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 2xew_1_L DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.225 176.300 -0.126 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.000 1 M CB 0.000 32.545 32.600 -0.091 0.000 0.000 2 Q N 2.273 121.970 119.800 -0.171 0.000 2.256 2 Q HA 0.854 5.194 4.340 -0.000 0.000 0.257 2 Q C -1.437 174.316 176.000 -0.411 0.000 0.936 2 Q CA -0.828 54.814 55.803 -0.269 0.000 0.903 2 Q CB 1.746 30.320 28.738 -0.273 0.000 1.263 2 Q HN 0.697 nan 8.270 nan 0.000 0.440 3 I N -0.763 119.531 120.570 -0.461 0.000 3.042 3 I HA 0.629 4.799 4.170 -0.000 0.000 0.310 3 I C -1.432 174.316 176.117 -0.615 0.000 1.117 3 I CA -1.270 59.707 61.300 -0.538 0.000 1.003 3 I CB 1.895 39.724 38.000 -0.284 0.000 1.228 3 I HN 0.473 nan 8.210 nan 0.000 0.443 4 F N 2.333 122.258 119.950 -0.042 0.000 2.492 4 F HA 0.726 5.253 4.527 -0.000 0.000 0.327 4 F C -0.258 175.525 175.800 -0.029 0.000 1.079 4 F CA -1.145 56.839 58.000 -0.027 0.000 0.967 4 F CB 2.139 41.129 39.000 -0.018 0.000 1.169 4 F HN 0.099 nan 8.300 nan 0.000 0.472 5 V N 2.742 122.763 119.914 0.177 0.000 2.483 5 V HA 0.398 4.518 4.120 -0.000 0.000 0.297 5 V C -0.581 175.585 176.094 0.119 0.000 1.027 5 V CA -1.088 61.278 62.300 0.109 0.000 0.855 5 V CB 1.671 33.533 31.823 0.065 0.000 0.995 5 V HN 0.675 nan 8.190 nan 0.000 0.424 6 K N 2.441 122.919 120.400 0.129 0.000 2.270 6 K HA 0.612 4.932 4.320 -0.000 0.000 0.255 6 K C 0.130 176.841 176.600 0.184 0.000 0.936 6 K CA -0.658 55.714 56.287 0.141 0.000 0.809 6 K CB 2.369 34.953 32.500 0.140 0.000 1.131 6 K HN 0.809 nan 8.250 nan 0.000 0.427 7 T N -0.933 113.686 114.554 0.108 0.000 2.813 7 T HA 0.157 4.507 4.350 -0.000 0.000 0.297 7 T C 1.353 176.081 174.700 0.047 0.000 1.036 7 T CA -0.586 61.555 62.100 0.068 0.000 1.044 7 T CB 0.364 69.252 68.868 0.034 0.000 0.993 7 T HN 0.491 nan 8.240 nan 0.000 0.535 8 L N 0.697 121.899 121.223 -0.036 0.000 2.633 8 L HA 0.006 4.346 4.340 -0.000 0.000 0.235 8 L C 2.512 179.359 176.870 -0.038 0.000 1.163 8 L CA 0.667 55.448 54.840 -0.100 0.000 0.859 8 L CB -0.739 41.231 42.059 -0.150 0.000 0.973 8 L HN 0.845 nan 8.230 nan 0.000 0.451 9 T N -1.065 113.484 114.554 -0.009 0.000 3.060 9 T HA 0.196 4.546 4.350 -0.000 0.000 0.249 9 T C 1.437 176.141 174.700 0.007 0.000 1.079 9 T CA 0.873 62.971 62.100 -0.004 0.000 1.013 9 T CB 0.321 69.188 68.868 -0.002 0.000 0.975 9 T HN 0.633 nan 8.240 nan 0.000 0.518 10 G N 1.611 110.425 108.800 0.023 0.000 2.258 10 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.233 10 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.233 10 G C 0.144 175.055 174.900 0.018 0.000 1.006 10 G CA -0.247 44.867 45.100 0.023 0.000 0.620 10 G HN 0.488 nan 8.290 nan 0.000 0.511 11 K N 1.731 122.142 120.400 0.019 0.000 2.511 11 K HA 0.404 4.723 4.320 -0.000 0.000 0.280 11 K C -0.074 176.545 176.600 0.031 0.000 1.008 11 K CA 1.026 57.324 56.287 0.019 0.000 1.050 11 K CB 0.420 32.931 32.500 0.019 0.000 0.889 11 K HN 0.186 nan 8.250 nan 0.000 0.484 12 T N 3.639 118.208 114.554 0.026 0.000 2.807 12 T HA 0.481 4.831 4.350 -0.000 0.000 0.279 12 T C -0.127 174.613 174.700 0.068 0.000 0.993 12 T CA -0.689 61.437 62.100 0.043 0.000 0.970 12 T CB 0.666 69.532 68.868 -0.003 0.000 0.950 12 T HN 0.321 nan 8.240 nan 0.000 0.441 13 I N 2.644 123.271 120.570 0.096 0.000 2.378 13 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 13 I C 0.193 176.393 176.117 0.138 0.000 0.992 13 I CA -0.713 60.641 61.300 0.090 0.000 1.154 13 I CB 1.776 39.813 38.000 0.062 0.000 1.315 13 I HN 0.480 nan 8.210 nan 0.000 0.448 14 T N 7.297 121.931 114.554 0.134 0.000 2.767 14 T HA 0.662 5.012 4.350 -0.000 0.000 0.284 14 T C -0.204 174.510 174.700 0.024 0.000 0.973 14 T CA -0.437 61.742 62.100 0.133 0.000 0.996 14 T CB 0.908 69.885 68.868 0.181 0.000 0.927 14 T HN 0.283 nan 8.240 nan 0.000 0.456 15 L N 2.220 123.415 121.223 -0.047 0.000 2.370 15 L HA 0.555 4.895 4.340 -0.000 0.000 0.266 15 L C 0.175 176.990 176.870 -0.091 0.000 1.002 15 L CA -0.984 53.822 54.840 -0.056 0.000 0.818 15 L CB 2.255 44.282 42.059 -0.053 0.000 1.325 15 L HN 0.573 nan 8.230 nan 0.000 0.418 16 E N 2.322 122.484 120.200 -0.064 0.000 2.115 16 E HA 0.517 4.867 4.350 -0.000 0.000 0.282 16 E C -1.101 175.461 176.600 -0.063 0.000 0.987 16 E CA -0.529 55.830 56.400 -0.068 0.000 0.797 16 E CB 1.429 31.102 29.700 -0.046 0.000 1.086 16 E HN 0.457 nan 8.360 nan 0.000 0.397 17 V N 0.712 120.580 119.914 -0.077 0.000 3.119 17 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 17 V C -0.842 175.215 176.094 -0.060 0.000 1.259 17 V CA -0.862 61.399 62.300 -0.066 0.000 1.067 17 V CB 1.958 33.735 31.823 -0.077 0.000 1.123 17 V HN 0.679 nan 8.190 nan 0.000 0.463 18 E N 0.157 120.326 120.200 -0.050 0.000 2.317 18 E HA 0.457 4.807 4.350 -0.000 0.000 0.270 18 E C -2.464 174.111 176.600 -0.042 0.000 0.885 18 E CA -1.850 54.524 56.400 -0.044 0.000 0.760 18 E CB 2.571 32.252 29.700 -0.032 0.000 1.227 18 E HN 0.448 nan 8.360 nan 0.000 0.434 19 P HA -0.221 nan 4.420 nan 0.000 0.217 19 P C 1.086 178.371 177.300 -0.024 0.000 1.148 19 P CA 1.417 64.495 63.100 -0.036 0.000 0.828 19 P CB 0.146 31.826 31.700 -0.032 0.000 0.783 20 S N -2.757 112.930 115.700 -0.022 0.000 2.562 20 S HA -0.000 4.470 4.470 -0.000 0.000 0.221 20 S C 0.637 175.230 174.600 -0.011 0.000 0.975 20 S CA -0.047 58.144 58.200 -0.016 0.000 0.918 20 S CB -0.860 62.330 63.200 -0.016 0.000 0.772 20 S HN 0.035 nan 8.310 nan 0.000 0.531 21 D N 3.914 124.306 120.400 -0.014 0.000 2.458 21 D HA 0.186 4.826 4.640 -0.000 0.000 0.243 21 D C 0.827 177.129 176.300 0.004 0.000 1.146 21 D CA 0.549 54.543 54.000 -0.010 0.000 0.877 21 D CB 1.172 41.961 40.800 -0.019 0.000 1.176 21 D HN 0.503 nan 8.370 nan 0.000 0.461 22 T N -0.657 113.904 114.554 0.011 0.000 2.788 22 T HA 0.140 4.490 4.350 -0.000 0.000 0.287 22 T C 1.801 176.521 174.700 0.033 0.000 1.007 22 T CA -0.868 61.250 62.100 0.030 0.000 1.005 22 T CB 0.755 69.639 68.868 0.027 0.000 1.012 22 T HN 0.118 nan 8.240 nan 0.000 0.530 23 I N 0.301 120.906 120.570 0.059 0.000 2.286 23 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 23 I C 2.565 178.694 176.117 0.020 0.000 1.115 23 I CA 1.442 62.766 61.300 0.039 0.000 1.392 23 I CB -1.532 36.502 38.000 0.058 0.000 1.065 23 I HN 0.807 nan 8.210 nan 0.000 0.418 24 E N 1.776 121.991 120.200 0.025 0.000 2.051 24 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 24 E C 1.882 178.487 176.600 0.008 0.000 0.991 24 E CA 1.491 57.900 56.400 0.016 0.000 0.799 24 E CB -0.188 29.523 29.700 0.017 0.000 0.748 24 E HN 0.348 nan 8.360 nan 0.000 0.449 25 N N -0.092 118.612 118.700 0.006 0.000 2.094 25 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 25 N C 1.846 177.353 175.510 -0.005 0.000 1.023 25 N CA 1.648 54.698 53.050 -0.000 0.000 0.857 25 N CB -0.539 37.946 38.487 -0.003 0.000 1.013 25 N HN 0.120 nan 8.380 nan 0.000 0.426 26 V N 1.343 121.253 119.914 -0.007 0.000 2.343 26 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 26 V C 2.143 178.234 176.094 -0.006 0.000 1.051 26 V CA 1.489 63.781 62.300 -0.014 0.000 1.036 26 V CB -0.388 31.421 31.823 -0.023 0.000 0.654 26 V HN 0.321 nan 8.190 nan 0.000 0.451 27 K N 0.290 120.689 120.400 -0.001 0.000 2.148 27 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 27 K C 2.297 178.900 176.600 0.004 0.000 1.050 27 K CA 1.330 57.619 56.287 0.003 0.000 0.942 27 K CB -0.359 32.145 32.500 0.006 0.000 0.724 27 K HN 0.482 nan 8.250 nan 0.000 0.446 28 A N 1.890 124.712 122.820 0.002 0.000 1.898 28 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 28 A C 1.870 179.454 177.584 0.000 0.000 1.181 28 A CA 1.423 53.461 52.037 0.002 0.000 0.620 28 A CB -0.230 18.771 19.000 0.001 0.000 0.819 28 A HN 0.172 nan 8.150 nan 0.000 0.442 29 K N -0.400 119.998 120.400 -0.002 0.000 2.057 29 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 29 K C 1.754 178.354 176.600 0.001 0.000 1.049 29 K CA 1.517 57.802 56.287 -0.003 0.000 0.931 29 K CB -0.359 32.135 32.500 -0.010 0.000 0.714 29 K HN 0.529 nan 8.250 nan 0.000 0.440 30 I N 1.126 121.698 120.570 0.003 0.000 2.226 30 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 30 I C 2.804 178.926 176.117 0.009 0.000 1.100 30 I CA 1.214 62.519 61.300 0.009 0.000 1.374 30 I CB -0.234 37.773 38.000 0.012 0.000 1.057 30 I HN 0.290 nan 8.210 nan 0.000 0.413 31 Q N 0.910 120.714 119.800 0.007 0.000 2.050 31 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 31 Q C 1.714 177.717 176.000 0.006 0.000 0.980 31 Q CA 1.901 57.708 55.803 0.007 0.000 0.840 31 Q CB 0.036 28.777 28.738 0.005 0.000 0.898 31 Q HN 0.436 nan 8.270 nan 0.000 0.424 32 D N 0.241 120.644 120.400 0.004 0.000 2.158 32 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 32 D C 1.530 177.834 176.300 0.005 0.000 0.995 32 D CA 1.297 55.299 54.000 0.004 0.000 0.846 32 D CB 0.044 40.845 40.800 0.002 0.000 0.941 32 D HN 0.302 nan 8.370 nan 0.000 0.456 33 K N -0.257 120.147 120.400 0.007 0.000 2.284 33 K HA 0.040 4.360 4.320 -0.000 0.000 0.198 33 K C 1.182 177.789 176.600 0.011 0.000 1.048 33 K CA 0.548 56.841 56.287 0.010 0.000 0.987 33 K CB 0.622 33.130 32.500 0.013 0.000 0.800 33 K HN 0.005 nan 8.250 nan 0.000 0.486 34 E N -0.966 119.241 120.200 0.011 0.000 2.606 34 E HA 0.102 4.452 4.350 -0.000 0.000 0.224 34 E C 0.854 177.460 176.600 0.010 0.000 0.930 34 E CA 0.466 56.873 56.400 0.012 0.000 1.125 34 E CB 1.431 31.140 29.700 0.015 0.000 1.123 34 E HN 0.353 nan 8.360 nan 0.000 0.522 35 G N 2.216 111.021 108.800 0.008 0.000 2.162 35 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 35 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 35 G C 0.365 175.270 174.900 0.007 0.000 0.976 35 G CA 0.361 45.465 45.100 0.007 0.000 0.655 35 G HN 0.274 nan 8.290 nan 0.000 0.533 36 I N 2.429 123.004 120.570 0.008 0.000 2.379 36 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 36 I C -1.824 174.298 176.117 0.008 0.000 1.063 36 I CA -2.146 59.159 61.300 0.009 0.000 1.351 36 I CB 0.962 38.968 38.000 0.011 0.000 1.410 36 I HN -0.122 nan 8.210 nan 0.000 0.505 37 P HA 0.087 nan 4.420 nan 0.000 0.268 37 P C -2.058 175.247 177.300 0.007 0.000 1.205 37 P CA -1.178 61.926 63.100 0.007 0.000 0.771 37 P CB 0.087 31.791 31.700 0.006 0.000 0.858 38 P HA -0.239 nan 4.420 nan 0.000 0.217 38 P C 1.113 178.418 177.300 0.009 0.000 1.151 38 P CA 1.640 64.745 63.100 0.008 0.000 0.849 38 P CB -0.290 31.415 31.700 0.008 0.000 0.787 39 D N -0.542 119.863 120.400 0.008 0.000 2.310 39 D HA -0.188 4.452 4.640 -0.000 0.000 0.212 39 D C 1.363 177.667 176.300 0.008 0.000 0.965 39 D CA 0.991 54.996 54.000 0.008 0.000 0.879 39 D CB -0.554 40.250 40.800 0.007 0.000 0.921 39 D HN 0.299 nan 8.370 nan 0.000 0.510 40 Q N -0.310 119.495 119.800 0.008 0.000 2.360 40 Q HA 0.106 4.446 4.340 -0.000 0.000 0.202 40 Q C 0.171 176.177 176.000 0.009 0.000 0.915 40 Q CA 0.083 55.891 55.803 0.007 0.000 0.943 40 Q CB 0.537 29.279 28.738 0.007 0.000 1.064 40 Q HN 0.405 nan 8.270 nan 0.000 0.511 41 Q N 1.132 120.938 119.800 0.010 0.000 2.290 41 Q HA 0.362 4.702 4.340 -0.000 0.000 0.259 41 Q C -0.720 175.287 176.000 0.012 0.000 0.941 41 Q CA -0.346 55.464 55.803 0.012 0.000 0.912 41 Q CB 1.735 30.481 28.738 0.012 0.000 1.244 41 Q HN 0.012 nan 8.270 nan 0.000 0.441 42 R N 3.710 124.218 120.500 0.013 0.000 2.343 42 R HA 0.464 4.804 4.340 -0.000 0.000 0.320 42 R C -1.380 174.931 176.300 0.019 0.000 0.956 42 R CA -0.394 55.714 56.100 0.013 0.000 0.836 42 R CB 0.688 30.995 30.300 0.011 0.000 1.151 42 R HN 0.588 nan 8.270 nan 0.000 0.450 43 L N 5.941 127.169 121.223 0.009 0.000 2.309 43 L HA 0.551 4.891 4.340 -0.000 0.000 0.282 43 L C -0.387 176.486 176.870 0.005 0.000 1.036 43 L CA -0.876 53.971 54.840 0.012 0.000 0.806 43 L CB 1.789 43.839 42.059 -0.014 0.000 1.220 43 L HN 0.618 nan 8.230 nan 0.000 0.429 44 I N 2.807 123.409 120.570 0.054 0.000 2.499 44 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 44 I C -1.299 174.896 176.117 0.130 0.000 1.048 44 I CA -0.372 60.968 61.300 0.066 0.000 1.062 44 I CB 2.340 40.402 38.000 0.103 0.000 1.238 44 I HN 0.331 nan 8.210 nan 0.000 0.426 45 F N 5.976 125.863 119.950 -0.105 0.000 2.547 45 F HA 0.679 5.206 4.527 -0.000 0.000 0.316 45 F C 0.634 176.405 175.800 -0.047 0.000 1.121 45 F CA -0.590 57.355 58.000 -0.091 0.000 0.911 45 F CB 1.881 40.805 39.000 -0.126 0.000 1.179 45 F HN 0.647 nan 8.300 nan 0.000 0.443 46 A N 3.852 126.198 122.820 -0.790 0.000 2.745 46 A HA 0.117 4.437 4.320 -0.000 0.000 0.296 46 A C 1.664 179.121 177.584 -0.212 0.000 1.500 46 A CA 1.569 53.273 52.037 -0.555 0.000 0.766 46 A CB -2.187 16.435 19.000 -0.629 0.000 1.030 46 A HN 2.709 nan 8.150 nan 0.000 0.489 47 G N -1.918 106.815 108.800 -0.112 0.000 2.189 47 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 47 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 47 G C 0.173 175.061 174.900 -0.019 0.000 0.975 47 G CA 1.216 46.293 45.100 -0.038 0.000 0.644 47 G HN 1.138 nan 8.290 nan 0.000 0.537 48 K N 0.983 121.367 120.400 -0.025 0.000 2.211 48 K HA 0.369 4.689 4.320 -0.000 0.000 0.275 48 K C 0.511 177.098 176.600 -0.023 0.000 1.024 48 K CA -0.451 55.837 56.287 0.000 0.000 0.887 48 K CB 0.825 33.350 32.500 0.041 0.000 1.084 48 K HN 0.390 nan 8.250 nan 0.000 0.463 49 Q N 2.998 122.795 119.800 -0.006 0.000 2.255 49 Q HA 0.058 4.398 4.340 -0.000 0.000 0.280 49 Q C -0.400 175.565 176.000 -0.058 0.000 1.068 49 Q CA 0.196 55.989 55.803 -0.017 0.000 0.911 49 Q CB 0.357 29.101 28.738 0.010 0.000 1.157 49 Q HN 0.302 nan 8.270 nan 0.000 0.380 50 L N 3.070 124.210 121.223 -0.138 0.000 2.290 50 L HA 0.231 4.571 4.340 -0.000 0.000 0.284 50 L C 0.337 177.197 176.870 -0.017 0.000 1.078 50 L CA -0.225 54.454 54.840 -0.268 0.000 0.815 50 L CB 0.510 42.328 42.059 -0.400 0.000 1.162 50 L HN 0.526 nan 8.230 nan 0.000 0.435 51 E N 1.899 122.193 120.200 0.156 0.000 2.283 51 E HA 0.027 4.377 4.350 -0.000 0.000 0.278 51 E C -0.059 176.620 176.600 0.132 0.000 1.027 51 E CA -0.665 55.823 56.400 0.147 0.000 0.843 51 E CB 1.406 31.207 29.700 0.169 0.000 1.062 51 E HN 0.496 nan 8.360 nan 0.000 0.401 52 D N 2.780 123.225 120.400 0.077 0.000 2.149 52 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 52 D C 1.773 178.111 176.300 0.063 0.000 1.001 52 D CA 1.449 55.484 54.000 0.058 0.000 0.849 52 D CB -0.211 40.612 40.800 0.037 0.000 0.939 52 D HN 0.702 nan 8.370 nan 0.000 0.449 53 G N 0.037 108.875 108.800 0.062 0.000 2.650 53 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 53 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 53 G C 0.857 175.783 174.900 0.044 0.000 1.136 53 G CA -0.084 45.042 45.100 0.043 0.000 0.789 53 G HN 0.090 nan 8.290 nan 0.000 0.536 54 R N 0.424 120.972 120.500 0.081 0.000 2.543 54 R HA 0.417 4.757 4.340 -0.000 0.000 0.268 54 R C 0.334 176.683 176.300 0.082 0.000 1.067 54 R CA -0.096 56.035 56.100 0.051 0.000 1.142 54 R CB 0.425 30.737 30.300 0.020 0.000 1.110 54 R HN 0.208 nan 8.270 nan 0.000 0.549 55 T N -2.353 112.217 114.554 0.026 0.000 2.912 55 T HA 0.303 4.653 4.350 -0.000 0.000 0.280 55 T C 1.764 176.523 174.700 0.099 0.000 0.989 55 T CA -0.902 61.224 62.100 0.043 0.000 0.995 55 T CB 0.792 69.660 68.868 -0.001 0.000 1.077 55 T HN 0.420 nan 8.240 nan 0.000 0.531 56 L N 1.061 122.324 121.223 0.066 0.000 2.012 56 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 56 L C 3.217 180.110 176.870 0.038 0.000 1.073 56 L CA 1.907 56.779 54.840 0.053 0.000 0.748 56 L CB -0.901 41.140 42.059 -0.030 0.000 0.891 56 L HN 0.972 nan 8.230 nan 0.000 0.431 57 S N -0.927 114.773 115.700 -0.000 0.000 2.399 57 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 57 S C 1.558 176.142 174.600 -0.026 0.000 1.022 57 S CA 1.389 59.581 58.200 -0.013 0.000 0.983 57 S CB -0.473 62.714 63.200 -0.022 0.000 0.803 57 S HN 0.376 nan 8.310 nan 0.000 0.480 58 D N 0.684 121.043 120.400 -0.068 0.000 2.221 58 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 58 D C 0.844 176.986 176.300 -0.264 0.000 0.982 58 D CA 1.156 55.040 54.000 -0.193 0.000 0.857 58 D CB -0.322 40.295 40.800 -0.305 0.000 0.934 58 D HN 0.673 nan 8.370 nan 0.000 0.475 59 Y N 0.036 120.344 120.300 0.013 0.000 2.485 59 Y HA 0.142 4.692 4.550 -0.000 0.000 0.260 59 Y C 0.555 176.498 175.900 0.071 0.000 1.173 59 Y CA -0.453 57.681 58.100 0.058 0.000 1.252 59 Y CB 0.127 38.630 38.460 0.071 0.000 1.123 59 Y HN -0.184 nan 8.280 nan 0.000 0.524 60 N N 0.815 119.588 118.700 0.122 0.000 2.725 60 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 60 N C -0.571 174.960 175.510 0.035 0.000 1.103 60 N CA 0.802 53.905 53.050 0.089 0.000 0.707 60 N CB -1.383 37.184 38.487 0.132 0.000 1.043 60 N HN 0.388 nan 8.380 nan 0.000 0.553 61 I N 1.384 121.905 120.570 -0.081 0.000 2.452 61 I HA -0.005 4.165 4.170 -0.000 0.000 0.287 61 I C 1.067 177.067 176.117 -0.194 0.000 1.079 61 I CA 0.395 61.487 61.300 -0.346 0.000 1.387 61 I CB 0.598 38.320 38.000 -0.462 0.000 1.404 61 I HN 0.027 nan 8.210 nan 0.000 0.522 62 Q N 5.361 125.058 119.800 -0.173 0.000 2.962 62 Q HA 0.381 4.721 4.340 -0.000 0.000 0.282 62 Q C -0.587 175.341 176.000 -0.121 0.000 1.058 62 Q CA -1.223 54.518 55.803 -0.104 0.000 0.854 62 Q CB 1.301 30.013 28.738 -0.044 0.000 1.441 62 Q HN 0.481 nan 8.270 nan 0.000 0.497 63 K N 0.714 121.059 120.400 -0.092 0.000 2.484 63 K HA -0.049 4.271 4.320 -0.000 0.000 0.280 63 K C -0.509 176.028 176.600 -0.105 0.000 1.013 63 K CA 0.309 56.530 56.287 -0.110 0.000 1.029 63 K CB 0.498 32.952 32.500 -0.077 0.000 0.902 63 K HN 0.569 nan 8.250 nan 0.000 0.481 64 E N 0.091 120.174 120.200 -0.196 0.000 4.028 64 E HA -0.156 4.194 4.350 -0.000 0.000 0.343 64 E C -0.950 175.650 176.600 -0.001 0.000 0.700 64 E CA 1.311 57.626 56.400 -0.141 0.000 1.288 64 E CB -1.597 28.129 29.700 0.044 0.000 1.677 64 E HN 0.722 nan 8.360 nan 0.000 0.424 65 S N 0.101 115.753 115.700 -0.080 0.000 2.573 65 S HA 0.338 4.808 4.470 -0.000 0.000 0.277 65 S C 0.307 174.946 174.600 0.066 0.000 1.346 65 S CA 0.365 58.554 58.200 -0.018 0.000 1.034 65 S CB 1.070 64.108 63.200 -0.270 0.000 0.879 65 S HN 0.175 nan 8.310 nan 0.000 0.528 66 T N 3.549 118.208 114.554 0.176 0.000 2.788 66 T HA 0.432 4.782 4.350 -0.000 0.000 0.296 66 T C -0.189 174.569 174.700 0.097 0.000 1.009 66 T CA -0.475 61.721 62.100 0.159 0.000 0.949 66 T CB 0.136 69.071 68.868 0.111 0.000 0.946 66 T HN 0.327 nan 8.240 nan 0.000 0.453 67 L N 3.245 124.494 121.223 0.042 0.000 2.357 67 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 67 L C 0.330 177.203 176.870 0.004 0.000 1.080 67 L CA -1.135 53.736 54.840 0.051 0.000 0.803 67 L CB 0.698 42.764 42.059 0.012 0.000 1.174 67 L HN 0.508 nan 8.230 nan 0.000 0.443 68 H N 2.422 121.549 119.070 0.095 0.000 2.489 68 H HA 0.381 4.937 4.556 0.000 0.000 0.322 68 H C -0.724 174.624 175.328 0.034 0.000 1.091 68 H CA -0.567 55.513 56.048 0.055 0.000 1.291 68 H CB 2.064 31.849 29.762 0.037 0.000 1.436 68 H HN 0.223 nan 8.280 nan 0.000 0.480 69 L N 5.122 126.452 121.223 0.177 0.000 2.307 69 L HA 0.452 4.792 4.340 -0.000 0.000 0.284 69 L C -0.712 176.191 176.870 0.055 0.000 1.023 69 L CA -0.677 54.217 54.840 0.090 0.000 0.810 69 L CB 0.979 43.079 42.059 0.069 0.000 1.231 69 L HN 0.387 nan 8.230 nan 0.000 0.423 70 V N 2.669 122.602 119.914 0.032 0.000 3.007 70 V HA 0.593 4.713 4.120 -0.000 0.000 0.311 70 V C -0.615 175.483 176.094 0.007 0.000 1.120 70 V CA -1.106 61.198 62.300 0.008 0.000 0.980 70 V CB 1.801 33.619 31.823 -0.008 0.000 1.033 70 V HN 0.620 nan 8.190 nan 0.000 0.429 71 L N 2.788 124.011 121.223 0.001 0.000 2.453 71 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 71 L C 0.573 177.444 176.870 0.002 0.000 1.182 71 L CA 0.520 55.361 54.840 0.002 0.000 0.858 71 L CB 0.276 42.335 42.059 -0.000 0.000 1.120 71 L HN 0.880 nan 8.230 nan 0.000 0.474 72 R N 2.822 123.324 120.500 0.004 0.000 2.229 72 R HA 0.497 4.837 4.340 -0.000 0.000 0.332 72 R C -0.912 175.389 176.300 0.003 0.000 0.989 72 R CA -0.734 55.368 56.100 0.004 0.000 0.842 72 R CB 0.588 30.892 30.300 0.006 0.000 1.119 72 R HN 0.346 nan 8.270 nan 0.000 0.456 73 L N 3.497 124.721 121.223 0.002 0.000 2.399 73 L HA 0.451 4.791 4.340 -0.000 0.000 0.265 73 L C 0.981 177.853 176.870 0.002 0.000 1.089 73 L CA -0.247 54.593 54.840 0.001 0.000 0.802 73 L CB 0.855 42.914 42.059 -0.000 0.000 1.180 73 L HN 0.609 nan 8.230 nan 0.000 0.454 74 R N 0.000 120.501 120.500 0.002 0.000 0.000 74 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 74 R CA 0.000 56.102 56.100 0.003 0.000 0.000 74 R CB 0.000 30.302 30.300 0.002 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000