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 3i1m_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.286 176.300 -0.023 0.000 0.893 2 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 2 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 3 S N -0.062 115.628 115.700 -0.016 0.000 6.462 3 S HA 0.133 4.603 4.470 0.000 0.000 0.096 3 S C 0.641 175.236 174.600 -0.009 0.000 1.299 3 S CA 0.022 58.212 58.200 -0.016 0.000 1.233 3 S CB -0.396 62.793 63.200 -0.019 0.000 1.853 3 S HN 0.001 nan 8.310 nan 0.000 0.591 4 L N 2.754 123.978 121.223 0.001 0.000 2.270 4 L HA -0.110 4.230 4.340 0.000 0.000 0.217 4 L C 1.247 178.123 176.870 0.010 0.000 1.107 4 L CA 1.931 56.777 54.840 0.009 0.000 0.772 4 L CB -0.968 41.118 42.059 0.045 0.000 0.902 4 L HN 0.487 nan 8.230 nan 0.000 0.439 5 K N -2.019 118.386 120.400 0.008 0.000 10.650 5 K HA -0.272 4.048 4.320 0.000 0.000 0.497 5 K C 0.522 177.130 176.600 0.013 0.000 0.451 5 K CA 1.869 58.160 56.287 0.006 0.000 1.788 5 K CB -1.266 31.234 32.500 0.000 0.000 0.796 5 K HN -0.034 nan 8.250 nan 0.000 1.210 6 K N 2.401 122.810 120.400 0.016 0.000 2.229 6 K HA 0.371 4.691 4.320 0.000 0.000 0.247 6 K C -0.244 176.380 176.600 0.041 0.000 1.117 6 K CA 0.834 57.134 56.287 0.022 0.000 1.036 6 K CB 0.627 33.137 32.500 0.017 0.000 1.654 6 K HN 0.682 nan 8.250 nan 0.000 0.405 7 G N 3.743 112.572 108.800 0.049 0.000 3.421 7 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 7 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 7 G C -2.785 172.186 174.900 0.119 0.000 1.056 7 G CA -1.199 43.950 45.100 0.080 0.000 0.891 7 G HN 0.214 nan 8.290 nan 0.000 0.514 8 P HA 0.579 nan 4.420 nan 0.000 0.272 8 P C -0.414 177.059 177.300 0.288 0.000 1.254 8 P CA -0.287 62.923 63.100 0.184 0.000 0.795 8 P CB 0.376 32.179 31.700 0.173 0.000 1.022 9 F N 1.190 121.201 119.950 0.101 0.000 2.547 9 F HA 0.643 5.170 4.527 0.000 0.000 0.316 9 F C -0.621 175.200 175.800 0.035 0.000 1.121 9 F CA -0.763 57.273 58.000 0.059 0.000 0.911 9 F CB 1.004 40.020 39.000 0.026 0.000 1.179 9 F HN 0.182 nan 8.300 nan 0.000 0.443 10 I N 2.061 122.162 120.570 -0.782 0.000 2.827 10 I HA 0.497 4.667 4.170 0.000 0.000 0.298 10 I C -1.303 174.252 176.117 -0.938 0.000 1.235 10 I CA -0.913 59.970 61.300 -0.695 0.000 1.021 10 I CB 1.950 39.657 38.000 -0.489 0.000 1.259 10 I HN 0.306 nan 8.210 nan 0.000 0.427 11 D N 3.620 123.628 120.400 -0.654 0.000 2.400 11 D HA 0.200 4.840 4.640 0.000 0.000 0.238 11 D C 1.049 176.992 176.300 -0.596 0.000 1.157 11 D CA 0.029 53.662 54.000 -0.612 0.000 0.889 11 D CB 1.658 42.077 40.800 -0.635 0.000 1.199 11 D HN 0.586 nan 8.370 nan 0.000 0.436 12 L N 1.417 122.343 121.223 -0.496 0.000 2.007 12 L HA -0.182 4.158 4.340 0.000 0.000 0.205 12 L C 2.467 179.172 176.870 -0.275 0.000 1.073 12 L CA 0.898 55.553 54.840 -0.310 0.000 0.744 12 L CB -0.549 41.424 42.059 -0.143 0.000 0.898 12 L HN 0.587 nan 8.230 nan 0.000 0.435 13 H N -0.317 118.724 119.070 -0.048 0.000 2.394 13 H HA -0.252 4.304 4.556 0.000 0.000 0.297 13 H C 2.155 177.469 175.328 -0.023 0.000 1.113 13 H CA 1.788 57.825 56.048 -0.019 0.000 1.277 13 H CB -0.658 29.114 29.762 0.016 0.000 1.370 13 H HN 0.297 nan 8.280 nan 0.000 0.506 14 L N 0.885 122.011 121.223 -0.163 0.000 2.156 14 L HA -0.032 4.308 4.340 0.000 0.000 0.208 14 L C 2.417 179.206 176.870 -0.135 0.000 1.095 14 L CA 0.929 55.732 54.840 -0.063 0.000 0.770 14 L CB -0.758 41.244 42.059 -0.095 0.000 0.914 14 L HN 0.211 nan 8.230 nan 0.000 0.439 15 L N -0.236 120.852 121.223 -0.226 0.000 2.046 15 L HA -0.182 4.158 4.340 0.000 0.000 0.208 15 L C 2.418 179.206 176.870 -0.136 0.000 1.077 15 L CA 1.786 56.487 54.840 -0.233 0.000 0.747 15 L CB -0.821 41.063 42.059 -0.290 0.000 0.896 15 L HN 0.274 nan 8.230 nan 0.000 0.432 16 K N -0.402 119.945 120.400 -0.089 0.000 2.026 16 K HA -0.187 4.133 4.320 0.000 0.000 0.208 16 K C 2.026 178.610 176.600 -0.026 0.000 1.048 16 K CA 1.714 57.976 56.287 -0.042 0.000 0.929 16 K CB -0.176 32.319 32.500 -0.009 0.000 0.713 16 K HN 0.311 nan 8.250 nan 0.000 0.439 17 K N 0.506 120.899 120.400 -0.011 0.000 2.281 17 K HA -0.117 4.203 4.320 0.000 0.000 0.203 17 K C 1.832 178.415 176.600 -0.027 0.000 1.046 17 K CA 0.867 57.151 56.287 -0.004 0.000 0.938 17 K CB 0.059 32.571 32.500 0.019 0.000 0.737 17 K HN -0.016 nan 8.250 nan 0.000 0.458 18 V N 0.974 120.856 119.914 -0.053 0.000 2.725 18 V HA -0.096 4.024 4.120 0.000 0.000 0.247 18 V C 1.890 177.956 176.094 -0.047 0.000 1.058 18 V CA 1.312 63.575 62.300 -0.061 0.000 1.080 18 V CB 0.037 31.799 31.823 -0.102 0.000 0.713 18 V HN 0.209 nan 8.190 nan 0.000 0.465 19 E N 0.114 120.287 120.200 -0.045 0.000 2.102 19 E HA -0.096 4.254 4.350 0.000 0.000 0.190 19 E C 2.073 178.662 176.600 -0.019 0.000 0.971 19 E CA 0.603 56.986 56.400 -0.029 0.000 0.821 19 E CB -0.162 29.520 29.700 -0.030 0.000 0.777 19 E HN 0.464 nan 8.360 nan 0.000 0.460 20 K N 1.132 121.522 120.400 -0.017 0.000 2.032 20 K HA -0.046 4.274 4.320 0.000 0.000 0.209 20 K C 0.819 177.412 176.600 -0.011 0.000 1.048 20 K CA 1.139 57.420 56.287 -0.010 0.000 0.927 20 K CB -0.057 32.440 32.500 -0.005 0.000 0.712 20 K HN -0.003 nan 8.250 nan 0.000 0.441 21 A N 1.526 124.337 122.820 -0.015 0.000 3.026 21 A HA 0.289 4.609 4.320 0.000 0.000 0.272 21 A C 0.300 177.873 177.584 -0.020 0.000 1.782 21 A CA -0.116 51.911 52.037 -0.018 0.000 1.451 21 A CB 0.061 19.047 19.000 -0.024 0.000 1.081 21 A HN 0.206 nan 8.150 nan 0.000 0.611 22 V N 0.416 120.322 119.914 -0.014 0.000 5.138 22 V HA 0.019 4.139 4.120 0.000 0.000 0.125 22 V C 1.688 177.778 176.094 -0.007 0.000 1.240 22 V CA 0.712 63.005 62.300 -0.011 0.000 0.974 22 V CB -0.184 31.633 31.823 -0.009 0.000 1.164 22 V HN 0.669 nan 8.190 nan 0.000 0.660 23 E N 0.871 121.068 120.200 -0.005 0.000 2.478 23 E HA -0.005 4.345 4.350 0.000 0.000 0.198 23 E C 1.240 177.839 176.600 -0.002 0.000 1.046 23 E CA 1.245 57.644 56.400 -0.003 0.000 0.870 23 E CB 0.098 29.797 29.700 -0.002 0.000 0.818 23 E HN 0.453 nan 8.360 nan 0.000 0.527 24 S N -0.133 115.565 115.700 -0.004 0.000 2.663 24 S HA 0.441 4.911 4.470 0.000 0.000 0.243 24 S C 0.055 174.653 174.600 -0.003 0.000 1.009 24 S CA 0.053 58.252 58.200 -0.003 0.000 0.988 24 S CB 0.623 63.822 63.200 -0.003 0.000 0.896 24 S HN 0.534 nan 8.310 nan 0.000 0.502 25 G N 3.308 112.105 108.800 -0.005 0.000 2.954 25 G HA2 -0.213 3.747 3.960 0.000 0.000 0.672 25 G HA3 -0.213 3.747 3.960 0.000 0.000 0.672 25 G C -0.256 174.639 174.900 -0.008 0.000 1.598 25 G CA -0.109 44.988 45.100 -0.005 0.000 1.063 25 G HN 0.457 nan 8.290 nan 0.000 0.584 26 D N 0.662 121.056 120.400 -0.011 0.000 2.249 26 D HA 0.554 5.194 4.640 0.000 0.000 0.269 26 D C 0.936 177.231 176.300 -0.007 0.000 1.220 26 D CA 0.934 54.925 54.000 -0.016 0.000 1.016 26 D CB 0.507 41.292 40.800 -0.025 0.000 1.133 26 D HN 1.125 nan 8.370 nan 0.000 0.533 27 K N -2.062 118.334 120.400 -0.006 0.000 1.827 27 K HA 0.247 4.567 4.320 0.000 0.000 0.258 27 K C -0.382 176.222 176.600 0.007 0.000 0.587 27 K CA -0.894 55.393 56.287 0.001 0.000 0.419 27 K CB 0.333 32.831 32.500 -0.003 0.000 1.747 27 K HN 0.204 nan 8.250 nan 0.000 0.564 28 K N 1.384 121.785 120.400 0.003 0.000 2.179 28 K HA 0.328 4.648 4.320 0.000 0.000 0.238 28 K C -2.343 174.256 176.600 -0.002 0.000 1.033 28 K CA -1.902 54.388 56.287 0.005 0.000 0.926 28 K CB 0.261 32.759 32.500 -0.003 0.000 1.151 28 K HN 0.367 nan 8.250 nan 0.000 0.492 29 P HA -0.044 nan 4.420 nan 0.000 0.257 29 P C -0.604 176.678 177.300 -0.029 0.000 1.189 29 P CA 0.084 63.179 63.100 -0.007 0.000 0.780 29 P CB 0.048 31.745 31.700 -0.005 0.000 0.772 30 L N 4.557 125.765 121.223 -0.025 0.000 2.492 30 L HA 0.058 4.398 4.340 0.000 0.000 0.280 30 L C 1.554 178.400 176.870 -0.040 0.000 1.240 30 L CA 1.050 55.875 54.840 -0.026 0.000 0.831 30 L CB -0.284 41.767 42.059 -0.014 0.000 1.100 30 L HN 0.296 nan 8.230 nan 0.000 0.505 31 R N 0.626 121.093 120.500 -0.056 0.000 2.422 31 R HA 0.511 4.851 4.340 0.000 0.000 0.307 31 R C -0.952 175.288 176.300 -0.100 0.000 1.004 31 R CA -0.389 55.643 56.100 -0.113 0.000 0.882 31 R CB 1.436 31.532 30.300 -0.340 0.000 1.164 31 R HN 0.823 nan 8.270 nan 0.000 0.489 32 T N -1.991 112.507 114.554 -0.095 0.000 2.916 32 T HA 0.415 4.765 4.350 0.000 0.000 0.292 32 T C 0.556 175.125 174.700 -0.218 0.000 1.064 32 T CA -0.817 61.273 62.100 -0.018 0.000 1.011 32 T CB 1.566 70.516 68.868 0.138 0.000 1.152 32 T HN 0.589 nan 8.240 nan 0.000 0.510 33 W N 0.261 121.616 121.300 0.092 0.000 3.220 33 W HA 0.238 4.898 4.660 0.000 0.000 0.328 33 W C 1.339 177.886 176.519 0.047 0.000 1.205 33 W CA -0.598 56.756 57.345 0.015 0.000 1.773 33 W CB 0.347 29.760 29.460 -0.079 0.000 1.086 33 W HN 0.641 nan 8.180 nan 0.000 0.622 34 S N 1.852 117.713 115.700 0.269 0.000 4.053 34 S HA 0.050 4.520 4.470 0.000 0.000 0.184 34 S C 1.338 176.002 174.600 0.106 0.000 1.324 34 S CA -0.075 58.238 58.200 0.188 0.000 0.956 34 S CB -0.436 62.850 63.200 0.144 0.000 1.503 34 S HN 0.206 nan 8.310 nan 0.000 0.440 35 R N 1.028 121.589 120.500 0.102 0.000 2.341 35 R HA 0.012 4.352 4.340 0.000 0.000 0.213 35 R C 1.609 177.939 176.300 0.051 0.000 1.082 35 R CA 0.812 56.947 56.100 0.058 0.000 1.017 35 R CB -0.136 30.197 30.300 0.055 0.000 0.860 35 R HN 0.507 nan 8.270 nan 0.000 0.473 36 R N 0.081 120.632 120.500 0.084 0.000 2.334 36 R HA 0.175 4.515 4.340 0.000 0.000 0.216 36 R C 0.054 176.424 176.300 0.118 0.000 0.905 36 R CA 0.006 56.170 56.100 0.107 0.000 1.064 36 R CB 0.629 31.024 30.300 0.159 0.000 1.046 36 R HN -0.076 nan 8.270 nan 0.000 0.508 37 S N 1.278 117.011 115.700 0.056 0.000 2.513 37 S HA 0.157 4.627 4.470 0.000 0.000 0.276 37 S C 0.005 174.635 174.600 0.051 0.000 1.254 37 S CA -0.262 57.942 58.200 0.007 0.000 1.053 37 S CB 1.699 64.848 63.200 -0.085 0.000 0.958 37 S HN 0.032 nan 8.310 nan 0.000 0.491 38 T N 4.567 119.182 114.554 0.101 0.000 2.738 38 T HA 0.237 4.587 4.350 0.000 0.000 0.293 38 T C 0.677 175.529 174.700 0.253 0.000 0.913 38 T CA -0.173 62.028 62.100 0.168 0.000 1.103 38 T CB -0.330 68.659 68.868 0.202 0.000 0.880 38 T HN 0.429 nan 8.240 nan 0.000 0.526 39 I N 4.134 124.830 120.570 0.210 0.000 2.826 39 I HA -0.001 4.169 4.170 0.000 0.000 0.295 39 I C 0.239 176.579 176.117 0.371 0.000 1.213 39 I CA 0.291 61.730 61.300 0.233 0.000 1.436 39 I CB 0.112 38.225 38.000 0.188 0.000 1.348 39 I HN 0.410 nan 8.210 nan 0.000 0.570 40 F N 7.970 127.924 119.950 0.008 0.000 2.403 40 F HA 0.340 4.867 4.527 0.000 0.000 0.326 40 F C -1.267 174.533 175.800 -0.000 0.000 1.081 40 F CA -2.300 55.701 58.000 0.001 0.000 1.041 40 F CB 0.323 39.313 39.000 -0.016 0.000 1.234 40 F HN 0.286 nan 8.300 nan 0.000 0.503 41 P HA -0.187 nan 4.420 nan 0.000 0.216 41 P C 0.884 178.231 177.300 0.077 0.000 1.150 41 P CA 1.820 64.954 63.100 0.057 0.000 0.837 41 P CB -0.188 31.516 31.700 0.006 0.000 0.786 42 N N -1.263 117.513 118.700 0.128 0.000 2.635 42 N HA -0.105 4.635 4.740 0.000 0.000 0.191 42 N C 1.341 176.881 175.510 0.050 0.000 1.155 42 N CA 0.536 53.640 53.050 0.090 0.000 0.927 42 N CB -0.515 38.044 38.487 0.119 0.000 0.976 42 N HN 0.177 nan 8.380 nan 0.000 0.448 43 M N 0.249 119.883 119.600 0.056 0.000 2.534 43 M HA 0.220 4.700 4.480 0.000 0.000 0.263 43 M C 0.314 176.588 176.300 -0.043 0.000 1.152 43 M CA -0.106 55.196 55.300 0.004 0.000 1.145 43 M CB 0.320 32.935 32.600 0.025 0.000 1.333 43 M HN 0.079 nan 8.290 nan 0.000 0.477 44 I N 1.937 122.492 120.570 -0.025 0.000 2.906 44 I HA -0.126 4.044 4.170 0.000 0.000 0.302 44 I C 1.191 177.240 176.117 -0.114 0.000 1.220 44 I CA 1.079 62.343 61.300 -0.060 0.000 1.441 44 I CB -0.400 37.587 38.000 -0.022 0.000 1.336 44 I HN 0.666 nan 8.210 nan 0.000 0.565 45 G N 4.788 113.456 108.800 -0.220 0.000 2.142 45 G HA2 -0.197 3.763 3.960 0.000 0.000 0.225 45 G HA3 -0.197 3.763 3.960 0.000 0.000 0.225 45 G C -0.217 174.436 174.900 -0.411 0.000 1.015 45 G CA -0.196 44.733 45.100 -0.285 0.000 0.716 45 G HN 0.501 nan 8.290 nan 0.000 0.508 46 L N -1.619 119.294 121.223 -0.518 0.000 2.670 46 L HA 0.851 5.191 4.340 0.000 0.000 0.251 46 L C 1.773 178.316 176.870 -0.546 0.000 1.548 46 L CA 0.026 54.627 54.840 -0.399 0.000 1.643 46 L CB 1.444 43.380 42.059 -0.206 0.000 2.174 46 L HN 0.319 nan 8.230 nan 0.000 0.585 47 T N -3.044 111.365 114.554 -0.242 0.000 3.186 47 T HA 0.227 4.577 4.350 0.000 0.000 0.292 47 T C 0.105 174.789 174.700 -0.027 0.000 0.915 47 T CA -0.359 61.680 62.100 -0.101 0.000 0.902 47 T CB -0.421 68.452 68.868 0.009 0.000 1.192 47 T HN 0.263 nan 8.240 nan 0.000 0.563 48 I N 1.995 122.539 120.570 -0.044 0.000 3.442 48 I HA 0.240 4.410 4.170 0.000 0.000 0.358 48 I C 0.426 176.556 176.117 0.022 0.000 1.163 48 I CA -0.560 60.735 61.300 -0.008 0.000 1.629 48 I CB -1.114 36.885 38.000 -0.002 0.000 1.237 48 I HN 0.382 nan 8.210 nan 0.000 0.453 49 A N 6.451 129.283 122.820 0.020 0.000 2.256 49 A HA 0.725 5.045 4.320 0.000 0.000 0.317 49 A C -0.255 177.343 177.584 0.023 0.000 1.318 49 A CA -0.673 51.387 52.037 0.038 0.000 0.894 49 A CB 0.727 19.750 19.000 0.039 0.000 1.165 49 A HN 0.666 nan 8.150 nan 0.000 0.525 50 V N 3.537 123.449 119.914 -0.004 0.000 2.432 50 V HA 0.131 4.251 4.120 0.000 0.000 0.275 50 V C 0.532 176.508 176.094 -0.197 0.000 1.043 50 V CA -0.380 61.877 62.300 -0.071 0.000 0.925 50 V CB 0.766 32.592 31.823 0.005 0.000 0.985 50 V HN 0.984 nan 8.190 nan 0.000 0.466 51 H N 4.821 123.562 119.070 -0.549 0.000 3.001 51 H HA 0.042 4.598 4.556 0.000 0.000 0.334 51 H C 1.082 176.283 175.328 -0.211 0.000 1.034 51 H CA 0.731 56.413 56.048 -0.611 0.000 1.420 51 H CB 0.655 29.972 29.762 -0.743 0.000 1.405 51 H HN 0.799 nan 8.280 nan 0.000 0.593 52 N N 2.703 121.283 118.700 -0.200 0.000 2.177 52 N HA 0.174 4.914 4.740 0.000 0.000 0.218 52 N C 0.981 176.525 175.510 0.056 0.000 1.182 52 N CA 0.390 53.426 53.050 -0.023 0.000 0.882 52 N CB 1.115 39.575 38.487 -0.045 0.000 1.052 52 N HN 0.804 nan 8.380 nan 0.000 0.519 53 G N 1.697 110.602 108.800 0.175 0.000 2.905 53 G HA2 -0.308 3.652 3.960 0.000 0.000 0.199 53 G HA3 -0.308 3.652 3.960 0.000 0.000 0.199 53 G C 1.181 176.182 174.900 0.168 0.000 1.370 53 G CA 0.187 45.435 45.100 0.245 0.000 0.966 53 G HN 0.458 nan 8.290 nan 0.000 0.522 54 R N -0.512 119.948 120.500 -0.066 0.000 2.146 54 R HA 0.605 4.945 4.340 0.000 0.000 0.206 54 R C 1.185 177.365 176.300 -0.201 0.000 1.049 54 R CA 0.957 57.023 56.100 -0.057 0.000 1.029 54 R CB 0.092 30.382 30.300 -0.016 0.000 0.949 54 R HN 0.397 nan 8.270 nan 0.000 0.471 55 Q N 0.051 119.617 119.800 -0.389 0.000 2.648 55 Q HA 0.257 4.597 4.340 0.000 0.000 0.300 55 Q C -1.522 174.248 176.000 -0.385 0.000 0.954 55 Q CA -0.955 54.691 55.803 -0.263 0.000 0.757 55 Q CB 1.948 30.643 28.738 -0.072 0.000 1.482 55 Q HN 0.266 nan 8.270 nan 0.000 0.437 56 H N -0.063 118.846 119.070 -0.268 0.000 2.640 56 H HA 0.370 4.926 4.556 0.000 0.000 0.297 56 H C -0.087 175.169 175.328 -0.119 0.000 1.073 56 H CA -0.382 55.536 56.048 -0.215 0.000 1.305 56 H CB 0.783 30.413 29.762 -0.220 0.000 1.404 56 H HN 0.232 nan 8.280 nan 0.000 0.459 57 V N 2.997 122.907 119.914 -0.006 0.000 2.530 57 V HA 0.414 4.534 4.120 0.000 0.000 0.282 57 V C -2.418 173.703 176.094 0.046 0.000 1.048 57 V CA -2.157 60.156 62.300 0.021 0.000 0.997 57 V CB 1.159 32.997 31.823 0.024 0.000 0.987 57 V HN 0.544 nan 8.190 nan 0.000 0.477 58 P HA 0.278 nan 4.420 nan 0.000 0.271 58 P C -0.709 176.642 177.300 0.085 0.000 1.220 58 P CA 0.094 63.233 63.100 0.065 0.000 0.768 58 P CB 1.219 32.956 31.700 0.061 0.000 0.848 59 V N 3.564 123.539 119.914 0.101 0.000 2.876 59 V HA 0.407 4.527 4.120 0.000 0.000 0.312 59 V C -0.475 175.701 176.094 0.136 0.000 1.085 59 V CA -0.625 61.738 62.300 0.106 0.000 0.945 59 V CB 2.078 33.981 31.823 0.134 0.000 1.017 59 V HN 0.318 nan 8.190 nan 0.000 0.428 60 F N 3.665 123.573 119.950 -0.071 0.000 2.311 60 F HA 0.482 5.009 4.527 0.000 0.000 0.371 60 F C 0.551 176.306 175.800 -0.074 0.000 1.083 60 F CA -0.896 57.067 58.000 -0.062 0.000 1.113 60 F CB 1.265 40.224 39.000 -0.069 0.000 1.349 60 F HN 0.447 nan 8.300 nan 0.000 0.470 61 V N 2.825 122.653 119.914 -0.143 0.000 2.546 61 V HA -0.020 4.100 4.120 0.000 0.000 0.279 61 V C 0.505 176.567 176.094 -0.053 0.000 0.968 61 V CA 0.009 62.263 62.300 -0.077 0.000 1.157 61 V CB -1.584 30.185 31.823 -0.090 0.000 0.938 61 V HN 0.664 nan 8.190 nan 0.000 0.464 62 T N 3.592 118.132 114.554 -0.024 0.000 2.913 62 T HA 0.159 4.509 4.350 0.000 0.000 0.287 62 T C 1.136 175.832 174.700 -0.006 0.000 1.008 62 T CA 0.184 62.283 62.100 -0.002 0.000 1.067 62 T CB 1.268 70.113 68.868 -0.038 0.000 0.996 62 T HN 0.869 nan 8.240 nan 0.000 0.513 63 D N 1.768 122.170 120.400 0.004 0.000 4.228 63 D HA -0.225 4.415 4.640 0.000 0.000 0.194 63 D C 0.850 177.148 176.300 -0.004 0.000 1.356 63 D CA 2.216 56.217 54.000 0.001 0.000 0.871 63 D CB 0.135 40.935 40.800 0.000 0.000 0.889 63 D HN 0.761 nan 8.370 nan 0.000 0.585 64 E N -1.618 118.572 120.200 -0.017 0.000 3.843 64 E HA 0.272 4.622 4.350 0.000 0.000 0.189 64 E C 0.237 176.805 176.600 -0.055 0.000 1.013 64 E CA -0.028 56.360 56.400 -0.020 0.000 1.395 64 E CB -0.602 29.087 29.700 -0.018 0.000 1.136 64 E HN 0.257 nan 8.360 nan 0.000 0.444 65 M N 0.759 120.344 119.600 -0.025 0.000 2.626 65 M HA 0.151 4.631 4.480 0.000 0.000 0.262 65 M C 0.478 176.835 176.300 0.097 0.000 1.256 65 M CA -0.054 55.251 55.300 0.008 0.000 0.981 65 M CB 0.325 32.996 32.600 0.118 0.000 1.492 65 M HN 0.093 nan 8.290 nan 0.000 0.474 66 V N -0.414 119.546 119.914 0.077 0.000 2.283 66 V HA -0.076 4.044 4.120 0.000 0.000 0.243 66 V C 2.365 178.559 176.094 0.167 0.000 1.039 66 V CA 2.128 64.494 62.300 0.109 0.000 1.016 66 V CB -1.305 30.549 31.823 0.050 0.000 0.650 66 V HN 0.648 nan 8.190 nan 0.000 0.449 67 G N -1.037 107.899 108.800 0.227 0.000 2.708 67 G HA2 -0.095 3.865 3.960 0.000 0.000 0.210 67 G HA3 -0.095 3.865 3.960 0.000 0.000 0.210 67 G C 0.424 175.486 174.900 0.270 0.000 1.141 67 G CA 0.294 45.536 45.100 0.237 0.000 0.788 67 G HN 0.560 nan 8.290 nan 0.000 0.531 68 H N -0.539 118.563 119.070 0.052 0.000 2.559 68 H HA 0.523 5.079 4.556 0.000 0.000 0.343 68 H C 0.227 175.533 175.328 -0.037 0.000 1.209 68 H CA -0.753 55.290 56.048 -0.008 0.000 1.287 68 H CB 0.955 30.701 29.762 -0.027 0.000 1.650 68 H HN -0.169 nan 8.280 nan 0.000 0.567 69 K N 1.105 121.497 120.400 -0.014 0.000 2.098 69 K HA 0.158 4.478 4.320 0.000 0.000 0.257 69 K C 1.216 177.728 176.600 -0.147 0.000 0.999 69 K CA -0.350 55.908 56.287 -0.048 0.000 0.924 69 K CB 1.181 33.644 32.500 -0.061 0.000 1.028 69 K HN 0.496 nan 8.250 nan 0.000 0.466 70 L N 0.831 122.020 121.223 -0.057 0.000 2.201 70 L HA -0.092 4.248 4.340 0.000 0.000 0.212 70 L C 1.975 178.787 176.870 -0.097 0.000 1.105 70 L CA 1.351 56.171 54.840 -0.033 0.000 0.775 70 L CB -0.321 41.761 42.059 0.039 0.000 0.913 70 L HN 0.855 nan 8.230 nan 0.000 0.440 71 G N -0.793 107.952 108.800 -0.091 0.000 2.776 71 G HA2 -0.141 3.819 3.960 0.000 0.000 0.209 71 G HA3 -0.141 3.819 3.960 0.000 0.000 0.209 71 G C 1.254 176.076 174.900 -0.129 0.000 1.145 71 G CA 0.018 45.078 45.100 -0.066 0.000 0.791 71 G HN 0.419 nan 8.290 nan 0.000 0.530 72 E N -0.565 119.442 120.200 -0.322 0.000 2.435 72 E HA 0.078 4.428 4.350 0.000 0.000 0.195 72 E C 0.856 177.281 176.600 -0.292 0.000 1.029 72 E CA 0.208 56.382 56.400 -0.377 0.000 0.865 72 E CB -0.006 29.371 29.700 -0.539 0.000 0.833 72 E HN 0.674 nan 8.360 nan 0.000 0.510 73 F N -0.452 119.530 119.950 0.053 0.000 2.682 73 F HA 0.342 4.869 4.527 0.000 0.000 0.308 73 F C 0.897 176.713 175.800 0.028 0.000 1.093 73 F CA -0.606 57.418 58.000 0.041 0.000 1.244 73 F CB 0.982 40.006 39.000 0.041 0.000 1.052 73 F HN -0.139 nan 8.300 nan 0.000 0.573 74 A N 2.165 125.064 122.820 0.130 0.000 3.150 74 A HA 0.394 4.714 4.320 0.000 0.000 0.328 74 A C -2.382 175.233 177.584 0.051 0.000 1.104 74 A CA -1.540 50.544 52.037 0.077 0.000 0.937 74 A CB -0.795 18.230 19.000 0.040 0.000 1.073 74 A HN -0.128 nan 8.150 nan 0.000 0.497 75 P HA -0.043 nan 4.420 nan 0.000 0.264 75 P C 0.848 178.174 177.300 0.043 0.000 1.179 75 P CA 0.863 63.993 63.100 0.051 0.000 0.763 75 P CB 0.843 32.580 31.700 0.062 0.000 0.806 76 T N 0.954 115.533 114.554 0.043 0.000 3.053 76 T HA 0.106 4.456 4.350 0.000 0.000 0.236 76 T C 0.863 175.594 174.700 0.051 0.000 0.996 76 T CA -0.082 62.044 62.100 0.044 0.000 1.185 76 T CB -0.063 68.833 68.868 0.047 0.000 0.892 76 T HN 0.248 nan 8.240 nan 0.000 0.432 77 R N 3.109 123.643 120.500 0.058 0.000 2.347 77 R HA 0.347 4.687 4.340 0.000 0.000 0.304 77 R C 0.170 176.534 176.300 0.108 0.000 1.072 77 R CA 0.132 56.276 56.100 0.074 0.000 0.980 77 R CB 0.561 30.905 30.300 0.073 0.000 0.986 77 R HN 0.509 nan 8.270 nan 0.000 0.448 78 T N 2.158 116.771 114.554 0.099 0.000 3.766 78 T HA 0.085 4.435 4.350 0.000 0.000 0.327 78 T C 0.386 175.158 174.700 0.120 0.000 1.595 78 T CA -0.806 61.360 62.100 0.109 0.000 1.204 78 T CB -0.523 68.376 68.868 0.052 0.000 1.245 78 T HN 0.529 nan 8.240 nan 0.000 0.875 79 Y N 2.083 122.391 120.300 0.013 0.000 2.285 79 Y HA 0.417 4.967 4.550 0.000 0.000 0.356 79 Y C 0.788 176.694 175.900 0.011 0.000 1.267 79 Y CA -0.635 57.472 58.100 0.012 0.000 1.574 79 Y CB 0.340 38.808 38.460 0.013 0.000 1.378 79 Y HN 0.836 nan 8.280 nan 0.000 0.679 80 R N 0.000 119.976 120.500 -0.873 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.569 56.100 -0.885 0.000 0.921 80 R CB 0.000 29.434 30.300 -1.443 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535