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 1igj_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLNWYLQKA GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGIYFcSQ TTHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.274 176.300 -0.043 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 2 V N 2.777 122.659 119.914 -0.053 0.000 2.322 2 V HA 0.192 4.312 4.120 -0.000 0.000 0.258 2 V C 0.489 176.571 176.094 -0.020 0.000 1.074 2 V CA -0.676 61.578 62.300 -0.077 0.000 0.909 2 V CB 1.042 32.788 31.823 -0.128 0.000 1.090 2 V HN 0.434 nan 8.190 nan 0.000 0.486 3 V N 7.256 127.164 119.914 -0.011 0.000 2.486 3 V HA -0.015 4.105 4.120 -0.000 0.000 0.290 3 V C 0.622 176.732 176.094 0.026 0.000 0.991 3 V CA 0.527 62.835 62.300 0.013 0.000 1.142 3 V CB 0.020 31.849 31.823 0.011 0.000 0.926 3 V HN 0.670 nan 8.190 nan 0.000 0.472 4 M N 4.563 124.184 119.600 0.035 0.000 2.277 4 M HA 0.381 4.861 4.480 -0.000 0.000 0.350 4 M C 0.174 176.509 176.300 0.058 0.000 1.180 4 M CA -0.031 55.292 55.300 0.039 0.000 1.103 4 M CB 1.029 33.637 32.600 0.014 0.000 1.577 4 M HN 0.528 nan 8.290 nan 0.000 0.459 5 T N 3.100 117.694 114.554 0.068 0.000 3.068 5 T HA 0.362 4.712 4.350 -0.000 0.000 0.364 5 T C -0.117 174.640 174.700 0.095 0.000 1.161 5 T CA -0.597 61.548 62.100 0.074 0.000 1.155 5 T CB 0.629 69.533 68.868 0.059 0.000 1.060 5 T HN 0.490 nan 8.240 nan 0.000 0.513 6 Q N 1.857 121.721 119.800 0.108 0.000 2.259 6 Q HA 0.605 4.945 4.340 -0.000 0.000 0.249 6 Q C -0.220 175.846 176.000 0.111 0.000 0.914 6 Q CA -0.347 55.541 55.803 0.142 0.000 0.904 6 Q CB 1.130 29.972 28.738 0.174 0.000 1.213 6 Q HN 0.512 nan 8.270 nan 0.000 0.428 7 T N 2.102 116.724 114.554 0.113 0.000 2.900 7 T HA 0.499 4.849 4.350 -0.000 0.000 0.303 7 T C -2.516 172.234 174.700 0.083 0.000 1.142 7 T CA -1.255 60.893 62.100 0.079 0.000 1.007 7 T CB 1.724 70.630 68.868 0.063 0.000 1.156 7 T HN 0.444 nan 8.240 nan 0.000 0.490 8 P HA 0.395 nan 4.420 nan 0.000 0.277 8 P C 0.519 177.845 177.300 0.043 0.000 1.271 8 P CA -0.650 62.475 63.100 0.042 0.000 0.795 8 P CB 1.236 32.954 31.700 0.030 0.000 1.101 9 L N -0.426 120.810 121.223 0.022 0.000 2.023 9 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 9 L C 1.184 178.059 176.870 0.009 0.000 1.073 9 L CA 1.466 56.311 54.840 0.010 0.000 0.745 9 L CB -0.610 41.440 42.059 -0.015 0.000 0.900 9 L HN 0.329 nan 8.230 nan 0.000 0.435 10 S N 0.587 116.291 115.700 0.007 0.000 2.498 10 S HA 0.436 4.906 4.470 -0.000 0.000 0.317 10 S C -0.683 173.941 174.600 0.040 0.000 1.090 10 S CA -0.429 57.783 58.200 0.021 0.000 1.089 10 S CB 1.974 65.173 63.200 -0.002 0.000 0.997 10 S HN 0.042 nan 8.310 nan 0.000 0.470 11 L N 6.663 127.923 121.223 0.061 0.000 2.264 11 L HA 0.515 4.855 4.340 -0.000 0.000 0.287 11 L C -2.493 174.426 176.870 0.083 0.000 1.039 11 L CA -1.833 53.042 54.840 0.060 0.000 0.829 11 L CB 0.891 42.981 42.059 0.050 0.000 1.211 11 L HN 0.283 nan 8.230 nan 0.000 0.427 12 P HA 0.284 nan 4.420 nan 0.000 0.293 12 P C -0.963 176.390 177.300 0.088 0.000 1.313 12 P CA -0.169 63.006 63.100 0.124 0.000 0.787 12 P CB 1.605 33.413 31.700 0.181 0.000 0.910 13 V N 1.030 120.991 119.914 0.078 0.000 3.164 13 V HA 0.808 4.928 4.120 -0.000 0.000 0.313 13 V C -0.103 176.012 176.094 0.034 0.000 1.188 13 V CA -0.898 61.431 62.300 0.047 0.000 1.058 13 V CB 1.559 33.405 31.823 0.039 0.000 1.110 13 V HN 0.500 nan 8.190 nan 0.000 0.453 14 S N 0.207 115.916 115.700 0.015 0.000 2.677 14 S HA 0.737 5.206 4.470 -0.000 0.000 0.304 14 S C -0.634 173.965 174.600 -0.001 0.000 1.108 14 S CA -0.802 57.398 58.200 -0.000 0.000 0.944 14 S CB 1.558 64.754 63.200 -0.007 0.000 1.127 14 S HN 0.726 nan 8.310 nan 0.000 0.511 15 L N 1.814 123.032 121.223 -0.008 0.000 2.319 15 L HA 0.491 4.831 4.340 -0.000 0.000 0.280 15 L C 1.268 178.129 176.870 -0.015 0.000 1.099 15 L CA 0.247 55.082 54.840 -0.008 0.000 0.828 15 L CB 0.235 42.288 42.059 -0.010 0.000 1.150 15 L HN 1.134 nan 8.230 nan 0.000 0.442 16 G N 1.885 110.674 108.800 -0.019 0.000 2.141 16 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.231 16 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.231 16 G C -0.095 174.788 174.900 -0.029 0.000 0.984 16 G CA -0.289 44.794 45.100 -0.029 0.000 0.660 16 G HN 0.622 nan 8.290 nan 0.000 0.525 17 D N -0.008 120.379 120.400 -0.023 0.000 2.478 17 D HA 0.590 5.230 4.640 -0.000 0.000 0.269 17 D C 0.814 177.094 176.300 -0.034 0.000 1.232 17 D CA -0.058 53.929 54.000 -0.022 0.000 1.059 17 D CB 0.291 41.084 40.800 -0.012 0.000 1.104 17 D HN 0.261 nan 8.370 nan 0.000 0.566 18 Q N -0.566 119.214 119.800 -0.034 0.000 2.222 18 Q HA 0.698 5.038 4.340 -0.000 0.000 0.252 18 Q C -0.985 174.989 176.000 -0.043 0.000 0.926 18 Q CA -0.637 55.138 55.803 -0.047 0.000 0.899 18 Q CB 1.965 30.675 28.738 -0.046 0.000 1.250 18 Q HN 0.440 nan 8.270 nan 0.000 0.441 19 A N 1.313 124.096 122.820 -0.061 0.000 2.318 19 A HA 0.753 5.073 4.320 -0.000 0.000 0.317 19 A C -0.986 176.535 177.584 -0.105 0.000 1.159 19 A CA -0.650 51.345 52.037 -0.070 0.000 0.799 19 A CB 1.058 20.011 19.000 -0.080 0.000 1.194 19 A HN 0.597 nan 8.150 nan 0.000 0.479 20 S N 1.932 117.580 115.700 -0.086 0.000 2.552 20 S HA 0.691 5.160 4.470 -0.000 0.000 0.314 20 S C -0.666 173.885 174.600 -0.082 0.000 1.099 20 S CA -0.252 57.895 58.200 -0.089 0.000 1.070 20 S CB 0.790 63.962 63.200 -0.048 0.000 0.998 20 S HN 0.562 nan 8.310 nan 0.000 0.474 21 I N 2.340 122.840 120.570 -0.118 0.000 2.498 21 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 21 I C -0.344 175.824 176.117 0.086 0.000 1.032 21 I CA -0.396 60.876 61.300 -0.047 0.000 1.073 21 I CB 2.241 40.142 38.000 -0.164 0.000 1.251 21 I HN 0.498 nan 8.210 nan 0.000 0.426 22 S N 4.192 119.997 115.700 0.175 0.000 2.525 22 S HA 0.532 5.002 4.470 -0.000 0.000 0.290 22 S C -0.828 173.970 174.600 0.331 0.000 1.152 22 S CA -0.679 57.660 58.200 0.231 0.000 1.072 22 S CB 1.894 65.173 63.200 0.132 0.000 1.027 22 S HN 0.714 nan 8.310 nan 0.000 0.500 23 c N 3.948 122.766 118.600 0.365 0.000 2.446 23 c HA 0.610 5.180 4.570 -0.000 0.000 0.329 23 c C -0.646 173.613 174.090 0.282 0.000 1.166 23 c CA -0.551 55.946 56.329 0.280 0.000 1.341 23 c CB 0.085 42.698 42.510 0.171 0.000 1.970 23 c HN 0.970 nan 8.230 nan 0.000 0.452 24 R N 3.876 124.482 120.500 0.177 0.000 2.637 24 R HA 0.679 5.019 4.340 -0.000 0.000 0.291 24 R C -0.515 175.861 176.300 0.127 0.000 0.963 24 R CA -0.272 55.904 56.100 0.127 0.000 0.901 24 R CB 2.390 32.730 30.300 0.066 0.000 1.160 24 R HN 0.823 nan 8.270 nan 0.000 0.457 25 S N 0.097 115.872 115.700 0.125 0.000 2.537 25 S HA 0.126 4.596 4.470 -0.000 0.000 0.301 25 S C 1.175 175.805 174.600 0.049 0.000 1.092 25 S CA -0.868 57.398 58.200 0.109 0.000 1.048 25 S CB 1.890 65.198 63.200 0.179 0.000 1.053 25 S HN 0.725 nan 8.310 nan 0.000 0.501 26 S N 1.262 116.977 115.700 0.024 0.000 2.383 26 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 26 S C 1.146 175.736 174.600 -0.016 0.000 1.026 26 S CA 1.015 59.212 58.200 -0.004 0.000 0.981 26 S CB -0.399 62.788 63.200 -0.021 0.000 0.818 26 S HN 1.069 nan 8.310 nan 0.000 0.472 27 S N 0.390 116.098 115.700 0.014 0.000 2.822 27 S HA 0.167 4.637 4.470 -0.000 0.000 0.251 27 S C 0.144 174.756 174.600 0.020 0.000 0.946 27 S CA -0.153 58.058 58.200 0.019 0.000 1.377 27 S CB -0.676 62.536 63.200 0.021 0.000 1.230 27 S HN 0.616 nan 8.310 nan 0.000 0.671 28 N N 1.067 119.782 118.700 0.024 0.000 2.451 28 N HA 0.322 5.062 4.740 -0.000 0.000 0.271 28 N C 1.114 176.627 175.510 0.004 0.000 1.410 28 N CA 0.308 53.373 53.050 0.025 0.000 0.884 28 N CB 0.288 38.805 38.487 0.049 0.000 1.332 28 N HN 0.631 nan 8.380 nan 0.000 0.498 29 G N 0.745 109.536 108.800 -0.014 0.000 2.353 29 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.258 29 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.258 29 G C -0.089 174.759 174.900 -0.086 0.000 1.013 29 G CA 0.246 45.325 45.100 -0.035 0.000 0.622 29 G HN 0.534 nan 8.290 nan 0.000 0.535 30 N N 1.197 119.807 118.700 -0.150 0.000 2.530 30 N HA 0.437 5.177 4.740 -0.000 0.000 0.277 30 N C -0.408 174.812 175.510 -0.483 0.000 1.168 30 N CA 0.622 53.466 53.050 -0.344 0.000 0.979 30 N CB 1.006 39.196 38.487 -0.497 0.000 1.141 30 N HN 0.221 nan 8.380 nan 0.000 0.459 31 T N 1.832 116.103 114.554 -0.473 0.000 2.797 31 T HA 0.331 4.681 4.350 -0.000 0.000 0.279 31 T C -0.625 173.780 174.700 -0.492 0.000 0.991 31 T CA -0.361 61.544 62.100 -0.326 0.000 0.979 31 T CB 0.301 69.123 68.868 -0.077 0.000 0.943 31 T HN 0.250 nan 8.240 nan 0.000 0.444 32 Y N 2.990 123.232 120.300 -0.097 0.000 2.854 32 Y HA 0.575 5.125 4.550 -0.000 0.000 0.330 32 Y C -0.290 175.474 175.900 -0.227 0.000 1.037 32 Y CA -1.096 56.930 58.100 -0.124 0.000 1.263 32 Y CB 0.582 38.977 38.460 -0.108 0.000 1.120 32 Y HN 0.440 nan 8.280 nan 0.000 0.532 33 L N 3.654 124.745 121.223 -0.220 0.000 2.362 33 L HA 0.673 5.013 4.340 -0.000 0.000 0.275 33 L C -1.387 175.281 176.870 -0.336 0.000 0.998 33 L CA -0.340 54.227 54.840 -0.455 0.000 0.820 33 L CB 1.107 42.616 42.059 -0.917 0.000 1.270 33 L HN 0.371 nan 8.230 nan 0.000 0.415 34 N N 3.539 121.997 118.700 -0.403 0.000 2.265 34 N HA 0.559 5.298 4.740 -0.000 0.000 0.300 34 N C -1.912 173.254 175.510 -0.573 0.000 1.148 34 N CA -0.269 52.563 53.050 -0.364 0.000 0.772 34 N CB 1.599 39.887 38.487 -0.332 0.000 1.434 34 N HN 0.528 nan 8.380 nan 0.000 0.481 35 W N 0.630 121.695 121.300 -0.391 0.000 2.883 35 W HA 0.492 5.152 4.660 -0.000 0.000 0.335 35 W C -0.985 175.278 176.519 -0.426 0.000 1.083 35 W CA -0.480 56.722 57.345 -0.239 0.000 1.233 35 W CB 1.140 30.546 29.460 -0.089 0.000 1.412 35 W HN 0.332 nan 8.180 nan 0.000 0.490 36 Y N 2.806 123.375 120.300 0.447 0.000 2.462 36 Y HA 0.606 5.156 4.550 -0.000 0.000 0.346 36 Y C -0.579 175.483 175.900 0.271 0.000 0.976 36 Y CA -1.281 57.007 58.100 0.313 0.000 1.044 36 Y CB 1.690 40.334 38.460 0.307 0.000 1.230 36 Y HN 0.172 nan 8.280 nan 0.000 0.455 37 L N 3.072 124.436 121.223 0.235 0.000 2.325 37 L HA 0.568 4.908 4.340 -0.000 0.000 0.278 37 L C -0.862 176.050 176.870 0.070 0.000 1.023 37 L CA -0.610 54.187 54.840 -0.071 0.000 0.811 37 L CB 1.809 43.700 42.059 -0.281 0.000 1.249 37 L HN 0.754 nan 8.230 nan 0.000 0.431 38 Q N 4.379 124.202 119.800 0.038 0.000 2.339 38 Q HA 0.345 4.685 4.340 -0.000 0.000 0.268 38 Q C -1.171 174.827 176.000 -0.004 0.000 1.027 38 Q CA -0.609 55.251 55.803 0.094 0.000 0.759 38 Q CB 1.319 30.215 28.738 0.264 0.000 1.244 38 Q HN 0.679 nan 8.270 nan 0.000 0.464 39 K N 1.789 122.190 120.400 0.002 0.000 2.118 39 K HA 0.551 4.871 4.320 -0.000 0.000 0.264 39 K C -0.624 175.987 176.600 0.018 0.000 1.000 39 K CA -0.233 56.053 56.287 -0.002 0.000 0.929 39 K CB 0.993 33.502 32.500 0.013 0.000 1.021 39 K HN 0.727 nan 8.250 nan 0.000 0.463 40 A N 1.598 124.430 122.820 0.020 0.000 2.520 40 A HA 0.343 4.662 4.320 -0.000 0.000 0.245 40 A C 1.039 178.640 177.584 0.028 0.000 1.072 40 A CA 0.848 52.902 52.037 0.029 0.000 0.761 40 A CB -0.694 18.325 19.000 0.032 0.000 1.004 40 A HN 1.019 nan 8.150 nan 0.000 0.499 41 G N 1.473 110.290 108.800 0.029 0.000 2.179 41 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 41 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 41 G C 0.123 175.035 174.900 0.020 0.000 0.977 41 G CA 0.817 45.931 45.100 0.024 0.000 0.641 41 G HN 0.997 nan 8.290 nan 0.000 0.533 42 Q N -0.282 119.532 119.800 0.023 0.000 2.552 42 Q HA 0.691 5.031 4.340 -0.000 0.000 0.289 42 Q C 0.096 176.107 176.000 0.018 0.000 1.097 42 Q CA -0.416 55.399 55.803 0.020 0.000 0.812 42 Q CB 1.506 30.260 28.738 0.026 0.000 1.460 42 Q HN 0.308 nan 8.270 nan 0.000 0.452 43 S N 0.967 116.672 115.700 0.008 0.000 2.608 43 S HA 0.332 4.802 4.470 -0.000 0.000 0.261 43 S C -2.318 172.289 174.600 0.011 0.000 1.314 43 S CA -0.974 57.219 58.200 -0.012 0.000 0.992 43 S CB -0.164 63.022 63.200 -0.023 0.000 0.935 43 S HN 0.314 nan 8.310 nan 0.000 0.564 44 P HA 0.274 nan 4.420 nan 0.000 0.271 44 P C -0.358 176.992 177.300 0.083 0.000 1.233 44 P CA -0.256 62.869 63.100 0.041 0.000 0.789 44 P CB 0.453 32.079 31.700 -0.122 0.000 0.951 45 K N 1.290 121.809 120.400 0.198 0.000 2.508 45 K HA 0.395 4.715 4.320 -0.000 0.000 0.260 45 K C -1.532 175.239 176.600 0.285 0.000 0.949 45 K CA -1.009 55.394 56.287 0.194 0.000 0.834 45 K CB 1.604 34.193 32.500 0.149 0.000 1.365 45 K HN 0.238 nan 8.250 nan 0.000 0.437 46 L N 5.199 126.508 121.223 0.143 0.000 2.342 46 L HA 0.197 4.537 4.340 -0.000 0.000 0.285 46 L C 0.721 177.647 176.870 0.093 0.000 1.095 46 L CA 0.482 55.308 54.840 -0.023 0.000 0.843 46 L CB -0.112 41.745 42.059 -0.336 0.000 1.201 46 L HN 0.718 nan 8.230 nan 0.000 0.445 47 L N 4.878 126.133 121.223 0.053 0.000 2.121 47 L HA 0.230 4.570 4.340 -0.000 0.000 0.200 47 L C 0.141 177.099 176.870 0.146 0.000 1.077 47 L CA 0.572 55.458 54.840 0.075 0.000 0.766 47 L CB 0.111 42.115 42.059 -0.092 0.000 0.931 47 L HN 0.443 nan 8.230 nan 0.000 0.452 48 I N -0.758 119.890 120.570 0.130 0.000 2.548 48 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 48 I C -1.051 175.147 176.117 0.136 0.000 1.103 48 I CA -0.557 60.827 61.300 0.139 0.000 1.049 48 I CB 1.915 39.992 38.000 0.129 0.000 1.232 48 I HN -0.037 nan 8.210 nan 0.000 0.429 49 Y N 3.784 124.102 120.300 0.030 0.000 2.488 49 Y HA 0.621 5.171 4.550 -0.000 0.000 0.325 49 Y C 0.177 176.082 175.900 0.009 0.000 1.204 49 Y CA -2.195 55.894 58.100 -0.019 0.000 1.229 49 Y CB 0.554 39.014 38.460 0.001 0.000 1.274 49 Y HN 0.443 nan 8.280 nan 0.000 0.493 50 K N 1.757 122.177 120.400 0.033 0.000 4.418 50 K HA -0.245 4.075 4.320 -0.000 0.000 0.285 50 K C 0.736 177.260 176.600 -0.127 0.000 0.874 50 K CA 0.782 57.022 56.287 -0.078 0.000 0.844 50 K CB -1.066 31.399 32.500 -0.059 0.000 1.691 50 K HN 0.978 nan 8.250 nan 0.000 0.433 51 V N -0.367 119.495 119.914 -0.087 0.000 0.639 51 V HA -0.474 3.646 4.120 -0.000 0.000 0.082 51 V C 1.375 177.494 176.094 0.041 0.000 2.362 51 V CA 3.126 65.438 62.300 0.020 0.000 3.546 51 V CB -0.603 31.269 31.823 0.081 0.000 1.041 51 V HN 0.963 nan 8.190 nan 0.000 0.977 52 S N -1.738 113.937 115.700 -0.041 0.000 2.666 52 S HA 0.332 4.802 4.470 -0.000 0.000 0.239 52 S C 0.282 174.810 174.600 -0.120 0.000 1.031 52 S CA 0.152 58.325 58.200 -0.046 0.000 1.015 52 S CB -0.045 63.140 63.200 -0.025 0.000 0.981 52 S HN 0.752 nan 8.310 nan 0.000 0.547 53 N N 2.686 121.218 118.700 -0.281 0.000 2.414 53 N HA 0.270 5.010 4.740 -0.000 0.000 0.256 53 N C -0.698 174.633 175.510 -0.299 0.000 1.029 53 N CA -0.209 52.602 53.050 -0.398 0.000 0.948 53 N CB 1.068 39.039 38.487 -0.861 0.000 1.102 53 N HN 0.267 nan 8.380 nan 0.000 0.496 54 R N 1.366 121.831 120.500 -0.058 0.000 2.489 54 R HA 0.084 4.424 4.340 -0.000 0.000 0.287 54 R C 0.034 176.477 176.300 0.238 0.000 1.053 54 R CA -0.250 55.907 56.100 0.095 0.000 1.036 54 R CB 0.328 30.682 30.300 0.091 0.000 0.966 54 R HN 0.427 nan 8.270 nan 0.000 0.432 55 F N 2.175 122.257 119.950 0.220 0.000 2.471 55 F HA 0.077 4.604 4.527 -0.000 0.000 0.353 55 F C 0.120 176.022 175.800 0.170 0.000 1.113 55 F CA -0.370 57.803 58.000 0.289 0.000 1.262 55 F CB 0.848 39.984 39.000 0.227 0.000 1.146 55 F HN 0.429 nan 8.300 nan 0.000 0.578 56 S N 4.345 119.679 115.700 -0.609 0.000 2.811 56 S HA 0.350 4.820 4.470 -0.000 0.000 0.325 56 S C 0.985 175.269 174.600 -0.527 0.000 1.224 56 S CA 0.858 58.743 58.200 -0.525 0.000 1.125 56 S CB -0.501 62.391 63.200 -0.514 0.000 0.867 56 S HN 1.315 nan 8.310 nan 0.000 0.512 57 G N 2.010 110.694 108.800 -0.193 0.000 2.380 57 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.197 57 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.197 57 G C 0.054 174.978 174.900 0.039 0.000 1.001 57 G CA -0.359 44.693 45.100 -0.080 0.000 0.668 57 G HN 0.704 nan 8.290 nan 0.000 0.483 58 V N 4.458 124.428 119.914 0.093 0.000 2.585 58 V HA 0.378 4.498 4.120 -0.000 0.000 0.296 58 V C -0.849 175.343 176.094 0.163 0.000 1.035 58 V CA -0.586 61.836 62.300 0.203 0.000 1.084 58 V CB 0.910 32.886 31.823 0.254 0.000 0.953 58 V HN 0.375 nan 8.190 nan 0.000 0.483 59 P HA 0.116 nan 4.420 nan 0.000 0.274 59 P C 0.462 177.793 177.300 0.051 0.000 1.231 59 P CA -0.340 62.806 63.100 0.075 0.000 0.790 59 P CB 0.667 32.376 31.700 0.016 0.000 0.951 60 D N 2.841 123.241 120.400 0.002 0.000 2.322 60 D HA -0.226 4.414 4.640 -0.000 0.000 0.210 60 D C 1.239 177.505 176.300 -0.057 0.000 0.983 60 D CA 1.085 55.075 54.000 -0.017 0.000 0.902 60 D CB -0.277 40.508 40.800 -0.026 0.000 0.905 60 D HN 0.568 nan 8.370 nan 0.000 0.483 61 R N -0.652 119.760 120.500 -0.146 0.000 2.297 61 R HA 0.114 4.454 4.340 -0.000 0.000 0.197 61 R C -0.129 176.012 176.300 -0.264 0.000 0.943 61 R CA -0.083 55.874 56.100 -0.239 0.000 1.038 61 R CB -0.175 29.914 30.300 -0.352 0.000 0.957 61 R HN -0.060 nan 8.270 nan 0.000 0.484 62 F N 1.881 121.805 119.950 -0.043 0.000 2.402 62 F HA 0.417 4.944 4.527 -0.000 0.000 0.355 62 F C -0.134 175.621 175.800 -0.075 0.000 1.123 62 F CA -1.001 56.953 58.000 -0.076 0.000 1.021 62 F CB 1.935 40.915 39.000 -0.033 0.000 1.160 62 F HN 0.080 nan 8.300 nan 0.000 0.451 63 S N 1.413 117.153 115.700 0.067 0.000 2.536 63 S HA 0.909 5.379 4.470 -0.000 0.000 0.271 63 S C -0.627 173.952 174.600 -0.035 0.000 1.134 63 S CA -0.787 57.423 58.200 0.017 0.000 0.897 63 S CB 1.686 64.888 63.200 0.003 0.000 1.094 63 S HN 0.849 nan 8.310 nan 0.000 0.473 64 G N 0.690 109.477 108.800 -0.022 0.000 2.489 64 G HA2 0.794 4.754 3.960 -0.000 0.000 0.327 64 G HA3 0.794 4.754 3.960 -0.000 0.000 0.327 64 G C -0.509 174.424 174.900 0.055 0.000 1.189 64 G CA -0.446 44.651 45.100 -0.004 0.000 0.962 64 G HN 1.679 nan 8.290 nan 0.000 0.486 65 S N -1.609 114.159 115.700 0.113 0.000 2.656 65 S HA 0.947 5.417 4.470 -0.000 0.000 0.273 65 S C -0.107 174.614 174.600 0.202 0.000 1.168 65 S CA 0.178 58.447 58.200 0.116 0.000 0.817 65 S CB 1.608 64.842 63.200 0.056 0.000 1.146 65 S HN 2.632 nan 8.310 nan 0.000 0.475 66 G N -0.007 108.879 108.800 0.143 0.000 2.371 66 G HA2 0.462 4.422 3.960 -0.000 0.000 0.663 66 G HA3 0.462 4.422 3.960 -0.000 0.000 0.663 66 G C -0.711 174.219 174.900 0.051 0.000 1.311 66 G CA -0.037 45.109 45.100 0.076 0.000 0.985 66 G HN 2.325 nan 8.290 nan 0.000 0.566 67 S N -1.395 114.188 115.700 -0.195 0.000 2.537 67 S HA 0.850 5.320 4.470 -0.000 0.000 0.271 67 S C 1.109 175.516 174.600 -0.321 0.000 1.148 67 S CA 0.718 58.842 58.200 -0.126 0.000 0.868 67 S CB 1.405 64.576 63.200 -0.050 0.000 1.115 67 S HN 2.984 nan 8.310 nan 0.000 0.461 68 G N 2.302 111.044 108.800 -0.096 0.000 5.260 68 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.276 68 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.276 68 G C 0.916 175.764 174.900 -0.086 0.000 1.357 68 G CA 1.907 46.976 45.100 -0.052 0.000 1.008 68 G HN 2.098 nan 8.290 nan 0.000 0.777 69 T N -2.831 111.524 114.554 -0.332 0.000 2.969 69 T HA 0.473 4.823 4.350 -0.000 0.000 0.258 69 T C -0.090 174.348 174.700 -0.436 0.000 0.962 69 T CA 0.894 62.871 62.100 -0.205 0.000 0.903 69 T CB 1.034 69.848 68.868 -0.090 0.000 1.177 69 T HN 0.414 nan 8.240 nan 0.000 0.511 70 D N 0.609 120.532 120.400 -0.796 0.000 2.629 70 D HA 0.700 5.340 4.640 -0.000 0.000 0.250 70 D C -1.438 174.428 176.300 -0.724 0.000 1.126 70 D CA -0.302 53.383 54.000 -0.525 0.000 0.852 70 D CB 1.489 42.144 40.800 -0.242 0.000 1.335 70 D HN 0.154 nan 8.370 nan 0.000 0.518 71 F N 0.098 120.107 119.950 0.099 0.000 2.613 71 F HA 0.669 5.196 4.527 -0.000 0.000 0.310 71 F C 0.214 176.155 175.800 0.234 0.000 1.085 71 F CA -0.651 57.444 58.000 0.158 0.000 0.945 71 F CB 2.377 41.480 39.000 0.173 0.000 1.298 71 F HN -0.007 nan 8.300 nan 0.000 0.455 72 T N 2.071 116.868 114.554 0.404 0.000 2.896 72 T HA 0.690 5.040 4.350 -0.000 0.000 0.297 72 T C -1.908 172.785 174.700 -0.011 0.000 1.108 72 T CA -0.601 61.629 62.100 0.216 0.000 1.004 72 T CB 2.327 71.248 68.868 0.089 0.000 1.159 72 T HN 0.499 nan 8.240 nan 0.000 0.499 73 L N 1.926 122.933 121.223 -0.360 0.000 2.386 73 L HA 0.729 5.069 4.340 -0.000 0.000 0.271 73 L C -1.427 175.230 176.870 -0.355 0.000 0.993 73 L CA -0.448 54.024 54.840 -0.613 0.000 0.819 73 L CB 1.520 42.776 42.059 -1.337 0.000 1.294 73 L HN 0.521 nan 8.230 nan 0.000 0.414 74 K N 5.714 125.980 120.400 -0.224 0.000 2.426 74 K HA 0.612 4.932 4.320 -0.000 0.000 0.254 74 K C -1.321 175.216 176.600 -0.106 0.000 0.936 74 K CA -0.255 55.947 56.287 -0.141 0.000 0.801 74 K CB 2.091 34.538 32.500 -0.088 0.000 1.139 74 K HN 0.447 nan 8.250 nan 0.000 0.424 75 I N 2.573 123.079 120.570 -0.106 0.000 2.336 75 I HA 0.088 4.258 4.170 -0.000 0.000 0.292 75 I C 1.102 177.143 176.117 -0.127 0.000 0.991 75 I CA -0.221 61.014 61.300 -0.108 0.000 1.227 75 I CB 1.860 39.811 38.000 -0.082 0.000 1.366 75 I HN 0.783 nan 8.210 nan 0.000 0.466 76 S N 5.946 121.556 115.700 -0.151 0.000 2.329 76 S HA 0.008 4.478 4.470 -0.000 0.000 0.215 76 S C 0.828 175.368 174.600 -0.100 0.000 1.031 76 S CA 0.485 58.619 58.200 -0.109 0.000 0.985 76 S CB -0.093 63.045 63.200 -0.103 0.000 0.917 76 S HN 0.689 nan 8.310 nan 0.000 0.441 77 R N 1.492 121.920 120.500 -0.120 0.000 2.371 77 R HA 0.512 4.852 4.340 -0.000 0.000 0.312 77 R C -1.504 174.736 176.300 -0.100 0.000 0.980 77 R CA -0.673 55.373 56.100 -0.090 0.000 0.867 77 R CB 0.185 30.439 30.300 -0.077 0.000 1.163 77 R HN 0.138 nan 8.270 nan 0.000 0.492 78 V N 4.697 124.572 119.914 -0.064 0.000 2.400 78 V HA -0.007 4.113 4.120 -0.000 0.000 0.263 78 V C 0.884 176.966 176.094 -0.020 0.000 1.026 78 V CA 0.335 62.615 62.300 -0.032 0.000 1.077 78 V CB -0.357 31.470 31.823 0.007 0.000 1.054 78 V HN 0.600 nan 8.190 nan 0.000 0.477 79 E N 3.369 123.552 120.200 -0.029 0.000 2.376 79 E HA 0.307 4.657 4.350 -0.000 0.000 0.254 79 E C 1.380 177.994 176.600 0.023 0.000 1.213 79 E CA 0.290 56.684 56.400 -0.011 0.000 0.945 79 E CB 0.903 30.591 29.700 -0.021 0.000 1.057 79 E HN 0.537 nan 8.360 nan 0.000 0.479 80 A N 1.149 123.982 122.820 0.022 0.000 1.972 80 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 80 A C 1.518 179.135 177.584 0.055 0.000 1.169 80 A CA 1.804 53.861 52.037 0.033 0.000 0.635 80 A CB -0.569 18.442 19.000 0.019 0.000 0.810 80 A HN 0.654 nan 8.150 nan 0.000 0.446 81 E N -0.445 119.791 120.200 0.060 0.000 2.321 81 E HA 0.015 4.365 4.350 -0.000 0.000 0.189 81 E C -0.416 176.273 176.600 0.149 0.000 1.125 81 E CA 0.466 56.918 56.400 0.086 0.000 1.005 81 E CB -0.049 29.698 29.700 0.077 0.000 1.140 81 E HN 0.429 nan 8.360 nan 0.000 0.457 82 D N 0.369 120.873 120.400 0.174 0.000 2.469 82 D HA 0.143 4.783 4.640 -0.000 0.000 0.213 82 D C 0.104 176.568 176.300 0.273 0.000 1.135 82 D CA -0.131 54.061 54.000 0.320 0.000 0.834 82 D CB 0.555 41.542 40.800 0.312 0.000 1.009 82 D HN 0.253 nan 8.370 nan 0.000 0.507 83 L N 0.897 122.212 121.223 0.152 0.000 2.367 83 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 83 L C 1.133 178.023 176.870 0.033 0.000 1.129 83 L CA 0.238 55.144 54.840 0.112 0.000 0.839 83 L CB 1.198 43.304 42.059 0.079 0.000 1.133 83 L HN 0.028 nan 8.230 nan 0.000 0.453 84 G N 3.514 112.306 108.800 -0.013 0.000 2.344 84 G HA2 0.246 4.206 3.960 -0.000 0.000 0.282 84 G HA3 0.246 4.206 3.960 -0.000 0.000 0.282 84 G C -1.532 173.259 174.900 -0.181 0.000 1.281 84 G CA -0.906 44.124 45.100 -0.117 0.000 0.877 84 G HN 0.357 nan 8.290 nan 0.000 0.494 85 I N 0.480 120.890 120.570 -0.268 0.000 2.354 85 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 85 I C -1.145 174.688 176.117 -0.474 0.000 0.989 85 I CA -0.697 60.395 61.300 -0.347 0.000 1.188 85 I CB 1.630 39.366 38.000 -0.440 0.000 1.342 85 I HN 0.353 nan 8.210 nan 0.000 0.457 86 Y N 5.755 125.944 120.300 -0.186 0.000 2.328 86 Y HA 0.525 5.075 4.550 -0.000 0.000 0.337 86 Y C -0.576 175.359 175.900 0.060 0.000 0.966 86 Y CA -0.479 57.650 58.100 0.049 0.000 1.136 86 Y CB 1.265 39.780 38.460 0.092 0.000 1.170 86 Y HN 0.305 nan 8.280 nan 0.000 0.470 87 F N 2.313 122.552 119.950 0.480 0.000 2.520 87 F HA 0.564 5.091 4.527 -0.000 0.000 0.322 87 F C 0.019 175.964 175.800 0.242 0.000 1.103 87 F CA -1.365 56.852 58.000 0.361 0.000 0.926 87 F CB 0.981 40.188 39.000 0.345 0.000 1.154 87 F HN 0.463 nan 8.300 nan 0.000 0.453 88 c N 0.201 118.841 118.600 0.066 0.000 2.382 88 c HA 0.884 5.454 4.570 -0.000 0.000 0.363 88 c C 0.181 174.146 174.090 -0.208 0.000 1.213 88 c CA -0.760 55.252 56.329 -0.529 0.000 2.363 88 c CB 0.987 42.911 42.510 -0.977 0.000 2.397 88 c HN 0.844 nan 8.230 nan 0.000 0.573 89 S N 0.641 116.116 115.700 -0.376 0.000 2.564 89 S HA 0.729 5.199 4.470 -0.000 0.000 0.274 89 S C -1.402 172.955 174.600 -0.405 0.000 1.124 89 S CA -0.358 57.576 58.200 -0.443 0.000 0.869 89 S CB 1.685 64.568 63.200 -0.529 0.000 1.105 89 S HN 1.033 nan 8.310 nan 0.000 0.472 90 Q N 0.886 120.479 119.800 -0.344 0.000 2.340 90 Q HA 0.621 4.961 4.340 -0.000 0.000 0.268 90 Q C -0.386 175.505 176.000 -0.182 0.000 1.031 90 Q CA -0.537 55.141 55.803 -0.208 0.000 0.804 90 Q CB 1.102 29.787 28.738 -0.089 0.000 1.286 90 Q HN 0.461 nan 8.270 nan 0.000 0.448 91 T N -0.243 114.243 114.554 -0.113 0.000 3.129 91 T HA 0.127 4.477 4.350 -0.000 0.000 0.267 91 T C 0.737 175.345 174.700 -0.152 0.000 1.018 91 T CA 0.292 62.304 62.100 -0.147 0.000 0.903 91 T CB 0.173 68.929 68.868 -0.187 0.000 1.067 91 T HN 0.638 nan 8.240 nan 0.000 0.549 92 T N 1.420 115.949 114.554 -0.042 0.000 2.851 92 T HA 0.035 4.385 4.350 -0.000 0.000 0.262 92 T C 0.590 175.136 174.700 -0.258 0.000 1.043 92 T CA 0.828 62.859 62.100 -0.115 0.000 1.140 92 T CB -0.060 68.709 68.868 -0.165 0.000 0.872 92 T HN 0.539 nan 8.240 nan 0.000 0.446 93 H N -0.567 118.496 119.070 -0.012 0.000 2.710 93 H HA 0.597 5.153 4.556 -0.000 0.000 0.361 93 H C -0.810 174.496 175.328 -0.036 0.000 1.175 93 H CA -0.757 55.282 56.048 -0.014 0.000 1.206 93 H CB 1.710 31.472 29.762 0.001 0.000 1.750 93 H HN -0.053 nan 8.280 nan 0.000 0.553 94 V N 3.643 123.617 119.914 0.100 0.000 2.539 94 V HA 0.186 4.306 4.120 -0.000 0.000 0.292 94 V C -1.719 174.402 176.094 0.044 0.000 1.045 94 V CA -1.604 60.720 62.300 0.039 0.000 0.945 94 V CB 1.625 33.458 31.823 0.017 0.000 0.993 94 V HN 0.656 nan 8.190 nan 0.000 0.464 95 P HA 0.283 nan 4.420 nan 0.000 0.274 95 P C -2.839 174.468 177.300 0.011 0.000 1.231 95 P CA -1.665 61.445 63.100 0.018 0.000 0.790 95 P CB 0.127 31.841 31.700 0.023 0.000 0.951 96 P HA -0.035 nan 4.420 nan 0.000 0.261 96 P C -0.182 177.088 177.300 -0.051 0.000 1.165 96 P CA 1.180 64.233 63.100 -0.078 0.000 0.759 96 P CB -0.011 31.643 31.700 -0.076 0.000 0.772 97 T N 0.416 114.878 114.554 -0.153 0.000 2.896 97 T HA 0.759 5.109 4.350 -0.000 0.000 0.297 97 T C -0.851 173.703 174.700 -0.243 0.000 1.108 97 T CA -0.660 61.420 62.100 -0.034 0.000 1.004 97 T CB 1.102 69.977 68.868 0.012 0.000 1.159 97 T HN -0.011 nan 8.240 nan 0.000 0.499 98 F N -0.391 119.549 119.950 -0.017 0.000 2.631 98 F HA 0.805 5.332 4.527 -0.000 0.000 0.328 98 F C 0.884 176.705 175.800 0.037 0.000 1.067 98 F CA -0.812 57.188 58.000 0.001 0.000 0.969 98 F CB 1.859 40.828 39.000 -0.052 0.000 1.332 98 F HN 1.021 nan 8.300 nan 0.000 0.490 99 G N -0.538 108.405 108.800 0.238 0.000 2.461 99 G HA2 0.442 4.402 3.960 -0.000 0.000 0.329 99 G HA3 0.442 4.402 3.960 -0.000 0.000 0.329 99 G C 0.844 175.906 174.900 0.270 0.000 1.170 99 G CA -0.335 44.875 45.100 0.184 0.000 0.935 99 G HN 0.919 nan 8.290 nan 0.000 0.492 100 G N -0.797 108.118 108.800 0.192 0.000 2.507 100 G HA2 0.358 4.318 3.960 -0.000 0.000 0.221 100 G HA3 0.358 4.318 3.960 -0.000 0.000 0.221 100 G C 1.094 176.103 174.900 0.182 0.000 1.119 100 G CA 1.251 46.459 45.100 0.180 0.000 0.751 100 G HN 2.130 nan 8.290 nan 0.000 0.574 101 G N -3.024 105.846 108.800 0.117 0.000 2.617 101 G HA2 0.319 4.278 3.960 -0.000 0.000 0.686 101 G HA3 0.319 4.278 3.960 -0.000 0.000 0.686 101 G C -0.691 174.167 174.900 -0.071 0.000 1.214 101 G CA -0.306 44.684 45.100 -0.183 0.000 0.796 101 G HN 0.782 nan 8.290 nan 0.000 0.654 102 T N 1.527 116.029 114.554 -0.086 0.000 2.991 102 T HA 0.557 4.907 4.350 -0.000 0.000 0.303 102 T C -0.268 174.449 174.700 0.028 0.000 1.015 102 T CA -0.695 61.423 62.100 0.031 0.000 1.007 102 T CB 1.878 70.827 68.868 0.134 0.000 1.034 102 T HN 0.716 nan 8.240 nan 0.000 0.446 103 K N 3.919 124.335 120.400 0.028 0.000 2.185 103 K HA 0.624 4.944 4.320 -0.000 0.000 0.269 103 K C -1.069 175.588 176.600 0.095 0.000 0.987 103 K CA -0.745 55.564 56.287 0.037 0.000 0.865 103 K CB 0.664 33.177 32.500 0.021 0.000 1.090 103 K HN 0.539 nan 8.250 nan 0.000 0.450 104 L N 4.250 125.549 121.223 0.126 0.000 2.325 104 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 104 L C -0.339 176.609 176.870 0.129 0.000 1.004 104 L CA -0.896 54.028 54.840 0.140 0.000 0.823 104 L CB 1.417 43.582 42.059 0.177 0.000 1.236 104 L HN 0.660 nan 8.230 nan 0.000 0.415 105 E N 3.182 123.467 120.200 0.143 0.000 2.207 105 E HA 0.655 5.005 4.350 -0.000 0.000 0.270 105 E C -0.820 175.872 176.600 0.153 0.000 0.927 105 E CA -0.905 55.597 56.400 0.171 0.000 0.799 105 E CB 2.562 32.429 29.700 0.277 0.000 1.172 105 E HN 0.419 nan 8.360 nan 0.000 0.404 106 I N 1.999 122.634 120.570 0.108 0.000 2.575 106 I HA 0.105 4.275 4.170 -0.000 0.000 0.285 106 I C 0.671 176.807 176.117 0.031 0.000 1.085 106 I CA -0.287 61.040 61.300 0.046 0.000 1.403 106 I CB 0.813 38.808 38.000 -0.009 0.000 1.409 106 I HN 0.487 nan 8.210 nan 0.000 0.557 107 K N 6.293 126.689 120.400 -0.007 0.000 2.090 107 K HA 0.612 4.932 4.320 -0.000 0.000 0.250 107 K C -0.479 175.958 176.600 -0.270 0.000 1.004 107 K CA -0.398 55.848 56.287 -0.069 0.000 0.919 107 K CB 1.073 33.587 32.500 0.023 0.000 1.045 107 K HN 0.760 nan 8.250 nan 0.000 0.471 108 R N -0.432 119.828 120.500 -0.401 0.000 2.855 108 R HA 0.444 4.784 4.340 -0.000 0.000 0.274 108 R C -1.163 175.000 176.300 -0.228 0.000 0.997 108 R CA -0.931 54.966 56.100 -0.338 0.000 0.856 108 R CB 0.072 30.102 30.300 -0.452 0.000 1.378 108 R HN 0.566 nan 8.270 nan 0.000 0.462 109 A N 0.628 123.385 122.820 -0.105 0.000 2.251 109 A HA 0.270 4.590 4.320 -0.000 0.000 0.277 109 A C -0.410 177.256 177.584 0.137 0.000 1.313 109 A CA 0.265 52.316 52.037 0.023 0.000 0.813 109 A CB -0.324 18.691 19.000 0.025 0.000 1.210 109 A HN 0.661 nan 8.150 nan 0.000 0.509 110 D N -1.334 119.179 120.400 0.187 0.000 2.433 110 D HA 0.619 5.259 4.640 -0.000 0.000 0.255 110 D C -0.197 176.264 176.300 0.267 0.000 1.226 110 D CA 1.006 55.183 54.000 0.296 0.000 1.015 110 D CB 1.021 41.956 40.800 0.225 0.000 1.091 110 D HN 0.834 nan 8.370 nan 0.000 0.527 111 A N -0.483 122.547 122.820 0.350 0.000 2.512 111 A HA 0.618 4.938 4.320 -0.000 0.000 0.294 111 A C -0.973 176.796 177.584 0.309 0.000 1.054 111 A CA -0.584 51.615 52.037 0.270 0.000 0.756 111 A CB 1.024 20.171 19.000 0.246 0.000 1.293 111 A HN 0.524 nan 8.150 nan 0.000 0.395 112 A N 3.728 126.664 122.820 0.194 0.000 2.354 112 A HA 0.780 5.100 4.320 -0.000 0.000 0.269 112 A C -2.296 175.319 177.584 0.051 0.000 1.109 112 A CA -1.514 50.584 52.037 0.101 0.000 0.800 112 A CB -0.156 18.895 19.000 0.085 0.000 1.045 112 A HN 0.585 nan 8.150 nan 0.000 0.489 113 P HA 0.089 nan 4.420 nan 0.000 0.271 113 P C -0.417 176.897 177.300 0.023 0.000 1.233 113 P CA 0.245 63.331 63.100 -0.023 0.000 0.764 113 P CB 0.322 31.803 31.700 -0.363 0.000 0.825 114 T N 3.868 118.476 114.554 0.089 0.000 2.848 114 T HA 0.174 4.524 4.350 -0.000 0.000 0.283 114 T C 0.733 175.480 174.700 0.078 0.000 0.919 114 T CA -0.149 61.993 62.100 0.070 0.000 1.071 114 T CB -0.319 68.598 68.868 0.082 0.000 0.912 114 T HN 0.127 nan 8.240 nan 0.000 0.570 115 V N 3.447 123.381 119.914 0.033 0.000 2.953 115 V HA 0.495 4.615 4.120 -0.000 0.000 0.304 115 V C 0.447 176.561 176.094 0.035 0.000 1.073 115 V CA -0.559 61.758 62.300 0.027 0.000 1.064 115 V CB 1.470 33.267 31.823 -0.044 0.000 1.047 115 V HN 0.889 nan 8.190 nan 0.000 0.478 116 S N 3.184 118.913 115.700 0.048 0.000 2.546 116 S HA 0.645 5.115 4.470 -0.000 0.000 0.272 116 S C -0.766 173.717 174.600 -0.196 0.000 1.140 116 S CA -0.410 57.751 58.200 -0.066 0.000 0.920 116 S CB 1.825 65.134 63.200 0.182 0.000 1.083 116 S HN 0.658 nan 8.310 nan 0.000 0.476 117 I N 2.509 122.843 120.570 -0.394 0.000 2.474 117 I HA 0.616 4.785 4.170 -0.000 0.000 0.294 117 I C -1.865 173.875 176.117 -0.629 0.000 1.005 117 I CA -1.101 60.041 61.300 -0.264 0.000 1.113 117 I CB 0.977 38.961 38.000 -0.026 0.000 1.289 117 I HN 0.590 nan 8.210 nan 0.000 0.436 118 F N 7.634 127.509 119.950 -0.125 0.000 2.445 118 F HA 0.493 5.020 4.527 -0.000 0.000 0.348 118 F C -2.196 173.395 175.800 -0.349 0.000 1.125 118 F CA -2.223 55.631 58.000 -0.243 0.000 0.983 118 F CB 1.237 40.090 39.000 -0.245 0.000 1.198 118 F HN 0.252 nan 8.300 nan 0.000 0.436 119 P HA 0.031 nan 4.420 nan 0.000 0.267 119 P C -2.463 174.723 177.300 -0.189 0.000 1.201 119 P CA -0.596 62.181 63.100 -0.539 0.000 0.775 119 P CB 0.110 31.463 31.700 -0.578 0.000 0.854 120 P HA 0.003 nan 4.420 nan 0.000 0.266 120 P C -0.376 176.905 177.300 -0.033 0.000 1.195 120 P CA 0.282 63.300 63.100 -0.137 0.000 0.768 120 P CB 0.179 31.738 31.700 -0.234 0.000 0.838 121 S N 1.244 116.919 115.700 -0.041 0.000 2.549 121 S HA 0.060 4.530 4.470 -0.000 0.000 0.283 121 S C 1.237 175.840 174.600 0.006 0.000 1.320 121 S CA -0.383 57.806 58.200 -0.017 0.000 1.058 121 S CB 0.362 63.542 63.200 -0.034 0.000 0.882 121 S HN 0.380 nan 8.310 nan 0.000 0.498 122 S N 2.748 118.457 115.700 0.016 0.000 2.372 122 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 122 S C 1.600 176.209 174.600 0.014 0.000 1.044 122 S CA 1.835 60.048 58.200 0.023 0.000 1.050 122 S CB -0.618 62.593 63.200 0.018 0.000 0.901 122 S HN 0.861 nan 8.310 nan 0.000 0.447 123 E N 0.984 121.186 120.200 0.004 0.000 2.273 123 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 123 E C 2.054 178.652 176.600 -0.003 0.000 1.002 123 E CA 1.105 57.504 56.400 -0.002 0.000 0.828 123 E CB -0.181 29.514 29.700 -0.008 0.000 0.747 123 E HN 0.642 nan 8.360 nan 0.000 0.491 124 Q N -0.399 119.399 119.800 -0.004 0.000 2.259 124 Q HA 0.043 4.383 4.340 -0.000 0.000 0.201 124 Q C 1.989 177.992 176.000 0.005 0.000 0.938 124 Q CA 0.244 56.041 55.803 -0.010 0.000 0.872 124 Q CB 0.169 28.889 28.738 -0.029 0.000 0.971 124 Q HN 0.296 nan 8.270 nan 0.000 0.494 125 L N 0.146 121.384 121.223 0.025 0.000 2.083 125 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 125 L C 2.363 179.252 176.870 0.031 0.000 1.083 125 L CA 1.364 56.233 54.840 0.050 0.000 0.752 125 L CB -0.530 41.577 42.059 0.079 0.000 0.899 125 L HN 0.241 nan 8.230 nan 0.000 0.433 126 T N -0.864 113.702 114.554 0.020 0.000 2.788 126 T HA -0.147 4.202 4.350 -0.000 0.000 0.268 126 T C 1.882 176.587 174.700 0.008 0.000 1.044 126 T CA 1.670 63.778 62.100 0.012 0.000 1.139 126 T CB -0.081 68.791 68.868 0.008 0.000 0.867 126 T HN 0.275 nan 8.240 nan 0.000 0.454 127 S N -0.150 115.553 115.700 0.005 0.000 2.603 127 S HA 0.330 4.800 4.470 -0.000 0.000 0.220 127 S C 1.714 176.315 174.600 0.002 0.000 0.967 127 S CA 0.532 58.732 58.200 0.000 0.000 0.920 127 S CB 0.038 63.235 63.200 -0.006 0.000 0.773 127 S HN 0.750 nan 8.310 nan 0.000 0.529 128 G N 0.588 109.393 108.800 0.009 0.000 2.176 128 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.232 128 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.232 128 G C 0.169 175.077 174.900 0.013 0.000 0.986 128 G CA -0.367 44.740 45.100 0.012 0.000 0.643 128 G HN 0.844 nan 8.290 nan 0.000 0.522 129 G N -0.914 107.889 108.800 0.004 0.000 2.568 129 G HA2 0.892 4.852 3.960 -0.000 0.000 0.313 129 G HA3 0.892 4.852 3.960 -0.000 0.000 0.313 129 G C -0.488 174.401 174.900 -0.018 0.000 1.227 129 G CA -0.096 44.997 45.100 -0.013 0.000 0.979 129 G HN 1.637 nan 8.290 nan 0.000 0.486 130 A N 0.573 123.350 122.820 -0.072 0.000 2.499 130 A HA 0.711 5.031 4.320 -0.000 0.000 0.280 130 A C -0.200 177.211 177.584 -0.288 0.000 1.135 130 A CA -0.395 51.525 52.037 -0.196 0.000 0.744 130 A CB 0.951 19.793 19.000 -0.263 0.000 1.213 130 A HN 1.545 nan 8.150 nan 0.000 0.434 131 S N 1.025 116.563 115.700 -0.270 0.000 2.502 131 S HA 0.766 5.236 4.470 -0.000 0.000 0.304 131 S C -0.405 174.020 174.600 -0.293 0.000 1.097 131 S CA -0.705 57.328 58.200 -0.278 0.000 1.045 131 S CB 1.484 64.565 63.200 -0.199 0.000 1.019 131 S HN 0.977 nan 8.310 nan 0.000 0.481 132 V N 2.102 121.817 119.914 -0.331 0.000 2.435 132 V HA 0.662 4.782 4.120 -0.000 0.000 0.290 132 V C -0.278 175.774 176.094 -0.071 0.000 1.030 132 V CA -0.766 61.434 62.300 -0.166 0.000 0.881 132 V CB 1.114 32.887 31.823 -0.083 0.000 0.983 132 V HN 0.807 nan 8.190 nan 0.000 0.445 133 V N 3.004 122.985 119.914 0.112 0.000 2.680 133 V HA 0.474 4.594 4.120 -0.000 0.000 0.309 133 V C -0.270 175.963 176.094 0.232 0.000 1.052 133 V CA -0.468 61.873 62.300 0.068 0.000 0.908 133 V CB 1.947 33.580 31.823 -0.316 0.000 1.001 133 V HN 1.047 nan 8.190 nan 0.000 0.431 134 c N 5.234 123.979 118.600 0.242 0.000 2.379 134 c HA 0.759 5.329 4.570 -0.000 0.000 0.323 134 c C -0.821 173.335 174.090 0.111 0.000 1.262 134 c CA -0.529 55.867 56.329 0.110 0.000 1.581 134 c CB 0.371 42.859 42.510 -0.037 0.000 2.221 134 c HN 0.682 nan 8.230 nan 0.000 0.497 135 F N 5.358 125.447 119.950 0.231 0.000 2.436 135 F HA 0.705 5.232 4.527 0.000 0.000 0.340 135 F C -0.223 175.652 175.800 0.125 0.000 1.113 135 F CA -1.094 57.019 58.000 0.188 0.000 1.022 135 F CB 1.551 40.711 39.000 0.266 0.000 1.128 135 F HN 0.253 nan 8.300 nan 0.000 0.466 136 L N 5.205 126.626 121.223 0.329 0.000 2.427 136 L HA 0.399 4.739 4.340 -0.000 0.000 0.264 136 L C -0.444 176.641 176.870 0.358 0.000 0.989 136 L CA -0.367 54.609 54.840 0.228 0.000 0.865 136 L CB 0.899 43.013 42.059 0.091 0.000 1.209 136 L HN 0.422 nan 8.230 nan 0.000 0.430 137 N N 1.768 120.635 118.700 0.279 0.000 2.443 137 N HA 0.357 5.097 4.740 -0.000 0.000 0.293 137 N C -0.448 175.217 175.510 0.258 0.000 1.159 137 N CA -0.913 52.278 53.050 0.235 0.000 0.904 137 N CB 1.351 39.903 38.487 0.109 0.000 1.214 137 N HN 0.440 nan 8.380 nan 0.000 0.513 138 N N 0.105 118.888 118.700 0.138 0.000 2.620 138 N HA -0.227 4.513 4.740 -0.000 0.000 0.293 138 N C -1.367 174.258 175.510 0.192 0.000 1.178 138 N CA 0.736 53.833 53.050 0.078 0.000 0.750 138 N CB -1.234 37.285 38.487 0.053 0.000 0.949 138 N HN 0.420 nan 8.380 nan 0.000 0.555 139 F N -0.801 119.217 119.950 0.114 0.000 2.620 139 F HA 0.844 5.371 4.527 -0.000 0.000 0.320 139 F C -0.851 175.154 175.800 0.342 0.000 1.069 139 F CA -1.398 56.676 58.000 0.123 0.000 0.953 139 F CB 1.442 40.374 39.000 -0.113 0.000 1.322 139 F HN 0.054 nan 8.300 nan 0.000 0.479 140 Y N 2.324 122.924 120.300 0.501 0.000 2.436 140 Y HA 0.469 5.019 4.550 -0.000 0.000 0.327 140 Y C -2.820 173.370 175.900 0.482 0.000 1.138 140 Y CA -2.009 56.361 58.100 0.451 0.000 1.042 140 Y CB 2.454 41.053 38.460 0.232 0.000 1.302 140 Y HN 0.529 nan 8.280 nan 0.000 0.439 141 P HA 0.085 nan 4.420 nan 0.000 0.302 141 P C -0.367 176.921 177.300 -0.020 0.000 1.301 141 P CA -0.152 62.636 63.100 -0.519 0.000 0.745 141 P CB 1.098 32.535 31.700 -0.438 0.000 1.331 142 K N -0.483 119.737 120.400 -0.299 0.000 2.589 142 K HA 0.044 4.363 4.320 -0.000 0.000 0.204 142 K C -0.709 175.883 176.600 -0.014 0.000 1.029 142 K CA 0.190 56.261 56.287 -0.361 0.000 1.177 142 K CB -0.644 31.225 32.500 -1.052 0.000 0.902 142 K HN 0.312 nan 8.250 nan 0.000 0.501 143 D N 0.776 121.241 120.400 0.107 0.000 2.414 143 D HA 0.324 4.964 4.640 -0.000 0.000 0.232 143 D C -1.025 175.375 176.300 0.167 0.000 1.070 143 D CA -0.239 53.790 54.000 0.048 0.000 0.839 143 D CB 1.656 42.421 40.800 -0.058 0.000 1.079 143 D HN 0.102 nan 8.370 nan 0.000 0.521 144 I N 1.883 122.520 120.570 0.111 0.000 2.994 144 I HA 0.440 4.610 4.170 -0.000 0.000 0.306 144 I C -1.736 174.407 176.117 0.043 0.000 1.195 144 I CA -0.829 60.501 61.300 0.049 0.000 1.001 144 I CB 2.142 40.032 38.000 -0.183 0.000 1.244 144 I HN 0.165 nan 8.210 nan 0.000 0.437 145 N N 4.168 122.877 118.700 0.016 0.000 2.314 145 N HA 0.609 5.349 4.740 -0.000 0.000 0.294 145 N C -1.924 173.586 175.510 -0.000 0.000 1.029 145 N CA -0.325 52.742 53.050 0.028 0.000 0.845 145 N CB 2.012 40.510 38.487 0.017 0.000 1.321 145 N HN 0.278 nan 8.380 nan 0.000 0.481 146 V N 3.579 123.507 119.914 0.025 0.000 2.444 146 V HA 0.479 4.599 4.120 -0.000 0.000 0.294 146 V C -0.244 175.856 176.094 0.009 0.000 1.022 146 V CA -0.726 61.557 62.300 -0.028 0.000 0.850 146 V CB 1.341 33.158 31.823 -0.011 0.000 0.992 146 V HN 0.570 nan 8.190 nan 0.000 0.426 147 K N 3.402 123.772 120.400 -0.050 0.000 2.324 147 K HA 0.527 4.847 4.320 -0.000 0.000 0.253 147 K C -1.577 174.996 176.600 -0.045 0.000 0.932 147 K CA -0.560 55.740 56.287 0.023 0.000 0.799 147 K CB 2.460 34.969 32.500 0.014 0.000 1.154 147 K HN 0.549 nan 8.250 nan 0.000 0.425 148 W N 1.879 123.180 121.300 0.001 0.000 2.496 148 W HA 0.379 5.039 4.660 -0.000 0.000 0.327 148 W C -0.198 176.308 176.519 -0.022 0.000 1.086 148 W CA -0.410 56.935 57.345 0.001 0.000 1.222 148 W CB 1.369 30.837 29.460 0.014 0.000 1.304 148 W HN 0.196 nan 8.180 nan 0.000 0.547 149 K N 4.246 124.755 120.400 0.181 0.000 2.656 149 K HA 0.385 4.705 4.320 -0.000 0.000 0.241 149 K C -0.968 175.623 176.600 -0.016 0.000 0.967 149 K CA -0.518 55.798 56.287 0.049 0.000 0.946 149 K CB 1.263 33.756 32.500 -0.013 0.000 1.164 149 K HN 0.366 nan 8.250 nan 0.000 0.459 150 I N 3.809 124.335 120.570 -0.074 0.000 2.282 150 I HA 0.074 4.244 4.170 -0.000 0.000 0.290 150 I C -0.591 175.330 176.117 -0.328 0.000 1.090 150 I CA -0.122 61.017 61.300 -0.268 0.000 1.231 150 I CB 0.506 38.363 38.000 -0.239 0.000 1.434 150 I HN 0.668 nan 8.210 nan 0.000 0.487 151 D N 5.531 125.744 120.400 -0.312 0.000 2.778 151 D HA -0.146 4.494 4.640 -0.000 0.000 0.246 151 D C 1.005 177.224 176.300 -0.136 0.000 1.107 151 D CA 1.360 55.230 54.000 -0.216 0.000 0.732 151 D CB -0.990 39.700 40.800 -0.184 0.000 1.055 151 D HN 1.006 nan 8.370 nan 0.000 0.429 152 G N -0.961 107.772 108.800 -0.111 0.000 2.708 152 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.229 152 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.229 152 G C 0.595 175.460 174.900 -0.059 0.000 1.236 152 G CA 0.575 45.631 45.100 -0.073 0.000 0.749 152 G HN 0.786 nan 8.290 nan 0.000 0.515 153 S N 2.260 117.919 115.700 -0.068 0.000 2.549 153 S HA 0.473 4.943 4.470 -0.000 0.000 0.279 153 S C 0.436 175.012 174.600 -0.040 0.000 1.321 153 S CA 0.321 58.489 58.200 -0.052 0.000 1.054 153 S CB 1.271 64.432 63.200 -0.064 0.000 0.899 153 S HN 0.877 nan 8.310 nan 0.000 0.497 154 E N 2.974 123.167 120.200 -0.012 0.000 2.318 154 E HA 0.489 4.838 4.350 -0.000 0.000 0.265 154 E C -0.495 176.123 176.600 0.030 0.000 1.069 154 E CA -0.823 55.591 56.400 0.022 0.000 0.893 154 E CB 0.847 30.565 29.700 0.030 0.000 1.076 154 E HN 0.436 nan 8.360 nan 0.000 0.414 155 R N 0.746 121.290 120.500 0.074 0.000 2.604 155 R HA 0.104 4.444 4.340 -0.000 0.000 0.281 155 R C -0.133 176.211 176.300 0.073 0.000 1.020 155 R CA -0.606 55.526 56.100 0.053 0.000 0.899 155 R CB 1.827 32.142 30.300 0.025 0.000 1.205 155 R HN 0.616 nan 8.270 nan 0.000 0.450 156 Q N 1.085 120.908 119.800 0.038 0.000 2.580 156 Q HA 0.083 4.423 4.340 -0.000 0.000 0.239 156 Q C -0.008 175.993 176.000 0.001 0.000 0.873 156 Q CA 0.592 56.418 55.803 0.038 0.000 0.951 156 Q CB 0.369 29.133 28.738 0.043 0.000 1.172 156 Q HN 0.649 nan 8.270 nan 0.000 0.616 157 N N 0.578 119.275 118.700 -0.004 0.000 2.394 157 N HA 0.018 4.758 4.740 -0.000 0.000 0.277 157 N C 0.115 175.600 175.510 -0.043 0.000 1.346 157 N CA 1.296 54.337 53.050 -0.015 0.000 0.910 157 N CB -0.139 38.343 38.487 -0.007 0.000 1.201 157 N HN 0.495 nan 8.380 nan 0.000 0.488 158 G N 2.181 110.951 108.800 -0.050 0.000 2.135 158 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.183 158 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.183 158 G C -0.312 174.511 174.900 -0.128 0.000 1.004 158 G CA -0.173 44.878 45.100 -0.083 0.000 0.677 158 G HN 0.523 nan 8.290 nan 0.000 0.512 159 V N 0.541 120.397 119.914 -0.097 0.000 2.532 159 V HA 0.817 4.937 4.120 -0.000 0.000 0.295 159 V C 0.170 176.231 176.094 -0.056 0.000 1.041 159 V CA -0.833 61.400 62.300 -0.111 0.000 0.926 159 V CB 1.819 33.616 31.823 -0.043 0.000 0.992 159 V HN 0.469 nan 8.190 nan 0.000 0.457 160 L N 5.128 126.309 121.223 -0.070 0.000 2.381 160 L HA 0.665 5.005 4.340 -0.000 0.000 0.274 160 L C -0.624 176.199 176.870 -0.079 0.000 0.988 160 L CA 0.125 54.928 54.840 -0.061 0.000 0.824 160 L CB 1.675 43.687 42.059 -0.078 0.000 1.263 160 L HN 0.666 nan 8.230 nan 0.000 0.410 161 N N 2.879 121.492 118.700 -0.145 0.000 2.277 161 N HA 0.559 5.299 4.740 -0.000 0.000 0.286 161 N C -1.712 173.397 175.510 -0.668 0.000 1.140 161 N CA -0.554 52.275 53.050 -0.367 0.000 0.799 161 N CB 2.348 40.607 38.487 -0.380 0.000 1.596 161 N HN 0.539 nan 8.380 nan 0.000 0.473 162 S N 0.425 115.596 115.700 -0.882 0.000 2.588 162 S HA 0.743 5.213 4.470 -0.000 0.000 0.275 162 S C -1.946 172.210 174.600 -0.740 0.000 1.130 162 S CA -0.611 57.207 58.200 -0.637 0.000 0.855 162 S CB 1.238 64.309 63.200 -0.215 0.000 1.116 162 S HN 0.439 nan 8.310 nan 0.000 0.472 163 W N 1.648 123.013 121.300 0.107 0.000 3.022 163 W HA 0.347 5.007 4.660 -0.000 0.000 0.335 163 W C -0.469 176.115 176.519 0.107 0.000 1.133 163 W CA -0.582 56.836 57.345 0.121 0.000 1.219 163 W CB 1.497 31.022 29.460 0.108 0.000 1.409 163 W HN 0.517 nan 8.180 nan 0.000 0.507 164 T N 2.437 117.196 114.554 0.343 0.000 2.882 164 T HA 0.168 4.518 4.350 -0.000 0.000 0.287 164 T C 0.281 175.175 174.700 0.324 0.000 1.014 164 T CA -0.190 62.046 62.100 0.227 0.000 1.049 164 T CB 1.156 70.095 68.868 0.118 0.000 1.001 164 T HN 0.174 nan 8.240 nan 0.000 0.525 165 D N 0.493 121.019 120.400 0.210 0.000 2.406 165 D HA 0.202 4.842 4.640 -0.000 0.000 0.288 165 D C 0.469 176.759 176.300 -0.017 0.000 1.186 165 D CA -0.466 53.679 54.000 0.242 0.000 1.098 165 D CB 0.240 41.125 40.800 0.141 0.000 1.160 165 D HN 0.399 nan 8.370 nan 0.000 0.561 166 Q N 0.735 120.446 119.800 -0.147 0.000 2.261 166 Q HA 0.155 4.494 4.340 -0.000 0.000 0.252 166 Q C -0.609 175.260 176.000 -0.219 0.000 0.915 166 Q CA -0.145 55.417 55.803 -0.401 0.000 0.915 166 Q CB 1.331 29.919 28.738 -0.251 0.000 1.204 166 Q HN 0.293 nan 8.270 nan 0.000 0.421 167 D N 1.291 121.548 120.400 -0.239 0.000 2.312 167 D HA 0.024 4.663 4.640 -0.000 0.000 0.252 167 D C -0.087 176.146 176.300 -0.112 0.000 1.150 167 D CA -0.005 53.912 54.000 -0.139 0.000 0.870 167 D CB 0.906 41.632 40.800 -0.124 0.000 1.153 167 D HN 0.496 nan 8.370 nan 0.000 0.457 168 S N 3.422 119.077 115.700 -0.075 0.000 3.544 168 S HA 0.105 4.575 4.470 -0.000 0.000 0.227 168 S C 0.677 175.246 174.600 -0.052 0.000 1.387 168 S CA -0.227 57.938 58.200 -0.057 0.000 1.182 168 S CB 0.559 63.736 63.200 -0.037 0.000 1.243 168 S HN 0.396 nan 8.310 nan 0.000 0.467 169 K N 0.981 121.343 120.400 -0.063 0.000 2.890 169 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 169 K C -0.388 176.174 176.600 -0.063 0.000 1.592 169 K CA 0.905 57.160 56.287 -0.054 0.000 1.197 169 K CB 0.252 32.723 32.500 -0.048 0.000 1.913 169 K HN 0.570 nan 8.250 nan 0.000 0.550 170 D N 0.148 120.500 120.400 -0.080 0.000 2.837 170 D HA 0.105 4.745 4.640 -0.000 0.000 0.340 170 D C -0.717 175.506 176.300 -0.128 0.000 1.451 170 D CA -0.167 53.780 54.000 -0.089 0.000 0.798 170 D CB 0.264 41.027 40.800 -0.062 0.000 1.169 170 D HN -0.105 nan 8.370 nan 0.000 0.449 171 S N 0.405 116.012 115.700 -0.154 0.000 3.262 171 S HA -0.190 4.280 4.470 -0.000 0.000 0.367 171 S C 0.714 175.173 174.600 -0.236 0.000 0.914 171 S CA 1.382 59.455 58.200 -0.211 0.000 1.249 171 S CB -1.802 61.264 63.200 -0.224 0.000 0.872 171 S HN 0.793 nan 8.310 nan 0.000 0.467 172 T N -1.796 112.622 114.554 -0.227 0.000 2.923 172 T HA 0.737 5.087 4.350 -0.000 0.000 0.281 172 T C -0.348 174.032 174.700 -0.533 0.000 0.995 172 T CA -0.771 61.203 62.100 -0.209 0.000 0.985 172 T CB 0.849 69.653 68.868 -0.107 0.000 1.114 172 T HN 0.126 nan 8.240 nan 0.000 0.548 173 Y N -0.542 119.576 120.300 -0.304 0.000 2.487 173 Y HA 0.681 5.231 4.550 -0.000 0.000 0.337 173 Y C 0.516 175.966 175.900 -0.750 0.000 1.076 173 Y CA -0.755 57.040 58.100 -0.508 0.000 1.115 173 Y CB 2.475 40.556 38.460 -0.632 0.000 1.235 173 Y HN 0.792 nan 8.280 nan 0.000 0.468 174 S N 2.492 118.105 115.700 -0.145 0.000 2.627 174 S HA 0.736 5.206 4.470 -0.000 0.000 0.283 174 S C -1.335 173.457 174.600 0.321 0.000 1.127 174 S CA -0.932 57.321 58.200 0.089 0.000 0.863 174 S CB 2.218 65.447 63.200 0.049 0.000 1.121 174 S HN 0.650 nan 8.310 nan 0.000 0.479 175 M N 2.005 121.840 119.600 0.391 0.000 2.520 175 M HA 0.526 5.006 4.480 -0.000 0.000 0.283 175 M C -1.717 174.681 176.300 0.164 0.000 1.237 175 M CA -0.404 55.022 55.300 0.210 0.000 0.885 175 M CB 2.084 34.885 32.600 0.334 0.000 1.727 175 M HN 0.809 nan 8.290 nan 0.000 0.468 176 S N 1.440 117.161 115.700 0.036 0.000 2.536 176 S HA 0.764 5.234 4.470 -0.000 0.000 0.298 176 S C -0.913 173.706 174.600 0.032 0.000 1.083 176 S CA -0.748 57.550 58.200 0.163 0.000 0.995 176 S CB 1.912 65.256 63.200 0.241 0.000 1.058 176 S HN 0.631 nan 8.310 nan 0.000 0.488 177 S N 1.279 117.064 115.700 0.141 0.000 2.707 177 S HA 0.626 5.096 4.470 -0.000 0.000 0.303 177 S C -1.127 173.625 174.600 0.253 0.000 1.132 177 S CA -0.473 57.854 58.200 0.212 0.000 1.046 177 S CB 0.871 64.314 63.200 0.406 0.000 1.004 177 S HN 0.772 nan 8.310 nan 0.000 0.483 178 T N 5.227 119.804 114.554 0.038 0.000 2.772 178 T HA 0.394 4.744 4.350 -0.000 0.000 0.288 178 T C -0.634 173.874 174.700 -0.321 0.000 0.994 178 T CA -0.412 61.618 62.100 -0.116 0.000 0.951 178 T CB 0.897 69.695 68.868 -0.118 0.000 0.933 178 T HN 0.517 nan 8.240 nan 0.000 0.447 179 L N 4.502 125.308 121.223 -0.695 0.000 2.261 179 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 179 L C -0.036 176.546 176.870 -0.480 0.000 1.059 179 L CA 0.215 54.578 54.840 -0.793 0.000 0.816 179 L CB 0.466 41.692 42.059 -1.388 0.000 1.191 179 L HN 0.563 nan 8.230 nan 0.000 0.431 180 T N 6.719 121.088 114.554 -0.308 0.000 2.753 180 T HA 0.487 4.836 4.350 -0.000 0.000 0.297 180 T C 0.344 174.939 174.700 -0.174 0.000 0.981 180 T CA -0.298 61.673 62.100 -0.216 0.000 0.956 180 T CB 0.275 69.054 68.868 -0.149 0.000 0.936 180 T HN 0.438 nan 8.240 nan 0.000 0.463 181 L N 2.193 123.314 121.223 -0.170 0.000 2.687 181 L HA 0.668 5.008 4.340 -0.000 0.000 0.252 181 L C 0.788 177.628 176.870 -0.050 0.000 1.115 181 L CA -1.138 53.651 54.840 -0.086 0.000 0.893 181 L CB 0.964 42.993 42.059 -0.051 0.000 1.670 181 L HN 0.534 nan 8.230 nan 0.000 0.531 182 T N -2.987 111.573 114.554 0.009 0.000 2.932 182 T HA 0.273 4.623 4.350 -0.000 0.000 0.289 182 T C 0.634 175.379 174.700 0.075 0.000 1.039 182 T CA -0.901 61.214 62.100 0.024 0.000 1.024 182 T CB 2.259 71.144 68.868 0.028 0.000 1.090 182 T HN 0.336 nan 8.240 nan 0.000 0.496 183 K N 0.784 121.230 120.400 0.075 0.000 2.074 183 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 183 K C 1.164 177.833 176.600 0.115 0.000 1.048 183 K CA 2.007 58.366 56.287 0.120 0.000 0.926 183 K CB -0.437 32.107 32.500 0.074 0.000 0.713 183 K HN 0.627 nan 8.250 nan 0.000 0.444 184 D N -0.199 120.243 120.400 0.070 0.000 2.219 184 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 184 D C 1.791 178.124 176.300 0.055 0.000 0.970 184 D CA 0.926 54.952 54.000 0.043 0.000 0.851 184 D CB 0.057 40.870 40.800 0.021 0.000 0.943 184 D HN 0.352 nan 8.370 nan 0.000 0.488 185 E N -0.782 119.483 120.200 0.109 0.000 2.107 185 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 185 E C 1.708 178.487 176.600 0.299 0.000 0.982 185 E CA 0.559 57.059 56.400 0.168 0.000 0.809 185 E CB -0.165 29.654 29.700 0.199 0.000 0.756 185 E HN 0.233 nan 8.360 nan 0.000 0.459 186 Y N 1.759 122.139 120.300 0.133 0.000 2.114 186 Y HA -0.159 4.391 4.550 -0.000 0.000 0.284 186 Y C 1.685 177.679 175.900 0.157 0.000 1.143 186 Y CA 2.083 60.280 58.100 0.162 0.000 1.135 186 Y CB -0.410 38.070 38.460 0.033 0.000 0.980 186 Y HN 0.133 nan 8.280 nan 0.000 0.499 187 E N -0.503 119.710 120.200 0.021 0.000 2.204 187 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 187 E C 2.325 178.873 176.600 -0.087 0.000 0.989 187 E CA 0.664 57.009 56.400 -0.091 0.000 0.824 187 E CB -0.162 29.501 29.700 -0.062 0.000 0.756 187 E HN 0.323 nan 8.360 nan 0.000 0.477 188 R N -0.091 120.340 120.500 -0.115 0.000 2.189 188 R HA -0.019 4.321 4.340 -0.000 0.000 0.218 188 R C -0.001 175.998 176.300 -0.502 0.000 1.074 188 R CA 0.793 56.694 56.100 -0.332 0.000 0.991 188 R CB 0.187 30.217 30.300 -0.450 0.000 0.883 188 R HN 0.226 nan 8.270 nan 0.000 0.457 189 H N -2.691 116.428 119.070 0.080 0.000 2.894 189 H HA 0.232 4.787 4.556 -0.000 0.000 0.368 189 H C 0.092 175.419 175.328 -0.001 0.000 1.181 189 H CA -0.857 55.200 56.048 0.014 0.000 1.146 189 H CB 1.790 31.540 29.762 -0.019 0.000 1.839 189 H HN -0.130 nan 8.280 nan 0.000 0.557 190 N N 0.157 118.854 118.700 -0.005 0.000 2.724 190 N HA -0.025 4.715 4.740 -0.000 0.000 0.226 190 N C -0.156 175.201 175.510 -0.256 0.000 1.030 190 N CA 0.407 53.431 53.050 -0.044 0.000 1.038 190 N CB 0.521 38.994 38.487 -0.023 0.000 1.475 190 N HN 0.519 nan 8.380 nan 0.000 0.472 191 S N 0.185 115.658 115.700 -0.378 0.000 2.525 191 S HA 0.409 4.879 4.470 -0.000 0.000 0.278 191 S C -1.126 173.032 174.600 -0.737 0.000 1.234 191 S CA -0.573 57.380 58.200 -0.412 0.000 1.058 191 S CB 0.638 63.711 63.200 -0.212 0.000 0.983 191 S HN 0.206 nan 8.310 nan 0.000 0.495 192 Y N 1.229 121.296 120.300 -0.389 0.000 2.328 192 Y HA 0.444 4.994 4.550 -0.000 0.000 0.333 192 Y C 0.533 176.348 175.900 -0.142 0.000 0.958 192 Y CA -0.647 57.294 58.100 -0.265 0.000 1.167 192 Y CB 1.869 40.014 38.460 -0.525 0.000 1.151 192 Y HN 0.671 nan 8.280 nan 0.000 0.470 193 T N 2.518 117.088 114.554 0.026 0.000 2.855 193 T HA 0.401 4.751 4.350 -0.000 0.000 0.281 193 T C -1.062 173.513 174.700 -0.209 0.000 1.007 193 T CA -0.576 61.486 62.100 -0.063 0.000 1.009 193 T CB 1.253 70.074 68.868 -0.077 0.000 0.983 193 T HN 0.719 nan 8.240 nan 0.000 0.455 194 c N 3.752 122.111 118.600 -0.402 0.000 2.346 194 c HA 0.571 5.141 4.570 -0.000 0.000 0.326 194 c C -0.720 173.131 174.090 -0.398 0.000 1.224 194 c CA -0.471 55.418 56.329 -0.732 0.000 1.408 194 c CB -0.488 41.468 42.510 -0.923 0.000 2.089 194 c HN 0.967 nan 8.230 nan 0.000 0.456 195 E N 3.894 123.901 120.200 -0.321 0.000 2.191 195 E HA 0.578 4.928 4.350 -0.000 0.000 0.263 195 E C -0.730 175.776 176.600 -0.157 0.000 0.881 195 E CA -0.300 55.988 56.400 -0.187 0.000 0.757 195 E CB 1.882 31.508 29.700 -0.123 0.000 1.147 195 E HN 0.784 nan 8.360 nan 0.000 0.414 196 A N 2.953 125.689 122.820 -0.140 0.000 2.280 196 A HA 0.398 4.718 4.320 -0.000 0.000 0.320 196 A C -0.182 177.354 177.584 -0.080 0.000 1.366 196 A CA -0.580 51.377 52.037 -0.133 0.000 0.938 196 A CB 0.296 19.183 19.000 -0.188 0.000 1.157 196 A HN 0.496 nan 8.150 nan 0.000 0.536 197 T N 3.656 118.182 114.554 -0.046 0.000 2.744 197 T HA 0.566 4.916 4.350 -0.000 0.000 0.291 197 T C -0.380 174.352 174.700 0.052 0.000 0.957 197 T CA 0.016 62.114 62.100 -0.003 0.000 1.002 197 T CB 0.217 69.081 68.868 -0.007 0.000 0.919 197 T HN 0.771 nan 8.240 nan 0.000 0.468 198 H N 2.019 121.052 119.070 -0.062 0.000 3.060 198 H HA 0.202 4.758 4.556 -0.000 0.000 0.330 198 H C -1.224 174.092 175.328 -0.020 0.000 1.305 198 H CA -0.935 55.080 56.048 -0.054 0.000 1.209 198 H CB 1.410 31.111 29.762 -0.101 0.000 1.913 198 H HN 0.624 nan 8.280 nan 0.000 0.534 199 K N 2.063 122.323 120.400 -0.234 0.000 2.307 199 K HA 0.257 4.577 4.320 -0.000 0.000 0.285 199 K C -0.124 176.472 176.600 -0.006 0.000 1.073 199 K CA 0.993 57.194 56.287 -0.143 0.000 0.996 199 K CB 0.024 32.409 32.500 -0.192 0.000 0.994 199 K HN 0.728 nan 8.250 nan 0.000 0.452 200 T N -1.540 113.075 114.554 0.102 0.000 3.830 200 T HA 0.011 4.360 4.350 -0.000 0.000 0.283 200 T C -0.162 174.590 174.700 0.086 0.000 0.919 200 T CA -0.515 61.669 62.100 0.140 0.000 0.712 200 T CB -0.165 68.849 68.868 0.243 0.000 1.177 200 T HN 0.374 nan 8.240 nan 0.000 0.879 201 S N 0.681 116.421 115.700 0.067 0.000 2.536 201 S HA 0.573 5.043 4.470 -0.000 0.000 0.271 201 S C 0.552 175.168 174.600 0.026 0.000 1.134 201 S CA -0.416 57.807 58.200 0.039 0.000 0.897 201 S CB 2.245 65.463 63.200 0.031 0.000 1.094 201 S HN 0.260 nan 8.310 nan 0.000 0.473 202 T N 0.965 115.528 114.554 0.015 0.000 2.939 202 T HA 0.017 4.367 4.350 -0.000 0.000 0.254 202 T C 0.999 175.701 174.700 0.004 0.000 1.041 202 T CA 0.553 62.657 62.100 0.007 0.000 1.142 202 T CB -0.187 68.683 68.868 0.005 0.000 0.874 202 T HN 0.733 nan 8.240 nan 0.000 0.452 203 S N 2.995 118.697 115.700 0.003 0.000 2.488 203 S HA 0.326 4.796 4.470 -0.000 0.000 0.278 203 S C -2.728 171.869 174.600 -0.005 0.000 1.259 203 S CA -1.443 56.755 58.200 -0.002 0.000 1.061 203 S CB 0.165 63.364 63.200 -0.002 0.000 0.910 203 S HN 0.071 nan 8.310 nan 0.000 0.491 204 P HA 0.038 nan 4.420 nan 0.000 0.264 204 P C -0.384 176.898 177.300 -0.030 0.000 1.179 204 P CA 0.163 63.249 63.100 -0.022 0.000 0.763 204 P CB 0.266 31.947 31.700 -0.031 0.000 0.806 205 I N 2.680 123.226 120.570 -0.040 0.000 2.416 205 I HA 0.147 4.317 4.170 -0.000 0.000 0.288 205 I C 0.240 176.313 176.117 -0.073 0.000 1.051 205 I CA -0.226 61.044 61.300 -0.050 0.000 1.375 205 I CB 0.655 38.619 38.000 -0.060 0.000 1.407 205 I HN 0.019 nan 8.210 nan 0.000 0.516 206 V N 6.371 126.244 119.914 -0.067 0.000 2.815 206 V HA 0.565 4.685 4.120 -0.000 0.000 0.314 206 V C -0.389 175.654 176.094 -0.084 0.000 1.064 206 V CA -0.735 61.516 62.300 -0.082 0.000 0.952 206 V CB 2.331 34.118 31.823 -0.060 0.000 1.020 206 V HN 0.588 nan 8.190 nan 0.000 0.439 207 K N 1.324 121.661 120.400 -0.104 0.000 2.589 207 K HA 0.697 5.017 4.320 -0.000 0.000 0.253 207 K C -1.198 175.369 176.600 -0.054 0.000 0.974 207 K CA 0.028 56.266 56.287 -0.081 0.000 0.835 207 K CB 2.054 34.488 32.500 -0.111 0.000 1.272 207 K HN 0.815 nan 8.250 nan 0.000 0.444 208 S N 2.111 117.818 115.700 0.012 0.000 2.697 208 S HA 0.862 5.332 4.470 -0.000 0.000 0.289 208 S C -1.502 173.223 174.600 0.208 0.000 1.149 208 S CA -0.787 57.452 58.200 0.065 0.000 0.850 208 S CB 0.976 64.171 63.200 -0.008 0.000 1.151 208 S HN 0.497 nan 8.310 nan 0.000 0.491 209 F N -0.672 119.332 119.950 0.089 0.000 2.741 209 F HA 0.776 5.303 4.527 -0.000 0.000 0.313 209 F C -1.630 174.280 175.800 0.183 0.000 1.153 209 F CA -1.030 57.035 58.000 0.108 0.000 0.931 209 F CB 0.712 39.776 39.000 0.106 0.000 1.335 209 F HN 0.400 nan 8.300 nan 0.000 0.460 210 N N 0.359 119.186 118.700 0.212 0.000 2.319 210 N HA 0.612 5.352 4.740 -0.000 0.000 0.305 210 N C -1.093 174.627 175.510 0.351 0.000 1.103 210 N CA -1.109 52.011 53.050 0.116 0.000 0.815 210 N CB 1.975 40.517 38.487 0.091 0.000 1.288 210 N HN 0.777 nan 8.380 nan 0.000 0.493 211 R N 0.000 120.699 120.500 0.332 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.285 56.100 0.308 0.000 0.921 211 R CB 0.000 30.387 30.300 0.145 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535