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 1tw4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFSGTWQVYA QENYEEFLKA LALPEDLIKM ARDIKPIVEI QQKGDDFVVT DATA SEQUENCE SKTPRQTVTN SFTLGKEADI TTMDGKKLKC TVHLANGKLV TKSEKFSHEQ DATA SEQUENCE EVKGNEMVET ITFGGVTLIR RSKRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.489 177.584 -0.159 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 1 A CB 0.000 18.894 19.000 -0.177 0.000 0.831 2 F N 2.332 122.372 119.950 0.149 0.000 2.754 2 F HA 0.288 4.816 4.527 0.002 0.000 0.297 2 F C 1.171 177.185 175.800 0.357 0.000 1.122 2 F CA 0.758 58.893 58.000 0.224 0.000 1.400 2 F CB 0.384 39.558 39.000 0.290 0.000 1.117 2 F HN 0.023 nan 8.300 nan 0.000 0.587 3 S N 0.626 116.531 115.700 0.343 0.000 2.552 3 S HA 0.433 4.905 4.470 0.002 0.000 0.289 3 S C 0.580 175.349 174.600 0.282 0.000 1.304 3 S CA 0.588 58.945 58.200 0.262 0.000 1.063 3 S CB 0.156 63.409 63.200 0.088 0.000 0.848 3 S HN 0.583 nan 8.310 nan 0.000 0.499 4 G N 1.771 110.682 108.800 0.185 0.000 2.368 4 G HA2 0.272 4.234 3.960 0.002 0.000 0.302 4 G HA3 0.272 4.234 3.960 0.002 0.000 0.302 4 G C -1.263 173.484 174.900 -0.256 0.000 1.329 4 G CA -0.986 44.011 45.100 -0.172 0.000 0.935 4 G HN 0.602 nan 8.290 nan 0.000 0.590 5 T N 0.909 115.176 114.554 -0.479 0.000 2.758 5 T HA 0.564 4.916 4.350 0.002 0.000 0.285 5 T C -1.126 173.320 174.700 -0.422 0.000 0.981 5 T CA 0.142 62.087 62.100 -0.258 0.000 0.965 5 T CB 0.574 69.352 68.868 -0.150 0.000 0.927 5 T HN 0.441 nan 8.240 nan 0.000 0.448 6 W N 2.477 123.813 121.300 0.059 0.000 2.471 6 W HA 0.538 5.199 4.660 0.002 0.000 0.318 6 W C 0.077 176.631 176.519 0.058 0.000 1.034 6 W CA -0.959 56.425 57.345 0.066 0.000 1.224 6 W CB 1.066 30.576 29.460 0.083 0.000 1.335 6 W HN 0.382 nan 8.180 nan 0.000 0.452 7 Q N 2.685 122.638 119.800 0.255 0.000 2.360 7 Q HA 0.411 4.753 4.340 0.002 0.000 0.254 7 Q C -0.727 175.395 176.000 0.203 0.000 0.975 7 Q CA -0.379 55.532 55.803 0.180 0.000 0.912 7 Q CB 1.036 29.848 28.738 0.123 0.000 1.212 7 Q HN 0.408 nan 8.270 nan 0.000 0.452 8 V N 6.576 126.560 119.914 0.116 0.000 2.599 8 V HA -0.052 4.069 4.120 0.002 0.000 0.300 8 V C 0.266 176.390 176.094 0.051 0.000 1.034 8 V CA 0.821 63.130 62.300 0.016 0.000 1.115 8 V CB -0.285 31.498 31.823 -0.067 0.000 0.934 8 V HN 0.956 nan 8.190 nan 0.000 0.485 9 Y N 2.707 122.998 120.300 -0.016 0.000 2.425 9 Y HA 0.810 5.361 4.550 0.001 0.000 0.261 9 Y C 0.290 176.164 175.900 -0.044 0.000 1.084 9 Y CA -0.044 58.043 58.100 -0.022 0.000 1.248 9 Y CB 0.258 38.719 38.460 0.002 0.000 1.270 9 Y HN 0.554 nan 8.280 nan 0.000 0.524 10 A N 1.843 124.354 122.820 -0.514 0.000 2.520 10 A HA 0.743 5.065 4.320 0.002 0.000 0.298 10 A C -1.455 175.926 177.584 -0.338 0.000 1.051 10 A CA -0.715 51.109 52.037 -0.354 0.000 0.690 10 A CB 1.244 20.019 19.000 -0.376 0.000 1.281 10 A HN 0.394 nan 8.150 nan 0.000 0.402 11 Q N 1.580 121.235 119.800 -0.242 0.000 3.345 11 Q HA 0.356 4.698 4.340 0.002 0.000 0.204 11 Q C -1.023 174.921 176.000 -0.095 0.000 0.847 11 Q CA -0.622 55.040 55.803 -0.235 0.000 0.780 11 Q CB 0.980 29.443 28.738 -0.458 0.000 1.426 11 Q HN 0.606 nan 8.270 nan 0.000 0.460 12 E N 2.382 122.545 120.200 -0.062 0.000 2.384 12 E HA 0.070 4.421 4.350 0.002 0.000 0.266 12 E C 0.065 176.691 176.600 0.045 0.000 1.012 12 E CA 0.513 56.911 56.400 -0.004 0.000 0.901 12 E CB 0.379 30.069 29.700 -0.015 0.000 0.967 12 E HN 0.520 nan 8.360 nan 0.000 0.435 13 N N 2.933 121.679 118.700 0.078 0.000 2.735 13 N HA -0.280 4.462 4.740 0.002 0.000 0.248 13 N C -0.145 175.474 175.510 0.182 0.000 1.083 13 N CA 0.741 53.856 53.050 0.109 0.000 0.703 13 N CB -1.273 37.267 38.487 0.088 0.000 1.005 13 N HN 0.558 nan 8.380 nan 0.000 0.550 14 Y N 1.122 121.442 120.300 0.033 0.000 2.114 14 Y HA -0.161 4.390 4.550 0.002 0.000 0.284 14 Y C 2.055 178.020 175.900 0.109 0.000 1.143 14 Y CA 2.288 60.421 58.100 0.054 0.000 1.135 14 Y CB -0.089 38.380 38.460 0.016 0.000 0.980 14 Y HN 0.197 nan 8.280 nan 0.000 0.499 15 E N 0.034 120.280 120.200 0.077 0.000 2.085 15 E HA -0.194 4.158 4.350 0.002 0.000 0.194 15 E C 2.008 178.598 176.600 -0.017 0.000 0.994 15 E CA 1.560 57.942 56.400 -0.031 0.000 0.801 15 E CB -0.195 29.519 29.700 0.024 0.000 0.743 15 E HN 0.396 nan 8.360 nan 0.000 0.453 16 E N -0.178 120.051 120.200 0.049 0.000 2.150 16 E HA -0.149 4.203 4.350 0.002 0.000 0.193 16 E C 1.819 178.458 176.600 0.065 0.000 0.985 16 E CA 0.580 57.011 56.400 0.052 0.000 0.814 16 E CB -0.296 29.450 29.700 0.076 0.000 0.752 16 E HN 0.283 nan 8.360 nan 0.000 0.466 17 F N 1.195 121.116 119.950 -0.048 0.000 2.146 17 F HA -0.080 4.449 4.527 0.003 0.000 0.298 17 F C 2.086 177.809 175.800 -0.127 0.000 1.096 17 F CA 0.932 58.902 58.000 -0.050 0.000 1.275 17 F CB -0.154 38.825 39.000 -0.036 0.000 1.008 17 F HN -0.083 nan 8.300 nan 0.000 0.480 18 L N -0.008 121.125 121.223 -0.150 0.000 2.083 18 L HA -0.240 4.102 4.340 0.002 0.000 0.209 18 L C 2.387 179.120 176.870 -0.229 0.000 1.083 18 L CA 1.543 56.226 54.840 -0.262 0.000 0.752 18 L CB -0.766 41.115 42.059 -0.297 0.000 0.899 18 L HN 0.097 nan 8.230 nan 0.000 0.433 19 K N 0.263 120.572 120.400 -0.152 0.000 2.025 19 K HA -0.101 4.221 4.320 0.002 0.000 0.207 19 K C 2.257 178.792 176.600 -0.109 0.000 1.049 19 K CA 1.289 57.512 56.287 -0.106 0.000 0.933 19 K CB -0.274 32.192 32.500 -0.057 0.000 0.714 19 K HN 0.247 nan 8.250 nan 0.000 0.438 20 A N 1.115 123.863 122.820 -0.120 0.000 2.024 20 A HA -0.149 4.172 4.320 0.002 0.000 0.220 20 A C 1.940 179.487 177.584 -0.061 0.000 1.164 20 A CA 1.212 53.215 52.037 -0.056 0.000 0.643 20 A CB -0.336 18.640 19.000 -0.039 0.000 0.806 20 A HN 0.175 nan 8.150 nan 0.000 0.451 21 L N -1.616 119.405 121.223 -0.336 0.000 2.554 21 L HA 0.339 4.680 4.340 0.002 0.000 0.226 21 L C 1.553 178.259 176.870 -0.274 0.000 1.137 21 L CA 1.017 55.533 54.840 -0.539 0.000 0.863 21 L CB -0.523 41.109 42.059 -0.711 0.000 0.985 21 L HN 0.775 nan 8.230 nan 0.000 0.451 22 A N -0.839 121.887 122.820 -0.157 0.000 2.791 22 A HA -0.233 4.089 4.320 0.002 0.000 0.292 22 A C 0.449 177.968 177.584 -0.109 0.000 1.487 22 A CA 0.639 52.620 52.037 -0.095 0.000 0.760 22 A CB -2.550 16.425 19.000 -0.043 0.000 1.031 22 A HN 0.278 nan 8.150 nan 0.000 0.503 23 L N -0.470 120.670 121.223 -0.139 0.000 2.417 23 L HA 0.352 4.694 4.340 0.002 0.000 0.268 23 L C -1.629 175.192 176.870 -0.082 0.000 1.158 23 L CA -2.037 52.731 54.840 -0.119 0.000 0.819 23 L CB 0.259 42.234 42.059 -0.140 0.000 1.112 23 L HN 0.137 nan 8.230 nan 0.000 0.458 24 P HA -0.046 nan 4.420 nan 0.000 0.263 24 P C 0.085 177.358 177.300 -0.044 0.000 1.175 24 P CA 0.227 63.300 63.100 -0.045 0.000 0.761 24 P CB 0.461 32.140 31.700 -0.036 0.000 0.794 25 E N 1.346 121.525 120.200 -0.035 0.000 2.153 25 E HA -0.200 4.152 4.350 0.002 0.000 0.194 25 E C 0.995 177.581 176.600 -0.023 0.000 0.988 25 E CA 1.040 57.422 56.400 -0.030 0.000 0.811 25 E CB -0.164 29.522 29.700 -0.022 0.000 0.746 25 E HN 0.533 nan 8.360 nan 0.000 0.466 26 D N 0.693 121.081 120.400 -0.020 0.000 2.144 26 D HA -0.121 4.520 4.640 0.002 0.000 0.200 26 D C 2.006 178.298 176.300 -0.013 0.000 0.978 26 D CA 0.621 54.613 54.000 -0.013 0.000 0.833 26 D CB -0.025 40.769 40.800 -0.010 0.000 0.961 26 D HN 0.111 nan 8.370 nan 0.000 0.470 27 L N 0.882 122.092 121.223 -0.021 0.000 2.072 27 L HA -0.021 4.321 4.340 0.002 0.000 0.205 27 L C 2.109 178.964 176.870 -0.025 0.000 1.079 27 L CA 1.133 55.960 54.840 -0.022 0.000 0.752 27 L CB -0.407 41.633 42.059 -0.032 0.000 0.906 27 L HN -0.076 nan 8.230 nan 0.000 0.436 28 I N 0.348 120.893 120.570 -0.041 0.000 2.142 28 I HA -0.332 3.840 4.170 0.002 0.000 0.240 28 I C 2.464 178.568 176.117 -0.022 0.000 1.078 28 I CA 1.935 63.203 61.300 -0.054 0.000 1.343 28 I CB -0.499 37.459 38.000 -0.069 0.000 1.046 28 I HN 0.359 nan 8.210 nan 0.000 0.405 29 K N 0.692 121.086 120.400 -0.010 0.000 2.362 29 K HA -0.165 4.156 4.320 0.002 0.000 0.200 29 K C 2.033 178.643 176.600 0.017 0.000 1.046 29 K CA 1.383 57.674 56.287 0.006 0.000 0.952 29 K CB -0.241 32.261 32.500 0.003 0.000 0.753 29 K HN 0.344 nan 8.250 nan 0.000 0.466 30 M N 0.397 120.005 119.600 0.013 0.000 2.394 30 M HA 0.087 4.569 4.480 0.002 0.000 0.266 30 M C 1.828 178.150 176.300 0.038 0.000 1.098 30 M CA 1.104 56.416 55.300 0.021 0.000 1.149 30 M CB 0.279 32.887 32.600 0.012 0.000 1.369 30 M HN 0.334 nan 8.290 nan 0.000 0.450 31 A N 0.107 122.954 122.820 0.045 0.000 2.288 31 A HA 0.068 4.389 4.320 0.002 0.000 0.216 31 A C 1.777 179.463 177.584 0.170 0.000 1.199 31 A CA -0.006 52.083 52.037 0.087 0.000 0.891 31 A CB -0.401 18.643 19.000 0.074 0.000 0.923 31 A HN 0.621 nan 8.150 nan 0.000 0.500 32 R N -0.188 120.392 120.500 0.133 0.000 2.211 32 R HA -0.133 4.209 4.340 0.002 0.000 0.240 32 R C -0.014 176.446 176.300 0.267 0.000 1.144 32 R CA 1.836 58.070 56.100 0.223 0.000 0.992 32 R CB -0.371 29.993 30.300 0.108 0.000 0.869 32 R HN 0.172 nan 8.270 nan 0.000 0.462 33 D N 0.334 120.825 120.400 0.151 0.000 2.398 33 D HA 0.239 4.880 4.640 0.002 0.000 0.210 33 D C 0.106 176.440 176.300 0.056 0.000 1.094 33 D CA -0.004 54.050 54.000 0.089 0.000 0.839 33 D CB 0.343 41.180 40.800 0.061 0.000 0.963 33 D HN 0.221 nan 8.370 nan 0.000 0.506 34 I N 1.171 121.789 120.570 0.081 0.000 2.371 34 I HA 0.107 4.279 4.170 0.002 0.000 0.290 34 I C 0.190 176.300 176.117 -0.012 0.000 1.028 34 I CA -0.302 61.025 61.300 0.046 0.000 1.345 34 I CB 0.774 38.816 38.000 0.070 0.000 1.407 34 I HN -0.513 nan 8.210 nan 0.000 0.501 35 K N 8.315 128.700 120.400 -0.025 0.000 2.347 35 K HA 0.379 4.700 4.320 0.002 0.000 0.262 35 K C -2.308 174.287 176.600 -0.009 0.000 1.052 35 K CA -1.526 54.726 56.287 -0.058 0.000 0.946 35 K CB 0.775 33.252 32.500 -0.038 0.000 1.220 35 K HN 0.262 nan 8.250 nan 0.000 0.450 36 P HA 0.229 nan 4.420 nan 0.000 0.274 36 P C -0.448 176.883 177.300 0.052 0.000 1.256 36 P CA -0.377 62.742 63.100 0.031 0.000 0.795 36 P CB 1.042 32.766 31.700 0.040 0.000 1.038 37 I N 0.140 120.750 120.570 0.067 0.000 2.404 37 I HA 0.278 4.449 4.170 0.002 0.000 0.293 37 I C -0.316 175.870 176.117 0.116 0.000 0.992 37 I CA -1.083 60.274 61.300 0.094 0.000 1.149 37 I CB 2.038 40.080 38.000 0.070 0.000 1.315 37 I HN -0.030 nan 8.210 nan 0.000 0.446 38 V N 5.659 125.680 119.914 0.179 0.000 2.409 38 V HA 0.283 4.404 4.120 0.002 0.000 0.291 38 V C -0.080 176.176 176.094 0.271 0.000 1.020 38 V CA -0.672 61.749 62.300 0.201 0.000 0.848 38 V CB 1.633 33.575 31.823 0.198 0.000 0.990 38 V HN 0.706 nan 8.190 nan 0.000 0.430 39 E N 4.988 125.306 120.200 0.196 0.000 2.146 39 E HA 0.563 4.915 4.350 0.002 0.000 0.282 39 E C -1.229 175.502 176.600 0.218 0.000 0.989 39 E CA -0.441 56.067 56.400 0.180 0.000 0.799 39 E CB 1.038 30.797 29.700 0.099 0.000 1.088 39 E HN 0.640 nan 8.360 nan 0.000 0.397 40 I N 4.220 124.964 120.570 0.291 0.000 2.406 40 I HA 0.200 4.371 4.170 0.002 0.000 0.290 40 I C -0.419 175.804 176.117 0.177 0.000 0.999 40 I CA -0.636 60.835 61.300 0.285 0.000 1.124 40 I CB 1.904 40.169 38.000 0.441 0.000 1.289 40 I HN 0.492 nan 8.210 nan 0.000 0.441 41 Q N 7.173 127.017 119.800 0.075 0.000 2.363 41 Q HA 0.313 4.654 4.340 0.002 0.000 0.265 41 Q C -1.155 174.748 176.000 -0.162 0.000 1.032 41 Q CA -0.604 55.188 55.803 -0.019 0.000 0.746 41 Q CB 1.593 30.316 28.738 -0.024 0.000 1.237 41 Q HN 0.636 nan 8.270 nan 0.000 0.475 42 Q N 4.289 123.946 119.800 -0.238 0.000 2.348 42 Q HA 0.330 4.671 4.340 0.002 0.000 0.265 42 Q C -1.355 174.450 176.000 -0.325 0.000 0.998 42 Q CA -0.488 54.980 55.803 -0.558 0.000 0.831 42 Q CB 1.021 29.308 28.738 -0.753 0.000 1.251 42 Q HN 0.429 nan 8.270 nan 0.000 0.456 43 K N 3.543 123.766 120.400 -0.295 0.000 2.473 43 K HA 0.438 4.759 4.320 0.002 0.000 0.246 43 K C 0.210 176.728 176.600 -0.135 0.000 1.011 43 K CA 0.054 56.246 56.287 -0.159 0.000 0.984 43 K CB 1.422 33.857 32.500 -0.109 0.000 1.250 43 K HN 0.962 nan 8.250 nan 0.000 0.454 44 G N 3.093 111.833 108.800 -0.101 0.000 2.557 44 G HA2 -0.333 3.628 3.960 0.002 0.000 0.292 44 G HA3 -0.333 3.628 3.960 0.002 0.000 0.292 44 G C 0.258 175.134 174.900 -0.041 0.000 1.162 44 G CA 0.373 45.446 45.100 -0.044 0.000 0.964 44 G HN 0.607 nan 8.290 nan 0.000 0.541 45 D N 2.072 122.482 120.400 0.017 0.000 2.369 45 D HA 0.248 4.890 4.640 0.002 0.000 0.211 45 D C -0.048 176.341 176.300 0.149 0.000 1.077 45 D CA 0.275 54.350 54.000 0.126 0.000 0.842 45 D CB 0.132 41.019 40.800 0.144 0.000 0.947 45 D HN 0.346 nan 8.370 nan 0.000 0.509 46 D N 0.538 120.927 120.400 -0.019 0.000 2.280 46 D HA 0.171 4.812 4.640 0.002 0.000 0.243 46 D C -0.196 175.970 176.300 -0.224 0.000 1.129 46 D CA -0.089 53.883 54.000 -0.048 0.000 0.848 46 D CB 0.613 41.378 40.800 -0.058 0.000 1.107 46 D HN -0.097 nan 8.370 nan 0.000 0.471 47 F N 0.829 120.501 119.950 -0.464 0.000 2.480 47 F HA 0.442 4.971 4.527 0.002 0.000 0.329 47 F C 0.304 175.780 175.800 -0.541 0.000 1.091 47 F CA -0.978 56.646 58.000 -0.626 0.000 0.972 47 F CB 1.752 39.974 39.000 -1.298 0.000 1.150 47 F HN -0.057 nan 8.300 nan 0.000 0.467 48 V N 3.874 123.712 119.914 -0.126 0.000 2.447 48 V HA 0.471 4.592 4.120 0.002 0.000 0.292 48 V C -0.961 175.153 176.094 0.035 0.000 1.021 48 V CA -0.703 61.566 62.300 -0.052 0.000 0.850 48 V CB 1.633 33.437 31.823 -0.032 0.000 1.005 48 V HN 0.506 nan 8.190 nan 0.000 0.426 49 V N 3.693 123.658 119.914 0.085 0.000 2.487 49 V HA 0.610 4.732 4.120 0.002 0.000 0.298 49 V C 0.050 176.211 176.094 0.112 0.000 1.028 49 V CA -0.271 62.115 62.300 0.142 0.000 0.860 49 V CB 2.215 34.169 31.823 0.218 0.000 0.991 49 V HN 0.859 nan 8.190 nan 0.000 0.427 50 T N 3.131 117.747 114.554 0.104 0.000 2.847 50 T HA 0.374 4.726 4.350 0.002 0.000 0.291 50 T C -0.122 174.629 174.700 0.085 0.000 0.998 50 T CA -0.346 61.802 62.100 0.080 0.000 0.967 50 T CB 1.363 70.269 68.868 0.063 0.000 0.954 50 T HN 0.575 nan 8.240 nan 0.000 0.441 51 S N 3.644 119.387 115.700 0.071 0.000 2.480 51 S HA 0.492 4.963 4.470 0.002 0.000 0.286 51 S C -0.132 174.502 174.600 0.055 0.000 1.180 51 S CA -0.846 57.395 58.200 0.068 0.000 1.075 51 S CB 0.692 63.926 63.200 0.056 0.000 0.996 51 S HN 0.514 nan 8.310 nan 0.000 0.487 52 K N 1.628 122.062 120.400 0.056 0.000 2.371 52 K HA 0.643 4.964 4.320 0.002 0.000 0.251 52 K C -0.461 176.165 176.600 0.042 0.000 0.934 52 K CA -0.828 55.486 56.287 0.045 0.000 0.798 52 K CB 2.021 34.546 32.500 0.043 0.000 1.204 52 K HN 0.682 nan 8.250 nan 0.000 0.427 53 T N -1.916 112.659 114.554 0.036 0.000 2.887 53 T HA 0.363 4.715 4.350 0.002 0.000 0.292 53 T C -2.150 172.567 174.700 0.028 0.000 1.087 53 T CA -1.941 60.179 62.100 0.034 0.000 1.009 53 T CB 1.584 70.473 68.868 0.036 0.000 1.203 53 T HN 0.116 nan 8.240 nan 0.000 0.518 54 P HA -0.009 nan 4.420 nan 0.000 0.216 54 P C 1.472 178.784 177.300 0.019 0.000 1.153 54 P CA 1.129 64.242 63.100 0.021 0.000 0.858 54 P CB 0.119 31.831 31.700 0.019 0.000 0.789 55 R N -0.958 119.554 120.500 0.020 0.000 2.093 55 R HA 0.035 4.376 4.340 0.002 0.000 0.224 55 R C 1.224 177.534 176.300 0.017 0.000 1.101 55 R CA 0.854 56.964 56.100 0.017 0.000 0.979 55 R CB -0.050 30.260 30.300 0.017 0.000 0.877 55 R HN 0.436 nan 8.270 nan 0.000 0.441 56 Q N -0.644 119.168 119.800 0.020 0.000 2.534 56 Q HA 0.356 4.697 4.340 0.002 0.000 0.290 56 Q C -1.371 174.643 176.000 0.024 0.000 0.991 56 Q CA -1.051 54.764 55.803 0.019 0.000 0.783 56 Q CB 2.098 30.846 28.738 0.017 0.000 1.470 56 Q HN -0.024 nan 8.270 nan 0.000 0.406 57 T N -1.606 112.961 114.554 0.023 0.000 2.893 57 T HA 0.762 5.114 4.350 0.002 0.000 0.291 57 T C -0.905 173.811 174.700 0.026 0.000 1.028 57 T CA -0.707 61.410 62.100 0.028 0.000 0.995 57 T CB 1.708 70.593 68.868 0.028 0.000 1.051 57 T HN 0.457 nan 8.240 nan 0.000 0.470 58 V N 2.360 122.292 119.914 0.030 0.000 2.577 58 V HA 0.589 4.710 4.120 0.002 0.000 0.303 58 V C -0.143 175.973 176.094 0.038 0.000 1.042 58 V CA -0.648 61.668 62.300 0.028 0.000 0.872 58 V CB 2.073 33.908 31.823 0.020 0.000 0.998 58 V HN 1.180 nan 8.190 nan 0.000 0.423 59 T N 4.740 119.317 114.554 0.039 0.000 2.855 59 T HA 0.562 4.913 4.350 0.002 0.000 0.281 59 T C -0.508 174.227 174.700 0.058 0.000 1.007 59 T CA -0.651 61.478 62.100 0.049 0.000 1.009 59 T CB 1.087 69.979 68.868 0.041 0.000 0.983 59 T HN 0.615 nan 8.240 nan 0.000 0.455 60 N N 0.839 119.590 118.700 0.086 0.000 2.242 60 N HA 0.547 5.289 4.740 0.002 0.000 0.292 60 N C -1.331 174.264 175.510 0.142 0.000 1.125 60 N CA -0.616 52.508 53.050 0.123 0.000 0.783 60 N CB 2.525 41.106 38.487 0.157 0.000 1.558 60 N HN 0.438 nan 8.380 nan 0.000 0.472 61 S N 0.797 116.587 115.700 0.150 0.000 2.526 61 S HA 0.828 5.299 4.470 0.002 0.000 0.293 61 S C -1.183 173.535 174.600 0.196 0.000 1.092 61 S CA -0.661 57.584 58.200 0.074 0.000 0.980 61 S CB 0.927 64.149 63.200 0.037 0.000 1.048 61 S HN 0.499 nan 8.310 nan 0.000 0.483 62 F N -1.230 118.761 119.950 0.069 0.000 2.719 62 F HA 0.721 5.250 4.527 0.002 0.000 0.309 62 F C -0.980 174.883 175.800 0.105 0.000 1.138 62 F CA -0.783 57.243 58.000 0.043 0.000 0.943 62 F CB 0.975 39.955 39.000 -0.034 0.000 1.304 62 F HN 0.322 nan 8.300 nan 0.000 0.445 63 T N 3.118 117.843 114.554 0.285 0.000 2.841 63 T HA 0.519 4.871 4.350 0.002 0.000 0.283 63 T C -0.361 174.500 174.700 0.269 0.000 1.000 63 T CA -0.669 61.569 62.100 0.229 0.000 0.977 63 T CB 1.487 70.438 68.868 0.138 0.000 0.979 63 T HN 0.684 nan 8.240 nan 0.000 0.446 64 L N 2.776 124.166 121.223 0.277 0.000 2.601 64 L HA 0.261 4.602 4.340 0.002 0.000 0.277 64 L C 1.588 178.549 176.870 0.151 0.000 1.219 64 L CA 0.745 55.711 54.840 0.210 0.000 0.915 64 L CB -0.145 42.050 42.059 0.228 0.000 1.160 64 L HN 1.124 nan 8.230 nan 0.000 0.494 65 G N 2.588 111.463 108.800 0.126 0.000 2.176 65 G HA2 -0.257 3.704 3.960 0.002 0.000 0.253 65 G HA3 -0.257 3.704 3.960 0.002 0.000 0.253 65 G C 0.156 175.098 174.900 0.070 0.000 0.979 65 G CA -0.101 45.053 45.100 0.089 0.000 0.641 65 G HN 0.570 nan 8.290 nan 0.000 0.530 66 K N 0.568 121.019 120.400 0.084 0.000 2.426 66 K HA 0.445 4.767 4.320 0.002 0.000 0.254 66 K C -0.175 176.464 176.600 0.066 0.000 0.936 66 K CA -0.763 55.565 56.287 0.069 0.000 0.801 66 K CB 2.282 34.827 32.500 0.076 0.000 1.139 66 K HN 0.276 nan 8.250 nan 0.000 0.424 67 E N 2.058 122.284 120.200 0.044 0.000 2.465 67 E HA 0.127 4.478 4.350 0.002 0.000 0.260 67 E C -1.062 175.566 176.600 0.047 0.000 0.980 67 E CA -0.106 56.314 56.400 0.033 0.000 0.927 67 E CB 0.602 30.314 29.700 0.021 0.000 0.934 67 E HN 0.613 nan 8.360 nan 0.000 0.459 68 A N 4.720 127.566 122.820 0.044 0.000 2.413 68 A HA 0.351 4.672 4.320 0.002 0.000 0.307 68 A C -1.047 176.562 177.584 0.042 0.000 1.087 68 A CA -0.905 51.171 52.037 0.065 0.000 0.750 68 A CB 1.309 20.386 19.000 0.128 0.000 1.296 68 A HN 0.684 nan 8.150 nan 0.000 0.423 69 D N 1.484 121.913 120.400 0.048 0.000 2.308 69 D HA 0.404 5.046 4.640 0.002 0.000 0.251 69 D C -0.403 175.918 176.300 0.036 0.000 1.127 69 D CA 0.429 54.450 54.000 0.036 0.000 0.876 69 D CB 1.140 41.961 40.800 0.034 0.000 1.176 69 D HN 0.224 nan 8.370 nan 0.000 0.446 70 I N 1.614 122.195 120.570 0.018 0.000 2.569 70 I HA 0.229 4.401 4.170 0.002 0.000 0.296 70 I C 0.432 176.548 176.117 -0.001 0.000 1.028 70 I CA -0.476 60.826 61.300 0.003 0.000 1.082 70 I CB 1.896 39.872 38.000 -0.039 0.000 1.264 70 I HN 0.085 nan 8.210 nan 0.000 0.429 71 T N 3.881 118.435 114.554 -0.000 0.000 2.829 71 T HA 0.528 4.879 4.350 0.002 0.000 0.280 71 T C 0.326 175.014 174.700 -0.021 0.000 0.999 71 T CA -0.515 61.582 62.100 -0.005 0.000 0.983 71 T CB 1.705 70.577 68.868 0.008 0.000 0.968 71 T HN 0.760 nan 8.240 nan 0.000 0.446 72 T N 0.306 114.841 114.554 -0.031 0.000 2.912 72 T HA 0.462 4.814 4.350 0.002 0.000 0.280 72 T C 1.296 175.980 174.700 -0.026 0.000 0.989 72 T CA -0.944 61.130 62.100 -0.044 0.000 0.995 72 T CB 1.054 69.881 68.868 -0.068 0.000 1.077 72 T HN 0.528 nan 8.240 nan 0.000 0.531 73 M N 1.032 120.618 119.600 -0.023 0.000 2.562 73 M HA 0.005 4.486 4.480 0.002 0.000 0.257 73 M C 0.547 176.839 176.300 -0.014 0.000 1.099 73 M CA 1.049 56.344 55.300 -0.008 0.000 1.099 73 M CB -0.110 32.493 32.600 0.005 0.000 1.427 73 M HN 0.802 nan 8.290 nan 0.000 0.489 74 D N -1.561 118.822 120.400 -0.029 0.000 2.463 74 D HA 0.231 4.872 4.640 0.002 0.000 0.224 74 D C 1.075 177.356 176.300 -0.031 0.000 1.174 74 D CA 0.564 54.544 54.000 -0.033 0.000 0.829 74 D CB -0.164 40.605 40.800 -0.052 0.000 0.993 74 D HN 0.406 nan 8.370 nan 0.000 0.497 75 G N 0.613 109.399 108.800 -0.023 0.000 2.217 75 G HA2 -0.308 3.654 3.960 0.002 0.000 0.246 75 G HA3 -0.308 3.654 3.960 0.002 0.000 0.246 75 G C 0.352 175.241 174.900 -0.018 0.000 0.990 75 G CA 0.055 45.145 45.100 -0.017 0.000 0.627 75 G HN 0.443 nan 8.290 nan 0.000 0.522 76 K N 0.558 120.942 120.400 -0.027 0.000 2.336 76 K HA 0.459 4.781 4.320 0.002 0.000 0.262 76 K C 0.169 176.762 176.600 -0.013 0.000 0.992 76 K CA 0.404 56.678 56.287 -0.022 0.000 0.927 76 K CB 0.437 32.915 32.500 -0.037 0.000 0.956 76 K HN 0.209 nan 8.250 nan 0.000 0.495 77 K N 2.191 122.591 120.400 -0.001 0.000 2.443 77 K HA 0.483 4.805 4.320 0.002 0.000 0.252 77 K C -0.888 175.724 176.600 0.020 0.000 0.933 77 K CA -0.564 55.727 56.287 0.007 0.000 0.792 77 K CB 1.312 33.818 32.500 0.009 0.000 1.185 77 K HN 0.526 nan 8.250 nan 0.000 0.425 78 L N -1.467 119.770 121.223 0.024 0.000 2.801 78 L HA 0.628 4.969 4.340 0.002 0.000 0.264 78 L C -1.635 175.257 176.870 0.037 0.000 1.086 78 L CA -1.329 53.538 54.840 0.045 0.000 0.920 78 L CB 1.692 43.801 42.059 0.084 0.000 1.529 78 L HN 0.341 nan 8.230 nan 0.000 0.399 79 K N 0.006 120.434 120.400 0.045 0.000 2.328 79 K HA 0.809 5.130 4.320 0.002 0.000 0.246 79 K C -1.613 175.007 176.600 0.032 0.000 0.955 79 K CA -0.680 55.624 56.287 0.030 0.000 0.817 79 K CB 2.191 34.704 32.500 0.022 0.000 1.208 79 K HN 0.727 nan 8.250 nan 0.000 0.432 80 C N 0.683 119.985 119.300 0.004 0.000 3.241 80 C HA 0.421 4.883 4.460 0.002 0.000 0.348 80 C C -1.192 173.775 174.990 -0.039 0.000 1.180 80 C CA -0.313 58.697 59.018 -0.013 0.000 1.273 80 C CB 1.750 29.476 27.740 -0.024 0.000 1.620 80 C HN 0.841 nan 8.230 nan 0.000 0.510 81 T N 4.177 118.720 114.554 -0.019 0.000 2.947 81 T HA 0.401 4.752 4.350 0.002 0.000 0.337 81 T C -0.100 174.611 174.700 0.017 0.000 1.139 81 T CA -0.166 61.938 62.100 0.006 0.000 0.992 81 T CB 0.536 69.421 68.868 0.027 0.000 1.043 81 T HN 0.609 nan 8.240 nan 0.000 0.498 82 V N 6.621 126.475 119.914 -0.101 0.000 2.686 82 V HA 0.342 4.463 4.120 0.002 0.000 0.295 82 V C 0.522 176.603 176.094 -0.022 0.000 1.055 82 V CA -0.312 61.856 62.300 -0.219 0.000 1.050 82 V CB 0.111 31.590 31.823 -0.572 0.000 0.984 82 V HN 0.905 nan 8.190 nan 0.000 0.482 83 H N 3.235 122.240 119.070 -0.109 0.000 2.966 83 H HA 0.612 5.169 4.556 0.002 0.000 0.330 83 H C -1.663 173.646 175.328 -0.031 0.000 1.292 83 H CA -1.322 54.703 56.048 -0.037 0.000 1.127 83 H CB 1.637 31.389 29.762 -0.015 0.000 1.863 83 H HN 0.426 nan 8.280 nan 0.000 0.543 84 L N 1.242 122.533 121.223 0.113 0.000 2.296 84 L HA 0.624 4.965 4.340 0.002 0.000 0.286 84 L C -0.048 176.921 176.870 0.164 0.000 1.023 84 L CA -0.947 53.943 54.840 0.083 0.000 0.812 84 L CB 1.579 43.729 42.059 0.152 0.000 1.223 84 L HN 0.767 nan 8.230 nan 0.000 0.421 85 A N 3.291 126.171 122.820 0.101 0.000 2.293 85 A HA 0.377 4.699 4.320 0.002 0.000 0.312 85 A C 0.326 177.965 177.584 0.091 0.000 1.309 85 A CA -0.468 51.647 52.037 0.131 0.000 0.839 85 A CB 0.186 19.260 19.000 0.122 0.000 1.155 85 A HN 0.930 nan 8.150 nan 0.000 0.501 86 N N 1.661 120.414 118.700 0.089 0.000 2.725 86 N HA -0.269 4.473 4.740 0.002 0.000 0.251 86 N C 1.060 176.619 175.510 0.083 0.000 1.031 86 N CA 1.308 54.401 53.050 0.072 0.000 0.720 86 N CB -0.662 37.858 38.487 0.054 0.000 0.930 86 N HN 1.911 nan 8.380 nan 0.000 0.543 87 G N -0.763 108.104 108.800 0.112 0.000 2.234 87 G HA2 -0.353 3.609 3.960 0.002 0.000 0.260 87 G HA3 -0.353 3.609 3.960 0.002 0.000 0.260 87 G C 0.078 175.119 174.900 0.235 0.000 0.987 87 G CA 0.962 46.153 45.100 0.152 0.000 0.625 87 G HN 0.489 nan 8.290 nan 0.000 0.532 88 K N -0.018 120.482 120.400 0.167 0.000 2.174 88 K HA 0.602 4.924 4.320 0.002 0.000 0.275 88 K C -0.192 176.443 176.600 0.058 0.000 1.015 88 K CA -0.937 55.454 56.287 0.174 0.000 0.933 88 K CB 1.834 34.378 32.500 0.073 0.000 1.025 88 K HN 0.084 nan 8.250 nan 0.000 0.463 89 L N 3.274 124.469 121.223 -0.047 0.000 2.360 89 L HA 0.173 4.514 4.340 0.002 0.000 0.276 89 L C -0.991 175.725 176.870 -0.257 0.000 1.121 89 L CA 0.065 54.705 54.840 -0.333 0.000 0.845 89 L CB 0.995 42.639 42.059 -0.691 0.000 1.143 89 L HN 0.306 nan 8.230 nan 0.000 0.452 90 V N 3.851 123.525 119.914 -0.399 0.000 2.709 90 V HA 0.581 4.703 4.120 0.002 0.000 0.308 90 V C -0.314 175.545 176.094 -0.392 0.000 1.062 90 V CA -0.571 61.500 62.300 -0.381 0.000 0.901 90 V CB 2.213 33.730 31.823 -0.510 0.000 1.003 90 V HN 0.767 nan 8.190 nan 0.000 0.425 91 T N 5.230 119.698 114.554 -0.144 0.000 2.965 91 T HA 0.531 4.882 4.350 0.002 0.000 0.306 91 T C -0.782 174.036 174.700 0.197 0.000 0.991 91 T CA -0.738 61.340 62.100 -0.036 0.000 1.001 91 T CB 0.855 69.646 68.868 -0.128 0.000 0.984 91 T HN 0.867 nan 8.240 nan 0.000 0.446 92 K N 0.793 121.260 120.400 0.112 0.000 2.508 92 K HA 0.881 5.203 4.320 0.002 0.000 0.260 92 K C -0.705 175.721 176.600 -0.291 0.000 0.949 92 K CA -0.867 55.414 56.287 -0.010 0.000 0.834 92 K CB 2.032 34.553 32.500 0.034 0.000 1.365 92 K HN 0.521 nan 8.250 nan 0.000 0.437 93 S N 0.010 115.324 115.700 -0.645 0.000 2.840 93 S HA 0.294 4.766 4.470 0.002 0.000 0.307 93 S C 0.356 174.720 174.600 -0.393 0.000 1.180 93 S CA -0.855 57.007 58.200 -0.564 0.000 0.846 93 S CB 1.331 64.028 63.200 -0.838 0.000 1.233 93 S HN 0.648 nan 8.310 nan 0.000 0.548 94 E N 1.252 121.284 120.200 -0.280 0.000 2.150 94 E HA -0.122 4.229 4.350 0.002 0.000 0.193 94 E C 1.660 178.141 176.600 -0.198 0.000 0.985 94 E CA 1.497 57.784 56.400 -0.187 0.000 0.814 94 E CB -0.296 29.324 29.700 -0.133 0.000 0.752 94 E HN 0.792 nan 8.360 nan 0.000 0.466 95 K N -0.212 120.048 120.400 -0.233 0.000 2.314 95 K HA 0.067 4.388 4.320 0.002 0.000 0.198 95 K C 0.776 177.342 176.600 -0.056 0.000 1.045 95 K CA 0.419 56.597 56.287 -0.181 0.000 0.988 95 K CB 0.018 32.508 32.500 -0.016 0.000 0.783 95 K HN 0.063 nan 8.250 nan 0.000 0.484 96 F N -1.462 118.530 119.950 0.070 0.000 2.715 96 F HA 0.698 5.227 4.527 0.002 0.000 0.318 96 F C -1.284 174.589 175.800 0.121 0.000 1.141 96 F CA -1.544 56.561 58.000 0.175 0.000 0.950 96 F CB 1.559 40.782 39.000 0.372 0.000 1.374 96 F HN -0.215 nan 8.300 nan 0.000 0.477 97 S N -0.219 115.820 115.700 0.564 0.000 2.572 97 S HA 0.473 4.945 4.470 0.002 0.000 0.274 97 S C -2.321 172.480 174.600 0.336 0.000 1.150 97 S CA -0.359 58.059 58.200 0.364 0.000 0.944 97 S CB 0.610 63.909 63.200 0.165 0.000 1.071 97 S HN 1.119 nan 8.310 nan 0.000 0.479 98 H N 2.578 121.749 119.070 0.168 0.000 2.727 98 H HA 0.555 5.113 4.556 0.003 0.000 0.330 98 H C -0.858 174.441 175.328 -0.048 0.000 0.986 98 H CA -0.334 55.728 56.048 0.023 0.000 1.251 98 H CB 0.951 30.688 29.762 -0.041 0.000 1.493 98 H HN 0.580 nan 8.280 nan 0.000 0.515 99 E N 4.196 124.289 120.200 -0.179 0.000 2.191 99 E HA 0.136 4.488 4.350 0.002 0.000 0.263 99 E C -1.154 175.341 176.600 -0.175 0.000 0.881 99 E CA -0.813 55.523 56.400 -0.106 0.000 0.757 99 E CB 2.353 32.009 29.700 -0.073 0.000 1.147 99 E HN 0.568 nan 8.360 nan 0.000 0.414 100 Q N 3.141 122.905 119.800 -0.060 0.000 2.325 100 Q HA 0.255 4.596 4.340 0.002 0.000 0.270 100 Q C -1.380 174.684 176.000 0.108 0.000 1.020 100 Q CA -0.511 55.278 55.803 -0.024 0.000 0.785 100 Q CB 1.635 30.395 28.738 0.036 0.000 1.259 100 Q HN 0.507 nan 8.270 nan 0.000 0.452 101 E N 3.208 123.445 120.200 0.063 0.000 2.187 101 E HA 0.452 4.804 4.350 0.002 0.000 0.268 101 E C -1.800 174.788 176.600 -0.020 0.000 0.896 101 E CA -0.783 55.665 56.400 0.079 0.000 0.766 101 E CB 2.145 31.853 29.700 0.013 0.000 1.142 101 E HN 0.440 nan 8.360 nan 0.000 0.408 102 V N 4.841 124.682 119.914 -0.122 0.000 2.435 102 V HA 0.446 4.567 4.120 0.002 0.000 0.290 102 V C -0.971 175.032 176.094 -0.151 0.000 1.030 102 V CA -0.395 61.745 62.300 -0.266 0.000 0.881 102 V CB 1.355 32.852 31.823 -0.543 0.000 0.983 102 V HN 0.703 nan 8.190 nan 0.000 0.445 103 K N 5.515 125.880 120.400 -0.058 0.000 2.646 103 K HA 0.585 4.907 4.320 0.002 0.000 0.210 103 K C 0.656 177.285 176.600 0.048 0.000 1.020 103 K CA 0.408 56.690 56.287 -0.009 0.000 1.040 103 K CB 0.650 33.152 32.500 0.003 0.000 1.253 103 K HN 1.193 nan 8.250 nan 0.000 0.532 104 G N 3.724 112.553 108.800 0.049 0.000 3.181 104 G HA2 -0.400 3.561 3.960 0.002 0.000 0.322 104 G HA3 -0.400 3.561 3.960 0.002 0.000 0.322 104 G C 0.368 175.369 174.900 0.169 0.000 1.246 104 G CA 0.688 45.835 45.100 0.079 0.000 0.989 104 G HN 0.647 nan 8.290 nan 0.000 0.607 105 N N 1.730 120.535 118.700 0.176 0.000 2.238 105 N HA 0.353 5.094 4.740 0.002 0.000 0.235 105 N C -0.510 175.234 175.510 0.389 0.000 1.209 105 N CA 0.058 53.251 53.050 0.237 0.000 0.879 105 N CB 0.930 39.463 38.487 0.077 0.000 1.136 105 N HN 0.435 nan 8.380 nan 0.000 0.517 106 E N 0.677 121.090 120.200 0.355 0.000 2.288 106 E HA 0.396 4.747 4.350 0.002 0.000 0.268 106 E C -1.114 175.563 176.600 0.130 0.000 0.885 106 E CA -0.731 55.855 56.400 0.309 0.000 0.767 106 E CB 2.578 32.394 29.700 0.193 0.000 1.220 106 E HN 0.001 nan 8.360 nan 0.000 0.427 107 M N 1.675 121.288 119.600 0.022 0.000 2.464 107 M HA 0.395 4.876 4.480 0.002 0.000 0.308 107 M C -1.876 174.348 176.300 -0.126 0.000 1.127 107 M CA -0.699 54.453 55.300 -0.246 0.000 0.913 107 M CB 1.910 34.164 32.600 -0.576 0.000 1.689 107 M HN 0.193 nan 8.290 nan 0.000 0.445 108 V N 3.568 123.404 119.914 -0.130 0.000 2.525 108 V HA 0.519 4.641 4.120 0.002 0.000 0.299 108 V C -1.061 174.944 176.094 -0.148 0.000 1.034 108 V CA -0.692 61.535 62.300 -0.123 0.000 0.863 108 V CB 1.809 33.582 31.823 -0.083 0.000 0.999 108 V HN 0.858 nan 8.190 nan 0.000 0.423 109 E N 2.042 122.123 120.200 -0.197 0.000 2.187 109 E HA 0.606 4.957 4.350 0.002 0.000 0.268 109 E C -0.880 175.538 176.600 -0.302 0.000 0.896 109 E CA -0.573 55.654 56.400 -0.288 0.000 0.766 109 E CB 2.190 31.695 29.700 -0.325 0.000 1.142 109 E HN 0.637 nan 8.360 nan 0.000 0.408 110 T N 3.868 118.232 114.554 -0.316 0.000 2.842 110 T HA 0.449 4.800 4.350 0.002 0.000 0.308 110 T C -0.248 174.289 174.700 -0.272 0.000 1.041 110 T CA -0.452 61.506 62.100 -0.238 0.000 0.964 110 T CB 0.038 68.823 68.868 -0.139 0.000 0.972 110 T HN 0.283 nan 8.240 nan 0.000 0.460 111 I N 2.897 123.293 120.570 -0.290 0.000 2.406 111 I HA 0.427 4.599 4.170 0.002 0.000 0.290 111 I C 0.102 176.220 176.117 0.003 0.000 0.999 111 I CA -0.695 60.486 61.300 -0.197 0.000 1.124 111 I CB 1.953 39.743 38.000 -0.350 0.000 1.289 111 I HN 0.415 nan 8.210 nan 0.000 0.441 112 T N 5.938 120.639 114.554 0.246 0.000 2.841 112 T HA 0.656 5.008 4.350 0.002 0.000 0.283 112 T C -1.085 173.932 174.700 0.530 0.000 1.000 112 T CA -0.542 61.782 62.100 0.373 0.000 0.977 112 T CB 1.637 70.621 68.868 0.192 0.000 0.979 112 T HN 0.373 nan 8.240 nan 0.000 0.446 113 F N 0.829 120.965 119.950 0.311 0.000 2.654 113 F HA 0.505 5.033 4.527 0.002 0.000 0.314 113 F C 0.494 176.298 175.800 0.006 0.000 1.116 113 F CA -0.110 57.963 58.000 0.122 0.000 1.017 113 F CB 1.258 40.247 39.000 -0.018 0.000 1.285 113 F HN 0.802 nan 8.300 nan 0.000 0.448 114 G N 3.258 111.758 108.800 -0.499 0.000 2.356 114 G HA2 0.156 4.118 3.960 0.002 0.000 0.296 114 G HA3 0.156 4.118 3.960 0.002 0.000 0.296 114 G C 1.218 176.080 174.900 -0.063 0.000 1.022 114 G CA 1.178 46.115 45.100 -0.272 0.000 0.961 114 G HN 2.426 nan 8.290 nan 0.000 0.510 115 G N -3.235 105.540 108.800 -0.041 0.000 2.212 115 G HA2 -0.100 3.862 3.960 0.002 0.000 0.266 115 G HA3 -0.100 3.862 3.960 0.002 0.000 0.266 115 G C 0.496 175.436 174.900 0.067 0.000 0.978 115 G CA 0.770 45.876 45.100 0.009 0.000 0.632 115 G HN 1.711 nan 8.290 nan 0.000 0.537 116 V N 1.119 121.108 119.914 0.125 0.000 2.472 116 V HA 0.686 4.808 4.120 0.002 0.000 0.290 116 V C 0.378 176.659 176.094 0.310 0.000 1.037 116 V CA -0.050 62.367 62.300 0.196 0.000 0.908 116 V CB 1.807 33.755 31.823 0.208 0.000 0.985 116 V HN 0.232 nan 8.190 nan 0.000 0.454 117 T N 5.812 120.496 114.554 0.216 0.000 2.792 117 T HA 0.583 4.934 4.350 0.002 0.000 0.280 117 T C -0.710 174.010 174.700 0.034 0.000 0.990 117 T CA -0.250 61.933 62.100 0.139 0.000 0.960 117 T CB 1.256 70.159 68.868 0.060 0.000 0.939 117 T HN 0.475 nan 8.240 nan 0.000 0.439 118 L N 4.956 126.066 121.223 -0.188 0.000 2.307 118 L HA 0.709 5.051 4.340 0.002 0.000 0.284 118 L C -1.216 175.496 176.870 -0.264 0.000 1.023 118 L CA -0.450 54.203 54.840 -0.313 0.000 0.810 118 L CB 0.756 42.339 42.059 -0.795 0.000 1.231 118 L HN 0.629 nan 8.230 nan 0.000 0.423 119 I N 5.375 125.836 120.570 -0.181 0.000 2.382 119 I HA 0.475 4.646 4.170 0.002 0.000 0.285 119 I C -0.295 175.702 176.117 -0.201 0.000 1.007 119 I CA -0.512 60.683 61.300 -0.175 0.000 1.142 119 I CB 1.297 39.226 38.000 -0.119 0.000 1.289 119 I HN 0.617 nan 8.210 nan 0.000 0.453 120 R N 6.674 127.033 120.500 -0.234 0.000 2.387 120 R HA 0.580 4.922 4.340 0.002 0.000 0.314 120 R C -0.887 175.253 176.300 -0.267 0.000 0.958 120 R CA -0.654 55.292 56.100 -0.257 0.000 0.846 120 R CB 1.214 31.372 30.300 -0.237 0.000 1.147 120 R HN 0.587 nan 8.270 nan 0.000 0.447 121 R N 2.041 122.313 120.500 -0.380 0.000 2.514 121 R HA 0.457 4.798 4.340 0.002 0.000 0.301 121 R C -0.861 175.134 176.300 -0.508 0.000 0.962 121 R CA -0.656 55.176 56.100 -0.447 0.000 0.882 121 R CB 2.363 32.299 30.300 -0.607 0.000 1.143 121 R HN 0.556 nan 8.270 nan 0.000 0.452 122 S N 1.267 116.902 115.700 -0.109 0.000 2.632 122 S HA 0.512 4.984 4.470 0.002 0.000 0.289 122 S C -1.119 173.783 174.600 0.503 0.000 1.115 122 S CA -0.906 57.413 58.200 0.199 0.000 0.889 122 S CB 2.422 65.749 63.200 0.212 0.000 1.116 122 S HN 0.479 nan 8.310 nan 0.000 0.486 123 K N 0.946 121.671 120.400 0.543 0.000 2.426 123 K HA 0.421 4.742 4.320 0.002 0.000 0.251 123 K C -0.735 176.020 176.600 0.258 0.000 0.941 123 K CA -0.802 55.733 56.287 0.414 0.000 0.808 123 K CB 1.782 34.398 32.500 0.193 0.000 1.265 123 K HN 0.621 nan 8.250 nan 0.000 0.432 124 R N 2.599 123.115 120.500 0.027 0.000 2.590 124 R HA 0.196 4.537 4.340 0.002 0.000 0.274 124 R C -0.292 175.878 176.300 -0.218 0.000 1.061 124 R CA -0.170 55.679 56.100 -0.419 0.000 1.081 124 R CB 0.431 30.359 30.300 -0.620 0.000 0.984 124 R HN 0.485 nan 8.270 nan 0.000 0.448 125 V N 0.000 119.772 119.914 -0.237 0.000 2.409 125 V HA 0.000 4.121 4.120 0.002 0.000 0.244 125 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 125 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556