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 1n9r_1_B DATA FIRST_RESID 18 DATA SEQUENCE FLKGLVNHRV GVKLKFNSTE YRGTLVSTDN YFNLQLNEAE EFVAGVSHGT DATA SEQUENCE LGEIFIRCNN VLYIRELPN 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 18 F HA 0.000 nan 4.527 nan 0.000 0.000 18 F C 0.000 175.736 175.800 -0.106 0.000 0.000 18 F CA 0.000 57.957 58.000 -0.072 0.000 0.000 18 F CB 0.000 38.978 39.000 -0.036 0.000 0.000 19 L N 0.475 121.481 121.223 -0.362 0.000 3.036 19 L HA 0.558 4.898 4.340 0.000 0.000 0.237 19 L C 0.635 177.329 176.870 -0.293 0.000 1.319 19 L CA -0.170 54.346 54.840 -0.540 0.000 1.112 19 L CB 0.139 41.923 42.059 -0.459 0.000 1.480 19 L HN 0.080 nan 8.230 nan 0.000 0.506 20 K N 0.292 120.557 120.400 -0.225 0.000 2.555 20 K HA 0.138 4.458 4.320 0.000 0.000 0.193 20 K C 1.708 178.243 176.600 -0.109 0.000 1.032 20 K CA 0.635 56.847 56.287 -0.124 0.000 1.004 20 K CB 0.172 32.627 32.500 -0.074 0.000 0.804 20 K HN 0.709 nan 8.250 nan 0.000 0.496 21 G N 0.646 109.345 108.800 -0.169 0.000 2.650 21 G HA2 -0.091 3.869 3.960 0.000 0.000 0.214 21 G HA3 -0.091 3.869 3.960 0.000 0.000 0.214 21 G C 1.215 176.011 174.900 -0.173 0.000 1.136 21 G CA 0.089 45.100 45.100 -0.148 0.000 0.789 21 G HN 0.149 nan 8.290 nan 0.000 0.536 22 L N 0.678 121.813 121.223 -0.148 0.000 2.590 22 L HA 0.206 4.546 4.340 0.000 0.000 0.227 22 L C 0.793 177.769 176.870 0.176 0.000 1.099 22 L CA -0.345 54.421 54.840 -0.124 0.000 0.872 22 L CB 0.335 42.315 42.059 -0.131 0.000 1.088 22 L HN -0.109 nan 8.230 nan 0.000 0.479 23 V N 1.623 121.600 119.914 0.106 0.000 2.953 23 V HA -0.162 3.958 4.120 0.000 0.000 0.304 23 V C 1.142 177.307 176.094 0.119 0.000 1.138 23 V CA 0.553 62.904 62.300 0.085 0.000 1.266 23 V CB 0.065 31.906 31.823 0.030 0.000 0.923 23 V HN 0.620 nan 8.190 nan 0.000 0.505 24 N N 1.021 119.729 118.700 0.012 0.000 2.708 24 N HA -0.196 4.544 4.740 0.000 0.000 0.251 24 N C -0.098 175.291 175.510 -0.200 0.000 1.123 24 N CA 1.156 54.154 53.050 -0.086 0.000 0.739 24 N CB -0.853 37.560 38.487 -0.123 0.000 1.113 24 N HN 0.916 nan 8.380 nan 0.000 0.561 25 H N -0.142 118.908 119.070 -0.032 0.000 2.573 25 H HA 0.373 4.929 4.556 0.000 0.000 0.351 25 H C 0.488 175.801 175.328 -0.025 0.000 1.163 25 H CA -0.595 55.435 56.048 -0.029 0.000 1.205 25 H CB 1.193 30.935 29.762 -0.034 0.000 1.605 25 H HN -0.052 nan 8.280 nan 0.000 0.525 26 R N 2.584 123.145 120.500 0.103 0.000 2.309 26 R HA 0.213 4.553 4.340 0.000 0.000 0.331 26 R C -0.560 175.768 176.300 0.046 0.000 1.116 26 R CA -0.258 55.871 56.100 0.048 0.000 0.970 26 R CB -0.372 29.942 30.300 0.024 0.000 1.024 26 R HN 0.471 nan 8.270 nan 0.000 0.472 27 V N 0.633 120.568 119.914 0.037 0.000 3.234 27 V HA 0.910 5.030 4.120 0.000 0.000 0.317 27 V C 0.090 176.192 176.094 0.014 0.000 1.147 27 V CA -0.822 61.495 62.300 0.029 0.000 1.037 27 V CB 1.909 33.756 31.823 0.040 0.000 1.148 27 V HN 0.653 nan 8.190 nan 0.000 0.455 28 G N -0.066 108.750 108.800 0.026 0.000 2.609 28 G HA2 0.612 4.573 3.960 0.000 0.000 0.308 28 G HA3 0.612 4.573 3.960 0.000 0.000 0.308 28 G C -1.352 173.570 174.900 0.038 0.000 1.369 28 G CA -0.536 44.569 45.100 0.008 0.000 0.958 28 G HN 0.967 nan 8.290 nan 0.000 0.499 29 V N 2.059 121.989 119.914 0.027 0.000 2.357 29 V HA 0.475 4.595 4.120 0.000 0.000 0.284 29 V C 0.045 176.065 176.094 -0.122 0.000 1.018 29 V CA -0.918 61.389 62.300 0.012 0.000 0.841 29 V CB 1.349 33.243 31.823 0.119 0.000 0.991 29 V HN 0.757 nan 8.190 nan 0.000 0.437 30 K N 5.027 125.236 120.400 -0.319 0.000 2.206 30 K HA 0.693 5.013 4.320 0.000 0.000 0.264 30 K C -0.833 175.516 176.600 -0.419 0.000 0.967 30 K CA -0.408 55.587 56.287 -0.486 0.000 0.844 30 K CB 1.173 33.099 32.500 -0.956 0.000 1.099 30 K HN 0.609 nan 8.250 nan 0.000 0.441 31 L N 4.070 125.052 121.223 -0.402 0.000 2.454 31 L HA 0.335 4.675 4.340 0.000 0.000 0.256 31 L C 1.162 177.779 176.870 -0.420 0.000 1.136 31 L CA -0.583 53.993 54.840 -0.441 0.000 0.804 31 L CB 0.905 42.553 42.059 -0.684 0.000 1.181 31 L HN 0.736 nan 8.230 nan 0.000 0.469 32 K N 0.974 121.162 120.400 -0.353 0.000 2.007 32 K HA -0.001 4.319 4.320 0.000 0.000 0.206 32 K C 0.245 176.779 176.600 -0.110 0.000 1.047 32 K CA 1.068 57.271 56.287 -0.139 0.000 0.937 32 K CB -0.217 32.313 32.500 0.050 0.000 0.718 32 K HN 0.385 nan 8.250 nan 0.000 0.438 33 F N 1.123 121.055 119.950 -0.030 0.000 2.370 33 F HA 0.372 4.900 4.527 0.000 0.000 0.324 33 F C 0.514 176.292 175.800 -0.037 0.000 1.116 33 F CA -1.472 56.514 58.000 -0.024 0.000 1.123 33 F CB 0.280 39.275 39.000 -0.009 0.000 1.238 33 F HN 0.027 nan 8.300 nan 0.000 0.536 34 N N -0.219 118.544 118.700 0.105 0.000 1.476 34 N HA -0.231 4.509 4.740 0.000 0.000 0.130 34 N C -0.374 175.095 175.510 -0.068 0.000 0.863 34 N CA 1.279 54.341 53.050 0.019 0.000 0.896 34 N CB -1.407 37.098 38.487 0.030 0.000 1.018 34 N HN 1.089 nan 8.380 nan 0.000 0.624 35 S N -1.690 113.948 115.700 -0.102 0.000 2.539 35 S HA 0.430 4.900 4.470 0.000 0.000 0.185 35 S C -0.824 173.675 174.600 -0.167 0.000 1.181 35 S CA -0.533 57.595 58.200 -0.120 0.000 1.216 35 S CB 0.524 63.681 63.200 -0.071 0.000 1.476 35 S HN 0.503 nan 8.310 nan 0.000 0.395 36 T N 2.306 116.711 114.554 -0.247 0.000 2.829 36 T HA 0.545 4.895 4.350 0.000 0.000 0.282 36 T C -0.717 173.740 174.700 -0.404 0.000 0.990 36 T CA -0.374 61.528 62.100 -0.329 0.000 1.028 36 T CB 1.557 70.189 68.868 -0.394 0.000 0.951 36 T HN 0.632 nan 8.240 nan 0.000 0.460 37 E N 2.396 122.378 120.200 -0.362 0.000 2.234 37 E HA 0.327 4.677 4.350 0.000 0.000 0.266 37 E C -1.400 174.987 176.600 -0.355 0.000 0.877 37 E CA -0.730 55.472 56.400 -0.331 0.000 0.758 37 E CB 1.186 30.766 29.700 -0.201 0.000 1.170 37 E HN 0.594 nan 8.360 nan 0.000 0.415 38 Y N 2.701 123.004 120.300 0.005 0.000 2.336 38 Y HA 0.340 4.890 4.550 0.000 0.000 0.335 38 Y C 0.446 176.376 175.900 0.050 0.000 1.046 38 Y CA -0.510 57.631 58.100 0.067 0.000 1.198 38 Y CB 1.062 39.541 38.460 0.032 0.000 1.182 38 Y HN 0.248 nan 8.280 nan 0.000 0.502 39 R N 2.188 122.824 120.500 0.228 0.000 2.460 39 R HA 0.788 5.128 4.340 0.000 0.000 0.303 39 R C -0.054 176.319 176.300 0.121 0.000 0.968 39 R CA -0.687 55.464 56.100 0.084 0.000 0.889 39 R CB 1.745 31.984 30.300 -0.100 0.000 1.123 39 R HN 0.904 nan 8.270 nan 0.000 0.455 40 G N 0.266 109.105 108.800 0.065 0.000 2.427 40 G HA2 0.176 4.136 3.960 0.000 0.000 0.306 40 G HA3 0.176 4.136 3.960 0.000 0.000 0.306 40 G C -1.359 173.556 174.900 0.024 0.000 1.280 40 G CA -0.595 44.534 45.100 0.048 0.000 0.837 40 G HN 0.356 nan 8.290 nan 0.000 0.482 41 T N 1.012 115.569 114.554 0.006 0.000 2.767 41 T HA 0.439 4.789 4.350 0.000 0.000 0.288 41 T C -0.238 174.451 174.700 -0.018 0.000 0.963 41 T CA -0.215 61.883 62.100 -0.003 0.000 1.019 41 T CB 1.420 70.278 68.868 -0.017 0.000 0.923 41 T HN 0.530 nan 8.240 nan 0.000 0.468 42 L N 6.156 127.377 121.223 -0.003 0.000 2.433 42 L HA 0.240 4.580 4.340 0.000 0.000 0.284 42 L C 1.011 177.862 176.870 -0.031 0.000 1.120 42 L CA 0.416 55.245 54.840 -0.018 0.000 0.879 42 L CB -0.149 41.913 42.059 0.005 0.000 1.232 42 L HN 0.556 nan 8.230 nan 0.000 0.454 43 V N 3.125 123.000 119.914 -0.064 0.000 2.346 43 V HA 0.042 4.163 4.120 0.000 0.000 0.244 43 V C 1.028 177.099 176.094 -0.039 0.000 1.037 43 V CA 1.498 63.764 62.300 -0.058 0.000 1.029 43 V CB -0.304 31.465 31.823 -0.090 0.000 0.663 43 V HN 0.958 nan 8.190 nan 0.000 0.454 44 S N -2.415 113.258 115.700 -0.045 0.000 2.643 44 S HA 0.741 5.211 4.470 0.000 0.000 0.270 44 S C -0.764 173.830 174.600 -0.009 0.000 1.166 44 S CA -0.297 57.894 58.200 -0.015 0.000 0.815 44 S CB 2.683 65.888 63.200 0.010 0.000 1.139 44 S HN 0.230 nan 8.310 nan 0.000 0.472 45 T N 0.294 114.854 114.554 0.009 0.000 2.661 45 T HA 0.747 5.097 4.350 0.000 0.000 0.305 45 T C -2.318 172.404 174.700 0.037 0.000 1.535 45 T CA -0.413 61.697 62.100 0.017 0.000 1.000 45 T CB 0.904 69.754 68.868 -0.030 0.000 1.811 45 T HN 1.167 nan 8.240 nan 0.000 0.471 46 D N -1.550 118.878 120.400 0.048 0.000 2.728 46 D HA 0.323 4.963 4.640 0.000 0.000 0.249 46 D C 0.407 176.775 176.300 0.115 0.000 1.225 46 D CA -0.801 53.248 54.000 0.083 0.000 0.748 46 D CB 0.170 41.030 40.800 0.101 0.000 1.326 46 D HN 0.304 nan 8.370 nan 0.000 0.426 47 N N -0.206 118.582 118.700 0.147 0.000 2.171 47 N HA -0.292 4.448 4.740 0.000 0.000 0.200 47 N C 1.087 176.726 175.510 0.216 0.000 0.991 47 N CA 1.724 54.870 53.050 0.160 0.000 0.906 47 N CB -0.542 38.036 38.487 0.153 0.000 1.060 47 N HN 0.477 nan 8.380 nan 0.000 0.510 48 Y N -0.042 120.333 120.300 0.126 0.000 2.738 48 Y HA -0.146 4.404 4.550 0.000 0.000 0.293 48 Y C 0.353 176.439 175.900 0.309 0.000 1.156 48 Y CA 0.487 58.693 58.100 0.176 0.000 1.410 48 Y CB -0.698 37.833 38.460 0.118 0.000 0.966 48 Y HN 0.011 nan 8.280 nan 0.000 0.568 49 F N -0.631 119.425 119.950 0.176 0.000 3.074 49 F HA -0.326 4.201 4.527 0.000 0.000 0.289 49 F C -0.013 175.876 175.800 0.149 0.000 0.863 49 F CA 0.325 58.410 58.000 0.141 0.000 1.121 49 F CB -1.455 37.601 39.000 0.094 0.000 1.169 49 F HN 0.065 nan 8.300 nan 0.000 0.570 50 N N 1.871 120.744 118.700 0.288 0.000 2.422 50 N HA 0.633 5.373 4.740 0.000 0.000 0.266 50 N C -0.520 175.084 175.510 0.156 0.000 1.007 50 N CA -0.249 52.937 53.050 0.226 0.000 0.941 50 N CB 1.461 40.076 38.487 0.213 0.000 1.115 50 N HN 0.221 nan 8.380 nan 0.000 0.492 51 L N -0.183 121.117 121.223 0.128 0.000 2.371 51 L HA 0.590 4.930 4.340 0.000 0.000 0.262 51 L C -0.200 176.647 176.870 -0.039 0.000 1.006 51 L CA -0.915 53.955 54.840 0.051 0.000 0.818 51 L CB 1.674 43.758 42.059 0.042 0.000 1.354 51 L HN 0.317 nan 8.230 nan 0.000 0.415 52 Q N 1.659 121.372 119.800 -0.144 0.000 2.333 52 Q HA 0.682 5.022 4.340 0.000 0.000 0.265 52 Q C -1.865 173.948 176.000 -0.312 0.000 0.989 52 Q CA -0.711 54.832 55.803 -0.434 0.000 0.842 52 Q CB 2.010 30.453 28.738 -0.491 0.000 1.262 52 Q HN 0.790 nan 8.270 nan 0.000 0.451 53 L N 4.079 125.105 121.223 -0.327 0.000 2.365 53 L HA 0.538 4.878 4.340 0.000 0.000 0.273 53 L C -0.993 175.775 176.870 -0.169 0.000 1.000 53 L CA -0.384 54.353 54.840 -0.172 0.000 0.819 53 L CB 1.861 43.860 42.059 -0.100 0.000 1.284 53 L HN 0.644 nan 8.230 nan 0.000 0.418 54 N N 2.685 121.326 118.700 -0.098 0.000 2.319 54 N HA 0.294 5.034 4.740 0.000 0.000 0.305 54 N C -0.556 174.942 175.510 -0.021 0.000 1.103 54 N CA -0.174 52.833 53.050 -0.070 0.000 0.815 54 N CB 1.574 40.024 38.487 -0.062 0.000 1.288 54 N HN 0.671 nan 8.380 nan 0.000 0.493 55 E N -0.541 119.655 120.200 -0.006 0.000 2.440 55 E HA -0.221 4.129 4.350 0.000 0.000 0.246 55 E C -0.602 176.028 176.600 0.050 0.000 1.165 55 E CA 0.502 56.916 56.400 0.023 0.000 0.726 55 E CB -1.241 28.473 29.700 0.024 0.000 1.271 55 E HN 0.647 nan 8.360 nan 0.000 0.397 56 A N 1.330 124.176 122.820 0.043 0.000 2.498 56 A HA 0.226 4.546 4.320 0.000 0.000 0.239 56 A C 0.288 177.959 177.584 0.146 0.000 1.068 56 A CA 0.479 52.571 52.037 0.091 0.000 0.766 56 A CB 0.494 19.519 19.000 0.042 0.000 1.003 56 A HN 0.318 nan 8.150 nan 0.000 0.497 57 E N 1.215 121.562 120.200 0.245 0.000 2.256 57 E HA 0.317 4.668 4.350 0.000 0.000 0.268 57 E C -0.950 175.862 176.600 0.353 0.000 0.877 57 E CA -0.440 56.111 56.400 0.252 0.000 0.757 57 E CB 1.271 31.152 29.700 0.300 0.000 1.183 57 E HN 0.755 nan 8.360 nan 0.000 0.418 58 E N 3.857 124.153 120.200 0.159 0.000 2.229 58 E HA 0.256 4.606 4.350 0.000 0.000 0.283 58 E C -1.419 175.067 176.600 -0.189 0.000 1.030 58 E CA -0.385 56.073 56.400 0.096 0.000 0.836 58 E CB 0.590 30.366 29.700 0.126 0.000 1.068 58 E HN 0.266 nan 8.360 nan 0.000 0.401 59 F N 3.373 123.214 119.950 -0.182 0.000 2.477 59 F HA 0.325 4.852 4.527 0.000 0.000 0.335 59 F C -0.493 175.131 175.800 -0.294 0.000 1.130 59 F CA -0.744 57.148 58.000 -0.180 0.000 0.948 59 F CB 1.799 40.723 39.000 -0.127 0.000 1.154 59 F HN 0.153 nan 8.300 nan 0.000 0.439 60 V N 3.492 123.232 119.914 -0.291 0.000 2.384 60 V HA 0.586 4.706 4.120 0.000 0.000 0.287 60 V C 0.317 176.319 176.094 -0.153 0.000 1.020 60 V CA -0.866 61.227 62.300 -0.345 0.000 0.850 60 V CB 1.115 32.502 31.823 -0.726 0.000 0.987 60 V HN 0.984 nan 8.190 nan 0.000 0.436 61 A N 4.299 127.068 122.820 -0.085 0.000 2.704 61 A HA -0.013 4.307 4.320 0.000 0.000 0.299 61 A C 1.725 179.322 177.584 0.022 0.000 1.507 61 A CA 1.435 53.456 52.037 -0.026 0.000 0.776 61 A CB -1.555 17.434 19.000 -0.019 0.000 1.027 61 A HN 2.622 nan 8.150 nan 0.000 0.475 62 G N -3.922 104.918 108.800 0.067 0.000 2.159 62 G HA2 0.027 3.987 3.960 0.000 0.000 0.256 62 G HA3 0.027 3.987 3.960 0.000 0.000 0.256 62 G C 0.245 175.292 174.900 0.245 0.000 0.977 62 G CA 0.544 45.732 45.100 0.146 0.000 0.652 62 G HN 1.900 nan 8.290 nan 0.000 0.531 63 V N 0.704 120.711 119.914 0.155 0.000 2.540 63 V HA 0.725 4.845 4.120 0.000 0.000 0.302 63 V C 0.754 176.782 176.094 -0.110 0.000 1.035 63 V CA -0.179 62.173 62.300 0.086 0.000 0.873 63 V CB 1.756 33.636 31.823 0.094 0.000 0.992 63 V HN 0.597 nan 8.190 nan 0.000 0.428 64 S N 2.742 118.265 115.700 -0.295 0.000 2.531 64 S HA 0.187 4.657 4.470 0.000 0.000 0.279 64 S C 0.556 175.079 174.600 -0.129 0.000 1.305 64 S CA -0.042 57.780 58.200 -0.630 0.000 1.058 64 S CB -0.049 62.815 63.200 -0.560 0.000 0.899 64 S HN 0.847 nan 8.310 nan 0.000 0.493 65 H N 3.047 121.914 119.070 -0.339 0.000 2.528 65 H HA 0.370 4.926 4.556 0.000 0.000 0.282 65 H C 0.877 176.132 175.328 -0.123 0.000 1.097 65 H CA -0.113 55.836 56.048 -0.166 0.000 1.121 65 H CB 0.488 30.186 29.762 -0.105 0.000 1.590 65 H HN 0.939 nan 8.280 nan 0.000 0.553 66 G N 0.451 109.217 108.800 -0.056 0.000 2.362 66 G HA2 -0.145 3.815 3.960 0.000 0.000 0.656 66 G HA3 -0.145 3.815 3.960 0.000 0.000 0.656 66 G C -0.856 174.040 174.900 -0.006 0.000 1.376 66 G CA -1.035 44.049 45.100 -0.027 0.000 0.971 66 G HN 0.041 nan 8.290 nan 0.000 0.636 67 T N 1.066 115.628 114.554 0.014 0.000 2.829 67 T HA 0.686 5.036 4.350 0.000 0.000 0.282 67 T C 0.596 175.325 174.700 0.047 0.000 0.990 67 T CA -0.246 61.877 62.100 0.038 0.000 1.028 67 T CB 1.209 70.096 68.868 0.030 0.000 0.951 67 T HN 0.576 nan 8.240 nan 0.000 0.460 68 L N 1.180 122.439 121.223 0.060 0.000 2.335 68 L HA 0.692 5.033 4.340 0.000 0.000 0.268 68 L C 1.569 178.458 176.870 0.033 0.000 1.016 68 L CA -0.966 53.900 54.840 0.044 0.000 0.805 68 L CB 0.849 42.929 42.059 0.035 0.000 1.311 68 L HN 0.780 nan 8.230 nan 0.000 0.456 69 G N -0.604 108.213 108.800 0.028 0.000 2.948 69 G HA2 0.058 4.018 3.960 0.000 0.000 0.174 69 G HA3 0.058 4.018 3.960 0.000 0.000 0.174 69 G C -0.023 174.881 174.900 0.007 0.000 1.839 69 G CA -0.136 44.979 45.100 0.025 0.000 0.908 69 G HN 0.519 nan 8.290 nan 0.000 0.419 70 E N 0.582 120.787 120.200 0.009 0.000 2.216 70 E HA 0.460 4.811 4.350 0.000 0.000 0.279 70 E C -0.412 176.177 176.600 -0.019 0.000 0.997 70 E CA -0.219 56.150 56.400 -0.052 0.000 0.817 70 E CB 1.861 31.554 29.700 -0.012 0.000 1.096 70 E HN 0.470 nan 8.360 nan 0.000 0.393 71 I N -1.149 119.342 120.570 -0.131 0.000 2.769 71 I HA 0.538 4.708 4.170 0.000 0.000 0.298 71 I C -1.127 174.885 176.117 -0.175 0.000 1.128 71 I CA -1.066 60.216 61.300 -0.029 0.000 1.031 71 I CB 1.596 39.533 38.000 -0.105 0.000 1.235 71 I HN 0.141 nan 8.210 nan 0.000 0.423 72 F N 5.164 125.088 119.950 -0.044 0.000 2.426 72 F HA 0.619 5.146 4.527 0.000 0.000 0.348 72 F C 0.001 175.786 175.800 -0.026 0.000 1.124 72 F CA -0.570 57.418 58.000 -0.021 0.000 1.008 72 F CB 1.618 40.613 39.000 -0.008 0.000 1.139 72 F HN 0.246 nan 8.300 nan 0.000 0.452 73 I N 3.990 124.630 120.570 0.117 0.000 2.460 73 I HA 0.420 4.590 4.170 0.000 0.000 0.298 73 I C 0.121 176.319 176.117 0.135 0.000 0.989 73 I CA -1.040 60.310 61.300 0.083 0.000 1.173 73 I CB 1.365 39.392 38.000 0.046 0.000 1.338 73 I HN 0.396 nan 8.210 nan 0.000 0.456 74 R N 3.358 123.937 120.500 0.132 0.000 2.349 74 R HA 0.193 4.533 4.340 0.000 0.000 0.299 74 R C 0.986 177.382 176.300 0.161 0.000 1.027 74 R CA -0.296 55.895 56.100 0.152 0.000 0.958 74 R CB 1.462 31.841 30.300 0.132 0.000 1.047 74 R HN 1.008 nan 8.270 nan 0.000 0.468 75 C N 2.446 121.864 119.300 0.197 0.000 2.336 75 C HA -0.214 4.247 4.460 0.000 0.000 0.275 75 C C 1.852 176.888 174.990 0.076 0.000 1.175 75 C CA 1.175 60.301 59.018 0.181 0.000 1.771 75 C CB -1.276 26.587 27.740 0.205 0.000 2.030 75 C HN 0.867 nan 8.230 nan 0.000 0.442 76 N N 2.325 121.069 118.700 0.075 0.000 2.111 76 N HA -0.199 4.541 4.740 0.000 0.000 0.197 76 N C 1.080 176.628 175.510 0.064 0.000 1.011 76 N CA 1.917 54.996 53.050 0.048 0.000 0.880 76 N CB -0.493 38.035 38.487 0.070 0.000 1.031 76 N HN 0.705 nan 8.380 nan 0.000 0.444 77 N N 0.671 119.435 118.700 0.107 0.000 2.461 77 N HA 0.013 4.753 4.740 0.000 0.000 0.188 77 N C -0.253 175.266 175.510 0.015 0.000 1.134 77 N CA 0.246 53.380 53.050 0.141 0.000 0.878 77 N CB 0.319 38.941 38.487 0.225 0.000 0.972 77 N HN 0.031 nan 8.380 nan 0.000 0.456 78 V N 2.096 122.012 119.914 0.002 0.000 2.498 78 V HA 0.066 4.186 4.120 0.000 0.000 0.279 78 V C 1.283 177.318 176.094 -0.098 0.000 1.048 78 V CA -0.331 61.945 62.300 -0.041 0.000 0.967 78 V CB 1.736 33.579 31.823 0.034 0.000 0.988 78 V HN 0.023 nan 8.190 nan 0.000 0.473 79 L N 5.887 127.024 121.223 -0.144 0.000 2.189 79 L HA 0.344 4.685 4.340 0.000 0.000 0.199 79 L C 0.191 177.068 176.870 0.012 0.000 1.074 79 L CA 1.305 56.080 54.840 -0.107 0.000 0.783 79 L CB 0.071 42.017 42.059 -0.188 0.000 0.955 79 L HN 0.776 nan 8.230 nan 0.000 0.460 80 Y N -2.273 118.017 120.300 -0.016 0.000 2.689 80 Y HA 0.675 5.225 4.550 0.000 0.000 0.333 80 Y C -1.361 174.585 175.900 0.076 0.000 1.208 80 Y CA -2.500 55.620 58.100 0.035 0.000 1.055 80 Y CB 0.329 38.799 38.460 0.016 0.000 1.304 80 Y HN -0.108 nan 8.280 nan 0.000 0.455 81 I N 2.648 123.518 120.570 0.499 0.000 2.545 81 I HA 0.697 4.867 4.170 0.000 0.000 0.292 81 I C -0.750 175.534 176.117 0.278 0.000 1.040 81 I CA -1.079 60.425 61.300 0.339 0.000 1.068 81 I CB 2.342 40.483 38.000 0.234 0.000 1.251 81 I HN 0.820 nan 8.210 nan 0.000 0.424 82 R N 2.990 123.613 120.500 0.206 0.000 2.867 82 R HA 0.600 4.940 4.340 0.000 0.000 0.268 82 R C -1.067 175.252 176.300 0.032 0.000 1.014 82 R CA -0.967 55.183 56.100 0.083 0.000 0.946 82 R CB 1.828 32.173 30.300 0.076 0.000 1.208 82 R HN 0.551 nan 8.270 nan 0.000 0.477 83 E N 2.353 122.545 120.200 -0.012 0.000 2.194 83 E HA 0.174 4.525 4.350 0.000 0.000 0.284 83 E C -0.716 175.877 176.600 -0.012 0.000 1.035 83 E CA -0.618 55.770 56.400 -0.020 0.000 0.836 83 E CB 0.841 30.505 29.700 -0.059 0.000 1.070 83 E HN 0.448 nan 8.360 nan 0.000 0.401 84 L N 7.170 128.390 121.223 -0.005 0.000 2.410 84 L HA 0.156 4.496 4.340 0.000 0.000 0.273 84 L C -1.340 175.523 176.870 -0.011 0.000 1.144 84 L CA -1.553 53.273 54.840 -0.022 0.000 0.863 84 L CB 0.524 42.562 42.059 -0.036 0.000 1.140 84 L HN 0.598 nan 8.230 nan 0.000 0.463 85 P HA -0.060 nan 4.420 nan 0.000 0.274 85 P C -0.343 176.953 177.300 -0.007 0.000 1.370 85 P CA 0.209 63.301 63.100 -0.014 0.000 0.760 85 P CB -0.475 31.212 31.700 -0.021 0.000 1.308 86 N N 0.000 118.699 118.700 -0.001 0.000 1.763 86 N HA 0.000 4.740 4.740 0.000 0.000 0.220 86 N CA 0.000 53.051 53.050 0.002 0.000 0.885 86 N CB 0.000 38.488 38.487 0.002 0.000 1.341 86 N HN 0.000 nan 8.380 nan 0.000 0.667