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 1ov7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.871 176.300 -0.715 0.000 1.140 1 M CA 0.000 54.827 55.300 -0.788 0.000 0.988 1 M CB 0.000 31.729 32.600 -1.451 0.000 1.302 2 N N 1.672 120.006 118.700 -0.609 0.000 3.106 2 N HA 0.469 5.208 4.740 -0.001 0.000 0.253 2 N C -0.166 175.176 175.510 -0.280 0.000 1.506 2 N CA -0.683 52.183 53.050 -0.306 0.000 0.876 2 N CB 0.263 38.704 38.487 -0.076 0.000 1.452 2 N HN 0.596 nan 8.380 nan 0.000 0.542 3 I N -0.233 120.237 120.570 -0.168 0.000 2.208 3 I HA -0.016 4.154 4.170 -0.001 0.000 0.245 3 I C 1.217 177.143 176.117 -0.319 0.000 1.097 3 I CA 1.418 62.561 61.300 -0.262 0.000 1.363 3 I CB -0.598 37.193 38.000 -0.348 0.000 1.051 3 I HN 0.625 nan 8.210 nan 0.000 0.413 4 F N 0.794 120.670 119.950 -0.124 0.000 2.113 4 F HA -0.157 4.370 4.527 -0.001 0.000 0.297 4 F C 2.516 178.367 175.800 0.084 0.000 1.103 4 F CA 1.680 59.652 58.000 -0.046 0.000 1.248 4 F CB -0.568 38.356 39.000 -0.126 0.000 0.999 4 F HN 0.089 nan 8.300 nan 0.000 0.475 5 E N 0.034 120.313 120.200 0.132 0.000 2.077 5 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 5 E C 2.183 178.749 176.600 -0.056 0.000 0.989 5 E CA 1.349 57.758 56.400 0.014 0.000 0.800 5 E CB -0.284 29.336 29.700 -0.133 0.000 0.746 5 E HN 0.435 nan 8.360 nan 0.000 0.452 6 M N 0.783 120.269 119.600 -0.189 0.000 2.065 6 M HA -0.213 4.266 4.480 -0.001 0.000 0.259 6 M C 2.161 178.416 176.300 -0.076 0.000 1.071 6 M CA 1.652 56.785 55.300 -0.278 0.000 1.109 6 M CB -0.063 32.315 32.600 -0.370 0.000 1.313 6 M HN 0.118 nan 8.290 nan 0.000 0.408 7 L N -0.296 120.900 121.223 -0.044 0.000 2.217 7 L HA -0.161 4.179 4.340 -0.001 0.000 0.211 7 L C 2.592 179.440 176.870 -0.036 0.000 1.107 7 L CA 0.832 55.639 54.840 -0.054 0.000 0.783 7 L CB -0.532 41.424 42.059 -0.172 0.000 0.919 7 L HN 0.349 nan 8.230 nan 0.000 0.442 8 R N 0.765 121.296 120.500 0.053 0.000 2.152 8 R HA -0.131 4.209 4.340 -0.001 0.000 0.232 8 R C 1.924 178.209 176.300 -0.024 0.000 1.117 8 R CA 1.453 57.512 56.100 -0.069 0.000 0.981 8 R CB -0.443 29.879 30.300 0.036 0.000 0.870 8 R HN 0.286 nan 8.270 nan 0.000 0.451 9 I N 0.231 120.826 120.570 0.041 0.000 2.286 9 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 9 I C 1.322 177.490 176.117 0.085 0.000 1.104 9 I CA 1.437 62.786 61.300 0.082 0.000 1.397 9 I CB -0.183 37.926 38.000 0.183 0.000 1.072 9 I HN 0.157 nan 8.210 nan 0.000 0.417 10 D N 0.343 120.815 120.400 0.119 0.000 2.224 10 D HA -0.114 4.525 4.640 -0.001 0.000 0.205 10 D C 1.931 178.271 176.300 0.066 0.000 0.965 10 D CA 1.011 55.078 54.000 0.112 0.000 0.852 10 D CB -0.008 40.892 40.800 0.167 0.000 0.947 10 D HN 0.350 nan 8.370 nan 0.000 0.494 11 E N -0.026 120.188 120.200 0.023 0.000 2.431 11 E HA 0.238 4.587 4.350 -0.001 0.000 0.200 11 E C 1.283 177.885 176.600 0.004 0.000 0.995 11 E CA 0.296 56.723 56.400 0.046 0.000 0.915 11 E CB 1.045 30.760 29.700 0.024 0.000 0.930 11 E HN 0.162 nan 8.360 nan 0.000 0.496 12 G N 1.814 110.588 108.800 -0.043 0.000 2.796 12 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.226 12 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.226 12 G C -0.839 174.005 174.900 -0.093 0.000 1.381 12 G CA -0.081 44.975 45.100 -0.074 0.000 0.867 12 G HN 0.188 nan 8.290 nan 0.000 0.552 13 L N 0.036 121.202 121.223 -0.094 0.000 2.438 13 L HA 0.884 5.223 4.340 -0.001 0.000 0.270 13 L C -0.138 176.692 176.870 -0.067 0.000 0.972 13 L CA -0.707 54.093 54.840 -0.068 0.000 0.831 13 L CB 1.687 43.709 42.059 -0.060 0.000 1.273 13 L HN 0.806 nan 8.230 nan 0.000 0.405 14 R N 5.848 126.346 120.500 -0.004 0.000 2.574 14 R HA 0.430 4.770 4.340 -0.001 0.000 0.288 14 R C -0.136 176.234 176.300 0.118 0.000 1.004 14 R CA -0.699 55.402 56.100 0.003 0.000 0.895 14 R CB 1.923 32.136 30.300 -0.144 0.000 1.191 14 R HN 0.740 nan 8.270 nan 0.000 0.444 15 L N 0.657 121.925 121.223 0.075 0.000 2.558 15 L HA 0.142 4.481 4.340 -0.001 0.000 0.225 15 L C 0.624 177.547 176.870 0.089 0.000 1.128 15 L CA 0.655 55.539 54.840 0.074 0.000 0.868 15 L CB -0.092 41.990 42.059 0.039 0.000 1.006 15 L HN 0.250 nan 8.230 nan 0.000 0.454 16 K N 1.132 121.607 120.400 0.125 0.000 2.316 16 K HA 0.397 4.716 4.320 -0.001 0.000 0.251 16 K C -0.386 176.332 176.600 0.197 0.000 0.934 16 K CA -0.952 55.407 56.287 0.121 0.000 0.802 16 K CB 1.653 34.208 32.500 0.093 0.000 1.171 16 K HN -0.139 nan 8.250 nan 0.000 0.426 17 I N 5.208 125.849 120.570 0.119 0.000 2.919 17 I HA -0.171 3.998 4.170 -0.001 0.000 0.303 17 I C 0.175 176.433 176.117 0.234 0.000 1.221 17 I CA 0.774 62.136 61.300 0.104 0.000 1.444 17 I CB -0.221 37.767 38.000 -0.020 0.000 1.331 17 I HN 0.554 nan 8.210 nan 0.000 0.572 18 Y N 5.005 125.404 120.300 0.165 0.000 2.638 18 Y HA 0.617 5.166 4.550 -0.001 0.000 0.339 18 Y C -1.205 174.831 175.900 0.227 0.000 1.084 18 Y CA -1.616 56.586 58.100 0.171 0.000 1.068 18 Y CB 0.973 39.494 38.460 0.102 0.000 1.294 18 Y HN 0.284 nan 8.280 nan 0.000 0.480 19 K N 2.480 123.059 120.400 0.299 0.000 2.183 19 K HA 0.226 4.545 4.320 -0.001 0.000 0.274 19 K C -0.917 175.791 176.600 0.180 0.000 1.009 19 K CA -0.742 55.605 56.287 0.101 0.000 0.888 19 K CB 1.238 33.716 32.500 -0.038 0.000 1.078 19 K HN 0.850 nan 8.250 nan 0.000 0.459 20 D N 0.604 121.047 120.400 0.070 0.000 2.425 20 D HA -0.063 4.576 4.640 -0.001 0.000 0.274 20 D C 1.162 177.492 176.300 0.050 0.000 1.242 20 D CA -0.269 53.823 54.000 0.153 0.000 1.060 20 D CB -0.219 40.658 40.800 0.129 0.000 1.112 20 D HN 0.533 nan 8.370 nan 0.000 0.561 21 T N -3.332 111.254 114.554 0.053 0.000 3.007 21 T HA -0.099 4.250 4.350 -0.001 0.000 0.270 21 T C 1.012 175.657 174.700 -0.092 0.000 1.107 21 T CA 0.818 62.916 62.100 -0.003 0.000 1.118 21 T CB -0.317 68.565 68.868 0.024 0.000 0.889 21 T HN 0.463 nan 8.240 nan 0.000 0.506 22 E N 0.986 121.069 120.200 -0.195 0.000 2.479 22 E HA 0.282 4.632 4.350 -0.001 0.000 0.193 22 E C 1.352 177.546 176.600 -0.677 0.000 1.049 22 E CA 0.276 56.420 56.400 -0.427 0.000 0.870 22 E CB 0.169 29.558 29.700 -0.518 0.000 0.944 22 E HN 0.702 nan 8.360 nan 0.000 0.492 23 G N 1.459 109.990 108.800 -0.448 0.000 2.132 23 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.228 23 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.228 23 G C -0.240 174.424 174.900 -0.393 0.000 1.000 23 G CA -0.101 44.781 45.100 -0.363 0.000 0.693 23 G HN 0.320 nan 8.290 nan 0.000 0.515 24 Y N -0.930 119.252 120.300 -0.197 0.000 2.420 24 Y HA 0.544 5.093 4.550 -0.001 0.000 0.334 24 Y C 0.958 176.690 175.900 -0.281 0.000 1.094 24 Y CA -1.545 56.389 58.100 -0.277 0.000 1.126 24 Y CB 1.075 39.448 38.460 -0.145 0.000 1.217 24 Y HN 0.161 nan 8.280 nan 0.000 0.462 25 Y N 2.087 122.454 120.300 0.112 0.000 2.729 25 Y HA 0.059 4.608 4.550 -0.001 0.000 0.331 25 Y C 0.428 176.248 175.900 -0.134 0.000 1.208 25 Y CA 0.318 58.400 58.100 -0.030 0.000 1.521 25 Y CB 0.231 38.684 38.460 -0.012 0.000 1.233 25 Y HN 0.522 nan 8.280 nan 0.000 0.539 26 T N 4.738 119.201 114.554 -0.153 0.000 2.865 26 T HA 0.695 5.044 4.350 -0.001 0.000 0.294 26 T C -1.157 173.228 174.700 -0.525 0.000 1.119 26 T CA -0.760 61.101 62.100 -0.399 0.000 1.007 26 T CB 2.234 70.696 68.868 -0.677 0.000 1.225 26 T HN 0.524 nan 8.240 nan 0.000 0.515 27 I N -0.733 119.705 120.570 -0.220 0.000 3.093 27 I HA 0.555 4.724 4.170 -0.001 0.000 0.308 27 I C 0.638 176.912 176.117 0.261 0.000 1.303 27 I CA 0.278 61.623 61.300 0.074 0.000 0.975 27 I CB 1.624 39.684 38.000 0.099 0.000 1.286 27 I HN 0.907 nan 8.210 nan 0.000 0.459 28 G N 4.163 113.136 108.800 0.289 0.000 2.561 28 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.289 28 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.289 28 G C -0.100 174.912 174.900 0.187 0.000 1.169 28 G CA 0.455 45.671 45.100 0.193 0.000 0.980 28 G HN 0.720 nan 8.290 nan 0.000 0.550 29 I N 2.588 123.216 120.570 0.098 0.000 2.417 29 I HA 0.494 4.663 4.170 -0.001 0.000 0.283 29 I C 1.348 177.574 176.117 0.180 0.000 1.121 29 I CA 0.749 62.012 61.300 -0.061 0.000 1.211 29 I CB 0.394 38.018 38.000 -0.628 0.000 1.492 29 I HN 1.771 nan 8.210 nan 0.000 0.522 30 G N 2.811 111.799 108.800 0.313 0.000 2.198 30 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 30 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 30 G C 0.165 175.240 174.900 0.292 0.000 1.025 30 G CA 0.074 45.410 45.100 0.392 0.000 0.769 30 G HN 0.746 nan 8.290 nan 0.000 0.507 31 H N -0.388 118.777 119.070 0.160 0.000 2.864 31 H HA 0.514 5.069 4.556 -0.001 0.000 0.281 31 H C 0.656 175.974 175.328 -0.016 0.000 1.093 31 H CA -0.810 55.276 56.048 0.064 0.000 1.453 31 H CB 0.496 30.313 29.762 0.091 0.000 1.462 31 H HN 0.364 nan 8.280 nan 0.000 0.480 32 L N 5.748 126.689 121.223 -0.470 0.000 2.410 32 L HA 0.096 4.435 4.340 -0.001 0.000 0.273 32 L C -0.278 176.426 176.870 -0.277 0.000 1.152 32 L CA 0.437 55.102 54.840 -0.293 0.000 0.855 32 L CB 0.305 42.215 42.059 -0.248 0.000 1.129 32 L HN 0.880 nan 8.230 nan 0.000 0.463 33 L N 2.882 124.059 121.223 -0.077 0.000 2.269 33 L HA 0.271 4.611 4.340 -0.001 0.000 0.200 33 L C 0.726 177.584 176.870 -0.020 0.000 1.069 33 L CA 0.682 55.528 54.840 0.010 0.000 0.804 33 L CB 0.116 42.220 42.059 0.075 0.000 0.987 33 L HN 0.800 nan 8.230 nan 0.000 0.468 34 T N -1.900 112.642 114.554 -0.019 0.000 2.886 34 T HA 0.198 4.548 4.350 -0.001 0.000 0.330 34 T C -0.229 174.382 174.700 -0.148 0.000 1.488 34 T CA -0.642 61.423 62.100 -0.058 0.000 1.054 34 T CB 1.569 70.452 68.868 0.025 0.000 1.348 34 T HN -0.016 nan 8.240 nan 0.000 0.489 35 K N 0.954 121.189 120.400 -0.274 0.000 2.314 35 K HA 0.148 4.467 4.320 -0.001 0.000 0.198 35 K C 1.148 177.660 176.600 -0.146 0.000 1.045 35 K CA 0.090 56.084 56.287 -0.488 0.000 0.988 35 K CB 0.045 32.191 32.500 -0.590 0.000 0.783 35 K HN 0.474 nan 8.250 nan 0.000 0.484 36 S N 2.340 118.017 115.700 -0.039 0.000 2.568 36 S HA 0.045 4.514 4.470 -0.001 0.000 0.282 36 S C -1.804 172.865 174.600 0.114 0.000 1.338 36 S CA -1.188 57.038 58.200 0.044 0.000 1.045 36 S CB 0.651 63.884 63.200 0.056 0.000 0.873 36 S HN 0.010 nan 8.310 nan 0.000 0.516 37 P HA 0.153 nan 4.420 nan 0.000 0.257 37 P C -0.203 177.257 177.300 0.268 0.000 1.281 37 P CA -0.061 63.114 63.100 0.126 0.000 0.826 37 P CB 0.033 31.773 31.700 0.068 0.000 1.237 38 S N 0.755 116.602 115.700 0.245 0.000 2.452 38 S HA 0.216 4.686 4.470 -0.001 0.000 0.284 38 S C 1.029 175.718 174.600 0.148 0.000 1.171 38 S CA -0.681 57.624 58.200 0.174 0.000 1.064 38 S CB 0.204 63.454 63.200 0.084 0.000 0.967 38 S HN -0.103 nan 8.310 nan 0.000 0.484 39 L N 6.113 127.353 121.223 0.028 0.000 2.191 39 L HA 0.002 4.341 4.340 -0.001 0.000 0.212 39 L C 1.835 178.575 176.870 -0.217 0.000 1.103 39 L CA 1.796 56.450 54.840 -0.310 0.000 0.769 39 L CB -0.673 41.222 42.059 -0.274 0.000 0.908 39 L HN 0.731 nan 8.230 nan 0.000 0.438 40 N N -0.247 118.402 118.700 -0.085 0.000 2.216 40 N HA -0.093 4.647 4.740 -0.001 0.000 0.183 40 N C 1.786 177.269 175.510 -0.045 0.000 1.017 40 N CA 1.183 54.197 53.050 -0.060 0.000 0.861 40 N CB -0.067 38.401 38.487 -0.032 0.000 0.986 40 N HN 0.497 nan 8.380 nan 0.000 0.428 41 A N 1.546 124.356 122.820 -0.017 0.000 1.933 41 A HA -0.004 4.316 4.320 -0.001 0.000 0.218 41 A C 2.424 180.000 177.584 -0.014 0.000 1.175 41 A CA 1.696 53.734 52.037 0.000 0.000 0.628 41 A CB -0.609 18.410 19.000 0.032 0.000 0.814 41 A HN 0.319 nan 8.150 nan 0.000 0.444 42 A N -0.131 122.659 122.820 -0.050 0.000 1.877 42 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 42 A C 2.108 179.639 177.584 -0.088 0.000 1.186 42 A CA 1.919 53.906 52.037 -0.084 0.000 0.620 42 A CB -0.428 18.411 19.000 -0.268 0.000 0.822 42 A HN 0.529 nan 8.150 nan 0.000 0.443 43 K N -0.123 120.209 120.400 -0.113 0.000 2.097 43 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 43 K C 2.456 179.032 176.600 -0.040 0.000 1.050 43 K CA 1.316 57.558 56.287 -0.076 0.000 0.938 43 K CB -0.189 32.265 32.500 -0.077 0.000 0.718 43 K HN 0.532 nan 8.250 nan 0.000 0.442 44 S N 1.142 116.822 115.700 -0.033 0.000 2.359 44 S HA -0.203 4.267 4.470 -0.001 0.000 0.224 44 S C 1.886 176.481 174.600 -0.008 0.000 1.035 44 S CA 1.269 59.458 58.200 -0.017 0.000 1.018 44 S CB -0.174 63.019 63.200 -0.013 0.000 0.876 44 S HN 0.164 nan 8.310 nan 0.000 0.448 45 E N 0.997 121.195 120.200 -0.003 0.000 2.038 45 E HA -0.127 4.222 4.350 -0.001 0.000 0.195 45 E C 2.100 178.712 176.600 0.020 0.000 1.000 45 E CA 1.247 57.656 56.400 0.014 0.000 0.803 45 E CB -0.899 28.816 29.700 0.024 0.000 0.750 45 E HN 0.529 nan 8.360 nan 0.000 0.448 46 L N 1.906 123.135 121.223 0.010 0.000 1.990 46 L HA -0.215 4.124 4.340 -0.001 0.000 0.213 46 L C 1.582 178.448 176.870 -0.007 0.000 1.072 46 L CA 2.076 56.919 54.840 0.005 0.000 0.755 46 L CB -0.708 41.347 42.059 -0.006 0.000 0.889 46 L HN -0.037 nan 8.230 nan 0.000 0.432 47 D N -0.343 120.052 120.400 -0.009 0.000 2.104 47 D HA -0.251 4.388 4.640 -0.001 0.000 0.194 47 D C 2.156 178.451 176.300 -0.008 0.000 0.994 47 D CA 1.690 55.684 54.000 -0.010 0.000 0.830 47 D CB -0.176 40.617 40.800 -0.011 0.000 0.959 47 D HN 0.430 nan 8.370 nan 0.000 0.452 48 K N 0.573 120.971 120.400 -0.003 0.000 2.057 48 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 48 K C 1.979 178.578 176.600 -0.002 0.000 1.049 48 K CA 1.410 57.697 56.287 -0.001 0.000 0.931 48 K CB -0.072 32.431 32.500 0.005 0.000 0.714 48 K HN 0.050 nan 8.250 nan 0.000 0.440 49 A N 0.943 123.761 122.820 -0.003 0.000 1.930 49 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 49 A C 1.969 179.530 177.584 -0.039 0.000 1.175 49 A CA 1.144 53.168 52.037 -0.022 0.000 0.627 49 A CB -0.306 18.669 19.000 -0.043 0.000 0.815 49 A HN 0.305 nan 8.150 nan 0.000 0.443 50 I N -1.612 118.938 120.570 -0.033 0.000 2.703 50 I HA 0.108 4.278 4.170 -0.001 0.000 0.259 50 I C 1.696 177.803 176.117 -0.018 0.000 1.151 50 I CA 1.507 62.790 61.300 -0.029 0.000 1.470 50 I CB -1.368 36.617 38.000 -0.024 0.000 1.112 50 I HN 0.528 nan 8.210 nan 0.000 0.437 51 G N 2.798 111.590 108.800 -0.013 0.000 2.167 51 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.194 51 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.194 51 G C 0.254 175.149 174.900 -0.008 0.000 1.027 51 G CA 0.221 45.316 45.100 -0.009 0.000 0.717 51 G HN 0.638 nan 8.290 nan 0.000 0.501 52 R N -2.175 118.320 120.500 -0.008 0.000 2.828 52 R HA 0.384 4.723 4.340 -0.001 0.000 0.280 52 R C -1.709 174.586 176.300 -0.008 0.000 1.020 52 R CA -1.036 55.059 56.100 -0.007 0.000 0.855 52 R CB -0.147 30.149 30.300 -0.007 0.000 1.278 52 R HN -0.003 nan 8.270 nan 0.000 0.495 53 N N 0.511 119.206 118.700 -0.007 0.000 2.401 53 N HA 0.233 4.972 4.740 -0.001 0.000 0.255 53 N C -0.186 175.319 175.510 -0.008 0.000 1.110 53 N CA -0.421 52.624 53.050 -0.009 0.000 0.949 53 N CB 0.983 39.465 38.487 -0.008 0.000 1.110 53 N HN 0.547 nan 8.380 nan 0.000 0.490 54 C N 0.934 120.228 119.300 -0.010 0.000 2.611 54 C HA 0.217 4.677 4.460 -0.001 0.000 0.282 54 C C 1.070 176.055 174.990 -0.008 0.000 1.321 54 C CA -0.346 58.667 59.018 -0.008 0.000 1.747 54 C CB -1.278 26.457 27.740 -0.007 0.000 2.124 54 C HN 0.906 nan 8.230 nan 0.000 0.531 55 N N 0.143 118.835 118.700 -0.014 0.000 2.740 55 N HA -0.133 4.607 4.740 -0.001 0.000 0.248 55 N C 0.752 176.251 175.510 -0.017 0.000 1.062 55 N CA 1.377 54.417 53.050 -0.017 0.000 0.704 55 N CB -1.279 37.202 38.487 -0.011 0.000 0.968 55 N HN 0.904 nan 8.380 nan 0.000 0.547 56 G N -2.820 105.967 108.800 -0.022 0.000 2.184 56 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.264 56 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.264 56 G C -0.005 174.899 174.900 0.006 0.000 0.975 56 G CA 0.502 45.590 45.100 -0.019 0.000 0.642 56 G HN 0.881 nan 8.290 nan 0.000 0.536 57 V N 1.508 121.427 119.914 0.008 0.000 2.876 57 V HA 0.836 4.955 4.120 -0.001 0.000 0.312 57 V C 0.349 176.454 176.094 0.017 0.000 1.085 57 V CA -0.345 61.967 62.300 0.020 0.000 0.945 57 V CB 2.129 33.961 31.823 0.016 0.000 1.017 57 V HN 0.810 nan 8.190 nan 0.000 0.428 58 I N 0.151 120.735 120.570 0.025 0.000 3.174 58 I HA 0.836 5.005 4.170 -0.001 0.000 0.313 58 I C 0.069 176.198 176.117 0.020 0.000 1.155 58 I CA -0.650 60.661 61.300 0.018 0.000 0.977 58 I CB 2.491 40.503 38.000 0.020 0.000 1.248 58 I HN 0.674 nan 8.210 nan 0.000 0.453 59 T N -0.953 113.609 114.554 0.014 0.000 2.847 59 T HA 0.290 4.639 4.350 -0.001 0.000 0.279 59 T C 0.762 175.473 174.700 0.018 0.000 0.984 59 T CA -0.352 61.756 62.100 0.013 0.000 0.988 59 T CB 1.684 70.557 68.868 0.008 0.000 1.040 59 T HN 0.920 nan 8.240 nan 0.000 0.528 60 K N 0.100 120.509 120.400 0.016 0.000 2.057 60 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 60 K C 1.686 178.301 176.600 0.025 0.000 1.050 60 K CA 1.541 57.839 56.287 0.019 0.000 0.935 60 K CB -0.270 32.237 32.500 0.012 0.000 0.715 60 K HN 0.640 nan 8.250 nan 0.000 0.439 61 D N 0.813 121.223 120.400 0.016 0.000 2.097 61 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 61 D C 1.724 178.036 176.300 0.021 0.000 0.989 61 D CA 1.326 55.334 54.000 0.014 0.000 0.827 61 D CB 0.056 40.859 40.800 0.004 0.000 0.966 61 D HN 0.394 nan 8.370 nan 0.000 0.456 62 E N 0.739 120.949 120.200 0.016 0.000 2.077 62 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 62 E C 2.142 178.758 176.600 0.027 0.000 0.989 62 E CA 0.933 57.341 56.400 0.013 0.000 0.800 62 E CB -0.030 29.673 29.700 0.005 0.000 0.746 62 E HN 0.171 nan 8.360 nan 0.000 0.452 63 A N 1.085 123.931 122.820 0.043 0.000 1.930 63 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 63 A C 1.905 179.567 177.584 0.130 0.000 1.175 63 A CA 1.412 53.491 52.037 0.070 0.000 0.627 63 A CB -0.328 18.709 19.000 0.062 0.000 0.815 63 A HN 0.139 nan 8.150 nan 0.000 0.443 64 E N -0.581 119.690 120.200 0.119 0.000 2.150 64 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 64 E C 2.024 178.721 176.600 0.160 0.000 0.985 64 E CA 1.241 57.748 56.400 0.179 0.000 0.814 64 E CB -0.043 29.715 29.700 0.096 0.000 0.752 64 E HN 0.674 nan 8.360 nan 0.000 0.466 65 K N 0.798 121.252 120.400 0.090 0.000 2.025 65 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 65 K C 2.003 178.659 176.600 0.094 0.000 1.049 65 K CA 0.944 57.268 56.287 0.062 0.000 0.933 65 K CB -0.053 32.462 32.500 0.024 0.000 0.714 65 K HN 0.076 nan 8.250 nan 0.000 0.438 66 L N 0.348 121.621 121.223 0.084 0.000 2.042 66 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 66 L C 2.490 179.532 176.870 0.286 0.000 1.076 66 L CA 1.052 55.932 54.840 0.066 0.000 0.749 66 L CB -0.547 41.459 42.059 -0.088 0.000 0.893 66 L HN 0.241 nan 8.230 nan 0.000 0.432 67 F N 1.500 121.553 119.950 0.172 0.000 2.095 67 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 67 F C 2.444 178.448 175.800 0.340 0.000 1.104 67 F CA 1.465 59.642 58.000 0.294 0.000 1.232 67 F CB -0.597 38.549 39.000 0.243 0.000 0.987 67 F HN 0.126 nan 8.300 nan 0.000 0.475 68 N N 0.537 119.363 118.700 0.210 0.000 2.069 68 N HA -0.204 4.536 4.740 -0.001 0.000 0.191 68 N C 1.866 177.465 175.510 0.148 0.000 1.031 68 N CA 1.695 54.812 53.050 0.112 0.000 0.852 68 N CB -0.619 37.880 38.487 0.020 0.000 1.018 68 N HN 0.510 nan 8.380 nan 0.000 0.423 69 Q N 0.270 120.156 119.800 0.144 0.000 2.084 69 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 69 Q C 1.101 177.190 176.000 0.149 0.000 0.978 69 Q CA 1.103 56.979 55.803 0.121 0.000 0.844 69 Q CB -0.042 28.754 28.738 0.097 0.000 0.898 69 Q HN 0.337 nan 8.270 nan 0.000 0.426 70 D N -0.039 120.505 120.400 0.239 0.000 2.144 70 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 70 D C 1.947 178.399 176.300 0.254 0.000 0.978 70 D CA 0.758 54.908 54.000 0.249 0.000 0.833 70 D CB -0.041 40.981 40.800 0.371 0.000 0.961 70 D HN 0.034 nan 8.370 nan 0.000 0.470 71 V N 0.811 120.874 119.914 0.250 0.000 2.358 71 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 71 V C 2.037 178.158 176.094 0.045 0.000 1.047 71 V CA 1.701 64.058 62.300 0.094 0.000 1.035 71 V CB -0.391 31.262 31.823 -0.283 0.000 0.658 71 V HN 0.063 nan 8.190 nan 0.000 0.452 72 D N 0.097 120.535 120.400 0.063 0.000 2.104 72 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 72 D C 2.172 178.484 176.300 0.020 0.000 0.994 72 D CA 1.608 55.632 54.000 0.040 0.000 0.830 72 D CB -0.215 40.619 40.800 0.057 0.000 0.959 72 D HN 0.373 nan 8.370 nan 0.000 0.452 73 A N 0.413 123.254 122.820 0.034 0.000 1.908 73 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 73 A C 2.309 179.883 177.584 -0.017 0.000 1.181 73 A CA 2.383 54.424 52.037 0.006 0.000 0.627 73 A CB -1.060 17.945 19.000 0.007 0.000 0.818 73 A HN 0.311 nan 8.150 nan 0.000 0.445 74 A N -0.589 122.232 122.820 0.003 0.000 1.877 74 A HA -0.017 4.303 4.320 -0.001 0.000 0.216 74 A C 2.250 179.797 177.584 -0.060 0.000 1.186 74 A CA 1.890 53.921 52.037 -0.010 0.000 0.620 74 A CB -1.015 18.033 19.000 0.080 0.000 0.822 74 A HN 0.434 nan 8.150 nan 0.000 0.443 75 V N -0.081 119.793 119.914 -0.066 0.000 2.295 75 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 75 V C 2.622 178.621 176.094 -0.157 0.000 1.049 75 V CA 2.258 64.473 62.300 -0.142 0.000 1.024 75 V CB -0.853 30.912 31.823 -0.097 0.000 0.648 75 V HN 0.508 nan 8.190 nan 0.000 0.447 76 R N 0.076 120.524 120.500 -0.088 0.000 2.096 76 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 76 R C 2.460 178.710 176.300 -0.085 0.000 1.127 76 R CA 1.410 57.465 56.100 -0.075 0.000 0.968 76 R CB -0.790 29.486 30.300 -0.039 0.000 0.861 76 R HN 0.616 nan 8.270 nan 0.000 0.440 77 G N 1.059 109.811 108.800 -0.081 0.000 2.418 77 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 77 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 77 G C 1.421 176.260 174.900 -0.102 0.000 1.158 77 G CA 0.570 45.624 45.100 -0.077 0.000 0.771 77 G HN 0.170 nan 8.290 nan 0.000 0.545 78 I N 0.475 120.951 120.570 -0.157 0.000 2.099 78 I HA -0.172 3.998 4.170 -0.001 0.000 0.239 78 I C 2.644 178.649 176.117 -0.186 0.000 1.066 78 I CA 0.964 62.137 61.300 -0.212 0.000 1.324 78 I CB -0.224 37.515 38.000 -0.435 0.000 1.037 78 I HN 0.108 nan 8.210 nan 0.000 0.401 79 L N 0.058 121.154 121.223 -0.211 0.000 2.265 79 L HA -0.156 4.183 4.340 -0.001 0.000 0.215 79 L C 2.314 179.142 176.870 -0.070 0.000 1.117 79 L CA 1.053 55.814 54.840 -0.131 0.000 0.782 79 L CB -0.567 41.424 42.059 -0.112 0.000 0.914 79 L HN 0.231 nan 8.230 nan 0.000 0.441 80 R N -0.601 119.859 120.500 -0.068 0.000 2.300 80 R HA 0.055 4.394 4.340 -0.001 0.000 0.199 80 R C 0.628 176.909 176.300 -0.033 0.000 0.920 80 R CA -0.136 55.939 56.100 -0.041 0.000 1.046 80 R CB -0.073 30.205 30.300 -0.036 0.000 0.984 80 R HN 0.208 nan 8.270 nan 0.000 0.493 81 N N 0.948 119.624 118.700 -0.040 0.000 2.414 81 N HA 0.093 4.833 4.740 -0.001 0.000 0.256 81 N C 0.474 175.977 175.510 -0.011 0.000 1.029 81 N CA 0.036 53.071 53.050 -0.026 0.000 0.948 81 N CB 1.656 40.124 38.487 -0.032 0.000 1.102 81 N HN 0.045 nan 8.380 nan 0.000 0.496 82 A N 4.331 127.149 122.820 -0.005 0.000 2.019 82 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 82 A C 1.964 179.554 177.584 0.010 0.000 1.164 82 A CA 1.441 53.480 52.037 0.004 0.000 0.644 82 A CB -0.017 18.984 19.000 0.003 0.000 0.805 82 A HN 0.659 nan 8.150 nan 0.000 0.449 83 K N -0.587 119.818 120.400 0.008 0.000 2.186 83 K HA 0.241 4.560 4.320 -0.001 0.000 0.202 83 K C 1.727 178.341 176.600 0.023 0.000 1.052 83 K CA 0.583 56.879 56.287 0.015 0.000 0.965 83 K CB -0.157 32.351 32.500 0.013 0.000 0.746 83 K HN 0.481 nan 8.250 nan 0.000 0.457 84 L N 0.246 121.480 121.223 0.018 0.000 2.102 84 L HA -0.044 4.295 4.340 -0.001 0.000 0.202 84 L C 2.347 179.258 176.870 0.068 0.000 1.076 84 L CA 0.934 55.793 54.840 0.031 0.000 0.761 84 L CB -0.440 41.616 42.059 -0.006 0.000 0.921 84 L HN 0.153 nan 8.230 nan 0.000 0.444 85 K N 0.516 120.941 120.400 0.042 0.000 2.077 85 K HA -0.221 4.098 4.320 -0.001 0.000 0.213 85 K C -0.468 176.209 176.600 0.127 0.000 1.051 85 K CA 2.215 58.544 56.287 0.070 0.000 0.929 85 K CB -0.890 31.630 32.500 0.032 0.000 0.715 85 K HN 0.217 nan 8.250 nan 0.000 0.451 86 P HA -0.099 nan 4.420 nan 0.000 0.217 86 P C 1.537 178.890 177.300 0.090 0.000 1.150 86 P CA 1.033 64.179 63.100 0.076 0.000 0.832 86 P CB -0.028 31.700 31.700 0.046 0.000 0.787 87 V N -0.922 119.053 119.914 0.102 0.000 2.270 87 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 87 V C 2.529 178.708 176.094 0.142 0.000 1.043 87 V CA 1.700 64.062 62.300 0.104 0.000 1.014 87 V CB -1.733 30.144 31.823 0.090 0.000 0.645 87 V HN -0.038 nan 8.190 nan 0.000 0.447 88 Y N 1.778 122.107 120.300 0.050 0.000 2.151 88 Y HA -0.285 4.263 4.550 -0.003 0.000 0.284 88 Y C 2.263 178.194 175.900 0.052 0.000 1.166 88 Y CA 2.154 60.288 58.100 0.057 0.000 1.163 88 Y CB -0.366 38.117 38.460 0.037 0.000 0.974 88 Y HN 0.321 nan 8.280 nan 0.000 0.511 89 D N -1.006 119.493 120.400 0.165 0.000 2.312 89 D HA -0.109 4.530 4.640 -0.001 0.000 0.211 89 D C 2.278 178.577 176.300 -0.002 0.000 0.964 89 D CA 1.257 55.293 54.000 0.059 0.000 0.877 89 D CB -0.331 40.535 40.800 0.110 0.000 0.924 89 D HN 0.500 nan 8.370 nan 0.000 0.515 90 S N -0.564 115.149 115.700 0.021 0.000 2.522 90 S HA 0.026 4.495 4.470 -0.001 0.000 0.227 90 S C 0.965 175.586 174.600 0.035 0.000 0.986 90 S CA -0.102 58.116 58.200 0.031 0.000 0.929 90 S CB -0.112 63.117 63.200 0.048 0.000 0.769 90 S HN 0.080 nan 8.310 nan 0.000 0.529 91 L N 2.644 123.853 121.223 -0.023 0.000 2.416 91 L HA 0.430 4.769 4.340 -0.001 0.000 0.262 91 L C 0.520 177.334 176.870 -0.094 0.000 1.093 91 L CA -1.028 53.801 54.840 -0.018 0.000 0.801 91 L CB 0.541 42.554 42.059 -0.077 0.000 1.191 91 L HN 0.337 nan 8.230 nan 0.000 0.459 92 D N 0.712 121.063 120.400 -0.082 0.000 2.411 92 D HA 0.141 4.780 4.640 -0.001 0.000 0.251 92 D C 0.744 176.945 176.300 -0.166 0.000 1.201 92 D CA -0.187 53.748 54.000 -0.108 0.000 0.996 92 D CB 1.533 42.269 40.800 -0.106 0.000 1.101 92 D HN 0.562 nan 8.370 nan 0.000 0.504 93 A N 0.707 123.447 122.820 -0.133 0.000 1.908 93 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 93 A C 2.349 179.831 177.584 -0.170 0.000 1.181 93 A CA 1.701 53.666 52.037 -0.118 0.000 0.627 93 A CB -0.925 18.051 19.000 -0.040 0.000 0.818 93 A HN 0.441 nan 8.150 nan 0.000 0.445 94 V N -0.127 119.622 119.914 -0.275 0.000 2.307 94 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 94 V C 2.576 178.362 176.094 -0.514 0.000 1.045 94 V CA 2.089 64.069 62.300 -0.533 0.000 1.024 94 V CB -0.836 30.515 31.823 -0.786 0.000 0.651 94 V HN 0.517 nan 8.190 nan 0.000 0.449 95 R N -0.191 120.061 120.500 -0.413 0.000 2.139 95 R HA -0.172 4.167 4.340 -0.001 0.000 0.243 95 R C 2.499 178.655 176.300 -0.240 0.000 1.145 95 R CA 1.488 57.383 56.100 -0.340 0.000 0.976 95 R CB -0.375 29.771 30.300 -0.256 0.000 0.866 95 R HN 0.479 nan 8.270 nan 0.000 0.449 96 R N -0.272 120.088 120.500 -0.234 0.000 2.120 96 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 96 R C 2.353 178.617 176.300 -0.059 0.000 1.123 96 R CA 1.309 57.282 56.100 -0.211 0.000 0.975 96 R CB -0.285 29.792 30.300 -0.372 0.000 0.866 96 R HN 0.273 nan 8.270 nan 0.000 0.446 97 C N -0.178 119.044 119.300 -0.129 0.000 2.440 97 C HA -0.025 4.434 4.460 -0.001 0.000 0.278 97 C C 2.865 177.766 174.990 -0.147 0.000 1.295 97 C CA 0.638 59.615 59.018 -0.068 0.000 1.738 97 C CB -0.846 26.918 27.740 0.041 0.000 1.987 97 C HN 0.580 nan 8.230 nan 0.000 0.492 98 A N 0.650 123.254 122.820 -0.359 0.000 1.940 98 A HA -0.005 4.314 4.320 -0.001 0.000 0.219 98 A C 2.355 179.734 177.584 -0.341 0.000 1.176 98 A CA 2.138 53.812 52.037 -0.604 0.000 0.631 98 A CB -0.813 17.307 19.000 -1.466 0.000 0.814 98 A HN 0.580 nan 8.150 nan 0.000 0.446 99 A N -0.211 122.588 122.820 -0.036 0.000 1.930 99 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 99 A C 2.089 179.762 177.584 0.147 0.000 1.175 99 A CA 1.426 53.618 52.037 0.258 0.000 0.627 99 A CB -0.569 18.673 19.000 0.404 0.000 0.815 99 A HN 0.499 nan 8.150 nan 0.000 0.443 100 I N -0.028 120.613 120.570 0.118 0.000 2.226 100 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 100 I C 2.509 178.683 176.117 0.094 0.000 1.100 100 I CA 1.333 62.682 61.300 0.081 0.000 1.374 100 I CB -0.443 37.587 38.000 0.050 0.000 1.057 100 I HN 0.395 nan 8.210 nan 0.000 0.413 101 N N 0.828 119.561 118.700 0.055 0.000 2.069 101 N HA -0.251 4.488 4.740 -0.001 0.000 0.191 101 N C 1.910 177.512 175.510 0.154 0.000 1.031 101 N CA 1.762 54.867 53.050 0.092 0.000 0.852 101 N CB -0.114 38.420 38.487 0.078 0.000 1.018 101 N HN 0.438 nan 8.380 nan 0.000 0.423 102 Q N -0.045 119.802 119.800 0.077 0.000 2.050 102 Q HA -0.091 4.249 4.340 -0.001 0.000 0.202 102 Q C 2.137 178.095 176.000 -0.070 0.000 0.980 102 Q CA 1.303 57.064 55.803 -0.070 0.000 0.840 102 Q CB 0.092 28.690 28.738 -0.233 0.000 0.898 102 Q HN 0.212 nan 8.270 nan 0.000 0.424 103 V N 0.270 120.178 119.914 -0.010 0.000 2.427 103 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 103 V C 1.846 177.976 176.094 0.060 0.000 1.051 103 V CA 1.645 63.938 62.300 -0.013 0.000 1.048 103 V CB -0.552 31.261 31.823 -0.016 0.000 0.666 103 V HN 0.350 nan 8.190 nan 0.000 0.456 104 F N 0.529 120.475 119.950 -0.007 0.000 2.134 104 F HA -0.231 4.295 4.527 -0.002 0.000 0.299 104 F C 2.607 178.434 175.800 0.046 0.000 1.097 104 F CA 2.300 60.320 58.000 0.034 0.000 1.264 104 F CB -0.061 38.984 39.000 0.076 0.000 1.001 104 F HN 0.124 nan 8.300 nan 0.000 0.479 105 Q N 0.201 120.216 119.800 0.359 0.000 2.083 105 Q HA -0.180 4.159 4.340 -0.001 0.000 0.198 105 Q C 1.912 177.982 176.000 0.116 0.000 0.969 105 Q CA 1.927 57.895 55.803 0.275 0.000 0.838 105 Q CB -0.078 28.849 28.738 0.316 0.000 0.900 105 Q HN 0.625 nan 8.270 nan 0.000 0.436 106 M N -2.531 117.083 119.600 0.022 0.000 2.306 106 M HA 0.400 4.880 4.480 -0.001 0.000 0.292 106 M C 0.332 176.604 176.300 -0.047 0.000 1.018 106 M CA 0.525 55.814 55.300 -0.017 0.000 1.007 106 M CB 1.439 34.000 32.600 -0.065 0.000 1.510 106 M HN 0.099 nan 8.290 nan 0.000 0.537 107 G N 2.682 111.443 108.800 -0.066 0.000 2.716 107 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.686 107 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.686 107 G C 0.015 174.872 174.900 -0.073 0.000 1.337 107 G CA 0.091 45.148 45.100 -0.071 0.000 0.829 107 G HN 0.702 nan 8.290 nan 0.000 0.599 108 E N -0.265 119.897 120.200 -0.064 0.000 2.268 108 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 108 E C 2.218 178.794 176.600 -0.041 0.000 0.995 108 E CA 2.262 58.628 56.400 -0.058 0.000 0.836 108 E CB -0.339 29.328 29.700 -0.055 0.000 0.763 108 E HN 0.828 nan 8.360 nan 0.000 0.491 109 T N -0.995 113.541 114.554 -0.031 0.000 2.612 109 T HA -0.037 4.312 4.350 -0.001 0.000 0.259 109 T C 2.150 176.859 174.700 0.015 0.000 1.065 109 T CA 1.129 63.224 62.100 -0.007 0.000 1.167 109 T CB -1.383 67.481 68.868 -0.007 0.000 0.863 109 T HN 0.272 nan 8.240 nan 0.000 0.407 110 G N 1.397 110.202 108.800 0.009 0.000 2.513 110 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.219 110 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.219 110 G C 1.694 176.609 174.900 0.025 0.000 1.160 110 G CA 1.420 46.547 45.100 0.045 0.000 0.767 110 G HN 0.513 nan 8.290 nan 0.000 0.571 111 V N 1.279 121.114 119.914 -0.130 0.000 2.548 111 V HA -0.004 4.115 4.120 -0.001 0.000 0.249 111 V C 3.233 179.311 176.094 -0.026 0.000 1.055 111 V CA 1.637 63.792 62.300 -0.241 0.000 1.065 111 V CB -0.821 30.821 31.823 -0.301 0.000 0.681 111 V HN 0.478 nan 8.190 nan 0.000 0.462 112 A N 1.020 123.851 122.820 0.018 0.000 2.019 112 A HA -0.052 4.267 4.320 -0.001 0.000 0.219 112 A C 2.198 179.843 177.584 0.101 0.000 1.164 112 A CA 1.667 53.732 52.037 0.047 0.000 0.644 112 A CB -0.883 18.130 19.000 0.020 0.000 0.805 112 A HN 0.568 nan 8.150 nan 0.000 0.449 113 G N -2.466 106.431 108.800 0.161 0.000 3.026 113 G HA2 0.214 4.174 3.960 -0.001 0.000 0.208 113 G HA3 0.214 4.174 3.960 -0.001 0.000 0.208 113 G C 0.288 175.275 174.900 0.145 0.000 1.169 113 G CA -0.103 45.078 45.100 0.134 0.000 0.788 113 G HN 0.348 nan 8.290 nan 0.000 0.533 114 F N 1.444 121.372 119.950 -0.038 0.000 2.898 114 F HA 0.213 4.739 4.527 -0.002 0.000 0.290 114 F C 2.112 177.886 175.800 -0.044 0.000 1.195 114 F CA -0.405 57.569 58.000 -0.044 0.000 1.387 114 F CB -0.221 38.731 39.000 -0.079 0.000 0.976 114 F HN -0.025 nan 8.300 nan 0.000 0.510 115 T N -0.222 114.385 114.554 0.088 0.000 2.594 115 T HA -0.308 4.041 4.350 -0.001 0.000 0.266 115 T C 2.027 176.739 174.700 0.020 0.000 1.070 115 T CA 2.092 64.216 62.100 0.040 0.000 1.166 115 T CB -0.150 68.725 68.868 0.012 0.000 0.862 115 T HN 0.330 nan 8.240 nan 0.000 0.436 116 N N 0.762 119.460 118.700 -0.003 0.000 2.120 116 N HA -0.036 4.704 4.740 -0.001 0.000 0.188 116 N C 2.219 177.726 175.510 -0.006 0.000 1.024 116 N CA 1.112 54.152 53.050 -0.015 0.000 0.852 116 N CB -0.535 37.932 38.487 -0.034 0.000 1.003 116 N HN 0.291 nan 8.380 nan 0.000 0.424 117 S N 1.228 116.940 115.700 0.019 0.000 2.383 117 S HA 0.064 4.533 4.470 -0.001 0.000 0.227 117 S C 2.162 176.758 174.600 -0.006 0.000 1.026 117 S CA 0.443 58.658 58.200 0.025 0.000 0.981 117 S CB -0.153 63.118 63.200 0.118 0.000 0.818 117 S HN 0.223 nan 8.310 nan 0.000 0.472 118 L N 0.941 122.176 121.223 0.021 0.000 1.989 118 L HA -0.147 4.192 4.340 -0.001 0.000 0.211 118 L C 2.806 179.670 176.870 -0.010 0.000 1.071 118 L CA 1.398 56.239 54.840 0.002 0.000 0.749 118 L CB -0.450 41.625 42.059 0.026 0.000 0.890 118 L HN 0.232 nan 8.230 nan 0.000 0.431 119 R N -0.431 120.063 120.500 -0.010 0.000 2.083 119 R HA -0.176 4.163 4.340 -0.001 0.000 0.237 119 R C 2.311 178.581 176.300 -0.050 0.000 1.137 119 R CA 1.685 57.769 56.100 -0.025 0.000 0.951 119 R CB -0.323 29.961 30.300 -0.026 0.000 0.851 119 R HN 0.361 nan 8.270 nan 0.000 0.434 120 M N 0.327 119.896 119.600 -0.052 0.000 2.159 120 M HA -0.159 4.320 4.480 -0.001 0.000 0.263 120 M C 2.225 178.455 176.300 -0.118 0.000 1.063 120 M CA 1.474 56.723 55.300 -0.085 0.000 1.110 120 M CB -0.231 32.331 32.600 -0.062 0.000 1.374 120 M HN 0.142 nan 8.290 nan 0.000 0.411 121 L N -0.191 120.999 121.223 -0.055 0.000 2.046 121 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 121 L C 2.678 179.522 176.870 -0.043 0.000 1.077 121 L CA 1.457 56.307 54.840 0.017 0.000 0.747 121 L CB -0.684 41.391 42.059 0.027 0.000 0.896 121 L HN 0.442 nan 8.230 nan 0.000 0.432 122 Q N -0.048 119.726 119.800 -0.044 0.000 2.170 122 Q HA -0.235 4.104 4.340 -0.001 0.000 0.203 122 Q C 1.905 177.832 176.000 -0.121 0.000 0.976 122 Q CA 1.357 57.135 55.803 -0.043 0.000 0.858 122 Q CB 0.125 28.851 28.738 -0.019 0.000 0.907 122 Q HN 0.568 nan 8.270 nan 0.000 0.433 123 Q N -0.245 119.447 119.800 -0.180 0.000 2.403 123 Q HA 0.015 4.354 4.340 -0.001 0.000 0.203 123 Q C -0.406 175.358 176.000 -0.394 0.000 0.932 123 Q CA 0.225 55.894 55.803 -0.223 0.000 0.945 123 Q CB 0.463 29.089 28.738 -0.186 0.000 1.045 123 Q HN 0.226 nan 8.270 nan 0.000 0.511 124 K N -0.049 119.951 120.400 -0.667 0.000 3.230 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.285 124 K C -0.580 175.187 176.600 -1.389 0.000 1.196 124 K CA 0.537 55.943 56.287 -1.469 0.000 0.838 124 K CB -1.479 30.425 32.500 -0.993 0.000 1.262 124 K HN 0.229 nan 8.250 nan 0.000 0.492 125 R N 0.582 120.610 120.500 -0.786 0.000 3.657 125 R HA 0.093 4.433 4.340 -0.001 0.000 0.220 125 R C 0.815 176.982 176.300 -0.221 0.000 1.548 125 R CA -0.268 55.580 56.100 -0.421 0.000 1.465 125 R CB -0.309 29.854 30.300 -0.227 0.000 1.330 125 R HN 0.279 nan 8.270 nan 0.000 0.707 126 W N 0.781 122.085 121.300 0.006 0.000 2.315 126 W HA -0.244 4.416 4.660 0.000 0.000 0.323 126 W C 1.310 177.843 176.519 0.023 0.000 1.233 126 W CA 0.557 57.914 57.345 0.021 0.000 1.267 126 W CB -0.135 29.343 29.460 0.030 0.000 1.160 126 W HN 0.340 nan 8.180 nan 0.000 0.474 127 D N -0.015 120.525 120.400 0.234 0.000 2.178 127 D HA -0.137 4.502 4.640 -0.001 0.000 0.202 127 D C 1.758 178.111 176.300 0.088 0.000 0.974 127 D CA 1.384 55.470 54.000 0.142 0.000 0.841 127 D CB -0.597 40.262 40.800 0.098 0.000 0.953 127 D HN 0.347 nan 8.370 nan 0.000 0.478 128 E N 0.513 120.745 120.200 0.054 0.000 2.072 128 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 128 E C 2.123 178.740 176.600 0.029 0.000 0.985 128 E CA 0.934 57.344 56.400 0.018 0.000 0.801 128 E CB -0.040 29.648 29.700 -0.020 0.000 0.750 128 E HN 0.203 nan 8.360 nan 0.000 0.452 129 A N 1.416 124.266 122.820 0.050 0.000 1.933 129 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 129 A C 2.365 179.997 177.584 0.079 0.000 1.175 129 A CA 1.669 53.737 52.037 0.053 0.000 0.628 129 A CB -0.596 18.448 19.000 0.074 0.000 0.814 129 A HN 0.298 nan 8.150 nan 0.000 0.444 130 A N -0.690 122.202 122.820 0.119 0.000 1.933 130 A HA 0.020 4.340 4.320 -0.001 0.000 0.218 130 A C 2.239 179.860 177.584 0.063 0.000 1.175 130 A CA 1.722 53.837 52.037 0.130 0.000 0.628 130 A CB -0.823 18.265 19.000 0.148 0.000 0.814 130 A HN 0.351 nan 8.150 nan 0.000 0.444 131 V N 0.942 120.873 119.914 0.029 0.000 2.270 131 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 131 V C 2.519 178.592 176.094 -0.034 0.000 1.043 131 V CA 2.127 64.414 62.300 -0.022 0.000 1.014 131 V CB -0.870 30.944 31.823 -0.015 0.000 0.645 131 V HN 0.737 nan 8.190 nan 0.000 0.447 132 N N 0.191 118.888 118.700 -0.005 0.000 2.061 132 N HA -0.195 4.544 4.740 -0.001 0.000 0.193 132 N C 1.919 177.445 175.510 0.027 0.000 1.030 132 N CA 1.796 54.842 53.050 -0.007 0.000 0.856 132 N CB -0.181 38.306 38.487 -0.000 0.000 1.023 132 N HN 0.415 nan 8.380 nan 0.000 0.424 133 L N 0.761 122.048 121.223 0.106 0.000 2.081 133 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 133 L C 2.493 179.515 176.870 0.253 0.000 1.080 133 L CA 1.400 56.413 54.840 0.289 0.000 0.754 133 L CB -0.380 41.926 42.059 0.410 0.000 0.893 133 L HN 0.214 nan 8.230 nan 0.000 0.433 134 A N -0.493 122.310 122.820 -0.029 0.000 2.066 134 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 134 A C 1.227 178.639 177.584 -0.287 0.000 1.157 134 A CA 0.604 52.374 52.037 -0.446 0.000 0.670 134 A CB -0.227 18.253 19.000 -0.867 0.000 0.804 134 A HN 0.284 nan 8.150 nan 0.000 0.453 135 K N 1.900 122.236 120.400 -0.106 0.000 2.278 135 K HA 0.266 4.585 4.320 -0.001 0.000 0.237 135 K C -0.573 176.029 176.600 0.003 0.000 1.229 135 K CA 0.311 56.565 56.287 -0.055 0.000 1.155 135 K CB -0.240 32.223 32.500 -0.061 0.000 1.590 135 K HN 0.485 nan 8.250 nan 0.000 0.290 136 S N -0.879 114.888 115.700 0.110 0.000 2.567 136 S HA 0.259 4.728 4.470 -0.001 0.000 0.270 136 S C 0.500 175.245 174.600 0.242 0.000 1.152 136 S CA -1.196 57.094 58.200 0.151 0.000 0.835 136 S CB 1.830 65.198 63.200 0.279 0.000 1.115 136 S HN 0.507 nan 8.310 nan 0.000 0.459 137 R N -0.176 120.451 120.500 0.211 0.000 2.081 137 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 137 R C 1.906 178.382 176.300 0.293 0.000 1.131 137 R CA 2.089 58.313 56.100 0.208 0.000 0.960 137 R CB -0.537 29.869 30.300 0.176 0.000 0.856 137 R HN 0.786 nan 8.270 nan 0.000 0.436 138 W N 0.777 122.203 121.300 0.210 0.000 2.302 138 W HA -0.339 4.321 4.660 0.000 0.000 0.320 138 W C 1.958 178.604 176.519 0.212 0.000 1.241 138 W CA 2.157 59.640 57.345 0.231 0.000 1.264 138 W CB -1.023 28.648 29.460 0.352 0.000 1.154 138 W HN 0.241 nan 8.180 nan 0.000 0.483 139 Y N 1.718 122.039 120.300 0.035 0.000 2.181 139 Y HA -0.267 4.283 4.550 -0.001 0.000 0.288 139 Y C 2.125 177.935 175.900 -0.150 0.000 1.146 139 Y CA 2.766 60.704 58.100 -0.270 0.000 1.164 139 Y CB -1.026 37.379 38.460 -0.092 0.000 0.982 139 Y HN 0.033 nan 8.280 nan 0.000 0.515 140 N N -0.366 118.366 118.700 0.053 0.000 2.244 140 N HA -0.169 4.570 4.740 -0.001 0.000 0.183 140 N C 1.648 177.101 175.510 -0.096 0.000 1.016 140 N CA 1.429 54.460 53.050 -0.031 0.000 0.866 140 N CB -0.110 38.432 38.487 0.092 0.000 0.980 140 N HN 0.410 nan 8.380 nan 0.000 0.430 141 Q N -0.465 119.307 119.800 -0.046 0.000 2.163 141 Q HA 0.048 4.387 4.340 -0.001 0.000 0.198 141 Q C 0.498 176.434 176.000 -0.106 0.000 0.954 141 Q CA 1.103 56.879 55.803 -0.045 0.000 0.851 141 Q CB -0.003 28.750 28.738 0.024 0.000 0.928 141 Q HN 0.457 nan 8.270 nan 0.000 0.459 142 T N -1.708 112.739 114.554 -0.178 0.000 3.466 142 T HA 0.283 4.633 4.350 -0.001 0.000 0.297 142 T C -2.260 172.212 174.700 -0.379 0.000 1.640 142 T CA -1.621 60.355 62.100 -0.208 0.000 1.631 142 T CB 1.279 70.079 68.868 -0.112 0.000 0.928 142 T HN -0.109 nan 8.240 nan 0.000 0.688 143 P HA -0.108 nan 4.420 nan 0.000 0.215 143 P C 1.240 178.295 177.300 -0.409 0.000 1.153 143 P CA 1.151 63.870 63.100 -0.635 0.000 0.853 143 P CB 0.202 31.529 31.700 -0.622 0.000 0.788 144 N N -0.123 118.421 118.700 -0.259 0.000 2.084 144 N HA -0.150 4.590 4.740 -0.001 0.000 0.190 144 N C 2.021 177.429 175.510 -0.171 0.000 1.030 144 N CA 1.004 53.945 53.050 -0.182 0.000 0.849 144 N CB -0.830 37.578 38.487 -0.131 0.000 1.012 144 N HN 0.188 nan 8.380 nan 0.000 0.423 145 R N 0.797 121.203 120.500 -0.157 0.000 2.070 145 R HA -0.000 4.339 4.340 -0.001 0.000 0.233 145 R C 2.061 178.296 176.300 -0.107 0.000 1.137 145 R CA 1.362 57.410 56.100 -0.086 0.000 0.945 145 R CB -0.294 30.006 30.300 -0.000 0.000 0.845 145 R HN 0.189 nan 8.270 nan 0.000 0.430 146 A N 1.431 124.043 122.820 -0.346 0.000 1.948 146 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 146 A C 1.997 179.476 177.584 -0.174 0.000 1.177 146 A CA 1.789 53.448 52.037 -0.629 0.000 0.636 146 A CB -0.395 17.896 19.000 -1.181 0.000 0.815 146 A HN 0.365 nan 8.150 nan 0.000 0.449 147 K N -0.748 119.580 120.400 -0.121 0.000 2.063 147 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 147 K C 2.337 178.946 176.600 0.014 0.000 1.048 147 K CA 1.609 57.901 56.287 0.008 0.000 0.928 147 K CB -0.217 32.274 32.500 -0.016 0.000 0.713 147 K HN 0.431 nan 8.250 nan 0.000 0.442 148 R N 0.444 120.912 120.500 -0.053 0.000 2.073 148 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 148 R C 2.356 178.732 176.300 0.126 0.000 1.134 148 R CA 1.274 57.315 56.100 -0.099 0.000 0.952 148 R CB -0.428 29.603 30.300 -0.448 0.000 0.850 148 R HN 0.017 nan 8.270 nan 0.000 0.433 149 V N 1.354 121.395 119.914 0.212 0.000 2.358 149 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 149 V C 2.247 178.486 176.094 0.242 0.000 1.047 149 V CA 1.649 64.100 62.300 0.251 0.000 1.035 149 V CB -0.359 31.734 31.823 0.450 0.000 0.658 149 V HN 0.273 nan 8.190 nan 0.000 0.452 150 I N 0.019 120.811 120.570 0.369 0.000 2.286 150 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 150 I C 2.481 178.756 176.117 0.264 0.000 1.115 150 I CA 1.792 63.347 61.300 0.426 0.000 1.392 150 I CB -0.547 37.652 38.000 0.332 0.000 1.065 150 I HN 0.304 nan 8.210 nan 0.000 0.418 151 T N -0.163 114.481 114.554 0.151 0.000 2.867 151 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 151 T C 1.871 176.585 174.700 0.023 0.000 1.057 151 T CA 1.790 63.938 62.100 0.081 0.000 1.136 151 T CB -0.244 68.653 68.868 0.047 0.000 0.874 151 T HN 0.388 nan 8.240 nan 0.000 0.466 152 T N 1.492 116.048 114.554 0.003 0.000 2.737 152 T HA 0.025 4.374 4.350 -0.001 0.000 0.265 152 T C 1.591 176.152 174.700 -0.231 0.000 1.038 152 T CA 0.969 62.969 62.100 -0.167 0.000 1.144 152 T CB -0.533 68.217 68.868 -0.197 0.000 0.866 152 T HN 0.374 nan 8.240 nan 0.000 0.434 153 F N 1.149 121.055 119.950 -0.074 0.000 2.134 153 F HA -0.042 4.485 4.527 -0.001 0.000 0.299 153 F C 2.807 178.473 175.800 -0.224 0.000 1.097 153 F CA 0.956 58.882 58.000 -0.124 0.000 1.264 153 F CB -0.156 38.874 39.000 0.051 0.000 1.001 153 F HN -0.042 nan 8.300 nan 0.000 0.479 154 R N 0.187 120.758 120.500 0.117 0.000 2.081 154 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 154 R C 2.058 178.273 176.300 -0.140 0.000 1.131 154 R CA 2.040 58.180 56.100 0.066 0.000 0.960 154 R CB -0.385 29.981 30.300 0.110 0.000 0.856 154 R HN 0.386 nan 8.270 nan 0.000 0.436 155 T N -4.782 109.660 114.554 -0.187 0.000 3.015 155 T HA 0.204 4.553 4.350 -0.001 0.000 0.250 155 T C 1.226 175.721 174.700 -0.343 0.000 1.057 155 T CA 0.461 62.428 62.100 -0.222 0.000 1.066 155 T CB 0.757 69.550 68.868 -0.125 0.000 0.959 155 T HN 0.362 nan 8.240 nan 0.000 0.488 156 G N 1.943 110.483 108.800 -0.434 0.000 2.179 156 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.257 156 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.257 156 G C 0.223 174.879 174.900 -0.406 0.000 1.010 156 G CA 0.851 45.672 45.100 -0.465 0.000 0.736 156 G HN 1.261 nan 8.290 nan 0.000 0.513 157 T N -4.978 109.357 114.554 -0.365 0.000 2.831 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.287 157 T C 0.336 174.823 174.700 -0.354 0.000 1.070 157 T CA -0.506 61.411 62.100 -0.304 0.000 1.010 157 T CB 1.268 70.069 68.868 -0.112 0.000 1.264 157 T HN 0.283 nan 8.240 nan 0.000 0.532 158 W N 0.609 121.902 121.300 -0.012 0.000 3.325 158 W HA 0.239 4.898 4.660 -0.001 0.000 0.370 158 W C 1.011 177.585 176.519 0.091 0.000 1.169 158 W CA -0.536 56.829 57.345 0.034 0.000 1.874 158 W CB 0.111 29.573 29.460 0.003 0.000 1.076 158 W HN 0.739 nan 8.180 nan 0.000 0.684 159 D N 0.673 121.192 120.400 0.199 0.000 2.190 159 D HA -0.235 4.404 4.640 -0.001 0.000 0.200 159 D C 2.135 178.517 176.300 0.136 0.000 0.992 159 D CA 1.604 55.692 54.000 0.146 0.000 0.854 159 D CB -0.558 40.284 40.800 0.071 0.000 0.936 159 D HN 0.275 nan 8.370 nan 0.000 0.462 160 A N -0.106 122.802 122.820 0.147 0.000 2.121 160 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 160 A C 1.228 178.747 177.584 -0.110 0.000 1.154 160 A CA 0.715 52.749 52.037 -0.005 0.000 0.679 160 A CB -0.510 18.461 19.000 -0.047 0.000 0.795 160 A HN 0.244 nan 8.150 nan 0.000 0.458 161 Y N 0.001 120.376 120.300 0.124 0.000 2.555 161 Y HA 0.193 4.743 4.550 -0.001 0.000 0.259 161 Y C 0.716 176.655 175.900 0.065 0.000 1.179 161 Y CA 0.090 58.252 58.100 0.103 0.000 1.230 161 Y CB -0.000 38.556 38.460 0.161 0.000 1.146 161 Y HN 0.498 nan 8.280 nan 0.000 0.526 162 K N 0.000 120.503 120.400 0.171 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.349 56.287 0.104 0.000 0.838 162 K CB 0.000 32.531 32.500 0.051 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543