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 3kis_1_s DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.561 174.600 -0.066 0.000 0.000 4 S CA 0.000 58.163 58.200 -0.061 0.000 0.000 4 S CB 0.000 63.189 63.200 -0.019 0.000 0.000 5 L N 4.598 125.755 121.223 -0.110 0.000 2.559 5 L HA 0.187 4.527 4.340 -0.000 0.000 0.274 5 L C 1.285 178.167 176.870 0.020 0.000 1.205 5 L CA 0.760 55.561 54.840 -0.064 0.000 0.907 5 L CB 0.394 42.411 42.059 -0.071 0.000 1.153 5 L HN 0.949 nan 8.230 nan 0.000 0.490 6 K N 3.282 123.692 120.400 0.016 0.000 2.370 6 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 6 K C 0.047 176.667 176.600 0.032 0.000 1.070 6 K CA 0.270 56.571 56.287 0.023 0.000 0.998 6 K CB 0.604 33.109 32.500 0.009 0.000 0.911 6 K HN 0.236 nan 8.250 nan 0.000 0.533 7 K N 0.945 121.367 120.400 0.037 0.000 2.687 7 K HA 0.525 4.845 4.320 -0.000 0.000 0.197 7 K C -0.658 175.976 176.600 0.057 0.000 1.049 7 K CA 0.132 56.441 56.287 0.038 0.000 1.030 7 K CB 1.153 33.668 32.500 0.025 0.000 1.261 7 K HN 0.472 nan 8.250 nan 0.000 0.565 8 G N -1.222 107.622 108.800 0.074 0.000 2.339 8 G HA2 0.119 4.079 3.960 -0.000 0.000 0.275 8 G HA3 0.119 4.079 3.960 -0.000 0.000 0.275 8 G C -1.093 173.882 174.900 0.125 0.000 1.323 8 G CA -0.334 44.822 45.100 0.094 0.000 0.927 8 G HN 0.064 nan 8.290 nan 0.000 0.486 9 V N 0.486 120.475 119.914 0.125 0.000 3.699 9 V HA 0.193 4.314 4.120 -0.000 0.000 0.323 9 V C 1.279 177.196 176.094 -0.294 0.000 1.574 9 V CA 0.964 63.252 62.300 -0.021 0.000 1.240 9 V CB -0.607 31.149 31.823 -0.112 0.000 1.014 9 V HN 1.956 nan 8.190 nan 0.000 0.469 10 F N -0.523 119.427 119.950 0.001 0.000 3.123 10 F HA -0.292 4.235 4.527 -0.000 0.000 0.277 10 F C 0.468 176.270 175.800 0.003 0.000 0.874 10 F CA 0.920 58.923 58.000 0.006 0.000 0.902 10 F CB -2.004 37.005 39.000 0.015 0.000 1.151 10 F HN 0.186 nan 8.300 nan 0.000 0.492 11 V N 3.530 123.250 119.914 -0.323 0.000 2.409 11 V HA 0.076 4.196 4.120 -0.000 0.000 0.270 11 V C 0.584 176.594 176.094 -0.139 0.000 1.019 11 V CA -0.495 61.642 62.300 -0.272 0.000 1.066 11 V CB -0.423 31.220 31.823 -0.299 0.000 1.021 11 V HN 0.284 nan 8.190 nan 0.000 0.476 12 D N 6.044 126.386 120.400 -0.097 0.000 2.730 12 D HA -0.098 4.542 4.640 -0.000 0.000 0.225 12 D C 1.167 177.343 176.300 -0.207 0.000 1.107 12 D CA 0.739 54.681 54.000 -0.096 0.000 0.837 12 D CB 0.641 41.387 40.800 -0.090 0.000 1.171 12 D HN 0.671 nan 8.370 nan 0.000 0.498 13 D N 2.112 122.471 120.400 -0.068 0.000 2.137 13 D HA -0.250 4.390 4.640 -0.000 0.000 0.189 13 D C 1.811 178.057 176.300 -0.090 0.000 0.998 13 D CA 1.467 55.438 54.000 -0.048 0.000 0.839 13 D CB -0.511 40.309 40.800 0.033 0.000 0.962 13 D HN 0.717 nan 8.370 nan 0.000 0.446 14 H N 0.699 119.766 119.070 -0.005 0.000 2.520 14 H HA -0.114 4.442 4.556 -0.000 0.000 0.295 14 H C 2.117 177.438 175.328 -0.011 0.000 1.096 14 H CA 0.559 56.603 56.048 -0.006 0.000 1.249 14 H CB -0.472 29.292 29.762 0.003 0.000 1.365 14 H HN 0.145 nan 8.280 nan 0.000 0.556 15 L N 0.613 121.532 121.223 -0.508 0.000 2.084 15 L HA -0.065 4.275 4.340 -0.000 0.000 0.202 15 L C 2.417 179.182 176.870 -0.175 0.000 1.074 15 L CA 0.860 55.511 54.840 -0.316 0.000 0.757 15 L CB -0.751 41.090 42.059 -0.362 0.000 0.918 15 L HN 0.194 nan 8.230 nan 0.000 0.444 16 L N 0.442 121.564 121.223 -0.168 0.000 1.956 16 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 16 L C 2.619 179.433 176.870 -0.093 0.000 1.073 16 L CA 2.074 56.841 54.840 -0.122 0.000 0.762 16 L CB -1.261 40.736 42.059 -0.104 0.000 0.889 16 L HN 0.355 nan 8.230 nan 0.000 0.433 17 E N 0.117 120.276 120.200 -0.068 0.000 2.049 17 E HA -0.323 4.027 4.350 -0.000 0.000 0.198 17 E C 1.990 178.565 176.600 -0.042 0.000 1.007 17 E CA 1.632 58.007 56.400 -0.042 0.000 0.809 17 E CB -0.034 29.657 29.700 -0.015 0.000 0.749 17 E HN 0.158 nan 8.360 nan 0.000 0.450 18 K N -0.202 120.176 120.400 -0.035 0.000 2.574 18 K HA -0.032 4.288 4.320 -0.000 0.000 0.193 18 K C 1.223 177.780 176.600 -0.072 0.000 1.035 18 K CA 0.472 56.741 56.287 -0.029 0.000 0.982 18 K CB 0.289 32.796 32.500 0.011 0.000 0.795 18 K HN 0.070 nan 8.250 nan 0.000 0.491 19 V N -0.765 119.087 119.914 -0.103 0.000 3.219 19 V HA 0.028 4.148 4.120 -0.000 0.000 0.240 19 V C 1.743 177.748 176.094 -0.148 0.000 1.222 19 V CA 0.248 62.450 62.300 -0.163 0.000 1.181 19 V CB -0.107 31.607 31.823 -0.181 0.000 0.941 19 V HN 0.112 nan 8.190 nan 0.000 0.471 20 L N 1.198 122.361 121.223 -0.101 0.000 1.989 20 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 20 L C 2.620 179.454 176.870 -0.060 0.000 1.071 20 L CA 2.495 57.290 54.840 -0.076 0.000 0.749 20 L CB -0.827 41.198 42.059 -0.057 0.000 0.890 20 L HN 0.560 nan 8.230 nan 0.000 0.431 21 E N -0.022 120.149 120.200 -0.050 0.000 2.409 21 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 21 E C 1.931 178.509 176.600 -0.037 0.000 1.024 21 E CA 0.717 57.096 56.400 -0.034 0.000 0.861 21 E CB -0.076 29.610 29.700 -0.024 0.000 0.788 21 E HN 0.399 nan 8.360 nan 0.000 0.521 22 L N 1.234 122.418 121.223 -0.064 0.000 2.446 22 L HA 0.073 4.413 4.340 -0.000 0.000 0.219 22 L C 1.544 178.381 176.870 -0.054 0.000 1.116 22 L CA 0.683 55.481 54.840 -0.070 0.000 0.844 22 L CB -0.772 41.201 42.059 -0.143 0.000 0.970 22 L HN 0.226 nan 8.230 nan 0.000 0.457 23 N N 0.813 119.476 118.700 -0.062 0.000 2.446 23 N HA -0.010 4.730 4.740 -0.000 0.000 0.179 23 N C 1.079 176.590 175.510 0.002 0.000 1.054 23 N CA 0.402 53.440 53.050 -0.021 0.000 0.905 23 N CB 0.346 38.810 38.487 -0.038 0.000 0.973 23 N HN 0.109 nan 8.380 nan 0.000 0.448 24 A N 1.572 124.388 122.820 -0.008 0.000 2.981 24 A HA 0.150 4.470 4.320 -0.000 0.000 0.280 24 A C 0.346 177.936 177.584 0.009 0.000 1.797 24 A CA 0.088 52.124 52.037 -0.001 0.000 1.456 24 A CB -0.754 18.243 19.000 -0.007 0.000 1.057 24 A HN 0.277 nan 8.150 nan 0.000 0.602 25 K N 0.022 120.432 120.400 0.017 0.000 3.392 25 K HA -0.132 4.188 4.320 -0.000 0.000 0.288 25 K C 0.637 177.262 176.600 0.041 0.000 1.373 25 K CA 0.312 56.612 56.287 0.023 0.000 0.873 25 K CB -2.121 30.389 32.500 0.016 0.000 1.547 25 K HN 1.814 nan 8.250 nan 0.000 0.491 26 G N 1.623 110.464 108.800 0.067 0.000 2.761 26 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.344 26 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.344 26 G C 0.247 175.213 174.900 0.109 0.000 0.127 26 G CA 1.318 46.502 45.100 0.139 0.000 1.225 26 G HN 0.460 nan 8.290 nan 0.000 0.515 27 E N 2.017 122.289 120.200 0.121 0.000 3.834 27 E HA 0.413 4.763 4.350 -0.000 0.000 0.318 27 E C 1.399 178.059 176.600 0.100 0.000 0.680 27 E CA -0.715 55.733 56.400 0.080 0.000 1.860 27 E CB 0.220 29.951 29.700 0.052 0.000 2.061 27 E HN 0.359 nan 8.360 nan 0.000 0.447 28 K N 0.597 121.042 120.400 0.075 0.000 2.722 28 K HA 0.078 4.398 4.320 -0.000 0.000 0.298 28 K C 0.288 176.960 176.600 0.120 0.000 1.093 28 K CA 0.535 56.864 56.287 0.071 0.000 0.935 28 K CB -0.019 32.511 32.500 0.048 0.000 1.038 28 K HN 0.342 nan 8.250 nan 0.000 0.465 29 R N -0.960 119.595 120.500 0.093 0.000 2.468 29 R HA 0.180 4.520 4.340 -0.000 0.000 0.223 29 R C -0.130 176.204 176.300 0.056 0.000 0.603 29 R CA -0.079 56.088 56.100 0.111 0.000 0.835 29 R CB -1.665 28.751 30.300 0.193 0.000 1.391 29 R HN 0.352 nan 8.270 nan 0.000 0.540 30 L N 2.132 123.378 121.223 0.038 0.000 2.530 30 L HA 0.333 4.673 4.340 -0.000 0.000 0.247 30 L C -0.133 176.738 176.870 0.002 0.000 1.416 30 L CA 0.055 54.908 54.840 0.022 0.000 1.202 30 L CB -0.104 41.971 42.059 0.027 0.000 1.415 30 L HN 0.447 nan 8.230 nan 0.000 0.443 31 I N 3.297 123.860 120.570 -0.012 0.000 2.224 31 I HA 0.126 4.296 4.170 -0.000 0.000 0.293 31 I C 0.056 176.124 176.117 -0.081 0.000 1.155 31 I CA -0.546 60.734 61.300 -0.033 0.000 1.297 31 I CB -0.197 37.779 38.000 -0.040 0.000 1.487 31 I HN 0.395 nan 8.210 nan 0.000 0.564 32 K N 4.600 124.930 120.400 -0.117 0.000 2.382 32 K HA 0.246 4.566 4.320 -0.000 0.000 0.275 32 K C 0.095 176.577 176.600 -0.198 0.000 1.009 32 K CA 0.132 56.221 56.287 -0.330 0.000 0.970 32 K CB 1.054 33.341 32.500 -0.355 0.000 0.934 32 K HN 0.561 nan 8.250 nan 0.000 0.479 33 T N 0.157 114.494 114.554 -0.361 0.000 2.792 33 T HA 0.381 4.731 4.350 -0.000 0.000 0.303 33 T C -1.254 173.404 174.700 -0.071 0.000 1.310 33 T CA -0.765 61.336 62.100 0.002 0.000 1.007 33 T CB 0.883 69.783 68.868 0.053 0.000 1.335 33 T HN 0.740 nan 8.240 nan 0.000 0.504 34 W N 2.156 123.519 121.300 0.106 0.000 1.832 34 W HA 0.274 4.934 4.660 -0.000 0.000 0.297 34 W C 0.735 177.355 176.519 0.168 0.000 0.891 34 W CA -0.366 57.060 57.345 0.134 0.000 2.000 34 W CB 0.582 30.059 29.460 0.028 0.000 1.081 34 W HN 0.826 nan 8.180 nan 0.000 0.499 35 S N -0.233 115.658 115.700 0.318 0.000 2.383 35 S HA 0.124 4.594 4.470 -0.000 0.000 0.227 35 S C 1.253 175.952 174.600 0.165 0.000 1.261 35 S CA -0.660 57.684 58.200 0.240 0.000 1.262 35 S CB -0.125 63.187 63.200 0.186 0.000 0.992 35 S HN 0.366 nan 8.310 nan 0.000 0.491 36 R N 1.542 122.147 120.500 0.175 0.000 2.303 36 R HA -0.123 4.217 4.340 -0.000 0.000 0.225 36 R C 1.434 177.832 176.300 0.163 0.000 1.114 36 R CA 1.222 57.411 56.100 0.148 0.000 1.007 36 R CB -0.679 29.707 30.300 0.142 0.000 0.861 36 R HN 0.580 nan 8.270 nan 0.000 0.471 37 R N 1.222 121.832 120.500 0.183 0.000 2.323 37 R HA 0.068 4.408 4.340 -0.000 0.000 0.198 37 R C 1.024 177.497 176.300 0.290 0.000 0.988 37 R CA 0.699 56.937 56.100 0.230 0.000 1.041 37 R CB -0.069 30.359 30.300 0.213 0.000 0.926 37 R HN 0.321 nan 8.270 nan 0.000 0.476 38 S N -0.522 115.255 115.700 0.129 0.000 2.298 38 S HA 0.407 4.877 4.470 -0.000 0.000 0.245 38 S C 0.204 174.669 174.600 -0.225 0.000 1.230 38 S CA -0.379 57.770 58.200 -0.086 0.000 1.009 38 S CB 0.679 63.812 63.200 -0.112 0.000 1.019 38 S HN 0.082 nan 8.310 nan 0.000 0.459 39 T N 0.229 114.584 114.554 -0.333 0.000 2.894 39 T HA 0.470 4.820 4.350 -0.000 0.000 0.309 39 T C -0.736 173.868 174.700 -0.159 0.000 1.208 39 T CA -0.623 61.323 62.100 -0.258 0.000 1.016 39 T CB 0.997 69.598 68.868 -0.444 0.000 1.192 39 T HN 0.541 nan 8.240 nan 0.000 0.491 40 I N 2.453 122.975 120.570 -0.080 0.000 2.421 40 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 40 I C 0.273 176.330 176.117 -0.100 0.000 1.089 40 I CA -0.480 60.769 61.300 -0.085 0.000 1.354 40 I CB 0.537 38.500 38.000 -0.062 0.000 1.413 40 I HN 0.281 nan 8.210 nan 0.000 0.513 41 V N 9.398 129.244 119.914 -0.114 0.000 2.529 41 V HA 0.046 4.166 4.120 -0.000 0.000 0.292 41 V C -1.740 174.306 176.094 -0.080 0.000 1.028 41 V CA -1.123 61.115 62.300 -0.104 0.000 1.074 41 V CB 0.093 31.852 31.823 -0.107 0.000 0.958 41 V HN 0.598 nan 8.190 nan 0.000 0.481 42 P HA -0.041 nan 4.420 nan 0.000 0.269 42 P C 0.412 177.684 177.300 -0.047 0.000 1.205 42 P CA 0.171 63.241 63.100 -0.050 0.000 0.780 42 P CB 0.198 31.873 31.700 -0.041 0.000 0.858 43 E N 0.018 120.196 120.200 -0.037 0.000 2.287 43 E HA -0.254 4.096 4.350 -0.000 0.000 0.229 43 E C -0.306 176.276 176.600 -0.031 0.000 1.194 43 E CA 0.161 56.544 56.400 -0.028 0.000 0.704 43 E CB -1.089 28.596 29.700 -0.024 0.000 1.216 43 E HN 0.232 nan 8.360 nan 0.000 0.381 44 M N 0.424 119.998 119.600 -0.044 0.000 2.279 44 M HA 0.165 4.645 4.480 -0.000 0.000 0.299 44 M C 0.278 176.540 176.300 -0.063 0.000 0.970 44 M CA 0.551 55.821 55.300 -0.050 0.000 1.065 44 M CB 1.083 33.630 32.600 -0.089 0.000 1.669 44 M HN 0.295 nan 8.290 nan 0.000 0.582 45 V N 0.011 119.872 119.914 -0.088 0.000 3.103 45 V HA 0.252 4.372 4.120 -0.000 0.000 0.292 45 V C 1.359 177.338 176.094 -0.192 0.000 1.269 45 V CA 0.568 62.781 62.300 -0.146 0.000 1.370 45 V CB -1.008 30.773 31.823 -0.071 0.000 0.945 45 V HN 0.882 nan 8.190 nan 0.000 0.521 46 G N 1.583 110.181 108.800 -0.338 0.000 2.196 46 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.268 46 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.268 46 G C 0.206 174.853 174.900 -0.422 0.000 0.975 46 G CA 0.790 45.708 45.100 -0.302 0.000 0.648 46 G HN 1.377 nan 8.290 nan 0.000 0.538 47 H N 1.542 120.423 119.070 -0.315 0.000 2.661 47 H HA 0.408 4.964 4.556 -0.000 0.000 0.290 47 H C 0.566 175.749 175.328 -0.242 0.000 1.082 47 H CA 0.464 56.387 56.048 -0.208 0.000 1.234 47 H CB 0.576 30.249 29.762 -0.147 0.000 1.387 47 H HN 0.362 nan 8.280 nan 0.000 0.476 48 T N 2.932 117.462 114.554 -0.040 0.000 2.799 48 T HA 0.347 4.697 4.350 -0.000 0.000 0.296 48 T C 0.821 175.520 174.700 -0.000 0.000 0.947 48 T CA -0.435 61.655 62.100 -0.017 0.000 1.141 48 T CB 0.101 69.019 68.868 0.084 0.000 0.891 48 T HN 0.319 nan 8.240 nan 0.000 0.533 49 I N 2.175 122.722 120.570 -0.038 0.000 2.525 49 I HA 0.572 4.742 4.170 -0.000 0.000 0.301 49 I C 0.412 176.512 176.117 -0.027 0.000 0.992 49 I CA -1.457 59.818 61.300 -0.041 0.000 1.162 49 I CB 1.757 39.718 38.000 -0.065 0.000 1.332 49 I HN 0.775 nan 8.210 nan 0.000 0.458 50 A N 6.115 128.906 122.820 -0.048 0.000 2.253 50 A HA 0.653 4.973 4.320 -0.000 0.000 0.316 50 A C -0.409 177.138 177.584 -0.062 0.000 1.327 50 A CA -0.436 51.577 52.037 -0.039 0.000 0.917 50 A CB 0.362 19.316 19.000 -0.077 0.000 1.162 50 A HN 0.451 nan 8.150 nan 0.000 0.535 51 V N 2.167 122.093 119.914 0.020 0.000 2.716 51 V HA 0.243 4.363 4.120 -0.000 0.000 0.304 51 V C -0.499 175.666 176.094 0.119 0.000 1.053 51 V CA -0.536 61.790 62.300 0.043 0.000 0.984 51 V CB 1.343 33.205 31.823 0.065 0.000 1.021 51 V HN 0.749 nan 8.190 nan 0.000 0.467 52 Y N 3.696 123.958 120.300 -0.064 0.000 2.353 52 Y HA 0.335 4.885 4.550 -0.000 0.000 0.340 52 Y C 1.046 176.920 175.900 -0.045 0.000 0.972 52 Y CA -1.229 56.809 58.100 -0.105 0.000 1.157 52 Y CB 1.064 39.305 38.460 -0.365 0.000 1.157 52 Y HN 0.785 nan 8.280 nan 0.000 0.495 53 N N 2.294 120.731 118.700 -0.440 0.000 2.353 53 N HA 0.235 4.975 4.740 -0.000 0.000 0.185 53 N C 1.183 176.435 175.510 -0.431 0.000 1.098 53 N CA 0.759 53.621 53.050 -0.315 0.000 0.872 53 N CB 0.672 39.029 38.487 -0.217 0.000 0.970 53 N HN 0.828 nan 8.380 nan 0.000 0.467 54 G N -0.472 107.742 108.800 -0.976 0.000 2.545 54 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.195 54 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.195 54 G C 0.756 175.275 174.900 -0.635 0.000 1.009 54 G CA 0.220 44.944 45.100 -0.625 0.000 0.703 54 G HN 0.412 nan 8.290 nan 0.000 0.479 55 K N 0.235 120.235 120.400 -0.667 0.000 2.290 55 K HA 0.395 4.715 4.320 -0.000 0.000 0.225 55 K C 1.230 177.682 176.600 -0.247 0.000 1.060 55 K CA 1.031 57.138 56.287 -0.300 0.000 0.903 55 K CB 0.097 32.490 32.500 -0.178 0.000 1.158 55 K HN 0.563 nan 8.250 nan 0.000 0.460 56 Q N -0.850 118.755 119.800 -0.324 0.000 2.882 56 Q HA 0.301 4.641 4.340 -0.000 0.000 0.315 56 Q C -1.140 174.691 176.000 -0.282 0.000 1.004 56 Q CA -1.050 54.597 55.803 -0.260 0.000 0.777 56 Q CB 1.149 29.799 28.738 -0.148 0.000 1.506 56 Q HN 0.153 nan 8.270 nan 0.000 0.489 57 H N 0.830 119.913 119.070 0.022 0.000 2.552 57 H HA 0.349 4.905 4.556 0.000 0.000 0.311 57 H C -0.354 174.957 175.328 -0.028 0.000 1.071 57 H CA -0.528 55.499 56.048 -0.034 0.000 1.307 57 H CB 1.361 31.071 29.762 -0.086 0.000 1.416 57 H HN 0.510 nan 8.280 nan 0.000 0.464 58 V N 2.081 122.044 119.914 0.082 0.000 2.385 58 V HA 0.269 4.389 4.120 -0.000 0.000 0.269 58 V C -2.223 173.908 176.094 0.062 0.000 1.043 58 V CA -2.281 60.052 62.300 0.054 0.000 0.906 58 V CB 1.226 33.072 31.823 0.038 0.000 0.995 58 V HN 0.505 nan 8.190 nan 0.000 0.467 59 P HA 0.016 nan 4.420 nan 0.000 0.252 59 P C -0.033 177.308 177.300 0.069 0.000 1.635 59 P CA 0.502 63.637 63.100 0.059 0.000 1.206 59 P CB 0.604 32.338 31.700 0.057 0.000 1.911 60 V N 5.633 125.582 119.914 0.057 0.000 2.405 60 V HA 0.119 4.239 4.120 -0.000 0.000 0.264 60 V C 0.013 176.124 176.094 0.028 0.000 1.048 60 V CA -0.708 61.626 62.300 0.056 0.000 0.966 60 V CB -0.399 31.451 31.823 0.045 0.000 1.015 60 V HN 0.264 nan 8.190 nan 0.000 0.477 61 Y N 6.622 126.888 120.300 -0.057 0.000 2.279 61 Y HA 0.456 5.006 4.550 -0.000 0.000 0.350 61 Y C -0.009 175.807 175.900 -0.141 0.000 1.288 61 Y CA -0.121 57.936 58.100 -0.073 0.000 1.547 61 Y CB 1.055 39.484 38.460 -0.052 0.000 1.381 61 Y HN 0.675 nan 8.280 nan 0.000 0.630 62 I N 2.511 122.505 120.570 -0.961 0.000 2.512 62 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 62 I C -0.913 174.853 176.117 -0.585 0.000 1.069 62 I CA 0.003 60.923 61.300 -0.633 0.000 1.056 62 I CB 1.662 39.385 38.000 -0.461 0.000 1.229 62 I HN 0.677 nan 8.210 nan 0.000 0.429 63 T N 4.273 118.704 114.554 -0.205 0.000 2.930 63 T HA 0.384 4.734 4.350 -0.000 0.000 0.290 63 T C 1.007 175.688 174.700 -0.032 0.000 1.052 63 T CA -0.018 62.067 62.100 -0.025 0.000 1.017 63 T CB 1.182 70.122 68.868 0.120 0.000 1.137 63 T HN 0.731 nan 8.240 nan 0.000 0.511 64 E N 2.117 122.319 120.200 0.003 0.000 2.085 64 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 64 E C 1.383 178.006 176.600 0.038 0.000 0.994 64 E CA 1.318 57.722 56.400 0.008 0.000 0.801 64 E CB -0.335 29.374 29.700 0.015 0.000 0.743 64 E HN 0.587 nan 8.360 nan 0.000 0.453 65 N N 2.013 120.751 118.700 0.064 0.000 2.132 65 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 65 N C 1.304 176.918 175.510 0.173 0.000 1.015 65 N CA 1.620 54.732 53.050 0.103 0.000 0.864 65 N CB -0.535 38.017 38.487 0.109 0.000 1.006 65 N HN 0.488 nan 8.380 nan 0.000 0.430 66 M N 0.408 120.116 119.600 0.180 0.000 2.077 66 M HA 0.354 4.834 4.480 -0.000 0.000 0.348 66 M C 0.533 176.943 176.300 0.184 0.000 1.252 66 M CA -0.380 55.133 55.300 0.354 0.000 1.096 66 M CB 1.311 34.039 32.600 0.213 0.000 1.568 66 M HN -0.152 nan 8.290 nan 0.000 0.456 67 V N 1.626 121.621 119.914 0.134 0.000 4.566 67 V HA 0.498 4.618 4.120 -0.000 0.000 0.178 67 V C 1.695 177.749 176.094 -0.067 0.000 1.015 67 V CA 0.867 63.157 62.300 -0.016 0.000 1.443 67 V CB -0.940 30.853 31.823 -0.050 0.000 2.066 67 V HN 0.785 nan 8.190 nan 0.000 0.437 68 G N 0.508 109.208 108.800 -0.167 0.000 2.615 68 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.213 68 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.213 68 G C 0.627 175.492 174.900 -0.059 0.000 1.135 68 G CA 0.537 45.566 45.100 -0.120 0.000 0.772 68 G HN 0.735 nan 8.290 nan 0.000 0.542 69 H N 1.382 120.532 119.070 0.135 0.000 2.929 69 H HA 0.129 4.685 4.556 -0.000 0.000 0.317 69 H C 0.752 176.204 175.328 0.206 0.000 1.031 69 H CA -0.016 56.154 56.048 0.203 0.000 1.466 69 H CB 0.784 30.772 29.762 0.377 0.000 1.482 69 H HN 0.077 nan 8.280 nan 0.000 0.561 70 K N 2.633 123.216 120.400 0.304 0.000 2.170 70 K HA -0.015 4.305 4.320 -0.000 0.000 0.241 70 K C 1.691 178.451 176.600 0.266 0.000 1.071 70 K CA -0.335 56.091 56.287 0.232 0.000 0.822 70 K CB 0.524 33.161 32.500 0.230 0.000 1.097 70 K HN 0.534 nan 8.250 nan 0.000 0.522 71 L N 0.425 121.757 121.223 0.182 0.000 2.375 71 L HA 0.004 4.344 4.340 -0.000 0.000 0.215 71 L C 2.060 179.057 176.870 0.211 0.000 1.108 71 L CA 1.003 55.945 54.840 0.171 0.000 0.830 71 L CB -0.287 41.819 42.059 0.079 0.000 0.959 71 L HN 0.834 nan 8.230 nan 0.000 0.457 72 G N -0.937 107.969 108.800 0.176 0.000 2.494 72 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 72 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 72 G C 1.140 176.098 174.900 0.096 0.000 1.140 72 G CA -0.120 45.058 45.100 0.130 0.000 0.801 72 G HN 0.341 nan 8.290 nan 0.000 0.536 73 E N -0.494 119.761 120.200 0.093 0.000 2.381 73 E HA 0.103 4.453 4.350 -0.000 0.000 0.198 73 E C -0.083 176.261 176.600 -0.426 0.000 1.204 73 E CA -0.049 56.283 56.400 -0.113 0.000 0.998 73 E CB -0.242 29.402 29.700 -0.094 0.000 1.080 73 E HN 0.449 nan 8.360 nan 0.000 0.481 74 F N -1.084 118.867 119.950 0.001 0.000 3.083 74 F HA 0.313 4.840 4.527 -0.000 0.000 0.355 74 F C -0.189 175.609 175.800 -0.003 0.000 1.194 74 F CA -0.286 57.710 58.000 -0.006 0.000 1.027 74 F CB 1.234 40.236 39.000 0.002 0.000 1.386 74 F HN 0.055 nan 8.300 nan 0.000 0.513 75 A N 2.100 124.982 122.820 0.104 0.000 2.745 75 A HA 0.601 4.921 4.320 -0.000 0.000 0.301 75 A C -2.610 174.975 177.584 0.003 0.000 1.188 75 A CA -1.294 50.776 52.037 0.055 0.000 0.746 75 A CB 0.293 19.327 19.000 0.057 0.000 1.207 75 A HN -0.066 nan 8.150 nan 0.000 0.432 76 P HA 0.060 nan 4.420 nan 0.000 0.269 76 P C 0.566 177.843 177.300 -0.039 0.000 1.211 76 P CA 0.607 63.690 63.100 -0.030 0.000 0.781 76 P CB 0.682 32.365 31.700 -0.027 0.000 0.877 77 T N -2.016 112.517 114.554 -0.036 0.000 2.975 77 T HA 0.240 4.590 4.350 -0.000 0.000 0.257 77 T C 0.813 175.492 174.700 -0.035 0.000 1.003 77 T CA -0.225 61.847 62.100 -0.046 0.000 0.932 77 T CB 0.416 69.264 68.868 -0.033 0.000 1.087 77 T HN 0.342 nan 8.240 nan 0.000 0.512 78 R N 0.741 121.230 120.500 -0.020 0.000 2.888 78 R HA 0.701 5.041 4.340 -0.000 0.000 0.266 78 R C -1.143 175.164 176.300 0.012 0.000 1.020 78 R CA -0.726 55.372 56.100 -0.002 0.000 0.963 78 R CB 1.679 31.983 30.300 0.007 0.000 1.197 78 R HN 0.031 nan 8.270 nan 0.000 0.481 79 T N 1.201 115.777 114.554 0.037 0.000 2.829 79 T HA 0.337 4.687 4.350 -0.000 0.000 0.280 79 T C -1.175 173.628 174.700 0.173 0.000 0.999 79 T CA -0.441 61.700 62.100 0.068 0.000 0.983 79 T CB 0.596 69.490 68.868 0.044 0.000 0.968 79 T HN 0.692 nan 8.240 nan 0.000 0.446 80 Y N 2.470 122.759 120.300 -0.019 0.000 3.050 80 Y HA -0.199 4.351 4.550 -0.000 0.000 0.134 80 Y C -0.367 175.522 175.900 -0.017 0.000 2.177 80 Y CA -0.533 57.558 58.100 -0.016 0.000 1.160 80 Y CB -1.086 37.365 38.460 -0.014 0.000 1.698 80 Y HN 0.596 nan 8.280 nan 0.000 0.350 81 R N 0.000 120.422 120.500 -0.130 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 56.000 56.100 -0.167 0.000 0.921 81 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535