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 1qkq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLLPVPYTEA ASLSTGSTVT IKGRPLVCFL NEPYLQVDFH TEMKEESDIV DATA SEQUENCE FHFQVCFGRR VVMNSREYGA WKQQVESKNM PFQDGQEFEL SISVLPDKYQ DATA SEQUENCE VMVNGQSSYT FDHRIKPEAV KMVQVWRDIS LTKFNVSYLK R 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 L N 1.548 122.770 121.223 -0.002 0.000 1.976 3 L HA -0.008 4.332 4.340 0.000 0.000 0.223 3 L C 0.531 177.404 176.870 0.004 0.000 1.081 3 L CA 1.749 56.589 54.840 -0.001 0.000 0.784 3 L CB -0.676 41.375 42.059 -0.013 0.000 0.896 3 L HN 0.441 nan 8.230 nan 0.000 0.438 4 L N -0.329 120.884 121.223 -0.017 0.000 2.334 4 L HA 0.360 4.701 4.340 0.000 0.000 0.275 4 L C -2.141 174.766 176.870 0.061 0.000 1.036 4 L CA -2.061 52.773 54.840 -0.011 0.000 0.807 4 L CB 0.924 42.852 42.059 -0.219 0.000 1.231 4 L HN -0.061 nan 8.230 nan 0.000 0.438 5 P HA 0.180 nan 4.420 nan 0.000 0.275 5 P C -1.027 176.392 177.300 0.197 0.000 1.228 5 P CA -0.215 62.973 63.100 0.145 0.000 0.786 5 P CB 1.608 33.384 31.700 0.127 0.000 0.927 6 V N 3.967 123.974 119.914 0.155 0.000 2.638 6 V HA 0.300 4.421 4.120 0.000 0.000 0.306 6 V C -2.102 174.083 176.094 0.153 0.000 1.052 6 V CA -1.637 60.777 62.300 0.189 0.000 0.885 6 V CB 1.211 33.149 31.823 0.192 0.000 0.999 6 V HN 0.559 nan 8.190 nan 0.000 0.424 7 P HA 0.147 nan 4.420 nan 0.000 0.265 7 P C -1.325 176.046 177.300 0.118 0.000 1.193 7 P CA 0.073 63.264 63.100 0.151 0.000 0.765 7 P CB 0.110 31.794 31.700 -0.027 0.000 0.823 8 Y N 1.788 122.104 120.300 0.026 0.000 2.341 8 Y HA 0.476 5.026 4.550 0.000 0.000 0.337 8 Y C -0.451 175.370 175.900 -0.131 0.000 1.014 8 Y CA -0.193 57.869 58.100 -0.062 0.000 1.111 8 Y CB 1.347 39.763 38.460 -0.074 0.000 1.194 8 Y HN 0.294 nan 8.280 nan 0.000 0.462 9 T N 6.372 120.418 114.554 -0.847 0.000 2.861 9 T HA 0.391 4.741 4.350 0.000 0.000 0.287 9 T C -1.474 172.742 174.700 -0.806 0.000 1.003 9 T CA -0.850 60.875 62.100 -0.625 0.000 0.977 9 T CB 1.493 70.137 68.868 -0.373 0.000 0.996 9 T HN 0.675 nan 8.240 nan 0.000 0.448 10 E N 1.234 121.126 120.200 -0.514 0.000 2.304 10 E HA 0.611 4.961 4.350 0.000 0.000 0.277 10 E C -0.962 175.596 176.600 -0.069 0.000 0.898 10 E CA -0.835 55.385 56.400 -0.300 0.000 0.764 10 E CB 1.635 31.202 29.700 -0.221 0.000 1.216 10 E HN 0.783 nan 8.360 nan 0.000 0.419 11 A N 2.469 125.274 122.820 -0.025 0.000 2.462 11 A HA 0.635 4.955 4.320 0.000 0.000 0.243 11 A C -0.324 177.331 177.584 0.118 0.000 1.076 11 A CA 0.617 52.669 52.037 0.025 0.000 0.773 11 A CB 0.479 19.481 19.000 0.003 0.000 1.010 11 A HN 0.627 nan 8.150 nan 0.000 0.493 12 A N 1.438 124.336 122.820 0.129 0.000 2.606 12 A HA 0.774 5.094 4.320 0.000 0.000 0.293 12 A C -0.404 177.290 177.584 0.183 0.000 1.082 12 A CA -0.374 51.798 52.037 0.225 0.000 0.685 12 A CB 1.285 20.387 19.000 0.169 0.000 1.284 12 A HN 1.086 nan 8.150 nan 0.000 0.408 13 S N 0.172 116.058 115.700 0.309 0.000 2.594 13 S HA 0.712 5.182 4.470 0.000 0.000 0.296 13 S C -1.010 173.688 174.600 0.165 0.000 1.124 13 S CA -0.360 57.979 58.200 0.233 0.000 1.011 13 S CB 0.650 64.009 63.200 0.266 0.000 1.016 13 S HN 0.541 nan 8.310 nan 0.000 0.485 14 L N 2.801 124.064 121.223 0.066 0.000 2.354 14 L HA 0.854 5.194 4.340 0.000 0.000 0.269 14 L C -0.085 176.802 176.870 0.028 0.000 1.005 14 L CA -0.608 54.243 54.840 0.020 0.000 0.819 14 L CB 2.181 44.250 42.059 0.017 0.000 1.311 14 L HN 0.773 nan 8.230 nan 0.000 0.423 15 S N -0.909 114.797 115.700 0.010 0.000 2.643 15 S HA 0.401 4.871 4.470 0.000 0.000 0.270 15 S C -0.705 173.887 174.600 -0.014 0.000 1.166 15 S CA -0.863 57.332 58.200 -0.008 0.000 0.815 15 S CB 1.436 64.642 63.200 0.009 0.000 1.139 15 S HN 0.445 nan 8.310 nan 0.000 0.472 16 T N 1.528 116.066 114.554 -0.027 0.000 2.908 16 T HA 0.461 4.811 4.350 0.000 0.000 0.301 16 T C 1.518 176.217 174.700 -0.001 0.000 1.019 16 T CA 1.374 63.466 62.100 -0.014 0.000 1.152 16 T CB -0.173 68.685 68.868 -0.017 0.000 0.966 16 T HN 1.966 nan 8.240 nan 0.000 0.540 17 G N 2.977 111.780 108.800 0.005 0.000 2.232 17 G HA2 -0.248 3.712 3.960 0.000 0.000 0.226 17 G HA3 -0.248 3.712 3.960 0.000 0.000 0.226 17 G C 0.449 175.345 174.900 -0.008 0.000 0.996 17 G CA -0.043 45.058 45.100 0.002 0.000 0.626 17 G HN 0.774 nan 8.290 nan 0.000 0.509 18 S N 0.892 116.584 115.700 -0.013 0.000 2.576 18 S HA 0.599 5.069 4.470 0.000 0.000 0.276 18 S C 0.218 174.800 174.600 -0.029 0.000 1.339 18 S CA 0.810 58.977 58.200 -0.054 0.000 1.039 18 S CB 1.389 64.545 63.200 -0.074 0.000 0.902 18 S HN 0.508 nan 8.310 nan 0.000 0.516 19 T N 2.103 116.611 114.554 -0.077 0.000 2.916 19 T HA 0.465 4.815 4.350 0.000 0.000 0.298 19 T C -0.983 173.653 174.700 -0.106 0.000 1.031 19 T CA -0.491 61.581 62.100 -0.046 0.000 0.993 19 T CB 1.361 70.206 68.868 -0.038 0.000 1.045 19 T HN 0.308 nan 8.240 nan 0.000 0.454 20 V N 3.287 123.165 119.914 -0.059 0.000 2.384 20 V HA 0.536 4.656 4.120 0.000 0.000 0.287 20 V C 0.050 176.075 176.094 -0.115 0.000 1.020 20 V CA -0.604 61.608 62.300 -0.147 0.000 0.850 20 V CB 1.723 33.529 31.823 -0.029 0.000 0.987 20 V HN 0.987 nan 8.190 nan 0.000 0.436 21 T N 6.614 121.044 114.554 -0.207 0.000 2.779 21 T HA 0.717 5.067 4.350 0.000 0.000 0.280 21 T C -0.404 174.229 174.700 -0.112 0.000 0.987 21 T CA -0.136 61.902 62.100 -0.102 0.000 0.966 21 T CB 1.036 69.859 68.868 -0.075 0.000 0.933 21 T HN 0.390 nan 8.240 nan 0.000 0.442 22 I N 2.855 123.460 120.570 0.057 0.000 2.498 22 I HA 0.503 4.673 4.170 0.000 0.000 0.290 22 I C -0.228 176.009 176.117 0.200 0.000 1.032 22 I CA -0.828 60.574 61.300 0.171 0.000 1.073 22 I CB 2.153 40.354 38.000 0.334 0.000 1.251 22 I HN 0.283 nan 8.210 nan 0.000 0.426 23 K N 3.592 124.051 120.400 0.098 0.000 2.376 23 K HA 0.841 5.161 4.320 0.000 0.000 0.257 23 K C -0.524 175.966 176.600 -0.184 0.000 0.939 23 K CA -0.355 55.912 56.287 -0.034 0.000 0.809 23 K CB 2.024 34.505 32.500 -0.033 0.000 1.121 23 K HN 0.820 nan 8.250 nan 0.000 0.425 24 G N 1.920 110.360 108.800 -0.600 0.000 2.490 24 G HA2 0.547 4.507 3.960 0.000 0.000 0.308 24 G HA3 0.547 4.507 3.960 0.000 0.000 0.308 24 G C -1.812 172.501 174.900 -0.979 0.000 1.286 24 G CA -0.963 43.770 45.100 -0.611 0.000 0.825 24 G HN 0.602 nan 8.290 nan 0.000 0.479 25 R N -0.909 119.316 120.500 -0.458 0.000 2.680 25 R HA 0.633 4.973 4.340 0.000 0.000 0.269 25 R C -3.290 173.012 176.300 0.004 0.000 1.026 25 R CA -1.629 54.344 56.100 -0.212 0.000 0.889 25 R CB 1.922 32.136 30.300 -0.144 0.000 1.241 25 R HN 0.362 nan 8.270 nan 0.000 0.463 26 P HA 0.082 nan 4.420 nan 0.000 0.269 26 P C 0.282 177.559 177.300 -0.038 0.000 1.209 26 P CA -0.369 62.656 63.100 -0.125 0.000 0.776 26 P CB 0.651 32.115 31.700 -0.394 0.000 0.876 27 L N 1.349 122.573 121.223 0.000 0.000 2.341 27 L HA 0.057 4.397 4.340 0.000 0.000 0.214 27 L C 1.033 177.907 176.870 0.007 0.000 1.115 27 L CA 0.602 55.451 54.840 0.014 0.000 0.820 27 L CB -0.106 41.976 42.059 0.040 0.000 0.944 27 L HN 0.278 nan 8.230 nan 0.000 0.452 28 V N -4.953 114.965 119.914 0.006 0.000 3.181 28 V HA 0.427 4.547 4.120 0.000 0.000 0.308 28 V C 0.025 176.140 176.094 0.036 0.000 1.214 28 V CA -1.941 60.368 62.300 0.015 0.000 1.053 28 V CB 1.210 33.048 31.823 0.024 0.000 1.069 28 V HN 0.142 nan 8.190 nan 0.000 0.441 29 C N 0.233 119.556 119.300 0.038 0.000 2.700 29 C HA 0.434 4.894 4.460 0.000 0.000 0.397 29 C C 1.584 176.697 174.990 0.205 0.000 1.301 29 C CA -0.335 58.722 59.018 0.066 0.000 2.219 29 C CB -0.952 26.797 27.740 0.015 0.000 2.699 29 C HN 0.766 nan 8.230 nan 0.000 0.669 30 F N 0.759 120.670 119.950 -0.064 0.000 2.250 30 F HA -0.050 4.477 4.527 0.000 0.000 0.301 30 F C 2.137 177.913 175.800 -0.039 0.000 1.077 30 F CA 1.509 59.483 58.000 -0.043 0.000 1.348 30 F CB -1.191 37.803 39.000 -0.011 0.000 1.040 30 F HN 0.649 nan 8.300 nan 0.000 0.509 31 L N 0.791 122.110 121.223 0.160 0.000 2.129 31 L HA -0.206 4.134 4.340 0.000 0.000 0.212 31 L C 1.618 178.508 176.870 0.033 0.000 1.087 31 L CA 1.918 56.802 54.840 0.073 0.000 0.757 31 L CB -0.964 41.124 42.059 0.047 0.000 0.896 31 L HN -0.012 nan 8.230 nan 0.000 0.434 32 N N 0.756 119.476 118.700 0.033 0.000 2.383 32 N HA -0.007 4.733 4.740 0.000 0.000 0.192 32 N C -0.378 175.113 175.510 -0.032 0.000 1.141 32 N CA 0.315 53.369 53.050 0.006 0.000 0.851 32 N CB -0.166 38.331 38.487 0.017 0.000 0.976 32 N HN 0.440 nan 8.380 nan 0.000 0.465 33 E N 0.170 120.326 120.200 -0.073 0.000 2.240 33 E HA -0.158 4.192 4.350 0.000 0.000 0.194 33 E C -2.349 174.079 176.600 -0.286 0.000 1.385 33 E CA -0.032 56.239 56.400 -0.216 0.000 0.686 33 E CB -0.913 28.644 29.700 -0.238 0.000 1.125 33 E HN 0.384 nan 8.360 nan 0.000 0.359 34 P HA 0.148 nan 4.420 nan 0.000 0.276 34 P C -0.663 176.559 177.300 -0.131 0.000 1.244 34 P CA 0.147 63.221 63.100 -0.044 0.000 0.801 34 P CB 0.552 32.277 31.700 0.041 0.000 1.006 35 Y N -0.028 120.264 120.300 -0.013 0.000 2.587 35 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 35 Y C 0.140 175.927 175.900 -0.189 0.000 1.065 35 Y CA -0.916 57.043 58.100 -0.235 0.000 1.126 35 Y CB 1.895 40.162 38.460 -0.323 0.000 1.279 35 Y HN 0.176 nan 8.280 nan 0.000 0.489 36 L N 2.205 123.262 121.223 -0.276 0.000 2.464 36 L HA 0.578 4.918 4.340 0.000 0.000 0.266 36 L C -1.479 175.152 176.870 -0.399 0.000 0.965 36 L CA -0.461 54.231 54.840 -0.247 0.000 0.833 36 L CB 2.165 44.026 42.059 -0.331 0.000 1.296 36 L HN 0.734 nan 8.230 nan 0.000 0.405 37 Q N 3.287 122.875 119.800 -0.354 0.000 2.331 37 Q HA 0.798 5.138 4.340 0.000 0.000 0.272 37 Q C -2.100 173.859 176.000 -0.068 0.000 1.062 37 Q CA -0.750 54.808 55.803 -0.407 0.000 0.806 37 Q CB 2.525 30.803 28.738 -0.767 0.000 1.312 37 Q HN 0.628 nan 8.270 nan 0.000 0.431 38 V N 3.849 123.755 119.914 -0.013 0.000 2.483 38 V HA 0.457 4.577 4.120 0.000 0.000 0.297 38 V C -1.156 174.947 176.094 0.015 0.000 1.027 38 V CA -0.729 61.655 62.300 0.140 0.000 0.855 38 V CB 1.871 33.765 31.823 0.118 0.000 0.995 38 V HN 0.790 nan 8.190 nan 0.000 0.424 39 D N 4.280 124.829 120.400 0.249 0.000 2.505 39 D HA 0.464 5.104 4.640 0.000 0.000 0.249 39 D C -1.029 175.503 176.300 0.387 0.000 1.082 39 D CA -0.293 53.807 54.000 0.168 0.000 0.839 39 D CB 2.275 43.220 40.800 0.241 0.000 1.317 39 D HN 0.191 nan 8.370 nan 0.000 0.497 40 F N 2.240 122.190 119.950 -0.001 0.000 2.371 40 F HA 0.222 4.749 4.527 0.000 0.000 0.363 40 F C 1.112 176.902 175.800 -0.017 0.000 1.122 40 F CA -0.453 57.599 58.000 0.086 0.000 1.129 40 F CB 0.379 39.464 39.000 0.143 0.000 1.173 40 F HN 0.133 nan 8.300 nan 0.000 0.489 41 H N 0.993 120.203 119.070 0.233 0.000 2.496 41 H HA 0.191 4.747 4.556 0.000 0.000 0.342 41 H C 1.090 176.466 175.328 0.080 0.000 1.170 41 H CA 0.311 56.428 56.048 0.114 0.000 1.274 41 H CB 1.836 31.628 29.762 0.049 0.000 1.538 41 H HN 0.523 nan 8.280 nan 0.000 0.542 42 T N -1.312 113.338 114.554 0.160 0.000 3.067 42 T HA 0.069 4.419 4.350 0.000 0.000 0.257 42 T C 0.458 175.194 174.700 0.060 0.000 1.105 42 T CA 0.291 62.441 62.100 0.083 0.000 1.104 42 T CB 0.561 69.441 68.868 0.019 0.000 0.925 42 T HN 0.415 nan 8.240 nan 0.000 0.498 43 E N -0.116 120.125 120.200 0.067 0.000 2.433 43 E HA 0.431 4.781 4.350 0.000 0.000 0.273 43 E C 0.416 177.003 176.600 -0.022 0.000 0.950 43 E CA -0.929 55.477 56.400 0.011 0.000 0.796 43 E CB 1.358 31.047 29.700 -0.018 0.000 1.330 43 E HN -0.048 nan 8.360 nan 0.000 0.455 44 M N 0.222 119.790 119.600 -0.053 0.000 2.630 44 M HA -0.030 4.450 4.480 0.000 0.000 0.254 44 M C 0.308 176.513 176.300 -0.158 0.000 1.092 44 M CA 1.069 56.312 55.300 -0.094 0.000 1.087 44 M CB -0.819 31.735 32.600 -0.078 0.000 1.453 44 M HN 0.277 nan 8.290 nan 0.000 0.509 45 K N -0.208 120.096 120.400 -0.159 0.000 2.130 45 K HA 0.298 4.618 4.320 0.000 0.000 0.268 45 K C 0.417 176.824 176.600 -0.322 0.000 0.983 45 K CA -0.446 55.722 56.287 -0.197 0.000 0.893 45 K CB 1.114 33.538 32.500 -0.128 0.000 1.066 45 K HN 0.039 nan 8.250 nan 0.000 0.450 46 E N 1.575 121.564 120.200 -0.352 0.000 2.209 46 E HA -0.210 4.140 4.350 0.000 0.000 0.196 46 E C 0.552 177.028 176.600 -0.207 0.000 0.993 46 E CA 1.470 57.611 56.400 -0.432 0.000 0.819 46 E CB 0.003 29.508 29.700 -0.326 0.000 0.745 46 E HN 0.635 nan 8.360 nan 0.000 0.477 47 E N 0.873 120.994 120.200 -0.131 0.000 2.481 47 E HA -0.035 4.315 4.350 0.000 0.000 0.195 47 E C 0.793 177.376 176.600 -0.028 0.000 1.047 47 E CA 0.280 56.645 56.400 -0.059 0.000 0.867 47 E CB 0.060 29.723 29.700 -0.062 0.000 0.858 47 E HN 0.107 nan 8.360 nan 0.000 0.513 48 S N 0.742 116.439 115.700 -0.006 0.000 2.596 48 S HA 0.028 4.498 4.470 0.000 0.000 0.260 48 S C 0.291 174.935 174.600 0.073 0.000 1.336 48 S CA -0.879 57.341 58.200 0.033 0.000 0.993 48 S CB 0.615 63.843 63.200 0.046 0.000 0.923 48 S HN -0.105 nan 8.310 nan 0.000 0.567 49 D N 0.267 120.637 120.400 -0.050 0.000 2.378 49 D HA 0.303 4.943 4.640 0.000 0.000 0.238 49 D C -0.223 175.992 176.300 -0.141 0.000 1.180 49 D CA 0.332 54.244 54.000 -0.146 0.000 0.895 49 D CB 0.166 40.842 40.800 -0.207 0.000 1.192 49 D HN 0.525 nan 8.370 nan 0.000 0.438 50 I N 1.620 122.050 120.570 -0.233 0.000 2.411 50 I HA 0.052 4.222 4.170 0.000 0.000 0.284 50 I C 1.214 177.318 176.117 -0.022 0.000 1.012 50 I CA -0.644 60.516 61.300 -0.233 0.000 1.119 50 I CB 1.959 39.761 38.000 -0.329 0.000 1.261 50 I HN 0.126 nan 8.210 nan 0.000 0.448 51 V N 6.377 126.356 119.914 0.110 0.000 2.453 51 V HA -0.099 4.021 4.120 0.000 0.000 0.247 51 V C 0.160 176.487 176.094 0.389 0.000 1.048 51 V CA 1.485 63.950 62.300 0.275 0.000 1.049 51 V CB -0.285 31.757 31.823 0.364 0.000 0.672 51 V HN 0.585 nan 8.190 nan 0.000 0.457 52 F N 0.317 120.270 119.950 0.006 0.000 2.653 52 F HA 0.559 5.086 4.527 0.000 0.000 0.327 52 F C -0.841 174.763 175.800 -0.327 0.000 1.195 52 F CA -1.697 56.110 58.000 -0.321 0.000 0.993 52 F CB 0.993 39.535 39.000 -0.764 0.000 1.259 52 F HN 0.185 nan 8.300 nan 0.000 0.478 53 H N 6.360 125.013 119.070 -0.695 0.000 2.511 53 H HA 0.550 5.106 4.556 0.000 0.000 0.328 53 H C -2.089 172.719 175.328 -0.866 0.000 1.044 53 H CA -0.744 54.977 56.048 -0.545 0.000 1.212 53 H CB 1.160 30.910 29.762 -0.020 0.000 1.428 53 H HN 0.509 nan 8.280 nan 0.000 0.483 54 F N 5.382 124.499 119.950 -1.388 0.000 2.496 54 F HA 0.329 4.857 4.527 0.000 0.000 0.341 54 F C -1.282 173.932 175.800 -0.976 0.000 1.134 54 F CA -0.433 56.836 58.000 -1.218 0.000 0.968 54 F CB 1.352 39.662 39.000 -1.150 0.000 1.205 54 F HN 0.660 nan 8.300 nan 0.000 0.436 55 Q N 5.951 124.949 119.800 -1.335 0.000 2.321 55 Q HA 0.626 4.966 4.340 0.000 0.000 0.270 55 Q C -1.944 173.443 176.000 -1.021 0.000 1.032 55 Q CA -0.796 54.396 55.803 -1.019 0.000 0.784 55 Q CB 2.285 30.560 28.738 -0.771 0.000 1.264 55 Q HN 0.566 nan 8.270 nan 0.000 0.448 56 V N 3.188 122.519 119.914 -0.971 0.000 2.417 56 V HA 0.313 4.433 4.120 0.000 0.000 0.291 56 V C -0.416 175.131 176.094 -0.910 0.000 1.024 56 V CA -0.854 60.812 62.300 -1.056 0.000 0.861 56 V CB 1.428 32.366 31.823 -1.474 0.000 0.985 56 V HN 0.897 nan 8.190 nan 0.000 0.436 57 C N 7.100 125.937 119.300 -0.771 0.000 2.184 57 C HA 0.550 5.010 4.460 0.000 0.000 0.328 57 C C 0.257 174.770 174.990 -0.795 0.000 1.081 57 C CA -1.034 57.465 59.018 -0.864 0.000 1.533 57 C CB -1.811 25.555 27.740 -0.623 0.000 1.905 57 C HN 0.671 nan 8.230 nan 0.000 0.439 58 F N 4.236 123.692 119.950 -0.822 0.000 2.579 58 F HA 0.314 4.841 4.527 0.000 0.000 0.397 58 F C 1.751 176.970 175.800 -0.968 0.000 1.027 58 F CA 2.238 59.588 58.000 -1.084 0.000 1.217 58 F CB 0.113 38.203 39.000 -1.518 0.000 0.986 58 F HN 0.956 nan 8.300 nan 0.000 0.551 59 G N 2.349 110.841 108.800 -0.513 0.000 2.205 59 G HA2 -0.367 3.593 3.960 0.000 0.000 0.261 59 G HA3 -0.367 3.593 3.960 0.000 0.000 0.261 59 G C 1.169 176.008 174.900 -0.102 0.000 0.980 59 G CA 0.754 45.776 45.100 -0.131 0.000 0.632 59 G HN 0.630 nan 8.290 nan 0.000 0.533 60 R N 0.005 120.383 120.500 -0.202 0.000 2.006 60 R HA 0.518 4.858 4.340 0.000 0.000 0.181 60 R C 1.331 177.549 176.300 -0.135 0.000 1.617 60 R CA 1.040 57.046 56.100 -0.157 0.000 1.276 60 R CB 0.243 30.421 30.300 -0.203 0.000 1.107 60 R HN 0.605 nan 8.270 nan 0.000 0.474 61 R N -1.078 119.300 120.500 -0.202 0.000 2.766 61 R HA 0.527 4.867 4.340 0.000 0.000 0.270 61 R C -1.644 174.486 176.300 -0.282 0.000 1.035 61 R CA -0.877 55.121 56.100 -0.170 0.000 0.911 61 R CB 1.367 31.589 30.300 -0.131 0.000 1.243 61 R HN -0.012 nan 8.270 nan 0.000 0.460 62 V N 1.106 120.859 119.914 -0.269 0.000 2.588 62 V HA 0.520 4.640 4.120 0.000 0.000 0.304 62 V C -0.807 175.052 176.094 -0.393 0.000 1.042 62 V CA -0.745 61.263 62.300 -0.486 0.000 0.877 62 V CB 2.025 33.465 31.823 -0.637 0.000 0.996 62 V HN 0.537 nan 8.190 nan 0.000 0.425 63 V N 5.867 125.488 119.914 -0.489 0.000 2.680 63 V HA 0.618 4.738 4.120 0.000 0.000 0.309 63 V C -0.286 175.566 176.094 -0.404 0.000 1.052 63 V CA -0.445 61.658 62.300 -0.329 0.000 0.908 63 V CB 1.984 33.650 31.823 -0.261 0.000 1.001 63 V HN 0.859 nan 8.190 nan 0.000 0.431 64 M N 4.140 123.636 119.600 -0.173 0.000 2.518 64 M HA 0.594 5.074 4.480 0.000 0.000 0.300 64 M C -0.638 175.716 176.300 0.089 0.000 1.175 64 M CA -0.335 54.865 55.300 -0.166 0.000 0.890 64 M CB 2.379 34.965 32.600 -0.023 0.000 1.710 64 M HN 0.720 nan 8.290 nan 0.000 0.453 65 N N -0.221 118.529 118.700 0.084 0.000 3.441 65 N HA 0.565 5.305 4.740 0.000 0.000 0.313 65 N C -2.047 173.680 175.510 0.363 0.000 1.526 65 N CA -0.395 52.868 53.050 0.356 0.000 0.871 65 N CB 1.792 40.494 38.487 0.359 0.000 1.779 65 N HN 0.727 nan 8.380 nan 0.000 0.529 66 S N -0.541 115.421 115.700 0.436 0.000 2.556 66 S HA 0.633 5.104 4.470 0.000 0.000 0.271 66 S C -1.244 173.402 174.600 0.076 0.000 1.135 66 S CA -0.862 57.501 58.200 0.272 0.000 0.858 66 S CB 2.490 65.889 63.200 0.331 0.000 1.114 66 S HN 0.626 nan 8.310 nan 0.000 0.468 67 R N 0.926 121.277 120.500 -0.249 0.000 2.337 67 R HA 0.435 4.775 4.340 0.000 0.000 0.319 67 R C -1.227 174.906 176.300 -0.279 0.000 0.954 67 R CA -0.224 55.542 56.100 -0.556 0.000 0.840 67 R CB 0.829 30.448 30.300 -1.134 0.000 1.164 67 R HN 0.829 nan 8.270 nan 0.000 0.472 68 E N 3.663 123.775 120.200 -0.145 0.000 2.165 68 E HA 0.166 4.516 4.350 0.000 0.000 0.266 68 E C -1.159 175.447 176.600 0.011 0.000 0.889 68 E CA -0.885 55.477 56.400 -0.064 0.000 0.756 68 E CB 1.280 31.025 29.700 0.074 0.000 1.131 68 E HN 0.545 nan 8.360 nan 0.000 0.411 69 Y N 1.967 122.231 120.300 -0.060 0.000 3.305 69 Y HA -0.289 4.261 4.550 0.000 0.000 0.212 69 Y C 1.251 177.105 175.900 -0.075 0.000 1.248 69 Y CA 1.353 59.423 58.100 -0.050 0.000 1.359 69 Y CB -1.705 36.740 38.460 -0.025 0.000 1.407 69 Y HN 1.033 nan 8.280 nan 0.000 0.572 70 G N -1.765 106.981 108.800 -0.091 0.000 2.184 70 G HA2 -0.026 3.934 3.960 0.000 0.000 0.264 70 G HA3 -0.026 3.934 3.960 0.000 0.000 0.264 70 G C 0.193 174.995 174.900 -0.163 0.000 0.975 70 G CA 0.096 45.121 45.100 -0.125 0.000 0.642 70 G HN 1.610 nan 8.290 nan 0.000 0.536 71 A N -0.670 122.067 122.820 -0.137 0.000 2.331 71 A HA 0.666 4.986 4.320 0.000 0.000 0.320 71 A C -0.187 177.317 177.584 -0.133 0.000 1.138 71 A CA -0.670 51.310 52.037 -0.095 0.000 0.790 71 A CB 0.789 19.803 19.000 0.025 0.000 1.206 71 A HN 0.557 nan 8.150 nan 0.000 0.470 72 W N 2.697 124.000 121.300 0.005 0.000 2.190 72 W HA 0.322 4.982 4.660 0.000 0.000 0.330 72 W C 0.864 177.400 176.519 0.029 0.000 1.299 72 W CA -0.044 57.296 57.345 -0.007 0.000 1.215 72 W CB 0.851 30.285 29.460 -0.044 0.000 1.147 72 W HN 0.548 nan 8.180 nan 0.000 0.563 73 K N 0.964 121.552 120.400 0.313 0.000 2.580 73 K HA 0.184 4.504 4.320 0.000 0.000 0.287 73 K C -0.113 176.614 176.600 0.211 0.000 1.005 73 K CA -0.829 55.591 56.287 0.221 0.000 1.200 73 K CB -0.281 32.341 32.500 0.203 0.000 1.568 73 K HN 0.301 nan 8.250 nan 0.000 0.685 74 Q N 2.668 122.572 119.800 0.174 0.000 2.263 74 Q HA -0.054 4.286 4.340 0.000 0.000 0.270 74 Q C -0.269 175.838 176.000 0.177 0.000 1.104 74 Q CA 0.412 56.300 55.803 0.143 0.000 0.909 74 Q CB 0.380 29.182 28.738 0.108 0.000 1.214 74 Q HN 0.302 nan 8.270 nan 0.000 0.400 75 Q N 2.459 122.339 119.800 0.132 0.000 2.314 75 Q HA 0.253 4.593 4.340 0.000 0.000 0.258 75 Q C -1.185 174.886 176.000 0.119 0.000 0.954 75 Q CA -0.257 55.617 55.803 0.118 0.000 0.890 75 Q CB 0.949 29.699 28.738 0.021 0.000 1.210 75 Q HN 0.369 nan 8.270 nan 0.000 0.410 76 V N 4.180 124.190 119.914 0.159 0.000 2.459 76 V HA 0.358 4.478 4.120 0.000 0.000 0.295 76 V C -0.450 175.689 176.094 0.076 0.000 1.029 76 V CA -0.560 61.830 62.300 0.150 0.000 0.874 76 V CB 1.622 33.606 31.823 0.268 0.000 0.985 76 V HN 0.842 nan 8.190 nan 0.000 0.438 77 E N 2.348 122.577 120.200 0.049 0.000 2.199 77 E HA 0.634 4.984 4.350 0.000 0.000 0.269 77 E C -1.177 175.447 176.600 0.039 0.000 0.899 77 E CA -0.234 56.169 56.400 0.005 0.000 0.772 77 E CB 2.026 31.716 29.700 -0.016 0.000 1.155 77 E HN 0.669 nan 8.360 nan 0.000 0.408 78 S N 3.009 118.729 115.700 0.034 0.000 2.536 78 S HA 0.380 4.850 4.470 0.000 0.000 0.287 78 S C -0.119 174.530 174.600 0.082 0.000 1.101 78 S CA -0.599 57.668 58.200 0.111 0.000 0.950 78 S CB 1.489 64.857 63.200 0.281 0.000 1.056 78 S HN 0.482 nan 8.310 nan 0.000 0.481 79 K N 2.055 122.503 120.400 0.080 0.000 2.358 79 K HA 0.331 4.651 4.320 0.000 0.000 0.197 79 K C 0.277 176.927 176.600 0.084 0.000 1.025 79 K CA -0.063 56.256 56.287 0.053 0.000 1.104 79 K CB -0.069 32.449 32.500 0.029 0.000 0.855 79 K HN 0.572 nan 8.250 nan 0.000 0.531 80 N N 1.291 120.066 118.700 0.126 0.000 2.447 80 N HA -0.059 4.681 4.740 0.000 0.000 0.263 80 N C -0.791 174.821 175.510 0.170 0.000 1.226 80 N CA 0.388 53.489 53.050 0.084 0.000 0.906 80 N CB 0.410 38.873 38.487 -0.040 0.000 1.060 80 N HN -0.087 nan 8.380 nan 0.000 0.468 81 M N 6.924 126.601 119.600 0.127 0.000 2.126 81 M HA 0.402 4.882 4.480 0.000 0.000 0.217 81 M C -2.091 174.321 176.300 0.187 0.000 0.873 81 M CA -1.681 53.747 55.300 0.214 0.000 0.707 81 M CB 1.402 34.112 32.600 0.182 0.000 1.515 81 M HN 0.376 nan 8.290 nan 0.000 0.369 82 P HA 0.026 nan 4.420 nan 0.000 0.233 82 P C -0.109 177.207 177.300 0.026 0.000 1.167 82 P CA 0.520 63.603 63.100 -0.028 0.000 0.770 82 P CB -0.144 31.444 31.700 -0.186 0.000 0.837 83 F N 1.072 121.169 119.950 0.245 0.000 2.518 83 F HA 0.119 4.646 4.527 0.000 0.000 0.359 83 F C 1.356 177.396 175.800 0.400 0.000 1.118 83 F CA 0.290 58.509 58.000 0.365 0.000 1.287 83 F CB 0.148 39.459 39.000 0.519 0.000 1.132 83 F HN -0.167 nan 8.300 nan 0.000 0.587 84 Q N 2.040 122.108 119.800 0.448 0.000 2.293 84 Q HA 0.149 4.489 4.340 0.000 0.000 0.261 84 Q C -0.772 175.042 176.000 -0.311 0.000 0.960 84 Q CA -0.845 55.016 55.803 0.097 0.000 0.882 84 Q CB 1.601 30.370 28.738 0.052 0.000 1.275 84 Q HN 0.501 nan 8.270 nan 0.000 0.445 85 D N 0.893 120.733 120.400 -0.934 0.000 2.533 85 D HA 0.036 4.676 4.640 0.000 0.000 0.236 85 D C 0.907 176.856 176.300 -0.586 0.000 1.137 85 D CA 1.595 54.727 54.000 -1.447 0.000 0.867 85 D CB 0.472 40.682 40.800 -0.984 0.000 1.170 85 D HN 0.792 nan 8.370 nan 0.000 0.474 86 G N 3.189 111.729 108.800 -0.434 0.000 2.258 86 G HA2 -0.255 3.705 3.960 0.000 0.000 0.274 86 G HA3 -0.255 3.705 3.960 0.000 0.000 0.274 86 G C 0.155 174.988 174.900 -0.113 0.000 1.021 86 G CA 0.405 45.391 45.100 -0.191 0.000 0.798 86 G HN 0.561 nan 8.290 nan 0.000 0.507 87 Q N -0.450 119.307 119.800 -0.071 0.000 2.348 87 Q HA 0.426 4.766 4.340 0.000 0.000 0.271 87 Q C -0.005 176.033 176.000 0.063 0.000 1.067 87 Q CA -0.794 55.012 55.803 0.005 0.000 0.839 87 Q CB 1.716 30.477 28.738 0.038 0.000 1.354 87 Q HN 0.483 nan 8.270 nan 0.000 0.447 88 E N 1.551 121.759 120.200 0.013 0.000 2.383 88 E HA 0.262 4.612 4.350 0.000 0.000 0.264 88 E C -0.947 175.690 176.600 0.061 0.000 1.050 88 E CA 0.006 56.364 56.400 -0.069 0.000 0.896 88 E CB 0.503 30.152 29.700 -0.085 0.000 0.982 88 E HN 0.337 nan 8.360 nan 0.000 0.424 89 F N -0.085 119.966 119.950 0.168 0.000 2.593 89 F HA 0.526 5.054 4.527 0.000 0.000 0.320 89 F C -0.562 175.346 175.800 0.180 0.000 1.060 89 F CA -1.402 56.733 58.000 0.224 0.000 0.940 89 F CB 1.035 40.315 39.000 0.467 0.000 1.268 89 F HN 0.242 nan 8.300 nan 0.000 0.475 90 E N 2.421 122.870 120.200 0.415 0.000 2.145 90 E HA 0.543 4.893 4.350 0.000 0.000 0.262 90 E C -2.166 174.627 176.600 0.322 0.000 0.883 90 E CA -0.851 55.719 56.400 0.283 0.000 0.748 90 E CB 1.591 31.371 29.700 0.134 0.000 1.140 90 E HN 0.807 nan 8.360 nan 0.000 0.417 91 L N 4.483 125.933 121.223 0.378 0.000 2.305 91 L HA 0.547 4.887 4.340 0.000 0.000 0.284 91 L C -1.196 175.759 176.870 0.142 0.000 1.013 91 L CA -0.211 54.786 54.840 0.263 0.000 0.819 91 L CB 1.668 43.940 42.059 0.354 0.000 1.227 91 L HN 0.554 nan 8.230 nan 0.000 0.417 92 S N 5.125 120.869 115.700 0.073 0.000 2.561 92 S HA 0.738 5.208 4.470 0.000 0.000 0.303 92 S C -0.619 173.999 174.600 0.031 0.000 1.110 92 S CA -0.657 57.568 58.200 0.042 0.000 1.034 92 S CB 1.080 64.297 63.200 0.028 0.000 1.010 92 S HN 0.499 nan 8.310 nan 0.000 0.482 93 I N 2.732 123.335 120.570 0.054 0.000 2.355 93 I HA 0.359 4.529 4.170 0.000 0.000 0.288 93 I C -0.036 176.164 176.117 0.138 0.000 0.999 93 I CA -0.293 61.062 61.300 0.092 0.000 1.163 93 I CB 1.800 39.896 38.000 0.161 0.000 1.316 93 I HN 0.580 nan 8.210 nan 0.000 0.454 94 S N 4.830 120.604 115.700 0.124 0.000 2.489 94 S HA 0.476 4.946 4.470 0.000 0.000 0.291 94 S C -0.156 174.544 174.600 0.166 0.000 1.151 94 S CA -0.605 57.662 58.200 0.112 0.000 1.082 94 S CB 1.928 65.161 63.200 0.055 0.000 1.019 94 S HN 0.295 nan 8.310 nan 0.000 0.492 95 V N 5.348 125.349 119.914 0.145 0.000 2.334 95 V HA 0.310 4.430 4.120 0.000 0.000 0.267 95 V C 0.036 176.158 176.094 0.047 0.000 1.040 95 V CA -0.304 62.063 62.300 0.112 0.000 0.866 95 V CB -0.160 31.731 31.823 0.113 0.000 1.019 95 V HN 0.688 nan 8.190 nan 0.000 0.468 96 L N 6.469 127.705 121.223 0.023 0.000 2.400 96 L HA 0.404 4.744 4.340 0.000 0.000 0.264 96 L C -1.230 175.685 176.870 0.074 0.000 1.061 96 L CA -1.842 53.009 54.840 0.017 0.000 0.799 96 L CB 1.285 43.330 42.059 -0.024 0.000 1.240 96 L HN 0.318 nan 8.230 nan 0.000 0.461 97 P HA -0.151 nan 4.420 nan 0.000 0.216 97 P C 0.454 177.816 177.300 0.103 0.000 1.150 97 P CA 1.197 64.322 63.100 0.042 0.000 0.837 97 P CB 0.081 31.788 31.700 0.011 0.000 0.786 98 D N -1.561 118.869 120.400 0.049 0.000 2.389 98 D HA 0.028 4.668 4.640 0.000 0.000 0.206 98 D C 0.733 176.910 176.300 -0.205 0.000 1.055 98 D CA 0.467 54.475 54.000 0.013 0.000 0.856 98 D CB 0.212 40.990 40.800 -0.035 0.000 0.957 98 D HN 0.273 nan 8.370 nan 0.000 0.509 99 K N -1.454 118.667 120.400 -0.465 0.000 2.755 99 K HA 0.191 4.511 4.320 0.000 0.000 0.294 99 K C -1.778 174.376 176.600 -0.743 0.000 1.060 99 K CA -0.784 54.946 56.287 -0.929 0.000 0.845 99 K CB 0.225 32.492 32.500 -0.388 0.000 1.539 99 K HN -0.167 nan 8.250 nan 0.000 0.379 100 Y N 0.957 120.988 120.300 -0.448 0.000 2.334 100 Y HA 0.336 4.886 4.550 0.000 0.000 0.328 100 Y C 0.239 176.041 175.900 -0.163 0.000 1.130 100 Y CA -0.236 57.699 58.100 -0.274 0.000 1.163 100 Y CB 1.873 40.000 38.460 -0.555 0.000 1.207 100 Y HN 0.529 nan 8.280 nan 0.000 0.471 101 Q N 2.268 122.112 119.800 0.073 0.000 2.331 101 Q HA 0.652 4.992 4.340 0.000 0.000 0.267 101 Q C -1.957 174.080 176.000 0.062 0.000 1.006 101 Q CA -0.755 55.082 55.803 0.056 0.000 0.818 101 Q CB 1.379 30.134 28.738 0.028 0.000 1.276 101 Q HN 0.586 nan 8.270 nan 0.000 0.450 102 V N 5.419 125.384 119.914 0.084 0.000 2.370 102 V HA 0.431 4.551 4.120 0.000 0.000 0.283 102 V C -0.127 176.008 176.094 0.068 0.000 1.023 102 V CA -0.562 61.777 62.300 0.064 0.000 0.857 102 V CB 1.304 33.181 31.823 0.090 0.000 0.985 102 V HN 0.847 nan 8.190 nan 0.000 0.443 103 M N 4.968 124.585 119.600 0.029 0.000 2.336 103 M HA 0.570 5.050 4.480 0.000 0.000 0.342 103 M C -0.888 175.411 176.300 -0.002 0.000 1.128 103 M CA -0.624 54.678 55.300 0.002 0.000 1.016 103 M CB 1.869 34.470 32.600 0.001 0.000 1.665 103 M HN 0.319 nan 8.290 nan 0.000 0.445 104 V N 3.315 123.192 119.914 -0.062 0.000 2.378 104 V HA 0.278 4.398 4.120 0.000 0.000 0.288 104 V C 0.230 176.273 176.094 -0.086 0.000 1.016 104 V CA -0.650 61.571 62.300 -0.132 0.000 0.840 104 V CB 0.913 32.490 31.823 -0.411 0.000 0.994 104 V HN 1.057 nan 8.190 nan 0.000 0.431 105 N N 3.888 122.588 118.700 0.001 0.000 2.727 105 N HA -0.220 4.520 4.740 0.000 0.000 0.249 105 N C 1.066 176.576 175.510 -0.001 0.000 1.048 105 N CA 0.552 53.615 53.050 0.022 0.000 0.714 105 N CB -0.830 37.667 38.487 0.017 0.000 0.959 105 N HN 1.410 nan 8.380 nan 0.000 0.544 106 G N -0.494 108.306 108.800 -0.000 0.000 2.162 106 G HA2 -0.389 3.571 3.960 0.000 0.000 0.260 106 G HA3 -0.389 3.571 3.960 0.000 0.000 0.260 106 G C -0.198 174.688 174.900 -0.023 0.000 0.976 106 G CA 0.700 45.796 45.100 -0.007 0.000 0.655 106 G HN 0.684 nan 8.290 nan 0.000 0.533 107 Q N 0.447 120.221 119.800 -0.043 0.000 2.331 107 Q HA 0.622 4.962 4.340 0.000 0.000 0.267 107 Q C 0.017 175.970 176.000 -0.078 0.000 1.006 107 Q CA -0.268 55.500 55.803 -0.059 0.000 0.818 107 Q CB 1.458 30.152 28.738 -0.073 0.000 1.276 107 Q HN 0.275 nan 8.270 nan 0.000 0.450 108 S N 2.212 117.871 115.700 -0.068 0.000 2.544 108 S HA 0.083 4.553 4.470 0.000 0.000 0.290 108 S C 0.136 174.646 174.600 -0.151 0.000 1.276 108 S CA 0.334 58.489 58.200 -0.075 0.000 1.075 108 S CB 0.325 63.494 63.200 -0.051 0.000 0.849 108 S HN 0.726 nan 8.310 nan 0.000 0.494 109 S N 3.651 119.219 115.700 -0.220 0.000 2.663 109 S HA 0.318 4.788 4.470 0.000 0.000 0.247 109 S C -1.046 173.059 174.600 -0.826 0.000 1.074 109 S CA -0.138 57.719 58.200 -0.572 0.000 0.955 109 S CB 0.290 63.040 63.200 -0.750 0.000 0.901 109 S HN 0.783 nan 8.310 nan 0.000 0.505 110 Y N 1.216 121.561 120.300 0.073 0.000 2.581 110 Y HA 0.599 5.150 4.550 0.000 0.000 0.337 110 Y C -0.238 175.725 175.900 0.105 0.000 1.108 110 Y CA -1.308 56.866 58.100 0.123 0.000 1.033 110 Y CB 1.305 39.904 38.460 0.232 0.000 1.318 110 Y HN 0.024 nan 8.280 nan 0.000 0.459 111 T N -1.173 113.554 114.554 0.288 0.000 2.903 111 T HA 0.775 5.125 4.350 0.000 0.000 0.299 111 T C -1.762 173.104 174.700 0.277 0.000 1.093 111 T CA -0.757 61.457 62.100 0.190 0.000 1.002 111 T CB 2.369 71.284 68.868 0.079 0.000 1.127 111 T HN 0.571 nan 8.240 nan 0.000 0.488 112 F N 1.373 121.319 119.950 -0.006 0.000 2.653 112 F HA 0.410 4.937 4.527 0.000 0.000 0.327 112 F C -1.245 174.483 175.800 -0.120 0.000 1.195 112 F CA -0.772 57.233 58.000 0.009 0.000 0.993 112 F CB 1.406 40.439 39.000 0.056 0.000 1.259 112 F HN 0.579 nan 8.300 nan 0.000 0.478 113 D N 4.891 125.028 120.400 -0.438 0.000 2.425 113 D HA 0.055 4.695 4.640 0.000 0.000 0.247 113 D C 0.205 176.271 176.300 -0.389 0.000 1.147 113 D CA 0.410 54.166 54.000 -0.407 0.000 0.879 113 D CB 0.398 41.021 40.800 -0.296 0.000 1.179 113 D HN 0.418 nan 8.370 nan 0.000 0.456 114 H N 2.267 121.257 119.070 -0.134 0.000 3.034 114 H HA 0.022 4.579 4.556 0.000 0.000 0.324 114 H C 1.149 176.478 175.328 0.000 0.000 1.015 114 H CA 0.724 56.756 56.048 -0.026 0.000 1.429 114 H CB 0.852 30.556 29.762 -0.097 0.000 1.429 114 H HN 0.387 nan 8.280 nan 0.000 0.585 115 R N 2.097 122.748 120.500 0.252 0.000 2.279 115 R HA 0.334 4.674 4.340 0.000 0.000 0.195 115 R C 0.192 176.597 176.300 0.176 0.000 0.905 115 R CA 0.371 56.575 56.100 0.173 0.000 1.044 115 R CB 0.973 31.405 30.300 0.222 0.000 1.056 115 R HN 0.411 nan 8.270 nan 0.000 0.535 116 I N 2.165 122.866 120.570 0.218 0.000 2.686 116 I HA 0.149 4.319 4.170 0.000 0.000 0.295 116 I C -0.547 175.636 176.117 0.111 0.000 1.114 116 I CA -1.261 60.132 61.300 0.155 0.000 1.038 116 I CB 2.275 40.375 38.000 0.166 0.000 1.238 116 I HN -0.043 nan 8.210 nan 0.000 0.420 117 K N 5.380 125.800 120.400 0.033 0.000 2.489 117 K HA 0.126 4.446 4.320 0.000 0.000 0.278 117 K C -2.230 174.343 176.600 -0.046 0.000 1.000 117 K CA -0.773 55.474 56.287 -0.068 0.000 1.012 117 K CB 0.710 33.182 32.500 -0.047 0.000 0.903 117 K HN 0.185 nan 8.250 nan 0.000 0.485 118 P HA -0.140 nan 4.420 nan 0.000 0.219 118 P C 0.316 177.640 177.300 0.039 0.000 1.146 118 P CA 1.208 64.300 63.100 -0.013 0.000 0.808 118 P CB 0.160 31.772 31.700 -0.147 0.000 0.779 119 E N -0.527 119.671 120.200 -0.004 0.000 2.409 119 E HA -0.061 4.290 4.350 0.000 0.000 0.198 119 E C 1.946 178.571 176.600 0.041 0.000 1.024 119 E CA 0.955 57.366 56.400 0.019 0.000 0.861 119 E CB -0.845 28.857 29.700 0.003 0.000 0.788 119 E HN 0.217 nan 8.360 nan 0.000 0.521 120 A N 0.274 123.127 122.820 0.056 0.000 2.119 120 A HA 0.036 4.357 4.320 0.000 0.000 0.216 120 A C 0.992 178.624 177.584 0.080 0.000 1.152 120 A CA -0.002 52.072 52.037 0.062 0.000 0.708 120 A CB 0.154 19.194 19.000 0.066 0.000 0.805 120 A HN 0.062 nan 8.150 nan 0.000 0.460 121 V N 0.749 120.726 119.914 0.105 0.000 2.655 121 V HA 0.055 4.175 4.120 0.000 0.000 0.300 121 V C 1.049 177.189 176.094 0.076 0.000 1.044 121 V CA 0.692 63.059 62.300 0.111 0.000 1.095 121 V CB 1.079 32.964 31.823 0.103 0.000 0.952 121 V HN 0.488 nan 8.190 nan 0.000 0.485 122 K N 3.243 123.691 120.400 0.080 0.000 2.491 122 K HA 0.370 4.690 4.320 0.000 0.000 0.211 122 K C -0.086 176.549 176.600 0.057 0.000 1.210 122 K CA -0.052 56.271 56.287 0.060 0.000 1.003 122 K CB 0.917 33.443 32.500 0.043 0.000 1.009 122 K HN 0.588 nan 8.250 nan 0.000 0.577 123 M N 1.318 120.967 119.600 0.083 0.000 2.520 123 M HA 0.307 4.787 4.480 0.000 0.000 0.280 123 M C -2.104 174.280 176.300 0.141 0.000 1.232 123 M CA -0.630 54.714 55.300 0.073 0.000 0.892 123 M CB 2.339 34.952 32.600 0.022 0.000 1.728 123 M HN -0.256 nan 8.290 nan 0.000 0.475 124 V N 3.145 123.134 119.914 0.124 0.000 2.588 124 V HA 0.521 4.642 4.120 0.000 0.000 0.304 124 V C -0.857 175.341 176.094 0.173 0.000 1.042 124 V CA -0.565 61.885 62.300 0.250 0.000 0.877 124 V CB 1.970 33.988 31.823 0.326 0.000 0.996 124 V HN 0.893 nan 8.190 nan 0.000 0.425 125 Q N 3.150 123.130 119.800 0.299 0.000 2.340 125 Q HA 0.738 5.078 4.340 0.000 0.000 0.268 125 Q C -1.937 174.299 176.000 0.394 0.000 1.031 125 Q CA -0.474 55.450 55.803 0.202 0.000 0.804 125 Q CB 2.320 31.119 28.738 0.101 0.000 1.286 125 Q HN 0.582 nan 8.270 nan 0.000 0.448 126 V N 6.029 126.174 119.914 0.385 0.000 2.409 126 V HA 0.643 4.763 4.120 0.000 0.000 0.291 126 V C -0.483 175.941 176.094 0.549 0.000 1.020 126 V CA -0.493 62.093 62.300 0.476 0.000 0.848 126 V CB 0.792 32.876 31.823 0.433 0.000 0.990 126 V HN 0.816 nan 8.190 nan 0.000 0.430 127 W N 4.363 125.753 121.300 0.150 0.000 3.019 127 W HA 0.794 5.454 4.660 0.000 0.000 0.412 127 W C -0.477 176.108 176.519 0.110 0.000 1.087 127 W CA -0.908 56.510 57.345 0.121 0.000 1.170 127 W CB 0.967 30.481 29.460 0.089 0.000 1.483 127 W HN 0.615 nan 8.180 nan 0.000 0.606 128 R N -0.371 120.223 120.500 0.158 0.000 4.192 128 R HA -0.160 4.180 4.340 0.000 0.000 0.226 128 R C -0.306 176.056 176.300 0.103 0.000 0.241 128 R CA 0.675 56.751 56.100 -0.041 0.000 0.826 128 R CB -1.842 28.274 30.300 -0.307 0.000 1.130 128 R HN 0.620 nan 8.270 nan 0.000 0.493 129 D N 2.418 122.881 120.400 0.105 0.000 2.767 129 D HA 0.306 4.946 4.640 0.000 0.000 0.231 129 D C 0.490 176.883 176.300 0.155 0.000 1.105 129 D CA 0.463 54.542 54.000 0.132 0.000 1.024 129 D CB -0.900 39.974 40.800 0.124 0.000 1.123 129 D HN 0.263 nan 8.370 nan 0.000 0.470 130 I N -3.039 117.631 120.570 0.167 0.000 3.095 130 I HA 0.438 4.608 4.170 0.000 0.000 0.310 130 I C -0.406 175.784 176.117 0.123 0.000 1.196 130 I CA -1.141 60.262 61.300 0.173 0.000 0.985 130 I CB 2.179 40.361 38.000 0.303 0.000 1.250 130 I HN -0.178 nan 8.210 nan 0.000 0.446 131 S N 3.301 119.043 115.700 0.070 0.000 2.475 131 S HA 0.782 5.252 4.470 0.000 0.000 0.298 131 S C -0.806 173.803 174.600 0.016 0.000 1.119 131 S CA -0.669 57.553 58.200 0.038 0.000 1.085 131 S CB 1.703 64.906 63.200 0.005 0.000 1.028 131 S HN 0.703 nan 8.310 nan 0.000 0.489 132 L N 3.125 124.359 121.223 0.019 0.000 2.287 132 L HA 0.543 4.883 4.340 0.000 0.000 0.287 132 L C 1.098 177.941 176.870 -0.045 0.000 1.022 132 L CA 0.123 54.959 54.840 -0.007 0.000 0.814 132 L CB 1.626 43.685 42.059 -0.000 0.000 1.217 132 L HN 1.073 nan 8.230 nan 0.000 0.420 133 T N 0.320 114.839 114.554 -0.058 0.000 3.000 133 T HA 0.304 4.654 4.350 0.000 0.000 0.248 133 T C 0.531 175.208 174.700 -0.039 0.000 1.034 133 T CA -0.062 62.007 62.100 -0.051 0.000 1.060 133 T CB 0.184 69.017 68.868 -0.059 0.000 0.983 133 T HN 0.289 nan 8.240 nan 0.000 0.482 134 K N 0.198 120.583 120.400 -0.025 0.000 2.550 134 K HA 0.610 4.930 4.320 0.000 0.000 0.252 134 K C -2.483 174.156 176.600 0.065 0.000 0.943 134 K CA -0.941 55.349 56.287 0.005 0.000 0.806 134 K CB 1.906 34.406 32.500 -0.000 0.000 1.289 134 K HN 0.177 nan 8.250 nan 0.000 0.435 135 F N 4.614 124.508 119.950 -0.092 0.000 2.562 135 F HA 0.539 5.066 4.527 0.000 0.000 0.319 135 F C -1.459 174.362 175.800 0.034 0.000 1.154 135 F CA -0.426 57.550 58.000 -0.040 0.000 0.931 135 F CB 1.325 40.229 39.000 -0.161 0.000 1.198 135 F HN 0.557 nan 8.300 nan 0.000 0.444 136 N N 5.402 123.797 118.700 -0.508 0.000 2.287 136 N HA 0.529 5.269 4.740 0.000 0.000 0.289 136 N C -2.293 172.969 175.510 -0.412 0.000 1.066 136 N CA -0.359 52.521 53.050 -0.284 0.000 0.841 136 N CB 2.639 41.058 38.487 -0.112 0.000 1.599 136 N HN 0.413 nan 8.380 nan 0.000 0.476 137 V N 2.324 122.087 119.914 -0.251 0.000 2.417 137 V HA 0.311 4.431 4.120 0.000 0.000 0.291 137 V C 0.331 176.191 176.094 -0.390 0.000 1.024 137 V CA -0.784 61.302 62.300 -0.357 0.000 0.861 137 V CB 1.298 32.900 31.823 -0.369 0.000 0.985 137 V HN 0.759 nan 8.190 nan 0.000 0.436 138 S N 4.659 120.145 115.700 -0.358 0.000 2.448 138 S HA 0.414 4.884 4.470 0.000 0.000 0.279 138 S C -0.684 173.719 174.600 -0.329 0.000 1.195 138 S CA -0.227 57.833 58.200 -0.234 0.000 1.051 138 S CB -0.073 63.051 63.200 -0.128 0.000 0.948 138 S HN 0.559 nan 8.310 nan 0.000 0.493 139 Y N 3.510 123.814 120.300 0.007 0.000 2.631 139 Y HA 0.425 4.975 4.550 0.000 0.000 0.361 139 Y C 0.503 176.408 175.900 0.009 0.000 0.941 139 Y CA -0.629 57.477 58.100 0.010 0.000 1.327 139 Y CB 0.449 38.918 38.460 0.015 0.000 1.299 139 Y HN 0.599 nan 8.280 nan 0.000 0.578 140 L N 0.081 121.362 121.223 0.096 0.000 2.513 140 L HA 0.223 4.563 4.340 0.000 0.000 0.222 140 L C 0.584 177.486 176.870 0.053 0.000 1.096 140 L CA 0.672 55.553 54.840 0.067 0.000 0.857 140 L CB 0.032 42.114 42.059 0.038 0.000 1.026 140 L HN 0.052 nan 8.230 nan 0.000 0.469 141 K N -0.437 119.993 120.400 0.051 0.000 2.166 141 K HA 0.648 4.968 4.320 0.000 0.000 0.245 141 K C 0.480 177.110 176.600 0.050 0.000 0.967 141 K CA -0.649 55.661 56.287 0.039 0.000 0.863 141 K CB 1.079 33.593 32.500 0.023 0.000 1.107 141 K HN -0.041 nan 8.250 nan 0.000 0.436 142 R N 0.000 120.522 120.500 0.036 0.000 2.786 142 R HA 0.000 4.340 4.340 0.000 0.000 0.208 142 R CA 0.000 56.121 56.100 0.035 0.000 0.921 142 R CB 0.000 30.314 30.300 0.023 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535