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 2nzc_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKRFYILTIV VEDREKAYRQ VNELLHNFSE DILLRVGYPV REENXAIIFL DATA SEQUENCE VLKTDNDTIG ALSGKLGQIS GVRVKTVPLK R 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.606 176.600 0.011 0.000 1.382 2 E CA 0.000 56.405 56.400 0.009 0.000 0.976 2 E CB 0.000 29.706 29.700 0.009 0.000 0.812 3 K N 1.423 121.813 120.400 -0.016 0.000 2.205 3 K HA 0.477 4.797 4.320 0.000 0.000 0.279 3 K C -0.360 176.182 176.600 -0.097 0.000 1.027 3 K CA -0.152 56.111 56.287 -0.040 0.000 0.932 3 K CB 1.503 33.951 32.500 -0.086 0.000 1.032 3 K HN -0.033 nan 8.250 nan 0.000 0.466 4 R N 1.519 121.955 120.500 -0.106 0.000 2.854 4 R HA 0.387 4.727 4.340 0.000 0.000 0.271 4 R C -0.764 175.253 176.300 -0.472 0.000 0.994 4 R CA -0.909 55.041 56.100 -0.250 0.000 0.945 4 R CB 1.047 31.185 30.300 -0.271 0.000 1.194 4 R HN 0.337 nan 8.270 nan 0.000 0.476 5 F N 1.347 121.073 119.950 -0.374 0.000 2.412 5 F HA 0.303 4.830 4.527 -0.001 0.000 0.348 5 F C -0.156 175.289 175.800 -0.593 0.000 1.102 5 F CA 0.290 58.104 58.000 -0.311 0.000 1.196 5 F CB 0.496 39.395 39.000 -0.168 0.000 1.144 5 F HN 0.264 nan 8.300 nan 0.000 0.541 6 Y N 2.711 123.111 120.300 0.166 0.000 2.553 6 Y HA 0.590 5.141 4.550 0.000 0.000 0.347 6 Y C -0.520 175.440 175.900 0.099 0.000 1.019 6 Y CA -1.329 56.831 58.100 0.099 0.000 1.032 6 Y CB 1.612 40.099 38.460 0.044 0.000 1.284 6 Y HN 0.161 nan 8.280 nan 0.000 0.466 7 I N 3.745 124.454 120.570 0.233 0.000 2.433 7 I HA 0.391 4.561 4.170 0.000 0.000 0.292 7 I C -1.030 175.176 176.117 0.147 0.000 1.001 7 I CA -0.837 60.559 61.300 0.159 0.000 1.119 7 I CB 1.396 39.459 38.000 0.105 0.000 1.289 7 I HN 0.404 nan 8.210 nan 0.000 0.438 8 L N 4.948 126.250 121.223 0.132 0.000 2.362 8 L HA 0.556 4.896 4.340 0.000 0.000 0.271 8 L C 0.150 177.101 176.870 0.135 0.000 1.002 8 L CA -0.087 54.811 54.840 0.097 0.000 0.818 8 L CB 2.157 44.242 42.059 0.042 0.000 1.298 8 L HN 0.521 nan 8.230 nan 0.000 0.420 9 T N 4.067 118.687 114.554 0.109 0.000 2.792 9 T HA 0.714 5.064 4.350 0.000 0.000 0.280 9 T C -0.372 174.328 174.700 -0.001 0.000 0.990 9 T CA -0.202 61.955 62.100 0.096 0.000 0.960 9 T CB 0.763 69.718 68.868 0.145 0.000 0.939 9 T HN 0.253 nan 8.240 nan 0.000 0.439 10 I N 2.789 123.317 120.570 -0.070 0.000 2.436 10 I HA 0.499 4.669 4.170 0.000 0.000 0.289 10 I C -0.672 175.388 176.117 -0.095 0.000 1.010 10 I CA -1.142 60.116 61.300 -0.070 0.000 1.098 10 I CB 2.066 40.024 38.000 -0.070 0.000 1.266 10 I HN 0.244 nan 8.210 nan 0.000 0.434 11 V N 7.014 126.897 119.914 -0.052 0.000 2.384 11 V HA 0.457 4.577 4.120 0.000 0.000 0.287 11 V C -0.155 175.939 176.094 -0.000 0.000 1.020 11 V CA -0.600 61.679 62.300 -0.034 0.000 0.850 11 V CB 1.935 33.748 31.823 -0.017 0.000 0.987 11 V HN 0.432 nan 8.190 nan 0.000 0.436 12 V N 3.661 123.591 119.914 0.027 0.000 2.604 12 V HA 0.490 4.610 4.120 0.000 0.000 0.305 12 V C 0.059 176.229 176.094 0.126 0.000 1.043 12 V CA -0.922 61.431 62.300 0.089 0.000 0.888 12 V CB 1.997 33.906 31.823 0.143 0.000 0.995 12 V HN 0.758 nan 8.190 nan 0.000 0.429 13 E N 1.664 121.917 120.200 0.087 0.000 2.366 13 E HA 0.136 4.486 4.350 0.000 0.000 0.266 13 E C -0.817 175.772 176.600 -0.017 0.000 1.051 13 E CA -0.373 56.050 56.400 0.038 0.000 0.884 13 E CB 0.950 30.650 29.700 0.000 0.000 1.006 13 E HN 0.585 nan 8.360 nan 0.000 0.417 14 D N 3.023 123.340 120.400 -0.138 0.000 2.489 14 D HA 0.056 4.696 4.640 0.000 0.000 0.237 14 D C -0.215 175.840 176.300 -0.407 0.000 1.212 14 D CA 0.429 54.155 54.000 -0.457 0.000 1.058 14 D CB -0.102 40.514 40.800 -0.305 0.000 1.098 14 D HN 0.051 nan 8.370 nan 0.000 0.509 15 R N 0.996 121.248 120.500 -0.413 0.000 2.740 15 R HA 0.306 4.646 4.340 0.000 0.000 0.282 15 R C 1.038 177.194 176.300 -0.241 0.000 0.969 15 R CA -0.788 55.169 56.100 -0.238 0.000 0.918 15 R CB 1.936 32.175 30.300 -0.103 0.000 1.175 15 R HN 0.090 nan 8.270 nan 0.000 0.464 16 E N 1.730 121.842 120.200 -0.147 0.000 2.049 16 E HA -0.288 4.062 4.350 0.000 0.000 0.198 16 E C 1.428 178.034 176.600 0.009 0.000 1.007 16 E CA 1.663 58.025 56.400 -0.063 0.000 0.809 16 E CB 0.105 29.782 29.700 -0.040 0.000 0.749 16 E HN 0.404 nan 8.360 nan 0.000 0.450 17 K N 0.470 120.869 120.400 -0.001 0.000 1.991 17 K HA -0.201 4.119 4.320 0.000 0.000 0.212 17 K C 2.177 178.811 176.600 0.056 0.000 1.049 17 K CA 1.436 57.737 56.287 0.022 0.000 0.932 17 K CB -0.198 32.306 32.500 0.007 0.000 0.717 17 K HN 0.103 nan 8.250 nan 0.000 0.441 18 A N 0.223 123.079 122.820 0.060 0.000 1.883 18 A HA -0.199 4.121 4.320 0.000 0.000 0.217 18 A C 2.076 179.779 177.584 0.198 0.000 1.186 18 A CA 1.560 53.660 52.037 0.104 0.000 0.624 18 A CB -0.982 18.076 19.000 0.095 0.000 0.822 18 A HN 0.418 nan 8.150 nan 0.000 0.444 19 Y N -0.210 120.085 120.300 -0.007 0.000 2.097 19 Y HA -0.218 4.332 4.550 -0.001 0.000 0.282 19 Y C 2.628 178.529 175.900 0.001 0.000 1.152 19 Y CA 1.678 59.775 58.100 -0.006 0.000 1.136 19 Y CB -0.735 37.720 38.460 -0.008 0.000 0.975 19 Y HN 0.394 nan 8.280 nan 0.000 0.498 20 R N 0.232 120.839 120.500 0.179 0.000 2.096 20 R HA -0.194 4.146 4.340 0.000 0.000 0.235 20 R C 2.105 178.443 176.300 0.064 0.000 1.127 20 R CA 1.732 57.888 56.100 0.092 0.000 0.968 20 R CB -0.171 30.169 30.300 0.068 0.000 0.861 20 R HN 0.465 nan 8.270 nan 0.000 0.440 21 Q N -0.270 119.570 119.800 0.066 0.000 2.046 21 Q HA -0.119 4.222 4.340 0.000 0.000 0.200 21 Q C 2.221 178.250 176.000 0.049 0.000 0.975 21 Q CA 1.772 57.606 55.803 0.051 0.000 0.836 21 Q CB 0.029 28.794 28.738 0.045 0.000 0.896 21 Q HN 0.207 nan 8.270 nan 0.000 0.428 22 V N 2.055 121.994 119.914 0.042 0.000 2.255 22 V HA -0.307 3.813 4.120 0.000 0.000 0.247 22 V C 1.889 177.997 176.094 0.023 0.000 1.051 22 V CA 1.934 64.243 62.300 0.016 0.000 1.018 22 V CB -0.706 31.106 31.823 -0.018 0.000 0.641 22 V HN 0.392 nan 8.190 nan 0.000 0.445 23 N N 0.178 118.888 118.700 0.016 0.000 2.069 23 N HA -0.187 4.554 4.740 0.000 0.000 0.191 23 N C 1.834 177.392 175.510 0.079 0.000 1.031 23 N CA 1.729 54.797 53.050 0.030 0.000 0.852 23 N CB -0.377 38.116 38.487 0.009 0.000 1.018 23 N HN 0.628 nan 8.380 nan 0.000 0.423 24 E N 0.428 120.667 120.200 0.065 0.000 2.070 24 E HA -0.191 4.159 4.350 0.000 0.000 0.197 24 E C 1.877 178.566 176.600 0.148 0.000 1.004 24 E CA 0.744 57.190 56.400 0.076 0.000 0.805 24 E CB -0.162 29.565 29.700 0.045 0.000 0.744 24 E HN 0.110 nan 8.360 nan 0.000 0.451 25 L N 0.886 122.195 121.223 0.143 0.000 2.017 25 L HA -0.153 4.187 4.340 0.000 0.000 0.208 25 L C 2.138 179.188 176.870 0.300 0.000 1.073 25 L CA 1.575 56.543 54.840 0.213 0.000 0.745 25 L CB -0.446 41.683 42.059 0.117 0.000 0.894 25 L HN 0.150 nan 8.230 nan 0.000 0.432 26 L N -1.415 119.918 121.223 0.183 0.000 2.201 26 L HA -0.223 4.117 4.340 0.000 0.000 0.212 26 L C 2.592 179.574 176.870 0.186 0.000 1.105 26 L CA 1.072 56.014 54.840 0.170 0.000 0.775 26 L CB -0.926 41.180 42.059 0.079 0.000 0.913 26 L HN 0.485 nan 8.230 nan 0.000 0.440 27 H N 1.290 120.416 119.070 0.092 0.000 2.321 27 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 27 H C 1.727 177.080 175.328 0.042 0.000 1.087 27 H CA 2.067 58.149 56.048 0.056 0.000 1.319 27 H CB 0.029 29.811 29.762 0.032 0.000 1.379 27 H HN 0.461 nan 8.280 nan 0.000 0.501 28 N N -0.702 118.089 118.700 0.152 0.000 2.289 28 N HA -0.133 4.607 4.740 0.000 0.000 0.184 28 N C 0.576 175.899 175.510 -0.311 0.000 1.016 28 N CA 0.802 53.812 53.050 -0.067 0.000 0.872 28 N CB -0.008 38.431 38.487 -0.080 0.000 0.973 28 N HN 0.208 nan 8.380 nan 0.000 0.433 29 F N -0.174 119.753 119.950 -0.038 0.000 2.639 29 F HA 0.183 4.711 4.527 0.002 0.000 0.302 29 F C 1.956 177.723 175.800 -0.056 0.000 1.097 29 F CA -0.382 57.594 58.000 -0.039 0.000 1.294 29 F CB 0.158 39.146 39.000 -0.021 0.000 1.027 29 F HN -0.009 nan 8.300 nan 0.000 0.550 30 S N -0.606 115.094 115.700 -0.001 0.000 2.419 30 S HA -0.228 4.242 4.470 0.000 0.000 0.233 30 S C 1.982 176.568 174.600 -0.024 0.000 1.016 30 S CA 1.357 59.540 58.200 -0.030 0.000 0.974 30 S CB -0.255 62.863 63.200 -0.136 0.000 0.786 30 S HN 0.304 nan 8.310 nan 0.000 0.492 31 E N 2.123 122.295 120.200 -0.047 0.000 2.130 31 E HA -0.150 4.200 4.350 0.000 0.000 0.196 31 E C 0.813 177.410 176.600 -0.005 0.000 0.998 31 E CA 1.649 58.028 56.400 -0.036 0.000 0.806 31 E CB -0.407 29.261 29.700 -0.054 0.000 0.738 31 E HN 0.608 nan 8.360 nan 0.000 0.459 32 D N -0.892 119.524 120.400 0.026 0.000 2.395 32 D HA 0.138 4.778 4.640 0.000 0.000 0.213 32 D C -0.045 176.282 176.300 0.046 0.000 1.110 32 D CA -0.119 53.900 54.000 0.030 0.000 0.835 32 D CB 0.316 41.147 40.800 0.051 0.000 0.965 32 D HN 0.222 nan 8.370 nan 0.000 0.505 33 I N 1.409 122.012 120.570 0.054 0.000 2.416 33 I HA 0.081 4.251 4.170 0.000 0.000 0.288 33 I C 1.361 177.511 176.117 0.056 0.000 1.051 33 I CA -0.136 61.202 61.300 0.063 0.000 1.375 33 I CB 1.543 39.581 38.000 0.064 0.000 1.407 33 I HN -0.238 nan 8.210 nan 0.000 0.516 34 L N 6.751 128.018 121.223 0.075 0.000 2.609 34 L HA 0.333 4.673 4.340 0.000 0.000 0.230 34 L C -0.363 176.552 176.870 0.076 0.000 1.087 34 L CA 0.194 55.081 54.840 0.080 0.000 0.874 34 L CB 0.483 42.614 42.059 0.121 0.000 1.114 34 L HN 0.443 nan 8.230 nan 0.000 0.488 35 L N -0.158 121.112 121.223 0.079 0.000 2.592 35 L HA 0.462 4.802 4.340 0.000 0.000 0.258 35 L C -1.212 175.708 176.870 0.084 0.000 0.926 35 L CA -0.373 54.511 54.840 0.074 0.000 0.885 35 L CB 1.860 43.962 42.059 0.072 0.000 1.380 35 L HN 0.009 nan 8.230 nan 0.000 0.415 36 R N 3.777 124.325 120.500 0.080 0.000 2.538 36 R HA 0.854 5.195 4.340 0.000 0.000 0.292 36 R C -2.121 174.241 176.300 0.103 0.000 1.008 36 R CA -0.570 55.584 56.100 0.089 0.000 0.896 36 R CB 2.045 32.380 30.300 0.060 0.000 1.187 36 R HN 0.502 nan 8.270 nan 0.000 0.440 37 V N 3.077 123.083 119.914 0.154 0.000 2.487 37 V HA 0.655 4.775 4.120 0.000 0.000 0.298 37 V C 0.166 176.337 176.094 0.128 0.000 1.028 37 V CA -0.664 61.746 62.300 0.184 0.000 0.860 37 V CB 1.851 33.870 31.823 0.328 0.000 0.991 37 V HN 0.912 nan 8.190 nan 0.000 0.427 38 G N 2.913 111.768 108.800 0.091 0.000 2.478 38 G HA2 0.569 4.529 3.960 0.000 0.000 0.317 38 G HA3 0.569 4.529 3.960 0.000 0.000 0.317 38 G C -1.710 173.255 174.900 0.107 0.000 1.259 38 G CA -0.414 44.706 45.100 0.032 0.000 0.933 38 G HN 0.651 nan 8.290 nan 0.000 0.478 39 Y N 5.083 125.344 120.300 -0.065 0.000 2.402 39 Y HA 0.487 5.036 4.550 -0.002 0.000 0.325 39 Y C -2.394 173.487 175.900 -0.033 0.000 1.009 39 Y CA -2.430 55.656 58.100 -0.024 0.000 1.278 39 Y CB 2.533 40.998 38.460 0.008 0.000 1.105 39 Y HN 0.420 nan 8.280 nan 0.000 0.476 40 P HA 0.196 nan 4.420 nan 0.000 0.274 40 P C -0.986 176.032 177.300 -0.470 0.000 1.231 40 P CA -0.156 62.773 63.100 -0.285 0.000 0.790 40 P CB 2.249 33.848 31.700 -0.168 0.000 0.951 41 V N 4.395 124.195 119.914 -0.190 0.000 2.266 41 V HA 0.248 4.368 4.120 0.000 0.000 0.266 41 V C 1.655 177.713 176.094 -0.061 0.000 1.036 41 V CA -0.403 61.831 62.300 -0.110 0.000 0.828 41 V CB 0.421 32.263 31.823 0.033 0.000 1.081 41 V HN 0.512 nan 8.190 nan 0.000 0.449 42 R N 1.167 121.619 120.500 -0.080 0.000 2.189 42 R HA -0.068 4.272 4.340 0.000 0.000 0.223 42 R C 1.596 177.881 176.300 -0.025 0.000 1.092 42 R CA 0.883 56.955 56.100 -0.046 0.000 0.989 42 R CB 0.301 30.571 30.300 -0.050 0.000 0.876 42 R HN 0.667 nan 8.270 nan 0.000 0.457 43 E N 0.590 120.781 120.200 -0.015 0.000 2.267 43 E HA -0.166 4.184 4.350 0.000 0.000 0.197 43 E C 0.839 177.440 176.600 0.001 0.000 0.998 43 E CA 0.888 57.287 56.400 -0.001 0.000 0.830 43 E CB 0.222 29.930 29.700 0.013 0.000 0.751 43 E HN 0.271 nan 8.360 nan 0.000 0.491 44 E N -0.013 120.188 120.200 0.002 0.000 2.601 44 E HA 0.111 4.461 4.350 0.000 0.000 0.219 44 E C -0.142 176.455 176.600 -0.004 0.000 0.964 44 E CA -0.256 56.147 56.400 0.004 0.000 1.050 44 E CB 0.244 29.954 29.700 0.017 0.000 1.068 44 E HN 0.124 nan 8.360 nan 0.000 0.496 48 I N 1.735 122.271 120.570 -0.057 0.000 2.412 48 I HA 0.547 4.717 4.170 0.000 0.000 0.296 48 I C -0.619 175.329 176.117 -0.282 0.000 0.987 48 I CA -0.539 60.644 61.300 -0.195 0.000 1.180 48 I CB 1.663 39.515 38.000 -0.246 0.000 1.340 48 I HN 0.516 nan 8.210 nan 0.000 0.455 49 I N 5.596 125.968 120.570 -0.331 0.000 2.465 49 I HA 0.406 4.576 4.170 0.000 0.000 0.291 49 I C -1.079 174.853 176.117 -0.309 0.000 1.014 49 I CA -0.485 60.657 61.300 -0.262 0.000 1.093 49 I CB 1.612 39.531 38.000 -0.135 0.000 1.267 49 I HN 0.266 nan 8.210 nan 0.000 0.431 50 F N 6.077 126.040 119.950 0.021 0.000 2.469 50 F HA 0.665 5.194 4.527 0.003 0.000 0.332 50 F C -0.247 175.566 175.800 0.021 0.000 1.103 50 F CA -0.665 57.346 58.000 0.019 0.000 0.979 50 F CB 1.485 40.494 39.000 0.016 0.000 1.137 50 F HN 0.095 nan 8.300 nan 0.000 0.463 51 L N 3.454 124.810 121.223 0.221 0.000 2.401 51 L HA 0.741 5.081 4.340 0.000 0.000 0.266 51 L C -1.158 175.796 176.870 0.140 0.000 0.991 51 L CA -1.104 53.821 54.840 0.142 0.000 0.818 51 L CB 2.343 44.455 42.059 0.088 0.000 1.321 51 L HN 0.228 nan 8.230 nan 0.000 0.413 52 V N 3.728 123.719 119.914 0.128 0.000 2.495 52 V HA 0.553 4.673 4.120 0.000 0.000 0.298 52 V C -0.365 175.819 176.094 0.151 0.000 1.031 52 V CA -0.458 61.932 62.300 0.151 0.000 0.871 52 V CB 1.959 33.870 31.823 0.147 0.000 0.988 52 V HN 0.438 nan 8.190 nan 0.000 0.432 53 L N 3.999 125.325 121.223 0.172 0.000 2.354 53 L HA 0.651 4.991 4.340 0.000 0.000 0.264 53 L C -0.318 176.581 176.870 0.048 0.000 1.008 53 L CA -0.447 54.467 54.840 0.122 0.000 0.819 53 L CB 2.011 44.151 42.059 0.136 0.000 1.339 53 L HN 0.533 nan 8.230 nan 0.000 0.420 54 K N 1.015 121.351 120.400 -0.106 0.000 2.483 54 K HA 0.727 5.047 4.320 0.000 0.000 0.256 54 K C -1.210 175.310 176.600 -0.133 0.000 0.961 54 K CA -0.136 55.930 56.287 -0.369 0.000 0.873 54 K CB 1.529 33.565 32.500 -0.773 0.000 1.107 54 K HN 0.706 nan 8.250 nan 0.000 0.432 55 T N 1.600 116.154 114.554 0.000 0.000 2.739 55 T HA 0.197 4.547 4.350 0.000 0.000 0.303 55 T C -1.708 173.070 174.700 0.130 0.000 1.389 55 T CA -0.677 61.465 62.100 0.071 0.000 1.001 55 T CB 1.056 69.982 68.868 0.097 0.000 1.436 55 T HN 0.766 nan 8.240 nan 0.000 0.500 56 D N 1.149 121.599 120.400 0.083 0.000 2.451 56 D HA 0.351 4.991 4.640 0.000 0.000 0.259 56 D C 0.994 177.335 176.300 0.070 0.000 1.201 56 D CA -0.359 53.690 54.000 0.081 0.000 1.028 56 D CB 0.204 41.030 40.800 0.042 0.000 1.095 56 D HN 0.368 nan 8.370 nan 0.000 0.539 57 N N -0.133 118.601 118.700 0.057 0.000 2.084 57 N HA -0.132 4.608 4.740 0.000 0.000 0.190 57 N C 1.022 176.522 175.510 -0.017 0.000 1.030 57 N CA 1.118 54.178 53.050 0.018 0.000 0.849 57 N CB -0.390 38.117 38.487 0.033 0.000 1.012 57 N HN 0.444 nan 8.380 nan 0.000 0.423 58 D N -0.041 120.364 120.400 0.009 0.000 2.116 58 D HA -0.105 4.535 4.640 0.000 0.000 0.193 58 D C 1.687 178.007 176.300 0.034 0.000 0.998 58 D CA 1.362 55.372 54.000 0.017 0.000 0.836 58 D CB -0.543 40.274 40.800 0.028 0.000 0.951 58 D HN 0.268 nan 8.370 nan 0.000 0.449 59 T N 0.802 115.390 114.554 0.056 0.000 2.777 59 T HA -0.107 4.243 4.350 0.000 0.000 0.266 59 T C 2.023 176.735 174.700 0.020 0.000 1.040 59 T CA 0.372 62.558 62.100 0.144 0.000 1.141 59 T CB -0.141 68.822 68.868 0.158 0.000 0.868 59 T HN 0.042 nan 8.240 nan 0.000 0.444 60 I N 1.528 122.018 120.570 -0.133 0.000 2.439 60 I HA 0.106 4.276 4.170 0.000 0.000 0.251 60 I C 2.393 178.345 176.117 -0.276 0.000 1.139 60 I CA 0.788 61.893 61.300 -0.326 0.000 1.438 60 I CB -0.706 36.823 38.000 -0.785 0.000 1.085 60 I HN 0.236 nan 8.210 nan 0.000 0.427 61 G N -0.092 108.598 108.800 -0.183 0.000 2.402 61 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 61 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 61 G C 1.763 176.605 174.900 -0.096 0.000 1.162 61 G CA 0.684 45.710 45.100 -0.124 0.000 0.777 61 G HN 0.544 nan 8.290 nan 0.000 0.539 62 A N 0.500 123.290 122.820 -0.050 0.000 1.883 62 A HA 0.025 4.345 4.320 0.000 0.000 0.217 62 A C 2.368 179.855 177.584 -0.162 0.000 1.186 62 A CA 1.784 53.823 52.037 0.003 0.000 0.624 62 A CB -0.517 18.608 19.000 0.208 0.000 0.822 62 A HN 0.456 nan 8.150 nan 0.000 0.444 63 L N 0.740 121.704 121.223 -0.433 0.000 2.005 63 L HA -0.125 4.215 4.340 0.000 0.000 0.207 63 L C 2.781 179.431 176.870 -0.367 0.000 1.072 63 L CA 2.955 57.348 54.840 -0.745 0.000 0.744 63 L CB -0.711 40.754 42.059 -0.990 0.000 0.895 63 L HN 0.487 nan 8.230 nan 0.000 0.433 64 S N -1.059 114.482 115.700 -0.266 0.000 2.402 64 S HA -0.057 4.413 4.470 0.000 0.000 0.229 64 S C 2.084 176.613 174.600 -0.118 0.000 1.021 64 S CA 0.696 58.794 58.200 -0.170 0.000 0.974 64 S CB -1.536 61.575 63.200 -0.149 0.000 0.800 64 S HN 0.508 nan 8.310 nan 0.000 0.484 65 G N 1.831 110.567 108.800 -0.107 0.000 2.402 65 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 65 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 65 G C 1.555 176.424 174.900 -0.053 0.000 1.162 65 G CA 0.718 45.780 45.100 -0.064 0.000 0.777 65 G HN 0.555 nan 8.290 nan 0.000 0.539 66 K N -0.192 120.169 120.400 -0.066 0.000 2.031 66 K HA 0.171 4.491 4.320 0.000 0.000 0.205 66 K C 2.512 179.086 176.600 -0.043 0.000 1.049 66 K CA 0.483 56.748 56.287 -0.037 0.000 0.939 66 K CB -0.291 32.200 32.500 -0.015 0.000 0.717 66 K HN 0.209 nan 8.250 nan 0.000 0.438 67 L N 0.315 121.491 121.223 -0.078 0.000 2.013 67 L HA -0.180 4.160 4.340 0.000 0.000 0.212 67 L C 2.481 179.327 176.870 -0.039 0.000 1.073 67 L CA 1.529 56.332 54.840 -0.062 0.000 0.753 67 L CB -0.906 41.100 42.059 -0.089 0.000 0.890 67 L HN 0.399 nan 8.230 nan 0.000 0.432 68 G N -0.290 108.484 108.800 -0.043 0.000 2.516 68 G HA2 -0.259 3.701 3.960 0.000 0.000 0.221 68 G HA3 -0.259 3.701 3.960 0.000 0.000 0.221 68 G C 1.189 176.079 174.900 -0.017 0.000 1.107 68 G CA 0.900 45.983 45.100 -0.028 0.000 0.747 68 G HN 0.678 nan 8.290 nan 0.000 0.567 69 Q N -0.704 119.087 119.800 -0.014 0.000 2.155 69 Q HA 0.426 4.766 4.340 0.000 0.000 0.220 69 Q C 0.147 176.147 176.000 0.000 0.000 0.819 69 Q CA -0.381 55.418 55.803 -0.005 0.000 1.032 69 Q CB 0.236 28.972 28.738 -0.004 0.000 1.151 69 Q HN 0.321 nan 8.270 nan 0.000 0.487 70 I N 2.594 123.164 120.570 0.001 0.000 2.325 70 I HA 0.119 4.289 4.170 0.000 0.000 0.291 70 I C 0.405 176.527 176.117 0.009 0.000 1.019 70 I CA -0.790 60.515 61.300 0.009 0.000 1.302 70 I CB 1.477 39.485 38.000 0.013 0.000 1.401 70 I HN 0.188 nan 8.210 nan 0.000 0.485 71 S N 5.272 120.978 115.700 0.010 0.000 2.537 71 S HA 0.293 4.763 4.470 0.000 0.000 0.286 71 S C 1.160 175.767 174.600 0.013 0.000 1.299 71 S CA 0.324 58.528 58.200 0.008 0.000 1.067 71 S CB 0.626 63.828 63.200 0.005 0.000 0.864 71 S HN 1.154 nan 8.310 nan 0.000 0.494 72 G N 2.118 110.924 108.800 0.011 0.000 2.157 72 G HA2 -0.199 3.762 3.960 0.000 0.000 0.248 72 G HA3 -0.199 3.762 3.960 0.000 0.000 0.248 72 G C -0.027 174.887 174.900 0.024 0.000 0.979 72 G CA 0.049 45.158 45.100 0.016 0.000 0.650 72 G HN 1.235 nan 8.290 nan 0.000 0.529 73 V N 0.359 120.283 119.914 0.017 0.000 2.513 73 V HA 0.770 4.890 4.120 0.000 0.000 0.299 73 V C 0.413 176.509 176.094 0.002 0.000 1.035 73 V CA -0.753 61.554 62.300 0.012 0.000 0.889 73 V CB 1.751 33.579 31.823 0.008 0.000 0.988 73 V HN 0.349 nan 8.190 nan 0.000 0.440 74 R N 2.369 122.868 120.500 -0.002 0.000 2.513 74 R HA 0.757 5.097 4.340 0.000 0.000 0.301 74 R C -1.427 174.867 176.300 -0.010 0.000 0.968 74 R CA -0.465 55.633 56.100 -0.004 0.000 0.872 74 R CB 2.321 32.621 30.300 0.001 0.000 1.177 74 R HN 0.524 nan 8.270 nan 0.000 0.444 75 V N 3.014 122.921 119.914 -0.012 0.000 2.735 75 V HA 0.596 4.717 4.120 0.000 0.000 0.310 75 V C -1.308 174.784 176.094 -0.004 0.000 1.061 75 V CA -0.678 61.613 62.300 -0.015 0.000 0.913 75 V CB 2.073 33.877 31.823 -0.032 0.000 1.005 75 V HN 0.563 nan 8.190 nan 0.000 0.428 76 K N 3.652 124.058 120.400 0.010 0.000 2.397 76 K HA 0.577 4.897 4.320 0.000 0.000 0.253 76 K C -0.994 175.625 176.600 0.032 0.000 0.932 76 K CA -0.440 55.861 56.287 0.022 0.000 0.795 76 K CB 2.132 34.654 32.500 0.037 0.000 1.159 76 K HN 0.776 nan 8.250 nan 0.000 0.424 77 T N 1.413 115.983 114.554 0.027 0.000 2.807 77 T HA 0.485 4.835 4.350 0.000 0.000 0.279 77 T C -0.471 174.278 174.700 0.083 0.000 0.993 77 T CA -0.602 61.525 62.100 0.045 0.000 0.970 77 T CB 1.514 70.375 68.868 -0.011 0.000 0.950 77 T HN 0.143 nan 8.240 nan 0.000 0.441 78 V N 5.919 125.911 119.914 0.129 0.000 2.531 78 V HA 0.482 4.602 4.120 0.000 0.000 0.301 78 V C -2.269 173.938 176.094 0.189 0.000 1.034 78 V CA -2.205 60.170 62.300 0.126 0.000 0.865 78 V CB 1.956 33.830 31.823 0.084 0.000 0.995 78 V HN 0.697 nan 8.190 nan 0.000 0.424 79 P HA 0.199 nan 4.420 nan 0.000 0.278 79 P C 0.633 177.930 177.300 -0.005 0.000 1.238 79 P CA -0.343 62.806 63.100 0.082 0.000 0.794 79 P CB 1.649 33.394 31.700 0.075 0.000 0.955 80 L N 2.286 123.468 121.223 -0.068 0.000 2.046 80 L HA -0.046 4.294 4.340 0.000 0.000 0.208 80 L C 0.707 177.546 176.870 -0.053 0.000 1.077 80 L CA 1.982 56.790 54.840 -0.052 0.000 0.747 80 L CB -0.509 41.514 42.059 -0.059 0.000 0.896 80 L HN 0.327 nan 8.230 nan 0.000 0.432 81 K N 0.289 120.656 120.400 -0.055 0.000 2.274 81 K HA 0.532 4.852 4.320 0.000 0.000 0.262 81 K C 0.160 176.750 176.600 -0.017 0.000 0.961 81 K CA -0.312 55.954 56.287 -0.035 0.000 0.833 81 K CB 1.301 33.782 32.500 -0.030 0.000 1.102 81 K HN 0.136 nan 8.250 nan 0.000 0.436 82 R N 0.000 120.496 120.500 -0.006 0.000 0.000 82 R HA 0.000 4.340 4.340 0.000 0.000 0.000 82 R CA 0.000 56.105 56.100 0.008 0.000 0.000 82 R CB 0.000 nan 30.300 nan 0.000 0.000 82 R HN 0.000 nan 8.270 nan 0.000 0.000