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 3h4p_1_B DATA FIRST_RESID 13 DATA SEQUENCE ITVFSPEGRL YQVEYAREAV RRGTTAIGIA CKDGVVLAVD RRITSKLVKI DATA SEQUENCE RSIEKIFQID DHVAAATSGL VADARVLIDR ARLEAQIYRL TYGEEISIEM DATA SEQUENCE LAKKICDIKQ AYTQHGGVRP FGVSLLIAGI DKNEARLFET DPSGALIEYK DATA SEQUENCE ATAIGSGRPV VMELLEKEYR DDITLDEGLE LAITALTKAN EDIKPENVDV DATA SEQUENCE CIITVKDAQF KKIPVEEIKK LIEKVKKKLN EE 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.112 176.117 -0.009 0.000 1.063 13 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 13 I CB 0.000 37.988 38.000 -0.019 0.000 1.214 14 T N 1.766 116.318 114.554 -0.003 0.000 3.259 14 T HA 0.465 4.815 4.350 0.000 0.000 0.190 14 T C 0.479 175.205 174.700 0.042 0.000 0.797 14 T CA 1.116 63.226 62.100 0.018 0.000 2.302 14 T CB 0.462 69.343 68.868 0.022 0.000 1.952 14 T HN 0.176 nan 8.240 nan 0.000 0.414 15 V N -1.656 118.294 119.914 0.061 0.000 3.279 15 V HA 0.827 4.947 4.120 0.000 0.000 0.296 15 V C -1.900 174.267 176.094 0.122 0.000 1.470 15 V CA -1.347 60.990 62.300 0.062 0.000 1.065 15 V CB 2.111 34.021 31.823 0.146 0.000 1.124 15 V HN 0.554 nan 8.190 nan 0.000 0.461 16 F N 0.667 120.536 119.950 -0.134 0.000 2.704 16 F HA 0.660 5.187 4.527 0.000 0.000 0.312 16 F C -0.088 175.596 175.800 -0.193 0.000 1.108 16 F CA 0.464 58.405 58.000 -0.097 0.000 1.005 16 F CB 1.651 40.608 39.000 -0.072 0.000 1.277 16 F HN 1.194 nan 8.300 nan 0.000 0.445 17 S N 4.060 119.530 115.700 -0.385 0.000 2.624 17 S HA 0.577 5.048 4.470 0.000 0.000 0.263 17 S C -2.369 172.305 174.600 0.123 0.000 1.287 17 S CA -0.731 57.406 58.200 -0.106 0.000 0.990 17 S CB 1.316 64.454 63.200 -0.103 0.000 0.950 17 S HN 0.451 nan 8.310 nan 0.000 0.561 18 P HA 0.321 nan 4.420 nan 0.000 0.258 18 P C -1.148 176.215 177.300 0.106 0.000 1.416 18 P CA 0.064 63.227 63.100 0.106 0.000 0.927 18 P CB -0.248 31.504 31.700 0.088 0.000 1.444 19 E N -1.629 118.639 120.200 0.114 0.000 2.380 19 E HA 0.387 4.737 4.350 0.000 0.000 0.280 19 E C 0.559 177.201 176.600 0.070 0.000 1.100 19 E CA -0.078 56.376 56.400 0.090 0.000 0.608 19 E CB -0.695 29.041 29.700 0.060 0.000 1.174 19 E HN 0.082 nan 8.360 nan 0.000 0.413 20 G N 1.615 110.482 108.800 0.112 0.000 4.677 20 G HA2 -0.372 3.588 3.960 0.000 0.000 0.215 20 G HA3 -0.372 3.588 3.960 0.000 0.000 0.215 20 G C 0.672 175.551 174.900 -0.036 0.000 1.506 20 G CA 0.053 45.196 45.100 0.072 0.000 1.016 20 G HN 0.515 nan 8.290 nan 0.000 0.653 21 R N 0.061 120.497 120.500 -0.106 0.000 3.271 21 R HA 0.687 5.027 4.340 0.000 0.000 0.245 21 R C 0.242 176.277 176.300 -0.442 0.000 1.112 21 R CA 0.561 56.544 56.100 -0.196 0.000 1.102 21 R CB 0.011 30.231 30.300 -0.133 0.000 0.928 21 R HN 0.542 nan 8.270 nan 0.000 0.497 22 L N 0.386 121.407 121.223 -0.337 0.000 2.562 22 L HA 0.209 4.549 4.340 0.000 0.000 0.266 22 L C -0.327 176.488 176.870 -0.092 0.000 0.949 22 L CA -0.831 53.781 54.840 -0.380 0.000 0.879 22 L CB 1.131 42.960 42.059 -0.383 0.000 1.278 22 L HN 0.517 nan 8.230 nan 0.000 0.404 23 Y N 1.814 122.003 120.300 -0.185 0.000 1.865 23 Y HA -0.330 4.220 4.550 0.000 0.000 0.154 23 Y C 2.193 178.129 175.900 0.060 0.000 0.806 23 Y CA 1.806 59.898 58.100 -0.013 0.000 0.735 23 Y CB -0.313 38.227 38.460 0.133 0.000 0.788 23 Y HN 0.603 nan 8.280 nan 0.000 0.662 24 Q N -0.169 119.872 119.800 0.402 0.000 2.118 24 Q HA -0.225 4.115 4.340 0.000 0.000 0.211 24 Q C 2.392 178.499 176.000 0.179 0.000 0.998 24 Q CA 1.969 57.976 55.803 0.341 0.000 0.872 24 Q CB -1.244 27.614 28.738 0.201 0.000 0.925 24 Q HN 0.488 nan 8.270 nan 0.000 0.414 25 V N 1.294 121.259 119.914 0.085 0.000 2.241 25 V HA -0.373 3.747 4.120 0.000 0.000 0.256 25 V C 2.244 178.335 176.094 -0.006 0.000 1.060 25 V CA 2.662 64.976 62.300 0.024 0.000 1.065 25 V CB -0.720 31.090 31.823 -0.020 0.000 0.685 25 V HN 0.460 nan 8.190 nan 0.000 0.467 26 E N -1.537 118.601 120.200 -0.102 0.000 2.051 26 E HA -0.225 4.125 4.350 0.000 0.000 0.192 26 E C 2.129 178.654 176.600 -0.125 0.000 0.991 26 E CA 1.726 58.028 56.400 -0.163 0.000 0.799 26 E CB -0.283 29.245 29.700 -0.287 0.000 0.748 26 E HN 0.740 nan 8.360 nan 0.000 0.449 27 Y N 0.505 120.782 120.300 -0.038 0.000 2.181 27 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 27 Y C 2.314 178.209 175.900 -0.009 0.000 1.179 27 Y CA 1.177 59.255 58.100 -0.037 0.000 1.179 27 Y CB -0.777 37.654 38.460 -0.049 0.000 0.973 27 Y HN 0.084 nan 8.280 nan 0.000 0.519 28 A N 0.223 123.133 122.820 0.149 0.000 1.898 28 A HA -0.182 4.138 4.320 0.000 0.000 0.216 28 A C 2.329 179.958 177.584 0.074 0.000 1.181 28 A CA 1.423 53.523 52.037 0.106 0.000 0.620 28 A CB -0.525 18.532 19.000 0.096 0.000 0.819 28 A HN 0.402 nan 8.150 nan 0.000 0.442 29 R N -0.162 120.364 120.500 0.044 0.000 2.122 29 R HA -0.184 4.156 4.340 0.000 0.000 0.236 29 R C 2.040 178.359 176.300 0.032 0.000 1.129 29 R CA 1.590 57.708 56.100 0.029 0.000 0.925 29 R CB -0.690 29.609 30.300 -0.002 0.000 0.850 29 R HN 0.586 nan 8.270 nan 0.000 0.431 30 E N 0.604 120.819 120.200 0.026 0.000 2.136 30 E HA -0.291 4.059 4.350 0.000 0.000 0.208 30 E C 2.039 178.663 176.600 0.040 0.000 1.035 30 E CA 1.701 58.119 56.400 0.030 0.000 0.838 30 E CB -0.332 29.398 29.700 0.049 0.000 0.748 30 E HN 0.441 nan 8.360 nan 0.000 0.459 31 A N 0.955 123.808 122.820 0.055 0.000 1.986 31 A HA -0.181 4.139 4.320 0.000 0.000 0.220 31 A C 2.590 180.201 177.584 0.045 0.000 1.171 31 A CA 1.673 53.742 52.037 0.053 0.000 0.640 31 A CB -0.624 18.416 19.000 0.067 0.000 0.811 31 A HN 0.152 nan 8.150 nan 0.000 0.451 32 V N -0.470 119.471 119.914 0.045 0.000 2.323 32 V HA -0.189 3.931 4.120 0.000 0.000 0.244 32 V C 2.565 178.673 176.094 0.023 0.000 1.041 32 V CA 2.058 64.381 62.300 0.037 0.000 1.025 32 V CB -0.670 31.178 31.823 0.041 0.000 0.656 32 V HN 0.617 nan 8.190 nan 0.000 0.451 33 R N -0.361 120.150 120.500 0.019 0.000 2.241 33 R HA -0.157 4.183 4.340 0.000 0.000 0.224 33 R C 2.369 178.675 176.300 0.009 0.000 1.101 33 R CA 1.314 57.419 56.100 0.009 0.000 0.995 33 R CB -0.110 30.194 30.300 0.005 0.000 0.870 33 R HN 0.393 nan 8.270 nan 0.000 0.463 34 R N -0.374 120.136 120.500 0.015 0.000 2.127 34 R HA 0.040 4.380 4.340 0.000 0.000 0.217 34 R C 0.898 177.205 176.300 0.013 0.000 1.074 34 R CA 0.704 56.813 56.100 0.014 0.000 0.991 34 R CB -0.047 30.265 30.300 0.020 0.000 0.895 34 R HN 0.177 nan 8.270 nan 0.000 0.450 35 G N -0.155 108.654 108.800 0.016 0.000 2.683 35 G HA2 0.019 3.979 3.960 0.000 0.000 0.260 35 G HA3 0.019 3.979 3.960 0.000 0.000 0.260 35 G C -0.272 174.631 174.900 0.006 0.000 1.238 35 G CA 0.021 45.130 45.100 0.015 0.000 0.934 35 G HN 0.375 nan 8.290 nan 0.000 0.534 36 T N -2.788 111.767 114.554 0.003 0.000 2.791 36 T HA 0.340 4.690 4.350 0.000 0.000 0.323 36 T C 0.580 175.273 174.700 -0.011 0.000 1.082 36 T CA 0.546 62.642 62.100 -0.006 0.000 1.084 36 T CB 0.945 69.806 68.868 -0.011 0.000 0.992 36 T HN 0.698 nan 8.240 nan 0.000 0.547 37 T N 0.148 114.692 114.554 -0.018 0.000 2.902 37 T HA 0.631 4.981 4.350 0.000 0.000 0.283 37 T C -0.663 174.018 174.700 -0.031 0.000 1.009 37 T CA -0.238 61.848 62.100 -0.023 0.000 1.051 37 T CB 0.473 69.326 68.868 -0.025 0.000 0.999 37 T HN 1.240 nan 8.240 nan 0.000 0.474 38 A N 4.527 127.326 122.820 -0.036 0.000 2.517 38 A HA 0.742 5.062 4.320 0.000 0.000 0.297 38 A C -1.182 176.370 177.584 -0.053 0.000 1.050 38 A CA -0.721 51.291 52.037 -0.042 0.000 0.694 38 A CB 1.118 20.096 19.000 -0.037 0.000 1.277 38 A HN 0.845 nan 8.150 nan 0.000 0.400 39 I N 1.705 122.242 120.570 -0.055 0.000 2.509 39 I HA 0.608 4.778 4.170 0.000 0.000 0.293 39 I C 0.619 176.697 176.117 -0.064 0.000 1.020 39 I CA -0.662 60.596 61.300 -0.071 0.000 1.088 39 I CB 2.457 40.417 38.000 -0.066 0.000 1.267 39 I HN 0.775 nan 8.210 nan 0.000 0.430 40 G N 6.416 115.167 108.800 -0.081 0.000 2.420 40 G HA2 0.825 4.785 3.960 0.000 0.000 0.331 40 G HA3 0.825 4.785 3.960 0.000 0.000 0.331 40 G C -1.000 173.849 174.900 -0.084 0.000 1.168 40 G CA -0.445 44.616 45.100 -0.065 0.000 0.936 40 G HN 0.485 nan 8.290 nan 0.000 0.479 41 I N 1.443 121.982 120.570 -0.051 0.000 2.512 41 I HA 0.456 4.626 4.170 0.000 0.000 0.287 41 I C 0.619 176.737 176.117 0.002 0.000 1.069 41 I CA -0.844 60.436 61.300 -0.033 0.000 1.056 41 I CB 1.938 39.952 38.000 0.023 0.000 1.229 41 I HN 0.640 nan 8.210 nan 0.000 0.429 42 A N 4.696 127.516 122.820 0.001 0.000 2.599 42 A HA 0.841 5.161 4.320 0.000 0.000 0.257 42 A C 0.515 178.170 177.584 0.119 0.000 1.641 42 A CA 0.562 52.618 52.037 0.031 0.000 0.842 42 A CB 0.307 19.302 19.000 -0.009 0.000 1.599 42 A HN 1.146 nan 8.150 nan 0.000 0.585 43 C N -4.254 115.107 119.300 0.103 0.000 2.667 43 C HA 0.481 4.941 4.460 0.000 0.000 0.296 43 C C 0.486 175.502 174.990 0.043 0.000 4.826 43 C CA 0.320 59.391 59.018 0.089 0.000 1.278 43 C CB 0.237 28.009 27.740 0.053 0.000 5.184 43 C HN 1.067 nan 8.230 nan 0.000 0.365 44 K N 0.157 120.569 120.400 0.019 0.000 2.596 44 K HA 0.205 4.525 4.320 0.000 0.000 0.202 44 K C -0.214 176.390 176.600 0.007 0.000 1.638 44 K CA 0.746 57.039 56.287 0.010 0.000 1.022 44 K CB 0.293 32.793 32.500 -0.000 0.000 1.382 44 K HN 0.593 nan 8.250 nan 0.000 0.622 45 D N 0.231 120.635 120.400 0.006 0.000 2.441 45 D HA 0.265 4.905 4.640 0.000 0.000 0.210 45 D C 0.822 177.126 176.300 0.007 0.000 1.102 45 D CA 0.874 54.876 54.000 0.004 0.000 0.840 45 D CB 1.579 42.377 40.800 -0.002 0.000 0.990 45 D HN 0.407 nan 8.370 nan 0.000 0.505 46 G N -0.532 108.274 108.800 0.011 0.000 2.384 46 G HA2 0.277 4.237 3.960 0.000 0.000 0.150 46 G HA3 0.277 4.237 3.960 0.000 0.000 0.150 46 G C -1.784 173.123 174.900 0.012 0.000 1.269 46 G CA -0.039 45.070 45.100 0.014 0.000 1.094 46 G HN 0.399 nan 8.290 nan 0.000 0.467 47 V N -0.913 119.007 119.914 0.009 0.000 3.036 47 V HA 0.634 4.754 4.120 0.000 0.000 0.288 47 V C -1.505 174.589 176.094 -0.000 0.000 1.407 47 V CA -0.243 62.060 62.300 0.005 0.000 0.983 47 V CB 1.692 33.514 31.823 -0.002 0.000 1.128 47 V HN 1.463 nan 8.190 nan 0.000 0.439 48 V N 6.501 126.412 119.914 -0.006 0.000 2.841 48 V HA 0.691 4.811 4.120 0.000 0.000 0.310 48 V C -0.973 175.111 176.094 -0.017 0.000 1.090 48 V CA -0.619 61.670 62.300 -0.019 0.000 0.930 48 V CB 1.790 33.594 31.823 -0.032 0.000 1.014 48 V HN 0.771 nan 8.190 nan 0.000 0.425 49 L N 2.793 124.006 121.223 -0.017 0.000 2.319 49 L HA 1.034 5.374 4.340 0.000 0.000 0.267 49 L C 0.005 176.858 176.870 -0.029 0.000 1.011 49 L CA -0.257 54.573 54.840 -0.017 0.000 0.818 49 L CB 2.027 44.087 42.059 0.002 0.000 1.316 49 L HN 0.956 nan 8.230 nan 0.000 0.432 50 A N 1.370 124.169 122.820 -0.034 0.000 2.577 50 A HA 0.779 5.099 4.320 0.000 0.000 0.297 50 A C -1.939 175.619 177.584 -0.043 0.000 1.060 50 A CA -0.541 51.472 52.037 -0.039 0.000 0.697 50 A CB 1.476 20.454 19.000 -0.037 0.000 1.281 50 A HN 0.376 nan 8.150 nan 0.000 0.402 51 V N 1.048 120.934 119.914 -0.046 0.000 2.638 51 V HA 0.473 4.593 4.120 0.000 0.000 0.306 51 V C -0.604 175.466 176.094 -0.041 0.000 1.052 51 V CA -0.564 61.707 62.300 -0.048 0.000 0.885 51 V CB 1.945 33.730 31.823 -0.064 0.000 0.999 51 V HN 0.936 nan 8.190 nan 0.000 0.424 52 D N 3.801 124.180 120.400 -0.035 0.000 2.608 52 D HA 0.158 4.798 4.640 0.000 0.000 0.224 52 D C 0.645 176.930 176.300 -0.026 0.000 1.123 52 D CA -0.298 53.685 54.000 -0.028 0.000 1.030 52 D CB -0.010 40.775 40.800 -0.024 0.000 1.093 52 D HN 0.470 nan 8.370 nan 0.000 0.497 53 R N 1.441 121.923 120.500 -0.029 0.000 2.638 53 R HA 0.079 4.419 4.340 0.000 0.000 0.268 53 R C 0.647 176.937 176.300 -0.017 0.000 1.006 53 R CA 0.294 56.379 56.100 -0.025 0.000 1.088 53 R CB 0.510 30.794 30.300 -0.027 0.000 0.950 53 R HN 0.228 nan 8.270 nan 0.000 0.419 54 R N 3.249 123.742 120.500 -0.012 0.000 3.463 54 R HA 0.196 4.536 4.340 0.000 0.000 0.303 54 R C -0.463 175.834 176.300 -0.006 0.000 1.370 54 R CA -0.256 55.839 56.100 -0.008 0.000 1.524 54 R CB 0.107 30.403 30.300 -0.007 0.000 1.389 54 R HN 0.548 nan 8.270 nan 0.000 0.640 55 I N 1.974 122.540 120.570 -0.006 0.000 2.453 55 I HA -0.051 4.119 4.170 0.000 0.000 0.300 55 I C 1.774 177.890 176.117 -0.003 0.000 1.159 55 I CA -0.130 61.168 61.300 -0.004 0.000 1.379 55 I CB 0.384 38.381 38.000 -0.004 0.000 1.460 55 I HN 0.421 nan 8.210 nan 0.000 0.601 56 T N 1.441 115.995 114.554 -0.001 0.000 2.508 56 T HA -0.136 4.214 4.350 0.000 0.000 0.249 56 T C 1.188 175.888 174.700 -0.001 0.000 1.173 56 T CA 0.655 62.754 62.100 -0.001 0.000 1.275 56 T CB -0.352 68.516 68.868 0.000 0.000 0.883 56 T HN 0.521 nan 8.240 nan 0.000 0.394 57 S N 2.148 117.849 115.700 0.001 0.000 2.561 57 S HA 0.045 4.515 4.470 0.000 0.000 0.294 57 S C 0.392 174.992 174.600 0.001 0.000 1.294 57 S CA -0.433 57.767 58.200 0.001 0.000 1.055 57 S CB 0.176 63.378 63.200 0.002 0.000 0.819 57 S HN 0.655 nan 8.310 nan 0.000 0.503 58 K N 4.020 124.420 120.400 0.001 0.000 2.675 58 K HA 0.345 4.665 4.320 0.000 0.000 0.213 58 K C 0.188 176.789 176.600 0.002 0.000 1.074 58 K CA 0.086 56.373 56.287 0.000 0.000 1.172 58 K CB 0.052 32.552 32.500 -0.000 0.000 0.927 58 K HN 0.369 nan 8.250 nan 0.000 0.471 59 L N 0.300 121.524 121.223 0.002 0.000 2.529 59 L HA 0.133 4.473 4.340 0.000 0.000 0.223 59 L C -0.187 176.686 176.870 0.004 0.000 1.113 59 L CA 0.223 55.065 54.840 0.003 0.000 0.861 59 L CB 0.393 42.454 42.059 0.004 0.000 1.012 59 L HN 0.048 nan 8.230 nan 0.000 0.461 60 V N -0.342 119.575 119.914 0.004 0.000 2.333 60 V HA 0.232 4.352 4.120 0.000 0.000 0.274 60 V C 0.577 176.675 176.094 0.005 0.000 1.028 60 V CA -1.409 60.894 62.300 0.006 0.000 0.851 60 V CB 0.781 32.608 31.823 0.006 0.000 1.000 60 V HN 0.137 nan 8.190 nan 0.000 0.456 61 K N 3.591 123.995 120.400 0.007 0.000 2.504 61 K HA 0.055 4.375 4.320 0.000 0.000 0.278 61 K C 0.801 177.404 176.600 0.006 0.000 1.025 61 K CA 0.131 56.422 56.287 0.007 0.000 1.093 61 K CB 0.378 32.883 32.500 0.009 0.000 0.873 61 K HN 0.712 nan 8.250 nan 0.000 0.483 62 I N 4.661 125.233 120.570 0.004 0.000 3.334 62 I HA -0.151 4.019 4.170 0.000 0.000 0.282 62 I C 1.574 177.692 176.117 0.002 0.000 1.313 62 I CA 0.076 61.377 61.300 0.001 0.000 1.396 62 I CB -0.221 37.778 38.000 -0.003 0.000 1.054 62 I HN 0.496 nan 8.210 nan 0.000 0.495 63 R N 0.525 121.029 120.500 0.008 0.000 2.161 63 R HA 0.010 4.350 4.340 0.000 0.000 0.213 63 R C 2.349 178.660 176.300 0.019 0.000 1.055 63 R CA 1.266 57.374 56.100 0.013 0.000 0.996 63 R CB -1.190 29.120 30.300 0.017 0.000 0.901 63 R HN 0.422 nan 8.270 nan 0.000 0.456 64 S N 0.861 116.574 115.700 0.021 0.000 2.436 64 S HA 0.034 4.504 4.470 0.000 0.000 0.228 64 S C 1.404 176.024 174.600 0.033 0.000 1.014 64 S CA -0.032 58.188 58.200 0.032 0.000 0.950 64 S CB -0.373 62.844 63.200 0.028 0.000 0.784 64 S HN 0.317 nan 8.310 nan 0.000 0.504 65 I N 2.816 123.395 120.570 0.015 0.000 2.710 65 I HA 0.081 4.251 4.170 0.000 0.000 0.307 65 I C -0.282 175.821 176.117 -0.023 0.000 1.175 65 I CA -0.040 61.262 61.300 0.004 0.000 2.125 65 I CB -0.448 37.548 38.000 -0.006 0.000 1.576 65 I HN 0.249 nan 8.210 nan 0.000 0.995 66 E N 5.036 125.235 120.200 -0.002 0.000 2.328 66 E HA -0.066 4.284 4.350 0.000 0.000 0.265 66 E C 0.341 176.770 176.600 -0.284 0.000 1.057 66 E CA 0.086 56.424 56.400 -0.103 0.000 0.916 66 E CB 0.863 30.650 29.700 0.144 0.000 0.993 66 E HN 0.366 nan 8.360 nan 0.000 0.446 67 K N 2.779 122.951 120.400 -0.381 0.000 2.440 67 K HA 0.178 4.498 4.320 0.000 0.000 0.207 67 K C -0.478 175.835 176.600 -0.478 0.000 1.112 67 K CA 0.060 56.135 56.287 -0.353 0.000 1.036 67 K CB 0.721 33.122 32.500 -0.165 0.000 0.935 67 K HN 0.425 nan 8.250 nan 0.000 0.564 68 I N -0.818 119.376 120.570 -0.627 0.000 2.569 68 I HA 0.494 4.664 4.170 0.000 0.000 0.290 68 I C -1.196 174.597 176.117 -0.540 0.000 1.088 68 I CA -0.867 60.162 61.300 -0.452 0.000 1.047 68 I CB 1.010 38.925 38.000 -0.142 0.000 1.237 68 I HN -0.255 nan 8.210 nan 0.000 0.421 69 F N 3.184 123.133 119.950 -0.001 0.000 2.507 69 F HA 0.491 5.018 4.527 0.000 0.000 0.325 69 F C 0.619 176.351 175.800 -0.113 0.000 1.116 69 F CA -0.629 57.342 58.000 -0.050 0.000 0.930 69 F CB 1.812 40.778 39.000 -0.055 0.000 1.146 69 F HN 0.561 nan 8.300 nan 0.000 0.447 70 Q N 2.942 122.725 119.800 -0.029 0.000 2.314 70 Q HA 0.301 4.641 4.340 0.000 0.000 0.258 70 Q C 0.248 176.170 176.000 -0.129 0.000 0.954 70 Q CA -0.096 55.551 55.803 -0.261 0.000 0.890 70 Q CB 0.844 29.219 28.738 -0.606 0.000 1.210 70 Q HN 0.659 nan 8.270 nan 0.000 0.410 71 I N 1.483 121.976 120.570 -0.127 0.000 3.939 71 I HA 0.251 4.421 4.170 0.000 0.000 0.313 71 I C 0.204 176.273 176.117 -0.079 0.000 1.274 71 I CA 0.547 61.795 61.300 -0.088 0.000 1.301 71 I CB -0.048 37.907 38.000 -0.074 0.000 1.105 71 I HN 0.603 nan 8.210 nan 0.000 0.427 72 D N -0.297 120.045 120.400 -0.096 0.000 2.692 72 D HA 0.128 4.768 4.640 0.000 0.000 0.290 72 D C -0.434 175.884 176.300 0.030 0.000 1.281 72 D CA -0.367 53.637 54.000 0.006 0.000 0.804 72 D CB 1.284 42.150 40.800 0.111 0.000 1.331 72 D HN -0.240 nan 8.370 nan 0.000 0.432 73 D N -0.988 119.496 120.400 0.140 0.000 2.384 73 D HA -0.114 4.526 4.640 0.000 0.000 0.222 73 D C 1.146 177.576 176.300 0.218 0.000 0.976 73 D CA 1.238 55.316 54.000 0.129 0.000 0.915 73 D CB 0.097 40.960 40.800 0.105 0.000 0.896 73 D HN 0.384 nan 8.370 nan 0.000 0.523 74 H N -2.535 116.549 119.070 0.023 0.000 3.622 74 H HA 0.339 4.895 4.556 0.000 0.000 0.259 74 H C -0.234 175.127 175.328 0.056 0.000 1.145 74 H CA -0.048 56.032 56.048 0.052 0.000 1.178 74 H CB -0.007 29.779 29.762 0.041 0.000 1.542 74 H HN -0.094 nan 8.280 nan 0.000 0.586 75 V N 1.096 120.784 119.914 -0.377 0.000 2.841 75 V HA 0.793 4.913 4.120 0.000 0.000 0.310 75 V C -0.541 175.459 176.094 -0.156 0.000 1.090 75 V CA -0.283 61.837 62.300 -0.300 0.000 0.930 75 V CB 1.692 33.228 31.823 -0.478 0.000 1.014 75 V HN 0.756 nan 8.190 nan 0.000 0.425 76 A N 2.872 125.660 122.820 -0.054 0.000 2.606 76 A HA 1.047 5.368 4.320 0.000 0.000 0.293 76 A C -0.940 176.666 177.584 0.036 0.000 1.082 76 A CA -0.116 51.903 52.037 -0.029 0.000 0.685 76 A CB 2.022 20.993 19.000 -0.048 0.000 1.284 76 A HN 1.765 nan 8.150 nan 0.000 0.408 77 A N -0.225 122.628 122.820 0.055 0.000 2.454 77 A HA 0.929 5.249 4.320 0.000 0.000 0.302 77 A C -0.291 177.330 177.584 0.061 0.000 1.079 77 A CA -0.023 52.057 52.037 0.071 0.000 0.731 77 A CB 1.486 20.532 19.000 0.076 0.000 1.299 77 A HN 2.474 nan 8.150 nan 0.000 0.413 78 A N 1.062 123.900 122.820 0.030 0.000 2.318 78 A HA 0.738 5.058 4.320 0.000 0.000 0.324 78 A C 0.471 178.053 177.584 -0.004 0.000 1.170 78 A CA 0.128 52.146 52.037 -0.032 0.000 0.810 78 A CB 0.236 19.213 19.000 -0.039 0.000 1.198 78 A HN 1.617 nan 8.150 nan 0.000 0.484 79 T N -0.572 113.964 114.554 -0.030 0.000 2.816 79 T HA 0.666 5.016 4.350 0.000 0.000 0.282 79 T C 0.213 174.920 174.700 0.011 0.000 0.993 79 T CA -0.137 61.986 62.100 0.038 0.000 0.994 79 T CB 1.231 70.177 68.868 0.131 0.000 1.025 79 T HN 1.493 nan 8.240 nan 0.000 0.529 80 S N -0.214 115.506 115.700 0.034 0.000 2.546 80 S HA 0.582 5.052 4.470 0.000 0.000 0.303 80 S C -0.224 174.399 174.600 0.039 0.000 1.067 80 S CA 0.237 58.451 58.200 0.024 0.000 0.944 80 S CB 0.214 63.421 63.200 0.012 0.000 1.155 80 S HN 1.958 nan 8.310 nan 0.000 0.449 81 G N 3.035 111.858 108.800 0.039 0.000 2.240 81 G HA2 0.137 4.097 3.960 0.000 0.000 0.199 81 G HA3 0.137 4.097 3.960 0.000 0.000 0.199 81 G C -1.591 173.339 174.900 0.050 0.000 1.342 81 G CA -0.317 44.812 45.100 0.049 0.000 1.145 81 G HN 1.390 nan 8.290 nan 0.000 0.477 82 L N 0.363 121.622 121.223 0.060 0.000 2.350 82 L HA 0.653 4.993 4.340 0.000 0.000 0.275 82 L C 1.606 178.511 176.870 0.058 0.000 1.099 82 L CA -0.534 54.340 54.840 0.057 0.000 0.808 82 L CB 0.469 42.565 42.059 0.062 0.000 1.149 82 L HN 0.463 nan 8.230 nan 0.000 0.442 83 V N 2.733 122.680 119.914 0.056 0.000 2.970 83 V HA -0.150 3.970 4.120 0.000 0.000 0.260 83 V C 2.558 178.680 176.094 0.045 0.000 1.100 83 V CA 1.605 63.944 62.300 0.066 0.000 1.122 83 V CB 0.072 31.941 31.823 0.077 0.000 0.721 83 V HN 1.059 nan 8.190 nan 0.000 0.483 84 A N 0.563 123.407 122.820 0.041 0.000 1.852 84 A HA -0.271 4.049 4.320 0.000 0.000 0.217 84 A C 1.723 179.314 177.584 0.011 0.000 1.215 84 A CA 2.334 54.391 52.037 0.033 0.000 0.641 84 A CB -0.692 18.339 19.000 0.051 0.000 0.838 84 A HN 0.552 nan 8.150 nan 0.000 0.450 85 D N -0.358 120.058 120.400 0.026 0.000 2.324 85 D HA 0.382 5.022 4.640 0.000 0.000 0.235 85 D C 1.446 177.693 176.300 -0.087 0.000 1.095 85 D CA 0.770 54.749 54.000 -0.035 0.000 0.871 85 D CB 0.005 40.851 40.800 0.077 0.000 0.906 85 D HN 0.449 nan 8.370 nan 0.000 0.522 86 A N 0.806 123.612 122.820 -0.023 0.000 1.849 86 A HA -0.033 4.287 4.320 0.000 0.000 0.214 86 A C 2.121 179.650 177.584 -0.092 0.000 1.269 86 A CA 0.435 52.483 52.037 0.018 0.000 0.605 86 A CB -0.194 18.895 19.000 0.150 0.000 0.937 86 A HN 0.013 nan 8.150 nan 0.000 0.461 87 R N -0.167 120.256 120.500 -0.128 0.000 2.154 87 R HA -0.231 4.109 4.340 0.000 0.000 0.236 87 R C 2.118 178.245 176.300 -0.290 0.000 1.121 87 R CA 2.606 58.516 56.100 -0.316 0.000 0.915 87 R CB -1.269 28.906 30.300 -0.208 0.000 0.856 87 R HN 0.548 nan 8.270 nan 0.000 0.431 88 V N -0.355 119.431 119.914 -0.214 0.000 2.313 88 V HA -0.272 3.848 4.120 0.000 0.000 0.253 88 V C 2.202 178.119 176.094 -0.294 0.000 1.070 88 V CA 2.001 64.169 62.300 -0.220 0.000 1.057 88 V CB -0.848 30.866 31.823 -0.182 0.000 0.653 88 V HN 0.178 nan 8.190 nan 0.000 0.450 89 L N 0.187 121.190 121.223 -0.366 0.000 2.201 89 L HA -0.015 4.325 4.340 0.000 0.000 0.212 89 L C 2.291 179.002 176.870 -0.265 0.000 1.105 89 L CA 2.298 56.905 54.840 -0.387 0.000 0.775 89 L CB -0.616 41.190 42.059 -0.421 0.000 0.913 89 L HN 0.661 nan 8.230 nan 0.000 0.440 90 I N -3.360 117.043 120.570 -0.278 0.000 2.429 90 I HA 0.005 4.175 4.170 0.000 0.000 0.247 90 I C 1.226 177.191 176.117 -0.252 0.000 1.099 90 I CA 1.119 62.254 61.300 -0.275 0.000 1.422 90 I CB -0.604 37.146 38.000 -0.417 0.000 1.112 90 I HN -0.097 nan 8.210 nan 0.000 0.430 91 D N 0.799 121.035 120.400 -0.274 0.000 2.403 91 D HA -0.043 4.597 4.640 0.000 0.000 0.260 91 D C 1.553 177.765 176.300 -0.146 0.000 1.243 91 D CA 0.478 54.361 54.000 -0.195 0.000 0.918 91 D CB -0.051 40.641 40.800 -0.181 0.000 0.939 91 D HN 0.446 nan 8.370 nan 0.000 0.507 92 R N -0.601 119.809 120.500 -0.149 0.000 2.871 92 R HA 0.291 4.631 4.340 0.000 0.000 0.176 92 R C 1.563 177.803 176.300 -0.100 0.000 0.830 92 R CA 0.848 56.876 56.100 -0.119 0.000 1.160 92 R CB -0.488 29.724 30.300 -0.146 0.000 1.614 92 R HN -0.106 nan 8.270 nan 0.000 0.596 93 A N 1.472 124.222 122.820 -0.117 0.000 1.877 93 A HA -0.052 4.268 4.320 0.000 0.000 0.216 93 A C 1.972 179.513 177.584 -0.072 0.000 1.186 93 A CA 1.519 53.502 52.037 -0.090 0.000 0.620 93 A CB -0.523 18.421 19.000 -0.093 0.000 0.822 93 A HN 0.336 nan 8.150 nan 0.000 0.443 94 R N -1.330 119.119 120.500 -0.086 0.000 2.249 94 R HA -0.108 4.232 4.340 0.000 0.000 0.230 94 R C 1.792 178.066 176.300 -0.043 0.000 1.121 94 R CA 1.111 57.170 56.100 -0.067 0.000 0.997 94 R CB -0.355 29.891 30.300 -0.089 0.000 0.867 94 R HN 0.477 nan 8.270 nan 0.000 0.465 95 L N 0.195 121.390 121.223 -0.047 0.000 2.116 95 L HA -0.011 4.329 4.340 0.000 0.000 0.200 95 L C 1.900 178.770 176.870 -0.000 0.000 1.084 95 L CA 1.575 56.400 54.840 -0.025 0.000 0.766 95 L CB -0.309 41.729 42.059 -0.034 0.000 0.930 95 L HN -0.116 nan 8.230 nan 0.000 0.453 96 E N -0.506 119.690 120.200 -0.006 0.000 2.333 96 E HA -0.201 4.149 4.350 0.000 0.000 0.200 96 E C 1.930 178.558 176.600 0.048 0.000 1.010 96 E CA 1.111 57.523 56.400 0.020 0.000 0.841 96 E CB -0.072 29.628 29.700 -0.000 0.000 0.757 96 E HN 0.547 nan 8.360 nan 0.000 0.508 97 A N -0.320 122.516 122.820 0.026 0.000 1.935 97 A HA -0.072 4.248 4.320 0.000 0.000 0.214 97 A C 1.910 179.554 177.584 0.099 0.000 1.178 97 A CA 0.680 52.742 52.037 0.041 0.000 0.640 97 A CB -0.052 18.950 19.000 0.004 0.000 0.825 97 A HN 0.099 nan 8.150 nan 0.000 0.447 98 Q N -0.343 119.502 119.800 0.075 0.000 2.331 98 Q HA 0.131 4.471 4.340 0.000 0.000 0.203 98 Q C 1.940 177.999 176.000 0.099 0.000 0.944 98 Q CA 0.509 56.362 55.803 0.083 0.000 0.892 98 Q CB -0.209 28.555 28.738 0.044 0.000 0.983 98 Q HN 0.738 nan 8.270 nan 0.000 0.482 99 I N -0.138 120.492 120.570 0.101 0.000 2.113 99 I HA -0.329 3.841 4.170 0.000 0.000 0.238 99 I C 2.253 178.464 176.117 0.157 0.000 1.070 99 I CA 1.349 62.708 61.300 0.099 0.000 1.332 99 I CB -0.383 37.669 38.000 0.086 0.000 1.044 99 I HN 0.147 nan 8.210 nan 0.000 0.402 100 Y N 1.668 122.023 120.300 0.091 0.000 2.081 100 Y HA -0.351 4.199 4.550 0.000 0.000 0.280 100 Y C 2.753 178.769 175.900 0.194 0.000 1.163 100 Y CA 1.874 60.079 58.100 0.176 0.000 1.135 100 Y CB -0.318 38.215 38.460 0.122 0.000 0.970 100 Y HN -0.015 nan 8.280 nan 0.000 0.498 101 R N 0.467 121.197 120.500 0.383 0.000 2.303 101 R HA -0.180 4.160 4.340 0.000 0.000 0.225 101 R C 2.065 178.433 176.300 0.112 0.000 1.114 101 R CA 1.457 57.711 56.100 0.256 0.000 1.007 101 R CB -0.387 30.029 30.300 0.193 0.000 0.861 101 R HN 0.640 nan 8.270 nan 0.000 0.471 102 L N -0.542 120.722 121.223 0.069 0.000 2.425 102 L HA 0.099 4.439 4.340 0.000 0.000 0.215 102 L C 1.073 177.904 176.870 -0.065 0.000 1.065 102 L CA 0.843 55.687 54.840 0.007 0.000 0.842 102 L CB 0.406 42.469 42.059 0.007 0.000 1.033 102 L HN 0.060 nan 8.230 nan 0.000 0.474 103 T N -3.366 111.113 114.554 -0.125 0.000 3.332 103 T HA 0.238 4.588 4.350 0.000 0.000 0.246 103 T C 0.105 174.414 174.700 -0.652 0.000 0.943 103 T CA -0.096 61.803 62.100 -0.334 0.000 0.922 103 T CB -0.137 68.514 68.868 -0.362 0.000 1.086 103 T HN 0.488 nan 8.240 nan 0.000 0.590 104 Y N -0.651 119.527 120.300 -0.203 0.000 2.899 104 Y HA 0.400 4.950 4.550 0.000 0.000 0.253 104 Y C 1.968 177.797 175.900 -0.117 0.000 1.042 104 Y CA -0.023 57.946 58.100 -0.218 0.000 1.295 104 Y CB -0.131 38.063 38.460 -0.443 0.000 1.396 104 Y HN 0.326 nan 8.280 nan 0.000 0.489 105 G N 0.517 109.372 108.800 0.093 0.000 2.259 105 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 105 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 105 G C -0.017 174.936 174.900 0.087 0.000 1.001 105 G CA 0.011 45.153 45.100 0.069 0.000 0.627 105 G HN 0.259 nan 8.290 nan 0.000 0.501 106 E N 1.780 122.056 120.200 0.126 0.000 2.324 106 E HA 0.303 4.653 4.350 0.000 0.000 0.271 106 E C 0.166 176.890 176.600 0.207 0.000 1.028 106 E CA -0.234 56.256 56.400 0.151 0.000 0.890 106 E CB 0.578 30.392 29.700 0.190 0.000 1.004 106 E HN 0.492 nan 8.360 nan 0.000 0.431 107 E N 2.304 122.530 120.200 0.043 0.000 2.652 107 E HA -0.102 4.248 4.350 0.000 0.000 0.255 107 E C 0.118 176.770 176.600 0.087 0.000 0.952 107 E CA 0.176 56.542 56.400 -0.058 0.000 0.947 107 E CB 0.470 29.848 29.700 -0.537 0.000 0.912 107 E HN 0.431 nan 8.360 nan 0.000 0.489 108 I N 2.869 123.511 120.570 0.120 0.000 2.618 108 I HA -0.069 4.101 4.170 0.000 0.000 0.284 108 I C 0.411 176.445 176.117 -0.138 0.000 1.146 108 I CA 0.284 61.427 61.300 -0.262 0.000 1.425 108 I CB 0.757 38.511 38.000 -0.411 0.000 1.383 108 I HN 0.353 nan 8.210 nan 0.000 0.562 109 S N 6.690 122.216 115.700 -0.289 0.000 2.544 109 S HA 0.077 4.547 4.470 0.000 0.000 0.290 109 S C 1.297 175.818 174.600 -0.131 0.000 1.276 109 S CA -0.296 57.825 58.200 -0.130 0.000 1.075 109 S CB 0.202 63.316 63.200 -0.144 0.000 0.849 109 S HN 0.593 nan 8.310 nan 0.000 0.494 110 I N 4.019 124.572 120.570 -0.029 0.000 2.163 110 I HA -0.195 3.975 4.170 0.000 0.000 0.243 110 I C 2.535 178.580 176.117 -0.119 0.000 1.085 110 I CA 1.791 63.083 61.300 -0.014 0.000 1.347 110 I CB -0.553 37.540 38.000 0.156 0.000 1.044 110 I HN 0.778 nan 8.210 nan 0.000 0.408 111 E N 0.888 121.023 120.200 -0.108 0.000 2.130 111 E HA -0.261 4.089 4.350 0.000 0.000 0.196 111 E C 2.262 178.677 176.600 -0.308 0.000 0.998 111 E CA 1.496 57.700 56.400 -0.328 0.000 0.806 111 E CB 0.121 29.755 29.700 -0.111 0.000 0.738 111 E HN 0.295 nan 8.360 nan 0.000 0.459 112 M N 0.077 119.543 119.600 -0.223 0.000 2.081 112 M HA -0.072 4.408 4.480 0.000 0.000 0.261 112 M C 2.288 178.461 176.300 -0.212 0.000 1.075 112 M CA 0.806 55.978 55.300 -0.212 0.000 1.133 112 M CB -1.356 31.086 32.600 -0.263 0.000 1.330 112 M HN 0.249 nan 8.290 nan 0.000 0.414 113 L N 0.877 121.966 121.223 -0.224 0.000 1.976 113 L HA -0.226 4.114 4.340 0.000 0.000 0.223 113 L C 2.454 179.224 176.870 -0.166 0.000 1.081 113 L CA 2.639 57.375 54.840 -0.173 0.000 0.784 113 L CB -1.490 40.481 42.059 -0.148 0.000 0.896 113 L HN 0.327 nan 8.230 nan 0.000 0.438 114 A N -0.523 122.161 122.820 -0.227 0.000 1.848 114 A HA -0.341 3.979 4.320 0.000 0.000 0.217 114 A C 2.263 179.717 177.584 -0.215 0.000 1.220 114 A CA 2.610 54.484 52.037 -0.270 0.000 0.645 114 A CB -0.917 17.725 19.000 -0.596 0.000 0.842 114 A HN 0.558 nan 8.150 nan 0.000 0.451 115 K N -0.825 119.428 120.400 -0.246 0.000 2.442 115 K HA -0.199 4.121 4.320 0.000 0.000 0.200 115 K C 1.901 178.442 176.600 -0.098 0.000 1.045 115 K CA 1.469 57.659 56.287 -0.161 0.000 0.937 115 K CB -0.076 32.336 32.500 -0.148 0.000 0.757 115 K HN 0.396 nan 8.250 nan 0.000 0.474 116 K N 1.757 122.098 120.400 -0.097 0.000 1.997 116 K HA -0.060 4.260 4.320 0.000 0.000 0.212 116 K C 1.784 178.356 176.600 -0.046 0.000 1.033 116 K CA 0.940 57.192 56.287 -0.058 0.000 0.950 116 K CB -0.364 32.104 32.500 -0.054 0.000 0.751 116 K HN 0.057 nan 8.250 nan 0.000 0.444 117 I N 0.223 120.760 120.570 -0.056 0.000 2.850 117 I HA -0.155 4.015 4.170 0.000 0.000 0.266 117 I C 1.719 177.825 176.117 -0.018 0.000 1.257 117 I CA 1.293 62.565 61.300 -0.048 0.000 1.465 117 I CB -1.883 36.073 38.000 -0.073 0.000 1.091 117 I HN 0.234 nan 8.210 nan 0.000 0.467 118 C N 1.197 120.481 119.300 -0.027 0.000 2.618 118 C HA 0.101 4.561 4.460 0.000 0.000 0.264 118 C C 2.050 177.046 174.990 0.009 0.000 1.334 118 C CA 0.224 59.240 59.018 -0.003 0.000 1.731 118 C CB -1.050 26.673 27.740 -0.030 0.000 1.852 118 C HN 0.494 nan 8.230 nan 0.000 0.566 119 D N 0.693 121.094 120.400 0.001 0.000 2.197 119 D HA 0.060 4.700 4.640 0.000 0.000 0.212 119 D C 2.000 178.319 176.300 0.031 0.000 0.963 119 D CA 0.927 54.935 54.000 0.014 0.000 0.864 119 D CB -0.241 40.562 40.800 0.004 0.000 1.009 119 D HN 0.425 nan 8.370 nan 0.000 0.479 120 I N 1.026 121.610 120.570 0.023 0.000 2.068 120 I HA -0.341 3.829 4.170 0.000 0.000 0.238 120 I C 2.363 178.515 176.117 0.058 0.000 1.046 120 I CA 1.319 62.636 61.300 0.028 0.000 1.306 120 I CB -0.276 37.724 38.000 0.000 0.000 1.023 120 I HN -0.062 nan 8.210 nan 0.000 0.399 121 K N 0.268 120.737 120.400 0.116 0.000 2.127 121 K HA -0.286 4.034 4.320 0.000 0.000 0.208 121 K C 2.275 178.912 176.600 0.061 0.000 1.047 121 K CA 1.610 57.991 56.287 0.157 0.000 0.927 121 K CB -0.160 32.472 32.500 0.220 0.000 0.716 121 K HN 0.284 nan 8.250 nan 0.000 0.450 122 Q N 0.163 120.005 119.800 0.070 0.000 2.046 122 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 122 Q C 1.954 178.014 176.000 0.100 0.000 0.975 122 Q CA 1.830 57.677 55.803 0.073 0.000 0.836 122 Q CB -0.238 28.538 28.738 0.063 0.000 0.896 122 Q HN 0.351 nan 8.270 nan 0.000 0.428 123 A N -0.219 122.660 122.820 0.099 0.000 1.978 123 A HA -0.182 4.138 4.320 0.000 0.000 0.220 123 A C 1.706 179.382 177.584 0.154 0.000 1.170 123 A CA 1.135 53.230 52.037 0.097 0.000 0.636 123 A CB -1.019 17.984 19.000 0.005 0.000 0.810 123 A HN 0.560 nan 8.150 nan 0.000 0.448 124 Y N -0.288 119.942 120.300 -0.117 0.000 2.519 124 Y HA -0.038 4.512 4.550 0.000 0.000 0.311 124 Y C 2.175 177.995 175.900 -0.134 0.000 1.207 124 Y CA 0.601 58.577 58.100 -0.207 0.000 1.289 124 Y CB 0.120 38.236 38.460 -0.574 0.000 1.059 124 Y HN 0.332 nan 8.280 nan 0.000 0.507 125 T N -1.031 113.578 114.554 0.093 0.000 3.046 125 T HA -0.108 4.242 4.350 0.000 0.000 0.242 125 T C 1.473 176.229 174.700 0.094 0.000 1.018 125 T CA 0.724 62.867 62.100 0.072 0.000 1.131 125 T CB 0.095 69.011 68.868 0.080 0.000 0.904 125 T HN 0.436 nan 8.240 nan 0.000 0.459 126 Q N 0.327 120.219 119.800 0.154 0.000 2.188 126 Q HA 0.244 4.584 4.340 0.000 0.000 0.212 126 Q C -0.429 175.579 176.000 0.014 0.000 0.846 126 Q CA -0.182 55.685 55.803 0.108 0.000 0.989 126 Q CB 0.017 28.815 28.738 0.100 0.000 1.114 126 Q HN 0.421 nan 8.270 nan 0.000 0.488 127 H N -0.132 118.918 119.070 -0.033 0.000 2.616 127 H HA 0.521 5.077 4.556 0.000 0.000 0.353 127 H C -0.023 175.261 175.328 -0.073 0.000 1.170 127 H CA -0.076 55.939 56.048 -0.055 0.000 1.212 127 H CB 1.688 31.408 29.762 -0.071 0.000 1.653 127 H HN 0.336 nan 8.280 nan 0.000 0.537 128 G N 0.210 109.012 108.800 0.005 0.000 2.248 128 G HA2 0.357 4.317 3.960 0.000 0.000 0.260 128 G HA3 0.357 4.317 3.960 0.000 0.000 0.260 128 G C 0.541 175.423 174.900 -0.030 0.000 1.214 128 G CA 0.276 45.364 45.100 -0.021 0.000 0.979 128 G HN 1.013 nan 8.290 nan 0.000 0.454 129 G N -0.264 108.511 108.800 -0.042 0.000 2.422 129 G HA2 0.202 4.162 3.960 0.000 0.000 0.290 129 G HA3 0.202 4.162 3.960 0.000 0.000 0.290 129 G C -0.170 174.669 174.900 -0.101 0.000 1.059 129 G CA 0.306 45.374 45.100 -0.054 0.000 1.242 129 G HN 2.021 nan 8.290 nan 0.000 0.520 130 V N 1.544 121.383 119.914 -0.125 0.000 3.088 130 V HA 0.745 4.865 4.120 0.000 0.000 0.272 130 V C -0.330 175.668 176.094 -0.160 0.000 1.611 130 V CA -0.472 61.710 62.300 -0.196 0.000 0.990 130 V CB 1.734 33.296 31.823 -0.435 0.000 1.234 130 V HN 1.303 nan 8.190 nan 0.000 0.453 131 R N 5.005 125.444 120.500 -0.101 0.000 2.265 131 R HA 0.721 5.061 4.340 0.000 0.000 0.319 131 R C -2.720 173.548 176.300 -0.053 0.000 1.006 131 R CA -1.662 54.417 56.100 -0.034 0.000 0.880 131 R CB 0.964 31.278 30.300 0.023 0.000 1.077 131 R HN 0.455 nan 8.270 nan 0.000 0.454 132 P HA -0.145 nan 4.420 nan 0.000 0.270 132 P C -0.881 176.377 177.300 -0.071 0.000 1.216 132 P CA 0.324 63.350 63.100 -0.124 0.000 0.788 132 P CB 0.312 32.004 31.700 -0.013 0.000 0.883 133 F N -0.150 119.881 119.950 0.135 0.000 2.438 133 F HA 0.261 4.788 4.527 0.000 0.000 0.356 133 F C 1.780 177.619 175.800 0.065 0.000 1.099 133 F CA -0.517 57.532 58.000 0.082 0.000 1.185 133 F CB 0.351 39.362 39.000 0.018 0.000 1.115 133 F HN 0.271 nan 8.300 nan 0.000 0.526 134 G N 3.442 112.392 108.800 0.250 0.000 3.180 134 G HA2 0.317 4.277 3.960 0.000 0.000 0.252 134 G HA3 0.317 4.277 3.960 0.000 0.000 0.252 134 G C -0.739 174.242 174.900 0.134 0.000 0.871 134 G CA 0.029 45.223 45.100 0.157 0.000 1.979 134 G HN 0.522 nan 8.290 nan 0.000 0.624 135 V N -0.741 119.260 119.914 0.146 0.000 2.851 135 V HA 0.760 4.880 4.120 0.000 0.000 0.307 135 V C -0.901 175.249 176.094 0.093 0.000 1.129 135 V CA -0.698 61.663 62.300 0.102 0.000 0.932 135 V CB 2.232 34.101 31.823 0.076 0.000 1.024 135 V HN 0.173 nan 8.190 nan 0.000 0.426 136 S N 6.081 121.824 115.700 0.071 0.000 2.472 136 S HA 0.852 5.322 4.470 0.000 0.000 0.303 136 S C -0.688 173.947 174.600 0.059 0.000 1.099 136 S CA -0.508 57.731 58.200 0.066 0.000 1.077 136 S CB 1.298 64.533 63.200 0.057 0.000 1.031 136 S HN 0.707 nan 8.310 nan 0.000 0.487 137 L N 2.951 124.214 121.223 0.067 0.000 2.301 137 L HA 0.647 4.987 4.340 0.000 0.000 0.264 137 L C -1.022 175.895 176.870 0.078 0.000 1.016 137 L CA -0.804 54.076 54.840 0.067 0.000 0.821 137 L CB 1.440 43.538 42.059 0.064 0.000 1.346 137 L HN 0.398 nan 8.230 nan 0.000 0.429 138 L N 3.337 124.602 121.223 0.069 0.000 2.417 138 L HA 0.477 4.817 4.340 0.000 0.000 0.259 138 L C -1.129 175.790 176.870 0.082 0.000 1.023 138 L CA -0.286 54.597 54.840 0.073 0.000 0.901 138 L CB 1.225 43.302 42.059 0.031 0.000 1.227 138 L HN 0.423 nan 8.230 nan 0.000 0.454 139 I N 2.257 122.905 120.570 0.130 0.000 2.321 139 I HA 0.733 4.903 4.170 0.000 0.000 0.291 139 I C 0.325 176.525 176.117 0.139 0.000 0.998 139 I CA -0.114 61.267 61.300 0.134 0.000 1.227 139 I CB 1.651 39.743 38.000 0.154 0.000 1.368 139 I HN 0.495 nan 8.210 nan 0.000 0.466 140 A N 4.096 126.958 122.820 0.071 0.000 2.475 140 A HA 1.010 5.330 4.320 0.000 0.000 0.301 140 A C -0.260 177.339 177.584 0.024 0.000 1.059 140 A CA -0.207 51.844 52.037 0.024 0.000 0.710 140 A CB 1.732 20.726 19.000 -0.010 0.000 1.288 140 A HN 0.901 nan 8.150 nan 0.000 0.408 141 G N -0.337 108.470 108.800 0.012 0.000 2.570 141 G HA2 0.516 4.476 3.960 0.000 0.000 0.310 141 G HA3 0.516 4.476 3.960 0.000 0.000 0.310 141 G C -1.762 173.158 174.900 0.033 0.000 1.266 141 G CA -0.471 44.630 45.100 0.003 0.000 0.825 141 G HN 0.557 nan 8.290 nan 0.000 0.483 142 I N 1.843 122.455 120.570 0.069 0.000 2.388 142 I HA 0.288 4.458 4.170 0.000 0.000 0.281 142 I C -0.822 175.387 176.117 0.153 0.000 1.046 142 I CA -1.011 60.353 61.300 0.106 0.000 1.187 142 I CB 0.688 38.761 38.000 0.123 0.000 1.351 142 I HN 0.344 nan 8.210 nan 0.000 0.472 143 D N 7.370 127.836 120.400 0.109 0.000 2.558 143 D HA 0.134 4.774 4.640 0.000 0.000 0.221 143 D C 0.012 176.360 176.300 0.080 0.000 1.143 143 D CA -0.006 54.060 54.000 0.110 0.000 1.010 143 D CB 0.002 40.859 40.800 0.095 0.000 1.068 143 D HN 0.312 nan 8.370 nan 0.000 0.511 144 K N 2.894 123.343 120.400 0.081 0.000 4.868 144 K HA -0.269 4.051 4.320 0.000 0.000 0.324 144 K C 0.308 176.935 176.600 0.044 0.000 0.971 144 K CA 0.288 56.606 56.287 0.051 0.000 1.034 144 K CB -0.753 31.771 32.500 0.039 0.000 1.672 144 K HN 0.446 nan 8.250 nan 0.000 0.426 145 N N -1.296 117.432 118.700 0.046 0.000 2.805 145 N HA -0.231 4.509 4.740 0.000 0.000 0.216 145 N C 0.202 175.732 175.510 0.034 0.000 0.930 145 N CA 2.119 55.191 53.050 0.036 0.000 1.376 145 N CB -0.649 37.855 38.487 0.027 0.000 0.939 145 N HN 0.752 nan 8.380 nan 0.000 0.583 146 E N 1.397 121.619 120.200 0.037 0.000 2.217 146 E HA 0.553 4.903 4.350 0.000 0.000 0.279 146 E C -0.552 176.065 176.600 0.029 0.000 1.068 146 E CA 0.080 56.498 56.400 0.030 0.000 0.882 146 E CB 0.473 30.193 29.700 0.033 0.000 1.039 146 E HN 0.385 nan 8.360 nan 0.000 0.418 147 A N 5.894 128.723 122.820 0.015 0.000 2.260 147 A HA 0.644 4.964 4.320 0.000 0.000 0.314 147 A C -0.313 177.249 177.584 -0.036 0.000 1.257 147 A CA -0.576 51.463 52.037 0.004 0.000 0.871 147 A CB 0.521 19.527 19.000 0.011 0.000 1.166 147 A HN 0.716 nan 8.150 nan 0.000 0.522 148 R N 0.559 121.012 120.500 -0.078 0.000 2.905 148 R HA 0.794 5.134 4.340 0.000 0.000 0.260 148 R C -1.810 174.294 176.300 -0.327 0.000 1.086 148 R CA -0.901 55.066 56.100 -0.221 0.000 0.978 148 R CB 1.985 32.112 30.300 -0.288 0.000 1.215 148 R HN 0.605 nan 8.270 nan 0.000 0.480 149 L N 0.829 121.701 121.223 -0.584 0.000 2.493 149 L HA 0.568 4.908 4.340 0.000 0.000 0.265 149 L C -1.963 174.521 176.870 -0.643 0.000 0.954 149 L CA -0.278 54.294 54.840 -0.447 0.000 0.844 149 L CB 1.714 43.660 42.059 -0.189 0.000 1.302 149 L HN 0.445 nan 8.230 nan 0.000 0.405 150 F N 2.527 122.508 119.950 0.053 0.000 2.551 150 F HA 0.559 5.086 4.527 0.000 0.000 0.316 150 F C -0.121 175.739 175.800 0.100 0.000 1.089 150 F CA -0.565 57.466 58.000 0.053 0.000 0.915 150 F CB 2.058 41.063 39.000 0.008 0.000 1.186 150 F HN 0.518 nan 8.300 nan 0.000 0.456 151 E N 1.978 122.382 120.200 0.342 0.000 2.145 151 E HA 0.406 4.756 4.350 0.000 0.000 0.270 151 E C -0.821 175.888 176.600 0.182 0.000 0.906 151 E CA -0.542 56.019 56.400 0.270 0.000 0.761 151 E CB 1.393 31.336 29.700 0.405 0.000 1.116 151 E HN 0.743 nan 8.360 nan 0.000 0.408 152 T N 1.294 115.927 114.554 0.131 0.000 2.902 152 T HA 0.422 4.772 4.350 0.000 0.000 0.280 152 T C -0.277 174.475 174.700 0.088 0.000 0.992 152 T CA -0.824 61.330 62.100 0.090 0.000 1.015 152 T CB 1.516 70.424 68.868 0.067 0.000 1.044 152 T HN 0.515 nan 8.240 nan 0.000 0.520 153 D N 0.032 120.478 120.400 0.076 0.000 2.819 153 D HA 0.392 5.032 4.640 0.000 0.000 0.232 153 D C -2.896 173.452 176.300 0.081 0.000 1.160 153 D CA -2.452 51.593 54.000 0.074 0.000 0.858 153 D CB 1.707 42.544 40.800 0.062 0.000 1.610 153 D HN 0.185 nan 8.370 nan 0.000 0.481 154 P HA 0.066 nan 4.420 nan 0.000 0.207 154 P C -0.842 176.502 177.300 0.073 0.000 1.333 154 P CA 0.841 64.006 63.100 0.109 0.000 0.881 154 P CB -0.636 31.127 31.700 0.104 0.000 1.634 155 S N -0.675 115.066 115.700 0.069 0.000 4.541 155 S HA 0.365 4.835 4.470 0.000 0.000 0.054 155 S C 0.018 174.647 174.600 0.047 0.000 0.861 155 S CA -0.317 57.916 58.200 0.054 0.000 0.871 155 S CB -1.593 61.633 63.200 0.043 0.000 0.607 155 S HN 0.633 nan 8.310 nan 0.000 0.783 156 G N 0.299 109.127 108.800 0.046 0.000 2.731 156 G HA2 0.450 4.410 3.960 0.000 0.000 0.686 156 G HA3 0.450 4.410 3.960 0.000 0.000 0.686 156 G C -0.131 174.785 174.900 0.027 0.000 1.395 156 G CA -0.210 44.907 45.100 0.030 0.000 0.870 156 G HN 2.435 nan 8.290 nan 0.000 0.591 157 A N 0.820 123.648 122.820 0.012 0.000 2.601 157 A HA 0.545 4.865 4.320 0.000 0.000 0.292 157 A C 0.105 177.686 177.584 -0.004 0.000 1.284 157 A CA 0.068 52.117 52.037 0.019 0.000 0.893 157 A CB -0.054 18.975 19.000 0.049 0.000 1.440 157 A HN 1.537 nan 8.150 nan 0.000 0.510 158 L N 2.637 123.850 121.223 -0.017 0.000 2.855 158 L HA 0.223 4.563 4.340 0.000 0.000 0.245 158 L C 0.049 176.908 176.870 -0.017 0.000 1.276 158 L CA 0.411 55.233 54.840 -0.030 0.000 1.118 158 L CB -0.582 41.459 42.059 -0.029 0.000 1.444 158 L HN 0.695 nan 8.230 nan 0.000 0.440 159 I N -1.989 118.575 120.570 -0.011 0.000 2.347 159 I HA 0.278 4.449 4.170 0.000 0.000 0.283 159 I C 0.078 176.100 176.117 -0.158 0.000 1.058 159 I CA -0.389 60.809 61.300 -0.169 0.000 1.202 159 I CB 0.814 38.649 38.000 -0.275 0.000 1.386 159 I HN 0.119 nan 8.210 nan 0.000 0.475 160 E N 6.354 126.490 120.200 -0.106 0.000 1.963 160 E HA 0.257 4.607 4.350 0.000 0.000 0.274 160 E C -1.224 175.218 176.600 -0.263 0.000 1.061 160 E CA -0.550 55.778 56.400 -0.121 0.000 0.847 160 E CB 0.562 30.279 29.700 0.028 0.000 1.083 160 E HN 0.563 nan 8.360 nan 0.000 0.402 161 Y N 2.627 122.841 120.300 -0.143 0.000 2.307 161 Y HA 0.105 4.655 4.550 0.000 0.000 0.324 161 Y C 1.364 177.143 175.900 -0.201 0.000 1.238 161 Y CA -0.504 57.505 58.100 -0.151 0.000 1.280 161 Y CB 0.989 39.362 38.460 -0.145 0.000 1.248 161 Y HN 0.396 nan 8.280 nan 0.000 0.508 162 K N 1.242 121.629 120.400 -0.020 0.000 2.305 162 K HA 0.391 4.711 4.320 0.000 0.000 0.199 162 K C -0.864 175.503 176.600 -0.389 0.000 1.047 162 K CA 0.589 56.789 56.287 -0.144 0.000 0.976 162 K CB 0.428 32.890 32.500 -0.063 0.000 0.765 162 K HN 0.656 nan 8.250 nan 0.000 0.474 163 A N -1.202 121.381 122.820 -0.396 0.000 2.590 163 A HA 0.493 4.813 4.320 0.000 0.000 0.309 163 A C -0.651 176.684 177.584 -0.415 0.000 1.039 163 A CA -0.498 51.286 52.037 -0.421 0.000 0.824 163 A CB 0.799 19.410 19.000 -0.648 0.000 1.247 163 A HN -0.015 nan 8.150 nan 0.000 0.394 164 T N -0.427 113.890 114.554 -0.395 0.000 2.653 164 T HA 0.948 5.298 4.350 0.000 0.000 0.306 164 T C -1.169 173.342 174.700 -0.315 0.000 1.426 164 T CA 0.579 62.373 62.100 -0.511 0.000 1.008 164 T CB 1.361 69.541 68.868 -1.147 0.000 1.692 164 T HN 2.544 nan 8.240 nan 0.000 0.483 165 A N 0.573 123.222 122.820 -0.286 0.000 2.602 165 A HA 0.925 5.245 4.320 0.000 0.000 0.290 165 A C -1.537 175.974 177.584 -0.122 0.000 1.114 165 A CA -0.680 51.261 52.037 -0.161 0.000 0.683 165 A CB 1.088 20.014 19.000 -0.122 0.000 1.281 165 A HN 1.260 nan 8.150 nan 0.000 0.416 166 I N -2.914 117.613 120.570 -0.071 0.000 3.102 166 I HA 0.911 5.081 4.170 0.000 0.000 0.310 166 I C 0.292 176.392 176.117 -0.027 0.000 1.246 166 I CA -0.325 60.950 61.300 -0.040 0.000 0.979 166 I CB 1.833 39.823 38.000 -0.016 0.000 1.267 166 I HN 2.156 nan 8.210 nan 0.000 0.451 167 G N 1.907 110.699 108.800 -0.014 0.000 2.443 167 G HA2 -0.215 3.745 3.960 0.000 0.000 0.209 167 G HA3 -0.215 3.745 3.960 0.000 0.000 0.209 167 G C 0.279 175.173 174.900 -0.009 0.000 1.176 167 G CA 0.391 45.486 45.100 -0.008 0.000 1.074 167 G HN 1.065 nan 8.290 nan 0.000 0.577 168 S N 0.003 115.697 115.700 -0.009 0.000 2.482 168 S HA 0.067 4.537 4.470 0.000 0.000 0.226 168 S C 2.076 176.668 174.600 -0.013 0.000 1.048 168 S CA 2.667 60.862 58.200 -0.009 0.000 1.158 168 S CB -1.108 62.087 63.200 -0.009 0.000 1.130 168 S HN 2.154 nan 8.310 nan 0.000 0.413 169 G N 1.378 110.167 108.800 -0.018 0.000 3.455 169 G HA2 0.214 4.174 3.960 0.000 0.000 0.250 169 G HA3 0.214 4.174 3.960 0.000 0.000 0.250 169 G C 0.885 175.768 174.900 -0.029 0.000 1.071 169 G CA -0.435 44.653 45.100 -0.021 0.000 1.812 169 G HN 0.408 nan 8.290 nan 0.000 0.643 170 R N 0.799 121.282 120.500 -0.029 0.000 2.109 170 R HA -0.098 4.242 4.340 0.000 0.000 0.227 170 R C -0.317 175.958 176.300 -0.041 0.000 1.132 170 R CA 1.675 57.751 56.100 -0.040 0.000 0.907 170 R CB -1.041 29.239 30.300 -0.034 0.000 0.825 170 R HN 0.251 nan 8.270 nan 0.000 0.432 171 P HA -0.105 nan 4.420 nan 0.000 0.218 171 P C 1.473 178.757 177.300 -0.028 0.000 1.146 171 P CA 0.932 64.015 63.100 -0.028 0.000 0.813 171 P CB -0.037 31.652 31.700 -0.019 0.000 0.778 172 V N -0.012 119.887 119.914 -0.026 0.000 2.233 172 V HA -0.219 3.901 4.120 0.000 0.000 0.247 172 V C 2.460 178.537 176.094 -0.028 0.000 1.050 172 V CA 2.549 64.835 62.300 -0.023 0.000 1.010 172 V CB -1.252 30.558 31.823 -0.021 0.000 0.637 172 V HN 0.104 nan 8.190 nan 0.000 0.444 173 V N -3.583 116.308 119.914 -0.037 0.000 3.263 173 V HA 0.135 4.255 4.120 0.000 0.000 0.248 173 V C 1.970 178.026 176.094 -0.064 0.000 1.145 173 V CA 1.110 63.384 62.300 -0.044 0.000 1.107 173 V CB -0.177 31.619 31.823 -0.046 0.000 0.797 173 V HN 0.429 nan 8.190 nan 0.000 0.467 174 M N 0.570 120.125 119.600 -0.076 0.000 2.706 174 M HA 0.001 4.481 4.480 0.000 0.000 0.251 174 M C 1.393 177.650 176.300 -0.073 0.000 1.070 174 M CA 1.542 56.779 55.300 -0.105 0.000 1.073 174 M CB -0.098 32.437 32.600 -0.108 0.000 1.449 174 M HN 0.559 nan 8.290 nan 0.000 0.531 175 E N -1.673 118.498 120.200 -0.048 0.000 2.639 175 E HA -0.009 4.341 4.350 0.000 0.000 0.225 175 E C 1.221 177.810 176.600 -0.018 0.000 0.921 175 E CA -0.066 56.317 56.400 -0.028 0.000 1.184 175 E CB 0.270 29.959 29.700 -0.020 0.000 1.160 175 E HN 0.319 nan 8.360 nan 0.000 0.547 176 L N 0.909 122.119 121.223 -0.021 0.000 2.049 176 L HA -0.015 4.325 4.340 0.000 0.000 0.203 176 L C 1.767 178.636 176.870 -0.001 0.000 1.074 176 L CA 1.641 56.475 54.840 -0.010 0.000 0.749 176 L CB -0.399 41.652 42.059 -0.013 0.000 0.907 176 L HN 0.029 nan 8.230 nan 0.000 0.439 177 L N 0.448 121.663 121.223 -0.013 0.000 2.263 177 L HA -0.200 4.140 4.340 0.000 0.000 0.216 177 L C 2.486 179.366 176.870 0.016 0.000 1.111 177 L CA 1.652 56.492 54.840 -0.000 0.000 0.773 177 L CB -1.137 40.883 42.059 -0.066 0.000 0.906 177 L HN 0.457 nan 8.230 nan 0.000 0.439 178 E N -0.210 119.989 120.200 -0.002 0.000 2.333 178 E HA -0.224 4.126 4.350 0.000 0.000 0.200 178 E C 1.658 178.279 176.600 0.035 0.000 1.010 178 E CA 1.444 57.850 56.400 0.010 0.000 0.841 178 E CB 0.157 29.858 29.700 0.002 0.000 0.757 178 E HN 0.539 nan 8.360 nan 0.000 0.508 179 K N -0.805 119.620 120.400 0.043 0.000 2.446 179 K HA 0.052 4.372 4.320 0.000 0.000 0.238 179 K C 1.645 178.281 176.600 0.060 0.000 1.193 179 K CA 0.326 56.640 56.287 0.044 0.000 0.782 179 K CB -0.284 32.231 32.500 0.026 0.000 1.506 179 K HN -0.026 nan 8.250 nan 0.000 0.417 180 E N 1.932 122.163 120.200 0.052 0.000 2.472 180 E HA -0.152 4.198 4.350 0.000 0.000 0.200 180 E C 0.160 176.792 176.600 0.053 0.000 1.046 180 E CA 0.431 56.854 56.400 0.039 0.000 0.871 180 E CB -0.743 28.971 29.700 0.022 0.000 0.806 180 E HN 0.306 nan 8.360 nan 0.000 0.533 181 Y N 2.106 122.398 120.300 -0.012 0.000 2.550 181 Y HA 0.170 4.720 4.550 0.000 0.000 0.343 181 Y C 0.138 176.033 175.900 -0.007 0.000 1.245 181 Y CA 0.210 58.303 58.100 -0.012 0.000 1.462 181 Y CB 0.538 38.990 38.460 -0.013 0.000 1.340 181 Y HN -0.167 nan 8.280 nan 0.000 0.604 182 R N 3.376 123.337 120.500 -0.899 0.000 2.604 182 R HA 0.180 4.520 4.340 0.000 0.000 0.281 182 R C -0.999 174.886 176.300 -0.691 0.000 1.020 182 R CA -0.851 54.928 56.100 -0.535 0.000 0.899 182 R CB 1.225 31.345 30.300 -0.301 0.000 1.205 182 R HN 0.616 nan 8.270 nan 0.000 0.450 183 D N 1.462 121.717 120.400 -0.242 0.000 2.488 183 D HA -0.078 4.562 4.640 0.000 0.000 0.260 183 D C 0.228 176.458 176.300 -0.117 0.000 1.273 183 D CA 1.155 55.099 54.000 -0.092 0.000 0.912 183 D CB 0.230 41.046 40.800 0.028 0.000 0.982 183 D HN 0.528 nan 8.370 nan 0.000 0.492 184 D N -0.502 119.775 120.400 -0.205 0.000 2.526 184 D HA -0.061 4.579 4.640 0.000 0.000 0.293 184 D C 0.764 176.976 176.300 -0.148 0.000 1.081 184 D CA -0.340 53.578 54.000 -0.137 0.000 0.924 184 D CB 0.206 40.937 40.800 -0.115 0.000 1.498 184 D HN 0.145 nan 8.370 nan 0.000 0.497 185 I N 1.888 122.314 120.570 -0.239 0.000 3.153 185 I HA 0.084 4.254 4.170 0.000 0.000 0.330 185 I C 0.644 176.707 176.117 -0.090 0.000 1.198 185 I CA 0.388 61.580 61.300 -0.181 0.000 1.475 185 I CB -0.169 37.680 38.000 -0.252 0.000 1.295 185 I HN 0.160 nan 8.210 nan 0.000 0.540 186 T N 3.479 117.999 114.554 -0.057 0.000 2.867 186 T HA 0.459 4.809 4.350 0.000 0.000 0.286 186 T C 1.098 175.789 174.700 -0.015 0.000 1.022 186 T CA -0.532 61.550 62.100 -0.031 0.000 0.933 186 T CB 0.662 69.513 68.868 -0.029 0.000 1.280 186 T HN 0.670 nan 8.240 nan 0.000 0.566 187 L N 0.017 121.233 121.223 -0.011 0.000 1.973 187 L HA -0.031 4.309 4.340 0.000 0.000 0.208 187 L C 2.457 179.320 176.870 -0.013 0.000 1.073 187 L CA 1.643 56.478 54.840 -0.009 0.000 0.746 187 L CB -0.513 41.538 42.059 -0.013 0.000 0.891 187 L HN 0.712 nan 8.230 nan 0.000 0.433 188 D N -0.636 119.753 120.400 -0.017 0.000 2.378 188 D HA -0.155 4.485 4.640 0.000 0.000 0.227 188 D C 1.762 178.051 176.300 -0.018 0.000 1.012 188 D CA 0.673 54.662 54.000 -0.018 0.000 0.905 188 D CB 0.338 41.127 40.800 -0.019 0.000 0.895 188 D HN 0.448 nan 8.370 nan 0.000 0.532 189 E N 0.058 120.247 120.200 -0.020 0.000 2.166 189 E HA -0.006 4.344 4.350 0.000 0.000 0.192 189 E C 2.057 178.648 176.600 -0.014 0.000 0.967 189 E CA 0.337 56.723 56.400 -0.024 0.000 0.840 189 E CB 0.134 29.811 29.700 -0.039 0.000 0.795 189 E HN 0.146 nan 8.360 nan 0.000 0.470 190 G N 1.337 110.135 108.800 -0.003 0.000 2.598 190 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 190 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 190 G C 1.374 176.278 174.900 0.007 0.000 1.131 190 G CA 0.428 45.540 45.100 0.021 0.000 0.785 190 G HN 0.247 nan 8.290 nan 0.000 0.539 191 L N 0.937 122.157 121.223 -0.005 0.000 2.013 191 L HA -0.283 4.057 4.340 0.000 0.000 0.239 191 L C 2.658 179.522 176.870 -0.010 0.000 1.100 191 L CA 2.825 57.658 54.840 -0.012 0.000 0.826 191 L CB -0.646 41.404 42.059 -0.016 0.000 0.921 191 L HN 0.394 nan 8.230 nan 0.000 0.445 192 E N -0.859 119.335 120.200 -0.009 0.000 2.204 192 E HA -0.209 4.141 4.350 0.000 0.000 0.194 192 E C 2.118 178.716 176.600 -0.003 0.000 0.989 192 E CA 0.944 57.339 56.400 -0.008 0.000 0.824 192 E CB -0.221 29.474 29.700 -0.009 0.000 0.756 192 E HN 0.331 nan 8.360 nan 0.000 0.477 193 L N 1.385 122.611 121.223 0.005 0.000 1.965 193 L HA -0.325 4.015 4.340 0.000 0.000 0.226 193 L C 2.448 179.322 176.870 0.006 0.000 1.083 193 L CA 2.411 57.262 54.840 0.018 0.000 0.790 193 L CB -1.251 40.837 42.059 0.048 0.000 0.898 193 L HN 0.132 nan 8.230 nan 0.000 0.439 194 A N -0.773 122.047 122.820 -0.000 0.000 1.877 194 A HA -0.193 4.127 4.320 0.000 0.000 0.216 194 A C 2.265 179.839 177.584 -0.018 0.000 1.186 194 A CA 2.039 54.068 52.037 -0.015 0.000 0.620 194 A CB -0.872 18.115 19.000 -0.021 0.000 0.822 194 A HN 0.464 nan 8.150 nan 0.000 0.443 195 I N -0.694 119.866 120.570 -0.016 0.000 2.068 195 I HA -0.312 3.858 4.170 0.000 0.000 0.238 195 I C 2.638 178.746 176.117 -0.015 0.000 1.046 195 I CA 1.981 63.270 61.300 -0.017 0.000 1.306 195 I CB -1.367 36.623 38.000 -0.016 0.000 1.023 195 I HN 0.248 nan 8.210 nan 0.000 0.399 196 T N 0.856 115.403 114.554 -0.011 0.000 2.570 196 T HA -0.285 4.065 4.350 0.000 0.000 0.266 196 T C 2.053 176.746 174.700 -0.011 0.000 1.071 196 T CA 2.110 64.204 62.100 -0.010 0.000 1.172 196 T CB -0.576 68.288 68.868 -0.006 0.000 0.864 196 T HN 0.534 nan 8.240 nan 0.000 0.421 197 A N 1.312 124.125 122.820 -0.012 0.000 1.859 197 A HA -0.157 4.163 4.320 0.000 0.000 0.218 197 A C 2.334 179.906 177.584 -0.020 0.000 1.209 197 A CA 2.204 54.231 52.037 -0.016 0.000 0.639 197 A CB -1.311 17.677 19.000 -0.021 0.000 0.835 197 A HN 0.543 nan 8.150 nan 0.000 0.450 198 L N -0.507 120.702 121.223 -0.023 0.000 2.103 198 L HA -0.255 4.085 4.340 0.000 0.000 0.215 198 L C 2.553 179.411 176.870 -0.020 0.000 1.080 198 L CA 2.463 57.289 54.840 -0.025 0.000 0.764 198 L CB -0.577 41.467 42.059 -0.026 0.000 0.890 198 L HN 0.517 nan 8.230 nan 0.000 0.435 199 T N -0.690 113.853 114.554 -0.017 0.000 2.720 199 T HA -0.288 4.062 4.350 0.000 0.000 0.268 199 T C 1.803 176.495 174.700 -0.014 0.000 1.037 199 T CA 1.754 63.845 62.100 -0.015 0.000 1.144 199 T CB -0.236 68.624 68.868 -0.013 0.000 0.864 199 T HN 0.350 nan 8.240 nan 0.000 0.444 200 K N 1.035 121.427 120.400 -0.014 0.000 2.089 200 K HA -0.169 4.151 4.320 0.000 0.000 0.210 200 K C 2.376 178.968 176.600 -0.014 0.000 1.048 200 K CA 1.542 57.821 56.287 -0.013 0.000 0.926 200 K CB -0.300 32.192 32.500 -0.014 0.000 0.714 200 K HN 0.345 nan 8.250 nan 0.000 0.448 201 A N 0.668 123.479 122.820 -0.016 0.000 1.970 201 A HA -0.061 4.259 4.320 0.000 0.000 0.216 201 A C 1.016 178.592 177.584 -0.014 0.000 1.170 201 A CA 0.811 52.838 52.037 -0.016 0.000 0.645 201 A CB -0.088 18.900 19.000 -0.020 0.000 0.816 201 A HN 0.349 nan 8.150 nan 0.000 0.447 202 N N 0.922 119.614 118.700 -0.014 0.000 2.707 202 N HA 0.200 4.940 4.740 0.000 0.000 0.235 202 N C -1.191 174.313 175.510 -0.011 0.000 1.028 202 N CA -0.321 52.722 53.050 -0.012 0.000 0.906 202 N CB 0.463 38.942 38.487 -0.013 0.000 1.131 202 N HN 0.201 nan 8.380 nan 0.000 0.509 203 E N 2.132 122.326 120.200 -0.009 0.000 2.383 203 E HA 0.052 4.402 4.350 0.000 0.000 0.257 203 E C -1.032 175.563 176.600 -0.008 0.000 1.079 203 E CA 0.609 57.004 56.400 -0.008 0.000 0.934 203 E CB -0.030 29.665 29.700 -0.007 0.000 0.978 203 E HN 0.403 nan 8.360 nan 0.000 0.462 204 D N 2.856 123.251 120.400 -0.008 0.000 4.370 204 D HA -0.133 4.507 4.640 0.000 0.000 0.238 204 D C -1.234 175.061 176.300 -0.009 0.000 1.104 204 D CA 0.648 54.643 54.000 -0.008 0.000 1.101 204 D CB -1.216 39.580 40.800 -0.007 0.000 0.749 204 D HN 0.375 nan 8.370 nan 0.000 0.351 205 I N 0.172 120.736 120.570 -0.010 0.000 2.418 205 I HA 0.299 4.469 4.170 0.000 0.000 0.287 205 I C 0.859 176.969 176.117 -0.011 0.000 1.008 205 I CA -1.058 60.235 61.300 -0.011 0.000 1.104 205 I CB 1.712 39.704 38.000 -0.013 0.000 1.264 205 I HN -0.121 nan 8.210 nan 0.000 0.438 206 K N 5.659 126.053 120.400 -0.010 0.000 2.518 206 K HA 0.099 4.419 4.320 0.000 0.000 0.276 206 K C -2.092 174.501 176.600 -0.012 0.000 0.974 206 K CA -0.998 55.283 56.287 -0.010 0.000 0.986 206 K CB 0.328 32.823 32.500 -0.009 0.000 0.901 206 K HN 0.323 nan 8.250 nan 0.000 0.497 207 P HA 0.089 nan 4.420 nan 0.000 0.214 207 P C -1.135 176.157 177.300 -0.013 0.000 1.826 207 P CA 0.052 63.145 63.100 -0.013 0.000 0.977 207 P CB 0.168 31.861 31.700 -0.011 0.000 1.930 208 E N -2.315 117.877 120.200 -0.014 0.000 1.569 208 E HA -0.052 4.298 4.350 0.000 0.000 0.189 208 E C 0.788 177.379 176.600 -0.015 0.000 0.816 208 E CA -0.027 56.365 56.400 -0.014 0.000 1.107 208 E CB -1.940 27.754 29.700 -0.010 0.000 3.673 208 E HN -0.113 nan 8.360 nan 0.000 0.629 209 N N 1.111 119.802 118.700 -0.015 0.000 2.571 209 N HA 0.067 4.807 4.740 0.000 0.000 0.189 209 N C -0.224 175.273 175.510 -0.021 0.000 1.154 209 N CA 0.873 53.913 53.050 -0.016 0.000 0.907 209 N CB 0.561 39.040 38.487 -0.014 0.000 0.977 209 N HN 0.335 nan 8.380 nan 0.000 0.449 210 V N -3.273 116.626 119.914 -0.024 0.000 2.962 210 V HA 0.603 4.723 4.120 0.000 0.000 0.313 210 V C -0.781 175.293 176.094 -0.032 0.000 1.099 210 V CA -1.202 61.080 62.300 -0.029 0.000 0.971 210 V CB 2.225 34.031 31.823 -0.027 0.000 1.028 210 V HN -0.255 nan 8.190 nan 0.000 0.430 211 D N 0.978 121.354 120.400 -0.039 0.000 2.498 211 D HA 0.741 5.381 4.640 0.000 0.000 0.247 211 D C -1.070 175.204 176.300 -0.043 0.000 1.070 211 D CA -0.146 53.830 54.000 -0.041 0.000 0.842 211 D CB 2.237 43.007 40.800 -0.050 0.000 1.361 211 D HN 0.668 nan 8.370 nan 0.000 0.484 212 V N 2.178 122.063 119.914 -0.048 0.000 2.444 212 V HA 0.519 4.639 4.120 0.000 0.000 0.294 212 V C -0.566 175.470 176.094 -0.096 0.000 1.022 212 V CA -0.821 61.442 62.300 -0.063 0.000 0.850 212 V CB 1.301 33.086 31.823 -0.063 0.000 0.992 212 V HN 0.703 nan 8.190 nan 0.000 0.426 213 C N 6.293 125.530 119.300 -0.105 0.000 2.397 213 C HA 0.740 5.200 4.460 0.000 0.000 0.325 213 C C -0.433 174.425 174.990 -0.221 0.000 1.201 213 C CA -0.602 58.291 59.018 -0.209 0.000 1.377 213 C CB 0.555 28.285 27.740 -0.017 0.000 2.038 213 C HN 0.722 nan 8.230 nan 0.000 0.457 214 I N 3.802 124.159 120.570 -0.354 0.000 2.382 214 I HA 0.439 4.609 4.170 0.000 0.000 0.286 214 I C -0.076 175.922 176.117 -0.197 0.000 1.002 214 I CA -0.277 60.895 61.300 -0.212 0.000 1.135 214 I CB 0.843 38.745 38.000 -0.163 0.000 1.288 214 I HN 0.533 nan 8.210 nan 0.000 0.448 215 I N 6.154 126.690 120.570 -0.056 0.000 2.412 215 I HA 0.175 4.345 4.170 0.000 0.000 0.279 215 I C 0.230 176.358 176.117 0.020 0.000 1.063 215 I CA -0.508 60.808 61.300 0.027 0.000 1.193 215 I CB 0.825 38.900 38.000 0.125 0.000 1.370 215 I HN 0.610 nan 8.210 nan 0.000 0.479 216 T N 1.793 116.350 114.554 0.006 0.000 2.834 216 T HA 0.042 4.392 4.350 0.000 0.000 0.298 216 T C 1.081 175.799 174.700 0.031 0.000 0.966 216 T CA -0.505 61.601 62.100 0.010 0.000 1.141 216 T CB 2.018 70.886 68.868 0.000 0.000 0.905 216 T HN 0.306 nan 8.240 nan 0.000 0.535 217 V N 2.509 122.441 119.914 0.030 0.000 3.026 217 V HA -0.060 4.060 4.120 0.000 0.000 0.265 217 V C 1.508 177.622 176.094 0.033 0.000 1.121 217 V CA 1.123 63.446 62.300 0.038 0.000 1.142 217 V CB -0.840 31.002 31.823 0.031 0.000 0.730 217 V HN 0.777 nan 8.190 nan 0.000 0.503 218 K N 2.044 122.458 120.400 0.024 0.000 3.077 218 K HA 0.069 4.389 4.320 0.000 0.000 0.269 218 K C 0.305 176.919 176.600 0.023 0.000 0.973 218 K CA 0.941 57.239 56.287 0.019 0.000 1.162 218 K CB -0.712 31.794 32.500 0.010 0.000 1.079 218 K HN 0.920 nan 8.250 nan 0.000 0.456 219 D N -4.018 116.401 120.400 0.033 0.000 4.383 219 D HA -0.041 4.599 4.640 0.000 0.000 0.154 219 D C 0.157 176.489 176.300 0.054 0.000 0.416 219 D CA 0.275 54.297 54.000 0.038 0.000 0.604 219 D CB -1.113 39.708 40.800 0.035 0.000 1.641 219 D HN 0.013 nan 8.370 nan 0.000 0.062 220 A N -0.022 122.838 122.820 0.066 0.000 2.783 220 A HA -0.210 4.110 4.320 0.000 0.000 0.292 220 A C 0.387 178.048 177.584 0.128 0.000 1.495 220 A CA 1.758 53.855 52.037 0.100 0.000 0.787 220 A CB -1.526 17.527 19.000 0.090 0.000 1.017 220 A HN 0.684 nan 8.150 nan 0.000 0.516 221 Q N -0.954 118.915 119.800 0.115 0.000 2.413 221 Q HA 0.729 5.069 4.340 0.000 0.000 0.276 221 Q C -1.187 174.915 176.000 0.170 0.000 1.099 221 Q CA -0.735 55.154 55.803 0.142 0.000 0.814 221 Q CB 1.685 30.482 28.738 0.099 0.000 1.379 221 Q HN 0.899 nan 8.270 nan 0.000 0.436 222 F N 2.620 122.591 119.950 0.035 0.000 2.450 222 F HA 0.680 5.207 4.527 0.000 0.000 0.332 222 F C -0.957 174.854 175.800 0.018 0.000 1.093 222 F CA -0.352 57.662 58.000 0.024 0.000 1.003 222 F CB 1.385 40.400 39.000 0.026 0.000 1.151 222 F HN 0.522 nan 8.300 nan 0.000 0.474 223 K N 3.583 123.508 120.400 -0.793 0.000 2.495 223 K HA 0.522 4.842 4.320 0.000 0.000 0.268 223 K C -1.733 174.472 176.600 -0.658 0.000 1.008 223 K CA -0.777 55.199 56.287 -0.520 0.000 0.882 223 K CB 1.602 33.962 32.500 -0.233 0.000 1.443 223 K HN 0.480 nan 8.250 nan 0.000 0.447 224 K N 1.495 121.705 120.400 -0.318 0.000 2.208 224 K HA 0.507 4.827 4.320 0.000 0.000 0.247 224 K C -0.621 175.899 176.600 -0.133 0.000 0.953 224 K CA -0.564 55.596 56.287 -0.211 0.000 0.837 224 K CB 1.476 33.925 32.500 -0.086 0.000 1.131 224 K HN 0.611 nan 8.250 nan 0.000 0.431 225 I N 4.702 125.209 120.570 -0.105 0.000 2.362 225 I HA 0.229 4.399 4.170 0.000 0.000 0.289 225 I C -1.914 174.175 176.117 -0.047 0.000 0.994 225 I CA -2.118 59.139 61.300 -0.071 0.000 1.158 225 I CB 2.193 40.152 38.000 -0.069 0.000 1.315 225 I HN 0.269 nan 8.210 nan 0.000 0.451 226 P HA 0.114 nan 4.420 nan 0.000 0.274 226 P C -0.385 176.902 177.300 -0.022 0.000 1.237 226 P CA -0.268 62.818 63.100 -0.024 0.000 0.793 226 P CB 0.855 32.544 31.700 -0.020 0.000 0.977 227 V N 2.565 122.470 119.914 -0.016 0.000 2.763 227 V HA -0.031 4.089 4.120 0.000 0.000 0.306 227 V C 1.377 177.463 176.094 -0.014 0.000 1.059 227 V CA 0.783 63.074 62.300 -0.015 0.000 1.138 227 V CB -0.317 31.499 31.823 -0.011 0.000 0.940 227 V HN 0.792 nan 8.190 nan 0.000 0.489 228 E N 1.212 121.403 120.200 -0.014 0.000 4.380 228 E HA -0.190 4.160 4.350 0.000 0.000 0.319 228 E C 1.463 178.053 176.600 -0.015 0.000 0.642 228 E CA 1.326 57.718 56.400 -0.013 0.000 1.849 228 E CB -0.938 28.756 29.700 -0.011 0.000 1.830 228 E HN 0.893 nan 8.360 nan 0.000 0.473 229 E N 0.760 120.949 120.200 -0.018 0.000 2.107 229 E HA 0.021 4.371 4.350 0.000 0.000 0.191 229 E C 2.354 178.941 176.600 -0.022 0.000 0.982 229 E CA 0.829 57.217 56.400 -0.021 0.000 0.809 229 E CB -0.157 29.528 29.700 -0.026 0.000 0.756 229 E HN 0.481 nan 8.360 nan 0.000 0.459 230 I N 1.245 121.801 120.570 -0.022 0.000 2.127 230 I HA -0.312 3.858 4.170 0.000 0.000 0.241 230 I C 2.696 178.802 176.117 -0.018 0.000 1.075 230 I CA 1.444 62.731 61.300 -0.022 0.000 1.334 230 I CB -0.290 37.697 38.000 -0.021 0.000 1.040 230 I HN 0.062 nan 8.210 nan 0.000 0.405 231 K N 1.592 121.983 120.400 -0.016 0.000 2.001 231 K HA -0.147 4.173 4.320 0.000 0.000 0.208 231 K C 1.652 178.244 176.600 -0.013 0.000 1.048 231 K CA 1.321 57.600 56.287 -0.014 0.000 0.932 231 K CB 0.004 32.497 32.500 -0.012 0.000 0.715 231 K HN 0.135 nan 8.250 nan 0.000 0.437 232 K N 0.761 121.153 120.400 -0.013 0.000 2.699 232 K HA -0.022 4.298 4.320 0.000 0.000 0.205 232 K C 0.840 177.432 176.600 -0.014 0.000 1.008 232 K CA 0.307 56.587 56.287 -0.013 0.000 1.100 232 K CB 0.111 32.603 32.500 -0.013 0.000 0.878 232 K HN 0.231 nan 8.250 nan 0.000 0.496 233 L N -1.200 120.014 121.223 -0.014 0.000 3.227 233 L HA 0.183 4.523 4.340 0.000 0.000 0.287 233 L C 1.284 178.146 176.870 -0.014 0.000 1.161 233 L CA -0.049 54.783 54.840 -0.015 0.000 1.048 233 L CB 0.356 42.405 42.059 -0.017 0.000 1.541 233 L HN 0.123 nan 8.230 nan 0.000 0.590 234 I N 0.735 121.297 120.570 -0.014 0.000 3.550 234 I HA -0.069 4.101 4.170 0.000 0.000 0.295 234 I C 1.533 177.643 176.117 -0.011 0.000 1.291 234 I CA 0.539 61.831 61.300 -0.013 0.000 1.298 234 I CB 0.195 38.187 38.000 -0.013 0.000 1.026 234 I HN 0.288 nan 8.210 nan 0.000 0.491 235 E N 1.088 121.282 120.200 -0.011 0.000 2.216 235 E HA -0.019 4.331 4.350 0.000 0.000 0.192 235 E C 0.606 177.200 176.600 -0.009 0.000 0.973 235 E CA 0.295 56.689 56.400 -0.010 0.000 0.851 235 E CB -0.129 29.565 29.700 -0.009 0.000 0.804 235 E HN 0.425 nan 8.360 nan 0.000 0.477 236 K N 1.785 122.179 120.400 -0.010 0.000 2.360 236 K HA 0.118 4.438 4.320 0.000 0.000 0.225 236 K C 0.430 177.024 176.600 -0.009 0.000 1.246 236 K CA -0.012 56.270 56.287 -0.009 0.000 1.198 236 K CB 0.322 32.816 32.500 -0.010 0.000 1.348 236 K HN -0.101 nan 8.250 nan 0.000 0.232 237 V N 0.192 120.101 119.914 -0.008 0.000 3.079 237 V HA -0.095 4.025 4.120 0.000 0.000 0.232 237 V C 0.879 176.969 176.094 -0.008 0.000 1.594 237 V CA 0.206 62.501 62.300 -0.008 0.000 1.153 237 V CB 0.380 32.197 31.823 -0.009 0.000 1.049 237 V HN 0.227 nan 8.190 nan 0.000 0.448 238 K N 1.956 122.351 120.400 -0.007 0.000 2.439 238 K HA -0.005 4.315 4.320 0.000 0.000 0.197 238 K C 1.396 177.993 176.600 -0.006 0.000 1.041 238 K CA 0.700 56.983 56.287 -0.007 0.000 0.970 238 K CB -0.213 32.283 32.500 -0.006 0.000 0.773 238 K HN 0.662 nan 8.250 nan 0.000 0.479 239 K N -0.174 120.222 120.400 -0.006 0.000 2.469 239 K HA 0.172 4.492 4.320 0.000 0.000 0.201 239 K C 0.437 177.033 176.600 -0.006 0.000 1.028 239 K CA 0.113 56.396 56.287 -0.006 0.000 1.170 239 K CB 0.453 32.950 32.500 -0.006 0.000 0.874 239 K HN -0.198 nan 8.250 nan 0.000 0.507 240 K N 0.489 120.885 120.400 -0.006 0.000 2.450 240 K HA 0.206 4.526 4.320 0.000 0.000 0.206 240 K C 0.390 176.986 176.600 -0.006 0.000 1.148 240 K CA 0.069 56.353 56.287 -0.006 0.000 1.014 240 K CB 0.642 33.139 32.500 -0.006 0.000 0.966 240 K HN 0.145 nan 8.250 nan 0.000 0.566 241 L N 2.977 124.197 121.223 -0.006 0.000 2.865 241 L HA 0.194 4.534 4.340 0.000 0.000 0.233 241 L C -1.156 175.711 176.870 -0.005 0.000 1.320 241 L CA -0.240 54.597 54.840 -0.005 0.000 1.225 241 L CB -0.834 41.222 42.059 -0.005 0.000 1.542 241 L HN 0.103 nan 8.230 nan 0.000 0.432 242 N N -0.179 118.518 118.700 -0.004 0.000 2.558 242 N HA 0.194 4.934 4.740 0.000 0.000 0.285 242 N C 0.025 175.532 175.510 -0.004 0.000 1.112 242 N CA -0.849 52.199 53.050 -0.004 0.000 0.857 242 N CB 1.113 39.597 38.487 -0.004 0.000 1.376 242 N HN 0.349 nan 8.380 nan 0.000 0.526 243 E N -0.455 119.743 120.200 -0.003 0.000 2.885 243 E HA -0.397 3.953 4.350 0.000 0.000 0.267 243 E C -0.929 175.669 176.600 -0.003 0.000 1.100 243 E CA 1.554 57.952 56.400 -0.003 0.000 0.779 243 E CB -1.382 28.317 29.700 -0.003 0.000 1.383 243 E HN 0.774 nan 8.360 nan 0.000 0.443 244 E N 0.000 120.198 120.200 -0.003 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 244 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440