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 3bj1_1_B DATA FIRST_RESID 1 DATA SEQUENCE VVWTDFERAT IADIFSKLDY EAVGGATLAR CLIVYPWTQR YFGNFGNLXN DATA SEQUENCE AAAIMGNPMI AKHGTTILHG LDRAVKNMDN IKATYAELSV LHSEKLHVDP DATA SEQUENCE DNFKLLSDCL TIVVAAQLGK AFSGEVQAAF QKFLSVVVSA LGKQYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.799 176.094 -0.491 0.000 1.182 1 V CA 0.000 62.017 62.300 -0.472 0.000 1.235 1 V CB 0.000 31.386 31.823 -0.728 0.000 1.184 2 V N 6.516 126.173 119.914 -0.429 0.000 2.328 2 V HA 0.506 4.625 4.120 -0.002 0.000 0.278 2 V C -0.377 175.571 176.094 -0.243 0.000 1.021 2 V CA -0.505 61.643 62.300 -0.253 0.000 0.838 2 V CB 1.228 32.984 31.823 -0.111 0.000 0.999 2 V HN 0.835 nan 8.190 nan 0.000 0.447 3 W N 2.899 124.216 121.300 0.029 0.000 2.315 3 W HA 0.534 5.193 4.660 -0.001 0.000 0.316 3 W C 1.116 177.664 176.519 0.047 0.000 1.211 3 W CA -0.475 56.896 57.345 0.042 0.000 1.201 3 W CB 1.072 30.555 29.460 0.037 0.000 1.184 3 W HN 0.659 nan 8.180 nan 0.000 0.544 4 T N -1.347 113.398 114.554 0.319 0.000 2.849 4 T HA 0.078 4.427 4.350 -0.002 0.000 0.284 4 T C 0.770 175.602 174.700 0.220 0.000 1.004 4 T CA -0.437 61.801 62.100 0.230 0.000 1.021 4 T CB 1.176 70.175 68.868 0.219 0.000 1.013 4 T HN 0.385 nan 8.240 nan 0.000 0.527 5 D N -0.044 120.457 120.400 0.167 0.000 2.104 5 D HA -0.071 4.568 4.640 -0.002 0.000 0.194 5 D C 1.449 177.823 176.300 0.123 0.000 0.994 5 D CA 1.022 55.095 54.000 0.122 0.000 0.830 5 D CB -0.494 40.367 40.800 0.102 0.000 0.959 5 D HN 0.654 nan 8.370 nan 0.000 0.452 6 F N 1.714 121.696 119.950 0.054 0.000 2.091 6 F HA -0.237 4.289 4.527 -0.002 0.000 0.299 6 F C 2.165 177.999 175.800 0.057 0.000 1.103 6 F CA 1.713 59.741 58.000 0.046 0.000 1.228 6 F CB -0.005 39.022 39.000 0.045 0.000 0.984 6 F HN -0.053 nan 8.300 nan 0.000 0.477 7 E N -0.035 120.228 120.200 0.104 0.000 2.031 7 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 7 E C 2.282 178.810 176.600 -0.121 0.000 0.994 7 E CA 1.571 58.009 56.400 0.063 0.000 0.800 7 E CB -0.181 29.747 29.700 0.379 0.000 0.752 7 E HN 0.460 nan 8.360 nan 0.000 0.447 8 R N 0.514 120.950 120.500 -0.106 0.000 2.083 8 R HA -0.131 4.208 4.340 -0.002 0.000 0.237 8 R C 2.408 178.576 176.300 -0.220 0.000 1.137 8 R CA 1.255 57.215 56.100 -0.233 0.000 0.951 8 R CB -0.414 29.790 30.300 -0.159 0.000 0.851 8 R HN 0.117 nan 8.270 nan 0.000 0.434 9 A N 0.551 123.258 122.820 -0.188 0.000 1.902 9 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 9 A C 2.205 179.643 177.584 -0.243 0.000 1.181 9 A CA 1.931 53.857 52.037 -0.185 0.000 0.623 9 A CB -0.814 18.098 19.000 -0.148 0.000 0.818 9 A HN 0.290 nan 8.150 nan 0.000 0.443 10 T N 0.359 114.678 114.554 -0.390 0.000 2.777 10 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 10 T C 1.790 176.383 174.700 -0.177 0.000 1.040 10 T CA 1.387 63.258 62.100 -0.381 0.000 1.141 10 T CB -0.253 68.218 68.868 -0.663 0.000 0.868 10 T HN 0.277 nan 8.240 nan 0.000 0.444 11 I N 1.844 122.306 120.570 -0.178 0.000 2.163 11 I HA -0.056 4.113 4.170 -0.002 0.000 0.240 11 I C 2.933 179.015 176.117 -0.058 0.000 1.081 11 I CA 0.950 62.171 61.300 -0.132 0.000 1.353 11 I CB -1.755 35.982 38.000 -0.438 0.000 1.054 11 I HN 0.170 nan 8.210 nan 0.000 0.407 12 A N 0.319 123.048 122.820 -0.151 0.000 1.908 12 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 12 A C 2.146 179.729 177.584 -0.002 0.000 1.181 12 A CA 2.105 54.096 52.037 -0.077 0.000 0.627 12 A CB -0.741 18.190 19.000 -0.114 0.000 0.818 12 A HN 0.380 nan 8.150 nan 0.000 0.445 13 D N -0.066 120.306 120.400 -0.047 0.000 2.092 13 D HA -0.139 4.500 4.640 -0.002 0.000 0.193 13 D C 1.895 178.181 176.300 -0.024 0.000 0.994 13 D CA 1.404 55.378 54.000 -0.043 0.000 0.828 13 D CB -0.259 40.493 40.800 -0.081 0.000 0.963 13 D HN 0.509 nan 8.370 nan 0.000 0.450 14 I N -0.165 120.388 120.570 -0.029 0.000 2.127 14 I HA -0.297 3.872 4.170 -0.002 0.000 0.241 14 I C 2.241 178.289 176.117 -0.116 0.000 1.075 14 I CA 0.953 62.186 61.300 -0.111 0.000 1.334 14 I CB -0.304 37.581 38.000 -0.191 0.000 1.040 14 I HN -0.060 nan 8.210 nan 0.000 0.405 15 F N 0.881 120.817 119.950 -0.022 0.000 2.293 15 F HA -0.191 4.335 4.527 -0.002 0.000 0.300 15 F C 2.878 178.730 175.800 0.086 0.000 1.086 15 F CA 1.482 59.533 58.000 0.085 0.000 1.375 15 F CB -0.566 38.481 39.000 0.078 0.000 1.045 15 F HN 0.132 nan 8.300 nan 0.000 0.516 16 S N -0.465 115.326 115.700 0.151 0.000 2.474 16 S HA -0.137 4.331 4.470 -0.002 0.000 0.235 16 S C 1.611 176.203 174.600 -0.014 0.000 0.997 16 S CA 0.826 59.050 58.200 0.040 0.000 0.949 16 S CB -0.369 62.837 63.200 0.009 0.000 0.766 16 S HN 0.375 nan 8.310 nan 0.000 0.517 17 K N 0.241 120.627 120.400 -0.023 0.000 2.367 17 K HA 0.383 4.702 4.320 -0.002 0.000 0.194 17 K C -0.320 176.241 176.600 -0.065 0.000 1.027 17 K CA -0.025 56.228 56.287 -0.056 0.000 1.075 17 K CB 0.238 32.694 32.500 -0.074 0.000 0.845 17 K HN 0.380 nan 8.250 nan 0.000 0.529 18 L N 1.712 122.915 121.223 -0.033 0.000 2.275 18 L HA 0.209 4.548 4.340 -0.002 0.000 0.288 18 L C -0.142 176.753 176.870 0.040 0.000 1.046 18 L CA -0.790 54.050 54.840 -0.001 0.000 0.805 18 L CB 0.948 43.003 42.059 -0.007 0.000 1.193 18 L HN 0.056 nan 8.230 nan 0.000 0.426 19 D N 2.455 122.860 120.400 0.008 0.000 2.338 19 D HA -0.038 4.601 4.640 -0.002 0.000 0.255 19 D C 0.521 176.898 176.300 0.127 0.000 1.237 19 D CA -0.083 53.914 54.000 -0.005 0.000 0.883 19 D CB 0.821 41.612 40.800 -0.015 0.000 1.087 19 D HN 0.341 nan 8.370 nan 0.000 0.485 20 Y N 2.729 122.992 120.300 -0.062 0.000 2.224 20 Y HA -0.144 4.405 4.550 -0.002 0.000 0.289 20 Y C 2.284 178.152 175.900 -0.053 0.000 1.146 20 Y CA 0.801 58.843 58.100 -0.097 0.000 1.182 20 Y CB -0.525 37.771 38.460 -0.273 0.000 0.983 20 Y HN 0.585 nan 8.280 nan 0.000 0.524 21 E N 0.005 120.292 120.200 0.145 0.000 2.028 21 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 21 E C 2.402 179.038 176.600 0.061 0.000 0.988 21 E CA 1.197 57.657 56.400 0.100 0.000 0.799 21 E CB -0.137 29.616 29.700 0.088 0.000 0.755 21 E HN 0.279 nan 8.360 nan 0.000 0.447 22 A N 0.545 123.391 122.820 0.044 0.000 1.858 22 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 22 A C 2.458 180.048 177.584 0.009 0.000 1.190 22 A CA 1.756 53.804 52.037 0.018 0.000 0.617 22 A CB -0.900 18.102 19.000 0.003 0.000 0.827 22 A HN 0.242 nan 8.150 nan 0.000 0.443 23 V N -0.078 119.844 119.914 0.013 0.000 2.307 23 V HA -0.155 3.964 4.120 -0.002 0.000 0.245 23 V C 2.841 178.931 176.094 -0.006 0.000 1.045 23 V CA 1.986 64.279 62.300 -0.011 0.000 1.024 23 V CB -1.515 30.293 31.823 -0.025 0.000 0.651 23 V HN 0.632 nan 8.190 nan 0.000 0.449 24 G N 0.025 108.830 108.800 0.009 0.000 2.446 24 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.217 24 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.217 24 G C 1.635 176.537 174.900 0.002 0.000 1.168 24 G CA 1.012 46.111 45.100 -0.002 0.000 0.771 24 G HN 0.583 nan 8.290 nan 0.000 0.551 25 G N 1.100 109.908 108.800 0.013 0.000 2.421 25 G HA2 0.033 3.992 3.960 -0.002 0.000 0.216 25 G HA3 0.033 3.992 3.960 -0.002 0.000 0.216 25 G C 2.087 176.984 174.900 -0.005 0.000 1.171 25 G CA 1.630 46.737 45.100 0.012 0.000 0.775 25 G HN 0.665 nan 8.290 nan 0.000 0.543 26 A N 0.062 122.877 122.820 -0.008 0.000 1.902 26 A HA -0.017 4.302 4.320 -0.002 0.000 0.217 26 A C 2.528 180.100 177.584 -0.019 0.000 1.181 26 A CA 2.494 54.519 52.037 -0.019 0.000 0.623 26 A CB -0.923 18.061 19.000 -0.025 0.000 0.818 26 A HN 0.309 nan 8.150 nan 0.000 0.443 27 T N -0.144 114.403 114.554 -0.012 0.000 2.737 27 T HA -0.097 4.251 4.350 -0.002 0.000 0.265 27 T C 1.849 176.550 174.700 0.002 0.000 1.038 27 T CA 1.488 63.589 62.100 0.002 0.000 1.144 27 T CB -0.327 68.551 68.868 0.017 0.000 0.866 27 T HN 0.294 nan 8.240 nan 0.000 0.434 28 L N 1.487 122.702 121.223 -0.012 0.000 2.027 28 L HA 0.137 4.476 4.340 -0.002 0.000 0.206 28 L C 2.617 179.446 176.870 -0.069 0.000 1.074 28 L CA 1.856 56.671 54.840 -0.041 0.000 0.745 28 L CB -1.156 40.862 42.059 -0.068 0.000 0.898 28 L HN 0.218 nan 8.230 nan 0.000 0.433 29 A N -0.459 122.327 122.820 -0.057 0.000 1.908 29 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 29 A C 2.446 179.994 177.584 -0.059 0.000 1.181 29 A CA 1.961 53.962 52.037 -0.059 0.000 0.627 29 A CB -0.638 18.338 19.000 -0.040 0.000 0.818 29 A HN 0.457 nan 8.150 nan 0.000 0.445 30 R N -0.310 120.163 120.500 -0.046 0.000 2.083 30 R HA -0.158 4.181 4.340 -0.002 0.000 0.237 30 R C 2.275 178.539 176.300 -0.060 0.000 1.137 30 R CA 1.956 58.023 56.100 -0.054 0.000 0.951 30 R CB -1.559 28.722 30.300 -0.031 0.000 0.851 30 R HN 0.583 nan 8.270 nan 0.000 0.434 31 C N -0.134 119.163 119.300 -0.005 0.000 2.413 31 C HA -0.042 4.417 4.460 -0.002 0.000 0.276 31 C C 2.438 177.407 174.990 -0.035 0.000 1.236 31 C CA 0.949 60.000 59.018 0.055 0.000 1.735 31 C CB -1.145 26.650 27.740 0.092 0.000 2.031 31 C HN 0.598 nan 8.230 nan 0.000 0.474 32 L N -0.015 121.166 121.223 -0.069 0.000 2.291 32 L HA -0.016 4.323 4.340 -0.002 0.000 0.214 32 L C 2.253 179.050 176.870 -0.120 0.000 1.120 32 L CA 1.100 55.885 54.840 -0.092 0.000 0.799 32 L CB -0.391 41.612 42.059 -0.093 0.000 0.925 32 L HN 0.374 nan 8.230 nan 0.000 0.446 33 I N -1.555 118.939 120.570 -0.127 0.000 2.494 33 I HA -0.133 4.036 4.170 -0.002 0.000 0.250 33 I C 2.181 178.168 176.117 -0.217 0.000 1.112 33 I CA 0.475 61.694 61.300 -0.136 0.000 1.438 33 I CB 0.107 38.045 38.000 -0.103 0.000 1.111 33 I HN -0.070 nan 8.210 nan 0.000 0.431 34 V N -0.438 119.281 119.914 -0.324 0.000 2.591 34 V HA -0.159 3.959 4.120 -0.002 0.000 0.249 34 V C 0.161 175.745 176.094 -0.849 0.000 1.053 34 V CA 1.234 63.188 62.300 -0.577 0.000 1.068 34 V CB -0.511 30.863 31.823 -0.748 0.000 0.689 34 V HN 0.309 nan 8.190 nan 0.000 0.462 35 Y N -0.148 119.890 120.300 -0.436 0.000 2.747 35 Y HA 0.403 4.952 4.550 -0.002 0.000 0.362 35 Y C -1.929 173.298 175.900 -1.122 0.000 1.026 35 Y CA -3.082 54.382 58.100 -1.061 0.000 1.135 35 Y CB 0.350 38.252 38.460 -0.929 0.000 1.175 35 Y HN 0.195 nan 8.280 nan 0.000 0.643 36 P HA -0.143 nan 4.420 nan 0.000 0.225 36 P C 1.139 178.390 177.300 -0.081 0.000 1.148 36 P CA 1.241 64.212 63.100 -0.215 0.000 0.779 36 P CB -0.099 31.579 31.700 -0.037 0.000 0.780 37 W N -1.307 120.052 121.300 0.099 0.000 2.465 37 W HA 0.015 4.675 4.660 -0.001 0.000 0.268 37 W C 1.565 178.128 176.519 0.072 0.000 1.242 37 W CA 0.831 58.209 57.345 0.056 0.000 1.248 37 W CB -2.408 27.080 29.460 0.046 0.000 1.118 37 W HN -0.229 nan 8.180 nan 0.000 0.587 38 T N 1.403 115.884 114.554 -0.121 0.000 2.946 38 T HA -0.246 4.103 4.350 -0.002 0.000 0.271 38 T C 1.666 176.519 174.700 0.256 0.000 1.104 38 T CA 2.034 64.221 62.100 0.146 0.000 1.114 38 T CB -0.278 68.577 68.868 -0.023 0.000 0.867 38 T HN 0.404 nan 8.240 nan 0.000 0.513 39 Q N 0.158 120.038 119.800 0.134 0.000 2.226 39 Q HA -0.062 4.277 4.340 -0.002 0.000 0.204 39 Q C 2.449 178.512 176.000 0.106 0.000 0.975 39 Q CA 0.947 56.844 55.803 0.157 0.000 0.866 39 Q CB -0.140 28.642 28.738 0.073 0.000 0.915 39 Q HN 0.369 nan 8.270 nan 0.000 0.440 40 R N 0.059 120.544 120.500 -0.026 0.000 2.127 40 R HA -0.173 4.166 4.340 -0.002 0.000 0.238 40 R C 1.231 177.364 176.300 -0.278 0.000 1.134 40 R CA 1.247 57.240 56.100 -0.178 0.000 0.975 40 R CB -0.020 30.108 30.300 -0.286 0.000 0.865 40 R HN 0.345 nan 8.270 nan 0.000 0.447 41 Y N -1.236 118.966 120.300 -0.163 0.000 2.571 41 Y HA -0.065 4.484 4.550 -0.002 0.000 0.294 41 Y C 0.674 176.124 175.900 -0.750 0.000 1.141 41 Y CA 0.598 58.428 58.100 -0.450 0.000 1.308 41 Y CB 0.161 38.269 38.460 -0.587 0.000 1.002 41 Y HN -0.019 nan 8.280 nan 0.000 0.551 42 F N -1.451 118.415 119.950 -0.141 0.000 2.850 42 F HA 0.389 4.916 4.527 -0.001 0.000 0.306 42 F C 1.780 177.533 175.800 -0.079 0.000 1.162 42 F CA -0.602 57.168 58.000 -0.383 0.000 1.327 42 F CB -0.096 38.452 39.000 -0.755 0.000 0.953 42 F HN -0.084 nan 8.300 nan 0.000 0.507 43 G N 0.121 108.974 108.800 0.089 0.000 2.527 43 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.219 43 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.219 43 G C 0.856 175.858 174.900 0.170 0.000 1.117 43 G CA 0.511 45.675 45.100 0.106 0.000 0.759 43 G HN 0.417 nan 8.290 nan 0.000 0.556 44 N N -0.571 118.299 118.700 0.284 0.000 2.380 44 N HA 0.302 5.040 4.740 -0.002 0.000 0.255 44 N C -0.280 175.455 175.510 0.375 0.000 1.158 44 N CA -0.336 52.879 53.050 0.275 0.000 0.878 44 N CB 0.375 38.980 38.487 0.198 0.000 1.138 44 N HN 0.142 nan 8.380 nan 0.000 0.509 45 F N 0.235 120.229 119.950 0.074 0.000 2.746 45 F HA 0.390 4.916 4.527 -0.002 0.000 0.320 45 F C 1.543 177.366 175.800 0.039 0.000 1.097 45 F CA -0.180 57.858 58.000 0.063 0.000 1.195 45 F CB 0.376 39.426 39.000 0.084 0.000 1.056 45 F HN 0.086 nan 8.300 nan 0.000 0.562 46 G N 0.864 109.772 108.800 0.181 0.000 2.484 46 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.225 46 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.225 46 G C -0.303 174.652 174.900 0.091 0.000 1.250 46 G CA -0.604 44.556 45.100 0.101 0.000 0.926 46 G HN 0.189 nan 8.290 nan 0.000 0.581 47 N N 1.375 120.113 118.700 0.063 0.000 2.429 47 N HA 0.353 5.092 4.740 -0.002 0.000 0.271 47 N C 0.332 175.871 175.510 0.048 0.000 1.272 47 N CA 0.542 53.620 53.050 0.048 0.000 0.921 47 N CB -0.546 37.961 38.487 0.033 0.000 1.128 47 N HN 0.582 nan 8.380 nan 0.000 0.481 51 A N 2.919 125.731 122.820 -0.013 0.000 1.898 51 A HA 0.066 4.385 4.320 -0.002 0.000 0.216 51 A C 2.074 179.648 177.584 -0.015 0.000 1.181 51 A CA 2.173 54.198 52.037 -0.020 0.000 0.620 51 A CB -0.645 18.339 19.000 -0.026 0.000 0.819 51 A HN 0.794 nan 8.150 nan 0.000 0.442 52 A N -0.085 122.729 122.820 -0.010 0.000 1.933 52 A HA 0.150 4.469 4.320 -0.002 0.000 0.218 52 A C 2.484 180.066 177.584 -0.002 0.000 1.175 52 A CA 2.064 54.097 52.037 -0.007 0.000 0.628 52 A CB -0.968 18.029 19.000 -0.004 0.000 0.814 52 A HN 1.042 nan 8.150 nan 0.000 0.444 53 A N 0.107 122.927 122.820 0.001 0.000 1.902 53 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 53 A C 2.113 179.702 177.584 0.008 0.000 1.181 53 A CA 1.544 53.585 52.037 0.007 0.000 0.623 53 A CB -0.591 18.416 19.000 0.011 0.000 0.818 53 A HN 0.513 nan 8.150 nan 0.000 0.443 54 I N -0.533 120.037 120.570 0.000 0.000 2.252 54 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 54 I C 2.423 178.535 176.117 -0.009 0.000 1.102 54 I CA 1.153 62.449 61.300 -0.007 0.000 1.385 54 I CB -0.474 37.512 38.000 -0.025 0.000 1.064 54 I HN 0.281 nan 8.210 nan 0.000 0.414 55 M N 0.346 119.939 119.600 -0.011 0.000 2.202 55 M HA -0.092 4.387 4.480 -0.002 0.000 0.262 55 M C 2.095 178.395 176.300 -0.001 0.000 1.063 55 M CA 1.602 56.896 55.300 -0.009 0.000 1.097 55 M CB -1.533 31.060 32.600 -0.011 0.000 1.382 55 M HN 0.313 nan 8.290 nan 0.000 0.413 56 G N -0.336 108.466 108.800 0.004 0.000 3.126 56 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.224 56 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.224 56 G C 0.530 175.439 174.900 0.015 0.000 1.142 56 G CA -0.284 44.821 45.100 0.008 0.000 0.759 56 G HN 0.362 nan 8.290 nan 0.000 0.550 57 N N 1.600 120.313 118.700 0.022 0.000 2.431 57 N HA 0.114 4.853 4.740 -0.002 0.000 0.265 57 N C -1.177 174.357 175.510 0.041 0.000 1.184 57 N CA -1.458 51.613 53.050 0.036 0.000 0.943 57 N CB 2.204 40.721 38.487 0.052 0.000 1.080 57 N HN -0.030 nan 8.380 nan 0.000 0.477 58 P HA -0.100 nan 4.420 nan 0.000 0.219 58 P C 1.468 178.790 177.300 0.038 0.000 1.150 58 P CA 1.065 64.182 63.100 0.028 0.000 0.814 58 P CB 0.262 31.969 31.700 0.012 0.000 0.787 59 M N -1.158 118.464 119.600 0.036 0.000 2.229 59 M HA -0.055 4.424 4.480 -0.002 0.000 0.264 59 M C 2.297 178.733 176.300 0.228 0.000 1.063 59 M CA 1.403 56.718 55.300 0.025 0.000 1.114 59 M CB -0.977 31.543 32.600 -0.132 0.000 1.387 59 M HN -0.047 nan 8.290 nan 0.000 0.420 60 I N 0.407 121.105 120.570 0.214 0.000 2.286 60 I HA -0.163 4.006 4.170 -0.002 0.000 0.245 60 I C 2.780 178.964 176.117 0.112 0.000 1.104 60 I CA 0.838 62.231 61.300 0.156 0.000 1.397 60 I CB -0.538 37.483 38.000 0.034 0.000 1.072 60 I HN 0.195 nan 8.210 nan 0.000 0.417 61 A N 0.974 123.844 122.820 0.083 0.000 1.883 61 A HA -0.278 4.041 4.320 -0.002 0.000 0.217 61 A C 2.428 180.067 177.584 0.093 0.000 1.186 61 A CA 1.963 54.040 52.037 0.067 0.000 0.624 61 A CB -0.575 18.454 19.000 0.048 0.000 0.822 61 A HN 0.323 nan 8.150 nan 0.000 0.444 62 K N -1.291 119.177 120.400 0.114 0.000 2.057 62 K HA -0.254 4.065 4.320 -0.002 0.000 0.207 62 K C 2.015 178.727 176.600 0.187 0.000 1.049 62 K CA 2.029 58.394 56.287 0.130 0.000 0.931 62 K CB -0.357 32.204 32.500 0.103 0.000 0.714 62 K HN 0.641 nan 8.250 nan 0.000 0.440 63 H N -0.373 118.800 119.070 0.171 0.000 2.428 63 H HA 0.055 4.610 4.556 -0.002 0.000 0.296 63 H C 1.822 177.230 175.328 0.133 0.000 1.062 63 H CA 1.759 57.937 56.048 0.218 0.000 1.350 63 H CB -0.358 29.627 29.762 0.373 0.000 1.403 63 H HN 0.369 nan 8.280 nan 0.000 0.533 64 G N -0.892 107.929 108.800 0.035 0.000 2.440 64 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.218 64 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.218 64 G C 1.720 176.607 174.900 -0.022 0.000 1.154 64 G CA 1.388 46.473 45.100 -0.026 0.000 0.767 64 G HN 0.461 nan 8.290 nan 0.000 0.552 65 T N 1.032 115.612 114.554 0.043 0.000 2.708 65 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 65 T C 2.618 177.405 174.700 0.145 0.000 1.037 65 T CA 1.781 63.948 62.100 0.111 0.000 1.146 65 T CB -0.681 68.295 68.868 0.179 0.000 0.865 65 T HN 0.294 nan 8.240 nan 0.000 0.435 66 T N 2.329 116.936 114.554 0.089 0.000 2.699 66 T HA -0.081 4.268 4.350 -0.002 0.000 0.268 66 T C 1.951 176.638 174.700 -0.021 0.000 1.036 66 T CA 1.153 63.287 62.100 0.057 0.000 1.147 66 T CB -0.531 68.341 68.868 0.007 0.000 0.862 66 T HN 0.348 nan 8.240 nan 0.000 0.446 67 I N 0.526 121.009 120.570 -0.144 0.000 2.179 67 I HA -0.131 4.038 4.170 -0.002 0.000 0.242 67 I C 2.328 178.408 176.117 -0.061 0.000 1.088 67 I CA 0.938 62.178 61.300 -0.100 0.000 1.357 67 I CB -0.353 37.591 38.000 -0.093 0.000 1.051 67 I HN 0.196 nan 8.210 nan 0.000 0.409 68 L N -0.023 121.132 121.223 -0.114 0.000 2.083 68 L HA -0.237 4.102 4.340 -0.002 0.000 0.209 68 L C 2.504 179.114 176.870 -0.433 0.000 1.083 68 L CA 2.100 56.760 54.840 -0.300 0.000 0.752 68 L CB -1.408 40.394 42.059 -0.428 0.000 0.899 68 L HN 0.360 nan 8.230 nan 0.000 0.433 69 H N -1.054 117.950 119.070 -0.111 0.000 2.423 69 H HA -0.071 4.484 4.556 -0.002 0.000 0.297 69 H C 2.208 177.527 175.328 -0.014 0.000 1.075 69 H CA 1.131 57.179 56.048 0.000 0.000 1.342 69 H CB -0.075 29.739 29.762 0.087 0.000 1.395 69 H HN 0.346 nan 8.280 nan 0.000 0.530 70 G N 0.346 109.188 108.800 0.069 0.000 2.418 70 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.217 70 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.217 70 G C 1.577 176.533 174.900 0.094 0.000 1.158 70 G CA 0.677 45.788 45.100 0.018 0.000 0.771 70 G HN 0.268 nan 8.290 nan 0.000 0.545 71 L N 0.314 121.576 121.223 0.065 0.000 2.083 71 L HA -0.085 4.254 4.340 -0.002 0.000 0.209 71 L C 2.518 179.333 176.870 -0.092 0.000 1.083 71 L CA 1.475 56.373 54.840 0.097 0.000 0.752 71 L CB -0.443 41.726 42.059 0.183 0.000 0.899 71 L HN 0.224 nan 8.230 nan 0.000 0.433 72 D N 0.027 120.315 120.400 -0.187 0.000 2.158 72 D HA -0.230 4.409 4.640 -0.002 0.000 0.197 72 D C 2.252 178.529 176.300 -0.038 0.000 0.995 72 D CA 1.292 55.198 54.000 -0.157 0.000 0.846 72 D CB 0.145 41.000 40.800 0.091 0.000 0.941 72 D HN 0.025 nan 8.370 nan 0.000 0.456 73 R N -0.283 120.256 120.500 0.064 0.000 2.091 73 R HA -0.058 4.281 4.340 -0.002 0.000 0.238 73 R C 2.237 178.579 176.300 0.070 0.000 1.136 73 R CA 1.463 57.624 56.100 0.101 0.000 0.959 73 R CB -0.377 30.029 30.300 0.176 0.000 0.856 73 R HN 0.229 nan 8.270 nan 0.000 0.437 74 A N -0.161 122.703 122.820 0.073 0.000 1.929 74 A HA -0.073 4.246 4.320 -0.002 0.000 0.216 74 A C 2.227 179.823 177.584 0.019 0.000 1.176 74 A CA 1.282 53.307 52.037 -0.019 0.000 0.628 74 A CB -0.390 18.511 19.000 -0.164 0.000 0.816 74 A HN 0.139 nan 8.150 nan 0.000 0.444 75 V N 0.498 120.341 119.914 -0.119 0.000 2.407 75 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 75 V C 2.034 177.996 176.094 -0.220 0.000 1.055 75 V CA 1.956 64.035 62.300 -0.369 0.000 1.049 75 V CB -0.547 30.878 31.823 -0.663 0.000 0.662 75 V HN 0.415 nan 8.190 nan 0.000 0.455 76 K N 0.382 120.709 120.400 -0.123 0.000 2.444 76 K HA 0.126 4.445 4.320 -0.002 0.000 0.193 76 K C 0.253 176.822 176.600 -0.051 0.000 1.024 76 K CA 0.228 56.471 56.287 -0.073 0.000 1.077 76 K CB 0.038 32.522 32.500 -0.026 0.000 0.833 76 K HN 0.450 nan 8.250 nan 0.000 0.517 77 N N 0.265 118.933 118.700 -0.053 0.000 2.622 77 N HA 0.148 4.887 4.740 -0.002 0.000 0.293 77 N C 0.454 175.954 175.510 -0.017 0.000 1.788 77 N CA 0.006 53.042 53.050 -0.024 0.000 0.860 77 N CB 0.525 39.011 38.487 -0.002 0.000 1.388 77 N HN -0.007 nan 8.380 nan 0.000 0.496 78 M N -0.281 119.286 119.600 -0.056 0.000 2.460 78 M HA -0.033 4.446 4.480 -0.002 0.000 0.263 78 M C 0.345 176.786 176.300 0.236 0.000 1.071 78 M CA 1.369 56.642 55.300 -0.044 0.000 1.096 78 M CB 0.196 32.519 32.600 -0.462 0.000 1.408 78 M HN 0.016 nan 8.290 nan 0.000 0.463 79 D N -0.765 119.733 120.400 0.163 0.000 2.349 79 D HA 0.032 4.671 4.640 -0.002 0.000 0.214 79 D C 0.225 176.590 176.300 0.108 0.000 1.063 79 D CA 0.512 54.633 54.000 0.202 0.000 0.847 79 D CB -0.032 40.859 40.800 0.151 0.000 0.933 79 D HN 0.296 nan 8.370 nan 0.000 0.513 80 N N 0.331 119.072 118.700 0.068 0.000 2.598 80 N HA 0.161 4.900 4.740 -0.002 0.000 0.295 80 N C 0.856 176.358 175.510 -0.013 0.000 1.729 80 N CA -0.007 53.059 53.050 0.026 0.000 0.877 80 N CB 0.255 38.757 38.487 0.025 0.000 1.405 80 N HN -0.115 nan 8.380 nan 0.000 0.491 81 I N -0.073 120.468 120.570 -0.048 0.000 2.252 81 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 81 I C 2.382 178.384 176.117 -0.191 0.000 1.102 81 I CA 0.822 62.001 61.300 -0.202 0.000 1.385 81 I CB -0.020 37.808 38.000 -0.287 0.000 1.064 81 I HN 0.313 nan 8.210 nan 0.000 0.414 82 K N 1.498 121.837 120.400 -0.101 0.000 2.009 82 K HA -0.241 4.078 4.320 -0.002 0.000 0.210 82 K C 2.218 178.825 176.600 0.011 0.000 1.049 82 K CA 1.837 58.096 56.287 -0.047 0.000 0.929 82 K CB -0.168 32.316 32.500 -0.026 0.000 0.714 82 K HN 0.292 nan 8.250 nan 0.000 0.440 83 A N 0.619 123.446 122.820 0.012 0.000 1.908 83 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 83 A C 2.213 179.833 177.584 0.060 0.000 1.181 83 A CA 2.311 54.367 52.037 0.031 0.000 0.627 83 A CB -1.099 17.914 19.000 0.023 0.000 0.818 83 A HN 0.480 nan 8.150 nan 0.000 0.445 84 T N -1.404 113.194 114.554 0.072 0.000 2.759 84 T HA -0.138 4.211 4.350 -0.002 0.000 0.269 84 T C 1.279 176.145 174.700 0.278 0.000 1.042 84 T CA 1.587 63.773 62.100 0.142 0.000 1.140 84 T CB -0.355 68.585 68.868 0.121 0.000 0.864 84 T HN 0.512 nan 8.240 nan 0.000 0.455 85 Y N 0.699 120.972 120.300 -0.045 0.000 2.461 85 Y HA 0.555 5.104 4.550 -0.002 0.000 0.277 85 Y C 2.086 177.953 175.900 -0.055 0.000 1.182 85 Y CA -1.260 56.802 58.100 -0.064 0.000 1.276 85 Y CB -1.005 37.386 38.460 -0.114 0.000 1.087 85 Y HN 0.170 nan 8.280 nan 0.000 0.519 86 A N 0.108 122.984 122.820 0.093 0.000 1.892 86 A HA -0.205 4.113 4.320 -0.002 0.000 0.218 86 A C 2.221 179.809 177.584 0.007 0.000 1.188 86 A CA 2.019 54.076 52.037 0.033 0.000 0.631 86 A CB -0.201 18.814 19.000 0.024 0.000 0.822 86 A HN 0.268 nan 8.150 nan 0.000 0.447 87 E N -0.305 119.897 120.200 0.003 0.000 2.112 87 E HA -0.025 4.324 4.350 -0.002 0.000 0.190 87 E C 2.112 178.703 176.600 -0.015 0.000 0.979 87 E CA 0.569 56.962 56.400 -0.011 0.000 0.814 87 E CB -0.369 29.325 29.700 -0.010 0.000 0.762 87 E HN 0.679 nan 8.360 nan 0.000 0.460 88 L N 0.811 122.010 121.223 -0.040 0.000 2.046 88 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 88 L C 2.695 179.609 176.870 0.073 0.000 1.077 88 L CA 1.242 56.072 54.840 -0.016 0.000 0.747 88 L CB -0.476 41.419 42.059 -0.274 0.000 0.896 88 L HN 0.115 nan 8.230 nan 0.000 0.432 89 S N -0.347 115.342 115.700 -0.019 0.000 2.356 89 S HA -0.163 4.306 4.470 -0.002 0.000 0.223 89 S C 1.998 176.596 174.600 -0.004 0.000 1.032 89 S CA 1.472 59.656 58.200 -0.028 0.000 1.005 89 S CB -0.198 62.974 63.200 -0.046 0.000 0.867 89 S HN 0.177 nan 8.310 nan 0.000 0.449 90 V N 2.125 122.026 119.914 -0.022 0.000 2.287 90 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 90 V C 2.495 178.558 176.094 -0.051 0.000 1.053 90 V CA 1.977 64.250 62.300 -0.045 0.000 1.027 90 V CB -0.842 30.955 31.823 -0.044 0.000 0.646 90 V HN 0.584 nan 8.190 nan 0.000 0.447 91 L N 0.021 121.226 121.223 -0.030 0.000 2.012 91 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 91 L C 2.258 179.045 176.870 -0.139 0.000 1.073 91 L CA 2.234 57.017 54.840 -0.094 0.000 0.748 91 L CB -0.838 41.153 42.059 -0.113 0.000 0.891 91 L HN 0.445 nan 8.230 nan 0.000 0.431 92 H N -2.018 117.017 119.070 -0.059 0.000 2.548 92 H HA 0.091 4.646 4.556 -0.002 0.000 0.268 92 H C 2.120 177.416 175.328 -0.054 0.000 0.975 92 H CA 0.882 56.920 56.048 -0.015 0.000 1.195 92 H CB 0.296 30.142 29.762 0.140 0.000 1.397 92 H HN 0.431 nan 8.280 nan 0.000 0.572 93 S N -0.304 115.388 115.700 -0.013 0.000 2.738 93 S HA -0.026 4.443 4.470 -0.002 0.000 0.216 93 S C 1.763 176.097 174.600 -0.444 0.000 0.968 93 S CA 0.018 58.138 58.200 -0.134 0.000 0.879 93 S CB 0.142 63.300 63.200 -0.070 0.000 0.837 93 S HN 0.399 nan 8.310 nan 0.000 0.622 94 E N 1.037 121.045 120.200 -0.321 0.000 2.106 94 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 94 E C 1.988 178.343 176.600 -0.408 0.000 0.984 94 E CA 0.867 57.056 56.400 -0.353 0.000 0.806 94 E CB -0.047 29.572 29.700 -0.135 0.000 0.750 94 E HN 0.434 nan 8.360 nan 0.000 0.458 95 K N 0.808 121.037 120.400 -0.284 0.000 2.121 95 K HA 0.052 4.371 4.320 -0.002 0.000 0.203 95 K C 1.952 178.454 176.600 -0.162 0.000 1.041 95 K CA 0.327 56.508 56.287 -0.176 0.000 0.969 95 K CB 0.261 32.690 32.500 -0.118 0.000 0.799 95 K HN 0.014 nan 8.250 nan 0.000 0.456 96 L N 0.077 121.183 121.223 -0.195 0.000 2.529 96 L HA 0.090 4.429 4.340 -0.002 0.000 0.223 96 L C -0.141 176.737 176.870 0.014 0.000 1.113 96 L CA -0.056 54.724 54.840 -0.100 0.000 0.861 96 L CB -0.178 41.766 42.059 -0.193 0.000 1.012 96 L HN 0.365 nan 8.230 nan 0.000 0.461 97 H N -0.182 118.891 119.070 0.006 0.000 2.655 97 H HA -0.122 4.433 4.556 -0.002 0.000 0.313 97 H C -0.013 175.322 175.328 0.011 0.000 1.141 97 H CA 0.182 56.248 56.048 0.031 0.000 1.138 97 H CB -1.748 28.047 29.762 0.056 0.000 1.446 97 H HN 0.046 nan 8.280 nan 0.000 0.415 98 V N 1.570 121.402 119.914 -0.136 0.000 2.479 98 V HA -0.038 4.081 4.120 -0.002 0.000 0.281 98 V C 1.281 177.167 176.094 -0.347 0.000 1.031 98 V CA -0.087 61.880 62.300 -0.554 0.000 1.038 98 V CB 1.322 32.748 31.823 -0.662 0.000 0.981 98 V HN 0.356 nan 8.190 nan 0.000 0.478 99 D N 8.344 128.613 120.400 -0.218 0.000 2.458 99 D HA 0.034 4.673 4.640 -0.002 0.000 0.243 99 D C -1.293 174.802 176.300 -0.341 0.000 1.146 99 D CA -1.190 52.731 54.000 -0.131 0.000 0.877 99 D CB 1.909 42.710 40.800 0.002 0.000 1.176 99 D HN 0.286 nan 8.370 nan 0.000 0.461 100 P HA -0.137 nan 4.420 nan 0.000 0.221 100 P C 0.593 177.770 177.300 -0.204 0.000 1.145 100 P CA 0.743 63.691 63.100 -0.254 0.000 0.795 100 P CB 0.344 32.100 31.700 0.094 0.000 0.775 101 D N -0.178 120.152 120.400 -0.117 0.000 2.190 101 D HA -0.152 4.487 4.640 -0.002 0.000 0.200 101 D C 1.700 177.939 176.300 -0.103 0.000 0.992 101 D CA 0.839 54.803 54.000 -0.059 0.000 0.854 101 D CB -0.789 39.999 40.800 -0.020 0.000 0.936 101 D HN 0.204 nan 8.370 nan 0.000 0.462 102 N N 0.098 118.669 118.700 -0.215 0.000 2.289 102 N HA -0.122 4.616 4.740 -0.002 0.000 0.184 102 N C 1.597 177.013 175.510 -0.156 0.000 1.016 102 N CA 0.518 53.443 53.050 -0.208 0.000 0.872 102 N CB -0.285 38.033 38.487 -0.280 0.000 0.973 102 N HN 0.219 nan 8.380 nan 0.000 0.433 103 F N 1.572 121.493 119.950 -0.048 0.000 2.134 103 F HA -0.069 4.456 4.527 -0.002 0.000 0.299 103 F C 2.298 178.073 175.800 -0.041 0.000 1.097 103 F CA 0.867 58.835 58.000 -0.055 0.000 1.264 103 F CB -0.549 38.409 39.000 -0.071 0.000 1.001 103 F HN -0.103 nan 8.300 nan 0.000 0.479 104 K N 0.353 120.832 120.400 0.133 0.000 2.097 104 K HA -0.053 4.266 4.320 -0.002 0.000 0.205 104 K C 2.118 178.723 176.600 0.008 0.000 1.050 104 K CA 0.803 57.127 56.287 0.061 0.000 0.938 104 K CB -0.575 31.947 32.500 0.037 0.000 0.718 104 K HN 0.198 nan 8.250 nan 0.000 0.442 105 L N 0.225 121.400 121.223 -0.081 0.000 2.017 105 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 105 L C 2.242 179.107 176.870 -0.008 0.000 1.073 105 L CA 0.825 55.528 54.840 -0.227 0.000 0.745 105 L CB -0.550 41.186 42.059 -0.539 0.000 0.894 105 L HN 0.231 nan 8.230 nan 0.000 0.432 106 L N -0.355 120.894 121.223 0.044 0.000 2.046 106 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 106 L C 2.589 179.526 176.870 0.111 0.000 1.077 106 L CA 1.812 56.715 54.840 0.105 0.000 0.747 106 L CB -0.612 41.526 42.059 0.133 0.000 0.896 106 L HN 0.234 nan 8.230 nan 0.000 0.432 107 S N 0.225 115.985 115.700 0.100 0.000 2.370 107 S HA -0.188 4.281 4.470 -0.002 0.000 0.226 107 S C 1.479 176.155 174.600 0.127 0.000 1.033 107 S CA 1.542 59.796 58.200 0.090 0.000 1.011 107 S CB -0.256 62.977 63.200 0.054 0.000 0.852 107 S HN 0.513 nan 8.310 nan 0.000 0.457 108 D N 0.792 121.268 120.400 0.127 0.000 2.117 108 D HA -0.060 4.579 4.640 -0.002 0.000 0.197 108 D C 2.098 178.497 176.300 0.165 0.000 0.987 108 D CA 0.794 54.888 54.000 0.157 0.000 0.829 108 D CB -0.615 40.279 40.800 0.157 0.000 0.961 108 D HN 0.354 nan 8.370 nan 0.000 0.460 109 C N 0.465 119.866 119.300 0.169 0.000 2.413 109 C HA -0.118 4.341 4.460 -0.002 0.000 0.276 109 C C 2.705 177.749 174.990 0.091 0.000 1.236 109 C CA 0.149 59.244 59.018 0.128 0.000 1.735 109 C CB -1.026 26.792 27.740 0.130 0.000 2.031 109 C HN 0.328 nan 8.230 nan 0.000 0.474 110 L N 1.081 122.372 121.223 0.114 0.000 2.012 110 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 110 L C 2.496 179.448 176.870 0.137 0.000 1.073 110 L CA 2.320 57.232 54.840 0.121 0.000 0.748 110 L CB -1.260 40.905 42.059 0.177 0.000 0.891 110 L HN 0.304 nan 8.230 nan 0.000 0.431 111 T N -0.102 114.591 114.554 0.233 0.000 2.720 111 T HA -0.178 4.170 4.350 -0.002 0.000 0.268 111 T C 1.962 176.646 174.700 -0.026 0.000 1.037 111 T CA 2.121 64.363 62.100 0.237 0.000 1.144 111 T CB -0.353 68.730 68.868 0.360 0.000 0.864 111 T HN 0.339 nan 8.240 nan 0.000 0.444 112 I N 0.512 121.094 120.570 0.019 0.000 2.252 112 I HA -0.132 4.037 4.170 -0.002 0.000 0.245 112 I C 2.443 178.499 176.117 -0.102 0.000 1.102 112 I CA 0.711 61.994 61.300 -0.028 0.000 1.385 112 I CB -0.337 37.676 38.000 0.023 0.000 1.064 112 I HN 0.075 nan 8.210 nan 0.000 0.414 113 V N 0.349 120.210 119.914 -0.088 0.000 2.255 113 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 113 V C 2.418 178.381 176.094 -0.219 0.000 1.051 113 V CA 1.825 64.054 62.300 -0.118 0.000 1.018 113 V CB -0.489 31.289 31.823 -0.075 0.000 0.641 113 V HN 0.235 nan 8.190 nan 0.000 0.445 114 V N 0.126 119.843 119.914 -0.328 0.000 2.295 114 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 114 V C 2.709 178.370 176.094 -0.722 0.000 1.049 114 V CA 1.960 63.925 62.300 -0.557 0.000 1.024 114 V CB -1.171 30.152 31.823 -0.834 0.000 0.648 114 V HN 0.567 nan 8.190 nan 0.000 0.447 115 A N 0.067 122.377 122.820 -0.849 0.000 1.908 115 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 115 A C 2.417 179.842 177.584 -0.266 0.000 1.181 115 A CA 2.343 53.998 52.037 -0.636 0.000 0.627 115 A CB -0.801 18.036 19.000 -0.271 0.000 0.818 115 A HN 0.594 nan 8.150 nan 0.000 0.445 116 A N -1.020 121.678 122.820 -0.204 0.000 1.898 116 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 116 A C 2.215 179.726 177.584 -0.122 0.000 1.181 116 A CA 1.786 53.752 52.037 -0.119 0.000 0.620 116 A CB -0.540 18.405 19.000 -0.092 0.000 0.819 116 A HN 0.684 nan 8.150 nan 0.000 0.442 117 Q N -0.401 119.300 119.800 -0.166 0.000 2.016 117 Q HA -0.062 4.277 4.340 -0.002 0.000 0.200 117 Q C 1.898 177.821 176.000 -0.127 0.000 0.978 117 Q CA 1.418 57.136 55.803 -0.141 0.000 0.833 117 Q CB -0.179 28.461 28.738 -0.163 0.000 0.895 117 Q HN 0.648 nan 8.270 nan 0.000 0.427 118 L N -0.156 120.964 121.223 -0.171 0.000 2.313 118 L HA 0.092 4.431 4.340 -0.002 0.000 0.214 118 L C 1.539 178.392 176.870 -0.028 0.000 1.119 118 L CA 0.434 55.214 54.840 -0.100 0.000 0.809 118 L CB -0.743 41.253 42.059 -0.106 0.000 0.933 118 L HN 0.565 nan 8.230 nan 0.000 0.449 119 G N 1.159 109.943 108.800 -0.028 0.000 2.583 119 G HA2 -0.480 3.479 3.960 -0.002 0.000 0.292 119 G HA3 -0.480 3.479 3.960 -0.002 0.000 0.292 119 G C 0.753 175.691 174.900 0.064 0.000 1.203 119 G CA 0.804 45.912 45.100 0.014 0.000 0.987 119 G HN 0.211 nan 8.290 nan 0.000 0.554 120 K N 0.979 121.407 120.400 0.047 0.000 2.211 120 K HA 0.188 4.507 4.320 -0.002 0.000 0.204 120 K C 2.902 179.542 176.600 0.066 0.000 1.047 120 K CA 2.609 58.928 56.287 0.052 0.000 0.935 120 K CB -0.879 31.640 32.500 0.031 0.000 0.728 120 K HN 1.157 nan 8.250 nan 0.000 0.452 121 A N -0.419 122.442 122.820 0.068 0.000 2.070 121 A HA -0.099 4.220 4.320 -0.002 0.000 0.220 121 A C 0.972 178.632 177.584 0.126 0.000 1.159 121 A CA 0.683 52.766 52.037 0.076 0.000 0.656 121 A CB -0.573 18.458 19.000 0.052 0.000 0.800 121 A HN 0.348 nan 8.150 nan 0.000 0.453 122 F N 2.351 122.283 119.950 -0.029 0.000 2.573 122 F HA 0.307 4.834 4.527 -0.001 0.000 0.349 122 F C 1.057 176.862 175.800 0.009 0.000 1.213 122 F CA -0.773 57.207 58.000 -0.033 0.000 1.300 122 F CB -0.410 38.547 39.000 -0.070 0.000 1.661 122 F HN 0.191 nan 8.300 nan 0.000 0.616 123 S N 0.864 116.509 115.700 -0.092 0.000 2.617 123 S HA 0.337 4.806 4.470 -0.002 0.000 0.259 123 S C 1.679 176.173 174.600 -0.176 0.000 1.301 123 S CA -0.297 57.855 58.200 -0.079 0.000 0.984 123 S CB 0.884 64.071 63.200 -0.022 0.000 0.954 123 S HN 0.557 nan 8.310 nan 0.000 0.572 124 G N 0.117 108.861 108.800 -0.093 0.000 2.476 124 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 124 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 124 G C 1.231 176.085 174.900 -0.076 0.000 1.164 124 G CA 0.939 45.989 45.100 -0.084 0.000 0.768 124 G HN 0.843 nan 8.290 nan 0.000 0.560 125 E N -0.249 119.926 120.200 -0.042 0.000 2.058 125 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 125 E C 2.796 179.497 176.600 0.168 0.000 0.997 125 E CA 1.200 57.611 56.400 0.018 0.000 0.801 125 E CB -0.191 29.461 29.700 -0.080 0.000 0.746 125 E HN 0.319 nan 8.360 nan 0.000 0.450 126 V N 1.203 121.165 119.914 0.080 0.000 2.295 126 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 126 V C 2.520 178.484 176.094 -0.218 0.000 1.049 126 V CA 2.005 64.296 62.300 -0.015 0.000 1.024 126 V CB -0.508 31.242 31.823 -0.120 0.000 0.648 126 V HN 0.314 nan 8.190 nan 0.000 0.447 127 Q N -0.231 119.226 119.800 -0.572 0.000 2.124 127 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 127 Q C 2.247 178.255 176.000 0.013 0.000 0.977 127 Q CA 1.782 57.292 55.803 -0.489 0.000 0.850 127 Q CB -0.241 28.194 28.738 -0.506 0.000 0.901 127 Q HN 0.642 nan 8.270 nan 0.000 0.429 128 A N 0.806 123.644 122.820 0.030 0.000 1.908 128 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 128 A C 2.264 179.970 177.584 0.204 0.000 1.181 128 A CA 1.826 53.934 52.037 0.117 0.000 0.627 128 A CB -0.948 18.109 19.000 0.095 0.000 0.818 128 A HN 0.560 nan 8.150 nan 0.000 0.445 129 A N -1.541 121.431 122.820 0.252 0.000 1.898 129 A HA 0.019 4.338 4.320 -0.002 0.000 0.216 129 A C 2.033 179.838 177.584 0.369 0.000 1.181 129 A CA 1.522 53.744 52.037 0.308 0.000 0.620 129 A CB -0.681 18.455 19.000 0.227 0.000 0.819 129 A HN 0.590 nan 8.150 nan 0.000 0.442 130 F N 0.566 120.633 119.950 0.196 0.000 2.134 130 F HA -0.176 4.350 4.527 -0.002 0.000 0.299 130 F C 2.403 178.409 175.800 0.343 0.000 1.097 130 F CA 2.165 60.342 58.000 0.295 0.000 1.264 130 F CB -0.303 38.900 39.000 0.339 0.000 1.001 130 F HN 0.330 nan 8.300 nan 0.000 0.479 131 Q N 0.888 120.864 119.800 0.293 0.000 2.123 131 Q HA -0.166 4.173 4.340 -0.002 0.000 0.199 131 Q C 2.248 178.327 176.000 0.131 0.000 0.966 131 Q CA 1.860 57.758 55.803 0.160 0.000 0.845 131 Q CB -0.396 28.445 28.738 0.172 0.000 0.907 131 Q HN 0.463 nan 8.270 nan 0.000 0.439 132 K N -0.813 119.709 120.400 0.202 0.000 2.032 132 K HA -0.194 4.125 4.320 -0.002 0.000 0.209 132 K C 1.919 178.681 176.600 0.270 0.000 1.048 132 K CA 1.503 57.908 56.287 0.197 0.000 0.927 132 K CB -0.496 32.151 32.500 0.245 0.000 0.712 132 K HN 0.293 nan 8.250 nan 0.000 0.441 133 F N 1.789 121.903 119.950 0.274 0.000 2.065 133 F HA -0.219 4.307 4.527 -0.002 0.000 0.298 133 F C 1.681 177.493 175.800 0.020 0.000 1.112 133 F CA 1.651 59.785 58.000 0.223 0.000 1.212 133 F CB -0.277 38.751 39.000 0.046 0.000 0.975 133 F HN 0.001 nan 8.300 nan 0.000 0.476 134 L N -0.685 120.427 121.223 -0.185 0.000 2.141 134 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 134 L C 2.478 179.219 176.870 -0.214 0.000 1.094 134 L CA 1.222 55.877 54.840 -0.309 0.000 0.763 134 L CB -0.900 41.026 42.059 -0.223 0.000 0.908 134 L HN 0.101 nan 8.230 nan 0.000 0.437 135 S N -0.474 115.162 115.700 -0.108 0.000 2.383 135 S HA -0.125 4.344 4.470 -0.002 0.000 0.227 135 S C 2.048 176.573 174.600 -0.124 0.000 1.026 135 S CA 1.049 59.201 58.200 -0.079 0.000 0.981 135 S CB -0.121 63.060 63.200 -0.032 0.000 0.818 135 S HN 0.165 nan 8.310 nan 0.000 0.472 136 V N 1.300 121.126 119.914 -0.148 0.000 2.358 136 V HA -0.110 4.009 4.120 -0.002 0.000 0.246 136 V C 2.307 178.237 176.094 -0.273 0.000 1.047 136 V CA 1.272 63.472 62.300 -0.167 0.000 1.035 136 V CB -0.689 31.095 31.823 -0.065 0.000 0.658 136 V HN 0.321 nan 8.190 nan 0.000 0.452 137 V N -0.263 119.393 119.914 -0.430 0.000 2.295 137 V HA -0.229 3.889 4.120 -0.002 0.000 0.246 137 V C 2.424 178.333 176.094 -0.307 0.000 1.049 137 V CA 2.034 64.037 62.300 -0.494 0.000 1.024 137 V CB -0.382 31.070 31.823 -0.619 0.000 0.648 137 V HN 0.404 nan 8.190 nan 0.000 0.447 138 V N -0.622 119.138 119.914 -0.257 0.000 2.427 138 V HA -0.223 3.896 4.120 -0.002 0.000 0.248 138 V C 2.649 178.622 176.094 -0.200 0.000 1.051 138 V CA 2.207 64.364 62.300 -0.239 0.000 1.048 138 V CB -0.456 31.310 31.823 -0.096 0.000 0.666 138 V HN 0.617 nan 8.190 nan 0.000 0.456 139 S N 0.023 115.642 115.700 -0.135 0.000 2.382 139 S HA -0.169 4.300 4.470 -0.002 0.000 0.228 139 S C 2.066 176.608 174.600 -0.097 0.000 1.027 139 S CA 1.596 59.747 58.200 -0.080 0.000 0.991 139 S CB -0.259 62.903 63.200 -0.063 0.000 0.823 139 S HN 0.615 nan 8.310 nan 0.000 0.469 140 A N 0.338 123.072 122.820 -0.143 0.000 2.014 140 A HA 0.173 4.492 4.320 -0.002 0.000 0.218 140 A C 1.998 179.537 177.584 -0.074 0.000 1.163 140 A CA 0.974 52.946 52.037 -0.107 0.000 0.652 140 A CB -0.460 18.422 19.000 -0.196 0.000 0.808 140 A HN 0.528 nan 8.150 nan 0.000 0.449 141 L N -0.698 120.406 121.223 -0.198 0.000 2.307 141 L HA 0.240 4.579 4.340 -0.002 0.000 0.211 141 L C 1.619 178.227 176.870 -0.437 0.000 1.099 141 L CA 0.919 55.515 54.840 -0.407 0.000 0.816 141 L CB -0.659 40.905 42.059 -0.826 0.000 0.952 141 L HN 0.299 nan 8.230 nan 0.000 0.455 142 G N -0.491 108.130 108.800 -0.299 0.000 2.667 142 G HA2 0.020 3.979 3.960 -0.002 0.000 0.250 142 G HA3 0.020 3.979 3.960 -0.002 0.000 0.250 142 G C -0.392 174.483 174.900 -0.041 0.000 1.212 142 G CA -0.483 44.616 45.100 -0.002 0.000 0.874 142 G HN 0.186 nan 8.290 nan 0.000 0.561 143 K N 0.260 120.636 120.400 -0.039 0.000 2.484 143 K HA 0.016 4.335 4.320 -0.002 0.000 0.280 143 K C -0.144 176.238 176.600 -0.365 0.000 1.013 143 K CA 0.288 56.439 56.287 -0.226 0.000 1.029 143 K CB 0.280 32.596 32.500 -0.306 0.000 0.902 143 K HN 0.276 nan 8.250 nan 0.000 0.481 144 Q N 3.504 123.081 119.800 -0.371 0.000 2.303 144 Q HA 0.108 4.447 4.340 -0.002 0.000 0.257 144 Q C -0.498 175.220 176.000 -0.470 0.000 0.941 144 Q CA 0.007 55.636 55.803 -0.291 0.000 0.931 144 Q CB 1.072 29.726 28.738 -0.140 0.000 1.215 144 Q HN 0.675 nan 8.270 nan 0.000 0.437 145 Y N 0.418 120.526 120.300 -0.319 0.000 2.444 145 Y HA 0.119 4.668 4.550 -0.002 0.000 0.249 145 Y C 0.564 176.124 175.900 -0.567 0.000 1.134 145 Y CA 0.152 57.977 58.100 -0.458 0.000 1.261 145 Y CB 0.722 38.846 38.460 -0.561 0.000 1.143 145 Y HN 0.509 nan 8.280 nan 0.000 0.523 146 H N 0.000 119.137 119.070 0.112 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.087 56.048 0.064 0.000 1.023 146 H CB 0.000 29.796 29.762 0.057 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496