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 2vho_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYRG 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 0.000 176.302 176.300 0.004 0.000 0.893 2 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 2 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 3 S N -1.171 114.537 115.700 0.013 0.000 2.599 3 S HA 0.148 4.618 4.470 0.000 0.000 0.217 3 S C 0.689 175.300 174.600 0.019 0.000 0.852 3 S CA -0.434 57.773 58.200 0.011 0.000 1.521 3 S CB -0.276 62.928 63.200 0.007 0.000 1.269 3 S HN 0.162 nan 8.310 nan 0.000 0.607 4 L N 1.254 122.499 121.223 0.037 0.000 2.513 4 L HA 0.363 4.703 4.340 0.000 0.000 0.222 4 L C 1.034 177.933 176.870 0.047 0.000 1.096 4 L CA 0.359 55.233 54.840 0.057 0.000 0.857 4 L CB -0.165 41.958 42.059 0.107 0.000 1.026 4 L HN 0.298 nan 8.230 nan 0.000 0.469 5 K N -0.298 120.121 120.400 0.031 0.000 1.779 5 K HA -0.248 4.072 4.320 0.000 0.000 0.128 5 K C -0.091 176.525 176.600 0.028 0.000 1.288 5 K CA 1.372 57.672 56.287 0.023 0.000 0.398 5 K CB -1.041 31.469 32.500 0.017 0.000 0.609 5 K HN -0.064 nan 8.250 nan 0.000 0.874 6 K N 2.122 122.538 120.400 0.026 0.000 2.378 6 K HA 0.269 4.589 4.320 0.000 0.000 0.288 6 K C 0.351 176.978 176.600 0.046 0.000 1.057 6 K CA 1.016 57.319 56.287 0.027 0.000 0.971 6 K CB 0.613 33.126 32.500 0.021 0.000 0.975 6 K HN 0.817 nan 8.250 nan 0.000 0.475 7 G N 4.626 113.457 108.800 0.052 0.000 2.894 7 G HA2 -0.127 3.833 3.960 0.000 0.000 0.263 7 G HA3 -0.127 3.833 3.960 0.000 0.000 0.263 7 G C -2.524 172.453 174.900 0.129 0.000 1.013 7 G CA -1.165 43.984 45.100 0.081 0.000 1.226 7 G HN 0.340 nan 8.290 nan 0.000 0.563 8 P HA 0.327 nan 4.420 nan 0.000 0.264 8 P C -0.252 177.223 177.300 0.293 0.000 1.183 8 P CA 0.136 63.357 63.100 0.201 0.000 0.763 8 P CB 0.338 32.132 31.700 0.157 0.000 0.807 9 F N 5.335 125.370 119.950 0.142 0.000 2.444 9 F HA 0.585 5.112 4.527 0.000 0.000 0.342 9 F C -0.168 175.665 175.800 0.056 0.000 1.121 9 F CA -0.856 57.198 58.000 0.090 0.000 0.997 9 F CB 0.609 39.638 39.000 0.049 0.000 1.130 9 F HN 0.196 nan 8.300 nan 0.000 0.454 10 I N 1.096 121.164 120.570 -0.836 0.000 3.206 10 I HA 0.629 4.799 4.170 0.000 0.000 0.313 10 I C -1.127 174.272 176.117 -1.197 0.000 1.103 10 I CA -1.135 59.689 61.300 -0.793 0.000 0.985 10 I CB 1.845 39.449 38.000 -0.660 0.000 1.240 10 I HN 0.312 nan 8.210 nan 0.000 0.464 11 D N 1.149 121.163 120.400 -0.643 0.000 2.354 11 D HA 0.292 4.932 4.640 0.000 0.000 0.247 11 D C 0.478 176.478 176.300 -0.501 0.000 1.138 11 D CA -0.177 53.487 54.000 -0.560 0.000 0.958 11 D CB 1.607 42.195 40.800 -0.353 0.000 1.144 11 D HN 0.564 nan 8.370 nan 0.000 0.458 12 L N 1.337 122.250 121.223 -0.517 0.000 2.591 12 L HA -0.011 4.329 4.340 0.000 0.000 0.228 12 L C 1.166 177.935 176.870 -0.169 0.000 1.133 12 L CA 0.240 54.903 54.840 -0.295 0.000 0.880 12 L CB -0.108 41.831 42.059 -0.200 0.000 1.033 12 L HN 0.391 nan 8.230 nan 0.000 0.450 13 H N 0.136 119.180 119.070 -0.043 0.000 2.546 13 H HA 0.042 4.598 4.556 0.000 0.000 0.277 13 H C 0.998 176.326 175.328 0.000 0.000 1.004 13 H CA 0.852 56.907 56.048 0.012 0.000 1.231 13 H CB 0.045 29.847 29.762 0.067 0.000 1.382 13 H HN 0.460 nan 8.280 nan 0.000 0.580 14 L N -3.447 117.784 121.223 0.013 0.000 3.320 14 L HA 0.295 4.635 4.340 0.000 0.000 0.331 14 L C 0.156 176.965 176.870 -0.102 0.000 1.306 14 L CA -0.101 54.718 54.840 -0.037 0.000 0.892 14 L CB 0.369 42.393 42.059 -0.058 0.000 1.337 14 L HN -0.127 nan 8.230 nan 0.000 0.604 15 L N 0.181 121.348 121.223 -0.093 0.000 2.541 15 L HA 0.419 4.759 4.340 0.000 0.000 0.187 15 L C 1.917 178.756 176.870 -0.051 0.000 1.098 15 L CA 1.136 55.913 54.840 -0.105 0.000 0.846 15 L CB -0.135 41.841 42.059 -0.137 0.000 1.151 15 L HN 0.173 nan 8.230 nan 0.000 0.492 16 K N 0.530 120.910 120.400 -0.033 0.000 2.574 16 K HA -0.080 4.240 4.320 0.000 0.000 0.193 16 K C 1.394 177.989 176.600 -0.008 0.000 1.035 16 K CA 0.544 56.823 56.287 -0.014 0.000 0.982 16 K CB 0.083 32.580 32.500 -0.005 0.000 0.795 16 K HN 0.385 nan 8.250 nan 0.000 0.491 17 K N -0.478 119.914 120.400 -0.014 0.000 2.230 17 K HA 0.059 4.379 4.320 0.000 0.000 0.219 17 K C 1.707 178.298 176.600 -0.014 0.000 1.033 17 K CA 0.139 56.420 56.287 -0.010 0.000 0.937 17 K CB -0.331 32.164 32.500 -0.008 0.000 1.018 17 K HN -0.183 nan 8.250 nan 0.000 0.463 18 V N 2.684 122.585 119.914 -0.023 0.000 3.026 18 V HA -0.175 3.945 4.120 0.000 0.000 0.265 18 V C 1.121 177.215 176.094 -0.001 0.000 1.121 18 V CA 1.765 64.055 62.300 -0.017 0.000 1.142 18 V CB -0.479 31.327 31.823 -0.027 0.000 0.730 18 V HN 0.316 nan 8.190 nan 0.000 0.503 19 E N -0.926 119.275 120.200 0.001 0.000 2.318 19 E HA -0.028 4.322 4.350 0.000 0.000 0.193 19 E C 1.695 178.299 176.600 0.007 0.000 0.998 19 E CA 0.098 56.505 56.400 0.011 0.000 0.859 19 E CB 0.040 29.748 29.700 0.014 0.000 0.812 19 E HN 0.242 nan 8.360 nan 0.000 0.492 20 K N 0.555 120.956 120.400 0.002 0.000 2.417 20 K HA 0.194 4.514 4.320 0.000 0.000 0.196 20 K C 0.605 177.205 176.600 -0.001 0.000 1.023 20 K CA -0.015 56.273 56.287 0.001 0.000 1.122 20 K CB 0.680 33.181 32.500 0.000 0.000 0.850 20 K HN 0.024 nan 8.250 nan 0.000 0.521 21 A N 0.299 123.119 122.820 -0.001 0.000 2.500 21 A HA 0.187 4.507 4.320 0.000 0.000 0.267 21 A C 1.111 178.695 177.584 0.000 0.000 1.290 21 A CA -0.092 51.943 52.037 -0.004 0.000 0.928 21 A CB 0.381 19.375 19.000 -0.010 0.000 1.066 21 A HN 0.032 nan 8.150 nan 0.000 0.516 22 V N -1.064 118.853 119.914 0.004 0.000 3.431 22 V HA 0.002 4.122 4.120 0.000 0.000 0.255 22 V C 2.102 178.199 176.094 0.005 0.000 1.403 22 V CA 1.045 63.349 62.300 0.006 0.000 1.101 22 V CB 0.509 32.339 31.823 0.010 0.000 0.891 22 V HN 0.605 nan 8.190 nan 0.000 0.446 23 E N 2.310 122.513 120.200 0.005 0.000 2.012 23 E HA -0.199 4.151 4.350 0.000 0.000 0.197 23 E C 1.584 178.185 176.600 0.003 0.000 1.007 23 E CA 2.481 58.883 56.400 0.004 0.000 0.816 23 E CB -0.691 29.012 29.700 0.004 0.000 0.762 23 E HN 0.429 nan 8.360 nan 0.000 0.451 24 S N 0.696 116.397 115.700 0.002 0.000 2.859 24 S HA 0.467 4.937 4.470 0.000 0.000 0.245 24 S C 0.610 175.210 174.600 0.001 0.000 1.008 24 S CA 0.130 58.330 58.200 0.001 0.000 1.089 24 S CB -0.696 62.504 63.200 0.000 0.000 0.798 24 S HN 0.750 nan 8.310 nan 0.000 0.477 25 G N 1.969 110.770 108.800 0.002 0.000 2.520 25 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 25 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 25 G C -1.238 173.663 174.900 0.002 0.000 1.161 25 G CA -0.243 44.859 45.100 0.002 0.000 0.946 25 G HN 0.445 nan 8.290 nan 0.000 0.565 26 D N 1.128 121.528 120.400 0.001 0.000 2.542 26 D HA 0.566 5.206 4.640 0.000 0.000 0.252 26 D C 0.645 176.944 176.300 -0.002 0.000 1.222 26 D CA -0.350 53.650 54.000 0.000 0.000 0.895 26 D CB 1.429 42.231 40.800 0.003 0.000 1.207 26 D HN 0.759 nan 8.370 nan 0.000 0.558 27 K N 1.151 121.548 120.400 -0.005 0.000 2.617 27 K HA 0.516 4.836 4.320 0.000 0.000 0.298 27 K C 0.260 176.853 176.600 -0.011 0.000 0.984 27 K CA -0.904 55.378 56.287 -0.008 0.000 1.299 27 K CB 0.290 32.784 32.500 -0.009 0.000 1.608 27 K HN 0.035 nan 8.250 nan 0.000 0.730 28 K N 0.678 121.068 120.400 -0.017 0.000 2.118 28 K HA 0.368 4.688 4.320 0.000 0.000 0.267 28 K C -2.623 173.953 176.600 -0.039 0.000 0.991 28 K CA -2.003 54.270 56.287 -0.024 0.000 0.916 28 K CB 0.385 32.870 32.500 -0.025 0.000 1.041 28 K HN 0.249 nan 8.250 nan 0.000 0.455 29 P HA -0.010 nan 4.420 nan 0.000 0.269 29 P C -0.647 176.593 177.300 -0.100 0.000 1.205 29 P CA -0.052 62.998 63.100 -0.084 0.000 0.780 29 P CB 0.292 31.930 31.700 -0.103 0.000 0.858 30 L N 1.104 122.254 121.223 -0.122 0.000 2.354 30 L HA 0.464 4.804 4.340 0.000 0.000 0.269 30 L C 0.550 177.288 176.870 -0.220 0.000 1.005 30 L CA -0.624 54.139 54.840 -0.128 0.000 0.819 30 L CB 1.328 43.341 42.059 -0.077 0.000 1.311 30 L HN 0.391 nan 8.230 nan 0.000 0.423 31 R N 0.750 121.080 120.500 -0.283 0.000 2.220 31 R HA 0.393 4.733 4.340 0.000 0.000 0.340 31 R C -0.681 175.292 176.300 -0.546 0.000 1.076 31 R CA 0.068 55.797 56.100 -0.619 0.000 0.920 31 R CB 0.515 30.384 30.300 -0.718 0.000 1.062 31 R HN 0.694 nan 8.270 nan 0.000 0.469 32 T N 4.135 118.423 114.554 -0.443 0.000 2.848 32 T HA 0.330 4.680 4.350 0.000 0.000 0.285 32 T C -0.282 174.408 174.700 -0.016 0.000 0.995 32 T CA -0.526 61.529 62.100 -0.074 0.000 0.970 32 T CB 0.562 69.454 68.868 0.040 0.000 0.976 32 T HN 0.645 nan 8.240 nan 0.000 0.441 33 W N 4.340 125.712 121.300 0.121 0.000 2.824 33 W HA 0.301 4.961 4.660 0.000 0.000 0.435 33 W C 0.295 176.847 176.519 0.054 0.000 0.765 33 W CA -0.823 56.573 57.345 0.085 0.000 2.346 33 W CB -0.195 29.245 29.460 -0.033 0.000 1.275 33 W HN 0.700 nan 8.180 nan 0.000 0.831 34 S N -0.221 115.636 115.700 0.262 0.000 2.539 34 S HA 0.451 4.921 4.470 0.000 0.000 0.235 34 S C 0.161 174.848 174.600 0.145 0.000 1.326 34 S CA -0.822 57.524 58.200 0.243 0.000 1.183 34 S CB 0.987 64.382 63.200 0.325 0.000 1.073 34 S HN 0.233 nan 8.310 nan 0.000 0.480 35 R N 1.228 121.809 120.500 0.135 0.000 2.397 35 R HA 0.259 4.599 4.340 0.000 0.000 0.241 35 R C 1.525 177.898 176.300 0.121 0.000 0.914 35 R CA -0.172 55.989 56.100 0.102 0.000 1.071 35 R CB 0.072 30.423 30.300 0.084 0.000 1.116 35 R HN 0.501 nan 8.270 nan 0.000 0.524 36 R N 0.401 120.993 120.500 0.153 0.000 2.328 36 R HA 0.132 4.472 4.340 0.000 0.000 0.200 36 R C 0.631 177.062 176.300 0.217 0.000 0.983 36 R CA 0.169 56.381 56.100 0.187 0.000 1.062 36 R CB -0.083 30.348 30.300 0.218 0.000 0.956 36 R HN -0.022 nan 8.270 nan 0.000 0.479 37 S N 0.543 116.319 115.700 0.127 0.000 2.641 37 S HA 0.186 4.656 4.470 0.000 0.000 0.261 37 S C -0.093 174.546 174.600 0.065 0.000 1.257 37 S CA -0.027 58.188 58.200 0.026 0.000 0.983 37 S CB 1.173 64.339 63.200 -0.056 0.000 0.990 37 S HN 0.123 nan 8.310 nan 0.000 0.572 38 T N 1.965 116.515 114.554 -0.007 0.000 2.848 38 T HA 0.446 4.796 4.350 0.000 0.000 0.285 38 T C -0.433 174.354 174.700 0.145 0.000 0.995 38 T CA -0.406 61.780 62.100 0.143 0.000 0.970 38 T CB 0.615 69.668 68.868 0.308 0.000 0.976 38 T HN 0.535 nan 8.240 nan 0.000 0.441 39 I N 4.262 124.972 120.570 0.233 0.000 2.517 39 I HA 0.187 4.357 4.170 0.000 0.000 0.285 39 I C -0.256 176.109 176.117 0.413 0.000 1.106 39 I CA 0.054 61.490 61.300 0.227 0.000 1.402 39 I CB 0.135 38.236 38.000 0.168 0.000 1.399 39 I HN 0.408 nan 8.210 nan 0.000 0.535 40 F N 8.357 128.323 119.950 0.027 0.000 2.457 40 F HA 0.425 4.952 4.527 0.000 0.000 0.330 40 F C -1.118 174.693 175.800 0.019 0.000 1.069 40 F CA -2.291 55.721 58.000 0.019 0.000 1.009 40 F CB 0.180 39.181 39.000 0.002 0.000 1.276 40 F HN 0.295 nan 8.300 nan 0.000 0.492 41 P HA -0.175 nan 4.420 nan 0.000 0.208 41 P C -0.165 177.175 177.300 0.065 0.000 1.195 41 P CA 1.535 64.655 63.100 0.033 0.000 0.927 41 P CB -0.383 31.292 31.700 -0.041 0.000 0.778 42 N N -0.461 118.283 118.700 0.072 0.000 3.193 42 N HA 0.092 4.832 4.740 0.000 0.000 0.312 42 N C 0.689 176.241 175.510 0.069 0.000 1.261 42 N CA 0.260 53.347 53.050 0.061 0.000 1.208 42 N CB -0.828 37.688 38.487 0.048 0.000 1.471 42 N HN 0.209 nan 8.380 nan 0.000 0.548 43 M N -0.412 119.229 119.600 0.069 0.000 2.268 43 M HA 0.202 4.682 4.480 0.000 0.000 0.355 43 M C -0.032 176.289 176.300 0.036 0.000 0.938 43 M CA -0.683 54.647 55.300 0.049 0.000 1.025 43 M CB 0.526 33.160 32.600 0.056 0.000 1.773 43 M HN 0.300 nan 8.290 nan 0.000 0.613 44 I N 2.104 122.698 120.570 0.039 0.000 2.872 44 I HA 0.158 4.328 4.170 0.000 0.000 0.287 44 I C 1.089 177.223 176.117 0.028 0.000 1.197 44 I CA 1.694 63.014 61.300 0.033 0.000 1.390 44 I CB -0.276 37.742 38.000 0.030 0.000 1.400 44 I HN 0.590 nan 8.210 nan 0.000 0.544 45 G N 5.668 114.488 108.800 0.032 0.000 2.279 45 G HA2 -0.178 3.782 3.960 0.000 0.000 0.223 45 G HA3 -0.178 3.782 3.960 0.000 0.000 0.223 45 G C 0.318 175.245 174.900 0.044 0.000 1.015 45 G CA 0.046 45.167 45.100 0.036 0.000 0.621 45 G HN 0.592 nan 8.290 nan 0.000 0.506 46 L N 1.178 122.417 121.223 0.027 0.000 2.470 46 L HA 0.573 4.913 4.340 0.000 0.000 0.243 46 L C 0.846 177.716 176.870 -0.001 0.000 1.227 46 L CA 0.905 55.751 54.840 0.011 0.000 0.824 46 L CB 0.091 42.147 42.059 -0.004 0.000 1.175 46 L HN 0.282 nan 8.230 nan 0.000 0.503 47 T N 0.658 115.188 114.554 -0.041 0.000 2.893 47 T HA 0.718 5.068 4.350 0.000 0.000 0.293 47 T C -0.426 174.178 174.700 -0.159 0.000 1.027 47 T CA -0.325 61.704 62.100 -0.117 0.000 0.988 47 T CB 2.283 71.108 68.868 -0.072 0.000 1.043 47 T HN 0.216 nan 8.240 nan 0.000 0.461 48 I N 0.996 121.420 120.570 -0.242 0.000 3.294 48 I HA 0.894 5.064 4.170 0.000 0.000 0.311 48 I C -0.263 175.713 176.117 -0.234 0.000 1.111 48 I CA -1.122 60.055 61.300 -0.204 0.000 0.976 48 I CB 1.569 39.466 38.000 -0.172 0.000 1.260 48 I HN 0.804 nan 8.210 nan 0.000 0.474 49 A N 0.831 123.533 122.820 -0.198 0.000 2.454 49 A HA 0.932 5.252 4.320 0.000 0.000 0.302 49 A C -1.582 175.986 177.584 -0.025 0.000 1.079 49 A CA -0.641 51.297 52.037 -0.165 0.000 0.731 49 A CB 1.807 20.596 19.000 -0.352 0.000 1.299 49 A HN 0.419 nan 8.150 nan 0.000 0.413 50 V N 2.885 122.829 119.914 0.051 0.000 2.567 50 V HA 0.249 4.369 4.120 0.000 0.000 0.298 50 V C -0.767 175.109 176.094 -0.363 0.000 1.047 50 V CA -0.537 61.728 62.300 -0.058 0.000 0.880 50 V CB 1.510 33.292 31.823 -0.068 0.000 1.009 50 V HN 0.962 nan 8.190 nan 0.000 0.429 51 H N 5.798 124.430 119.070 -0.730 0.000 2.864 51 H HA 0.204 4.760 4.556 0.000 0.000 0.281 51 H C 0.507 175.654 175.328 -0.300 0.000 1.093 51 H CA 0.226 55.747 56.048 -0.878 0.000 1.453 51 H CB 1.137 30.463 29.762 -0.727 0.000 1.462 51 H HN 0.825 nan 8.280 nan 0.000 0.480 52 N N 3.212 121.732 118.700 -0.300 0.000 2.348 52 N HA 0.075 4.815 4.740 0.000 0.000 0.183 52 N C 1.146 176.612 175.510 -0.073 0.000 1.094 52 N CA 0.727 53.706 53.050 -0.117 0.000 0.885 52 N CB 1.114 39.524 38.487 -0.127 0.000 1.065 52 N HN 0.666 nan 8.380 nan 0.000 0.472 53 G N 0.339 109.018 108.800 -0.202 0.000 4.314 53 G HA2 -0.022 3.938 3.960 0.000 0.000 0.131 53 G HA3 -0.022 3.938 3.960 0.000 0.000 0.131 53 G C 0.969 175.773 174.900 -0.160 0.000 1.870 53 G CA 0.042 45.100 45.100 -0.070 0.000 0.933 53 G HN 0.133 nan 8.290 nan 0.000 0.294 54 R N -0.202 120.191 120.500 -0.177 0.000 2.221 54 R HA 0.185 4.525 4.340 0.000 0.000 0.215 54 R C 0.922 177.093 176.300 -0.215 0.000 1.092 54 R CA 1.473 57.489 56.100 -0.140 0.000 0.858 54 R CB -0.265 29.968 30.300 -0.112 0.000 0.791 54 R HN 0.335 nan 8.270 nan 0.000 0.442 55 Q N -1.304 118.348 119.800 -0.246 0.000 2.882 55 Q HA 0.263 4.603 4.340 0.000 0.000 0.315 55 Q C -0.847 174.972 176.000 -0.301 0.000 1.004 55 Q CA -0.709 54.954 55.803 -0.234 0.000 0.777 55 Q CB 1.250 29.966 28.738 -0.037 0.000 1.506 55 Q HN 0.300 nan 8.270 nan 0.000 0.489 56 H N -0.731 118.171 119.070 -0.281 0.000 2.660 56 H HA 0.365 4.921 4.556 0.000 0.000 0.374 56 H C 0.148 175.361 175.328 -0.192 0.000 1.291 56 H CA -0.083 55.803 56.048 -0.270 0.000 1.437 56 H CB 0.547 30.132 29.762 -0.295 0.000 1.509 56 H HN 0.301 nan 8.280 nan 0.000 0.614 57 V N -0.999 118.878 119.914 -0.063 0.000 3.046 57 V HA 0.628 4.748 4.120 0.000 0.000 0.316 57 V C -2.687 173.327 176.094 -0.134 0.000 1.104 57 V CA -2.472 59.783 62.300 -0.076 0.000 1.006 57 V CB 2.294 34.080 31.823 -0.062 0.000 1.058 57 V HN 0.682 nan 8.190 nan 0.000 0.440 58 P HA 0.430 nan 4.420 nan 0.000 0.298 58 P C -0.912 175.928 177.300 -0.767 0.000 1.365 58 P CA -0.321 62.498 63.100 -0.467 0.000 0.835 58 P CB 1.446 32.986 31.700 -0.267 0.000 0.948 59 V N 5.742 125.185 119.914 -0.784 0.000 2.347 59 V HA 0.332 4.452 4.120 0.000 0.000 0.280 59 V C -0.228 175.388 176.094 -0.797 0.000 1.021 59 V CA -0.304 61.593 62.300 -0.673 0.000 0.847 59 V CB 0.239 31.861 31.823 -0.335 0.000 0.990 59 V HN 0.318 nan 8.190 nan 0.000 0.444 60 F N 4.240 123.984 119.950 -0.343 0.000 2.347 60 F HA 0.501 5.028 4.527 0.000 0.000 0.366 60 F C 0.241 175.902 175.800 -0.230 0.000 1.107 60 F CA -0.896 56.955 58.000 -0.248 0.000 1.058 60 F CB 1.222 40.084 39.000 -0.230 0.000 1.236 60 F HN 0.174 nan 8.300 nan 0.000 0.456 61 V N 3.212 123.121 119.914 -0.009 0.000 2.686 61 V HA 0.449 4.569 4.120 0.000 0.000 0.295 61 V C 0.316 176.428 176.094 0.029 0.000 1.055 61 V CA 0.024 62.324 62.300 -0.001 0.000 1.050 61 V CB 1.065 32.894 31.823 0.010 0.000 0.984 61 V HN 0.951 nan 8.190 nan 0.000 0.482 62 T N 1.744 116.320 114.554 0.036 0.000 2.550 62 T HA 0.287 4.637 4.350 0.000 0.000 0.256 62 T C 0.466 175.196 174.700 0.049 0.000 0.866 62 T CA -0.472 61.653 62.100 0.041 0.000 1.163 62 T CB 0.660 69.553 68.868 0.042 0.000 1.460 62 T HN 0.531 nan 8.240 nan 0.000 0.498 63 D N 0.777 121.206 120.400 0.047 0.000 2.092 63 D HA 0.006 4.646 4.640 0.000 0.000 0.203 63 D C 1.969 178.306 176.300 0.063 0.000 0.978 63 D CA 1.418 55.446 54.000 0.047 0.000 0.861 63 D CB -0.534 40.288 40.800 0.038 0.000 1.005 63 D HN 0.614 nan 8.370 nan 0.000 0.450 64 E N 0.706 120.948 120.200 0.071 0.000 2.240 64 E HA -0.249 4.101 4.350 0.000 0.000 0.236 64 E C 0.949 177.617 176.600 0.114 0.000 1.085 64 E CA 1.204 57.658 56.400 0.090 0.000 0.979 64 E CB -0.571 29.195 29.700 0.110 0.000 0.845 64 E HN 0.326 nan 8.360 nan 0.000 0.483 65 M N 1.648 121.332 119.600 0.140 0.000 3.447 65 M HA -0.021 4.459 4.480 0.000 0.000 0.217 65 M C 0.429 176.816 176.300 0.145 0.000 1.597 65 M CA -0.240 55.169 55.300 0.182 0.000 1.695 65 M CB 0.167 32.877 32.600 0.183 0.000 1.196 65 M HN 0.009 nan 8.290 nan 0.000 0.538 66 V N 0.568 120.546 119.914 0.107 0.000 2.307 66 V HA -0.126 3.994 4.120 0.000 0.000 0.245 66 V C 1.678 177.809 176.094 0.060 0.000 1.045 66 V CA 2.039 64.372 62.300 0.055 0.000 1.024 66 V CB -0.429 31.404 31.823 0.017 0.000 0.651 66 V HN 0.915 nan 8.190 nan 0.000 0.449 67 G N -2.585 106.275 108.800 0.099 0.000 4.908 67 G HA2 0.239 4.199 3.960 0.000 0.000 0.267 67 G HA3 0.239 4.199 3.960 0.000 0.000 0.267 67 G C -0.043 174.969 174.900 0.188 0.000 0.958 67 G CA -0.396 44.785 45.100 0.136 0.000 0.743 67 G HN 0.472 nan 8.290 nan 0.000 0.410 68 H N 0.696 119.843 119.070 0.128 0.000 2.190 68 H HA 0.427 4.983 4.556 0.000 0.000 0.357 68 H C 0.277 175.687 175.328 0.137 0.000 1.993 68 H CA 0.478 56.599 56.048 0.122 0.000 1.395 68 H CB 0.674 30.509 29.762 0.122 0.000 1.620 68 H HN -0.085 nan 8.280 nan 0.000 0.530 69 K N 1.003 121.723 120.400 0.533 0.000 2.164 69 K HA 0.049 4.369 4.320 0.000 0.000 0.258 69 K C 0.479 177.179 176.600 0.166 0.000 0.951 69 K CA -0.503 55.957 56.287 0.288 0.000 0.844 69 K CB 1.995 34.652 32.500 0.261 0.000 1.099 69 K HN 0.339 nan 8.250 nan 0.000 0.435 70 L N 2.490 123.778 121.223 0.109 0.000 2.191 70 L HA -0.027 4.313 4.340 0.000 0.000 0.212 70 L C 1.356 178.260 176.870 0.056 0.000 1.103 70 L CA 1.997 56.869 54.840 0.053 0.000 0.769 70 L CB -0.398 41.671 42.059 0.017 0.000 0.908 70 L HN 0.861 nan 8.230 nan 0.000 0.438 71 G N -1.705 107.144 108.800 0.081 0.000 3.284 71 G HA2 -0.035 3.925 3.960 0.000 0.000 0.236 71 G HA3 -0.035 3.925 3.960 0.000 0.000 0.236 71 G C 1.259 176.206 174.900 0.079 0.000 1.158 71 G CA -0.037 45.108 45.100 0.075 0.000 0.774 71 G HN 0.257 nan 8.290 nan 0.000 0.545 72 E N 0.546 120.790 120.200 0.073 0.000 2.030 72 E HA 0.025 4.375 4.350 0.000 0.000 0.189 72 E C 0.328 176.940 176.600 0.020 0.000 0.974 72 E CA -0.196 56.225 56.400 0.034 0.000 0.807 72 E CB -0.256 29.406 29.700 -0.063 0.000 0.771 72 E HN 0.213 nan 8.360 nan 0.000 0.451 73 F N 1.580 121.462 119.950 -0.114 0.000 2.626 73 F HA 0.303 4.830 4.527 0.000 0.000 0.368 73 F C -0.240 175.540 175.800 -0.034 0.000 1.227 73 F CA 0.249 58.204 58.000 -0.075 0.000 1.302 73 F CB -0.725 38.226 39.000 -0.081 0.000 1.733 73 F HN 0.028 nan 8.300 nan 0.000 0.672 74 A N 2.761 125.668 122.820 0.146 0.000 2.586 74 A HA 0.562 4.882 4.320 0.000 0.000 0.298 74 A C -3.018 174.607 177.584 0.069 0.000 1.013 74 A CA -1.181 50.927 52.037 0.119 0.000 0.707 74 A CB 0.351 19.401 19.000 0.084 0.000 1.276 74 A HN 0.155 nan 8.150 nan 0.000 0.414 75 P HA 0.699 nan 4.420 nan 0.000 0.290 75 P C 0.299 177.581 177.300 -0.029 0.000 1.283 75 P CA -0.131 62.999 63.100 0.051 0.000 0.869 75 P CB 1.986 33.715 31.700 0.048 0.000 1.100 76 T N -0.222 114.311 114.554 -0.035 0.000 3.058 76 T HA 0.148 4.498 4.350 0.000 0.000 0.247 76 T C 0.604 175.225 174.700 -0.131 0.000 0.987 76 T CA 0.103 62.162 62.100 -0.068 0.000 1.062 76 T CB -0.006 68.853 68.868 -0.015 0.000 1.048 76 T HN 0.168 nan 8.240 nan 0.000 0.468 77 R N 2.767 123.185 120.500 -0.135 0.000 2.442 77 R HA 0.314 4.654 4.340 0.000 0.000 0.291 77 R C -0.538 175.293 176.300 -0.782 0.000 1.069 77 R CA 0.195 56.143 56.100 -0.253 0.000 1.022 77 R CB 0.717 31.036 30.300 0.031 0.000 0.976 77 R HN 0.318 nan 8.270 nan 0.000 0.443 78 T N 4.811 119.037 114.554 -0.545 0.000 2.767 78 T HA 0.411 4.761 4.350 0.000 0.000 0.288 78 T C -0.819 173.642 174.700 -0.398 0.000 0.963 78 T CA -0.470 61.279 62.100 -0.584 0.000 1.019 78 T CB 0.345 69.058 68.868 -0.258 0.000 0.923 78 T HN 0.389 nan 8.240 nan 0.000 0.468 79 Y N -0.143 120.155 120.300 -0.003 0.000 2.562 79 Y HA 0.771 5.321 4.550 0.000 0.000 0.345 79 Y C -0.048 175.851 175.900 -0.002 0.000 1.045 79 Y CA -2.465 55.633 58.100 -0.002 0.000 1.028 79 Y CB 0.937 39.395 38.460 -0.003 0.000 1.297 79 Y HN 0.728 nan 8.280 nan 0.000 0.463 80 R N 0.389 121.006 120.500 0.196 0.000 1.134 80 R HA 0.171 4.511 4.340 0.000 0.000 0.422 80 R C -0.486 175.861 176.300 0.079 0.000 1.353 80 R CA 1.226 57.389 56.100 0.106 0.000 1.224 80 R CB -1.025 29.322 30.300 0.078 0.000 3.509 80 R HN 1.818 nan 8.270 nan 0.000 0.499 81 G N 0.000 108.830 108.800 0.050 0.000 5.446 81 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 81 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 81 G CA 0.000 nan 45.100 nan 0.000 0.502 81 G HN 0.000 nan 8.290 nan 0.000 0.925