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 3g74_1_H DATA FIRST_RESID 2 DATA SEQUENCE SDTLYIKXDQ AVEITKKQVT VGDVAKLQCK NKNITNRLKS XKLLEDTXXX DATA SEQUENCE XXRYIVSIXK IIEXADQTFQ NVDIQNIGET ECVVEFKTP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.040 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 2 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 3 D N 1.188 121.552 120.400 -0.060 0.000 2.229 3 D HA 0.631 5.271 4.640 0.000 0.000 0.249 3 D C -0.718 175.507 176.300 -0.125 0.000 1.027 3 D CA 0.057 54.005 54.000 -0.086 0.000 0.923 3 D CB 1.751 42.483 40.800 -0.112 0.000 1.174 3 D HN 0.553 nan 8.370 nan 0.000 0.443 4 T N 1.437 115.898 114.554 -0.155 0.000 2.779 4 T HA 0.402 4.752 4.350 0.000 0.000 0.280 4 T C -0.399 174.048 174.700 -0.421 0.000 0.987 4 T CA -0.566 61.359 62.100 -0.292 0.000 0.966 4 T CB 0.855 69.538 68.868 -0.309 0.000 0.933 4 T HN 0.106 nan 8.240 nan 0.000 0.442 5 L N 4.808 125.772 121.223 -0.432 0.000 2.305 5 L HA 0.573 4.913 4.340 0.000 0.000 0.284 5 L C -1.620 175.011 176.870 -0.398 0.000 1.013 5 L CA -0.653 53.985 54.840 -0.338 0.000 0.819 5 L CB 0.401 42.341 42.059 -0.198 0.000 1.227 5 L HN 0.547 nan 8.230 nan 0.000 0.417 6 Y N 5.816 126.101 120.300 -0.026 0.000 2.320 6 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 6 Y C -0.003 175.891 175.900 -0.009 0.000 1.055 6 Y CA -0.502 57.589 58.100 -0.014 0.000 1.143 6 Y CB 1.068 39.519 38.460 -0.015 0.000 1.193 6 Y HN 0.414 nan 8.280 nan 0.000 0.477 7 I N 3.486 124.129 120.570 0.122 0.000 2.545 7 I HA 0.470 4.640 4.170 0.000 0.000 0.292 7 I C -0.416 175.744 176.117 0.072 0.000 1.040 7 I CA -0.964 60.382 61.300 0.076 0.000 1.068 7 I CB 2.260 40.288 38.000 0.046 0.000 1.251 7 I HN 0.543 nan 8.210 nan 0.000 0.424 11 Q N -0.306 119.495 119.800 0.001 0.000 2.187 11 Q HA 0.377 4.717 4.340 0.000 0.000 0.199 11 Q C -0.408 175.592 176.000 -0.000 0.000 0.957 11 Q CA 0.928 56.733 55.803 0.002 0.000 0.857 11 Q CB 0.380 29.119 28.738 0.002 0.000 0.929 11 Q HN 0.481 nan 8.270 nan 0.000 0.453 12 A N -0.547 122.269 122.820 -0.006 0.000 2.577 12 A HA 0.582 4.902 4.320 0.000 0.000 0.297 12 A C -1.682 175.888 177.584 -0.024 0.000 1.060 12 A CA -0.542 51.488 52.037 -0.012 0.000 0.697 12 A CB 1.947 20.943 19.000 -0.007 0.000 1.281 12 A HN -0.006 nan 8.150 nan 0.000 0.402 13 V N 2.453 122.343 119.914 -0.040 0.000 2.655 13 V HA 0.391 4.511 4.120 0.000 0.000 0.301 13 V C -0.442 175.597 176.094 -0.092 0.000 1.082 13 V CA -0.374 61.888 62.300 -0.063 0.000 0.899 13 V CB 1.963 33.742 31.823 -0.074 0.000 1.014 13 V HN 1.119 nan 8.190 nan 0.000 0.429 14 E N 5.990 126.143 120.200 -0.079 0.000 2.283 14 E HA 0.743 5.093 4.350 0.000 0.000 0.278 14 E C -0.436 176.086 176.600 -0.130 0.000 1.027 14 E CA -0.492 55.852 56.400 -0.092 0.000 0.843 14 E CB 2.075 31.746 29.700 -0.048 0.000 1.062 14 E HN 0.704 nan 8.360 nan 0.000 0.401 15 I N -0.995 119.459 120.570 -0.192 0.000 2.969 15 I HA 0.537 4.707 4.170 0.000 0.000 0.307 15 I C -0.442 175.634 176.117 -0.069 0.000 1.149 15 I CA -0.867 60.334 61.300 -0.164 0.000 1.008 15 I CB 2.833 40.685 38.000 -0.246 0.000 1.232 15 I HN 0.590 nan 8.210 nan 0.000 0.435 16 T N -0.403 114.151 114.554 0.000 0.000 3.448 16 T HA 0.366 4.716 4.350 0.000 0.000 0.271 16 T C 0.404 175.159 174.700 0.091 0.000 1.002 16 T CA -0.401 61.740 62.100 0.070 0.000 0.995 16 T CB 0.125 69.021 68.868 0.047 0.000 1.153 16 T HN 0.769 nan 8.240 nan 0.000 0.510 17 K N 2.233 122.706 120.400 0.122 0.000 2.313 17 K HA 0.344 4.664 4.320 0.000 0.000 0.197 17 K C 1.182 177.875 176.600 0.155 0.000 1.061 17 K CA 0.757 57.113 56.287 0.114 0.000 0.980 17 K CB 0.018 32.562 32.500 0.074 0.000 0.888 17 K HN 0.292 nan 8.250 nan 0.000 0.502 18 K N 0.038 120.628 120.400 0.316 0.000 3.512 18 K HA -0.213 4.107 4.320 0.000 0.000 0.309 18 K C -1.033 175.635 176.600 0.113 0.000 1.350 18 K CA 1.232 57.591 56.287 0.120 0.000 0.960 18 K CB -1.153 31.331 32.500 -0.026 0.000 1.290 18 K HN 0.376 nan 8.250 nan 0.000 0.454 19 Q N 1.152 121.099 119.800 0.245 0.000 2.567 19 Q HA 0.282 4.622 4.340 0.000 0.000 0.233 19 Q C -1.439 174.634 176.000 0.121 0.000 0.833 19 Q CA -0.680 55.202 55.803 0.130 0.000 0.844 19 Q CB 1.757 30.527 28.738 0.055 0.000 1.423 19 Q HN 0.100 nan 8.270 nan 0.000 0.442 20 V N 2.989 122.975 119.914 0.120 0.000 2.465 20 V HA 0.485 4.605 4.120 0.000 0.000 0.279 20 V C 0.721 176.825 176.094 0.016 0.000 1.045 20 V CA -0.130 62.184 62.300 0.024 0.000 0.938 20 V CB 1.101 32.908 31.823 -0.026 0.000 0.986 20 V HN 0.860 nan 8.190 nan 0.000 0.467 21 T N 0.977 115.534 114.554 0.004 0.000 2.923 21 T HA 0.471 4.821 4.350 0.000 0.000 0.281 21 T C 1.050 175.755 174.700 0.007 0.000 0.995 21 T CA -0.543 61.562 62.100 0.009 0.000 0.985 21 T CB 1.628 70.503 68.868 0.012 0.000 1.114 21 T HN 0.130 nan 8.240 nan 0.000 0.548 22 V N 1.412 121.336 119.914 0.017 0.000 2.343 22 V HA -0.016 4.104 4.120 0.000 0.000 0.247 22 V C 2.955 179.060 176.094 0.018 0.000 1.051 22 V CA 2.368 64.681 62.300 0.022 0.000 1.036 22 V CB -1.539 30.308 31.823 0.039 0.000 0.654 22 V HN 1.120 nan 8.190 nan 0.000 0.451 23 G N -0.259 108.552 108.800 0.018 0.000 2.485 23 G HA2 -0.253 3.707 3.960 0.000 0.000 0.221 23 G HA3 -0.253 3.707 3.960 0.000 0.000 0.221 23 G C 1.165 176.066 174.900 0.001 0.000 1.115 23 G CA 1.058 46.166 45.100 0.013 0.000 0.751 23 G HN 0.538 nan 8.290 nan 0.000 0.567 24 D N -0.430 119.966 120.400 -0.008 0.000 2.317 24 D HA 0.029 4.669 4.640 0.000 0.000 0.211 24 D C 2.142 178.425 176.300 -0.028 0.000 0.966 24 D CA 0.334 54.319 54.000 -0.025 0.000 0.876 24 D CB 0.573 41.347 40.800 -0.043 0.000 0.927 24 D HN 0.270 nan 8.370 nan 0.000 0.519 25 V N -0.311 119.594 119.914 -0.016 0.000 3.645 25 V HA 0.402 4.522 4.120 0.000 0.000 0.275 25 V C 0.222 176.317 176.094 0.000 0.000 1.356 25 V CA 0.304 62.597 62.300 -0.013 0.000 1.051 25 V CB 0.834 32.651 31.823 -0.010 0.000 0.828 25 V HN 0.142 nan 8.190 nan 0.000 0.441 26 A N -0.186 122.638 122.820 0.007 0.000 2.594 26 A HA 0.772 5.092 4.320 0.000 0.000 0.295 26 A C -1.239 176.355 177.584 0.017 0.000 1.071 26 A CA -0.668 51.377 52.037 0.015 0.000 0.685 26 A CB 1.605 20.619 19.000 0.023 0.000 1.285 26 A HN 0.009 nan 8.150 nan 0.000 0.405 27 K N 0.368 120.779 120.400 0.020 0.000 2.174 27 K HA 0.749 5.069 4.320 0.000 0.000 0.275 27 K C -1.003 175.619 176.600 0.037 0.000 1.015 27 K CA 0.149 56.450 56.287 0.022 0.000 0.933 27 K CB 0.704 33.214 32.500 0.017 0.000 1.025 27 K HN 0.546 nan 8.250 nan 0.000 0.463 28 L N 2.701 123.946 121.223 0.037 0.000 2.401 28 L HA 0.492 4.832 4.340 0.000 0.000 0.266 28 L C -0.615 176.291 176.870 0.060 0.000 0.991 28 L CA -0.973 53.897 54.840 0.051 0.000 0.818 28 L CB 2.065 44.144 42.059 0.034 0.000 1.321 28 L HN 0.340 nan 8.230 nan 0.000 0.413 29 Q N 2.111 121.979 119.800 0.113 0.000 2.285 29 Q HA 0.473 4.813 4.340 0.000 0.000 0.269 29 Q C -1.601 174.508 176.000 0.182 0.000 1.030 29 Q CA -0.312 55.573 55.803 0.137 0.000 0.788 29 Q CB 3.080 31.900 28.738 0.137 0.000 1.266 29 Q HN 0.720 nan 8.270 nan 0.000 0.438 30 C N 2.514 121.864 119.300 0.082 0.000 2.686 30 C HA 0.328 4.788 4.460 0.000 0.000 0.318 30 C C 1.572 176.578 174.990 0.027 0.000 1.160 30 C CA -0.395 58.646 59.018 0.039 0.000 1.396 30 C CB 1.140 28.838 27.740 -0.069 0.000 1.924 30 C HN 0.913 nan 8.230 nan 0.000 0.471 31 K N 1.701 122.123 120.400 0.038 0.000 2.127 31 K HA -0.176 4.144 4.320 0.000 0.000 0.208 31 K C 0.662 177.255 176.600 -0.012 0.000 1.047 31 K CA 1.392 57.688 56.287 0.015 0.000 0.927 31 K CB -0.107 32.403 32.500 0.017 0.000 0.716 31 K HN 0.598 nan 8.250 nan 0.000 0.450 32 N N 1.608 120.285 118.700 -0.038 0.000 2.508 32 N HA -0.007 4.733 4.740 0.000 0.000 0.253 32 N C 0.225 175.696 175.510 -0.065 0.000 1.145 32 N CA 0.271 53.286 53.050 -0.058 0.000 0.973 32 N CB 0.813 39.245 38.487 -0.091 0.000 1.305 32 N HN -0.111 nan 8.380 nan 0.000 0.506 33 K N 1.423 121.801 120.400 -0.037 0.000 2.152 33 K HA -0.119 4.201 4.320 0.000 0.000 0.206 33 K C 1.553 178.133 176.600 -0.034 0.000 1.048 33 K CA 0.775 57.045 56.287 -0.028 0.000 0.933 33 K CB -0.189 32.304 32.500 -0.012 0.000 0.721 33 K HN 0.539 nan 8.250 nan 0.000 0.447 34 N N 0.499 119.179 118.700 -0.034 0.000 2.272 34 N HA -0.163 4.577 4.740 0.000 0.000 0.185 34 N C 1.642 177.125 175.510 -0.045 0.000 1.014 34 N CA 1.045 54.084 53.050 -0.017 0.000 0.870 34 N CB 0.041 38.526 38.487 -0.004 0.000 0.975 34 N HN 0.202 nan 8.380 nan 0.000 0.433 35 I N 0.863 121.339 120.570 -0.157 0.000 2.163 35 I HA -0.245 3.925 4.170 0.000 0.000 0.240 35 I C 2.490 178.477 176.117 -0.216 0.000 1.081 35 I CA 1.586 62.654 61.300 -0.386 0.000 1.353 35 I CB -0.536 37.090 38.000 -0.623 0.000 1.054 35 I HN 0.278 nan 8.210 nan 0.000 0.407 36 T N -0.995 113.485 114.554 -0.124 0.000 2.720 36 T HA -0.186 4.164 4.350 0.000 0.000 0.268 36 T C 1.751 176.460 174.700 0.015 0.000 1.037 36 T CA 1.599 63.676 62.100 -0.038 0.000 1.144 36 T CB -0.604 68.252 68.868 -0.021 0.000 0.864 36 T HN 0.188 nan 8.240 nan 0.000 0.444 37 N N 1.254 119.963 118.700 0.015 0.000 2.104 37 N HA -0.004 4.736 4.740 0.000 0.000 0.190 37 N C 2.130 177.684 175.510 0.075 0.000 1.024 37 N CA 1.051 54.124 53.050 0.037 0.000 0.853 37 N CB -0.337 38.167 38.487 0.027 0.000 1.008 37 N HN 0.520 nan 8.380 nan 0.000 0.424 38 R N 0.129 120.703 120.500 0.124 0.000 2.064 38 R HA -0.047 4.293 4.340 0.000 0.000 0.228 38 R C 2.115 178.542 176.300 0.212 0.000 1.144 38 R CA 0.869 57.090 56.100 0.201 0.000 0.932 38 R CB -0.787 29.730 30.300 0.361 0.000 0.833 38 R HN 0.124 nan 8.270 nan 0.000 0.429 39 L N 1.913 123.332 121.223 0.327 0.000 2.079 39 L HA -0.190 4.150 4.340 0.000 0.000 0.210 39 L C 2.270 179.210 176.870 0.117 0.000 1.081 39 L CA 1.770 56.755 54.840 0.242 0.000 0.752 39 L CB -0.372 41.864 42.059 0.295 0.000 0.896 39 L HN 0.067 nan 8.230 nan 0.000 0.433 40 K N -0.975 119.478 120.400 0.088 0.000 2.107 40 K HA -0.178 4.142 4.320 0.000 0.000 0.211 40 K C 1.336 177.963 176.600 0.045 0.000 1.049 40 K CA 1.372 57.691 56.287 0.053 0.000 0.927 40 K CB -0.225 32.299 32.500 0.040 0.000 0.714 40 K HN 0.399 nan 8.250 nan 0.000 0.452 44 L N 0.244 121.472 121.223 0.009 0.000 2.590 44 L HA 0.463 4.803 4.340 0.000 0.000 0.181 44 L C -0.048 176.826 176.870 0.007 0.000 1.134 44 L CA 0.036 54.883 54.840 0.012 0.000 0.850 44 L CB 0.378 42.449 42.059 0.019 0.000 1.172 44 L HN 0.567 nan 8.230 nan 0.000 0.498 45 L N -2.835 118.386 121.223 -0.004 0.000 2.469 45 L HA 0.603 4.943 4.340 0.000 0.000 0.256 45 L C -0.988 175.831 176.870 -0.085 0.000 1.006 45 L CA -0.560 54.251 54.840 -0.049 0.000 0.832 45 L CB 1.976 43.997 42.059 -0.064 0.000 1.421 45 L HN 0.024 nan 8.230 nan 0.000 0.410 46 E N 0.022 120.125 120.200 -0.162 0.000 2.803 46 E HA 0.154 4.504 4.350 0.000 0.000 0.250 46 E C -0.226 176.064 176.600 -0.517 0.000 1.102 46 E CA -0.242 56.024 56.400 -0.222 0.000 1.017 46 E CB 1.687 31.300 29.700 -0.144 0.000 1.346 46 E HN 0.827 nan 8.360 nan 0.000 0.532 47 D N -0.788 119.281 120.400 -0.552 0.000 2.178 47 D HA -0.049 4.591 4.640 0.000 0.000 0.217 47 D C 0.415 176.520 176.300 -0.326 0.000 0.992 47 D CA 1.403 54.945 54.000 -0.764 0.000 0.895 47 D CB -0.396 40.023 40.800 -0.635 0.000 1.031 47 D HN 0.440 nan 8.370 nan 0.000 0.453 55 Y N 2.396 122.762 120.300 0.110 0.000 2.446 55 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 55 Y C 0.075 176.009 175.900 0.056 0.000 1.055 55 Y CA -1.001 57.159 58.100 0.099 0.000 1.101 55 Y CB 2.005 40.568 38.460 0.172 0.000 1.221 55 Y HN 0.522 nan 8.280 nan 0.000 0.460 56 I N 2.800 123.478 120.570 0.180 0.000 2.439 56 I HA 0.560 4.730 4.170 0.000 0.000 0.285 56 I C -1.740 174.439 176.117 0.104 0.000 1.021 56 I CA -0.489 60.875 61.300 0.106 0.000 1.091 56 I CB 0.900 38.931 38.000 0.051 0.000 1.242 56 I HN 0.278 nan 8.210 nan 0.000 0.439 57 V N 6.492 126.457 119.914 0.085 0.000 2.407 57 V HA 0.477 4.597 4.120 0.000 0.000 0.278 57 V C 0.482 176.604 176.094 0.046 0.000 1.037 57 V CA -0.381 61.960 62.300 0.068 0.000 0.900 57 V CB 1.192 33.048 31.823 0.055 0.000 0.983 57 V HN 0.845 nan 8.190 nan 0.000 0.459 58 S N 4.880 120.606 115.700 0.042 0.000 2.554 58 S HA 0.499 4.969 4.470 0.000 0.000 0.278 58 S C -0.054 174.564 174.600 0.029 0.000 1.242 58 S CA -0.565 57.654 58.200 0.032 0.000 1.051 58 S CB 0.842 64.059 63.200 0.029 0.000 0.986 58 S HN 0.567 nan 8.310 nan 0.000 0.502 62 I N 1.525 122.112 120.570 0.028 0.000 2.439 62 I HA -0.097 4.073 4.170 0.000 0.000 0.251 62 I C 2.008 178.149 176.117 0.040 0.000 1.139 62 I CA 1.065 62.385 61.300 0.034 0.000 1.438 62 I CB -0.142 37.881 38.000 0.038 0.000 1.085 62 I HN 0.186 nan 8.210 nan 0.000 0.427 63 I N 0.661 121.250 120.570 0.033 0.000 2.202 63 I HA -0.224 3.946 4.170 0.000 0.000 0.242 63 I C 1.731 177.866 176.117 0.030 0.000 1.091 63 I CA 0.797 62.117 61.300 0.033 0.000 1.368 63 I CB -0.163 37.850 38.000 0.023 0.000 1.058 63 I HN 0.270 nan 8.210 nan 0.000 0.410 67 D N 0.769 121.197 120.400 0.046 0.000 2.144 67 D HA -0.115 4.525 4.640 0.000 0.000 0.199 67 D C 1.895 178.184 176.300 -0.018 0.000 0.984 67 D CA 1.690 55.708 54.000 0.031 0.000 0.834 67 D CB -0.148 40.664 40.800 0.021 0.000 0.955 67 D HN 0.671 nan 8.370 nan 0.000 0.465 68 Q N -0.673 119.092 119.800 -0.057 0.000 2.297 68 Q HA -0.034 4.306 4.340 0.000 0.000 0.204 68 Q C 1.610 177.516 176.000 -0.157 0.000 0.962 68 Q CA 1.103 56.855 55.803 -0.084 0.000 0.879 68 Q CB 0.230 28.923 28.738 -0.075 0.000 0.947 68 Q HN 0.233 nan 8.270 nan 0.000 0.462 69 T N -0.483 113.894 114.554 -0.294 0.000 3.033 69 T HA 0.101 4.451 4.350 0.000 0.000 0.248 69 T C -0.051 174.300 174.700 -0.581 0.000 1.040 69 T CA 0.427 62.190 62.100 -0.560 0.000 1.133 69 T CB 0.184 68.500 68.868 -0.919 0.000 0.895 69 T HN -0.031 nan 8.240 nan 0.000 0.465 70 F N 1.088 121.032 119.950 -0.009 0.000 2.507 70 F HA 0.528 5.055 4.527 0.000 0.000 0.327 70 F C 1.336 177.129 175.800 -0.011 0.000 1.068 70 F CA -1.305 56.688 58.000 -0.010 0.000 0.965 70 F CB 1.374 40.366 39.000 -0.014 0.000 1.192 70 F HN -0.220 nan 8.300 nan 0.000 0.476 71 Q N 0.317 120.225 119.800 0.180 0.000 2.250 71 Q HA 0.041 4.381 4.340 0.000 0.000 0.200 71 Q C 0.048 176.091 176.000 0.073 0.000 0.941 71 Q CA 0.841 56.698 55.803 0.089 0.000 0.872 71 Q CB 0.287 29.062 28.738 0.062 0.000 0.965 71 Q HN 0.551 nan 8.270 nan 0.000 0.480 72 N N -0.070 118.676 118.700 0.076 0.000 2.672 72 N HA 0.210 4.950 4.740 0.000 0.000 0.295 72 N C -1.966 173.545 175.510 0.001 0.000 1.924 72 N CA 0.033 53.101 53.050 0.030 0.000 0.851 72 N CB 1.254 39.750 38.487 0.016 0.000 1.281 72 N HN -0.172 nan 8.380 nan 0.000 0.494 73 V N 1.409 121.329 119.914 0.011 0.000 2.577 73 V HA 0.422 4.542 4.120 0.000 0.000 0.303 73 V C -0.948 175.127 176.094 -0.032 0.000 1.042 73 V CA -0.873 61.403 62.300 -0.040 0.000 0.872 73 V CB 2.030 33.825 31.823 -0.047 0.000 0.998 73 V HN 0.320 nan 8.190 nan 0.000 0.423 74 D N 4.138 124.494 120.400 -0.073 0.000 2.269 74 D HA 0.713 5.353 4.640 0.000 0.000 0.244 74 D C -0.730 175.493 176.300 -0.128 0.000 0.992 74 D CA -0.584 53.372 54.000 -0.074 0.000 0.894 74 D CB 1.976 42.739 40.800 -0.062 0.000 1.248 74 D HN 0.257 nan 8.370 nan 0.000 0.468 75 I N 0.463 120.975 120.570 -0.096 0.000 2.412 75 I HA 0.243 4.413 4.170 0.000 0.000 0.296 75 I C -0.248 175.805 176.117 -0.108 0.000 0.987 75 I CA -0.520 60.714 61.300 -0.111 0.000 1.180 75 I CB 1.658 39.633 38.000 -0.043 0.000 1.340 75 I HN 0.294 nan 8.210 nan 0.000 0.455 76 Q N 5.978 125.688 119.800 -0.149 0.000 2.341 76 Q HA 0.309 4.649 4.340 0.000 0.000 0.268 76 Q C -0.810 175.207 176.000 0.028 0.000 1.013 76 Q CA -0.534 55.241 55.803 -0.048 0.000 0.798 76 Q CB 1.166 29.892 28.738 -0.020 0.000 1.253 76 Q HN 0.649 nan 8.270 nan 0.000 0.457 77 N N 5.057 123.778 118.700 0.034 0.000 2.430 77 N HA 0.076 4.816 4.740 0.000 0.000 0.265 77 N C 0.381 175.929 175.510 0.064 0.000 1.100 77 N CA -0.122 52.955 53.050 0.046 0.000 0.961 77 N CB 0.675 39.180 38.487 0.030 0.000 1.075 77 N HN 0.642 nan 8.380 nan 0.000 0.478 78 I N 2.182 122.796 120.570 0.073 0.000 3.339 78 I HA 0.131 4.301 4.170 0.000 0.000 0.285 78 I C 1.553 177.693 176.117 0.039 0.000 1.201 78 I CA 0.537 61.876 61.300 0.064 0.000 1.434 78 I CB -0.704 37.340 38.000 0.072 0.000 1.152 78 I HN 0.503 nan 8.210 nan 0.000 0.443 79 G N 0.590 109.411 108.800 0.035 0.000 2.849 79 G HA2 0.273 4.233 3.960 0.000 0.000 0.174 79 G HA3 0.273 4.233 3.960 0.000 0.000 0.174 79 G C 0.027 174.939 174.900 0.021 0.000 1.370 79 G CA -0.235 44.880 45.100 0.024 0.000 1.040 79 G HN 0.025 nan 8.290 nan 0.000 0.582 80 E N -0.177 120.034 120.200 0.017 0.000 2.410 80 E HA 0.141 4.491 4.350 0.000 0.000 0.255 80 E C 1.179 177.790 176.600 0.018 0.000 1.194 80 E CA 0.564 56.973 56.400 0.016 0.000 0.955 80 E CB 0.785 30.493 29.700 0.013 0.000 0.988 80 E HN 0.537 nan 8.360 nan 0.000 0.461 81 T N -2.666 111.898 114.554 0.017 0.000 3.023 81 T HA 0.142 4.492 4.350 0.000 0.000 0.253 81 T C 0.174 174.885 174.700 0.019 0.000 1.038 81 T CA -0.181 61.930 62.100 0.018 0.000 0.962 81 T CB 0.450 69.328 68.868 0.016 0.000 1.018 81 T HN 0.246 nan 8.240 nan 0.000 0.521 82 E N 0.106 120.317 120.200 0.018 0.000 2.343 82 E HA 0.486 4.836 4.350 0.000 0.000 0.278 82 E C -1.688 174.923 176.600 0.019 0.000 0.910 82 E CA -0.703 55.710 56.400 0.021 0.000 0.757 82 E CB 1.957 31.669 29.700 0.019 0.000 1.218 82 E HN 0.189 nan 8.360 nan 0.000 0.435 83 C N 2.049 121.363 119.300 0.022 0.000 2.482 83 C HA 0.531 4.991 4.460 0.000 0.000 0.317 83 C C -0.562 174.443 174.990 0.025 0.000 1.197 83 C CA -0.340 58.688 59.018 0.017 0.000 1.432 83 C CB 0.653 28.400 27.740 0.012 0.000 2.062 83 C HN 0.536 nan 8.230 nan 0.000 0.471 84 V N 7.033 126.958 119.914 0.018 0.000 2.368 84 V HA 0.327 4.447 4.120 0.000 0.000 0.266 84 V C 0.157 176.259 176.094 0.013 0.000 1.045 84 V CA -0.094 62.222 62.300 0.027 0.000 0.899 84 V CB 1.195 33.030 31.823 0.020 0.000 1.006 84 V HN 0.736 nan 8.190 nan 0.000 0.470 85 V N 6.241 126.175 119.914 0.034 0.000 2.407 85 V HA 0.431 4.551 4.120 0.000 0.000 0.278 85 V C 0.105 176.195 176.094 -0.006 0.000 1.037 85 V CA -0.586 61.693 62.300 -0.035 0.000 0.900 85 V CB 1.515 33.296 31.823 -0.070 0.000 0.983 85 V HN 1.028 nan 8.190 nan 0.000 0.459 86 E N 4.094 124.230 120.200 -0.106 0.000 2.199 86 E HA 0.560 4.910 4.350 0.000 0.000 0.265 86 E C -1.602 174.919 176.600 -0.132 0.000 0.882 86 E CA -0.693 55.697 56.400 -0.016 0.000 0.759 86 E CB 1.582 31.292 29.700 0.017 0.000 1.148 86 E HN 0.411 nan 8.360 nan 0.000 0.412 87 F N 2.437 122.428 119.950 0.069 0.000 2.411 87 F HA 0.322 4.849 4.527 0.000 0.000 0.355 87 F C 0.561 176.382 175.800 0.036 0.000 1.117 87 F CA -0.754 57.270 58.000 0.041 0.000 1.139 87 F CB 1.120 40.144 39.000 0.039 0.000 1.120 87 F HN 0.286 nan 8.300 nan 0.000 0.493 88 K N 0.841 121.335 120.400 0.156 0.000 2.202 88 K HA 0.247 4.567 4.320 0.000 0.000 0.264 88 K C 0.760 177.422 176.600 0.105 0.000 1.010 88 K CA -0.007 56.341 56.287 0.101 0.000 0.940 88 K CB 0.401 32.934 32.500 0.054 0.000 0.983 88 K HN 0.659 nan 8.250 nan 0.000 0.475 89 T N 1.632 116.230 114.554 0.073 0.000 3.628 89 T HA -0.164 4.186 4.350 0.000 0.000 0.360 89 T C -1.666 173.067 174.700 0.056 0.000 0.761 89 T CA 0.190 62.324 62.100 0.056 0.000 1.827 89 T CB -2.182 66.710 68.868 0.041 0.000 1.843 89 T HN 0.655 nan 8.240 nan 0.000 0.713 90 P HA 0.000 nan 4.420 nan 0.000 0.216 90 P CA 0.000 63.132 63.100 0.053 0.000 0.800 90 P CB 0.000 31.722 31.700 0.037 0.000 0.726