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 3kb8_1_B DATA FIRST_RESID -8 DATA SEQUENCE ENLYFQSNAM MNQDIEKVLI SEEQIQEKVL ELGAIIAEDY KNTVPLAIGV DATA SEQUENCE LKGAMPFMAD LLKRTDTYLE MDFMAVSSYG HSTVSTGEVK ILKDLDTSVE DATA SEQUENCE GRDILIVEDI IDSGLTLSYL VDLFKYRKAK SVKIVTLLDK PTGRKVDLKA DATA SEQUENCE DYVGFTVPHE FVVGYGLDYK EQYRNLPYVG VLKPSVYSN 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 -8 E HA 0.000 nan 4.350 nan 0.000 0.291 -8 E C 0.000 176.618 176.600 0.031 0.000 1.382 -8 E CA 0.000 56.413 56.400 0.021 0.000 0.976 -8 E CB 0.000 29.709 29.700 0.015 0.000 0.812 -7 N N 1.899 120.614 118.700 0.026 0.000 2.419 -7 N HA 0.395 5.136 4.740 0.001 0.000 0.277 -7 N C -0.905 174.632 175.510 0.044 0.000 1.006 -7 N CA -0.084 52.990 53.050 0.040 0.000 0.923 -7 N CB 1.794 40.298 38.487 0.028 0.000 1.140 -7 N HN 0.093 nan 8.380 nan 0.000 0.488 -6 L N 2.393 123.665 121.223 0.081 0.000 2.365 -6 L HA 0.432 4.772 4.340 0.001 0.000 0.273 -6 L C -1.057 175.868 176.870 0.092 0.000 1.000 -6 L CA -0.990 53.880 54.840 0.050 0.000 0.819 -6 L CB 1.478 43.610 42.059 0.122 0.000 1.284 -6 L HN 0.495 nan 8.230 nan 0.000 0.418 -5 Y N 2.995 123.152 120.300 -0.238 0.000 2.341 -5 Y HA 0.594 5.144 4.550 0.001 0.000 0.338 -5 Y C -1.455 174.205 175.900 -0.400 0.000 0.965 -5 Y CA -0.904 57.092 58.100 -0.173 0.000 1.108 -5 Y CB 1.302 39.688 38.460 -0.122 0.000 1.180 -5 Y HN 0.322 nan 8.280 nan 0.000 0.458 -4 F N 6.009 125.638 119.950 -0.535 0.000 2.500 -4 F HA 0.304 4.831 4.527 0.000 0.000 0.349 -4 F C 0.691 176.139 175.800 -0.588 0.000 1.127 -4 F CA -0.380 57.359 58.000 -0.434 0.000 0.998 -4 F CB 1.870 40.749 39.000 -0.201 0.000 1.237 -4 F HN 0.654 nan 8.300 nan 0.000 0.439 -3 Q N 2.100 121.640 119.800 -0.434 0.000 2.353 -3 Q HA 0.155 4.496 4.340 0.001 0.000 0.240 -3 Q C 1.182 177.147 176.000 -0.059 0.000 0.868 -3 Q CA 0.845 56.493 55.803 -0.259 0.000 0.944 -3 Q CB 0.685 29.320 28.738 -0.171 0.000 1.104 -3 Q HN 0.756 nan 8.270 nan 0.000 0.531 -2 S N 0.428 116.116 115.700 -0.020 0.000 3.469 -2 S HA -0.230 4.241 4.470 0.001 0.000 0.628 -2 S C 0.117 174.730 174.600 0.022 0.000 2.687 -2 S CA 1.275 59.489 58.200 0.023 0.000 3.829 -2 S CB -1.370 61.849 63.200 0.032 0.000 0.258 -2 S HN 0.721 nan 8.310 nan 0.000 1.222 -1 N N 2.195 120.910 118.700 0.025 0.000 2.346 -1 N HA 0.449 5.190 4.740 0.001 0.000 0.225 -1 N C -0.027 175.503 175.510 0.033 0.000 1.144 -1 N CA 0.739 53.806 53.050 0.029 0.000 0.837 -1 N CB -0.192 38.311 38.487 0.026 0.000 1.069 -1 N HN 0.821 nan 8.380 nan 0.000 0.487 0 A N 0.803 123.641 122.820 0.030 0.000 2.540 0 A HA 0.261 4.581 4.320 0.001 0.000 0.239 0 A C 0.426 178.045 177.584 0.059 0.000 1.061 0 A CA 0.352 52.414 52.037 0.041 0.000 0.758 0 A CB 0.252 19.271 19.000 0.033 0.000 0.991 0 A HN 0.100 nan 8.150 nan 0.000 0.502 1 M N 2.548 122.191 119.600 0.071 0.000 2.591 1 M HA 0.346 4.826 4.480 0.001 0.000 0.306 1 M C 0.865 177.241 176.300 0.126 0.000 1.190 1 M CA -0.575 54.778 55.300 0.088 0.000 0.889 1 M CB 1.504 34.150 32.600 0.078 0.000 1.728 1 M HN 0.833 nan 8.290 nan 0.000 0.458 2 M N 1.399 121.093 119.600 0.158 0.000 2.213 2 M HA -0.210 4.271 4.480 0.001 0.000 0.263 2 M C 1.755 178.196 176.300 0.236 0.000 1.062 2 M CA 1.520 56.974 55.300 0.256 0.000 1.105 2 M CB -0.491 32.278 32.600 0.280 0.000 1.385 2 M HN 0.727 nan 8.290 nan 0.000 0.417 3 N N 0.599 119.413 118.700 0.190 0.000 2.272 3 N HA -0.237 4.503 4.740 0.001 0.000 0.185 3 N C 1.257 176.828 175.510 0.102 0.000 1.014 3 N CA 1.415 54.565 53.050 0.166 0.000 0.870 3 N CB -0.561 38.005 38.487 0.131 0.000 0.975 3 N HN 0.544 nan 8.380 nan 0.000 0.433 4 Q N -0.069 119.786 119.800 0.091 0.000 2.364 4 Q HA -0.028 4.312 4.340 0.001 0.000 0.207 4 Q C 0.536 176.566 176.000 0.051 0.000 0.970 4 Q CA 0.966 56.803 55.803 0.058 0.000 0.888 4 Q CB 0.143 28.913 28.738 0.054 0.000 0.951 4 Q HN 0.437 nan 8.270 nan 0.000 0.469 5 D N -0.415 120.035 120.400 0.083 0.000 2.354 5 D HA 0.036 4.677 4.640 0.001 0.000 0.209 5 D C 0.055 176.339 176.300 -0.027 0.000 1.015 5 D CA 0.298 54.325 54.000 0.046 0.000 0.867 5 D CB 0.584 41.470 40.800 0.144 0.000 0.933 5 D HN 0.112 nan 8.370 nan 0.000 0.520 6 I N 1.654 122.228 120.570 0.008 0.000 2.325 6 I HA 0.063 4.234 4.170 0.001 0.000 0.291 6 I C 1.616 177.720 176.117 -0.022 0.000 1.019 6 I CA -0.153 61.144 61.300 -0.005 0.000 1.302 6 I CB 1.633 39.682 38.000 0.081 0.000 1.401 6 I HN -0.180 nan 8.210 nan 0.000 0.485 7 E N 6.630 126.807 120.200 -0.037 0.000 2.046 7 E HA -0.097 4.253 4.350 0.001 0.000 0.190 7 E C 0.220 176.795 176.600 -0.043 0.000 0.982 7 E CA 1.495 57.872 56.400 -0.039 0.000 0.800 7 E CB 0.362 30.041 29.700 -0.036 0.000 0.756 7 E HN 0.663 nan 8.360 nan 0.000 0.449 8 K N -1.697 118.676 120.400 -0.045 0.000 2.546 8 K HA 0.403 4.724 4.320 0.001 0.000 0.264 8 K C -1.438 175.110 176.600 -0.087 0.000 0.937 8 K CA -0.860 55.386 56.287 -0.070 0.000 0.833 8 K CB 1.895 34.359 32.500 -0.061 0.000 1.378 8 K HN -0.159 nan 8.250 nan 0.000 0.432 9 V N 4.227 124.045 119.914 -0.161 0.000 2.405 9 V HA 0.023 4.143 4.120 0.001 0.000 0.264 9 V C 1.103 177.113 176.094 -0.141 0.000 1.048 9 V CA -0.350 61.818 62.300 -0.220 0.000 0.966 9 V CB 0.589 32.148 31.823 -0.440 0.000 1.015 9 V HN 0.796 nan 8.190 nan 0.000 0.477 10 L N 6.745 127.911 121.223 -0.095 0.000 2.068 10 L HA 0.274 4.615 4.340 0.001 0.000 0.204 10 L C 0.683 177.448 176.870 -0.176 0.000 1.076 10 L CA 1.889 56.659 54.840 -0.115 0.000 0.753 10 L CB 0.242 42.238 42.059 -0.106 0.000 0.910 10 L HN 0.514 nan 8.230 nan 0.000 0.439 11 I N 0.156 120.602 120.570 -0.206 0.000 2.468 11 I HA 0.245 4.416 4.170 0.001 0.000 0.284 11 I C -0.012 175.985 176.117 -0.201 0.000 1.038 11 I CA -0.574 60.527 61.300 -0.331 0.000 1.083 11 I CB 1.539 39.164 38.000 -0.624 0.000 1.223 11 I HN 0.090 nan 8.210 nan 0.000 0.443 12 S N 3.420 119.021 115.700 -0.166 0.000 2.624 12 S HA 0.163 4.633 4.470 0.001 0.000 0.263 12 S C 1.072 175.631 174.600 -0.068 0.000 1.287 12 S CA -0.270 57.870 58.200 -0.100 0.000 0.990 12 S CB 1.665 64.803 63.200 -0.104 0.000 0.950 12 S HN 0.784 nan 8.310 nan 0.000 0.561 13 E N 0.509 120.707 120.200 -0.004 0.000 2.058 13 E HA -0.261 4.089 4.350 0.001 0.000 0.194 13 E C 1.927 178.510 176.600 -0.027 0.000 0.997 13 E CA 1.603 57.989 56.400 -0.023 0.000 0.801 13 E CB -0.253 29.473 29.700 0.042 0.000 0.746 13 E HN 0.876 nan 8.360 nan 0.000 0.450 14 E N 0.066 120.261 120.200 -0.008 0.000 2.058 14 E HA -0.284 4.067 4.350 0.001 0.000 0.194 14 E C 2.175 178.791 176.600 0.027 0.000 0.997 14 E CA 1.541 57.946 56.400 0.009 0.000 0.801 14 E CB 0.006 29.708 29.700 0.004 0.000 0.746 14 E HN 0.375 nan 8.360 nan 0.000 0.450 15 Q N 0.151 119.962 119.800 0.018 0.000 2.050 15 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 15 Q C 2.379 178.495 176.000 0.194 0.000 0.980 15 Q CA 1.733 57.592 55.803 0.092 0.000 0.840 15 Q CB -0.130 28.615 28.738 0.012 0.000 0.898 15 Q HN 0.415 nan 8.270 nan 0.000 0.424 16 I N 0.691 121.288 120.570 0.046 0.000 2.179 16 I HA -0.299 3.872 4.170 0.001 0.000 0.242 16 I C 2.317 178.502 176.117 0.113 0.000 1.088 16 I CA 0.971 62.316 61.300 0.075 0.000 1.357 16 I CB -0.326 37.521 38.000 -0.255 0.000 1.051 16 I HN 0.242 nan 8.210 nan 0.000 0.409 17 Q N 0.343 120.177 119.800 0.057 0.000 2.224 17 Q HA -0.202 4.138 4.340 0.001 0.000 0.203 17 Q C 2.042 178.092 176.000 0.084 0.000 0.970 17 Q CA 1.147 56.996 55.803 0.076 0.000 0.865 17 Q CB -0.392 28.378 28.738 0.053 0.000 0.922 17 Q HN 0.519 nan 8.270 nan 0.000 0.445 18 E N 1.128 121.379 120.200 0.084 0.000 2.072 18 E HA -0.164 4.186 4.350 0.001 0.000 0.190 18 E C 1.764 178.400 176.600 0.060 0.000 0.982 18 E CA 1.029 57.468 56.400 0.067 0.000 0.803 18 E CB 0.277 30.015 29.700 0.064 0.000 0.755 18 E HN 0.045 nan 8.360 nan 0.000 0.453 19 K N 0.475 120.923 120.400 0.079 0.000 2.103 19 K HA -0.028 4.292 4.320 0.001 0.000 0.204 19 K C 2.076 178.716 176.600 0.067 0.000 1.052 19 K CA 1.102 57.388 56.287 -0.002 0.000 0.945 19 K CB -0.536 31.845 32.500 -0.198 0.000 0.722 19 K HN -0.011 nan 8.250 nan 0.000 0.443 20 V N 1.428 121.434 119.914 0.153 0.000 2.407 20 V HA -0.206 3.915 4.120 0.001 0.000 0.248 20 V C 2.320 178.469 176.094 0.092 0.000 1.055 20 V CA 1.837 64.255 62.300 0.197 0.000 1.049 20 V CB -0.473 31.502 31.823 0.253 0.000 0.662 20 V HN 0.402 nan 8.190 nan 0.000 0.455 21 L N -0.086 121.177 121.223 0.067 0.000 2.027 21 L HA -0.178 4.162 4.340 0.001 0.000 0.206 21 L C 2.596 179.478 176.870 0.020 0.000 1.074 21 L CA 2.091 56.952 54.840 0.034 0.000 0.745 21 L CB -0.320 41.758 42.059 0.032 0.000 0.898 21 L HN 0.413 nan 8.230 nan 0.000 0.433 22 E N 0.000 120.213 120.200 0.021 0.000 2.058 22 E HA -0.263 4.088 4.350 0.001 0.000 0.194 22 E C 2.269 178.876 176.600 0.012 0.000 0.997 22 E CA 1.693 58.100 56.400 0.012 0.000 0.801 22 E CB -0.176 29.526 29.700 0.003 0.000 0.746 22 E HN 0.597 nan 8.360 nan 0.000 0.450 23 L N 0.068 121.303 121.223 0.020 0.000 2.046 23 L HA -0.100 4.240 4.340 0.001 0.000 0.208 23 L C 2.674 179.508 176.870 -0.060 0.000 1.077 23 L CA 1.161 56.004 54.840 0.004 0.000 0.747 23 L CB -0.694 41.401 42.059 0.061 0.000 0.896 23 L HN 0.311 nan 8.230 nan 0.000 0.432 24 G N -0.348 108.424 108.800 -0.047 0.000 2.440 24 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 24 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 24 G C 1.753 176.619 174.900 -0.056 0.000 1.154 24 G CA 0.897 45.952 45.100 -0.075 0.000 0.767 24 G HN 0.480 nan 8.290 nan 0.000 0.552 25 A N 0.607 123.411 122.820 -0.027 0.000 1.898 25 A HA 0.089 4.409 4.320 0.001 0.000 0.216 25 A C 2.413 179.996 177.584 -0.002 0.000 1.181 25 A CA 1.254 53.284 52.037 -0.012 0.000 0.620 25 A CB -0.329 18.671 19.000 -0.001 0.000 0.819 25 A HN 0.377 nan 8.150 nan 0.000 0.442 26 I N -0.246 120.325 120.570 0.002 0.000 2.179 26 I HA -0.262 3.909 4.170 0.001 0.000 0.242 26 I C 2.306 178.435 176.117 0.020 0.000 1.088 26 I CA 1.341 62.661 61.300 0.033 0.000 1.357 26 I CB -0.310 37.737 38.000 0.078 0.000 1.051 26 I HN 0.305 nan 8.210 nan 0.000 0.409 27 I N 0.718 121.237 120.570 -0.086 0.000 2.226 27 I HA -0.304 3.866 4.170 0.001 0.000 0.245 27 I C 2.818 178.990 176.117 0.093 0.000 1.100 27 I CA 1.336 62.593 61.300 -0.071 0.000 1.374 27 I CB -0.534 37.301 38.000 -0.275 0.000 1.057 27 I HN 0.203 nan 8.210 nan 0.000 0.413 28 A N 0.536 123.367 122.820 0.018 0.000 1.908 28 A HA -0.290 4.031 4.320 0.001 0.000 0.218 28 A C 2.213 179.838 177.584 0.069 0.000 1.181 28 A CA 2.271 54.330 52.037 0.037 0.000 0.627 28 A CB -0.564 18.434 19.000 -0.004 0.000 0.818 28 A HN 0.448 nan 8.150 nan 0.000 0.445 29 E N 0.370 120.601 120.200 0.052 0.000 2.047 29 E HA -0.163 4.187 4.350 0.001 0.000 0.191 29 E C 1.373 177.996 176.600 0.038 0.000 0.987 29 E CA 1.595 58.020 56.400 0.042 0.000 0.799 29 E CB -0.308 29.412 29.700 0.033 0.000 0.752 29 E HN 0.497 nan 8.360 nan 0.000 0.449 30 D N -0.748 119.681 120.400 0.048 0.000 2.182 30 D HA -0.169 4.472 4.640 0.001 0.000 0.201 30 D C 0.611 176.799 176.300 -0.187 0.000 0.986 30 D CA 1.066 55.037 54.000 -0.048 0.000 0.847 30 D CB -0.131 40.668 40.800 -0.002 0.000 0.942 30 D HN 0.367 nan 8.370 nan 0.000 0.467 31 Y N 0.182 120.492 120.300 0.018 0.000 2.658 31 Y HA 0.217 4.768 4.550 0.001 0.000 0.276 31 Y C 1.693 177.602 175.900 0.016 0.000 1.167 31 Y CA -0.406 57.701 58.100 0.013 0.000 1.230 31 Y CB 0.309 38.765 38.460 -0.006 0.000 1.144 31 Y HN -0.212 nan 8.280 nan 0.000 0.529 32 K N 0.991 121.450 120.400 0.098 0.000 2.059 32 K HA -0.219 4.101 4.320 0.001 0.000 0.212 32 K C 1.095 177.737 176.600 0.070 0.000 1.050 32 K CA 1.820 58.152 56.287 0.075 0.000 0.927 32 K CB -0.117 32.406 32.500 0.038 0.000 0.714 32 K HN 0.461 nan 8.250 nan 0.000 0.447 33 N N -0.089 118.638 118.700 0.045 0.000 2.322 33 N HA -0.020 4.721 4.740 0.001 0.000 0.216 33 N C -0.300 175.233 175.510 0.038 0.000 1.144 33 N CA 0.176 53.244 53.050 0.029 0.000 0.830 33 N CB 0.821 39.311 38.487 0.004 0.000 1.034 33 N HN -0.069 nan 8.380 nan 0.000 0.484 34 T N -1.336 113.265 114.554 0.079 0.000 2.830 34 T HA 0.326 4.676 4.350 0.001 0.000 0.322 34 T C -1.902 172.861 174.700 0.106 0.000 1.501 34 T CA -0.530 61.619 62.100 0.083 0.000 1.036 34 T CB 1.385 70.318 68.868 0.108 0.000 1.379 34 T HN -0.226 nan 8.240 nan 0.000 0.493 35 V N 5.963 125.913 119.914 0.060 0.000 2.277 35 V HA 0.438 4.558 4.120 0.001 0.000 0.269 35 V C -1.881 174.220 176.094 0.011 0.000 1.036 35 V CA -1.421 60.906 62.300 0.044 0.000 0.821 35 V CB 1.034 32.864 31.823 0.012 0.000 1.052 35 V HN 0.663 nan 8.190 nan 0.000 0.462 36 P HA 0.206 nan 4.420 nan 0.000 0.276 36 P C -0.786 176.426 177.300 -0.147 0.000 1.244 36 P CA -0.596 62.447 63.100 -0.095 0.000 0.801 36 P CB 1.615 33.130 31.700 -0.308 0.000 1.006 37 L N 1.708 122.833 121.223 -0.163 0.000 2.262 37 L HA 0.552 4.892 4.340 0.001 0.000 0.288 37 L C -0.318 176.403 176.870 -0.248 0.000 1.035 37 L CA -0.710 54.013 54.840 -0.195 0.000 0.820 37 L CB -0.039 41.904 42.059 -0.194 0.000 1.204 37 L HN 0.431 nan 8.230 nan 0.000 0.424 38 A N 6.896 129.555 122.820 -0.268 0.000 2.289 38 A HA 0.699 5.020 4.320 0.001 0.000 0.298 38 A C -0.451 176.935 177.584 -0.329 0.000 1.208 38 A CA -0.367 51.497 52.037 -0.288 0.000 0.845 38 A CB 0.022 18.846 19.000 -0.294 0.000 1.125 38 A HN 0.703 nan 8.150 nan 0.000 0.517 39 I N 2.591 122.995 120.570 -0.276 0.000 2.436 39 I HA 0.481 4.651 4.170 0.001 0.000 0.289 39 I C 0.691 176.705 176.117 -0.171 0.000 1.010 39 I CA -0.447 60.691 61.300 -0.271 0.000 1.098 39 I CB 2.217 40.102 38.000 -0.191 0.000 1.266 39 I HN 0.703 nan 8.210 nan 0.000 0.434 40 G N 4.663 113.331 108.800 -0.220 0.000 2.388 40 G HA2 0.489 4.450 3.960 0.001 0.000 0.330 40 G HA3 0.489 4.450 3.960 0.001 0.000 0.330 40 G C -0.981 174.011 174.900 0.154 0.000 1.142 40 G CA -0.486 44.623 45.100 0.014 0.000 0.908 40 G HN 0.404 nan 8.290 nan 0.000 0.473 41 V N 5.099 125.108 119.914 0.158 0.000 2.368 41 V HA 0.443 4.563 4.120 0.001 0.000 0.266 41 V C 0.367 176.551 176.094 0.149 0.000 1.045 41 V CA -0.778 61.618 62.300 0.160 0.000 0.899 41 V CB -0.082 31.824 31.823 0.138 0.000 1.006 41 V HN 0.556 nan 8.190 nan 0.000 0.470 42 L N 6.425 127.736 121.223 0.147 0.000 2.483 42 L HA 0.262 4.603 4.340 0.001 0.000 0.276 42 L C 1.218 178.124 176.870 0.060 0.000 1.213 42 L CA 0.158 55.052 54.840 0.090 0.000 0.843 42 L CB 0.331 42.423 42.059 0.056 0.000 1.107 42 L HN 0.693 nan 8.230 nan 0.000 0.487 43 K N 1.442 121.864 120.400 0.037 0.000 2.335 43 K HA 0.080 4.401 4.320 0.001 0.000 0.195 43 K C 1.868 178.480 176.600 0.020 0.000 1.058 43 K CA 0.639 56.935 56.287 0.015 0.000 0.988 43 K CB 0.128 32.624 32.500 -0.005 0.000 0.880 43 K HN 0.862 nan 8.250 nan 0.000 0.513 44 G N 1.341 110.161 108.800 0.033 0.000 2.470 44 G HA2 -0.218 3.743 3.960 0.001 0.000 0.220 44 G HA3 -0.218 3.743 3.960 0.001 0.000 0.220 44 G C 1.466 176.388 174.900 0.036 0.000 1.121 44 G CA 0.829 45.945 45.100 0.027 0.000 0.766 44 G HN 0.311 nan 8.290 nan 0.000 0.553 45 A N 0.220 123.087 122.820 0.079 0.000 2.206 45 A HA 0.255 4.576 4.320 0.001 0.000 0.211 45 A C 2.307 179.951 177.584 0.099 0.000 1.158 45 A CA 0.866 52.980 52.037 0.129 0.000 0.761 45 A CB -0.221 18.874 19.000 0.159 0.000 0.801 45 A HN 0.271 nan 8.150 nan 0.000 0.473 46 M N -0.079 119.549 119.600 0.046 0.000 2.067 46 M HA -0.064 4.416 4.480 0.001 0.000 0.260 46 M C -0.318 175.951 176.300 -0.051 0.000 1.069 46 M CA 1.543 56.858 55.300 0.026 0.000 1.117 46 M CB -2.590 29.999 32.600 -0.018 0.000 1.334 46 M HN 0.092 nan 8.290 nan 0.000 0.407 47 P HA -0.184 nan 4.420 nan 0.000 0.215 47 P C 1.703 178.824 177.300 -0.297 0.000 1.157 47 P CA 1.207 64.115 63.100 -0.321 0.000 0.874 47 P CB -0.372 30.938 31.700 -0.649 0.000 0.790 48 F N -0.253 119.412 119.950 -0.475 0.000 2.134 48 F HA -0.139 4.388 4.527 0.001 0.000 0.299 48 F C 2.281 178.086 175.800 0.009 0.000 1.097 48 F CA 1.376 59.320 58.000 -0.093 0.000 1.264 48 F CB -0.965 38.065 39.000 0.050 0.000 1.001 48 F HN -0.213 nan 8.300 nan 0.000 0.479 49 M N 0.013 119.531 119.600 -0.137 0.000 2.117 49 M HA -0.141 4.340 4.480 0.001 0.000 0.262 49 M C 2.284 178.483 176.300 -0.169 0.000 1.065 49 M CA 2.051 57.201 55.300 -0.250 0.000 1.114 49 M CB -0.426 32.126 32.600 -0.080 0.000 1.361 49 M HN 0.221 nan 8.290 nan 0.000 0.408 50 A N 0.545 123.329 122.820 -0.061 0.000 1.865 50 A HA -0.222 4.098 4.320 0.001 0.000 0.217 50 A C 1.720 179.287 177.584 -0.029 0.000 1.191 50 A CA 2.242 54.263 52.037 -0.027 0.000 0.623 50 A CB -1.060 17.940 19.000 0.001 0.000 0.826 50 A HN 0.589 nan 8.150 nan 0.000 0.444 51 D N -0.602 119.809 120.400 0.019 0.000 2.117 51 D HA -0.104 4.537 4.640 0.001 0.000 0.198 51 D C 1.882 178.176 176.300 -0.011 0.000 0.982 51 D CA 1.280 55.323 54.000 0.072 0.000 0.828 51 D CB -0.404 40.542 40.800 0.243 0.000 0.967 51 D HN 0.345 nan 8.370 nan 0.000 0.464 52 L N 0.756 121.888 121.223 -0.151 0.000 2.027 52 L HA -0.094 4.246 4.340 0.001 0.000 0.206 52 L C 2.194 178.947 176.870 -0.194 0.000 1.074 52 L CA 1.408 56.099 54.840 -0.247 0.000 0.745 52 L CB -0.548 41.132 42.059 -0.631 0.000 0.898 52 L HN -0.016 nan 8.230 nan 0.000 0.433 53 L N -0.791 120.311 121.223 -0.203 0.000 2.131 53 L HA -0.210 4.131 4.340 0.001 0.000 0.210 53 L C 2.474 179.279 176.870 -0.108 0.000 1.092 53 L CA 1.234 55.977 54.840 -0.161 0.000 0.759 53 L CB -0.669 41.294 42.059 -0.160 0.000 0.903 53 L HN 0.250 nan 8.230 nan 0.000 0.435 54 K N -0.091 120.263 120.400 -0.077 0.000 2.280 54 K HA -0.092 4.228 4.320 0.001 0.000 0.202 54 K C 1.611 178.183 176.600 -0.048 0.000 1.047 54 K CA 0.838 57.095 56.287 -0.050 0.000 0.942 54 K CB 0.084 32.571 32.500 -0.022 0.000 0.739 54 K HN 0.197 nan 8.250 nan 0.000 0.457 55 R N 0.071 120.539 120.500 -0.053 0.000 2.427 55 R HA 0.094 4.434 4.340 0.001 0.000 0.262 55 R C -0.159 176.105 176.300 -0.060 0.000 0.943 55 R CA 0.287 56.362 56.100 -0.042 0.000 1.081 55 R CB 0.788 31.076 30.300 -0.021 0.000 1.166 55 R HN -0.065 nan 8.270 nan 0.000 0.534 56 T N 1.412 115.916 114.554 -0.085 0.000 2.947 56 T HA 0.079 4.429 4.350 0.001 0.000 0.337 56 T C -0.457 174.189 174.700 -0.091 0.000 1.139 56 T CA -0.490 61.553 62.100 -0.094 0.000 0.992 56 T CB 1.451 70.238 68.868 -0.135 0.000 1.043 56 T HN -0.116 nan 8.240 nan 0.000 0.498 57 D N 3.051 123.406 120.400 -0.074 0.000 2.619 57 D HA 0.254 4.894 4.640 0.001 0.000 0.224 57 D C -0.188 176.058 176.300 -0.090 0.000 1.133 57 D CA 0.337 54.285 54.000 -0.088 0.000 1.017 57 D CB 0.039 40.798 40.800 -0.067 0.000 1.077 57 D HN 0.433 nan 8.370 nan 0.000 0.503 58 T N 1.378 115.866 114.554 -0.111 0.000 2.886 58 T HA 0.222 4.572 4.350 0.001 0.000 0.330 58 T C -1.116 173.532 174.700 -0.087 0.000 1.488 58 T CA -0.603 61.456 62.100 -0.068 0.000 1.054 58 T CB 0.212 69.093 68.868 0.022 0.000 1.348 58 T HN -0.005 nan 8.240 nan 0.000 0.489 59 Y N 3.329 123.614 120.300 -0.025 0.000 2.610 59 Y HA 0.467 5.017 4.550 0.001 0.000 0.332 59 Y C 0.526 176.393 175.900 -0.054 0.000 1.201 59 Y CA 0.171 58.251 58.100 -0.034 0.000 1.465 59 Y CB 0.379 38.825 38.460 -0.023 0.000 1.283 59 Y HN 0.580 nan 8.280 nan 0.000 0.563 60 L N -0.325 120.942 121.223 0.073 0.000 2.794 60 L HA 0.638 4.978 4.340 0.001 0.000 0.261 60 L C -1.507 175.339 176.870 -0.041 0.000 0.989 60 L CA -1.376 53.450 54.840 -0.024 0.000 0.900 60 L CB 1.958 43.952 42.059 -0.108 0.000 1.473 60 L HN 0.445 nan 8.230 nan 0.000 0.414 61 E N 1.416 121.568 120.200 -0.081 0.000 2.227 61 E HA 0.757 5.108 4.350 0.001 0.000 0.268 61 E C -1.222 175.288 176.600 -0.149 0.000 0.907 61 E CA -0.877 55.471 56.400 -0.087 0.000 0.786 61 E CB 2.270 31.924 29.700 -0.077 0.000 1.191 61 E HN 0.615 nan 8.360 nan 0.000 0.411 62 M N 1.561 121.070 119.600 -0.151 0.000 2.537 62 M HA 0.426 4.906 4.480 0.001 0.000 0.324 62 M C -0.677 175.429 176.300 -0.324 0.000 1.187 62 M CA -0.559 54.578 55.300 -0.272 0.000 0.993 62 M CB 1.449 33.915 32.600 -0.223 0.000 1.666 62 M HN 0.416 nan 8.290 nan 0.000 0.461 63 D N 0.656 120.703 120.400 -0.587 0.000 2.639 63 D HA 0.628 5.268 4.640 0.001 0.000 0.271 63 D C -1.952 173.876 176.300 -0.787 0.000 1.254 63 D CA -0.194 53.537 54.000 -0.448 0.000 0.810 63 D CB 1.949 42.625 40.800 -0.206 0.000 1.351 63 D HN 0.377 nan 8.370 nan 0.000 0.427 64 F N 0.080 120.024 119.950 -0.009 0.000 2.613 64 F HA 0.592 5.119 4.527 0.001 0.000 0.310 64 F C 0.033 175.855 175.800 0.038 0.000 1.085 64 F CA -0.721 57.285 58.000 0.011 0.000 0.945 64 F CB 1.983 40.984 39.000 0.003 0.000 1.298 64 F HN 0.007 nan 8.300 nan 0.000 0.455 65 M N 1.756 121.502 119.600 0.243 0.000 2.572 65 M HA 0.797 5.278 4.480 0.001 0.000 0.299 65 M C -1.173 175.219 176.300 0.154 0.000 1.205 65 M CA -0.893 54.518 55.300 0.185 0.000 0.876 65 M CB 2.620 35.339 32.600 0.198 0.000 1.728 65 M HN 0.708 nan 8.290 nan 0.000 0.458 66 A N 1.896 124.783 122.820 0.111 0.000 2.371 66 A HA 0.912 5.232 4.320 0.001 0.000 0.311 66 A C -0.943 176.673 177.584 0.054 0.000 1.068 66 A CA -0.645 51.434 52.037 0.071 0.000 0.744 66 A CB 1.314 20.341 19.000 0.046 0.000 1.239 66 A HN 0.799 nan 8.150 nan 0.000 0.435 67 V N -0.414 119.519 119.914 0.032 0.000 3.159 67 V HA 0.994 5.114 4.120 0.001 0.000 0.308 67 V C -0.361 175.707 176.094 -0.043 0.000 1.190 67 V CA -0.192 62.109 62.300 0.000 0.000 1.037 67 V CB 1.517 33.355 31.823 0.026 0.000 1.060 67 V HN 1.698 nan 8.190 nan 0.000 0.437 68 S N 0.220 115.852 115.700 -0.113 0.000 2.579 68 S HA 0.724 5.194 4.470 0.001 0.000 0.272 68 S C -0.408 174.050 174.600 -0.237 0.000 1.141 68 S CA -0.121 57.993 58.200 -0.144 0.000 0.843 68 S CB 1.438 64.555 63.200 -0.138 0.000 1.122 68 S HN 1.804 nan 8.310 nan 0.000 0.468 69 S N -0.040 115.558 115.700 -0.170 0.000 2.585 69 S HA 0.376 4.847 4.470 0.001 0.000 0.273 69 S C -0.076 174.406 174.600 -0.197 0.000 1.339 69 S CA -0.328 57.780 58.200 -0.153 0.000 1.028 69 S CB 0.016 63.178 63.200 -0.064 0.000 0.906 69 S HN 0.695 nan 8.310 nan 0.000 0.528 70 Y N 2.343 122.626 120.300 -0.027 0.000 2.509 70 Y HA 0.269 4.819 4.550 0.000 0.000 0.270 70 Y C 2.107 178.030 175.900 0.039 0.000 1.103 70 Y CA 0.385 58.484 58.100 -0.001 0.000 1.278 70 Y CB 0.335 38.785 38.460 -0.017 0.000 1.087 70 Y HN 0.996 nan 8.280 nan 0.000 0.542 71 G N -0.653 108.224 108.800 0.129 0.000 2.308 71 G HA2 -0.331 3.630 3.960 0.001 0.000 0.221 71 G HA3 -0.331 3.630 3.960 0.001 0.000 0.221 71 G C 0.604 175.439 174.900 -0.109 0.000 1.032 71 G CA 0.790 45.900 45.100 0.018 0.000 0.623 71 G HN 0.475 nan 8.290 nan 0.000 0.506 72 H N -0.353 118.736 119.070 0.031 0.000 2.274 72 H HA 0.407 4.963 4.556 0.001 0.000 0.271 72 H C 2.583 177.910 175.328 -0.003 0.000 0.945 72 H CA 1.321 57.373 56.048 0.008 0.000 1.200 72 H CB -0.262 29.497 29.762 -0.003 0.000 1.456 72 H HN 0.332 nan 8.280 nan 0.000 0.536 73 S N -0.179 115.602 115.700 0.135 0.000 2.453 73 S HA -0.112 4.358 4.470 0.001 0.000 0.231 73 S C 1.562 176.167 174.600 0.009 0.000 1.005 73 S CA 1.636 59.857 58.200 0.035 0.000 0.949 73 S CB -0.341 62.840 63.200 -0.032 0.000 0.774 73 S HN 0.416 nan 8.310 nan 0.000 0.510 74 T N 1.278 115.854 114.554 0.037 0.000 2.770 74 T HA 0.032 4.383 4.350 0.001 0.000 0.258 74 T C 1.832 176.529 174.700 -0.005 0.000 1.039 74 T CA 1.280 63.376 62.100 -0.005 0.000 1.143 74 T CB -0.536 68.334 68.868 0.003 0.000 0.866 74 T HN 0.237 nan 8.240 nan 0.000 0.428 75 V N 2.390 122.304 119.914 0.001 0.000 2.453 75 V HA -0.169 3.952 4.120 0.001 0.000 0.252 75 V C 2.599 178.696 176.094 0.006 0.000 1.068 75 V CA 2.184 64.481 62.300 -0.005 0.000 1.070 75 V CB -0.663 31.143 31.823 -0.028 0.000 0.664 75 V HN 0.688 nan 8.190 nan 0.000 0.461 76 S N -3.811 111.896 115.700 0.012 0.000 2.526 76 S HA 0.055 4.526 4.470 0.001 0.000 0.220 76 S C 1.513 176.121 174.600 0.013 0.000 1.017 76 S CA 0.644 58.852 58.200 0.015 0.000 0.930 76 S CB 0.909 64.122 63.200 0.021 0.000 0.856 76 S HN 0.408 nan 8.310 nan 0.000 0.497 77 T N -0.257 114.298 114.554 0.002 0.000 3.009 77 T HA 0.467 4.817 4.350 0.001 0.000 0.267 77 T C 1.185 175.882 174.700 -0.006 0.000 0.942 77 T CA 0.864 62.966 62.100 0.004 0.000 0.883 77 T CB -0.029 68.835 68.868 -0.007 0.000 1.192 77 T HN 0.971 nan 8.240 nan 0.000 0.524 78 G N 2.019 110.793 108.800 -0.044 0.000 2.176 78 G HA2 -0.227 3.733 3.960 0.001 0.000 0.253 78 G HA3 -0.227 3.733 3.960 0.001 0.000 0.253 78 G C -0.045 174.654 174.900 -0.335 0.000 0.979 78 G CA 0.394 45.451 45.100 -0.071 0.000 0.641 78 G HN 0.646 nan 8.290 nan 0.000 0.530 79 E N 0.593 120.493 120.200 -0.500 0.000 2.480 79 E HA 0.381 4.732 4.350 0.001 0.000 0.258 79 E C 0.659 176.998 176.600 -0.435 0.000 0.984 79 E CA 0.346 56.173 56.400 -0.955 0.000 0.930 79 E CB 0.528 29.971 29.700 -0.427 0.000 0.936 79 E HN 0.965 nan 8.360 nan 0.000 0.466 80 V N 1.276 120.913 119.914 -0.462 0.000 3.102 80 V HA 0.485 4.605 4.120 0.001 0.000 0.312 80 V C -0.529 175.493 176.094 -0.120 0.000 1.135 80 V CA -1.265 60.923 62.300 -0.187 0.000 1.022 80 V CB 1.679 33.429 31.823 -0.122 0.000 1.056 80 V HN 0.659 nan 8.190 nan 0.000 0.436 81 K N 2.233 122.334 120.400 -0.498 0.000 2.297 81 K HA 0.430 4.751 4.320 0.001 0.000 0.286 81 K C -0.626 175.920 176.600 -0.089 0.000 1.053 81 K CA -0.663 55.406 56.287 -0.363 0.000 0.940 81 K CB 0.728 32.818 32.500 -0.684 0.000 1.019 81 K HN 0.669 nan 8.250 nan 0.000 0.475 82 I N 7.237 127.830 120.570 0.039 0.000 2.379 82 I HA -0.015 4.156 4.170 0.001 0.000 0.290 82 I C 1.076 177.215 176.117 0.036 0.000 1.063 82 I CA 0.243 61.580 61.300 0.063 0.000 1.351 82 I CB 0.614 38.678 38.000 0.107 0.000 1.410 82 I HN 0.799 nan 8.210 nan 0.000 0.505 83 L N 5.209 126.446 121.223 0.024 0.000 2.357 83 L HA 0.170 4.511 4.340 0.001 0.000 0.211 83 L C 0.997 177.888 176.870 0.035 0.000 1.075 83 L CA 0.476 55.326 54.840 0.017 0.000 0.830 83 L CB 0.111 42.169 42.059 -0.002 0.000 0.996 83 L HN 0.518 nan 8.230 nan 0.000 0.467 84 K N 0.563 120.995 120.400 0.054 0.000 2.637 84 K HA 0.174 4.495 4.320 0.001 0.000 0.248 84 K C -1.409 175.246 176.600 0.092 0.000 0.971 84 K CA -0.493 55.834 56.287 0.066 0.000 0.858 84 K CB 1.910 34.449 32.500 0.066 0.000 1.170 84 K HN -0.214 nan 8.250 nan 0.000 0.443 85 D N 2.874 123.329 120.400 0.091 0.000 2.411 85 D HA 0.267 4.907 4.640 0.001 0.000 0.251 85 D C 0.224 176.586 176.300 0.103 0.000 1.201 85 D CA -0.366 53.700 54.000 0.111 0.000 0.996 85 D CB 0.848 41.709 40.800 0.101 0.000 1.101 85 D HN 0.472 nan 8.370 nan 0.000 0.504 86 L N 1.055 122.341 121.223 0.105 0.000 2.467 86 L HA 0.055 4.395 4.340 0.001 0.000 0.270 86 L C 1.177 178.073 176.870 0.045 0.000 1.205 86 L CA -0.085 54.791 54.840 0.060 0.000 0.828 86 L CB 0.355 42.426 42.059 0.021 0.000 1.101 86 L HN 0.374 nan 8.230 nan 0.000 0.479 87 D N -0.147 120.272 120.400 0.031 0.000 2.340 87 D HA 0.027 4.668 4.640 0.001 0.000 0.220 87 D C 0.541 176.846 176.300 0.008 0.000 1.039 87 D CA 0.548 54.564 54.000 0.027 0.000 0.866 87 D CB 0.577 41.398 40.800 0.036 0.000 0.913 87 D HN 0.522 nan 8.370 nan 0.000 0.523 88 T N -0.893 113.657 114.554 -0.007 0.000 2.841 88 T HA 0.328 4.678 4.350 0.001 0.000 0.296 88 T C -0.837 173.849 174.700 -0.022 0.000 1.166 88 T CA -0.638 61.451 62.100 -0.017 0.000 1.007 88 T CB 1.547 70.395 68.868 -0.033 0.000 1.253 88 T HN -0.041 nan 8.240 nan 0.000 0.511 89 S N 0.969 116.655 115.700 -0.023 0.000 2.592 89 S HA 0.367 4.838 4.470 0.001 0.000 0.271 89 S C 1.157 175.729 174.600 -0.047 0.000 1.326 89 S CA -0.655 57.531 58.200 -0.023 0.000 1.024 89 S CB 1.178 64.367 63.200 -0.019 0.000 0.921 89 S HN 0.484 nan 8.310 nan 0.000 0.527 90 V N 0.645 120.534 119.914 -0.041 0.000 2.878 90 V HA 0.069 4.190 4.120 0.001 0.000 0.250 90 V C 1.408 177.471 176.094 -0.051 0.000 1.075 90 V CA 0.774 63.034 62.300 -0.067 0.000 1.096 90 V CB -0.915 30.893 31.823 -0.025 0.000 0.724 90 V HN 1.007 nan 8.190 nan 0.000 0.467 91 E N 0.982 121.157 120.200 -0.042 0.000 2.694 91 E HA 0.043 4.393 4.350 0.001 0.000 0.250 91 E C 1.319 177.897 176.600 -0.037 0.000 0.963 91 E CA 0.815 57.189 56.400 -0.043 0.000 0.949 91 E CB -0.014 29.659 29.700 -0.045 0.000 0.911 91 E HN 0.508 nan 8.360 nan 0.000 0.500 92 G N 4.453 113.234 108.800 -0.031 0.000 2.189 92 G HA2 -0.277 3.683 3.960 0.001 0.000 0.267 92 G HA3 -0.277 3.683 3.960 0.001 0.000 0.267 92 G C 0.168 175.055 174.900 -0.022 0.000 0.975 92 G CA 0.419 45.505 45.100 -0.023 0.000 0.644 92 G HN 0.509 nan 8.290 nan 0.000 0.537 93 R N 0.830 121.311 120.500 -0.032 0.000 2.500 93 R HA 0.430 4.771 4.340 0.001 0.000 0.277 93 R C -0.585 175.705 176.300 -0.017 0.000 1.026 93 R CA -0.762 55.316 56.100 -0.036 0.000 1.058 93 R CB 0.552 30.807 30.300 -0.074 0.000 1.078 93 R HN 0.206 nan 8.270 nan 0.000 0.509 94 D N 2.530 122.938 120.400 0.014 0.000 2.347 94 D HA 0.203 4.844 4.640 0.001 0.000 0.235 94 D C 0.154 176.467 176.300 0.020 0.000 1.149 94 D CA -0.139 53.907 54.000 0.077 0.000 0.850 94 D CB 1.224 42.140 40.800 0.192 0.000 1.061 94 D HN 0.119 nan 8.370 nan 0.000 0.487 95 I N 3.051 123.614 120.570 -0.010 0.000 2.331 95 I HA 0.201 4.372 4.170 0.001 0.000 0.292 95 I C 0.128 176.222 176.117 -0.039 0.000 0.998 95 I CA -0.744 60.489 61.300 -0.112 0.000 1.267 95 I CB 1.161 39.033 38.000 -0.213 0.000 1.386 95 I HN 0.180 nan 8.210 nan 0.000 0.476 96 L N 8.555 129.705 121.223 -0.122 0.000 2.318 96 L HA 0.529 4.870 4.340 0.001 0.000 0.277 96 L C -0.457 176.372 176.870 -0.067 0.000 1.008 96 L CA -0.096 54.697 54.840 -0.077 0.000 0.846 96 L CB 0.770 42.674 42.059 -0.259 0.000 1.220 96 L HN 0.346 nan 8.230 nan 0.000 0.423 97 I N 5.826 126.421 120.570 0.041 0.000 2.337 97 I HA 0.275 4.445 4.170 0.001 0.000 0.291 97 I C -0.365 175.806 176.117 0.089 0.000 1.046 97 I CA -0.645 60.702 61.300 0.077 0.000 1.324 97 I CB 1.227 39.337 38.000 0.182 0.000 1.409 97 I HN 0.235 nan 8.210 nan 0.000 0.494 98 V N 5.895 125.837 119.914 0.048 0.000 2.383 98 V HA 0.339 4.459 4.120 0.001 0.000 0.275 98 V C 0.006 176.202 176.094 0.170 0.000 1.036 98 V CA -0.355 61.994 62.300 0.082 0.000 0.889 98 V CB 1.298 33.086 31.823 -0.059 0.000 0.985 98 V HN 0.696 nan 8.190 nan 0.000 0.459 99 E N 2.669 123.029 120.200 0.267 0.000 2.336 99 E HA 0.409 4.759 4.350 0.001 0.000 0.267 99 E C 0.128 176.880 176.600 0.255 0.000 0.906 99 E CA -0.558 55.980 56.400 0.230 0.000 0.781 99 E CB 1.942 31.747 29.700 0.175 0.000 1.261 99 E HN 0.642 nan 8.360 nan 0.000 0.436 100 D N 2.626 123.120 120.400 0.156 0.000 2.146 100 D HA 0.083 4.724 4.640 0.001 0.000 0.209 100 D C 0.661 176.974 176.300 0.022 0.000 0.973 100 D CA 0.665 54.713 54.000 0.080 0.000 0.860 100 D CB 0.303 41.138 40.800 0.058 0.000 1.015 100 D HN 0.351 nan 8.370 nan 0.000 0.465 101 I N -0.998 119.597 120.570 0.040 0.000 2.841 101 I HA 0.394 4.565 4.170 0.001 0.000 0.298 101 I C -1.769 174.378 176.117 0.051 0.000 1.304 101 I CA -1.122 60.194 61.300 0.027 0.000 1.019 101 I CB 2.334 40.330 38.000 -0.006 0.000 1.282 101 I HN -0.157 nan 8.210 nan 0.000 0.432 102 I N 6.618 127.221 120.570 0.055 0.000 2.389 102 I HA 0.358 4.529 4.170 0.001 0.000 0.288 102 I C -0.423 175.732 176.117 0.065 0.000 0.999 102 I CA -0.256 61.084 61.300 0.067 0.000 1.129 102 I CB 1.638 39.683 38.000 0.075 0.000 1.288 102 I HN 0.629 nan 8.210 nan 0.000 0.444 103 D N 2.491 122.934 120.400 0.072 0.000 3.013 103 D HA -0.023 4.618 4.640 0.001 0.000 0.235 103 D C 1.871 178.235 176.300 0.106 0.000 1.540 103 D CA 1.160 55.217 54.000 0.095 0.000 1.303 103 D CB 0.068 40.919 40.800 0.085 0.000 0.980 103 D HN 0.411 nan 8.370 nan 0.000 0.250 104 S N -0.658 115.100 115.700 0.097 0.000 2.406 104 S HA 0.166 4.636 4.470 0.001 0.000 0.228 104 S C 1.878 176.519 174.600 0.068 0.000 1.020 104 S CA 1.594 59.841 58.200 0.080 0.000 0.965 104 S CB -0.286 62.955 63.200 0.068 0.000 0.798 104 S HN 0.781 nan 8.310 nan 0.000 0.488 105 G N 1.054 109.896 108.800 0.070 0.000 2.162 105 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 105 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 105 G C 0.616 175.558 174.900 0.070 0.000 0.976 105 G CA 0.565 45.707 45.100 0.070 0.000 0.655 105 G HN 0.523 nan 8.290 nan 0.000 0.533 106 L N -0.252 121.010 121.223 0.065 0.000 2.017 106 L HA -0.058 4.282 4.340 0.001 0.000 0.208 106 L C 3.075 179.998 176.870 0.087 0.000 1.073 106 L CA 2.189 57.068 54.840 0.065 0.000 0.745 106 L CB -0.819 41.268 42.059 0.046 0.000 0.894 106 L HN 0.314 nan 8.230 nan 0.000 0.432 107 T N 0.006 114.607 114.554 0.078 0.000 2.777 107 T HA -0.153 4.198 4.350 0.001 0.000 0.266 107 T C 1.814 176.597 174.700 0.139 0.000 1.040 107 T CA 1.046 63.207 62.100 0.102 0.000 1.141 107 T CB -0.193 68.715 68.868 0.066 0.000 0.868 107 T HN 0.075 nan 8.240 nan 0.000 0.444 108 L N 1.165 122.450 121.223 0.104 0.000 2.083 108 L HA -0.003 4.338 4.340 0.001 0.000 0.209 108 L C 2.593 179.507 176.870 0.074 0.000 1.083 108 L CA 1.639 56.535 54.840 0.093 0.000 0.752 108 L CB -1.004 41.111 42.059 0.094 0.000 0.899 108 L HN 0.174 nan 8.230 nan 0.000 0.433 109 S N -1.836 113.915 115.700 0.085 0.000 2.368 109 S HA -0.279 4.192 4.470 0.001 0.000 0.225 109 S C 2.114 176.749 174.600 0.059 0.000 1.030 109 S CA 1.334 59.575 58.200 0.068 0.000 0.999 109 S CB -0.632 62.613 63.200 0.075 0.000 0.844 109 S HN 0.628 nan 8.310 nan 0.000 0.459 110 Y N 1.952 122.235 120.300 -0.028 0.000 2.128 110 Y HA -0.109 4.442 4.550 0.001 0.000 0.284 110 Y C 1.870 177.692 175.900 -0.130 0.000 1.154 110 Y CA 1.879 59.947 58.100 -0.053 0.000 1.149 110 Y CB -0.472 37.969 38.460 -0.032 0.000 0.976 110 Y HN 0.266 nan 8.280 nan 0.000 0.505 111 L N -1.336 119.764 121.223 -0.206 0.000 2.056 111 L HA -0.206 4.134 4.340 0.001 0.000 0.207 111 L C 2.411 178.888 176.870 -0.655 0.000 1.078 111 L CA 1.059 55.579 54.840 -0.533 0.000 0.749 111 L CB -0.836 41.035 42.059 -0.313 0.000 0.901 111 L HN 0.100 nan 8.230 nan 0.000 0.433 112 V N -0.050 119.728 119.914 -0.226 0.000 2.287 112 V HA -0.318 3.802 4.120 0.001 0.000 0.248 112 V C 2.038 178.091 176.094 -0.068 0.000 1.053 112 V CA 2.053 64.331 62.300 -0.036 0.000 1.027 112 V CB -0.480 31.371 31.823 0.047 0.000 0.646 112 V HN 0.447 nan 8.190 nan 0.000 0.447 113 D N -0.614 119.709 120.400 -0.129 0.000 2.234 113 D HA -0.073 4.568 4.640 0.001 0.000 0.205 113 D C 1.883 178.105 176.300 -0.131 0.000 0.962 113 D CA 0.632 54.580 54.000 -0.088 0.000 0.855 113 D CB -0.139 40.622 40.800 -0.065 0.000 0.951 113 D HN 0.336 nan 8.370 nan 0.000 0.500 114 L N 0.219 121.231 121.223 -0.353 0.000 2.017 114 L HA -0.158 4.182 4.340 0.001 0.000 0.208 114 L C 1.848 178.680 176.870 -0.065 0.000 1.073 114 L CA 1.629 56.274 54.840 -0.325 0.000 0.745 114 L CB -0.761 40.905 42.059 -0.655 0.000 0.894 114 L HN -0.134 nan 8.230 nan 0.000 0.432 115 F N 0.279 120.218 119.950 -0.018 0.000 2.171 115 F HA -0.150 4.378 4.527 0.001 0.000 0.300 115 F C 2.407 178.207 175.800 0.000 0.000 1.090 115 F CA 1.223 59.221 58.000 -0.004 0.000 1.293 115 F CB -1.103 37.895 39.000 -0.004 0.000 1.013 115 F HN 0.108 nan 8.300 nan 0.000 0.486 116 K N -0.858 119.644 120.400 0.170 0.000 2.057 116 K HA -0.237 4.084 4.320 0.001 0.000 0.207 116 K C 2.071 178.724 176.600 0.088 0.000 1.049 116 K CA 1.682 58.033 56.287 0.107 0.000 0.931 116 K CB -0.687 31.863 32.500 0.083 0.000 0.714 116 K HN 0.287 nan 8.250 nan 0.000 0.440 117 Y N 1.937 122.240 120.300 0.006 0.000 2.274 117 Y HA -0.142 4.408 4.550 0.001 0.000 0.290 117 Y C 1.417 177.331 175.900 0.022 0.000 1.145 117 Y CA 1.375 59.474 58.100 -0.002 0.000 1.203 117 Y CB -0.008 38.432 38.460 -0.034 0.000 0.984 117 Y HN -0.123 nan 8.280 nan 0.000 0.533 118 R N 1.127 121.546 120.500 -0.134 0.000 2.328 118 R HA 0.018 4.359 4.340 0.001 0.000 0.206 118 R C 0.069 176.296 176.300 -0.122 0.000 0.990 118 R CA 0.579 56.577 56.100 -0.169 0.000 1.085 118 R CB -0.254 30.082 30.300 0.059 0.000 0.998 118 R HN 0.258 nan 8.270 nan 0.000 0.484 119 K N -0.687 119.648 120.400 -0.108 0.000 3.167 119 K HA -0.173 4.147 4.320 0.001 0.000 0.272 119 K C -0.320 176.265 176.600 -0.024 0.000 1.137 119 K CA 0.325 56.572 56.287 -0.066 0.000 0.800 119 K CB -1.709 30.736 32.500 -0.092 0.000 1.253 119 K HN 0.361 nan 8.250 nan 0.000 0.497 120 A N 1.176 124.002 122.820 0.010 0.000 2.520 120 A HA 0.032 4.352 4.320 0.001 0.000 0.235 120 A C 1.391 178.983 177.584 0.013 0.000 1.065 120 A CA 0.670 52.715 52.037 0.013 0.000 0.764 120 A CB 0.461 19.490 19.000 0.048 0.000 1.002 120 A HN 0.428 nan 8.150 nan 0.000 0.502 121 K N 0.334 120.738 120.400 0.008 0.000 2.103 121 K HA -0.034 4.287 4.320 0.001 0.000 0.204 121 K C 0.458 177.074 176.600 0.026 0.000 1.052 121 K CA 1.489 57.783 56.287 0.012 0.000 0.945 121 K CB -0.080 32.426 32.500 0.009 0.000 0.722 121 K HN 0.913 nan 8.250 nan 0.000 0.443 122 S N -1.143 114.583 115.700 0.043 0.000 2.570 122 S HA 0.517 4.988 4.470 0.001 0.000 0.270 122 S C -1.090 173.561 174.600 0.086 0.000 1.149 122 S CA -1.117 57.120 58.200 0.061 0.000 0.837 122 S CB 2.345 65.582 63.200 0.062 0.000 1.124 122 S HN -0.135 nan 8.310 nan 0.000 0.465 123 V N 1.783 121.759 119.914 0.103 0.000 2.577 123 V HA 0.630 4.751 4.120 0.001 0.000 0.303 123 V C -0.531 175.649 176.094 0.143 0.000 1.042 123 V CA -0.557 61.822 62.300 0.133 0.000 0.872 123 V CB 1.552 33.478 31.823 0.172 0.000 0.998 123 V HN 0.960 nan 8.190 nan 0.000 0.423 124 K N 4.344 124.852 120.400 0.179 0.000 2.443 124 K HA 0.771 5.091 4.320 0.001 0.000 0.251 124 K C -1.466 175.259 176.600 0.207 0.000 0.972 124 K CA -0.866 55.538 56.287 0.196 0.000 0.833 124 K CB 3.130 35.811 32.500 0.302 0.000 1.317 124 K HN 0.483 nan 8.250 nan 0.000 0.441 125 I N 1.457 122.147 120.570 0.200 0.000 2.465 125 I HA 0.305 4.476 4.170 0.001 0.000 0.291 125 I C -0.920 175.382 176.117 0.308 0.000 1.014 125 I CA -1.166 60.262 61.300 0.214 0.000 1.093 125 I CB 2.054 40.150 38.000 0.159 0.000 1.267 125 I HN 0.190 nan 8.210 nan 0.000 0.431 126 V N 5.623 125.728 119.914 0.318 0.000 2.448 126 V HA 0.607 4.727 4.120 0.001 0.000 0.295 126 V C -0.551 175.766 176.094 0.371 0.000 1.025 126 V CA 0.116 62.642 62.300 0.376 0.000 0.859 126 V CB 1.914 33.900 31.823 0.272 0.000 0.988 126 V HN 0.838 nan 8.190 nan 0.000 0.431 127 T N 5.729 120.480 114.554 0.328 0.000 2.861 127 T HA 0.380 4.731 4.350 0.001 0.000 0.287 127 T C 0.408 175.128 174.700 0.033 0.000 1.003 127 T CA -0.313 61.924 62.100 0.228 0.000 0.977 127 T CB 1.556 70.507 68.868 0.137 0.000 0.996 127 T HN 0.705 nan 8.240 nan 0.000 0.448 128 L N 5.357 126.366 121.223 -0.356 0.000 2.056 128 L HA 0.434 4.774 4.340 0.001 0.000 0.207 128 L C 0.018 176.807 176.870 -0.134 0.000 1.078 128 L CA 1.744 56.179 54.840 -0.676 0.000 0.749 128 L CB -0.242 41.194 42.059 -1.038 0.000 0.901 128 L HN 0.593 nan 8.230 nan 0.000 0.433 129 L N -0.586 120.599 121.223 -0.062 0.000 2.341 129 L HA 0.473 4.814 4.340 0.001 0.000 0.267 129 L C -1.276 175.614 176.870 0.034 0.000 1.009 129 L CA -0.872 53.981 54.840 0.022 0.000 0.819 129 L CB 1.775 43.830 42.059 -0.006 0.000 1.323 129 L HN -0.113 nan 8.230 nan 0.000 0.425 130 D N 1.204 121.635 120.400 0.051 0.000 2.896 130 D HA 0.271 4.911 4.640 0.001 0.000 0.241 130 D C -1.043 175.289 176.300 0.054 0.000 1.188 130 D CA -0.448 53.584 54.000 0.053 0.000 0.879 130 D CB 2.225 43.059 40.800 0.057 0.000 1.553 130 D HN 0.347 nan 8.370 nan 0.000 0.515 131 K N 4.690 125.126 120.400 0.060 0.000 2.762 131 K HA 0.302 4.622 4.320 0.001 0.000 0.180 131 K C -1.964 174.705 176.600 0.115 0.000 1.067 131 K CA -1.623 54.715 56.287 0.085 0.000 0.973 131 K CB 1.255 33.785 32.500 0.050 0.000 1.290 131 K HN 0.199 nan 8.250 nan 0.000 0.604 132 P HA -0.110 nan 4.420 nan 0.000 0.229 132 P C 1.095 178.437 177.300 0.070 0.000 1.160 132 P CA 0.984 64.128 63.100 0.073 0.000 0.777 132 P CB 0.118 31.850 31.700 0.053 0.000 0.814 133 T N -3.392 111.211 114.554 0.083 0.000 2.962 133 T HA -0.021 4.330 4.350 0.001 0.000 0.270 133 T C 2.024 176.731 174.700 0.012 0.000 1.088 133 T CA 1.326 63.451 62.100 0.041 0.000 1.127 133 T CB -1.414 67.473 68.868 0.031 0.000 0.883 133 T HN 0.109 nan 8.240 nan 0.000 0.493 134 G N 1.188 110.048 108.800 0.100 0.000 2.920 134 G HA2 0.103 4.063 3.960 0.001 0.000 0.208 134 G HA3 0.103 4.063 3.960 0.001 0.000 0.208 134 G C 0.689 175.632 174.900 0.072 0.000 1.159 134 G CA -0.643 44.508 45.100 0.084 0.000 0.784 134 G HN 0.282 nan 8.290 nan 0.000 0.535 135 R N 0.458 120.992 120.500 0.057 0.000 2.698 135 R HA 0.147 4.488 4.340 0.001 0.000 0.266 135 R C 0.507 176.827 176.300 0.033 0.000 1.026 135 R CA 0.230 56.359 56.100 0.048 0.000 1.102 135 R CB 0.603 30.928 30.300 0.042 0.000 0.978 135 R HN 0.039 nan 8.270 nan 0.000 0.436 136 K N 0.452 120.874 120.400 0.037 0.000 2.438 136 K HA 0.197 4.518 4.320 0.001 0.000 0.206 136 K C 0.082 176.700 176.600 0.030 0.000 1.081 136 K CA -0.093 56.211 56.287 0.029 0.000 1.053 136 K CB 0.855 33.373 32.500 0.030 0.000 0.908 136 K HN 0.330 nan 8.250 nan 0.000 0.556 137 V N 0.729 120.664 119.914 0.034 0.000 3.147 137 V HA 0.336 4.456 4.120 0.001 0.000 0.306 137 V C -1.832 174.282 176.094 0.033 0.000 1.209 137 V CA -0.931 61.390 62.300 0.034 0.000 1.023 137 V CB 2.434 34.282 31.823 0.042 0.000 1.059 137 V HN 0.015 nan 8.190 nan 0.000 0.435 138 D N 4.198 124.616 120.400 0.029 0.000 2.336 138 D HA 0.493 5.133 4.640 0.001 0.000 0.249 138 D C -0.748 175.570 176.300 0.031 0.000 1.213 138 D CA 0.375 54.392 54.000 0.027 0.000 0.870 138 D CB 1.407 42.220 40.800 0.021 0.000 1.076 138 D HN 0.355 nan 8.370 nan 0.000 0.483 139 L N 2.671 123.914 121.223 0.034 0.000 2.661 139 L HA 0.212 4.553 4.340 0.001 0.000 0.263 139 L C -1.066 175.826 176.870 0.038 0.000 0.956 139 L CA -0.493 54.371 54.840 0.039 0.000 0.918 139 L CB 1.535 43.624 42.059 0.050 0.000 1.280 139 L HN 0.132 nan 8.230 nan 0.000 0.416 140 K N 4.281 124.698 120.400 0.029 0.000 2.235 140 K HA 0.862 5.183 4.320 0.001 0.000 0.266 140 K C -0.486 176.127 176.600 0.021 0.000 0.980 140 K CA -0.346 55.954 56.287 0.021 0.000 0.849 140 K CB 1.569 34.072 32.500 0.006 0.000 1.098 140 K HN 0.765 nan 8.250 nan 0.000 0.445 141 A N 3.551 126.390 122.820 0.031 0.000 2.407 141 A HA 0.108 4.428 4.320 0.001 0.000 0.248 141 A C 0.375 177.948 177.584 -0.019 0.000 1.082 141 A CA -0.275 51.788 52.037 0.042 0.000 0.785 141 A CB 0.278 19.327 19.000 0.081 0.000 1.020 141 A HN 0.968 nan 8.150 nan 0.000 0.489 142 D N -0.476 119.882 120.400 -0.070 0.000 2.249 142 D HA 0.030 4.671 4.640 0.001 0.000 0.205 142 D C -0.733 175.249 176.300 -0.531 0.000 0.962 142 D CA 1.628 55.432 54.000 -0.326 0.000 0.860 142 D CB 0.114 40.663 40.800 -0.417 0.000 0.955 142 D HN 0.607 nan 8.370 nan 0.000 0.505 143 Y N -0.205 120.144 120.300 0.082 0.000 2.421 143 Y HA 0.427 4.977 4.550 0.001 0.000 0.339 143 Y C -0.382 175.568 175.900 0.082 0.000 0.996 143 Y CA -0.944 57.205 58.100 0.081 0.000 1.046 143 Y CB 2.259 40.784 38.460 0.109 0.000 1.226 143 Y HN -0.402 nan 8.280 nan 0.000 0.445 144 V N 1.873 121.892 119.914 0.176 0.000 2.686 144 V HA 0.509 4.630 4.120 0.001 0.000 0.306 144 V C 0.478 176.572 176.094 -0.000 0.000 1.065 144 V CA -0.370 61.983 62.300 0.089 0.000 0.894 144 V CB 1.873 33.723 31.823 0.046 0.000 1.004 144 V HN 1.037 nan 8.190 nan 0.000 0.424 145 G N 3.265 112.031 108.800 -0.056 0.000 2.456 145 G HA2 0.120 4.080 3.960 0.001 0.000 0.213 145 G HA3 0.120 4.080 3.960 0.001 0.000 0.213 145 G C -0.057 174.489 174.900 -0.591 0.000 1.215 145 G CA 0.816 45.735 45.100 -0.301 0.000 0.805 145 G HN 0.431 nan 8.290 nan 0.000 0.537 146 F N -0.255 119.675 119.950 -0.034 0.000 2.581 146 F HA 0.456 4.983 4.527 0.001 0.000 0.311 146 F C -0.335 175.453 175.800 -0.020 0.000 1.113 146 F CA -0.811 57.173 58.000 -0.027 0.000 0.935 146 F CB 2.230 41.202 39.000 -0.047 0.000 1.232 146 F HN -0.233 nan 8.300 nan 0.000 0.445 147 T N 2.946 117.599 114.554 0.165 0.000 2.806 147 T HA 0.525 4.875 4.350 0.001 0.000 0.290 147 T C -0.709 174.049 174.700 0.097 0.000 0.966 147 T CA -0.415 61.746 62.100 0.102 0.000 1.060 147 T CB 1.525 70.435 68.868 0.069 0.000 0.927 147 T HN 0.461 nan 8.240 nan 0.000 0.485 148 V N 5.075 125.028 119.914 0.065 0.000 2.960 148 V HA 0.683 4.803 4.120 0.001 0.000 0.315 148 V C -2.344 173.773 176.094 0.037 0.000 1.087 148 V CA -2.464 59.857 62.300 0.034 0.000 0.982 148 V CB 2.124 33.945 31.823 -0.004 0.000 1.039 148 V HN 0.655 nan 8.190 nan 0.000 0.437 149 P HA 0.202 nan 4.420 nan 0.000 0.277 149 P C -0.723 176.618 177.300 0.068 0.000 1.276 149 P CA -0.194 62.941 63.100 0.058 0.000 0.788 149 P CB 0.224 31.952 31.700 0.047 0.000 1.114 150 H N 0.879 119.963 119.070 0.023 0.000 2.855 150 H HA 0.117 4.673 4.556 0.001 0.000 0.238 150 H C -0.244 175.107 175.328 0.038 0.000 1.847 150 H CA 0.036 56.102 56.048 0.031 0.000 1.368 150 H CB -0.497 29.283 29.762 0.029 0.000 1.758 150 H HN 0.423 nan 8.280 nan 0.000 0.546 151 E N 1.831 121.997 120.200 -0.056 0.000 2.340 151 E HA 0.147 4.498 4.350 0.001 0.000 0.273 151 E C -1.302 175.284 176.600 -0.024 0.000 0.891 151 E CA -1.130 55.267 56.400 -0.005 0.000 0.757 151 E CB 1.453 31.165 29.700 0.020 0.000 1.231 151 E HN 0.073 nan 8.360 nan 0.000 0.439 152 F N 3.155 123.032 119.950 -0.123 0.000 2.506 152 F HA 0.278 4.806 4.527 0.001 0.000 0.371 152 F C -0.322 175.430 175.800 -0.080 0.000 1.078 152 F CA -0.127 57.801 58.000 -0.121 0.000 1.195 152 F CB 0.756 39.656 39.000 -0.166 0.000 1.099 152 F HN 0.409 nan 8.300 nan 0.000 0.548 153 V N 5.578 125.063 119.914 -0.714 0.000 3.046 153 V HA 0.920 5.041 4.120 0.001 0.000 0.316 153 V C -0.819 174.918 176.094 -0.594 0.000 1.104 153 V CA -0.515 61.500 62.300 -0.475 0.000 1.006 153 V CB 1.233 32.896 31.823 -0.266 0.000 1.058 153 V HN 0.808 nan 8.190 nan 0.000 0.440 154 V N -1.436 118.292 119.914 -0.310 0.000 3.158 154 V HA 1.121 5.242 4.120 0.001 0.000 0.311 154 V C 0.276 176.312 176.094 -0.096 0.000 1.181 154 V CA -0.266 61.922 62.300 -0.187 0.000 1.054 154 V CB 0.953 32.700 31.823 -0.126 0.000 1.085 154 V HN 2.863 nan 8.190 nan 0.000 0.446 155 G N -0.381 108.403 108.800 -0.026 0.000 2.663 155 G HA2 0.238 4.199 3.960 0.001 0.000 0.686 155 G HA3 0.238 4.199 3.960 0.001 0.000 0.686 155 G C -0.592 174.346 174.900 0.063 0.000 1.246 155 G CA 0.253 45.332 45.100 -0.036 0.000 0.795 155 G HN 2.539 nan 8.290 nan 0.000 0.627 156 Y N -0.165 120.077 120.300 -0.096 0.000 3.168 156 Y HA -0.050 4.501 4.550 0.001 0.000 0.207 156 Y C 1.969 177.870 175.900 0.002 0.000 1.280 156 Y CA 3.300 61.377 58.100 -0.039 0.000 1.235 156 Y CB -1.041 37.398 38.460 -0.035 0.000 1.370 156 Y HN 2.814 nan 8.280 nan 0.000 0.537 157 G N -0.788 107.974 108.800 -0.063 0.000 2.313 157 G HA2 -0.272 3.689 3.960 0.001 0.000 0.215 157 G HA3 -0.272 3.689 3.960 0.001 0.000 0.215 157 G C 0.119 175.015 174.900 -0.006 0.000 1.023 157 G CA -0.195 44.866 45.100 -0.065 0.000 0.626 157 G HN 0.543 nan 8.290 nan 0.000 0.503 158 L N 2.891 124.117 121.223 0.005 0.000 2.380 158 L HA 0.506 4.847 4.340 0.001 0.000 0.273 158 L C 0.311 177.212 176.870 0.052 0.000 1.138 158 L CA -0.314 54.525 54.840 -0.002 0.000 0.832 158 L CB 0.817 42.832 42.059 -0.073 0.000 1.124 158 L HN 0.514 nan 8.230 nan 0.000 0.454 159 D N 1.893 122.353 120.400 0.100 0.000 2.374 159 D HA 0.227 4.867 4.640 0.001 0.000 0.239 159 D C -1.394 175.132 176.300 0.377 0.000 0.991 159 D CA -0.487 53.639 54.000 0.211 0.000 0.960 159 D CB 2.272 43.156 40.800 0.140 0.000 1.284 159 D HN 0.356 nan 8.370 nan 0.000 0.512 160 Y N 0.870 121.399 120.300 0.382 0.000 2.327 160 Y HA 0.219 4.770 4.550 0.001 0.000 0.325 160 Y C -0.407 175.676 175.900 0.305 0.000 0.999 160 Y CA -0.894 57.466 58.100 0.434 0.000 1.195 160 Y CB 0.827 39.599 38.460 0.519 0.000 1.132 160 Y HN 0.364 nan 8.280 nan 0.000 0.455 161 K N 5.680 125.834 120.400 -0.410 0.000 3.148 161 K HA -0.257 4.063 4.320 0.001 0.000 0.267 161 K C 0.055 176.588 176.600 -0.110 0.000 0.996 161 K CA 1.305 57.393 56.287 -0.331 0.000 0.737 161 K CB -1.229 30.980 32.500 -0.484 0.000 1.308 161 K HN 1.006 nan 8.250 nan 0.000 0.470 162 E N -2.703 117.476 120.200 -0.035 0.000 3.916 162 E HA -0.245 4.106 4.350 0.001 0.000 0.331 162 E C 0.152 176.739 176.600 -0.023 0.000 0.729 162 E CA 1.501 57.889 56.400 -0.019 0.000 1.222 162 E CB -0.860 28.814 29.700 -0.043 0.000 1.633 162 E HN 0.784 nan 8.360 nan 0.000 0.437 163 Q N -1.358 118.430 119.800 -0.021 0.000 2.193 163 Q HA 0.453 4.794 4.340 0.001 0.000 0.246 163 Q C 0.091 176.085 176.000 -0.011 0.000 0.959 163 Q CA -0.431 55.273 55.803 -0.165 0.000 0.904 163 Q CB 0.716 29.176 28.738 -0.463 0.000 1.238 163 Q HN 0.149 nan 8.270 nan 0.000 0.469 164 Y N -1.980 118.355 120.300 0.058 0.000 4.936 164 Y HA -0.322 4.228 4.550 0.001 0.000 0.260 164 Y C 1.291 177.182 175.900 -0.015 0.000 0.928 164 Y CA 0.850 58.966 58.100 0.027 0.000 1.869 164 Y CB -1.373 37.125 38.460 0.062 0.000 1.344 164 Y HN 0.627 nan 8.280 nan 0.000 0.521 165 R N 1.170 121.724 120.500 0.091 0.000 2.127 165 R HA -0.137 4.203 4.340 0.001 0.000 0.238 165 R C 1.640 177.944 176.300 0.007 0.000 1.134 165 R CA 1.533 57.656 56.100 0.038 0.000 0.975 165 R CB -0.378 29.926 30.300 0.007 0.000 0.865 165 R HN 0.686 nan 8.270 nan 0.000 0.447 166 N N 1.155 119.855 118.700 0.000 0.000 2.521 166 N HA -0.063 4.677 4.740 0.001 0.000 0.188 166 N C 0.394 175.893 175.510 -0.018 0.000 1.146 166 N CA 0.304 53.349 53.050 -0.009 0.000 0.893 166 N CB -0.129 38.349 38.487 -0.015 0.000 0.975 166 N HN 0.152 nan 8.380 nan 0.000 0.451 167 L N 1.677 122.863 121.223 -0.061 0.000 2.485 167 L HA 0.111 4.452 4.340 0.001 0.000 0.275 167 L C -1.094 175.674 176.870 -0.171 0.000 1.207 167 L CA -1.105 53.593 54.840 -0.236 0.000 0.855 167 L CB 0.517 42.269 42.059 -0.512 0.000 1.114 167 L HN -0.030 nan 8.230 nan 0.000 0.485 168 P HA 0.010 nan 4.420 nan 0.000 0.253 168 P C -1.034 176.266 177.300 0.001 0.000 1.260 168 P CA 0.573 63.694 63.100 0.035 0.000 0.800 168 P CB -0.030 31.726 31.700 0.094 0.000 1.162 169 Y N -3.724 116.575 120.300 -0.002 0.000 2.677 169 Y HA 0.651 5.201 4.550 0.001 0.000 0.334 169 Y C -1.001 174.863 175.900 -0.059 0.000 1.154 169 Y CA -1.992 56.049 58.100 -0.098 0.000 1.070 169 Y CB 0.499 38.905 38.460 -0.089 0.000 1.294 169 Y HN -0.431 nan 8.280 nan 0.000 0.475 170 V N 1.884 121.873 119.914 0.124 0.000 2.370 170 V HA 0.813 4.934 4.120 0.001 0.000 0.283 170 V C 0.253 176.429 176.094 0.137 0.000 1.023 170 V CA 0.208 62.530 62.300 0.037 0.000 0.857 170 V CB 0.662 32.432 31.823 -0.089 0.000 0.985 170 V HN 1.127 nan 8.190 nan 0.000 0.443 171 G N 3.302 112.173 108.800 0.119 0.000 2.818 171 G HA2 0.705 4.666 3.960 0.001 0.000 0.286 171 G HA3 0.705 4.666 3.960 0.001 0.000 0.286 171 G C -1.529 173.359 174.900 -0.021 0.000 1.364 171 G CA -0.630 44.529 45.100 0.099 0.000 0.938 171 G HN 0.490 nan 8.290 nan 0.000 0.490 172 V N 0.685 120.586 119.914 -0.022 0.000 2.495 172 V HA 0.393 4.514 4.120 0.001 0.000 0.298 172 V C 0.204 176.284 176.094 -0.023 0.000 1.031 172 V CA -0.606 61.679 62.300 -0.025 0.000 0.871 172 V CB 1.411 33.230 31.823 -0.007 0.000 0.988 172 V HN 0.584 nan 8.190 nan 0.000 0.432 173 L N 4.058 125.276 121.223 -0.009 0.000 2.439 173 L HA 0.288 4.629 4.340 0.001 0.000 0.269 173 L C 0.719 177.551 176.870 -0.063 0.000 1.179 173 L CA -0.197 54.611 54.840 -0.054 0.000 0.828 173 L CB 0.405 42.453 42.059 -0.019 0.000 1.106 173 L HN 0.586 nan 8.230 nan 0.000 0.467 174 K N 3.418 123.730 120.400 -0.147 0.000 2.382 174 K HA 0.056 4.377 4.320 0.001 0.000 0.275 174 K C -1.570 174.769 176.600 -0.435 0.000 1.009 174 K CA -1.260 54.913 56.287 -0.190 0.000 0.970 174 K CB 0.447 32.860 32.500 -0.145 0.000 0.934 174 K HN 0.301 nan 8.250 nan 0.000 0.479 175 P HA -0.220 nan 4.420 nan 0.000 0.216 175 P C 0.993 177.875 177.300 -0.697 0.000 1.150 175 P CA 1.345 64.035 63.100 -0.683 0.000 0.837 175 P CB 0.102 31.664 31.700 -0.230 0.000 0.786 176 S N -1.562 113.914 115.700 -0.374 0.000 2.469 176 S HA -0.081 4.389 4.470 0.001 0.000 0.238 176 S C 1.858 176.315 174.600 -0.239 0.000 0.998 176 S CA 0.951 59.006 58.200 -0.241 0.000 0.957 176 S CB -1.553 61.565 63.200 -0.137 0.000 0.764 176 S HN -0.024 nan 8.310 nan 0.000 0.514 177 V N 0.834 120.540 119.914 -0.347 0.000 2.535 177 V HA 0.029 4.149 4.120 0.001 0.000 0.246 177 V C 0.962 176.977 176.094 -0.131 0.000 1.045 177 V CA 0.668 62.852 62.300 -0.192 0.000 1.058 177 V CB -0.898 30.831 31.823 -0.158 0.000 0.689 177 V HN 0.784 nan 8.190 nan 0.000 0.461 178 Y N 0.269 120.480 120.300 -0.148 0.000 2.627 178 Y HA 0.621 5.171 4.550 0.001 0.000 0.347 178 Y C 0.330 176.234 175.900 0.007 0.000 1.099 178 Y CA -0.382 57.602 58.100 -0.192 0.000 1.408 178 Y CB 0.148 38.304 38.460 -0.507 0.000 1.247 178 Y HN -0.031 nan 8.280 nan 0.000 0.506 179 S N 4.347 120.197 115.700 0.250 0.000 2.422 179 S HA 0.371 4.841 4.470 0.001 0.000 0.308 179 S C -0.374 174.363 174.600 0.229 0.000 1.097 179 S CA -0.718 57.594 58.200 0.187 0.000 1.099 179 S CB -0.072 63.202 63.200 0.123 0.000 0.976 179 S HN 0.717 nan 8.310 nan 0.000 0.471 180 N N 0.000 118.804 118.700 0.174 0.000 1.763 180 N HA 0.000 4.740 4.740 0.001 0.000 0.220 180 N CA 0.000 53.127 53.050 0.128 0.000 0.885 180 N CB 0.000 38.540 38.487 0.089 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667