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 2h1x_1_D DATA FIRST_RESID 7 DATA SEQUENCE SPLSTHVLNI AQGVPGANMT IVLHRLDPVS SAWNILTTGI TNDDGRCPGL DATA SEQUENCE ITKENFIAGV YKMRFETGKY WDALGETCFY PYVEIVFTIT NTSQHYHVPL DATA SEQUENCE LLSRFSYSTY RGS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.543 174.600 -0.095 0.000 1.055 7 S CA 0.000 58.252 58.200 0.087 0.000 1.107 7 S CB 0.000 63.233 63.200 0.055 0.000 0.593 8 P HA 0.334 nan 4.420 nan 0.000 0.255 8 P C -0.266 176.552 177.300 -0.804 0.000 1.248 8 P CA -0.117 62.775 63.100 -0.347 0.000 0.807 8 P CB 0.155 31.663 31.700 -0.320 0.000 1.150 9 L N 0.779 121.592 121.223 -0.684 0.000 2.313 9 L HA 0.543 4.882 4.340 -0.001 0.000 0.283 9 L C -0.017 176.692 176.870 -0.268 0.000 1.013 9 L CA -0.521 53.992 54.840 -0.544 0.000 0.816 9 L CB 1.309 43.065 42.059 -0.506 0.000 1.236 9 L HN -0.092 nan 8.230 nan 0.000 0.419 10 S N 2.088 117.689 115.700 -0.164 0.000 2.661 10 S HA 0.902 5.371 4.470 -0.001 0.000 0.285 10 S C -0.491 174.071 174.600 -0.064 0.000 1.138 10 S CA -0.588 57.636 58.200 0.040 0.000 0.855 10 S CB 2.114 65.509 63.200 0.325 0.000 1.136 10 S HN 0.642 nan 8.310 nan 0.000 0.484 11 T N -0.589 113.936 114.554 -0.047 0.000 2.841 11 T HA 0.567 4.916 4.350 -0.001 0.000 0.296 11 T C -2.108 172.601 174.700 0.014 0.000 1.166 11 T CA -0.499 61.494 62.100 -0.179 0.000 1.007 11 T CB 1.507 70.386 68.868 0.018 0.000 1.253 11 T HN 0.868 nan 8.240 nan 0.000 0.511 12 H N 0.867 119.849 119.070 -0.147 0.000 3.149 12 H HA 0.555 5.110 4.556 -0.001 0.000 0.334 12 H C -1.714 173.580 175.328 -0.056 0.000 1.000 12 H CA -0.672 55.377 56.048 0.001 0.000 1.415 12 H CB 1.272 31.122 29.762 0.147 0.000 1.819 12 H HN 0.400 nan 8.280 nan 0.000 0.486 13 V N 6.840 126.764 119.914 0.017 0.000 2.370 13 V HA 0.275 4.394 4.120 -0.001 0.000 0.279 13 V C 0.003 175.936 176.094 -0.268 0.000 1.029 13 V CA -0.523 61.673 62.300 -0.172 0.000 0.870 13 V CB 1.430 33.166 31.823 -0.146 0.000 0.984 13 V HN 0.529 nan 8.190 nan 0.000 0.451 14 L N 4.443 125.493 121.223 -0.289 0.000 2.333 14 L HA 0.541 4.880 4.340 -0.001 0.000 0.280 14 L C 0.116 176.921 176.870 -0.108 0.000 1.004 14 L CA -0.424 54.283 54.840 -0.222 0.000 0.820 14 L CB 1.684 43.602 42.059 -0.234 0.000 1.247 14 L HN 0.611 nan 8.230 nan 0.000 0.416 15 N N 5.166 123.837 118.700 -0.048 0.000 2.555 15 N HA 0.091 4.830 4.740 -0.001 0.000 0.244 15 N C 0.892 176.472 175.510 0.118 0.000 1.114 15 N CA -0.161 52.934 53.050 0.074 0.000 0.963 15 N CB 0.545 39.099 38.487 0.111 0.000 1.276 15 N HN 0.699 nan 8.380 nan 0.000 0.510 16 I N 0.322 120.966 120.570 0.124 0.000 3.291 16 I HA 0.089 4.259 4.170 -0.001 0.000 0.279 16 I C 1.399 177.596 176.117 0.133 0.000 1.294 16 I CA 0.311 61.674 61.300 0.105 0.000 1.428 16 I CB -0.003 38.046 38.000 0.082 0.000 1.070 16 I HN 0.258 nan 8.210 nan 0.000 0.478 17 A N 1.398 124.337 122.820 0.199 0.000 1.929 17 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 17 A C 2.196 179.879 177.584 0.165 0.000 1.176 17 A CA 1.255 53.408 52.037 0.193 0.000 0.628 17 A CB -0.296 18.865 19.000 0.268 0.000 0.816 17 A HN 0.655 nan 8.150 nan 0.000 0.444 18 Q N -1.913 117.994 119.800 0.178 0.000 2.217 18 Q HA 0.301 4.641 4.340 -0.001 0.000 0.217 18 Q C 0.753 176.811 176.000 0.098 0.000 0.844 18 Q CA 0.200 56.085 55.803 0.136 0.000 0.957 18 Q CB 0.681 29.512 28.738 0.154 0.000 1.127 18 Q HN 0.755 nan 8.270 nan 0.000 0.503 19 G N 1.844 110.699 108.800 0.092 0.000 2.323 19 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.292 19 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.292 19 G C 0.123 175.058 174.900 0.058 0.000 1.040 19 G CA 0.617 45.756 45.100 0.065 0.000 0.942 19 G HN 0.325 nan 8.290 nan 0.000 0.506 20 V N -4.199 115.753 119.914 0.063 0.000 3.102 20 V HA 0.938 5.057 4.120 -0.001 0.000 0.312 20 V C -2.409 173.710 176.094 0.042 0.000 1.135 20 V CA -3.101 59.233 62.300 0.057 0.000 1.022 20 V CB 2.097 33.958 31.823 0.063 0.000 1.056 20 V HN 0.031 nan 8.190 nan 0.000 0.436 21 P HA 0.284 nan 4.420 nan 0.000 0.271 21 P C 0.265 177.576 177.300 0.018 0.000 1.218 21 P CA 0.387 63.511 63.100 0.039 0.000 0.780 21 P CB 0.487 32.249 31.700 0.104 0.000 0.901 22 G N 2.165 110.925 108.800 -0.067 0.000 2.716 22 G HA2 0.408 4.368 3.960 -0.001 0.000 0.296 22 G HA3 0.408 4.368 3.960 -0.001 0.000 0.296 22 G C 0.193 175.064 174.900 -0.048 0.000 0.811 22 G CA -0.136 44.853 45.100 -0.185 0.000 1.758 22 G HN 0.641 nan 8.290 nan 0.000 0.512 23 A N 2.742 125.628 122.820 0.110 0.000 2.340 23 A HA 0.537 4.857 4.320 -0.001 0.000 0.268 23 A C 1.024 178.690 177.584 0.137 0.000 1.100 23 A CA -0.318 51.779 52.037 0.100 0.000 0.803 23 A CB 0.016 19.064 19.000 0.078 0.000 1.043 23 A HN 0.900 nan 8.150 nan 0.000 0.488 24 N N -1.265 117.481 118.700 0.076 0.000 2.747 24 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 24 N C -0.320 175.248 175.510 0.097 0.000 1.107 24 N CA 1.127 54.217 53.050 0.067 0.000 0.707 24 N CB -1.303 37.213 38.487 0.048 0.000 1.054 24 N HN 0.802 nan 8.380 nan 0.000 0.555 25 M N 0.779 120.424 119.600 0.075 0.000 2.188 25 M HA 0.203 4.682 4.480 -0.001 0.000 0.357 25 M C -0.249 176.059 176.300 0.013 0.000 1.204 25 M CA -0.153 55.180 55.300 0.055 0.000 1.095 25 M CB 0.754 33.310 32.600 -0.073 0.000 1.604 25 M HN 0.043 nan 8.290 nan 0.000 0.464 26 T N 6.273 120.835 114.554 0.013 0.000 2.851 26 T HA 0.431 4.780 4.350 -0.001 0.000 0.298 26 T C -0.218 174.431 174.700 -0.085 0.000 0.977 26 T CA 0.060 62.141 62.100 -0.031 0.000 1.126 26 T CB -0.009 68.846 68.868 -0.021 0.000 0.916 26 T HN 0.517 nan 8.240 nan 0.000 0.529 27 I N 2.967 123.445 120.570 -0.152 0.000 2.545 27 I HA 0.465 4.635 4.170 -0.001 0.000 0.292 27 I C -0.704 175.265 176.117 -0.246 0.000 1.040 27 I CA -1.109 60.016 61.300 -0.292 0.000 1.068 27 I CB 2.195 39.959 38.000 -0.392 0.000 1.251 27 I HN 0.261 nan 8.210 nan 0.000 0.424 28 V N 6.328 126.081 119.914 -0.268 0.000 2.444 28 V HA 0.365 4.484 4.120 -0.001 0.000 0.294 28 V C -0.454 175.464 176.094 -0.293 0.000 1.022 28 V CA -0.671 61.465 62.300 -0.273 0.000 0.850 28 V CB 1.899 33.568 31.823 -0.257 0.000 0.992 28 V HN 0.401 nan 8.190 nan 0.000 0.426 29 L N 5.493 126.547 121.223 -0.282 0.000 2.289 29 L HA 0.671 5.011 4.340 -0.001 0.000 0.285 29 L C -0.419 176.300 176.870 -0.252 0.000 1.049 29 L CA 0.430 55.180 54.840 -0.150 0.000 0.804 29 L CB 0.677 42.710 42.059 -0.044 0.000 1.195 29 L HN 0.718 nan 8.230 nan 0.000 0.428 30 H N 3.393 122.443 119.070 -0.032 0.000 2.771 30 H HA 0.744 5.299 4.556 -0.001 0.000 0.367 30 H C -0.832 174.552 175.328 0.093 0.000 1.172 30 H CA -0.889 55.176 56.048 0.029 0.000 1.186 30 H CB 1.445 31.197 29.762 -0.017 0.000 1.790 30 H HN 0.518 nan 8.280 nan 0.000 0.556 31 R N 1.493 122.131 120.500 0.231 0.000 2.621 31 R HA 0.352 4.691 4.340 -0.001 0.000 0.284 31 R C -1.451 174.828 176.300 -0.035 0.000 0.998 31 R CA -1.147 54.916 56.100 -0.061 0.000 0.895 31 R CB 1.721 31.733 30.300 -0.479 0.000 1.195 31 R HN 0.524 nan 8.270 nan 0.000 0.450 32 L N 3.226 124.260 121.223 -0.315 0.000 2.410 32 L HA 0.142 4.481 4.340 -0.001 0.000 0.273 32 L C -0.410 176.197 176.870 -0.438 0.000 1.152 32 L CA 0.474 54.864 54.840 -0.750 0.000 0.855 32 L CB 0.751 42.188 42.059 -1.038 0.000 1.129 32 L HN 0.604 nan 8.230 nan 0.000 0.463 33 D N 5.949 126.120 120.400 -0.382 0.000 2.343 33 D HA 0.225 4.865 4.640 -0.001 0.000 0.255 33 D C -1.941 174.211 176.300 -0.247 0.000 1.187 33 D CA -1.342 52.510 54.000 -0.247 0.000 0.875 33 D CB 1.225 41.913 40.800 -0.186 0.000 1.136 33 D HN 0.390 nan 8.370 nan 0.000 0.469 34 P HA 0.017 nan 4.420 nan 0.000 0.253 34 P C 0.381 177.603 177.300 -0.130 0.000 1.281 34 P CA 0.026 63.026 63.100 -0.166 0.000 0.792 34 P CB 0.534 32.152 31.700 -0.135 0.000 1.193 35 V N -1.482 118.357 119.914 -0.125 0.000 3.029 35 V HA 0.110 4.229 4.120 -0.001 0.000 0.230 35 V C 0.927 176.959 176.094 -0.103 0.000 1.254 35 V CA 0.978 63.219 62.300 -0.098 0.000 1.276 35 V CB 0.300 32.077 31.823 -0.076 0.000 1.080 35 V HN 0.146 nan 8.190 nan 0.000 0.495 36 S N 0.845 116.478 115.700 -0.112 0.000 2.634 36 S HA 0.204 4.673 4.470 -0.001 0.000 0.261 36 S C 0.584 175.083 174.600 -0.169 0.000 1.271 36 S CA 0.338 58.469 58.200 -0.116 0.000 0.985 36 S CB 1.208 64.347 63.200 -0.101 0.000 0.968 36 S HN 0.746 nan 8.310 nan 0.000 0.568 37 S N -0.423 115.173 115.700 -0.173 0.000 2.526 37 S HA 0.618 5.087 4.470 -0.001 0.000 0.247 37 S C 0.096 174.489 174.600 -0.344 0.000 1.076 37 S CA -0.435 57.617 58.200 -0.246 0.000 1.105 37 S CB -0.646 62.452 63.200 -0.169 0.000 0.793 37 S HN 1.064 nan 8.310 nan 0.000 0.458 38 A N 0.762 123.378 122.820 -0.340 0.000 2.354 38 A HA 0.788 5.107 4.320 -0.001 0.000 0.321 38 A C -1.178 176.168 177.584 -0.397 0.000 1.125 38 A CA -1.080 50.772 52.037 -0.307 0.000 0.799 38 A CB 0.741 19.674 19.000 -0.112 0.000 1.293 38 A HN 0.606 nan 8.150 nan 0.000 0.452 39 W N 1.308 122.569 121.300 -0.066 0.000 2.351 39 W HA 0.401 5.060 4.660 -0.001 0.000 0.311 39 W C 0.142 176.662 176.519 0.001 0.000 1.168 39 W CA -0.274 57.038 57.345 -0.055 0.000 1.200 39 W CB 0.980 30.372 29.460 -0.113 0.000 1.221 39 W HN 0.543 nan 8.180 nan 0.000 0.519 40 N N 3.734 122.569 118.700 0.225 0.000 2.426 40 N HA 0.345 5.085 4.740 -0.001 0.000 0.275 40 N C -0.553 175.051 175.510 0.158 0.000 1.019 40 N CA -0.501 52.629 53.050 0.134 0.000 0.941 40 N CB 1.347 39.856 38.487 0.037 0.000 1.123 40 N HN 0.251 nan 8.380 nan 0.000 0.486 41 I N 3.156 123.773 120.570 0.078 0.000 2.533 41 I HA -0.068 4.102 4.170 -0.001 0.000 0.284 41 I C 1.057 177.125 176.117 -0.082 0.000 1.109 41 I CA -0.283 60.956 61.300 -0.102 0.000 1.412 41 I CB 0.749 38.666 38.000 -0.138 0.000 1.396 41 I HN 0.341 nan 8.210 nan 0.000 0.543 42 L N 4.231 125.390 121.223 -0.107 0.000 2.269 42 L HA 0.188 4.528 4.340 -0.001 0.000 0.200 42 L C 0.953 177.785 176.870 -0.063 0.000 1.069 42 L CA 1.189 56.004 54.840 -0.040 0.000 0.804 42 L CB -0.343 41.732 42.059 0.027 0.000 0.987 42 L HN 0.736 nan 8.230 nan 0.000 0.468 43 T N -1.166 113.320 114.554 -0.113 0.000 3.012 43 T HA 0.508 4.858 4.350 -0.001 0.000 0.330 43 T C -1.055 173.556 174.700 -0.148 0.000 1.321 43 T CA -0.287 61.752 62.100 -0.102 0.000 1.067 43 T CB 1.292 70.119 68.868 -0.068 0.000 1.235 43 T HN 0.130 nan 8.240 nan 0.000 0.479 44 T N 1.241 115.723 114.554 -0.121 0.000 2.812 44 T HA 0.832 5.182 4.350 -0.001 0.000 0.282 44 T C 0.337 174.980 174.700 -0.095 0.000 0.990 44 T CA -0.327 61.697 62.100 -0.126 0.000 0.960 44 T CB 1.413 70.215 68.868 -0.111 0.000 0.948 44 T HN 1.025 nan 8.240 nan 0.000 0.438 45 G N 1.675 110.415 108.800 -0.100 0.000 3.015 45 G HA2 0.790 4.750 3.960 -0.001 0.000 0.281 45 G HA3 0.790 4.750 3.960 -0.001 0.000 0.281 45 G C -1.459 173.401 174.900 -0.066 0.000 1.386 45 G CA -1.153 43.902 45.100 -0.075 0.000 0.959 45 G HN 0.872 nan 8.290 nan 0.000 0.522 46 I N 0.763 121.306 120.570 -0.045 0.000 2.619 46 I HA 0.287 4.456 4.170 -0.001 0.000 0.292 46 I C 0.442 176.549 176.117 -0.015 0.000 1.100 46 I CA -0.839 60.445 61.300 -0.027 0.000 1.043 46 I CB 2.567 40.558 38.000 -0.014 0.000 1.239 46 I HN 0.679 nan 8.210 nan 0.000 0.420 47 T N 1.465 116.017 114.554 -0.003 0.000 2.900 47 T HA 0.220 4.570 4.350 -0.001 0.000 0.307 47 T C 0.006 174.718 174.700 0.020 0.000 1.065 47 T CA -0.695 61.413 62.100 0.013 0.000 1.105 47 T CB 0.677 69.560 68.868 0.025 0.000 0.979 47 T HN 0.666 nan 8.240 nan 0.000 0.544 48 N N 0.805 119.519 118.700 0.024 0.000 2.476 48 N HA 0.243 4.983 4.740 -0.001 0.000 0.287 48 N C 0.279 175.809 175.510 0.035 0.000 1.262 48 N CA -0.853 52.211 53.050 0.022 0.000 0.980 48 N CB -0.099 38.395 38.487 0.012 0.000 1.163 48 N HN 0.525 nan 8.380 nan 0.000 0.592 49 D N -1.670 118.748 120.400 0.030 0.000 2.311 49 D HA -0.123 4.517 4.640 -0.001 0.000 0.212 49 D C 0.355 176.686 176.300 0.051 0.000 0.972 49 D CA 1.014 55.036 54.000 0.037 0.000 0.887 49 D CB -0.111 40.705 40.800 0.027 0.000 0.915 49 D HN 0.566 nan 8.370 nan 0.000 0.497 50 D N -1.271 119.159 120.400 0.050 0.000 2.339 50 D HA 0.066 4.705 4.640 -0.001 0.000 0.217 50 D C 1.404 177.792 176.300 0.147 0.000 1.050 50 D CA 0.742 54.784 54.000 0.070 0.000 0.856 50 D CB 0.156 40.964 40.800 0.013 0.000 0.922 50 D HN 0.209 nan 8.370 nan 0.000 0.518 51 G N 1.040 109.915 108.800 0.126 0.000 2.143 51 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.249 51 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.249 51 G C 0.452 175.482 174.900 0.216 0.000 0.981 51 G CA 0.172 45.374 45.100 0.171 0.000 0.665 51 G HN 0.361 nan 8.290 nan 0.000 0.528 52 R N -1.267 119.300 120.500 0.113 0.000 2.782 52 R HA 0.731 5.070 4.340 -0.001 0.000 0.258 52 R C -0.575 175.748 176.300 0.039 0.000 1.055 52 R CA -0.152 55.989 56.100 0.069 0.000 1.065 52 R CB 1.709 31.995 30.300 -0.022 0.000 1.172 52 R HN 0.421 nan 8.270 nan 0.000 0.510 53 C N 2.913 122.229 119.300 0.026 0.000 3.123 53 C HA 0.367 4.827 4.460 -0.001 0.000 0.284 53 C C -2.388 172.597 174.990 -0.008 0.000 1.076 53 C CA -1.624 57.393 59.018 -0.001 0.000 1.416 53 C CB 0.146 27.872 27.740 -0.023 0.000 1.841 53 C HN 0.611 nan 8.230 nan 0.000 0.501 54 P HA 0.367 nan 4.420 nan 0.000 0.274 54 P C 0.671 177.959 177.300 -0.019 0.000 1.237 54 P CA 1.099 64.194 63.100 -0.008 0.000 0.793 54 P CB 0.706 32.401 31.700 -0.009 0.000 0.977 55 G N 0.935 109.722 108.800 -0.021 0.000 2.225 55 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.264 55 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.264 55 G C 0.624 175.501 174.900 -0.040 0.000 1.060 55 G CA 0.222 45.305 45.100 -0.027 0.000 0.833 55 G HN 0.496 nan 8.290 nan 0.000 0.498 56 L N -1.304 119.886 121.223 -0.055 0.000 2.141 56 L HA 0.405 4.744 4.340 -0.001 0.000 0.209 56 L C 1.470 178.307 176.870 -0.056 0.000 1.094 56 L CA 1.402 56.203 54.840 -0.066 0.000 0.763 56 L CB 0.083 42.091 42.059 -0.084 0.000 0.908 56 L HN 0.577 nan 8.230 nan 0.000 0.437 57 I N -2.041 118.488 120.570 -0.069 0.000 2.947 57 I HA 0.131 4.300 4.170 -0.001 0.000 0.301 57 I C -0.489 175.606 176.117 -0.036 0.000 1.453 57 I CA -0.671 60.607 61.300 -0.036 0.000 0.984 57 I CB 2.343 40.324 38.000 -0.031 0.000 1.333 57 I HN -0.133 nan 8.210 nan 0.000 0.475 58 T N 1.407 115.971 114.554 0.017 0.000 2.913 58 T HA 0.288 4.637 4.350 -0.001 0.000 0.287 58 T C 0.771 175.512 174.700 0.069 0.000 1.008 58 T CA -0.562 61.556 62.100 0.030 0.000 1.067 58 T CB 1.767 70.659 68.868 0.040 0.000 0.996 58 T HN 0.651 nan 8.240 nan 0.000 0.513 59 K N 0.956 121.399 120.400 0.071 0.000 2.063 59 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 59 K C 2.059 178.757 176.600 0.164 0.000 1.048 59 K CA 1.739 58.105 56.287 0.132 0.000 0.928 59 K CB -0.546 32.016 32.500 0.103 0.000 0.713 59 K HN 0.766 nan 8.250 nan 0.000 0.442 60 E N -0.273 119.993 120.200 0.110 0.000 2.085 60 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 60 E C 1.493 178.163 176.600 0.116 0.000 0.994 60 E CA 1.348 57.806 56.400 0.096 0.000 0.801 60 E CB -0.221 29.518 29.700 0.065 0.000 0.743 60 E HN 0.343 nan 8.360 nan 0.000 0.453 61 N N -0.077 118.705 118.700 0.137 0.000 2.412 61 N HA -0.087 4.653 4.740 -0.001 0.000 0.184 61 N C -0.293 175.376 175.510 0.265 0.000 1.101 61 N CA -0.046 53.098 53.050 0.157 0.000 0.881 61 N CB -0.011 38.554 38.487 0.129 0.000 0.969 61 N HN -0.059 nan 8.380 nan 0.000 0.459 62 F N 3.217 123.216 119.950 0.082 0.000 2.651 62 F HA 0.244 4.771 4.527 -0.001 0.000 0.347 62 F C 0.311 176.180 175.800 0.115 0.000 1.284 62 F CA -1.462 56.591 58.000 0.088 0.000 1.175 62 F CB -0.851 38.163 39.000 0.024 0.000 1.542 62 F HN -0.024 nan 8.300 nan 0.000 0.661 63 I N 1.184 121.801 120.570 0.079 0.000 2.783 63 I HA 0.776 4.945 4.170 -0.001 0.000 0.312 63 I C 0.204 176.260 176.117 -0.103 0.000 0.988 63 I CA -1.255 60.018 61.300 -0.045 0.000 1.182 63 I CB 1.178 39.182 38.000 0.008 0.000 1.368 63 I HN 0.349 nan 8.210 nan 0.000 0.511 64 A N 2.653 125.400 122.820 -0.122 0.000 2.498 64 A HA 0.654 4.974 4.320 -0.001 0.000 0.239 64 A C 0.469 178.030 177.584 -0.039 0.000 1.068 64 A CA 0.716 52.694 52.037 -0.097 0.000 0.766 64 A CB -0.564 18.389 19.000 -0.078 0.000 1.003 64 A HN 1.466 nan 8.150 nan 0.000 0.497 65 G N -0.701 108.103 108.800 0.005 0.000 2.333 65 G HA2 0.447 4.407 3.960 -0.001 0.000 0.288 65 G HA3 0.447 4.407 3.960 -0.001 0.000 0.288 65 G C -1.425 173.445 174.900 -0.050 0.000 1.286 65 G CA -0.122 44.927 45.100 -0.086 0.000 0.865 65 G HN 1.248 nan 8.290 nan 0.000 0.506 66 V N 1.003 120.808 119.914 -0.183 0.000 2.370 66 V HA 0.613 4.732 4.120 -0.001 0.000 0.279 66 V C -0.709 175.279 176.094 -0.176 0.000 1.029 66 V CA -0.406 61.839 62.300 -0.091 0.000 0.870 66 V CB 0.490 32.270 31.823 -0.072 0.000 0.984 66 V HN 0.580 nan 8.190 nan 0.000 0.451 67 Y N 3.100 123.254 120.300 -0.243 0.000 2.567 67 Y HA 0.691 5.240 4.550 -0.001 0.000 0.333 67 Y C 0.228 175.834 175.900 -0.490 0.000 1.106 67 Y CA -0.862 57.034 58.100 -0.341 0.000 1.157 67 Y CB 1.948 40.018 38.460 -0.651 0.000 1.277 67 Y HN 0.527 nan 8.280 nan 0.000 0.490 68 K N 2.066 122.341 120.400 -0.208 0.000 2.535 68 K HA 0.513 4.832 4.320 -0.001 0.000 0.250 68 K C -1.926 174.627 176.600 -0.080 0.000 0.948 68 K CA -0.475 55.614 56.287 -0.331 0.000 0.796 68 K CB 1.138 33.068 32.500 -0.951 0.000 1.216 68 K HN 0.733 nan 8.250 nan 0.000 0.432 69 M N 4.031 123.655 119.600 0.040 0.000 2.149 69 M HA 0.361 4.841 4.480 -0.001 0.000 0.342 69 M C -0.431 175.805 176.300 -0.108 0.000 1.068 69 M CA -0.678 54.600 55.300 -0.038 0.000 0.991 69 M CB 1.733 34.328 32.600 -0.008 0.000 1.596 69 M HN 0.477 nan 8.290 nan 0.000 0.439 70 R N 3.552 123.943 120.500 -0.181 0.000 2.229 70 R HA 0.485 4.824 4.340 -0.001 0.000 0.332 70 R C -1.719 174.447 176.300 -0.223 0.000 0.989 70 R CA -0.278 55.761 56.100 -0.102 0.000 0.842 70 R CB 0.722 30.983 30.300 -0.066 0.000 1.119 70 R HN 0.505 nan 8.270 nan 0.000 0.456 71 F N 2.683 122.605 119.950 -0.047 0.000 2.410 71 F HA 0.230 4.757 4.527 -0.001 0.000 0.349 71 F C 0.729 176.525 175.800 -0.007 0.000 1.117 71 F CA -0.615 57.346 58.000 -0.065 0.000 1.104 71 F CB 1.483 40.403 39.000 -0.134 0.000 1.122 71 F HN 0.297 nan 8.300 nan 0.000 0.483 72 E N 2.508 122.790 120.200 0.136 0.000 1.964 72 E HA 0.049 4.399 4.350 -0.001 0.000 0.264 72 E C 1.163 177.867 176.600 0.174 0.000 1.120 72 E CA 0.057 56.546 56.400 0.147 0.000 1.061 72 E CB 0.380 30.130 29.700 0.082 0.000 1.190 72 E HN 0.767 nan 8.360 nan 0.000 0.459 73 T N -1.901 112.776 114.554 0.205 0.000 2.821 73 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 73 T C 1.930 176.862 174.700 0.387 0.000 1.046 73 T CA 1.015 63.265 62.100 0.249 0.000 1.139 73 T CB -0.111 68.912 68.868 0.257 0.000 0.871 73 T HN 0.354 nan 8.240 nan 0.000 0.454 74 G N 1.617 110.602 108.800 0.309 0.000 2.418 74 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.217 74 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.217 74 G C 1.696 176.737 174.900 0.234 0.000 1.158 74 G CA 0.646 45.911 45.100 0.275 0.000 0.771 74 G HN 0.527 nan 8.290 nan 0.000 0.545 75 K N -0.921 119.589 120.400 0.185 0.000 2.217 75 K HA 0.028 4.348 4.320 -0.001 0.000 0.202 75 K C 2.049 178.711 176.600 0.103 0.000 1.051 75 K CA 0.581 56.942 56.287 0.124 0.000 0.952 75 K CB -0.236 32.320 32.500 0.094 0.000 0.736 75 K HN 0.421 nan 8.250 nan 0.000 0.453 76 Y N -0.329 119.956 120.300 -0.026 0.000 2.145 76 Y HA -0.245 4.304 4.550 -0.001 0.000 0.286 76 Y C 1.499 177.268 175.900 -0.219 0.000 1.145 76 Y CA 1.522 59.512 58.100 -0.184 0.000 1.148 76 Y CB -0.264 37.990 38.460 -0.342 0.000 0.981 76 Y HN 0.074 nan 8.280 nan 0.000 0.507 77 W N 0.457 121.765 121.300 0.013 0.000 2.418 77 W HA -0.087 4.572 4.660 -0.001 0.000 0.292 77 W C 2.208 178.667 176.519 -0.099 0.000 1.213 77 W CA 1.167 58.461 57.345 -0.086 0.000 1.283 77 W CB -0.453 29.024 29.460 0.029 0.000 1.119 77 W HN 0.074 nan 8.180 nan 0.000 0.542 78 D N 0.062 120.559 120.400 0.162 0.000 2.117 78 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 78 D C 2.176 178.486 176.300 0.016 0.000 0.987 78 D CA 1.732 55.783 54.000 0.085 0.000 0.829 78 D CB -0.403 40.443 40.800 0.077 0.000 0.961 78 D HN -0.009 nan 8.370 nan 0.000 0.460 79 A N -0.475 122.323 122.820 -0.038 0.000 2.248 79 A HA 0.006 4.326 4.320 -0.001 0.000 0.210 79 A C 1.787 179.302 177.584 -0.115 0.000 1.174 79 A CA 0.571 52.564 52.037 -0.073 0.000 0.750 79 A CB -0.369 18.577 19.000 -0.089 0.000 0.780 79 A HN 0.343 nan 8.150 nan 0.000 0.478 80 L N -2.026 119.123 121.223 -0.123 0.000 2.766 80 L HA 0.264 4.603 4.340 -0.001 0.000 0.242 80 L C 1.464 178.339 176.870 0.008 0.000 1.136 80 L CA 0.498 55.275 54.840 -0.106 0.000 0.933 80 L CB 0.294 42.228 42.059 -0.208 0.000 1.241 80 L HN 0.521 nan 8.230 nan 0.000 0.522 81 G N 0.716 109.533 108.800 0.028 0.000 2.137 81 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.237 81 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.237 81 G C -0.013 174.931 174.900 0.072 0.000 1.002 81 G CA 0.038 45.164 45.100 0.045 0.000 0.702 81 G HN 0.431 nan 8.290 nan 0.000 0.515 82 E N -0.759 119.513 120.200 0.120 0.000 2.369 82 E HA 0.572 4.922 4.350 -0.001 0.000 0.270 82 E C -0.548 176.101 176.600 0.082 0.000 0.909 82 E CA -0.639 55.825 56.400 0.106 0.000 0.775 82 E CB 1.918 31.711 29.700 0.154 0.000 1.270 82 E HN 0.061 nan 8.360 nan 0.000 0.445 83 T N 0.093 114.627 114.554 -0.033 0.000 2.922 83 T HA 0.299 4.649 4.350 -0.001 0.000 0.285 83 T C -0.919 173.605 174.700 -0.293 0.000 1.005 83 T CA -0.301 61.753 62.100 -0.076 0.000 1.061 83 T CB 0.618 69.456 68.868 -0.050 0.000 1.007 83 T HN 0.484 nan 8.240 nan 0.000 0.502 84 C N 4.981 124.147 119.300 -0.224 0.000 2.455 84 C HA 0.549 5.008 4.460 -0.001 0.000 0.320 84 C C 1.419 176.243 174.990 -0.276 0.000 1.226 84 C CA -0.998 57.792 59.018 -0.381 0.000 1.569 84 C CB -0.157 27.566 27.740 -0.029 0.000 2.200 84 C HN 1.045 nan 8.230 nan 0.000 0.491 85 F N 3.330 122.892 119.950 -0.647 0.000 2.216 85 F HA 0.144 4.671 4.527 -0.001 0.000 0.300 85 F C 0.111 175.571 175.800 -0.568 0.000 1.085 85 F CA 1.136 58.770 58.000 -0.609 0.000 1.326 85 F CB -0.159 38.387 39.000 -0.756 0.000 1.027 85 F HN 0.679 nan 8.300 nan 0.000 0.497 86 Y N 1.268 121.498 120.300 -0.117 0.000 2.331 86 Y HA 0.331 4.880 4.550 -0.001 0.000 0.338 86 Y C -1.424 174.397 175.900 -0.133 0.000 0.976 86 Y CA -3.096 54.889 58.100 -0.192 0.000 1.137 86 Y CB 0.334 38.763 38.460 -0.051 0.000 1.172 86 Y HN -0.174 nan 8.280 nan 0.000 0.478 87 P HA -0.118 nan 4.420 nan 0.000 0.221 87 P C -0.789 176.593 177.300 0.137 0.000 1.150 87 P CA 1.523 64.621 63.100 -0.004 0.000 0.800 87 P CB 0.313 31.979 31.700 -0.058 0.000 0.787 88 Y N -4.346 116.001 120.300 0.079 0.000 2.689 88 Y HA 0.646 5.195 4.550 -0.001 0.000 0.333 88 Y C -1.483 174.408 175.900 -0.014 0.000 1.208 88 Y CA -1.705 56.423 58.100 0.046 0.000 1.055 88 Y CB 0.639 39.112 38.460 0.021 0.000 1.304 88 Y HN -0.411 nan 8.280 nan 0.000 0.455 89 V N 1.670 121.662 119.914 0.130 0.000 2.483 89 V HA 0.389 4.509 4.120 -0.001 0.000 0.297 89 V C -0.924 175.242 176.094 0.120 0.000 1.027 89 V CA -0.826 61.399 62.300 -0.124 0.000 0.855 89 V CB 1.549 33.004 31.823 -0.613 0.000 0.995 89 V HN 0.793 nan 8.190 nan 0.000 0.424 90 E N 5.141 125.403 120.200 0.105 0.000 2.158 90 E HA 0.588 4.937 4.350 -0.001 0.000 0.271 90 E C -1.142 175.512 176.600 0.091 0.000 0.911 90 E CA -0.564 55.887 56.400 0.085 0.000 0.767 90 E CB 2.693 32.382 29.700 -0.018 0.000 1.120 90 E HN 0.539 nan 8.360 nan 0.000 0.405 91 I N 3.119 123.791 120.570 0.169 0.000 2.355 91 I HA 0.238 4.407 4.170 -0.001 0.000 0.288 91 I C -0.570 175.694 176.117 0.244 0.000 0.999 91 I CA -0.931 60.510 61.300 0.236 0.000 1.163 91 I CB 1.462 39.655 38.000 0.322 0.000 1.316 91 I HN 0.168 nan 8.210 nan 0.000 0.454 92 V N 7.481 127.509 119.914 0.190 0.000 2.398 92 V HA 0.527 4.646 4.120 -0.001 0.000 0.286 92 V C -0.464 175.783 176.094 0.256 0.000 1.026 92 V CA -0.564 61.799 62.300 0.105 0.000 0.868 92 V CB 1.077 32.956 31.823 0.094 0.000 0.982 92 V HN 0.570 nan 8.190 nan 0.000 0.443 93 F N 1.047 121.094 119.950 0.163 0.000 2.601 93 F HA 0.767 5.293 4.527 -0.001 0.000 0.309 93 F C -0.260 175.633 175.800 0.154 0.000 1.089 93 F CA -0.894 57.188 58.000 0.137 0.000 0.940 93 F CB 1.427 40.489 39.000 0.103 0.000 1.273 93 F HN 0.240 nan 8.300 nan 0.000 0.450 94 T N 4.449 119.168 114.554 0.276 0.000 2.767 94 T HA 0.514 4.863 4.350 -0.001 0.000 0.288 94 T C -0.332 174.465 174.700 0.162 0.000 0.963 94 T CA -0.308 61.892 62.100 0.166 0.000 1.019 94 T CB 0.747 69.686 68.868 0.118 0.000 0.923 94 T HN 0.371 nan 8.240 nan 0.000 0.468 95 I N 4.522 125.150 120.570 0.098 0.000 2.330 95 I HA 0.258 4.428 4.170 -0.001 0.000 0.289 95 I C 1.581 177.671 176.117 -0.046 0.000 1.001 95 I CA -0.452 60.800 61.300 -0.080 0.000 1.193 95 I CB 0.857 38.704 38.000 -0.254 0.000 1.345 95 I HN 0.817 nan 8.210 nan 0.000 0.461 96 T N 1.617 116.170 114.554 -0.002 0.000 3.056 96 T HA 0.122 4.471 4.350 -0.001 0.000 0.243 96 T C 0.822 175.533 174.700 0.019 0.000 0.995 96 T CA 0.017 62.123 62.100 0.011 0.000 1.091 96 T CB 0.103 68.996 68.868 0.042 0.000 0.990 96 T HN 0.320 nan 8.240 nan 0.000 0.464 97 N N 2.357 121.114 118.700 0.094 0.000 2.558 97 N HA 0.201 4.941 4.740 -0.001 0.000 0.233 97 N C 0.732 176.341 175.510 0.165 0.000 1.038 97 N CA 0.056 53.183 53.050 0.129 0.000 0.934 97 N CB 1.133 39.726 38.487 0.176 0.000 1.175 97 N HN 0.312 nan 8.380 nan 0.000 0.512 98 T N 0.465 115.037 114.554 0.030 0.000 3.160 98 T HA -0.066 4.283 4.350 -0.001 0.000 0.257 98 T C 1.436 176.232 174.700 0.161 0.000 1.147 98 T CA 1.280 63.363 62.100 -0.027 0.000 1.064 98 T CB -0.087 68.687 68.868 -0.158 0.000 0.949 98 T HN 0.456 nan 8.240 nan 0.000 0.526 99 S N -0.357 115.438 115.700 0.158 0.000 2.593 99 S HA 0.225 4.694 4.470 -0.001 0.000 0.217 99 S C 0.562 175.257 174.600 0.158 0.000 0.966 99 S CA -0.581 57.705 58.200 0.144 0.000 0.914 99 S CB -0.081 63.173 63.200 0.090 0.000 0.776 99 S HN 0.686 nan 8.310 nan 0.000 0.523 100 Q N 0.783 120.707 119.800 0.207 0.000 2.248 100 Q HA 0.391 4.730 4.340 -0.001 0.000 0.263 100 Q C -0.673 175.387 176.000 0.100 0.000 1.007 100 Q CA -0.841 54.994 55.803 0.054 0.000 0.877 100 Q CB 0.985 29.607 28.738 -0.194 0.000 1.315 100 Q HN 0.425 nan 8.270 nan 0.000 0.454 101 H N 1.025 120.022 119.070 -0.121 0.000 2.525 101 H HA 0.216 4.771 4.556 -0.001 0.000 0.339 101 H C -1.430 173.720 175.328 -0.295 0.000 1.109 101 H CA -0.145 55.853 56.048 -0.084 0.000 1.352 101 H CB 0.491 30.213 29.762 -0.067 0.000 1.461 101 H HN 0.589 nan 8.280 nan 0.000 0.533 102 Y N 4.036 124.077 120.300 -0.430 0.000 2.338 102 Y HA 0.166 4.715 4.550 -0.001 0.000 0.328 102 Y C 0.183 175.926 175.900 -0.261 0.000 0.965 102 Y CA -0.661 57.311 58.100 -0.214 0.000 1.208 102 Y CB 0.852 39.218 38.460 -0.157 0.000 1.132 102 Y HN 0.589 nan 8.280 nan 0.000 0.469 103 H N 3.976 123.029 119.070 -0.029 0.000 2.504 103 H HA 0.557 5.112 4.556 -0.001 0.000 0.322 103 H C -1.070 174.177 175.328 -0.135 0.000 1.055 103 H CA -0.665 55.372 56.048 -0.020 0.000 1.231 103 H CB 1.531 31.352 29.762 0.098 0.000 1.417 103 H HN 0.571 nan 8.280 nan 0.000 0.472 104 V N 4.735 124.350 119.914 -0.499 0.000 2.315 104 V HA 0.405 4.524 4.120 -0.001 0.000 0.265 104 V C -2.933 172.882 176.094 -0.465 0.000 1.019 104 V CA -1.846 60.173 62.300 -0.469 0.000 0.824 104 V CB 0.552 32.099 31.823 -0.459 0.000 1.072 104 V HN 0.532 nan 8.190 nan 0.000 0.448 105 P HA 0.530 nan 4.420 nan 0.000 0.278 105 P C -0.996 176.048 177.300 -0.426 0.000 1.266 105 P CA -0.542 62.280 63.100 -0.464 0.000 0.807 105 P CB 2.173 33.641 31.700 -0.387 0.000 1.094 106 L N 1.097 122.079 121.223 -0.403 0.000 2.404 106 L HA 0.407 4.747 4.340 -0.001 0.000 0.272 106 L C -1.496 175.206 176.870 -0.281 0.000 0.980 106 L CA -0.675 53.886 54.840 -0.465 0.000 0.836 106 L CB 0.954 42.438 42.059 -0.958 0.000 1.238 106 L HN 0.021 nan 8.230 nan 0.000 0.408 107 L N 6.069 127.212 121.223 -0.133 0.000 2.264 107 L HA 0.632 4.971 4.340 -0.001 0.000 0.289 107 L C -0.576 176.303 176.870 0.014 0.000 1.044 107 L CA -0.136 54.676 54.840 -0.047 0.000 0.807 107 L CB 1.274 43.350 42.059 0.028 0.000 1.192 107 L HN 0.559 nan 8.230 nan 0.000 0.425 108 L N 2.894 124.142 121.223 0.041 0.000 2.401 108 L HA 0.875 5.214 4.340 -0.001 0.000 0.266 108 L C -0.008 177.047 176.870 0.308 0.000 0.991 108 L CA 0.172 55.109 54.840 0.162 0.000 0.818 108 L CB 2.146 44.257 42.059 0.087 0.000 1.321 108 L HN 0.766 nan 8.230 nan 0.000 0.413 109 S N 3.229 119.139 115.700 0.350 0.000 2.851 109 S HA 0.597 5.066 4.470 -0.001 0.000 0.317 109 S C 0.740 175.381 174.600 0.067 0.000 1.144 109 S CA -0.811 57.585 58.200 0.327 0.000 0.862 109 S CB 1.415 64.730 63.200 0.191 0.000 1.259 109 S HN 0.634 nan 8.310 nan 0.000 0.564 110 R N -0.764 119.401 120.500 -0.557 0.000 2.189 110 R HA 0.125 4.465 4.340 -0.001 0.000 0.223 110 R C -0.079 175.695 176.300 -0.877 0.000 1.092 110 R CA 1.272 56.690 56.100 -1.136 0.000 0.989 110 R CB -0.381 29.096 30.300 -1.371 0.000 0.876 110 R HN 0.638 nan 8.270 nan 0.000 0.457 111 F N -0.467 119.465 119.950 -0.029 0.000 2.815 111 F HA 0.212 4.738 4.527 -0.001 0.000 0.323 111 F C -0.083 175.850 175.800 0.222 0.000 1.151 111 F CA -0.534 57.482 58.000 0.027 0.000 1.191 111 F CB 0.930 39.844 39.000 -0.145 0.000 1.069 111 F HN -0.182 nan 8.300 nan 0.000 0.514 112 S N -0.076 115.914 115.700 0.484 0.000 2.578 112 S HA 0.730 5.199 4.470 -0.001 0.000 0.272 112 S C -1.450 173.326 174.600 0.292 0.000 1.145 112 S CA -0.749 57.654 58.200 0.337 0.000 0.835 112 S CB 1.937 65.246 63.200 0.181 0.000 1.104 112 S HN 0.314 nan 8.310 nan 0.000 0.458 113 Y N -1.016 119.286 120.300 0.002 0.000 2.592 113 Y HA 0.849 5.399 4.550 -0.001 0.000 0.334 113 Y C -0.902 174.945 175.900 -0.088 0.000 1.136 113 Y CA -0.356 57.690 58.100 -0.091 0.000 1.042 113 Y CB 1.030 39.350 38.460 -0.234 0.000 1.325 113 Y HN 1.371 nan 8.280 nan 0.000 0.457 114 S N 1.520 117.294 115.700 0.123 0.000 2.579 114 S HA 0.844 5.314 4.470 -0.001 0.000 0.272 114 S C -1.466 173.183 174.600 0.082 0.000 1.141 114 S CA -0.114 58.125 58.200 0.065 0.000 0.843 114 S CB 2.234 65.460 63.200 0.044 0.000 1.122 114 S HN 1.233 nan 8.310 nan 0.000 0.468 115 T N 1.183 115.786 114.554 0.081 0.000 2.868 115 T HA 0.772 5.122 4.350 -0.001 0.000 0.306 115 T C -2.114 172.647 174.700 0.102 0.000 1.224 115 T CA -0.507 61.590 62.100 -0.003 0.000 1.012 115 T CB 1.246 70.093 68.868 -0.035 0.000 1.221 115 T HN 1.334 nan 8.240 nan 0.000 0.499 116 Y N 0.207 120.497 120.300 -0.017 0.000 2.641 116 Y HA 0.669 5.219 4.550 -0.000 0.000 0.333 116 Y C -0.890 175.007 175.900 -0.005 0.000 1.174 116 Y CA -1.406 56.695 58.100 0.002 0.000 1.057 116 Y CB 1.034 39.502 38.460 0.014 0.000 1.322 116 Y HN 0.641 nan 8.280 nan 0.000 0.457 117 R N 1.702 122.330 120.500 0.213 0.000 2.390 117 R HA 0.662 5.002 4.340 -0.001 0.000 0.291 117 R C -0.310 176.163 176.300 0.288 0.000 1.070 117 R CA 0.406 56.585 56.100 0.132 0.000 1.014 117 R CB 0.793 31.173 30.300 0.133 0.000 1.007 117 R HN 1.105 nan 8.270 nan 0.000 0.466 118 G N 0.668 109.587 108.800 0.198 0.000 3.135 118 G HA2 0.446 4.405 3.960 -0.001 0.000 0.278 118 G HA3 0.446 4.405 3.960 -0.001 0.000 0.278 118 G C -1.401 173.604 174.900 0.174 0.000 1.302 118 G CA -0.321 44.939 45.100 0.267 0.000 0.880 118 G HN 0.590 nan 8.290 nan 0.000 0.574 119 S N 0.000 115.791 115.700 0.152 0.000 2.498 119 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 119 S CA 0.000 58.285 58.200 0.142 0.000 1.107 119 S CB 0.000 63.215 63.200 0.024 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517