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 2j28_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 -0.203 120.131 120.300 0.056 0.000 2.581 2 Y HA 0.821 5.371 4.550 0.000 0.000 0.345 2 Y C 0.557 176.522 175.900 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 39.679 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 0.329 4.649 4.320 0.000 0.000 0.230 3 A C 0.785 178.550 177.584 0.302 0.000 1.080 3 A CA 1.384 53.644 52.037 0.372 0.000 0.773 3 A CB -0.269 18.935 19.000 0.341 0.000 1.007 3 A HN 1.394 nan 8.150 nan 0.000 0.512 4 V N -2.463 117.609 119.914 0.262 0.000 3.506 4 V HA 0.210 4.330 4.120 0.000 0.000 0.192 4 V C 0.827 176.885 176.094 -0.060 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 1.157 nan 8.190 nan 0.000 0.532 5 F N 4.467 124.103 119.950 -0.523 0.000 2.518 5 F HA 0.179 4.706 4.527 0.000 0.000 0.329 5 F C 1.031 176.561 175.800 -0.450 0.000 1.009 5 F CA 1.306 58.888 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 3.302 122.324 119.800 -1.297 0.000 3.079 6 Q HA 0.565 4.905 4.340 0.000 0.000 0.199 6 Q C 0.028 175.461 176.000 -0.944 0.000 1.156 6 Q CA 0.042 55.348 55.803 -0.829 0.000 0.442 6 Q CB 0.324 28.758 28.738 -0.506 0.000 5.300 6 Q HN 1.425 nan 8.270 nan 0.000 0.308 7 S N -2.424 112.969 115.700 -0.513 0.000 3.218 7 S HA 0.092 4.562 4.470 0.000 0.000 0.840 7 S C 0.754 175.294 174.600 -0.100 0.000 1.043 7 S CA 1.139 59.191 58.200 -0.247 0.000 1.212 7 S CB -1.703 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 2.786 111.569 108.800 -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 1.420 46.526 45.100 0.010 0.000 1.001 8 G HN 2.470 nan 8.290 nan 0.000 0.662 9 G N -0.197 108.596 108.800 -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 0.033 174.912 174.900 -0.035 0.000 1.019 9 G CA 1.027 46.114 45.100 -0.021 0.000 0.790 9 G HN 2.079 nan 8.290 nan 0.000 0.452 10 K N -0.375 119.990 120.400 -0.060 0.000 7.415 10 K HA -0.124 4.196 4.320 0.000 0.000 0.652 10 K C -0.917 175.688 176.600 0.010 0.000 2.588 10 K CA 0.964 57.212 56.287 -0.066 0.000 1.948 10 K CB -0.902 31.541 32.500 -0.096 0.000 2.086 10 K HN 0.679 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 55.654 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 1.933 121.030 119.070 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 1.108 30.940 29.762 0.117 0.000 1.598 12 H HN 0.529 nan 8.280 nan 0.000 0.518 13 R N 2.056 122.569 120.500 0.022 0.000 2.541 13 R HA 0.195 4.535 4.340 0.000 0.000 0.332 13 R C -0.559 175.765 176.300 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 0.495 176.644 176.094 0.092 0.000 1.029 14 V CA -0.624 61.690 62.300 0.024 0.000 0.874 14 V CB 2.115 33.909 31.823 -0.049 0.000 0.985 14 V HN 0.014 nan 8.190 nan 0.000 0.438 15 S N 3.136 118.912 115.700 0.127 0.000 2.310 15 S HA 0.088 4.558 4.470 0.000 0.000 0.176 15 S C 1.150 175.783 174.600 0.054 0.000 1.002 15 S CA 0.620 58.894 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 1.605 121.831 120.200 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 56.198 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 -1.004 118.771 119.800 -0.042 0.000 2.297 18 Q HA 0.727 5.067 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 -1.106 54.665 55.803 -0.054 0.000 0.861 18 Q CB 1.394 30.099 28.738 -0.055 0.000 1.344 18 Q HN 0.601 nan 8.270 nan 0.000 0.452 19 T N -2.539 111.984 114.554 -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 0.560 69.361 68.868 -0.112 0.000 1.081 19 T HN 0.887 nan 8.240 nan 0.000 0.455 20 V N 1.558 121.491 119.914 0.032 0.000 2.963 20 V HA 0.776 4.896 4.120 0.000 0.000 0.306 20 V C 0.106 176.259 176.094 0.098 0.000 1.077 20 V CA -0.394 61.945 62.300 0.064 0.000 1.124 20 V CB 0.749 32.612 31.823 0.067 0.000 0.987 20 V HN 1.005 nan 8.190 nan 0.000 0.487 21 R N 1.504 122.076 120.500 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 -0.170 56.015 56.100 0.141 0.000 1.030 21 R CB 0.474 30.892 30.300 0.195 0.000 1.387 21 R HN 0.824 nan 8.270 nan 0.000 0.466 22 L N 0.001 121.292 121.223 0.113 0.000 1.845 22 L HA 0.072 4.412 4.340 0.000 0.000 0.239 22 L C 1.443 178.336 176.870 0.039 0.000 1.068 22 L CA 1.326 56.205 54.840 0.064 0.000 1.094 22 L CB -0.484 41.611 42.059 0.061 0.000 0.996 22 L HN 0.545 nan 8.230 nan 0.000 0.528 23 E N -1.989 118.238 120.200 0.044 0.000 2.505 23 E HA 0.031 4.381 4.350 0.000 0.000 0.212 23 E C -0.403 176.244 176.600 0.077 0.000 0.825 23 E CA 0.008 56.434 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 0.979 121.431 120.400 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 0.027 0.000 1.043 24 K CA 0.492 56.833 56.287 0.090 0.000 0.758 24 K CB -2.334 30.279 32.500 0.188 0.000 1.260 24 K HN 0.232 nan 8.250 nan 0.000 0.481 25 L N 2.072 123.304 121.223 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 2.702 57.539 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 0.422 nan 8.230 nan 0.000 0.434 26 D N -0.449 119.928 120.400 -0.038 0.000 2.239 26 D HA -0.220 4.420 4.640 0.000 0.000 0.202 26 D C 1.030 177.270 176.300 -0.099 0.000 0.993 26 D CA 1.451 55.412 54.000 -0.065 0.000 0.874 26 D CB 0.067 40.823 40.800 -0.074 0.000 0.922 26 D HN 0.503 nan 8.370 nan 0.000 0.464 27 I N -2.440 118.060 120.570 -0.118 0.000 2.565 27 I HA 0.269 4.440 4.170 0.000 0.000 0.300 27 I C -1.198 174.807 176.117 -0.188 0.000 1.842 27 I CA -0.043 61.166 61.300 -0.151 0.000 1.043 27 I CB 0.567 38.448 38.000 -0.199 0.000 1.628 27 I HN -0.131 nan 8.210 nan 0.000 0.523 28 A N 4.350 127.092 122.820 -0.130 0.000 1.780 28 A HA 0.474 4.795 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 1.837 nan 8.150 nan 0.000 0.472 29 T N -2.541 111.991 114.554 -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 1.697 63.826 62.100 0.049 0.000 4.072 29 T CB -1.514 67.365 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 0.677 45.921 45.100 0.239 0.000 0.813 30 G HN 1.020 nan 8.290 nan 0.000 0.540 31 E N 0.271 120.622 120.200 0.252 0.000 2.314 31 E HA 0.404 4.754 4.350 0.000 0.000 0.262 31 E C 0.698 177.543 176.600 0.409 0.000 1.093 31 E CA -0.305 56.252 56.400 0.261 0.000 0.908 31 E CB 1.130 30.910 29.700 0.132 0.000 1.091 31 E HN 0.241 nan 8.360 nan 0.000 0.425 32 T N -1.264 113.529 114.554 0.398 0.000 2.619 32 T HA 0.185 4.535 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 -0.573 61.803 62.100 0.459 0.000 1.005 32 T CB 0.768 69.837 68.868 0.336 0.000 1.084 32 T HN 0.261 nan 8.240 nan 0.000 0.521 33 V N 1.547 121.636 119.914 0.291 0.000 2.928 33 V HA 0.262 4.382 4.120 0.000 0.000 0.257 33 V C -0.965 174.984 176.094 -0.242 0.000 1.105 33 V CA -0.360 61.918 62.300 -0.036 0.000 0.939 33 V CB 0.233 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 4.334 124.483 120.200 -0.084 0.000 2.291 34 E HA -0.228 4.122 4.350 0.000 0.000 0.181 34 E C -0.835 175.625 176.600 -0.232 0.000 1.480 34 E CA 0.919 57.249 56.400 -0.117 0.000 0.674 34 E CB -0.950 28.667 29.700 -0.139 0.000 1.108 34 E HN 0.569 nan 8.360 nan 0.000 0.357 35 F N 0.625 120.540 119.950 -0.059 0.000 2.404 35 F HA 0.402 4.929 4.527 0.000 0.000 0.358 35 F C 1.213 176.968 175.800 -0.075 0.000 1.120 35 F CA 0.097 58.051 58.000 -0.077 0.000 1.144 35 F CB 1.017 39.948 39.000 -0.115 0.000 1.133 35 F HN 0.267 nan 8.300 nan 0.000 0.495 36 A N 3.336 126.202 122.820 0.077 0.000 2.310 36 A HA 0.608 4.928 4.320 0.000 0.000 0.260 36 A C -0.224 177.427 177.584 0.111 0.000 1.112 36 A CA -0.056 52.030 52.037 0.082 0.000 0.804 36 A CB 0.695 19.746 19.000 0.085 0.000 1.081 36 A HN 0.806 nan 8.150 nan 0.000 0.499 37 E N -2.280 118.007 120.200 0.145 0.000 2.405 37 E HA 0.430 4.781 4.350 0.000 0.000 0.283 37 E C -1.519 175.190 176.600 0.182 0.000 1.140 37 E CA -0.154 56.386 56.400 0.233 0.000 0.904 37 E CB 0.926 30.596 29.700 -0.050 0.000 1.209 37 E HN 1.701 nan 8.360 nan 0.000 0.428 38 V N 1.701 121.744 119.914 0.214 0.000 2.971 38 V HA 0.512 4.632 4.120 0.000 0.000 0.309 38 V C 0.181 176.311 176.094 0.059 0.000 1.130 38 V CA -0.828 61.528 62.300 0.093 0.000 0.964 38 V CB 1.533 33.387 31.823 0.051 0.000 1.029 38 V HN 0.886 nan 8.190 nan 0.000 0.427 39 L N 3.009 124.256 121.223 0.039 0.000 2.217 39 L HA 0.065 4.405 4.340 0.000 0.000 0.211 39 L C 2.562 179.439 176.870 0.011 0.000 1.107 39 L CA 1.641 56.501 54.840 0.032 0.000 0.783 39 L CB -0.165 41.915 42.059 0.037 0.000 0.919 39 L HN 0.861 nan 8.230 nan 0.000 0.442 40 M N 0.492 120.095 119.600 0.004 0.000 2.699 40 M HA -0.155 4.325 4.480 0.000 0.000 0.253 40 M C 0.741 176.998 176.300 -0.071 0.000 1.062 40 M CA 0.752 56.041 55.300 -0.018 0.000 1.050 40 M CB -0.084 32.508 32.600 -0.014 0.000 1.380 40 M HN 0.155 nan 8.290 nan 0.000 0.520 41 I N 1.314 121.829 120.570 -0.092 0.000 2.692 41 I HA 0.113 4.284 4.170 0.000 0.000 0.284 41 I C 0.267 176.247 176.117 -0.228 0.000 1.159 41 I CA -0.247 60.950 61.300 -0.172 0.000 1.423 41 I CB 0.804 38.699 38.000 -0.174 0.000 1.380 41 I HN 0.163 nan 8.210 nan 0.000 0.580 42 A N 7.270 129.834 122.820 -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 -0.146 51.346 52.037 -0.908 0.000 1.393 42 A CB -1.187 16.918 19.000 -1.492 0.000 1.070 42 A HN 0.750 nan 8.150 nan 0.000 0.587 43 N N 1.836 120.399 118.700 -0.228 0.000 2.524 43 N HA 0.303 5.043 4.740 0.000 0.000 0.261 43 N C -0.077 175.616 175.510 0.304 0.000 0.998 43 N CA -0.004 53.082 53.050 0.061 0.000 0.915 43 N CB 1.676 40.190 38.487 0.044 0.000 1.187 43 N HN 0.481 nan 8.380 nan 0.000 0.507 44 G N 2.025 111.128 108.800 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 0.578 175.584 174.900 0.177 0.000 1.221 44 G CA -0.150 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 -0.002 120.299 120.200 0.168 0.000 3.635 45 E HA 0.112 4.462 4.350 0.000 0.000 0.183 45 E C 0.503 177.202 176.600 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 0.459 120.777 120.200 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 -1.338 28.434 29.700 0.120 0.000 1.966 46 E HN 0.222 nan 8.360 nan 0.000 0.482 47 V N 0.982 121.000 119.914 0.172 0.000 3.743 47 V HA 0.086 4.206 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 63.397 62.300 0.204 0.000 0.890 47 V CB 0.556 32.410 31.823 0.051 0.000 1.225 47 V HN 0.652 nan 8.190 nan 0.000 0.411 48 K N 0.671 121.158 120.400 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 2.106 58.451 56.287 0.097 0.000 0.931 48 K CB -0.696 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 -0.465 120.142 120.570 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 61.435 61.300 0.049 0.000 1.430 49 I CB 0.621 38.646 38.000 0.041 0.000 1.356 49 I HN 0.096 nan 8.210 nan 0.000 0.563 50 G N 5.230 114.057 108.800 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 1.197 46.324 45.100 0.044 0.000 0.792 50 G HN 1.023 nan 8.290 nan 0.000 0.593 51 V N 0.718 120.665 119.914 0.056 0.000 5.931 51 V HA -0.122 3.999 4.120 0.000 0.000 0.317 51 V C -2.059 174.094 176.094 0.098 0.000 0.562 51 V CA -0.307 62.036 62.300 0.073 0.000 1.035 51 V CB -1.919 29.954 31.823 0.085 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 0.542 177.967 177.300 0.208 0.000 1.195 52 P CA 0.048 63.191 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 1.680 121.638 119.950 0.014 0.000 2.512 53 F HA -0.107 4.421 4.527 0.000 0.000 0.406 53 F C 0.754 176.560 175.800 0.009 0.000 0.990 53 F CA -0.254 57.752 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 3.025 123.030 119.914 0.152 0.000 5.775 54 V HA -0.318 3.802 4.120 0.000 0.000 0.276 54 V C 0.132 176.272 176.094 0.076 0.000 0.650 54 V CA 0.845 63.192 62.300 0.078 0.000 0.954 54 V CB -1.383 30.473 31.823 0.056 0.000 1.077 54 V HN 0.877 nan 8.190 nan 0.000 0.455 55 D N 1.492 121.932 120.400 0.067 0.000 2.267 55 D HA 0.504 5.144 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 1.507 55.538 54.000 0.053 0.000 0.954 55 D CB 0.352 41.182 40.800 0.051 0.000 0.975 55 D HN 0.712 nan 8.370 nan 0.000 0.371 56 G N -2.924 105.896 108.800 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 0.054 174.968 174.900 0.023 0.000 1.187 56 G CA 0.010 45.125 45.100 0.025 0.000 0.886 56 G HN 0.804 nan 8.290 nan 0.000 0.615 57 G N -1.546 107.266 108.800 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 0.264 175.174 174.900 0.017 0.000 1.027 57 G CA 0.266 45.377 45.100 0.018 0.000 0.717 57 G HN 1.692 nan 8.290 nan 0.000 0.501 58 V N 2.062 121.984 119.914 0.014 0.000 2.540 58 V HA 0.428 4.548 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 0.284 62.592 62.300 0.012 0.000 1.105 58 V CB -0.112 31.717 31.823 0.010 0.000 0.938 58 V HN 1.118 nan 8.190 nan 0.000 0.482 59 I N 6.189 126.766 120.570 0.012 0.000 8.342 59 I HA -0.132 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 1.078 62.384 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 3.181 123.589 120.400 0.013 0.000 4.766 60 K HA -0.174 4.146 4.320 0.000 0.000 0.384 60 K C 0.722 177.331 176.600 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 2.253 125.086 122.820 0.021 0.000 1.943 61 A HA 0.110 4.430 4.320 0.000 0.000 0.213 61 A C 0.395 177.991 177.584 0.020 0.000 1.181 61 A CA 1.848 53.899 52.037 0.024 0.000 0.653 61 A CB 0.119 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 -4.105 116.106 120.200 0.019 0.000 2.310 62 E HA 0.510 4.861 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 -0.369 56.034 56.400 0.005 0.000 0.900 62 E CB 0.561 30.265 29.700 0.007 0.000 1.496 62 E HN 0.389 nan 8.360 nan 0.000 0.433 63 V N -0.982 118.911 119.914 -0.035 0.000 4.087 63 V HA 0.889 5.009 4.120 0.000 0.000 0.307 63 V C -1.349 174.656 176.094 -0.148 0.000 1.472 63 V CA 0.103 62.364 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 -1.807 118.017 119.914 -0.150 0.000 3.209 64 V HA 0.911 5.031 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 0.287 62.451 62.300 -0.225 0.000 0.982 64 V CB 1.313 32.862 31.823 -0.457 0.000 1.040 64 V HN 1.578 nan 8.190 nan 0.000 0.485 65 A N 0.264 122.910 122.820 -0.290 0.000 3.988 65 A HA 0.970 5.290 4.320 0.000 0.000 0.178 65 A C -0.924 176.364 177.584 -0.493 0.000 0.740 65 A CA 0.597 52.476 52.037 -0.263 0.000 0.806 65 A CB 1.161 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 -1.898 116.928 119.070 -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 2.921 111.371 108.800 -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 -0.690 0.000 1.516 67 G CA -0.514 44.296 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 1.675 177.942 176.300 -0.056 0.000 1.131 68 R CA 0.928 56.925 56.100 -0.170 0.000 0.955 68 R CB -0.620 29.640 30.300 -0.066 0.000 0.851 68 R HN 0.842 nan 8.270 nan 0.000 0.432 69 G N 2.090 110.890 108.800 -0.001 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 -0.469 174.503 174.900 0.119 0.000 1.059 69 G CA 1.010 46.205 45.100 0.158 0.000 1.050 69 G HN 0.499 nan 8.290 nan 0.000 0.508 70 E N -0.733 119.506 120.200 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 0.586 30.306 29.700 0.035 0.000 2.021 70 E HN 0.188 nan 8.360 nan 0.000 0.468 71 K N -0.310 120.108 120.400 0.031 0.000 6.951 71 K HA -0.095 4.225 4.320 0.000 0.000 0.575 71 K C -1.356 175.280 176.600 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 3.544 123.501 119.914 0.071 0.000 2.398 72 V HA 0.274 4.394 4.120 0.000 0.000 0.282 72 V C 0.044 176.262 176.094 0.206 0.000 1.014 72 V CA -0.707 61.674 62.300 0.135 0.000 0.838 72 V CB 1.122 32.955 31.823 0.016 0.000 1.018 72 V HN 0.718 nan 8.190 nan 0.000 0.432 73 K N 4.312 124.864 120.400 0.253 0.000 2.191 73 K HA 0.368 4.688 4.320 0.000 0.000 0.244 73 K C -0.081 176.681 176.600 0.269 0.000 1.083 73 K CA 0.522 56.952 56.287 0.238 0.000 0.800 73 K CB 0.301 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 -0.967 119.730 120.570 0.211 0.000 2.686 74 I HA 0.398 4.568 4.170 0.000 0.000 0.295 74 I C -1.515 174.717 176.117 0.193 0.000 1.114 74 I CA -0.770 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 0.252 nan 8.210 nan 0.000 0.420 75 V N 4.249 124.300 119.914 0.228 0.000 5.549 75 V HA 0.138 4.258 4.120 0.000 0.000 0.430 75 V C 0.394 176.751 176.094 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 0.604 121.234 120.400 0.383 0.000 1.985 76 K HA 0.151 4.471 4.320 0.000 0.000 0.210 76 K C 0.625 177.538 176.600 0.522 0.000 1.047 76 K CA 1.399 57.885 56.287 0.332 0.000 0.932 76 K CB -0.119 32.504 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 0.661 176.460 175.800 -0.003 0.000 0.417 77 F CA 0.511 58.564 58.000 0.088 0.000 0.911 77 F CB -0.349 38.745 39.000 0.157 0.000 4.129 77 F HN 0.140 nan 8.300 nan 0.000 0.141 78 R N 0.469 121.059 120.500 0.151 0.000 2.795 78 R HA 0.781 5.121 4.340 0.000 0.000 0.268 78 R C -1.180 175.198 176.300 0.129 0.000 1.041 78 R CA -1.169 54.778 56.100 -0.255 0.000 0.927 78 R CB 2.594 32.779 30.300 -0.192 0.000 1.235 78 R HN 0.652 nan 8.270 nan 0.000 0.463 79 R N 1.758 122.330 120.500 0.119 0.000 3.090 79 R HA 0.069 4.410 4.340 0.000 0.000 0.264 79 R C -1.404 174.978 176.300 0.137 0.000 1.380 79 R CA -0.151 56.071 56.100 0.203 0.000 0.952 79 R CB 0.624 31.118 30.300 0.324 0.000 1.428 79 R HN 0.832 nan 8.270 nan 0.000 0.371 80 R N 3.018 123.560 120.500 0.070 0.000 2.629 80 R HA 0.330 4.670 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 55.240 56.100 0.056 0.000 1.663 80 R CB 0.705 31.030 30.300 0.042 0.000 1.228 80 R HN 0.184 nan 8.270 nan 0.000 0.632 81 K N 0.826 121.221 120.400 -0.009 0.000 2.552 81 K HA -0.188 4.132 4.320 0.000 0.000 0.276 81 K C 0.681 177.124 176.600 -0.263 0.000 0.960 81 K CA 0.274 56.472 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 1.626 120.444 119.070 -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 1.737 57.582 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 2.185 122.378 120.300 -0.177 0.000 2.610 83 Y HA 0.020 4.570 4.550 0.000 0.000 0.344 83 Y C 1.226 177.040 175.900 -0.142 0.000 1.249 83 Y CA 0.682 58.646 58.100 -0.228 0.000 1.909 83 Y CB -1.386 37.012 38.460 -0.104 0.000 1.758 83 Y HN 0.204 nan 8.280 nan 0.000 0.416 84 R N -0.068 120.386 120.500 -0.077 0.000 3.748 84 R HA -0.284 4.056 4.340 0.000 0.000 0.513 84 R C -0.361 175.951 176.300 0.020 0.000 0.241 84 R CA 1.232 57.328 56.100 -0.006 0.000 1.601 84 R CB -0.899 29.410 30.300 0.015 0.000 0.984 84 R HN 0.653 nan 8.270 nan 0.000 0.573 85 K N 0.269 120.687 120.400 0.031 0.000 2.482 85 K HA 0.810 5.130 4.320 0.000 0.000 0.257 85 K C -1.149 175.475 176.600 0.040 0.000 0.969 85 K CA -1.141 55.167 56.287 0.035 0.000 0.842 85 K CB 2.481 34.997 32.500 0.027 0.000 1.359 85 K HN 0.570 nan 8.250 nan 0.000 0.441 86 Q N -0.104 119.724 119.800 0.047 0.000 3.074 86 Q HA 0.322 4.662 4.340 0.000 0.000 0.329 86 Q C -0.880 175.158 176.000 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 28.985 28.738 0.057 0.000 1.474 86 Q HN 0.537 nan 8.270 nan 0.000 0.481 87 Q N -0.737 119.110 119.800 0.079 0.000 2.315 87 Q HA -0.221 4.119 4.340 0.000 0.000 0.257 87 Q C 1.082 177.145 176.000 0.104 0.000 2.389 87 Q CA 3.722 59.600 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 1.363 110.170 108.800 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 0.201 174.772 174.900 -0.549 0.000 1.394 88 G CA 3.122 48.117 45.100 -0.176 0.000 1.121 88 G HN 1.810 nan 8.290 nan 0.000 0.802 89 H N -0.128 118.973 119.070 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 1.238 57.320 56.048 0.057 0.000 1.774 89 H CB -0.811 28.976 29.762 0.042 0.000 2.089 89 H HN 1.229 nan 8.280 nan 0.000 0.906 90 R N 0.669 121.353 120.500 0.306 0.000 2.907 90 R HA 0.218 4.558 4.340 0.000 0.000 0.246 90 R C -1.549 174.879 176.300 0.213 0.000 1.082 90 R CA -0.370 55.885 56.100 0.258 0.000 1.003 90 R CB 1.674 32.073 30.300 0.166 0.000 1.261 90 R HN 0.852 nan 8.270 nan 0.000 0.474 91 Q N 3.158 123.032 119.800 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 -0.170 0.000 0.817 91 Q CB 1.287 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 1.735 123.123 121.300 0.147 0.000 1.877 92 W HA 0.791 5.451 4.660 0.000 0.000 0.645 92 W C -0.669 176.027 176.519 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 0.864 121.057 119.950 0.405 0.000 2.596 93 F HA 0.154 4.681 4.527 0.000 0.000 0.297 93 F C -0.690 175.361 175.800 0.418 0.000 0.931 93 F CA -1.239 56.894 58.000 0.222 0.000 1.037 93 F CB -0.171 38.836 39.000 0.011 0.000 1.328 93 F HN 0.296 nan 8.300 nan 0.000 0.612 94 T N 2.274 116.918 114.554 0.150 0.000 2.889 94 T HA 0.688 5.038 4.350 0.000 0.000 0.291 94 T C -0.569 174.073 174.700 -0.095 0.000 0.995 94 T CA -0.504 61.635 62.100 0.064 0.000 1.092 94 T CB 1.959 70.860 68.868 0.054 0.000 0.954 94 T HN 0.553 nan 8.240 nan 0.000 0.506 95 D N 0.002 120.414 120.400 0.020 0.000 2.636 95 D HA 0.559 5.199 4.640 0.000 0.000 0.275 95 D C -1.427 174.910 176.300 0.062 0.000 1.130 95 D CA -0.995 53.029 54.000 0.039 0.000 1.031 95 D CB 1.759 42.624 40.800 0.107 0.000 1.451 95 D HN 0.467 nan 8.370 nan 0.000 0.505 96 V N 0.866 120.831 119.914 0.084 0.000 2.638 96 V HA 0.264 4.384 4.120 0.000 0.000 0.306 96 V C 0.721 176.871 176.094 0.093 0.000 1.052 96 V CA -0.675 61.691 62.300 0.110 0.000 0.885 96 V CB 1.887 33.800 31.823 0.150 0.000 0.999 96 V HN 0.532 nan 8.190 nan 0.000 0.424 97 K N 3.594 124.031 120.400 0.062 0.000 1.987 97 K HA 0.216 4.536 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 0.380 120.902 120.570 -0.080 0.000 8.673 98 I HA -0.264 3.906 4.170 0.000 0.000 0.126 98 I C 1.092 177.136 176.117 -0.123 0.000 1.860 98 I CA 0.668 61.895 61.300 -0.122 0.000 2.038 98 I CB -1.361 36.594 38.000 -0.075 0.000 3.874 98 I HN 0.654 nan 8.210 nan 0.000 0.169 99 T N 3.260 117.720 114.554 -0.156 0.000 3.234 99 T HA 0.560 4.910 4.350 0.000 0.000 0.235 99 T C 0.643 175.288 174.700 -0.092 0.000 0.971 99 T CA 1.649 63.684 62.100 -0.108 0.000 1.292 99 T CB 0.625 69.431 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 0.159 4.119 3.960 0.000 0.000 0.679 100 G HA3 0.159 4.119 3.960 0.000 0.000 0.679 100 G C -0.999 173.863 174.900 -0.063 0.000 1.239 100 G CA -0.244 44.800 45.100 -0.094 0.000 1.049 100 G HN 0.811 nan 8.290 nan 0.000 0.539 101 I N 1.313 121.840 120.570 -0.072 0.000 2.785 101 I HA 0.753 4.923 4.170 0.000 0.000 0.302 101 I C 0.604 176.695 176.117 -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 39.941 38.000 -0.043 0.000 1.236 101 I HN 1.303 nan 8.210 nan 0.000 0.429 102 S N 3.932 119.609 115.700 -0.038 0.000 3.391 102 S HA -0.134 4.336 4.470 0.000 0.000 0.458 102 S C -0.034 174.543 174.600 -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 0.929 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