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 2j73_1_B DATA FIRST_RESID 6 DATA SEQUENCE TETTIVVHYH RYDGKYDGWN LWIWPVEPVS QEGKAYQFTG EDDFGKVAVV DATA SEQUENCE KLPMDLTKVG IIVRLNEWQA KDVAKDRFIE IKDGKAEVWI LQGVEEIFYE DATA SEQUENCE KP 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.695 174.700 -0.009 0.000 1.109 6 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 6 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 7 E N 0.422 120.614 120.200 -0.013 0.000 2.381 7 E HA 0.615 4.965 4.350 0.001 0.000 0.286 7 E C -1.615 174.969 176.600 -0.027 0.000 0.960 7 E CA -0.291 56.098 56.400 -0.019 0.000 0.793 7 E CB 1.890 31.580 29.700 -0.017 0.000 1.225 7 E HN 0.229 nan 8.360 nan 0.000 0.420 8 T N 3.206 117.737 114.554 -0.040 0.000 2.841 8 T HA 0.602 4.952 4.350 0.001 0.000 0.285 8 T C -1.067 173.589 174.700 -0.074 0.000 0.991 8 T CA -0.652 61.416 62.100 -0.054 0.000 0.966 8 T CB 1.589 70.420 68.868 -0.062 0.000 0.962 8 T HN 0.401 nan 8.240 nan 0.000 0.438 9 T N 3.949 118.460 114.554 -0.072 0.000 2.792 9 T HA 0.620 4.970 4.350 0.001 0.000 0.280 9 T C -0.268 174.368 174.700 -0.108 0.000 0.990 9 T CA -0.482 61.563 62.100 -0.091 0.000 0.960 9 T CB 0.482 69.311 68.868 -0.066 0.000 0.939 9 T HN 0.426 nan 8.240 nan 0.000 0.439 10 I N 2.923 123.398 120.570 -0.158 0.000 2.418 10 I HA 0.440 4.611 4.170 0.001 0.000 0.287 10 I C -0.483 175.510 176.117 -0.207 0.000 1.008 10 I CA -1.126 60.068 61.300 -0.176 0.000 1.104 10 I CB 1.947 39.818 38.000 -0.215 0.000 1.264 10 I HN 0.254 nan 8.210 nan 0.000 0.438 11 V N 7.207 126.992 119.914 -0.216 0.000 2.370 11 V HA 0.350 4.470 4.120 0.001 0.000 0.279 11 V C -0.017 175.835 176.094 -0.403 0.000 1.029 11 V CA -0.604 61.514 62.300 -0.302 0.000 0.870 11 V CB 1.692 33.339 31.823 -0.293 0.000 0.984 11 V HN 0.408 nan 8.190 nan 0.000 0.451 12 V N 5.320 125.005 119.914 -0.382 0.000 2.384 12 V HA 0.447 4.567 4.120 0.001 0.000 0.287 12 V C -0.245 175.659 176.094 -0.317 0.000 1.020 12 V CA -0.699 61.427 62.300 -0.291 0.000 0.850 12 V CB 1.288 33.039 31.823 -0.120 0.000 0.987 12 V HN 0.794 nan 8.190 nan 0.000 0.436 13 H N 4.142 123.061 119.070 -0.253 0.000 2.458 13 H HA 0.460 5.017 4.556 0.001 0.000 0.330 13 H C -1.458 174.077 175.328 0.345 0.000 1.111 13 H CA -0.303 55.694 56.048 -0.086 0.000 1.245 13 H CB 2.176 31.547 29.762 -0.652 0.000 1.456 13 H HN 0.650 nan 8.280 nan 0.000 0.488 14 Y N 2.274 122.779 120.300 0.341 0.000 2.361 14 Y HA 0.211 4.762 4.550 0.000 0.000 0.328 14 Y C -1.350 174.598 175.900 0.079 0.000 1.044 14 Y CA -0.908 57.332 58.100 0.233 0.000 1.085 14 Y CB 1.024 39.502 38.460 0.030 0.000 1.194 14 Y HN 0.684 nan 8.280 nan 0.000 0.438 15 H N 5.359 124.122 119.070 -0.511 0.000 2.505 15 H HA 0.657 5.213 4.556 0.000 0.000 0.338 15 H C -1.036 173.688 175.328 -1.007 0.000 1.057 15 H CA -0.626 54.932 56.048 -0.816 0.000 1.202 15 H CB 0.901 29.917 29.762 -1.244 0.000 1.466 15 H HN 0.740 nan 8.280 nan 0.000 0.499 16 R N 4.460 124.088 120.500 -1.452 0.000 2.514 16 R HA 0.142 4.482 4.340 0.001 0.000 0.301 16 R C 0.219 175.698 176.300 -1.368 0.000 0.962 16 R CA -0.637 54.581 56.100 -1.470 0.000 0.882 16 R CB 1.127 30.571 30.300 -1.427 0.000 1.143 16 R HN 0.763 nan 8.270 nan 0.000 0.452 17 Y N 0.647 120.631 120.300 -0.527 0.000 2.256 17 Y HA -0.255 4.296 4.550 0.001 0.000 0.288 17 Y C 1.891 177.620 175.900 -0.285 0.000 1.155 17 Y CA 1.167 59.097 58.100 -0.282 0.000 1.203 17 Y CB -0.025 38.355 38.460 -0.133 0.000 0.980 17 Y HN 0.651 nan 8.280 nan 0.000 0.530 18 D N -1.070 119.177 120.400 -0.254 0.000 2.355 18 D HA 0.040 4.680 4.640 0.001 0.000 0.218 18 D C 1.862 177.990 176.300 -0.287 0.000 1.004 18 D CA 0.818 54.693 54.000 -0.207 0.000 0.880 18 D CB -0.509 40.202 40.800 -0.148 0.000 0.911 18 D HN 0.320 nan 8.370 nan 0.000 0.528 19 G N 0.273 108.776 108.800 -0.495 0.000 2.166 19 G HA2 -0.362 3.598 3.960 0.001 0.000 0.260 19 G HA3 -0.362 3.598 3.960 0.001 0.000 0.260 19 G C 0.051 174.694 174.900 -0.428 0.000 0.986 19 G CA 0.457 45.293 45.100 -0.440 0.000 0.683 19 G HN 0.484 nan 8.290 nan 0.000 0.527 20 K N -0.206 119.880 120.400 -0.525 0.000 2.414 20 K HA 0.524 4.844 4.320 0.001 0.000 0.251 20 K C 0.046 176.527 176.600 -0.199 0.000 1.037 20 K CA -0.710 55.447 56.287 -0.217 0.000 0.980 20 K CB 0.599 33.049 32.500 -0.084 0.000 1.280 20 K HN 0.269 nan 8.250 nan 0.000 0.451 21 Y N -0.044 120.308 120.300 0.086 0.000 2.449 21 Y HA 0.064 4.614 4.550 0.001 0.000 0.254 21 Y C 0.135 176.253 175.900 0.363 0.000 1.140 21 Y CA -0.583 57.645 58.100 0.214 0.000 1.272 21 Y CB 0.444 38.913 38.460 0.016 0.000 1.114 21 Y HN 0.460 nan 8.280 nan 0.000 0.525 22 D N 0.371 120.977 120.400 0.343 0.000 2.493 22 D HA 0.235 4.876 4.640 0.001 0.000 0.240 22 D C 1.444 177.827 176.300 0.139 0.000 1.142 22 D CA 1.733 55.863 54.000 0.217 0.000 0.872 22 D CB 0.836 41.707 40.800 0.117 0.000 1.173 22 D HN 0.488 nan 8.370 nan 0.000 0.467 23 G N 1.707 110.564 108.800 0.094 0.000 2.253 23 G HA2 -0.288 3.672 3.960 0.001 0.000 0.251 23 G HA3 -0.288 3.672 3.960 0.001 0.000 0.251 23 G C 0.044 174.886 174.900 -0.097 0.000 0.998 23 G CA -0.193 44.870 45.100 -0.062 0.000 0.621 23 G HN 0.476 nan 8.290 nan 0.000 0.524 24 W N 3.029 124.447 121.300 0.197 0.000 2.216 24 W HA 0.541 5.202 4.660 0.001 0.000 0.326 24 W C 0.862 177.527 176.519 0.244 0.000 1.319 24 W CA 0.471 57.967 57.345 0.251 0.000 1.213 24 W CB 0.499 30.223 29.460 0.439 0.000 1.171 24 W HN 0.520 nan 8.180 nan 0.000 0.557 25 N N 1.789 120.634 118.700 0.242 0.000 3.039 25 N HA 0.557 5.297 4.740 0.001 0.000 0.257 25 N C -2.052 173.379 175.510 -0.131 0.000 1.497 25 N CA -0.914 52.074 53.050 -0.104 0.000 0.861 25 N CB 1.301 39.720 38.487 -0.115 0.000 1.479 25 N HN 0.364 nan 8.380 nan 0.000 0.547 26 L N 0.254 121.366 121.223 -0.186 0.000 2.356 26 L HA 0.435 4.776 4.340 0.001 0.000 0.277 26 L C -0.780 176.176 176.870 0.143 0.000 0.996 26 L CA -0.744 54.066 54.840 -0.051 0.000 0.822 26 L CB 2.297 44.258 42.059 -0.164 0.000 1.256 26 L HN 0.498 nan 8.230 nan 0.000 0.413 27 W N 6.515 127.846 121.300 0.053 0.000 2.308 27 W HA 0.558 5.218 4.660 0.000 0.000 0.311 27 W C -1.426 175.322 176.519 0.382 0.000 1.088 27 W CA -0.440 57.030 57.345 0.209 0.000 1.309 27 W CB 1.077 30.699 29.460 0.269 0.000 1.229 27 W HN 0.396 nan 8.180 nan 0.000 0.427 28 I N 7.400 127.986 120.570 0.027 0.000 2.509 28 I HA 0.418 4.588 4.170 0.001 0.000 0.293 28 I C -0.977 175.189 176.117 0.082 0.000 1.020 28 I CA -0.669 60.652 61.300 0.034 0.000 1.088 28 I CB 1.528 39.427 38.000 -0.168 0.000 1.267 28 I HN 0.404 nan 8.210 nan 0.000 0.430 29 W N 6.577 127.824 121.300 -0.089 0.000 3.022 29 W HA 0.708 5.368 4.660 0.000 0.000 0.335 29 W C -3.200 173.333 176.519 0.025 0.000 1.133 29 W CA -2.472 54.850 57.345 -0.038 0.000 1.219 29 W CB 0.309 29.793 29.460 0.041 0.000 1.409 29 W HN 0.054 nan 8.180 nan 0.000 0.507 30 P HA 0.079 nan 4.420 nan 0.000 0.271 30 P C 0.190 177.558 177.300 0.112 0.000 1.216 30 P CA -0.109 63.018 63.100 0.046 0.000 0.776 30 P CB 1.944 33.687 31.700 0.071 0.000 0.881 31 V N 0.641 120.575 119.914 0.033 0.000 3.159 31 V HA 0.174 4.295 4.120 0.001 0.000 0.234 31 V C 0.396 176.513 176.094 0.039 0.000 1.313 31 V CA 0.928 63.277 62.300 0.082 0.000 1.271 31 V CB 0.207 32.053 31.823 0.038 0.000 1.053 31 V HN 0.442 nan 8.190 nan 0.000 0.476 32 E N 0.981 121.181 120.200 0.001 0.000 2.317 32 E HA 0.363 4.713 4.350 0.001 0.000 0.270 32 E C -2.347 174.250 176.600 -0.004 0.000 0.885 32 E CA -1.787 54.612 56.400 -0.003 0.000 0.760 32 E CB 2.236 31.921 29.700 -0.024 0.000 1.227 32 E HN 0.024 nan 8.360 nan 0.000 0.434 33 P HA 0.018 nan 4.420 nan 0.000 0.249 33 P C 0.389 177.701 177.300 0.019 0.000 1.229 33 P CA 0.346 63.449 63.100 0.006 0.000 0.788 33 P CB 0.373 32.074 31.700 0.002 0.000 1.072 34 V N -3.972 115.960 119.914 0.031 0.000 2.962 34 V HA 0.751 4.871 4.120 0.001 0.000 0.313 34 V C -0.537 175.606 176.094 0.081 0.000 1.099 34 V CA -1.223 61.106 62.300 0.049 0.000 0.971 34 V CB 1.795 33.645 31.823 0.045 0.000 1.028 34 V HN -0.085 nan 8.190 nan 0.000 0.430 35 S N 2.237 118.001 115.700 0.106 0.000 2.454 35 S HA 0.693 5.164 4.470 0.001 0.000 0.306 35 S C -0.683 174.012 174.600 0.158 0.000 1.100 35 S CA -0.518 57.788 58.200 0.176 0.000 1.087 35 S CB 0.936 64.247 63.200 0.185 0.000 1.019 35 S HN 0.907 nan 8.310 nan 0.000 0.480 36 Q N 1.948 121.869 119.800 0.201 0.000 2.456 36 Q HA 0.335 4.675 4.340 0.001 0.000 0.283 36 Q C -1.228 174.881 176.000 0.182 0.000 1.084 36 Q CA -1.018 54.876 55.803 0.151 0.000 0.801 36 Q CB 1.645 30.452 28.738 0.115 0.000 1.434 36 Q HN 0.770 nan 8.270 nan 0.000 0.419 37 E N 0.583 120.857 120.200 0.122 0.000 2.481 37 E HA 0.118 4.469 4.350 0.001 0.000 0.263 37 E C -0.099 176.582 176.600 0.136 0.000 0.992 37 E CA 0.716 57.196 56.400 0.134 0.000 0.938 37 E CB 0.464 30.241 29.700 0.129 0.000 0.933 37 E HN 0.685 nan 8.360 nan 0.000 0.453 38 G N 3.116 111.992 108.800 0.127 0.000 2.525 38 G HA2 0.486 4.446 3.960 0.001 0.000 0.287 38 G HA3 0.486 4.446 3.960 0.001 0.000 0.287 38 G C -0.808 173.663 174.900 -0.715 0.000 1.350 38 G CA -0.530 44.420 45.100 -0.250 0.000 1.039 38 G HN 0.501 nan 8.290 nan 0.000 0.513 39 K N -1.313 118.433 120.400 -1.090 0.000 2.512 39 K HA 0.587 4.907 4.320 0.001 0.000 0.263 39 K C -0.746 175.224 176.600 -1.051 0.000 0.966 39 K CA -0.754 54.942 56.287 -0.984 0.000 0.851 39 K CB 2.529 34.643 32.500 -0.644 0.000 1.395 39 K HN 0.631 nan 8.250 nan 0.000 0.440 40 A N 1.586 124.039 122.820 -0.612 0.000 2.363 40 A HA 0.550 4.870 4.320 0.001 0.000 0.270 40 A C -1.347 175.856 177.584 -0.634 0.000 1.121 40 A CA 0.003 51.857 52.037 -0.306 0.000 0.800 40 A CB -0.043 18.933 19.000 -0.040 0.000 1.052 40 A HN 0.575 nan 8.150 nan 0.000 0.493 41 Y N 1.029 121.219 120.300 -0.182 0.000 2.391 41 Y HA 0.401 4.951 4.550 0.001 0.000 0.341 41 Y C 0.223 175.952 175.900 -0.285 0.000 0.965 41 Y CA -0.749 57.224 58.100 -0.212 0.000 1.067 41 Y CB 1.882 40.204 38.460 -0.229 0.000 1.199 41 Y HN 0.584 nan 8.280 nan 0.000 0.450 42 Q N 2.030 121.766 119.800 -0.107 0.000 2.214 42 Q HA 0.354 4.694 4.340 0.001 0.000 0.251 42 Q C -1.005 174.883 176.000 -0.187 0.000 0.936 42 Q CA -0.864 54.841 55.803 -0.164 0.000 0.894 42 Q CB 1.393 30.101 28.738 -0.050 0.000 1.252 42 Q HN 0.556 nan 8.270 nan 0.000 0.448 43 F N 1.100 121.073 119.950 0.039 0.000 2.543 43 F HA 0.007 4.534 4.527 0.001 0.000 0.375 43 F C 1.750 177.549 175.800 -0.000 0.000 1.075 43 F CA 0.290 58.297 58.000 0.012 0.000 1.225 43 F CB 0.382 39.397 39.000 0.024 0.000 1.099 43 F HN 0.517 nan 8.300 nan 0.000 0.561 44 T N -0.827 113.823 114.554 0.159 0.000 3.037 44 T HA 0.514 4.864 4.350 0.001 0.000 0.251 44 T C 0.757 175.494 174.700 0.060 0.000 1.079 44 T CA 0.340 62.486 62.100 0.076 0.000 1.067 44 T CB 0.028 68.915 68.868 0.032 0.000 0.948 44 T HN 0.740 nan 8.240 nan 0.000 0.496 45 G N 0.641 109.480 108.800 0.065 0.000 2.619 45 G HA2 0.593 4.554 3.960 0.001 0.000 0.305 45 G HA3 0.593 4.554 3.960 0.001 0.000 0.305 45 G C -2.207 172.689 174.900 -0.007 0.000 1.330 45 G CA -0.857 44.259 45.100 0.026 0.000 0.789 45 G HN 0.461 nan 8.290 nan 0.000 0.487 46 E N -0.515 119.680 120.200 -0.009 0.000 2.390 46 E HA 0.587 4.937 4.350 0.001 0.000 0.280 46 E C -1.854 174.764 176.600 0.029 0.000 0.992 46 E CA -0.829 55.552 56.400 -0.032 0.000 0.790 46 E CB 2.695 32.347 29.700 -0.079 0.000 1.248 46 E HN 0.595 nan 8.360 nan 0.000 0.447 47 D N 0.302 120.741 120.400 0.065 0.000 2.895 47 D HA 0.115 4.755 4.640 0.001 0.000 0.320 47 D C 0.420 176.790 176.300 0.117 0.000 1.249 47 D CA -0.192 53.873 54.000 0.109 0.000 0.997 47 D CB -0.178 40.725 40.800 0.173 0.000 1.430 47 D HN 0.420 nan 8.370 nan 0.000 0.558 48 D N -0.813 119.669 120.400 0.136 0.000 2.310 48 D HA -0.127 4.513 4.640 0.001 0.000 0.212 48 D C 1.257 177.668 176.300 0.185 0.000 0.965 48 D CA 0.580 54.655 54.000 0.125 0.000 0.879 48 D CB -0.419 40.436 40.800 0.092 0.000 0.921 48 D HN 0.295 nan 8.370 nan 0.000 0.510 49 F N 0.531 120.534 119.950 0.089 0.000 2.619 49 F HA 0.357 4.885 4.527 0.000 0.000 0.293 49 F C 1.349 177.275 175.800 0.210 0.000 1.119 49 F CA 1.058 59.136 58.000 0.130 0.000 1.445 49 F CB 0.759 39.865 39.000 0.178 0.000 1.119 49 F HN 0.204 nan 8.300 nan 0.000 0.573 50 G N 0.257 109.133 108.800 0.127 0.000 2.295 50 G HA2 0.045 4.005 3.960 0.001 0.000 0.155 50 G HA3 0.045 4.005 3.960 0.001 0.000 0.155 50 G C -1.234 173.465 174.900 -0.335 0.000 1.307 50 G CA -0.877 44.098 45.100 -0.208 0.000 1.140 50 G HN -0.042 nan 8.290 nan 0.000 0.470 51 K N -0.002 120.004 120.400 -0.657 0.000 2.098 51 K HA 0.739 5.059 4.320 0.001 0.000 0.257 51 K C -0.280 176.171 176.600 -0.247 0.000 0.999 51 K CA -0.413 55.505 56.287 -0.615 0.000 0.924 51 K CB 1.644 33.401 32.500 -1.239 0.000 1.028 51 K HN 0.604 nan 8.250 nan 0.000 0.466 52 V N 0.557 120.428 119.914 -0.071 0.000 2.638 52 V HA 0.606 4.727 4.120 0.001 0.000 0.306 52 V C -0.714 175.498 176.094 0.196 0.000 1.052 52 V CA -1.171 61.124 62.300 -0.009 0.000 0.885 52 V CB 1.809 33.575 31.823 -0.094 0.000 0.999 52 V HN 0.826 nan 8.190 nan 0.000 0.424 53 A N 3.834 126.733 122.820 0.131 0.000 2.343 53 A HA 0.841 5.161 4.320 0.001 0.000 0.316 53 A C -0.879 176.635 177.584 -0.118 0.000 1.104 53 A CA -0.570 51.477 52.037 0.016 0.000 0.768 53 A CB 1.689 20.611 19.000 -0.130 0.000 1.213 53 A HN 0.707 nan 8.150 nan 0.000 0.456 54 V N 3.635 123.490 119.914 -0.098 0.000 2.318 54 V HA 0.297 4.417 4.120 0.001 0.000 0.271 54 V C -0.230 175.787 176.094 -0.128 0.000 1.030 54 V CA -0.356 61.873 62.300 -0.119 0.000 0.844 54 V CB 0.998 32.774 31.823 -0.079 0.000 1.015 54 V HN 0.600 nan 8.190 nan 0.000 0.460 55 V N 6.277 126.064 119.914 -0.212 0.000 2.370 55 V HA 0.431 4.551 4.120 0.001 0.000 0.279 55 V C 0.140 176.082 176.094 -0.254 0.000 1.029 55 V CA -0.754 61.342 62.300 -0.340 0.000 0.870 55 V CB 1.385 32.853 31.823 -0.592 0.000 0.984 55 V HN 0.767 nan 8.190 nan 0.000 0.451 56 K N 5.956 126.262 120.400 -0.157 0.000 2.323 56 K HA 0.679 4.999 4.320 0.001 0.000 0.259 56 K C -1.371 175.193 176.600 -0.061 0.000 0.947 56 K CA -0.646 55.585 56.287 -0.094 0.000 0.819 56 K CB 2.285 34.761 32.500 -0.041 0.000 1.109 56 K HN 0.464 nan 8.250 nan 0.000 0.429 57 L N 4.484 125.665 121.223 -0.070 0.000 2.349 57 L HA 0.347 4.687 4.340 0.001 0.000 0.278 57 L C -2.069 174.789 176.870 -0.019 0.000 0.996 57 L CA -1.994 52.828 54.840 -0.030 0.000 0.825 57 L CB 1.987 44.012 42.059 -0.057 0.000 1.243 57 L HN 0.391 nan 8.230 nan 0.000 0.412 58 P HA 0.195 nan 4.420 nan 0.000 0.225 58 P C -0.749 176.549 177.300 -0.002 0.000 1.768 58 P CA 0.102 63.200 63.100 -0.003 0.000 0.943 58 P CB 0.117 31.819 31.700 0.002 0.000 1.936 59 M N -0.226 119.370 119.600 -0.007 0.000 2.531 59 M HA 0.321 4.801 4.480 0.001 0.000 0.286 59 M C -0.600 175.693 176.300 -0.011 0.000 1.232 59 M CA -0.814 54.483 55.300 -0.005 0.000 0.877 59 M CB 2.230 34.830 32.600 0.001 0.000 1.726 59 M HN -0.248 nan 8.290 nan 0.000 0.463 60 D N 2.340 122.736 120.400 -0.008 0.000 2.317 60 D HA 0.581 5.221 4.640 0.001 0.000 0.252 60 D C -1.576 174.717 176.300 -0.011 0.000 1.174 60 D CA 0.319 54.312 54.000 -0.011 0.000 0.866 60 D CB 0.560 41.355 40.800 -0.007 0.000 1.127 60 D HN 0.435 nan 8.370 nan 0.000 0.467 61 L N 2.354 123.566 121.223 -0.018 0.000 2.409 61 L HA 0.392 4.732 4.340 0.001 0.000 0.262 61 L C 1.215 178.072 176.870 -0.021 0.000 0.992 61 L CA -0.668 54.160 54.840 -0.020 0.000 0.817 61 L CB 2.360 44.400 42.059 -0.031 0.000 1.350 61 L HN 0.449 nan 8.230 nan 0.000 0.411 62 T N -2.694 111.847 114.554 -0.021 0.000 3.001 62 T HA 0.203 4.553 4.350 0.001 0.000 0.251 62 T C 0.252 174.939 174.700 -0.023 0.000 1.040 62 T CA -0.053 62.034 62.100 -0.021 0.000 0.985 62 T CB 0.375 69.229 68.868 -0.023 0.000 1.011 62 T HN 0.457 nan 8.240 nan 0.000 0.509 63 K N 1.093 121.475 120.400 -0.030 0.000 2.557 63 K HA 0.548 4.868 4.320 0.001 0.000 0.257 63 K C -1.668 174.899 176.600 -0.055 0.000 0.933 63 K CA -0.809 55.460 56.287 -0.030 0.000 0.820 63 K CB 2.651 35.122 32.500 -0.047 0.000 1.330 63 K HN 0.112 nan 8.250 nan 0.000 0.432 64 V N -0.427 119.438 119.914 -0.081 0.000 3.040 64 V HA 0.901 5.022 4.120 0.001 0.000 0.312 64 V C -0.086 175.811 176.094 -0.328 0.000 1.115 64 V CA -0.622 61.545 62.300 -0.221 0.000 0.998 64 V CB 1.672 33.349 31.823 -0.245 0.000 1.042 64 V HN 0.788 nan 8.190 nan 0.000 0.433 65 G N 0.959 109.186 108.800 -0.955 0.000 2.437 65 G HA2 0.741 4.701 3.960 0.001 0.000 0.319 65 G HA3 0.741 4.701 3.960 0.001 0.000 0.319 65 G C -1.154 172.975 174.900 -1.284 0.000 1.158 65 G CA -0.694 43.402 45.100 -1.673 0.000 0.899 65 G HN 1.191 nan 8.290 nan 0.000 0.502 66 I N 0.332 120.423 120.570 -0.798 0.000 2.692 66 I HA 0.567 4.738 4.170 0.001 0.000 0.293 66 I C -1.416 174.773 176.117 0.121 0.000 1.200 66 I CA -1.049 60.147 61.300 -0.173 0.000 1.036 66 I CB 2.001 39.899 38.000 -0.170 0.000 1.258 66 I HN 0.354 nan 8.210 nan 0.000 0.421 67 I N 7.125 127.925 120.570 0.382 0.000 2.582 67 I HA 0.386 4.556 4.170 0.001 0.000 0.292 67 I C -0.775 175.507 176.117 0.274 0.000 1.066 67 I CA -0.940 60.581 61.300 0.368 0.000 1.053 67 I CB 2.149 40.482 38.000 0.555 0.000 1.241 67 I HN 0.124 nan 8.210 nan 0.000 0.421 68 V N 6.433 126.459 119.914 0.186 0.000 2.406 68 V HA 0.489 4.609 4.120 0.001 0.000 0.272 68 V C 0.120 176.417 176.094 0.338 0.000 1.043 68 V CA -0.387 61.995 62.300 0.136 0.000 0.915 68 V CB 0.837 32.608 31.823 -0.086 0.000 0.988 68 V HN 0.821 nan 8.190 nan 0.000 0.466 69 R N 4.221 124.904 120.500 0.305 0.000 2.837 69 R HA 0.815 5.155 4.340 0.001 0.000 0.271 69 R C -1.604 174.635 176.300 -0.102 0.000 0.993 69 R CA -1.058 55.134 56.100 0.154 0.000 0.931 69 R CB 1.871 32.028 30.300 -0.239 0.000 1.206 69 R HN 0.473 nan 8.270 nan 0.000 0.474 70 L N 3.212 124.109 121.223 -0.544 0.000 2.265 70 L HA 0.378 4.719 4.340 0.001 0.000 0.289 70 L C -0.367 176.208 176.870 -0.491 0.000 1.033 70 L CA 0.254 54.546 54.840 -0.914 0.000 0.814 70 L CB 0.532 41.811 42.059 -1.300 0.000 1.203 70 L HN 0.921 nan 8.230 nan 0.000 0.423 71 N N 2.867 121.332 118.700 -0.393 0.000 1.202 71 N HA -0.268 4.472 4.740 0.001 0.000 0.108 71 N C -0.360 174.947 175.510 -0.340 0.000 0.816 71 N CA 1.314 54.194 53.050 -0.284 0.000 0.848 71 N CB -0.384 37.968 38.487 -0.224 0.000 0.972 71 N HN 0.662 nan 8.380 nan 0.000 0.645 72 E N 1.436 121.475 120.200 -0.269 0.000 2.028 72 E HA 0.111 4.462 4.350 0.001 0.000 0.275 72 E C -0.212 176.283 176.600 -0.175 0.000 1.171 72 E CA -0.104 56.102 56.400 -0.323 0.000 1.186 72 E CB -1.059 28.548 29.700 -0.155 0.000 1.256 72 E HN 0.522 nan 8.360 nan 0.000 0.474 73 W N 0.476 121.682 121.300 -0.156 0.000 4.435 73 W HA -0.310 4.351 4.660 0.000 0.000 0.351 73 W C 1.230 177.672 176.519 -0.129 0.000 1.319 73 W CA 0.052 57.305 57.345 -0.154 0.000 0.791 73 W CB -2.157 27.190 29.460 -0.188 0.000 2.419 73 W HN 0.481 nan 8.180 nan 0.000 1.406 74 Q N -0.122 119.672 119.800 -0.010 0.000 2.170 74 Q HA 0.121 4.461 4.340 0.001 0.000 0.203 74 Q C 1.215 177.211 176.000 -0.007 0.000 0.976 74 Q CA 1.437 57.218 55.803 -0.037 0.000 0.858 74 Q CB 0.018 28.685 28.738 -0.119 0.000 0.907 74 Q HN 0.380 nan 8.270 nan 0.000 0.433 75 A N 0.090 122.908 122.820 -0.003 0.000 2.601 75 A HA 0.579 4.899 4.320 0.001 0.000 0.291 75 A C -1.586 176.124 177.584 0.209 0.000 1.075 75 A CA -0.822 51.273 52.037 0.098 0.000 0.671 75 A CB 1.440 20.500 19.000 0.100 0.000 1.277 75 A HN -0.017 nan 8.150 nan 0.000 0.417 76 K N 0.908 121.483 120.400 0.292 0.000 2.345 76 K HA 0.432 4.752 4.320 0.001 0.000 0.255 76 K C -1.636 175.187 176.600 0.372 0.000 0.934 76 K CA -0.696 55.810 56.287 0.365 0.000 0.801 76 K CB 2.139 34.812 32.500 0.289 0.000 1.137 76 K HN 0.641 nan 8.250 nan 0.000 0.424 77 D N 2.958 123.601 120.400 0.405 0.000 2.441 77 D HA 0.157 4.797 4.640 0.001 0.000 0.221 77 D C -0.637 175.764 176.300 0.169 0.000 1.156 77 D CA -0.233 53.897 54.000 0.217 0.000 0.896 77 D CB 0.179 40.979 40.800 -0.001 0.000 1.028 77 D HN 0.310 nan 8.370 nan 0.000 0.509 78 V N 2.705 122.712 119.914 0.155 0.000 3.365 78 V HA -0.135 3.986 4.120 0.001 0.000 0.467 78 V C 0.565 176.741 176.094 0.137 0.000 0.682 78 V CA 0.295 62.674 62.300 0.131 0.000 1.992 78 V CB -1.779 30.114 31.823 0.115 0.000 2.445 78 V HN 0.738 nan 8.190 nan 0.000 0.497 79 A N 5.073 127.964 122.820 0.118 0.000 2.988 79 A HA 0.557 4.878 4.320 0.001 0.000 0.288 79 A C 0.537 178.166 177.584 0.076 0.000 1.385 79 A CA 0.479 52.579 52.037 0.105 0.000 1.001 79 A CB -0.050 19.003 19.000 0.088 0.000 1.071 79 A HN 0.989 nan 8.150 nan 0.000 0.608 80 K N -0.724 119.726 120.400 0.084 0.000 2.443 80 K HA 0.529 4.849 4.320 0.001 0.000 0.251 80 K C -1.747 174.901 176.600 0.080 0.000 0.972 80 K CA -0.954 55.377 56.287 0.074 0.000 0.833 80 K CB 1.163 33.709 32.500 0.075 0.000 1.317 80 K HN -0.074 nan 8.250 nan 0.000 0.441 81 D N 1.637 122.089 120.400 0.086 0.000 2.488 81 D HA 0.118 4.758 4.640 0.001 0.000 0.238 81 D C -0.261 175.907 176.300 -0.219 0.000 1.138 81 D CA 0.433 54.462 54.000 0.049 0.000 0.873 81 D CB 0.586 41.488 40.800 0.169 0.000 1.183 81 D HN 0.347 nan 8.370 nan 0.000 0.458 82 R N 1.006 121.238 120.500 -0.447 0.000 2.888 82 R HA 0.689 5.029 4.340 0.001 0.000 0.264 82 R C -0.818 174.885 176.300 -0.996 0.000 1.045 82 R CA -0.852 54.937 56.100 -0.519 0.000 0.962 82 R CB 1.388 31.594 30.300 -0.156 0.000 1.210 82 R HN 0.267 nan 8.270 nan 0.000 0.479 83 F N 0.245 120.165 119.950 -0.049 0.000 2.599 83 F HA 0.566 5.093 4.527 0.000 0.000 0.311 83 F C -0.321 175.448 175.800 -0.052 0.000 1.076 83 F CA -0.795 57.140 58.000 -0.109 0.000 0.937 83 F CB 1.563 40.518 39.000 -0.074 0.000 1.282 83 F HN 0.106 nan 8.300 nan 0.000 0.460 84 I N 1.359 121.991 120.570 0.104 0.000 2.436 84 I HA 0.293 4.463 4.170 0.001 0.000 0.289 84 I C -0.593 175.610 176.117 0.143 0.000 1.010 84 I CA -0.681 60.693 61.300 0.123 0.000 1.098 84 I CB 1.880 39.871 38.000 -0.015 0.000 1.266 84 I HN 0.560 nan 8.210 nan 0.000 0.434 85 E N 5.858 126.193 120.200 0.225 0.000 2.313 85 E HA 0.354 4.704 4.350 0.001 0.000 0.276 85 E C -0.778 175.883 176.600 0.102 0.000 1.031 85 E CA -0.514 55.944 56.400 0.096 0.000 0.857 85 E CB 1.521 31.219 29.700 -0.003 0.000 1.040 85 E HN 0.284 nan 8.360 nan 0.000 0.408 86 I N 2.806 123.397 120.570 0.035 0.000 2.377 86 I HA 0.260 4.431 4.170 0.001 0.000 0.293 86 I C -0.021 176.101 176.117 0.009 0.000 0.987 86 I CA -0.556 60.757 61.300 0.023 0.000 1.185 86 I CB 1.121 39.117 38.000 -0.007 0.000 1.341 86 I HN 0.345 nan 8.210 nan 0.000 0.455 87 K N 4.830 125.240 120.400 0.017 0.000 2.450 87 K HA 0.271 4.592 4.320 0.001 0.000 0.257 87 K C -0.884 175.720 176.600 0.006 0.000 0.953 87 K CA -0.605 55.686 56.287 0.005 0.000 0.844 87 K CB 1.262 33.767 32.500 0.009 0.000 1.103 87 K HN 0.434 nan 8.250 nan 0.000 0.429 88 D N 2.248 122.647 120.400 -0.001 0.000 2.701 88 D HA -0.195 4.445 4.640 0.001 0.000 0.235 88 D C 0.848 177.146 176.300 -0.003 0.000 1.155 88 D CA 1.986 55.985 54.000 -0.002 0.000 0.649 88 D CB -1.039 39.762 40.800 0.001 0.000 1.050 88 D HN 1.083 nan 8.370 nan 0.000 0.425 89 G N -1.031 107.765 108.800 -0.007 0.000 2.179 89 G HA2 -0.360 3.600 3.960 0.001 0.000 0.260 89 G HA3 -0.360 3.600 3.960 0.001 0.000 0.260 89 G C 0.283 175.173 174.900 -0.017 0.000 0.977 89 G CA 0.798 45.890 45.100 -0.013 0.000 0.641 89 G HN 0.532 nan 8.290 nan 0.000 0.533 90 K N -0.302 120.095 120.400 -0.006 0.000 2.435 90 K HA 0.824 5.145 4.320 0.001 0.000 0.251 90 K C -0.409 176.200 176.600 0.016 0.000 0.954 90 K CA -0.196 56.089 56.287 -0.005 0.000 0.820 90 K CB 2.472 34.976 32.500 0.006 0.000 1.292 90 K HN 0.835 nan 8.250 nan 0.000 0.436 91 A N 1.486 124.308 122.820 0.003 0.000 2.549 91 A HA 0.513 4.833 4.320 0.001 0.000 0.297 91 A C -1.697 175.874 177.584 -0.022 0.000 1.061 91 A CA -0.586 51.475 52.037 0.041 0.000 0.690 91 A CB 1.765 20.794 19.000 0.047 0.000 1.287 91 A HN 0.771 nan 8.150 nan 0.000 0.402 92 E N 0.838 121.042 120.200 0.006 0.000 2.260 92 E HA 0.589 4.940 4.350 0.001 0.000 0.266 92 E C -1.145 175.327 176.600 -0.213 0.000 0.887 92 E CA -0.624 55.689 56.400 -0.145 0.000 0.777 92 E CB 1.858 31.511 29.700 -0.079 0.000 1.205 92 E HN 1.064 nan 8.360 nan 0.000 0.414 93 V N 0.878 120.540 119.914 -0.419 0.000 3.102 93 V HA 0.707 4.827 4.120 0.001 0.000 0.312 93 V C -1.188 174.676 176.094 -0.384 0.000 1.135 93 V CA -0.834 61.276 62.300 -0.316 0.000 1.022 93 V CB 1.940 33.529 31.823 -0.390 0.000 1.056 93 V HN 0.646 nan 8.190 nan 0.000 0.436 94 W N 2.087 123.391 121.300 0.008 0.000 2.619 94 W HA 0.725 5.385 4.660 0.001 0.000 0.327 94 W C -1.151 175.544 176.519 0.293 0.000 1.027 94 W CA -0.616 56.774 57.345 0.075 0.000 1.233 94 W CB 2.167 31.475 29.460 -0.253 0.000 1.370 94 W HN 0.542 nan 8.180 nan 0.000 0.453 95 I N 4.529 125.441 120.570 0.571 0.000 2.465 95 I HA 0.397 4.567 4.170 0.001 0.000 0.291 95 I C -0.467 176.030 176.117 0.633 0.000 1.014 95 I CA -0.978 60.635 61.300 0.522 0.000 1.093 95 I CB 1.910 40.135 38.000 0.374 0.000 1.267 95 I HN 0.100 nan 8.210 nan 0.000 0.431 96 L N 5.085 126.609 121.223 0.503 0.000 2.334 96 L HA 0.378 4.718 4.340 0.001 0.000 0.276 96 L C 0.232 177.210 176.870 0.179 0.000 1.014 96 L CA -0.587 54.437 54.840 0.306 0.000 0.815 96 L CB 1.664 43.954 42.059 0.385 0.000 1.268 96 L HN 0.579 nan 8.230 nan 0.000 0.428 97 Q N 1.934 121.642 119.800 -0.154 0.000 2.308 97 Q HA 0.006 4.346 4.340 0.001 0.000 0.313 97 Q C 1.123 177.199 176.000 0.125 0.000 1.075 97 Q CA 1.195 56.890 55.803 -0.180 0.000 0.995 97 Q CB 0.274 28.601 28.738 -0.685 0.000 1.107 97 Q HN 0.915 nan 8.270 nan 0.000 0.380 98 G N 2.623 111.507 108.800 0.140 0.000 2.175 98 G HA2 -0.265 3.695 3.960 0.001 0.000 0.265 98 G HA3 -0.265 3.695 3.960 0.001 0.000 0.265 98 G C -0.112 174.901 174.900 0.187 0.000 0.979 98 G CA 0.261 45.465 45.100 0.172 0.000 0.663 98 G HN 0.567 nan 8.290 nan 0.000 0.533 99 V N 0.485 120.529 119.914 0.216 0.000 2.370 99 V HA 0.386 4.506 4.120 0.001 0.000 0.279 99 V C 1.367 177.558 176.094 0.163 0.000 1.029 99 V CA 0.382 62.816 62.300 0.223 0.000 0.870 99 V CB 1.579 33.600 31.823 0.331 0.000 0.984 99 V HN 0.487 nan 8.190 nan 0.000 0.451 100 E N 3.507 123.776 120.200 0.115 0.000 2.077 100 E HA -0.157 4.194 4.350 0.001 0.000 0.193 100 E C 1.070 177.671 176.600 0.001 0.000 0.989 100 E CA 0.802 57.243 56.400 0.068 0.000 0.800 100 E CB 0.257 29.997 29.700 0.067 0.000 0.746 100 E HN 0.808 nan 8.360 nan 0.000 0.452 101 E N 0.667 120.826 120.200 -0.068 0.000 2.376 101 E HA 0.077 4.428 4.350 0.001 0.000 0.266 101 E C -0.702 175.587 176.600 -0.518 0.000 1.009 101 E CA -0.181 56.046 56.400 -0.289 0.000 0.902 101 E CB 0.565 30.018 29.700 -0.412 0.000 0.972 101 E HN 0.195 nan 8.360 nan 0.000 0.439 102 I N 4.964 125.297 120.570 -0.394 0.000 2.353 102 I HA 0.201 4.372 4.170 0.001 0.000 0.293 102 I C -0.511 175.325 176.117 -0.467 0.000 0.992 102 I CA -0.605 60.488 61.300 -0.345 0.000 1.268 102 I CB 0.613 38.509 38.000 -0.174 0.000 1.387 102 I HN 0.436 nan 8.210 nan 0.000 0.478 103 F N 4.819 124.811 119.950 0.071 0.000 2.425 103 F HA 0.312 4.839 4.527 0.000 0.000 0.331 103 F C 0.251 176.107 175.800 0.093 0.000 1.085 103 F CA -0.276 57.809 58.000 0.141 0.000 1.028 103 F CB 0.695 39.780 39.000 0.142 0.000 1.177 103 F HN 0.318 nan 8.300 nan 0.000 0.487 104 Y N -0.193 120.333 120.300 0.377 0.000 2.584 104 Y HA 0.306 4.856 4.550 0.000 0.000 0.254 104 Y C -0.139 175.943 175.900 0.302 0.000 1.177 104 Y CA -0.184 58.124 58.100 0.347 0.000 1.216 104 Y CB 0.269 38.844 38.460 0.193 0.000 1.172 104 Y HN 0.486 nan 8.280 nan 0.000 0.529 105 E N 0.198 120.506 120.200 0.180 0.000 2.367 105 E HA 0.231 4.581 4.350 0.001 0.000 0.273 105 E C -1.118 174.817 176.600 -1.108 0.000 0.903 105 E CA -1.283 54.895 56.400 -0.370 0.000 0.764 105 E CB 2.023 31.598 29.700 -0.209 0.000 1.252 105 E HN -0.089 nan 8.360 nan 0.000 0.446 106 K N 2.774 122.023 120.400 -1.919 0.000 2.436 106 K HA 0.133 4.454 4.320 0.001 0.000 0.282 106 K C -2.094 173.898 176.600 -1.014 0.000 1.044 106 K CA -1.037 53.961 56.287 -2.148 0.000 1.028 106 K CB 0.115 31.721 32.500 -1.490 0.000 0.919 106 K HN 0.189 nan 8.250 nan 0.000 0.474 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 62.817 63.100 -0.472 0.000 0.800 107 P CB 0.000 31.474 31.700 -0.376 0.000 0.726