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 3ag3_1_V DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.699 174.700 -0.002 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 3.090 125.909 122.820 -0.002 0.000 2.548 3 A HA 0.526 4.846 4.320 0.000 0.000 0.247 3 A C 0.526 178.108 177.584 -0.003 0.000 1.067 3 A CA -0.226 51.809 52.037 -0.003 0.000 0.757 3 A CB -0.424 18.574 19.000 -0.002 0.000 0.996 3 A HN 0.818 nan 8.150 nan 0.000 0.504 4 L N 2.248 123.469 121.223 -0.003 0.000 2.380 4 L HA 0.380 4.720 4.340 0.000 0.000 0.273 4 L C 1.022 177.890 176.870 -0.004 0.000 1.138 4 L CA -0.283 54.555 54.840 -0.004 0.000 0.832 4 L CB 0.749 42.805 42.059 -0.004 0.000 1.124 4 L HN 0.820 nan 8.230 nan 0.000 0.454 5 A N 3.803 126.620 122.820 -0.004 0.000 2.304 5 A HA 0.225 4.545 4.320 0.000 0.000 0.271 5 A C 0.089 177.670 177.584 -0.005 0.000 1.091 5 A CA -0.522 51.512 52.037 -0.004 0.000 0.812 5 A CB 0.355 19.352 19.000 -0.005 0.000 1.056 5 A HN 0.747 nan 8.150 nan 0.000 0.489 6 K N 2.054 122.451 120.400 -0.005 0.000 2.419 6 K HA 0.172 4.492 4.320 0.000 0.000 0.282 6 K C -1.873 174.723 176.600 -0.006 0.000 1.056 6 K CA -0.898 55.386 56.287 -0.005 0.000 1.035 6 K CB 0.100 32.598 32.500 -0.004 0.000 0.921 6 K HN 0.589 nan 8.250 nan 0.000 0.472 7 P HA 0.058 nan 4.420 nan 0.000 0.278 7 P C -0.995 176.299 177.300 -0.009 0.000 1.258 7 P CA -0.574 62.521 63.100 -0.009 0.000 0.811 7 P CB 0.754 32.448 31.700 -0.010 0.000 1.063 8 Q N 0.925 120.719 119.800 -0.011 0.000 2.297 8 Q HA 0.171 4.511 4.340 0.000 0.000 0.267 8 Q C 0.258 176.253 176.000 -0.009 0.000 1.006 8 Q CA 0.487 56.284 55.803 -0.009 0.000 0.896 8 Q CB 0.946 29.678 28.738 -0.010 0.000 1.186 8 Q HN 0.475 nan 8.270 nan 0.000 0.392 9 M N 2.549 122.146 119.600 -0.006 0.000 2.300 9 M HA 0.210 4.690 4.480 0.000 0.000 0.313 9 M C -0.109 176.189 176.300 -0.004 0.000 0.988 9 M CA 0.166 55.462 55.300 -0.006 0.000 1.012 9 M CB 0.920 33.517 32.600 -0.005 0.000 1.586 9 M HN 0.229 nan 8.290 nan 0.000 0.562 10 R N 0.096 120.594 120.500 -0.003 0.000 2.664 10 R HA 0.613 4.953 4.340 0.000 0.000 0.286 10 R C 0.784 177.085 176.300 0.001 0.000 0.967 10 R CA -0.144 55.955 56.100 -0.001 0.000 0.933 10 R CB 1.144 31.444 30.300 -0.000 0.000 1.146 10 R HN 0.257 nan 8.270 nan 0.000 0.468 11 G N 1.504 110.305 108.800 0.003 0.000 2.249 11 G HA2 -0.271 3.689 3.960 0.000 0.000 0.273 11 G HA3 -0.271 3.689 3.960 0.000 0.000 0.273 11 G C 0.549 175.454 174.900 0.008 0.000 1.036 11 G CA 0.310 45.414 45.100 0.007 0.000 0.824 11 G HN 0.560 nan 8.290 nan 0.000 0.504 12 L N -1.316 119.909 121.223 0.004 0.000 2.093 12 L HA -0.014 4.326 4.340 0.000 0.000 0.208 12 L C 2.822 179.700 176.870 0.013 0.000 1.085 12 L CA 1.460 56.302 54.840 0.003 0.000 0.755 12 L CB -0.383 41.674 42.059 -0.003 0.000 0.904 12 L HN 0.403 nan 8.230 nan 0.000 0.435 13 L N 0.075 121.307 121.223 0.015 0.000 2.056 13 L HA -0.113 4.227 4.340 0.000 0.000 0.207 13 L C 2.623 179.516 176.870 0.037 0.000 1.078 13 L CA 1.931 56.785 54.840 0.023 0.000 0.749 13 L CB -0.596 41.472 42.059 0.015 0.000 0.901 13 L HN 0.133 nan 8.230 nan 0.000 0.433 14 A N -0.279 122.560 122.820 0.031 0.000 1.898 14 A HA -0.234 4.086 4.320 0.000 0.000 0.216 14 A C 2.538 180.153 177.584 0.053 0.000 1.181 14 A CA 1.724 53.783 52.037 0.037 0.000 0.620 14 A CB -0.679 18.336 19.000 0.025 0.000 0.819 14 A HN 0.527 nan 8.150 nan 0.000 0.442 15 R N -0.286 120.241 120.500 0.045 0.000 2.081 15 R HA -0.157 4.183 4.340 0.000 0.000 0.235 15 R C 2.397 178.756 176.300 0.098 0.000 1.131 15 R CA 1.699 57.832 56.100 0.055 0.000 0.960 15 R CB -0.366 29.948 30.300 0.024 0.000 0.856 15 R HN 0.530 nan 8.270 nan 0.000 0.436 16 R N 0.442 120.999 120.500 0.095 0.000 2.091 16 R HA -0.170 4.170 4.340 0.000 0.000 0.238 16 R C 2.377 178.857 176.300 0.300 0.000 1.136 16 R CA 1.654 57.866 56.100 0.187 0.000 0.959 16 R CB -0.441 29.941 30.300 0.137 0.000 0.856 16 R HN 0.306 nan 8.270 nan 0.000 0.437 17 L N 1.255 122.585 121.223 0.178 0.000 2.012 17 L HA -0.171 4.169 4.340 0.000 0.000 0.210 17 L C 2.382 179.350 176.870 0.162 0.000 1.073 17 L CA 1.818 56.751 54.840 0.156 0.000 0.748 17 L CB -0.505 41.605 42.059 0.085 0.000 0.891 17 L HN 0.144 nan 8.230 nan 0.000 0.431 18 R N -1.559 119.020 120.500 0.132 0.000 2.080 18 R HA -0.227 4.113 4.340 0.000 0.000 0.236 18 R C 2.351 178.719 176.300 0.113 0.000 1.137 18 R CA 2.079 58.237 56.100 0.096 0.000 0.943 18 R CB -0.726 29.622 30.300 0.079 0.000 0.846 18 R HN 0.433 nan 8.270 nan 0.000 0.431 19 F N 0.706 120.649 119.950 -0.013 0.000 2.091 19 F HA -0.283 4.244 4.527 0.000 0.000 0.299 19 F C 1.994 177.701 175.800 -0.154 0.000 1.103 19 F CA 2.090 60.025 58.000 -0.109 0.000 1.228 19 F CB -0.173 38.716 39.000 -0.185 0.000 0.984 19 F HN 0.160 nan 8.300 nan 0.000 0.477 20 H N -0.953 118.216 119.070 0.164 0.000 2.470 20 H HA -0.043 4.513 4.556 0.000 0.000 0.289 20 H C 2.134 177.463 175.328 0.001 0.000 1.033 20 H CA 1.201 57.285 56.048 0.059 0.000 1.331 20 H CB 0.025 29.869 29.762 0.137 0.000 1.414 20 H HN 0.189 nan 8.280 nan 0.000 0.545 21 I N -0.129 120.508 120.570 0.112 0.000 2.333 21 I HA -0.165 4.005 4.170 0.000 0.000 0.246 21 I C 2.158 178.300 176.117 0.042 0.000 1.106 21 I CA 0.772 62.117 61.300 0.074 0.000 1.411 21 I CB -0.716 37.318 38.000 0.056 0.000 1.082 21 I HN 0.129 nan 8.210 nan 0.000 0.420 22 V N 1.230 121.126 119.914 -0.030 0.000 2.295 22 V HA -0.202 3.918 4.120 0.000 0.000 0.246 22 V C 2.694 178.778 176.094 -0.016 0.000 1.049 22 V CA 2.020 64.294 62.300 -0.043 0.000 1.024 22 V CB -1.489 30.260 31.823 -0.124 0.000 0.648 22 V HN 0.490 nan 8.190 nan 0.000 0.447 23 G N -0.256 108.440 108.800 -0.173 0.000 2.476 23 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 23 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 23 G C 1.770 176.661 174.900 -0.015 0.000 1.164 23 G CA 1.286 46.288 45.100 -0.163 0.000 0.768 23 G HN 0.632 nan 8.290 nan 0.000 0.560 24 A N 0.305 123.147 122.820 0.037 0.000 1.902 24 A HA 0.075 4.395 4.320 0.000 0.000 0.217 24 A C 2.198 179.830 177.584 0.079 0.000 1.181 24 A CA 1.646 53.716 52.037 0.055 0.000 0.623 24 A CB -0.555 18.486 19.000 0.069 0.000 0.818 24 A HN 0.498 nan 8.150 nan 0.000 0.443 25 F N 0.038 119.971 119.950 -0.028 0.000 2.134 25 F HA -0.218 4.309 4.527 0.000 0.000 0.299 25 F C 2.121 177.914 175.800 -0.012 0.000 1.097 25 F CA 2.046 60.035 58.000 -0.017 0.000 1.264 25 F CB -0.206 38.781 39.000 -0.022 0.000 1.001 25 F HN 0.105 nan 8.300 nan 0.000 0.479 26 M N 0.382 120.022 119.600 0.067 0.000 2.080 26 M HA -0.176 4.304 4.480 0.000 0.000 0.260 26 M C 2.295 178.523 176.300 -0.121 0.000 1.068 26 M CA 1.374 56.636 55.300 -0.062 0.000 1.109 26 M CB -1.603 31.001 32.600 0.006 0.000 1.342 26 M HN 0.105 nan 8.290 nan 0.000 0.405 27 V N -0.373 119.503 119.914 -0.063 0.000 2.332 27 V HA -0.273 3.848 4.120 0.000 0.000 0.248 27 V C 2.462 178.543 176.094 -0.023 0.000 1.055 27 V CA 1.907 64.188 62.300 -0.031 0.000 1.038 27 V CB -0.979 30.835 31.823 -0.014 0.000 0.651 27 V HN 0.441 nan 8.190 nan 0.000 0.450 28 S N 0.013 115.659 115.700 -0.090 0.000 2.353 28 S HA -0.199 4.271 4.470 0.000 0.000 0.222 28 S C 1.882 176.444 174.600 -0.064 0.000 1.035 28 S CA 1.593 59.747 58.200 -0.076 0.000 1.025 28 S CB -0.421 62.681 63.200 -0.164 0.000 0.902 28 S HN 0.341 nan 8.310 nan 0.000 0.440 29 L N 1.531 122.596 121.223 -0.264 0.000 2.012 29 L HA -0.046 4.294 4.340 0.000 0.000 0.210 29 L C 2.621 179.457 176.870 -0.055 0.000 1.073 29 L CA 1.943 56.655 54.840 -0.213 0.000 0.748 29 L CB -1.675 40.181 42.059 -0.338 0.000 0.891 29 L HN 0.401 nan 8.230 nan 0.000 0.431 30 G N -1.625 107.158 108.800 -0.028 0.000 2.446 30 G HA2 -0.355 3.605 3.960 0.000 0.000 0.217 30 G HA3 -0.355 3.605 3.960 0.000 0.000 0.217 30 G C 1.683 176.652 174.900 0.114 0.000 1.168 30 G CA 0.843 45.960 45.100 0.028 0.000 0.771 30 G HN 0.368 nan 8.290 nan 0.000 0.551 31 F N 2.389 122.356 119.950 0.028 0.000 2.069 31 F HA 0.002 4.529 4.527 0.000 0.000 0.298 31 F C 2.863 178.782 175.800 0.199 0.000 1.113 31 F CA 1.701 59.778 58.000 0.127 0.000 1.214 31 F CB -0.358 38.677 39.000 0.059 0.000 0.978 31 F HN 0.236 nan 8.300 nan 0.000 0.474 32 A N -0.389 122.532 122.820 0.168 0.000 1.883 32 A HA -0.229 4.091 4.320 0.000 0.000 0.217 32 A C 2.192 179.781 177.584 0.009 0.000 1.186 32 A CA 2.503 54.572 52.037 0.054 0.000 0.624 32 A CB -1.543 17.497 19.000 0.065 0.000 0.822 32 A HN 0.475 nan 8.150 nan 0.000 0.444 33 T N -0.719 113.849 114.554 0.024 0.000 2.684 33 T HA -0.181 4.169 4.350 0.000 0.000 0.267 33 T C 1.591 176.320 174.700 0.048 0.000 1.036 33 T CA 1.720 63.836 62.100 0.027 0.000 1.148 33 T CB -0.452 68.420 68.868 0.006 0.000 0.863 33 T HN 0.552 nan 8.240 nan 0.000 0.436 34 F N 0.714 120.601 119.950 -0.105 0.000 2.126 34 F HA -0.160 4.367 4.527 0.000 0.000 0.299 34 F C 2.072 177.869 175.800 -0.005 0.000 1.096 34 F CA 1.090 59.048 58.000 -0.070 0.000 1.255 34 F CB -0.522 38.401 39.000 -0.129 0.000 0.997 34 F HN 0.248 nan 8.300 nan 0.000 0.479 35 Y N 1.014 121.023 120.300 -0.485 0.000 2.337 35 Y HA 0.062 4.612 4.550 0.000 0.000 0.293 35 Y C 1.910 177.607 175.900 -0.339 0.000 1.123 35 Y CA 1.265 59.006 58.100 -0.598 0.000 1.201 35 Y CB -0.313 37.784 38.460 -0.606 0.000 1.011 35 Y HN -0.080 nan 8.280 nan 0.000 0.545 36 K N -0.311 120.097 120.400 0.013 0.000 2.632 36 K HA -0.038 4.282 4.320 0.000 0.000 0.196 36 K C 0.305 176.898 176.600 -0.012 0.000 1.023 36 K CA 0.674 56.979 56.287 0.029 0.000 1.098 36 K CB -0.175 32.366 32.500 0.069 0.000 0.862 36 K HN 0.467 nan 8.250 nan 0.000 0.504 37 F N -1.909 117.858 119.950 -0.305 0.000 2.360 37 F HA 0.278 4.805 4.527 0.000 0.000 0.295 37 F C 1.554 177.128 175.800 -0.376 0.000 0.844 37 F CA 0.146 57.985 58.000 -0.269 0.000 1.072 37 F CB -0.210 38.675 39.000 -0.193 0.000 1.005 37 F HN -0.163 nan 8.300 nan 0.000 0.727 38 A N 0.349 122.725 122.820 -0.740 0.000 2.066 38 A HA 0.224 4.544 4.320 0.000 0.000 0.218 38 A C 1.623 178.782 177.584 -0.707 0.000 1.157 38 A CA 2.211 53.714 52.037 -0.890 0.000 0.670 38 A CB -0.687 17.696 19.000 -1.028 0.000 0.804 38 A HN 0.307 nan 8.150 nan 0.000 0.453 39 V N -2.224 117.251 119.914 -0.731 0.000 3.134 39 V HA 0.204 4.324 4.120 0.000 0.000 0.222 39 V C 2.638 178.471 176.094 -0.435 0.000 1.247 39 V CA 0.842 62.750 62.300 -0.654 0.000 1.281 39 V CB -0.655 30.495 31.823 -1.122 0.000 1.169 39 V HN 0.414 nan 8.190 nan 0.000 0.512 40 A N -0.246 122.345 122.820 -0.382 0.000 1.855 40 A HA -0.085 4.235 4.320 0.000 0.000 0.213 40 A C 2.045 179.553 177.584 -0.127 0.000 1.195 40 A CA 1.410 53.352 52.037 -0.159 0.000 0.610 40 A CB -0.398 18.591 19.000 -0.019 0.000 0.837 40 A HN 0.432 nan 8.150 nan 0.000 0.444 41 E N 0.040 120.155 120.200 -0.142 0.000 2.106 41 E HA -0.174 4.176 4.350 0.000 0.000 0.192 41 E C 1.971 178.480 176.600 -0.151 0.000 0.984 41 E CA 1.250 57.583 56.400 -0.112 0.000 0.806 41 E CB -0.284 29.362 29.700 -0.091 0.000 0.750 41 E HN 0.685 nan 8.360 nan 0.000 0.458 42 K N 0.921 121.168 120.400 -0.254 0.000 2.057 42 K HA -0.176 4.144 4.320 0.000 0.000 0.207 42 K C 2.252 178.777 176.600 -0.125 0.000 1.049 42 K CA 1.286 57.425 56.287 -0.247 0.000 0.931 42 K CB -0.012 32.275 32.500 -0.356 0.000 0.714 42 K HN -0.103 nan 8.250 nan 0.000 0.440 43 R N 1.023 121.463 120.500 -0.100 0.000 2.083 43 R HA -0.112 4.228 4.340 0.000 0.000 0.237 43 R C 2.140 178.507 176.300 0.111 0.000 1.137 43 R CA 1.877 57.991 56.100 0.023 0.000 0.951 43 R CB 0.027 30.322 30.300 -0.009 0.000 0.851 43 R HN 0.134 nan 8.270 nan 0.000 0.434 44 K N 0.259 120.678 120.400 0.031 0.000 2.063 44 K HA -0.211 4.109 4.320 0.000 0.000 0.208 44 K C 2.126 178.780 176.600 0.091 0.000 1.048 44 K CA 1.653 57.974 56.287 0.056 0.000 0.928 44 K CB -0.148 32.359 32.500 0.013 0.000 0.713 44 K HN 0.190 nan 8.250 nan 0.000 0.442 45 K N 0.918 121.341 120.400 0.038 0.000 2.103 45 K HA -0.054 4.266 4.320 0.000 0.000 0.204 45 K C 2.135 178.760 176.600 0.042 0.000 1.052 45 K CA 0.942 57.247 56.287 0.030 0.000 0.945 45 K CB -0.017 32.473 32.500 -0.018 0.000 0.722 45 K HN 0.083 nan 8.250 nan 0.000 0.443 46 A N 0.554 123.390 122.820 0.027 0.000 1.877 46 A HA -0.167 4.153 4.320 0.000 0.000 0.216 46 A C 1.882 179.436 177.584 -0.049 0.000 1.186 46 A CA 1.305 53.321 52.037 -0.035 0.000 0.620 46 A CB -0.859 18.084 19.000 -0.095 0.000 0.822 46 A HN 0.413 nan 8.150 nan 0.000 0.443 47 Y N -0.152 120.167 120.300 0.031 0.000 2.163 47 Y HA -0.067 4.483 4.550 0.000 0.000 0.288 47 Y C 2.969 179.007 175.900 0.231 0.000 1.136 47 Y CA 0.993 59.166 58.100 0.122 0.000 1.147 47 Y CB -0.646 37.880 38.460 0.110 0.000 0.987 47 Y HN 0.323 nan 8.280 nan 0.000 0.509 48 A N 0.167 123.151 122.820 0.273 0.000 1.883 48 A HA -0.222 4.098 4.320 0.000 0.000 0.217 48 A C 1.878 179.562 177.584 0.167 0.000 1.186 48 A CA 2.268 54.429 52.037 0.206 0.000 0.624 48 A CB -0.754 18.321 19.000 0.126 0.000 0.822 48 A HN 0.383 nan 8.150 nan 0.000 0.444 49 D N -1.435 119.030 120.400 0.109 0.000 2.123 49 D HA -0.073 4.567 4.640 0.000 0.000 0.200 49 D C 1.636 177.960 176.300 0.040 0.000 0.976 49 D CA 1.027 55.061 54.000 0.057 0.000 0.831 49 D CB -0.476 40.339 40.800 0.024 0.000 0.974 49 D HN 0.469 nan 8.370 nan 0.000 0.469 50 F N 0.386 120.255 119.950 -0.135 0.000 2.095 50 F HA -0.255 4.272 4.527 0.000 0.000 0.298 50 F C 1.817 177.457 175.800 -0.267 0.000 1.104 50 F CA 1.513 59.339 58.000 -0.291 0.000 1.232 50 F CB -0.297 38.366 39.000 -0.561 0.000 0.987 50 F HN -0.030 nan 8.300 nan 0.000 0.475 51 Y N -0.517 119.871 120.300 0.146 0.000 2.511 51 Y HA 0.085 4.635 4.550 0.000 0.000 0.279 51 Y C 2.412 178.359 175.900 0.079 0.000 1.157 51 Y CA 0.395 58.562 58.100 0.112 0.000 1.300 51 Y CB -0.350 38.218 38.460 0.182 0.000 1.052 51 Y HN -0.019 nan 8.280 nan 0.000 0.529 52 R N 0.862 121.453 120.500 0.152 0.000 2.091 52 R HA -0.141 4.199 4.340 0.000 0.000 0.238 52 R C 0.514 176.860 176.300 0.077 0.000 1.136 52 R CA 1.822 57.987 56.100 0.108 0.000 0.959 52 R CB -0.018 30.320 30.300 0.062 0.000 0.856 52 R HN 0.225 nan 8.270 nan 0.000 0.437 53 N N -0.412 118.306 118.700 0.030 0.000 2.338 53 N HA -0.037 4.703 4.740 0.000 0.000 0.251 53 N C -1.269 174.238 175.510 -0.005 0.000 1.199 53 N CA -0.203 52.851 53.050 0.007 0.000 0.879 53 N CB 0.627 39.100 38.487 -0.023 0.000 1.159 53 N HN 0.149 nan 8.380 nan 0.000 0.514 54 Y N 2.252 122.484 120.300 -0.113 0.000 2.442 54 Y HA 0.113 4.663 4.550 0.000 0.000 0.330 54 Y C -0.048 175.825 175.900 -0.045 0.000 1.129 54 Y CA -0.286 57.710 58.100 -0.174 0.000 1.365 54 Y CB 0.520 38.887 38.460 -0.154 0.000 1.233 54 Y HN -0.054 nan 8.280 nan 0.000 0.529 55 D N 3.943 123.941 120.400 -0.670 0.000 2.461 55 D HA 0.123 4.763 4.640 0.000 0.000 0.240 55 D C 0.551 176.401 176.300 -0.751 0.000 1.094 55 D CA 0.007 53.706 54.000 -0.502 0.000 0.868 55 D CB 1.046 41.694 40.800 -0.254 0.000 1.062 55 D HN 0.661 nan 8.370 nan 0.000 0.530 56 S N 3.570 118.852 115.700 -0.696 0.000 2.402 56 S HA -0.152 4.318 4.470 0.000 0.000 0.229 56 S C 1.874 176.421 174.600 -0.089 0.000 1.021 56 S CA 0.351 58.291 58.200 -0.434 0.000 0.974 56 S CB -0.127 63.054 63.200 -0.031 0.000 0.800 56 S HN 0.447 nan 8.310 nan 0.000 0.484 57 M N 1.713 121.274 119.600 -0.065 0.000 2.175 57 M HA 0.055 4.535 4.480 0.000 0.000 0.264 57 M C 2.352 178.715 176.300 0.105 0.000 1.063 57 M CA 1.433 56.765 55.300 0.055 0.000 1.119 57 M CB -1.000 31.610 32.600 0.017 0.000 1.377 57 M HN 0.465 nan 8.290 nan 0.000 0.415 58 K N 0.241 120.634 120.400 -0.012 0.000 2.057 58 K HA -0.213 4.107 4.320 0.000 0.000 0.207 58 K C 1.677 178.289 176.600 0.020 0.000 1.049 58 K CA 1.704 57.986 56.287 -0.009 0.000 0.931 58 K CB -0.068 32.391 32.500 -0.068 0.000 0.714 58 K HN 0.086 nan 8.250 nan 0.000 0.440 59 D N 0.091 120.493 120.400 0.003 0.000 2.123 59 D HA -0.205 4.435 4.640 0.000 0.000 0.196 59 D C 1.721 178.140 176.300 0.199 0.000 0.992 59 D CA 1.019 55.087 54.000 0.113 0.000 0.833 59 D CB -0.203 40.717 40.800 0.199 0.000 0.954 59 D HN 0.284 nan 8.370 nan 0.000 0.455 60 F N 1.008 121.030 119.950 0.120 0.000 2.102 60 F HA -0.155 4.372 4.527 0.000 0.000 0.298 60 F C 2.290 178.214 175.800 0.206 0.000 1.105 60 F CA 1.587 59.706 58.000 0.199 0.000 1.239 60 F CB -0.097 38.952 39.000 0.081 0.000 0.991 60 F HN -0.118 nan 8.300 nan 0.000 0.474 61 E N 0.562 120.763 120.200 0.001 0.000 2.077 61 E HA -0.204 4.146 4.350 0.000 0.000 0.193 61 E C 2.048 178.559 176.600 -0.150 0.000 0.989 61 E CA 1.742 58.054 56.400 -0.147 0.000 0.800 61 E CB -0.203 29.515 29.700 0.029 0.000 0.746 61 E HN 0.566 nan 8.360 nan 0.000 0.452 62 E N -0.329 119.832 120.200 -0.065 0.000 2.070 62 E HA -0.248 4.102 4.350 0.000 0.000 0.197 62 E C 2.094 178.632 176.600 -0.104 0.000 1.004 62 E CA 1.539 57.903 56.400 -0.060 0.000 0.805 62 E CB -0.187 29.501 29.700 -0.020 0.000 0.744 62 E HN 0.357 nan 8.360 nan 0.000 0.451 63 M N -0.057 119.474 119.600 -0.114 0.000 2.200 63 M HA -0.111 4.369 4.480 0.000 0.000 0.265 63 M C 2.492 178.610 176.300 -0.303 0.000 1.066 63 M CA 1.100 56.271 55.300 -0.215 0.000 1.127 63 M CB -0.173 32.300 32.600 -0.212 0.000 1.379 63 M HN -0.008 nan 8.290 nan 0.000 0.420 64 R N 1.068 121.414 120.500 -0.257 0.000 2.083 64 R HA -0.160 4.180 4.340 0.000 0.000 0.237 64 R C 1.987 178.208 176.300 -0.131 0.000 1.137 64 R CA 1.684 57.677 56.100 -0.178 0.000 0.951 64 R CB -0.036 29.992 30.300 -0.452 0.000 0.851 64 R HN 0.276 nan 8.270 nan 0.000 0.434 65 K N -0.350 119.969 120.400 -0.134 0.000 2.147 65 K HA -0.089 4.231 4.320 0.000 0.000 0.205 65 K C 1.856 178.407 176.600 -0.082 0.000 1.049 65 K CA 1.263 57.501 56.287 -0.082 0.000 0.936 65 K CB -0.053 32.407 32.500 -0.067 0.000 0.722 65 K HN 0.238 nan 8.250 nan 0.000 0.446 66 A N 0.445 123.198 122.820 -0.111 0.000 2.209 66 A HA 0.112 4.432 4.320 0.000 0.000 0.212 66 A C 1.334 178.848 177.584 -0.116 0.000 1.158 66 A CA 0.983 52.956 52.037 -0.107 0.000 0.742 66 A CB -0.338 18.590 19.000 -0.120 0.000 0.790 66 A HN 0.431 nan 8.150 nan 0.000 0.472 67 G N -0.393 108.331 108.800 -0.127 0.000 2.132 67 G HA2 -0.267 3.693 3.960 0.000 0.000 0.228 67 G HA3 -0.267 3.693 3.960 0.000 0.000 0.228 67 G C 0.682 175.491 174.900 -0.153 0.000 1.000 67 G CA 0.501 45.543 45.100 -0.097 0.000 0.693 67 G HN 1.228 nan 8.290 nan 0.000 0.515 68 I N -3.294 117.083 120.570 -0.322 0.000 2.876 68 I HA 0.483 4.653 4.170 0.000 0.000 0.264 68 I C 1.067 176.956 176.117 -0.380 0.000 1.204 68 I CA 0.025 61.072 61.300 -0.421 0.000 1.485 68 I CB -0.039 37.622 38.000 -0.565 0.000 1.103 68 I HN 0.073 nan 8.210 nan 0.000 0.446 69 F N 2.335 122.282 119.950 -0.004 0.000 2.396 69 F HA 0.266 4.793 4.527 0.000 0.000 0.343 69 F C 1.758 177.578 175.800 0.034 0.000 1.104 69 F CA -0.480 57.541 58.000 0.035 0.000 1.161 69 F CB 1.148 40.192 39.000 0.075 0.000 1.146 69 F HN 0.069 nan 8.300 nan 0.000 0.522 70 Q N 0.903 120.863 119.800 0.266 0.000 2.269 70 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 70 Q C 1.355 177.442 176.000 0.145 0.000 0.946 70 Q CA 1.535 57.432 55.803 0.158 0.000 0.877 70 Q CB 0.021 28.823 28.738 0.107 0.000 0.963 70 Q HN 0.723 nan 8.270 nan 0.000 0.472 71 S N -0.604 115.193 115.700 0.163 0.000 2.575 71 S HA 0.490 4.960 4.470 0.000 0.000 0.215 71 S C 0.523 175.189 174.600 0.110 0.000 0.966 71 S CA -0.072 58.189 58.200 0.102 0.000 0.911 71 S CB 0.841 64.076 63.200 0.059 0.000 0.780 71 S HN 0.432 nan 8.310 nan 0.000 0.514 72 A N 1.308 124.235 122.820 0.179 0.000 3.005 72 A HA 0.558 4.878 4.320 0.000 0.000 0.308 72 A C -0.156 177.550 177.584 0.203 0.000 1.173 72 A CA -0.795 51.354 52.037 0.187 0.000 0.796 72 A CB 0.703 19.845 19.000 0.236 0.000 1.325 72 A HN 0.063 nan 8.150 nan 0.000 0.467 73 K N 0.000 120.478 120.400 0.129 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.343 56.287 0.093 0.000 0.838 73 K CB 0.000 32.538 32.500 0.064 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543