.020 9 V HN 0.459 nan 8.190 nan 0.000 0.439 10 V N 3.483 123.475 119.914 0.131 0.000 2.577 10 V HA 0.407 4.524 4.120 -0.006 0.000 0.303 10 V C -0.334 175.803 176.094 0.071 0.000 1.042 10 V CA -0.728 61.625 62.300 0.088 0.000 0.872 10 V CB 2.051 33.898 31.823 0.040 0.000 0.998 10 V HN 0.570 nan 8.190 nan 0.000 0.423 11 V N 6.277 126.195 119.914 0.006 0.000 2.488 11 V HA 0.327 4.443 4.120 -0.006 0.000 0.277 11 V C 0.180 176.182 176.094 -0.153 0.000 1.046 11 V CA 0.038 62.262 62.300 -0.127 0.000 0.986 11 V CB 1.070 32.764 31.823 -0.217 0.000 0.989 11 V HN 0.565 nan 8.190 nan 0.000 0.475 12 L N 3.333 124.417 121.223 -0.232 0.000 2.332 12 L HA 0.493 4.829 4.340 -0.006 0.000 0.269 12 L C 0.679 177.424 176.870 -0.208 0.000 1.016 12 L CA -0.596 54.136 54.840 -0.180 0.000 0.809 12 L CB 1.160 43.127 42.059 -0.153 0.000 1.280 12 L HN 0.745 nan 8.230 nan 0.000 0.447 13 D N 1.461 121.772 120.400 -0.148 0.000 2.686 13 D HA -0.245 4.391 4.640 -0.006 0.000 0.235 13 D C -0.317 175.889 176.300 -0.157 0.000 1.160 13 D CA 0.780 54.697 54.000 -0.140 0.000 0.645 13 D CB -0.646 40.063 40.800 -0.153 0.000 1.039 13 D HN 0.615 nan 8.370 nan 0.000 0.423 14 N N 0.367 118.986 118.700 -0.135 0.000 2.284 14 N HA 0.465 5.202 4.740 -0.006 0.000 0.300 14 N C -2.186 173.278 175.510 -0.077 0.000 1.047 14 N CA -1.355 51.619 53.050 -0.127 0.000 0.821 14 N CB 1.442 39.842 38.487 -0.144 0.000 1.337 14 N HN 0.045 nan 8.380 nan 0.000 0.482 15 P HA 0.361 nan 4.420 nan 0.000 0.282 15 P C -1.047 176.203 177.300 -0.083 0.000 1.287 15 P CA -0.265 62.792 63.100 -0.072 0.000 0.792 15 P CB 0.955 32.633 31.700 -0.037 0.000 1.163 16 S N -2.909 112.736 115.700 -0.092 0.000 2.611 16 S HA 0.507 4.973 4.470 -0.006 0.000 0.268 16 S C -3.245 171.328 174.600 -0.046 0.000 1.156 16 S CA -1.512 56.641 58.200 -0.078 0.000 0.817 16 S CB 0.644 63.772 63.200 -0.120 0.000 1.122 16 S HN 0.165 nan 8.310 nan 0.000 0.466 17 P HA 0.023 nan 4.420 nan 0.000 0.261 17 P C 0.596 177.919 177.300 0.038 0.000 1.158 17 P CA 0.197 63.333 63.100 0.060 0.000 0.758 17 P CB -0.107 31.633 31.700 0.066 0.000 0.763 18 F N 4.024 123.956 119.950 -0.030 0.000 2.154 18 F HA -0.254 4.269 4.527 -0.006 0.000 0.301 18 F C 1.586 177.290 175.800 -0.161 0.000 1.087 18 F CA 1.526 59.455 58.000 -0.117 0.000 1.274 18 F CB -0.565 38.371 39.000 -0.108 0.000 1.009 18 F HN 0.308 nan 8.300 nan 0.000 0.485 19 Y N 0.608 120.830 120.300 -0.130 0.000 2.457 19 Y HA 0.005 4.551 4.550 -0.006 0.000 0.292 19 Y C 1.048 176.764 175.900 -0.305 0.000 1.125 19 Y CA 0.484 58.420 58.100 -0.273 0.000 1.254 19 Y CB -0.699 37.767 38.460 0.010 0.000 1.012 19 Y HN 0.014 nan 8.280 nan 0.000 0.555 20 N N 2.318 120.944 118.700 -0.124 0.000 2.345 20 N HA -0.035 4.702 4.740 -0.006 0.000 0.243 20 N C -2.597 172.782 175.510 -0.218 0.000 1.246 20 N CA -1.052 51.911 53.050 -0.146 0.000 0.863 20 N CB 0.144 38.533 38.487 -0.162 0.000 1.096 20 N HN -0.051 nan 8.380 nan 0.000 0.446 21 P HA 0.072 nan 4.420 nan 0.000 0.279 21 P C -0.593 176.625 177.300 -0.137 0.000 1.239 21 P CA -0.063 62.991 63.100 -0.077 0.000 0.789 21 P CB 0.393 32.090 31.700 -0.004 0.000 0.933 22 F N 1.101 120.912 119.950 -0.231 0.000 2.628 22 F HA 0.002 4.526 4.527 -0.005 0.000 0.362 22 F C 1.518 177.070 175.800 -0.413 0.000 1.148 22 F CA 0.998 58.774 58.000 -0.373 0.000 1.352 22 F CB 0.129 38.944 39.000 -0.309 0.000 1.081 22 F HN 0.221 nan 8.300 nan 0.000 0.605 23 Q N 2.971 122.491 119.800 -0.467 0.000 2.285 23 Q HA 0.446 4.782 4.340 -0.006 0.000 0.269 23 Q C -1.648 173.982 176.000 -0.617 0.000 1.030 23 Q CA -0.674 54.909 55.803 -0.367 0.000 0.788 23 Q CB 2.183 30.790 28.738 -0.218 0.000 1.266 23 Q HN 0.444 nan 8.270 nan 0.000 0.438 24 F N 0.782 120.690 119.950 -0.071 0.000 2.518 24 F HA 0.256 4.780 4.527 -0.006 0.000 0.323 24 F C 0.489 176.192 175.800 -0.162 0.000 1.129 24 F CA -0.712 57.224 58.000 -0.106 0.000 0.920 24 F CB 1.725 40.661 39.000 -0.108 0.000 1.160 24 F HN 0.420 nan 8.300 nan 0.000 0.440 25 E N 4.743 124.960 120.200 0.029 0.000 2.028 25 E HA 0.249 4.596 4.350 -0.006 0.000 0.275 25 E C -0.216 176.325 176.600 -0.099 0.000 1.171 25 E CA -0.218 56.134 56.400 -0.081 0.000 1.186 25 E CB 0.096 29.775 29.700 -0.035 0.000 1.256 25 E HN 0.540 nan 8.360 nan 0.000 0.474 26 I N 1.965 122.375 120.570 -0.267 0.000 2.648 26 I HA 0.001 4.168 4.170 -0.006 0.000 0.284 26 I C 0.260 176.397 176.117 0.033 0.000 1.153 26 I CA 0.458 61.666 61.300 -0.153 0.000 1.426 26 I CB 0.795 38.569 38.000 -0.375 0.000 1.381 26 I HN 0.156 nan 8.210 nan 0.000 0.571 27 T N 6.588 121.243 114.554 0.168 0.000 2.864 27 T HA 0.575 4.922 4.350 -0.006 0.000 0.299 27 T C -0.510 174.392 174.700 0.336 0.000 1.011 27 T CA -0.560 61.654 62.100 0.192 0.000 0.975 27 T CB 0.634 69.559 68.868 0.096 0.000 0.962 27 T HN 0.427 nan 8.240 nan 0.000 0.448 28 F N 0.295 120.395 119.950 0.250 0.000 2.631 28 F HA 0.924 5.448 4.527 -0.006 0.000 0.328 28 F C -0.386 175.560 175.800 0.243 0.000 1.067 28 F CA -1.367 56.819 58.000 0.309 0.000 0.969 28 F CB 1.609 40.915 39.000 0.511 0.000 1.332 28 F HN 0.512 nan 8.300 nan 0.000 0.490 29 E N 0.559 120.965 120.200 0.343 0.000 2.340 29 E HA 0.705 5.051 4.350 -0.006 0.000 0.273 29 E C -1.926 174.833 176.600 0.266 0.000 0.891 29 E CA -0.825 55.665 56.400 0.150 0.000 0.757 29 E CB 2.208 31.958 29.700 0.083 0.000 1.231 29 E HN 1.056 nan 8.360 nan 0.000 0.439 30 C N 3.724 123.133 119.300 0.182 0.000 2.701 30 C HA 0.492 4.948 4.460 -0.006 0.000 0.336 30 C C 1.310 176.327 174.990 0.045 0.000 1.123 30 C CA -0.770 58.329 59.018 0.135 0.000 1.326 30 C CB -0.661 27.222 27.740 0.239 0.000 1.833 30 C HN 0.998 nan 8.230 nan 0.000 0.473 31 I N 0.454 121.002 120.570 -0.036 0.000 2.233 31 I HA 0.022 4.188 4.170 -0.006 0.000 0.243 31 I C 1.015 177.114 176.117 -0.029 0.000 1.093 31 I CA 1.000 62.270 61.300 -0.051 0.000 1.380 31 I CB -0.334 37.605 38.000 -0.100 0.000 1.067 31 I HN 0.850 nan 8.210 nan 0.000 0.413 32 E N 2.127 122.309 120.200 -0.031 0.000 2.250 32 E HA 0.290 4.637 4.350 -0.006 0.000 0.265 32 E C -0.986 175.638 176.600 0.040 0.000 1.033 32 E CA -0.725 55.674 56.400 -0.002 0.000 0.888 32 E CB 0.914 30.607 29.700 -0.011 0.000 1.151 32 E HN 0.231 nan 8.360 nan 0.000 0.412 33 D N -0.406 120.024 120.400 0.049 0.000 2.174 33 D HA 0.219 4.856 4.640 -0.006 0.000 0.245 33 D C -0.637 175.713 176.300 0.084 0.000 1.301 33 D CA 0.415 54.459 54.000 0.074 0.000 0.959 33 D CB 0.228 41.063 40.800 0.057 0.000 1.231 33 D HN 0.163 nan 8.370 nan 0.000 0.535 34 L N -0.961 120.316 121.223 0.089 0.000 2.556 34 L HA 0.327 4.663 4.340 -0.006 0.000 0.257 34 L C -1.139 175.779 176.870 0.080 0.000 0.955 34 L CA -0.477 54.428 54.840 0.108 0.000 0.850 34 L CB 1.960 44.108 42.059 0.149 0.000 1.398 34 L HN 0.511 nan 8.230 nan 0.000 0.412 35 S N 1.030 116.778 115.700 0.081 0.000 2.610 35 S HA 0.339 4.806 4.470 -0.006 0.000 0.273 35 S C 0.066 174.679 174.600 0.023 0.000 1.274 35 S CA -0.739 57.485 58.200 0.040 0.000 1.023 35 S CB 1.200 64.416 63.200 0.027 0.000 0.962 35 S HN 0.649 nan 8.310 nan 0.000 0.523 36 E N 0.941 121.140 120.200 -0.002 0.000 2.244 36 E HA -0.147 4.199 4.350 -0.006 0.000 0.243 36 E C -0.655 175.916 176.600 -0.048 0.000 1.250 36 E CA 0.378 56.767 56.400 -0.018 0.000 0.988 36 E CB -0.365 29.321 29.700 -0.023 0.000 1.095 36 E HN 0.572 nan 8.360 nan 0.000 0.454 37 D N 2.632 123.008 120.400 -0.041 0.000 2.267 37 D HA 0.107 4.744 4.640 -0.006 0.000 0.297 37 D C 0.676 176.912 176.300 -0.107 0.000 1.087 37 D CA -0.065 53.859 54.000 -0.127 0.000 0.864 37 D CB 0.293 40.978 40.800 -0.191 0.000 1.557 37 D HN 0.296 nan 8.370 nan 0.000 0.523 38 L N 0.584 121.808 121.223 0.002 0.000 2.540 38 L HA 0.372 4.708 4.340 -0.006 0.000 0.215 38 L C 0.134 176.968 176.870 -0.061 0.000 1.204 38 L CA 0.063 54.899 54.840 -0.007 0.000 0.841 38 L CB 0.380 42.447 42.059 0.013 0.000 1.420 38 L HN -0.212 nan 8.230 nan 0.000 0.519 39 E N -0.513 119.586 120.200 -0.167 0.000 2.635 39 E HA 0.206 4.553 4.350 -0.006 0.000 0.388 39 E C -2.170 174.355 176.600 -0.125 0.000 1.027 39 E CA -0.164 56.182 56.400 -0.091 0.000 0.713 39 E CB 0.132 29.789 29.700 -0.072 0.000 1.536 39 E HN 0.266 nan 8.360 nan 0.000 0.388 40 W N 3.478 124.787 121.300 0.015 0.000 2.433 40 W HA 0.595 5.251 4.660 -0.006 0.000 0.315 40 W C 0.247 176.932 176.519 0.276 0.000 1.087 40 W CA -0.630 56.795 57.345 0.133 0.000 1.205 40 W CB 1.357 30.916 29.460 0.165 0.000 1.288 40 W HN 0.137 nan 8.180 nan 0.000 0.504 41 K N 3.556 124.247 120.400 0.485 0.000 2.471 41 K HA 0.486 4.802 4.320 -0.006 0.000 0.252 41 K C -0.952 175.758 176.600 0.183 0.000 0.938 41 K CA -0.838 55.653 56.287 0.339 0.000 0.796 41 K CB 1.908 34.500 32.500 0.154 0.000 1.161 41 K HN 0.386 nan 8.250 nan 0.000 0.425 42 I N 4.913 125.500 120.570 0.028 0.000 2.297 42 I HA 0.237 4.403 4.170 -0.006 0.000 0.291 42 I C -0.323 175.709 176.117 -0.141 0.000 1.033 42 I CA -0.566 60.593 61.300 -0.236 0.000 1.253 42 I CB 0.617 38.308 38.000 -0.514 0.000 1.396 42 I HN 0.371 nan 8.210 nan 0.000 0.476 43 I N 6.687 127.180 120.570 -0.128 0.000 2.460 43 I HA 0.193 4.360 4.170 -0.006 0.000 0.298 43 I C -0.640 175.444 176.117 -0.054 0.000 0.989 43 I CA -0.441 60.821 61.300 -0.063 0.000 1.173 43 I CB 1.286 39.264 38.000 -0.037 0.000 1.338 43 I HN 0.384 nan 8.210 nan 0.000 0.456 44 Y N 6.354 126.584 120.300 -0.116 0.000 2.593 44 Y HA 0.435 4.981 4.550 -0.006 0.000 0.331 44 Y C -0.274 175.635 175.900 0.015 0.000 0.986 44 Y CA -0.817 57.247 58.100 -0.060 0.000 1.262 44 Y CB 0.782 39.233 38.460 -0.016 0.000 1.098 44 Y HN 0.280 nan 8.280 nan 0.000 0.506 45 V N 5.043 124.814 119.914 -0.238 0.000 2.153 45 V HA 0.215 4.332 4.120 -0.006 0.000 0.250 45 V C 1.094 177.018 176.094 -0.282 0.000 1.334 45 V CA 0.384 62.587 62.300 -0.163 0.000 1.249 45 V CB -0.069 31.684 31.823 -0.118 0.000 1.371 45 V HN 1.008 nan 8.190 nan 0.000 0.498 46 G N 1.395 110.047 108.800 -0.247 0.000 3.440 46 G HA2 0.228 4.185 3.960 -0.006 0.000 0.263 46 G HA3 0.228 4.185 3.960 -0.006 0.000 0.263 46 G C 0.514 175.460 174.900 0.076 0.000 1.236 46 G CA -0.042 44.955 45.100 -0.173 0.000 0.927 46 G HN 0.559 nan 8.290 nan 0.000 0.530 47 S N 0.010 115.752 115.700 0.069 0.000 2.407 47 S HA 0.467 4.933 4.470 -0.006 0.000 0.166 47 S C 1.476 176.125 174.600 0.081 0.000 1.445 47 S CA -0.054 58.221 58.200 0.124 0.000 1.260 47 S CB 0.518 63.864 63.200 0.244 0.000 1.401 47 S HN 0.615 nan 8.310 nan 0.000 0.379 48 A N 1.614 124.465 122.820 0.053 0.000 1.993 48 A HA -0.360 3.956 4.320 -0.006 0.000 0.250 48 A C 1.775 179.384 177.584 0.041 0.000 2.188 48 A CA 2.779 54.845 52.037 0.048 0.000 0.760 48 A CB -0.585 18.443 19.000 0.047 0.000 0.825 48 A HN 0.675 nan 8.150 nan 0.000 0.576 49 E N -2.226 118.003 120.200 0.048 0.000 2.251 49 E HA 0.181 4.527 4.350 -0.006 0.000 0.194 49 E C 0.446 177.048 176.600 0.004 0.000 0.964 49 E CA 0.551 56.968 56.400 0.029 0.000 0.868 49 E CB 0.372 30.094 29.700 0.036 0.000 0.828 49 E HN 0.422 nan 8.360 nan 0.000 0.481 50 S N 0.125 115.825 115.700 0.001 0.000 2.594 50 S HA 0.063 4.530 4.470 -0.006 0.000 0.296 50 S C 0.171 174.728 174.600 -0.071 0.000 1.124 50 S CA -0.680 57.471 58.200 -0.080 0.000 1.011 50 S CB 1.385 64.457 63.200 -0.213 0.000 1.016 50 S HN 0.277 nan 8.310 nan 0.000 0.485 51 E N 3.002 123.159 120.200 -0.073 0.000 2.427 51 E HA -0.060 4.286 4.350 -0.006 0.000 0.196 51 E C 1.044 177.613 176.600 -0.052 0.000 1.028 51 E CA 0.667 57.044 56.400 -0.038 0.000 0.864 51 E CB 0.007 29.690 29.700 -0.028 0.000 0.813 51 E HN 0.801 nan 8.360 nan 0.000 0.514 52 E N -0.050 120.057 120.200 -0.155 0.000 2.409 52 E HA -0.123 4.224 4.350 -0.006 0.000 0.198 52 E C -0.273 176.315 176.600 -0.021 0.000 1.024 52 E CA 0.625 56.926 56.400 -0.165 0.000 0.861 52 E CB 0.050 29.563 29.700 -0.311 0.000 0.788 52 E HN 0.456 nan 8.360 nan 0.000 0.521 53 Y N 1.522 121.845 120.300 0.039 0.000 2.726 53 Y HA 0.240 4.787 4.550 -0.006 0.000 0.367 53 Y C -0.925 175.019 175.900 0.072 0.000 1.038 53 Y CA -1.319 56.815 58.100 0.057 0.000 1.174 53 Y CB 0.408 38.905 38.460 0.063 0.000 1.265 53 Y HN -0.014 nan 8.280 nan 0.000 0.622 54 D N 0.139 120.665 120.400 0.209 0.000 2.927 54 D HA 0.142 4.778 4.640 -0.006 0.000 0.219 54 D C -1.229 175.156 176.300 0.141 0.000 1.248 54 D CA -0.857 53.245 54.000 0.169 0.000 0.861 54 D CB 1.495 42.353 40.800 0.096 0.000 1.677 54 D HN 0.381 nan 8.370 nan 0.000 0.511 55 Q N -0.304 119.590 119.800 0.157 0.000 2.226 55 Q HA 0.586 4.922 4.340 -0.006 0.000 0.256 55 Q C 0.255 176.304 176.000 0.081 0.000 0.962 55 Q CA -1.339 54.528 55.803 0.107 0.000 0.887 55 Q CB 2.520 31.312 28.738 0.091 0.000 1.282 55 Q HN 0.435 nan 8.270 nan 0.000 0.449 56 V N 1.400 121.348 119.914 0.057 0.000 2.432 56 V HA 0.208 4.325 4.120 -0.006 0.000 0.275 56 V C 0.399 176.517 176.094 0.040 0.000 1.043 56 V CA -0.251 62.075 62.300 0.043 0.000 0.925 56 V CB 0.188 32.042 31.823 0.051 0.000 0.985 56 V HN 0.901 nan 8.190 nan 0.000 0.466 57 L N 2.832 124.063 121.223 0.013 0.000 2.298 57 L HA 0.524 4.861 4.340 -0.006 0.000 0.209 57 L C 0.682 177.596 176.870 0.074 0.000 1.084 57 L CA 0.587 55.434 54.840 0.011 0.000 0.816 57 L CB -0.091 41.928 42.059 -0.068 0.000 0.967 57 L HN 0.793 nan 8.230 nan 0.000 0.460 58 D N -1.878 118.602 120.400 0.133 0.000 2.663 58 D HA 0.268 4.904 4.640 -0.006 0.000 0.233 58 D C -1.336 175.165 176.300 0.335 0.000 1.240 58 D CA -0.208 53.939 54.000 0.245 0.000 0.774 58 D CB 2.027 43.039 40.800 0.352 0.000 1.443 58 D HN -0.194 nan 8.370 nan 0.000 0.441 59 S N 1.153 116.997 115.700 0.241 0.000 2.473 59 S HA 0.768 5.234 4.470 -0.006 0.000 0.307 59 S C -1.429 173.243 174.600 0.119 0.000 1.094 59 S CA -0.447 57.866 58.200 0.189 0.000 1.070 59 S CB 0.931 64.197 63.200 0.110 0.000 1.019 59 S HN 0.319 nan 8.310 nan 0.000 0.480 60 V N 4.909 124.871 119.914 0.080 0.000 2.623 60 V HA 0.501 4.617 4.120 -0.006 0.000 0.304 60 V C -0.944 175.164 176.094 0.024 0.000 1.054 60 V CA -0.782 61.499 62.300 -0.031 0.000 0.882 60 V CB 1.452 33.118 31.823 -0.261 0.000 1.002 60 V HN 0.770 nan 8.190 nan 0.000 0.424 61 L N 4.822 126.039 121.223 -0.009 0.000 2.397 61 L HA 0.387 4.723 4.340 -0.006 0.000 0.263 61 L C 0.003 176.859 176.870 -0.023 0.000 1.136 61 L CA 0.058 54.895 54.840 -0.004 0.000 1.019 61 L CB 1.099 43.149 42.059 -0.014 0.000 1.352 61 L HN 0.545 nan 8.230 nan 0.000 0.420 62 V N 2.440 122.359 119.914 0.009 0.000 2.508 62 V HA 0.772 4.889 4.120 -0.006 0.000 0.281 62 V C 0.826 176.920 176.094 0.000 0.000 1.041 62 V CA 0.065 62.348 62.300 -0.029 0.000 1.016 62 V CB 0.528 32.343 31.823 -0.013 0.000 0.984 62 V HN 0.847 nan 8.190 nan 0.000 0.478 63 G N 6.205 114.996 108.800 -0.016 0.000 2.379 63 G HA2 0.157 4.114 3.960 -0.006 0.000 0.609 63 G HA3 0.157 4.114 3.960 -0.006 0.000 0.609 63 G C -3.329 171.564 174.900 -0.012 0.000 1.484 63 G CA -0.889 44.213 45.100 0.004 0.000 0.921 63 G HN 0.603 nan 8.290 nan 0.000 0.658 64 P HA 0.662 nan 4.420 nan 0.000 0.277 64 P C -0.667 176.634 177.300 0.002 0.000 1.240 64 P CA -0.480 62.627 63.100 0.012 0.000 0.798 64 P CB 2.042 33.749 31.700 0.012 0.000 0.979 65 V N 3.578 123.505 119.914 0.022 0.000 2.808 65 V HA 0.374 4.490 4.120 -0.006 0.000 0.308 65 V C -2.306 173.827 176.094 0.065 0.000 1.099 65 V CA -1.985 60.306 62.300 -0.015 0.000 0.920 65 V CB 2.604 34.403 31.823 -0.040 0.000 1.014 65 V HN 0.583 nan 8.190 nan 0.000 0.425 66 P HA 0.306 nan 4.420 nan 0.000 0.274 66 P C -0.443 176.999 177.300 0.237 0.000 1.246 66 P CA -0.151 63.041 63.100 0.154 0.000 0.795 66 P CB 0.815 32.600 31.700 0.143 0.000 1.006 67 A N 0.712 123.614 122.820 0.136 0.000 2.507 67 A HA 0.462 4.779 4.320 -0.006 0.000 0.235 67 A C 1.000 178.621 177.584 0.062 0.000 1.070 67 A CA 1.198 53.293 52.037 0.098 0.000 0.768 67 A CB -1.428 17.597 19.000 0.041 0.000 1.011 67 A HN 0.967 nan 8.150 nan 0.000 0.502 68 G N 0.292 109.092 108.800 -0.000 0.000 2.416 68 G HA2 0.012 3.968 3.960 -0.006 0.000 0.203 68 G HA3 0.012 3.968 3.960 -0.006 0.000 0.203 68 G C -0.201 174.526 174.900 -0.289 0.000 1.227 68 G CA 0.053 45.076 45.100 -0.127 0.000 1.041 68 G HN 1.014 nan 8.290 nan 0.000 0.546 69 R N 0.390 120.600 120.500 -0.482 0.000 2.460 69 R HA 0.650 4.986 4.340 -0.006 0.000 0.303 69 R C -0.949 174.834 176.300 -0.861 0.000 0.968 69 R CA -0.719 55.089 56.100 -0.487 0.000 0.889 69 R CB 0.781 30.925 30.300 -0.260 0.000 1.123 69 R HN 0.676 nan 8.270 nan 0.000 0.455 70 H N 3.929 122.734 119.070 -0.442 0.000 2.759 70 H HA 0.270 4.823 4.556 -0.005 0.000 0.354 70 H C -0.878 174.176 175.328 -0.456 0.000 1.074 70 H CA -0.678 55.053 56.048 -0.529 0.000 1.226 70 H CB 2.036 31.311 29.762 -0.813 0.000 1.648 70 H HN 0.322 nan 8.280 nan 0.000 0.529 71 M N 4.619 124.200 119.600 -0.032 0.000 2.465 71 M HA 0.462 4.939 4.480 -0.006 0.000 0.316 71 M C -1.801 174.629 176.300 0.217 0.000 1.121 71 M CA -0.866 54.474 55.300 0.066 0.000 0.934 71 M CB 1.473 34.085 32.600 0.021 0.000 1.692 71 M HN 0.607 nan 8.290 nan 0.000 0.444 72 F N 3.176 123.141 119.950 0.026 0.000 2.665 72 F HA 0.702 5.227 4.527 -0.005 0.000 0.308 72 F C -1.914 173.901 175.800 0.024 0.000 1.112 72 F CA -1.100 56.911 58.000 0.020 0.000 0.972 72 F CB 0.495 39.506 39.000 0.017 0.000 1.295 72 F HN 0.296 nan 8.300 nan 0.000 0.440 73 V N 2.294 122.093 119.914 -0.192 0.000 2.607 73 V HA 0.331 4.447 4.120 -0.006 0.000 0.289 73 V C -0.533 175.423 176.094 -0.229 0.000 1.053 73 V CA -0.477 61.671 62.300 -0.253 0.000 0.996 73 V CB 1.365 33.164 31.823 -0.040 0.000 0.995 73 V HN 0.855 nan 8.190 nan 0.000 0.476 74 F N 3.262 123.007 119.950 -0.342 0.000 2.359 74 F HA 0.364 4.888 4.527 -0.006 0.000 0.370 74 F C 0.589 176.423 175.800 0.057 0.000 1.077 74 F CA -0.714 57.233 58.000 -0.088 0.000 1.136 74 F CB 0.654 39.589 39.000 -0.109 0.000 1.387 74 F HN 0.556 nan 8.300 nan 0.000 0.468 75 Q N 3.688 123.758 119.800 0.449 0.000 2.352 75 Q HA 0.522 4.858 4.340 -0.006 0.000 0.260 75 Q C -0.909 175.304 176.000 0.355 0.000 0.976 75 Q CA 0.041 56.012 55.803 0.280 0.000 0.881 75 Q CB 1.765 30.611 28.738 0.181 0.000 1.235 75 Q HN 0.776 nan 8.270 nan 0.000 0.419 76 A N 3.593 126.524 122.820 0.185 0.000 2.500 76 A HA 0.343 4.660 4.320 -0.006 0.000 0.291 76 A C -1.171 176.486 177.584 0.122 0.000 1.048 76 A CA -0.931 51.197 52.037 0.150 0.000 0.791 76 A CB 0.734 19.749 19.000 0.026 0.000 1.309 76 A HN 0.671 nan 8.150 nan 0.000 0.397 77 D N 1.461 121.918 120.400 0.094 0.000 2.406 77 D HA 0.379 5.015 4.640 -0.006 0.000 0.234 77 D C 0.890 177.230 176.300 0.067 0.000 1.196 77 D CA 1.396 55.433 54.000 0.062 0.000 0.881 77 D CB 0.572 41.397 40.800 0.042 0.000 1.205 77 D HN 0.881 nan 8.370 nan 0.000 0.453 78 A N 1.561 124.377 122.820 -0.006 0.000 2.302 78 A HA 0.500 4.817 4.320 -0.006 0.000 0.285 78 A C -2.169 175.297 177.584 -0.197 0.000 1.105 78 A CA -1.238 50.730 52.037 -0.115 0.000 0.816 78 A CB 0.099 18.861 19.000 -0.395 0.000 1.067 78 A HN 0.437 nan 8.150 nan 0.000 0.489 79 P HA 0.008 nan 4.420 nan 0.000 0.268 79 P C -0.669 176.514 177.300 -0.195 0.000 1.204 79 P CA -0.205 62.682 63.100 -0.355 0.000 0.768 79 P CB 0.276 31.396 31.700 -0.967 0.000 0.842 80 N N 4.803 123.444 118.700 -0.099 0.000 2.416 80 N HA 0.051 4.787 4.740 -0.006 0.000 0.265 80 N C -1.649 173.785 175.510 -0.126 0.000 1.195 80 N CA -1.920 51.094 53.050 -0.061 0.000 0.943 80 N CB 0.091 38.565 38.487 -0.022 0.000 1.115 80 N HN 0.147 nan 8.380 nan 0.000 0.481 81 P HA -0.070 nan 4.420 nan 0.000 0.218 81 P C 1.217 178.337 177.300 -0.300 0.000 1.148 81 P CA 1.191 63.906 63.100 -0.642 0.000 0.822 81 P CB 0.007 31.015 31.700 -1.154 0.000 0.784 82 G N 0.495 109.203 108.800 -0.154 0.000 2.553 82 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.218 82 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.218 82 G C 1.102 175.962 174.900 -0.068 0.000 1.195 82 G CA 0.786 45.844 45.100 -0.070 0.000 0.779 82 G HN 0.274 nan 8.290 nan 0.000 0.577 83 L N 0.566 121.753 121.223 -0.061 0.000 2.693 83 L HA 0.346 4.683 4.340 -0.006 0.000 0.242 83 L C 0.241 177.064 176.870 -0.078 0.000 1.157 83 L CA -0.113 54.688 54.840 -0.065 0.000 0.929 83 L CB -0.264 41.792 42.059 -0.005 0.000 1.103 83 L HN 0.112 nan 8.230 nan 0.000 0.430 84 I N 0.938 121.473 120.570 -0.057 0.000 2.378 84 I HA 0.333 4.499 4.170 -0.006 0.000 0.291 84 I C -2.148 173.978 176.117 0.015 0.000 0.992 84 I CA -2.015 59.296 61.300 0.019 0.000 1.154 84 I CB 1.961 40.024 38.000 0.105 0.000 1.315 84 I HN -0.125 nan 8.210 nan 0.000 0.448 85 P HA 0.194 nan 4.420 nan 0.000 0.278 85 P C -0.515 176.810 177.300 0.042 0.000 1.238 85 P CA -0.431 62.652 63.100 -0.028 0.000 0.794 85 P CB 0.700 32.361 31.700 -0.065 0.000 0.955 86 D N 2.817 123.234 120.400 0.028 0.000 2.349 86 D HA -0.299 4.337 4.640 -0.006 0.000 0.215 86 D C 1.745 178.038 176.300 -0.010 0.000 1.075 86 D CA 1.863 55.871 54.000 0.012 0.000 0.934 86 D CB -1.628 39.177 40.800 0.009 0.000 1.234 86 D HN 0.334 nan 8.370 nan 0.000 0.492 87 A N -0.462 122.357 122.820 -0.002 0.000 2.148 87 A HA -0.232 4.085 4.320 -0.006 0.000 0.222 87 A C 1.819 179.402 177.584 -0.002 0.000 1.161 87 A CA 1.997 54.031 52.037 -0.005 0.000 0.662 87 A CB -0.738 18.267 19.000 0.009 0.000 0.799 87 A HN 0.406 nan 8.150 nan 0.000 0.466 88 D N -1.319 119.092 120.400 0.019 0.000 2.325 88 D HA 0.403 5.039 4.640 -0.006 0.000 0.225 88 D C 1.379 177.708 176.300 0.048 0.000 1.096 88 D CA 0.736 54.762 54.000 0.044 0.000 0.844 88 D CB 0.308 41.154 40.800 0.077 0.000 0.925 88 D HN 0.428 nan 8.370 nan 0.000 0.513 89 A N -0.416 122.396 122.820 -0.014 0.000 2.085 89 A HA 0.140 4.457 4.320 -0.006 0.000 0.208 89 A C 0.900 178.384 177.584 -0.167 0.000 1.191 89 A CA 0.226 52.224 52.037 -0.065 0.000 0.799 89 A CB 0.757 19.628 19.000 -0.215 0.000 0.877 89 A HN 0.070 nan 8.150 nan 0.000 0.473 90 V N 0.604 120.407 119.914 -0.186 0.000 2.266 90 V HA 0.662 4.778 4.120 -0.006 0.000 0.266 90 V C 0.400 176.418 176.094 -0.126 0.000 1.036 90 V CA 0.242 62.395 62.300 -0.246 0.000 0.828 90 V CB -0.224 31.383 31.823 -0.360 0.000 1.081 90 V HN 0.668 nan 8.190 nan 0.000 0.449 91 G N 1.807 110.569 108.800 -0.063 0.000 2.435 91 G HA2 0.471 4.427 3.960 -0.006 0.000 0.296 91 G HA3 0.471 4.427 3.960 -0.006 0.000 0.296 91 G C -1.366 173.549 174.900 0.024 0.000 1.240 91 G CA -0.475 44.613 45.100 -0.020 0.000 0.872 91 G HN 0.148 nan 8.290 nan 0.000 0.480 92 V N 1.372 121.309 119.914 0.038 0.000 2.546 92 V HA 0.653 4.770 4.120 -0.006 0.000 0.284 92 V C 0.929 177.078 176.094 0.092 0.000 1.050 92 V CA 0.681 63.029 62.300 0.080 0.000 0.981 92 V CB 0.750 32.616 31.823 0.072 0.000 0.990 92 V HN 1.279 nan 8.190 nan 0.000 0.474 93 T N 1.625 116.241 114.554 0.104 0.000 2.626 93 T HA 0.782 5.128 4.350 -0.006 0.000 0.279 93 T C -0.863 173.837 174.700 -0.000 0.000 0.983 93 T CA -0.744 61.364 62.100 0.012 0.000 1.059 93 T CB 1.784 70.576 68.868 -0.126 0.000 1.396 93 T HN 0.302 nan 8.240 nan 0.000 0.519 94 V N 1.083 120.888 119.914 -0.182 0.000 2.656 94 V HA 0.659 4.776 4.120 -0.006 0.000 0.307 94 V C -0.381 175.583 176.094 -0.216 0.000 1.051 94 V CA -0.807 61.384 62.300 -0.181 0.000 0.893 94 V CB 1.779 33.482 31.823 -0.200 0.000 0.999 94 V HN 0.923 nan 8.190 nan 0.000 0.426 95 V N 4.680 124.557 119.914 -0.062 0.000 2.630 95 V HA 0.620 4.737 4.120 -0.006 0.000 0.305 95 V C -0.366 175.663 176.094 -0.108 0.000 1.046 95 V CA -0.731 61.550 62.300 -0.031 0.000 0.934 95 V CB 1.757 33.691 31.823 0.185 0.000 1.003 95 V HN 0.631 nan 8.190 nan 0.000 0.451 96 L N 4.000 125.122 121.223 -0.167 0.000 2.385 96 L HA 0.609 4.946 4.340 -0.006 0.000 0.273 96 L C -1.114 175.606 176.870 -0.249 0.000 0.990 96 L CA -0.500 54.229 54.840 -0.185 0.000 0.821 96 L CB 2.210 44.186 42.059 -0.138 0.000 1.279 96 L HN 0.490 nan 8.230 nan 0.000 0.412 97 I N 2.271 122.680 120.570 -0.268 0.000 2.321 97 I HA 0.339 4.506 4.170 -0.006 0.000 0.291 97 I C 0.512 176.602 176.117 -0.046 0.000 0.998 97 I CA 0.133 61.329 61.300 -0.174 0.000 1.227 97 I CB 2.011 39.901 38.000 -0.184 0.000 1.368 97 I HN 0.625 nan 8.210 nan 0.000 0.466 98 T N 2.015 116.579 114.554 0.016 0.000 2.950 98 T HA 0.644 4.990 4.350 -0.006 0.000 0.288 98 T C -0.692 173.932 174.700 -0.126 0.000 1.035 98 T CA -0.785 61.276 62.100 -0.065 0.000 1.028 98 T CB 1.750 70.585 68.868 -0.054 0.000 1.109 98 T HN 0.576 nan 8.240 nan 0.000 0.514 99 C N 1.344 120.366 119.300 -0.463 0.000 2.547 99 C HA 0.802 5.258 4.460 -0.006 0.000 0.313 99 C C -0.129 174.543 174.990 -0.530 0.000 1.191 99 C CA -0.070 58.459 59.018 -0.816 0.000 1.474 99 C CB 0.914 27.593 27.740 -1.769 0.000 2.081 99 C HN 1.093 nan 8.230 nan 0.000 0.476 100 T N 3.755 118.186 114.554 -0.204 0.000 2.885 100 T HA 0.516 4.862 4.350 -0.006 0.000 0.285 100 T C -1.699 173.130 174.700 0.215 0.000 1.019 100 T CA -0.089 62.067 62.100 0.093 0.000 1.010 100 T CB 1.182 70.041 68.868 -0.015 0.000 1.022 100 T HN 0.604 nan 8.240 nan 0.000 0.466 101 Y N 3.510 123.823 120.300 0.021 0.000 2.332 101 Y HA 0.435 4.983 4.550 -0.003 0.000 0.326 101 Y C 0.207 175.983 175.900 -0.208 0.000 0.978 101 Y CA -0.882 57.102 58.100 -0.193 0.000 1.205 101 Y CB 0.587 38.717 38.460 -0.549 0.000 1.131 101 Y HN 0.687 nan 8.280 nan 0.000 0.462 102 R N 4.936 125.067 120.500 -0.615 0.000 2.837 102 R HA -0.231 4.106 4.340 -0.006 0.000 0.264 102 R C 1.097 177.250 176.300 -0.245 0.000 0.906 102 R CA 1.089 56.906 56.100 -0.473 0.000 0.711 102 R CB -1.627 28.302 30.300 -0.618 0.000 1.701 102 R HN 1.392 nan 8.270 nan 0.000 0.514 103 G N 0.592 109.290 108.800 -0.170 0.000 2.382 103 G HA2 -0.414 3.543 3.960 -0.006 0.000 0.259 103 G HA3 -0.414 3.543 3.960 -0.006 0.000 0.259 103 G C 0.192 175.029 174.900 -0.106 0.000 1.009 103 G CA 1.098 46.127 45.100 -0.119 0.000 0.625 103 G HN 0.508 nan 8.290 nan 0.000 0.541 104 Q N 0.758 120.493 119.800 -0.109 0.000 2.303 104 Q HA 0.593 4.929 4.340 -0.006 0.000 0.257 104 Q C -0.019 176.002 176.000 0.034 0.000 0.941 104 Q CA -0.273 55.473 55.803 -0.095 0.000 0.931 104 Q CB 1.170 29.805 28.738 -0.173 0.000 1.215 104 Q HN 0.498 nan 8.270 nan 0.000 0.437 105 E N 2.085 122.280 120.200 -0.009 0.000 2.344 105 E HA 0.124 4.470 4.350 -0.006 0.000 0.270 105 E C -0.448 176.335 176.600 0.305 0.000 1.021 105 E CA 0.079 56.537 56.400 0.096 0.000 0.887 105 E CB 0.415 30.119 29.700 0.006 0.000 0.997 105 E HN 0.687 nan 8.360 nan 0.000 0.429 106 F N 3.810 123.939 119.950 0.299 0.000 2.915 106 F HA 0.438 4.961 4.527 -0.006 0.000 0.347 106 F C -0.408 175.517 175.800 0.208 0.000 1.104 106 F CA -0.647 57.569 58.000 0.359 0.000 1.126 106 F CB 0.838 39.852 39.000 0.024 0.000 1.145 106 F HN 0.237 nan 8.300 nan 0.000 0.541 107 I N 2.218 122.484 120.570 -0.508 0.000 2.675 107 I HA 0.405 4.572 4.170 -0.006 0.000 0.284 107 I C -1.557 174.275 176.117 -0.475 0.000 1.285 107 I CA -0.290 60.651 61.300 -0.599 0.000 1.079 107 I CB 1.728 39.423 38.000 -0.509 0.000 1.318 107 I HN 0.220 nan 8.210 nan 0.000 0.439 108 R N 5.469 125.656 120.500 -0.523 0.000 2.346 108 R HA 0.718 5.055 4.340 -0.006 0.000 0.311 108 R C -1.590 174.542 176.300 -0.280 0.000 0.983 108 R CA -0.288 55.613 56.100 -0.332 0.000 0.880 108 R CB 1.588 31.679 30.300 -0.349 0.000 1.100 108 R HN 0.391 nan 8.270 nan 0.000 0.453 109 V N 4.348 124.129 119.914 -0.221 0.000 2.380 109 V HA 0.511 4.627 4.120 -0.006 0.000 0.286 109 V C 0.280 176.193 176.094 -0.301 0.000 1.015 109 V CA -0.666 61.489 62.300 -0.242 0.000 0.834 109 V CB 1.612 33.342 31.823 -0.155 0.000 1.009 109 V HN 0.939 nan 8.190 nan 0.000 0.428 110 G N 3.208 111.767 108.800 -0.401 0.000 2.425 110 G HA2 0.595 4.551 3.960 -0.006 0.000 0.302 110 G HA3 0.595 4.551 3.960 -0.006 0.000 0.302 110 G C -1.480 173.032 174.900 -0.648 0.000 1.159 110 G CA -0.280 44.553 45.100 -0.444 0.000 0.865 110 G HN 0.554 nan 8.290 nan 0.000 0.515 111 Y N 0.062 120.185 120.300 -0.295 0.000 2.307 111 Y HA 0.245 4.791 4.550 -0.006 0.000 0.323 111 Y C -0.689 175.082 175.900 -0.215 0.000 1.100 111 Y CA -0.827 57.182 58.100 -0.153 0.000 1.140 111 Y CB 1.618 40.104 38.460 0.043 0.000 1.159 111 Y HN 0.562 nan 8.280 nan 0.000 0.436 112 Y N 2.689 123.092 120.300 0.172 0.000 2.511 112 Y HA 0.381 4.928 4.550 -0.005 0.000 0.332 112 Y C 0.086 176.081 175.900 0.158 0.000 1.177 112 Y CA -0.286 57.885 58.100 0.118 0.000 1.422 112 Y CB 0.587 39.086 38.460 0.065 0.000 1.271 112 Y HN 0.178 nan 8.280 nan 0.000 0.550 113 V N 3.080 123.154 119.914 0.267 0.000 2.531 113 V HA 0.265 4.382 4.120 -0.006 0.000 0.301 113 V C -0.759 175.436 176.094 0.169 0.000 1.034 113 V CA -1.129 61.301 62.300 0.216 0.000 0.865 113 V CB 1.765 33.736 31.823 0.247 0.000 0.995 113 V HN 0.686 nan 8.190 nan 0.000 0.424 114 N N 3.938 122.716 118.700 0.130 0.000 2.511 114 N HA 0.293 5.029 4.740 -0.006 0.000 0.249 114 N C -0.702 174.847 175.510 0.064 0.000 0.971 114 N CA -0.252 52.848 53.050 0.083 0.000 0.938 114 N CB 0.684 39.207 38.487 0.059 0.000 1.131 114 N HN 0.662 nan 8.380 nan 0.000 0.505 115 N N 2.678 121.411 118.700 0.055 0.000 2.462 115 N HA 0.151 4.887 4.740 -0.006 0.000 0.242 115 N C -0.767 174.677 175.510 -0.111 0.000 1.010 115 N CA -0.226 52.836 53.050 0.021 0.000 0.939 115 N CB 1.274 39.808 38.487 0.079 0.000 1.127 115 N HN 0.560 nan 8.380 nan 0.000 0.509 116 E N 0.943 121.076 120.200 -0.111 0.000 2.339 116 E HA 0.382 4.728 4.350 -0.006 0.000 0.262 116 E C -1.108 175.375 176.600 -0.196 0.000 0.934 116 E CA -0.692 55.610 56.400 -0.164 0.000 0.802 116 E CB 1.201 30.870 29.700 -0.051 0.000 1.275 116 E HN 0.291 nan 8.360 nan 0.000 0.427 117 Y N 0.223 120.501 120.300 -0.037 0.000 2.319 117 Y HA 0.126 4.673 4.550 -0.006 0.000 0.328 117 Y C 1.714 177.605 175.900 -0.015 0.000 1.133 117 Y CA 0.050 58.129 58.100 -0.034 0.000 1.265 117 Y CB 1.469 39.902 38.460 -0.045 0.000 1.218 117 Y HN 0.505 nan 8.280 nan 0.000 0.508 118 T N 1.272 115.922 114.554 0.161 0.000 3.009 118 T HA -0.005 4.342 4.350 -0.006 0.000 0.258 118 T C 0.454 175.198 174.700 0.073 0.000 1.063 118 T CA 0.375 62.528 62.100 0.089 0.000 1.139 118 T CB -0.066 68.842 68.868 0.068 0.000 0.890 118 T HN 0.616 nan 8.240 nan 0.000 0.471 119 E N 1.276 121.521 120.200 0.074 0.000 2.404 119 E HA 0.083 4.429 4.350 -0.006 0.000 0.261 119 E C 1.387 177.997 176.600 0.018 0.000 1.074 119 E CA 0.328 56.744 56.400 0.027 0.000 0.917 119 E CB 1.094 30.789 29.700 -0.009 0.000 0.965 119 E HN 0.379 nan 8.360 nan 0.000 0.433 120 T N -0.373 114.183 114.554 0.002 0.000 2.851 120 T HA -0.096 4.251 4.350 -0.006 0.000 0.262 120 T C 1.261 175.956 174.700 -0.009 0.000 1.043 120 T CA 0.847 62.949 62.100 0.002 0.000 1.140 120 T CB 0.140 69.007 68.868 -0.000 0.000 0.872 120 T HN 0.335 nan 8.240 nan 0.000 0.446 121 E N 0.474 120.657 120.200 -0.029 0.000 2.122 121 E HA 0.098 4.444 4.350 -0.006 0.000 0.190 121 E C 2.183 178.743 176.600 -0.067 0.000 0.977 121 E CA 0.550 56.925 56.400 -0.042 0.000 0.820 121 E CB -0.116 29.555 29.700 -0.050 0.000 0.770 121 E HN 0.422 nan 8.360 nan 0.000 0.462 122 L N 0.762 121.918 121.223 -0.112 0.000 2.131 122 L HA -0.048 4.288 4.340 -0.006 0.000 0.206 122 L C 2.477 179.281 176.870 -0.109 0.000 1.087 122 L CA 0.838 55.544 54.840 -0.224 0.000 0.767 122 L CB -0.208 41.558 42.059 -0.488 0.000 0.917 122 L HN -0.063 nan 8.230 nan 0.000 0.441 123 R N 0.192 120.709 120.500 0.029 0.000 2.193 123 R HA -0.154 4.182 4.340 -0.006 0.000 0.229 123 R C 1.905 178.254 176.300 0.083 0.000 1.110 123 R CA 1.182 57.372 56.100 0.150 0.000 0.988 123 R CB -0.059 30.313 30.300 0.120 0.000 0.871 123 R HN 0.517 nan 8.270 nan 0.000 0.458 124 E N 0.169 120.387 120.200 0.030 0.000 2.028 124 E HA -0.163 4.183 4.350 -0.006 0.000 0.191 124 E C -0.034 176.574 176.600 0.015 0.000 0.988 124 E CA 1.490 57.899 56.400 0.015 0.000 0.799 124 E CB -0.045 29.654 29.700 -0.002 0.000 0.755 124 E HN 0.477 nan 8.360 nan 0.000 0.447 125 N N 0.593 119.292 118.700 -0.002 0.000 2.757 125 N HA 0.190 4.926 4.740 -0.006 0.000 0.296 125 N C -2.801 172.700 175.510 -0.015 0.000 1.874 125 N CA -1.301 51.744 53.050 -0.008 0.000 0.885 125 N CB 0.640 39.113 38.487 -0.023 0.000 1.242 125 N HN -0.113 nan 8.380 nan 0.000 0.488 126 P HA 0.020 nan 4.420 nan 0.000 0.256 126 P C -1.946 175.381 177.300 0.045 0.000 1.173 126 P CA -0.398 62.779 63.100 0.128 0.000 0.768 126 P CB -0.170 31.678 31.700 0.246 0.000 0.758 127 P HA -0.059 nan 4.420 nan 0.000 0.266 127 P C 1.229 178.532 177.300 0.004 0.000 1.193 127 P CA -0.101 62.983 63.100 -0.026 0.000 0.770 127 P CB 0.686 32.346 31.700 -0.066 0.000 0.836 128 V N 1.620 121.532 119.914 -0.003 0.000 2.250 128 V HA -0.233 3.883 4.120 -0.006 0.000 0.250 128 V C 1.380 177.473 176.094 -0.003 0.000 1.060 128 V CA 1.944 64.244 62.300 -0.001 0.000 1.030 128 V CB -1.171 30.652 31.823 -0.001 0.000 0.643 128 V HN 0.582 nan 8.190 nan 0.000 0.445 129 K N 1.405 121.804 120.400 -0.002 0.000 2.262 129 K HA 0.311 4.627 4.320 -0.006 0.000 0.282 129 K C -2.660 173.928 176.600 -0.020 0.000 1.066 129 K CA -2.064 54.223 56.287 0.000 0.000 0.901 129 K CB 0.985 33.496 32.500 0.018 0.000 1.089 129 K HN 0.181 nan 8.250 nan 0.000 0.476 130 P HA -0.020 nan 4.420 nan 0.000 0.262 130 P C -1.002 176.139 177.300 -0.265 0.000 1.199 130 P CA -0.027 62.912 63.100 -0.268 0.000 0.763 130 P CB 0.549 31.893 31.700 -0.593 0.000 0.790 131 D N 3.058 123.397 120.400 -0.101 0.000 2.767 131 D HA 0.117 4.753 4.640 -0.006 0.000 0.241 131 D C 0.744 177.070 176.300 0.044 0.000 1.187 131 D CA -0.511 53.505 54.000 0.027 0.000 0.999 131 D CB -0.638 40.186 40.800 0.040 0.000 1.042 131 D HN 0.120 nan 8.370 nan 0.000 0.510 132 F N 0.649 120.563 119.950 -0.061 0.000 2.135 132 F HA -0.322 4.202 4.527 -0.005 0.000 0.300 132 F C 2.590 178.416 175.800 0.043 0.000 1.074 132 F CA 1.116 58.945 58.000 -0.286 0.000 1.262 132 F CB -0.672 37.907 39.000 -0.702 0.000 1.013 132 F HN 0.213 nan 8.300 nan 0.000 0.489 133 S N -0.037 115.932 115.700 0.448 0.000 2.368 133 S HA -0.242 4.224 4.470 -0.006 0.000 0.226 133 S C 1.932 176.690 174.600 0.263 0.000 1.044 133 S CA 1.569 60.010 58.200 0.402 0.000 1.062 133 S CB -0.328 63.032 63.200 0.267 0.000 0.931 133 S HN 0.303 nan 8.310 nan 0.000 0.440 134 K N 0.873 121.394 120.400 0.201 0.000 2.365 134 K HA 0.179 4.495 4.320 -0.006 0.000 0.199 134 K C 1.021 177.783 176.600 0.269 0.000 1.045 134 K CA 0.080 56.478 56.287 0.185 0.000 0.962 134 K CB -0.571 31.980 32.500 0.086 0.000 0.759 134 K HN 0.374 nan 8.250 nan 0.000 0.469 135 L N 0.749 122.099 121.223 0.212 0.000 2.394 135 L HA -0.073 4.263 4.340 -0.006 0.000 0.229 135 L C 0.366 177.302 176.870 0.110 0.000 1.225 135 L CA 0.146 55.019 54.840 0.055 0.000 0.829 135 L CB 0.187 42.140 42.059 -0.178 0.000 1.195 135 L HN 0.118 nan 8.230 nan 0.000 0.548 136 Q N 0.687 120.525 119.800 0.064 0.000 2.380 136 Q HA 0.238 4.575 4.340 -0.006 0.000 0.245 136 Q C -1.122 174.909 176.000 0.052 0.000 0.893 136 Q CA -0.577 55.268 55.803 0.070 0.000 0.922 136 Q CB 0.963 29.733 28.738 0.053 0.000 1.432 136 Q HN 0.449 nan 8.270 nan 0.000 0.434 137 R N 3.717 124.239 120.500 0.036 0.000 2.235 137 R HA 0.330 4.667 4.340 -0.006 0.000 0.338 137 R C -1.051 175.229 176.300 -0.032 0.000 1.087 137 R CA -0.101 56.001 56.100 0.005 0.000 0.948 137 R CB 0.295 30.535 30.300 -0.100 0.000 1.099 137 R HN 0.835 nan 8.270 nan 0.000 0.483 138 N N 5.716 124.419 118.700 0.005 0.000 2.437 138 N HA 0.149 4.886 4.740 -0.006 0.000 0.243 138 N C -0.418 175.109 175.510 0.027 0.000 1.041 138 N CA -0.479 52.572 53.050 0.003 0.000 0.940 138 N CB 0.631 39.128 38.487 0.017 0.000 1.133 138 N HN 0.502 nan 8.380 nan 0.000 0.506 139 I N 3.989 124.558 120.570 -0.003 0.000 2.474 139 I HA 0.047 4.213 4.170 -0.006 0.000 0.287 139 I C 0.385 176.543 176.117 0.068 0.000 1.048 139 I CA -0.616 60.707 61.300 0.040 0.000 1.383 139 I CB 1.100 39.072 38.000 -0.046 0.000 1.412 139 I HN 0.394 nan 8.210 nan 0.000 0.531 140 L N 6.395 127.714 121.223 0.159 0.000 2.423 140 L HA 0.298 4.634 4.340 -0.006 0.000 0.249 140 L C 1.510 178.515 176.870 0.226 0.000 1.276 140 L CA -0.299 54.644 54.840 0.171 0.000 1.199 140 L CB -0.178 41.996 42.059 0.191 0.000 1.407 140 L HN 0.790 nan 8.230 nan 0.000 0.410 141 A N 1.215 124.118 122.820 0.138 0.000 1.873 141 A HA -0.231 4.086 4.320 -0.006 0.000 0.218 141 A C 2.487 180.208 177.584 0.228 0.000 1.193 141 A CA 2.268 54.404 52.037 0.165 0.000 0.629 141 A CB -0.508 18.526 19.000 0.056 0.000 0.826 141 A HN 0.628 nan 8.150 nan 0.000 0.447 142 S N -0.180 115.606 115.700 0.143 0.000 2.414 142 S HA -0.203 4.263 4.470 -0.006 0.000 0.241 142 S C 1.273 175.950 174.600 0.128 0.000 1.079 142 S CA 1.670 59.939 58.200 0.114 0.000 1.087 142 S CB -0.356 62.894 63.200 0.083 0.000 0.927 142 S HN 0.727 nan 8.310 nan 0.000 0.456 143 N N 0.997 119.793 118.700 0.161 0.000 2.813 143 N HA 0.227 4.963 4.740 -0.006 0.000 0.282 143 N C -3.015 172.553 175.510 0.097 0.000 1.748 143 N CA -1.619 51.503 53.050 0.121 0.000 0.860 143 N CB 0.731 39.285 38.487 0.111 0.000 1.204 143 N HN 0.191 nan 8.380 nan 0.000 0.490 144 P HA 0.254 nan 4.420 nan 0.000 0.274 144 P C -0.674 176.484 177.300 -0.235 0.000 1.246 144 P CA -0.250 62.672 63.100 -0.297 0.000 0.795 144 P CB 1.353 32.897 31.700 -0.259 0.000 1.006 145 R N 0.472 120.752 120.500 -0.367 0.000 2.532 145 R HA 0.545 4.881 4.340 -0.006 0.000 0.297 145 R C -1.285 174.863 176.300 -0.253 0.000 0.984 145 R CA -0.849 55.125 56.100 -0.210 0.000 0.884 145 R CB 2.213 32.452 30.300 -0.103 0.000 1.182 145 R HN 0.281 nan 8.270 nan 0.000 0.442 146 V N 2.157 121.965 119.914 -0.176 0.000 2.531 146 V HA 0.462 4.578 4.120 -0.006 0.000 0.301 146 V C -0.181 175.805 176.094 -0.179 0.000 1.034 146 V CA -0.660 61.530 62.300 -0.183 0.000 0.865 146 V CB 2.170 33.914 31.823 -0.131 0.000 0.995 146 V HN 0.694 nan 8.190 nan 0.000 0.424 147 T N 4.942 119.341 114.554 -0.258 0.000 2.861 147 T HA 0.608 4.954 4.350 -0.006 0.000 0.287 147 T C -0.571 173.814 174.700 -0.524 0.000 1.003 147 T CA -0.606 61.298 62.100 -0.327 0.000 0.977 147 T CB 1.678 70.363 68.868 -0.305 0.000 0.996 147 T HN 0.705 nan 8.240 nan 0.000 0.448 148 R N 3.289 123.533 120.500 -0.426 0.000 2.500 148 R HA 0.491 4.827 4.340 -0.006 0.000 0.299 148 R C -1.734 174.482 176.300 -0.140 0.000 1.038 148 R CA -0.661 55.263 56.100 -0.293 0.000 0.903 148 R CB 0.469 30.739 30.300 -0.049 0.000 1.177 148 R HN 0.518 nan 8.270 nan 0.000 0.455 149 F N 1.317 121.334 119.950 0.111 0.000 2.467 149 F HA 0.447 4.970 4.527 -0.005 0.000 0.336 149 F C -0.207 175.759 175.800 0.277 0.000 1.123 149 F CA -1.939 56.138 58.000 0.128 0.000 0.964 149 F CB 0.240 39.252 39.000 0.019 0.000 1.136 149 F HN 0.352 nan 8.300 nan 0.000 0.447 150 H N 3.157 122.413 119.070 0.309 0.000 3.214 150 H HA 0.171 4.723 4.556 -0.006 0.000 0.291 150 H C -0.012 175.389 175.328 0.122 0.000 0.926 150 H CA 0.549 56.725 56.048 0.214 0.000 1.409 150 H CB 0.140 29.987 29.762 0.142 0.000 1.406 150 H HN 0.696 nan 8.280 nan 0.000 0.561 151 I N 2.032 122.699 120.570 0.162 0.000 3.595 151 I HA 0.283 4.450 4.170 -0.006 0.000 0.289 151 I C -0.469 175.534 176.117 -0.191 0.000 1.145 151 I CA -1.324 59.909 61.300 -0.112 0.000 1.071 151 I CB 1.597 39.413 38.000 -0.306 0.000 1.364 151 I HN 0.534 nan 8.210 nan 0.000 0.486 152 N N 1.764 120.297 118.700 -0.278 0.000 2.841 152 N HA 0.298 5.035 4.740 -0.006 0.000 0.257 152 N C -1.436 174.002 175.510 -0.120 0.000 1.396 152 N CA -0.464 52.514 53.050 -0.119 0.000 0.823 152 N CB 0.088 38.556 38.487 -0.032 0.000 1.162 152 N HN 0.352 nan 8.380 nan 0.000 0.503 153 W N 0.000 121.272 121.300 -0.047 0.000 2.388 153 W HA 0.000 4.656 4.660 -0.006 0.000 0.303 153 W CA 0.000 57.307 57.345 -0.063 0.000 1.226 153 W CB 0.000 29.299 29.460 -0.268 0.000 1.126 153 W HN 0.000 nan 8.180 nan 0.000 0.535