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 2qbf_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV L 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 0.000 176.598 176.600 -0.003 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 I N -1.704 118.865 120.570 -0.001 0.000 2.913 4 I HA 0.547 4.717 4.170 0.000 0.000 0.302 4 I C -0.641 175.480 176.117 0.005 0.000 1.246 4 I CA -0.920 60.375 61.300 -0.007 0.000 1.010 4 I CB 1.743 39.728 38.000 -0.024 0.000 1.259 4 I HN 0.465 nan 8.210 nan 0.000 0.434 5 R N 1.683 122.186 120.500 0.005 0.000 2.679 5 R HA 0.594 4.934 4.340 0.000 0.000 0.268 5 R C -0.659 175.675 176.300 0.057 0.000 1.044 5 R CA 0.281 56.402 56.100 0.035 0.000 1.105 5 R CB 0.230 30.555 30.300 0.042 0.000 0.989 5 R HN 0.919 nan 8.270 nan 0.000 0.447 6 T N -0.061 114.554 114.554 0.102 0.000 3.097 6 T HA 0.435 4.785 4.350 0.000 0.000 0.332 6 T C -0.480 174.314 174.700 0.155 0.000 1.269 6 T CA -0.998 61.189 62.100 0.145 0.000 1.076 6 T CB 0.934 69.858 68.868 0.094 0.000 1.209 6 T HN 0.305 nan 8.240 nan 0.000 0.474 7 L N 1.974 123.320 121.223 0.206 0.000 2.313 7 L HA 0.813 5.153 4.340 0.000 0.000 0.268 7 L C -0.097 176.812 176.870 0.065 0.000 1.010 7 L CA -1.245 53.661 54.840 0.110 0.000 0.814 7 L CB 1.808 43.902 42.059 0.058 0.000 1.304 7 L HN 0.878 nan 8.230 nan 0.000 0.441 8 Q N -0.060 119.750 119.800 0.016 0.000 2.456 8 Q HA 0.891 5.231 4.340 0.000 0.000 0.283 8 Q C -0.906 175.076 176.000 -0.031 0.000 1.084 8 Q CA -0.981 54.823 55.803 0.002 0.000 0.801 8 Q CB 2.953 31.696 28.738 0.008 0.000 1.434 8 Q HN 0.769 nan 8.270 nan 0.000 0.419 9 G N 0.644 109.422 108.800 -0.037 0.000 2.506 9 G HA2 0.455 4.415 3.960 0.000 0.000 0.292 9 G HA3 0.455 4.415 3.960 0.000 0.000 0.292 9 G C -1.733 173.138 174.900 -0.049 0.000 1.425 9 G CA -1.178 43.889 45.100 -0.055 0.000 0.788 9 G HN 0.825 nan 8.290 nan 0.000 0.490 10 R N -0.540 119.927 120.500 -0.055 0.000 2.340 10 R HA 0.516 4.856 4.340 0.000 0.000 0.300 10 R C -0.396 175.870 176.300 -0.056 0.000 1.069 10 R CA -0.564 55.507 56.100 -0.048 0.000 0.984 10 R CB 1.335 31.607 30.300 -0.047 0.000 1.003 10 R HN 0.183 nan 8.270 nan 0.000 0.459 11 V N 5.712 125.598 119.914 -0.047 0.000 2.266 11 V HA -0.074 4.046 4.120 0.000 0.000 0.240 11 V C 1.607 177.667 176.094 -0.056 0.000 1.225 11 V CA 0.236 62.505 62.300 -0.053 0.000 1.237 11 V CB 0.382 32.180 31.823 -0.041 0.000 1.343 11 V HN 0.885 nan 8.190 nan 0.000 0.496 12 V N 3.580 123.453 119.914 -0.069 0.000 2.392 12 V HA -0.103 4.017 4.120 0.000 0.000 0.249 12 V C 1.229 177.285 176.094 -0.063 0.000 1.059 12 V CA 2.249 64.510 62.300 -0.065 0.000 1.051 12 V CB 0.563 32.340 31.823 -0.076 0.000 0.658 12 V HN 0.737 nan 8.190 nan 0.000 0.455 13 S N -0.573 115.082 115.700 -0.074 0.000 2.526 13 S HA 0.534 5.004 4.470 0.000 0.000 0.293 13 S C -1.097 173.470 174.600 -0.056 0.000 1.092 13 S CA -0.469 57.691 58.200 -0.065 0.000 0.980 13 S CB 1.561 64.712 63.200 -0.083 0.000 1.048 13 S HN 0.574 nan 8.310 nan 0.000 0.483 14 D N 2.674 123.049 120.400 -0.041 0.000 2.472 14 D HA 0.448 5.088 4.640 0.000 0.000 0.248 14 D C -0.082 176.202 176.300 -0.027 0.000 1.271 14 D CA -0.238 53.742 54.000 -0.034 0.000 0.888 14 D CB 0.624 41.405 40.800 -0.031 0.000 1.337 14 D HN 0.429 nan 8.370 nan 0.000 0.526 15 K N 0.810 121.196 120.400 -0.024 0.000 2.755 15 K HA 0.407 4.727 4.320 0.000 0.000 0.214 15 K C 0.604 177.196 176.600 -0.012 0.000 1.572 15 K CA 0.153 56.431 56.287 -0.016 0.000 1.020 15 K CB 0.094 32.587 32.500 -0.012 0.000 1.905 15 K HN 0.233 nan 8.250 nan 0.000 0.467 16 M N 2.600 122.197 119.600 -0.006 0.000 2.216 16 M HA -0.085 4.395 4.480 0.000 0.000 0.328 16 M C -0.372 175.920 176.300 -0.014 0.000 1.062 16 M CA 1.056 56.356 55.300 0.001 0.000 1.012 16 M CB 0.145 32.756 32.600 0.019 0.000 1.622 16 M HN 0.114 nan 8.290 nan 0.000 0.448 17 E N 3.764 123.957 120.200 -0.011 0.000 2.299 17 E HA 0.025 4.375 4.350 0.000 0.000 0.272 17 E C 0.233 176.800 176.600 -0.055 0.000 1.043 17 E CA -0.064 56.321 56.400 -0.024 0.000 0.895 17 E CB 0.463 30.157 29.700 -0.009 0.000 1.011 17 E HN 0.542 nan 8.360 nan 0.000 0.432 18 K N 0.224 120.564 120.400 -0.100 0.000 3.564 18 K HA -0.181 4.139 4.320 0.000 0.000 0.278 18 K C -0.110 176.326 176.600 -0.273 0.000 1.048 18 K CA 1.267 57.416 56.287 -0.230 0.000 1.109 18 K CB -1.205 31.130 32.500 -0.275 0.000 1.405 18 K HN 0.435 nan 8.250 nan 0.000 0.452 19 S N 0.644 116.277 115.700 -0.112 0.000 2.499 19 S HA 0.593 5.063 4.470 0.000 0.000 0.279 19 S C -0.228 174.360 174.600 -0.021 0.000 1.219 19 S CA -0.672 57.510 58.200 -0.031 0.000 1.062 19 S CB 1.615 64.844 63.200 0.049 0.000 0.978 19 S HN 0.239 nan 8.310 nan 0.000 0.489 20 I N 2.359 122.925 120.570 -0.006 0.000 2.828 20 I HA 0.490 4.661 4.170 0.000 0.000 0.302 20 I C -1.229 174.852 176.117 -0.060 0.000 1.101 20 I CA -0.692 60.589 61.300 -0.031 0.000 1.031 20 I CB 2.218 40.198 38.000 -0.033 0.000 1.231 20 I HN 0.422 nan 8.210 nan 0.000 0.427 21 V N 6.063 125.904 119.914 -0.121 0.000 2.409 21 V HA 0.642 4.762 4.120 0.000 0.000 0.291 21 V C -0.565 175.431 176.094 -0.163 0.000 1.020 21 V CA -0.722 61.440 62.300 -0.229 0.000 0.848 21 V CB 1.444 33.079 31.823 -0.313 0.000 0.990 21 V HN 0.414 nan 8.190 nan 0.000 0.430 22 V N 3.023 122.838 119.914 -0.164 0.000 2.769 22 V HA 0.866 4.986 4.120 0.000 0.000 0.312 22 V C 0.283 176.289 176.094 -0.146 0.000 1.061 22 V CA -0.682 61.540 62.300 -0.129 0.000 0.931 22 V CB 2.058 33.821 31.823 -0.101 0.000 1.010 22 V HN 1.006 nan 8.190 nan 0.000 0.433 23 A N 4.154 126.903 122.820 -0.119 0.000 2.305 23 A HA 0.902 5.222 4.320 0.000 0.000 0.322 23 A C -0.971 176.546 177.584 -0.112 0.000 1.187 23 A CA -0.344 51.624 52.037 -0.114 0.000 0.825 23 A CB 0.519 19.464 19.000 -0.091 0.000 1.164 23 A HN 0.659 nan 8.150 nan 0.000 0.498 24 I N 2.197 122.694 120.570 -0.122 0.000 2.411 24 I HA 0.258 4.428 4.170 0.000 0.000 0.284 24 I C 0.218 176.274 176.117 -0.101 0.000 1.012 24 I CA 0.111 61.341 61.300 -0.116 0.000 1.119 24 I CB 1.647 39.559 38.000 -0.146 0.000 1.261 24 I HN 0.768 nan 8.210 nan 0.000 0.448 25 E N 6.166 126.306 120.200 -0.101 0.000 2.376 25 E HA 0.725 5.075 4.350 0.000 0.000 0.254 25 E C -0.310 176.219 176.600 -0.118 0.000 1.213 25 E CA -0.729 55.601 56.400 -0.117 0.000 0.945 25 E CB 0.918 30.530 29.700 -0.148 0.000 1.057 25 E HN 0.536 nan 8.360 nan 0.000 0.479 26 R N -0.104 120.310 120.500 -0.143 0.000 2.858 26 R HA 0.212 4.552 4.340 0.000 0.000 0.252 26 R C -1.559 174.708 176.300 -0.055 0.000 1.063 26 R CA -0.755 55.289 56.100 -0.093 0.000 0.955 26 R CB -0.047 30.244 30.300 -0.015 0.000 1.259 26 R HN 0.244 nan 8.270 nan 0.000 0.477 27 F N 1.098 121.092 119.950 0.073 0.000 2.390 27 F HA 0.676 5.203 4.527 0.000 0.000 0.307 27 F C 0.549 176.453 175.800 0.173 0.000 1.227 27 F CA -0.095 57.993 58.000 0.146 0.000 1.179 27 F CB 1.492 40.586 39.000 0.157 0.000 1.280 27 F HN 0.362 nan 8.300 nan 0.000 0.548 28 V N 2.063 122.299 119.914 0.536 0.000 2.881 28 V HA 0.168 4.288 4.120 0.000 0.000 0.275 28 V C -1.263 174.836 176.094 0.007 0.000 1.518 28 V CA -1.128 61.313 62.300 0.236 0.000 0.936 28 V CB 1.504 33.392 31.823 0.108 0.000 1.165 28 V HN 0.731 nan 8.190 nan 0.000 0.447 29 K N 5.620 125.863 120.400 -0.261 0.000 2.312 29 K HA 0.277 4.597 4.320 0.000 0.000 0.287 29 K C -0.147 176.305 176.600 -0.247 0.000 1.062 29 K CA -0.541 55.372 56.287 -0.622 0.000 0.934 29 K CB 0.344 32.433 32.500 -0.684 0.000 1.027 29 K HN 0.940 nan 8.250 nan 0.000 0.478 30 H N 6.669 125.599 119.070 -0.234 0.000 3.091 30 H HA 0.008 4.564 4.556 0.000 0.000 0.289 30 H C -1.747 173.478 175.328 -0.171 0.000 0.995 30 H CA -1.249 54.714 56.048 -0.142 0.000 1.461 30 H CB 1.037 30.776 29.762 -0.037 0.000 1.510 30 H HN 0.443 nan 8.280 nan 0.000 0.546 31 P HA -0.042 nan 4.420 nan 0.000 0.288 31 P C 0.744 178.032 177.300 -0.021 0.000 1.448 31 P CA 0.854 63.918 63.100 -0.060 0.000 0.764 31 P CB -0.179 31.453 31.700 -0.114 0.000 1.472 32 I N -4.716 115.866 120.570 0.019 0.000 4.529 32 I HA 0.039 4.209 4.170 0.000 0.000 0.408 32 I C 0.430 176.533 176.117 -0.022 0.000 0.875 32 I CA -0.004 61.242 61.300 -0.090 0.000 1.409 32 I CB 0.219 38.069 38.000 -0.249 0.000 2.931 32 I HN -0.241 nan 8.210 nan 0.000 0.872 33 Y N -0.038 120.212 120.300 -0.082 0.000 2.589 33 Y HA 0.359 4.909 4.550 0.000 0.000 0.271 33 Y C 1.959 177.798 175.900 -0.101 0.000 1.107 33 Y CA 0.304 58.289 58.100 -0.192 0.000 1.273 33 Y CB 1.213 39.383 38.460 -0.483 0.000 1.266 33 Y HN 0.253 nan 8.280 nan 0.000 0.504 34 G N 1.212 110.058 108.800 0.075 0.000 2.729 34 G HA2 -0.372 3.588 3.960 0.000 0.000 0.216 34 G HA3 -0.372 3.588 3.960 0.000 0.000 0.216 34 G C 0.299 175.103 174.900 -0.160 0.000 1.252 34 G CA 0.065 45.125 45.100 -0.067 0.000 0.751 34 G HN 0.198 nan 8.290 nan 0.000 0.527 35 K N 1.464 121.865 120.400 0.002 0.000 2.513 35 K HA 0.174 4.494 4.320 0.000 0.000 0.275 35 K C -0.480 176.135 176.600 0.025 0.000 1.025 35 K CA 0.179 56.504 56.287 0.063 0.000 1.125 35 K CB -0.486 32.076 32.500 0.103 0.000 0.843 35 K HN 0.171 nan 8.250 nan 0.000 0.486 36 F N 6.469 126.470 119.950 0.085 0.000 2.434 36 F HA 0.262 4.789 4.527 0.000 0.000 0.358 36 F C 0.464 176.412 175.800 0.247 0.000 1.136 36 F CA -0.342 57.728 58.000 0.117 0.000 1.157 36 F CB 0.155 39.100 39.000 -0.093 0.000 1.167 36 F HN 0.320 nan 8.300 nan 0.000 0.539 37 I N 2.928 123.699 120.570 0.334 0.000 2.713 37 I HA 0.221 4.391 4.170 0.000 0.000 0.300 37 I C 0.129 176.399 176.117 0.255 0.000 1.009 37 I CA -0.900 60.557 61.300 0.262 0.000 1.305 37 I CB 1.190 39.293 38.000 0.172 0.000 1.430 37 I HN 0.394 nan 8.210 nan 0.000 0.546 38 K N 4.254 124.734 120.400 0.134 0.000 2.292 38 K HA 0.408 4.728 4.320 0.000 0.000 0.270 38 K C -0.714 175.884 176.600 -0.004 0.000 1.062 38 K CA -0.608 55.684 56.287 0.007 0.000 0.916 38 K CB 0.605 33.063 32.500 -0.069 0.000 1.166 38 K HN 0.393 nan 8.250 nan 0.000 0.458 39 R N 1.452 121.947 120.500 -0.009 0.000 2.536 39 R HA 0.463 4.803 4.340 0.000 0.000 0.279 39 R C -0.797 175.476 176.300 -0.045 0.000 1.001 39 R CA -0.352 55.739 56.100 -0.016 0.000 1.027 39 R CB 1.953 32.250 30.300 -0.004 0.000 1.096 39 R HN 0.547 nan 8.270 nan 0.000 0.502 40 T N 0.846 115.373 114.554 -0.045 0.000 2.886 40 T HA 0.498 4.848 4.350 0.000 0.000 0.292 40 T C -0.870 173.793 174.700 -0.063 0.000 1.012 40 T CA -0.711 61.352 62.100 -0.062 0.000 0.982 40 T CB 1.818 70.649 68.868 -0.061 0.000 1.018 40 T HN 0.427 nan 8.240 nan 0.000 0.451 41 T N 3.396 117.900 114.554 -0.083 0.000 2.792 41 T HA 0.435 4.785 4.350 0.000 0.000 0.280 41 T C -0.350 174.276 174.700 -0.122 0.000 0.990 41 T CA -0.861 61.183 62.100 -0.094 0.000 0.960 41 T CB 1.146 69.948 68.868 -0.110 0.000 0.939 41 T HN 0.328 nan 8.240 nan 0.000 0.439 42 K N 3.200 123.538 120.400 -0.103 0.000 2.263 42 K HA 0.518 4.838 4.320 0.000 0.000 0.272 42 K C -0.971 175.554 176.600 -0.125 0.000 1.033 42 K CA -0.694 55.514 56.287 -0.131 0.000 0.884 42 K CB 0.859 33.288 32.500 -0.119 0.000 1.107 42 K HN 0.259 nan 8.250 nan 0.000 0.460 43 L N 2.167 123.278 121.223 -0.187 0.000 2.332 43 L HA 0.348 4.688 4.340 0.000 0.000 0.269 43 L C -0.346 176.466 176.870 -0.097 0.000 1.016 43 L CA -0.694 54.077 54.840 -0.116 0.000 0.809 43 L CB 1.015 42.836 42.059 -0.397 0.000 1.280 43 L HN 0.484 nan 8.230 nan 0.000 0.447 44 H N 0.051 119.094 119.070 -0.045 0.000 2.643 44 H HA 0.468 5.024 4.556 0.000 0.000 0.259 44 H C -0.338 175.038 175.328 0.080 0.000 1.298 44 H CA -0.678 55.380 56.048 0.016 0.000 1.301 44 H CB 0.217 30.000 29.762 0.035 0.000 1.422 44 H HN 0.189 nan 8.280 nan 0.000 0.521 45 V N 1.032 121.029 119.914 0.138 0.000 3.503 45 V HA 0.012 4.132 4.120 0.000 0.000 0.300 45 V C 0.447 176.658 176.094 0.195 0.000 1.099 45 V CA -0.281 62.131 62.300 0.186 0.000 1.117 45 V CB 0.516 32.411 31.823 0.121 0.000 1.122 45 V HN 0.745 nan 8.190 nan 0.000 0.476 46 H N 0.675 119.809 119.070 0.108 0.000 2.587 46 H HA 0.459 5.015 4.556 0.000 0.000 0.325 46 H C -1.167 174.195 175.328 0.056 0.000 1.012 46 H CA -0.509 55.585 56.048 0.077 0.000 1.213 46 H CB 1.054 30.860 29.762 0.073 0.000 1.431 46 H HN 0.665 nan 8.280 nan 0.000 0.492 47 D N 4.328 124.566 120.400 -0.271 0.000 2.460 47 D HA 0.072 4.712 4.640 0.000 0.000 0.268 47 D C 0.795 176.949 176.300 -0.242 0.000 1.153 47 D CA -0.265 53.645 54.000 -0.149 0.000 0.929 47 D CB 0.538 41.289 40.800 -0.081 0.000 1.015 47 D HN 0.667 nan 8.370 nan 0.000 0.502 48 E N 1.486 121.576 120.200 -0.183 0.000 2.147 48 E HA -0.184 4.166 4.350 0.000 0.000 0.199 48 E C 0.582 177.158 176.600 -0.040 0.000 1.005 48 E CA 0.923 57.280 56.400 -0.072 0.000 0.810 48 E CB 0.333 30.118 29.700 0.141 0.000 0.736 48 E HN 0.494 nan 8.360 nan 0.000 0.460 49 N N 0.396 119.082 118.700 -0.024 0.000 2.280 49 N HA -0.031 4.709 4.740 0.000 0.000 0.192 49 N C -0.265 175.229 175.510 -0.026 0.000 1.109 49 N CA 0.264 53.306 53.050 -0.014 0.000 0.855 49 N CB 0.160 38.647 38.487 0.001 0.000 0.974 49 N HN 0.146 nan 8.380 nan 0.000 0.482 50 N N 1.097 119.769 118.700 -0.047 0.000 2.681 50 N HA -0.242 4.498 4.740 0.000 0.000 0.250 50 N C 0.927 176.422 175.510 -0.026 0.000 1.133 50 N CA 1.100 54.124 53.050 -0.044 0.000 0.732 50 N CB -1.275 37.188 38.487 -0.039 0.000 1.107 50 N HN 0.610 nan 8.380 nan 0.000 0.559 51 E N -0.668 119.522 120.200 -0.018 0.000 2.160 51 E HA -0.213 4.137 4.350 0.000 0.000 0.195 51 E C 0.726 177.320 176.600 -0.010 0.000 0.991 51 E CA 1.335 57.729 56.400 -0.009 0.000 0.810 51 E CB -0.395 29.303 29.700 -0.002 0.000 0.742 51 E HN 0.661 nan 8.360 nan 0.000 0.466 52 C N 1.307 120.600 119.300 -0.012 0.000 2.435 52 C HA 0.779 5.239 4.460 0.000 0.000 0.375 52 C C 0.963 175.942 174.990 -0.018 0.000 1.281 52 C CA -0.538 58.473 59.018 -0.012 0.000 1.963 52 C CB 0.426 28.160 27.740 -0.009 0.000 2.490 52 C HN 0.321 nan 8.230 nan 0.000 0.557 53 G N 2.317 111.108 108.800 -0.016 0.000 2.568 53 G HA2 0.551 4.511 3.960 0.000 0.000 0.293 53 G HA3 0.551 4.511 3.960 0.000 0.000 0.293 53 G C -0.553 174.334 174.900 -0.022 0.000 1.347 53 G CA -1.003 44.086 45.100 -0.019 0.000 1.039 53 G HN 1.058 nan 8.290 nan 0.000 0.523 54 I N -0.296 120.260 120.570 -0.023 0.000 2.638 54 I HA 0.408 4.578 4.170 0.000 0.000 0.286 54 I C 1.311 177.413 176.117 -0.025 0.000 1.088 54 I CA 1.258 62.542 61.300 -0.027 0.000 1.397 54 I CB 0.898 38.882 38.000 -0.026 0.000 1.414 54 I HN 1.062 nan 8.210 nan 0.000 0.566 55 G N 4.199 112.982 108.800 -0.029 0.000 2.221 55 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 55 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 55 G C -0.537 174.349 174.900 -0.024 0.000 1.041 55 G CA 0.209 45.293 45.100 -0.027 0.000 0.807 55 G HN 0.704 nan 8.290 nan 0.000 0.502 56 D N -1.177 119.209 120.400 -0.024 0.000 2.198 56 D HA 0.516 5.156 4.640 0.000 0.000 0.247 56 D C 0.433 176.722 176.300 -0.020 0.000 1.010 56 D CA -0.434 53.555 54.000 -0.019 0.000 0.880 56 D CB 1.853 42.644 40.800 -0.016 0.000 1.209 56 D HN 0.034 nan 8.370 nan 0.000 0.451 57 V N 2.786 122.691 119.914 -0.015 0.000 2.222 57 V HA 0.163 4.283 4.120 0.000 0.000 0.253 57 V C 0.233 176.323 176.094 -0.007 0.000 1.210 57 V CA -0.439 61.853 62.300 -0.014 0.000 1.079 57 V CB -0.349 31.467 31.823 -0.012 0.000 1.265 57 V HN 0.394 nan 8.190 nan 0.000 0.494 58 V N 1.417 121.327 119.914 -0.006 0.000 2.973 58 V HA 0.705 4.825 4.120 0.000 0.000 0.314 58 V C -0.191 175.912 176.094 0.015 0.000 1.066 58 V CA -0.688 61.616 62.300 0.006 0.000 1.021 58 V CB 2.035 33.863 31.823 0.008 0.000 1.076 58 V HN 0.738 nan 8.190 nan 0.000 0.462 59 E N 2.850 123.070 120.200 0.033 0.000 2.238 59 E HA 0.648 4.998 4.350 0.000 0.000 0.267 59 E C -1.340 175.312 176.600 0.087 0.000 0.887 59 E CA -0.878 55.553 56.400 0.052 0.000 0.769 59 E CB 2.108 31.836 29.700 0.047 0.000 1.187 59 E HN 0.907 nan 8.360 nan 0.000 0.416 60 I N 0.101 120.754 120.570 0.138 0.000 3.279 60 I HA 0.644 4.814 4.170 0.000 0.000 0.315 60 I C -1.273 175.030 176.117 0.311 0.000 1.187 60 I CA -1.222 60.208 61.300 0.218 0.000 0.953 60 I CB 1.529 39.694 38.000 0.275 0.000 1.279 60 I HN 0.801 nan 8.210 nan 0.000 0.465 61 R N 0.815 121.483 120.500 0.279 0.000 2.808 61 R HA 0.599 4.939 4.340 0.000 0.000 0.272 61 R C -1.031 175.055 176.300 -0.356 0.000 0.995 61 R CA -0.749 55.388 56.100 0.061 0.000 0.917 61 R CB 2.042 32.327 30.300 -0.025 0.000 1.217 61 R HN 0.739 nan 8.270 nan 0.000 0.471 62 E N 1.198 120.774 120.200 -1.039 0.000 2.360 62 E HA 0.253 4.603 4.350 0.000 0.000 0.269 62 E C -0.515 175.701 176.600 -0.641 0.000 1.022 62 E CA -0.390 55.125 56.400 -1.476 0.000 0.887 62 E CB 0.796 29.688 29.700 -1.347 0.000 0.990 62 E HN 0.714 nan 8.360 nan 0.000 0.426 63 C N 2.525 121.523 119.300 -0.504 0.000 3.311 63 C HA 0.701 5.161 4.460 0.000 0.000 0.366 63 C C -0.394 174.481 174.990 -0.192 0.000 1.694 63 C CA -1.145 57.718 59.018 -0.258 0.000 1.244 63 C CB 0.319 27.961 27.740 -0.164 0.000 2.038 63 C HN 1.044 nan 8.230 nan 0.000 0.436 64 R N 1.635 122.059 120.500 -0.127 0.000 2.734 64 R HA 0.437 4.777 4.340 0.000 0.000 0.266 64 R C -2.293 173.964 176.300 -0.071 0.000 1.044 64 R CA -0.076 55.970 56.100 -0.091 0.000 1.128 64 R CB -0.102 30.153 30.300 -0.074 0.000 1.010 64 R HN 0.670 nan 8.270 nan 0.000 0.461 65 P HA -0.007 nan 4.420 nan 0.000 0.263 65 P C -0.231 177.052 177.300 -0.028 0.000 1.247 65 P CA 0.065 63.153 63.100 -0.021 0.000 0.876 65 P CB 0.379 32.072 31.700 -0.012 0.000 0.928 66 L N 2.133 123.339 121.223 -0.029 0.000 2.395 66 L HA 0.109 4.449 4.340 0.000 0.000 0.218 66 L C 1.365 178.228 176.870 -0.013 0.000 1.130 66 L CA 1.086 55.892 54.840 -0.056 0.000 0.826 66 L CB -0.766 41.220 42.059 -0.121 0.000 0.941 66 L HN 0.474 nan 8.230 nan 0.000 0.451 67 S N -1.617 114.090 115.700 0.011 0.000 2.688 67 S HA 0.206 4.676 4.470 0.000 0.000 0.269 67 S C -1.099 173.506 174.600 0.008 0.000 1.060 67 S CA -1.108 57.101 58.200 0.016 0.000 0.844 67 S CB 0.441 63.664 63.200 0.039 0.000 1.095 67 S HN 0.092 nan 8.310 nan 0.000 0.466 68 K N 1.601 121.998 120.400 -0.004 0.000 2.561 68 K HA 0.124 4.444 4.320 0.000 0.000 0.280 68 K C 0.756 177.321 176.600 -0.059 0.000 0.975 68 K CA 1.467 57.739 56.287 -0.025 0.000 1.024 68 K CB -0.194 32.291 32.500 -0.026 0.000 0.883 68 K HN 1.551 nan 8.250 nan 0.000 0.496 69 T N 0.347 114.849 114.554 -0.087 0.000 3.799 69 T HA -0.267 4.083 4.350 0.000 0.000 0.358 69 T C -0.376 174.224 174.700 -0.166 0.000 0.759 69 T CA 1.724 63.708 62.100 -0.194 0.000 1.869 69 T CB -1.246 67.389 68.868 -0.388 0.000 1.837 69 T HN 0.790 nan 8.240 nan 0.000 0.762 70 K N -0.327 120.073 120.400 0.001 0.000 2.729 70 K HA 0.500 4.820 4.320 0.000 0.000 0.269 70 K C -0.233 176.447 176.600 0.133 0.000 1.065 70 K CA -0.319 56.032 56.287 0.107 0.000 1.000 70 K CB 0.913 33.477 32.500 0.108 0.000 1.283 70 K HN 0.089 nan 8.250 nan 0.000 0.491 71 S N 2.406 118.248 115.700 0.237 0.000 2.960 71 S HA 0.207 4.677 4.470 0.000 0.000 0.256 71 S C -1.103 173.565 174.600 0.112 0.000 1.017 71 S CA -0.544 57.746 58.200 0.150 0.000 1.144 71 S CB 0.165 63.431 63.200 0.110 0.000 1.109 71 S HN 0.491 nan 8.310 nan 0.000 0.638 72 W N 1.418 122.745 121.300 0.046 0.000 2.736 72 W HA 0.666 5.326 4.660 0.000 0.000 0.335 72 W C -0.075 176.486 176.519 0.070 0.000 1.059 72 W CA -0.387 56.987 57.345 0.048 0.000 1.226 72 W CB 1.236 30.727 29.460 0.053 0.000 1.416 72 W HN -0.226 nan 8.180 nan 0.000 0.505 73 T N 4.313 119.010 114.554 0.238 0.000 2.887 73 T HA 0.361 4.711 4.350 0.000 0.000 0.288 73 T C -0.817 173.993 174.700 0.184 0.000 1.021 73 T CA -0.708 61.509 62.100 0.196 0.000 1.000 73 T CB 1.117 70.043 68.868 0.098 0.000 1.034 73 T HN 0.316 nan 8.240 nan 0.000 0.467 74 L N 5.109 126.430 121.223 0.163 0.000 2.416 74 L HA 0.318 4.658 4.340 0.000 0.000 0.272 74 L C 1.100 178.025 176.870 0.091 0.000 1.161 74 L CA 0.278 55.188 54.840 0.117 0.000 0.845 74 L CB 0.856 42.966 42.059 0.084 0.000 1.119 74 L HN 0.677 nan 8.230 nan 0.000 0.464 75 V N 3.182 123.143 119.914 0.078 0.000 2.788 75 V HA 0.355 4.475 4.120 0.000 0.000 0.241 75 V C 0.604 176.724 176.094 0.043 0.000 1.083 75 V CA 0.675 63.009 62.300 0.057 0.000 1.103 75 V CB 0.025 31.881 31.823 0.056 0.000 0.800 75 V HN 1.050 nan 8.190 nan 0.000 0.476 76 R N -1.149 119.376 120.500 0.041 0.000 2.780 76 R HA 0.645 4.985 4.340 0.000 0.000 0.280 76 R C -2.113 174.201 176.300 0.024 0.000 1.016 76 R CA -0.354 55.763 56.100 0.029 0.000 0.854 76 R CB 1.446 31.761 30.300 0.024 0.000 1.293 76 R HN -0.028 nan 8.270 nan 0.000 0.483 77 V N 1.416 121.340 119.914 0.016 0.000 2.547 77 V HA 0.430 4.550 4.120 0.000 0.000 0.299 77 V C 0.227 176.326 176.094 0.009 0.000 1.040 77 V CA -0.528 61.779 62.300 0.011 0.000 0.913 77 V CB 1.813 33.640 31.823 0.006 0.000 0.992 77 V HN 0.663 nan 8.190 nan 0.000 0.449 78 V N 1.801 121.719 119.914 0.006 0.000 3.253 78 V HA 0.448 4.568 4.120 0.000 0.000 0.320 78 V C 0.102 176.196 176.094 0.001 0.000 1.442 78 V CA -0.049 62.254 62.300 0.005 0.000 1.097 78 V CB -0.156 31.671 31.823 0.006 0.000 1.008 78 V HN 1.000 nan 8.190 nan 0.000 0.463 79 E N 1.180 121.379 120.200 -0.001 0.000 3.064 79 E HA 0.232 4.582 4.350 0.000 0.000 0.362 79 E C -1.101 175.496 176.600 -0.005 0.000 1.042 79 E CA -0.412 55.986 56.400 -0.004 0.000 0.686 79 E CB 0.490 30.186 29.700 -0.006 0.000 1.368 79 E HN 0.312 nan 8.360 nan 0.000 0.437 80 K N 3.027 123.424 120.400 -0.004 0.000 2.228 80 K HA 0.681 5.001 4.320 0.000 0.000 0.284 80 K C -0.014 176.582 176.600 -0.007 0.000 1.088 80 K CA 0.338 56.622 56.287 -0.006 0.000 0.941 80 K CB 0.717 33.215 32.500 -0.004 0.000 1.158 80 K HN 0.684 nan 8.250 nan 0.000 0.438 81 A N 1.004 123.818 122.820 -0.010 0.000 2.443 81 A HA -0.166 4.154 4.320 0.000 0.000 0.686 81 A C 0.776 178.354 177.584 -0.011 0.000 0.144 81 A CA 0.065 52.095 52.037 -0.011 0.000 0.033 81 A CB -0.918 18.076 19.000 -0.010 0.000 3.972 81 A HN 0.751 nan 8.150 nan 0.000 0.548 82 V N 2.707 122.614 119.914 -0.012 0.000 3.305 82 V HA 0.106 4.226 4.120 0.000 0.000 0.269 82 V C 1.315 177.404 176.094 -0.009 0.000 1.157 82 V CA 1.596 63.890 62.300 -0.011 0.000 1.157 82 V CB -1.061 30.754 31.823 -0.013 0.000 0.772 82 V HN 0.801 nan 8.190 nan 0.000 0.498 83 L N 0.000 121.218 121.223 -0.008 0.000 0.000 83 L HA 0.000 4.340 4.340 0.000 0.000 0.000 83 L CA 0.000 54.836 54.840 -0.007 0.000 0.000 83 L CB 0.000 42.055 42.059 -0.007 0.000 0.000 83 L HN 0.000 nan 8.230 nan 0.000 0.000