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 1wpb_1_L DATA FIRST_RESID 3 DATA SEQUENCE QESTMEMTNA QRLILSNQYK MMTMLDPANA ERYRRLQTII ERGYGLQMRE DATA SEQUENCE LDREFGELKE ETCRTIIDIM EMYHALHVSW SNLQDQQSID ERRVTFLGFD DATA SEQUENCE AATEARYLGY VRFMVNVEGR YTHFDAGTHG FNAQTPMWEK YQRMLNVWHA DATA SEQUENCE CPRQYHLSAN EINQIINA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 3 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 3 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 4 E N 0.700 120.880 120.200 -0.032 0.000 2.281 4 E HA 0.607 4.957 4.350 0.000 0.000 0.262 4 E C -0.790 175.798 176.600 -0.019 0.000 0.933 4 E CA -0.543 55.846 56.400 -0.020 0.000 0.809 4 E CB 2.116 31.805 29.700 -0.019 0.000 1.242 4 E HN 0.275 nan 8.360 nan 0.000 0.418 5 S N -0.084 115.615 115.700 -0.002 0.000 2.579 5 S HA -0.021 4.449 4.470 0.000 0.000 0.275 5 S C 1.294 175.898 174.600 0.007 0.000 1.345 5 S CA 0.335 58.542 58.200 0.012 0.000 1.031 5 S CB 0.664 63.877 63.200 0.021 0.000 0.892 5 S HN 0.658 nan 8.310 nan 0.000 0.529 6 T N 3.157 117.725 114.554 0.024 0.000 2.849 6 T HA -0.162 4.188 4.350 0.000 0.000 0.270 6 T C 1.806 176.523 174.700 0.028 0.000 1.066 6 T CA 1.593 63.708 62.100 0.026 0.000 1.130 6 T CB -0.443 68.463 68.868 0.064 0.000 0.864 6 T HN 0.675 nan 8.240 nan 0.000 0.481 7 M N 0.972 120.591 119.600 0.032 0.000 2.279 7 M HA -0.022 4.458 4.480 0.000 0.000 0.264 7 M C 2.139 178.450 176.300 0.019 0.000 1.062 7 M CA 1.457 56.775 55.300 0.030 0.000 1.099 7 M CB -0.324 32.294 32.600 0.031 0.000 1.394 7 M HN 0.328 nan 8.290 nan 0.000 0.426 8 E N 0.726 120.932 120.200 0.011 0.000 2.502 8 E HA 0.023 4.373 4.350 0.000 0.000 0.194 8 E C 0.554 177.153 176.600 -0.002 0.000 1.062 8 E CA -0.073 56.329 56.400 0.004 0.000 0.867 8 E CB -0.160 29.540 29.700 -0.000 0.000 0.888 8 E HN 0.595 nan 8.360 nan 0.000 0.510 9 M N 0.795 120.395 119.600 -0.001 0.000 2.245 9 M HA 0.102 4.582 4.480 0.000 0.000 0.330 9 M C 0.610 176.907 176.300 -0.004 0.000 1.098 9 M CA -0.029 55.267 55.300 -0.007 0.000 1.172 9 M CB 0.337 32.934 32.600 -0.005 0.000 1.467 9 M HN -0.228 nan 8.290 nan 0.000 0.454 10 T N -0.488 114.061 114.554 -0.009 0.000 2.816 10 T HA 0.248 4.598 4.350 0.000 0.000 0.282 10 T C 0.838 175.534 174.700 -0.005 0.000 0.993 10 T CA -0.536 61.559 62.100 -0.007 0.000 0.994 10 T CB 0.528 69.389 68.868 -0.011 0.000 1.025 10 T HN 0.771 nan 8.240 nan 0.000 0.529 11 N N 0.585 119.283 118.700 -0.005 0.000 2.223 11 N HA -0.034 4.706 4.740 0.000 0.000 0.185 11 N C 2.196 177.702 175.510 -0.006 0.000 1.016 11 N CA 1.413 54.460 53.050 -0.004 0.000 0.863 11 N CB -1.055 37.430 38.487 -0.004 0.000 0.983 11 N HN 0.812 nan 8.380 nan 0.000 0.429 12 A N 1.102 123.917 122.820 -0.009 0.000 1.883 12 A HA -0.211 4.109 4.320 0.000 0.000 0.217 12 A C 2.131 179.706 177.584 -0.015 0.000 1.186 12 A CA 1.487 53.516 52.037 -0.013 0.000 0.624 12 A CB -0.666 18.325 19.000 -0.015 0.000 0.822 12 A HN 0.360 nan 8.150 nan 0.000 0.444 13 Q N -0.896 118.895 119.800 -0.016 0.000 2.124 13 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 13 Q C 2.360 178.356 176.000 -0.008 0.000 0.977 13 Q CA 1.219 57.011 55.803 -0.019 0.000 0.850 13 Q CB -0.171 28.555 28.738 -0.022 0.000 0.901 13 Q HN 0.540 nan 8.270 nan 0.000 0.429 14 R N 0.284 120.784 120.500 0.001 0.000 2.081 14 R HA -0.144 4.196 4.340 0.000 0.000 0.235 14 R C 2.285 178.594 176.300 0.014 0.000 1.131 14 R CA 0.934 57.043 56.100 0.015 0.000 0.960 14 R CB -0.689 29.617 30.300 0.011 0.000 0.856 14 R HN 0.225 nan 8.270 nan 0.000 0.436 15 L N 1.365 122.588 121.223 0.001 0.000 2.017 15 L HA -0.102 4.238 4.340 0.000 0.000 0.208 15 L C 2.231 179.092 176.870 -0.015 0.000 1.073 15 L CA 1.473 56.311 54.840 -0.003 0.000 0.745 15 L CB -0.445 41.609 42.059 -0.008 0.000 0.894 15 L HN 0.072 nan 8.230 nan 0.000 0.432 16 I N -1.119 119.435 120.570 -0.027 0.000 2.151 16 I HA -0.375 3.795 4.170 0.000 0.000 0.243 16 I C 2.411 178.481 176.117 -0.078 0.000 1.080 16 I CA 1.595 62.866 61.300 -0.049 0.000 1.339 16 I CB -0.390 37.580 38.000 -0.050 0.000 1.039 16 I HN 0.271 nan 8.210 nan 0.000 0.409 17 L N -0.249 120.937 121.223 -0.061 0.000 2.017 17 L HA -0.233 4.107 4.340 0.000 0.000 0.208 17 L C 2.788 179.612 176.870 -0.077 0.000 1.073 17 L CA 1.602 56.381 54.840 -0.102 0.000 0.745 17 L CB -0.598 41.480 42.059 0.033 0.000 0.894 17 L HN 0.260 nan 8.230 nan 0.000 0.432 18 S N 0.113 115.848 115.700 0.059 0.000 2.370 18 S HA -0.206 4.264 4.470 0.000 0.000 0.226 18 S C 1.862 176.492 174.600 0.050 0.000 1.033 18 S CA 1.788 60.059 58.200 0.120 0.000 1.011 18 S CB -0.260 62.986 63.200 0.077 0.000 0.852 18 S HN 0.428 nan 8.310 nan 0.000 0.457 19 N N 1.265 119.955 118.700 -0.018 0.000 2.120 19 N HA -0.061 4.679 4.740 0.000 0.000 0.188 19 N C 1.940 177.394 175.510 -0.093 0.000 1.024 19 N CA 1.294 54.319 53.050 -0.041 0.000 0.852 19 N CB -0.583 37.877 38.487 -0.046 0.000 1.003 19 N HN 0.628 nan 8.380 nan 0.000 0.424 20 Q N -0.564 119.123 119.800 -0.188 0.000 2.124 20 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 20 Q C 1.532 177.332 176.000 -0.333 0.000 0.977 20 Q CA 1.172 56.795 55.803 -0.299 0.000 0.850 20 Q CB -0.227 28.251 28.738 -0.432 0.000 0.901 20 Q HN 0.481 nan 8.270 nan 0.000 0.429 21 Y N 1.026 121.286 120.300 -0.066 0.000 2.274 21 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 21 Y C 2.067 177.926 175.900 -0.067 0.000 1.145 21 Y CA 0.890 58.951 58.100 -0.065 0.000 1.203 21 Y CB -0.130 38.353 38.460 0.038 0.000 0.984 21 Y HN 0.008 nan 8.280 nan 0.000 0.533 22 K N -0.432 120.015 120.400 0.079 0.000 2.057 22 K HA -0.155 4.165 4.320 0.000 0.000 0.206 22 K C 2.059 178.647 176.600 -0.020 0.000 1.050 22 K CA 1.671 57.980 56.287 0.037 0.000 0.935 22 K CB -0.284 32.232 32.500 0.027 0.000 0.715 22 K HN 0.315 nan 8.250 nan 0.000 0.439 23 M N 0.177 119.735 119.600 -0.070 0.000 2.175 23 M HA -0.126 4.354 4.480 0.000 0.000 0.264 23 M C 2.248 178.463 176.300 -0.141 0.000 1.063 23 M CA 1.588 56.834 55.300 -0.091 0.000 1.119 23 M CB -0.277 32.262 32.600 -0.100 0.000 1.377 23 M HN 0.167 nan 8.290 nan 0.000 0.415 24 M N -0.700 118.744 119.600 -0.260 0.000 2.132 24 M HA -0.144 4.336 4.480 0.000 0.000 0.263 24 M C 2.084 178.170 176.300 -0.358 0.000 1.065 24 M CA 1.580 56.592 55.300 -0.480 0.000 1.122 24 M CB -0.699 31.312 32.600 -0.981 0.000 1.365 24 M HN 0.223 nan 8.290 nan 0.000 0.411 25 T N 0.830 115.296 114.554 -0.145 0.000 2.720 25 T HA -0.166 4.184 4.350 0.000 0.000 0.268 25 T C 1.758 176.499 174.700 0.068 0.000 1.037 25 T CA 1.519 63.695 62.100 0.128 0.000 1.144 25 T CB -0.257 68.711 68.868 0.167 0.000 0.864 25 T HN 0.375 nan 8.240 nan 0.000 0.444 26 M N 0.323 119.931 119.600 0.014 0.000 2.108 26 M HA -0.045 4.435 4.480 0.000 0.000 0.261 26 M C 2.105 178.412 176.300 0.012 0.000 1.066 26 M CA 1.697 57.004 55.300 0.011 0.000 1.107 26 M CB -0.518 32.077 32.600 -0.008 0.000 1.356 26 M HN 0.182 nan 8.290 nan 0.000 0.406 27 L N -1.307 119.912 121.223 -0.008 0.000 2.375 27 L HA -0.017 4.323 4.340 0.000 0.000 0.215 27 L C 0.501 177.393 176.870 0.038 0.000 1.108 27 L CA 0.386 55.226 54.840 0.001 0.000 0.830 27 L CB 0.070 42.113 42.059 -0.028 0.000 0.959 27 L HN 0.176 nan 8.230 nan 0.000 0.457 28 D N -0.804 119.644 120.400 0.081 0.000 2.772 28 D HA 0.126 4.766 4.640 0.000 0.000 0.326 28 D C -1.791 174.634 176.300 0.207 0.000 1.207 28 D CA -1.592 52.503 54.000 0.159 0.000 0.777 28 D CB 0.716 41.660 40.800 0.241 0.000 1.169 28 D HN -0.104 nan 8.370 nan 0.000 0.506 29 P HA -0.058 nan 4.420 nan 0.000 0.225 29 P C 1.190 178.543 177.300 0.087 0.000 1.148 29 P CA 0.500 63.667 63.100 0.112 0.000 0.779 29 P CB 0.317 32.058 31.700 0.070 0.000 0.780 30 A N 0.328 123.192 122.820 0.073 0.000 2.015 30 A HA -0.095 4.225 4.320 0.000 0.000 0.219 30 A C 1.761 179.347 177.584 0.003 0.000 1.163 30 A CA 1.099 53.157 52.037 0.035 0.000 0.646 30 A CB -0.901 18.117 19.000 0.030 0.000 0.806 30 A HN 0.132 nan 8.150 nan 0.000 0.448 31 N N 0.049 118.753 118.700 0.005 0.000 2.327 31 N HA 0.292 5.032 4.740 0.000 0.000 0.231 31 N C 1.285 176.636 175.510 -0.265 0.000 1.130 31 N CA 0.681 53.620 53.050 -0.186 0.000 0.845 31 N CB 0.300 38.590 38.487 -0.327 0.000 1.073 31 N HN 0.425 nan 8.380 nan 0.000 0.496 32 A N 0.890 123.703 122.820 -0.011 0.000 1.948 32 A HA -0.229 4.091 4.320 0.000 0.000 0.220 32 A C 2.150 179.719 177.584 -0.024 0.000 1.177 32 A CA 1.503 53.583 52.037 0.071 0.000 0.636 32 A CB -0.350 18.699 19.000 0.081 0.000 0.815 32 A HN 0.372 nan 8.150 nan 0.000 0.449 33 E N -0.569 119.583 120.200 -0.080 0.000 2.058 33 E HA -0.254 4.096 4.350 0.000 0.000 0.194 33 E C 2.284 178.803 176.600 -0.135 0.000 0.997 33 E CA 1.571 57.920 56.400 -0.084 0.000 0.801 33 E CB -0.148 29.505 29.700 -0.079 0.000 0.746 33 E HN 0.626 nan 8.360 nan 0.000 0.450 34 R N -0.766 119.581 120.500 -0.254 0.000 2.073 34 R HA -0.194 4.146 4.340 0.000 0.000 0.234 34 R C 1.996 178.136 176.300 -0.267 0.000 1.134 34 R CA 1.812 57.727 56.100 -0.308 0.000 0.952 34 R CB -0.309 29.711 30.300 -0.466 0.000 0.850 34 R HN 0.260 nan 8.270 nan 0.000 0.433 35 Y N -0.059 120.217 120.300 -0.041 0.000 2.263 35 Y HA -0.004 4.546 4.550 0.000 0.000 0.292 35 Y C 2.452 178.272 175.900 -0.132 0.000 1.130 35 Y CA 0.914 58.978 58.100 -0.060 0.000 1.179 35 Y CB -0.552 37.981 38.460 0.121 0.000 0.998 35 Y HN 0.043 nan 8.280 nan 0.000 0.532 36 R N 1.228 121.759 120.500 0.052 0.000 2.075 36 R HA -0.110 4.230 4.340 0.000 0.000 0.232 36 R C 2.368 178.635 176.300 -0.055 0.000 1.126 36 R CA 1.499 57.607 56.100 0.013 0.000 0.963 36 R CB -0.474 29.836 30.300 0.017 0.000 0.858 36 R HN 0.316 nan 8.270 nan 0.000 0.435 37 R N -0.036 120.417 120.500 -0.079 0.000 2.083 37 R HA -0.123 4.217 4.340 0.000 0.000 0.237 37 R C 2.108 178.326 176.300 -0.136 0.000 1.137 37 R CA 1.975 58.026 56.100 -0.082 0.000 0.951 37 R CB -0.457 29.796 30.300 -0.078 0.000 0.851 37 R HN 0.295 nan 8.270 nan 0.000 0.434 38 L N 0.475 121.538 121.223 -0.267 0.000 2.093 38 L HA -0.176 4.164 4.340 0.000 0.000 0.208 38 L C 2.910 179.546 176.870 -0.390 0.000 1.085 38 L CA 1.484 56.065 54.840 -0.431 0.000 0.755 38 L CB -0.545 40.968 42.059 -0.909 0.000 0.904 38 L HN 0.425 nan 8.230 nan 0.000 0.435 39 Q N -0.261 119.336 119.800 -0.337 0.000 2.096 39 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 39 Q C 2.053 178.012 176.000 -0.068 0.000 0.982 39 Q CA 2.315 58.079 55.803 -0.065 0.000 0.850 39 Q CB -0.012 28.748 28.738 0.038 0.000 0.901 39 Q HN 0.463 nan 8.270 nan 0.000 0.422 40 T N 1.195 115.690 114.554 -0.099 0.000 2.708 40 T HA -0.145 4.205 4.350 0.000 0.000 0.266 40 T C 1.811 176.368 174.700 -0.240 0.000 1.037 40 T CA 1.475 63.491 62.100 -0.140 0.000 1.146 40 T CB -0.231 68.584 68.868 -0.089 0.000 0.865 40 T HN 0.284 nan 8.240 nan 0.000 0.435 41 I N 0.658 121.141 120.570 -0.145 0.000 2.208 41 I HA -0.163 4.007 4.170 0.000 0.000 0.245 41 I C 2.169 178.225 176.117 -0.102 0.000 1.097 41 I CA 0.960 62.203 61.300 -0.096 0.000 1.363 41 I CB -0.336 37.676 38.000 0.020 0.000 1.051 41 I HN 0.199 nan 8.210 nan 0.000 0.413 42 I N 0.562 121.099 120.570 -0.056 0.000 2.193 42 I HA -0.204 3.966 4.170 0.000 0.000 0.240 42 I C 2.481 178.573 176.117 -0.042 0.000 1.084 42 I CA 1.577 62.876 61.300 -0.001 0.000 1.365 42 I CB -1.289 36.765 38.000 0.090 0.000 1.064 42 I HN 0.284 nan 8.210 nan 0.000 0.410 43 E N 0.604 120.764 120.200 -0.067 0.000 2.058 43 E HA -0.200 4.150 4.350 0.000 0.000 0.194 43 E C 2.236 178.755 176.600 -0.135 0.000 0.997 43 E CA 1.148 57.500 56.400 -0.080 0.000 0.801 43 E CB -0.087 29.570 29.700 -0.072 0.000 0.746 43 E HN 0.430 nan 8.360 nan 0.000 0.450 44 R N -0.488 119.848 120.500 -0.274 0.000 2.276 44 R HA 0.043 4.383 4.340 0.000 0.000 0.203 44 R C 0.977 177.138 176.300 -0.233 0.000 1.017 44 R CA 0.520 56.398 56.100 -0.371 0.000 1.010 44 R CB 0.224 30.006 30.300 -0.863 0.000 0.900 44 R HN 0.214 nan 8.270 nan 0.000 0.469 45 G N 1.472 110.184 108.800 -0.146 0.000 2.314 45 G HA2 -0.270 3.690 3.960 0.000 0.000 0.292 45 G HA3 -0.270 3.690 3.960 0.000 0.000 0.292 45 G C -0.594 174.377 174.900 0.119 0.000 1.059 45 G CA -0.246 44.850 45.100 -0.007 0.000 0.982 45 G HN 0.243 nan 8.290 nan 0.000 0.505 46 Y N 0.709 121.014 120.300 0.010 0.000 2.674 46 Y HA 0.360 4.910 4.550 0.000 0.000 0.354 46 Y C 1.883 177.788 175.900 0.008 0.000 1.089 46 Y CA -0.419 57.685 58.100 0.006 0.000 1.444 46 Y CB 0.508 38.968 38.460 0.000 0.000 1.187 46 Y HN 0.177 nan 8.280 nan 0.000 0.523 47 G N 2.951 111.846 108.800 0.158 0.000 2.432 47 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 47 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 47 G C 1.601 176.540 174.900 0.064 0.000 1.135 47 G CA 0.546 45.699 45.100 0.089 0.000 0.767 47 G HN 0.596 nan 8.290 nan 0.000 0.550 48 L N 0.280 121.529 121.223 0.043 0.000 2.005 48 L HA 0.033 4.373 4.340 0.000 0.000 0.207 48 L C 2.771 179.662 176.870 0.035 0.000 1.072 48 L CA 2.011 56.862 54.840 0.018 0.000 0.744 48 L CB -0.705 41.343 42.059 -0.018 0.000 0.895 48 L HN 0.170 nan 8.230 nan 0.000 0.433 49 Q N -1.081 118.754 119.800 0.058 0.000 2.167 49 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 49 Q C 2.145 178.189 176.000 0.073 0.000 0.970 49 Q CA 1.909 57.751 55.803 0.066 0.000 0.855 49 Q CB -0.326 28.470 28.738 0.096 0.000 0.911 49 Q HN 0.518 nan 8.270 nan 0.000 0.438 50 M N -0.372 119.280 119.600 0.087 0.000 2.108 50 M HA -0.205 4.275 4.480 0.000 0.000 0.261 50 M C 2.230 178.576 176.300 0.077 0.000 1.066 50 M CA 1.567 56.917 55.300 0.084 0.000 1.107 50 M CB -0.307 32.340 32.600 0.079 0.000 1.356 50 M HN 0.144 nan 8.290 nan 0.000 0.406 51 R N 0.949 121.485 120.500 0.060 0.000 2.096 51 R HA -0.163 4.177 4.340 0.000 0.000 0.235 51 R C 1.704 178.034 176.300 0.050 0.000 1.127 51 R CA 1.718 57.849 56.100 0.051 0.000 0.968 51 R CB -0.133 30.187 30.300 0.033 0.000 0.861 51 R HN 0.448 nan 8.270 nan 0.000 0.440 52 E N 0.517 120.742 120.200 0.042 0.000 2.153 52 E HA -0.183 4.167 4.350 0.000 0.000 0.194 52 E C 2.094 178.716 176.600 0.037 0.000 0.988 52 E CA 1.192 57.608 56.400 0.028 0.000 0.811 52 E CB -0.077 29.634 29.700 0.017 0.000 0.746 52 E HN 0.365 nan 8.360 nan 0.000 0.466 53 L N 1.227 122.493 121.223 0.072 0.000 2.042 53 L HA -0.234 4.106 4.340 0.000 0.000 0.210 53 L C 2.010 178.994 176.870 0.189 0.000 1.076 53 L CA 1.021 55.934 54.840 0.121 0.000 0.749 53 L CB -0.367 41.799 42.059 0.180 0.000 0.893 53 L HN 0.091 nan 8.230 nan 0.000 0.432 54 D N -0.060 120.451 120.400 0.184 0.000 2.158 54 D HA -0.182 4.458 4.640 0.000 0.000 0.197 54 D C 2.222 178.626 176.300 0.173 0.000 0.995 54 D CA 1.068 55.198 54.000 0.217 0.000 0.846 54 D CB -0.153 40.717 40.800 0.116 0.000 0.941 54 D HN 0.230 nan 8.370 nan 0.000 0.456 55 R N 0.717 121.256 120.500 0.065 0.000 2.280 55 R HA -0.006 4.334 4.340 0.000 0.000 0.207 55 R C 1.604 177.856 176.300 -0.080 0.000 1.043 55 R CA 0.282 56.384 56.100 0.003 0.000 1.006 55 R CB -0.230 30.065 30.300 -0.008 0.000 0.885 55 R HN 0.463 nan 8.270 nan 0.000 0.467 56 E N -0.180 119.903 120.200 -0.195 0.000 2.482 56 E HA -0.002 4.348 4.350 0.000 0.000 0.196 56 E C -0.482 175.705 176.600 -0.689 0.000 1.047 56 E CA 0.338 56.465 56.400 -0.455 0.000 0.869 56 E CB 0.092 29.421 29.700 -0.618 0.000 0.836 56 E HN 0.091 nan 8.360 nan 0.000 0.520 57 F N 0.735 120.684 119.950 -0.001 0.000 2.411 57 F HA 0.447 4.974 4.527 0.000 0.000 0.352 57 F C 0.925 176.713 175.800 -0.019 0.000 1.123 57 F CA -0.855 57.140 58.000 -0.008 0.000 1.044 57 F CB 1.624 40.623 39.000 -0.003 0.000 1.135 57 F HN -0.212 nan 8.300 nan 0.000 0.461 58 G N 1.458 110.318 108.800 0.099 0.000 2.705 58 G HA2 0.621 4.581 3.960 0.000 0.000 0.299 58 G HA3 0.621 4.581 3.960 0.000 0.000 0.299 58 G C -1.592 173.330 174.900 0.037 0.000 1.315 58 G CA -0.483 44.638 45.100 0.035 0.000 1.045 58 G HN 0.524 nan 8.290 nan 0.000 0.517 59 E N -1.141 119.055 120.200 -0.006 0.000 2.321 59 E HA 0.449 4.799 4.350 0.000 0.000 0.278 59 E C -2.196 174.372 176.600 -0.054 0.000 0.902 59 E CA -0.702 55.686 56.400 -0.021 0.000 0.758 59 E CB 2.529 32.220 29.700 -0.015 0.000 1.213 59 E HN 0.260 nan 8.360 nan 0.000 0.426 60 L N 4.192 125.369 121.223 -0.077 0.000 2.457 60 L HA 0.422 4.762 4.340 0.000 0.000 0.266 60 L C -0.938 175.859 176.870 -0.120 0.000 0.979 60 L CA -0.347 54.423 54.840 -0.116 0.000 0.857 60 L CB 1.196 43.143 42.059 -0.187 0.000 1.213 60 L HN 0.430 nan 8.230 nan 0.000 0.418 61 K N 2.502 122.852 120.400 -0.082 0.000 2.469 61 K HA -0.013 4.307 4.320 0.000 0.000 0.274 61 K C 1.052 177.611 176.600 -0.067 0.000 0.983 61 K CA 0.503 56.757 56.287 -0.056 0.000 0.974 61 K CB 0.655 33.138 32.500 -0.029 0.000 0.913 61 K HN 0.711 nan 8.250 nan 0.000 0.493 62 E N 2.187 122.364 120.200 -0.038 0.000 2.097 62 E HA -0.301 4.049 4.350 0.000 0.000 0.196 62 E C 0.993 177.589 176.600 -0.007 0.000 1.000 62 E CA 1.473 57.861 56.400 -0.021 0.000 0.804 62 E CB 0.257 29.959 29.700 0.002 0.000 0.740 62 E HN 0.463 nan 8.360 nan 0.000 0.454 63 E N -0.202 120.002 120.200 0.007 0.000 2.106 63 E HA -0.113 4.237 4.350 0.000 0.000 0.192 63 E C 2.179 178.809 176.600 0.051 0.000 0.984 63 E CA 1.426 57.847 56.400 0.036 0.000 0.806 63 E CB -0.349 29.378 29.700 0.045 0.000 0.750 63 E HN 0.336 nan 8.360 nan 0.000 0.458 64 T N 1.036 115.601 114.554 0.019 0.000 2.708 64 T HA -0.157 4.193 4.350 0.000 0.000 0.266 64 T C 2.221 176.891 174.700 -0.049 0.000 1.037 64 T CA 1.332 63.440 62.100 0.013 0.000 1.146 64 T CB -0.614 68.208 68.868 -0.076 0.000 0.865 64 T HN 0.223 nan 8.240 nan 0.000 0.435 65 C N 1.574 120.764 119.300 -0.183 0.000 2.376 65 C HA -0.141 4.319 4.460 0.000 0.000 0.275 65 C C 2.902 177.955 174.990 0.104 0.000 1.200 65 C CA 0.802 59.667 59.018 -0.254 0.000 1.756 65 C CB -1.082 26.507 27.740 -0.251 0.000 2.050 65 C HN 0.546 nan 8.230 nan 0.000 0.460 66 R N -0.113 120.443 120.500 0.094 0.000 2.096 66 R HA -0.112 4.228 4.340 0.000 0.000 0.235 66 R C 2.165 178.548 176.300 0.139 0.000 1.127 66 R CA 1.785 57.963 56.100 0.130 0.000 0.968 66 R CB -0.694 29.663 30.300 0.094 0.000 0.861 66 R HN 0.567 nan 8.270 nan 0.000 0.440 67 T N 1.290 115.923 114.554 0.130 0.000 2.777 67 T HA -0.043 4.307 4.350 0.000 0.000 0.266 67 T C 1.893 176.662 174.700 0.114 0.000 1.040 67 T CA 1.001 63.173 62.100 0.119 0.000 1.141 67 T CB -0.082 68.868 68.868 0.136 0.000 0.868 67 T HN 0.125 nan 8.240 nan 0.000 0.444 68 I N 0.671 121.356 120.570 0.191 0.000 2.179 68 I HA -0.132 4.038 4.170 0.000 0.000 0.242 68 I C 2.185 178.381 176.117 0.132 0.000 1.088 68 I CA 1.297 62.752 61.300 0.257 0.000 1.357 68 I CB -0.374 37.856 38.000 0.383 0.000 1.051 68 I HN 0.208 nan 8.210 nan 0.000 0.409 69 I N 0.502 121.182 120.570 0.182 0.000 2.286 69 I HA -0.315 3.855 4.170 0.000 0.000 0.248 69 I C 2.160 178.319 176.117 0.070 0.000 1.115 69 I CA 1.490 62.874 61.300 0.141 0.000 1.392 69 I CB -0.405 37.725 38.000 0.217 0.000 1.065 69 I HN 0.263 nan 8.210 nan 0.000 0.418 70 D N 1.065 121.527 120.400 0.105 0.000 2.144 70 D HA -0.122 4.518 4.640 0.000 0.000 0.200 70 D C 2.139 178.433 176.300 -0.009 0.000 0.978 70 D CA 1.171 55.268 54.000 0.161 0.000 0.833 70 D CB -0.004 40.946 40.800 0.251 0.000 0.961 70 D HN 0.269 nan 8.370 nan 0.000 0.470 71 I N -0.082 120.402 120.570 -0.143 0.000 2.179 71 I HA -0.286 3.884 4.170 0.000 0.000 0.242 71 I C 2.479 178.295 176.117 -0.501 0.000 1.088 71 I CA 0.893 61.983 61.300 -0.349 0.000 1.357 71 I CB -0.228 37.504 38.000 -0.447 0.000 1.051 71 I HN 0.071 nan 8.210 nan 0.000 0.409 72 M N -0.228 118.977 119.600 -0.658 0.000 2.117 72 M HA -0.228 4.252 4.480 0.000 0.000 0.262 72 M C 2.298 178.275 176.300 -0.538 0.000 1.065 72 M CA 1.661 56.432 55.300 -0.880 0.000 1.114 72 M CB -0.482 31.348 32.600 -1.283 0.000 1.361 72 M HN 0.111 nan 8.290 nan 0.000 0.408 73 E N 0.930 120.952 120.200 -0.296 0.000 2.077 73 E HA -0.206 4.144 4.350 0.000 0.000 0.193 73 E C 1.896 178.379 176.600 -0.194 0.000 0.989 73 E CA 1.505 57.942 56.400 0.062 0.000 0.800 73 E CB -0.312 29.582 29.700 0.323 0.000 0.746 73 E HN 0.423 nan 8.360 nan 0.000 0.452 74 M N -0.949 118.237 119.600 -0.690 0.000 2.082 74 M HA -0.249 4.231 4.480 0.000 0.000 0.258 74 M C 1.608 177.327 176.300 -0.969 0.000 1.069 74 M CA 1.775 56.142 55.300 -1.555 0.000 1.102 74 M CB -0.257 31.476 32.600 -1.444 0.000 1.336 74 M HN 0.217 nan 8.290 nan 0.000 0.404 75 Y N -0.950 119.023 120.300 -0.545 0.000 2.293 75 Y HA -0.259 4.291 4.550 0.000 0.000 0.291 75 Y C 2.467 178.223 175.900 -0.239 0.000 1.137 75 Y CA 2.011 59.885 58.100 -0.376 0.000 1.202 75 Y CB -0.782 37.469 38.460 -0.348 0.000 0.990 75 Y HN 0.505 nan 8.280 nan 0.000 0.537 76 H N -0.184 118.891 119.070 0.008 0.000 2.319 76 H HA -0.177 4.379 4.556 0.000 0.000 0.299 76 H C 2.205 177.603 175.328 0.117 0.000 1.092 76 H CA 1.741 57.901 56.048 0.186 0.000 1.302 76 H CB -0.373 29.641 29.762 0.419 0.000 1.373 76 H HN 0.216 nan 8.280 nan 0.000 0.497 77 A N 0.748 123.424 122.820 -0.240 0.000 1.883 77 A HA -0.125 4.195 4.320 0.000 0.000 0.217 77 A C 2.682 180.099 177.584 -0.279 0.000 1.186 77 A CA 1.693 53.513 52.037 -0.361 0.000 0.624 77 A CB -1.012 17.620 19.000 -0.614 0.000 0.822 77 A HN 0.492 nan 8.150 nan 0.000 0.444 78 L N -1.733 119.289 121.223 -0.334 0.000 2.017 78 L HA -0.194 4.146 4.340 0.000 0.000 0.208 78 L C 2.789 179.632 176.870 -0.045 0.000 1.073 78 L CA 1.679 56.377 54.840 -0.237 0.000 0.745 78 L CB -0.624 41.208 42.059 -0.378 0.000 0.894 78 L HN 0.585 nan 8.230 nan 0.000 0.432 79 H N -0.466 118.553 119.070 -0.085 0.000 2.357 79 H HA -0.109 4.447 4.556 0.000 0.000 0.301 79 H C 2.247 177.670 175.328 0.159 0.000 1.082 79 H CA 1.795 57.874 56.048 0.050 0.000 1.342 79 H CB 0.304 30.058 29.762 -0.013 0.000 1.389 79 H HN 0.082 nan 8.280 nan 0.000 0.511 80 V N 0.338 120.346 119.914 0.156 0.000 2.343 80 V HA -0.232 3.888 4.120 0.000 0.000 0.247 80 V C 2.700 178.854 176.094 0.100 0.000 1.051 80 V CA 1.766 64.141 62.300 0.126 0.000 1.036 80 V CB -0.624 31.205 31.823 0.010 0.000 0.654 80 V HN 0.373 nan 8.190 nan 0.000 0.451 81 S N -1.287 114.454 115.700 0.069 0.000 2.353 81 S HA -0.294 4.176 4.470 0.000 0.000 0.222 81 S C 1.501 176.148 174.600 0.077 0.000 1.035 81 S CA 2.164 60.413 58.200 0.081 0.000 1.025 81 S CB -0.519 62.709 63.200 0.045 0.000 0.902 81 S HN 0.788 nan 8.310 nan 0.000 0.440 82 W N 2.628 123.855 121.300 -0.122 0.000 2.333 82 W HA -0.226 4.434 4.660 0.000 0.000 0.316 82 W C 2.711 179.139 176.519 -0.152 0.000 1.215 82 W CA 2.082 59.333 57.345 -0.156 0.000 1.278 82 W CB -0.848 28.471 29.460 -0.235 0.000 1.154 82 W HN 0.354 nan 8.180 nan 0.000 0.486 83 S N 0.187 115.773 115.700 -0.191 0.000 2.419 83 S HA -0.230 4.240 4.470 0.000 0.000 0.235 83 S C 1.516 175.965 174.600 -0.252 0.000 1.019 83 S CA 1.544 59.533 58.200 -0.353 0.000 0.982 83 S CB -0.810 62.370 63.200 -0.032 0.000 0.789 83 S HN 0.416 nan 8.310 nan 0.000 0.490 84 N N 0.934 119.557 118.700 -0.128 0.000 2.336 84 N HA 0.260 5.000 4.740 0.000 0.000 0.189 84 N C -0.366 175.078 175.510 -0.109 0.000 1.113 84 N CA 0.056 53.060 53.050 -0.077 0.000 0.858 84 N CB -0.035 38.463 38.487 0.018 0.000 0.970 84 N HN 0.482 nan 8.380 nan 0.000 0.471 85 L N 1.782 122.895 121.223 -0.184 0.000 2.456 85 L HA 0.041 4.381 4.340 0.000 0.000 0.277 85 L C 1.964 178.728 176.870 -0.176 0.000 1.124 85 L CA -0.000 54.738 54.840 -0.169 0.000 0.880 85 L CB 0.786 42.719 42.059 -0.209 0.000 1.192 85 L HN 0.124 nan 8.230 nan 0.000 0.463 86 Q N 2.140 121.872 119.800 -0.114 0.000 2.062 86 Q HA -0.230 4.110 4.340 0.000 0.000 0.209 86 Q C 0.352 176.288 176.000 -0.106 0.000 0.996 86 Q CA 1.719 57.463 55.803 -0.098 0.000 0.859 86 Q CB 0.239 28.938 28.738 -0.066 0.000 0.920 86 Q HN 0.630 nan 8.270 nan 0.000 0.415 87 D N -0.436 119.908 120.400 -0.093 0.000 2.427 87 D HA 0.094 4.734 4.640 0.000 0.000 0.226 87 D C -0.259 175.976 176.300 -0.107 0.000 1.076 87 D CA -0.074 53.875 54.000 -0.085 0.000 0.849 87 D CB 1.177 41.947 40.800 -0.052 0.000 1.052 87 D HN 0.198 nan 8.370 nan 0.000 0.515 88 Q N 2.234 121.943 119.800 -0.151 0.000 2.482 88 Q HA -0.008 4.332 4.340 0.000 0.000 0.209 88 Q C 0.141 176.125 176.000 -0.027 0.000 0.961 88 Q CA 0.182 55.874 55.803 -0.185 0.000 0.945 88 Q CB 0.123 28.644 28.738 -0.362 0.000 1.012 88 Q HN 0.578 nan 8.270 nan 0.000 0.515 89 Q N -0.178 119.614 119.800 -0.013 0.000 2.437 89 Q HA -0.237 4.103 4.340 0.000 0.000 0.274 89 Q C 0.016 176.048 176.000 0.052 0.000 1.165 89 Q CA 0.716 56.531 55.803 0.020 0.000 0.925 89 Q CB -2.157 26.596 28.738 0.024 0.000 1.327 89 Q HN 0.380 nan 8.270 nan 0.000 0.505 90 S N -0.627 115.110 115.700 0.062 0.000 3.368 90 S HA -0.218 4.252 4.470 0.000 0.000 0.381 90 S C 0.347 175.026 174.600 0.133 0.000 0.975 90 S CA 0.656 58.916 58.200 0.099 0.000 1.199 90 S CB -1.116 62.121 63.200 0.061 0.000 0.902 90 S HN 0.425 nan 8.310 nan 0.000 0.472 91 I N 2.161 122.855 120.570 0.206 0.000 2.587 91 I HA 0.029 4.199 4.170 0.000 0.000 0.284 91 I C 0.882 177.105 176.117 0.176 0.000 1.134 91 I CA -0.022 61.392 61.300 0.191 0.000 1.410 91 I CB 0.348 38.503 38.000 0.258 0.000 1.392 91 I HN 0.321 nan 8.210 nan 0.000 0.545 92 D N 6.678 127.090 120.400 0.020 0.000 2.472 92 D HA -0.116 4.524 4.640 0.000 0.000 0.248 92 D C 1.197 177.313 176.300 -0.307 0.000 1.174 92 D CA 0.439 54.402 54.000 -0.060 0.000 0.883 92 D CB 0.737 41.501 40.800 -0.061 0.000 1.149 92 D HN 0.649 nan 8.370 nan 0.000 0.488 93 E N 3.616 123.560 120.200 -0.427 0.000 2.171 93 E HA -0.309 4.041 4.350 0.000 0.000 0.197 93 E C 1.788 178.083 176.600 -0.508 0.000 0.997 93 E CA 1.305 57.135 56.400 -0.950 0.000 0.810 93 E CB 0.140 29.429 29.700 -0.685 0.000 0.738 93 E HN 0.412 nan 8.360 nan 0.000 0.467 94 R N 0.696 121.035 120.500 -0.267 0.000 2.189 94 R HA -0.040 4.300 4.340 0.000 0.000 0.223 94 R C 1.772 177.988 176.300 -0.140 0.000 1.092 94 R CA 1.288 57.286 56.100 -0.169 0.000 0.989 94 R CB -0.258 29.978 30.300 -0.107 0.000 0.876 94 R HN 0.095 nan 8.270 nan 0.000 0.457 95 R N -0.308 120.097 120.500 -0.159 0.000 2.299 95 R HA 0.134 4.474 4.340 0.000 0.000 0.197 95 R C 0.415 176.689 176.300 -0.043 0.000 0.971 95 R CA 0.600 56.650 56.100 -0.083 0.000 1.030 95 R CB 0.413 30.662 30.300 -0.085 0.000 0.932 95 R HN 0.079 nan 8.270 nan 0.000 0.477 96 V N 0.888 120.719 119.914 -0.138 0.000 3.085 96 V HA 0.104 4.224 4.120 0.000 0.000 0.345 96 V C -0.461 175.688 176.094 0.091 0.000 1.397 96 V CA 0.460 62.704 62.300 -0.093 0.000 1.165 96 V CB 1.190 32.778 31.823 -0.393 0.000 1.153 96 V HN 0.047 nan 8.190 nan 0.000 0.495 97 T N 1.018 115.604 114.554 0.053 0.000 2.809 97 T HA 0.375 4.725 4.350 0.000 0.000 0.284 97 T C -0.658 173.786 174.700 -0.426 0.000 0.992 97 T CA -0.289 61.725 62.100 -0.143 0.000 0.957 97 T CB 1.138 69.909 68.868 -0.162 0.000 0.942 97 T HN 0.125 nan 8.240 nan 0.000 0.439 98 F N 4.417 123.804 119.950 -0.938 0.000 2.533 98 F HA 0.228 4.755 4.527 0.000 0.000 0.378 98 F C 0.658 176.208 175.800 -0.416 0.000 1.070 98 F CA -0.775 56.511 58.000 -1.189 0.000 1.172 98 F CB 0.154 38.696 39.000 -0.764 0.000 1.085 98 F HN 0.550 nan 8.300 nan 0.000 0.552 99 L N 5.524 126.278 121.223 -0.782 0.000 2.477 99 L HA 0.329 4.669 4.340 0.000 0.000 0.220 99 L C 1.410 177.931 176.870 -0.582 0.000 1.106 99 L CA 0.466 55.010 54.840 -0.493 0.000 0.851 99 L CB -0.925 40.967 42.059 -0.278 0.000 0.994 99 L HN 0.979 nan 8.230 nan 0.000 0.462 100 G N -0.088 107.945 108.800 -1.278 0.000 2.445 100 G HA2 -0.190 3.770 3.960 0.000 0.000 0.212 100 G HA3 -0.190 3.770 3.960 0.000 0.000 0.212 100 G C -0.836 173.781 174.900 -0.472 0.000 1.217 100 G CA -0.661 43.917 45.100 -0.870 0.000 1.002 100 G HN -0.083 nan 8.290 nan 0.000 0.574 101 F N 0.130 120.161 119.950 0.135 0.000 2.664 101 F HA 0.611 5.138 4.527 0.000 0.000 0.329 101 F C -0.085 175.798 175.800 0.138 0.000 1.090 101 F CA -0.239 57.902 58.000 0.235 0.000 0.978 101 F CB 1.897 41.125 39.000 0.380 0.000 1.378 101 F HN 0.484 nan 8.300 nan 0.000 0.495 102 D N 0.972 121.598 120.400 0.375 0.000 2.374 102 D HA 0.404 5.044 4.640 0.000 0.000 0.240 102 D C 0.936 177.316 176.300 0.133 0.000 1.229 102 D CA 0.348 54.458 54.000 0.183 0.000 0.895 102 D CB 1.178 42.062 40.800 0.141 0.000 1.046 102 D HN 0.639 nan 8.370 nan 0.000 0.498 103 A N 4.196 127.079 122.820 0.105 0.000 1.944 103 A HA -0.288 4.032 4.320 0.000 0.000 0.222 103 A C 2.105 179.700 177.584 0.018 0.000 1.237 103 A CA 2.581 54.655 52.037 0.061 0.000 0.668 103 A CB -0.919 18.110 19.000 0.048 0.000 0.830 103 A HN 0.661 nan 8.150 nan 0.000 0.471 104 A N -1.782 121.043 122.820 0.009 0.000 1.874 104 A HA 0.075 4.395 4.320 0.000 0.000 0.214 104 A C 2.296 179.858 177.584 -0.036 0.000 1.189 104 A CA 2.321 54.350 52.037 -0.013 0.000 0.615 104 A CB -0.792 18.203 19.000 -0.009 0.000 0.830 104 A HN 0.928 nan 8.150 nan 0.000 0.443 105 T N -3.170 111.364 114.554 -0.033 0.000 3.001 105 T HA 0.246 4.596 4.350 0.000 0.000 0.251 105 T C 0.411 175.017 174.700 -0.157 0.000 1.040 105 T CA 0.403 62.458 62.100 -0.074 0.000 0.985 105 T CB 0.099 68.944 68.868 -0.039 0.000 1.011 105 T HN 0.437 nan 8.240 nan 0.000 0.509 106 E N 0.821 120.946 120.200 -0.124 0.000 3.659 106 E HA 0.584 4.934 4.350 0.000 0.000 0.217 106 E C 0.936 177.396 176.600 -0.234 0.000 1.141 106 E CA -0.364 55.872 56.400 -0.273 0.000 1.340 106 E CB 0.870 30.627 29.700 0.096 0.000 1.295 106 E HN 0.466 nan 8.360 nan 0.000 0.434 107 A N 0.802 123.470 122.820 -0.253 0.000 1.903 107 A HA -0.051 4.269 4.320 0.000 0.000 0.213 107 A C 2.045 179.552 177.584 -0.129 0.000 1.185 107 A CA 0.626 52.591 52.037 -0.120 0.000 0.628 107 A CB 0.033 18.978 19.000 -0.091 0.000 0.830 107 A HN 0.183 nan 8.150 nan 0.000 0.446 108 R N -1.172 119.168 120.500 -0.266 0.000 2.127 108 R HA -0.151 4.189 4.340 0.000 0.000 0.238 108 R C 1.839 178.130 176.300 -0.015 0.000 1.134 108 R CA 1.819 57.817 56.100 -0.171 0.000 0.975 108 R CB -0.470 29.686 30.300 -0.238 0.000 0.865 108 R HN 0.635 nan 8.270 nan 0.000 0.447 109 Y N 0.077 120.255 120.300 -0.203 0.000 2.184 109 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 109 Y C 2.056 177.915 175.900 -0.068 0.000 1.129 109 Y CA 0.072 57.952 58.100 -0.366 0.000 1.144 109 Y CB -1.036 36.766 38.460 -1.096 0.000 0.995 109 Y HN 0.001 nan 8.280 nan 0.000 0.513 110 L N 0.510 121.871 121.223 0.230 0.000 2.079 110 L HA -0.057 4.283 4.340 0.000 0.000 0.210 110 L C 2.323 179.372 176.870 0.298 0.000 1.081 110 L CA 2.200 57.267 54.840 0.377 0.000 0.752 110 L CB -1.199 41.053 42.059 0.322 0.000 0.896 110 L HN 0.203 nan 8.230 nan 0.000 0.433 111 G N -1.840 107.091 108.800 0.218 0.000 2.418 111 G HA2 -0.363 3.597 3.960 0.000 0.000 0.217 111 G HA3 -0.363 3.597 3.960 0.000 0.000 0.217 111 G C 1.545 176.613 174.900 0.281 0.000 1.158 111 G CA 0.923 46.147 45.100 0.207 0.000 0.771 111 G HN 0.508 nan 8.290 nan 0.000 0.545 112 Y N 0.928 121.321 120.300 0.156 0.000 2.242 112 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 112 Y C 2.877 178.918 175.900 0.235 0.000 1.137 112 Y CA 0.984 59.193 58.100 0.182 0.000 1.181 112 Y CB -0.246 38.293 38.460 0.132 0.000 0.989 112 Y HN 0.042 nan 8.280 nan 0.000 0.527 113 V N 0.497 120.585 119.914 0.290 0.000 2.255 113 V HA -0.368 3.752 4.120 0.000 0.000 0.247 113 V C 2.381 178.502 176.094 0.045 0.000 1.051 113 V CA 2.471 64.861 62.300 0.151 0.000 1.018 113 V CB -0.513 31.482 31.823 0.286 0.000 0.641 113 V HN 0.339 nan 8.190 nan 0.000 0.445 114 R N -1.263 119.334 120.500 0.163 0.000 2.096 114 R HA -0.160 4.180 4.340 0.000 0.000 0.235 114 R C 2.202 178.568 176.300 0.110 0.000 1.127 114 R CA 1.810 58.011 56.100 0.168 0.000 0.968 114 R CB -0.521 29.911 30.300 0.220 0.000 0.861 114 R HN 0.521 nan 8.270 nan 0.000 0.440 115 F N 1.191 121.123 119.950 -0.030 0.000 2.095 115 F HA -0.252 4.275 4.527 0.000 0.000 0.298 115 F C 2.156 177.853 175.800 -0.172 0.000 1.104 115 F CA 1.542 59.488 58.000 -0.091 0.000 1.232 115 F CB -0.017 38.920 39.000 -0.105 0.000 0.987 115 F HN -0.094 nan 8.300 nan 0.000 0.475 116 M N -0.472 119.009 119.600 -0.199 0.000 2.159 116 M HA -0.133 4.347 4.480 0.000 0.000 0.263 116 M C 2.145 178.295 176.300 -0.250 0.000 1.063 116 M CA 1.150 56.281 55.300 -0.281 0.000 1.110 116 M CB -1.275 31.173 32.600 -0.252 0.000 1.374 116 M HN 0.092 nan 8.290 nan 0.000 0.411 117 V N 0.647 120.459 119.914 -0.170 0.000 2.331 117 V HA -0.155 3.965 4.120 0.000 0.000 0.242 117 V C 2.018 178.043 176.094 -0.115 0.000 1.034 117 V CA 1.364 63.595 62.300 -0.116 0.000 1.027 117 V CB -0.629 31.196 31.823 0.004 0.000 0.667 117 V HN 0.386 nan 8.190 nan 0.000 0.457 118 N N 0.018 118.663 118.700 -0.091 0.000 2.290 118 N HA -0.029 4.711 4.740 0.000 0.000 0.179 118 N C 1.621 177.028 175.510 -0.171 0.000 1.016 118 N CA 1.062 54.063 53.050 -0.083 0.000 0.871 118 N CB 0.031 38.512 38.487 -0.011 0.000 0.987 118 N HN 0.346 nan 8.380 nan 0.000 0.431 119 V N 1.595 121.312 119.914 -0.329 0.000 2.403 119 V HA 0.002 4.122 4.120 0.000 0.000 0.239 119 V C 2.017 177.852 176.094 -0.432 0.000 1.041 119 V CA 1.084 63.116 62.300 -0.447 0.000 1.051 119 V CB -0.257 31.076 31.823 -0.816 0.000 0.704 119 V HN 0.102 nan 8.190 nan 0.000 0.472 120 E N 0.516 120.398 120.200 -0.530 0.000 2.208 120 E HA 0.000 4.350 4.350 0.000 0.000 0.193 120 E C 1.813 178.258 176.600 -0.260 0.000 0.988 120 E CA 1.028 57.213 56.400 -0.359 0.000 0.828 120 E CB -0.255 29.244 29.700 -0.335 0.000 0.763 120 E HN 0.706 nan 8.360 nan 0.000 0.478 121 G N 2.011 110.660 108.800 -0.252 0.000 2.137 121 G HA2 -0.323 3.637 3.960 0.000 0.000 0.237 121 G HA3 -0.323 3.637 3.960 0.000 0.000 0.237 121 G C 0.252 174.995 174.900 -0.262 0.000 1.002 121 G CA 0.430 45.401 45.100 -0.215 0.000 0.702 121 G HN 0.235 nan 8.290 nan 0.000 0.515 122 R N -0.797 119.515 120.500 -0.314 0.000 2.459 122 R HA 0.503 4.843 4.340 0.000 0.000 0.281 122 R C 0.813 176.841 176.300 -0.453 0.000 1.050 122 R CA -0.545 55.264 56.100 -0.484 0.000 1.055 122 R CB 0.114 30.074 30.300 -0.568 0.000 1.045 122 R HN 0.585 nan 8.270 nan 0.000 0.495 123 Y N 0.258 120.297 120.300 -0.435 0.000 3.589 123 Y HA -0.279 4.271 4.550 0.000 0.000 0.218 123 Y C 1.459 177.129 175.900 -0.383 0.000 1.234 123 Y CA 1.172 58.863 58.100 -0.682 0.000 1.576 123 Y CB -2.592 35.120 38.460 -1.247 0.000 1.487 123 Y HN 0.822 nan 8.280 nan 0.000 0.616 124 T N -5.258 109.166 114.554 -0.216 0.000 2.995 124 T HA -0.125 4.225 4.350 0.000 0.000 0.269 124 T C 1.293 175.960 174.700 -0.055 0.000 1.091 124 T CA 1.669 63.679 62.100 -0.150 0.000 1.128 124 T CB -0.139 68.572 68.868 -0.262 0.000 0.891 124 T HN 0.584 nan 8.240 nan 0.000 0.492 125 H N -0.049 119.129 119.070 0.180 0.000 2.547 125 H HA 0.296 4.852 4.556 0.000 0.000 0.266 125 H C -0.033 175.505 175.328 0.349 0.000 0.988 125 H CA -0.783 55.399 56.048 0.223 0.000 1.147 125 H CB -0.405 29.473 29.762 0.194 0.000 1.365 125 H HN 0.326 nan 8.280 nan 0.000 0.589 126 F N 2.079 122.163 119.950 0.223 0.000 2.572 126 F HA -0.024 4.503 4.527 0.000 0.000 0.370 126 F C 1.240 177.137 175.800 0.163 0.000 1.103 126 F CA -0.833 57.294 58.000 0.212 0.000 1.286 126 F CB 0.232 39.437 39.000 0.342 0.000 1.105 126 F HN -0.013 nan 8.300 nan 0.000 0.583 127 D N 2.952 123.446 120.400 0.157 0.000 2.363 127 D HA 0.126 4.766 4.640 0.000 0.000 0.263 127 D C 0.705 176.930 176.300 -0.124 0.000 1.258 127 D CA 0.152 54.157 54.000 0.009 0.000 0.907 127 D CB 1.019 41.784 40.800 -0.059 0.000 1.107 127 D HN 0.621 nan 8.370 nan 0.000 0.495 128 A N 3.455 126.067 122.820 -0.348 0.000 2.235 128 A HA 0.390 4.710 4.320 0.000 0.000 0.208 128 A C 1.370 178.565 177.584 -0.648 0.000 1.172 128 A CA 0.895 52.321 52.037 -1.018 0.000 0.786 128 A CB -0.644 17.836 19.000 -0.867 0.000 0.804 128 A HN 0.950 nan 8.150 nan 0.000 0.479 129 G N -1.002 107.597 108.800 -0.334 0.000 2.598 129 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 129 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 129 G C 0.699 175.472 174.900 -0.211 0.000 1.302 129 G CA 0.836 45.810 45.100 -0.210 0.000 0.903 129 G HN 1.214 nan 8.290 nan 0.000 0.575 130 T N -3.841 110.599 114.554 -0.190 0.000 3.069 130 T HA 0.395 4.745 4.350 0.000 0.000 0.252 130 T C 0.943 175.198 174.700 -0.743 0.000 1.053 130 T CA 1.527 63.385 62.100 -0.404 0.000 0.964 130 T CB 0.115 68.748 68.868 -0.393 0.000 1.005 130 T HN 0.852 nan 8.240 nan 0.000 0.532 131 H N 0.367 119.373 119.070 -0.107 0.000 2.750 131 H HA 0.521 5.077 4.556 0.000 0.000 0.239 131 H C 1.208 176.495 175.328 -0.069 0.000 1.210 131 H CA -0.503 55.503 56.048 -0.069 0.000 0.936 131 H CB 0.311 30.047 29.762 -0.043 0.000 2.074 131 H HN 0.350 nan 8.280 nan 0.000 0.622 132 G N 0.744 109.483 108.800 -0.101 0.000 2.371 132 G HA2 -0.359 3.601 3.960 0.000 0.000 0.299 132 G HA3 -0.359 3.601 3.960 0.000 0.000 0.299 132 G C 0.145 175.086 174.900 0.069 0.000 1.014 132 G CA 0.549 45.592 45.100 -0.096 0.000 1.097 132 G HN 0.522 nan 8.290 nan 0.000 0.512 133 F N -2.902 117.078 119.950 0.049 0.000 2.914 133 F HA -0.194 4.333 4.527 0.000 0.000 0.304 133 F C 1.054 176.866 175.800 0.020 0.000 0.712 133 F CA 0.569 58.569 58.000 -0.001 0.000 1.211 133 F CB -1.917 37.130 39.000 0.078 0.000 1.515 133 F HN 0.546 nan 8.300 nan 0.000 0.350 134 N N 1.198 120.000 118.700 0.169 0.000 2.399 134 N HA 0.529 5.269 4.740 0.000 0.000 0.259 134 N C 0.931 176.466 175.510 0.041 0.000 1.160 134 N CA 0.801 53.925 53.050 0.123 0.000 0.946 134 N CB 1.194 39.737 38.487 0.093 0.000 1.156 134 N HN 0.262 nan 8.380 nan 0.000 0.489 135 A N 3.796 126.626 122.820 0.017 0.000 2.066 135 A HA -0.125 4.195 4.320 0.000 0.000 0.218 135 A C 0.909 178.464 177.584 -0.048 0.000 1.157 135 A CA 1.049 53.055 52.037 -0.053 0.000 0.670 135 A CB -0.611 18.335 19.000 -0.090 0.000 0.804 135 A HN 0.884 nan 8.150 nan 0.000 0.453 136 Q N -0.433 119.354 119.800 -0.023 0.000 2.408 136 Q HA -0.231 4.109 4.340 0.000 0.000 0.290 136 Q C -0.498 175.481 176.000 -0.036 0.000 1.221 136 Q CA 1.203 56.984 55.803 -0.037 0.000 0.895 136 Q CB -3.014 25.669 28.738 -0.092 0.000 1.241 136 Q HN 0.828 nan 8.270 nan 0.000 0.494 137 T N -2.918 111.622 114.554 -0.023 0.000 2.956 137 T HA 0.686 5.036 4.350 0.000 0.000 0.312 137 T C -3.126 171.576 174.700 0.003 0.000 1.151 137 T CA -1.828 60.260 62.100 -0.020 0.000 1.024 137 T CB 2.414 71.257 68.868 -0.042 0.000 1.140 137 T HN -0.030 nan 8.240 nan 0.000 0.473 138 P HA 0.373 nan 4.420 nan 0.000 0.276 138 P C -0.002 177.323 177.300 0.042 0.000 1.235 138 P CA -0.565 62.587 63.100 0.086 0.000 0.772 138 P CB 0.461 32.216 31.700 0.092 0.000 0.871 139 M N 0.372 120.026 119.600 0.090 0.000 2.279 139 M HA 0.083 4.563 4.480 0.000 0.000 0.306 139 M C 1.493 177.705 176.300 -0.147 0.000 0.965 139 M CA 0.048 55.194 55.300 -0.257 0.000 1.038 139 M CB -0.711 31.459 32.600 -0.716 0.000 1.636 139 M HN 0.487 nan 8.290 nan 0.000 0.574 140 W N 2.731 124.144 121.300 0.189 0.000 2.322 140 W HA -0.229 4.431 4.660 0.000 0.000 0.326 140 W C 1.776 178.417 176.519 0.203 0.000 1.224 140 W CA 2.171 59.736 57.345 0.366 0.000 1.257 140 W CB -0.339 29.357 29.460 0.393 0.000 1.174 140 W HN 0.272 nan 8.180 nan 0.000 0.460 141 E N 1.233 121.605 120.200 0.288 0.000 2.171 141 E HA -0.247 4.103 4.350 0.000 0.000 0.197 141 E C 1.947 178.544 176.600 -0.006 0.000 0.997 141 E CA 1.805 58.273 56.400 0.114 0.000 0.810 141 E CB -0.269 29.544 29.700 0.189 0.000 0.738 141 E HN 0.368 nan 8.360 nan 0.000 0.467 142 K N -0.464 119.911 120.400 -0.041 0.000 1.991 142 K HA -0.185 4.135 4.320 0.000 0.000 0.212 142 K C 2.284 178.864 176.600 -0.032 0.000 1.049 142 K CA 1.853 58.091 56.287 -0.083 0.000 0.932 142 K CB -0.470 31.919 32.500 -0.185 0.000 0.717 142 K HN 0.132 nan 8.250 nan 0.000 0.441 143 Y N 1.996 122.259 120.300 -0.061 0.000 2.181 143 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 143 Y C 2.475 178.267 175.900 -0.179 0.000 1.179 143 Y CA 1.136 59.170 58.100 -0.110 0.000 1.179 143 Y CB -0.723 37.663 38.460 -0.124 0.000 0.973 143 Y HN 0.163 nan 8.280 nan 0.000 0.519 144 Q N -0.168 119.572 119.800 -0.100 0.000 2.124 144 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 144 Q C 2.369 178.355 176.000 -0.023 0.000 0.977 144 Q CA 1.304 57.030 55.803 -0.127 0.000 0.850 144 Q CB -0.489 28.150 28.738 -0.164 0.000 0.901 144 Q HN 0.316 nan 8.270 nan 0.000 0.429 145 R N 0.192 120.687 120.500 -0.007 0.000 2.075 145 R HA 0.075 4.415 4.340 0.000 0.000 0.232 145 R C 2.344 178.649 176.300 0.010 0.000 1.126 145 R CA 1.232 57.337 56.100 0.008 0.000 0.963 145 R CB -0.407 29.897 30.300 0.006 0.000 0.858 145 R HN 0.270 nan 8.270 nan 0.000 0.435 146 M N -0.270 119.333 119.600 0.006 0.000 2.086 146 M HA -0.180 4.300 4.480 0.000 0.000 0.261 146 M C 2.009 178.301 176.300 -0.015 0.000 1.067 146 M CA 1.643 56.928 55.300 -0.024 0.000 1.116 146 M CB -0.376 32.194 32.600 -0.050 0.000 1.348 146 M HN 0.102 nan 8.290 nan 0.000 0.407 147 L N -0.182 121.042 121.223 0.002 0.000 2.046 147 L HA -0.251 4.089 4.340 0.000 0.000 0.208 147 L C 2.001 178.928 176.870 0.095 0.000 1.077 147 L CA 1.464 56.334 54.840 0.049 0.000 0.747 147 L CB -0.838 41.274 42.059 0.089 0.000 0.896 147 L HN 0.442 nan 8.230 nan 0.000 0.432 148 N N -0.751 118.000 118.700 0.085 0.000 2.104 148 N HA -0.178 4.562 4.740 0.000 0.000 0.190 148 N C 1.792 177.344 175.510 0.070 0.000 1.024 148 N CA 1.125 54.228 53.050 0.089 0.000 0.853 148 N CB 0.047 38.567 38.487 0.056 0.000 1.008 148 N HN 0.072 nan 8.380 nan 0.000 0.424 149 V N -0.221 119.724 119.914 0.052 0.000 2.379 149 V HA -0.172 3.948 4.120 0.000 0.000 0.245 149 V C 1.811 177.944 176.094 0.065 0.000 1.044 149 V CA 1.240 63.566 62.300 0.044 0.000 1.036 149 V CB -0.591 31.248 31.823 0.026 0.000 0.664 149 V HN 0.506 nan 8.190 nan 0.000 0.453 150 W N 1.009 122.203 121.300 -0.176 0.000 2.335 150 W HA -0.184 4.476 4.660 0.000 0.000 0.311 150 W C 2.593 178.991 176.519 -0.200 0.000 1.213 150 W CA 1.912 59.103 57.345 -0.256 0.000 1.274 150 W CB -0.611 28.599 29.460 -0.416 0.000 1.148 150 W HN 0.327 nan 8.180 nan 0.000 0.498 151 H N -0.302 118.672 119.070 -0.160 0.000 2.521 151 H HA 0.093 4.649 4.556 0.000 0.000 0.286 151 H C 2.023 177.232 175.328 -0.197 0.000 1.034 151 H CA 1.416 57.270 56.048 -0.324 0.000 1.278 151 H CB -0.887 28.753 29.762 -0.203 0.000 1.386 151 H HN 0.272 nan 8.280 nan 0.000 0.567 152 A N 0.182 123.000 122.820 -0.003 0.000 2.218 152 A HA 0.042 4.362 4.320 0.000 0.000 0.209 152 A C 1.217 178.782 177.584 -0.031 0.000 1.168 152 A CA -0.199 51.832 52.037 -0.010 0.000 0.804 152 A CB -0.215 18.790 19.000 0.009 0.000 0.834 152 A HN 0.258 nan 8.150 nan 0.000 0.482 153 C N 1.483 120.748 119.300 -0.059 0.000 2.637 153 C HA 0.291 4.751 4.460 0.000 0.000 0.418 153 C C -0.476 174.477 174.990 -0.060 0.000 1.319 153 C CA -0.499 58.491 59.018 -0.046 0.000 1.949 153 C CB 0.538 28.258 27.740 -0.034 0.000 2.639 153 C HN 0.499 nan 8.230 nan 0.000 0.594 154 P HA -0.002 nan 4.420 nan 0.000 0.249 154 P C -0.087 177.208 177.300 -0.009 0.000 1.229 154 P CA 0.727 63.814 63.100 -0.021 0.000 0.788 154 P CB 0.175 31.873 31.700 -0.005 0.000 1.072 155 R N -1.466 119.032 120.500 -0.005 0.000 2.668 155 R HA 0.414 4.754 4.340 0.000 0.000 0.272 155 R C -0.008 176.285 176.300 -0.012 0.000 1.019 155 R CA -0.772 55.341 56.100 0.021 0.000 0.894 155 R CB 0.844 31.192 30.300 0.080 0.000 1.228 155 R HN -0.293 nan 8.270 nan 0.000 0.460 156 Q N 0.508 120.297 119.800 -0.019 0.000 2.352 156 Q HA 0.199 4.539 4.340 0.000 0.000 0.212 156 Q C -0.647 175.241 176.000 -0.188 0.000 0.888 156 Q CA 0.526 56.219 55.803 -0.182 0.000 0.934 156 Q CB 0.476 28.876 28.738 -0.563 0.000 1.093 156 Q HN 0.486 nan 8.270 nan 0.000 0.523 157 Y N -0.996 119.318 120.300 0.024 0.000 2.598 157 Y HA 0.265 4.815 4.550 0.000 0.000 0.340 157 Y C -0.218 175.552 175.900 -0.216 0.000 1.038 157 Y CA -1.177 56.827 58.100 -0.161 0.000 1.100 157 Y CB 1.091 39.343 38.460 -0.347 0.000 1.281 157 Y HN 0.123 nan 8.280 nan 0.000 0.488 158 H N -0.260 118.925 119.070 0.193 0.000 2.677 158 H HA -0.175 4.381 4.556 0.000 0.000 0.321 158 H C -1.169 174.203 175.328 0.073 0.000 1.171 158 H CA -0.063 56.048 56.048 0.106 0.000 1.139 158 H CB -1.874 27.948 29.762 0.100 0.000 1.515 158 H HN 0.330 nan 8.280 nan 0.000 0.423 159 L N 0.880 122.169 121.223 0.111 0.000 2.439 159 L HA 0.174 4.514 4.340 0.000 0.000 0.269 159 L C 1.158 178.068 176.870 0.068 0.000 1.179 159 L CA -0.003 54.883 54.840 0.076 0.000 0.828 159 L CB 0.827 42.910 42.059 0.040 0.000 1.106 159 L HN 0.477 nan 8.230 nan 0.000 0.467 160 S N 1.474 117.206 115.700 0.054 0.000 2.593 160 S HA 0.274 4.744 4.470 0.000 0.000 0.269 160 S C 1.143 175.763 174.600 0.033 0.000 1.334 160 S CA -0.194 58.029 58.200 0.038 0.000 1.015 160 S CB 1.452 64.671 63.200 0.031 0.000 0.912 160 S HN 0.708 nan 8.310 nan 0.000 0.541 161 A N 2.251 125.088 122.820 0.028 0.000 1.940 161 A HA -0.154 4.166 4.320 0.000 0.000 0.219 161 A C 2.075 179.674 177.584 0.026 0.000 1.176 161 A CA 1.681 53.738 52.037 0.033 0.000 0.631 161 A CB -1.052 17.963 19.000 0.025 0.000 0.814 161 A HN 0.899 nan 8.150 nan 0.000 0.446 162 N N 0.019 118.731 118.700 0.020 0.000 2.216 162 N HA -0.128 4.612 4.740 0.000 0.000 0.183 162 N C 1.590 177.108 175.510 0.014 0.000 1.017 162 N CA 1.485 54.545 53.050 0.015 0.000 0.861 162 N CB -0.463 38.032 38.487 0.014 0.000 0.986 162 N HN 0.679 nan 8.380 nan 0.000 0.428 163 E N 1.063 121.274 120.200 0.018 0.000 2.051 163 E HA -0.059 4.291 4.350 0.000 0.000 0.192 163 E C 2.100 178.703 176.600 0.005 0.000 0.991 163 E CA 0.639 57.050 56.400 0.018 0.000 0.799 163 E CB -0.133 29.585 29.700 0.030 0.000 0.748 163 E HN 0.272 nan 8.360 nan 0.000 0.449 164 I N 1.655 122.227 120.570 0.003 0.000 2.151 164 I HA -0.328 3.842 4.170 0.000 0.000 0.243 164 I C 2.134 178.233 176.117 -0.029 0.000 1.080 164 I CA 0.913 62.200 61.300 -0.021 0.000 1.339 164 I CB -0.306 37.703 38.000 0.014 0.000 1.039 164 I HN 0.135 nan 8.210 nan 0.000 0.409 165 N N 0.506 119.203 118.700 -0.006 0.000 2.142 165 N HA -0.191 4.549 4.740 0.000 0.000 0.186 165 N C 1.881 177.382 175.510 -0.014 0.000 1.023 165 N CA 1.297 54.342 53.050 -0.007 0.000 0.852 165 N CB -0.279 38.211 38.487 0.006 0.000 0.998 165 N HN 0.465 nan 8.380 nan 0.000 0.424 166 Q N 0.255 120.050 119.800 -0.009 0.000 2.181 166 Q HA -0.021 4.319 4.340 0.000 0.000 0.205 166 Q C 2.012 178.002 176.000 -0.018 0.000 0.980 166 Q CA 0.994 56.793 55.803 -0.007 0.000 0.862 166 Q CB -0.004 28.735 28.738 0.002 0.000 0.905 166 Q HN 0.417 nan 8.270 nan 0.000 0.429 167 I N 0.386 120.935 120.570 -0.035 0.000 2.235 167 I HA -0.201 3.969 4.170 0.000 0.000 0.241 167 I C 2.299 178.366 176.117 -0.083 0.000 1.085 167 I CA 0.828 62.090 61.300 -0.064 0.000 1.378 167 I CB -0.337 37.597 38.000 -0.111 0.000 1.076 167 I HN 0.248 nan 8.210 nan 0.000 0.415 168 I N -0.857 119.657 120.570 -0.093 0.000 2.361 168 I HA -0.194 3.976 4.170 0.000 0.000 0.251 168 I C 1.833 177.926 176.117 -0.039 0.000 1.133 168 I CA 1.639 62.892 61.300 -0.077 0.000 1.413 168 I CB -0.654 37.299 38.000 -0.077 0.000 1.073 168 I HN 0.191 nan 8.210 nan 0.000 0.424 169 N N 2.129 120.811 118.700 -0.030 0.000 2.459 169 N HA 0.109 4.849 4.740 0.000 0.000 0.181 169 N C 1.143 176.645 175.510 -0.014 0.000 1.046 169 N CA 0.885 53.925 53.050 -0.018 0.000 0.904 169 N CB -0.298 38.182 38.487 -0.012 0.000 0.964 169 N HN 0.571 nan 8.380 nan 0.000 0.444 170 A N 0.000 122.810 122.820 -0.017 0.000 2.254 170 A HA 0.000 4.320 4.320 0.000 0.000 0.244 170 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 170 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486