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 2npt_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSSPKKQNDV RVKFEHRGEK RILQFPRPVK LEDLRSKAKI AFGQSMDLHY DATA SEQUENCE TNNELVIPLT TQDDLDKAVE LLDRSIHMKS LKILLVIN 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.600 174.600 0.000 0.000 1.055 35 S CA 0.000 58.200 58.200 0.000 0.000 1.107 35 S CB 0.000 63.200 63.200 0.000 0.000 0.593 36 S N 2.523 118.223 115.700 0.000 0.000 2.754 36 S HA 0.424 4.894 4.470 0.000 0.000 0.247 36 S C 0.358 174.958 174.600 0.000 0.000 1.031 36 S CA 0.274 58.474 58.200 0.000 0.000 1.014 36 S CB -0.240 62.960 63.200 0.000 0.000 0.918 36 S HN 1.264 nan 8.310 nan 0.000 0.519 37 S N 1.480 117.180 115.700 0.000 0.000 2.687 37 S HA 0.748 5.218 4.470 0.000 0.000 0.283 37 S C -2.717 171.884 174.600 0.001 0.000 1.170 37 S CA -1.106 57.094 58.200 0.000 0.000 1.008 37 S CB -0.392 62.808 63.200 -0.000 0.000 1.026 37 S HN 0.253 nan 8.310 nan 0.000 0.541 38 P HA 0.308 nan 4.420 nan 0.000 0.269 38 P C -0.549 176.752 177.300 0.002 0.000 1.209 38 P CA -0.191 62.910 63.100 0.001 0.000 0.776 38 P CB 0.120 31.820 31.700 0.001 0.000 0.876 39 K N 0.660 121.062 120.400 0.003 0.000 2.403 39 K HA 0.495 4.816 4.320 0.000 0.000 0.235 39 K C 0.508 177.110 176.600 0.004 0.000 1.142 39 K CA -0.484 55.805 56.287 0.003 0.000 1.114 39 K CB -0.937 31.564 32.500 0.003 0.000 1.777 39 K HN 0.667 nan 8.250 nan 0.000 0.424 40 K N 2.065 122.467 120.400 0.003 0.000 2.472 40 K HA 0.128 4.448 4.320 0.000 0.000 0.280 40 K C 0.226 176.829 176.600 0.005 0.000 1.028 40 K CA 0.150 56.440 56.287 0.005 0.000 1.045 40 K CB -0.253 32.249 32.500 0.003 0.000 0.902 40 K HN 0.808 nan 8.250 nan 0.000 0.478 41 Q N 1.148 120.953 119.800 0.008 0.000 2.171 41 Q HA 0.184 4.525 4.340 0.000 0.000 0.217 41 Q C -0.003 176.003 176.000 0.010 0.000 0.995 41 Q CA -0.970 54.837 55.803 0.008 0.000 0.979 41 Q CB 0.624 29.367 28.738 0.009 0.000 1.152 41 Q HN 0.913 nan 8.270 nan 0.000 0.525 42 N N 1.337 120.042 118.700 0.009 0.000 2.483 42 N HA 0.006 4.746 4.740 0.000 0.000 0.264 42 N C -0.818 174.703 175.510 0.020 0.000 1.197 42 N CA 0.143 53.199 53.050 0.011 0.000 0.927 42 N CB 0.314 38.806 38.487 0.007 0.000 1.065 42 N HN 0.299 nan 8.380 nan 0.000 0.461 43 D N 0.508 120.922 120.400 0.023 0.000 2.357 43 D HA 0.141 4.781 4.640 0.000 0.000 0.242 43 D C -0.079 176.252 176.300 0.052 0.000 1.153 43 D CA -0.225 53.801 54.000 0.043 0.000 0.918 43 D CB 1.043 41.863 40.800 0.034 0.000 1.181 43 D HN 0.216 nan 8.370 nan 0.000 0.435 44 V N 2.233 122.201 119.914 0.091 0.000 2.364 44 V HA 0.179 4.300 4.120 0.000 0.000 0.272 44 V C 0.666 176.833 176.094 0.121 0.000 1.036 44 V CA -0.525 61.824 62.300 0.082 0.000 0.880 44 V CB 0.926 32.785 31.823 0.060 0.000 0.991 44 V HN 0.331 nan 8.190 nan 0.000 0.460 45 R N 4.142 124.681 120.500 0.064 0.000 2.248 45 R HA 0.488 4.828 4.340 0.000 0.000 0.328 45 R C -1.030 175.290 176.300 0.034 0.000 1.067 45 R CA -0.147 55.989 56.100 0.059 0.000 0.924 45 R CB 0.809 31.123 30.300 0.024 0.000 1.013 45 R HN 0.562 nan 8.270 nan 0.000 0.454 46 V N 5.105 125.050 119.914 0.052 0.000 2.459 46 V HA 0.282 4.402 4.120 0.000 0.000 0.295 46 V C -0.329 175.665 176.094 -0.167 0.000 1.029 46 V CA -0.717 61.511 62.300 -0.119 0.000 0.874 46 V CB 1.720 33.368 31.823 -0.292 0.000 0.985 46 V HN 0.662 nan 8.190 nan 0.000 0.438 47 K N 4.398 124.695 120.400 -0.173 0.000 2.389 47 K HA 0.517 4.837 4.320 0.000 0.000 0.261 47 K C -1.310 175.263 176.600 -0.045 0.000 1.014 47 K CA -0.398 55.852 56.287 -0.062 0.000 0.920 47 K CB 0.507 33.005 32.500 -0.004 0.000 1.149 47 K HN 0.408 nan 8.250 nan 0.000 0.444 48 F N 2.095 122.144 119.950 0.165 0.000 2.375 48 F HA 0.304 4.831 4.527 0.000 0.000 0.333 48 F C 0.520 176.435 175.800 0.192 0.000 1.104 48 F CA -0.311 57.805 58.000 0.194 0.000 1.149 48 F CB 1.312 40.502 39.000 0.317 0.000 1.190 48 F HN 0.504 nan 8.300 nan 0.000 0.533 49 E N 1.616 122.020 120.200 0.340 0.000 2.256 49 E HA 0.344 4.694 4.350 0.000 0.000 0.268 49 E C -1.975 174.639 176.600 0.024 0.000 0.877 49 E CA -0.787 55.720 56.400 0.179 0.000 0.757 49 E CB 1.337 31.095 29.700 0.095 0.000 1.183 49 E HN 0.722 nan 8.360 nan 0.000 0.418 50 H N 3.448 122.342 119.070 -0.294 0.000 3.017 50 H HA 0.342 4.898 4.556 0.000 0.000 0.340 50 H C -0.907 174.241 175.328 -0.301 0.000 1.014 50 H CA -0.368 55.357 56.048 -0.538 0.000 1.341 50 H CB 0.680 29.614 29.762 -1.381 0.000 1.739 50 H HN 0.671 nan 8.280 nan 0.000 0.506 51 R N 3.700 123.789 120.500 -0.685 0.000 3.322 51 R HA -0.226 4.114 4.340 0.000 0.000 0.253 51 R C 0.970 177.163 176.300 -0.179 0.000 0.987 51 R CA 1.142 56.975 56.100 -0.445 0.000 0.666 51 R CB -1.685 28.287 30.300 -0.547 0.000 1.072 51 R HN 1.210 nan 8.270 nan 0.000 0.447 52 G N -0.464 108.270 108.800 -0.110 0.000 2.205 52 G HA2 -0.388 3.572 3.960 0.000 0.000 0.261 52 G HA3 -0.388 3.572 3.960 0.000 0.000 0.261 52 G C -0.065 174.857 174.900 0.036 0.000 0.980 52 G CA 0.473 45.555 45.100 -0.030 0.000 0.632 52 G HN 0.555 nan 8.290 nan 0.000 0.533 53 E N 0.813 121.067 120.200 0.089 0.000 2.175 53 E HA 0.594 4.944 4.350 0.000 0.000 0.278 53 E C 0.068 176.841 176.600 0.288 0.000 0.969 53 E CA -0.725 55.801 56.400 0.210 0.000 0.796 53 E CB 0.515 30.427 29.700 0.353 0.000 1.104 53 E HN 0.311 nan 8.360 nan 0.000 0.395 54 K N 3.746 124.284 120.400 0.231 0.000 2.203 54 K HA 0.542 4.862 4.320 0.000 0.000 0.251 54 K C -0.566 176.173 176.600 0.232 0.000 0.944 54 K CA -1.044 55.389 56.287 0.242 0.000 0.829 54 K CB 1.691 34.279 32.500 0.147 0.000 1.125 54 K HN 0.360 nan 8.250 nan 0.000 0.430 55 R N 2.202 122.871 120.500 0.281 0.000 2.621 55 R HA 0.490 4.830 4.340 0.000 0.000 0.284 55 R C -0.773 175.660 176.300 0.221 0.000 0.998 55 R CA -0.671 55.564 56.100 0.225 0.000 0.895 55 R CB 1.511 31.959 30.300 0.246 0.000 1.195 55 R HN 0.609 nan 8.270 nan 0.000 0.450 56 I N 4.099 124.750 120.570 0.135 0.000 2.378 56 I HA 0.469 4.639 4.170 0.000 0.000 0.291 56 I C -0.308 175.862 176.117 0.087 0.000 0.992 56 I CA -0.690 60.668 61.300 0.097 0.000 1.154 56 I CB 1.490 39.522 38.000 0.054 0.000 1.315 56 I HN 0.244 nan 8.210 nan 0.000 0.448 57 L N 5.778 127.061 121.223 0.099 0.000 2.388 57 L HA 0.479 4.819 4.340 0.000 0.000 0.264 57 L C -0.807 176.057 176.870 -0.010 0.000 0.998 57 L CA -0.751 54.099 54.840 0.017 0.000 0.817 57 L CB 2.423 44.501 42.059 0.032 0.000 1.338 57 L HN 0.533 nan 8.230 nan 0.000 0.414 58 Q N 1.823 121.547 119.800 -0.127 0.000 2.271 58 Q HA 0.548 4.888 4.340 0.000 0.000 0.258 58 Q C -1.561 174.297 176.000 -0.237 0.000 0.936 58 Q CA -0.263 55.502 55.803 -0.064 0.000 0.909 58 Q CB 1.986 30.698 28.738 -0.042 0.000 1.253 58 Q HN 0.296 nan 8.270 nan 0.000 0.440 59 F N 3.506 123.457 119.950 0.002 0.000 2.444 59 F HA 0.392 4.919 4.527 -0.000 0.000 0.342 59 F C -1.987 173.816 175.800 0.005 0.000 1.121 59 F CA -2.497 55.509 58.000 0.011 0.000 0.997 59 F CB 1.558 40.565 39.000 0.012 0.000 1.130 59 F HN 0.371 nan 8.300 nan 0.000 0.454 60 P HA 0.172 nan 4.420 nan 0.000 0.275 60 P C -0.727 176.634 177.300 0.103 0.000 1.227 60 P CA -0.340 62.813 63.100 0.088 0.000 0.781 60 P CB 0.882 32.612 31.700 0.050 0.000 0.906 61 R N 2.917 123.457 120.500 0.066 0.000 2.531 61 R HA 0.386 4.726 4.340 0.000 0.000 0.273 61 R C -1.473 174.849 176.300 0.037 0.000 1.070 61 R CA -1.402 54.727 56.100 0.048 0.000 1.112 61 R CB -0.382 29.936 30.300 0.029 0.000 1.049 61 R HN 0.491 nan 8.270 nan 0.000 0.508 62 P HA 0.105 nan 4.420 nan 0.000 0.279 62 P C -0.667 176.652 177.300 0.033 0.000 1.239 62 P CA -0.328 62.785 63.100 0.022 0.000 0.789 62 P CB 0.906 32.612 31.700 0.010 0.000 0.933 63 V N 3.638 123.564 119.914 0.020 0.000 2.546 63 V HA 0.222 4.342 4.120 0.000 0.000 0.284 63 V C 0.669 176.750 176.094 -0.020 0.000 1.050 63 V CA -0.092 62.215 62.300 0.012 0.000 0.981 63 V CB 0.672 32.468 31.823 -0.046 0.000 0.990 63 V HN 0.542 nan 8.190 nan 0.000 0.474 64 K N 2.679 123.074 120.400 -0.009 0.000 2.259 64 K HA 0.534 4.854 4.320 0.000 0.000 0.249 64 K C 0.744 177.322 176.600 -0.035 0.000 0.942 64 K CA -0.668 55.610 56.287 -0.015 0.000 0.816 64 K CB 1.826 34.334 32.500 0.013 0.000 1.155 64 K HN 0.443 nan 8.250 nan 0.000 0.428 65 L N 1.173 122.375 121.223 -0.036 0.000 2.043 65 L HA -0.258 4.082 4.340 0.000 0.000 0.212 65 L C 1.894 178.761 176.870 -0.005 0.000 1.075 65 L CA 1.588 56.409 54.840 -0.033 0.000 0.752 65 L CB -0.114 41.928 42.059 -0.028 0.000 0.891 65 L HN 0.753 nan 8.230 nan 0.000 0.432 66 E N 0.250 120.456 120.200 0.010 0.000 2.150 66 E HA -0.205 4.145 4.350 0.000 0.000 0.193 66 E C 1.652 178.289 176.600 0.062 0.000 0.985 66 E CA 1.306 57.722 56.400 0.028 0.000 0.814 66 E CB -0.068 29.647 29.700 0.024 0.000 0.752 66 E HN 0.406 nan 8.360 nan 0.000 0.466 67 D N 0.237 120.685 120.400 0.081 0.000 2.097 67 D HA -0.171 4.469 4.640 0.000 0.000 0.195 67 D C 2.094 178.543 176.300 0.248 0.000 0.989 67 D CA 1.105 55.213 54.000 0.180 0.000 0.827 67 D CB -0.336 40.605 40.800 0.234 0.000 0.966 67 D HN 0.281 nan 8.370 nan 0.000 0.456 68 L N 0.720 121.981 121.223 0.063 0.000 2.012 68 L HA -0.219 4.121 4.340 0.000 0.000 0.210 68 L C 2.894 179.870 176.870 0.176 0.000 1.073 68 L CA 1.142 56.040 54.840 0.096 0.000 0.748 68 L CB -0.405 41.633 42.059 -0.036 0.000 0.891 68 L HN -0.055 nan 8.230 nan 0.000 0.431 69 R N -0.110 120.440 120.500 0.084 0.000 2.073 69 R HA -0.128 4.212 4.340 0.000 0.000 0.234 69 R C 2.621 178.936 176.300 0.025 0.000 1.134 69 R CA 1.366 57.487 56.100 0.035 0.000 0.952 69 R CB -1.645 28.666 30.300 0.019 0.000 0.850 69 R HN 0.766 nan 8.270 nan 0.000 0.433 70 S N 1.025 116.761 115.700 0.060 0.000 2.383 70 S HA -0.099 4.371 4.470 0.000 0.000 0.227 70 S C 1.873 176.507 174.600 0.056 0.000 1.026 70 S CA 0.860 59.090 58.200 0.051 0.000 0.981 70 S CB -0.160 63.076 63.200 0.061 0.000 0.818 70 S HN 0.204 nan 8.310 nan 0.000 0.472 71 K N 2.126 122.608 120.400 0.137 0.000 2.097 71 K HA 0.266 4.586 4.320 0.000 0.000 0.205 71 K C 2.424 178.998 176.600 -0.043 0.000 1.050 71 K CA 1.241 57.608 56.287 0.133 0.000 0.938 71 K CB -1.244 31.488 32.500 0.387 0.000 0.718 71 K HN 0.515 nan 8.250 nan 0.000 0.442 72 A N 1.492 124.199 122.820 -0.188 0.000 1.969 72 A HA -0.173 4.147 4.320 0.000 0.000 0.218 72 A C 2.216 179.720 177.584 -0.133 0.000 1.169 72 A CA 1.724 53.525 52.037 -0.393 0.000 0.635 72 A CB -0.299 18.393 19.000 -0.514 0.000 0.810 72 A HN 0.311 nan 8.150 nan 0.000 0.445 73 K N -0.251 120.102 120.400 -0.079 0.000 2.057 73 K HA -0.041 4.279 4.320 0.000 0.000 0.206 73 K C 1.722 178.295 176.600 -0.044 0.000 1.050 73 K CA 1.391 57.652 56.287 -0.043 0.000 0.935 73 K CB -0.303 32.181 32.500 -0.027 0.000 0.715 73 K HN 0.465 nan 8.250 nan 0.000 0.439 74 I N 0.985 121.524 120.570 -0.052 0.000 2.208 74 I HA -0.272 3.899 4.170 0.000 0.000 0.245 74 I C 2.387 178.434 176.117 -0.116 0.000 1.097 74 I CA 1.366 62.629 61.300 -0.063 0.000 1.363 74 I CB -0.256 37.716 38.000 -0.046 0.000 1.051 74 I HN 0.250 nan 8.210 nan 0.000 0.413 75 A N -0.292 122.420 122.820 -0.180 0.000 1.968 75 A HA -0.050 4.270 4.320 0.000 0.000 0.217 75 A C 1.706 178.946 177.584 -0.574 0.000 1.169 75 A CA 1.429 53.235 52.037 -0.385 0.000 0.638 75 A CB -0.388 18.339 19.000 -0.455 0.000 0.812 75 A HN 0.426 nan 8.150 nan 0.000 0.446 76 F N -2.260 117.621 119.950 -0.115 0.000 2.798 76 F HA 0.395 4.922 4.527 -0.000 0.000 0.328 76 F C 1.657 177.403 175.800 -0.091 0.000 1.098 76 F CA 0.302 58.240 58.000 -0.103 0.000 1.172 76 F CB 0.770 39.648 39.000 -0.205 0.000 1.072 76 F HN 0.333 nan 8.300 nan 0.000 0.555 77 G N 0.644 109.468 108.800 0.041 0.000 2.176 77 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 77 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 77 G C 0.186 175.090 174.900 0.007 0.000 0.979 77 G CA 0.112 45.222 45.100 0.018 0.000 0.641 77 G HN 0.391 nan 8.290 nan 0.000 0.530 78 Q N -0.559 119.236 119.800 -0.009 0.000 2.456 78 Q HA 0.621 4.961 4.340 0.000 0.000 0.283 78 Q C -0.252 175.719 176.000 -0.049 0.000 1.084 78 Q CA -0.285 55.500 55.803 -0.030 0.000 0.801 78 Q CB 1.962 30.675 28.738 -0.041 0.000 1.434 78 Q HN 0.327 nan 8.270 nan 0.000 0.419 79 S N 1.830 117.508 115.700 -0.036 0.000 2.510 79 S HA 0.337 4.807 4.470 0.000 0.000 0.279 79 S C -0.434 174.136 174.600 -0.050 0.000 1.284 79 S CA -0.192 57.986 58.200 -0.036 0.000 1.059 79 S CB 0.168 63.357 63.200 -0.019 0.000 0.901 79 S HN 0.395 nan 8.310 nan 0.000 0.491 80 M N 3.591 123.156 119.600 -0.059 0.000 2.508 80 M HA 0.424 4.904 4.480 0.000 0.000 0.327 80 M C -0.582 175.710 176.300 -0.013 0.000 1.160 80 M CA -0.843 54.422 55.300 -0.059 0.000 0.980 80 M CB 1.528 34.062 32.600 -0.110 0.000 1.693 80 M HN 0.533 nan 8.290 nan 0.000 0.452 81 D N 1.954 122.368 120.400 0.023 0.000 2.350 81 D HA 0.461 5.101 4.640 0.000 0.000 0.249 81 D C -0.765 175.566 176.300 0.051 0.000 1.119 81 D CA -0.074 53.942 54.000 0.028 0.000 0.886 81 D CB 0.950 41.809 40.800 0.099 0.000 1.195 81 D HN 0.231 nan 8.370 nan 0.000 0.437 82 L N 3.236 124.419 121.223 -0.067 0.000 2.322 82 L HA 0.302 4.642 4.340 0.000 0.000 0.281 82 L C -0.201 176.550 176.870 -0.197 0.000 1.014 82 L CA -0.431 54.408 54.840 -0.001 0.000 0.815 82 L CB 1.376 43.453 42.059 0.031 0.000 1.247 82 L HN 0.312 nan 8.230 nan 0.000 0.421 83 H N 2.523 121.644 119.070 0.086 0.000 2.689 83 H HA 0.201 4.757 4.556 0.000 0.000 0.346 83 H C -1.331 174.066 175.328 0.116 0.000 1.037 83 H CA -0.689 55.411 56.048 0.087 0.000 1.234 83 H CB 1.943 31.736 29.762 0.052 0.000 1.572 83 H HN 0.474 nan 8.280 nan 0.000 0.524 84 Y N 2.255 122.609 120.300 0.089 0.000 2.411 84 Y HA 0.179 4.729 4.550 0.000 0.000 0.333 84 Y C 0.019 175.959 175.900 0.066 0.000 1.186 84 Y CA 0.446 58.578 58.100 0.053 0.000 1.381 84 Y CB 1.103 39.572 38.460 0.015 0.000 1.273 84 Y HN 0.527 nan 8.280 nan 0.000 0.546 85 T N 5.676 119.790 114.554 -0.733 0.000 2.916 85 T HA 0.394 4.744 4.350 0.000 0.000 0.298 85 T C -1.866 172.381 174.700 -0.754 0.000 1.031 85 T CA -0.803 60.965 62.100 -0.552 0.000 0.993 85 T CB 0.526 69.258 68.868 -0.227 0.000 1.045 85 T HN 0.743 nan 8.240 nan 0.000 0.454 86 N N 3.951 122.402 118.700 -0.415 0.000 2.533 86 N HA 0.403 5.143 4.740 0.000 0.000 0.289 86 N C 0.325 175.789 175.510 -0.075 0.000 1.103 86 N CA -0.269 52.657 53.050 -0.208 0.000 0.877 86 N CB 1.023 39.472 38.487 -0.065 0.000 1.419 86 N HN 0.752 nan 8.380 nan 0.000 0.517 87 N N 2.204 120.873 118.700 -0.051 0.000 1.758 87 N HA -0.332 4.408 4.740 0.000 0.000 0.152 87 N C 0.218 175.708 175.510 -0.034 0.000 0.558 87 N CA 2.614 55.649 53.050 -0.026 0.000 1.229 87 N CB -0.790 37.694 38.487 -0.004 0.000 1.337 87 N HN 0.781 nan 8.380 nan 0.000 0.432 88 E N 0.079 120.266 120.200 -0.021 0.000 2.442 88 E HA 0.130 4.480 4.350 0.000 0.000 0.195 88 E C 0.415 177.005 176.600 -0.016 0.000 1.030 88 E CA -0.122 56.267 56.400 -0.018 0.000 0.869 88 E CB 0.331 30.025 29.700 -0.010 0.000 0.857 88 E HN 0.467 nan 8.360 nan 0.000 0.505 89 L N 1.878 123.093 121.223 -0.013 0.000 2.349 89 L HA 0.223 4.563 4.340 0.000 0.000 0.275 89 L C -0.871 175.992 176.870 -0.012 0.000 1.115 89 L CA -0.426 54.417 54.840 0.007 0.000 0.820 89 L CB 0.803 42.886 42.059 0.040 0.000 1.135 89 L HN -0.253 nan 8.230 nan 0.000 0.445 90 V N 6.791 126.719 119.914 0.023 0.000 2.638 90 V HA 0.528 4.648 4.120 0.000 0.000 0.306 90 V C -0.490 175.675 176.094 0.117 0.000 1.052 90 V CA -0.513 61.815 62.300 0.047 0.000 0.885 90 V CB 1.829 33.659 31.823 0.011 0.000 0.999 90 V HN 0.719 nan 8.190 nan 0.000 0.424 91 I N 5.690 126.372 120.570 0.186 0.000 2.607 91 I HA 0.576 4.746 4.170 0.000 0.000 0.290 91 I C -2.758 173.465 176.117 0.176 0.000 1.129 91 I CA -2.348 59.060 61.300 0.180 0.000 1.042 91 I CB 3.547 41.640 38.000 0.155 0.000 1.242 91 I HN 0.464 nan 8.210 nan 0.000 0.421 92 P HA 0.215 nan 4.420 nan 0.000 0.271 92 P C -1.177 176.066 177.300 -0.094 0.000 1.216 92 P CA -0.015 62.989 63.100 -0.160 0.000 0.776 92 P CB 0.489 32.096 31.700 -0.154 0.000 0.881 93 L N 2.974 124.115 121.223 -0.136 0.000 2.277 93 L HA 0.303 4.643 4.340 0.000 0.000 0.284 93 L C 1.339 178.155 176.870 -0.090 0.000 1.028 93 L CA -0.049 54.745 54.840 -0.076 0.000 0.835 93 L CB 0.977 43.011 42.059 -0.041 0.000 1.215 93 L HN 0.485 nan 8.230 nan 0.000 0.425 94 T N -2.883 111.629 114.554 -0.069 0.000 2.969 94 T HA 0.100 4.450 4.350 0.000 0.000 0.250 94 T C 0.733 175.408 174.700 -0.041 0.000 1.021 94 T CA 0.380 62.445 62.100 -0.058 0.000 1.003 94 T CB 0.439 69.275 68.868 -0.052 0.000 1.040 94 T HN 0.519 nan 8.240 nan 0.000 0.492 95 T N -1.104 113.426 114.554 -0.040 0.000 2.930 95 T HA 0.512 4.862 4.350 0.000 0.000 0.290 95 T C 0.822 175.499 174.700 -0.038 0.000 1.052 95 T CA -0.579 61.501 62.100 -0.033 0.000 1.017 95 T CB 2.236 71.086 68.868 -0.029 0.000 1.137 95 T HN -0.078 nan 8.240 nan 0.000 0.511 96 Q N 0.599 120.379 119.800 -0.032 0.000 2.096 96 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 96 Q C 1.676 177.651 176.000 -0.043 0.000 0.982 96 Q CA 2.531 58.313 55.803 -0.035 0.000 0.850 96 Q CB -0.895 27.827 28.738 -0.026 0.000 0.901 96 Q HN 0.919 nan 8.270 nan 0.000 0.422 97 D N -0.693 119.684 120.400 -0.039 0.000 2.149 97 D HA -0.168 4.472 4.640 0.000 0.000 0.198 97 D C 1.103 177.368 176.300 -0.058 0.000 0.990 97 D CA 1.461 55.435 54.000 -0.043 0.000 0.839 97 D CB -0.085 40.695 40.800 -0.034 0.000 0.948 97 D HN 0.318 nan 8.370 nan 0.000 0.460 98 D N -0.267 120.097 120.400 -0.059 0.000 2.117 98 D HA -0.146 4.494 4.640 0.000 0.000 0.197 98 D C 2.037 178.272 176.300 -0.109 0.000 0.987 98 D CA 0.536 54.491 54.000 -0.075 0.000 0.829 98 D CB -0.372 40.391 40.800 -0.062 0.000 0.961 98 D HN 0.253 nan 8.370 nan 0.000 0.460 99 L N 1.217 122.383 121.223 -0.095 0.000 2.056 99 L HA -0.118 4.222 4.340 0.000 0.000 0.207 99 L C 1.392 178.187 176.870 -0.124 0.000 1.078 99 L CA 1.809 56.581 54.840 -0.114 0.000 0.749 99 L CB -0.604 41.400 42.059 -0.091 0.000 0.901 99 L HN -0.191 nan 8.230 nan 0.000 0.433 100 D N 0.067 120.411 120.400 -0.093 0.000 2.116 100 D HA -0.219 4.421 4.640 0.000 0.000 0.193 100 D C 2.136 178.376 176.300 -0.100 0.000 0.998 100 D CA 1.472 55.423 54.000 -0.082 0.000 0.836 100 D CB -0.093 40.672 40.800 -0.058 0.000 0.951 100 D HN 0.409 nan 8.370 nan 0.000 0.449 101 K N 0.458 120.791 120.400 -0.112 0.000 2.032 101 K HA -0.112 4.208 4.320 0.000 0.000 0.209 101 K C 2.145 178.625 176.600 -0.199 0.000 1.048 101 K CA 1.309 57.518 56.287 -0.130 0.000 0.927 101 K CB -0.145 32.282 32.500 -0.123 0.000 0.712 101 K HN 0.059 nan 8.250 nan 0.000 0.441 102 A N 0.969 123.611 122.820 -0.295 0.000 1.930 102 A HA -0.102 4.218 4.320 0.000 0.000 0.217 102 A C 2.370 179.792 177.584 -0.271 0.000 1.175 102 A CA 1.283 53.028 52.037 -0.488 0.000 0.627 102 A CB -0.543 18.045 19.000 -0.687 0.000 0.815 102 A HN 0.076 nan 8.150 nan 0.000 0.443 103 V N 0.179 119.991 119.914 -0.171 0.000 2.343 103 V HA -0.280 3.840 4.120 0.000 0.000 0.247 103 V C 2.510 178.556 176.094 -0.080 0.000 1.051 103 V CA 2.269 64.508 62.300 -0.102 0.000 1.036 103 V CB -0.757 31.019 31.823 -0.079 0.000 0.654 103 V HN 0.785 nan 8.190 nan 0.000 0.451 104 E N 0.329 120.479 120.200 -0.083 0.000 2.049 104 E HA -0.251 4.100 4.350 0.000 0.000 0.198 104 E C 2.236 178.805 176.600 -0.053 0.000 1.007 104 E CA 1.809 58.173 56.400 -0.059 0.000 0.809 104 E CB -0.190 29.476 29.700 -0.056 0.000 0.749 104 E HN 0.581 nan 8.360 nan 0.000 0.450 105 L N 0.498 121.677 121.223 -0.073 0.000 2.013 105 L HA -0.230 4.110 4.340 0.000 0.000 0.212 105 L C 2.859 179.715 176.870 -0.022 0.000 1.073 105 L CA 1.027 55.844 54.840 -0.038 0.000 0.753 105 L CB -0.648 41.385 42.059 -0.044 0.000 0.890 105 L HN 0.305 nan 8.230 nan 0.000 0.432 106 L N -0.066 121.137 121.223 -0.034 0.000 2.042 106 L HA -0.228 4.112 4.340 0.000 0.000 0.210 106 L C 1.976 178.819 176.870 -0.045 0.000 1.076 106 L CA 1.944 56.763 54.840 -0.034 0.000 0.749 106 L CB -0.647 41.400 42.059 -0.019 0.000 0.893 106 L HN 0.175 nan 8.230 nan 0.000 0.432 107 D N -0.394 119.985 120.400 -0.035 0.000 2.219 107 D HA -0.103 4.537 4.640 0.000 0.000 0.205 107 D C 2.135 178.423 176.300 -0.021 0.000 0.970 107 D CA 1.017 55.001 54.000 -0.027 0.000 0.851 107 D CB -0.031 40.755 40.800 -0.022 0.000 0.943 107 D HN 0.452 nan 8.370 nan 0.000 0.488 108 R N 0.072 120.562 120.500 -0.016 0.000 2.300 108 R HA 0.195 4.535 4.340 0.000 0.000 0.199 108 R C 0.966 177.272 176.300 0.009 0.000 0.920 108 R CA 0.270 56.370 56.100 0.000 0.000 1.046 108 R CB 0.273 30.578 30.300 0.008 0.000 0.984 108 R HN -0.016 nan 8.270 nan 0.000 0.493 109 S N 1.991 117.674 115.700 -0.029 0.000 2.642 109 S HA 0.167 4.637 4.470 0.000 0.000 0.309 109 S C 1.208 175.734 174.600 -0.122 0.000 1.125 109 S CA -0.480 57.668 58.200 -0.085 0.000 1.055 109 S CB -0.426 62.604 63.200 -0.284 0.000 1.157 109 S HN 0.346 nan 8.310 nan 0.000 0.513 110 I N -0.234 120.342 120.570 0.011 0.000 2.623 110 I HA -0.201 3.969 4.170 0.000 0.000 0.261 110 I C 1.826 177.964 176.117 0.034 0.000 1.204 110 I CA 1.407 62.722 61.300 0.025 0.000 1.444 110 I CB -0.547 37.490 38.000 0.061 0.000 1.094 110 I HN 0.810 nan 8.210 nan 0.000 0.451 111 H N 0.788 119.866 119.070 0.013 0.000 2.592 111 H HA 0.422 4.978 4.556 0.000 0.000 0.265 111 H C 0.686 176.022 175.328 0.014 0.000 0.955 111 H CA 0.498 56.554 56.048 0.012 0.000 1.175 111 H CB -0.418 29.351 29.762 0.012 0.000 1.433 111 H HN 0.457 nan 8.280 nan 0.000 0.537 112 M N 1.240 120.563 119.600 -0.461 0.000 2.383 112 M HA 0.495 4.975 4.480 0.000 0.000 0.325 112 M C 0.179 176.395 176.300 -0.140 0.000 1.092 112 M CA -0.824 54.307 55.300 -0.281 0.000 0.961 112 M CB 1.861 34.250 32.600 -0.352 0.000 1.672 112 M HN 0.101 nan 8.290 nan 0.000 0.438 113 K N 1.064 121.422 120.400 -0.070 0.000 2.402 113 K HA 0.284 4.604 4.320 0.000 0.000 0.203 113 K C 0.152 176.736 176.600 -0.026 0.000 1.077 113 K CA 1.047 57.310 56.287 -0.039 0.000 1.051 113 K CB 0.965 33.453 32.500 -0.020 0.000 0.907 113 K HN 0.971 nan 8.250 nan 0.000 0.554 114 S N 0.082 115.765 115.700 -0.028 0.000 2.588 114 S HA 0.492 4.962 4.470 0.000 0.000 0.275 114 S C -1.006 173.587 174.600 -0.012 0.000 1.130 114 S CA -0.999 57.190 58.200 -0.018 0.000 0.855 114 S CB 1.807 64.997 63.200 -0.016 0.000 1.116 114 S HN 0.041 nan 8.310 nan 0.000 0.472 115 L N 1.984 123.200 121.223 -0.011 0.000 2.278 115 L HA 0.487 4.827 4.340 0.000 0.000 0.287 115 L C -0.436 176.421 176.870 -0.023 0.000 1.072 115 L CA 0.036 54.895 54.840 0.032 0.000 0.819 115 L CB 0.279 42.340 42.059 0.004 0.000 1.176 115 L HN 0.714 nan 8.230 nan 0.000 0.435 116 K N 6.782 127.167 120.400 -0.026 0.000 2.248 116 K HA 0.481 4.801 4.320 0.000 0.000 0.281 116 K C -1.016 175.545 176.600 -0.066 0.000 1.054 116 K CA -0.447 55.789 56.287 -0.085 0.000 0.903 116 K CB 1.186 33.608 32.500 -0.130 0.000 1.077 116 K HN 0.419 nan 8.250 nan 0.000 0.474 117 I N 4.592 125.157 120.570 -0.007 0.000 2.410 117 I HA 0.187 4.357 4.170 0.000 0.000 0.286 117 I C -0.625 175.606 176.117 0.189 0.000 1.009 117 I CA -1.012 60.351 61.300 0.105 0.000 1.111 117 I CB 1.217 39.293 38.000 0.127 0.000 1.262 117 I HN 0.486 nan 8.210 nan 0.000 0.443 118 L N 7.970 129.288 121.223 0.159 0.000 2.305 118 L HA 0.496 4.836 4.340 0.000 0.000 0.281 118 L C -0.875 176.116 176.870 0.202 0.000 1.085 118 L CA 0.093 55.015 54.840 0.137 0.000 0.813 118 L CB 0.778 42.867 42.059 0.049 0.000 1.157 118 L HN 0.404 nan 8.230 nan 0.000 0.436 119 L N 6.080 127.390 121.223 0.145 0.000 2.296 119 L HA 0.631 4.972 4.340 0.000 0.000 0.286 119 L C -0.775 176.174 176.870 0.131 0.000 1.023 119 L CA -0.776 54.124 54.840 0.101 0.000 0.812 119 L CB 1.731 43.732 42.059 -0.096 0.000 1.223 119 L HN 0.347 nan 8.230 nan 0.000 0.421 120 V N 4.184 124.173 119.914 0.125 0.000 2.604 120 V HA 0.382 4.502 4.120 0.000 0.000 0.305 120 V C 0.251 176.383 176.094 0.064 0.000 1.043 120 V CA -0.649 61.716 62.300 0.109 0.000 0.888 120 V CB 2.405 34.276 31.823 0.081 0.000 0.995 120 V HN 0.523 nan 8.190 nan 0.000 0.429 121 I N 5.109 125.721 120.570 0.068 0.000 2.668 121 I HA 0.398 4.568 4.170 0.000 0.000 0.285 121 I C 0.670 176.800 176.117 0.023 0.000 1.168 121 I CA 1.744 63.053 61.300 0.015 0.000 1.424 121 I CB -0.210 37.816 38.000 0.043 0.000 1.377 121 I HN 1.082 nan 8.210 nan 0.000 0.560 122 N N 0.000 118.703 118.700 0.005 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.056 53.050 0.010 0.000 0.885 122 N CB 0.000 38.501 38.487 0.023 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667