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 3fz9_1_A DATA FIRST_RESID 5 DATA SEQUENCE GSRLEDAVKK TVAENPVVVY SKTWCSYSSE VKSLFKRLNV DPLVVELDEL DATA SEQUENCE GAQGPQIQKV LERLTGQHTV PNVFIGGKHI GGCTDTVKLY RKGELEPLLS DATA SEQUENCE EANAKK 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.998 3.960 0.063 0.000 0.244 5 G C 0.000 174.893 174.900 -0.012 0.000 0.946 5 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 6 S N 0.979 116.674 115.700 -0.009 0.000 2.406 6 S HA 0.055 4.563 4.470 0.063 0.000 0.228 6 S C 2.159 176.753 174.600 -0.011 0.000 1.020 6 S CA 1.383 59.577 58.200 -0.010 0.000 0.965 6 S CB -0.197 62.998 63.200 -0.008 0.000 0.798 6 S HN 0.371 nan 8.310 nan 0.000 0.488 7 R N 0.153 120.648 120.500 -0.009 0.000 2.092 7 R HA 0.135 4.513 4.340 0.063 0.000 0.231 7 R C 2.282 178.575 176.300 -0.012 0.000 1.119 7 R CA 1.197 57.291 56.100 -0.009 0.000 0.970 7 R CB -0.557 29.739 30.300 -0.006 0.000 0.864 7 R HN 0.370 nan 8.270 nan 0.000 0.440 8 L N 1.333 122.548 121.223 -0.013 0.000 2.056 8 L HA -0.122 4.256 4.340 0.063 0.000 0.207 8 L C 2.187 179.041 176.870 -0.027 0.000 1.078 8 L CA 1.794 56.624 54.840 -0.016 0.000 0.749 8 L CB -0.432 41.617 42.059 -0.016 0.000 0.901 8 L HN 0.139 nan 8.230 nan 0.000 0.433 9 E N -0.736 119.447 120.200 -0.029 0.000 2.085 9 E HA -0.318 4.070 4.350 0.063 0.000 0.194 9 E C 1.841 178.421 176.600 -0.033 0.000 0.994 9 E CA 1.661 58.040 56.400 -0.035 0.000 0.801 9 E CB -0.145 29.539 29.700 -0.026 0.000 0.743 9 E HN 0.651 nan 8.360 nan 0.000 0.453 10 D N -0.500 119.886 120.400 -0.023 0.000 2.144 10 D HA -0.134 4.544 4.640 0.063 0.000 0.199 10 D C 1.806 178.092 176.300 -0.024 0.000 0.984 10 D CA 1.586 55.574 54.000 -0.021 0.000 0.834 10 D CB -0.098 40.694 40.800 -0.014 0.000 0.955 10 D HN 0.292 nan 8.370 nan 0.000 0.465 11 A N -0.265 122.542 122.820 -0.022 0.000 1.898 11 A HA -0.072 4.286 4.320 0.063 0.000 0.216 11 A C 2.463 180.034 177.584 -0.021 0.000 1.181 11 A CA 1.339 53.365 52.037 -0.017 0.000 0.620 11 A CB -0.786 18.209 19.000 -0.008 0.000 0.819 11 A HN 0.206 nan 8.150 nan 0.000 0.442 12 V N 0.644 120.539 119.914 -0.032 0.000 2.287 12 V HA -0.272 3.886 4.120 0.063 0.000 0.248 12 V C 2.571 178.605 176.094 -0.100 0.000 1.053 12 V CA 2.226 64.494 62.300 -0.053 0.000 1.027 12 V CB -0.619 31.131 31.823 -0.122 0.000 0.646 12 V HN 0.425 nan 8.190 nan 0.000 0.447 13 K N 0.392 120.741 120.400 -0.084 0.000 2.063 13 K HA -0.197 4.161 4.320 0.063 0.000 0.208 13 K C 2.130 178.690 176.600 -0.068 0.000 1.048 13 K CA 1.565 57.805 56.287 -0.078 0.000 0.928 13 K CB -0.446 32.031 32.500 -0.038 0.000 0.713 13 K HN 0.466 nan 8.250 nan 0.000 0.442 14 K N 0.139 120.509 120.400 -0.049 0.000 2.057 14 K HA -0.082 4.276 4.320 0.063 0.000 0.207 14 K C 2.241 178.808 176.600 -0.055 0.000 1.049 14 K CA 1.689 57.951 56.287 -0.042 0.000 0.931 14 K CB -0.223 32.259 32.500 -0.030 0.000 0.714 14 K HN 0.119 nan 8.250 nan 0.000 0.440 15 T N 1.092 115.609 114.554 -0.061 0.000 2.684 15 T HA -0.148 4.240 4.350 0.063 0.000 0.267 15 T C 2.016 176.646 174.700 -0.117 0.000 1.036 15 T CA 1.787 63.841 62.100 -0.077 0.000 1.148 15 T CB -0.351 68.489 68.868 -0.047 0.000 0.863 15 T HN 0.241 nan 8.240 nan 0.000 0.436 16 V N 0.344 120.157 119.914 -0.168 0.000 2.667 16 V HA 0.201 4.359 4.120 0.063 0.000 0.252 16 V C 2.506 178.553 176.094 -0.078 0.000 1.065 16 V CA 1.239 63.422 62.300 -0.197 0.000 1.083 16 V CB -1.267 30.277 31.823 -0.466 0.000 0.692 16 V HN 0.421 nan 8.190 nan 0.000 0.468 17 A N 0.423 123.207 122.820 -0.061 0.000 1.970 17 A HA -0.030 4.328 4.320 0.063 0.000 0.216 17 A C 2.081 179.647 177.584 -0.031 0.000 1.170 17 A CA 1.397 53.417 52.037 -0.028 0.000 0.645 17 A CB -0.431 18.557 19.000 -0.020 0.000 0.816 17 A HN 0.654 nan 8.150 nan 0.000 0.447 18 E N 0.051 120.224 120.200 -0.044 0.000 2.371 18 E HA 0.019 4.407 4.350 0.063 0.000 0.194 18 E C -0.379 176.191 176.600 -0.049 0.000 1.012 18 E CA 0.124 56.498 56.400 -0.042 0.000 0.860 18 E CB 0.104 29.777 29.700 -0.045 0.000 0.811 18 E HN 0.482 nan 8.360 nan 0.000 0.502 19 N N 0.294 118.958 118.700 -0.061 0.000 2.296 19 N HA 0.136 4.913 4.740 0.063 0.000 0.294 19 N C -2.249 173.222 175.510 -0.064 0.000 1.033 19 N CA -1.378 51.628 53.050 -0.073 0.000 0.839 19 N CB 1.968 40.393 38.487 -0.103 0.000 1.395 19 N HN -0.220 nan 8.380 nan 0.000 0.479 20 P HA -0.094 nan 4.420 nan 0.000 0.216 20 P C 0.002 177.253 177.300 -0.082 0.000 1.153 20 P CA 1.138 64.202 63.100 -0.059 0.000 0.858 20 P CB 0.497 32.159 31.700 -0.063 0.000 0.789 21 V N -0.697 119.129 119.914 -0.148 0.000 2.623 21 V HA 0.290 4.448 4.120 0.063 0.000 0.304 21 V C -0.471 175.496 176.094 -0.213 0.000 1.054 21 V CA -0.735 61.428 62.300 -0.229 0.000 0.882 21 V CB 2.764 34.288 31.823 -0.498 0.000 1.002 21 V HN -0.364 nan 8.190 nan 0.000 0.424 22 V N 5.039 124.882 119.914 -0.118 0.000 2.540 22 V HA 0.574 4.731 4.120 0.063 0.000 0.302 22 V C -0.524 175.530 176.094 -0.066 0.000 1.035 22 V CA -0.656 61.552 62.300 -0.152 0.000 0.873 22 V CB 2.199 33.904 31.823 -0.196 0.000 0.992 22 V HN 0.593 nan 8.190 nan 0.000 0.428 23 V N 5.067 124.885 119.914 -0.160 0.000 2.349 23 V HA 0.399 4.557 4.120 0.063 0.000 0.284 23 V C -0.956 175.058 176.094 -0.134 0.000 1.014 23 V CA -0.765 61.517 62.300 -0.030 0.000 0.826 23 V CB 1.089 32.927 31.823 0.025 0.000 1.009 23 V HN 0.741 nan 8.190 nan 0.000 0.431 24 Y N 2.883 123.245 120.300 0.104 0.000 2.393 24 Y HA 0.498 5.081 4.550 0.055 0.000 0.338 24 Y C 0.894 176.807 175.900 0.022 0.000 1.029 24 Y CA 0.656 58.793 58.100 0.062 0.000 1.239 24 Y CB 1.424 39.943 38.460 0.098 0.000 1.170 24 Y HN 0.633 nan 8.280 nan 0.000 0.515 25 S N 3.253 119.007 115.700 0.089 0.000 2.667 25 S HA 0.720 5.228 4.470 0.063 0.000 0.292 25 S C -1.258 173.286 174.600 -0.094 0.000 1.126 25 S CA -0.956 57.233 58.200 -0.018 0.000 0.881 25 S CB 1.234 64.410 63.200 -0.040 0.000 1.132 25 S HN 0.606 nan 8.310 nan 0.000 0.492 26 K N 0.905 121.151 120.400 -0.257 0.000 2.427 26 K HA 0.321 4.679 4.320 0.063 0.000 0.252 26 K C 0.919 177.255 176.600 -0.439 0.000 0.931 26 K CA -0.445 55.587 56.287 -0.424 0.000 0.793 26 K CB 1.663 33.669 32.500 -0.823 0.000 1.211 26 K HN 0.795 nan 8.250 nan 0.000 0.426 27 T N -1.186 113.222 114.554 -0.244 0.000 2.803 27 T HA -0.144 4.244 4.350 0.063 0.000 0.269 27 T C 1.437 176.113 174.700 -0.039 0.000 1.052 27 T CA 0.978 63.028 62.100 -0.082 0.000 1.136 27 T CB -0.245 68.645 68.868 0.037 0.000 0.864 27 T HN 0.842 nan 8.240 nan 0.000 0.467 28 W N 0.607 121.928 121.300 0.035 0.000 2.905 28 W HA 0.386 5.115 4.660 0.114 0.000 0.251 28 W C 0.693 177.231 176.519 0.031 0.000 1.305 28 W CA -1.011 56.351 57.345 0.028 0.000 1.465 28 W CB -1.176 28.301 29.460 0.029 0.000 1.122 28 W HN 0.249 nan 8.180 nan 0.000 0.659 29 C N 4.853 123.949 119.300 -0.340 0.000 2.464 29 C HA 0.275 4.773 4.460 0.063 0.000 0.370 29 C C 2.250 177.208 174.990 -0.055 0.000 1.267 29 C CA 0.566 59.429 59.018 -0.257 0.000 1.781 29 C CB 0.095 27.488 27.740 -0.579 0.000 2.431 29 C HN 0.405 nan 8.230 nan 0.000 0.556 30 S N 4.546 120.248 115.700 0.003 0.000 2.370 30 S HA -0.207 4.301 4.470 0.063 0.000 0.226 30 S C 1.377 175.887 174.600 -0.150 0.000 1.033 30 S CA 1.458 59.593 58.200 -0.107 0.000 1.011 30 S CB -0.701 62.379 63.200 -0.201 0.000 0.852 30 S HN 0.891 nan 8.310 nan 0.000 0.457 31 Y N 1.896 122.185 120.300 -0.019 0.000 2.274 31 Y HA -0.028 4.495 4.550 -0.046 0.000 0.290 31 Y C 3.239 179.110 175.900 -0.049 0.000 1.145 31 Y CA 0.911 58.991 58.100 -0.034 0.000 1.203 31 Y CB -0.800 37.642 38.460 -0.031 0.000 0.984 31 Y HN 0.412 nan 8.280 nan 0.000 0.533 32 S N -1.049 114.696 115.700 0.075 0.000 2.357 32 S HA -0.153 4.355 4.470 0.063 0.000 0.221 32 S C 2.320 176.922 174.600 0.004 0.000 1.031 32 S CA 1.342 59.552 58.200 0.018 0.000 0.982 32 S CB -0.450 62.717 63.200 -0.054 0.000 0.853 32 S HN 0.413 nan 8.310 nan 0.000 0.458 33 S N 1.404 117.092 115.700 -0.020 0.000 2.383 33 S HA -0.118 4.390 4.470 0.063 0.000 0.229 33 S C 1.736 176.323 174.600 -0.022 0.000 1.030 33 S CA 1.438 59.626 58.200 -0.019 0.000 1.002 33 S CB -0.423 62.761 63.200 -0.026 0.000 0.829 33 S HN 0.620 nan 8.310 nan 0.000 0.467 34 E N 0.215 120.397 120.200 -0.031 0.000 2.072 34 E HA -0.089 4.299 4.350 0.063 0.000 0.191 34 E C 2.128 178.690 176.600 -0.063 0.000 0.985 34 E CA 1.035 57.409 56.400 -0.044 0.000 0.801 34 E CB -0.240 29.433 29.700 -0.045 0.000 0.750 34 E HN 0.255 nan 8.360 nan 0.000 0.452 35 V N 1.286 121.174 119.914 -0.043 0.000 2.548 35 V HA -0.231 3.927 4.120 0.063 0.000 0.249 35 V C 1.845 177.893 176.094 -0.077 0.000 1.055 35 V CA 1.686 63.912 62.300 -0.123 0.000 1.065 35 V CB -0.163 31.630 31.823 -0.049 0.000 0.681 35 V HN 0.168 nan 8.190 nan 0.000 0.462 36 K N -0.243 120.189 120.400 0.053 0.000 2.063 36 K HA -0.147 4.211 4.320 0.063 0.000 0.208 36 K C 2.340 178.971 176.600 0.052 0.000 1.048 36 K CA 1.793 58.151 56.287 0.117 0.000 0.928 36 K CB -0.330 32.207 32.500 0.062 0.000 0.713 36 K HN 0.430 nan 8.250 nan 0.000 0.442 37 S N 1.304 116.993 115.700 -0.018 0.000 2.368 37 S HA -0.139 4.369 4.470 0.063 0.000 0.225 37 S C 1.811 176.356 174.600 -0.091 0.000 1.030 37 S CA 1.038 59.213 58.200 -0.042 0.000 0.999 37 S CB -0.250 62.920 63.200 -0.049 0.000 0.844 37 S HN 0.190 nan 8.310 nan 0.000 0.459 38 L N 1.034 122.142 121.223 -0.191 0.000 2.012 38 L HA -0.044 4.334 4.340 0.063 0.000 0.210 38 L C 1.828 178.511 176.870 -0.311 0.000 1.073 38 L CA 1.856 56.493 54.840 -0.337 0.000 0.748 38 L CB -0.907 40.836 42.059 -0.527 0.000 0.891 38 L HN 0.184 nan 8.230 nan 0.000 0.431 39 F N 0.373 120.252 119.950 -0.118 0.000 2.171 39 F HA -0.194 4.366 4.527 0.056 0.000 0.300 39 F C 2.580 178.331 175.800 -0.081 0.000 1.090 39 F CA 1.770 59.711 58.000 -0.100 0.000 1.293 39 F CB -0.897 38.060 39.000 -0.072 0.000 1.013 39 F HN 0.164 nan 8.300 nan 0.000 0.486 40 K N 0.529 120.990 120.400 0.102 0.000 2.032 40 K HA -0.194 4.163 4.320 0.063 0.000 0.209 40 K C 2.303 178.910 176.600 0.011 0.000 1.048 40 K CA 1.463 57.776 56.287 0.044 0.000 0.927 40 K CB -0.118 32.395 32.500 0.021 0.000 0.712 40 K HN 0.145 nan 8.250 nan 0.000 0.441 41 R N 0.272 120.757 120.500 -0.026 0.000 2.096 41 R HA -0.064 4.314 4.340 0.063 0.000 0.235 41 R C 2.047 178.328 176.300 -0.032 0.000 1.127 41 R CA 1.199 57.275 56.100 -0.040 0.000 0.968 41 R CB -0.199 30.054 30.300 -0.078 0.000 0.861 41 R HN 0.273 nan 8.270 nan 0.000 0.440 42 L N 0.286 121.483 121.223 -0.043 0.000 2.627 42 L HA 0.073 4.451 4.340 0.063 0.000 0.233 42 L C -0.042 176.848 176.870 0.033 0.000 1.144 42 L CA 0.036 54.869 54.840 -0.011 0.000 0.892 42 L CB -0.530 41.510 42.059 -0.032 0.000 1.039 42 L HN 0.321 nan 8.230 nan 0.000 0.442 43 N N -0.436 118.282 118.700 0.030 0.000 2.758 43 N HA -0.158 4.620 4.740 0.063 0.000 0.248 43 N C -0.820 174.707 175.510 0.028 0.000 1.076 43 N CA 0.034 53.100 53.050 0.026 0.000 0.696 43 N CB -0.428 38.070 38.487 0.019 0.000 0.979 43 N HN 0.039 nan 8.380 nan 0.000 0.550 44 V N 0.392 120.335 119.914 0.048 0.000 2.628 44 V HA 0.362 4.520 4.120 0.063 0.000 0.306 44 V C 0.021 176.107 176.094 -0.013 0.000 1.045 44 V CA -0.474 61.834 62.300 0.013 0.000 0.905 44 V CB 1.921 33.761 31.823 0.028 0.000 0.997 44 V HN 0.217 nan 8.190 nan 0.000 0.436 45 D N 5.279 125.644 120.400 -0.059 0.000 2.458 45 D HA 0.443 5.121 4.640 0.063 0.000 0.258 45 D C -2.150 174.074 176.300 -0.127 0.000 1.134 45 D CA -1.311 52.648 54.000 -0.067 0.000 0.915 45 D CB 1.183 41.956 40.800 -0.045 0.000 1.028 45 D HN 0.344 nan 8.370 nan 0.000 0.508 46 P HA 0.160 nan 4.420 nan 0.000 0.274 46 P C -0.489 176.706 177.300 -0.176 0.000 1.237 46 P CA -0.783 62.161 63.100 -0.260 0.000 0.793 46 P CB 0.990 32.460 31.700 -0.383 0.000 0.977 47 L N 2.340 123.454 121.223 -0.183 0.000 2.361 47 L HA 0.172 4.550 4.340 0.063 0.000 0.278 47 L C -0.594 176.156 176.870 -0.200 0.000 1.113 47 L CA -0.041 54.698 54.840 -0.169 0.000 0.849 47 L CB 0.295 42.248 42.059 -0.177 0.000 1.155 47 L HN 0.050 nan 8.230 nan 0.000 0.452 48 V N 6.315 126.134 119.914 -0.158 0.000 2.370 48 V HA 0.390 4.548 4.120 0.063 0.000 0.283 48 V C -0.302 175.698 176.094 -0.156 0.000 1.023 48 V CA -0.669 61.541 62.300 -0.150 0.000 0.857 48 V CB 1.691 33.464 31.823 -0.084 0.000 0.985 48 V HN 0.486 nan 8.190 nan 0.000 0.443 49 V N 4.853 124.640 119.914 -0.212 0.000 2.328 49 V HA 0.388 4.546 4.120 0.063 0.000 0.278 49 V C 0.047 176.125 176.094 -0.027 0.000 1.021 49 V CA -0.667 61.553 62.300 -0.133 0.000 0.838 49 V CB 1.501 33.200 31.823 -0.205 0.000 0.999 49 V HN 0.790 nan 8.190 nan 0.000 0.447 50 E N 5.267 125.463 120.200 -0.007 0.000 2.001 50 E HA 0.256 4.644 4.350 0.063 0.000 0.279 50 E C 0.895 177.519 176.600 0.040 0.000 1.045 50 E CA -0.221 56.182 56.400 0.005 0.000 0.833 50 E CB 1.526 31.224 29.700 -0.003 0.000 1.077 50 E HN 0.574 nan 8.360 nan 0.000 0.397 51 L N 1.833 123.092 121.223 0.060 0.000 2.127 51 L HA -0.220 4.158 4.340 0.063 0.000 0.211 51 L C 1.806 178.725 176.870 0.082 0.000 1.089 51 L CA 1.247 56.137 54.840 0.083 0.000 0.757 51 L CB -0.308 41.805 42.059 0.090 0.000 0.899 51 L HN 0.404 nan 8.230 nan 0.000 0.434 52 D N -0.330 120.120 120.400 0.083 0.000 2.371 52 D HA -0.183 4.495 4.640 0.063 0.000 0.221 52 D C 1.244 177.608 176.300 0.106 0.000 0.986 52 D CA 0.734 54.817 54.000 0.138 0.000 0.899 52 D CB -0.108 40.836 40.800 0.241 0.000 0.902 52 D HN 0.448 nan 8.370 nan 0.000 0.530 53 E N -0.337 119.907 120.200 0.073 0.000 2.481 53 E HA 0.211 4.599 4.350 0.063 0.000 0.198 53 E C 1.328 177.958 176.600 0.049 0.000 1.027 53 E CA -0.146 56.288 56.400 0.057 0.000 0.900 53 E CB 0.552 30.277 29.700 0.041 0.000 0.993 53 E HN 0.287 nan 8.360 nan 0.000 0.482 54 L N -0.126 121.129 121.223 0.055 0.000 2.728 54 L HA 0.243 4.621 4.340 0.063 0.000 0.238 54 L C 1.276 178.174 176.870 0.045 0.000 1.143 54 L CA -0.080 54.788 54.840 0.047 0.000 0.937 54 L CB -0.060 42.031 42.059 0.053 0.000 1.225 54 L HN 0.184 nan 8.230 nan 0.000 0.507 55 G N 1.375 110.205 108.800 0.050 0.000 2.651 55 G HA2 -0.479 3.519 3.960 0.063 0.000 0.315 55 G HA3 -0.479 3.519 3.960 0.063 0.000 0.315 55 G C 1.075 176.001 174.900 0.044 0.000 1.258 55 G CA 0.681 45.808 45.100 0.045 0.000 1.002 55 G HN 0.344 nan 8.290 nan 0.000 0.551 56 A N -0.789 122.051 122.820 0.034 0.000 2.024 56 A HA -0.053 4.305 4.320 0.063 0.000 0.220 56 A C 2.370 179.972 177.584 0.030 0.000 1.164 56 A CA 2.617 54.672 52.037 0.030 0.000 0.643 56 A CB -0.432 18.581 19.000 0.023 0.000 0.806 56 A HN 0.894 nan 8.150 nan 0.000 0.451 57 Q N -0.643 119.176 119.800 0.031 0.000 2.297 57 Q HA -0.015 4.363 4.340 0.063 0.000 0.204 57 Q C 1.965 177.987 176.000 0.036 0.000 0.962 57 Q CA 0.972 56.792 55.803 0.030 0.000 0.879 57 Q CB -0.445 28.310 28.738 0.029 0.000 0.947 57 Q HN 0.598 nan 8.270 nan 0.000 0.462 58 G N 1.647 110.476 108.800 0.048 0.000 2.587 58 G HA2 -0.244 3.753 3.960 0.063 0.000 0.217 58 G HA3 -0.244 3.753 3.960 0.063 0.000 0.217 58 G C -0.995 173.934 174.900 0.049 0.000 1.240 58 G CA 0.867 46.003 45.100 0.059 0.000 0.794 58 G HN 0.401 nan 8.290 nan 0.000 0.580 59 P HA -0.089 nan 4.420 nan 0.000 0.217 59 P C 1.929 179.242 177.300 0.021 0.000 1.148 59 P CA 1.341 64.465 63.100 0.040 0.000 0.828 59 P CB -0.052 31.672 31.700 0.040 0.000 0.783 60 Q N -0.951 118.858 119.800 0.016 0.000 2.046 60 Q HA -0.099 4.279 4.340 0.063 0.000 0.200 60 Q C 2.183 178.175 176.000 -0.014 0.000 0.975 60 Q CA 1.171 56.976 55.803 0.003 0.000 0.836 60 Q CB -0.577 28.164 28.738 0.006 0.000 0.896 60 Q HN 0.287 nan 8.270 nan 0.000 0.428 61 I N 0.620 121.181 120.570 -0.015 0.000 2.226 61 I HA -0.290 3.918 4.170 0.063 0.000 0.245 61 I C 2.545 178.607 176.117 -0.091 0.000 1.100 61 I CA 1.003 62.269 61.300 -0.058 0.000 1.374 61 I CB -0.145 37.834 38.000 -0.037 0.000 1.057 61 I HN 0.197 nan 8.210 nan 0.000 0.413 62 Q N 1.563 121.338 119.800 -0.043 0.000 2.124 62 Q HA -0.215 4.163 4.340 0.063 0.000 0.202 62 Q C 1.996 177.980 176.000 -0.027 0.000 0.977 62 Q CA 1.771 57.555 55.803 -0.032 0.000 0.850 62 Q CB -0.140 28.610 28.738 0.020 0.000 0.901 62 Q HN 0.342 nan 8.270 nan 0.000 0.429 63 K N -0.907 119.482 120.400 -0.018 0.000 2.063 63 K HA -0.120 4.238 4.320 0.063 0.000 0.208 63 K C 2.020 178.601 176.600 -0.032 0.000 1.048 63 K CA 1.560 57.837 56.287 -0.016 0.000 0.928 63 K CB -0.225 32.268 32.500 -0.011 0.000 0.713 63 K HN 0.084 nan 8.250 nan 0.000 0.442 64 V N 1.902 121.785 119.914 -0.051 0.000 2.295 64 V HA -0.235 3.923 4.120 0.063 0.000 0.246 64 V C 2.237 178.283 176.094 -0.079 0.000 1.049 64 V CA 1.558 63.820 62.300 -0.064 0.000 1.024 64 V CB -0.391 31.385 31.823 -0.078 0.000 0.648 64 V HN 0.274 nan 8.190 nan 0.000 0.447 65 L N -0.189 120.965 121.223 -0.114 0.000 2.042 65 L HA -0.240 4.138 4.340 0.063 0.000 0.210 65 L C 2.591 179.417 176.870 -0.073 0.000 1.076 65 L CA 2.118 56.892 54.840 -0.110 0.000 0.749 65 L CB -0.597 41.368 42.059 -0.157 0.000 0.893 65 L HN 0.433 nan 8.230 nan 0.000 0.432 66 E N 0.419 120.591 120.200 -0.046 0.000 2.077 66 E HA -0.285 4.103 4.350 0.063 0.000 0.193 66 E C 2.353 178.931 176.600 -0.037 0.000 0.989 66 E CA 1.202 57.586 56.400 -0.026 0.000 0.800 66 E CB 0.050 29.758 29.700 0.013 0.000 0.746 66 E HN 0.288 nan 8.360 nan 0.000 0.452 67 R N 0.194 120.673 120.500 -0.034 0.000 2.081 67 R HA -0.115 4.262 4.340 0.063 0.000 0.235 67 R C 2.376 178.655 176.300 -0.036 0.000 1.131 67 R CA 1.357 57.439 56.100 -0.030 0.000 0.960 67 R CB -0.137 30.149 30.300 -0.024 0.000 0.856 67 R HN 0.243 nan 8.270 nan 0.000 0.436 68 L N -0.534 120.666 121.223 -0.040 0.000 2.179 68 L HA -0.014 4.364 4.340 0.063 0.000 0.208 68 L C 2.144 178.969 176.870 -0.076 0.000 1.096 68 L CA 1.534 56.360 54.840 -0.022 0.000 0.779 68 L CB -0.070 42.005 42.059 0.026 0.000 0.922 68 L HN 0.448 nan 8.230 nan 0.000 0.443 69 T N -5.684 108.766 114.554 -0.173 0.000 2.959 69 T HA 0.277 4.665 4.350 0.063 0.000 0.254 69 T C 1.439 175.953 174.700 -0.310 0.000 1.003 69 T CA 0.554 62.391 62.100 -0.439 0.000 0.950 69 T CB 1.054 69.384 68.868 -0.896 0.000 1.090 69 T HN 0.331 nan 8.240 nan 0.000 0.503 70 G N 1.156 109.867 108.800 -0.149 0.000 2.179 70 G HA2 -0.269 3.729 3.960 0.063 0.000 0.260 70 G HA3 -0.269 3.729 3.960 0.063 0.000 0.260 70 G C -0.140 174.743 174.900 -0.028 0.000 0.977 70 G CA 0.357 45.419 45.100 -0.064 0.000 0.641 70 G HN 0.895 nan 8.290 nan 0.000 0.533 71 Q N 0.294 120.049 119.800 -0.076 0.000 2.282 71 Q HA 0.563 4.941 4.340 0.063 0.000 0.260 71 Q C 1.210 177.203 176.000 -0.012 0.000 0.964 71 Q CA -0.627 55.139 55.803 -0.061 0.000 0.880 71 Q CB 0.586 29.280 28.738 -0.073 0.000 1.286 71 Q HN 0.648 nan 8.270 nan 0.000 0.445 72 H N 1.045 120.106 119.070 -0.016 0.000 2.755 72 H HA 0.193 4.792 4.556 0.072 0.000 0.273 72 H C -0.255 175.080 175.328 0.011 0.000 1.055 72 H CA 0.108 56.154 56.048 -0.004 0.000 1.191 72 H CB 0.421 30.184 29.762 0.002 0.000 1.536 72 H HN 0.530 nan 8.280 nan 0.000 0.529 73 T N 0.445 114.798 114.554 -0.335 0.000 2.934 73 T HA 0.523 4.911 4.350 0.063 0.000 0.283 73 T C 0.468 175.125 174.700 -0.072 0.000 1.005 73 T CA -0.421 61.565 62.100 -0.190 0.000 1.041 73 T CB 2.379 71.082 68.868 -0.275 0.000 1.042 73 T HN 0.220 nan 8.240 nan 0.000 0.505 74 V N -1.147 118.741 119.914 -0.045 0.000 2.630 74 V HA 0.769 4.927 4.120 0.063 0.000 0.305 74 V C -2.614 173.459 176.094 -0.035 0.000 1.046 74 V CA -2.720 59.564 62.300 -0.027 0.000 0.934 74 V CB 0.962 32.752 31.823 -0.056 0.000 1.003 74 V HN 0.894 nan 8.190 nan 0.000 0.451 75 P HA 0.258 nan 4.420 nan 0.000 0.277 75 P C -1.032 176.316 177.300 0.081 0.000 1.240 75 P CA -0.204 62.927 63.100 0.051 0.000 0.798 75 P CB 0.775 32.516 31.700 0.069 0.000 0.979 76 N N 1.882 120.689 118.700 0.179 0.000 2.511 76 N HA 0.239 5.016 4.740 0.063 0.000 0.249 76 N C -1.246 174.453 175.510 0.316 0.000 0.971 76 N CA -0.420 52.769 53.050 0.233 0.000 0.938 76 N CB 0.641 39.295 38.487 0.279 0.000 1.131 76 N HN 0.021 nan 8.380 nan 0.000 0.505 77 V N 4.345 124.328 119.914 0.115 0.000 2.481 77 V HA 0.532 4.690 4.120 0.063 0.000 0.286 77 V C -0.311 175.760 176.094 -0.038 0.000 1.042 77 V CA -0.401 61.974 62.300 0.127 0.000 0.928 77 V CB 0.581 32.472 31.823 0.113 0.000 0.986 77 V HN 0.392 nan 8.190 nan 0.000 0.462 78 F N 4.437 124.437 119.950 0.083 0.000 2.540 78 F HA 0.699 5.261 4.527 0.058 0.000 0.317 78 F C -0.065 175.734 175.800 -0.003 0.000 1.104 78 F CA -0.587 57.453 58.000 0.066 0.000 0.913 78 F CB 1.898 40.963 39.000 0.108 0.000 1.170 78 F HN 0.222 nan 8.300 nan 0.000 0.450 79 I N 1.656 122.323 120.570 0.162 0.000 2.533 79 I HA 0.447 4.655 4.170 0.063 0.000 0.290 79 I C 0.500 176.670 176.117 0.088 0.000 1.056 79 I CA -0.843 60.506 61.300 0.081 0.000 1.057 79 I CB 1.998 40.034 38.000 0.061 0.000 1.240 79 I HN 0.816 nan 8.210 nan 0.000 0.423 80 G N 3.959 112.793 108.800 0.057 0.000 2.258 80 G HA2 -0.134 3.864 3.960 0.063 0.000 0.274 80 G HA3 -0.134 3.864 3.960 0.063 0.000 0.274 80 G C 0.984 175.930 174.900 0.077 0.000 1.021 80 G CA 0.690 45.821 45.100 0.051 0.000 0.798 80 G HN 1.658 nan 8.290 nan 0.000 0.507 81 G N -1.749 107.120 108.800 0.114 0.000 2.176 81 G HA2 -0.244 3.754 3.960 0.063 0.000 0.253 81 G HA3 -0.244 3.754 3.960 0.063 0.000 0.253 81 G C 0.233 175.284 174.900 0.253 0.000 0.979 81 G CA 1.059 46.242 45.100 0.139 0.000 0.641 81 G HN 1.119 nan 8.290 nan 0.000 0.530 82 K N 0.547 121.105 120.400 0.262 0.000 2.244 82 K HA 0.390 4.748 4.320 0.063 0.000 0.260 82 K C -0.078 176.619 176.600 0.163 0.000 0.951 82 K CA -0.940 55.483 56.287 0.227 0.000 0.826 82 K CB 1.534 34.099 32.500 0.107 0.000 1.108 82 K HN 0.348 nan 8.250 nan 0.000 0.433 83 H N 4.375 123.389 119.070 -0.093 0.000 3.004 83 H HA -0.016 4.577 4.556 0.061 0.000 0.316 83 H C 0.283 175.437 175.328 -0.290 0.000 1.014 83 H CA 0.266 55.972 56.048 -0.571 0.000 1.454 83 H CB 0.706 30.177 29.762 -0.485 0.000 1.472 83 H HN 0.505 nan 8.280 nan 0.000 0.571 84 I N 3.783 123.858 120.570 -0.826 0.000 3.039 84 I HA 0.134 4.342 4.170 0.063 0.000 0.270 84 I C 1.741 177.429 176.117 -0.714 0.000 1.150 84 I CA 1.464 62.437 61.300 -0.546 0.000 1.448 84 I CB -0.548 37.312 38.000 -0.233 0.000 1.197 84 I HN 0.916 nan 8.210 nan 0.000 0.450 85 G N -0.209 108.001 108.800 -0.984 0.000 2.250 85 G HA2 0.121 4.119 3.960 0.063 0.000 0.196 85 G HA3 0.121 4.119 3.960 0.063 0.000 0.196 85 G C -0.032 174.757 174.900 -0.185 0.000 1.308 85 G CA -0.327 44.487 45.100 -0.478 0.000 1.207 85 G HN 0.561 nan 8.290 nan 0.000 0.505 86 G N -1.767 106.963 108.800 -0.117 0.000 2.857 86 G HA2 0.498 4.496 3.960 0.063 0.000 0.217 86 G HA3 0.498 4.496 3.960 0.063 0.000 0.217 86 G C 1.320 176.180 174.900 -0.067 0.000 1.357 86 G CA 1.118 46.171 45.100 -0.079 0.000 1.033 86 G HN 1.605 nan 8.290 nan 0.000 0.571 87 C N -0.336 118.935 119.300 -0.047 0.000 2.436 87 C HA -0.079 4.419 4.460 0.063 0.000 0.277 87 C C 3.422 178.394 174.990 -0.029 0.000 1.241 87 C CA 2.881 61.892 59.018 -0.011 0.000 1.721 87 C CB -1.315 26.491 27.740 0.110 0.000 2.043 87 C HN 0.812 nan 8.230 nan 0.000 0.472 88 T N -0.969 113.560 114.554 -0.041 0.000 2.746 88 T HA -0.166 4.222 4.350 0.063 0.000 0.267 88 T C 1.352 176.027 174.700 -0.041 0.000 1.039 88 T CA 1.971 64.053 62.100 -0.029 0.000 1.142 88 T CB -0.614 68.225 68.868 -0.048 0.000 0.866 88 T HN 0.530 nan 8.240 nan 0.000 0.444 89 D N 1.368 121.728 120.400 -0.066 0.000 2.117 89 D HA -0.072 4.606 4.640 0.063 0.000 0.197 89 D C 2.353 178.617 176.300 -0.060 0.000 0.987 89 D CA 1.670 55.629 54.000 -0.070 0.000 0.829 89 D CB -0.665 40.071 40.800 -0.106 0.000 0.961 89 D HN 0.424 nan 8.370 nan 0.000 0.460 90 T N 0.856 115.368 114.554 -0.070 0.000 2.708 90 T HA -0.085 4.303 4.350 0.063 0.000 0.266 90 T C 2.308 176.978 174.700 -0.049 0.000 1.037 90 T CA 0.703 62.760 62.100 -0.073 0.000 1.146 90 T CB -0.310 68.484 68.868 -0.124 0.000 0.865 90 T HN -0.029 nan 8.240 nan 0.000 0.435 91 V N 1.628 121.517 119.914 -0.042 0.000 2.343 91 V HA -0.190 3.968 4.120 0.063 0.000 0.247 91 V C 2.478 178.610 176.094 0.063 0.000 1.051 91 V CA 1.515 63.831 62.300 0.027 0.000 1.036 91 V CB -0.526 31.308 31.823 0.017 0.000 0.654 91 V HN 0.481 nan 8.190 nan 0.000 0.451 92 K N -0.057 120.354 120.400 0.018 0.000 2.020 92 K HA -0.191 4.166 4.320 0.063 0.000 0.212 92 K C 2.122 178.732 176.600 0.016 0.000 1.050 92 K CA 1.630 57.922 56.287 0.008 0.000 0.929 92 K CB -0.468 32.025 32.500 -0.010 0.000 0.714 92 K HN 0.363 nan 8.250 nan 0.000 0.443 93 L N -0.049 121.187 121.223 0.023 0.000 2.079 93 L HA -0.239 4.139 4.340 0.063 0.000 0.210 93 L C 2.572 179.492 176.870 0.083 0.000 1.081 93 L CA 1.183 56.045 54.840 0.036 0.000 0.752 93 L CB -0.548 41.529 42.059 0.030 0.000 0.896 93 L HN 0.220 nan 8.230 nan 0.000 0.433 94 Y N 1.123 121.395 120.300 -0.047 0.000 2.133 94 Y HA -0.192 4.401 4.550 0.072 0.000 0.287 94 Y C 2.744 178.623 175.900 -0.034 0.000 1.134 94 Y CA 1.390 59.462 58.100 -0.046 0.000 1.133 94 Y CB -0.208 38.208 38.460 -0.072 0.000 0.987 94 Y HN -0.012 nan 8.280 nan 0.000 0.502 95 R N 0.796 121.222 120.500 -0.123 0.000 2.120 95 R HA -0.115 4.263 4.340 0.063 0.000 0.234 95 R C 1.921 178.131 176.300 -0.150 0.000 1.123 95 R CA 1.411 57.389 56.100 -0.204 0.000 0.975 95 R CB -0.634 29.611 30.300 -0.091 0.000 0.866 95 R HN 0.400 nan 8.270 nan 0.000 0.446 96 K N -0.567 119.784 120.400 -0.083 0.000 2.486 96 K HA 0.071 4.429 4.320 0.063 0.000 0.194 96 K C 0.835 177.401 176.600 -0.056 0.000 1.033 96 K CA 0.603 56.856 56.287 -0.057 0.000 1.004 96 K CB 0.222 32.706 32.500 -0.028 0.000 0.798 96 K HN 0.368 nan 8.250 nan 0.000 0.495 97 G N 1.602 110.354 108.800 -0.079 0.000 2.148 97 G HA2 -0.304 3.694 3.960 0.063 0.000 0.254 97 G HA3 -0.304 3.694 3.960 0.063 0.000 0.254 97 G C 0.461 175.362 174.900 0.001 0.000 0.981 97 G CA 0.563 45.633 45.100 -0.051 0.000 0.670 97 G HN 0.477 nan 8.290 nan 0.000 0.528 98 E N -1.109 119.101 120.200 0.018 0.000 2.415 98 E HA 0.237 4.625 4.350 0.063 0.000 0.197 98 E C 2.347 178.982 176.600 0.059 0.000 1.007 98 E CA 0.243 56.662 56.400 0.031 0.000 0.890 98 E CB 0.188 29.899 29.700 0.019 0.000 0.891 98 E HN 0.406 nan 8.360 nan 0.000 0.496 99 L N 1.699 122.982 121.223 0.100 0.000 2.044 99 L HA -0.116 4.262 4.340 0.063 0.000 0.205 99 L C 1.903 178.847 176.870 0.123 0.000 1.075 99 L CA 1.901 56.817 54.840 0.127 0.000 0.747 99 L CB -0.081 42.084 42.059 0.177 0.000 0.903 99 L HN -0.055 nan 8.230 nan 0.000 0.435 100 E N -0.461 119.821 120.200 0.137 0.000 2.051 100 E HA -0.185 4.203 4.350 0.063 0.000 0.192 100 E C -0.535 176.109 176.600 0.074 0.000 0.991 100 E CA 1.739 58.204 56.400 0.109 0.000 0.799 100 E CB -1.002 28.767 29.700 0.116 0.000 0.748 100 E HN 0.453 nan 8.360 nan 0.000 0.449 101 P HA -0.168 nan 4.420 nan 0.000 0.216 101 P C 1.100 178.425 177.300 0.043 0.000 1.150 101 P CA 1.093 64.219 63.100 0.043 0.000 0.837 101 P CB 0.046 31.766 31.700 0.033 0.000 0.786 102 L N -1.586 119.668 121.223 0.050 0.000 2.046 102 L HA -0.174 4.204 4.340 0.063 0.000 0.208 102 L C 2.425 179.325 176.870 0.050 0.000 1.077 102 L CA 1.338 56.207 54.840 0.048 0.000 0.747 102 L CB -0.940 41.152 42.059 0.055 0.000 0.896 102 L HN -0.026 nan 8.230 nan 0.000 0.432 103 L N -1.175 120.086 121.223 0.064 0.000 2.083 103 L HA -0.183 4.195 4.340 0.063 0.000 0.209 103 L C 2.703 179.593 176.870 0.033 0.000 1.083 103 L CA 0.949 55.822 54.840 0.054 0.000 0.752 103 L CB -0.457 41.650 42.059 0.080 0.000 0.899 103 L HN 0.169 nan 8.230 nan 0.000 0.433 104 S N -0.577 115.144 115.700 0.036 0.000 2.356 104 S HA -0.161 4.347 4.470 0.063 0.000 0.223 104 S C 1.859 176.471 174.600 0.020 0.000 1.032 104 S CA 1.091 59.306 58.200 0.026 0.000 1.005 104 S CB -0.185 63.032 63.200 0.027 0.000 0.867 104 S HN 0.397 nan 8.310 nan 0.000 0.449 105 E N 1.249 121.463 120.200 0.023 0.000 2.204 105 E HA -0.054 4.334 4.350 0.063 0.000 0.195 105 E C 1.947 178.557 176.600 0.016 0.000 0.990 105 E CA 0.933 57.345 56.400 0.019 0.000 0.821 105 E CB -0.236 29.478 29.700 0.022 0.000 0.750 105 E HN 0.506 nan 8.360 nan 0.000 0.477 106 A N 0.972 123.802 122.820 0.016 0.000 2.218 106 A HA -0.040 4.318 4.320 0.063 0.000 0.209 106 A C 0.837 178.421 177.584 -0.001 0.000 1.168 106 A CA 0.111 52.153 52.037 0.009 0.000 0.804 106 A CB -0.080 18.925 19.000 0.009 0.000 0.834 106 A HN 0.188 nan 8.150 nan 0.000 0.482 107 N N -1.193 117.508 118.700 0.001 0.000 2.738 107 N HA -0.172 4.606 4.740 0.063 0.000 0.249 107 N C 0.074 175.575 175.510 -0.014 0.000 1.047 107 N CA 0.784 53.831 53.050 -0.004 0.000 0.707 107 N CB -1.521 36.963 38.487 -0.005 0.000 0.937 107 N HN 0.724 nan 8.380 nan 0.000 0.545 108 A N 1.016 123.827 122.820 -0.015 0.000 2.522 108 A HA 0.141 4.499 4.320 0.063 0.000 0.256 108 A C 0.825 178.394 177.584 -0.025 0.000 1.086 108 A CA 0.206 52.223 52.037 -0.033 0.000 0.763 108 A CB 0.310 19.289 19.000 -0.036 0.000 1.024 108 A HN 0.375 nan 8.150 nan 0.000 0.502 109 K N 2.206 122.586 120.400 -0.035 0.000 2.202 109 K HA 0.365 4.723 4.320 0.063 0.000 0.264 109 K C -0.144 176.443 176.600 -0.022 0.000 1.010 109 K CA -0.207 56.065 56.287 -0.026 0.000 0.940 109 K CB 0.281 32.763 32.500 -0.031 0.000 0.983 109 K HN 0.834 nan 8.250 nan 0.000 0.475 110 K N 0.000 120.392 120.400 -0.013 0.000 2.780 110 K HA 0.000 4.358 4.320 0.063 0.000 0.191 110 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 110 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543