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_A 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 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 E N 2.465 122.664 120.200 -0.002 0.000 2.343 2 E HA 0.569 4.917 4.350 -0.005 0.000 0.269 2 E C -1.011 175.597 176.600 0.013 0.000 1.047 2 E CA -0.029 56.382 56.400 0.019 0.000 0.874 2 E CB 0.900 30.636 29.700 0.060 0.000 1.033 2 E HN 0.462 nan 8.360 nan 0.000 0.409 3 E N 0.147 120.361 120.200 0.022 0.000 2.429 3 E HA 0.507 4.854 4.350 -0.005 0.000 0.276 3 E C -1.344 175.286 176.600 0.049 0.000 0.953 3 E CA -0.961 55.444 56.400 0.007 0.000 0.787 3 E CB 2.246 31.913 29.700 -0.055 0.000 1.307 3 E HN 0.099 nan 8.360 nan 0.000 0.458 4 V N 2.085 122.022 119.914 0.039 0.000 2.357 4 V HA 0.261 4.378 4.120 -0.005 0.000 0.284 4 V C -0.529 175.596 176.094 0.053 0.000 1.018 4 V CA -0.675 61.662 62.300 0.061 0.000 0.841 4 V CB 1.447 33.300 31.823 0.051 0.000 0.991 4 V HN 0.385 nan 8.190 nan 0.000 0.437 5 V N 6.718 126.683 119.914 0.086 0.000 2.427 5 V HA 0.444 4.561 4.120 -0.005 0.000 0.286 5 V C 0.038 176.190 176.094 0.097 0.000 1.034 5 V CA -0.498 61.869 62.300 0.113 0.000 0.893 5 V CB 1.663 33.612 31.823 0.210 0.000 0.982 5 V HN 0.591 nan 8.190 nan 0.000 0.452 6 L N 6.343 127.617 121.223 0.085 0.000 2.307 6 L HA 0.650 4.987 4.340 -0.005 0.000 0.282 6 L C -0.607 176.309 176.870 0.076 0.000 1.051 6 L CA -0.368 54.513 54.840 0.068 0.000 0.804 6 L CB 1.394 43.483 42.059 0.050 0.000 1.197 6 L HN 0.479 nan 8.230 nan 0.000 0.431 7 I N 1.938 122.549 120.570 0.068 0.000 2.571 7 I HA 0.245 4.412 4.170 -0.005 0.000 0.289 7 I C -0.080 176.081 176.117 0.074 0.000 1.115 7 I CA -0.405 60.938 61.300 0.072 0.000 1.045 7 I CB 2.569 40.619 38.000 0.083 0.000 1.238 7 I HN 0.592 nan 8.210 nan 0.000 0.424 8 T N 3.396 118.000 114.554 0.083 0.000 2.867 8 T HA 0.786 5.134 4.350 -0.005 0.000 0.282 8 T C -0.236 174.555 174.700 0.152 0.000 1.000 8 T CA -0.702 61.450 62.100 0.085 0.000 1.042 8 T CB 1.837 70.742 68.868 0.061 0.000 0.973 8 T HN 0.433 nan 8.240 nan 0.000 0.465 9 V N -0.379 119.565 119.914 0.049 0.000 2.962 9 V HA 0.689 4.807 4.120 -0.005 0.000 0.313 9 V C -2.288 173.734 176.094 -0.120 0.000 1.099 9 V CA -2.546 59.696 62.300 -0.097 0.000 0.971 9 V CB 2.046 33.759 31.823 -0.183 0.000 1.028 9 V HN 0.619 nan 8.190 nan 0.000 0.430 10 P HA 0.063 nan 4.420 nan 0.000 0.227 10 P C 0.441 177.689 177.300 -0.086 0.000 1.161 10 P CA 1.180 64.202 63.100 -0.129 0.000 0.788 10 P CB 0.429 32.001 31.700 -0.214 0.000 0.822 11 S N -2.123 113.503 115.700 -0.123 0.000 2.638 11 S HA 0.254 4.721 4.470 -0.005 0.000 0.274 11 S C 0.873 175.427 174.600 -0.077 0.000 1.157 11 S CA -0.758 57.393 58.200 -0.081 0.000 0.826 11 S CB 1.884 65.035 63.200 -0.081 0.000 1.139 11 S HN -0.087 nan 8.310 nan 0.000 0.474 12 E N 0.442 120.611 120.200 -0.050 0.000 2.150 12 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 12 E C 1.129 177.699 176.600 -0.050 0.000 0.985 12 E CA 1.432 57.807 56.400 -0.041 0.000 0.814 12 E CB -0.131 29.553 29.700 -0.026 0.000 0.752 12 E HN 0.726 nan 8.360 nan 0.000 0.466 13 E N -0.064 120.102 120.200 -0.057 0.000 2.077 13 E HA -0.148 4.199 4.350 -0.005 0.000 0.193 13 E C 2.065 178.617 176.600 -0.079 0.000 0.989 13 E CA 1.246 57.611 56.400 -0.058 0.000 0.800 13 E CB -0.011 29.656 29.700 -0.056 0.000 0.746 13 E HN 0.095 nan 8.360 nan 0.000 0.452 14 V N 0.859 120.702 119.914 -0.117 0.000 2.379 14 V HA -0.227 3.891 4.120 -0.005 0.000 0.245 14 V C 2.187 178.205 176.094 -0.128 0.000 1.044 14 V CA 1.630 63.832 62.300 -0.163 0.000 1.036 14 V CB -0.764 30.886 31.823 -0.288 0.000 0.664 14 V HN 0.349 nan 8.190 nan 0.000 0.453 15 A N 0.299 123.058 122.820 -0.101 0.000 1.865 15 A HA -0.264 4.053 4.320 -0.005 0.000 0.217 15 A C 2.377 179.937 177.584 -0.039 0.000 1.191 15 A CA 2.117 54.117 52.037 -0.061 0.000 0.623 15 A CB -0.516 18.459 19.000 -0.041 0.000 0.826 15 A HN 0.517 nan 8.150 nan 0.000 0.444 16 R N -1.208 119.270 120.500 -0.037 0.000 2.075 16 R HA -0.067 4.270 4.340 -0.005 0.000 0.232 16 R C 2.297 178.582 176.300 -0.025 0.000 1.126 16 R CA 1.728 57.814 56.100 -0.023 0.000 0.963 16 R CB -0.734 29.553 30.300 -0.020 0.000 0.858 16 R HN 0.536 nan 8.270 nan 0.000 0.435 17 T N 1.345 115.876 114.554 -0.038 0.000 2.777 17 T HA -0.058 4.289 4.350 -0.005 0.000 0.266 17 T C 1.912 176.594 174.700 -0.031 0.000 1.040 17 T CA 1.076 63.155 62.100 -0.036 0.000 1.141 17 T CB -0.076 68.763 68.868 -0.048 0.000 0.868 17 T HN 0.139 nan 8.240 nan 0.000 0.444 18 I N 1.144 121.691 120.570 -0.038 0.000 2.286 18 I HA -0.111 4.057 4.170 -0.005 0.000 0.245 18 I C 2.933 179.046 176.117 -0.008 0.000 1.104 18 I CA 0.892 62.178 61.300 -0.024 0.000 1.397 18 I CB -0.476 37.509 38.000 -0.025 0.000 1.072 18 I HN 0.185 nan 8.210 nan 0.000 0.417 19 A N 1.060 123.877 122.820 -0.005 0.000 1.883 19 A HA -0.245 4.072 4.320 -0.005 0.000 0.217 19 A C 2.313 179.904 177.584 0.011 0.000 1.186 19 A CA 1.784 53.827 52.037 0.010 0.000 0.624 19 A CB -0.469 18.539 19.000 0.013 0.000 0.822 19 A HN 0.314 nan 8.150 nan 0.000 0.444 20 K N -0.477 119.925 120.400 0.003 0.000 2.057 20 K HA -0.012 4.306 4.320 -0.005 0.000 0.206 20 K C 2.335 178.935 176.600 -0.001 0.000 1.050 20 K CA 1.048 57.337 56.287 0.004 0.000 0.935 20 K CB -0.314 32.186 32.500 -0.001 0.000 0.715 20 K HN 0.441 nan 8.250 nan 0.000 0.439 21 A N 1.472 124.288 122.820 -0.006 0.000 1.902 21 A HA -0.134 4.183 4.320 -0.005 0.000 0.217 21 A C 2.114 179.692 177.584 -0.009 0.000 1.181 21 A CA 1.256 53.287 52.037 -0.010 0.000 0.623 21 A CB -0.655 18.337 19.000 -0.014 0.000 0.818 21 A HN 0.150 nan 8.150 nan 0.000 0.443 22 L N -0.590 120.629 121.223 -0.005 0.000 2.046 22 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 22 L C 2.505 179.371 176.870 -0.007 0.000 1.077 22 L CA 1.079 55.916 54.840 -0.005 0.000 0.747 22 L CB -0.589 41.473 42.059 0.005 0.000 0.896 22 L HN 0.257 nan 8.230 nan 0.000 0.432 23 V N -0.734 119.180 119.914 -0.000 0.000 2.323 23 V HA -0.177 3.940 4.120 -0.005 0.000 0.244 23 V C 2.508 178.592 176.094 -0.016 0.000 1.041 23 V CA 1.369 63.666 62.300 -0.005 0.000 1.025 23 V CB -0.419 31.415 31.823 0.018 0.000 0.656 23 V HN 0.375 nan 8.190 nan 0.000 0.451 24 E N 0.521 120.716 120.200 -0.009 0.000 2.097 24 E HA -0.251 4.096 4.350 -0.005 0.000 0.196 24 E C 2.003 178.591 176.600 -0.020 0.000 1.000 24 E CA 1.468 57.861 56.400 -0.012 0.000 0.804 24 E CB -0.213 29.482 29.700 -0.008 0.000 0.740 24 E HN 0.700 nan 8.360 nan 0.000 0.454 25 E N 0.096 120.284 120.200 -0.020 0.000 2.502 25 E HA 0.049 4.396 4.350 -0.005 0.000 0.194 25 E C -0.127 176.455 176.600 -0.031 0.000 1.062 25 E CA -0.152 56.234 56.400 -0.024 0.000 0.867 25 E CB 0.006 29.693 29.700 -0.021 0.000 0.888 25 E HN 0.138 nan 8.360 nan 0.000 0.510 26 R N -0.524 119.951 120.500 -0.040 0.000 3.776 26 R HA -0.206 4.131 4.340 -0.005 0.000 0.312 26 R C 0.567 176.838 176.300 -0.049 0.000 1.181 26 R CA 0.308 56.373 56.100 -0.058 0.000 0.836 26 R CB -2.227 28.037 30.300 -0.061 0.000 1.324 26 R HN 0.264 nan 8.270 nan 0.000 0.501 27 L N -0.597 120.606 121.223 -0.033 0.000 2.567 27 L HA 0.328 4.666 4.340 -0.005 0.000 0.225 27 L C 0.842 177.706 176.870 -0.010 0.000 1.119 27 L CA 0.575 55.404 54.840 -0.018 0.000 0.871 27 L CB 0.488 42.538 42.059 -0.016 0.000 1.036 27 L HN 0.368 nan 8.230 nan 0.000 0.459 28 A N -1.395 121.409 122.820 -0.027 0.000 2.589 28 A HA 0.702 5.019 4.320 -0.005 0.000 0.296 28 A C 0.104 177.646 177.584 -0.070 0.000 1.062 28 A CA 0.085 52.110 52.037 -0.020 0.000 0.686 28 A CB 1.085 20.099 19.000 0.023 0.000 1.282 28 A HN -0.040 nan 8.150 nan 0.000 0.404 29 A N -0.264 122.489 122.820 -0.111 0.000 2.030 29 A HA 0.473 4.790 4.320 -0.005 0.000 0.215 29 A C 0.920 178.518 177.584 0.023 0.000 1.164 29 A CA 1.202 53.075 52.037 -0.273 0.000 0.697 29 A CB -0.549 18.027 19.000 -0.707 0.000 0.827 29 A HN 2.219 nan 8.150 nan 0.000 0.457 30 C N -1.692 117.703 119.300 0.158 0.000 3.239 30 C HA 0.640 5.097 4.460 -0.005 0.000 0.329 30 C C -1.868 173.218 174.990 0.160 0.000 1.252 30 C CA -0.537 58.627 59.018 0.242 0.000 1.323 30 C CB 1.077 29.068 27.740 0.417 0.000 1.663 30 C HN 0.304 nan 8.230 nan 0.000 0.487 31 V N 5.818 125.806 119.914 0.125 0.000 2.623 31 V HA 0.517 4.634 4.120 -0.005 0.000 0.304 31 V C -0.881 175.258 176.094 0.075 0.000 1.054 31 V CA -0.460 61.893 62.300 0.090 0.000 0.882 31 V CB 1.992 33.853 31.823 0.063 0.000 1.002 31 V HN 0.881 nan 8.190 nan 0.000 0.424 32 N N 4.642 123.381 118.700 0.066 0.000 2.430 32 N HA 0.624 5.361 4.740 -0.005 0.000 0.292 32 N C -0.889 174.643 175.510 0.036 0.000 1.051 32 N CA -0.360 52.718 53.050 0.047 0.000 0.917 32 N CB 2.730 41.242 38.487 0.041 0.000 1.164 32 N HN 0.538 nan 8.380 nan 0.000 0.484 33 I N 1.729 122.315 120.570 0.026 0.000 2.355 33 I HA 0.231 4.399 4.170 -0.005 0.000 0.288 33 I C -0.349 175.777 176.117 0.015 0.000 0.999 33 I CA -0.892 60.419 61.300 0.018 0.000 1.163 33 I CB 1.517 39.524 38.000 0.011 0.000 1.316 33 I HN 0.001 nan 8.210 nan 0.000 0.454 34 V N 8.873 128.796 119.914 0.016 0.000 2.350 34 V HA 0.373 4.490 4.120 -0.005 0.000 0.276 34 V C -1.886 174.215 176.094 0.013 0.000 1.028 34 V CA -1.323 60.986 62.300 0.014 0.000 0.860 34 V CB 1.136 32.969 31.823 0.017 0.000 0.990 34 V HN 0.589 nan 8.190 nan 0.000 0.453 35 P HA 0.397 nan 4.420 nan 0.000 0.287 35 P C 0.597 177.904 177.300 0.013 0.000 1.296 35 P CA 0.095 63.201 63.100 0.009 0.000 0.811 35 P CB 1.373 33.076 31.700 0.005 0.000 1.211 36 G N -1.386 107.422 108.800 0.014 0.000 2.160 36 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.251 36 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.251 36 G C -0.276 174.638 174.900 0.024 0.000 1.008 36 G CA -0.164 44.946 45.100 0.017 0.000 0.724 36 G HN 0.389 nan 8.290 nan 0.000 0.514 37 L N 0.876 122.117 121.223 0.030 0.000 2.397 37 L HA 0.564 4.901 4.340 -0.005 0.000 0.271 37 L C 0.918 177.818 176.870 0.050 0.000 1.148 37 L CA 0.470 55.334 54.840 0.040 0.000 0.825 37 L CB 1.451 43.537 42.059 0.045 0.000 1.117 37 L HN 0.103 nan 8.230 nan 0.000 0.456 38 T N 2.026 116.613 114.554 0.054 0.000 2.770 38 T HA 0.483 4.831 4.350 -0.005 0.000 0.283 38 T C -0.305 174.448 174.700 0.088 0.000 0.988 38 T CA -0.479 61.659 62.100 0.064 0.000 0.957 38 T CB 0.830 69.726 68.868 0.047 0.000 0.930 38 T HN 0.531 nan 8.240 nan 0.000 0.443 39 S N 3.272 119.050 115.700 0.131 0.000 2.454 39 S HA 0.615 5.083 4.470 -0.005 0.000 0.306 39 S C -0.376 174.371 174.600 0.244 0.000 1.100 39 S CA -0.685 57.633 58.200 0.196 0.000 1.087 39 S CB 0.758 64.098 63.200 0.234 0.000 1.019 39 S HN 0.561 nan 8.310 nan 0.000 0.480 40 I N 4.515 125.214 120.570 0.215 0.000 2.410 40 I HA 0.491 4.658 4.170 -0.005 0.000 0.286 40 I C -1.039 175.201 176.117 0.205 0.000 1.009 40 I CA -0.735 60.636 61.300 0.117 0.000 1.111 40 I CB 0.955 38.988 38.000 0.054 0.000 1.262 40 I HN 0.737 nan 8.210 nan 0.000 0.443 41 Y N 3.885 124.218 120.300 0.054 0.000 2.689 41 Y HA 0.662 5.209 4.550 -0.006 0.000 0.333 41 Y C -0.859 175.090 175.900 0.082 0.000 1.190 41 Y CA -1.591 56.546 58.100 0.062 0.000 1.063 41 Y CB 0.923 39.424 38.460 0.067 0.000 1.294 41 Y HN 0.365 nan 8.280 nan 0.000 0.466 42 R N 0.957 121.589 120.500 0.220 0.000 2.368 42 R HA 0.466 4.803 4.340 -0.005 0.000 0.302 42 R C -2.164 174.301 176.300 0.275 0.000 1.002 42 R CA -0.519 55.663 56.100 0.138 0.000 0.929 42 R CB 0.959 31.310 30.300 0.084 0.000 1.073 42 R HN 0.926 nan 8.270 nan 0.000 0.464 43 W N 5.734 127.040 121.300 0.011 0.000 2.884 43 W HA 0.181 4.840 4.660 -0.002 0.000 0.336 43 W C -0.957 175.561 176.519 -0.002 0.000 1.038 43 W CA -0.433 56.934 57.345 0.038 0.000 1.247 43 W CB 1.259 30.739 29.460 0.033 0.000 1.351 43 W HN 0.624 nan 8.180 nan 0.000 0.446 44 Q N 4.428 123.696 119.800 -0.886 0.000 2.416 44 Q HA -0.212 4.125 4.340 -0.005 0.000 0.319 44 Q C 1.174 176.884 176.000 -0.484 0.000 1.318 44 Q CA 2.213 57.483 55.803 -0.888 0.000 0.915 44 Q CB -1.609 26.159 28.738 -1.618 0.000 1.184 44 Q HN 1.598 nan 8.270 nan 0.000 0.444 45 G N -1.333 107.319 108.800 -0.247 0.000 2.225 45 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.254 45 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.254 45 G C -0.009 174.859 174.900 -0.052 0.000 0.988 45 G CA 0.475 45.499 45.100 -0.126 0.000 0.625 45 G HN 0.333 nan 8.290 nan 0.000 0.527 46 E N -0.096 120.102 120.200 -0.004 0.000 2.202 46 E HA 0.595 4.942 4.350 -0.005 0.000 0.272 46 E C -0.184 176.452 176.600 0.060 0.000 0.951 46 E CA -0.715 55.731 56.400 0.077 0.000 0.813 46 E CB 2.263 32.090 29.700 0.212 0.000 1.151 46 E HN 0.161 nan 8.360 nan 0.000 0.398 47 V N 2.848 122.767 119.914 0.008 0.000 2.350 47 V HA 0.229 4.346 4.120 -0.005 0.000 0.276 47 V C 0.318 176.346 176.094 -0.109 0.000 1.028 47 V CA -0.584 61.687 62.300 -0.049 0.000 0.860 47 V CB 1.009 32.813 31.823 -0.031 0.000 0.990 47 V HN 0.474 nan 8.190 nan 0.000 0.453 48 V N 2.182 121.933 119.914 -0.272 0.000 3.103 48 V HA 0.785 4.902 4.120 -0.005 0.000 0.318 48 V C -0.513 175.354 176.094 -0.378 0.000 1.114 48 V CA -0.751 61.353 62.300 -0.327 0.000 1.020 48 V CB 2.131 33.713 31.823 -0.402 0.000 1.085 48 V HN 0.846 nan 8.190 nan 0.000 0.446 49 E N 0.500 120.576 120.200 -0.208 0.000 2.266 49 E HA 0.624 4.972 4.350 -0.005 0.000 0.268 49 E C -1.899 174.703 176.600 0.003 0.000 0.879 49 E CA -0.479 55.874 56.400 -0.079 0.000 0.762 49 E CB 2.360 32.040 29.700 -0.033 0.000 1.199 49 E HN 0.999 nan 8.360 nan 0.000 0.422 50 D N 1.224 121.689 120.400 0.108 0.000 2.623 50 D HA 0.146 4.783 4.640 -0.005 0.000 0.241 50 D C -1.521 174.855 176.300 0.126 0.000 1.241 50 D CA -0.427 53.653 54.000 0.133 0.000 0.788 50 D CB 1.498 42.435 40.800 0.229 0.000 1.413 50 D HN 0.155 nan 8.370 nan 0.000 0.429 51 Q N 1.514 121.370 119.800 0.093 0.000 2.257 51 Q HA 0.481 4.818 4.340 -0.005 0.000 0.255 51 Q C -0.542 175.502 176.000 0.073 0.000 0.920 51 Q CA -0.059 55.786 55.803 0.070 0.000 0.927 51 Q CB 1.742 30.506 28.738 0.044 0.000 1.229 51 Q HN 0.485 nan 8.270 nan 0.000 0.433 52 E N 1.124 121.362 120.200 0.064 0.000 2.446 52 E HA 0.634 4.981 4.350 -0.005 0.000 0.267 52 E C -1.042 175.576 176.600 0.029 0.000 0.955 52 E CA -0.920 55.510 56.400 0.049 0.000 0.842 52 E CB 1.536 31.279 29.700 0.072 0.000 1.504 52 E HN 0.185 nan 8.360 nan 0.000 0.438 53 L N 1.020 122.253 121.223 0.016 0.000 2.388 53 L HA 0.465 4.802 4.340 -0.005 0.000 0.264 53 L C -1.331 175.550 176.870 0.018 0.000 0.998 53 L CA -0.664 54.183 54.840 0.011 0.000 0.817 53 L CB 1.639 43.695 42.059 -0.005 0.000 1.338 53 L HN 0.347 nan 8.230 nan 0.000 0.414 54 L N 2.625 123.861 121.223 0.022 0.000 2.317 54 L HA 0.663 5.000 4.340 -0.005 0.000 0.281 54 L C -1.285 175.603 176.870 0.029 0.000 1.024 54 L CA -0.126 54.733 54.840 0.030 0.000 0.810 54 L CB 1.265 43.343 42.059 0.031 0.000 1.240 54 L HN 0.412 nan 8.230 nan 0.000 0.427 55 L N 6.000 127.245 121.223 0.037 0.000 2.317 55 L HA 0.500 4.837 4.340 -0.005 0.000 0.281 55 L C -0.903 175.997 176.870 0.050 0.000 1.024 55 L CA -0.682 54.182 54.840 0.040 0.000 0.810 55 L CB 1.667 43.751 42.059 0.041 0.000 1.240 55 L HN 0.533 nan 8.230 nan 0.000 0.427 56 L N 4.354 125.609 121.223 0.052 0.000 2.318 56 L HA 0.470 4.807 4.340 -0.005 0.000 0.277 56 L C -0.637 176.279 176.870 0.077 0.000 1.008 56 L CA -0.676 54.200 54.840 0.060 0.000 0.846 56 L CB 1.825 43.914 42.059 0.051 0.000 1.220 56 L HN 0.285 nan 8.230 nan 0.000 0.423 57 V N 3.616 123.582 119.914 0.086 0.000 2.370 57 V HA 0.339 4.457 4.120 -0.005 0.000 0.279 57 V C 0.038 176.201 176.094 0.114 0.000 1.029 57 V CA -0.937 61.422 62.300 0.097 0.000 0.870 57 V CB 1.448 33.327 31.823 0.094 0.000 0.984 57 V HN 0.527 nan 8.190 nan 0.000 0.451 58 K N 3.400 123.883 120.400 0.138 0.000 2.267 58 K HA 0.607 4.924 4.320 -0.005 0.000 0.282 58 K C -0.050 176.613 176.600 0.104 0.000 1.078 58 K CA -0.048 56.340 56.287 0.169 0.000 0.903 58 K CB 1.527 34.206 32.500 0.298 0.000 1.111 58 K HN 0.806 nan 8.250 nan 0.000 0.475 59 T N 0.218 114.824 114.554 0.087 0.000 2.618 59 T HA 0.523 4.870 4.350 -0.005 0.000 0.293 59 T C -1.035 173.691 174.700 0.043 0.000 1.093 59 T CA -0.368 61.764 62.100 0.054 0.000 1.061 59 T CB 1.259 70.177 68.868 0.084 0.000 1.498 59 T HN 0.626 nan 8.240 nan 0.000 0.494 60 T N -1.656 112.922 114.554 0.039 0.000 2.930 60 T HA 0.439 4.786 4.350 -0.005 0.000 0.290 60 T C 1.175 175.882 174.700 0.012 0.000 1.052 60 T CA 0.192 62.301 62.100 0.016 0.000 1.017 60 T CB 1.028 69.906 68.868 0.016 0.000 1.137 60 T HN 0.578 nan 8.240 nan 0.000 0.511 61 T N -0.461 114.042 114.554 -0.085 0.000 2.803 61 T HA -0.176 4.171 4.350 -0.005 0.000 0.269 61 T C 1.304 175.928 174.700 -0.127 0.000 1.052 61 T CA 1.465 63.466 62.100 -0.165 0.000 1.136 61 T CB -0.707 67.973 68.868 -0.313 0.000 0.864 61 T HN 0.695 nan 8.240 nan 0.000 0.467 62 H N -0.204 118.900 119.070 0.058 0.000 2.548 62 H HA 0.423 4.976 4.556 -0.005 0.000 0.268 62 H C 2.146 177.514 175.328 0.067 0.000 0.975 62 H CA 0.748 56.831 56.048 0.058 0.000 1.195 62 H CB -0.111 29.668 29.762 0.027 0.000 1.397 62 H HN 0.487 nan 8.280 nan 0.000 0.572 63 A N 0.068 122.985 122.820 0.162 0.000 2.178 63 A HA -0.008 4.309 4.320 -0.005 0.000 0.211 63 A C 1.861 179.521 177.584 0.126 0.000 1.157 63 A CA -0.189 51.915 52.037 0.113 0.000 0.780 63 A CB -0.570 18.476 19.000 0.075 0.000 0.828 63 A HN 0.204 nan 8.150 nan 0.000 0.476 64 F N 1.683 121.638 119.950 0.009 0.000 2.095 64 F HA -0.045 4.478 4.527 -0.005 0.000 0.298 64 F C -0.715 175.090 175.800 0.009 0.000 1.104 64 F CA 1.742 59.743 58.000 0.002 0.000 1.232 64 F CB -0.969 38.024 39.000 -0.012 0.000 0.987 64 F HN 0.165 nan 8.300 nan 0.000 0.475 65 P HA -0.201 nan 4.420 nan 0.000 0.215 65 P C 1.441 178.672 177.300 -0.114 0.000 1.153 65 P CA 1.887 64.952 63.100 -0.058 0.000 0.853 65 P CB -0.018 31.707 31.700 0.042 0.000 0.788 66 K N -0.041 120.320 120.400 -0.065 0.000 2.103 66 K HA -0.069 4.248 4.320 -0.005 0.000 0.204 66 K C 1.976 178.514 176.600 -0.105 0.000 1.052 66 K CA 1.012 57.260 56.287 -0.064 0.000 0.945 66 K CB -1.339 31.144 32.500 -0.029 0.000 0.722 66 K HN 0.012 nan 8.250 nan 0.000 0.443 67 L N 0.605 121.747 121.223 -0.135 0.000 2.012 67 L HA -0.255 4.082 4.340 -0.005 0.000 0.210 67 L C 1.975 178.703 176.870 -0.237 0.000 1.073 67 L CA 1.759 56.504 54.840 -0.159 0.000 0.748 67 L CB -0.254 41.716 42.059 -0.148 0.000 0.891 67 L HN 0.151 nan 8.230 nan 0.000 0.431 68 K N -0.424 119.734 120.400 -0.403 0.000 2.057 68 K HA -0.260 4.057 4.320 -0.005 0.000 0.207 68 K C 2.058 178.547 176.600 -0.184 0.000 1.049 68 K CA 1.859 57.926 56.287 -0.367 0.000 0.931 68 K CB -0.228 31.991 32.500 -0.468 0.000 0.714 68 K HN 0.481 nan 8.250 nan 0.000 0.440 69 E N 0.842 120.955 120.200 -0.144 0.000 2.058 69 E HA -0.222 4.126 4.350 -0.005 0.000 0.194 69 E C 2.026 178.590 176.600 -0.061 0.000 0.997 69 E CA 1.061 57.412 56.400 -0.082 0.000 0.801 69 E CB 0.203 29.866 29.700 -0.062 0.000 0.746 69 E HN 0.108 nan 8.360 nan 0.000 0.450 70 R N 0.294 120.755 120.500 -0.064 0.000 2.092 70 R HA -0.061 4.276 4.340 -0.005 0.000 0.231 70 R C 2.471 178.752 176.300 -0.030 0.000 1.119 70 R CA 0.814 56.889 56.100 -0.042 0.000 0.970 70 R CB -0.862 29.414 30.300 -0.040 0.000 0.864 70 R HN 0.196 nan 8.270 nan 0.000 0.440 71 V N 1.748 121.635 119.914 -0.044 0.000 2.343 71 V HA -0.232 3.886 4.120 -0.005 0.000 0.247 71 V C 2.261 178.369 176.094 0.023 0.000 1.051 71 V CA 1.691 63.986 62.300 -0.008 0.000 1.036 71 V CB -0.359 31.448 31.823 -0.027 0.000 0.654 71 V HN 0.321 nan 8.190 nan 0.000 0.451 72 K N 0.342 120.734 120.400 -0.013 0.000 2.097 72 K HA -0.124 4.193 4.320 -0.005 0.000 0.206 72 K C 2.270 178.886 176.600 0.028 0.000 1.049 72 K CA 1.453 57.743 56.287 0.004 0.000 0.933 72 K CB -0.405 32.081 32.500 -0.023 0.000 0.717 72 K HN 0.478 nan 8.250 nan 0.000 0.442 73 A N 1.160 123.985 122.820 0.009 0.000 1.972 73 A HA -0.093 4.225 4.320 -0.005 0.000 0.219 73 A C 2.000 179.593 177.584 0.015 0.000 1.169 73 A CA 1.224 53.266 52.037 0.009 0.000 0.635 73 A CB -0.369 18.628 19.000 -0.004 0.000 0.810 73 A HN 0.163 nan 8.150 nan 0.000 0.446 74 L N -1.863 119.371 121.223 0.018 0.000 2.354 74 L HA 0.102 4.439 4.340 -0.005 0.000 0.212 74 L C 1.101 177.970 176.870 -0.002 0.000 1.091 74 L CA -0.167 54.674 54.840 0.001 0.000 0.828 74 L CB -0.284 41.766 42.059 -0.015 0.000 0.973 74 L HN 0.391 nan 8.230 nan 0.000 0.461 75 H N 2.881 121.919 119.070 -0.054 0.000 2.722 75 H HA 0.096 4.652 4.556 -0.000 0.000 0.328 75 H C -1.506 173.783 175.328 -0.066 0.000 1.067 75 H CA -1.521 54.478 56.048 -0.083 0.000 1.447 75 H CB 1.741 31.461 29.762 -0.069 0.000 1.469 75 H HN -0.059 nan 8.280 nan 0.000 0.544 76 P HA -0.095 nan 4.420 nan 0.000 0.229 76 P C -0.247 177.242 177.300 0.315 0.000 1.160 76 P CA 0.676 63.813 63.100 0.062 0.000 0.777 76 P CB 0.298 31.941 31.700 -0.095 0.000 0.814 77 Y N -0.044 120.474 120.300 0.363 0.000 2.299 77 Y HA 0.155 4.705 4.550 -0.001 0.000 0.326 77 Y C 2.284 178.215 175.900 0.052 0.000 1.164 77 Y CA -1.208 56.985 58.100 0.156 0.000 1.234 77 Y CB 0.248 38.764 38.460 0.093 0.000 1.219 77 Y HN -0.207 nan 8.280 nan 0.000 0.497 78 T N 1.009 115.682 114.554 0.199 0.000 2.821 78 T HA -0.000 4.347 4.350 -0.005 0.000 0.267 78 T C 0.235 174.968 174.700 0.055 0.000 1.046 78 T CA 1.076 63.239 62.100 0.104 0.000 1.139 78 T CB -0.280 68.641 68.868 0.087 0.000 0.871 78 T HN 0.253 nan 8.240 nan 0.000 0.454 79 V N 4.849 124.789 119.914 0.043 0.000 2.315 79 V HA 0.399 4.517 4.120 -0.005 0.000 0.265 79 V C -2.269 173.795 176.094 -0.050 0.000 1.019 79 V CA -1.682 60.616 62.300 -0.003 0.000 0.824 79 V CB 0.838 32.666 31.823 0.009 0.000 1.072 79 V HN 0.397 nan 8.190 nan 0.000 0.448 80 P HA 0.243 nan 4.420 nan 0.000 0.278 80 P C -0.315 176.883 177.300 -0.170 0.000 1.238 80 P CA -0.318 62.578 63.100 -0.340 0.000 0.794 80 P CB 1.464 32.691 31.700 -0.788 0.000 0.955 81 E N 2.201 122.328 120.200 -0.122 0.000 2.217 81 E HA 0.257 4.604 4.350 -0.005 0.000 0.279 81 E C -0.729 175.868 176.600 -0.005 0.000 1.068 81 E CA -0.249 56.129 56.400 -0.037 0.000 0.882 81 E CB -0.075 29.617 29.700 -0.013 0.000 1.039 81 E HN 0.351 nan 8.360 nan 0.000 0.418 82 I N 6.109 126.702 120.570 0.038 0.000 2.517 82 I HA 0.197 4.365 4.170 -0.005 0.000 0.280 82 I C -0.864 175.377 176.117 0.207 0.000 1.061 82 I CA -0.959 60.405 61.300 0.108 0.000 1.091 82 I CB 1.410 39.443 38.000 0.056 0.000 1.205 82 I HN 0.257 nan 8.210 nan 0.000 0.459 83 V N 2.276 122.289 119.914 0.166 0.000 2.709 83 V HA 0.951 5.068 4.120 -0.005 0.000 0.308 83 V C -0.122 176.001 176.094 0.048 0.000 1.062 83 V CA -0.580 61.783 62.300 0.105 0.000 0.901 83 V CB 1.698 33.549 31.823 0.047 0.000 1.003 83 V HN 0.668 nan 8.190 nan 0.000 0.425 84 A N 5.730 128.485 122.820 -0.108 0.000 2.292 84 A HA 0.880 5.197 4.320 -0.005 0.000 0.319 84 A C -0.519 176.988 177.584 -0.129 0.000 1.206 84 A CA -0.702 51.230 52.037 -0.175 0.000 0.835 84 A CB 0.765 19.464 19.000 -0.502 0.000 1.164 84 A HN 1.005 nan 8.150 nan 0.000 0.505 85 L N 4.416 125.598 121.223 -0.068 0.000 2.307 85 L HA 0.453 4.791 4.340 -0.005 0.000 0.284 85 L C -2.098 174.743 176.870 -0.048 0.000 1.023 85 L CA -2.076 52.735 54.840 -0.048 0.000 0.810 85 L CB 2.115 44.163 42.059 -0.017 0.000 1.231 85 L HN 0.536 nan 8.230 nan 0.000 0.423 86 P HA 0.159 nan 4.420 nan 0.000 0.275 86 P C -0.603 176.688 177.300 -0.014 0.000 1.227 86 P CA -0.105 62.970 63.100 -0.042 0.000 0.781 86 P CB 1.260 32.932 31.700 -0.047 0.000 0.906 87 I N 2.902 123.473 120.570 0.001 0.000 2.291 87 I HA 0.113 4.280 4.170 -0.005 0.000 0.292 87 I C 1.673 177.800 176.117 0.016 0.000 1.064 87 I CA -0.389 60.924 61.300 0.022 0.000 1.269 87 I CB 1.155 39.189 38.000 0.057 0.000 1.418 87 I HN 0.401 nan 8.210 nan 0.000 0.485 88 A N 6.332 129.158 122.820 0.010 0.000 1.969 88 A HA -0.053 4.264 4.320 -0.005 0.000 0.218 88 A C 0.673 178.266 177.584 0.016 0.000 1.169 88 A CA 1.127 53.168 52.037 0.007 0.000 0.635 88 A CB -0.051 18.950 19.000 0.002 0.000 0.810 88 A HN 0.823 nan 8.150 nan 0.000 0.445 89 E N -3.515 116.699 120.200 0.023 0.000 2.388 89 E HA 0.556 4.903 4.350 -0.005 0.000 0.281 89 E C -0.504 176.121 176.600 0.041 0.000 1.046 89 E CA -0.609 55.809 56.400 0.031 0.000 0.825 89 E CB 0.751 30.463 29.700 0.020 0.000 1.243 89 E HN 0.471 nan 8.360 nan 0.000 0.438 90 G N 0.620 109.456 108.800 0.059 0.000 2.608 90 G HA2 0.406 4.363 3.960 -0.005 0.000 0.291 90 G HA3 0.406 4.363 3.960 -0.005 0.000 0.291 90 G C -1.484 173.468 174.900 0.087 0.000 1.425 90 G CA -0.883 44.262 45.100 0.075 0.000 0.787 90 G HN 0.787 nan 8.290 nan 0.000 0.484 91 N N -0.392 118.361 118.700 0.089 0.000 2.483 91 N HA 0.217 4.954 4.740 -0.005 0.000 0.264 91 N C 1.307 176.899 175.510 0.136 0.000 1.197 91 N CA -0.529 52.574 53.050 0.089 0.000 0.927 91 N CB 1.763 40.288 38.487 0.063 0.000 1.065 91 N HN 0.475 nan 8.380 nan 0.000 0.461 92 R N 2.267 122.823 120.500 0.094 0.000 2.113 92 R HA -0.246 4.092 4.340 -0.005 0.000 0.244 92 R C 1.193 177.555 176.300 0.103 0.000 1.142 92 R CA 1.909 58.062 56.100 0.088 0.000 0.953 92 R CB -0.569 29.766 30.300 0.059 0.000 0.860 92 R HN 0.838 nan 8.270 nan 0.000 0.438 93 E N -1.396 118.864 120.200 0.101 0.000 2.118 93 E HA -0.255 4.092 4.350 -0.005 0.000 0.195 93 E C 1.796 178.485 176.600 0.148 0.000 0.992 93 E CA 1.562 58.024 56.400 0.103 0.000 0.804 93 E CB -0.339 29.405 29.700 0.073 0.000 0.741 93 E HN 0.452 nan 8.360 nan 0.000 0.458 94 Y N 1.286 121.630 120.300 0.073 0.000 2.184 94 Y HA -0.141 4.405 4.550 -0.006 0.000 0.290 94 Y C 1.977 178.017 175.900 0.234 0.000 1.129 94 Y CA 1.247 59.418 58.100 0.119 0.000 1.144 94 Y CB -0.180 38.308 38.460 0.046 0.000 0.995 94 Y HN -0.080 nan 8.280 nan 0.000 0.513 95 L N -0.112 121.184 121.223 0.122 0.000 2.083 95 L HA -0.222 4.115 4.340 -0.005 0.000 0.209 95 L C 2.022 178.886 176.870 -0.010 0.000 1.083 95 L CA 1.468 56.331 54.840 0.037 0.000 0.752 95 L CB -0.629 41.499 42.059 0.114 0.000 0.899 95 L HN 0.209 nan 8.230 nan 0.000 0.433 96 D N -0.717 119.706 120.400 0.039 0.000 2.117 96 D HA -0.232 4.406 4.640 -0.005 0.000 0.197 96 D C 1.705 178.019 176.300 0.024 0.000 0.987 96 D CA 1.099 55.117 54.000 0.032 0.000 0.829 96 D CB -0.236 40.598 40.800 0.057 0.000 0.961 96 D HN 0.417 nan 8.370 nan 0.000 0.460 97 W N 1.701 122.906 121.300 -0.158 0.000 2.355 97 W HA -0.123 4.532 4.660 -0.008 0.000 0.309 97 W C 2.147 178.532 176.519 -0.224 0.000 1.206 97 W CA 1.078 58.318 57.345 -0.176 0.000 1.284 97 W CB -0.582 28.762 29.460 -0.194 0.000 1.145 97 W HN -0.023 nan 8.180 nan 0.000 0.502 98 L N 0.999 122.064 121.223 -0.264 0.000 2.012 98 L HA -0.242 4.095 4.340 -0.005 0.000 0.210 98 L C 2.747 179.408 176.870 -0.349 0.000 1.073 98 L CA 1.996 56.566 54.840 -0.449 0.000 0.748 98 L CB -0.584 41.303 42.059 -0.286 0.000 0.891 98 L HN -0.031 nan 8.230 nan 0.000 0.431 99 R N -0.436 119.943 120.500 -0.202 0.000 2.081 99 R HA -0.228 4.109 4.340 -0.005 0.000 0.235 99 R C 2.218 178.417 176.300 -0.169 0.000 1.131 99 R CA 1.815 57.833 56.100 -0.137 0.000 0.960 99 R CB -0.360 29.899 30.300 -0.068 0.000 0.856 99 R HN 0.497 nan 8.270 nan 0.000 0.436 100 E N 0.454 120.535 120.200 -0.199 0.000 2.268 100 E HA -0.107 4.241 4.350 -0.005 0.000 0.195 100 E C 0.591 177.031 176.600 -0.266 0.000 0.995 100 E CA 0.717 57.004 56.400 -0.189 0.000 0.836 100 E CB 0.196 29.810 29.700 -0.144 0.000 0.763 100 E HN 0.286 nan 8.360 nan 0.000 0.491 101 N N 0.861 119.296 118.700 -0.441 0.000 2.273 101 N HA 0.028 4.765 4.740 -0.005 0.000 0.231 101 N C -0.786 174.522 175.510 -0.337 0.000 1.134 101 N CA 0.354 53.124 53.050 -0.466 0.000 0.856 101 N CB 1.214 39.197 38.487 -0.839 0.000 1.068 101 N HN 0.099 nan 8.380 nan 0.000 0.510 102 T N -3.243 111.169 114.554 -0.236 0.000 2.909 102 T HA 0.684 5.031 4.350 -0.005 0.000 0.299 102 T C 0.468 175.111 174.700 -0.095 0.000 1.073 102 T CA -0.383 61.628 62.100 -0.148 0.000 0.999 102 T CB 2.743 71.537 68.868 -0.124 0.000 1.098 102 T HN 0.182 nan 8.240 nan 0.000 0.477 103 G N 0.000 108.764 108.800 -0.061 0.000 5.446 103 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 103 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 103 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925