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 1oqq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLSCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 K N 1.563 121.956 120.400 -0.012 0.000 2.249 2 K HA 0.667 4.990 4.320 0.005 0.000 0.280 2 K C -0.602 175.954 176.600 -0.073 0.000 1.033 2 K CA -0.485 55.786 56.287 -0.026 0.000 0.946 2 K CB 0.990 33.477 32.500 -0.022 0.000 1.005 2 K HN 0.437 nan 8.250 nan 0.000 0.469 3 V N 2.467 122.339 119.914 -0.070 0.000 2.638 3 V HA 0.298 4.421 4.120 0.005 0.000 0.306 3 V C -0.600 175.404 176.094 -0.150 0.000 1.052 3 V CA -1.052 61.144 62.300 -0.174 0.000 0.885 3 V CB 2.304 34.028 31.823 -0.166 0.000 0.999 3 V HN 0.413 nan 8.190 nan 0.000 0.424 4 V N 4.985 124.745 119.914 -0.256 0.000 2.384 4 V HA 0.472 4.595 4.120 0.005 0.000 0.287 4 V C -1.123 174.827 176.094 -0.239 0.000 1.020 4 V CA -0.706 61.508 62.300 -0.143 0.000 0.850 4 V CB 1.349 33.107 31.823 -0.109 0.000 0.987 4 V HN 0.744 nan 8.190 nan 0.000 0.436 5 Y N 3.371 123.633 120.300 -0.063 0.000 2.353 5 Y HA 0.549 5.102 4.550 0.005 0.000 0.340 5 Y C 0.140 176.016 175.900 -0.041 0.000 0.972 5 Y CA -0.768 57.298 58.100 -0.056 0.000 1.157 5 Y CB 1.758 40.181 38.460 -0.061 0.000 1.157 5 Y HN 0.376 nan 8.280 nan 0.000 0.495 6 V N 3.826 123.787 119.914 0.079 0.000 2.347 6 V HA 0.308 4.431 4.120 0.005 0.000 0.280 6 V C 0.181 176.316 176.094 0.068 0.000 1.021 6 V CA -0.737 61.595 62.300 0.054 0.000 0.847 6 V CB 1.084 32.920 31.823 0.022 0.000 0.990 6 V HN 0.840 nan 8.190 nan 0.000 0.444 7 S N 1.944 117.679 115.700 0.059 0.000 2.617 7 S HA 0.078 4.552 4.470 0.005 0.000 0.259 7 S C 1.249 175.902 174.600 0.088 0.000 1.301 7 S CA -0.129 58.111 58.200 0.067 0.000 0.984 7 S CB 0.408 63.638 63.200 0.049 0.000 0.954 7 S HN 0.936 nan 8.310 nan 0.000 0.572 8 H N 1.477 120.548 119.070 0.002 0.000 2.423 8 H HA -0.074 4.485 4.556 0.004 0.000 0.297 8 H C 1.256 176.584 175.328 -0.000 0.000 1.075 8 H CA 2.018 58.068 56.048 0.003 0.000 1.342 8 H CB -0.177 29.580 29.762 -0.009 0.000 1.395 8 H HN 0.639 nan 8.280 nan 0.000 0.530 9 D N -1.205 119.170 120.400 -0.041 0.000 2.336 9 D HA 0.099 4.742 4.640 0.005 0.000 0.229 9 D C 1.602 177.859 176.300 -0.071 0.000 1.061 9 D CA 0.665 54.610 54.000 -0.093 0.000 0.875 9 D CB -0.570 40.217 40.800 -0.022 0.000 0.904 9 D HN 0.531 nan 8.370 nan 0.000 0.525 10 G N -0.460 108.307 108.800 -0.056 0.000 2.176 10 G HA2 -0.279 3.684 3.960 0.005 0.000 0.253 10 G HA3 -0.279 3.684 3.960 0.005 0.000 0.253 10 G C 0.429 175.322 174.900 -0.011 0.000 0.979 10 G CA 0.296 45.374 45.100 -0.035 0.000 0.641 10 G HN 0.451 nan 8.290 nan 0.000 0.530 11 T N 2.131 116.684 114.554 -0.001 0.000 2.853 11 T HA 0.440 4.793 4.350 0.005 0.000 0.298 11 T C 0.743 175.453 174.700 0.017 0.000 0.978 11 T CA 0.244 62.348 62.100 0.007 0.000 1.152 11 T CB 0.543 69.418 68.868 0.011 0.000 0.914 11 T HN 0.469 nan 8.240 nan 0.000 0.539 12 R N 3.118 123.626 120.500 0.015 0.000 2.407 12 R HA 0.595 4.938 4.340 0.005 0.000 0.303 12 R C -0.051 176.266 176.300 0.029 0.000 0.981 12 R CA -0.805 55.309 56.100 0.024 0.000 0.905 12 R CB 1.624 31.931 30.300 0.012 0.000 1.099 12 R HN 0.477 nan 8.270 nan 0.000 0.459 13 R N 1.625 122.158 120.500 0.056 0.000 2.502 13 R HA 0.179 4.522 4.340 0.005 0.000 0.300 13 R C -1.020 175.339 176.300 0.098 0.000 0.984 13 R CA -0.679 55.452 56.100 0.052 0.000 0.882 13 R CB 2.493 32.804 30.300 0.018 0.000 1.180 13 R HN 0.598 nan 8.270 nan 0.000 0.444 14 E N 4.801 125.036 120.200 0.059 0.000 2.151 14 E HA 0.382 4.735 4.350 0.005 0.000 0.275 14 E C -1.018 175.618 176.600 0.060 0.000 0.936 14 E CA -0.490 55.947 56.400 0.061 0.000 0.777 14 E CB 0.980 30.693 29.700 0.023 0.000 1.108 14 E HN 0.396 nan 8.360 nan 0.000 0.401 15 L N 3.032 124.313 121.223 0.097 0.000 2.333 15 L HA 0.447 4.790 4.340 0.005 0.000 0.269 15 L C -0.564 176.336 176.870 0.050 0.000 1.010 15 L CA -1.172 53.710 54.840 0.070 0.000 0.818 15 L CB 1.885 44.004 42.059 0.100 0.000 1.306 15 L HN 0.568 nan 8.230 nan 0.000 0.430 16 D N 1.182 121.599 120.400 0.028 0.000 2.373 16 D HA 0.419 5.062 4.640 0.005 0.000 0.227 16 D C -1.041 175.272 176.300 0.022 0.000 1.091 16 D CA -0.182 53.829 54.000 0.019 0.000 0.840 16 D CB 1.398 42.204 40.800 0.011 0.000 1.060 16 D HN 0.083 nan 8.370 nan 0.000 0.502 17 V N 3.251 123.180 119.914 0.024 0.000 2.435 17 V HA 0.696 4.819 4.120 0.005 0.000 0.290 17 V C 0.785 176.889 176.094 0.016 0.000 1.030 17 V CA -1.010 61.306 62.300 0.026 0.000 0.881 17 V CB 1.157 33.003 31.823 0.038 0.000 0.983 17 V HN 0.758 nan 8.190 nan 0.000 0.445 18 A N 3.525 126.353 122.820 0.015 0.000 2.313 18 A HA 0.393 4.716 4.320 0.005 0.000 0.261 18 A C 0.094 177.686 177.584 0.013 0.000 1.090 18 A CA -0.541 51.504 52.037 0.012 0.000 0.807 18 A CB 0.081 19.087 19.000 0.010 0.000 1.055 18 A HN 0.828 nan 8.150 nan 0.000 0.492 19 D N 0.117 120.524 120.400 0.012 0.000 2.455 19 D HA 0.362 5.005 4.640 0.005 0.000 0.241 19 D C 1.266 177.573 176.300 0.013 0.000 1.138 19 D CA 1.832 55.840 54.000 0.013 0.000 0.877 19 D CB 0.732 41.539 40.800 0.012 0.000 1.187 19 D HN 1.120 nan 8.370 nan 0.000 0.451 20 G N 0.906 109.714 108.800 0.014 0.000 2.199 20 G HA2 -0.258 3.705 3.960 0.005 0.000 0.254 20 G HA3 -0.258 3.705 3.960 0.005 0.000 0.254 20 G C 0.292 175.200 174.900 0.015 0.000 0.982 20 G CA 0.179 45.287 45.100 0.014 0.000 0.632 20 G HN 0.502 nan 8.290 nan 0.000 0.529 21 V N 2.144 122.068 119.914 0.016 0.000 2.509 21 V HA 0.630 4.753 4.120 0.005 0.000 0.284 21 V C 1.127 177.236 176.094 0.024 0.000 1.047 21 V CA 0.027 62.339 62.300 0.019 0.000 0.952 21 V CB 1.563 33.398 31.823 0.020 0.000 0.988 21 V HN 0.939 nan 8.190 nan 0.000 0.469 22 S N 4.401 120.117 115.700 0.027 0.000 2.603 22 S HA 0.322 4.795 4.470 0.005 0.000 0.268 22 S C 0.752 175.383 174.600 0.052 0.000 1.317 22 S CA -0.527 57.693 58.200 0.033 0.000 1.012 22 S CB 0.932 64.151 63.200 0.030 0.000 0.926 22 S HN 0.399 nan 8.310 nan 0.000 0.539 23 L N 1.398 122.658 121.223 0.061 0.000 2.275 23 L HA 0.014 4.357 4.340 0.005 0.000 0.215 23 L C 2.461 179.428 176.870 0.161 0.000 1.119 23 L CA 1.344 56.259 54.840 0.125 0.000 0.790 23 L CB -0.919 41.176 42.059 0.061 0.000 0.919 23 L HN 0.814 nan 8.230 nan 0.000 0.443 24 M N -0.970 118.683 119.600 0.088 0.000 2.123 24 M HA -0.180 4.303 4.480 0.005 0.000 0.263 24 M C 2.121 178.437 176.300 0.027 0.000 1.069 24 M CA 1.628 56.964 55.300 0.061 0.000 1.133 24 M CB -0.357 32.271 32.600 0.047 0.000 1.356 24 M HN 0.321 nan 8.290 nan 0.000 0.415 25 Q N 0.015 119.832 119.800 0.027 0.000 2.096 25 Q HA -0.141 4.202 4.340 0.005 0.000 0.204 25 Q C 2.092 178.087 176.000 -0.010 0.000 0.982 25 Q CA 2.060 57.868 55.803 0.010 0.000 0.850 25 Q CB -0.368 28.378 28.738 0.015 0.000 0.901 25 Q HN 0.693 nan 8.270 nan 0.000 0.422 26 A N 1.005 123.832 122.820 0.011 0.000 1.902 26 A HA -0.112 4.211 4.320 0.005 0.000 0.217 26 A C 2.277 179.783 177.584 -0.130 0.000 1.181 26 A CA 1.546 53.577 52.037 -0.010 0.000 0.623 26 A CB -0.764 18.283 19.000 0.079 0.000 0.818 26 A HN 0.403 nan 8.150 nan 0.000 0.443 27 A N 0.052 122.758 122.820 -0.190 0.000 1.845 27 A HA -0.037 4.286 4.320 0.005 0.000 0.215 27 A C 2.340 179.736 177.584 -0.312 0.000 1.195 27 A CA 2.426 54.200 52.037 -0.438 0.000 0.616 27 A CB -1.376 17.396 19.000 -0.378 0.000 0.832 27 A HN 1.169 nan 8.150 nan 0.000 0.443 28 V N -2.399 117.412 119.914 -0.171 0.000 2.594 28 V HA -0.122 4.001 4.120 0.005 0.000 0.253 28 V C 2.223 178.246 176.094 -0.118 0.000 1.069 28 V CA 2.541 64.767 62.300 -0.124 0.000 1.082 28 V CB -0.988 30.822 31.823 -0.021 0.000 0.680 28 V HN 0.476 nan 8.190 nan 0.000 0.469 29 S N 0.603 116.240 115.700 -0.105 0.000 2.522 29 S HA 0.016 4.489 4.470 0.005 0.000 0.227 29 S C 1.332 175.867 174.600 -0.108 0.000 0.986 29 S CA 0.921 59.076 58.200 -0.075 0.000 0.929 29 S CB -0.648 62.523 63.200 -0.049 0.000 0.769 29 S HN 0.781 nan 8.310 nan 0.000 0.529 30 N N 0.329 118.916 118.700 -0.188 0.000 2.351 30 N HA 0.219 4.962 4.740 0.005 0.000 0.254 30 N C 0.699 176.023 175.510 -0.310 0.000 1.241 30 N CA 0.582 53.510 53.050 -0.203 0.000 0.883 30 N CB 0.986 39.360 38.487 -0.189 0.000 1.202 30 N HN 0.449 nan 8.380 nan 0.000 0.512 31 G N 1.251 109.767 108.800 -0.473 0.000 2.148 31 G HA2 -0.264 3.699 3.960 0.005 0.000 0.254 31 G HA3 -0.264 3.699 3.960 0.005 0.000 0.254 31 G C 0.205 174.426 174.900 -1.131 0.000 0.981 31 G CA -0.206 44.326 45.100 -0.947 0.000 0.670 31 G HN 0.406 nan 8.290 nan 0.000 0.528 32 I N 1.645 121.771 120.570 -0.741 0.000 2.191 32 I HA 0.230 4.403 4.170 0.005 0.000 0.289 32 I C 1.482 177.369 176.117 -0.384 0.000 1.141 32 I CA -0.674 60.327 61.300 -0.499 0.000 1.430 32 I CB -0.336 37.367 38.000 -0.496 0.000 1.497 32 I HN 0.217 nan 8.210 nan 0.000 0.636 33 Y N 1.602 121.877 120.300 -0.040 0.000 2.421 33 Y HA -0.221 4.332 4.550 0.005 0.000 0.292 33 Y C 2.198 178.116 175.900 0.030 0.000 1.136 33 Y CA 0.397 58.502 58.100 0.009 0.000 1.255 33 Y CB -0.482 37.999 38.460 0.035 0.000 0.991 33 Y HN 0.552 nan 8.280 nan 0.000 0.552 34 D N 0.892 121.354 120.400 0.104 0.000 2.357 34 D HA -0.171 4.472 4.640 0.005 0.000 0.216 34 D C 0.356 176.659 176.300 0.005 0.000 0.973 34 D CA 0.980 54.993 54.000 0.022 0.000 0.912 34 D CB -0.256 40.530 40.800 -0.024 0.000 0.900 34 D HN 0.372 nan 8.370 nan 0.000 0.501 35 I N 0.869 121.457 120.570 0.030 0.000 2.389 35 I HA 0.222 4.395 4.170 0.005 0.000 0.288 35 I C -0.837 175.335 176.117 0.093 0.000 0.999 35 I CA -0.827 60.496 61.300 0.038 0.000 1.129 35 I CB 2.632 40.633 38.000 0.002 0.000 1.288 35 I HN -0.291 nan 8.210 nan 0.000 0.444 36 V N 5.305 125.304 119.914 0.141 0.000 2.482 36 V HA 0.466 4.589 4.120 0.005 0.000 0.295 36 V C 0.459 176.621 176.094 0.114 0.000 1.026 36 V CA -0.388 62.005 62.300 0.155 0.000 0.856 36 V CB 1.969 33.934 31.823 0.237 0.000 1.001 36 V HN 0.852 nan 8.190 nan 0.000 0.424 37 G N 2.970 111.817 108.800 0.078 0.000 2.865 37 G HA2 0.122 4.085 3.960 0.005 0.000 0.292 37 G HA3 0.122 4.085 3.960 0.005 0.000 0.292 37 G C 0.680 175.609 174.900 0.048 0.000 0.800 37 G CA 0.027 45.162 45.100 0.058 0.000 1.838 37 G HN 0.851 nan 8.290 nan 0.000 0.535 38 D N 1.602 122.034 120.400 0.052 0.000 2.104 38 D HA -0.210 4.433 4.640 0.005 0.000 0.194 38 D C 2.525 178.836 176.300 0.018 0.000 0.994 38 D CA 1.831 55.848 54.000 0.029 0.000 0.830 38 D CB -0.077 40.740 40.800 0.028 0.000 0.959 38 D HN 0.408 nan 8.370 nan 0.000 0.452 39 C N -1.729 117.584 119.300 0.022 0.000 2.562 39 C HA 0.612 5.075 4.460 0.005 0.000 0.266 39 C C 1.976 176.974 174.990 0.015 0.000 1.382 39 C CA 0.398 59.425 59.018 0.015 0.000 1.742 39 C CB -0.581 27.168 27.740 0.015 0.000 1.812 39 C HN 0.485 nan 8.230 nan 0.000 0.559 40 G N -0.017 108.795 108.800 0.019 0.000 2.157 40 G HA2 0.275 4.238 3.960 0.005 0.000 0.239 40 G HA3 0.275 4.238 3.960 0.005 0.000 0.239 40 G C 0.997 175.908 174.900 0.019 0.000 0.982 40 G CA 0.519 45.630 45.100 0.018 0.000 0.650 40 G HN 2.176 nan 8.290 nan 0.000 0.527 41 G N -1.173 107.640 108.800 0.021 0.000 2.131 41 G HA2 0.156 4.119 3.960 0.005 0.000 0.201 41 G HA3 0.156 4.119 3.960 0.005 0.000 0.201 41 G C 0.709 175.620 174.900 0.018 0.000 1.000 41 G CA 1.193 46.306 45.100 0.022 0.000 0.680 41 G HN 2.229 nan 8.290 nan 0.000 0.514 42 S N -0.883 114.826 115.700 0.016 0.000 2.562 42 S HA 0.633 5.106 4.470 0.005 0.000 0.246 42 S C 1.353 175.960 174.600 0.012 0.000 1.056 42 S CA 0.990 59.197 58.200 0.012 0.000 1.042 42 S CB 0.722 63.928 63.200 0.010 0.000 0.822 42 S HN 2.237 nan 8.310 nan 0.000 0.465 43 A N 0.156 122.985 122.820 0.014 0.000 2.687 43 A HA -0.166 4.157 4.320 0.005 0.000 0.299 43 A C 1.107 178.696 177.584 0.008 0.000 1.497 43 A CA 0.917 52.961 52.037 0.011 0.000 0.751 43 A CB -2.412 16.594 19.000 0.009 0.000 1.048 43 A HN 0.697 nan 8.150 nan 0.000 0.464 44 S N -2.031 113.675 115.700 0.010 0.000 2.603 44 S HA 0.355 4.828 4.470 0.005 0.000 0.232 44 S C 0.584 175.191 174.600 0.010 0.000 1.016 44 S CA 0.439 58.644 58.200 0.008 0.000 0.976 44 S CB 0.038 63.242 63.200 0.007 0.000 0.921 44 S HN 1.757 nan 8.310 nan 0.000 0.516 45 C N -0.964 118.345 119.300 0.015 0.000 3.321 45 C HA 0.972 5.435 4.460 0.005 0.000 0.363 45 C C 0.214 175.217 174.990 0.022 0.000 1.705 45 C CA -0.327 58.704 59.018 0.022 0.000 1.298 45 C CB 1.035 28.794 27.740 0.032 0.000 2.086 45 C HN 0.149 nan 8.230 nan 0.000 0.438 46 A N -0.353 122.488 122.820 0.034 0.000 2.592 46 A HA 0.409 4.732 4.320 0.005 0.000 0.290 46 A C 0.991 178.617 177.584 0.070 0.000 0.998 46 A CA 0.776 52.827 52.037 0.022 0.000 0.983 46 A CB -0.728 18.259 19.000 -0.022 0.000 1.240 46 A HN 1.519 nan 8.150 nan 0.000 0.535 47 T N -3.312 111.302 114.554 0.100 0.000 3.129 47 T HA -0.023 4.330 4.350 0.005 0.000 0.251 47 T C 1.282 176.056 174.700 0.122 0.000 1.117 47 T CA 0.996 63.186 62.100 0.150 0.000 1.034 47 T CB -1.158 67.830 68.868 0.200 0.000 0.968 47 T HN 0.953 nan 8.240 nan 0.000 0.526 48 C N 0.477 119.833 119.300 0.094 0.000 2.884 48 C HA 0.393 4.856 4.460 0.005 0.000 0.287 48 C C 1.040 176.075 174.990 0.075 0.000 1.310 48 C CA -1.531 57.532 59.018 0.075 0.000 1.725 48 C CB -2.442 25.335 27.740 0.062 0.000 2.060 48 C HN 0.670 nan 8.230 nan 0.000 0.618 49 H N 1.663 120.698 119.070 -0.057 0.000 3.094 49 H HA 0.352 4.911 4.556 0.005 0.000 0.320 49 H C -0.184 175.017 175.328 -0.212 0.000 1.000 49 H CA 1.361 57.328 56.048 -0.134 0.000 1.413 49 H CB 0.779 30.445 29.762 -0.160 0.000 1.405 49 H HN 0.570 nan 8.280 nan 0.000 0.586 50 V N 3.073 122.816 119.914 -0.285 0.000 3.188 50 V HA 0.348 4.471 4.120 0.005 0.000 0.305 50 V C -1.675 174.156 176.094 -0.439 0.000 1.232 50 V CA -1.164 60.868 62.300 -0.447 0.000 1.043 50 V CB 1.658 33.393 31.823 -0.147 0.000 1.068 50 V HN 0.664 nan 8.190 nan 0.000 0.439 51 Y N 0.933 121.159 120.300 -0.123 0.000 2.369 51 Y HA 0.649 5.202 4.550 0.004 0.000 0.337 51 Y C 0.330 176.210 175.900 -0.034 0.000 0.961 51 Y CA -1.009 57.062 58.100 -0.048 0.000 1.186 51 Y CB 1.868 40.297 38.460 -0.053 0.000 1.139 51 Y HN 0.542 nan 8.280 nan 0.000 0.494 52 V N 3.560 123.552 119.914 0.130 0.000 2.521 52 V HA -0.059 4.064 4.120 0.005 0.000 0.286 52 V C 0.365 176.513 176.094 0.089 0.000 1.034 52 V CA -0.593 61.748 62.300 0.069 0.000 1.045 52 V CB 0.376 32.242 31.823 0.072 0.000 0.974 52 V HN 0.726 nan 8.190 nan 0.000 0.480 53 N N 3.444 122.179 118.700 0.059 0.000 2.357 53 N HA -0.074 4.669 4.740 0.005 0.000 0.257 53 N C 1.007 176.590 175.510 0.122 0.000 1.250 53 N CA 0.215 53.313 53.050 0.080 0.000 0.862 53 N CB 0.577 39.106 38.487 0.071 0.000 1.066 53 N HN 0.648 nan 8.380 nan 0.000 0.468 54 E N 2.475 122.726 120.200 0.085 0.000 2.455 54 E HA -0.100 4.253 4.350 0.005 0.000 0.202 54 E C 1.026 177.671 176.600 0.075 0.000 1.045 54 E CA 1.013 57.455 56.400 0.070 0.000 0.872 54 E CB -0.165 29.557 29.700 0.037 0.000 0.792 54 E HN 0.644 nan 8.360 nan 0.000 0.542 55 A N -1.418 121.479 122.820 0.128 0.000 2.251 55 A HA 0.092 4.415 4.320 0.005 0.000 0.209 55 A C 0.910 178.501 177.584 0.012 0.000 1.187 55 A CA 0.287 52.376 52.037 0.087 0.000 0.823 55 A CB 0.038 19.128 19.000 0.149 0.000 0.846 55 A HN 0.254 nan 8.150 nan 0.000 0.486 56 F N -3.257 116.688 119.950 -0.008 0.000 2.915 56 F HA 0.142 4.672 4.527 0.005 0.000 0.347 56 F C 2.027 177.825 175.800 -0.003 0.000 1.104 56 F CA 0.356 58.350 58.000 -0.010 0.000 1.126 56 F CB -0.001 38.988 39.000 -0.019 0.000 1.145 56 F HN 0.081 nan 8.300 nan 0.000 0.541 57 T N -0.660 113.985 114.554 0.151 0.000 2.849 57 T HA -0.193 4.160 4.350 0.005 0.000 0.270 57 T C 1.190 175.927 174.700 0.061 0.000 1.066 57 T CA 1.817 63.976 62.100 0.098 0.000 1.130 57 T CB -0.244 68.670 68.868 0.076 0.000 0.864 57 T HN 0.015 nan 8.240 nan 0.000 0.481 58 D N 0.025 120.443 120.400 0.030 0.000 2.755 58 D HA 0.257 4.900 4.640 0.005 0.000 0.257 58 D C 1.025 177.318 176.300 -0.011 0.000 1.291 58 D CA -0.003 54.001 54.000 0.007 0.000 0.836 58 D CB 0.266 41.060 40.800 -0.009 0.000 1.059 58 D HN 0.405 nan 8.370 nan 0.000 0.486 59 K N -0.597 119.809 120.400 0.011 0.000 2.509 59 K HA 0.068 4.391 4.320 0.005 0.000 0.205 59 K C 0.594 177.223 176.600 0.048 0.000 1.336 59 K CA 0.027 56.315 56.287 0.003 0.000 0.912 59 K CB 0.443 32.923 32.500 -0.033 0.000 1.568 59 K HN -0.011 nan 8.250 nan 0.000 0.475 60 V N 2.504 122.473 119.914 0.091 0.000 2.788 60 V HA 0.170 4.293 4.120 0.005 0.000 0.307 60 V C -2.508 173.615 176.094 0.049 0.000 1.069 60 V CA -1.429 60.917 62.300 0.078 0.000 1.173 60 V CB -0.245 31.628 31.823 0.084 0.000 0.925 60 V HN 0.153 nan 8.190 nan 0.000 0.492 61 P HA 0.293 nan 4.420 nan 0.000 0.265 61 P C 0.089 177.406 177.300 0.028 0.000 1.193 61 P CA 0.556 63.673 63.100 0.028 0.000 0.765 61 P CB 0.297 32.012 31.700 0.025 0.000 0.823 62 A N 3.383 126.217 122.820 0.024 0.000 2.466 62 A HA 0.426 4.749 4.320 0.005 0.000 0.238 62 A C 0.599 178.196 177.584 0.021 0.000 1.074 62 A CA 0.093 52.144 52.037 0.023 0.000 0.774 62 A CB -0.298 18.713 19.000 0.018 0.000 1.015 62 A HN 0.621 nan 8.150 nan 0.000 0.498 63 A N 2.339 125.172 122.820 0.022 0.000 2.462 63 A HA 0.446 4.769 4.320 0.005 0.000 0.243 63 A C 0.627 178.219 177.584 0.014 0.000 1.076 63 A CA -0.043 52.006 52.037 0.019 0.000 0.773 63 A CB -0.367 18.645 19.000 0.019 0.000 1.010 63 A HN 1.127 nan 8.150 nan 0.000 0.493 64 N N 0.917 119.625 118.700 0.012 0.000 2.364 64 N HA 0.082 4.825 4.740 0.005 0.000 0.264 64 N C 0.712 176.227 175.510 0.008 0.000 1.263 64 N CA 0.132 53.188 53.050 0.010 0.000 0.959 64 N CB 0.240 38.733 38.487 0.009 0.000 1.204 64 N HN 0.724 nan 8.380 nan 0.000 0.550 65 E N -0.299 119.905 120.200 0.006 0.000 2.058 65 E HA -0.233 4.120 4.350 0.005 0.000 0.194 65 E C 1.694 178.296 176.600 0.003 0.000 0.997 65 E CA 1.043 57.445 56.400 0.004 0.000 0.801 65 E CB 0.045 29.748 29.700 0.004 0.000 0.746 65 E HN 0.496 nan 8.360 nan 0.000 0.450 66 R N 0.273 120.776 120.500 0.004 0.000 2.083 66 R HA -0.184 4.159 4.340 0.005 0.000 0.237 66 R C 2.476 178.776 176.300 0.001 0.000 1.137 66 R CA 1.789 57.891 56.100 0.003 0.000 0.951 66 R CB -0.232 30.071 30.300 0.005 0.000 0.851 66 R HN 0.304 nan 8.270 nan 0.000 0.434 67 E N 0.561 120.763 120.200 0.003 0.000 2.051 67 E HA -0.186 4.167 4.350 0.005 0.000 0.192 67 E C 2.029 178.625 176.600 -0.006 0.000 0.991 67 E CA 1.122 57.522 56.400 0.001 0.000 0.799 67 E CB -0.046 29.658 29.700 0.007 0.000 0.748 67 E HN 0.293 nan 8.360 nan 0.000 0.449 68 I N 0.639 121.208 120.570 -0.002 0.000 2.194 68 I HA -0.241 3.932 4.170 0.005 0.000 0.246 68 I C 2.503 178.614 176.117 -0.009 0.000 1.093 68 I CA 1.350 62.648 61.300 -0.004 0.000 1.355 68 I CB -0.503 37.498 38.000 0.002 0.000 1.046 68 I HN 0.248 nan 8.210 nan 0.000 0.413 69 G N 0.093 108.889 108.800 -0.007 0.000 2.403 69 G HA2 -0.250 3.713 3.960 0.005 0.000 0.216 69 G HA3 -0.250 3.713 3.960 0.005 0.000 0.216 69 G C 1.577 176.470 174.900 -0.013 0.000 1.154 69 G CA 0.401 45.496 45.100 -0.008 0.000 0.784 69 G HN 0.169 nan 8.290 nan 0.000 0.538 70 M N 0.317 119.908 119.600 -0.015 0.000 2.319 70 M HA 0.308 4.791 4.480 0.005 0.000 0.265 70 M C 2.217 178.492 176.300 -0.041 0.000 1.068 70 M CA 0.658 55.946 55.300 -0.020 0.000 1.118 70 M CB -0.426 32.167 32.600 -0.012 0.000 1.395 70 M HN 0.138 nan 8.290 nan 0.000 0.435 71 L N -0.303 120.888 121.223 -0.053 0.000 2.187 71 L HA -0.205 4.138 4.340 0.005 0.000 0.213 71 L C 1.930 178.738 176.870 -0.103 0.000 1.100 71 L CA 0.886 55.665 54.840 -0.102 0.000 0.765 71 L CB -0.714 41.295 42.059 -0.083 0.000 0.904 71 L HN 0.239 nan 8.230 nan 0.000 0.437 72 E N -0.570 119.597 120.200 -0.056 0.000 2.472 72 E HA -0.104 4.249 4.350 0.005 0.000 0.200 72 E C 1.960 178.538 176.600 -0.037 0.000 1.046 72 E CA 0.592 56.968 56.400 -0.040 0.000 0.871 72 E CB 0.002 29.690 29.700 -0.020 0.000 0.806 72 E HN 0.344 nan 8.360 nan 0.000 0.533 73 S N 0.320 115.994 115.700 -0.043 0.000 2.556 73 S HA 0.029 4.502 4.470 0.005 0.000 0.216 73 S C 0.935 175.517 174.600 -0.029 0.000 0.970 73 S CA -0.139 58.047 58.200 -0.024 0.000 0.912 73 S CB 0.196 63.390 63.200 -0.010 0.000 0.790 73 S HN 0.202 nan 8.310 nan 0.000 0.504 74 V N 2.052 121.913 119.914 -0.088 0.000 2.763 74 V HA 0.178 4.301 4.120 0.005 0.000 0.306 74 V C 1.405 177.491 176.094 -0.014 0.000 1.059 74 V CA 0.450 62.687 62.300 -0.105 0.000 1.138 74 V CB 0.330 31.917 31.823 -0.392 0.000 0.940 74 V HN 0.419 nan 8.190 nan 0.000 0.489 75 T N 1.394 115.973 114.554 0.041 0.000 2.978 75 T HA 0.326 4.679 4.350 0.005 0.000 0.262 75 T C 0.972 175.704 174.700 0.053 0.000 1.063 75 T CA 0.580 62.711 62.100 0.051 0.000 1.140 75 T CB -0.124 68.783 68.868 0.066 0.000 0.886 75 T HN 1.480 nan 8.240 nan 0.000 0.470 76 A N 1.345 124.222 122.820 0.095 0.000 2.280 76 A HA 0.413 4.736 4.320 0.005 0.000 0.268 76 A C 0.305 178.007 177.584 0.197 0.000 1.111 76 A CA -0.631 51.483 52.037 0.128 0.000 0.814 76 A CB 0.035 19.118 19.000 0.138 0.000 1.093 76 A HN 0.527 nan 8.150 nan 0.000 0.498 77 E N -0.489 119.842 120.200 0.218 0.000 2.465 77 E HA 0.082 4.435 4.350 0.005 0.000 0.260 77 E C -1.071 175.723 176.600 0.323 0.000 0.980 77 E CA -0.196 56.325 56.400 0.201 0.000 0.927 77 E CB 0.250 30.030 29.700 0.133 0.000 0.934 77 E HN 0.437 nan 8.360 nan 0.000 0.459 78 L N 5.976 127.311 121.223 0.187 0.000 2.295 78 L HA 0.225 4.568 4.340 0.005 0.000 0.288 78 L C -0.521 176.456 176.870 0.179 0.000 1.079 78 L CA 0.257 55.199 54.840 0.170 0.000 0.830 78 L CB 0.323 42.406 42.059 0.040 0.000 1.200 78 L HN 0.402 nan 8.230 nan 0.000 0.438 79 K N 5.416 125.987 120.400 0.286 0.000 2.132 79 K HA 0.455 4.778 4.320 0.005 0.000 0.241 79 K C -1.777 174.910 176.600 0.145 0.000 1.000 79 K CA -1.600 54.783 56.287 0.161 0.000 0.911 79 K CB 0.713 33.256 32.500 0.072 0.000 1.093 79 K HN 0.260 nan 8.250 nan 0.000 0.460 80 P HA -0.159 nan 4.420 nan 0.000 0.218 80 P C 0.251 177.607 177.300 0.094 0.000 1.148 80 P CA 1.243 64.385 63.100 0.071 0.000 0.822 80 P CB 0.104 31.829 31.700 0.042 0.000 0.784 81 N N -1.919 116.857 118.700 0.126 0.000 2.276 81 N HA 0.044 4.787 4.740 0.005 0.000 0.212 81 N C -0.313 175.333 175.510 0.226 0.000 1.127 81 N CA 0.073 53.211 53.050 0.146 0.000 0.834 81 N CB -0.380 38.181 38.487 0.124 0.000 1.014 81 N HN -0.137 nan 8.380 nan 0.000 0.491 82 S N 1.305 117.172 115.700 0.278 0.000 2.531 82 S HA 0.339 4.812 4.470 0.005 0.000 0.279 82 S C 0.142 174.843 174.600 0.169 0.000 1.305 82 S CA -0.361 58.036 58.200 0.327 0.000 1.058 82 S CB 0.889 64.315 63.200 0.377 0.000 0.899 82 S HN 0.240 nan 8.310 nan 0.000 0.493 83 R N 1.500 122.095 120.500 0.159 0.000 2.799 83 R HA 0.451 4.794 4.340 0.005 0.000 0.270 83 R C -1.275 175.082 176.300 0.094 0.000 1.010 83 R CA -0.794 55.361 56.100 0.090 0.000 0.916 83 R CB 0.921 31.259 30.300 0.064 0.000 1.228 83 R HN 0.519 nan 8.270 nan 0.000 0.469 84 L N 1.850 123.104 121.223 0.052 0.000 2.255 84 L HA 0.190 4.533 4.340 0.005 0.000 0.289 84 L C 1.610 178.505 176.870 0.041 0.000 1.046 84 L CA -0.237 54.631 54.840 0.047 0.000 0.816 84 L CB 1.510 43.585 42.059 0.026 0.000 1.197 84 L HN 0.825 nan 8.230 nan 0.000 0.427 85 S N 0.265 115.991 115.700 0.043 0.000 2.440 85 S HA -0.197 4.276 4.470 0.005 0.000 0.238 85 S C 1.747 176.373 174.600 0.042 0.000 1.010 85 S CA 0.962 59.186 58.200 0.041 0.000 0.972 85 S CB -0.686 62.553 63.200 0.065 0.000 0.774 85 S HN 0.895 nan 8.310 nan 0.000 0.501 86 C N -0.010 119.314 119.300 0.040 0.000 2.491 86 C HA 0.250 4.713 4.460 0.005 0.000 0.277 86 C C 2.177 177.184 174.990 0.028 0.000 1.455 86 C CA -0.197 58.842 59.018 0.034 0.000 1.758 86 C CB -1.110 26.649 27.740 0.032 0.000 1.745 86 C HN 0.429 nan 8.230 nan 0.000 0.558 87 Q N 0.769 120.585 119.800 0.026 0.000 2.356 87 Q HA 0.406 4.749 4.340 0.005 0.000 0.205 87 Q C 0.467 176.480 176.000 0.022 0.000 0.901 87 Q CA 0.357 56.173 55.803 0.022 0.000 0.938 87 Q CB 0.375 29.126 28.738 0.022 0.000 1.081 87 Q HN 0.743 nan 8.270 nan 0.000 0.517 88 I N 2.450 123.033 120.570 0.021 0.000 2.297 88 I HA 0.164 4.337 4.170 0.005 0.000 0.291 88 I C -0.395 175.732 176.117 0.016 0.000 1.033 88 I CA -0.517 60.793 61.300 0.016 0.000 1.253 88 I CB 0.746 38.749 38.000 0.004 0.000 1.396 88 I HN -0.173 nan 8.210 nan 0.000 0.476 89 I N 6.658 127.239 120.570 0.017 0.000 2.331 89 I HA 0.260 4.433 4.170 0.005 0.000 0.292 89 I C 0.308 176.434 176.117 0.016 0.000 0.998 89 I CA -0.819 60.491 61.300 0.017 0.000 1.267 89 I CB 1.168 39.179 38.000 0.018 0.000 1.386 89 I HN 0.560 nan 8.210 nan 0.000 0.476 90 M N 6.449 126.057 119.600 0.014 0.000 2.245 90 M HA 0.252 4.735 4.480 0.005 0.000 0.344 90 M C 0.227 176.536 176.300 0.016 0.000 1.170 90 M CA 0.635 55.941 55.300 0.011 0.000 1.135 90 M CB 0.343 32.949 32.600 0.009 0.000 1.574 90 M HN 0.848 nan 8.290 nan 0.000 0.452 91 T N 1.914 116.480 114.554 0.019 0.000 2.821 91 T HA 0.589 4.942 4.350 0.005 0.000 0.306 91 T C -2.578 172.138 174.700 0.027 0.000 1.313 91 T CA -1.398 60.716 62.100 0.023 0.000 1.012 91 T CB 1.402 70.285 68.868 0.026 0.000 1.298 91 T HN 0.423 nan 8.240 nan 0.000 0.502 92 P HA -0.035 nan 4.420 nan 0.000 0.218 92 P C 0.945 178.272 177.300 0.045 0.000 1.146 92 P CA 1.038 64.155 63.100 0.029 0.000 0.813 92 P CB 0.037 31.751 31.700 0.023 0.000 0.778 93 E N -1.057 119.172 120.200 0.048 0.000 2.338 93 E HA -0.061 4.292 4.350 0.005 0.000 0.197 93 E C 1.391 178.064 176.600 0.121 0.000 1.007 93 E CA 0.702 57.141 56.400 0.065 0.000 0.849 93 E CB -0.706 29.022 29.700 0.048 0.000 0.774 93 E HN 0.302 nan 8.360 nan 0.000 0.506 94 L N 0.545 121.836 121.223 0.113 0.000 2.667 94 L HA 0.114 4.457 4.340 0.005 0.000 0.232 94 L C 0.720 177.639 176.870 0.082 0.000 1.138 94 L CA -0.285 54.647 54.840 0.153 0.000 0.921 94 L CB 0.069 42.165 42.059 0.062 0.000 1.180 94 L HN 0.083 nan 8.230 nan 0.000 0.487 95 D N 1.272 121.721 120.400 0.082 0.000 2.531 95 D HA 0.002 4.645 4.640 0.005 0.000 0.239 95 D C 1.126 177.453 176.300 0.045 0.000 1.144 95 D CA 1.514 55.535 54.000 0.036 0.000 0.869 95 D CB 1.014 41.842 40.800 0.046 0.000 1.160 95 D HN 0.378 nan 8.370 nan 0.000 0.484 96 G N 3.778 112.537 108.800 -0.069 0.000 2.175 96 G HA2 -0.277 3.686 3.960 0.005 0.000 0.244 96 G HA3 -0.277 3.686 3.960 0.005 0.000 0.244 96 G C 0.718 175.359 174.900 -0.432 0.000 0.982 96 G CA 0.086 45.126 45.100 -0.100 0.000 0.641 96 G HN 0.667 nan 8.290 nan 0.000 0.527 97 I N 1.433 121.528 120.570 -0.793 0.000 2.815 97 I HA 0.363 4.536 4.170 0.005 0.000 0.291 97 I C 0.218 175.913 176.117 -0.704 0.000 1.209 97 I CA 0.008 60.496 61.300 -1.354 0.000 1.431 97 I CB 0.680 38.125 38.000 -0.925 0.000 1.351 97 I HN -0.013 nan 8.210 nan 0.000 0.585 98 V N 7.744 127.304 119.914 -0.590 0.000 2.540 98 V HA 0.479 4.602 4.120 0.005 0.000 0.302 98 V C -0.403 175.540 176.094 -0.252 0.000 1.035 98 V CA -0.556 61.548 62.300 -0.327 0.000 0.873 98 V CB 1.641 33.358 31.823 -0.178 0.000 0.992 98 V HN 0.606 nan 8.190 nan 0.000 0.428 99 V N 0.301 120.058 119.914 -0.262 0.000 2.709 99 V HA 0.755 4.878 4.120 0.005 0.000 0.308 99 V C -1.136 174.909 176.094 -0.081 0.000 1.062 99 V CA -0.735 61.462 62.300 -0.171 0.000 0.901 99 V CB 2.135 33.811 31.823 -0.244 0.000 1.003 99 V HN 0.715 nan 8.190 nan 0.000 0.425 100 D N 2.840 123.251 120.400 0.018 0.000 2.198 100 D HA 0.564 5.207 4.640 0.005 0.000 0.245 100 D C -0.151 176.176 176.300 0.044 0.000 1.079 100 D CA -0.070 53.979 54.000 0.082 0.000 0.854 100 D CB 1.971 42.874 40.800 0.172 0.000 1.148 100 D HN 0.593 nan 8.370 nan 0.000 0.456 101 V N 5.058 124.994 119.914 0.037 0.000 2.461 101 V HA 0.264 4.387 4.120 0.005 0.000 0.275 101 V C -1.730 174.332 176.094 -0.052 0.000 1.047 101 V CA -1.382 60.891 62.300 -0.044 0.000 0.955 101 V CB 0.847 32.675 31.823 0.008 0.000 0.988 101 V HN 0.500 nan 8.190 nan 0.000 0.471 102 P HA 0.086 nan 4.420 nan 0.000 0.270 102 P C -0.054 177.139 177.300 -0.179 0.000 1.223 102 P CA -0.206 62.795 63.100 -0.164 0.000 0.785 102 P CB 0.820 32.278 31.700 -0.403 0.000 0.923 103 D N 0.912 121.129 120.400 -0.305 0.000 2.221 103 D HA -0.145 4.498 4.640 0.005 0.000 0.204 103 D C 1.037 177.119 176.300 -0.362 0.000 0.982 103 D CA 1.567 55.243 54.000 -0.541 0.000 0.857 103 D CB -0.131 40.107 40.800 -0.938 0.000 0.934 103 D HN 0.580 nan 8.370 nan 0.000 0.475 104 R N -1.583 118.718 120.500 -0.332 0.000 2.710 104 R HA 0.401 4.744 4.340 0.005 0.000 0.270 104 R C -0.530 175.542 176.300 -0.381 0.000 1.021 104 R CA -0.755 55.077 56.100 -0.447 0.000 0.889 104 R CB 0.939 30.997 30.300 -0.404 0.000 1.243 104 R HN -0.334 nan 8.270 nan 0.000 0.464 105 Q N 0.027 119.481 119.800 -0.577 0.000 2.189 105 Q HA 0.189 4.532 4.340 0.005 0.000 0.223 105 Q C -0.915 175.135 176.000 0.083 0.000 0.828 105 Q CA 0.323 56.013 55.803 -0.189 0.000 0.967 105 Q CB 0.817 29.514 28.738 -0.067 0.000 1.139 105 Q HN 0.690 nan 8.270 nan 0.000 0.497 106 W N 0.000 121.308 121.300 0.013 0.000 2.388 106 W HA 0.000 4.661 4.660 0.002 0.000 0.303 106 W CA 0.000 57.351 57.345 0.009 0.000 1.226 106 W CB 0.000 29.464 29.460 0.006 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535