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 2voc_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIVKATDQSF SAETSEGVVL ADFWAPWCGP SKMIAPVLEE LDQEMGDKLK DATA SEQUENCE IVKIDVDENQ ETAGKYGVMS IPTLLVLKDG EVVETSVGFK PKEALQELVN DATA SEQUENCE KHLL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.025 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 3 I N 1.000 121.553 120.570 -0.028 0.000 2.575 3 I HA 0.272 4.443 4.170 0.000 0.000 0.285 3 I C -0.035 176.066 176.117 -0.025 0.000 1.085 3 I CA -0.338 60.943 61.300 -0.033 0.000 1.403 3 I CB 1.616 39.592 38.000 -0.041 0.000 1.409 3 I HN -0.007 nan 8.210 nan 0.000 0.557 4 V N 6.628 126.525 119.914 -0.029 0.000 2.427 4 V HA 0.184 4.304 4.120 0.000 0.000 0.286 4 V C 0.244 176.338 176.094 0.001 0.000 1.034 4 V CA -0.775 61.513 62.300 -0.020 0.000 0.893 4 V CB 1.560 33.360 31.823 -0.040 0.000 0.982 4 V HN 0.610 nan 8.190 nan 0.000 0.452 5 K N 4.460 124.874 120.400 0.024 0.000 2.273 5 K HA 0.605 4.925 4.320 0.000 0.000 0.287 5 K C 0.034 176.666 176.600 0.053 0.000 1.089 5 K CA -0.265 56.059 56.287 0.061 0.000 0.909 5 K CB 0.635 33.179 32.500 0.074 0.000 1.123 5 K HN 0.828 nan 8.250 nan 0.000 0.473 6 A N 3.098 125.959 122.820 0.068 0.000 2.271 6 A HA 0.436 4.756 4.320 0.000 0.000 0.288 6 A C 0.090 177.721 177.584 0.079 0.000 1.094 6 A CA -0.473 51.612 52.037 0.081 0.000 0.828 6 A CB 0.745 19.836 19.000 0.153 0.000 1.091 6 A HN 0.843 nan 8.150 nan 0.000 0.493 7 T N -2.189 112.412 114.554 0.078 0.000 2.927 7 T HA 0.423 4.773 4.350 0.000 0.000 0.286 7 T C 0.164 174.910 174.700 0.077 0.000 1.040 7 T CA -0.361 61.770 62.100 0.053 0.000 1.010 7 T CB 1.092 69.984 68.868 0.039 0.000 1.177 7 T HN 0.403 nan 8.240 nan 0.000 0.546 8 D N -0.134 120.290 120.400 0.041 0.000 2.149 8 D HA -0.118 4.522 4.640 0.000 0.000 0.198 8 D C 1.896 178.252 176.300 0.094 0.000 0.990 8 D CA 1.391 55.424 54.000 0.056 0.000 0.839 8 D CB -0.045 40.772 40.800 0.027 0.000 0.948 8 D HN 0.676 nan 8.370 nan 0.000 0.460 9 Q N -0.182 119.661 119.800 0.072 0.000 2.172 9 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 9 Q C 1.830 177.881 176.000 0.086 0.000 0.964 9 Q CA 1.355 57.201 55.803 0.071 0.000 0.855 9 Q CB 0.218 28.983 28.738 0.045 0.000 0.918 9 Q HN 0.284 nan 8.270 nan 0.000 0.444 10 S N -1.359 114.396 115.700 0.092 0.000 2.511 10 S HA 0.015 4.485 4.470 0.000 0.000 0.214 10 S C 1.416 176.065 174.600 0.081 0.000 0.997 10 S CA -0.461 57.780 58.200 0.067 0.000 0.908 10 S CB -0.251 62.972 63.200 0.038 0.000 0.803 10 S HN 0.388 nan 8.310 nan 0.000 0.504 11 F N 3.342 123.288 119.950 -0.007 0.000 2.065 11 F HA -0.161 4.366 4.527 0.000 0.000 0.298 11 F C 2.430 178.232 175.800 0.003 0.000 1.112 11 F CA 2.006 59.983 58.000 -0.038 0.000 1.212 11 F CB -0.630 38.329 39.000 -0.069 0.000 0.975 11 F HN 0.217 nan 8.300 nan 0.000 0.476 12 S N 0.227 116.068 115.700 0.235 0.000 2.368 12 S HA -0.179 4.291 4.470 0.000 0.000 0.225 12 S C 2.263 176.868 174.600 0.009 0.000 1.030 12 S CA 1.058 59.369 58.200 0.186 0.000 0.999 12 S CB -0.880 62.474 63.200 0.257 0.000 0.844 12 S HN 0.544 nan 8.310 nan 0.000 0.459 13 A N 1.798 124.621 122.820 0.004 0.000 1.898 13 A HA -0.102 4.218 4.320 0.000 0.000 0.216 13 A C 2.005 179.539 177.584 -0.083 0.000 1.181 13 A CA 1.169 53.191 52.037 -0.025 0.000 0.620 13 A CB -0.418 18.580 19.000 -0.004 0.000 0.819 13 A HN 0.364 nan 8.150 nan 0.000 0.442 14 E N -0.211 119.905 120.200 -0.140 0.000 2.268 14 E HA -0.106 4.244 4.350 0.000 0.000 0.195 14 E C 1.536 177.987 176.600 -0.248 0.000 0.995 14 E CA 1.582 57.872 56.400 -0.182 0.000 0.836 14 E CB -0.402 29.176 29.700 -0.203 0.000 0.763 14 E HN 0.797 nan 8.360 nan 0.000 0.491 15 T N -2.193 112.157 114.554 -0.340 0.000 3.134 15 T HA 0.113 4.463 4.350 0.000 0.000 0.260 15 T C 1.560 176.170 174.700 -0.150 0.000 1.027 15 T CA 0.362 62.266 62.100 -0.326 0.000 0.913 15 T CB 0.146 68.671 68.868 -0.573 0.000 1.046 15 T HN 0.026 nan 8.240 nan 0.000 0.553 16 S N 0.560 116.202 115.700 -0.096 0.000 2.496 16 S HA 0.154 4.625 4.470 0.000 0.000 0.224 16 S C 0.466 175.050 174.600 -0.027 0.000 0.996 16 S CA -0.289 57.891 58.200 -0.034 0.000 0.927 16 S CB -0.128 63.064 63.200 -0.014 0.000 0.774 16 S HN 0.631 nan 8.310 nan 0.000 0.524 17 E N 0.717 120.893 120.200 -0.040 0.000 2.248 17 E HA 0.546 4.896 4.350 0.000 0.000 0.267 17 E C 0.383 176.965 176.600 -0.029 0.000 0.877 17 E CA -0.432 55.951 56.400 -0.028 0.000 0.759 17 E CB 1.836 31.521 29.700 -0.025 0.000 1.182 17 E HN 0.385 nan 8.360 nan 0.000 0.418 18 G N 0.921 109.710 108.800 -0.017 0.000 2.645 18 G HA2 -0.265 3.696 3.960 0.000 0.000 0.246 18 G HA3 -0.265 3.696 3.960 0.000 0.000 0.246 18 G C -0.392 174.499 174.900 -0.014 0.000 1.322 18 G CA -0.415 44.677 45.100 -0.012 0.000 0.898 18 G HN 0.406 nan 8.290 nan 0.000 0.573 19 V N 0.221 120.130 119.914 -0.008 0.000 2.432 19 V HA 0.551 4.672 4.120 0.000 0.000 0.275 19 V C 0.602 176.682 176.094 -0.022 0.000 1.043 19 V CA -0.311 61.986 62.300 -0.006 0.000 0.925 19 V CB 1.119 32.955 31.823 0.022 0.000 0.985 19 V HN 0.916 nan 8.190 nan 0.000 0.466 20 V N 5.915 125.809 119.914 -0.034 0.000 2.709 20 V HA 0.467 4.587 4.120 0.000 0.000 0.308 20 V C -0.675 175.399 176.094 -0.033 0.000 1.062 20 V CA -0.692 61.577 62.300 -0.051 0.000 0.901 20 V CB 2.013 33.781 31.823 -0.092 0.000 1.003 20 V HN 0.675 nan 8.190 nan 0.000 0.425 21 L N 4.449 125.656 121.223 -0.027 0.000 2.287 21 L HA 0.898 5.238 4.340 0.000 0.000 0.287 21 L C 0.137 177.006 176.870 -0.001 0.000 1.022 21 L CA -0.086 54.752 54.840 -0.003 0.000 0.814 21 L CB 1.035 43.092 42.059 -0.002 0.000 1.217 21 L HN 0.807 nan 8.230 nan 0.000 0.420 22 A N 3.619 126.471 122.820 0.053 0.000 2.318 22 A HA 0.592 4.912 4.320 0.000 0.000 0.324 22 A C -1.197 176.479 177.584 0.152 0.000 1.170 22 A CA -0.576 51.510 52.037 0.082 0.000 0.810 22 A CB 0.777 19.884 19.000 0.178 0.000 1.198 22 A HN 0.691 nan 8.150 nan 0.000 0.484 23 D N 1.987 122.437 120.400 0.083 0.000 2.414 23 D HA 0.510 5.150 4.640 0.000 0.000 0.232 23 D C -1.310 175.087 176.300 0.160 0.000 1.070 23 D CA -0.154 53.940 54.000 0.156 0.000 0.839 23 D CB 0.218 41.061 40.800 0.072 0.000 1.079 23 D HN 0.259 nan 8.370 nan 0.000 0.521 24 F N 5.270 125.331 119.950 0.185 0.000 2.404 24 F HA 0.428 4.955 4.527 0.000 0.000 0.358 24 F C 0.182 176.148 175.800 0.278 0.000 1.120 24 F CA -0.741 57.360 58.000 0.169 0.000 1.144 24 F CB 0.604 39.630 39.000 0.043 0.000 1.133 24 F HN 0.306 nan 8.300 nan 0.000 0.495 25 W N 2.502 123.896 121.300 0.157 0.000 3.038 25 W HA 0.889 5.549 4.660 0.000 0.000 0.347 25 W C -2.076 174.523 176.519 0.134 0.000 1.219 25 W CA -2.001 55.426 57.345 0.138 0.000 1.142 25 W CB 1.401 30.921 29.460 0.100 0.000 1.484 25 W HN 0.625 nan 8.180 nan 0.000 0.586 26 A N 1.411 124.209 122.820 -0.037 0.000 2.566 26 A HA 0.603 4.923 4.320 0.000 0.000 0.297 26 A C -2.404 175.143 177.584 -0.061 0.000 1.059 26 A CA -1.144 50.671 52.037 -0.370 0.000 0.691 26 A CB 1.643 20.642 19.000 -0.003 0.000 1.282 26 A HN 0.232 nan 8.150 nan 0.000 0.401 27 P HA -0.161 nan 4.420 nan 0.000 0.217 27 P C 1.259 178.680 177.300 0.202 0.000 1.148 27 P CA 1.669 64.860 63.100 0.151 0.000 0.828 27 P CB 0.034 31.781 31.700 0.079 0.000 0.783 28 W N -0.403 120.881 121.300 -0.027 0.000 2.425 28 W HA -0.098 4.562 4.660 -0.000 0.000 0.277 28 W C 0.456 176.990 176.519 0.026 0.000 1.231 28 W CA 0.541 57.884 57.345 -0.004 0.000 1.248 28 W CB -0.494 28.949 29.460 -0.029 0.000 1.117 28 W HN -0.127 nan 8.180 nan 0.000 0.568 29 C N 2.729 122.013 119.300 -0.026 0.000 2.158 29 C HA 0.446 4.906 4.460 0.000 0.000 0.350 29 C C 2.233 177.198 174.990 -0.042 0.000 1.064 29 C CA 0.181 59.070 59.018 -0.216 0.000 1.507 29 C CB -1.149 26.588 27.740 -0.004 0.000 1.934 29 C HN 0.566 nan 8.230 nan 0.000 0.479 30 G N 6.307 115.042 108.800 -0.108 0.000 2.606 30 G HA2 -0.220 3.740 3.960 0.000 0.000 0.221 30 G HA3 -0.220 3.740 3.960 0.000 0.000 0.221 30 G C -0.532 174.365 174.900 -0.004 0.000 1.152 30 G CA 1.306 46.387 45.100 -0.032 0.000 0.765 30 G HN 0.609 nan 8.290 nan 0.000 0.595 31 P HA -0.087 nan 4.420 nan 0.000 0.219 31 P C 2.277 179.644 177.300 0.112 0.000 1.146 31 P CA 1.876 64.981 63.100 0.010 0.000 0.808 31 P CB -0.144 31.565 31.700 0.014 0.000 0.779 32 S N -0.863 114.935 115.700 0.163 0.000 2.428 32 S HA -0.067 4.403 4.470 0.000 0.000 0.230 32 S C 1.775 176.522 174.600 0.245 0.000 1.014 32 S CA 0.772 59.132 58.200 0.266 0.000 0.957 32 S CB -0.712 62.709 63.200 0.368 0.000 0.784 32 S HN 0.134 nan 8.310 nan 0.000 0.499 33 K N 0.407 120.925 120.400 0.197 0.000 2.217 33 K HA 0.148 4.468 4.320 0.000 0.000 0.202 33 K C 1.948 178.546 176.600 -0.004 0.000 1.051 33 K CA 0.874 57.205 56.287 0.073 0.000 0.952 33 K CB -0.233 32.335 32.500 0.114 0.000 0.736 33 K HN 0.378 nan 8.250 nan 0.000 0.453 34 M N 0.791 120.416 119.600 0.041 0.000 2.267 34 M HA -0.132 4.348 4.480 0.000 0.000 0.263 34 M C 1.882 178.299 176.300 0.195 0.000 1.063 34 M CA 1.189 56.513 55.300 0.039 0.000 1.090 34 M CB -0.609 31.911 32.600 -0.134 0.000 1.392 34 M HN 0.107 nan 8.290 nan 0.000 0.422 35 I N 0.041 120.726 120.570 0.191 0.000 2.614 35 I HA -0.174 3.996 4.170 0.000 0.000 0.258 35 I C 2.531 178.637 176.117 -0.019 0.000 1.189 35 I CA 0.979 62.350 61.300 0.118 0.000 1.462 35 I CB -1.399 36.635 38.000 0.056 0.000 1.092 35 I HN 0.163 nan 8.210 nan 0.000 0.442 36 A N 2.363 125.119 122.820 -0.108 0.000 1.858 36 A HA -0.114 4.206 4.320 0.000 0.000 0.216 36 A C 0.186 177.716 177.584 -0.091 0.000 1.190 36 A CA 1.640 53.574 52.037 -0.172 0.000 0.617 36 A CB -2.052 16.785 19.000 -0.272 0.000 0.827 36 A HN 0.297 nan 8.150 nan 0.000 0.443 37 P HA -0.104 nan 4.420 nan 0.000 0.218 37 P C 1.612 178.906 177.300 -0.011 0.000 1.148 37 P CA 1.474 64.559 63.100 -0.024 0.000 0.822 37 P CB -0.318 31.379 31.700 -0.004 0.000 0.784 38 V N 0.321 120.240 119.914 0.009 0.000 2.295 38 V HA -0.231 3.889 4.120 0.000 0.000 0.246 38 V C 2.732 178.810 176.094 -0.027 0.000 1.049 38 V CA 1.657 63.958 62.300 0.002 0.000 1.024 38 V CB -1.374 30.450 31.823 0.001 0.000 0.648 38 V HN 0.026 nan 8.190 nan 0.000 0.447 39 L N -0.218 120.978 121.223 -0.044 0.000 2.083 39 L HA -0.131 4.209 4.340 0.000 0.000 0.209 39 L C 2.738 179.581 176.870 -0.046 0.000 1.083 39 L CA 1.304 56.112 54.840 -0.053 0.000 0.752 39 L CB -0.773 41.240 42.059 -0.077 0.000 0.899 39 L HN 0.352 nan 8.230 nan 0.000 0.433 40 E N 0.417 120.589 120.200 -0.046 0.000 2.110 40 E HA -0.210 4.140 4.350 0.000 0.000 0.193 40 E C 1.971 178.556 176.600 -0.026 0.000 0.988 40 E CA 1.081 57.459 56.400 -0.037 0.000 0.804 40 E CB -0.135 29.543 29.700 -0.037 0.000 0.745 40 E HN 0.593 nan 8.360 nan 0.000 0.458 41 E N 0.691 120.878 120.200 -0.021 0.000 2.072 41 E HA -0.054 4.296 4.350 0.000 0.000 0.190 41 E C 2.359 178.949 176.600 -0.016 0.000 0.982 41 E CA 0.341 56.732 56.400 -0.015 0.000 0.803 41 E CB -0.059 29.636 29.700 -0.008 0.000 0.755 41 E HN 0.163 nan 8.360 nan 0.000 0.453 42 L N 0.980 122.191 121.223 -0.020 0.000 2.079 42 L HA -0.236 4.104 4.340 0.000 0.000 0.210 42 L C 2.281 179.139 176.870 -0.019 0.000 1.081 42 L CA 1.308 56.136 54.840 -0.020 0.000 0.752 42 L CB -0.305 41.739 42.059 -0.025 0.000 0.896 42 L HN 0.158 nan 8.230 nan 0.000 0.433 43 D N -0.489 119.897 120.400 -0.023 0.000 2.117 43 D HA -0.200 4.440 4.640 0.000 0.000 0.198 43 D C 2.257 178.546 176.300 -0.017 0.000 0.982 43 D CA 1.185 55.172 54.000 -0.021 0.000 0.828 43 D CB 0.109 40.893 40.800 -0.026 0.000 0.967 43 D HN 0.267 nan 8.370 nan 0.000 0.464 44 Q N -0.118 119.672 119.800 -0.016 0.000 2.135 44 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 44 Q C 2.029 178.023 176.000 -0.011 0.000 0.981 44 Q CA 1.251 57.046 55.803 -0.013 0.000 0.856 44 Q CB -0.073 28.658 28.738 -0.012 0.000 0.902 44 Q HN 0.447 nan 8.270 nan 0.000 0.425 45 E N 0.153 120.346 120.200 -0.011 0.000 2.170 45 E HA -0.052 4.299 4.350 0.000 0.000 0.191 45 E C 1.191 177.786 176.600 -0.009 0.000 0.981 45 E CA 0.804 57.198 56.400 -0.009 0.000 0.830 45 E CB 0.378 30.072 29.700 -0.009 0.000 0.775 45 E HN 0.389 nan 8.360 nan 0.000 0.470 46 M N -3.738 115.856 119.600 -0.010 0.000 3.340 46 M HA 0.398 4.878 4.480 0.000 0.000 0.471 46 M C 0.961 177.255 176.300 -0.010 0.000 1.550 46 M CA -0.031 55.264 55.300 -0.008 0.000 0.754 46 M CB 0.720 33.317 32.600 -0.006 0.000 1.485 46 M HN -0.046 nan 8.290 nan 0.000 0.530 47 G N 0.857 109.650 108.800 -0.012 0.000 2.498 47 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 47 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 47 G C 0.844 175.736 174.900 -0.013 0.000 1.119 47 G CA 0.928 46.019 45.100 -0.014 0.000 0.766 47 G HN 0.453 nan 8.290 nan 0.000 0.552 48 D N 0.088 120.482 120.400 -0.010 0.000 2.317 48 D HA 0.054 4.694 4.640 0.000 0.000 0.211 48 D C 2.140 178.435 176.300 -0.008 0.000 0.966 48 D CA 0.720 54.715 54.000 -0.009 0.000 0.876 48 D CB 0.203 40.999 40.800 -0.007 0.000 0.927 48 D HN 0.344 nan 8.370 nan 0.000 0.519 49 K N -0.734 119.662 120.400 -0.007 0.000 2.412 49 K HA 0.195 4.516 4.320 0.000 0.000 0.202 49 K C 0.002 176.600 176.600 -0.003 0.000 1.102 49 K CA -0.215 56.070 56.287 -0.003 0.000 1.027 49 K CB 1.598 34.098 32.500 0.000 0.000 0.931 49 K HN -0.083 nan 8.250 nan 0.000 0.557 50 L N 1.296 122.514 121.223 -0.008 0.000 2.410 50 L HA 0.364 4.704 4.340 0.000 0.000 0.270 50 L C -1.415 175.442 176.870 -0.021 0.000 0.983 50 L CA -0.537 54.297 54.840 -0.011 0.000 0.822 50 L CB 1.678 43.733 42.059 -0.007 0.000 1.285 50 L HN -0.201 nan 8.230 nan 0.000 0.409 51 K N 5.371 125.753 120.400 -0.030 0.000 2.185 51 K HA 0.620 4.940 4.320 0.000 0.000 0.269 51 K C -1.302 175.269 176.600 -0.048 0.000 0.987 51 K CA -0.484 55.777 56.287 -0.042 0.000 0.865 51 K CB 0.928 33.395 32.500 -0.055 0.000 1.090 51 K HN 0.692 nan 8.250 nan 0.000 0.450 52 I N 4.397 124.938 120.570 -0.048 0.000 2.378 52 I HA 0.276 4.446 4.170 0.000 0.000 0.291 52 I C -0.866 175.216 176.117 -0.059 0.000 0.992 52 I CA -1.160 60.111 61.300 -0.048 0.000 1.154 52 I CB 1.986 39.962 38.000 -0.040 0.000 1.315 52 I HN 0.270 nan 8.210 nan 0.000 0.448 53 V N 6.514 126.387 119.914 -0.067 0.000 2.487 53 V HA 0.384 4.504 4.120 0.000 0.000 0.298 53 V C -0.201 175.881 176.094 -0.020 0.000 1.028 53 V CA -0.850 61.406 62.300 -0.074 0.000 0.860 53 V CB 1.832 33.544 31.823 -0.186 0.000 0.991 53 V HN 0.642 nan 8.190 nan 0.000 0.427 54 K N 4.217 124.629 120.400 0.020 0.000 2.123 54 K HA 0.752 5.072 4.320 0.000 0.000 0.259 54 K C -1.033 175.650 176.600 0.138 0.000 0.960 54 K CA -0.678 55.664 56.287 0.092 0.000 0.872 54 K CB 2.710 35.269 32.500 0.099 0.000 1.079 54 K HN 0.609 nan 8.250 nan 0.000 0.440 55 I N 1.682 122.323 120.570 0.118 0.000 2.500 55 I HA 0.104 4.274 4.170 0.000 0.000 0.286 55 I C -1.381 174.673 176.117 -0.104 0.000 1.063 55 I CA -0.618 60.661 61.300 -0.034 0.000 1.062 55 I CB 1.482 39.287 38.000 -0.325 0.000 1.223 55 I HN 0.553 nan 8.210 nan 0.000 0.435 56 D N 6.639 126.909 120.400 -0.216 0.000 2.344 56 D HA 0.064 4.704 4.640 0.000 0.000 0.253 56 D C 1.149 177.230 176.300 -0.365 0.000 1.255 56 D CA -0.131 53.480 54.000 -0.649 0.000 0.894 56 D CB 1.460 41.912 40.800 -0.581 0.000 1.067 56 D HN 0.412 nan 8.370 nan 0.000 0.492 57 V N 1.284 121.021 119.914 -0.295 0.000 3.041 57 V HA -0.034 4.086 4.120 0.000 0.000 0.260 57 V C 1.281 177.285 176.094 -0.150 0.000 1.105 57 V CA 0.836 63.058 62.300 -0.130 0.000 1.125 57 V CB -0.135 31.690 31.823 0.004 0.000 0.730 57 V HN 0.243 nan 8.190 nan 0.000 0.479 58 D N 0.973 121.247 120.400 -0.210 0.000 2.183 58 D HA -0.069 4.571 4.640 0.000 0.000 0.203 58 D C 2.098 178.302 176.300 -0.160 0.000 0.969 58 D CA 1.310 55.195 54.000 -0.193 0.000 0.842 58 D CB 0.014 40.697 40.800 -0.195 0.000 0.957 58 D HN 0.517 nan 8.370 nan 0.000 0.484 59 E N 0.077 120.180 120.200 -0.162 0.000 2.452 59 E HA 0.097 4.447 4.350 0.000 0.000 0.197 59 E C 0.009 176.557 176.600 -0.087 0.000 1.022 59 E CA 0.201 56.535 56.400 -0.110 0.000 0.890 59 E CB 0.274 29.916 29.700 -0.096 0.000 0.918 59 E HN 0.243 nan 8.360 nan 0.000 0.496 60 N N 1.352 119.994 118.700 -0.098 0.000 2.752 60 N HA 0.038 4.778 4.740 0.000 0.000 0.260 60 N C 0.345 175.817 175.510 -0.063 0.000 1.562 60 N CA -0.001 53.007 53.050 -0.071 0.000 0.788 60 N CB 1.487 39.928 38.487 -0.076 0.000 1.192 60 N HN -0.072 nan 8.380 nan 0.000 0.503 61 Q N 0.754 120.521 119.800 -0.055 0.000 2.432 61 Q HA 0.053 4.393 4.340 0.000 0.000 0.205 61 Q C 1.600 177.589 176.000 -0.018 0.000 0.945 61 Q CA 1.094 56.870 55.803 -0.045 0.000 0.924 61 Q CB 0.276 28.976 28.738 -0.064 0.000 1.016 61 Q HN 0.521 nan 8.270 nan 0.000 0.503 62 E N -1.326 118.868 120.200 -0.009 0.000 2.106 62 E HA -0.134 4.217 4.350 0.000 0.000 0.192 62 E C 1.086 177.711 176.600 0.042 0.000 0.984 62 E CA 1.487 57.894 56.400 0.011 0.000 0.806 62 E CB 0.202 29.911 29.700 0.016 0.000 0.750 62 E HN 0.358 nan 8.360 nan 0.000 0.458 63 T N 0.350 114.928 114.554 0.039 0.000 2.857 63 T HA -0.047 4.304 4.350 0.000 0.000 0.266 63 T C 1.805 176.627 174.700 0.204 0.000 1.048 63 T CA 0.962 63.111 62.100 0.082 0.000 1.139 63 T CB -0.158 68.593 68.868 -0.195 0.000 0.874 63 T HN 0.284 nan 8.240 nan 0.000 0.455 64 A N 1.453 124.364 122.820 0.152 0.000 1.908 64 A HA 0.075 4.396 4.320 0.000 0.000 0.218 64 A C 2.601 180.193 177.584 0.013 0.000 1.181 64 A CA 1.879 53.961 52.037 0.075 0.000 0.627 64 A CB -1.330 17.695 19.000 0.041 0.000 0.818 64 A HN 0.507 nan 8.150 nan 0.000 0.445 65 G N -0.549 108.265 108.800 0.023 0.000 2.422 65 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 65 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 65 G C 1.637 176.531 174.900 -0.010 0.000 1.146 65 G CA 1.032 46.129 45.100 -0.005 0.000 0.769 65 G HN 0.576 nan 8.290 nan 0.000 0.547 66 K N -0.904 119.512 120.400 0.027 0.000 2.288 66 K HA 0.047 4.367 4.320 0.000 0.000 0.201 66 K C 1.097 177.547 176.600 -0.250 0.000 1.048 66 K CA 0.566 56.810 56.287 -0.072 0.000 0.956 66 K CB -0.019 32.469 32.500 -0.020 0.000 0.746 66 K HN 0.495 nan 8.250 nan 0.000 0.461 67 Y N -0.514 119.758 120.300 -0.046 0.000 2.584 67 Y HA 0.193 4.743 4.550 0.000 0.000 0.254 67 Y C 1.139 176.948 175.900 -0.153 0.000 1.177 67 Y CA -0.069 57.987 58.100 -0.073 0.000 1.216 67 Y CB 1.186 39.613 38.460 -0.056 0.000 1.172 67 Y HN 0.133 nan 8.280 nan 0.000 0.529 68 G N 0.699 109.469 108.800 -0.050 0.000 2.203 68 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 68 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 68 G C -0.016 174.815 174.900 -0.115 0.000 1.012 68 G CA 0.323 45.380 45.100 -0.072 0.000 0.749 68 G HN 0.134 nan 8.290 nan 0.000 0.512 69 V N 1.545 121.335 119.914 -0.205 0.000 2.450 69 V HA 0.195 4.315 4.120 0.000 0.000 0.281 69 V C 1.508 177.524 176.094 -0.130 0.000 1.019 69 V CA 0.557 62.694 62.300 -0.271 0.000 1.062 69 V CB 1.132 32.619 31.823 -0.559 0.000 0.979 69 V HN 0.332 nan 8.190 nan 0.000 0.477 70 M N 3.083 122.634 119.600 -0.082 0.000 2.461 70 M HA 0.199 4.679 4.480 0.000 0.000 0.255 70 M C 0.669 176.970 176.300 0.002 0.000 1.137 70 M CA 0.419 55.700 55.300 -0.032 0.000 1.086 70 M CB 0.044 32.631 32.600 -0.022 0.000 1.356 70 M HN 0.816 nan 8.290 nan 0.000 0.487 71 S N 0.791 116.495 115.700 0.008 0.000 2.615 71 S HA 0.832 5.302 4.470 0.000 0.000 0.269 71 S C -0.745 173.900 174.600 0.074 0.000 1.161 71 S CA -1.086 57.148 58.200 0.057 0.000 0.817 71 S CB 2.041 65.275 63.200 0.056 0.000 1.131 71 S HN 0.271 nan 8.310 nan 0.000 0.467 72 I N -1.445 119.199 120.570 0.123 0.000 2.647 72 I HA 0.752 4.922 4.170 0.000 0.000 0.295 72 I C -2.938 173.274 176.117 0.158 0.000 1.078 72 I CA -2.543 58.857 61.300 0.167 0.000 1.048 72 I CB 2.293 40.428 38.000 0.224 0.000 1.239 72 I HN 0.478 nan 8.210 nan 0.000 0.421 73 P HA 0.394 nan 4.420 nan 0.000 0.278 73 P C -0.763 176.633 177.300 0.160 0.000 1.258 73 P CA -0.155 63.075 63.100 0.217 0.000 0.811 73 P CB 1.428 33.265 31.700 0.229 0.000 1.063 74 T N 1.303 115.970 114.554 0.188 0.000 2.921 74 T HA 0.505 4.855 4.350 0.000 0.000 0.297 74 T C -0.603 174.234 174.700 0.229 0.000 1.013 74 T CA -0.252 61.919 62.100 0.117 0.000 0.990 74 T CB 0.760 69.606 68.868 -0.036 0.000 1.023 74 T HN 0.106 nan 8.240 nan 0.000 0.447 75 L N 3.110 124.428 121.223 0.158 0.000 2.334 75 L HA 0.701 5.041 4.340 0.000 0.000 0.276 75 L C -0.748 176.214 176.870 0.152 0.000 1.014 75 L CA -0.508 54.441 54.840 0.181 0.000 0.815 75 L CB 1.497 43.613 42.059 0.095 0.000 1.268 75 L HN 0.488 nan 8.230 nan 0.000 0.428 76 L N 2.562 123.899 121.223 0.191 0.000 2.362 76 L HA 0.698 5.038 4.340 0.000 0.000 0.271 76 L C -0.890 176.032 176.870 0.087 0.000 1.002 76 L CA -1.037 53.889 54.840 0.144 0.000 0.818 76 L CB 2.256 44.448 42.059 0.221 0.000 1.298 76 L HN 0.179 nan 8.230 nan 0.000 0.420 77 V N 3.542 123.477 119.914 0.034 0.000 2.427 77 V HA 0.490 4.610 4.120 0.000 0.000 0.286 77 V C -0.227 175.832 176.094 -0.057 0.000 1.034 77 V CA -0.464 61.825 62.300 -0.019 0.000 0.893 77 V CB 1.681 33.477 31.823 -0.045 0.000 0.982 77 V HN 0.416 nan 8.190 nan 0.000 0.452 78 L N 4.199 125.391 121.223 -0.052 0.000 2.370 78 L HA 0.711 5.051 4.340 0.000 0.000 0.266 78 L C -0.441 176.387 176.870 -0.071 0.000 1.002 78 L CA -0.635 54.175 54.840 -0.051 0.000 0.818 78 L CB 1.919 43.978 42.059 -0.001 0.000 1.325 78 L HN 0.507 nan 8.230 nan 0.000 0.418 79 K N 1.484 121.842 120.400 -0.069 0.000 2.450 79 K HA 0.427 4.747 4.320 0.000 0.000 0.257 79 K C -0.835 175.758 176.600 -0.013 0.000 0.953 79 K CA -0.208 56.056 56.287 -0.038 0.000 0.844 79 K CB 0.691 33.171 32.500 -0.034 0.000 1.103 79 K HN 0.526 nan 8.250 nan 0.000 0.429 80 D N 4.072 124.468 120.400 -0.007 0.000 2.708 80 D HA -0.203 4.437 4.640 0.000 0.000 0.236 80 D C 0.578 176.882 176.300 0.007 0.000 1.146 80 D CA 1.978 55.977 54.000 -0.001 0.000 0.662 80 D CB -1.103 39.700 40.800 0.005 0.000 1.059 80 D HN 1.065 nan 8.370 nan 0.000 0.428 81 G N 0.023 108.828 108.800 0.008 0.000 2.176 81 G HA2 -0.346 3.615 3.960 0.000 0.000 0.253 81 G HA3 -0.346 3.615 3.960 0.000 0.000 0.253 81 G C 0.074 175.012 174.900 0.064 0.000 0.979 81 G CA 0.516 45.638 45.100 0.037 0.000 0.641 81 G HN 0.599 nan 8.290 nan 0.000 0.530 82 E N 0.414 120.637 120.200 0.038 0.000 2.166 82 E HA 0.530 4.880 4.350 0.000 0.000 0.275 82 E C 0.318 176.938 176.600 0.033 0.000 0.941 82 E CA -0.807 55.617 56.400 0.040 0.000 0.784 82 E CB 1.459 31.169 29.700 0.017 0.000 1.115 82 E HN 0.083 nan 8.360 nan 0.000 0.399 83 V N 5.647 125.603 119.914 0.070 0.000 2.485 83 V HA -0.018 4.102 4.120 0.000 0.000 0.287 83 V C 1.111 177.199 176.094 -0.010 0.000 1.022 83 V CA 0.317 62.652 62.300 0.058 0.000 1.067 83 V CB 0.843 32.739 31.823 0.121 0.000 0.967 83 V HN 0.715 nan 8.190 nan 0.000 0.479 84 V N 0.926 120.784 119.914 -0.093 0.000 3.604 84 V HA 0.509 4.629 4.120 0.000 0.000 0.277 84 V C 0.373 176.399 176.094 -0.114 0.000 1.399 84 V CA 0.244 62.443 62.300 -0.168 0.000 1.034 84 V CB 0.356 31.919 31.823 -0.434 0.000 0.824 84 V HN 0.730 nan 8.190 nan 0.000 0.439 85 E N 0.341 120.501 120.200 -0.067 0.000 2.390 85 E HA 0.623 4.973 4.350 0.000 0.000 0.277 85 E C -1.296 175.321 176.600 0.028 0.000 0.939 85 E CA -0.233 56.177 56.400 0.017 0.000 0.769 85 E CB 2.413 32.145 29.700 0.054 0.000 1.251 85 E HN 0.255 nan 8.360 nan 0.000 0.450 86 T N 0.656 115.230 114.554 0.035 0.000 2.886 86 T HA 0.445 4.795 4.350 0.000 0.000 0.292 86 T C -0.743 173.974 174.700 0.028 0.000 1.012 86 T CA -0.626 61.494 62.100 0.033 0.000 0.982 86 T CB 1.544 70.424 68.868 0.021 0.000 1.018 86 T HN 0.241 nan 8.240 nan 0.000 0.451 87 S N 2.450 118.168 115.700 0.029 0.000 2.774 87 S HA 0.554 5.024 4.470 0.000 0.000 0.297 87 S C -0.693 173.922 174.600 0.025 0.000 1.143 87 S CA -0.528 57.684 58.200 0.020 0.000 1.090 87 S CB 0.377 63.584 63.200 0.011 0.000 1.019 87 S HN 0.491 nan 8.310 nan 0.000 0.482 88 V N 4.984 124.911 119.914 0.022 0.000 2.407 88 V HA 0.860 4.980 4.120 0.000 0.000 0.278 88 V C 0.970 177.091 176.094 0.045 0.000 1.037 88 V CA 0.799 63.117 62.300 0.031 0.000 0.900 88 V CB 0.397 32.233 31.823 0.021 0.000 0.983 88 V HN 1.303 nan 8.190 nan 0.000 0.459 89 G N 4.259 113.101 108.800 0.070 0.000 2.655 89 G HA2 -0.128 3.832 3.960 0.000 0.000 0.680 89 G HA3 -0.128 3.832 3.960 0.000 0.000 0.680 89 G C -0.765 174.210 174.900 0.124 0.000 1.302 89 G CA -0.567 44.595 45.100 0.103 0.000 0.872 89 G HN 0.880 nan 8.290 nan 0.000 0.540 90 F N 1.439 121.408 119.950 0.033 0.000 2.529 90 F HA 0.600 5.127 4.527 0.000 0.000 0.365 90 F C 0.806 176.620 175.800 0.023 0.000 1.102 90 F CA 0.446 58.462 58.000 0.028 0.000 1.271 90 F CB 0.529 39.540 39.000 0.018 0.000 1.120 90 F HN 0.479 nan 8.300 nan 0.000 0.579 91 K N 7.255 127.144 120.400 -0.851 0.000 2.422 91 K HA 0.419 4.739 4.320 0.000 0.000 0.251 91 K C -2.606 173.444 176.600 -0.917 0.000 0.933 91 K CA -1.935 53.979 56.287 -0.623 0.000 0.798 91 K CB 2.165 34.497 32.500 -0.279 0.000 1.238 91 K HN 0.332 nan 8.250 nan 0.000 0.428 92 P HA 0.061 nan 4.420 nan 0.000 0.276 92 P C 0.264 177.461 177.300 -0.171 0.000 1.261 92 P CA -0.372 62.589 63.100 -0.232 0.000 0.800 92 P CB 0.861 32.563 31.700 0.002 0.000 1.066 93 K N 0.778 121.127 120.400 -0.085 0.000 2.077 93 K HA -0.255 4.065 4.320 0.000 0.000 0.213 93 K C 1.765 178.336 176.600 -0.047 0.000 1.051 93 K CA 1.973 58.226 56.287 -0.058 0.000 0.929 93 K CB -0.255 32.233 32.500 -0.019 0.000 0.715 93 K HN 0.519 nan 8.250 nan 0.000 0.451 94 E N 0.763 120.944 120.200 -0.032 0.000 2.051 94 E HA -0.202 4.148 4.350 0.000 0.000 0.192 94 E C 1.771 178.354 176.600 -0.029 0.000 0.991 94 E CA 1.498 57.885 56.400 -0.022 0.000 0.799 94 E CB -0.272 29.422 29.700 -0.010 0.000 0.748 94 E HN 0.367 nan 8.360 nan 0.000 0.449 95 A N 1.666 124.460 122.820 -0.043 0.000 1.908 95 A HA -0.118 4.202 4.320 0.000 0.000 0.218 95 A C 2.571 180.129 177.584 -0.044 0.000 1.181 95 A CA 1.557 53.567 52.037 -0.044 0.000 0.627 95 A CB -0.717 18.245 19.000 -0.063 0.000 0.818 95 A HN 0.334 nan 8.150 nan 0.000 0.445 96 L N -1.305 119.879 121.223 -0.064 0.000 2.072 96 L HA -0.205 4.135 4.340 0.000 0.000 0.205 96 L C 2.862 179.721 176.870 -0.019 0.000 1.079 96 L CA 1.651 56.463 54.840 -0.047 0.000 0.752 96 L CB -0.608 41.409 42.059 -0.071 0.000 0.906 96 L HN 0.557 nan 8.230 nan 0.000 0.436 97 Q N 0.459 120.246 119.800 -0.023 0.000 2.077 97 Q HA -0.303 4.038 4.340 0.000 0.000 0.206 97 Q C 2.168 178.165 176.000 -0.004 0.000 0.989 97 Q CA 2.235 58.031 55.803 -0.011 0.000 0.853 97 Q CB -0.057 28.672 28.738 -0.014 0.000 0.907 97 Q HN 0.439 nan 8.270 nan 0.000 0.418 98 E N -0.128 120.067 120.200 -0.008 0.000 2.077 98 E HA -0.216 4.134 4.350 0.000 0.000 0.193 98 E C 2.040 178.643 176.600 0.004 0.000 0.989 98 E CA 1.140 57.536 56.400 -0.007 0.000 0.800 98 E CB -0.156 29.537 29.700 -0.011 0.000 0.746 98 E HN 0.459 nan 8.360 nan 0.000 0.452 99 L N 0.497 121.732 121.223 0.021 0.000 2.012 99 L HA -0.212 4.129 4.340 0.000 0.000 0.210 99 L C 2.647 179.595 176.870 0.130 0.000 1.073 99 L CA 1.131 56.012 54.840 0.068 0.000 0.748 99 L CB -0.514 41.579 42.059 0.057 0.000 0.891 99 L HN 0.140 nan 8.230 nan 0.000 0.431 100 V N -0.059 119.907 119.914 0.087 0.000 2.343 100 V HA -0.253 3.867 4.120 0.000 0.000 0.247 100 V C 2.179 178.323 176.094 0.082 0.000 1.051 100 V CA 1.749 64.111 62.300 0.103 0.000 1.036 100 V CB -0.700 31.152 31.823 0.049 0.000 0.654 100 V HN 0.479 nan 8.190 nan 0.000 0.451 101 N N 0.452 119.166 118.700 0.024 0.000 2.223 101 N HA -0.145 4.596 4.740 0.000 0.000 0.185 101 N C 1.708 177.179 175.510 -0.065 0.000 1.016 101 N CA 1.048 54.091 53.050 -0.011 0.000 0.863 101 N CB -0.326 38.150 38.487 -0.017 0.000 0.983 101 N HN 0.525 nan 8.380 nan 0.000 0.429 102 K N -0.188 120.136 120.400 -0.128 0.000 2.442 102 K HA -0.081 4.240 4.320 0.000 0.000 0.199 102 K C 0.491 176.720 176.600 -0.618 0.000 1.044 102 K CA 0.868 56.951 56.287 -0.340 0.000 0.941 102 K CB -0.011 32.249 32.500 -0.400 0.000 0.759 102 K HN 0.447 nan 8.250 nan 0.000 0.472 103 H N -0.819 118.252 119.070 0.002 0.000 2.923 103 H HA 0.158 4.714 4.556 0.000 0.000 0.268 103 H C 0.127 175.456 175.328 0.001 0.000 1.148 103 H CA -0.266 55.784 56.048 0.003 0.000 1.146 103 H CB 0.626 30.392 29.762 0.006 0.000 1.607 103 H HN -0.044 nan 8.280 nan 0.000 0.566 104 L N 1.079 122.326 121.223 0.040 0.000 2.454 104 L HA 0.252 4.592 4.340 0.000 0.000 0.256 104 L C 0.863 177.739 176.870 0.010 0.000 1.136 104 L CA -0.018 54.839 54.840 0.028 0.000 0.804 104 L CB 0.746 42.814 42.059 0.014 0.000 1.181 104 L HN 0.177 nan 8.230 nan 0.000 0.469 105 L N 0.000 121.229 121.223 0.010 0.000 2.949 105 L HA 0.000 4.340 4.340 0.000 0.000 0.249 105 L CA 0.000 54.843 54.840 0.005 0.000 0.813 105 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502