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 2awb_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.689 176.300 -1.018 0.000 1.140 1 M CA 0.000 54.888 55.300 -0.686 0.000 0.988 1 M CB 0.000 32.338 32.600 -0.437 0.000 1.302 2 Y N -0.202 120.131 120.300 0.056 0.000 2.581 2 Y HA 0.821 5.371 4.550 0.000 0.000 0.345 2 Y C 0.558 176.522 175.900 0.107 0.000 1.036 2 Y CA -1.182 56.960 58.100 0.069 0.000 1.042 2 Y CB 1.183 39.678 38.460 0.059 0.000 1.289 2 Y HN 0.609 nan 8.280 nan 0.000 0.471 3 A N 0.698 123.697 122.820 0.298 0.000 2.644 3 A HA 0.330 4.650 4.320 0.000 0.000 0.230 3 A C 0.784 178.550 177.584 0.302 0.000 1.080 3 A CA 1.381 53.642 52.037 0.372 0.000 0.773 3 A CB -0.269 18.936 19.000 0.341 0.000 1.007 3 A HN 1.393 nan 8.150 nan 0.000 0.512 4 V N -2.461 117.611 119.914 0.262 0.000 3.506 4 V HA 0.210 4.330 4.120 0.000 0.000 0.192 4 V C 0.827 176.884 176.094 -0.061 0.000 1.522 4 V CA 0.192 62.560 62.300 0.113 0.000 1.124 4 V CB -1.647 30.223 31.823 0.078 0.000 1.112 4 V HN 1.156 nan 8.190 nan 0.000 0.532 5 F N 4.468 124.104 119.950 -0.523 0.000 2.518 5 F HA 0.179 4.706 4.527 0.000 0.000 0.329 5 F C 1.030 176.560 175.800 -0.450 0.000 1.009 5 F CA 1.305 58.887 58.000 -0.696 0.000 1.248 5 F CB 0.599 38.949 39.000 -1.083 0.000 0.933 5 F HN 0.681 nan 8.300 nan 0.000 0.625 6 Q N 3.308 122.330 119.800 -1.296 0.000 3.079 6 Q HA 0.565 4.905 4.340 0.000 0.000 0.199 6 Q C 0.029 175.463 176.000 -0.943 0.000 1.156 6 Q CA 0.043 55.349 55.803 -0.829 0.000 0.442 6 Q CB 0.322 28.757 28.738 -0.505 0.000 5.300 6 Q HN 1.425 nan 8.270 nan 0.000 0.308 7 S N -2.423 112.969 115.700 -0.513 0.000 3.218 7 S HA 0.091 4.561 4.470 0.000 0.000 0.840 7 S C 0.755 175.295 174.600 -0.100 0.000 1.043 7 S CA 1.140 59.192 58.200 -0.246 0.000 1.212 7 S CB -1.704 61.408 63.200 -0.147 0.000 0.842 7 S HN 2.265 nan 8.310 nan 0.000 0.264 8 G N 2.780 111.563 108.800 -0.029 0.000 3.581 8 G HA2 -0.014 3.946 3.960 0.000 0.000 0.336 8 G HA3 -0.014 3.946 3.960 0.000 0.000 0.336 8 G C 1.313 176.207 174.900 -0.010 0.000 1.259 8 G CA 1.421 46.527 45.100 0.010 0.000 1.001 8 G HN 2.470 nan 8.290 nan 0.000 0.662 9 G N -0.198 108.595 108.800 -0.012 0.000 4.299 9 G HA2 0.654 4.614 3.960 0.000 0.000 0.290 9 G HA3 0.654 4.614 3.960 0.000 0.000 0.290 9 G C 0.032 174.911 174.900 -0.035 0.000 1.019 9 G CA 1.026 46.113 45.100 -0.021 0.000 0.790 9 G HN 2.079 nan 8.290 nan 0.000 0.452 10 K N -0.374 119.990 120.400 -0.060 0.000 7.415 10 K HA -0.124 4.196 4.320 0.000 0.000 0.652 10 K C -0.917 175.689 176.600 0.010 0.000 2.588 10 K CA 0.965 57.213 56.287 -0.066 0.000 1.948 10 K CB -0.900 31.543 32.500 -0.096 0.000 2.086 10 K HN 0.680 nan 8.250 nan 0.000 0.274 11 Q N 3.064 122.915 119.800 0.085 0.000 3.342 11 Q HA 0.309 4.649 4.340 0.000 0.000 0.186 11 Q C -2.209 173.889 176.000 0.164 0.000 0.790 11 Q CA -0.207 55.655 55.803 0.098 0.000 1.117 11 Q CB 0.197 28.970 28.738 0.059 0.000 1.585 11 Q HN 0.698 nan 8.270 nan 0.000 0.546 12 H N 1.937 121.033 119.070 0.044 0.000 3.013 12 H HA 0.571 5.127 4.556 0.000 0.000 0.326 12 H C -0.159 175.216 175.328 0.078 0.000 0.973 12 H CA -0.345 55.752 56.048 0.081 0.000 1.369 12 H CB 1.107 30.939 29.762 0.117 0.000 1.598 12 H HN 0.529 nan 8.280 nan 0.000 0.518 13 R N 2.057 122.570 120.500 0.023 0.000 2.541 13 R HA 0.195 4.535 4.340 0.000 0.000 0.332 13 R C -0.560 175.764 176.300 0.040 0.000 0.951 13 R CA -0.056 56.072 56.100 0.046 0.000 1.136 13 R CB 1.137 31.446 30.300 0.016 0.000 1.449 13 R HN 0.244 nan 8.270 nan 0.000 0.531 14 V N -1.564 118.352 119.914 0.004 0.000 2.459 14 V HA 0.535 4.655 4.120 0.000 0.000 0.295 14 V C 0.496 176.645 176.094 0.091 0.000 1.029 14 V CA -0.625 61.689 62.300 0.024 0.000 0.874 14 V CB 2.116 33.910 31.823 -0.049 0.000 0.985 14 V HN 0.014 nan 8.190 nan 0.000 0.438 15 S N 3.134 118.910 115.700 0.127 0.000 2.310 15 S HA 0.088 4.558 4.470 0.000 0.000 0.176 15 S C 1.149 175.782 174.600 0.055 0.000 1.002 15 S CA 0.619 58.893 58.200 0.123 0.000 1.105 15 S CB -0.285 63.028 63.200 0.188 0.000 0.852 15 S HN 0.896 nan 8.310 nan 0.000 0.475 16 E N 1.605 121.832 120.200 0.044 0.000 2.463 16 E HA 0.209 4.559 4.350 0.000 0.000 0.191 16 E C 0.675 177.277 176.600 0.003 0.000 1.083 16 E CA -0.211 56.197 56.400 0.014 0.000 0.872 16 E CB -0.046 29.663 29.700 0.014 0.000 0.966 16 E HN 0.410 nan 8.360 nan 0.000 0.491 17 G N 0.864 109.667 108.800 0.005 0.000 2.531 17 G HA2 0.328 4.288 3.960 0.000 0.000 0.313 17 G HA3 0.328 4.288 3.960 0.000 0.000 0.313 17 G C -0.542 174.338 174.900 -0.034 0.000 1.238 17 G CA -0.586 44.506 45.100 -0.013 0.000 0.994 17 G HN -0.041 nan 8.290 nan 0.000 0.493 18 Q N -1.004 118.770 119.800 -0.042 0.000 2.297 18 Q HA 0.726 5.066 4.340 0.000 0.000 0.268 18 Q C -0.683 175.283 176.000 -0.057 0.000 1.045 18 Q CA -1.105 54.665 55.803 -0.054 0.000 0.861 18 Q CB 1.395 30.100 28.738 -0.055 0.000 1.344 18 Q HN 0.601 nan 8.270 nan 0.000 0.452 19 T N -2.538 111.985 114.554 -0.052 0.000 3.237 19 T HA 0.540 4.890 4.350 0.000 0.000 0.319 19 T C -0.128 174.582 174.700 0.016 0.000 1.037 19 T CA -0.804 61.273 62.100 -0.039 0.000 1.048 19 T CB 0.559 69.360 68.868 -0.112 0.000 1.081 19 T HN 0.886 nan 8.240 nan 0.000 0.455 20 V N 1.559 121.492 119.914 0.032 0.000 2.963 20 V HA 0.777 4.897 4.120 0.000 0.000 0.306 20 V C 0.105 176.258 176.094 0.098 0.000 1.077 20 V CA -0.395 61.943 62.300 0.064 0.000 1.124 20 V CB 0.750 32.614 31.823 0.067 0.000 0.987 20 V HN 1.005 nan 8.190 nan 0.000 0.487 21 R N 1.502 122.074 120.500 0.121 0.000 3.145 21 R HA 0.589 4.929 4.340 0.000 0.000 0.253 21 R C 0.716 177.089 176.300 0.122 0.000 1.289 21 R CA -0.171 56.014 56.100 0.141 0.000 1.030 21 R CB 0.477 30.895 30.300 0.195 0.000 1.387 21 R HN 0.824 nan 8.270 nan 0.000 0.466 22 L N 0.000 121.291 121.223 0.113 0.000 1.845 22 L HA 0.072 4.412 4.340 0.000 0.000 0.239 22 L C 1.443 178.337 176.870 0.039 0.000 1.068 22 L CA 1.326 56.204 54.840 0.064 0.000 1.094 22 L CB -0.484 41.612 42.059 0.061 0.000 0.996 22 L HN 0.545 nan 8.230 nan 0.000 0.528 23 E N -1.987 118.239 120.200 0.044 0.000 2.505 23 E HA 0.031 4.381 4.350 0.000 0.000 0.212 23 E C -0.404 176.243 176.600 0.077 0.000 0.825 23 E CA 0.008 56.433 56.400 0.042 0.000 1.333 23 E CB 0.775 30.475 29.700 0.000 0.000 1.319 23 E HN 0.445 nan 8.360 nan 0.000 0.658 24 K N 0.982 121.434 120.400 0.086 0.000 3.096 24 K HA -0.213 4.107 4.320 0.000 0.000 0.266 24 K C 1.038 177.654 176.600 0.028 0.000 1.043 24 K CA 0.492 56.833 56.287 0.090 0.000 0.758 24 K CB -2.333 30.280 32.500 0.188 0.000 1.260 24 K HN 0.232 nan 8.250 nan 0.000 0.481 25 L N 2.070 123.302 121.223 0.015 0.000 2.137 25 L HA -0.230 4.110 4.340 0.000 0.000 0.213 25 L C 2.021 178.874 176.870 -0.029 0.000 1.085 25 L CA 2.703 57.540 54.840 -0.005 0.000 0.760 25 L CB -0.385 41.672 42.059 -0.004 0.000 0.893 25 L HN 0.423 nan 8.230 nan 0.000 0.434 26 D N -0.447 119.930 120.400 -0.038 0.000 2.239 26 D HA -0.220 4.420 4.640 0.000 0.000 0.202 26 D C 1.030 177.271 176.300 -0.099 0.000 0.993 26 D CA 1.454 55.415 54.000 -0.065 0.000 0.874 26 D CB 0.066 40.821 40.800 -0.074 0.000 0.922 26 D HN 0.503 nan 8.370 nan 0.000 0.464 27 I N -2.442 118.057 120.570 -0.118 0.000 2.565 27 I HA 0.270 4.440 4.170 0.000 0.000 0.300 27 I C -1.198 174.807 176.117 -0.187 0.000 1.842 27 I CA -0.043 61.167 61.300 -0.151 0.000 1.043 27 I CB 0.569 38.450 38.000 -0.199 0.000 1.628 27 I HN -0.131 nan 8.210 nan 0.000 0.523 28 A N 4.349 127.091 122.820 -0.130 0.000 1.780 28 A HA 0.474 4.794 4.320 0.000 0.000 0.208 28 A C 0.818 178.270 177.584 -0.220 0.000 1.761 28 A CA 1.383 53.326 52.037 -0.156 0.000 1.183 28 A CB -0.385 18.622 19.000 0.012 0.000 1.162 28 A HN 1.836 nan 8.150 nan 0.000 0.472 29 T N -2.540 111.992 114.554 -0.037 0.000 0.547 29 T HA -0.138 4.212 4.350 0.000 0.000 0.773 29 T C 1.364 176.202 174.700 0.229 0.000 0.992 29 T CA 1.698 63.827 62.100 0.049 0.000 4.072 29 T CB -1.514 67.364 68.868 0.017 0.000 2.301 29 T HN 1.676 nan 8.240 nan 0.000 0.398 30 G N 0.386 109.312 108.800 0.209 0.000 2.447 30 G HA2 0.323 4.283 3.960 0.000 0.000 0.211 30 G HA3 0.323 4.283 3.960 0.000 0.000 0.211 30 G C 0.557 175.648 174.900 0.318 0.000 1.184 30 G CA 0.676 45.920 45.100 0.239 0.000 0.813 30 G HN 1.020 nan 8.290 nan 0.000 0.540 31 E N 0.272 120.623 120.200 0.252 0.000 2.314 31 E HA 0.404 4.754 4.350 0.000 0.000 0.262 31 E C 0.697 177.543 176.600 0.410 0.000 1.093 31 E CA -0.304 56.252 56.400 0.261 0.000 0.908 31 E CB 1.130 30.909 29.700 0.133 0.000 1.091 31 E HN 0.241 nan 8.360 nan 0.000 0.425 32 T N -1.268 113.525 114.554 0.398 0.000 2.619 32 T HA 0.186 4.536 4.350 0.000 0.000 0.330 32 T C -0.152 174.729 174.700 0.301 0.000 1.037 32 T CA -0.574 61.802 62.100 0.460 0.000 1.005 32 T CB 0.769 69.839 68.868 0.336 0.000 1.084 32 T HN 0.261 nan 8.240 nan 0.000 0.521 33 V N 1.545 121.633 119.914 0.291 0.000 2.928 33 V HA 0.262 4.382 4.120 0.000 0.000 0.257 33 V C -0.966 174.983 176.094 -0.242 0.000 1.105 33 V CA -0.362 61.917 62.300 -0.036 0.000 0.939 33 V CB 0.232 31.987 31.823 -0.114 0.000 1.058 33 V HN 1.177 nan 8.190 nan 0.000 0.495 34 E N 4.335 124.485 120.200 -0.084 0.000 2.291 34 E HA -0.228 4.122 4.350 0.000 0.000 0.181 34 E C -0.836 175.624 176.600 -0.233 0.000 1.480 34 E CA 0.920 57.249 56.400 -0.117 0.000 0.674 34 E CB -0.948 28.669 29.700 -0.139 0.000 1.108 34 E HN 0.569 nan 8.360 nan 0.000 0.357 35 F N 0.627 120.541 119.950 -0.059 0.000 2.404 35 F HA 0.402 4.929 4.527 -0.000 0.000 0.358 35 F C 1.212 176.967 175.800 -0.075 0.000 1.120 35 F CA 0.096 58.050 58.000 -0.077 0.000 1.144 35 F CB 1.017 39.949 39.000 -0.115 0.000 1.133 35 F HN 0.267 nan 8.300 nan 0.000 0.495 36 A N 3.338 126.204 122.820 0.077 0.000 2.310 36 A HA 0.607 4.927 4.320 0.000 0.000 0.260 36 A C -0.223 177.428 177.584 0.111 0.000 1.112 36 A CA -0.055 52.031 52.037 0.082 0.000 0.804 36 A CB 0.694 19.745 19.000 0.085 0.000 1.081 36 A HN 0.806 nan 8.150 nan 0.000 0.499 37 E N -2.276 118.012 120.200 0.145 0.000 2.405 37 E HA 0.431 4.781 4.350 0.000 0.000 0.283 37 E C -1.519 175.191 176.600 0.182 0.000 1.140 37 E CA -0.154 56.386 56.400 0.233 0.000 0.904 37 E CB 0.928 30.598 29.700 -0.050 0.000 1.209 37 E HN 1.701 nan 8.360 nan 0.000 0.428 38 V N 1.697 121.740 119.914 0.214 0.000 2.971 38 V HA 0.511 4.631 4.120 0.000 0.000 0.309 38 V C 0.183 176.313 176.094 0.059 0.000 1.130 38 V CA -0.828 61.528 62.300 0.093 0.000 0.964 38 V CB 1.532 33.386 31.823 0.051 0.000 1.029 38 V HN 0.886 nan 8.190 nan 0.000 0.427 39 L N 3.008 124.254 121.223 0.039 0.000 2.217 39 L HA 0.064 4.404 4.340 0.000 0.000 0.211 39 L C 2.563 179.440 176.870 0.011 0.000 1.107 39 L CA 1.644 56.503 54.840 0.032 0.000 0.783 39 L CB -0.166 41.915 42.059 0.036 0.000 0.919 39 L HN 0.861 nan 8.230 nan 0.000 0.442 40 M N 0.491 120.093 119.600 0.004 0.000 2.699 40 M HA -0.156 4.324 4.480 0.000 0.000 0.253 40 M C 0.742 176.999 176.300 -0.071 0.000 1.062 40 M CA 0.754 56.044 55.300 -0.018 0.000 1.050 40 M CB -0.084 32.507 32.600 -0.014 0.000 1.380 40 M HN 0.156 nan 8.290 nan 0.000 0.520 41 I N 1.316 121.831 120.570 -0.092 0.000 2.692 41 I HA 0.113 4.283 4.170 0.000 0.000 0.284 41 I C 0.268 176.248 176.117 -0.228 0.000 1.159 41 I CA -0.246 60.951 61.300 -0.172 0.000 1.423 41 I CB 0.802 38.698 38.000 -0.174 0.000 1.380 41 I HN 0.163 nan 8.210 nan 0.000 0.580 42 A N 7.272 129.836 122.820 -0.426 0.000 2.899 42 A HA 0.204 4.524 4.320 0.000 0.000 0.287 42 A C 0.136 177.138 177.584 -0.969 0.000 1.715 42 A CA -0.147 51.345 52.037 -0.908 0.000 1.393 42 A CB -1.187 16.919 19.000 -1.492 0.000 1.070 42 A HN 0.750 nan 8.150 nan 0.000 0.587 43 N N 1.835 120.398 118.700 -0.229 0.000 2.524 43 N HA 0.304 5.044 4.740 0.000 0.000 0.261 43 N C -0.078 175.615 175.510 0.304 0.000 0.998 43 N CA -0.004 53.083 53.050 0.061 0.000 0.915 43 N CB 1.677 40.191 38.487 0.044 0.000 1.187 43 N HN 0.481 nan 8.380 nan 0.000 0.507 44 G N 2.025 111.127 108.800 0.504 0.000 4.126 44 G HA2 0.097 4.057 3.960 0.000 0.000 0.282 44 G HA3 0.097 4.057 3.960 0.000 0.000 0.282 44 G C 0.577 175.583 174.900 0.177 0.000 1.221 44 G CA -0.151 45.129 45.100 0.299 0.000 1.527 44 G HN 0.637 nan 8.290 nan 0.000 0.612 45 E N 0.001 120.302 120.200 0.168 0.000 3.635 45 E HA 0.112 4.462 4.350 0.000 0.000 0.183 45 E C 0.504 177.203 176.600 0.165 0.000 1.263 45 E CA -0.039 56.446 56.400 0.142 0.000 1.427 45 E CB 0.363 30.150 29.700 0.145 0.000 1.724 45 E HN 0.088 nan 8.360 nan 0.000 0.520 46 E N 0.460 120.778 120.200 0.196 0.000 3.431 46 E HA -0.219 4.131 4.350 0.000 0.000 0.294 46 E C 0.260 177.032 176.600 0.286 0.000 1.487 46 E CA 1.142 57.655 56.400 0.189 0.000 2.027 46 E CB -1.337 28.435 29.700 0.120 0.000 1.966 46 E HN 0.222 nan 8.360 nan 0.000 0.482 47 V N 0.983 121.000 119.914 0.172 0.000 3.743 47 V HA 0.085 4.205 4.120 0.000 0.000 0.274 47 V C 1.923 178.126 176.094 0.183 0.000 1.001 47 V CA 0.974 63.396 62.300 0.203 0.000 0.890 47 V CB 0.555 32.409 31.823 0.051 0.000 1.225 47 V HN 0.652 nan 8.190 nan 0.000 0.411 48 K N 0.671 121.159 120.400 0.146 0.000 2.034 48 K HA -0.145 4.175 4.320 0.000 0.000 0.214 48 K C 0.970 177.613 176.600 0.072 0.000 1.051 48 K CA 2.105 58.450 56.287 0.097 0.000 0.931 48 K CB -0.695 31.847 32.500 0.071 0.000 0.715 48 K HN 0.721 nan 8.250 nan 0.000 0.446 49 I N -0.467 120.140 120.570 0.063 0.000 2.821 49 I HA -0.066 4.104 4.170 0.000 0.000 0.294 49 I C 1.365 177.517 176.117 0.058 0.000 1.210 49 I CA 0.105 61.434 61.300 0.049 0.000 1.430 49 I CB 0.623 38.648 38.000 0.041 0.000 1.356 49 I HN 0.095 nan 8.210 nan 0.000 0.563 50 G N 5.230 114.056 108.800 0.044 0.000 2.628 50 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 50 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 50 G C 0.836 175.773 174.900 0.062 0.000 1.240 50 G CA 1.198 46.324 45.100 0.044 0.000 0.792 50 G HN 1.024 nan 8.290 nan 0.000 0.593 51 V N 0.714 120.662 119.914 0.056 0.000 5.931 51 V HA -0.122 3.998 4.120 0.000 0.000 0.317 51 V C -2.060 174.092 176.094 0.097 0.000 0.562 51 V CA -0.308 62.035 62.300 0.073 0.000 1.035 51 V CB -1.923 29.951 31.823 0.084 0.000 1.148 51 V HN 0.413 nan 8.190 nan 0.000 0.523 52 P HA 0.028 nan 4.420 nan 0.000 0.267 52 P C 0.543 177.968 177.300 0.208 0.000 1.195 52 P CA 0.049 63.193 63.100 0.073 0.000 0.773 52 P CB 0.344 32.065 31.700 0.036 0.000 0.837 53 F N 1.686 121.644 119.950 0.014 0.000 2.512 53 F HA -0.107 4.420 4.527 -0.000 0.000 0.406 53 F C 0.755 176.560 175.800 0.009 0.000 0.990 53 F CA -0.254 57.753 58.000 0.011 0.000 1.137 53 F CB -0.232 38.772 39.000 0.007 0.000 0.960 53 F HN 0.056 nan 8.300 nan 0.000 0.533 54 V N 3.022 123.027 119.914 0.152 0.000 5.775 54 V HA -0.318 3.802 4.120 0.000 0.000 0.276 54 V C 0.130 176.269 176.094 0.076 0.000 0.650 54 V CA 0.846 63.192 62.300 0.078 0.000 0.954 54 V CB -1.383 30.474 31.823 0.056 0.000 1.077 54 V HN 0.877 nan 8.190 nan 0.000 0.455 55 D N 1.491 121.932 120.400 0.067 0.000 2.267 55 D HA 0.505 5.145 4.640 0.000 0.000 0.258 55 D C 1.214 177.537 176.300 0.038 0.000 1.207 55 D CA 1.504 55.536 54.000 0.053 0.000 0.954 55 D CB 0.354 41.185 40.800 0.051 0.000 0.975 55 D HN 0.712 nan 8.370 nan 0.000 0.371 56 G N -2.920 105.899 108.800 0.032 0.000 3.252 56 G HA2 0.460 4.420 3.960 0.000 0.000 0.181 56 G HA3 0.460 4.420 3.960 0.000 0.000 0.181 56 G C 0.055 174.969 174.900 0.023 0.000 1.187 56 G CA 0.010 45.124 45.100 0.025 0.000 0.886 56 G HN 0.804 nan 8.290 nan 0.000 0.615 57 G N -1.546 107.265 108.800 0.019 0.000 2.167 57 G HA2 0.088 4.048 3.960 0.000 0.000 0.194 57 G HA3 0.088 4.048 3.960 0.000 0.000 0.194 57 G C 0.265 175.175 174.900 0.017 0.000 1.027 57 G CA 0.266 45.377 45.100 0.018 0.000 0.717 57 G HN 1.693 nan 8.290 nan 0.000 0.501 58 V N 2.061 121.983 119.914 0.014 0.000 2.540 58 V HA 0.427 4.547 4.120 0.000 0.000 0.297 58 V C 1.112 177.213 176.094 0.011 0.000 1.024 58 V CA 0.288 62.596 62.300 0.012 0.000 1.105 58 V CB -0.114 31.715 31.823 0.010 0.000 0.938 58 V HN 1.119 nan 8.190 nan 0.000 0.482 59 I N 6.187 126.764 120.570 0.012 0.000 8.342 59 I HA -0.131 4.039 4.170 0.000 0.000 0.126 59 I C 0.326 176.450 176.117 0.011 0.000 1.849 59 I CA 1.079 62.385 61.300 0.010 0.000 2.049 59 I CB -1.121 36.883 38.000 0.007 0.000 3.803 59 I HN 1.178 nan 8.210 nan 0.000 0.173 60 K N 3.180 123.588 120.400 0.013 0.000 4.766 60 K HA -0.174 4.146 4.320 0.000 0.000 0.384 60 K C 0.723 177.332 176.600 0.015 0.000 1.097 60 K CA 0.957 57.251 56.287 0.012 0.000 1.147 60 K CB -1.052 31.452 32.500 0.008 0.000 1.603 60 K HN 0.958 nan 8.250 nan 0.000 0.421 61 A N 2.250 125.083 122.820 0.021 0.000 1.943 61 A HA 0.109 4.429 4.320 0.000 0.000 0.213 61 A C 0.394 177.990 177.584 0.020 0.000 1.181 61 A CA 1.849 53.900 52.037 0.024 0.000 0.653 61 A CB 0.118 19.139 19.000 0.033 0.000 0.833 61 A HN 0.808 nan 8.150 nan 0.000 0.451 62 E N -4.108 116.104 120.200 0.019 0.000 2.310 62 E HA 0.510 4.860 4.350 0.000 0.000 0.264 62 E C -0.821 175.775 176.600 -0.005 0.000 1.309 62 E CA -0.368 56.035 56.400 0.005 0.000 0.900 62 E CB 0.558 30.263 29.700 0.007 0.000 1.496 62 E HN 0.389 nan 8.360 nan 0.000 0.433 63 V N -0.980 118.913 119.914 -0.034 0.000 4.087 63 V HA 0.889 5.009 4.120 0.000 0.000 0.307 63 V C -1.348 174.658 176.094 -0.148 0.000 1.472 63 V CA 0.103 62.365 62.300 -0.064 0.000 0.924 63 V CB 1.700 33.508 31.823 -0.024 0.000 1.193 63 V HN 0.712 nan 8.190 nan 0.000 0.472 64 V N -1.809 118.015 119.914 -0.150 0.000 3.209 64 V HA 0.910 5.030 4.120 0.000 0.000 0.306 64 V C -0.500 175.475 176.094 -0.198 0.000 1.707 64 V CA 0.286 62.451 62.300 -0.225 0.000 0.982 64 V CB 1.312 32.861 31.823 -0.457 0.000 1.040 64 V HN 1.577 nan 8.190 nan 0.000 0.485 65 A N 0.264 122.910 122.820 -0.289 0.000 3.988 65 A HA 0.970 5.290 4.320 0.000 0.000 0.178 65 A C -0.923 176.365 177.584 -0.493 0.000 0.740 65 A CA 0.598 52.477 52.037 -0.263 0.000 0.806 65 A CB 1.160 20.072 19.000 -0.148 0.000 1.517 65 A HN 2.125 nan 8.150 nan 0.000 0.811 66 H N -1.899 116.927 119.070 -0.406 0.000 3.159 66 H HA 0.485 5.041 4.556 -0.000 0.000 0.313 66 H C -0.076 175.156 175.328 -0.160 0.000 1.071 66 H CA 0.119 55.928 56.048 -0.398 0.000 1.451 66 H CB 0.381 29.893 29.762 -0.417 0.000 2.075 66 H HN 1.009 nan 8.280 nan 0.000 0.443 67 G N 2.922 111.372 108.800 -0.583 0.000 2.783 67 G HA2 0.114 4.074 3.960 0.000 0.000 0.182 67 G HA3 0.114 4.074 3.960 0.000 0.000 0.182 67 G C 0.729 175.215 174.900 -0.689 0.000 1.516 67 G CA -0.515 44.295 45.100 -0.483 0.000 1.079 67 G HN 0.615 nan 8.290 nan 0.000 0.573 68 R N -0.319 119.995 120.500 -0.311 0.000 2.066 68 R HA 0.063 4.403 4.340 0.000 0.000 0.232 68 R C 1.675 177.941 176.300 -0.056 0.000 1.131 68 R CA 0.929 56.927 56.100 -0.170 0.000 0.955 68 R CB -0.621 29.639 30.300 -0.066 0.000 0.851 68 R HN 0.842 nan 8.270 nan 0.000 0.432 69 G N 2.088 110.888 108.800 -0.000 0.000 2.333 69 G HA2 -0.276 3.684 3.960 0.000 0.000 0.296 69 G HA3 -0.276 3.684 3.960 0.000 0.000 0.296 69 G C -0.469 174.502 174.900 0.119 0.000 1.059 69 G CA 1.008 46.203 45.100 0.158 0.000 1.050 69 G HN 0.499 nan 8.290 nan 0.000 0.508 70 E N -0.731 119.508 120.200 0.065 0.000 2.151 70 E HA 0.773 5.123 4.350 0.000 0.000 0.197 70 E C -0.231 176.394 176.600 0.042 0.000 1.085 70 E CA -1.309 55.120 56.400 0.048 0.000 0.873 70 E CB 0.585 30.306 29.700 0.035 0.000 2.021 70 E HN 0.189 nan 8.360 nan 0.000 0.468 71 K N -0.309 120.109 120.400 0.030 0.000 6.951 71 K HA -0.095 4.225 4.320 0.000 0.000 0.575 71 K C -1.355 175.281 176.600 0.060 0.000 2.580 71 K CA 0.452 56.763 56.287 0.039 0.000 2.030 71 K CB -0.777 31.752 32.500 0.048 0.000 2.303 71 K HN 0.419 nan 8.250 nan 0.000 0.183 72 V N 3.542 123.499 119.914 0.071 0.000 2.398 72 V HA 0.274 4.394 4.120 0.000 0.000 0.282 72 V C 0.042 176.260 176.094 0.206 0.000 1.014 72 V CA -0.708 61.673 62.300 0.135 0.000 0.838 72 V CB 1.123 32.956 31.823 0.016 0.000 1.018 72 V HN 0.718 nan 8.190 nan 0.000 0.432 73 K N 4.314 124.866 120.400 0.253 0.000 2.191 73 K HA 0.367 4.687 4.320 0.000 0.000 0.244 73 K C -0.082 176.680 176.600 0.269 0.000 1.083 73 K CA 0.523 56.952 56.287 0.238 0.000 0.800 73 K CB 0.302 32.941 32.500 0.232 0.000 1.088 73 K HN 0.751 nan 8.250 nan 0.000 0.525 74 I N -0.966 119.730 120.570 0.211 0.000 2.686 74 I HA 0.398 4.568 4.170 0.000 0.000 0.295 74 I C -1.514 174.718 176.117 0.193 0.000 1.114 74 I CA -0.771 60.654 61.300 0.207 0.000 1.038 74 I CB 1.746 39.846 38.000 0.166 0.000 1.238 74 I HN 0.253 nan 8.210 nan 0.000 0.420 75 V N 4.250 124.301 119.914 0.228 0.000 5.549 75 V HA 0.138 4.258 4.120 0.000 0.000 0.430 75 V C 0.395 176.753 176.094 0.439 0.000 1.357 75 V CA -0.778 61.747 62.300 0.375 0.000 2.341 75 V CB -0.279 31.654 31.823 0.184 0.000 0.200 75 V HN 0.830 nan 8.190 nan 0.000 0.478 76 K N 0.604 121.235 120.400 0.384 0.000 1.985 76 K HA 0.150 4.470 4.320 0.000 0.000 0.210 76 K C 0.626 177.540 176.600 0.522 0.000 1.047 76 K CA 1.401 57.888 56.287 0.333 0.000 0.932 76 K CB -0.121 32.503 32.500 0.206 0.000 0.716 76 K HN 0.483 nan 8.250 nan 0.000 0.439 77 F N -0.379 119.612 119.950 0.068 0.000 2.181 77 F HA -0.286 4.241 4.527 -0.000 0.000 0.318 77 F C 0.663 176.462 175.800 -0.002 0.000 0.417 77 F CA 0.512 58.565 58.000 0.088 0.000 0.911 77 F CB -0.350 38.744 39.000 0.156 0.000 4.129 77 F HN 0.141 nan 8.300 nan 0.000 0.141 78 R N 0.468 121.059 120.500 0.151 0.000 2.795 78 R HA 0.781 5.121 4.340 0.000 0.000 0.268 78 R C -1.179 175.199 176.300 0.129 0.000 1.041 78 R CA -1.170 54.778 56.100 -0.254 0.000 0.927 78 R CB 2.593 32.778 30.300 -0.191 0.000 1.235 78 R HN 0.652 nan 8.270 nan 0.000 0.463 79 R N 1.757 122.328 120.500 0.118 0.000 3.090 79 R HA 0.069 4.409 4.340 0.000 0.000 0.264 79 R C -1.403 174.979 176.300 0.137 0.000 1.380 79 R CA -0.151 56.071 56.100 0.203 0.000 0.952 79 R CB 0.623 31.117 30.300 0.324 0.000 1.428 79 R HN 0.832 nan 8.270 nan 0.000 0.371 80 R N 3.013 123.555 120.500 0.070 0.000 2.629 80 R HA 0.329 4.669 4.340 0.000 0.000 0.277 80 R C -0.487 175.821 176.300 0.012 0.000 1.637 80 R CA -0.893 55.241 56.100 0.056 0.000 1.663 80 R CB 0.703 31.028 30.300 0.042 0.000 1.228 80 R HN 0.183 nan 8.270 nan 0.000 0.632 81 K N 0.824 121.219 120.400 -0.009 0.000 2.552 81 K HA -0.188 4.132 4.320 0.000 0.000 0.276 81 K C 0.681 177.123 176.600 -0.263 0.000 0.960 81 K CA 0.276 56.474 56.287 -0.149 0.000 0.961 81 K CB 0.297 32.665 32.500 -0.220 0.000 0.902 81 K HN 0.418 nan 8.250 nan 0.000 0.515 82 H N 1.625 120.443 119.070 -0.420 0.000 2.456 82 H HA -0.245 4.311 4.556 0.000 0.000 0.288 82 H C -0.205 174.966 175.328 -0.261 0.000 1.130 82 H CA 1.738 57.583 56.048 -0.338 0.000 1.173 82 H CB -0.544 29.006 29.762 -0.353 0.000 1.350 82 H HN 0.511 nan 8.280 nan 0.000 0.498 83 Y N 2.184 122.378 120.300 -0.177 0.000 2.610 83 Y HA 0.021 4.571 4.550 -0.000 0.000 0.344 83 Y C 1.226 177.041 175.900 -0.142 0.000 1.249 83 Y CA 0.683 58.646 58.100 -0.228 0.000 1.909 83 Y CB -1.384 37.014 38.460 -0.103 0.000 1.758 83 Y HN 0.204 nan 8.280 nan 0.000 0.416 84 R N -0.065 120.389 120.500 -0.076 0.000 3.748 84 R HA -0.284 4.056 4.340 0.000 0.000 0.513 84 R C -0.362 175.950 176.300 0.020 0.000 0.241 84 R CA 1.233 57.330 56.100 -0.006 0.000 1.601 84 R CB -0.900 29.410 30.300 0.016 0.000 0.984 84 R HN 0.653 nan 8.270 nan 0.000 0.573 85 K N 0.268 120.687 120.400 0.031 0.000 2.482 85 K HA 0.809 5.129 4.320 0.000 0.000 0.257 85 K C -1.150 175.474 176.600 0.040 0.000 0.969 85 K CA -1.141 55.167 56.287 0.035 0.000 0.842 85 K CB 2.482 34.998 32.500 0.027 0.000 1.359 85 K HN 0.570 nan 8.250 nan 0.000 0.441 86 Q N -0.103 119.725 119.800 0.047 0.000 3.074 86 Q HA 0.322 4.662 4.340 0.000 0.000 0.329 86 Q C -0.879 175.159 176.000 0.064 0.000 0.839 86 Q CA -0.945 54.889 55.803 0.051 0.000 0.853 86 Q CB 0.212 28.984 28.738 0.057 0.000 1.474 86 Q HN 0.537 nan 8.270 nan 0.000 0.481 87 Q N -0.735 119.112 119.800 0.079 0.000 2.315 87 Q HA -0.222 4.118 4.340 0.000 0.000 0.257 87 Q C 1.084 177.146 176.000 0.104 0.000 2.389 87 Q CA 3.725 59.603 55.803 0.125 0.000 0.827 87 Q CB -2.162 26.679 28.738 0.172 0.000 1.859 87 Q HN 1.517 nan 8.270 nan 0.000 0.484 88 G N 1.364 110.172 108.800 0.012 0.000 5.186 88 G HA2 -0.409 3.551 3.960 0.000 0.000 0.291 88 G HA3 -0.409 3.551 3.960 0.000 0.000 0.291 88 G C 0.202 174.772 174.900 -0.550 0.000 1.394 88 G CA 3.125 48.119 45.100 -0.176 0.000 1.121 88 G HN 1.810 nan 8.290 nan 0.000 0.802 89 H N -0.134 118.966 119.070 0.051 0.000 1.724 89 H HA -0.169 4.387 4.556 -0.000 0.000 0.166 89 H C 0.112 175.484 175.328 0.073 0.000 1.869 89 H CA 1.237 57.319 56.048 0.057 0.000 1.774 89 H CB -0.812 28.975 29.762 0.042 0.000 2.089 89 H HN 1.230 nan 8.280 nan 0.000 0.906 90 R N 0.670 121.354 120.500 0.307 0.000 2.907 90 R HA 0.217 4.557 4.340 0.000 0.000 0.246 90 R C -1.550 174.878 176.300 0.213 0.000 1.082 90 R CA -0.367 55.888 56.100 0.258 0.000 1.003 90 R CB 1.671 32.071 30.300 0.166 0.000 1.261 90 R HN 0.852 nan 8.270 nan 0.000 0.474 91 Q N 3.161 123.034 119.800 0.122 0.000 2.315 91 Q HA 0.451 4.791 4.340 0.000 0.000 0.273 91 Q C -0.870 175.025 176.000 -0.175 0.000 1.053 91 Q CA -0.820 54.880 55.803 -0.171 0.000 0.817 91 Q CB 1.288 29.863 28.738 -0.271 0.000 1.326 91 Q HN 0.591 nan 8.270 nan 0.000 0.423 92 W N 1.733 123.121 121.300 0.147 0.000 1.877 92 W HA 0.791 5.451 4.660 0.000 0.000 0.645 92 W C -0.668 176.027 176.519 0.295 0.000 1.412 92 W CA -0.638 56.808 57.345 0.169 0.000 0.998 92 W CB -0.150 29.387 29.460 0.128 0.000 3.511 92 W HN 0.603 nan 8.180 nan 0.000 0.755 93 F N 0.866 121.060 119.950 0.406 0.000 2.596 93 F HA 0.154 4.681 4.527 0.000 0.000 0.297 93 F C -0.689 175.361 175.800 0.418 0.000 0.931 93 F CA -1.239 56.894 58.000 0.223 0.000 1.037 93 F CB -0.173 38.833 39.000 0.011 0.000 1.328 93 F HN 0.296 nan 8.300 nan 0.000 0.612 94 T N 2.274 116.919 114.554 0.150 0.000 2.889 94 T HA 0.688 5.038 4.350 0.000 0.000 0.291 94 T C -0.568 174.075 174.700 -0.095 0.000 0.995 94 T CA -0.503 61.635 62.100 0.064 0.000 1.092 94 T CB 1.956 70.857 68.868 0.054 0.000 0.954 94 T HN 0.553 nan 8.240 nan 0.000 0.506 95 D N 0.007 120.418 120.400 0.020 0.000 2.636 95 D HA 0.560 5.200 4.640 0.000 0.000 0.275 95 D C -1.426 174.911 176.300 0.062 0.000 1.130 95 D CA -0.996 53.028 54.000 0.039 0.000 1.031 95 D CB 1.758 42.623 40.800 0.107 0.000 1.451 95 D HN 0.467 nan 8.370 nan 0.000 0.505 96 V N 0.861 120.826 119.914 0.084 0.000 2.638 96 V HA 0.264 4.384 4.120 0.000 0.000 0.306 96 V C 0.719 176.869 176.094 0.093 0.000 1.052 96 V CA -0.675 61.691 62.300 0.110 0.000 0.885 96 V CB 1.888 33.802 31.823 0.150 0.000 0.999 96 V HN 0.532 nan 8.190 nan 0.000 0.424 97 K N 3.590 124.027 120.400 0.062 0.000 1.987 97 K HA 0.217 4.537 4.320 0.000 0.000 0.222 97 K C 0.320 176.915 176.600 -0.009 0.000 1.029 97 K CA 0.936 57.224 56.287 0.001 0.000 1.011 97 K CB -0.065 32.392 32.500 -0.072 0.000 0.769 97 K HN 0.568 nan 8.250 nan 0.000 0.444 98 I N 0.387 120.909 120.570 -0.080 0.000 8.673 98 I HA -0.264 3.906 4.170 0.000 0.000 0.126 98 I C 1.093 177.137 176.117 -0.123 0.000 1.860 98 I CA 0.668 61.894 61.300 -0.122 0.000 2.038 98 I CB -1.360 36.595 38.000 -0.075 0.000 3.874 98 I HN 0.653 nan 8.210 nan 0.000 0.169 99 T N 3.264 117.724 114.554 -0.156 0.000 3.234 99 T HA 0.559 4.909 4.350 0.000 0.000 0.235 99 T C 0.645 175.289 174.700 -0.092 0.000 0.971 99 T CA 1.650 63.684 62.100 -0.108 0.000 1.292 99 T CB 0.622 69.428 68.868 -0.102 0.000 0.994 99 T HN 2.365 nan 8.240 nan 0.000 0.412 100 G N 1.320 110.049 108.800 -0.118 0.000 3.400 100 G HA2 0.158 4.118 3.960 0.000 0.000 0.679 100 G HA3 0.158 4.118 3.960 0.000 0.000 0.679 100 G C -0.998 173.864 174.900 -0.063 0.000 1.239 100 G CA -0.243 44.800 45.100 -0.094 0.000 1.049 100 G HN 0.810 nan 8.290 nan 0.000 0.539 101 I N 1.315 121.842 120.570 -0.072 0.000 2.785 101 I HA 0.753 4.923 4.170 0.000 0.000 0.302 101 I C 0.606 176.696 176.117 -0.044 0.000 1.069 101 I CA -0.401 60.870 61.300 -0.048 0.000 1.045 101 I CB 1.966 39.940 38.000 -0.043 0.000 1.236 101 I HN 1.303 nan 8.210 nan 0.000 0.429 102 S N 3.934 119.611 115.700 -0.038 0.000 3.391 102 S HA -0.134 4.336 4.470 0.000 0.000 0.458 102 S C -0.033 174.543 174.600 -0.040 0.000 0.812 102 S CA 0.494 58.670 58.200 -0.040 0.000 1.366 102 S CB -1.112 62.069 63.200 -0.031 0.000 0.943 102 S HN 0.928 nan 8.310 nan 0.000 0.680 103 A N 0.000 122.793 122.820 -0.045 0.000 2.254 103 A HA 0.000 4.320 4.320 0.000 0.000 0.244 103 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 103 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486