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 3ofy_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.617 176.600 0.028 0.000 0.988 3 K CA 0.000 56.301 56.287 0.023 0.000 0.838 3 K CB 0.000 32.515 32.500 0.025 0.000 1.064 4 I N 0.818 121.407 120.570 0.033 0.000 4.411 4 I HA 0.371 4.541 4.170 0.000 0.000 0.208 4 I C 0.573 176.726 176.117 0.060 0.000 1.580 4 I CA -1.299 60.023 61.300 0.037 0.000 0.988 4 I CB 0.231 38.247 38.000 0.026 0.000 1.771 4 I HN 0.604 nan 8.210 nan 0.000 0.768 5 R N 1.446 121.994 120.500 0.080 0.000 2.446 5 R HA 0.055 4.395 4.340 0.000 0.000 0.314 5 R C -0.553 175.846 176.300 0.164 0.000 1.003 5 R CA 0.288 56.465 56.100 0.129 0.000 1.018 5 R CB 0.131 30.537 30.300 0.177 0.000 0.945 5 R HN 0.579 nan 8.270 nan 0.000 0.419 6 T N 5.906 120.532 114.554 0.120 0.000 2.912 6 T HA 0.273 4.623 4.350 0.000 0.000 0.326 6 T C -0.334 174.404 174.700 0.063 0.000 1.080 6 T CA -0.888 61.272 62.100 0.099 0.000 1.000 6 T CB 0.351 69.257 68.868 0.063 0.000 1.008 6 T HN 0.281 nan 8.240 nan 0.000 0.473 7 L N 4.027 125.275 121.223 0.042 0.000 2.326 7 L HA 0.465 4.805 4.340 0.000 0.000 0.278 7 L C 0.440 177.286 176.870 -0.039 0.000 1.092 7 L CA -0.305 54.510 54.840 -0.041 0.000 0.810 7 L CB 1.115 43.061 42.059 -0.188 0.000 1.153 7 L HN 0.751 nan 8.230 nan 0.000 0.439 8 Q N 1.514 121.293 119.800 -0.036 0.000 2.398 8 Q HA 0.595 4.935 4.340 0.000 0.000 0.251 8 Q C -0.150 175.825 176.000 -0.041 0.000 0.999 8 Q CA -0.126 55.660 55.803 -0.027 0.000 0.874 8 Q CB 1.568 30.299 28.738 -0.012 0.000 1.215 8 Q HN 0.822 nan 8.270 nan 0.000 0.470 9 G N 2.109 110.880 108.800 -0.048 0.000 2.658 9 G HA2 0.580 4.540 3.960 0.000 0.000 0.292 9 G HA3 0.580 4.540 3.960 0.000 0.000 0.292 9 G C -1.596 173.281 174.900 -0.039 0.000 1.320 9 G CA -0.922 44.145 45.100 -0.055 0.000 0.933 9 G HN 0.541 nan 8.290 nan 0.000 0.476 10 R N 1.017 121.494 120.500 -0.037 0.000 2.343 10 R HA 0.525 4.865 4.340 0.000 0.000 0.320 10 R C -0.404 175.876 176.300 -0.034 0.000 0.956 10 R CA -0.472 55.611 56.100 -0.029 0.000 0.836 10 R CB 1.365 31.652 30.300 -0.021 0.000 1.151 10 R HN 0.305 nan 8.270 nan 0.000 0.450 11 V N 4.176 124.071 119.914 -0.032 0.000 3.061 11 V HA -0.069 4.051 4.120 0.000 0.000 0.306 11 V C 0.850 176.924 176.094 -0.033 0.000 1.118 11 V CA 0.596 62.875 62.300 -0.035 0.000 1.231 11 V CB 1.350 33.155 31.823 -0.031 0.000 0.956 11 V HN 0.764 nan 8.190 nan 0.000 0.499 12 V N 2.160 122.050 119.914 -0.039 0.000 4.172 12 V HA 0.361 4.481 4.120 0.000 0.000 0.403 12 V C -0.076 175.995 176.094 -0.039 0.000 1.715 12 V CA 0.740 63.019 62.300 -0.034 0.000 1.685 12 V CB 0.732 32.537 31.823 -0.031 0.000 1.046 12 V HN 1.018 nan 8.190 nan 0.000 0.469 13 S N 0.250 115.921 115.700 -0.049 0.000 2.536 13 S HA 0.386 4.857 4.470 0.000 0.000 0.246 13 S C -1.052 173.517 174.600 -0.052 0.000 1.077 13 S CA -0.017 58.150 58.200 -0.055 0.000 1.091 13 S CB 1.397 64.547 63.200 -0.083 0.000 1.148 13 S HN 0.329 nan 8.310 nan 0.000 0.447 14 D N 3.195 123.573 120.400 -0.037 0.000 2.894 14 D HA 0.407 5.047 4.640 0.000 0.000 0.273 14 D C 0.771 177.055 176.300 -0.026 0.000 1.328 14 D CA -0.262 53.719 54.000 -0.032 0.000 0.845 14 D CB 0.383 41.167 40.800 -0.025 0.000 1.072 14 D HN 0.346 nan 8.370 nan 0.000 0.484 15 K N -0.500 119.882 120.400 -0.029 0.000 2.399 15 K HA 0.273 4.593 4.320 0.000 0.000 0.196 15 K C 0.547 177.139 176.600 -0.012 0.000 1.103 15 K CA 0.215 56.490 56.287 -0.019 0.000 0.986 15 K CB 0.587 33.076 32.500 -0.019 0.000 0.952 15 K HN 0.296 nan 8.250 nan 0.000 0.541 16 M N 1.738 121.329 119.600 -0.015 0.000 2.318 16 M HA 0.192 4.672 4.480 0.000 0.000 0.347 16 M C -0.002 176.305 176.300 0.011 0.000 1.175 16 M CA -0.352 54.950 55.300 0.003 0.000 1.075 16 M CB 1.278 33.882 32.600 0.006 0.000 1.614 16 M HN -0.180 nan 8.290 nan 0.000 0.456 17 E N 3.172 123.386 120.200 0.023 0.000 2.341 17 E HA -0.017 4.333 4.350 0.000 0.000 0.256 17 E C -0.225 176.404 176.600 0.047 0.000 1.125 17 E CA 0.415 56.832 56.400 0.028 0.000 0.939 17 E CB 0.024 29.744 29.700 0.032 0.000 0.991 17 E HN 0.556 nan 8.360 nan 0.000 0.458 18 K N 0.264 120.673 120.400 0.016 0.000 3.339 18 K HA -0.174 4.146 4.320 0.000 0.000 0.299 18 K C -0.449 176.147 176.600 -0.008 0.000 1.270 18 K CA 0.968 57.246 56.287 -0.015 0.000 0.875 18 K CB -1.414 31.127 32.500 0.067 0.000 1.298 18 K HN 0.708 nan 8.250 nan 0.000 0.485 19 S N -0.414 115.299 115.700 0.023 0.000 2.587 19 S HA 0.793 5.263 4.470 0.000 0.000 0.269 19 S C -1.138 173.457 174.600 -0.007 0.000 1.154 19 S CA -0.882 57.345 58.200 0.045 0.000 0.824 19 S CB 2.693 65.993 63.200 0.167 0.000 1.118 19 S HN 0.431 nan 8.310 nan 0.000 0.462 20 I N -0.380 120.174 120.570 -0.027 0.000 2.775 20 I HA 0.592 4.762 4.170 0.000 0.000 0.295 20 I C -1.731 174.309 176.117 -0.128 0.000 1.287 20 I CA -0.903 60.353 61.300 -0.074 0.000 1.029 20 I CB 1.721 39.689 38.000 -0.053 0.000 1.282 20 I HN 0.575 nan 8.210 nan 0.000 0.426 21 V N 6.654 126.452 119.914 -0.192 0.000 2.370 21 V HA 0.197 4.317 4.120 0.000 0.000 0.257 21 V C 0.541 176.563 176.094 -0.120 0.000 1.064 21 V CA -0.108 62.044 62.300 -0.246 0.000 0.975 21 V CB 0.708 32.360 31.823 -0.286 0.000 1.067 21 V HN 0.507 nan 8.190 nan 0.000 0.485 22 V N 4.519 124.378 119.914 -0.092 0.000 2.863 22 V HA 0.831 4.951 4.120 0.000 0.000 0.307 22 V C 0.513 176.561 176.094 -0.076 0.000 1.061 22 V CA -0.275 61.979 62.300 -0.076 0.000 1.024 22 V CB 1.779 33.554 31.823 -0.080 0.000 1.049 22 V HN 0.900 nan 8.190 nan 0.000 0.471 23 A N 3.596 126.374 122.820 -0.070 0.000 2.413 23 A HA 0.950 5.270 4.320 0.000 0.000 0.307 23 A C -1.365 176.174 177.584 -0.075 0.000 1.087 23 A CA -0.516 51.482 52.037 -0.065 0.000 0.750 23 A CB 1.383 20.358 19.000 -0.042 0.000 1.296 23 A HN 0.595 nan 8.150 nan 0.000 0.423 24 I N 1.061 121.585 120.570 -0.077 0.000 2.548 24 I HA 0.319 4.489 4.170 0.000 0.000 0.287 24 I C -0.202 175.887 176.117 -0.047 0.000 1.103 24 I CA 0.145 61.402 61.300 -0.073 0.000 1.049 24 I CB 2.085 40.016 38.000 -0.114 0.000 1.232 24 I HN 0.773 nan 8.210 nan 0.000 0.429 25 E N 5.872 126.057 120.200 -0.024 0.000 2.250 25 E HA 0.843 5.194 4.350 0.000 0.000 0.265 25 E C -0.518 176.091 176.600 0.015 0.000 1.033 25 E CA -0.920 55.473 56.400 -0.011 0.000 0.888 25 E CB 1.709 31.412 29.700 0.004 0.000 1.151 25 E HN 0.541 nan 8.360 nan 0.000 0.412 26 R N 0.058 120.567 120.500 0.016 0.000 2.741 26 R HA 0.434 4.774 4.340 0.000 0.000 0.274 26 R C -1.516 174.818 176.300 0.056 0.000 1.029 26 R CA -0.863 55.278 56.100 0.069 0.000 0.880 26 R CB 0.685 31.009 30.300 0.040 0.000 1.264 26 R HN 0.381 nan 8.270 nan 0.000 0.465 27 F N 1.141 121.102 119.950 0.018 0.000 2.451 27 F HA 0.291 4.818 4.527 0.000 0.000 0.367 27 F C -0.235 175.686 175.800 0.202 0.000 1.100 27 F CA -0.721 57.316 58.000 0.061 0.000 1.171 27 F CB 2.073 41.007 39.000 -0.111 0.000 1.405 27 F HN 0.315 nan 8.300 nan 0.000 0.482 28 V N 5.331 125.389 119.914 0.240 0.000 2.389 28 V HA 0.281 4.401 4.120 0.000 0.000 0.264 28 V C 0.093 176.365 176.094 0.297 0.000 1.049 28 V CA -0.598 61.847 62.300 0.242 0.000 0.932 28 V CB 0.544 32.416 31.823 0.082 0.000 1.011 28 V HN 0.507 nan 8.190 nan 0.000 0.475 29 K N 6.852 127.440 120.400 0.314 0.000 2.430 29 K HA -0.004 4.316 4.320 0.000 0.000 0.280 29 K C 0.227 176.766 176.600 -0.102 0.000 1.063 29 K CA 0.493 56.636 56.287 -0.239 0.000 1.071 29 K CB -0.241 32.038 32.500 -0.367 0.000 0.899 29 K HN 0.873 nan 8.250 nan 0.000 0.473 30 H N 5.865 124.841 119.070 -0.156 0.000 3.001 30 H HA -0.002 4.554 4.556 0.000 0.000 0.334 30 H C -1.750 173.525 175.328 -0.089 0.000 1.034 30 H CA -1.128 54.881 56.048 -0.065 0.000 1.420 30 H CB 0.979 30.747 29.762 0.010 0.000 1.405 30 H HN 0.548 nan 8.280 nan 0.000 0.593 31 P HA -0.175 nan 4.420 nan 0.000 0.208 31 P C 1.498 178.732 177.300 -0.110 0.000 1.189 31 P CA 1.843 64.779 63.100 -0.273 0.000 0.931 31 P CB 0.070 31.531 31.700 -0.399 0.000 0.783 32 I N -5.582 114.934 120.570 -0.090 0.000 3.684 32 I HA 0.061 4.231 4.170 0.000 0.000 0.304 32 I C 1.201 177.081 176.117 -0.395 0.000 1.278 32 I CA 0.965 62.107 61.300 -0.263 0.000 1.272 32 I CB -0.517 37.207 38.000 -0.459 0.000 1.029 32 I HN 0.019 nan 8.210 nan 0.000 0.458 33 Y N 1.239 121.682 120.300 0.238 0.000 2.476 33 Y HA 0.387 4.937 4.550 0.000 0.000 0.274 33 Y C 1.734 177.626 175.900 -0.014 0.000 1.120 33 Y CA 0.165 58.265 58.100 0.000 0.000 1.214 33 Y CB 0.723 39.053 38.460 -0.217 0.000 1.285 33 Y HN 0.150 nan 8.280 nan 0.000 0.520 34 G N 1.824 110.714 108.800 0.149 0.000 2.248 34 G HA2 -0.234 3.726 3.960 0.000 0.000 0.263 34 G HA3 -0.234 3.726 3.960 0.000 0.000 0.263 34 G C -0.322 174.517 174.900 -0.102 0.000 1.082 34 G CA 0.054 45.142 45.100 -0.019 0.000 0.863 34 G HN 0.135 nan 8.290 nan 0.000 0.495 35 K N -0.202 120.168 120.400 -0.051 0.000 2.324 35 K HA 0.621 4.941 4.320 0.000 0.000 0.253 35 K C -0.688 175.902 176.600 -0.018 0.000 0.932 35 K CA -1.102 55.158 56.287 -0.046 0.000 0.799 35 K CB 0.776 33.279 32.500 0.006 0.000 1.154 35 K HN -0.062 nan 8.250 nan 0.000 0.425 36 F N 5.177 125.246 119.950 0.198 0.000 2.434 36 F HA 0.251 4.778 4.527 0.000 0.000 0.358 36 F C 0.858 176.773 175.800 0.192 0.000 1.136 36 F CA -0.489 57.694 58.000 0.305 0.000 1.157 36 F CB 0.120 39.424 39.000 0.507 0.000 1.167 36 F HN 0.349 nan 8.300 nan 0.000 0.539 37 I N 2.635 123.284 120.570 0.132 0.000 2.525 37 I HA 0.483 4.653 4.170 0.000 0.000 0.301 37 I C -0.171 175.582 176.117 -0.606 0.000 0.992 37 I CA -0.935 60.275 61.300 -0.149 0.000 1.162 37 I CB 1.165 39.150 38.000 -0.025 0.000 1.332 37 I HN 0.185 nan 8.210 nan 0.000 0.458 38 K N 3.846 123.878 120.400 -0.612 0.000 2.230 38 K HA 0.357 4.677 4.320 0.000 0.000 0.253 38 K C -0.466 175.962 176.600 -0.287 0.000 1.008 38 K CA -0.289 55.645 56.287 -0.587 0.000 0.910 38 K CB 0.662 32.986 32.500 -0.295 0.000 0.994 38 K HN 0.630 nan 8.250 nan 0.000 0.495 39 R N -0.834 119.546 120.500 -0.200 0.000 2.680 39 R HA 0.312 4.652 4.340 0.000 0.000 0.269 39 R C -1.388 174.871 176.300 -0.067 0.000 1.026 39 R CA -0.360 55.680 56.100 -0.101 0.000 0.889 39 R CB 1.674 31.928 30.300 -0.076 0.000 1.241 39 R HN 0.828 nan 8.270 nan 0.000 0.463 40 T N -1.277 113.249 114.554 -0.046 0.000 2.906 40 T HA 0.771 5.121 4.350 0.000 0.000 0.295 40 T C -0.896 173.783 174.700 -0.035 0.000 1.061 40 T CA -0.799 61.278 62.100 -0.038 0.000 1.000 40 T CB 2.069 70.918 68.868 -0.031 0.000 1.103 40 T HN 0.394 nan 8.240 nan 0.000 0.486 41 T N 1.862 116.390 114.554 -0.044 0.000 2.991 41 T HA 0.448 4.798 4.350 0.000 0.000 0.303 41 T C -0.929 173.737 174.700 -0.058 0.000 1.015 41 T CA -1.028 61.043 62.100 -0.048 0.000 1.007 41 T CB 1.297 70.126 68.868 -0.065 0.000 1.034 41 T HN 0.632 nan 8.240 nan 0.000 0.446 42 K N 3.090 123.475 120.400 -0.026 0.000 2.300 42 K HA 0.465 4.785 4.320 0.000 0.000 0.264 42 K C -0.895 175.733 176.600 0.047 0.000 1.083 42 K CA -0.817 55.472 56.287 0.004 0.000 0.958 42 K CB 0.605 33.131 32.500 0.044 0.000 1.318 42 K HN 0.197 nan 8.250 nan 0.000 0.448 43 L N 2.995 124.196 121.223 -0.037 0.000 2.312 43 L HA 0.207 4.547 4.340 0.000 0.000 0.281 43 L C 0.016 176.973 176.870 0.145 0.000 1.070 43 L CA -0.446 54.366 54.840 -0.045 0.000 0.805 43 L CB 0.356 42.138 42.059 -0.462 0.000 1.174 43 L HN 0.443 nan 8.230 nan 0.000 0.434 44 H N 2.093 121.181 119.070 0.029 0.000 2.846 44 H HA 0.496 5.052 4.556 0.000 0.000 0.278 44 H C -0.383 175.038 175.328 0.154 0.000 1.117 44 H CA -0.351 55.745 56.048 0.080 0.000 1.406 44 H CB 0.534 30.351 29.762 0.091 0.000 1.445 44 H HN 0.251 nan 8.280 nan 0.000 0.469 45 V N 2.873 122.891 119.914 0.173 0.000 2.994 45 V HA 0.346 4.466 4.120 0.000 0.000 0.318 45 V C -0.323 175.892 176.094 0.201 0.000 1.085 45 V CA -0.971 61.455 62.300 0.210 0.000 0.998 45 V CB 1.993 33.893 31.823 0.129 0.000 1.063 45 V HN 0.854 nan 8.190 nan 0.000 0.447 46 H N 1.330 120.459 119.070 0.099 0.000 2.782 46 H HA 0.640 5.196 4.556 0.000 0.000 0.347 46 H C -1.759 173.600 175.328 0.052 0.000 1.038 46 H CA -0.676 55.411 56.048 0.065 0.000 1.255 46 H CB 1.651 31.454 29.762 0.070 0.000 1.623 46 H HN 0.779 nan 8.280 nan 0.000 0.525 47 D N 4.261 124.348 120.400 -0.522 0.000 2.375 47 D HA 0.111 4.751 4.640 0.000 0.000 0.259 47 D C 0.425 176.458 176.300 -0.444 0.000 1.235 47 D CA -0.695 53.066 54.000 -0.397 0.000 0.924 47 D CB 1.316 42.023 40.800 -0.156 0.000 1.143 47 D HN 0.509 nan 8.370 nan 0.000 0.529 48 E N 1.561 121.467 120.200 -0.491 0.000 2.171 48 E HA -0.219 4.131 4.350 0.000 0.000 0.197 48 E C 0.957 177.498 176.600 -0.099 0.000 0.997 48 E CA 0.810 57.096 56.400 -0.190 0.000 0.810 48 E CB -0.053 29.645 29.700 -0.003 0.000 0.738 48 E HN 0.629 nan 8.360 nan 0.000 0.467 49 N N 0.617 119.262 118.700 -0.091 0.000 2.061 49 N HA -0.187 4.553 4.740 0.000 0.000 0.193 49 N C 0.301 175.777 175.510 -0.056 0.000 1.030 49 N CA 0.937 53.955 53.050 -0.053 0.000 0.856 49 N CB -0.017 38.445 38.487 -0.042 0.000 1.023 49 N HN 0.074 nan 8.380 nan 0.000 0.424 50 N N -0.436 118.216 118.700 -0.081 0.000 2.850 50 N HA -0.150 4.590 4.740 0.000 0.000 0.249 50 N C 0.190 175.673 175.510 -0.044 0.000 1.060 50 N CA 0.770 53.781 53.050 -0.065 0.000 0.825 50 N CB -0.934 37.524 38.487 -0.048 0.000 1.132 50 N HN 0.491 nan 8.380 nan 0.000 0.564 51 E N 0.182 120.358 120.200 -0.041 0.000 2.049 51 E HA -0.202 4.148 4.350 0.000 0.000 0.198 51 E C 1.758 178.341 176.600 -0.029 0.000 1.007 51 E CA 1.484 57.867 56.400 -0.028 0.000 0.809 51 E CB -1.013 28.673 29.700 -0.024 0.000 0.749 51 E HN 0.709 nan 8.360 nan 0.000 0.450 52 C N -0.031 119.248 119.300 -0.035 0.000 0.168 52 C HA -0.009 4.451 4.460 0.000 0.000 0.017 52 C C 1.290 176.265 174.990 -0.025 0.000 0.171 52 C CA 0.045 59.044 59.018 -0.033 0.000 0.499 52 C CB -1.769 25.949 27.740 -0.038 0.000 3.212 52 C HN 1.081 nan 8.230 nan 0.000 1.118 53 G N -0.433 108.352 108.800 -0.025 0.000 3.435 53 G HA2 0.365 4.325 3.960 0.000 0.000 0.683 53 G HA3 0.365 4.325 3.960 0.000 0.000 0.683 53 G C -0.893 173.995 174.900 -0.021 0.000 1.189 53 G CA -0.100 44.987 45.100 -0.021 0.000 1.069 53 G HN 2.245 nan 8.290 nan 0.000 0.508 54 I N 2.488 123.046 120.570 -0.021 0.000 2.618 54 I HA 0.471 4.642 4.170 0.000 0.000 0.284 54 I C 1.375 177.482 176.117 -0.017 0.000 1.146 54 I CA 1.978 63.266 61.300 -0.021 0.000 1.425 54 I CB 0.681 38.669 38.000 -0.020 0.000 1.383 54 I HN 2.185 nan 8.210 nan 0.000 0.562 55 G N 4.795 113.585 108.800 -0.018 0.000 2.339 55 G HA2 -0.244 3.716 3.960 0.000 0.000 0.209 55 G HA3 -0.244 3.716 3.960 0.000 0.000 0.209 55 G C 0.109 175.001 174.900 -0.014 0.000 1.015 55 G CA 0.083 45.174 45.100 -0.014 0.000 0.635 55 G HN 0.649 nan 8.290 nan 0.000 0.499 56 D N -0.034 120.357 120.400 -0.015 0.000 2.278 56 D HA 0.451 5.091 4.640 0.000 0.000 0.240 56 D C 0.424 176.714 176.300 -0.015 0.000 1.347 56 D CA 0.393 54.384 54.000 -0.014 0.000 0.945 56 D CB 0.650 41.441 40.800 -0.015 0.000 1.175 56 D HN 0.411 nan 8.370 nan 0.000 0.519 57 V N 0.427 120.332 119.914 -0.014 0.000 2.525 57 V HA 0.372 4.492 4.120 0.000 0.000 0.299 57 V C 0.016 176.101 176.094 -0.014 0.000 1.034 57 V CA -0.652 61.639 62.300 -0.015 0.000 0.863 57 V CB 1.663 33.478 31.823 -0.012 0.000 0.999 57 V HN 0.445 nan 8.190 nan 0.000 0.423 58 V N 2.471 122.375 119.914 -0.017 0.000 3.345 58 V HA 0.908 5.028 4.120 0.000 0.000 0.308 58 V C -0.500 175.589 176.094 -0.008 0.000 1.168 58 V CA -0.820 61.473 62.300 -0.011 0.000 1.024 58 V CB 1.990 33.805 31.823 -0.013 0.000 1.211 58 V HN 0.913 nan 8.190 nan 0.000 0.461 59 E N 1.578 121.782 120.200 0.006 0.000 2.409 59 E HA 0.516 4.866 4.350 0.000 0.000 0.259 59 E C -0.969 175.659 176.600 0.048 0.000 0.932 59 E CA -0.600 55.811 56.400 0.019 0.000 0.809 59 E CB 1.085 30.799 29.700 0.023 0.000 1.341 59 E HN 0.968 nan 8.360 nan 0.000 0.405 60 I N 1.454 122.058 120.570 0.057 0.000 2.562 60 I HA 0.712 4.882 4.170 0.000 0.000 0.301 60 I C -0.504 175.789 176.117 0.293 0.000 1.003 60 I CA -1.042 60.346 61.300 0.148 0.000 1.127 60 I CB 1.595 39.667 38.000 0.120 0.000 1.304 60 I HN 0.639 nan 8.210 nan 0.000 0.446 61 R N 2.877 123.614 120.500 0.394 0.000 2.854 61 R HA 0.576 4.916 4.340 0.000 0.000 0.271 61 R C -0.782 175.729 176.300 0.351 0.000 0.996 61 R CA -0.819 55.531 56.100 0.417 0.000 0.961 61 R CB 1.992 32.396 30.300 0.172 0.000 1.182 61 R HN 0.777 nan 8.270 nan 0.000 0.479 62 E N 1.273 121.304 120.200 -0.282 0.000 2.331 62 E HA 0.330 4.680 4.350 0.000 0.000 0.272 62 E C -0.748 175.547 176.600 -0.509 0.000 1.036 62 E CA -0.671 55.034 56.400 -1.158 0.000 0.864 62 E CB 0.977 29.747 29.700 -1.549 0.000 1.035 62 E HN 0.768 nan 8.360 nan 0.000 0.408 63 C N 2.343 121.359 119.300 -0.472 0.000 3.340 63 C HA 0.589 5.049 4.460 0.000 0.000 0.333 63 C C -0.162 174.700 174.990 -0.213 0.000 1.464 63 C CA -1.213 57.661 59.018 -0.240 0.000 1.337 63 C CB 0.499 28.168 27.740 -0.117 0.000 1.740 63 C HN 1.065 nan 8.230 nan 0.000 0.450 64 R N 1.289 121.709 120.500 -0.134 0.000 2.566 64 R HA 0.157 4.497 4.340 0.000 0.000 0.273 64 R C -2.237 174.000 176.300 -0.104 0.000 0.981 64 R CA 0.063 56.098 56.100 -0.107 0.000 1.091 64 R CB -0.139 30.116 30.300 -0.076 0.000 0.924 64 R HN 0.584 nan 8.270 nan 0.000 0.411 65 P HA -0.113 nan 4.420 nan 0.000 0.251 65 P C -0.029 177.233 177.300 -0.063 0.000 1.154 65 P CA 0.669 63.728 63.100 -0.067 0.000 0.805 65 P CB 0.215 31.884 31.700 -0.052 0.000 0.759 66 L N 1.665 122.850 121.223 -0.064 0.000 2.341 66 L HA 0.057 4.397 4.340 0.000 0.000 0.214 66 L C 0.992 177.821 176.870 -0.068 0.000 1.115 66 L CA 0.670 55.448 54.840 -0.104 0.000 0.820 66 L CB -0.348 41.606 42.059 -0.175 0.000 0.944 66 L HN 0.457 nan 8.230 nan 0.000 0.452 67 S N -1.804 113.881 115.700 -0.025 0.000 2.645 67 S HA 0.098 4.568 4.470 0.000 0.000 0.268 67 S C -0.759 173.845 174.600 0.006 0.000 1.110 67 S CA -1.093 57.103 58.200 -0.006 0.000 0.823 67 S CB 1.311 64.518 63.200 0.011 0.000 1.091 67 S HN 0.093 nan 8.310 nan 0.000 0.466 68 K N 1.731 122.134 120.400 0.004 0.000 2.161 68 K HA 0.194 4.514 4.320 0.000 0.000 0.260 68 K C 0.977 177.572 176.600 -0.008 0.000 1.158 68 K CA 1.427 57.712 56.287 -0.003 0.000 1.172 68 K CB -1.433 31.065 32.500 -0.003 0.000 0.917 68 K HN 1.491 nan 8.250 nan 0.000 0.410 69 T N -0.554 113.992 114.554 -0.014 0.000 6.668 69 T HA -0.174 4.176 4.350 0.000 0.000 0.284 69 T C -0.093 174.641 174.700 0.057 0.000 2.160 69 T CA 0.124 62.190 62.100 -0.056 0.000 3.679 69 T CB -1.221 67.505 68.868 -0.236 0.000 0.935 69 T HN 0.615 nan 8.240 nan 0.000 0.564 70 K N 2.206 122.675 120.400 0.115 0.000 2.228 70 K HA 0.544 4.864 4.320 0.000 0.000 0.284 70 K C -0.020 176.656 176.600 0.126 0.000 1.088 70 K CA 0.383 56.781 56.287 0.185 0.000 0.941 70 K CB 0.410 32.999 32.500 0.149 0.000 1.158 70 K HN 0.393 nan 8.250 nan 0.000 0.438 71 S N 2.158 117.976 115.700 0.198 0.000 2.855 71 S HA 0.185 4.655 4.470 0.000 0.000 0.249 71 S C -1.000 173.504 174.600 -0.160 0.000 1.033 71 S CA -0.643 57.564 58.200 0.012 0.000 1.038 71 S CB 0.203 63.369 63.200 -0.055 0.000 0.960 71 S HN 0.463 nan 8.310 nan 0.000 0.548 72 W N -0.116 121.218 121.300 0.057 0.000 3.032 72 W HA 0.677 5.337 4.660 0.000 0.000 0.341 72 W C -0.192 176.380 176.519 0.089 0.000 1.202 72 W CA -0.587 56.795 57.345 0.062 0.000 1.132 72 W CB 1.063 30.560 29.460 0.061 0.000 1.465 72 W HN -0.167 nan 8.180 nan 0.000 0.576 73 T N 1.752 116.511 114.554 0.342 0.000 3.032 73 T HA 0.368 4.718 4.350 0.000 0.000 0.312 73 T C -1.684 173.126 174.700 0.184 0.000 1.078 73 T CA -0.660 61.587 62.100 0.246 0.000 1.028 73 T CB 0.580 69.570 68.868 0.203 0.000 1.091 73 T HN 0.357 nan 8.240 nan 0.000 0.457 74 L N 6.780 128.074 121.223 0.119 0.000 2.615 74 L HA 0.251 4.591 4.340 0.000 0.000 0.271 74 L C 1.229 178.135 176.870 0.059 0.000 1.183 74 L CA 0.750 55.630 54.840 0.066 0.000 0.933 74 L CB 0.533 42.600 42.059 0.015 0.000 1.199 74 L HN 0.606 nan 8.230 nan 0.000 0.487 75 V N 3.170 123.122 119.914 0.064 0.000 3.645 75 V HA 0.455 4.575 4.120 0.000 0.000 0.275 75 V C 0.227 176.342 176.094 0.035 0.000 1.356 75 V CA 0.472 62.804 62.300 0.054 0.000 1.051 75 V CB -0.530 31.335 31.823 0.070 0.000 0.828 75 V HN 0.967 nan 8.190 nan 0.000 0.441 76 R N -1.028 119.489 120.500 0.027 0.000 4.287 76 R HA 0.464 4.804 4.340 0.000 0.000 0.240 76 R C -2.118 174.189 176.300 0.011 0.000 1.008 76 R CA -0.573 55.537 56.100 0.017 0.000 1.248 76 R CB 0.495 30.806 30.300 0.018 0.000 1.227 76 R HN -0.044 nan 8.270 nan 0.000 0.590 77 V N 3.457 123.374 119.914 0.004 0.000 2.644 77 V HA 0.393 4.513 4.120 0.000 0.000 0.295 77 V C 0.917 177.011 176.094 -0.000 0.000 1.053 77 V CA -0.380 61.919 62.300 -0.000 0.000 0.987 77 V CB 1.386 33.206 31.823 -0.005 0.000 1.006 77 V HN 0.673 nan 8.190 nan 0.000 0.472 78 V N 2.581 122.494 119.914 -0.002 0.000 6.292 78 V HA 0.261 4.381 4.120 0.000 0.000 0.171 78 V C 0.063 176.154 176.094 -0.004 0.000 1.422 78 V CA -0.609 61.690 62.300 -0.002 0.000 1.121 78 V CB -0.079 31.742 31.823 -0.002 0.000 2.044 78 V HN 0.852 nan 8.190 nan 0.000 0.328 79 E N 1.611 121.808 120.200 -0.005 0.000 2.081 79 E HA 0.079 4.429 4.350 0.000 0.000 0.270 79 E C 0.884 177.480 176.600 -0.007 0.000 1.180 79 E CA -0.044 56.353 56.400 -0.006 0.000 0.926 79 E CB 0.198 29.894 29.700 -0.006 0.000 1.035 79 E HN 0.546 nan 8.360 nan 0.000 0.418 80 K N 3.294 123.690 120.400 -0.007 0.000 1.984 80 K HA 0.066 4.386 4.320 0.000 0.000 0.209 80 K C 0.764 177.359 176.600 -0.008 0.000 1.046 80 K CA 0.549 56.831 56.287 -0.008 0.000 0.934 80 K CB -0.439 32.056 32.500 -0.008 0.000 0.717 80 K HN 0.443 nan 8.250 nan 0.000 0.438 81 A N 0.257 123.073 122.820 -0.007 0.000 4.207 81 A HA -0.018 4.302 4.320 0.000 0.000 0.604 81 A C -0.089 177.491 177.584 -0.007 0.000 0.810 81 A CA 0.381 52.414 52.037 -0.006 0.000 0.449 81 A CB -1.084 17.913 19.000 -0.006 0.000 3.445 81 A HN 0.665 nan 8.150 nan 0.000 0.518 82 V N 0.000 119.910 119.914 -0.006 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 82 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556