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 1v6h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEVVLITVP SEEVARTIAK ALVEERLAAC VNIVPGLTSI YRWQGEVVED DATA SEQUENCE QELLLLVKTT THAFPKLKER VKALHPYTVP EIVALPIAEG NREYLDWLRE DATA SEQUENCE NTG 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 0.227 1 M C 0.000 176.228 176.300 -0.121 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 2 E N 2.645 122.813 120.200 -0.053 0.000 2.366 2 E HA 0.600 4.949 4.350 -0.002 0.000 0.266 2 E C -0.924 175.654 176.600 -0.037 0.000 1.051 2 E CA -0.047 56.333 56.400 -0.033 0.000 0.884 2 E CB 0.727 30.440 29.700 0.022 0.000 1.006 2 E HN 0.602 nan 8.360 nan 0.000 0.417 3 E N 0.367 120.548 120.200 -0.032 0.000 2.429 3 E HA 0.486 4.835 4.350 -0.002 0.000 0.276 3 E C -1.362 175.241 176.600 0.005 0.000 0.953 3 E CA -0.953 55.422 56.400 -0.042 0.000 0.787 3 E CB 2.144 31.770 29.700 -0.122 0.000 1.307 3 E HN 0.104 nan 8.360 nan 0.000 0.458 4 V N 2.011 121.927 119.914 0.004 0.000 2.357 4 V HA 0.257 4.376 4.120 -0.002 0.000 0.284 4 V C -0.465 175.641 176.094 0.020 0.000 1.018 4 V CA -0.693 61.627 62.300 0.033 0.000 0.841 4 V CB 1.425 33.269 31.823 0.035 0.000 0.991 4 V HN 0.391 nan 8.190 nan 0.000 0.437 5 V N 6.773 126.718 119.914 0.051 0.000 2.439 5 V HA 0.459 4.578 4.120 -0.002 0.000 0.282 5 V C -0.007 176.131 176.094 0.074 0.000 1.039 5 V CA -0.460 61.886 62.300 0.077 0.000 0.913 5 V CB 1.725 33.649 31.823 0.168 0.000 0.983 5 V HN 0.608 nan 8.190 nan 0.000 0.460 6 L N 6.383 127.646 121.223 0.067 0.000 2.295 6 L HA 0.659 4.998 4.340 -0.002 0.000 0.285 6 L C -0.650 176.259 176.870 0.064 0.000 1.035 6 L CA -0.378 54.496 54.840 0.056 0.000 0.806 6 L CB 1.497 43.580 42.059 0.041 0.000 1.214 6 L HN 0.463 nan 8.230 nan 0.000 0.426 7 I N 1.853 122.457 120.570 0.057 0.000 2.607 7 I HA 0.302 4.471 4.170 -0.002 0.000 0.290 7 I C -0.191 175.959 176.117 0.054 0.000 1.129 7 I CA -0.453 60.883 61.300 0.059 0.000 1.042 7 I CB 2.639 40.680 38.000 0.068 0.000 1.242 7 I HN 0.574 nan 8.210 nan 0.000 0.421 8 T N 3.169 117.763 114.554 0.066 0.000 2.867 8 T HA 0.785 5.133 4.350 -0.002 0.000 0.282 8 T C -0.294 174.445 174.700 0.066 0.000 1.000 8 T CA -0.734 61.404 62.100 0.063 0.000 1.042 8 T CB 1.849 70.760 68.868 0.072 0.000 0.973 8 T HN 0.459 nan 8.240 nan 0.000 0.465 9 V N -0.313 119.585 119.914 -0.027 0.000 2.962 9 V HA 0.673 4.792 4.120 -0.002 0.000 0.313 9 V C -2.259 173.775 176.094 -0.100 0.000 1.099 9 V CA -2.558 59.616 62.300 -0.210 0.000 0.971 9 V CB 2.067 33.722 31.823 -0.280 0.000 1.028 9 V HN 0.594 nan 8.190 nan 0.000 0.430 10 P HA 0.018 nan 4.420 nan 0.000 0.221 10 P C 0.491 177.795 177.300 0.006 0.000 1.150 10 P CA 1.504 64.634 63.100 0.050 0.000 0.800 10 P CB 0.354 32.138 31.700 0.140 0.000 0.787 11 S N -2.360 113.310 115.700 -0.049 0.000 2.625 11 S HA 0.253 4.722 4.470 -0.002 0.000 0.271 11 S C 0.864 175.434 174.600 -0.050 0.000 1.161 11 S CA -0.771 57.409 58.200 -0.034 0.000 0.820 11 S CB 1.784 64.967 63.200 -0.028 0.000 1.137 11 S HN -0.100 nan 8.310 nan 0.000 0.470 12 E N 0.246 120.427 120.200 -0.032 0.000 2.153 12 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 12 E C 1.083 177.658 176.600 -0.041 0.000 0.988 12 E CA 1.439 57.820 56.400 -0.031 0.000 0.811 12 E CB -0.094 29.595 29.700 -0.018 0.000 0.746 12 E HN 0.672 nan 8.360 nan 0.000 0.466 13 E N -0.083 120.091 120.200 -0.043 0.000 2.051 13 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 13 E C 2.058 178.616 176.600 -0.070 0.000 0.991 13 E CA 1.137 57.509 56.400 -0.047 0.000 0.799 13 E CB -0.193 29.483 29.700 -0.040 0.000 0.748 13 E HN 0.105 nan 8.360 nan 0.000 0.449 14 V N 0.887 120.739 119.914 -0.104 0.000 2.427 14 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 14 V C 2.164 178.169 176.094 -0.150 0.000 1.051 14 V CA 1.566 63.769 62.300 -0.162 0.000 1.048 14 V CB -0.829 30.831 31.823 -0.272 0.000 0.666 14 V HN 0.324 nan 8.190 nan 0.000 0.456 15 A N 0.235 122.985 122.820 -0.117 0.000 1.865 15 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 15 A C 2.397 179.947 177.584 -0.056 0.000 1.191 15 A CA 2.039 54.026 52.037 -0.083 0.000 0.623 15 A CB -0.526 18.442 19.000 -0.054 0.000 0.826 15 A HN 0.486 nan 8.150 nan 0.000 0.444 16 R N -1.173 119.300 120.500 -0.046 0.000 2.081 16 R HA -0.087 4.251 4.340 -0.002 0.000 0.235 16 R C 2.341 178.621 176.300 -0.033 0.000 1.131 16 R CA 1.787 57.869 56.100 -0.030 0.000 0.960 16 R CB -0.742 29.544 30.300 -0.024 0.000 0.856 16 R HN 0.557 nan 8.270 nan 0.000 0.436 17 T N 1.286 115.811 114.554 -0.047 0.000 2.708 17 T HA -0.107 4.241 4.350 -0.002 0.000 0.266 17 T C 1.885 176.559 174.700 -0.044 0.000 1.037 17 T CA 1.263 63.335 62.100 -0.046 0.000 1.146 17 T CB -0.113 68.719 68.868 -0.060 0.000 0.865 17 T HN 0.156 nan 8.240 nan 0.000 0.435 18 I N 1.037 121.572 120.570 -0.057 0.000 2.353 18 I HA -0.092 4.077 4.170 -0.002 0.000 0.248 18 I C 2.886 178.989 176.117 -0.023 0.000 1.119 18 I CA 0.814 62.087 61.300 -0.044 0.000 1.417 18 I CB -0.461 37.504 38.000 -0.057 0.000 1.078 18 I HN 0.180 nan 8.210 nan 0.000 0.421 19 A N 1.296 124.104 122.820 -0.020 0.000 1.865 19 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 19 A C 2.316 179.901 177.584 0.002 0.000 1.191 19 A CA 1.832 53.868 52.037 -0.002 0.000 0.623 19 A CB -0.507 18.494 19.000 0.001 0.000 0.826 19 A HN 0.310 nan 8.150 nan 0.000 0.444 20 K N -0.323 120.075 120.400 -0.003 0.000 2.057 20 K HA -0.038 4.281 4.320 -0.002 0.000 0.207 20 K C 2.329 178.926 176.600 -0.005 0.000 1.049 20 K CA 1.128 57.414 56.287 -0.001 0.000 0.931 20 K CB -0.353 32.145 32.500 -0.004 0.000 0.714 20 K HN 0.443 nan 8.250 nan 0.000 0.440 21 A N 1.604 124.417 122.820 -0.012 0.000 1.877 21 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 21 A C 2.163 179.739 177.584 -0.014 0.000 1.186 21 A CA 1.292 53.320 52.037 -0.015 0.000 0.620 21 A CB -0.721 18.267 19.000 -0.020 0.000 0.822 21 A HN 0.152 nan 8.150 nan 0.000 0.443 22 L N -0.480 120.736 121.223 -0.012 0.000 2.046 22 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 22 L C 2.523 179.384 176.870 -0.014 0.000 1.077 22 L CA 1.191 56.024 54.840 -0.012 0.000 0.747 22 L CB -0.585 41.472 42.059 -0.003 0.000 0.896 22 L HN 0.267 nan 8.230 nan 0.000 0.432 23 V N -0.310 119.600 119.914 -0.006 0.000 2.323 23 V HA -0.216 3.903 4.120 -0.002 0.000 0.244 23 V C 2.292 178.376 176.094 -0.017 0.000 1.041 23 V CA 1.619 63.914 62.300 -0.009 0.000 1.025 23 V CB -0.484 31.349 31.823 0.016 0.000 0.656 23 V HN 0.442 nan 8.190 nan 0.000 0.451 24 E N 0.215 120.409 120.200 -0.010 0.000 2.153 24 E HA -0.221 4.128 4.350 -0.002 0.000 0.194 24 E C 1.877 178.465 176.600 -0.020 0.000 0.988 24 E CA 1.275 57.667 56.400 -0.012 0.000 0.811 24 E CB -0.117 29.578 29.700 -0.008 0.000 0.746 24 E HN 0.676 nan 8.360 nan 0.000 0.466 25 E N 0.316 120.502 120.200 -0.022 0.000 2.476 25 E HA 0.066 4.415 4.350 -0.002 0.000 0.191 25 E C -0.161 176.419 176.600 -0.034 0.000 1.064 25 E CA -0.177 56.208 56.400 -0.026 0.000 0.866 25 E CB 0.162 29.848 29.700 -0.023 0.000 0.952 25 E HN 0.102 nan 8.360 nan 0.000 0.492 26 R N -0.272 120.201 120.500 -0.044 0.000 3.770 26 R HA -0.210 4.129 4.340 -0.002 0.000 0.305 26 R C 0.555 176.821 176.300 -0.056 0.000 1.184 26 R CA 0.409 56.470 56.100 -0.065 0.000 0.823 26 R CB -2.137 28.123 30.300 -0.067 0.000 1.285 26 R HN 0.301 nan 8.270 nan 0.000 0.499 27 L N -0.618 120.581 121.223 -0.040 0.000 2.567 27 L HA 0.287 4.626 4.340 -0.002 0.000 0.225 27 L C 0.839 177.696 176.870 -0.021 0.000 1.119 27 L CA 0.612 55.437 54.840 -0.025 0.000 0.871 27 L CB 0.456 42.502 42.059 -0.021 0.000 1.036 27 L HN 0.330 nan 8.230 nan 0.000 0.459 28 A N -1.330 121.465 122.820 -0.041 0.000 2.577 28 A HA 0.687 5.006 4.320 -0.002 0.000 0.297 28 A C 0.147 177.675 177.584 -0.093 0.000 1.060 28 A CA 0.052 52.064 52.037 -0.041 0.000 0.697 28 A CB 1.018 20.022 19.000 0.005 0.000 1.281 28 A HN -0.035 nan 8.150 nan 0.000 0.402 29 A N -0.012 122.714 122.820 -0.155 0.000 2.072 29 A HA 0.436 4.755 4.320 -0.002 0.000 0.216 29 A C 0.904 178.485 177.584 -0.006 0.000 1.156 29 A CA 1.478 53.323 52.037 -0.320 0.000 0.701 29 A CB -0.824 17.672 19.000 -0.840 0.000 0.816 29 A HN 2.211 nan 8.150 nan 0.000 0.458 30 C N -3.439 115.932 119.300 0.119 0.000 3.284 30 C HA 0.679 5.138 4.460 -0.002 0.000 0.338 30 C C -1.058 174.016 174.990 0.139 0.000 1.237 30 C CA -1.060 58.084 59.018 0.210 0.000 1.276 30 C CB 0.941 28.912 27.740 0.384 0.000 1.601 30 C HN 0.132 nan 8.230 nan 0.000 0.494 31 V N 2.289 122.268 119.914 0.110 0.000 2.623 31 V HA 0.470 4.589 4.120 -0.002 0.000 0.304 31 V C -0.688 175.447 176.094 0.067 0.000 1.054 31 V CA -0.286 62.060 62.300 0.078 0.000 0.882 31 V CB 1.930 33.784 31.823 0.051 0.000 1.002 31 V HN 0.970 nan 8.190 nan 0.000 0.424 32 N N 4.425 123.161 118.700 0.060 0.000 2.430 32 N HA 0.695 5.434 4.740 -0.002 0.000 0.292 32 N C -1.005 174.523 175.510 0.030 0.000 1.051 32 N CA -0.583 52.493 53.050 0.044 0.000 0.917 32 N CB 2.029 40.541 38.487 0.040 0.000 1.164 32 N HN 0.561 nan 8.380 nan 0.000 0.484 33 I N 2.080 122.662 120.570 0.021 0.000 2.362 33 I HA 0.292 4.461 4.170 -0.002 0.000 0.289 33 I C -0.743 175.381 176.117 0.011 0.000 0.994 33 I CA -0.955 60.352 61.300 0.012 0.000 1.158 33 I CB 1.416 39.419 38.000 0.005 0.000 1.315 33 I HN 0.155 nan 8.210 nan 0.000 0.451 34 V N 8.600 128.520 119.914 0.011 0.000 2.357 34 V HA 0.399 4.517 4.120 -0.002 0.000 0.284 34 V C -1.991 174.109 176.094 0.010 0.000 1.018 34 V CA -1.401 60.905 62.300 0.011 0.000 0.841 34 V CB 1.312 33.144 31.823 0.014 0.000 0.991 34 V HN 0.588 nan 8.190 nan 0.000 0.437 35 P HA 0.399 nan 4.420 nan 0.000 0.287 35 P C 0.604 177.912 177.300 0.013 0.000 1.296 35 P CA 0.139 63.245 63.100 0.009 0.000 0.811 35 P CB 1.412 33.115 31.700 0.006 0.000 1.211 36 G N -1.360 107.449 108.800 0.015 0.000 2.160 36 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.251 36 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.251 36 G C -0.319 174.595 174.900 0.023 0.000 1.008 36 G CA -0.195 44.916 45.100 0.018 0.000 0.724 36 G HN 0.399 nan 8.290 nan 0.000 0.514 37 L N 1.026 122.266 121.223 0.027 0.000 2.349 37 L HA 0.565 4.904 4.340 -0.002 0.000 0.275 37 L C 0.858 177.755 176.870 0.044 0.000 1.115 37 L CA 0.483 55.344 54.840 0.034 0.000 0.820 37 L CB 1.543 43.623 42.059 0.036 0.000 1.135 37 L HN 0.108 nan 8.230 nan 0.000 0.445 38 T N 2.134 116.717 114.554 0.048 0.000 2.770 38 T HA 0.449 4.798 4.350 -0.002 0.000 0.283 38 T C -0.276 174.471 174.700 0.078 0.000 0.988 38 T CA -0.492 61.645 62.100 0.061 0.000 0.957 38 T CB 0.829 69.728 68.868 0.051 0.000 0.930 38 T HN 0.520 nan 8.240 nan 0.000 0.443 39 S N 3.750 119.516 115.700 0.110 0.000 2.449 39 S HA 0.562 5.031 4.470 -0.002 0.000 0.310 39 S C -0.397 174.358 174.600 0.258 0.000 1.096 39 S CA -0.800 57.490 58.200 0.149 0.000 1.095 39 S CB 0.613 63.870 63.200 0.094 0.000 1.007 39 S HN 0.489 nan 8.310 nan 0.000 0.474 40 I N 4.921 125.633 120.570 0.237 0.000 2.382 40 I HA 0.439 4.608 4.170 -0.002 0.000 0.286 40 I C -0.759 175.536 176.117 0.297 0.000 1.002 40 I CA -0.651 60.773 61.300 0.206 0.000 1.135 40 I CB 0.568 38.629 38.000 0.102 0.000 1.288 40 I HN 0.716 nan 8.210 nan 0.000 0.448 41 Y N 4.369 124.695 120.300 0.044 0.000 2.677 41 Y HA 0.681 5.230 4.550 -0.002 0.000 0.334 41 Y C -0.425 175.518 175.900 0.072 0.000 1.154 41 Y CA -1.814 56.317 58.100 0.052 0.000 1.070 41 Y CB 0.897 39.388 38.460 0.051 0.000 1.294 41 Y HN 0.500 nan 8.280 nan 0.000 0.475 42 R N 1.128 121.715 120.500 0.145 0.000 2.265 42 R HA 0.405 4.744 4.340 -0.002 0.000 0.319 42 R C -2.100 174.276 176.300 0.126 0.000 1.006 42 R CA -0.415 55.721 56.100 0.061 0.000 0.880 42 R CB 0.679 31.012 30.300 0.056 0.000 1.077 42 R HN 0.903 nan 8.270 nan 0.000 0.454 43 W N 7.949 129.180 121.300 -0.115 0.000 2.453 43 W HA 0.231 4.889 4.660 -0.002 0.000 0.310 43 W C -0.661 175.825 176.519 -0.055 0.000 1.000 43 W CA -0.153 57.147 57.345 -0.075 0.000 1.367 43 W CB 0.662 30.043 29.460 -0.132 0.000 1.269 43 W HN 0.813 nan 8.180 nan 0.000 0.418 44 Q N 2.260 121.725 119.800 -0.558 0.000 1.675 44 Q HA -0.254 4.085 4.340 -0.002 0.000 0.365 44 Q C 1.311 177.131 176.000 -0.300 0.000 0.856 44 Q CA 2.216 57.679 55.803 -0.567 0.000 0.832 44 Q CB -1.737 26.385 28.738 -1.026 0.000 3.604 44 Q HN 0.870 nan 8.270 nan 0.000 0.678 45 G N 1.068 109.700 108.800 -0.280 0.000 3.233 45 G HA2 0.182 4.141 3.960 -0.002 0.000 0.227 45 G HA3 0.182 4.141 3.960 -0.002 0.000 0.227 45 G C -0.012 174.846 174.900 -0.070 0.000 1.175 45 G CA 0.123 45.140 45.100 -0.139 0.000 0.781 45 G HN 0.085 nan 8.290 nan 0.000 0.542 46 E N 0.014 120.191 120.200 -0.039 0.000 2.207 46 E HA 0.432 4.781 4.350 -0.002 0.000 0.270 46 E C -0.923 175.692 176.600 0.025 0.000 0.927 46 E CA -0.648 55.782 56.400 0.049 0.000 0.799 46 E CB 2.630 32.450 29.700 0.201 0.000 1.172 46 E HN -0.130 nan 8.360 nan 0.000 0.404 47 V N 2.960 122.871 119.914 -0.005 0.000 2.311 47 V HA 0.223 4.342 4.120 -0.002 0.000 0.275 47 V C 0.340 176.379 176.094 -0.091 0.000 1.022 47 V CA -0.711 61.562 62.300 -0.046 0.000 0.830 47 V CB 0.933 32.744 31.823 -0.020 0.000 1.012 47 V HN 0.462 nan 8.190 nan 0.000 0.452 48 V N 2.043 121.817 119.914 -0.232 0.000 2.966 48 V HA 0.760 4.879 4.120 -0.002 0.000 0.317 48 V C -0.352 175.585 176.094 -0.262 0.000 1.070 48 V CA -0.630 61.496 62.300 -0.290 0.000 1.008 48 V CB 2.026 33.586 31.823 -0.439 0.000 1.070 48 V HN 0.859 nan 8.190 nan 0.000 0.457 49 E N 0.817 120.952 120.200 -0.108 0.000 2.256 49 E HA 0.604 4.953 4.350 -0.002 0.000 0.267 49 E C -1.786 174.876 176.600 0.104 0.000 0.892 49 E CA -0.584 55.837 56.400 0.035 0.000 0.775 49 E CB 2.169 31.885 29.700 0.027 0.000 1.207 49 E HN 0.974 nan 8.360 nan 0.000 0.420 50 D N 1.100 121.612 120.400 0.186 0.000 2.623 50 D HA 0.153 4.791 4.640 -0.002 0.000 0.241 50 D C -1.507 174.865 176.300 0.121 0.000 1.241 50 D CA -0.438 53.658 54.000 0.159 0.000 0.788 50 D CB 1.609 42.551 40.800 0.237 0.000 1.413 50 D HN 0.215 nan 8.370 nan 0.000 0.429 51 Q N 1.322 121.176 119.800 0.089 0.000 2.241 51 Q HA 0.537 4.875 4.340 -0.002 0.000 0.254 51 Q C -0.456 175.588 176.000 0.074 0.000 0.917 51 Q CA -0.166 55.678 55.803 0.069 0.000 0.919 51 Q CB 1.944 30.711 28.738 0.049 0.000 1.237 51 Q HN 0.463 nan 8.270 nan 0.000 0.434 52 E N 0.844 121.081 120.200 0.062 0.000 2.442 52 E HA 0.605 4.954 4.350 -0.002 0.000 0.271 52 E C -1.128 175.492 176.600 0.034 0.000 1.002 52 E CA -0.838 55.596 56.400 0.058 0.000 0.864 52 E CB 1.583 31.327 29.700 0.073 0.000 1.573 52 E HN 0.190 nan 8.360 nan 0.000 0.456 53 L N 1.003 122.239 121.223 0.020 0.000 2.371 53 L HA 0.487 4.826 4.340 -0.002 0.000 0.262 53 L C -1.353 175.523 176.870 0.011 0.000 1.006 53 L CA -0.673 54.172 54.840 0.010 0.000 0.818 53 L CB 1.664 43.719 42.059 -0.006 0.000 1.354 53 L HN 0.347 nan 8.230 nan 0.000 0.415 54 L N 2.043 123.274 121.223 0.014 0.000 2.329 54 L HA 0.714 5.052 4.340 -0.002 0.000 0.279 54 L C -1.408 175.472 176.870 0.017 0.000 1.014 54 L CA -0.271 54.580 54.840 0.019 0.000 0.814 54 L CB 1.453 43.526 42.059 0.023 0.000 1.257 54 L HN 0.370 nan 8.230 nan 0.000 0.424 55 L N 5.550 126.787 121.223 0.022 0.000 2.322 55 L HA 0.534 4.872 4.340 -0.002 0.000 0.281 55 L C -0.817 176.076 176.870 0.038 0.000 1.014 55 L CA -0.082 54.773 54.840 0.026 0.000 0.815 55 L CB 1.665 43.737 42.059 0.023 0.000 1.247 55 L HN 0.489 nan 8.230 nan 0.000 0.421 56 L N 4.515 125.763 121.223 0.042 0.000 2.294 56 L HA 0.564 4.903 4.340 -0.002 0.000 0.283 56 L C -0.827 176.082 176.870 0.065 0.000 1.015 56 L CA -0.727 54.143 54.840 0.050 0.000 0.831 56 L CB 1.606 43.692 42.059 0.045 0.000 1.217 56 L HN 0.222 nan 8.230 nan 0.000 0.420 57 V N 3.749 123.706 119.914 0.072 0.000 2.370 57 V HA 0.330 4.449 4.120 -0.002 0.000 0.283 57 V C -0.001 176.147 176.094 0.091 0.000 1.023 57 V CA -0.964 61.384 62.300 0.080 0.000 0.857 57 V CB 1.451 33.321 31.823 0.078 0.000 0.985 57 V HN 0.532 nan 8.190 nan 0.000 0.443 58 K N 3.348 123.814 120.400 0.110 0.000 2.284 58 K HA 0.606 4.925 4.320 -0.002 0.000 0.287 58 K C 0.004 176.638 176.600 0.057 0.000 1.081 58 K CA -0.014 56.347 56.287 0.124 0.000 0.910 58 K CB 1.511 34.152 32.500 0.234 0.000 1.088 58 K HN 0.793 nan 8.250 nan 0.000 0.478 59 T N 0.262 114.840 114.554 0.040 0.000 2.612 59 T HA 0.536 4.884 4.350 -0.002 0.000 0.296 59 T C -1.109 173.583 174.700 -0.013 0.000 1.148 59 T CA -0.307 61.800 62.100 0.011 0.000 1.077 59 T CB 1.230 70.133 68.868 0.059 0.000 1.591 59 T HN 0.669 nan 8.240 nan 0.000 0.479 60 T N -1.572 112.968 114.554 -0.023 0.000 2.865 60 T HA 0.466 4.815 4.350 -0.002 0.000 0.294 60 T C 1.374 175.992 174.700 -0.136 0.000 1.119 60 T CA 0.314 62.352 62.100 -0.103 0.000 1.007 60 T CB 0.964 69.765 68.868 -0.112 0.000 1.225 60 T HN 0.805 nan 8.240 nan 0.000 0.515 61 T N -1.101 113.261 114.554 -0.320 0.000 2.881 61 T HA -0.146 4.202 4.350 -0.002 0.000 0.270 61 T C 1.431 176.038 174.700 -0.155 0.000 1.068 61 T CA 1.223 63.164 62.100 -0.265 0.000 1.131 61 T CB -0.753 67.918 68.868 -0.328 0.000 0.871 61 T HN 0.757 nan 8.240 nan 0.000 0.479 62 H N 1.401 120.503 119.070 0.053 0.000 2.428 62 H HA 0.410 4.965 4.556 -0.002 0.000 0.296 62 H C 2.506 177.866 175.328 0.053 0.000 1.062 62 H CA 1.031 57.106 56.048 0.044 0.000 1.350 62 H CB -0.559 29.212 29.762 0.014 0.000 1.403 62 H HN 0.603 nan 8.280 nan 0.000 0.533 63 A N 0.404 123.301 122.820 0.129 0.000 2.147 63 A HA 0.009 4.327 4.320 -0.002 0.000 0.211 63 A C 1.974 179.619 177.584 0.103 0.000 1.160 63 A CA -0.179 51.912 52.037 0.090 0.000 0.781 63 A CB -0.617 18.415 19.000 0.053 0.000 0.842 63 A HN 0.202 nan 8.150 nan 0.000 0.475 64 F N 1.778 121.715 119.950 -0.022 0.000 2.091 64 F HA -0.116 4.410 4.527 -0.003 0.000 0.299 64 F C -0.684 175.111 175.800 -0.008 0.000 1.103 64 F CA 2.082 60.069 58.000 -0.021 0.000 1.228 64 F CB -1.123 37.857 39.000 -0.034 0.000 0.984 64 F HN 0.170 nan 8.300 nan 0.000 0.477 65 P HA -0.224 nan 4.420 nan 0.000 0.214 65 P C 1.483 178.704 177.300 -0.132 0.000 1.163 65 P CA 2.246 65.297 63.100 -0.082 0.000 0.883 65 P CB -0.121 31.590 31.700 0.018 0.000 0.788 66 K N -0.469 119.886 120.400 -0.075 0.000 2.155 66 K HA -0.068 4.250 4.320 -0.002 0.000 0.203 66 K C 2.035 178.572 176.600 -0.105 0.000 1.052 66 K CA 0.615 56.859 56.287 -0.071 0.000 0.948 66 K CB -0.628 31.852 32.500 -0.034 0.000 0.728 66 K HN 0.037 nan 8.250 nan 0.000 0.448 67 L N 1.027 122.171 121.223 -0.132 0.000 2.046 67 L HA -0.208 4.130 4.340 -0.002 0.000 0.208 67 L C 2.041 178.780 176.870 -0.218 0.000 1.077 67 L CA 1.578 56.333 54.840 -0.141 0.000 0.747 67 L CB -0.175 41.824 42.059 -0.101 0.000 0.896 67 L HN 0.107 nan 8.230 nan 0.000 0.432 68 K N -0.250 119.917 120.400 -0.388 0.000 2.057 68 K HA -0.264 4.054 4.320 -0.002 0.000 0.207 68 K C 2.032 178.517 176.600 -0.192 0.000 1.049 68 K CA 1.919 57.983 56.287 -0.372 0.000 0.931 68 K CB -0.159 32.037 32.500 -0.507 0.000 0.714 68 K HN 0.451 nan 8.250 nan 0.000 0.440 69 E N 0.554 120.661 120.200 -0.156 0.000 2.058 69 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 69 E C 2.088 178.648 176.600 -0.067 0.000 0.997 69 E CA 1.108 57.452 56.400 -0.092 0.000 0.801 69 E CB 0.218 29.873 29.700 -0.074 0.000 0.746 69 E HN 0.094 nan 8.360 nan 0.000 0.450 70 R N 0.160 120.620 120.500 -0.068 0.000 2.092 70 R HA -0.074 4.264 4.340 -0.002 0.000 0.231 70 R C 2.414 178.694 176.300 -0.034 0.000 1.119 70 R CA 0.749 56.822 56.100 -0.045 0.000 0.970 70 R CB -0.821 29.453 30.300 -0.043 0.000 0.864 70 R HN 0.198 nan 8.270 nan 0.000 0.440 71 V N 1.590 121.478 119.914 -0.044 0.000 2.343 71 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 71 V C 2.282 178.390 176.094 0.023 0.000 1.051 71 V CA 1.719 64.013 62.300 -0.009 0.000 1.036 71 V CB -0.369 31.442 31.823 -0.021 0.000 0.654 71 V HN 0.313 nan 8.190 nan 0.000 0.451 72 K N 0.326 120.717 120.400 -0.014 0.000 2.057 72 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 72 K C 2.199 178.812 176.600 0.022 0.000 1.049 72 K CA 1.495 57.781 56.287 -0.000 0.000 0.931 72 K CB -0.403 32.079 32.500 -0.031 0.000 0.714 72 K HN 0.477 nan 8.250 nan 0.000 0.440 73 A N 0.651 123.472 122.820 0.003 0.000 2.121 73 A HA -0.039 4.280 4.320 -0.002 0.000 0.218 73 A C 1.732 179.320 177.584 0.006 0.000 1.154 73 A CA 1.066 53.104 52.037 0.003 0.000 0.679 73 A CB -0.187 18.808 19.000 -0.009 0.000 0.795 73 A HN 0.184 nan 8.150 nan 0.000 0.458 74 L N -1.673 119.555 121.223 0.009 0.000 2.766 74 L HA 0.205 4.544 4.340 -0.002 0.000 0.242 74 L C 0.526 177.381 176.870 -0.025 0.000 1.136 74 L CA -0.302 54.529 54.840 -0.013 0.000 0.933 74 L CB 0.189 42.230 42.059 -0.031 0.000 1.241 74 L HN 0.337 nan 8.230 nan 0.000 0.522 75 H N 2.278 121.307 119.070 -0.069 0.000 2.488 75 H HA 0.247 4.801 4.556 -0.002 0.000 0.322 75 H C -1.655 173.636 175.328 -0.062 0.000 1.078 75 H CA -1.808 54.175 56.048 -0.108 0.000 1.260 75 H CB 2.168 31.851 29.762 -0.132 0.000 1.425 75 H HN -0.116 nan 8.280 nan 0.000 0.471 76 P HA -0.088 nan 4.420 nan 0.000 0.223 76 P C 0.121 177.645 177.300 0.373 0.000 1.151 76 P CA 0.681 63.890 63.100 0.182 0.000 0.787 76 P CB 0.352 32.112 31.700 0.100 0.000 0.788 77 Y N 0.057 120.550 120.300 0.321 0.000 2.397 77 Y HA 0.026 4.574 4.550 -0.002 0.000 0.335 77 Y C 2.199 178.110 175.900 0.018 0.000 1.213 77 Y CA -0.757 57.405 58.100 0.103 0.000 1.391 77 Y CB 0.556 39.005 38.460 -0.019 0.000 1.293 77 Y HN -0.186 nan 8.280 nan 0.000 0.557 78 T N 1.521 116.175 114.554 0.166 0.000 2.821 78 T HA -0.072 4.277 4.350 -0.002 0.000 0.267 78 T C 0.517 175.249 174.700 0.053 0.000 1.046 78 T CA 0.975 63.126 62.100 0.086 0.000 1.139 78 T CB -0.092 68.814 68.868 0.063 0.000 0.871 78 T HN 0.308 nan 8.240 nan 0.000 0.454 79 V N 4.276 124.222 119.914 0.053 0.000 2.315 79 V HA 0.279 4.398 4.120 -0.002 0.000 0.265 79 V C -2.302 173.786 176.094 -0.011 0.000 1.019 79 V CA -1.890 60.419 62.300 0.015 0.000 0.824 79 V CB 0.801 32.639 31.823 0.024 0.000 1.072 79 V HN 0.272 nan 8.190 nan 0.000 0.448 80 P HA 0.154 nan 4.420 nan 0.000 0.271 80 P C -0.282 176.923 177.300 -0.158 0.000 1.218 80 P CA -0.133 62.753 63.100 -0.357 0.000 0.780 80 P CB 1.361 32.572 31.700 -0.815 0.000 0.901 81 E N 2.245 122.384 120.200 -0.101 0.000 2.223 81 E HA 0.301 4.650 4.350 -0.002 0.000 0.282 81 E C -0.744 175.855 176.600 -0.002 0.000 1.046 81 E CA -0.367 56.023 56.400 -0.017 0.000 0.857 81 E CB 0.038 29.748 29.700 0.016 0.000 1.055 81 E HN 0.361 nan 8.360 nan 0.000 0.409 82 I N 6.243 126.837 120.570 0.040 0.000 2.542 82 I HA 0.181 4.350 4.170 -0.002 0.000 0.278 82 I C -0.831 175.405 176.117 0.199 0.000 1.069 82 I CA -0.918 60.446 61.300 0.106 0.000 1.100 82 I CB 1.358 39.392 38.000 0.057 0.000 1.204 82 I HN 0.266 nan 8.210 nan 0.000 0.470 83 V N 2.143 122.147 119.914 0.149 0.000 2.656 83 V HA 0.952 5.071 4.120 -0.002 0.000 0.307 83 V C -0.027 176.082 176.094 0.024 0.000 1.051 83 V CA -0.564 61.792 62.300 0.094 0.000 0.893 83 V CB 1.702 33.551 31.823 0.045 0.000 0.999 83 V HN 0.631 nan 8.190 nan 0.000 0.426 84 A N 5.713 128.460 122.820 -0.122 0.000 2.292 84 A HA 0.876 5.195 4.320 -0.002 0.000 0.319 84 A C -0.505 176.992 177.584 -0.145 0.000 1.206 84 A CA -0.713 51.197 52.037 -0.211 0.000 0.835 84 A CB 0.732 19.401 19.000 -0.552 0.000 1.164 84 A HN 1.006 nan 8.150 nan 0.000 0.505 85 L N 4.380 125.549 121.223 -0.090 0.000 2.296 85 L HA 0.456 4.795 4.340 -0.002 0.000 0.286 85 L C -2.115 174.716 176.870 -0.065 0.000 1.023 85 L CA -2.053 52.751 54.840 -0.061 0.000 0.812 85 L CB 2.027 44.069 42.059 -0.028 0.000 1.223 85 L HN 0.528 nan 8.230 nan 0.000 0.421 86 P HA 0.178 nan 4.420 nan 0.000 0.275 86 P C -0.608 176.676 177.300 -0.026 0.000 1.227 86 P CA -0.111 62.956 63.100 -0.056 0.000 0.781 86 P CB 1.270 32.937 31.700 -0.056 0.000 0.906 87 I N 2.848 123.409 120.570 -0.014 0.000 2.301 87 I HA 0.122 4.291 4.170 -0.002 0.000 0.292 87 I C 1.683 177.805 176.117 0.008 0.000 1.046 87 I CA -0.401 60.906 61.300 0.010 0.000 1.282 87 I CB 1.184 39.208 38.000 0.039 0.000 1.409 87 I HN 0.395 nan 8.210 nan 0.000 0.484 88 A N 6.343 129.167 122.820 0.006 0.000 1.898 88 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 88 A C 0.718 178.310 177.584 0.015 0.000 1.181 88 A CA 1.183 53.224 52.037 0.006 0.000 0.620 88 A CB -0.055 18.947 19.000 0.002 0.000 0.819 88 A HN 0.823 nan 8.150 nan 0.000 0.442 89 E N -3.733 116.481 120.200 0.022 0.000 2.416 89 E HA 0.573 4.922 4.350 -0.002 0.000 0.280 89 E C -0.460 176.166 176.600 0.043 0.000 1.055 89 E CA -0.649 55.769 56.400 0.031 0.000 0.825 89 E CB 0.815 30.528 29.700 0.022 0.000 1.312 89 E HN 0.515 nan 8.360 nan 0.000 0.452 90 G N 0.371 109.206 108.800 0.058 0.000 2.550 90 G HA2 0.223 4.182 3.960 -0.002 0.000 0.293 90 G HA3 0.223 4.182 3.960 -0.002 0.000 0.293 90 G C -1.556 173.394 174.900 0.084 0.000 1.402 90 G CA -0.928 44.217 45.100 0.075 0.000 0.784 90 G HN 0.662 nan 8.290 nan 0.000 0.482 91 N N -0.198 118.557 118.700 0.091 0.000 2.414 91 N HA -0.012 4.727 4.740 -0.002 0.000 0.268 91 N C 1.771 177.366 175.510 0.142 0.000 1.286 91 N CA -0.352 52.755 53.050 0.095 0.000 0.896 91 N CB 0.735 39.271 38.487 0.082 0.000 1.093 91 N HN 0.546 nan 8.380 nan 0.000 0.480 92 R N 4.097 124.655 120.500 0.097 0.000 2.113 92 R HA -0.233 4.105 4.340 -0.002 0.000 0.244 92 R C 1.199 177.563 176.300 0.107 0.000 1.142 92 R CA 2.130 58.285 56.100 0.091 0.000 0.953 92 R CB -0.363 29.973 30.300 0.060 0.000 0.860 92 R HN 0.743 nan 8.270 nan 0.000 0.438 93 E N -1.309 118.955 120.200 0.107 0.000 2.110 93 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 93 E C 1.785 178.481 176.600 0.160 0.000 0.988 93 E CA 1.484 57.950 56.400 0.109 0.000 0.804 93 E CB -0.336 29.412 29.700 0.081 0.000 0.745 93 E HN 0.435 nan 8.360 nan 0.000 0.458 94 Y N 1.276 121.625 120.300 0.082 0.000 2.163 94 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 94 Y C 1.935 177.981 175.900 0.243 0.000 1.136 94 Y CA 1.352 59.534 58.100 0.136 0.000 1.147 94 Y CB -0.166 38.334 38.460 0.066 0.000 0.987 94 Y HN -0.062 nan 8.280 nan 0.000 0.509 95 L N -0.160 121.160 121.223 0.161 0.000 2.131 95 L HA -0.222 4.116 4.340 -0.002 0.000 0.210 95 L C 1.974 178.850 176.870 0.012 0.000 1.092 95 L CA 1.364 56.243 54.840 0.065 0.000 0.759 95 L CB -0.608 41.520 42.059 0.115 0.000 0.903 95 L HN 0.230 nan 8.230 nan 0.000 0.435 96 D N -0.639 119.794 120.400 0.055 0.000 2.097 96 D HA -0.233 4.406 4.640 -0.002 0.000 0.195 96 D C 1.715 178.036 176.300 0.035 0.000 0.989 96 D CA 1.136 55.163 54.000 0.044 0.000 0.827 96 D CB -0.252 40.589 40.800 0.067 0.000 0.966 96 D HN 0.435 nan 8.370 nan 0.000 0.456 97 W N 1.897 123.111 121.300 -0.143 0.000 2.363 97 W HA -0.135 4.524 4.660 -0.000 0.000 0.296 97 W C 1.909 178.303 176.519 -0.208 0.000 1.212 97 W CA 0.850 58.097 57.345 -0.163 0.000 1.260 97 W CB -0.297 29.052 29.460 -0.185 0.000 1.131 97 W HN -0.082 nan 8.180 nan 0.000 0.530 98 L N 1.708 122.744 121.223 -0.312 0.000 1.994 98 L HA -0.167 4.171 4.340 -0.002 0.000 0.208 98 L C 2.265 178.913 176.870 -0.369 0.000 1.071 98 L CA 2.192 56.724 54.840 -0.513 0.000 0.745 98 L CB -1.205 40.676 42.059 -0.295 0.000 0.892 98 L HN 0.113 nan 8.230 nan 0.000 0.431 99 R N -0.331 120.050 120.500 -0.199 0.000 2.096 99 R HA -0.133 4.205 4.340 -0.002 0.000 0.235 99 R C 1.924 178.135 176.300 -0.149 0.000 1.127 99 R CA 1.152 57.179 56.100 -0.122 0.000 0.968 99 R CB -0.155 30.118 30.300 -0.045 0.000 0.861 99 R HN 0.425 nan 8.270 nan 0.000 0.440 100 E N 0.344 120.435 120.200 -0.182 0.000 2.338 100 E HA -0.068 4.281 4.350 -0.002 0.000 0.197 100 E C 0.738 177.197 176.600 -0.235 0.000 1.007 100 E CA 0.739 57.039 56.400 -0.166 0.000 0.849 100 E CB -0.049 29.580 29.700 -0.119 0.000 0.774 100 E HN 0.330 nan 8.360 nan 0.000 0.506 101 N N 0.779 119.245 118.700 -0.390 0.000 2.238 101 N HA 0.018 4.757 4.740 -0.002 0.000 0.222 101 N C -0.250 175.083 175.510 -0.296 0.000 1.133 101 N CA 0.194 53.001 53.050 -0.404 0.000 0.854 101 N CB 1.134 39.195 38.487 -0.710 0.000 1.041 101 N HN 0.079 nan 8.380 nan 0.000 0.510 102 T N -2.627 111.798 114.554 -0.215 0.000 2.912 102 T HA 0.787 5.136 4.350 -0.002 0.000 0.299 102 T C 0.081 174.739 174.700 -0.070 0.000 1.052 102 T CA -0.837 61.184 62.100 -0.132 0.000 0.996 102 T CB 2.669 71.467 68.868 -0.117 0.000 1.070 102 T HN 0.001 nan 8.240 nan 0.000 0.465 103 G N 0.000 108.777 108.800 -0.039 0.000 5.446 103 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 103 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 103 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925