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 3eux_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSXX SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.014 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.618 122.828 120.200 0.016 0.000 2.404 2 E HA 0.266 4.616 4.350 0.000 0.000 0.261 2 E C -0.091 176.521 176.600 0.020 0.000 1.074 2 E CA -0.284 56.127 56.400 0.018 0.000 0.917 2 E CB 0.391 30.102 29.700 0.018 0.000 0.965 2 E HN 0.521 nan 8.360 nan 0.000 0.433 3 T N -1.083 113.483 114.554 0.020 0.000 2.816 3 T HA 0.393 4.743 4.350 0.000 0.000 0.282 3 T C 1.205 175.917 174.700 0.020 0.000 0.993 3 T CA -0.315 61.796 62.100 0.017 0.000 0.994 3 T CB 1.440 70.316 68.868 0.013 0.000 1.025 3 T HN 0.617 nan 8.240 nan 0.000 0.529 4 A N 0.986 123.810 122.820 0.007 0.000 1.940 4 A HA 0.150 4.470 4.320 0.000 0.000 0.219 4 A C 2.639 180.225 177.584 0.004 0.000 1.176 4 A CA 1.864 53.895 52.037 -0.010 0.000 0.631 4 A CB -1.565 17.399 19.000 -0.059 0.000 0.814 4 A HN 1.232 nan 8.150 nan 0.000 0.446 5 A N -0.185 122.632 122.820 -0.004 0.000 1.902 5 A HA 0.161 4.481 4.320 0.000 0.000 0.217 5 A C 2.501 180.145 177.584 0.100 0.000 1.181 5 A CA 2.087 54.137 52.037 0.021 0.000 0.623 5 A CB -0.985 18.009 19.000 -0.010 0.000 0.818 5 A HN 1.060 nan 8.150 nan 0.000 0.443 6 A N -0.322 122.537 122.820 0.066 0.000 1.930 6 A HA -0.145 4.176 4.320 0.000 0.000 0.217 6 A C 2.127 179.753 177.584 0.071 0.000 1.175 6 A CA 1.925 54.001 52.037 0.065 0.000 0.627 6 A CB -0.429 18.594 19.000 0.038 0.000 0.815 6 A HN 0.551 nan 8.150 nan 0.000 0.443 7 K N -1.458 118.985 120.400 0.071 0.000 2.097 7 K HA -0.149 4.171 4.320 0.000 0.000 0.206 7 K C 1.759 178.408 176.600 0.083 0.000 1.049 7 K CA 1.561 57.882 56.287 0.057 0.000 0.933 7 K CB -0.307 32.228 32.500 0.059 0.000 0.717 7 K HN 0.444 nan 8.250 nan 0.000 0.442 8 F N 2.032 121.994 119.950 0.020 0.000 2.146 8 F HA -0.117 4.410 4.527 0.000 0.000 0.298 8 F C 1.794 177.649 175.800 0.092 0.000 1.096 8 F CA 1.517 59.578 58.000 0.103 0.000 1.275 8 F CB 0.074 39.112 39.000 0.063 0.000 1.008 8 F HN 0.097 nan 8.300 nan 0.000 0.480 9 E N 0.069 120.350 120.200 0.134 0.000 2.077 9 E HA -0.259 4.091 4.350 0.000 0.000 0.193 9 E C 2.310 178.878 176.600 -0.053 0.000 0.989 9 E CA 1.185 57.609 56.400 0.040 0.000 0.800 9 E CB -0.300 29.466 29.700 0.109 0.000 0.746 9 E HN 0.417 nan 8.360 nan 0.000 0.452 10 R N 1.054 121.527 120.500 -0.044 0.000 2.066 10 R HA -0.160 4.180 4.340 0.000 0.000 0.232 10 R C 2.127 178.358 176.300 -0.115 0.000 1.131 10 R CA 1.565 57.633 56.100 -0.052 0.000 0.955 10 R CB 0.060 30.338 30.300 -0.036 0.000 0.851 10 R HN 0.181 nan 8.270 nan 0.000 0.432 11 Q N -1.446 118.180 119.800 -0.290 0.000 2.245 11 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 11 Q C 1.068 176.443 176.000 -1.042 0.000 0.955 11 Q CA 0.850 56.282 55.803 -0.617 0.000 0.870 11 Q CB 0.397 28.662 28.738 -0.788 0.000 0.945 11 Q HN 0.594 nan 8.270 nan 0.000 0.461 12 H N -1.924 116.819 119.070 -0.545 0.000 3.241 12 H HA 0.245 4.801 4.556 0.000 0.000 0.260 12 H C 0.157 175.277 175.328 -0.347 0.000 1.084 12 H CA 0.006 55.640 56.048 -0.691 0.000 1.203 12 H CB 0.887 30.018 29.762 -1.051 0.000 1.524 12 H HN 0.099 nan 8.280 nan 0.000 0.521 13 M N 1.461 120.999 119.600 -0.103 0.000 2.209 13 M HA 0.213 4.693 4.480 0.000 0.000 0.355 13 M C -0.578 175.789 176.300 0.112 0.000 1.171 13 M CA -0.125 55.191 55.300 0.026 0.000 1.069 13 M CB 1.387 34.011 32.600 0.040 0.000 1.622 13 M HN 0.005 nan 8.290 nan 0.000 0.459 14 D N 0.813 121.286 120.400 0.121 0.000 2.586 14 D HA 0.292 4.932 4.640 0.000 0.000 0.254 14 D C 0.127 176.554 176.300 0.212 0.000 1.248 14 D CA 0.015 54.104 54.000 0.148 0.000 0.843 14 D CB 0.781 41.689 40.800 0.181 0.000 1.332 14 D HN 0.428 nan 8.370 nan 0.000 0.523 15 S N -0.560 115.220 115.700 0.134 0.000 2.481 15 S HA -0.073 4.397 4.470 0.000 0.000 0.231 15 S C 1.908 176.565 174.600 0.094 0.000 0.996 15 S CA 0.391 58.664 58.200 0.121 0.000 0.942 15 S CB 0.188 63.439 63.200 0.086 0.000 0.768 15 S HN 0.380 nan 8.310 nan 0.000 0.520 16 S N 1.314 117.059 115.700 0.076 0.000 2.368 16 S HA -0.038 4.432 4.470 0.000 0.000 0.225 16 S C 1.068 175.677 174.600 0.015 0.000 1.030 16 S CA 0.850 59.072 58.200 0.038 0.000 0.999 16 S CB -0.250 62.964 63.200 0.023 0.000 0.844 16 S HN 0.507 nan 8.310 nan 0.000 0.459 17 T N 2.963 117.529 114.554 0.020 0.000 2.897 17 T HA 0.418 4.768 4.350 0.000 0.000 0.294 17 T C 0.450 175.028 174.700 -0.203 0.000 1.004 17 T CA -0.512 61.501 62.100 -0.145 0.000 1.106 17 T CB 1.337 70.023 68.868 -0.304 0.000 0.949 17 T HN 0.410 nan 8.240 nan 0.000 0.520 22 S N 1.507 117.216 115.700 0.015 0.000 2.612 22 S HA 0.222 4.692 4.470 0.000 0.000 0.253 22 S C 1.362 176.006 174.600 0.074 0.000 1.346 22 S CA 0.641 58.864 58.200 0.038 0.000 0.976 22 S CB 0.306 63.533 63.200 0.044 0.000 0.949 22 S HN 1.443 nan 8.310 nan 0.000 0.584 23 S N 0.323 116.058 115.700 0.058 0.000 2.561 23 S HA 0.010 4.480 4.470 0.000 0.000 0.225 23 S C 0.934 175.588 174.600 0.089 0.000 0.977 23 S CA 0.240 58.482 58.200 0.070 0.000 0.926 23 S CB -0.631 62.597 63.200 0.047 0.000 0.769 23 S HN 0.712 nan 8.310 nan 0.000 0.533 24 N N 0.254 119.005 118.700 0.084 0.000 2.299 24 N HA 0.128 4.868 4.740 0.000 0.000 0.187 24 N C 0.938 176.488 175.510 0.067 0.000 1.099 24 N CA 0.166 53.255 53.050 0.065 0.000 0.867 24 N CB -0.405 38.101 38.487 0.032 0.000 0.974 24 N HN 0.521 nan 8.380 nan 0.000 0.477 25 Y N 1.791 122.078 120.300 -0.021 0.000 2.002 25 Y HA -0.391 4.159 4.550 0.000 0.000 0.268 25 Y C 2.365 178.223 175.900 -0.070 0.000 1.177 25 Y CA 1.852 59.919 58.100 -0.056 0.000 1.111 25 Y CB -0.598 37.833 38.460 -0.048 0.000 0.952 25 Y HN 0.042 nan 8.280 nan 0.000 0.491 26 c N 0.868 119.529 118.600 0.102 0.000 2.413 26 c HA -0.207 4.363 4.570 0.000 0.000 0.276 26 c C 2.523 176.557 174.090 -0.093 0.000 1.248 26 c CA 1.353 57.676 56.329 -0.011 0.000 1.742 26 c CB -1.457 41.150 42.510 0.162 0.000 2.017 26 c HN 0.658 nan 8.230 nan 0.000 0.481 27 N N 0.628 119.354 118.700 0.044 0.000 2.149 27 N HA -0.143 4.597 4.740 0.000 0.000 0.188 27 N C 1.796 177.288 175.510 -0.031 0.000 1.019 27 N CA 1.376 54.478 53.050 0.088 0.000 0.857 27 N CB -0.450 38.093 38.487 0.093 0.000 0.997 27 N HN 0.687 nan 8.380 nan 0.000 0.426 28 Q N -0.516 119.211 119.800 -0.122 0.000 2.062 28 Q HA 0.117 4.457 4.340 0.000 0.000 0.196 28 Q C 1.949 177.791 176.000 -0.263 0.000 0.967 28 Q CA 0.735 56.436 55.803 -0.171 0.000 0.832 28 Q CB 0.031 28.662 28.738 -0.179 0.000 0.899 28 Q HN 0.256 nan 8.270 nan 0.000 0.442 29 M N -0.054 119.271 119.600 -0.459 0.000 2.132 29 M HA -0.073 4.407 4.480 0.000 0.000 0.263 29 M C 2.084 178.205 176.300 -0.298 0.000 1.065 29 M CA 1.242 56.194 55.300 -0.581 0.000 1.122 29 M CB -0.566 31.296 32.600 -1.230 0.000 1.365 29 M HN 0.301 nan 8.290 nan 0.000 0.411 30 M N -0.148 119.315 119.600 -0.228 0.000 2.202 30 M HA -0.194 4.286 4.480 0.000 0.000 0.262 30 M C 2.058 178.310 176.300 -0.080 0.000 1.063 30 M CA 1.529 56.728 55.300 -0.168 0.000 1.097 30 M CB -1.193 31.111 32.600 -0.493 0.000 1.382 30 M HN 0.281 nan 8.290 nan 0.000 0.413 31 K N 0.177 120.534 120.400 -0.071 0.000 2.067 31 K HA -0.079 4.241 4.320 0.000 0.000 0.203 31 K C 2.124 178.693 176.600 -0.052 0.000 1.048 31 K CA 1.515 57.783 56.287 -0.032 0.000 0.954 31 K CB 0.072 32.558 32.500 -0.023 0.000 0.737 31 K HN 0.321 nan 8.250 nan 0.000 0.444 32 S N 0.522 116.166 115.700 -0.093 0.000 2.419 32 S HA -0.061 4.409 4.470 0.000 0.000 0.233 32 S C 1.626 176.182 174.600 -0.074 0.000 1.016 32 S CA 0.575 58.720 58.200 -0.092 0.000 0.974 32 S CB -0.167 62.953 63.200 -0.134 0.000 0.786 32 S HN 0.221 nan 8.310 nan 0.000 0.492 33 R N 1.674 122.133 120.500 -0.068 0.000 2.334 33 R HA 0.268 4.609 4.340 0.000 0.000 0.220 33 R C 0.013 176.298 176.300 -0.024 0.000 0.917 33 R CA -0.024 56.056 56.100 -0.033 0.000 1.073 33 R CB -1.143 29.172 30.300 0.024 0.000 1.056 33 R HN 0.503 nan 8.270 nan 0.000 0.506 34 N N 0.866 119.554 118.700 -0.020 0.000 2.754 34 N HA -0.180 4.560 4.740 0.000 0.000 0.248 34 N C 0.188 175.699 175.510 0.002 0.000 1.093 34 N CA 0.515 53.563 53.050 -0.004 0.000 0.699 34 N CB -1.227 37.258 38.487 -0.003 0.000 1.016 34 N HN 0.284 nan 8.380 nan 0.000 0.552 35 L N -0.406 120.816 121.223 -0.003 0.000 2.607 35 L HA 0.097 4.437 4.340 0.000 0.000 0.228 35 L C 1.564 178.471 176.870 0.061 0.000 1.123 35 L CA 1.013 55.850 54.840 -0.005 0.000 0.890 35 L CB 0.128 42.149 42.059 -0.064 0.000 1.103 35 L HN 0.242 nan 8.230 nan 0.000 0.468 36 T N -5.504 109.107 114.554 0.096 0.000 3.275 36 T HA 0.091 4.441 4.350 0.000 0.000 0.298 36 T C 1.227 176.062 174.700 0.225 0.000 0.988 36 T CA -0.430 61.782 62.100 0.186 0.000 0.936 36 T CB 0.446 69.438 68.868 0.208 0.000 1.159 36 T HN 0.050 nan 8.240 nan 0.000 0.519 37 K N 1.390 121.881 120.400 0.151 0.000 2.001 37 K HA -0.107 4.213 4.320 0.000 0.000 0.208 37 K C 1.117 177.853 176.600 0.226 0.000 1.048 37 K CA 1.917 58.296 56.287 0.153 0.000 0.932 37 K CB 0.003 32.550 32.500 0.079 0.000 0.715 37 K HN 0.151 nan 8.250 nan 0.000 0.437 38 D N -0.186 120.289 120.400 0.125 0.000 2.201 38 D HA -0.006 4.634 4.640 0.000 0.000 0.209 38 D C 0.465 176.635 176.300 -0.216 0.000 0.961 38 D CA 0.827 54.835 54.000 0.014 0.000 0.861 38 D CB 0.300 41.089 40.800 -0.019 0.000 0.997 38 D HN 0.329 nan 8.370 nan 0.000 0.486 39 R N -1.390 119.035 120.500 -0.125 0.000 2.716 39 R HA 0.444 4.784 4.340 0.000 0.000 0.271 39 R C -1.418 174.922 176.300 0.066 0.000 1.028 39 R CA -0.749 55.190 56.100 -0.268 0.000 0.883 39 R CB 0.493 30.651 30.300 -0.237 0.000 1.250 39 R HN -0.144 nan 8.270 nan 0.000 0.465 40 c N 2.261 120.941 118.600 0.132 0.000 2.610 40 c HA 0.178 4.748 4.570 0.000 0.000 0.382 40 c C 0.606 174.796 174.090 0.167 0.000 1.287 40 c CA -0.226 56.226 56.329 0.205 0.000 1.640 40 c CB -0.928 41.656 42.510 0.123 0.000 2.335 40 c HN 0.679 nan 8.230 nan 0.000 0.577 41 K N 4.949 125.475 120.400 0.211 0.000 2.436 41 K HA 0.027 4.347 4.320 0.000 0.000 0.282 41 K C -1.459 175.279 176.600 0.229 0.000 1.044 41 K CA -0.745 55.633 56.287 0.151 0.000 1.028 41 K CB 0.643 33.194 32.500 0.084 0.000 0.919 41 K HN 0.335 nan 8.250 nan 0.000 0.474 42 P HA -0.243 nan 4.420 nan 0.000 0.214 42 P C -0.219 177.192 177.300 0.186 0.000 1.169 42 P CA 1.214 64.388 63.100 0.124 0.000 0.908 42 P CB 0.049 31.789 31.700 0.067 0.000 0.791 43 V N -5.166 114.828 119.914 0.134 0.000 3.007 43 V HA 0.795 4.915 4.120 0.000 0.000 0.311 43 V C -1.028 175.078 176.094 0.019 0.000 1.120 43 V CA -1.084 61.279 62.300 0.105 0.000 0.980 43 V CB 2.119 33.989 31.823 0.079 0.000 1.033 43 V HN 0.008 nan 8.190 nan 0.000 0.429 44 N N 0.227 118.891 118.700 -0.060 0.000 2.636 44 N HA 0.684 5.424 4.740 0.000 0.000 0.261 44 N C -1.357 173.956 175.510 -0.328 0.000 1.195 44 N CA -0.162 52.753 53.050 -0.224 0.000 0.902 44 N CB 2.672 40.929 38.487 -0.384 0.000 1.627 44 N HN 0.990 nan 8.380 nan 0.000 0.491 45 T N 1.903 116.153 114.554 -0.507 0.000 2.841 45 T HA 0.563 4.913 4.350 0.000 0.000 0.283 45 T C -1.260 172.979 174.700 -0.768 0.000 1.000 45 T CA -0.213 61.527 62.100 -0.601 0.000 0.977 45 T CB 0.384 68.722 68.868 -0.884 0.000 0.979 45 T HN 0.255 nan 8.240 nan 0.000 0.446 46 F N 1.547 121.311 119.950 -0.311 0.000 2.458 46 F HA 0.572 5.099 4.527 -0.000 0.000 0.336 46 F C -0.017 175.493 175.800 -0.484 0.000 1.114 46 F CA -1.010 56.799 58.000 -0.318 0.000 0.987 46 F CB 1.543 40.464 39.000 -0.131 0.000 1.130 46 F HN 0.179 nan 8.300 nan 0.000 0.458 47 V N 3.592 123.382 119.914 -0.206 0.000 2.370 47 V HA 0.224 4.344 4.120 0.000 0.000 0.279 47 V C -0.161 175.814 176.094 -0.199 0.000 1.029 47 V CA -0.799 61.390 62.300 -0.184 0.000 0.870 47 V CB 0.837 32.681 31.823 0.035 0.000 0.984 47 V HN 0.612 nan 8.190 nan 0.000 0.451 48 H N 4.161 123.274 119.070 0.071 0.000 2.483 48 H HA 0.524 5.080 4.556 0.000 0.000 0.224 48 H C -0.176 175.178 175.328 0.045 0.000 1.690 48 H CA -0.210 55.864 56.048 0.043 0.000 1.217 48 H CB 0.207 29.967 29.762 -0.003 0.000 1.619 48 H HN 0.632 nan 8.280 nan 0.000 0.528 49 E N 0.541 120.821 120.200 0.133 0.000 2.446 49 E HA 0.203 4.553 4.350 0.000 0.000 0.276 49 E C -0.062 176.596 176.600 0.097 0.000 0.969 49 E CA -0.744 55.719 56.400 0.105 0.000 0.800 49 E CB 2.003 31.761 29.700 0.096 0.000 1.341 49 E HN 0.367 nan 8.360 nan 0.000 0.460 50 S N 0.099 115.848 115.700 0.080 0.000 2.576 50 S HA 0.022 4.492 4.470 0.000 0.000 0.272 50 S C 1.178 175.828 174.600 0.083 0.000 1.352 50 S CA -0.440 57.804 58.200 0.073 0.000 1.021 50 S CB 0.531 63.766 63.200 0.057 0.000 0.887 50 S HN 0.535 nan 8.310 nan 0.000 0.542 51 L N 2.221 123.492 121.223 0.080 0.000 2.083 51 L HA 0.085 4.425 4.340 0.000 0.000 0.209 51 L C 2.550 179.463 176.870 0.072 0.000 1.083 51 L CA 2.249 57.144 54.840 0.091 0.000 0.752 51 L CB -1.569 40.539 42.059 0.082 0.000 0.899 51 L HN 0.951 nan 8.230 nan 0.000 0.433 52 A N -0.685 122.168 122.820 0.054 0.000 1.877 52 A HA -0.227 4.093 4.320 0.000 0.000 0.216 52 A C 2.004 179.612 177.584 0.040 0.000 1.186 52 A CA 1.929 53.990 52.037 0.040 0.000 0.620 52 A CB -0.884 18.137 19.000 0.035 0.000 0.822 52 A HN 0.496 nan 8.150 nan 0.000 0.443 53 D N -0.436 119.994 120.400 0.051 0.000 2.117 53 D HA -0.096 4.544 4.640 0.000 0.000 0.197 53 D C 2.023 178.354 176.300 0.053 0.000 0.987 53 D CA 1.375 55.407 54.000 0.053 0.000 0.829 53 D CB -0.347 40.491 40.800 0.062 0.000 0.961 53 D HN 0.216 nan 8.370 nan 0.000 0.460 54 V N 0.583 120.541 119.914 0.073 0.000 2.379 54 V HA -0.214 3.906 4.120 0.000 0.000 0.245 54 V C 2.371 178.474 176.094 0.016 0.000 1.044 54 V CA 1.462 63.814 62.300 0.087 0.000 1.036 54 V CB -0.482 31.452 31.823 0.186 0.000 0.664 54 V HN 0.195 nan 8.190 nan 0.000 0.453 55 Q N -0.100 119.704 119.800 0.006 0.000 2.170 55 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 55 Q C 2.352 178.309 176.000 -0.072 0.000 0.976 55 Q CA 1.550 57.320 55.803 -0.055 0.000 0.858 55 Q CB -0.385 28.337 28.738 -0.027 0.000 0.907 55 Q HN 0.676 nan 8.270 nan 0.000 0.433 56 A N 0.340 123.141 122.820 -0.032 0.000 2.019 56 A HA -0.113 4.207 4.320 0.000 0.000 0.219 56 A C 2.220 179.766 177.584 -0.063 0.000 1.164 56 A CA 0.953 52.973 52.037 -0.029 0.000 0.644 56 A CB -0.447 18.560 19.000 0.011 0.000 0.805 56 A HN 0.216 nan 8.150 nan 0.000 0.449 57 V N -0.903 118.965 119.914 -0.077 0.000 2.688 57 V HA -0.307 3.813 4.120 0.000 0.000 0.256 57 V C 2.327 178.303 176.094 -0.198 0.000 1.084 57 V CA 1.770 64.006 62.300 -0.108 0.000 1.103 57 V CB -1.189 30.591 31.823 -0.071 0.000 0.688 57 V HN 0.717 nan 8.190 nan 0.000 0.480 58 c N 0.700 119.120 118.600 -0.299 0.000 2.449 58 c HA -0.039 4.531 4.570 0.000 0.000 0.283 58 c C 2.498 176.186 174.090 -0.669 0.000 1.453 58 c CA 1.142 57.104 56.329 -0.611 0.000 1.779 58 c CB -1.420 40.812 42.510 -0.463 0.000 1.779 58 c HN 0.739 nan 8.230 nan 0.000 0.546 59 S N -1.426 114.096 115.700 -0.297 0.000 2.663 59 S HA 0.221 4.691 4.470 0.000 0.000 0.243 59 S C 0.366 174.954 174.600 -0.020 0.000 1.009 59 S CA -0.404 57.712 58.200 -0.141 0.000 0.988 59 S CB -0.010 63.160 63.200 -0.049 0.000 0.896 59 S HN 0.699 nan 8.310 nan 0.000 0.502 60 Q N 1.405 121.161 119.800 -0.072 0.000 3.042 60 Q HA 0.376 4.716 4.340 0.000 0.000 0.201 60 Q C -0.355 175.580 176.000 -0.108 0.000 1.156 60 Q CA -0.863 54.819 55.803 -0.201 0.000 0.440 60 Q CB 0.240 28.631 28.738 -0.578 0.000 5.406 60 Q HN 0.263 nan 8.270 nan 0.000 0.316 61 K N 2.538 122.659 120.400 -0.464 0.000 2.351 61 K HA -0.003 4.317 4.320 0.000 0.000 0.287 61 K C -0.460 176.113 176.600 -0.044 0.000 1.068 61 K CA 0.108 56.318 56.287 -0.128 0.000 0.998 61 K CB -0.079 32.322 32.500 -0.165 0.000 0.968 61 K HN 0.387 nan 8.250 nan 0.000 0.464 62 N N 4.007 122.693 118.700 -0.024 0.000 2.452 62 N HA 0.074 4.814 4.740 0.000 0.000 0.266 62 N C -0.691 174.671 175.510 -0.247 0.000 1.175 62 N CA -0.407 52.460 53.050 -0.306 0.000 0.945 62 N CB 0.681 39.050 38.487 -0.197 0.000 1.063 62 N HN 0.338 nan 8.380 nan 0.000 0.472 63 V N 0.580 120.302 119.914 -0.319 0.000 3.130 63 V HA 0.789 4.909 4.120 0.000 0.000 0.310 63 V C -0.108 175.863 176.094 -0.204 0.000 1.158 63 V CA -1.230 60.948 62.300 -0.202 0.000 1.029 63 V CB 1.052 32.781 31.823 -0.157 0.000 1.057 63 V HN 0.671 nan 8.190 nan 0.000 0.436 64 A N 1.139 123.876 122.820 -0.138 0.000 2.440 64 A HA 0.522 4.842 4.320 0.000 0.000 0.251 64 A C 0.469 177.987 177.584 -0.111 0.000 1.089 64 A CA -0.055 51.914 52.037 -0.114 0.000 0.779 64 A CB -0.351 18.601 19.000 -0.080 0.000 1.022 64 A HN 1.181 nan 8.150 nan 0.000 0.492 65 c N 1.926 120.464 118.600 -0.103 0.000 2.595 65 c HA 0.182 4.752 4.570 0.000 0.000 0.384 65 c C 2.036 176.084 174.090 -0.071 0.000 1.289 65 c CA -0.467 55.808 56.329 -0.090 0.000 2.372 65 c CB 0.318 42.782 42.510 -0.077 0.000 2.593 65 c HN 1.034 nan 8.230 nan 0.000 0.639 66 K N 1.480 121.841 120.400 -0.065 0.000 2.211 66 K HA -0.158 4.162 4.320 0.000 0.000 0.204 66 K C 1.355 177.929 176.600 -0.044 0.000 1.047 66 K CA 1.806 58.064 56.287 -0.049 0.000 0.935 66 K CB -0.155 32.320 32.500 -0.041 0.000 0.728 66 K HN 0.769 nan 8.250 nan 0.000 0.452 67 N N -0.611 118.059 118.700 -0.051 0.000 2.398 67 N HA 0.006 4.746 4.740 0.000 0.000 0.188 67 N C 0.928 176.414 175.510 -0.039 0.000 1.122 67 N CA 0.903 53.925 53.050 -0.046 0.000 0.866 67 N CB 0.650 39.103 38.487 -0.056 0.000 0.970 67 N HN 0.214 nan 8.380 nan 0.000 0.462 68 G N -0.915 107.859 108.800 -0.042 0.000 2.217 68 G HA2 -0.298 3.662 3.960 0.000 0.000 0.246 68 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 68 G C -0.164 174.713 174.900 -0.038 0.000 0.990 68 G CA 0.096 45.174 45.100 -0.038 0.000 0.627 68 G HN 0.491 nan 8.290 nan 0.000 0.522 69 Q N 0.193 119.970 119.800 -0.039 0.000 2.417 69 Q HA 0.466 4.806 4.340 0.000 0.000 0.241 69 Q C 1.613 177.583 176.000 -0.050 0.000 1.008 69 Q CA 0.698 56.482 55.803 -0.031 0.000 0.901 69 Q CB 0.607 29.334 28.738 -0.018 0.000 1.259 69 Q HN 0.466 nan 8.270 nan 0.000 0.489 70 T N -2.753 111.774 114.554 -0.045 0.000 3.105 70 T HA 0.013 4.363 4.350 0.000 0.000 0.253 70 T C 0.533 175.160 174.700 -0.121 0.000 1.047 70 T CA -0.254 61.797 62.100 -0.081 0.000 0.944 70 T CB -0.071 68.762 68.868 -0.058 0.000 1.016 70 T HN 0.610 nan 8.240 nan 0.000 0.544 71 N N 0.879 119.543 118.700 -0.061 0.000 2.466 71 N HA 0.135 4.875 4.740 0.000 0.000 0.251 71 N C -0.547 174.895 175.510 -0.113 0.000 1.164 71 N CA -0.436 52.615 53.050 0.001 0.000 0.888 71 N CB -0.798 37.794 38.487 0.176 0.000 1.177 71 N HN 0.285 nan 8.380 nan 0.000 0.498 72 c N 0.709 119.098 118.600 -0.352 0.000 2.391 72 c HA 0.581 5.151 4.570 0.000 0.000 0.339 72 c C -0.699 173.006 174.090 -0.642 0.000 1.205 72 c CA -0.476 55.668 56.329 -0.308 0.000 1.937 72 c CB -0.198 42.192 42.510 -0.199 0.000 2.341 72 c HN 0.426 nan 8.230 nan 0.000 0.516 73 Y N 0.938 121.161 120.300 -0.129 0.000 2.442 73 Y HA 0.507 5.057 4.550 0.000 0.000 0.344 73 Y C -0.016 175.776 175.900 -0.180 0.000 0.976 73 Y CA -0.503 57.511 58.100 -0.142 0.000 1.040 73 Y CB 1.127 39.508 38.460 -0.132 0.000 1.228 73 Y HN 0.606 nan 8.280 nan 0.000 0.451 74 Q N 2.034 121.784 119.800 -0.084 0.000 2.293 74 Q HA 0.496 4.836 4.340 0.000 0.000 0.261 74 Q C -0.583 175.308 176.000 -0.180 0.000 0.960 74 Q CA -0.877 54.852 55.803 -0.123 0.000 0.882 74 Q CB 1.280 29.938 28.738 -0.134 0.000 1.275 74 Q HN 0.817 nan 8.270 nan 0.000 0.445 75 S N 3.147 118.799 115.700 -0.080 0.000 2.549 75 S HA 0.038 4.508 4.470 0.000 0.000 0.283 75 S C 0.385 175.006 174.600 0.035 0.000 1.320 75 S CA -0.333 57.841 58.200 -0.044 0.000 1.058 75 S CB 0.336 63.579 63.200 0.072 0.000 0.882 75 S HN 0.667 nan 8.310 nan 0.000 0.498 76 Y N 2.429 122.802 120.300 0.122 0.000 2.293 76 Y HA 0.011 4.561 4.550 0.000 0.000 0.291 76 Y C 1.775 177.802 175.900 0.212 0.000 1.137 76 Y CA 0.758 58.923 58.100 0.108 0.000 1.202 76 Y CB -0.654 37.847 38.460 0.069 0.000 0.990 76 Y HN 0.871 nan 8.280 nan 0.000 0.537 77 S N -1.280 114.629 115.700 0.348 0.000 2.648 77 S HA 0.521 4.991 4.470 0.000 0.000 0.305 77 S C 0.039 174.678 174.600 0.065 0.000 1.094 77 S CA -0.637 57.705 58.200 0.237 0.000 0.983 77 S CB 1.736 65.021 63.200 0.142 0.000 1.101 77 S HN 0.200 nan 8.310 nan 0.000 0.514 78 T N -0.358 114.081 114.554 -0.192 0.000 2.899 78 T HA 0.575 4.926 4.350 0.000 0.000 0.295 78 T C -0.089 174.553 174.700 -0.096 0.000 1.033 78 T CA -0.561 61.331 62.100 -0.347 0.000 1.084 78 T CB -0.089 68.576 68.868 -0.338 0.000 0.979 78 T HN 0.671 nan 8.240 nan 0.000 0.532 79 M N 1.597 121.164 119.600 -0.055 0.000 2.572 79 M HA 0.376 4.856 4.480 0.000 0.000 0.299 79 M C 0.023 176.344 176.300 0.035 0.000 1.205 79 M CA -0.913 54.399 55.300 0.020 0.000 0.876 79 M CB 2.632 35.269 32.600 0.063 0.000 1.728 79 M HN 0.740 nan 8.290 nan 0.000 0.458 80 S N 2.762 118.500 115.700 0.063 0.000 2.481 80 S HA 0.597 5.067 4.470 0.000 0.000 0.276 80 S C -0.735 173.928 174.600 0.106 0.000 1.247 80 S CA -0.538 57.720 58.200 0.098 0.000 1.053 80 S CB -0.406 62.871 63.200 0.129 0.000 0.925 80 S HN 0.504 nan 8.310 nan 0.000 0.491 81 I N 1.839 122.459 120.570 0.084 0.000 2.969 81 I HA 0.698 4.868 4.170 0.000 0.000 0.307 81 I C -0.715 175.417 176.117 0.025 0.000 1.149 81 I CA -0.700 60.589 61.300 -0.018 0.000 1.008 81 I CB 2.488 40.495 38.000 0.013 0.000 1.232 81 I HN 0.310 nan 8.210 nan 0.000 0.435 82 T N 1.967 116.500 114.554 -0.034 0.000 2.840 82 T HA 0.340 4.691 4.350 0.000 0.000 0.287 82 T C -1.256 173.489 174.700 0.076 0.000 0.991 82 T CA -0.180 61.958 62.100 0.064 0.000 0.964 82 T CB 1.064 69.991 68.868 0.099 0.000 0.954 82 T HN 0.777 nan 8.240 nan 0.000 0.438 83 D N 1.679 122.120 120.400 0.068 0.000 2.232 83 D HA 0.418 5.058 4.640 0.000 0.000 0.242 83 D C -0.665 175.702 176.300 0.111 0.000 1.093 83 D CA -0.318 53.715 54.000 0.055 0.000 0.845 83 D CB 0.574 41.406 40.800 0.053 0.000 1.124 83 D HN 0.471 nan 8.370 nan 0.000 0.467 84 c N 4.729 123.387 118.600 0.097 0.000 2.298 84 c HA 0.597 5.167 4.570 0.000 0.000 0.323 84 c C 0.001 174.215 174.090 0.206 0.000 1.284 84 c CA -0.816 55.600 56.329 0.145 0.000 1.577 84 c CB -0.101 42.420 42.510 0.017 0.000 2.249 84 c HN 0.590 nan 8.230 nan 0.000 0.497 85 R N 2.430 123.101 120.500 0.285 0.000 2.476 85 R HA 0.302 4.642 4.340 0.000 0.000 0.305 85 R C -0.269 176.164 176.300 0.221 0.000 0.965 85 R CA -0.267 55.975 56.100 0.237 0.000 0.867 85 R CB 0.992 31.370 30.300 0.129 0.000 1.176 85 R HN 0.907 nan 8.270 nan 0.000 0.447 86 E N 2.831 123.094 120.200 0.104 0.000 2.414 86 E HA -0.020 4.330 4.350 0.000 0.000 0.263 86 E C -0.250 176.272 176.600 -0.130 0.000 1.000 86 E CA 0.106 56.353 56.400 -0.256 0.000 0.914 86 E CB 0.767 30.290 29.700 -0.295 0.000 0.948 86 E HN 0.652 nan 8.360 nan 0.000 0.444 87 T N 0.982 115.439 114.554 -0.162 0.000 2.770 87 T HA 0.306 4.656 4.350 0.000 0.000 0.281 87 T C 1.202 175.858 174.700 -0.072 0.000 0.981 87 T CA -0.293 61.760 62.100 -0.078 0.000 0.955 87 T CB 1.373 70.205 68.868 -0.060 0.000 1.060 87 T HN 0.493 nan 8.240 nan 0.000 0.531 88 G N 0.044 108.819 108.800 -0.041 0.000 2.408 88 G HA2 -0.088 3.872 3.960 0.000 0.000 0.215 88 G HA3 -0.088 3.872 3.960 0.000 0.000 0.215 88 G C 1.771 176.651 174.900 -0.033 0.000 1.156 88 G CA 0.633 45.714 45.100 -0.032 0.000 0.793 88 G HN 0.918 nan 8.290 nan 0.000 0.535 89 S N 0.085 115.765 115.700 -0.033 0.000 2.474 89 S HA 0.076 4.546 4.470 0.000 0.000 0.235 89 S C 1.427 176.004 174.600 -0.038 0.000 0.997 89 S CA 0.677 58.860 58.200 -0.028 0.000 0.949 89 S CB -0.272 62.914 63.200 -0.022 0.000 0.766 89 S HN 0.215 nan 8.310 nan 0.000 0.517 90 S N 2.381 118.043 115.700 -0.064 0.000 2.515 90 S HA 0.229 4.699 4.470 0.000 0.000 0.285 90 S C -0.598 173.975 174.600 -0.045 0.000 1.265 90 S CA -0.189 57.960 58.200 -0.085 0.000 1.079 90 S CB -0.178 62.914 63.200 -0.179 0.000 0.877 90 S HN 0.279 nan 8.310 nan 0.000 0.493 91 K N 4.590 124.979 120.400 -0.019 0.000 2.507 91 K HA 0.141 4.461 4.320 0.000 0.000 0.252 91 K C -0.877 175.756 176.600 0.055 0.000 0.943 91 K CA -0.594 55.707 56.287 0.024 0.000 0.808 91 K CB 1.277 33.786 32.500 0.015 0.000 1.142 91 K HN 0.767 nan 8.250 nan 0.000 0.426 92 Y N 5.387 125.672 120.300 -0.025 0.000 2.805 92 Y HA -0.041 4.509 4.550 0.000 0.000 0.337 92 Y C -0.727 175.169 175.900 -0.007 0.000 1.252 92 Y CA -0.379 57.715 58.100 -0.011 0.000 1.515 92 Y CB 0.691 39.149 38.460 -0.004 0.000 1.305 92 Y HN 0.505 nan 8.280 nan 0.000 0.600 93 P HA -0.037 nan 4.420 nan 0.000 0.236 93 P C -0.766 176.339 177.300 -0.324 0.000 1.177 93 P CA 0.719 63.270 63.100 -0.916 0.000 0.773 93 P CB 0.102 31.338 31.700 -0.773 0.000 0.878 94 N N 0.428 119.029 118.700 -0.166 0.000 2.895 94 N HA 0.098 4.838 4.740 0.000 0.000 0.277 94 N C -0.430 175.057 175.510 -0.038 0.000 1.185 94 N CA -0.168 52.835 53.050 -0.078 0.000 1.106 94 N CB -0.529 37.923 38.487 -0.059 0.000 1.422 94 N HN 0.141 nan 8.380 nan 0.000 0.521 95 c N 1.876 120.475 118.600 -0.002 0.000 2.555 95 c HA 0.530 5.100 4.570 0.000 0.000 0.385 95 c C 1.092 175.151 174.090 -0.052 0.000 1.296 95 c CA -1.105 55.213 56.329 -0.017 0.000 1.757 95 c CB -1.495 41.103 42.510 0.146 0.000 2.445 95 c HN 0.573 nan 8.230 nan 0.000 0.571 96 A N 3.966 126.663 122.820 -0.207 0.000 2.317 96 A HA 0.812 5.132 4.320 0.000 0.000 0.327 96 A C -1.079 176.302 177.584 -0.339 0.000 1.178 96 A CA -0.287 51.669 52.037 -0.135 0.000 0.817 96 A CB 0.489 19.441 19.000 -0.079 0.000 1.189 96 A HN 0.816 nan 8.150 nan 0.000 0.489 97 Y N 0.364 120.686 120.300 0.036 0.000 2.570 97 Y HA 0.532 5.082 4.550 0.000 0.000 0.345 97 Y C 0.260 176.193 175.900 0.054 0.000 1.014 97 Y CA -0.709 57.420 58.100 0.049 0.000 1.063 97 Y CB 2.197 40.696 38.460 0.065 0.000 1.272 97 Y HN 0.645 nan 8.280 nan 0.000 0.477 98 K N 1.378 121.914 120.400 0.226 0.000 2.263 98 K HA 0.388 4.708 4.320 0.000 0.000 0.272 98 K C -1.108 175.594 176.600 0.171 0.000 1.033 98 K CA -0.330 56.047 56.287 0.151 0.000 0.884 98 K CB 0.722 33.283 32.500 0.101 0.000 1.107 98 K HN 0.703 nan 8.250 nan 0.000 0.460 99 T N 3.227 117.874 114.554 0.155 0.000 2.749 99 T HA 0.166 4.516 4.350 0.000 0.000 0.295 99 T C -0.581 174.177 174.700 0.097 0.000 0.936 99 T CA -0.031 62.163 62.100 0.157 0.000 1.060 99 T CB 0.938 69.911 68.868 0.175 0.000 0.904 99 T HN 0.474 nan 8.240 nan 0.000 0.500 100 T N 4.010 118.617 114.554 0.088 0.000 2.906 100 T HA 0.334 4.684 4.350 0.000 0.000 0.302 100 T C -0.307 174.417 174.700 0.039 0.000 1.002 100 T CA -0.753 61.380 62.100 0.056 0.000 0.988 100 T CB 1.561 70.465 68.868 0.060 0.000 0.972 100 T HN 0.460 nan 8.240 nan 0.000 0.447 101 Q N 2.367 122.175 119.800 0.014 0.000 2.259 101 Q HA 0.768 5.108 4.340 0.000 0.000 0.246 101 Q C -0.767 175.245 176.000 0.020 0.000 0.920 101 Q CA -0.217 55.590 55.803 0.007 0.000 0.895 101 Q CB 0.946 29.666 28.738 -0.030 0.000 1.220 101 Q HN 0.913 nan 8.270 nan 0.000 0.439 102 A N 3.313 126.151 122.820 0.030 0.000 2.566 102 A HA 0.575 4.895 4.320 0.000 0.000 0.290 102 A C -1.678 175.923 177.584 0.029 0.000 1.071 102 A CA -0.905 51.149 52.037 0.028 0.000 0.658 102 A CB 1.279 20.300 19.000 0.035 0.000 1.285 102 A HN 0.783 nan 8.150 nan 0.000 0.427 103 N N 1.195 119.902 118.700 0.013 0.000 2.573 103 N HA 0.430 5.170 4.740 0.000 0.000 0.262 103 N C -1.313 174.174 175.510 -0.038 0.000 1.029 103 N CA -0.225 52.820 53.050 -0.007 0.000 0.882 103 N CB 1.540 40.018 38.487 -0.016 0.000 1.204 103 N HN 0.577 nan 8.380 nan 0.000 0.519 104 K N 0.434 120.812 120.400 -0.036 0.000 2.466 104 K HA 0.425 4.745 4.320 0.000 0.000 0.260 104 K C -0.731 175.813 176.600 -0.093 0.000 1.011 104 K CA -0.809 55.443 56.287 -0.058 0.000 0.871 104 K CB 1.973 34.500 32.500 0.045 0.000 1.404 104 K HN 0.336 nan 8.250 nan 0.000 0.450 105 H N 1.416 120.514 119.070 0.046 0.000 2.652 105 H HA 0.220 4.776 4.556 0.000 0.000 0.349 105 H C 0.049 175.382 175.328 0.009 0.000 1.099 105 H CA -0.040 56.025 56.048 0.027 0.000 1.417 105 H CB 0.661 30.430 29.762 0.011 0.000 1.457 105 H HN 0.495 nan 8.280 nan 0.000 0.568 106 I N 0.193 120.820 120.570 0.095 0.000 2.607 106 I HA 0.523 4.693 4.170 0.000 0.000 0.305 106 I C -0.533 175.488 176.117 -0.160 0.000 0.995 106 I CA -0.950 60.325 61.300 -0.042 0.000 1.148 106 I CB 1.594 39.620 38.000 0.042 0.000 1.323 106 I HN 0.322 nan 8.210 nan 0.000 0.461 107 I N 5.743 126.092 120.570 -0.369 0.000 2.418 107 I HA 0.468 4.638 4.170 0.000 0.000 0.287 107 I C -0.462 175.399 176.117 -0.426 0.000 1.008 107 I CA -0.886 60.232 61.300 -0.304 0.000 1.104 107 I CB 1.918 39.776 38.000 -0.237 0.000 1.264 107 I HN 0.561 nan 8.210 nan 0.000 0.438 108 V N 2.744 122.504 119.914 -0.256 0.000 2.914 108 V HA 0.936 5.056 4.120 0.000 0.000 0.314 108 V C -0.103 175.919 176.094 -0.119 0.000 1.084 108 V CA -0.721 61.444 62.300 -0.225 0.000 0.963 108 V CB 1.750 33.430 31.823 -0.239 0.000 1.025 108 V HN 0.732 nan 8.190 nan 0.000 0.432 109 A N 2.185 124.947 122.820 -0.097 0.000 2.290 109 A HA 0.768 5.088 4.320 0.000 0.000 0.310 109 A C -0.108 177.376 177.584 -0.166 0.000 1.202 109 A CA -0.331 51.684 52.037 -0.036 0.000 0.837 109 A CB 0.427 19.479 19.000 0.087 0.000 1.139 109 A HN 1.168 nan 8.150 nan 0.000 0.509 110 c N 1.579 120.064 118.600 -0.192 0.000 2.493 110 c HA 0.856 5.426 4.570 0.000 0.000 0.326 110 c C 0.183 173.918 174.090 -0.591 0.000 1.200 110 c CA -0.467 55.511 56.329 -0.584 0.000 1.739 110 c CB 0.877 42.757 42.510 -1.049 0.000 2.300 110 c HN 0.985 nan 8.230 nan 0.000 0.500 111 E N -0.009 119.875 120.200 -0.526 0.000 2.454 111 E HA 0.611 4.961 4.350 0.000 0.000 0.279 111 E C -0.208 176.372 176.600 -0.033 0.000 1.029 111 E CA -0.313 56.008 56.400 -0.131 0.000 0.831 111 E CB 2.105 31.780 29.700 -0.042 0.000 1.405 111 E HN 1.266 nan 8.360 nan 0.000 0.463 112 G N 1.364 110.237 108.800 0.121 0.000 2.782 112 G HA2 -0.194 3.766 3.960 0.000 0.000 0.228 112 G HA3 -0.194 3.766 3.960 0.000 0.000 0.228 112 G C -0.861 174.124 174.900 0.142 0.000 1.372 112 G CA -0.284 44.874 45.100 0.096 0.000 0.862 112 G HN 0.456 nan 8.290 nan 0.000 0.547 113 N N 1.209 119.953 118.700 0.074 0.000 2.549 113 N HA 0.531 5.271 4.740 0.000 0.000 0.281 113 N C -1.600 173.930 175.510 0.033 0.000 1.084 113 N CA -0.941 52.144 53.050 0.057 0.000 0.862 113 N CB 1.082 39.590 38.487 0.035 0.000 1.333 113 N HN 0.770 nan 8.380 nan 0.000 0.523 114 P HA 0.091 nan 4.420 nan 0.000 0.269 114 P C -0.771 176.576 177.300 0.077 0.000 1.209 114 P CA -0.138 62.990 63.100 0.046 0.000 0.776 114 P CB 0.611 32.324 31.700 0.021 0.000 0.876 115 Y N 2.846 123.104 120.300 -0.069 0.000 2.624 115 Y HA 0.297 4.847 4.550 0.000 0.000 0.354 115 Y C 0.295 176.117 175.900 -0.128 0.000 1.051 115 Y CA -0.248 57.794 58.100 -0.096 0.000 1.377 115 Y CB -0.300 38.093 38.460 -0.113 0.000 1.168 115 Y HN 0.250 nan 8.280 nan 0.000 0.525 116 V N 4.130 123.871 119.914 -0.289 0.000 3.102 116 V HA 0.728 4.848 4.120 0.000 0.000 0.312 116 V C -2.951 172.867 176.094 -0.460 0.000 1.135 116 V CA -3.389 58.724 62.300 -0.311 0.000 1.022 116 V CB 2.048 33.767 31.823 -0.173 0.000 1.056 116 V HN 0.446 nan 8.190 nan 0.000 0.436 117 P HA 0.263 nan 4.420 nan 0.000 0.267 117 P C 0.484 177.287 177.300 -0.828 0.000 1.205 117 P CA 0.344 62.945 63.100 -0.832 0.000 0.765 117 P CB 0.960 31.888 31.700 -1.288 0.000 0.828 118 V N -0.060 119.466 119.914 -0.646 0.000 3.485 118 V HA 0.354 4.474 4.120 0.000 0.000 0.280 118 V C 0.036 175.787 176.094 -0.573 0.000 1.495 118 V CA 0.487 62.480 62.300 -0.511 0.000 1.018 118 V CB -0.417 31.088 31.823 -0.529 0.000 0.818 118 V HN 0.447 nan 8.190 nan 0.000 0.436 119 H N -0.131 118.935 119.070 -0.007 0.000 3.038 119 H HA 0.479 5.035 4.556 0.000 0.000 0.362 119 H C -1.941 173.480 175.328 0.154 0.000 1.167 119 H CA -0.880 55.268 56.048 0.167 0.000 1.197 119 H CB 2.303 32.100 29.762 0.059 0.000 1.840 119 H HN 0.246 nan 8.280 nan 0.000 0.540 120 F N 2.165 122.194 119.950 0.131 0.000 2.361 120 F HA 0.146 4.673 4.527 0.000 0.000 0.364 120 F C 0.833 176.603 175.800 -0.050 0.000 1.120 120 F CA -0.236 57.711 58.000 -0.089 0.000 1.102 120 F CB 0.670 39.238 39.000 -0.720 0.000 1.183 120 F HN 0.527 nan 8.300 nan 0.000 0.476 121 D N 3.592 123.809 120.400 -0.305 0.000 2.201 121 D HA 0.365 5.005 4.640 0.000 0.000 0.209 121 D C -0.073 176.127 176.300 -0.166 0.000 0.961 121 D CA 1.222 55.120 54.000 -0.169 0.000 0.861 121 D CB 0.479 41.181 40.800 -0.164 0.000 0.997 121 D HN 0.602 nan 8.370 nan 0.000 0.486 122 A N -1.227 121.357 122.820 -0.394 0.000 2.515 122 A HA 0.573 4.893 4.320 0.000 0.000 0.292 122 A C -1.512 175.944 177.584 -0.213 0.000 1.065 122 A CA -0.258 51.681 52.037 -0.164 0.000 0.641 122 A CB 0.720 19.671 19.000 -0.082 0.000 1.306 122 A HN 0.185 nan 8.150 nan 0.000 0.441 123 S N -0.437 115.284 115.700 0.035 0.000 2.557 123 S HA 0.818 5.289 4.470 0.000 0.000 0.291 123 S C -0.283 174.362 174.600 0.075 0.000 1.116 123 S CA 0.028 58.282 58.200 0.092 0.000 0.992 123 S CB 0.854 64.188 63.200 0.224 0.000 1.028 123 S HN 2.246 nan 8.310 nan 0.000 0.484 124 V N 0.000 119.966 119.914 0.087 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.854 31.823 0.052 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556