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 1rnz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA 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 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 E N 3.267 123.475 120.200 0.013 0.000 2.384 2 E HA 0.065 4.418 4.350 0.005 0.000 0.266 2 E C -0.398 176.216 176.600 0.025 0.000 1.012 2 E CA 0.257 56.667 56.400 0.018 0.000 0.901 2 E CB 0.735 30.444 29.700 0.016 0.000 0.967 2 E HN 0.330 nan 8.360 nan 0.000 0.435 3 T N 1.247 115.819 114.554 0.029 0.000 2.813 3 T HA 0.271 4.624 4.350 0.005 0.000 0.297 3 T C 1.196 175.925 174.700 0.048 0.000 1.036 3 T CA -0.187 61.933 62.100 0.033 0.000 1.044 3 T CB 1.493 70.379 68.868 0.031 0.000 0.993 3 T HN 0.512 nan 8.240 nan 0.000 0.535 4 A N 1.358 124.208 122.820 0.050 0.000 1.933 4 A HA 0.179 4.502 4.320 0.005 0.000 0.218 4 A C 2.638 180.285 177.584 0.106 0.000 1.175 4 A CA 1.732 53.813 52.037 0.074 0.000 0.628 4 A CB -1.492 17.543 19.000 0.059 0.000 0.814 4 A HN 1.233 nan 8.150 nan 0.000 0.444 5 A N -0.253 122.612 122.820 0.074 0.000 1.898 5 A HA 0.218 4.541 4.320 0.005 0.000 0.216 5 A C 2.463 180.130 177.584 0.139 0.000 1.181 5 A CA 1.883 53.971 52.037 0.084 0.000 0.620 5 A CB -0.881 18.136 19.000 0.030 0.000 0.819 5 A HN 1.012 nan 8.150 nan 0.000 0.442 6 A N -0.307 122.570 122.820 0.096 0.000 1.968 6 A HA -0.093 4.230 4.320 0.005 0.000 0.217 6 A C 2.089 179.725 177.584 0.087 0.000 1.169 6 A CA 1.830 53.917 52.037 0.085 0.000 0.638 6 A CB -0.376 18.654 19.000 0.051 0.000 0.812 6 A HN 0.546 nan 8.150 nan 0.000 0.446 7 K N -1.361 119.093 120.400 0.090 0.000 2.097 7 K HA -0.130 4.193 4.320 0.005 0.000 0.205 7 K C 1.731 178.370 176.600 0.065 0.000 1.050 7 K CA 1.489 57.810 56.287 0.057 0.000 0.938 7 K CB -0.324 32.211 32.500 0.059 0.000 0.718 7 K HN 0.403 nan 8.250 nan 0.000 0.442 8 F N 2.140 122.119 119.950 0.048 0.000 2.102 8 F HA -0.156 4.374 4.527 0.005 0.000 0.298 8 F C 1.756 177.608 175.800 0.086 0.000 1.105 8 F CA 1.766 59.845 58.000 0.132 0.000 1.239 8 F CB -0.038 39.045 39.000 0.137 0.000 0.991 8 F HN 0.115 nan 8.300 nan 0.000 0.474 9 E N 0.000 120.342 120.200 0.236 0.000 2.058 9 E HA -0.276 4.077 4.350 0.005 0.000 0.194 9 E C 2.345 178.925 176.600 -0.034 0.000 0.997 9 E CA 1.421 57.894 56.400 0.121 0.000 0.801 9 E CB -0.334 29.455 29.700 0.149 0.000 0.746 9 E HN 0.383 nan 8.360 nan 0.000 0.450 10 R N 0.926 121.400 120.500 -0.043 0.000 2.073 10 R HA -0.191 4.152 4.340 0.005 0.000 0.234 10 R C 2.212 178.411 176.300 -0.169 0.000 1.134 10 R CA 1.790 57.848 56.100 -0.069 0.000 0.952 10 R CB 0.023 30.291 30.300 -0.052 0.000 0.850 10 R HN 0.219 nan 8.270 nan 0.000 0.433 11 Q N -1.487 118.090 119.800 -0.372 0.000 2.245 11 Q HA -0.090 4.253 4.340 0.005 0.000 0.201 11 Q C 1.063 176.414 176.000 -1.081 0.000 0.955 11 Q CA 0.876 56.253 55.803 -0.709 0.000 0.870 11 Q CB 0.336 28.498 28.738 -0.961 0.000 0.945 11 Q HN 0.606 nan 8.270 nan 0.000 0.461 12 H N -1.748 116.970 119.070 -0.587 0.000 3.170 12 H HA 0.245 4.804 4.556 0.005 0.000 0.264 12 H C 0.103 175.258 175.328 -0.288 0.000 1.113 12 H CA -0.015 55.629 56.048 -0.673 0.000 1.194 12 H CB 0.811 29.980 29.762 -0.988 0.000 1.553 12 H HN 0.106 nan 8.280 nan 0.000 0.538 13 M N 1.583 121.163 119.600 -0.033 0.000 2.157 13 M HA 0.183 4.666 4.480 0.005 0.000 0.354 13 M C -0.322 176.055 176.300 0.128 0.000 1.170 13 M CA -0.203 55.140 55.300 0.070 0.000 1.060 13 M CB 1.338 33.990 32.600 0.086 0.000 1.615 13 M HN -0.024 nan 8.290 nan 0.000 0.460 14 D N 1.351 121.815 120.400 0.107 0.000 2.552 14 D HA 0.292 4.935 4.640 0.005 0.000 0.285 14 D C -0.046 176.348 176.300 0.158 0.000 1.206 14 D CA -0.051 54.019 54.000 0.117 0.000 0.826 14 D CB 0.670 41.544 40.800 0.123 0.000 1.179 14 D HN 0.418 nan 8.370 nan 0.000 0.508 15 S N -0.403 115.366 115.700 0.115 0.000 2.603 15 S HA -0.080 4.393 4.470 0.005 0.000 0.220 15 S C 1.930 176.590 174.600 0.100 0.000 0.967 15 S CA 0.556 58.824 58.200 0.114 0.000 0.920 15 S CB 0.100 63.350 63.200 0.083 0.000 0.773 15 S HN 0.527 nan 8.310 nan 0.000 0.529 16 S N 1.562 117.318 115.700 0.093 0.000 2.453 16 S HA -0.027 4.446 4.470 0.005 0.000 0.231 16 S C 1.005 175.637 174.600 0.052 0.000 1.005 16 S CA 0.577 58.813 58.200 0.060 0.000 0.949 16 S CB -0.533 62.691 63.200 0.041 0.000 0.774 16 S HN 0.554 nan 8.310 nan 0.000 0.510 17 T N -0.755 113.846 114.554 0.078 0.000 2.908 17 T HA 0.613 4.966 4.350 0.005 0.000 0.290 17 T C 0.780 175.428 174.700 -0.087 0.000 1.034 17 T CA -0.147 61.941 62.100 -0.020 0.000 1.010 17 T CB 1.879 70.703 68.868 -0.072 0.000 1.068 17 T HN 0.163 nan 8.240 nan 0.000 0.481 18 S N 0.652 116.259 115.700 -0.154 0.000 2.501 18 S HA 0.555 5.028 4.470 0.005 0.000 0.220 18 S C 0.771 175.172 174.600 -0.331 0.000 0.997 18 S CA 0.020 58.134 58.200 -0.143 0.000 0.919 18 S CB -0.314 62.837 63.200 -0.080 0.000 0.778 18 S HN 1.575 nan 8.310 nan 0.000 0.523 19 A N 0.156 122.628 122.820 -0.580 0.000 2.590 19 A HA 0.731 5.054 4.320 0.005 0.000 0.294 19 A C -0.718 176.448 177.584 -0.696 0.000 1.046 19 A CA -0.461 51.161 52.037 -0.691 0.000 0.684 19 A CB 0.170 18.986 19.000 -0.307 0.000 1.279 19 A HN 0.977 nan 8.150 nan 0.000 0.415 20 A N 0.992 123.374 122.820 -0.731 0.000 2.484 20 A HA 0.511 4.834 4.320 0.005 0.000 0.268 20 A C 1.105 178.506 177.584 -0.306 0.000 1.114 20 A CA 0.496 52.108 52.037 -0.710 0.000 0.780 20 A CB -0.423 18.151 19.000 -0.710 0.000 1.061 20 A HN 1.765 nan 8.150 nan 0.000 0.505 21 S N 1.616 117.203 115.700 -0.187 0.000 2.475 21 S HA 0.089 4.562 4.470 0.005 0.000 0.224 21 S C 0.984 175.562 174.600 -0.037 0.000 1.042 21 S CA 0.441 58.584 58.200 -0.094 0.000 0.935 21 S CB -0.265 62.890 63.200 -0.076 0.000 0.801 21 S HN 1.071 nan 8.310 nan 0.000 0.509 22 S N 1.581 117.286 115.700 0.008 0.000 2.664 22 S HA 0.530 5.003 4.470 0.005 0.000 0.304 22 S C 0.699 175.335 174.600 0.060 0.000 1.099 22 S CA -0.196 58.023 58.200 0.033 0.000 1.003 22 S CB 1.567 64.794 63.200 0.045 0.000 1.092 22 S HN 0.276 nan 8.310 nan 0.000 0.525 23 S N -0.155 115.577 115.700 0.052 0.000 2.607 23 S HA 0.081 4.554 4.470 0.005 0.000 0.224 23 S C 0.827 175.479 174.600 0.088 0.000 0.969 23 S CA -0.018 58.223 58.200 0.068 0.000 0.927 23 S CB -0.721 62.509 63.200 0.050 0.000 0.772 23 S HN 0.747 nan 8.310 nan 0.000 0.533 24 N N -0.036 118.714 118.700 0.083 0.000 2.236 24 N HA 0.098 4.841 4.740 0.005 0.000 0.196 24 N C 0.914 176.463 175.510 0.064 0.000 1.114 24 N CA -0.029 53.060 53.050 0.066 0.000 0.859 24 N CB 0.015 38.523 38.487 0.034 0.000 0.982 24 N HN 0.530 nan 8.380 nan 0.000 0.493 25 Y N 1.365 121.650 120.300 -0.025 0.000 2.081 25 Y HA -0.335 4.218 4.550 0.006 0.000 0.280 25 Y C 2.485 178.335 175.900 -0.083 0.000 1.163 25 Y CA 1.806 59.867 58.100 -0.064 0.000 1.135 25 Y CB -0.491 37.932 38.460 -0.062 0.000 0.970 25 Y HN 0.074 nan 8.280 nan 0.000 0.498 26 c N 0.693 119.355 118.600 0.102 0.000 2.432 26 c HA -0.204 4.369 4.570 0.005 0.000 0.277 26 c C 2.458 176.467 174.090 -0.136 0.000 1.249 26 c CA 1.667 57.982 56.329 -0.023 0.000 1.725 26 c CB -1.690 40.906 42.510 0.143 0.000 2.028 26 c HN 0.679 nan 8.230 nan 0.000 0.477 27 N N 0.202 118.908 118.700 0.010 0.000 2.104 27 N HA -0.203 4.540 4.740 0.005 0.000 0.190 27 N C 1.822 177.286 175.510 -0.076 0.000 1.024 27 N CA 1.292 54.367 53.050 0.043 0.000 0.853 27 N CB -0.189 38.349 38.487 0.086 0.000 1.008 27 N HN 0.664 nan 8.380 nan 0.000 0.424 28 Q N -0.203 119.505 119.800 -0.152 0.000 2.083 28 Q HA 0.006 4.349 4.340 0.005 0.000 0.198 28 Q C 1.851 177.678 176.000 -0.289 0.000 0.969 28 Q CA 0.965 56.653 55.803 -0.192 0.000 0.838 28 Q CB 0.058 28.674 28.738 -0.204 0.000 0.900 28 Q HN 0.363 nan 8.270 nan 0.000 0.436 29 M N -0.275 119.026 119.600 -0.497 0.000 2.200 29 M HA -0.026 4.457 4.480 0.005 0.000 0.265 29 M C 1.956 178.080 176.300 -0.293 0.000 1.066 29 M CA 1.135 56.084 55.300 -0.585 0.000 1.127 29 M CB -0.433 31.418 32.600 -1.248 0.000 1.379 29 M HN 0.310 nan 8.290 nan 0.000 0.420 30 M N -0.397 119.059 119.600 -0.240 0.000 2.296 30 M HA -0.154 4.329 4.480 0.005 0.000 0.265 30 M C 2.008 178.250 176.300 -0.096 0.000 1.064 30 M CA 1.346 56.543 55.300 -0.172 0.000 1.109 30 M CB -1.074 31.242 32.600 -0.473 0.000 1.396 30 M HN 0.262 nan 8.290 nan 0.000 0.430 31 K N 0.240 120.585 120.400 -0.092 0.000 2.044 31 K HA -0.068 4.255 4.320 0.005 0.000 0.204 31 K C 2.039 178.608 176.600 -0.051 0.000 1.049 31 K CA 1.519 57.783 56.287 -0.039 0.000 0.945 31 K CB 0.079 32.561 32.500 -0.029 0.000 0.724 31 K HN 0.321 nan 8.250 nan 0.000 0.440 32 S N 0.260 115.906 115.700 -0.089 0.000 2.515 32 S HA 0.010 4.483 4.470 0.005 0.000 0.231 32 S C 1.443 176.005 174.600 -0.064 0.000 0.987 32 S CA 0.384 58.537 58.200 -0.079 0.000 0.936 32 S CB 0.024 63.160 63.200 -0.107 0.000 0.766 32 S HN 0.174 nan 8.310 nan 0.000 0.528 33 R N 1.399 121.866 120.500 -0.056 0.000 2.393 33 R HA 0.276 4.619 4.340 0.005 0.000 0.244 33 R C -0.135 176.147 176.300 -0.031 0.000 0.920 33 R CA -0.041 56.042 56.100 -0.028 0.000 1.076 33 R CB -0.848 29.466 30.300 0.024 0.000 1.119 33 R HN 0.429 nan 8.270 nan 0.000 0.524 34 N N 0.696 119.380 118.700 -0.027 0.000 2.754 34 N HA -0.182 4.561 4.740 0.005 0.000 0.248 34 N C 0.224 175.723 175.510 -0.017 0.000 1.093 34 N CA 0.519 53.560 53.050 -0.015 0.000 0.699 34 N CB -1.529 36.950 38.487 -0.014 0.000 1.016 34 N HN 0.279 nan 8.380 nan 0.000 0.552 35 L N -0.385 120.824 121.223 -0.023 0.000 2.607 35 L HA 0.106 4.449 4.340 0.005 0.000 0.228 35 L C 1.521 178.407 176.870 0.025 0.000 1.123 35 L CA 1.060 55.883 54.840 -0.029 0.000 0.890 35 L CB 0.181 42.192 42.059 -0.080 0.000 1.103 35 L HN 0.290 nan 8.230 nan 0.000 0.468 36 T N -5.881 108.712 114.554 0.065 0.000 3.252 36 T HA 0.201 4.553 4.350 0.005 0.000 0.286 36 T C 1.176 175.986 174.700 0.182 0.000 1.013 36 T CA -0.491 61.702 62.100 0.155 0.000 0.914 36 T CB 0.349 69.338 68.868 0.203 0.000 1.131 36 T HN 0.026 nan 8.240 nan 0.000 0.529 37 K N 1.634 122.088 120.400 0.089 0.000 1.965 37 K HA -0.007 4.316 4.320 0.005 0.000 0.214 37 K C 1.509 178.130 176.600 0.036 0.000 1.042 37 K CA 1.536 57.874 56.287 0.085 0.000 0.950 37 K CB -0.068 32.449 32.500 0.029 0.000 0.733 37 K HN 0.236 nan 8.250 nan 0.000 0.441 38 D N 0.553 120.898 120.400 -0.093 0.000 2.333 38 D HA -0.004 4.639 4.640 0.005 0.000 0.208 38 D C 0.221 176.152 176.300 -0.616 0.000 0.984 38 D CA 0.550 54.412 54.000 -0.230 0.000 0.873 38 D CB 0.494 41.211 40.800 -0.138 0.000 0.935 38 D HN 0.247 nan 8.370 nan 0.000 0.521 39 R N -1.865 118.314 120.500 -0.535 0.000 2.764 39 R HA 0.365 4.708 4.340 0.005 0.000 0.276 39 R C -1.495 174.726 176.300 -0.132 0.000 1.021 39 R CA -0.737 54.991 56.100 -0.620 0.000 0.870 39 R CB 0.444 30.542 30.300 -0.337 0.000 1.293 39 R HN -0.221 nan 8.270 nan 0.000 0.469 40 c N 1.337 119.949 118.600 0.020 0.000 2.303 40 c HA 0.430 5.002 4.570 0.005 0.000 0.341 40 c C 0.041 174.214 174.090 0.138 0.000 1.244 40 c CA -0.418 56.012 56.329 0.169 0.000 1.765 40 c CB 0.010 42.597 42.510 0.129 0.000 2.379 40 c HN 0.643 nan 8.230 nan 0.000 0.530 41 K N 5.558 126.071 120.400 0.187 0.000 2.412 41 K HA 0.095 4.418 4.320 0.005 0.000 0.284 41 K C -1.124 175.607 176.600 0.219 0.000 1.046 41 K CA -0.876 55.486 56.287 0.125 0.000 0.999 41 K CB 0.952 33.483 32.500 0.052 0.000 0.941 41 K HN 0.426 nan 8.250 nan 0.000 0.474 42 P HA -0.110 nan 4.420 nan 0.000 0.216 42 P C -0.092 177.309 177.300 0.168 0.000 1.153 42 P CA 0.758 63.930 63.100 0.120 0.000 0.848 42 P CB 0.300 32.034 31.700 0.057 0.000 0.787 43 V N -0.283 119.704 119.914 0.122 0.000 2.841 43 V HA 0.511 4.633 4.120 0.005 0.000 0.310 43 V C -0.780 175.315 176.094 0.003 0.000 1.090 43 V CA -0.582 61.771 62.300 0.089 0.000 0.930 43 V CB 1.898 33.757 31.823 0.059 0.000 1.014 43 V HN 0.027 nan 8.190 nan 0.000 0.425 44 N N 1.042 119.699 118.700 -0.072 0.000 2.431 44 N HA 0.566 5.309 4.740 0.005 0.000 0.275 44 N C -1.251 174.041 175.510 -0.362 0.000 1.091 44 N CA -0.260 52.639 53.050 -0.252 0.000 0.922 44 N CB 2.371 40.625 38.487 -0.389 0.000 1.666 44 N HN 0.631 nan 8.380 nan 0.000 0.484 45 T N 2.608 116.847 114.554 -0.525 0.000 2.797 45 T HA 0.514 4.867 4.350 0.005 0.000 0.279 45 T C -0.939 173.344 174.700 -0.695 0.000 0.991 45 T CA -0.158 61.579 62.100 -0.605 0.000 0.979 45 T CB 0.221 68.486 68.868 -1.005 0.000 0.943 45 T HN 0.242 nan 8.240 nan 0.000 0.444 46 F N 1.774 121.565 119.950 -0.265 0.000 2.443 46 F HA 0.567 5.097 4.527 0.004 0.000 0.335 46 F C 0.102 175.659 175.800 -0.405 0.000 1.104 46 F CA -0.927 56.908 58.000 -0.275 0.000 1.013 46 F CB 1.414 40.327 39.000 -0.145 0.000 1.136 46 F HN 0.180 nan 8.300 nan 0.000 0.470 47 V N 3.395 123.208 119.914 -0.168 0.000 2.435 47 V HA 0.251 4.373 4.120 0.005 0.000 0.290 47 V C -0.197 175.747 176.094 -0.249 0.000 1.030 47 V CA -0.837 61.366 62.300 -0.162 0.000 0.881 47 V CB 1.199 33.046 31.823 0.041 0.000 0.983 47 V HN 0.632 nan 8.190 nan 0.000 0.445 48 H N 4.015 123.131 119.070 0.077 0.000 2.423 48 H HA 0.509 5.068 4.556 0.005 0.000 0.227 48 H C -0.330 175.026 175.328 0.046 0.000 1.596 48 H CA -0.237 55.841 56.048 0.050 0.000 1.207 48 H CB 0.413 30.175 29.762 -0.000 0.000 1.595 48 H HN 0.633 nan 8.280 nan 0.000 0.534 49 E N 0.716 120.988 120.200 0.120 0.000 2.433 49 E HA 0.220 4.573 4.350 0.005 0.000 0.273 49 E C -0.031 176.621 176.600 0.088 0.000 0.950 49 E CA -0.773 55.685 56.400 0.096 0.000 0.796 49 E CB 1.996 31.747 29.700 0.084 0.000 1.330 49 E HN 0.367 nan 8.360 nan 0.000 0.455 50 S N 0.074 115.818 115.700 0.073 0.000 2.593 50 S HA 0.059 4.532 4.470 0.005 0.000 0.269 50 S C 1.174 175.819 174.600 0.074 0.000 1.334 50 S CA -0.519 57.721 58.200 0.067 0.000 1.015 50 S CB 0.628 63.859 63.200 0.052 0.000 0.912 50 S HN 0.523 nan 8.310 nan 0.000 0.541 51 L N 2.312 123.581 121.223 0.076 0.000 2.046 51 L HA 0.040 4.383 4.340 0.005 0.000 0.208 51 L C 2.616 179.522 176.870 0.059 0.000 1.077 51 L CA 2.419 57.310 54.840 0.085 0.000 0.747 51 L CB -1.646 40.461 42.059 0.080 0.000 0.896 51 L HN 0.957 nan 8.230 nan 0.000 0.432 52 A N -0.778 122.068 122.820 0.043 0.000 1.908 52 A HA -0.247 4.076 4.320 0.005 0.000 0.218 52 A C 1.991 179.589 177.584 0.024 0.000 1.181 52 A CA 2.027 54.081 52.037 0.028 0.000 0.627 52 A CB -0.896 18.120 19.000 0.026 0.000 0.818 52 A HN 0.535 nan 8.150 nan 0.000 0.445 53 D N -0.587 119.834 120.400 0.035 0.000 2.144 53 D HA -0.069 4.574 4.640 0.005 0.000 0.200 53 D C 1.993 178.309 176.300 0.027 0.000 0.978 53 D CA 1.222 55.242 54.000 0.033 0.000 0.833 53 D CB -0.279 40.548 40.800 0.045 0.000 0.961 53 D HN 0.228 nan 8.370 nan 0.000 0.470 54 V N 0.549 120.492 119.914 0.049 0.000 2.379 54 V HA -0.203 3.920 4.120 0.005 0.000 0.245 54 V C 2.387 178.469 176.094 -0.021 0.000 1.044 54 V CA 1.396 63.729 62.300 0.055 0.000 1.036 54 V CB -0.444 31.471 31.823 0.153 0.000 0.664 54 V HN 0.172 nan 8.190 nan 0.000 0.453 55 Q N -0.085 119.698 119.800 -0.028 0.000 2.124 55 Q HA -0.172 4.171 4.340 0.005 0.000 0.202 55 Q C 2.333 178.272 176.000 -0.102 0.000 0.977 55 Q CA 1.678 57.429 55.803 -0.086 0.000 0.850 55 Q CB -0.399 28.309 28.738 -0.050 0.000 0.901 55 Q HN 0.673 nan 8.270 nan 0.000 0.429 56 A N 0.194 122.975 122.820 -0.064 0.000 2.125 56 A HA -0.110 4.212 4.320 0.005 0.000 0.219 56 A C 2.175 179.688 177.584 -0.119 0.000 1.156 56 A CA 0.921 52.918 52.037 -0.068 0.000 0.671 56 A CB -0.393 18.593 19.000 -0.025 0.000 0.794 56 A HN 0.219 nan 8.150 nan 0.000 0.459 57 V N -1.036 118.796 119.914 -0.137 0.000 2.594 57 V HA -0.286 3.836 4.120 0.005 0.000 0.253 57 V C 2.285 178.216 176.094 -0.271 0.000 1.069 57 V CA 1.758 63.955 62.300 -0.173 0.000 1.082 57 V CB -1.071 30.681 31.823 -0.118 0.000 0.680 57 V HN 0.712 nan 8.190 nan 0.000 0.469 58 c N 0.795 119.173 118.600 -0.371 0.000 2.466 58 c HA -0.025 4.548 4.570 0.005 0.000 0.283 58 c C 2.418 176.087 174.090 -0.702 0.000 1.472 58 c CA 1.089 56.989 56.329 -0.714 0.000 1.765 58 c CB -1.601 40.601 42.510 -0.513 0.000 1.724 58 c HN 0.730 nan 8.230 nan 0.000 0.560 59 S N -1.588 113.905 115.700 -0.345 0.000 2.663 59 S HA 0.225 4.698 4.470 0.005 0.000 0.243 59 S C 0.328 174.871 174.600 -0.095 0.000 1.009 59 S CA -0.405 57.691 58.200 -0.173 0.000 0.988 59 S CB 0.019 63.173 63.200 -0.076 0.000 0.896 59 S HN 0.692 nan 8.310 nan 0.000 0.502 60 Q N 1.072 120.765 119.800 -0.180 0.000 3.042 60 Q HA 0.419 4.762 4.340 0.005 0.000 0.201 60 Q C -0.573 175.365 176.000 -0.103 0.000 1.156 60 Q CA -0.850 54.697 55.803 -0.428 0.000 0.440 60 Q CB 0.117 28.321 28.738 -0.889 0.000 5.406 60 Q HN 0.150 nan 8.270 nan 0.000 0.316 61 K N 2.326 122.613 120.400 -0.189 0.000 2.363 61 K HA 0.020 4.342 4.320 0.005 0.000 0.289 61 K C -0.520 176.084 176.600 0.007 0.000 1.063 61 K CA 0.260 56.583 56.287 0.060 0.000 0.967 61 K CB -0.258 32.293 32.500 0.085 0.000 0.987 61 K HN 0.372 nan 8.250 nan 0.000 0.473 62 N N 4.150 122.827 118.700 -0.038 0.000 2.431 62 N HA 0.125 4.868 4.740 0.005 0.000 0.265 62 N C -0.646 174.709 175.510 -0.259 0.000 1.184 62 N CA -0.268 52.567 53.050 -0.357 0.000 0.943 62 N CB 0.451 38.802 38.487 -0.227 0.000 1.080 62 N HN 0.345 nan 8.380 nan 0.000 0.477 63 V N 0.512 120.235 119.914 -0.318 0.000 3.141 63 V HA 0.827 4.950 4.120 0.005 0.000 0.312 63 V C -0.083 175.904 176.094 -0.179 0.000 1.157 63 V CA -1.244 60.944 62.300 -0.187 0.000 1.041 63 V CB 0.966 32.706 31.823 -0.138 0.000 1.071 63 V HN 0.642 nan 8.190 nan 0.000 0.441 64 A N 0.163 122.915 122.820 -0.114 0.000 2.371 64 A HA 0.616 4.939 4.320 0.005 0.000 0.257 64 A C 0.317 177.856 177.584 -0.075 0.000 1.089 64 A CA -0.150 51.834 52.037 -0.089 0.000 0.794 64 A CB 0.067 19.032 19.000 -0.059 0.000 1.029 64 A HN 1.138 nan 8.150 nan 0.000 0.488 65 c N 1.073 119.639 118.600 -0.057 0.000 2.520 65 c HA 0.263 4.836 4.570 0.005 0.000 0.376 65 c C 2.016 176.101 174.090 -0.008 0.000 1.268 65 c CA -0.565 55.751 56.329 -0.021 0.000 2.414 65 c CB 0.602 43.110 42.510 -0.002 0.000 2.521 65 c HN 1.023 nan 8.230 nan 0.000 0.618 66 K N 1.405 121.816 120.400 0.018 0.000 2.152 66 K HA -0.158 4.165 4.320 0.005 0.000 0.206 66 K C 1.397 178.001 176.600 0.007 0.000 1.048 66 K CA 1.808 58.104 56.287 0.015 0.000 0.933 66 K CB -0.223 32.298 32.500 0.035 0.000 0.721 66 K HN 0.774 nan 8.250 nan 0.000 0.447 67 N N -0.299 118.403 118.700 0.003 0.000 2.521 67 N HA -0.043 4.700 4.740 0.005 0.000 0.188 67 N C 1.008 176.506 175.510 -0.020 0.000 1.146 67 N CA 1.099 54.141 53.050 -0.014 0.000 0.893 67 N CB 0.258 38.722 38.487 -0.038 0.000 0.975 67 N HN 0.230 nan 8.380 nan 0.000 0.451 68 G N -1.213 107.575 108.800 -0.021 0.000 2.195 68 G HA2 -0.317 3.646 3.960 0.005 0.000 0.246 68 G HA3 -0.317 3.646 3.960 0.005 0.000 0.246 68 G C -0.166 174.715 174.900 -0.030 0.000 0.984 68 G CA 0.230 45.316 45.100 -0.024 0.000 0.633 68 G HN 0.522 nan 8.290 nan 0.000 0.525 69 Q N 0.167 119.946 119.800 -0.035 0.000 2.443 69 Q HA 0.509 4.852 4.340 0.005 0.000 0.232 69 Q C 1.250 177.222 176.000 -0.047 0.000 1.026 69 Q CA 0.652 56.433 55.803 -0.036 0.000 0.924 69 Q CB 0.599 29.314 28.738 -0.039 0.000 1.256 69 Q HN 0.462 nan 8.270 nan 0.000 0.519 70 T N -2.709 111.817 114.554 -0.046 0.000 3.248 70 T HA 0.143 4.496 4.350 0.005 0.000 0.271 70 T C 0.028 174.667 174.700 -0.101 0.000 1.005 70 T CA -0.415 61.639 62.100 -0.078 0.000 0.902 70 T CB -0.825 68.006 68.868 -0.062 0.000 1.102 70 T HN 0.725 nan 8.240 nan 0.000 0.548 71 N N -0.249 118.416 118.700 -0.059 0.000 2.380 71 N HA 0.323 5.066 4.740 0.005 0.000 0.255 71 N C -0.284 175.191 175.510 -0.057 0.000 1.158 71 N CA -0.647 52.410 53.050 0.012 0.000 0.878 71 N CB 0.018 38.582 38.487 0.128 0.000 1.138 71 N HN 0.177 nan 8.380 nan 0.000 0.509 72 c N 0.614 119.061 118.600 -0.256 0.000 2.370 72 c HA 0.493 5.065 4.570 0.005 0.000 0.354 72 c C -0.805 172.938 174.090 -0.578 0.000 1.218 72 c CA -0.277 55.918 56.329 -0.223 0.000 2.154 72 c CB -0.395 42.035 42.510 -0.134 0.000 2.391 72 c HN 0.430 nan 8.230 nan 0.000 0.540 73 Y N 0.826 121.062 120.300 -0.107 0.000 2.457 73 Y HA 0.480 5.033 4.550 0.005 0.000 0.343 73 Y C -0.050 175.760 175.900 -0.149 0.000 0.994 73 Y CA -0.483 57.546 58.100 -0.118 0.000 1.031 73 Y CB 1.215 39.596 38.460 -0.132 0.000 1.246 73 Y HN 0.611 nan 8.280 nan 0.000 0.449 74 Q N 2.105 121.886 119.800 -0.032 0.000 2.293 74 Q HA 0.512 4.855 4.340 0.005 0.000 0.261 74 Q C -0.618 175.339 176.000 -0.072 0.000 0.960 74 Q CA -0.856 54.912 55.803 -0.057 0.000 0.882 74 Q CB 1.229 29.925 28.738 -0.071 0.000 1.275 74 Q HN 0.799 nan 8.270 nan 0.000 0.445 75 S N 3.092 118.781 115.700 -0.018 0.000 2.560 75 S HA 0.037 4.510 4.470 0.005 0.000 0.284 75 S C 0.375 175.056 174.600 0.135 0.000 1.327 75 S CA -0.329 57.863 58.200 -0.014 0.000 1.055 75 S CB 0.336 63.568 63.200 0.052 0.000 0.868 75 S HN 0.663 nan 8.310 nan 0.000 0.506 76 Y N 2.039 122.422 120.300 0.138 0.000 2.242 76 Y HA 0.023 4.576 4.550 0.005 0.000 0.291 76 Y C 1.880 177.919 175.900 0.233 0.000 1.137 76 Y CA 0.714 58.898 58.100 0.141 0.000 1.181 76 Y CB -0.869 37.641 38.460 0.084 0.000 0.989 76 Y HN 0.883 nan 8.280 nan 0.000 0.527 77 S N -1.049 114.840 115.700 0.315 0.000 2.739 77 S HA 0.542 5.014 4.470 0.005 0.000 0.306 77 S C 0.088 174.644 174.600 -0.073 0.000 1.115 77 S CA -0.529 57.761 58.200 0.150 0.000 0.985 77 S CB 1.659 64.915 63.200 0.094 0.000 1.133 77 S HN 0.200 nan 8.310 nan 0.000 0.541 78 T N -0.603 113.797 114.554 -0.257 0.000 2.882 78 T HA 0.631 4.984 4.350 0.005 0.000 0.287 78 T C -0.117 174.521 174.700 -0.103 0.000 1.014 78 T CA -0.673 61.228 62.100 -0.332 0.000 1.049 78 T CB 0.125 68.813 68.868 -0.300 0.000 1.001 78 T HN 0.668 nan 8.240 nan 0.000 0.525 79 M N 1.448 121.016 119.600 -0.053 0.000 2.619 79 M HA 0.403 4.886 4.480 0.005 0.000 0.297 79 M C 0.069 176.393 176.300 0.041 0.000 1.229 79 M CA -0.937 54.373 55.300 0.016 0.000 0.860 79 M CB 2.639 35.269 32.600 0.050 0.000 1.741 79 M HN 0.757 nan 8.290 nan 0.000 0.462 80 S N 2.672 118.415 115.700 0.072 0.000 2.505 80 S HA 0.621 5.094 4.470 0.005 0.000 0.276 80 S C -0.696 174.006 174.600 0.169 0.000 1.274 80 S CA -0.565 57.702 58.200 0.111 0.000 1.053 80 S CB -0.238 63.039 63.200 0.129 0.000 0.919 80 S HN 0.536 nan 8.310 nan 0.000 0.490 81 I N 1.561 122.223 120.570 0.154 0.000 3.095 81 I HA 0.709 4.882 4.170 0.005 0.000 0.310 81 I C -0.956 175.234 176.117 0.123 0.000 1.196 81 I CA -0.778 60.581 61.300 0.099 0.000 0.985 81 I CB 2.456 40.492 38.000 0.060 0.000 1.250 81 I HN 0.352 nan 8.210 nan 0.000 0.446 82 T N 1.799 116.406 114.554 0.088 0.000 2.840 82 T HA 0.313 4.666 4.350 0.005 0.000 0.287 82 T C -1.215 173.553 174.700 0.114 0.000 0.991 82 T CA -0.180 61.998 62.100 0.131 0.000 0.964 82 T CB 1.162 70.136 68.868 0.177 0.000 0.954 82 T HN 0.783 nan 8.240 nan 0.000 0.438 83 D N 1.726 122.177 120.400 0.086 0.000 2.249 83 D HA 0.406 5.048 4.640 0.005 0.000 0.246 83 D C -0.691 175.680 176.300 0.117 0.000 1.114 83 D CA -0.317 53.719 54.000 0.060 0.000 0.854 83 D CB 0.522 41.354 40.800 0.053 0.000 1.132 83 D HN 0.456 nan 8.370 nan 0.000 0.461 84 c N 4.751 123.418 118.600 0.111 0.000 2.298 84 c HA 0.665 5.238 4.570 0.005 0.000 0.323 84 c C -0.055 174.169 174.090 0.223 0.000 1.284 84 c CA -0.763 55.666 56.329 0.166 0.000 1.577 84 c CB -0.011 42.545 42.510 0.078 0.000 2.249 84 c HN 0.650 nan 8.230 nan 0.000 0.497 85 R N 1.959 122.651 120.500 0.320 0.000 2.574 85 R HA 0.311 4.654 4.340 0.005 0.000 0.288 85 R C -0.585 175.830 176.300 0.191 0.000 1.004 85 R CA -0.363 55.891 56.100 0.256 0.000 0.895 85 R CB 1.152 31.530 30.300 0.131 0.000 1.191 85 R HN 0.802 nan 8.270 nan 0.000 0.444 86 E N 1.729 121.929 120.200 0.000 0.000 2.414 86 E HA -0.007 4.346 4.350 0.005 0.000 0.263 86 E C -0.117 176.403 176.600 -0.133 0.000 1.000 86 E CA 0.513 56.724 56.400 -0.316 0.000 0.914 86 E CB 0.862 30.388 29.700 -0.291 0.000 0.948 86 E HN 0.609 nan 8.360 nan 0.000 0.444 87 T N -0.271 114.195 114.554 -0.146 0.000 2.874 87 T HA 0.250 4.603 4.350 0.005 0.000 0.281 87 T C 1.363 176.024 174.700 -0.064 0.000 0.994 87 T CA -0.421 61.639 62.100 -0.066 0.000 1.015 87 T CB 1.524 70.365 68.868 -0.046 0.000 1.028 87 T HN 0.478 nan 8.240 nan 0.000 0.523 88 G N 0.412 109.191 108.800 -0.035 0.000 2.462 88 G HA2 -0.152 3.811 3.960 0.005 0.000 0.220 88 G HA3 -0.152 3.811 3.960 0.005 0.000 0.220 88 G C 1.272 176.152 174.900 -0.032 0.000 1.121 88 G CA 0.721 45.804 45.100 -0.028 0.000 0.758 88 G HN 0.938 nan 8.290 nan 0.000 0.559 89 S N -0.497 115.180 115.700 -0.037 0.000 2.622 89 S HA 0.409 4.882 4.470 0.005 0.000 0.236 89 S C 0.646 175.215 174.600 -0.052 0.000 0.956 89 S CA -0.084 58.095 58.200 -0.036 0.000 0.971 89 S CB 0.478 63.662 63.200 -0.027 0.000 0.782 89 S HN 0.181 nan 8.310 nan 0.000 0.468 90 S N 3.015 118.669 115.700 -0.077 0.000 2.499 90 S HA 0.492 4.965 4.470 0.005 0.000 0.279 90 S C -0.575 173.990 174.600 -0.058 0.000 1.219 90 S CA -0.679 57.460 58.200 -0.102 0.000 1.062 90 S CB 0.165 63.241 63.200 -0.206 0.000 0.978 90 S HN 0.470 nan 8.310 nan 0.000 0.489 91 K N 4.263 124.640 120.400 -0.038 0.000 2.637 91 K HA 0.166 4.488 4.320 0.005 0.000 0.248 91 K C -1.264 175.343 176.600 0.012 0.000 0.971 91 K CA -0.735 55.551 56.287 -0.002 0.000 0.858 91 K CB 0.149 32.639 32.500 -0.017 0.000 1.170 91 K HN 0.620 nan 8.250 nan 0.000 0.443 92 Y N 5.458 125.743 120.300 -0.025 0.000 2.810 92 Y HA 0.006 4.556 4.550 -0.000 0.000 0.332 92 Y C -1.189 174.707 175.900 -0.007 0.000 1.243 92 Y CA -0.632 57.463 58.100 -0.010 0.000 1.537 92 Y CB 0.717 39.176 38.460 -0.003 0.000 1.265 92 Y HN 0.533 nan 8.280 nan 0.000 0.572 93 P HA 0.147 nan 4.420 nan 0.000 0.259 93 P C -1.208 175.882 177.300 -0.350 0.000 1.530 93 P CA 0.131 62.577 63.100 -1.090 0.000 1.022 93 P CB -0.076 30.914 31.700 -1.182 0.000 1.514 94 N N 0.092 118.677 118.700 -0.191 0.000 3.234 94 N HA 0.156 4.899 4.740 0.005 0.000 0.272 94 N C -0.466 175.016 175.510 -0.045 0.000 1.254 94 N CA -0.354 52.642 53.050 -0.091 0.000 1.087 94 N CB -0.151 38.289 38.487 -0.079 0.000 1.356 94 N HN 0.080 nan 8.380 nan 0.000 0.511 95 c N 1.620 120.221 118.600 0.002 0.000 2.648 95 c HA 0.526 5.099 4.570 0.005 0.000 0.419 95 c C 1.010 175.074 174.090 -0.044 0.000 1.352 95 c CA -0.707 55.618 56.329 -0.008 0.000 1.816 95 c CB -1.365 41.250 42.510 0.175 0.000 2.598 95 c HN 0.586 nan 8.230 nan 0.000 0.598 96 A N 3.741 126.431 122.820 -0.216 0.000 2.356 96 A HA 0.795 5.118 4.320 0.005 0.000 0.310 96 A C -1.308 176.096 177.584 -0.299 0.000 1.075 96 A CA -0.344 51.617 52.037 -0.127 0.000 0.746 96 A CB 0.638 19.588 19.000 -0.083 0.000 1.221 96 A HN 0.805 nan 8.150 nan 0.000 0.443 97 Y N 0.738 121.058 120.300 0.033 0.000 2.499 97 Y HA 0.515 5.067 4.550 0.004 0.000 0.347 97 Y C 0.320 176.250 175.900 0.049 0.000 0.987 97 Y CA -0.573 57.554 58.100 0.044 0.000 1.044 97 Y CB 2.240 40.735 38.460 0.057 0.000 1.245 97 Y HN 0.691 nan 8.280 nan 0.000 0.461 98 K N 1.448 121.969 120.400 0.201 0.000 2.201 98 K HA 0.416 4.739 4.320 0.005 0.000 0.278 98 K C -1.003 175.697 176.600 0.166 0.000 1.027 98 K CA -0.300 56.071 56.287 0.140 0.000 0.909 98 K CB 0.759 33.314 32.500 0.092 0.000 1.062 98 K HN 0.688 nan 8.250 nan 0.000 0.465 99 T N 3.262 117.902 114.554 0.143 0.000 2.744 99 T HA 0.231 4.584 4.350 0.005 0.000 0.291 99 T C -0.896 173.860 174.700 0.094 0.000 0.957 99 T CA -0.321 61.867 62.100 0.146 0.000 1.002 99 T CB 1.154 70.113 68.868 0.152 0.000 0.919 99 T HN 0.536 nan 8.240 nan 0.000 0.468 100 T N 3.794 118.400 114.554 0.087 0.000 2.864 100 T HA 0.341 4.694 4.350 0.005 0.000 0.299 100 T C -0.373 174.353 174.700 0.043 0.000 1.011 100 T CA -0.764 61.370 62.100 0.056 0.000 0.975 100 T CB 1.529 70.431 68.868 0.056 0.000 0.962 100 T HN 0.420 nan 8.240 nan 0.000 0.448 101 Q N 2.407 122.216 119.800 0.015 0.000 2.259 101 Q HA 0.742 5.085 4.340 0.005 0.000 0.249 101 Q C -0.768 175.240 176.000 0.014 0.000 0.914 101 Q CA -0.179 55.623 55.803 -0.002 0.000 0.904 101 Q CB 0.871 29.578 28.738 -0.052 0.000 1.213 101 Q HN 0.924 nan 8.270 nan 0.000 0.428 102 A N 3.659 126.495 122.820 0.026 0.000 2.586 102 A HA 0.653 4.976 4.320 0.005 0.000 0.290 102 A C -1.540 176.062 177.584 0.030 0.000 1.086 102 A CA -0.887 51.166 52.037 0.027 0.000 0.665 102 A CB 1.365 20.387 19.000 0.037 0.000 1.279 102 A HN 0.758 nan 8.150 nan 0.000 0.423 103 N N 0.487 119.197 118.700 0.017 0.000 2.573 103 N HA 0.507 5.250 4.740 0.005 0.000 0.262 103 N C -0.820 174.675 175.510 -0.024 0.000 1.029 103 N CA -0.443 52.607 53.050 -0.000 0.000 0.882 103 N CB 1.009 39.489 38.487 -0.012 0.000 1.204 103 N HN 0.654 nan 8.380 nan 0.000 0.519 104 K N 0.254 120.637 120.400 -0.029 0.000 2.466 104 K HA 0.429 4.752 4.320 0.005 0.000 0.277 104 K C -1.139 175.400 176.600 -0.102 0.000 1.039 104 K CA -0.809 55.441 56.287 -0.061 0.000 0.904 104 K CB 1.142 33.670 32.500 0.046 0.000 1.506 104 K HN 0.277 nan 8.250 nan 0.000 0.441 105 H N 0.471 119.567 119.070 0.044 0.000 2.629 105 H HA 0.344 4.903 4.556 0.005 0.000 0.357 105 H C 0.069 175.400 175.328 0.005 0.000 1.121 105 H CA -0.237 55.827 56.048 0.027 0.000 1.406 105 H CB 0.641 30.413 29.762 0.016 0.000 1.456 105 H HN 0.501 nan 8.280 nan 0.000 0.579 106 I N -0.182 120.435 120.570 0.078 0.000 2.648 106 I HA 0.542 4.715 4.170 0.005 0.000 0.304 106 I C -0.890 175.116 176.117 -0.185 0.000 1.009 106 I CA -1.003 60.251 61.300 -0.077 0.000 1.114 106 I CB 1.531 39.507 38.000 -0.040 0.000 1.293 106 I HN 0.311 nan 8.210 nan 0.000 0.449 107 I N 5.593 125.927 120.570 -0.394 0.000 2.418 107 I HA 0.522 4.695 4.170 0.005 0.000 0.287 107 I C -0.336 175.502 176.117 -0.466 0.000 1.008 107 I CA -0.528 60.585 61.300 -0.313 0.000 1.104 107 I CB 1.938 39.805 38.000 -0.222 0.000 1.264 107 I HN 0.580 nan 8.210 nan 0.000 0.438 108 V N 2.722 122.470 119.914 -0.277 0.000 2.962 108 V HA 0.982 5.105 4.120 0.005 0.000 0.313 108 V C -0.202 175.846 176.094 -0.076 0.000 1.099 108 V CA -0.948 61.201 62.300 -0.251 0.000 0.971 108 V CB 1.718 33.390 31.823 -0.251 0.000 1.028 108 V HN 0.744 nan 8.190 nan 0.000 0.430 109 A N 1.706 124.524 122.820 -0.004 0.000 2.290 109 A HA 0.775 5.097 4.320 0.005 0.000 0.310 109 A C -0.078 177.451 177.584 -0.092 0.000 1.202 109 A CA -0.311 51.760 52.037 0.057 0.000 0.837 109 A CB 0.375 19.480 19.000 0.174 0.000 1.139 109 A HN 1.168 nan 8.150 nan 0.000 0.509 110 c N 1.336 119.846 118.600 -0.151 0.000 2.529 110 c HA 0.891 5.464 4.570 0.005 0.000 0.329 110 c C 0.182 173.955 174.090 -0.528 0.000 1.194 110 c CA -0.442 55.563 56.329 -0.540 0.000 1.779 110 c CB 1.067 42.911 42.510 -1.109 0.000 2.322 110 c HN 0.990 nan 8.230 nan 0.000 0.500 111 E N -0.319 119.587 120.200 -0.491 0.000 2.429 111 E HA 0.556 4.909 4.350 0.005 0.000 0.280 111 E C -0.133 176.467 176.600 0.000 0.000 1.068 111 E CA -0.097 56.237 56.400 -0.110 0.000 0.837 111 E CB 2.009 31.695 29.700 -0.024 0.000 1.357 111 E HN 1.297 nan 8.360 nan 0.000 0.455 112 G N 1.547 110.431 108.800 0.141 0.000 2.693 112 G HA2 -0.229 3.734 3.960 0.005 0.000 0.226 112 G HA3 -0.229 3.734 3.960 0.005 0.000 0.226 112 G C -0.719 174.273 174.900 0.154 0.000 1.354 112 G CA -0.186 44.984 45.100 0.117 0.000 0.873 112 G HN 0.464 nan 8.290 nan 0.000 0.562 113 N N 1.111 119.860 118.700 0.082 0.000 2.558 113 N HA 0.480 5.223 4.740 0.005 0.000 0.285 113 N C -2.308 173.225 175.510 0.038 0.000 1.112 113 N CA -0.743 52.343 53.050 0.060 0.000 0.857 113 N CB 1.298 39.806 38.487 0.035 0.000 1.376 113 N HN 0.582 nan 8.380 nan 0.000 0.526 114 P HA 0.122 nan 4.420 nan 0.000 0.272 114 P C -0.829 176.525 177.300 0.089 0.000 1.230 114 P CA -0.058 63.071 63.100 0.049 0.000 0.788 114 P CB 0.497 32.212 31.700 0.025 0.000 0.949 115 Y N 2.061 122.321 120.300 -0.067 0.000 2.600 115 Y HA 0.371 4.924 4.550 0.005 0.000 0.351 115 Y C 0.088 175.911 175.900 -0.129 0.000 1.042 115 Y CA -0.413 57.632 58.100 -0.092 0.000 1.333 115 Y CB -0.273 38.124 38.460 -0.106 0.000 1.172 115 Y HN 0.194 nan 8.280 nan 0.000 0.517 116 V N 3.795 123.561 119.914 -0.247 0.000 3.126 116 V HA 0.760 4.883 4.120 0.005 0.000 0.314 116 V C -2.900 172.936 176.094 -0.429 0.000 1.138 116 V CA -3.436 58.688 62.300 -0.293 0.000 1.034 116 V CB 1.911 33.636 31.823 -0.163 0.000 1.075 116 V HN 0.452 nan 8.190 nan 0.000 0.442 117 P HA 0.270 nan 4.420 nan 0.000 0.267 117 P C 0.427 177.297 177.300 -0.716 0.000 1.205 117 P CA 0.301 62.920 63.100 -0.801 0.000 0.765 117 P CB 0.947 31.871 31.700 -1.292 0.000 0.828 118 V N -0.242 119.446 119.914 -0.376 0.000 3.451 118 V HA 0.383 4.506 4.120 0.005 0.000 0.288 118 V C -0.012 176.241 176.094 0.266 0.000 1.502 118 V CA 0.268 62.552 62.300 -0.027 0.000 1.026 118 V CB -0.788 31.033 31.823 -0.003 0.000 0.840 118 V HN 0.611 nan 8.190 nan 0.000 0.437 119 H N -0.378 118.760 119.070 0.113 0.000 3.085 119 H HA 0.579 5.137 4.556 0.004 0.000 0.356 119 H C -2.111 173.365 175.328 0.246 0.000 1.178 119 H CA -0.885 55.314 56.048 0.252 0.000 1.214 119 H CB 1.834 31.656 29.762 0.100 0.000 1.881 119 H HN 0.112 nan 8.280 nan 0.000 0.538 120 F N 4.563 124.209 119.950 -0.506 0.000 2.371 120 F HA 0.234 4.765 4.527 0.005 0.000 0.363 120 F C 0.482 175.829 175.800 -0.754 0.000 1.122 120 F CA -0.175 57.493 58.000 -0.553 0.000 1.129 120 F CB 1.009 39.498 39.000 -0.852 0.000 1.173 120 F HN 0.819 nan 8.300 nan 0.000 0.489 121 D N 3.510 123.472 120.400 -0.730 0.000 2.202 121 D HA 0.379 5.021 4.640 0.005 0.000 0.214 121 D C -0.000 176.197 176.300 -0.170 0.000 0.967 121 D CA 1.236 55.032 54.000 -0.340 0.000 0.871 121 D CB 0.440 41.149 40.800 -0.152 0.000 1.020 121 D HN 0.600 nan 8.370 nan 0.000 0.474 122 A N -1.256 121.356 122.820 -0.347 0.000 2.438 122 A HA 0.592 4.915 4.320 0.005 0.000 0.301 122 A C -1.482 176.032 177.584 -0.117 0.000 1.101 122 A CA -0.197 51.800 52.037 -0.067 0.000 0.621 122 A CB 0.709 19.690 19.000 -0.031 0.000 1.350 122 A HN 0.238 nan 8.150 nan 0.000 0.496 123 S N -0.880 114.864 115.700 0.074 0.000 2.549 123 S HA 0.858 5.331 4.470 0.005 0.000 0.280 123 S C -0.726 173.926 174.600 0.087 0.000 1.109 123 S CA -0.340 57.920 58.200 0.100 0.000 0.905 123 S CB 1.298 64.624 63.200 0.211 0.000 1.081 123 S HN 1.687 nan 8.310 nan 0.000 0.477 124 V N 0.000 119.980 119.914 0.110 0.000 2.409 124 V HA 0.000 4.123 4.120 0.005 0.000 0.244 124 V CA 0.000 62.373 62.300 0.121 0.000 1.235 124 V CB 0.000 31.879 31.823 0.093 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556