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 1i9r_1_X DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VVKPGASVKL ScKASGYIFT SYYMYWVKQA PGQGLEWIGE DATA SEQUENCE INPSNGDTNF NEKFKSKATL TVDKSASTAY MELSSLRSED TAVYYcTRSD DATA SEQUENCE GRNDMDSWGQ GTLVTVSSAS TKGPSVFPLA PSSKSTSGGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.017 176.000 0.029 0.000 1.003 1 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 2 V N 3.055 122.976 119.914 0.012 0.000 2.405 2 V HA 0.321 4.442 4.120 0.000 0.000 0.264 2 V C -0.516 175.590 176.094 0.020 0.000 1.048 2 V CA 0.612 62.933 62.300 0.034 0.000 0.966 2 V CB 0.748 32.504 31.823 -0.112 0.000 1.015 2 V HN 0.779 nan 8.190 nan 0.000 0.477 3 Q N 6.303 126.153 119.800 0.083 0.000 2.423 3 Q HA 0.710 5.050 4.340 0.000 0.000 0.278 3 Q C -1.844 174.206 176.000 0.083 0.000 1.097 3 Q CA -1.078 54.758 55.803 0.054 0.000 0.809 3 Q CB 2.616 31.373 28.738 0.033 0.000 1.391 3 Q HN 0.648 nan 8.270 nan 0.000 0.428 4 L N 2.280 123.531 121.223 0.047 0.000 2.316 4 L HA 0.522 4.862 4.340 0.000 0.000 0.280 4 L C -1.034 175.848 176.870 0.020 0.000 1.006 4 L CA -1.185 53.675 54.840 0.033 0.000 0.836 4 L CB 2.007 44.062 42.059 -0.007 0.000 1.221 4 L HN 0.545 nan 8.230 nan 0.000 0.418 5 V N 3.350 123.268 119.914 0.008 0.000 2.277 5 V HA 0.236 4.356 4.120 0.000 0.000 0.269 5 V C 0.319 176.419 176.094 0.011 0.000 1.036 5 V CA -0.534 61.775 62.300 0.015 0.000 0.821 5 V CB 1.030 32.858 31.823 0.008 0.000 1.052 5 V HN 0.770 nan 8.190 nan 0.000 0.462 6 Q N 2.150 121.972 119.800 0.038 0.000 2.492 6 Q HA 0.292 4.632 4.340 0.000 0.000 0.238 6 Q C 0.916 176.954 176.000 0.063 0.000 1.045 6 Q CA 0.191 56.030 55.803 0.060 0.000 0.934 6 Q CB 0.854 29.657 28.738 0.108 0.000 1.276 6 Q HN 0.952 nan 8.270 nan 0.000 0.521 7 S N 0.161 115.909 115.700 0.080 0.000 2.641 7 S HA 0.503 4.973 4.470 0.000 0.000 0.261 7 S C 0.396 175.040 174.600 0.072 0.000 1.257 7 S CA -0.510 57.732 58.200 0.070 0.000 0.983 7 S CB 0.773 64.022 63.200 0.080 0.000 0.990 7 S HN 0.716 nan 8.310 nan 0.000 0.572 8 G N -0.142 108.695 108.800 0.061 0.000 2.594 8 G HA2 0.495 4.455 3.960 0.000 0.000 0.243 8 G HA3 0.495 4.455 3.960 0.000 0.000 0.243 8 G C 0.314 175.251 174.900 0.061 0.000 1.229 8 G CA -0.329 44.804 45.100 0.055 0.000 0.843 8 G HN 1.221 nan 8.290 nan 0.000 0.578 9 A N 0.589 123.442 122.820 0.055 0.000 2.507 9 A HA 0.491 4.811 4.320 0.000 0.000 0.235 9 A C 0.282 177.900 177.584 0.057 0.000 1.070 9 A CA 0.368 52.438 52.037 0.056 0.000 0.768 9 A CB 0.363 19.389 19.000 0.043 0.000 1.011 9 A HN 0.647 nan 8.150 nan 0.000 0.502 10 E N -0.386 119.851 120.200 0.062 0.000 2.272 10 E HA 0.536 4.886 4.350 0.000 0.000 0.269 10 E C -1.449 175.196 176.600 0.074 0.000 0.877 10 E CA -0.409 56.028 56.400 0.061 0.000 0.755 10 E CB 2.125 31.854 29.700 0.048 0.000 1.192 10 E HN 0.435 nan 8.360 nan 0.000 0.422 11 V N 2.930 122.897 119.914 0.089 0.000 2.384 11 V HA 0.706 4.826 4.120 0.000 0.000 0.287 11 V C -0.628 175.539 176.094 0.123 0.000 1.020 11 V CA -0.845 61.535 62.300 0.134 0.000 0.850 11 V CB 1.340 33.279 31.823 0.192 0.000 0.987 11 V HN 0.441 nan 8.190 nan 0.000 0.436 12 V N 4.795 124.782 119.914 0.120 0.000 2.971 12 V HA 0.673 4.793 4.120 0.000 0.000 0.309 12 V C -0.824 175.317 176.094 0.078 0.000 1.130 12 V CA -0.934 61.414 62.300 0.081 0.000 0.964 12 V CB 2.665 34.517 31.823 0.048 0.000 1.029 12 V HN 0.997 nan 8.190 nan 0.000 0.427 13 K N 6.081 126.507 120.400 0.045 0.000 2.295 13 K HA 0.526 4.846 4.320 0.000 0.000 0.270 13 K C -2.675 173.937 176.600 0.020 0.000 1.011 13 K CA -1.768 54.533 56.287 0.024 0.000 0.953 13 K CB -0.388 32.111 32.500 -0.003 0.000 0.956 13 K HN 0.390 nan 8.250 nan 0.000 0.477 14 P HA -0.086 nan 4.420 nan 0.000 0.269 14 P C 0.900 178.202 177.300 0.002 0.000 1.205 14 P CA 1.336 64.443 63.100 0.013 0.000 0.780 14 P CB 0.321 32.025 31.700 0.008 0.000 0.858 15 G N -0.156 108.643 108.800 -0.002 0.000 2.353 15 G HA2 -0.308 3.652 3.960 0.000 0.000 0.258 15 G HA3 -0.308 3.652 3.960 0.000 0.000 0.258 15 G C 0.698 175.590 174.900 -0.012 0.000 1.013 15 G CA 0.523 45.617 45.100 -0.009 0.000 0.622 15 G HN 0.866 nan 8.290 nan 0.000 0.535 16 A N -0.537 122.279 122.820 -0.007 0.000 2.251 16 A HA 0.763 5.084 4.320 0.000 0.000 0.277 16 A C 0.761 178.334 177.584 -0.019 0.000 1.313 16 A CA 1.276 53.307 52.037 -0.010 0.000 0.813 16 A CB 0.363 19.362 19.000 -0.002 0.000 1.210 16 A HN 1.320 nan 8.150 nan 0.000 0.509 17 S N -2.690 112.996 115.700 -0.023 0.000 2.541 17 S HA 0.551 5.021 4.470 0.000 0.000 0.271 17 S C -1.268 173.309 174.600 -0.038 0.000 1.133 17 S CA -0.326 57.851 58.200 -0.038 0.000 0.876 17 S CB 1.643 64.818 63.200 -0.042 0.000 1.105 17 S HN 1.379 nan 8.310 nan 0.000 0.470 18 V N 2.400 122.279 119.914 -0.058 0.000 2.876 18 V HA 0.690 4.811 4.120 0.000 0.000 0.312 18 V C -1.372 174.680 176.094 -0.071 0.000 1.085 18 V CA -0.667 61.602 62.300 -0.053 0.000 0.945 18 V CB 1.960 33.750 31.823 -0.056 0.000 1.017 18 V HN 0.802 nan 8.190 nan 0.000 0.428 19 K N 5.475 125.855 120.400 -0.033 0.000 2.478 19 K HA 0.404 4.724 4.320 0.000 0.000 0.236 19 K C -1.361 175.266 176.600 0.044 0.000 1.021 19 K CA -0.665 55.614 56.287 -0.013 0.000 1.010 19 K CB 0.867 33.375 32.500 0.013 0.000 1.331 19 K HN 0.553 nan 8.250 nan 0.000 0.470 20 L N 2.211 123.429 121.223 -0.008 0.000 2.426 20 L HA 0.146 4.487 4.340 0.000 0.000 0.271 20 L C 0.710 177.693 176.870 0.188 0.000 1.169 20 L CA 0.556 55.442 54.840 0.076 0.000 0.836 20 L CB 1.112 43.207 42.059 0.060 0.000 1.112 20 L HN 0.572 nan 8.230 nan 0.000 0.465 21 S N 2.563 118.372 115.700 0.182 0.000 2.600 21 S HA 0.755 5.225 4.470 0.000 0.000 0.300 21 S C -0.859 173.771 174.600 0.051 0.000 1.087 21 S CA -0.746 57.457 58.200 0.004 0.000 0.965 21 S CB 1.811 64.930 63.200 -0.134 0.000 1.089 21 S HN 0.799 nan 8.310 nan 0.000 0.496 22 c N 3.112 121.658 118.600 -0.090 0.000 2.607 22 c HA 0.690 5.260 4.570 0.000 0.000 0.350 22 c C -1.001 173.004 174.090 -0.142 0.000 1.101 22 c CA -0.537 55.741 56.329 -0.084 0.000 1.282 22 c CB 0.241 42.643 42.510 -0.179 0.000 1.825 22 c HN 1.124 nan 8.230 nan 0.000 0.460 23 K N 4.819 125.150 120.400 -0.116 0.000 2.334 23 K HA 0.710 5.030 4.320 0.000 0.000 0.265 23 K C 0.287 176.837 176.600 -0.083 0.000 1.039 23 K CA -0.066 56.137 56.287 -0.139 0.000 0.920 23 K CB 1.085 33.513 32.500 -0.121 0.000 1.160 23 K HN 0.912 nan 8.250 nan 0.000 0.451 24 A N 2.670 125.442 122.820 -0.080 0.000 2.296 24 A HA 0.637 4.957 4.320 0.000 0.000 0.264 24 A C -0.461 177.087 177.584 -0.059 0.000 1.097 24 A CA 0.012 52.082 52.037 0.054 0.000 0.811 24 A CB 0.535 19.692 19.000 0.262 0.000 1.072 24 A HN 0.896 nan 8.150 nan 0.000 0.495 25 S N -2.053 113.672 115.700 0.043 0.000 2.622 25 S HA 0.534 5.004 4.470 0.000 0.000 0.275 25 S C 0.148 174.834 174.600 0.143 0.000 1.112 25 S CA 0.294 58.484 58.200 -0.016 0.000 0.837 25 S CB 0.463 63.651 63.200 -0.019 0.000 1.082 25 S HN 2.735 nan 8.310 nan 0.000 0.456 26 G N 0.420 109.274 108.800 0.090 0.000 2.175 26 G HA2 0.004 3.965 3.960 0.000 0.000 0.244 26 G HA3 0.004 3.965 3.960 0.000 0.000 0.244 26 G C -0.213 174.844 174.900 0.262 0.000 0.982 26 G CA 0.897 46.089 45.100 0.153 0.000 0.641 26 G HN 2.313 nan 8.290 nan 0.000 0.527 27 Y N -2.293 118.020 120.300 0.021 0.000 2.788 27 Y HA 0.713 5.263 4.550 0.000 0.000 0.335 27 Y C -0.556 175.418 175.900 0.123 0.000 1.287 27 Y CA -2.367 55.761 58.100 0.046 0.000 1.068 27 Y CB 0.523 38.962 38.460 -0.036 0.000 1.340 27 Y HN 0.133 nan 8.280 nan 0.000 0.449 28 I N 3.432 124.135 120.570 0.222 0.000 2.363 28 I HA 0.065 4.235 4.170 0.000 0.000 0.292 28 I C 0.777 176.941 176.117 0.078 0.000 1.075 28 I CA 0.033 61.402 61.300 0.115 0.000 1.333 28 I CB 0.339 38.443 38.000 0.173 0.000 1.415 28 I HN 0.723 nan 8.210 nan 0.000 0.502 29 F N 5.378 125.143 119.950 -0.308 0.000 2.043 29 F HA -0.336 4.191 4.527 0.000 0.000 0.297 29 F C 2.744 178.547 175.800 0.006 0.000 1.118 29 F CA 2.508 60.336 58.000 -0.287 0.000 1.202 29 F CB -0.492 38.374 39.000 -0.224 0.000 0.965 29 F HN 0.596 nan 8.300 nan 0.000 0.482 30 T N -2.938 111.569 114.554 -0.080 0.000 3.051 30 T HA -0.070 4.280 4.350 0.000 0.000 0.269 30 T C 1.670 176.292 174.700 -0.130 0.000 1.127 30 T CA 1.185 63.186 62.100 -0.166 0.000 1.107 30 T CB -0.686 68.153 68.868 -0.047 0.000 0.898 30 T HN 0.209 nan 8.240 nan 0.000 0.517 31 S N 0.333 115.998 115.700 -0.059 0.000 2.634 31 S HA 0.311 4.781 4.470 0.000 0.000 0.221 31 S C -0.809 173.375 174.600 -0.694 0.000 0.952 31 S CA -0.555 57.480 58.200 -0.275 0.000 0.930 31 S CB -0.356 62.695 63.200 -0.248 0.000 0.780 31 S HN 0.659 nan 8.310 nan 0.000 0.498 32 Y N -0.420 119.902 120.300 0.036 0.000 2.457 32 Y HA 0.414 4.964 4.550 0.000 0.000 0.343 32 Y C -0.605 175.305 175.900 0.015 0.000 0.994 32 Y CA -1.509 56.628 58.100 0.062 0.000 1.031 32 Y CB 0.786 39.285 38.460 0.065 0.000 1.246 32 Y HN -0.012 nan 8.280 nan 0.000 0.449 33 Y N 2.943 123.266 120.300 0.040 0.000 2.442 33 Y HA 0.237 4.787 4.550 0.000 0.000 0.330 33 Y C 0.250 176.167 175.900 0.028 0.000 1.129 33 Y CA -0.310 57.825 58.100 0.058 0.000 1.365 33 Y CB 0.696 39.250 38.460 0.156 0.000 1.233 33 Y HN 0.498 nan 8.280 nan 0.000 0.529 34 M N 5.052 124.700 119.600 0.080 0.000 2.113 34 M HA 0.310 4.791 4.480 0.000 0.000 0.352 34 M C -1.632 174.789 176.300 0.202 0.000 1.170 34 M CA -0.650 54.657 55.300 0.011 0.000 1.053 34 M CB -0.098 32.476 32.600 -0.043 0.000 1.601 34 M HN 0.403 nan 8.290 nan 0.000 0.459 35 Y N 2.806 123.033 120.300 -0.123 0.000 2.518 35 Y HA 0.629 5.179 4.550 0.000 0.000 0.332 35 Y C -0.914 174.801 175.900 -0.307 0.000 1.276 35 Y CA -1.476 56.606 58.100 -0.031 0.000 1.418 35 Y CB 0.820 39.347 38.460 0.111 0.000 1.527 35 Y HN 0.682 nan 8.280 nan 0.000 0.549 36 W N -0.683 120.525 121.300 -0.153 0.000 3.259 36 W HA 0.631 5.291 4.660 0.000 0.000 0.331 36 W C -1.742 174.642 176.519 -0.224 0.000 1.144 36 W CA -0.562 56.681 57.345 -0.169 0.000 1.227 36 W CB 1.576 30.918 29.460 -0.197 0.000 1.371 36 W HN 0.024 nan 8.180 nan 0.000 0.491 37 V N 2.901 122.915 119.914 0.167 0.000 2.656 37 V HA 0.526 4.646 4.120 0.000 0.000 0.307 37 V C -0.381 175.812 176.094 0.165 0.000 1.051 37 V CA -1.342 61.059 62.300 0.168 0.000 0.893 37 V CB 1.688 33.697 31.823 0.311 0.000 0.999 37 V HN 0.415 nan 8.190 nan 0.000 0.426 38 K N 3.633 124.040 120.400 0.012 0.000 2.164 38 K HA 0.731 5.051 4.320 0.000 0.000 0.258 38 K C -0.746 175.821 176.600 -0.056 0.000 0.951 38 K CA -0.474 55.685 56.287 -0.214 0.000 0.844 38 K CB 1.929 34.318 32.500 -0.184 0.000 1.099 38 K HN 0.727 nan 8.250 nan 0.000 0.435 39 Q N 2.916 122.632 119.800 -0.140 0.000 2.294 39 Q HA 0.534 4.874 4.340 0.000 0.000 0.264 39 Q C -1.791 174.165 176.000 -0.073 0.000 0.992 39 Q CA -0.650 55.149 55.803 -0.006 0.000 0.747 39 Q CB 1.874 30.680 28.738 0.113 0.000 1.262 39 Q HN 0.823 nan 8.270 nan 0.000 0.452 40 A N 4.721 127.532 122.820 -0.015 0.000 2.312 40 A HA 0.738 5.058 4.320 0.000 0.000 0.328 40 A C -2.450 175.144 177.584 0.016 0.000 1.158 40 A CA -1.881 50.153 52.037 -0.006 0.000 0.821 40 A CB 0.404 19.422 19.000 0.030 0.000 1.170 40 A HN 0.657 nan 8.150 nan 0.000 0.490 41 P HA 0.011 nan 4.420 nan 0.000 0.255 41 P C 1.223 178.542 177.300 0.033 0.000 1.151 41 P CA 2.497 65.611 63.100 0.023 0.000 0.767 41 P CB 0.088 31.805 31.700 0.029 0.000 0.736 42 G N 2.046 110.865 108.800 0.031 0.000 2.562 42 G HA2 -0.328 3.632 3.960 0.000 0.000 0.241 42 G HA3 -0.328 3.632 3.960 0.000 0.000 0.241 42 G C 0.506 175.430 174.900 0.040 0.000 1.120 42 G CA 0.193 45.314 45.100 0.035 0.000 0.673 42 G HN 0.620 nan 8.290 nan 0.000 0.519 43 Q N 2.379 122.205 119.800 0.044 0.000 2.432 43 Q HA 0.541 4.881 4.340 0.000 0.000 0.264 43 Q C 1.269 177.306 176.000 0.062 0.000 1.035 43 Q CA 0.718 56.554 55.803 0.055 0.000 0.908 43 Q CB 0.443 29.218 28.738 0.061 0.000 1.280 43 Q HN 0.679 nan 8.270 nan 0.000 0.455 44 G N 1.659 110.504 108.800 0.075 0.000 2.485 44 G HA2 0.304 4.264 3.960 0.000 0.000 0.260 44 G HA3 0.304 4.264 3.960 0.000 0.000 0.260 44 G C -0.903 174.065 174.900 0.112 0.000 1.459 44 G CA -0.564 44.587 45.100 0.085 0.000 1.060 44 G HN 0.475 nan 8.290 nan 0.000 0.546 45 L N 0.795 122.098 121.223 0.134 0.000 2.276 45 L HA 0.432 4.772 4.340 0.000 0.000 0.286 45 L C 0.296 177.283 176.870 0.195 0.000 1.061 45 L CA -0.200 54.752 54.840 0.188 0.000 0.807 45 L CB 0.902 43.090 42.059 0.215 0.000 1.177 45 L HN 0.483 nan 8.230 nan 0.000 0.429 46 E N 2.284 122.598 120.200 0.192 0.000 2.248 46 E HA 0.128 4.478 4.350 0.000 0.000 0.267 46 E C -1.530 175.146 176.600 0.127 0.000 0.877 46 E CA -0.730 55.781 56.400 0.185 0.000 0.759 46 E CB 2.200 32.031 29.700 0.219 0.000 1.182 46 E HN 0.497 nan 8.360 nan 0.000 0.418 47 W N 4.725 126.001 121.300 -0.041 0.000 2.322 47 W HA 0.272 4.932 4.660 -0.000 0.000 0.307 47 W C -0.013 176.318 176.519 -0.314 0.000 1.220 47 W CA -0.100 57.172 57.345 -0.122 0.000 1.210 47 W CB 0.388 29.783 29.460 -0.109 0.000 1.223 47 W HN 0.629 nan 8.180 nan 0.000 0.511 48 I N 4.336 124.349 120.570 -0.929 0.000 2.368 48 I HA 0.320 4.490 4.170 0.000 0.000 0.238 48 I C 1.500 176.816 176.117 -1.335 0.000 1.076 48 I CA 1.149 61.791 61.300 -1.096 0.000 1.397 48 I CB -0.483 37.080 38.000 -0.728 0.000 1.141 48 I HN 0.549 nan 8.210 nan 0.000 0.430 49 G N -0.072 107.628 108.800 -1.834 0.000 2.554 49 G HA2 0.520 4.480 3.960 0.000 0.000 0.306 49 G HA3 0.520 4.480 3.960 0.000 0.000 0.306 49 G C -1.853 172.347 174.900 -1.167 0.000 1.320 49 G CA -0.449 43.504 45.100 -1.911 0.000 0.800 49 G HN 0.219 nan 8.290 nan 0.000 0.481 50 E N -1.511 118.419 120.200 -0.450 0.000 2.367 50 E HA 0.745 5.095 4.350 0.000 0.000 0.273 50 E C -1.826 174.799 176.600 0.042 0.000 0.903 50 E CA -0.969 55.500 56.400 0.115 0.000 0.764 50 E CB 2.945 32.941 29.700 0.493 0.000 1.252 50 E HN 0.625 nan 8.360 nan 0.000 0.446 51 I N 2.191 122.826 120.570 0.109 0.000 2.607 51 I HA 0.309 4.479 4.170 0.000 0.000 0.290 51 I C -1.674 174.255 176.117 -0.313 0.000 1.129 51 I CA -0.751 60.525 61.300 -0.041 0.000 1.042 51 I CB 2.035 40.058 38.000 0.038 0.000 1.242 51 I HN 0.658 nan 8.210 nan 0.000 0.421 52 N N 9.226 127.598 118.700 -0.546 0.000 2.419 52 N HA 0.390 5.130 4.740 0.000 0.000 0.264 52 N C -2.175 173.088 175.510 -0.412 0.000 1.031 52 N CA -2.330 50.167 53.050 -0.922 0.000 0.951 52 N CB 1.694 39.624 38.487 -0.929 0.000 1.101 52 N HN 0.336 nan 8.380 nan 0.000 0.488 53 P HA -0.071 nan 4.420 nan 0.000 0.225 53 P C 1.227 178.439 177.300 -0.147 0.000 1.156 53 P CA 0.707 63.637 63.100 -0.282 0.000 0.787 53 P CB 0.241 31.508 31.700 -0.722 0.000 0.802 54 S N -0.544 115.052 115.700 -0.174 0.000 2.382 54 S HA -0.158 4.312 4.470 0.000 0.000 0.228 54 S C 2.039 176.616 174.600 -0.038 0.000 1.027 54 S CA 1.361 59.518 58.200 -0.072 0.000 0.991 54 S CB -1.056 62.102 63.200 -0.070 0.000 0.823 54 S HN -0.026 nan 8.310 nan 0.000 0.469 55 N N 0.625 119.285 118.700 -0.067 0.000 2.182 55 N HA 0.169 4.909 4.740 0.000 0.000 0.186 55 N C 1.555 177.061 175.510 -0.007 0.000 1.036 55 N CA 1.718 54.750 53.050 -0.031 0.000 0.850 55 N CB -0.307 38.157 38.487 -0.040 0.000 1.010 55 N HN 0.682 nan 8.380 nan 0.000 0.432 56 G N -0.170 108.620 108.800 -0.017 0.000 2.238 56 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 56 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 56 G C -0.123 174.793 174.900 0.025 0.000 0.996 56 G CA 0.237 45.349 45.100 0.020 0.000 0.632 56 G HN 0.536 nan 8.290 nan 0.000 0.503 57 D N 1.848 122.255 120.400 0.013 0.000 2.472 57 D HA 0.497 5.137 4.640 0.000 0.000 0.237 57 D C 0.970 177.300 176.300 0.051 0.000 1.141 57 D CA 1.484 55.512 54.000 0.047 0.000 0.875 57 D CB 0.792 41.625 40.800 0.056 0.000 1.192 57 D HN 0.659 nan 8.370 nan 0.000 0.450 58 T N 0.728 115.347 114.554 0.109 0.000 2.887 58 T HA 0.615 4.965 4.350 0.000 0.000 0.292 58 T C -0.776 174.013 174.700 0.148 0.000 1.087 58 T CA -1.034 61.124 62.100 0.095 0.000 1.009 58 T CB 1.512 70.468 68.868 0.146 0.000 1.203 58 T HN 0.337 nan 8.240 nan 0.000 0.518 59 N N 0.266 118.983 118.700 0.029 0.000 2.537 59 N HA 0.434 5.174 4.740 0.000 0.000 0.281 59 N C -1.962 173.544 175.510 -0.007 0.000 1.097 59 N CA -0.337 52.815 53.050 0.170 0.000 0.964 59 N CB 1.762 40.396 38.487 0.244 0.000 1.588 59 N HN 0.527 nan 8.380 nan 0.000 0.511 60 F N 0.552 120.579 119.950 0.127 0.000 2.497 60 F HA 0.390 4.917 4.527 0.000 0.000 0.331 60 F C 1.079 177.000 175.800 0.201 0.000 1.060 60 F CA -0.913 57.103 58.000 0.026 0.000 0.989 60 F CB 0.844 39.847 39.000 0.005 0.000 1.245 60 F HN 0.290 nan 8.300 nan 0.000 0.486 61 N N 1.427 120.323 118.700 0.326 0.000 2.430 61 N HA 0.024 4.764 4.740 0.000 0.000 0.265 61 N C 0.844 176.593 175.510 0.398 0.000 1.100 61 N CA 0.167 53.490 53.050 0.455 0.000 0.961 61 N CB 1.021 39.758 38.487 0.417 0.000 1.075 61 N HN 0.597 nan 8.380 nan 0.000 0.478 62 E N 3.062 123.445 120.200 0.305 0.000 2.086 62 E HA -0.302 4.048 4.350 0.000 0.000 0.205 62 E C 1.109 177.832 176.600 0.204 0.000 1.027 62 E CA 1.872 58.399 56.400 0.212 0.000 0.830 62 E CB -0.066 29.725 29.700 0.151 0.000 0.751 62 E HN 0.744 nan 8.360 nan 0.000 0.456 63 K N -1.047 119.499 120.400 0.243 0.000 2.520 63 K HA -0.155 4.165 4.320 0.000 0.000 0.198 63 K C 0.461 177.075 176.600 0.022 0.000 1.045 63 K CA 1.300 57.672 56.287 0.142 0.000 0.934 63 K CB -0.210 32.412 32.500 0.203 0.000 0.766 63 K HN 0.210 nan 8.250 nan 0.000 0.483 64 F N -1.143 118.859 119.950 0.086 0.000 2.856 64 F HA 0.316 4.843 4.527 0.000 0.000 0.338 64 F C 1.276 177.082 175.800 0.010 0.000 1.100 64 F CA -0.673 57.367 58.000 0.067 0.000 1.150 64 F CB 0.373 39.436 39.000 0.104 0.000 1.101 64 F HN -0.180 nan 8.300 nan 0.000 0.548 65 K N 1.132 121.620 120.400 0.146 0.000 2.173 65 K HA -0.184 4.136 4.320 0.000 0.000 0.207 65 K C 2.030 178.498 176.600 -0.220 0.000 1.046 65 K CA 1.996 58.218 56.287 -0.109 0.000 0.929 65 K CB -0.332 32.138 32.500 -0.051 0.000 0.720 65 K HN 0.414 nan 8.250 nan 0.000 0.453 66 S N -0.683 114.956 115.700 -0.101 0.000 2.388 66 S HA -0.002 4.468 4.470 0.000 0.000 0.223 66 S C 1.989 176.537 174.600 -0.086 0.000 1.034 66 S CA 0.489 58.625 58.200 -0.106 0.000 0.963 66 S CB -0.080 63.074 63.200 -0.077 0.000 0.827 66 S HN 0.057 nan 8.310 nan 0.000 0.481 67 K N 2.261 122.645 120.400 -0.027 0.000 2.148 67 K HA 0.343 4.663 4.320 0.000 0.000 0.204 67 K C 0.747 177.351 176.600 0.006 0.000 1.050 67 K CA 0.926 57.218 56.287 0.010 0.000 0.942 67 K CB -0.436 32.117 32.500 0.088 0.000 0.724 67 K HN 0.579 nan 8.250 nan 0.000 0.446 68 A N -0.561 122.278 122.820 0.032 0.000 2.311 68 A HA 0.619 4.939 4.320 0.000 0.000 0.334 68 A C -0.860 176.717 177.584 -0.012 0.000 1.139 68 A CA -0.532 51.532 52.037 0.044 0.000 0.830 68 A CB 1.276 20.398 19.000 0.203 0.000 1.234 68 A HN 0.109 nan 8.150 nan 0.000 0.483 69 T N 2.329 116.900 114.554 0.028 0.000 3.160 69 T HA 0.343 4.693 4.350 0.000 0.000 0.344 69 T C -0.511 174.222 174.700 0.054 0.000 0.981 69 T CA -0.266 61.865 62.100 0.052 0.000 1.170 69 T CB -0.115 68.727 68.868 -0.043 0.000 1.016 69 T HN 0.482 nan 8.240 nan 0.000 0.492 70 L N 3.072 124.410 121.223 0.193 0.000 2.380 70 L HA 0.689 5.029 4.340 0.000 0.000 0.273 70 L C 0.896 177.822 176.870 0.093 0.000 1.138 70 L CA -0.088 54.755 54.840 0.005 0.000 0.832 70 L CB 0.814 42.810 42.059 -0.105 0.000 1.124 70 L HN 0.730 nan 8.230 nan 0.000 0.454 71 T N 1.482 116.115 114.554 0.132 0.000 2.786 71 T HA 0.639 4.989 4.350 0.000 0.000 0.316 71 T C -1.118 173.753 174.700 0.285 0.000 1.503 71 T CA -0.525 61.667 62.100 0.152 0.000 1.019 71 T CB 1.860 70.772 68.868 0.073 0.000 1.415 71 T HN 0.625 nan 8.240 nan 0.000 0.496 72 V N 0.062 120.135 119.914 0.265 0.000 3.178 72 V HA 0.836 4.956 4.120 0.000 0.000 0.302 72 V C -1.906 174.380 176.094 0.319 0.000 1.262 72 V CA -0.760 61.777 62.300 0.395 0.000 1.030 72 V CB 2.260 34.311 31.823 0.380 0.000 1.074 72 V HN 1.077 nan 8.190 nan 0.000 0.438 73 D N 2.478 123.098 120.400 0.367 0.000 2.514 73 D HA 0.329 4.969 4.640 0.000 0.000 0.267 73 D C 1.012 177.401 176.300 0.147 0.000 1.165 73 D CA -0.214 53.917 54.000 0.218 0.000 0.958 73 D CB 0.996 41.928 40.800 0.221 0.000 0.992 73 D HN 0.705 nan 8.370 nan 0.000 0.506 74 K N 0.710 121.241 120.400 0.218 0.000 2.108 74 K HA -0.317 4.003 4.320 0.000 0.000 0.219 74 K C 1.693 178.334 176.600 0.069 0.000 1.054 74 K CA 2.079 58.511 56.287 0.242 0.000 0.945 74 K CB -0.135 32.466 32.500 0.168 0.000 0.728 74 K HN 0.426 nan 8.250 nan 0.000 0.462 75 S N 0.057 115.779 115.700 0.036 0.000 2.351 75 S HA -0.172 4.298 4.470 0.000 0.000 0.220 75 S C 1.914 176.472 174.600 -0.070 0.000 1.035 75 S CA 1.677 59.872 58.200 -0.008 0.000 1.031 75 S CB -0.351 62.851 63.200 0.004 0.000 0.928 75 S HN 0.403 nan 8.310 nan 0.000 0.433 76 A N 0.248 123.025 122.820 -0.072 0.000 2.252 76 A HA 0.426 4.746 4.320 0.000 0.000 0.207 76 A C 1.170 178.572 177.584 -0.304 0.000 1.194 76 A CA 1.094 53.059 52.037 -0.119 0.000 0.809 76 A CB -1.194 17.786 19.000 -0.033 0.000 0.814 76 A HN 1.396 nan 8.150 nan 0.000 0.482 77 S N -0.776 114.612 115.700 -0.521 0.000 3.550 77 S HA -0.145 4.325 4.470 0.000 0.000 0.372 77 S C 0.073 173.907 174.600 -1.277 0.000 0.966 77 S CA 1.001 58.400 58.200 -1.334 0.000 1.229 77 S CB -1.647 61.052 63.200 -0.835 0.000 0.917 77 S HN 0.812 nan 8.310 nan 0.000 0.496 78 T N 1.729 115.835 114.554 -0.746 0.000 2.916 78 T HA 0.764 5.114 4.350 0.000 0.000 0.305 78 T C -0.232 174.500 174.700 0.053 0.000 1.119 78 T CA 0.059 61.972 62.100 -0.311 0.000 1.008 78 T CB 1.878 70.571 68.868 -0.292 0.000 1.129 78 T HN 0.851 nan 8.240 nan 0.000 0.480 79 A N 1.956 124.803 122.820 0.045 0.000 2.322 79 A HA 0.956 5.276 4.320 0.000 0.000 0.327 79 A C -1.804 175.838 177.584 0.095 0.000 1.134 79 A CA -0.705 51.519 52.037 0.312 0.000 0.831 79 A CB 1.020 20.300 19.000 0.466 0.000 1.288 79 A HN 0.827 nan 8.150 nan 0.000 0.472 80 Y N -0.812 119.705 120.300 0.362 0.000 2.513 80 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 80 Y C -0.270 175.509 175.900 -0.202 0.000 1.055 80 Y CA -0.491 57.702 58.100 0.156 0.000 1.020 80 Y CB 2.436 40.934 38.460 0.064 0.000 1.301 80 Y HN 0.755 nan 8.280 nan 0.000 0.453 81 M N 2.708 122.081 119.600 -0.379 0.000 2.311 81 M HA 0.460 4.941 4.480 0.000 0.000 0.325 81 M C -1.445 174.658 176.300 -0.329 0.000 1.061 81 M CA -0.331 54.542 55.300 -0.712 0.000 0.957 81 M CB 1.690 33.446 32.600 -1.407 0.000 1.646 81 M HN 0.788 nan 8.290 nan 0.000 0.434 82 E N 5.346 125.403 120.200 -0.238 0.000 2.186 82 E HA 0.419 4.769 4.350 0.000 0.000 0.255 82 E C -1.779 174.728 176.600 -0.154 0.000 0.881 82 E CA -0.474 55.833 56.400 -0.156 0.000 0.752 82 E CB 1.110 30.752 29.700 -0.098 0.000 1.176 82 E HN 0.732 nan 8.360 nan 0.000 0.421 83 L N 3.111 124.226 121.223 -0.179 0.000 2.312 83 L HA 0.450 4.790 4.340 0.000 0.000 0.281 83 L C 0.035 176.847 176.870 -0.098 0.000 1.070 83 L CA -0.399 54.353 54.840 -0.147 0.000 0.805 83 L CB 1.391 43.313 42.059 -0.228 0.000 1.174 83 L HN 0.479 nan 8.230 nan 0.000 0.434 84 S N -0.399 115.259 115.700 -0.069 0.000 2.632 84 S HA 0.567 5.037 4.470 0.000 0.000 0.289 84 S C -0.085 174.490 174.600 -0.042 0.000 1.115 84 S CA -0.437 57.730 58.200 -0.056 0.000 0.889 84 S CB 1.736 64.901 63.200 -0.058 0.000 1.116 84 S HN 0.757 nan 8.310 nan 0.000 0.486 85 S N -0.438 115.241 115.700 -0.035 0.000 3.484 85 S HA -0.177 4.294 4.470 0.000 0.000 0.384 85 S C -0.175 174.413 174.600 -0.020 0.000 0.932 85 S CA 0.075 58.259 58.200 -0.027 0.000 1.293 85 S CB -2.419 60.762 63.200 -0.031 0.000 0.919 85 S HN 0.770 nan 8.310 nan 0.000 0.540 86 L N 1.418 122.633 121.223 -0.013 0.000 2.418 86 L HA 0.362 4.702 4.340 0.000 0.000 0.274 86 L C 1.278 178.154 176.870 0.010 0.000 1.135 86 L CA -0.187 54.654 54.840 0.002 0.000 0.870 86 L CB 0.290 42.354 42.059 0.008 0.000 1.154 86 L HN 0.428 nan 8.230 nan 0.000 0.462 87 R N 0.946 121.454 120.500 0.014 0.000 2.519 87 R HA 0.226 4.566 4.340 0.000 0.000 0.244 87 R C 1.388 177.709 176.300 0.035 0.000 1.241 87 R CA 0.082 56.191 56.100 0.014 0.000 1.120 87 R CB 0.378 30.681 30.300 0.005 0.000 1.333 87 R HN 0.659 nan 8.270 nan 0.000 0.587 88 S N 0.179 115.900 115.700 0.035 0.000 2.395 88 S HA -0.087 4.383 4.470 0.000 0.000 0.225 88 S C 1.004 175.642 174.600 0.064 0.000 1.027 88 S CA 0.917 59.149 58.200 0.053 0.000 0.965 88 S CB -0.105 63.121 63.200 0.043 0.000 0.812 88 S HN 0.560 nan 8.310 nan 0.000 0.482 89 E N 1.545 121.775 120.200 0.050 0.000 2.515 89 E HA 0.058 4.408 4.350 0.000 0.000 0.201 89 E C 0.780 177.431 176.600 0.086 0.000 1.071 89 E CA 0.588 57.022 56.400 0.057 0.000 0.880 89 E CB -0.326 29.393 29.700 0.033 0.000 0.828 89 E HN 0.521 nan 8.360 nan 0.000 0.540 90 D N 0.194 120.657 120.400 0.105 0.000 2.355 90 D HA -0.015 4.625 4.640 0.000 0.000 0.218 90 D C -0.069 176.380 176.300 0.250 0.000 1.004 90 D CA 0.429 54.535 54.000 0.177 0.000 0.880 90 D CB 0.002 40.881 40.800 0.131 0.000 0.911 90 D HN 0.053 nan 8.370 nan 0.000 0.528 91 T N 1.020 115.680 114.554 0.176 0.000 2.916 91 T HA 0.507 4.857 4.350 0.000 0.000 0.303 91 T C 0.350 175.134 174.700 0.139 0.000 1.025 91 T CA 0.128 62.333 62.100 0.175 0.000 1.142 91 T CB 1.308 70.252 68.868 0.126 0.000 0.947 91 T HN 0.190 nan 8.240 nan 0.000 0.544 92 A N 2.348 125.242 122.820 0.123 0.000 2.396 92 A HA 0.527 4.847 4.320 0.000 0.000 0.291 92 A C -1.609 175.892 177.584 -0.137 0.000 1.021 92 A CA -0.851 51.151 52.037 -0.059 0.000 0.563 92 A CB 0.368 19.252 19.000 -0.193 0.000 1.507 92 A HN 0.628 nan 8.150 nan 0.000 0.646 93 V N 0.677 120.403 119.914 -0.313 0.000 2.417 93 V HA 0.546 4.666 4.120 0.000 0.000 0.291 93 V C -1.317 174.404 176.094 -0.623 0.000 1.024 93 V CA -0.227 61.850 62.300 -0.372 0.000 0.861 93 V CB 0.963 32.522 31.823 -0.441 0.000 0.985 93 V HN 0.651 nan 8.190 nan 0.000 0.436 94 Y N 4.195 124.394 120.300 -0.167 0.000 2.335 94 Y HA 0.582 5.132 4.550 0.000 0.000 0.339 94 Y C -0.363 175.539 175.900 0.004 0.000 0.987 94 Y CA -0.447 57.659 58.100 0.010 0.000 1.140 94 Y CB 1.055 39.595 38.460 0.133 0.000 1.173 94 Y HN 0.513 nan 8.280 nan 0.000 0.486 95 Y N 2.154 122.623 120.300 0.282 0.000 2.387 95 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 95 Y C 0.176 176.046 175.900 -0.050 0.000 1.067 95 Y CA -1.860 56.355 58.100 0.190 0.000 1.114 95 Y CB 1.335 40.013 38.460 0.363 0.000 1.208 95 Y HN 0.708 nan 8.280 nan 0.000 0.458 96 c N 1.201 119.711 118.600 -0.150 0.000 2.355 96 c HA 0.916 5.486 4.570 0.000 0.000 0.332 96 c C -0.019 173.750 174.090 -0.535 0.000 1.255 96 c CA -0.525 55.316 56.329 -0.814 0.000 1.792 96 c CB 0.594 42.377 42.510 -1.213 0.000 2.300 96 c HN 0.923 nan 8.230 nan 0.000 0.515 97 T N 2.640 116.798 114.554 -0.661 0.000 2.923 97 T HA 0.432 4.782 4.350 0.000 0.000 0.311 97 T C -0.982 173.384 174.700 -0.556 0.000 1.183 97 T CA -0.406 61.256 62.100 -0.731 0.000 1.020 97 T CB 1.284 69.226 68.868 -1.543 0.000 1.165 97 T HN 0.948 nan 8.240 nan 0.000 0.482 98 R N 3.059 123.274 120.500 -0.475 0.000 2.248 98 R HA 0.341 4.681 4.340 0.000 0.000 0.328 98 R C 0.233 176.263 176.300 -0.449 0.000 1.067 98 R CA -0.095 55.772 56.100 -0.388 0.000 0.924 98 R CB 0.440 30.459 30.300 -0.469 0.000 1.013 98 R HN 0.800 nan 8.270 nan 0.000 0.454 99 S N 2.214 117.635 115.700 -0.466 0.000 2.562 99 S HA 0.064 4.534 4.470 0.000 0.000 0.275 99 S C -0.219 174.288 174.600 -0.155 0.000 1.281 99 S CA -0.827 57.043 58.200 -0.550 0.000 1.045 99 S CB 1.612 64.253 63.200 -0.931 0.000 0.962 99 S HN 0.561 nan 8.310 nan 0.000 0.503 100 D N 1.877 122.205 120.400 -0.120 0.000 2.499 100 D HA 0.460 5.100 4.640 0.000 0.000 0.225 100 D C 1.067 177.374 176.300 0.013 0.000 1.124 100 D CA 0.439 54.457 54.000 0.030 0.000 0.938 100 D CB -0.341 40.439 40.800 -0.032 0.000 1.014 100 D HN 1.086 nan 8.370 nan 0.000 0.517 101 G N 3.930 112.745 108.800 0.026 0.000 2.160 101 G HA2 -0.348 3.613 3.960 0.000 0.000 0.244 101 G HA3 -0.348 3.613 3.960 0.000 0.000 0.244 101 G C 0.602 175.450 174.900 -0.088 0.000 1.022 101 G CA 0.071 45.143 45.100 -0.047 0.000 0.741 101 G HN 0.684 nan 8.290 nan 0.000 0.508 102 R N -2.242 118.209 120.500 -0.083 0.000 3.525 102 R HA -0.257 4.083 4.340 0.000 0.000 0.276 102 R C 0.939 177.239 176.300 -0.001 0.000 1.116 102 R CA 1.509 57.592 56.100 -0.029 0.000 0.745 102 R CB -1.717 28.493 30.300 -0.150 0.000 1.185 102 R HN 0.676 nan 8.270 nan 0.000 0.454 103 N N -0.273 118.399 118.700 -0.046 0.000 3.379 103 N HA 0.010 4.750 4.740 0.000 0.000 0.197 103 N C -0.931 174.562 175.510 -0.029 0.000 1.350 103 N CA 0.021 53.053 53.050 -0.029 0.000 1.140 103 N CB 0.255 38.719 38.487 -0.038 0.000 1.164 103 N HN 0.282 nan 8.380 nan 0.000 0.627 104 D N 2.486 122.863 120.400 -0.038 0.000 2.382 104 D HA 0.042 4.682 4.640 0.000 0.000 0.245 104 D C -0.426 175.826 176.300 -0.080 0.000 1.120 104 D CA 0.396 54.382 54.000 -0.023 0.000 0.890 104 D CB 0.784 41.573 40.800 -0.019 0.000 1.201 104 D HN 0.266 nan 8.370 nan 0.000 0.433 105 M N 1.807 121.382 119.600 -0.041 0.000 2.080 105 M HA 0.133 4.614 4.480 0.000 0.000 0.350 105 M C -0.123 176.173 176.300 -0.007 0.000 1.143 105 M CA -0.790 54.405 55.300 -0.175 0.000 1.064 105 M CB 0.853 33.338 32.600 -0.192 0.000 1.429 105 M HN 0.293 nan 8.290 nan 0.000 0.418 106 D N 0.375 120.711 120.400 -0.107 0.000 2.339 106 D HA 0.075 4.716 4.640 0.000 0.000 0.217 106 D C -0.519 175.772 176.300 -0.015 0.000 1.050 106 D CA -0.000 53.976 54.000 -0.040 0.000 0.856 106 D CB 0.383 41.115 40.800 -0.113 0.000 0.922 106 D HN 0.346 nan 8.370 nan 0.000 0.518 107 S N -0.825 114.854 115.700 -0.035 0.000 2.543 107 S HA 0.488 4.958 4.470 0.000 0.000 0.273 107 S C -1.710 172.906 174.600 0.027 0.000 1.152 107 S CA -1.004 57.219 58.200 0.040 0.000 0.910 107 S CB 0.872 63.979 63.200 -0.154 0.000 1.105 107 S HN 0.159 nan 8.310 nan 0.000 0.465 108 W N 1.042 122.238 121.300 -0.173 0.000 2.844 108 W HA 0.720 5.380 4.660 -0.000 0.000 0.340 108 W C 0.576 177.033 176.519 -0.102 0.000 1.093 108 W CA -0.847 56.397 57.345 -0.169 0.000 1.212 108 W CB 0.731 30.023 29.460 -0.281 0.000 1.422 108 W HN 0.884 nan 8.180 nan 0.000 0.515 109 G N 0.716 109.607 108.800 0.152 0.000 2.634 109 G HA2 0.234 4.195 3.960 0.000 0.000 0.255 109 G HA3 0.234 4.195 3.960 0.000 0.000 0.255 109 G C 0.329 175.387 174.900 0.264 0.000 1.205 109 G CA -0.333 44.853 45.100 0.144 0.000 0.884 109 G HN 0.567 nan 8.290 nan 0.000 0.549 110 Q N -0.191 119.732 119.800 0.206 0.000 2.152 110 Q HA 0.253 4.593 4.340 0.000 0.000 0.206 110 Q C 1.329 177.576 176.000 0.411 0.000 0.985 110 Q CA 1.355 57.296 55.803 0.230 0.000 0.863 110 Q CB -0.299 28.525 28.738 0.143 0.000 0.904 110 Q HN 1.285 nan 8.270 nan 0.000 0.422 111 G N -1.527 107.487 108.800 0.357 0.000 2.484 111 G HA2 0.064 4.024 3.960 0.000 0.000 0.685 111 G HA3 0.064 4.024 3.960 0.000 0.000 0.685 111 G C -0.955 173.963 174.900 0.031 0.000 1.294 111 G CA -0.616 44.540 45.100 0.093 0.000 0.879 111 G HN -0.031 nan 8.290 nan 0.000 0.646 112 T N 2.063 116.616 114.554 -0.001 0.000 2.879 112 T HA 0.535 4.886 4.350 0.000 0.000 0.290 112 T C -0.063 174.695 174.700 0.097 0.000 0.993 112 T CA -0.605 61.550 62.100 0.092 0.000 0.975 112 T CB 1.518 70.490 68.868 0.172 0.000 0.981 112 T HN 0.686 nan 8.240 nan 0.000 0.439 113 L N 5.249 126.513 121.223 0.068 0.000 2.295 113 L HA 0.474 4.814 4.340 0.000 0.000 0.288 113 L C -0.763 176.180 176.870 0.121 0.000 1.079 113 L CA -0.192 54.689 54.840 0.068 0.000 0.830 113 L CB 0.445 42.516 42.059 0.020 0.000 1.200 113 L HN 0.411 nan 8.230 nan 0.000 0.438 114 V N 4.804 124.847 119.914 0.215 0.000 2.328 114 V HA 0.257 4.377 4.120 0.000 0.000 0.278 114 V C 0.417 176.612 176.094 0.168 0.000 1.021 114 V CA -0.311 62.097 62.300 0.179 0.000 0.838 114 V CB 1.830 33.744 31.823 0.152 0.000 0.999 114 V HN 0.831 nan 8.190 nan 0.000 0.447 115 T N 5.337 119.961 114.554 0.117 0.000 2.791 115 T HA 0.544 4.894 4.350 0.000 0.000 0.288 115 T C -0.685 174.100 174.700 0.141 0.000 0.999 115 T CA -0.539 61.631 62.100 0.116 0.000 0.952 115 T CB 1.129 70.037 68.868 0.066 0.000 0.938 115 T HN 0.680 nan 8.240 nan 0.000 0.444 116 V N 3.465 123.463 119.914 0.141 0.000 2.328 116 V HA 0.895 5.015 4.120 0.000 0.000 0.278 116 V C -0.205 175.977 176.094 0.147 0.000 1.021 116 V CA -0.360 62.018 62.300 0.131 0.000 0.838 116 V CB 0.413 32.289 31.823 0.089 0.000 0.999 116 V HN 1.037 nan 8.190 nan 0.000 0.447 117 S N 3.218 119.029 115.700 0.185 0.000 2.579 117 S HA 0.553 5.023 4.470 0.000 0.000 0.272 117 S C 0.693 175.312 174.600 0.030 0.000 1.141 117 S CA 0.069 58.362 58.200 0.154 0.000 0.843 117 S CB 1.980 65.387 63.200 0.345 0.000 1.122 117 S HN 1.186 nan 8.310 nan 0.000 0.468 118 S N 1.831 117.506 115.700 -0.043 0.000 2.436 118 S HA 0.324 4.794 4.470 0.000 0.000 0.228 118 S C 1.323 175.790 174.600 -0.221 0.000 1.014 118 S CA 0.300 58.441 58.200 -0.099 0.000 0.950 118 S CB -0.918 62.239 63.200 -0.071 0.000 0.784 118 S HN 1.311 nan 8.310 nan 0.000 0.504 119 A N 1.804 124.412 122.820 -0.353 0.000 2.552 119 A HA 0.453 4.773 4.320 0.000 0.000 0.241 119 A C 0.372 177.496 177.584 -0.766 0.000 1.103 119 A CA 0.037 51.707 52.037 -0.610 0.000 0.789 119 A CB -0.033 18.425 19.000 -0.903 0.000 1.050 119 A HN 0.381 nan 8.150 nan 0.000 0.515 120 S N -0.753 114.567 115.700 -0.634 0.000 2.547 120 S HA 0.484 4.954 4.470 0.000 0.000 0.281 120 S C -0.223 174.239 174.600 -0.230 0.000 1.118 120 S CA -0.518 57.445 58.200 -0.395 0.000 0.947 120 S CB 1.510 64.597 63.200 -0.188 0.000 1.053 120 S HN 0.885 nan 8.310 nan 0.000 0.482 121 T N 3.021 117.556 114.554 -0.033 0.000 2.746 121 T HA -0.004 4.346 4.350 0.000 0.000 0.267 121 T C -0.003 174.776 174.700 0.132 0.000 1.022 121 T CA 1.117 63.313 62.100 0.160 0.000 1.144 121 T CB -0.309 68.626 68.868 0.111 0.000 1.061 121 T HN 0.792 nan 8.240 nan 0.000 0.470 122 K N 0.983 121.538 120.400 0.258 0.000 2.622 122 K HA 0.499 4.819 4.320 0.000 0.000 0.263 122 K C -0.177 176.674 176.600 0.418 0.000 0.947 122 K CA -0.560 55.868 56.287 0.236 0.000 0.885 122 K CB 0.584 33.185 32.500 0.168 0.000 1.362 122 K HN 0.677 nan 8.250 nan 0.000 0.413 123 G N 2.733 111.730 108.800 0.328 0.000 2.634 123 G HA2 0.455 4.415 3.960 0.000 0.000 0.255 123 G HA3 0.455 4.415 3.960 0.000 0.000 0.255 123 G C -2.333 172.731 174.900 0.273 0.000 1.205 123 G CA -1.067 44.274 45.100 0.402 0.000 0.884 123 G HN 0.544 nan 8.290 nan 0.000 0.549 124 P HA 0.381 nan 4.420 nan 0.000 0.297 124 P C -0.615 176.655 177.300 -0.049 0.000 1.307 124 P CA -0.527 62.574 63.100 0.003 0.000 0.773 124 P CB 1.582 33.062 31.700 -0.367 0.000 1.265 125 S N -1.115 114.527 115.700 -0.097 0.000 2.536 125 S HA 0.570 5.040 4.470 0.000 0.000 0.298 125 S C -0.403 173.892 174.600 -0.508 0.000 1.083 125 S CA -0.575 57.459 58.200 -0.276 0.000 0.995 125 S CB 1.158 64.307 63.200 -0.085 0.000 1.058 125 S HN 0.394 nan 8.310 nan 0.000 0.488 126 V N 0.455 119.884 119.914 -0.807 0.000 2.680 126 V HA 0.857 4.977 4.120 0.000 0.000 0.309 126 V C -1.549 173.982 176.094 -0.938 0.000 1.052 126 V CA -0.734 61.184 62.300 -0.637 0.000 0.908 126 V CB 1.038 32.639 31.823 -0.370 0.000 1.001 126 V HN 0.695 nan 8.190 nan 0.000 0.431 127 F N 4.135 124.083 119.950 -0.004 0.000 2.574 127 F HA 0.704 5.231 4.527 0.000 0.000 0.313 127 F C -2.479 173.341 175.800 0.034 0.000 1.130 127 F CA -2.326 55.683 58.000 0.015 0.000 0.936 127 F CB 2.596 41.607 39.000 0.019 0.000 1.219 127 F HN 0.394 nan 8.300 nan 0.000 0.445 128 P HA 0.184 nan 4.420 nan 0.000 0.271 128 P C -0.717 176.688 177.300 0.176 0.000 1.216 128 P CA -0.059 63.143 63.100 0.171 0.000 0.776 128 P CB 1.198 32.984 31.700 0.143 0.000 0.881 129 L N 1.916 123.242 121.223 0.172 0.000 2.506 129 L HA 0.457 4.797 4.340 0.000 0.000 0.247 129 L C 0.794 177.741 176.870 0.129 0.000 1.141 129 L CA -0.776 54.146 54.840 0.136 0.000 0.973 129 L CB 0.565 42.709 42.059 0.142 0.000 1.319 129 L HN 0.328 nan 8.230 nan 0.000 0.455 130 A N 3.107 125.995 122.820 0.113 0.000 2.371 130 A HA 0.630 4.950 4.320 0.000 0.000 0.257 130 A C -2.109 175.522 177.584 0.079 0.000 1.089 130 A CA -1.093 51.008 52.037 0.106 0.000 0.794 130 A CB -0.158 18.902 19.000 0.099 0.000 1.029 130 A HN 0.303 nan 8.150 nan 0.000 0.488 131 P HA 0.221 nan 4.420 nan 0.000 0.268 131 P C -0.220 177.109 177.300 0.050 0.000 1.208 131 P CA 0.324 63.459 63.100 0.058 0.000 0.777 131 P CB 0.838 32.577 31.700 0.066 0.000 0.875 132 S N -0.706 115.016 115.700 0.037 0.000 2.595 132 S HA 0.227 4.697 4.470 0.000 0.000 0.270 132 S C 1.021 175.635 174.600 0.024 0.000 1.145 132 S CA -0.047 58.172 58.200 0.031 0.000 0.825 132 S CB 0.289 63.506 63.200 0.029 0.000 1.107 132 S HN 0.296 nan 8.310 nan 0.000 0.461 133 S N 1.557 117.269 115.700 0.020 0.000 2.407 133 S HA -0.225 4.245 4.470 0.000 0.000 0.235 133 S C 1.314 175.923 174.600 0.014 0.000 1.036 133 S CA 1.635 59.845 58.200 0.016 0.000 1.013 133 S CB -0.952 62.256 63.200 0.014 0.000 0.820 133 S HN 0.855 nan 8.310 nan 0.000 0.476 134 K N 2.018 122.427 120.400 0.015 0.000 2.574 134 K HA 0.085 4.405 4.320 0.000 0.000 0.193 134 K C 1.262 177.870 176.600 0.013 0.000 1.035 134 K CA 0.960 57.254 56.287 0.012 0.000 0.982 134 K CB -0.155 32.352 32.500 0.012 0.000 0.795 134 K HN 0.539 nan 8.250 nan 0.000 0.491 135 S N -0.628 115.082 115.700 0.016 0.000 2.977 135 S HA 0.144 4.614 4.470 0.000 0.000 0.250 135 S C -0.309 174.299 174.600 0.014 0.000 1.005 135 S CA -0.800 57.410 58.200 0.016 0.000 1.081 135 S CB 0.408 63.622 63.200 0.023 0.000 1.018 135 S HN -0.025 nan 8.310 nan 0.000 0.539 136 T N 2.029 116.591 114.554 0.012 0.000 3.317 136 T HA 0.367 4.717 4.350 0.000 0.000 0.361 136 T C -0.430 174.275 174.700 0.008 0.000 1.499 136 T CA -0.303 61.803 62.100 0.011 0.000 1.529 136 T CB 0.815 69.691 68.868 0.014 0.000 0.997 136 T HN 0.294 nan 8.240 nan 0.000 0.624 137 S N 2.148 117.852 115.700 0.006 0.000 2.531 137 S HA 0.556 5.026 4.470 0.000 0.000 0.279 137 S C 1.406 176.008 174.600 0.004 0.000 1.305 137 S CA 0.357 58.560 58.200 0.005 0.000 1.058 137 S CB 0.614 63.817 63.200 0.004 0.000 0.899 137 S HN 1.040 nan 8.310 nan 0.000 0.493 138 G N 3.433 112.236 108.800 0.004 0.000 2.582 138 G HA2 -0.276 3.684 3.960 0.000 0.000 0.300 138 G HA3 -0.276 3.684 3.960 0.000 0.000 0.300 138 G C 1.030 175.933 174.900 0.004 0.000 1.300 138 G CA 0.015 45.117 45.100 0.004 0.000 0.959 138 G HN 1.183 nan 8.290 nan 0.000 0.548 139 G N -0.532 108.270 108.800 0.004 0.000 2.625 139 G HA2 0.355 4.315 3.960 0.000 0.000 0.214 139 G HA3 0.355 4.315 3.960 0.000 0.000 0.214 139 G C 0.981 175.884 174.900 0.004 0.000 1.132 139 G CA 2.161 47.264 45.100 0.005 0.000 0.782 139 G HN 1.678 nan 8.290 nan 0.000 0.538 140 T N -1.332 113.222 114.554 0.001 0.000 2.902 140 T HA 0.706 5.056 4.350 0.000 0.000 0.283 140 T C -0.354 174.344 174.700 -0.003 0.000 1.009 140 T CA -0.145 61.952 62.100 -0.004 0.000 1.051 140 T CB 1.975 70.836 68.868 -0.011 0.000 0.999 140 T HN 0.351 nan 8.240 nan 0.000 0.474 141 A N 2.249 125.064 122.820 -0.009 0.000 2.350 141 A HA 0.874 5.194 4.320 0.000 0.000 0.324 141 A C 0.082 177.646 177.584 -0.034 0.000 1.118 141 A CA -0.750 51.283 52.037 -0.007 0.000 0.783 141 A CB 1.092 20.100 19.000 0.013 0.000 1.236 141 A HN 1.411 nan 8.150 nan 0.000 0.457 142 A N 2.267 125.075 122.820 -0.020 0.000 2.312 142 A HA 0.815 5.135 4.320 0.000 0.000 0.326 142 A C -0.413 177.154 177.584 -0.028 0.000 1.172 142 A CA -0.491 51.527 52.037 -0.032 0.000 0.821 142 A CB 0.651 19.653 19.000 0.004 0.000 1.166 142 A HN 2.002 nan 8.150 nan 0.000 0.493 143 L N 0.301 121.484 121.223 -0.067 0.000 2.710 143 L HA 0.930 5.270 4.340 0.000 0.000 0.260 143 L C -0.519 176.348 176.870 -0.004 0.000 0.993 143 L CA 0.130 54.960 54.840 -0.017 0.000 0.877 143 L CB 1.527 43.569 42.059 -0.028 0.000 1.461 143 L HN 1.568 nan 8.230 nan 0.000 0.413 144 G N 0.557 109.477 108.800 0.199 0.000 2.320 144 G HA2 0.462 4.422 3.960 0.000 0.000 0.296 144 G HA3 0.462 4.422 3.960 0.000 0.000 0.296 144 G C -1.834 173.328 174.900 0.437 0.000 1.306 144 G CA -0.266 45.115 45.100 0.469 0.000 0.836 144 G HN 0.850 nan 8.290 nan 0.000 0.517 145 c N -0.295 118.543 118.600 0.397 0.000 2.391 145 c HA 0.747 5.317 4.570 0.000 0.000 0.339 145 c C -0.070 174.105 174.090 0.141 0.000 1.205 145 c CA -0.569 55.855 56.329 0.158 0.000 1.937 145 c CB 0.767 43.248 42.510 -0.048 0.000 2.341 145 c HN 0.775 nan 8.230 nan 0.000 0.516 146 L N 3.940 125.248 121.223 0.141 0.000 2.283 146 L HA 0.535 4.875 4.340 0.000 0.000 0.281 146 L C -0.458 176.479 176.870 0.112 0.000 1.033 146 L CA 0.030 54.968 54.840 0.163 0.000 0.848 146 L CB 0.652 42.853 42.059 0.237 0.000 1.226 146 L HN 0.523 nan 8.230 nan 0.000 0.429 147 V N 5.787 125.711 119.914 0.017 0.000 2.313 147 V HA 0.327 4.447 4.120 0.000 0.000 0.252 147 V C 0.664 176.745 176.094 -0.021 0.000 1.112 147 V CA -0.452 61.779 62.300 -0.115 0.000 0.984 147 V CB -0.234 31.437 31.823 -0.253 0.000 1.157 147 V HN 0.610 nan 8.190 nan 0.000 0.493 148 K N 2.724 123.186 120.400 0.103 0.000 2.118 148 K HA 0.237 4.557 4.320 0.000 0.000 0.267 148 K C -0.111 176.647 176.600 0.263 0.000 0.991 148 K CA -0.432 56.000 56.287 0.242 0.000 0.916 148 K CB 1.045 33.771 32.500 0.375 0.000 1.041 148 K HN 0.746 nan 8.250 nan 0.000 0.455 149 D N 2.378 122.962 120.400 0.306 0.000 3.514 149 D HA -0.257 4.384 4.640 0.000 0.000 0.213 149 D C -0.426 176.079 176.300 0.342 0.000 1.118 149 D CA 1.234 55.395 54.000 0.268 0.000 1.071 149 D CB -1.360 39.542 40.800 0.170 0.000 0.781 149 D HN 0.512 nan 8.370 nan 0.000 0.384 150 Y N -1.153 119.199 120.300 0.085 0.000 2.677 150 Y HA 0.811 5.361 4.550 0.000 0.000 0.334 150 Y C -1.136 174.925 175.900 0.268 0.000 1.154 150 Y CA -1.756 56.399 58.100 0.091 0.000 1.070 150 Y CB 1.764 40.108 38.460 -0.193 0.000 1.294 150 Y HN 0.110 nan 8.280 nan 0.000 0.475 151 F N 2.114 122.113 119.950 0.081 0.000 2.680 151 F HA 0.579 5.106 4.527 -0.000 0.000 0.315 151 F C -3.241 172.743 175.800 0.305 0.000 1.099 151 F CA -2.064 55.980 58.000 0.073 0.000 1.033 151 F CB 2.068 41.050 39.000 -0.029 0.000 1.285 151 F HN 0.406 nan 8.300 nan 0.000 0.457 152 P HA 0.299 nan 4.420 nan 0.000 0.310 152 P C -0.818 176.456 177.300 -0.043 0.000 1.309 152 P CA -0.261 62.582 63.100 -0.430 0.000 0.769 152 P CB 1.314 32.758 31.700 -0.428 0.000 1.327 153 E N 0.078 120.141 120.200 -0.228 0.000 2.410 153 E HA 0.174 4.524 4.350 0.000 0.000 0.255 153 E C -1.832 174.804 176.600 0.059 0.000 1.194 153 E CA -0.812 55.510 56.400 -0.130 0.000 0.955 153 E CB -0.375 29.129 29.700 -0.326 0.000 0.988 153 E HN 0.431 nan 8.360 nan 0.000 0.461 154 P HA 0.218 nan 4.420 nan 0.000 0.292 154 P C -1.248 176.200 177.300 0.246 0.000 1.308 154 P CA -0.640 62.541 63.100 0.135 0.000 0.933 154 P CB 1.529 33.267 31.700 0.062 0.000 1.217 155 V N 1.205 121.223 119.914 0.173 0.000 2.350 155 V HA 0.392 4.512 4.120 0.000 0.000 0.285 155 V C -0.244 175.842 176.094 -0.013 0.000 1.014 155 V CA -0.233 62.076 62.300 0.015 0.000 0.831 155 V CB 0.789 32.370 31.823 -0.405 0.000 1.000 155 V HN 0.729 nan 8.190 nan 0.000 0.433 156 T N 5.803 120.361 114.554 0.007 0.000 2.897 156 T HA 0.610 4.960 4.350 0.000 0.000 0.294 156 T C -0.655 174.012 174.700 -0.055 0.000 1.004 156 T CA -0.153 61.941 62.100 -0.010 0.000 1.106 156 T CB 0.920 69.792 68.868 0.006 0.000 0.949 156 T HN 0.700 nan 8.240 nan 0.000 0.520 157 V N 4.532 124.413 119.914 -0.054 0.000 2.577 157 V HA 0.684 4.804 4.120 0.000 0.000 0.303 157 V C -0.115 175.924 176.094 -0.091 0.000 1.042 157 V CA -0.831 61.404 62.300 -0.110 0.000 0.872 157 V CB 1.726 33.490 31.823 -0.098 0.000 0.998 157 V HN 1.016 nan 8.190 nan 0.000 0.423 158 S N 3.935 119.532 115.700 -0.172 0.000 2.599 158 S HA 0.799 5.269 4.470 0.000 0.000 0.287 158 S C -1.842 172.617 174.600 -0.235 0.000 1.105 158 S CA -0.545 57.603 58.200 -0.088 0.000 0.899 158 S CB 1.637 64.818 63.200 -0.033 0.000 1.100 158 S HN 0.524 nan 8.310 nan 0.000 0.482 159 W N 1.600 122.896 121.300 -0.007 0.000 2.606 159 W HA 0.498 5.158 4.660 -0.000 0.000 0.332 159 W C 0.117 176.653 176.519 0.028 0.000 1.052 159 W CA -0.298 57.051 57.345 0.008 0.000 1.223 159 W CB 0.731 30.183 29.460 -0.012 0.000 1.383 159 W HN 0.804 nan 8.180 nan 0.000 0.524 160 N N 1.858 120.734 118.700 0.292 0.000 2.689 160 N HA -0.225 4.515 4.740 0.000 0.000 0.263 160 N C -0.064 175.516 175.510 0.117 0.000 0.987 160 N CA 1.486 54.654 53.050 0.198 0.000 0.782 160 N CB -1.526 37.105 38.487 0.240 0.000 0.903 160 N HN 0.526 nan 8.380 nan 0.000 0.547 161 S N -1.779 113.958 115.700 0.063 0.000 3.243 161 S HA -0.091 4.379 4.470 0.000 0.000 0.333 161 S C 1.646 176.275 174.600 0.048 0.000 0.913 161 S CA 1.703 59.923 58.200 0.034 0.000 1.310 161 S CB -1.482 61.729 63.200 0.019 0.000 0.894 161 S HN 1.314 nan 8.310 nan 0.000 0.498 162 G N 1.246 110.086 108.800 0.067 0.000 3.206 162 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 162 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 162 G C 1.130 176.072 174.900 0.071 0.000 1.350 162 G CA 0.966 46.102 45.100 0.061 0.000 0.836 162 G HN 1.779 nan 8.290 nan 0.000 0.548 163 A N 0.077 122.938 122.820 0.069 0.000 1.929 163 A HA 0.086 4.406 4.320 0.000 0.000 0.221 163 A C 1.531 179.159 177.584 0.073 0.000 1.211 163 A CA 2.286 54.362 52.037 0.066 0.000 0.657 163 A CB -0.357 18.685 19.000 0.070 0.000 0.827 163 A HN 1.479 nan 8.150 nan 0.000 0.462 164 L N 1.133 122.425 121.223 0.115 0.000 2.261 164 L HA 0.397 4.738 4.340 0.000 0.000 0.289 164 L C 0.667 177.576 176.870 0.065 0.000 1.059 164 L CA 1.260 56.154 54.840 0.090 0.000 0.816 164 L CB 0.893 43.036 42.059 0.140 0.000 1.191 164 L HN 0.327 nan 8.230 nan 0.000 0.431 165 T N -1.077 113.475 114.554 -0.002 0.000 3.262 165 T HA 0.213 4.563 4.350 0.000 0.000 0.300 165 T C 0.341 174.989 174.700 -0.087 0.000 0.959 165 T CA -0.208 61.879 62.100 -0.023 0.000 0.936 165 T CB -0.054 68.812 68.868 -0.004 0.000 1.169 165 T HN 0.423 nan 8.240 nan 0.000 0.532 166 S N 0.497 116.125 115.700 -0.120 0.000 2.449 166 S HA 0.586 5.056 4.470 0.000 0.000 0.310 166 S C 1.306 175.766 174.600 -0.233 0.000 1.096 166 S CA 0.574 58.685 58.200 -0.149 0.000 1.095 166 S CB 0.580 63.719 63.200 -0.101 0.000 1.007 166 S HN 1.169 nan 8.310 nan 0.000 0.474 167 G N 2.762 111.389 108.800 -0.288 0.000 2.199 167 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 167 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 167 G C 0.097 174.662 174.900 -0.558 0.000 0.982 167 G CA 0.102 44.975 45.100 -0.377 0.000 0.632 167 G HN 1.078 nan 8.290 nan 0.000 0.529 168 V N 2.201 121.824 119.914 -0.486 0.000 2.715 168 V HA 0.474 4.594 4.120 0.000 0.000 0.299 168 V C 0.369 176.151 176.094 -0.520 0.000 1.054 168 V CA -0.124 61.915 62.300 -0.435 0.000 1.077 168 V CB 1.210 32.894 31.823 -0.232 0.000 0.972 168 V HN 0.382 nan 8.190 nan 0.000 0.484 169 H N 2.029 121.008 119.070 -0.151 0.000 3.108 169 H HA 0.239 4.795 4.556 0.000 0.000 0.301 169 H C -0.160 175.013 175.328 -0.257 0.000 1.139 169 H CA -0.335 55.553 56.048 -0.266 0.000 1.552 169 H CB 1.724 31.257 29.762 -0.382 0.000 1.663 169 H HN 0.670 nan 8.280 nan 0.000 0.517 170 T N 3.838 118.355 114.554 -0.062 0.000 2.762 170 T HA 0.335 4.685 4.350 0.000 0.000 0.303 170 T C 0.216 174.898 174.700 -0.030 0.000 0.977 170 T CA -0.445 61.687 62.100 0.052 0.000 0.961 170 T CB -0.537 68.400 68.868 0.114 0.000 0.944 170 T HN 0.122 nan 8.240 nan 0.000 0.481 171 F N 6.124 126.132 119.950 0.097 0.000 2.586 171 F HA 0.304 4.831 4.527 0.000 0.000 0.344 171 F C -1.121 174.713 175.800 0.057 0.000 1.188 171 F CA -1.606 56.437 58.000 0.070 0.000 1.359 171 F CB 0.049 39.088 39.000 0.065 0.000 1.129 171 F HN 0.455 nan 8.300 nan 0.000 0.609 172 P HA 0.232 nan 4.420 nan 0.000 0.275 172 P C -0.974 176.412 177.300 0.144 0.000 1.228 172 P CA -0.429 62.751 63.100 0.134 0.000 0.786 172 P CB 0.813 32.572 31.700 0.099 0.000 0.927 173 A N 2.588 125.458 122.820 0.084 0.000 2.507 173 A HA 0.315 4.635 4.320 0.000 0.000 0.235 173 A C -0.107 177.536 177.584 0.098 0.000 1.070 173 A CA 0.076 52.170 52.037 0.094 0.000 0.768 173 A CB -0.059 18.913 19.000 -0.046 0.000 1.011 173 A HN 0.411 nan 8.150 nan 0.000 0.502 174 V N 3.375 123.399 119.914 0.183 0.000 2.532 174 V HA 0.169 4.289 4.120 0.000 0.000 0.294 174 V C -0.654 175.599 176.094 0.264 0.000 1.036 174 V CA -0.578 61.832 62.300 0.183 0.000 0.876 174 V CB 1.512 33.407 31.823 0.119 0.000 1.012 174 V HN 0.832 nan 8.190 nan 0.000 0.432 175 L N 7.364 128.789 121.223 0.338 0.000 2.704 175 L HA 0.159 4.499 4.340 0.000 0.000 0.279 175 L C 0.970 177.876 176.870 0.060 0.000 1.147 175 L CA 0.555 55.501 54.840 0.177 0.000 0.994 175 L CB 0.143 42.293 42.059 0.153 0.000 1.332 175 L HN 0.793 nan 8.230 nan 0.000 0.471 176 Q N 2.400 122.219 119.800 0.032 0.000 2.471 176 Q HA 0.223 4.563 4.340 0.000 0.000 0.223 176 Q C 0.642 176.637 176.000 -0.007 0.000 1.045 176 Q CA -0.401 55.416 55.803 0.023 0.000 0.956 176 Q CB 0.303 29.060 28.738 0.031 0.000 1.249 176 Q HN 0.608 nan 8.270 nan 0.000 0.549 177 S N 0.630 116.330 115.700 -0.000 0.000 2.731 177 S HA 0.128 4.598 4.470 0.000 0.000 0.249 177 S C 0.211 174.799 174.600 -0.021 0.000 1.390 177 S CA 0.781 58.976 58.200 -0.008 0.000 0.964 177 S CB -0.287 62.911 63.200 -0.003 0.000 0.965 177 S HN 1.418 nan 8.310 nan 0.000 0.579 178 S N -0.588 115.099 115.700 -0.022 0.000 3.513 178 S HA -0.091 4.379 4.470 0.000 0.000 0.636 178 S C 0.787 175.357 174.600 -0.050 0.000 2.452 178 S CA 0.760 58.942 58.200 -0.030 0.000 2.644 178 S CB -1.715 61.472 63.200 -0.022 0.000 0.331 178 S HN 2.037 nan 8.310 nan 0.000 1.787 179 G N -0.039 108.721 108.800 -0.067 0.000 3.044 179 G HA2 0.508 4.468 3.960 0.000 0.000 0.223 179 G HA3 0.508 4.468 3.960 0.000 0.000 0.223 179 G C 0.241 175.063 174.900 -0.129 0.000 1.123 179 G CA 0.382 45.431 45.100 -0.084 0.000 0.765 179 G HN 0.848 nan 8.290 nan 0.000 0.546 180 L N -0.335 120.807 121.223 -0.135 0.000 2.399 180 L HA 0.601 4.941 4.340 0.000 0.000 0.265 180 L C -0.346 176.324 176.870 -0.333 0.000 1.089 180 L CA -1.526 53.193 54.840 -0.201 0.000 0.802 180 L CB 0.176 42.223 42.059 -0.021 0.000 1.180 180 L HN -0.068 nan 8.230 nan 0.000 0.454 181 Y N -0.546 119.648 120.300 -0.176 0.000 2.316 181 Y HA 0.584 5.135 4.550 0.000 0.000 0.324 181 Y C 0.625 176.611 175.900 0.144 0.000 1.267 181 Y CA -0.629 57.360 58.100 -0.185 0.000 1.311 181 Y CB 1.601 39.719 38.460 -0.569 0.000 1.267 181 Y HN 0.599 nan 8.280 nan 0.000 0.516 182 S N 2.882 118.834 115.700 0.419 0.000 2.680 182 S HA 0.588 5.058 4.470 0.000 0.000 0.262 182 S C -1.754 173.010 174.600 0.274 0.000 1.138 182 S CA -0.747 57.681 58.200 0.379 0.000 1.072 182 S CB -0.410 62.926 63.200 0.228 0.000 1.097 182 S HN 0.572 nan 8.310 nan 0.000 0.468 183 L N 2.268 123.641 121.223 0.249 0.000 2.319 183 L HA 0.969 5.309 4.340 0.000 0.000 0.267 183 L C -0.258 176.694 176.870 0.136 0.000 1.011 183 L CA -0.435 54.513 54.840 0.181 0.000 0.818 183 L CB 1.679 43.851 42.059 0.187 0.000 1.316 183 L HN 0.399 nan 8.230 nan 0.000 0.432 184 S N 0.577 116.383 115.700 0.177 0.000 2.502 184 S HA 0.661 5.132 4.470 0.000 0.000 0.304 184 S C -0.800 174.015 174.600 0.359 0.000 1.097 184 S CA -0.434 57.883 58.200 0.194 0.000 1.045 184 S CB 1.143 64.401 63.200 0.097 0.000 1.019 184 S HN 0.881 nan 8.310 nan 0.000 0.481 185 S N 3.333 119.221 115.700 0.313 0.000 2.442 185 S HA 0.760 5.230 4.470 0.000 0.000 0.297 185 S C -0.750 174.147 174.600 0.495 0.000 1.131 185 S CA -0.427 58.012 58.200 0.398 0.000 1.092 185 S CB 0.547 63.955 63.200 0.345 0.000 0.998 185 S HN 0.521 nan 8.310 nan 0.000 0.478 186 V N 4.601 124.748 119.914 0.390 0.000 3.001 186 V HA 0.815 4.935 4.120 0.000 0.000 0.314 186 V C -0.539 175.508 176.094 -0.077 0.000 1.099 186 V CA -0.620 61.811 62.300 0.218 0.000 0.989 186 V CB 2.117 34.114 31.823 0.289 0.000 1.040 186 V HN 0.683 nan 8.190 nan 0.000 0.434 187 V N 2.613 122.331 119.914 -0.325 0.000 3.012 187 V HA 0.819 4.939 4.120 0.000 0.000 0.307 187 V C -0.518 175.350 176.094 -0.376 0.000 1.166 187 V CA 0.068 62.062 62.300 -0.512 0.000 0.974 187 V CB 2.724 33.935 31.823 -1.020 0.000 1.040 187 V HN 1.098 nan 8.190 nan 0.000 0.428 188 T N 3.502 117.886 114.554 -0.284 0.000 2.797 188 T HA 0.819 5.169 4.350 0.000 0.000 0.279 188 T C -0.454 174.109 174.700 -0.229 0.000 0.991 188 T CA -0.100 61.884 62.100 -0.194 0.000 0.979 188 T CB 1.238 70.061 68.868 -0.074 0.000 0.943 188 T HN 1.746 nan 8.240 nan 0.000 0.444 189 V N -0.286 119.508 119.914 -0.201 0.000 3.102 189 V HA 0.876 4.996 4.120 0.000 0.000 0.312 189 V C -3.155 172.913 176.094 -0.044 0.000 1.135 189 V CA -3.344 58.868 62.300 -0.145 0.000 1.022 189 V CB 1.553 33.253 31.823 -0.205 0.000 1.056 189 V HN 0.684 nan 8.190 nan 0.000 0.436 190 P HA 0.292 nan 4.420 nan 0.000 0.271 190 P C 0.755 178.076 177.300 0.036 0.000 1.216 190 P CA 0.254 63.363 63.100 0.015 0.000 0.771 190 P CB 1.197 32.910 31.700 0.021 0.000 0.864 191 S N 2.219 117.935 115.700 0.026 0.000 2.353 191 S HA -0.172 4.298 4.470 0.000 0.000 0.222 191 S C 1.967 176.591 174.600 0.040 0.000 1.035 191 S CA 2.044 60.264 58.200 0.034 0.000 1.025 191 S CB -0.888 62.326 63.200 0.022 0.000 0.902 191 S HN 0.703 nan 8.310 nan 0.000 0.440 192 S N 1.323 117.041 115.700 0.029 0.000 2.484 192 S HA -0.153 4.318 4.470 0.000 0.000 0.250 192 S C 1.850 176.468 174.600 0.029 0.000 0.995 192 S CA 1.768 59.983 58.200 0.024 0.000 0.967 192 S CB -0.633 62.577 63.200 0.017 0.000 0.752 192 S HN 0.649 nan 8.310 nan 0.000 0.517 193 S N 2.097 117.827 115.700 0.049 0.000 2.362 193 S HA 0.041 4.511 4.470 0.000 0.000 0.221 193 S C 1.787 176.408 174.600 0.035 0.000 1.032 193 S CA 0.863 59.096 58.200 0.055 0.000 0.973 193 S CB -1.092 62.181 63.200 0.121 0.000 0.849 193 S HN 0.512 nan 8.310 nan 0.000 0.465 194 L N 1.989 123.260 121.223 0.079 0.000 2.288 194 L HA -0.193 4.147 4.340 0.000 0.000 0.218 194 L C 2.669 179.539 176.870 -0.000 0.000 1.088 194 L CA 1.524 56.402 54.840 0.064 0.000 0.786 194 L CB -1.157 40.952 42.059 0.083 0.000 0.889 194 L HN 0.593 nan 8.230 nan 0.000 0.441 195 G N -1.435 107.363 108.800 -0.003 0.000 2.439 195 G HA2 -0.197 3.763 3.960 0.000 0.000 0.212 195 G HA3 -0.197 3.763 3.960 0.000 0.000 0.212 195 G C 1.637 176.516 174.900 -0.036 0.000 1.199 195 G CA 0.899 45.991 45.100 -0.014 0.000 0.807 195 G HN 0.409 nan 8.290 nan 0.000 0.537 196 T N -1.985 112.547 114.554 -0.037 0.000 3.067 196 T HA 0.157 4.507 4.350 0.000 0.000 0.261 196 T C 1.026 175.674 174.700 -0.086 0.000 1.110 196 T CA 0.582 62.654 62.100 -0.047 0.000 1.113 196 T CB 0.107 68.957 68.868 -0.030 0.000 0.917 196 T HN 0.091 nan 8.240 nan 0.000 0.499 197 Q N 1.323 121.040 119.800 -0.139 0.000 2.309 197 Q HA 0.478 4.819 4.340 0.000 0.000 0.264 197 Q C -0.714 174.999 176.000 -0.477 0.000 1.008 197 Q CA -0.172 55.462 55.803 -0.282 0.000 0.853 197 Q CB 2.076 30.634 28.738 -0.302 0.000 1.314 197 Q HN 0.370 nan 8.270 nan 0.000 0.448 198 T N 1.349 115.610 114.554 -0.487 0.000 2.940 198 T HA 0.715 5.065 4.350 0.000 0.000 0.288 198 T C -1.488 172.876 174.700 -0.561 0.000 1.033 198 T CA -0.173 61.680 62.100 -0.412 0.000 1.033 198 T CB 0.519 69.293 68.868 -0.157 0.000 1.079 198 T HN 0.347 nan 8.240 nan 0.000 0.496 199 Y N 2.329 122.700 120.300 0.118 0.000 2.470 199 Y HA 0.639 5.189 4.550 0.000 0.000 0.341 199 Y C -0.306 175.735 175.900 0.236 0.000 1.021 199 Y CA -1.512 56.715 58.100 0.212 0.000 1.025 199 Y CB 1.714 40.325 38.460 0.253 0.000 1.266 199 Y HN 0.464 nan 8.280 nan 0.000 0.448 200 I N 2.184 122.993 120.570 0.399 0.000 2.619 200 I HA 0.462 4.632 4.170 0.000 0.000 0.292 200 I C -0.331 175.703 176.117 -0.137 0.000 1.100 200 I CA -1.067 60.307 61.300 0.123 0.000 1.043 200 I CB 1.269 39.293 38.000 0.041 0.000 1.239 200 I HN 0.749 nan 8.210 nan 0.000 0.420 201 c N 3.167 121.445 118.600 -0.537 0.000 2.366 201 c HA 0.699 5.269 4.570 0.000 0.000 0.345 201 c C -0.113 173.661 174.090 -0.526 0.000 1.209 201 c CA -0.566 55.128 56.329 -1.060 0.000 2.050 201 c CB 0.225 41.845 42.510 -1.483 0.000 2.359 201 c HN 0.869 nan 8.230 nan 0.000 0.527 202 N N 1.895 120.322 118.700 -0.455 0.000 2.776 202 N HA 0.428 5.168 4.740 0.000 0.000 0.245 202 N C -0.934 174.443 175.510 -0.221 0.000 1.121 202 N CA -0.416 52.482 53.050 -0.253 0.000 0.852 202 N CB 1.510 39.899 38.487 -0.164 0.000 1.142 202 N HN 0.621 nan 8.380 nan 0.000 0.514 203 V N 2.184 121.969 119.914 -0.215 0.000 2.555 203 V HA 0.175 4.295 4.120 0.000 0.000 0.286 203 V C 0.024 176.051 176.094 -0.111 0.000 1.044 203 V CA -0.217 61.975 62.300 -0.181 0.000 1.026 203 V CB 0.856 32.553 31.823 -0.210 0.000 0.981 203 V HN 0.740 nan 8.190 nan 0.000 0.480 204 N N 3.973 122.631 118.700 -0.071 0.000 2.461 204 N HA 0.183 4.923 4.740 0.000 0.000 0.284 204 N C -1.245 174.311 175.510 0.075 0.000 1.049 204 N CA -0.526 52.520 53.050 -0.007 0.000 0.889 204 N CB 1.202 39.683 38.487 -0.010 0.000 1.365 204 N HN 0.732 nan 8.380 nan 0.000 0.499 205 H N 4.289 123.345 119.070 -0.024 0.000 2.410 205 H HA 0.330 4.886 4.556 0.000 0.000 0.232 205 H C 0.821 176.181 175.328 0.052 0.000 1.535 205 H CA -0.338 55.730 56.048 0.033 0.000 1.310 205 H CB 0.379 30.179 29.762 0.064 0.000 1.518 205 H HN 0.568 nan 8.280 nan 0.000 0.545 206 K N 1.649 122.066 120.400 0.029 0.000 2.077 206 K HA -0.160 4.160 4.320 0.000 0.000 0.213 206 K C -0.943 175.564 176.600 -0.155 0.000 1.051 206 K CA 1.753 58.014 56.287 -0.045 0.000 0.929 206 K CB -1.045 31.456 32.500 0.002 0.000 0.715 206 K HN 0.436 nan 8.250 nan 0.000 0.451 207 P HA -0.118 nan 4.420 nan 0.000 0.231 207 P C 0.212 177.328 177.300 -0.306 0.000 1.154 207 P CA 1.346 64.291 63.100 -0.259 0.000 0.762 207 P CB -0.061 31.524 31.700 -0.191 0.000 0.790 208 S N -3.641 111.852 115.700 -0.345 0.000 2.976 208 S HA 0.163 4.633 4.470 0.000 0.000 0.252 208 S C 0.810 175.361 174.600 -0.082 0.000 0.940 208 S CA 0.205 58.304 58.200 -0.169 0.000 1.283 208 S CB -1.131 61.995 63.200 -0.124 0.000 1.194 208 S HN 0.120 nan 8.310 nan 0.000 0.662 209 N N 0.945 119.596 118.700 -0.082 0.000 2.929 209 N HA -0.203 4.538 4.740 0.000 0.000 0.234 209 N C -0.268 175.236 175.510 -0.011 0.000 0.908 209 N CA 1.885 54.915 53.050 -0.034 0.000 0.993 209 N CB -2.235 36.240 38.487 -0.020 0.000 1.075 209 N HN 0.515 nan 8.380 nan 0.000 0.603 210 T N 0.711 115.268 114.554 0.004 0.000 2.937 210 T HA 0.256 4.607 4.350 0.000 0.000 0.316 210 T C 0.242 174.962 174.700 0.033 0.000 1.079 210 T CA 1.052 63.179 62.100 0.044 0.000 1.131 210 T CB 0.777 69.722 68.868 0.129 0.000 1.000 210 T HN 0.584 nan 8.240 nan 0.000 0.549 211 K N 1.470 121.872 120.400 0.004 0.000 2.579 211 K HA 0.553 4.873 4.320 0.000 0.000 0.257 211 K C -2.144 174.428 176.600 -0.046 0.000 0.950 211 K CA -0.646 55.628 56.287 -0.022 0.000 0.862 211 K CB 1.080 33.567 32.500 -0.020 0.000 1.317 211 K HN 0.362 nan 8.250 nan 0.000 0.436 212 V N 2.575 122.443 119.914 -0.076 0.000 3.007 212 V HA 0.546 4.666 4.120 0.000 0.000 0.311 212 V C -1.362 174.661 176.094 -0.118 0.000 1.120 212 V CA -0.771 61.472 62.300 -0.096 0.000 0.980 212 V CB 2.421 34.169 31.823 -0.125 0.000 1.033 212 V HN 0.883 nan 8.190 nan 0.000 0.429 213 D N 2.591 122.928 120.400 -0.106 0.000 2.378 213 D HA 0.219 4.859 4.640 0.000 0.000 0.265 213 D C -0.422 175.816 176.300 -0.104 0.000 1.229 213 D CA -0.433 53.499 54.000 -0.113 0.000 0.914 213 D CB 1.455 42.210 40.800 -0.076 0.000 1.140 213 D HN 0.233 nan 8.370 nan 0.000 0.516 214 K N 1.767 122.084 120.400 -0.139 0.000 2.349 214 K HA 0.083 4.403 4.320 0.000 0.000 0.289 214 K C 0.081 176.650 176.600 -0.051 0.000 1.064 214 K CA -0.338 55.890 56.287 -0.098 0.000 0.947 214 K CB 0.933 33.359 32.500 -0.123 0.000 1.007 214 K HN 0.188 nan 8.250 nan 0.000 0.478 215 K N 3.974 124.376 120.400 0.003 0.000 2.292 215 K HA 0.122 4.442 4.320 0.000 0.000 0.290 215 K C -0.646 176.015 176.600 0.102 0.000 1.083 215 K CA -0.490 55.831 56.287 0.057 0.000 0.918 215 K CB 0.510 33.035 32.500 0.041 0.000 1.089 215 K HN 0.184 nan 8.250 nan 0.000 0.473 216 V N 4.993 125.019 119.914 0.188 0.000 2.470 216 V HA 0.119 4.239 4.120 0.000 0.000 0.276 216 V C -0.018 176.199 176.094 0.205 0.000 1.040 216 V CA -0.069 62.365 62.300 0.223 0.000 1.008 216 V CB 0.624 32.660 31.823 0.355 0.000 0.990 216 V HN 0.810 nan 8.190 nan 0.000 0.477 217 E N 6.513 126.799 120.200 0.144 0.000 2.312 217 E HA 0.389 4.739 4.350 0.000 0.000 0.267 217 E C -2.589 174.074 176.600 0.105 0.000 0.894 217 E CA -2.267 54.201 56.400 0.113 0.000 0.773 217 E CB 2.158 31.903 29.700 0.075 0.000 1.241 217 E HN 0.414 nan 8.360 nan 0.000 0.432 218 P HA 0.025 nan 4.420 nan 0.000 0.252 218 P C -0.496 176.839 177.300 0.059 0.000 1.694 218 P CA 0.259 63.405 63.100 0.077 0.000 1.163 218 P CB 0.109 31.851 31.700 0.069 0.000 1.934 219 K N 0.000 120.437 120.400 0.061 0.000 2.780 219 K HA 0.000 4.320 4.320 0.000 0.000 0.191 219 K CA 0.000 56.316 56.287 0.049 0.000 0.838 219 K CB 0.000 32.532 32.500 0.052 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543