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 1jpg_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.134 176.117 0.028 0.000 1.063 1 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 1 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 2 Q N 2.092 121.927 119.800 0.059 0.000 2.221 2 Q HA 0.629 4.976 4.340 0.013 0.000 0.242 2 Q C -0.408 175.686 176.000 0.156 0.000 0.940 2 Q CA -0.341 55.539 55.803 0.127 0.000 0.896 2 Q CB 2.225 31.019 28.738 0.094 0.000 1.226 2 Q HN 0.243 nan 8.270 nan 0.000 0.463 3 K N 1.764 122.317 120.400 0.254 0.000 2.541 3 K HA 0.242 4.570 4.320 0.013 0.000 0.250 3 K C -1.018 175.740 176.600 0.264 0.000 0.950 3 K CA -0.362 56.064 56.287 0.232 0.000 0.805 3 K CB 1.758 34.408 32.500 0.250 0.000 1.166 3 K HN 0.772 nan 8.250 nan 0.000 0.430 4 T N 1.600 116.267 114.554 0.187 0.000 2.743 4 T HA 0.247 4.605 4.350 0.013 0.000 0.290 4 T C -1.840 172.945 174.700 0.142 0.000 0.908 4 T CA -1.355 60.844 62.100 0.165 0.000 1.092 4 T CB 0.098 69.034 68.868 0.114 0.000 0.882 4 T HN 0.235 nan 8.240 nan 0.000 0.531 5 P HA 0.043 nan 4.420 nan 0.000 0.266 5 P C -0.505 176.841 177.300 0.077 0.000 1.193 5 P CA -0.125 63.047 63.100 0.120 0.000 0.770 5 P CB 0.609 32.310 31.700 0.000 0.000 0.836 6 Q N 1.975 121.820 119.800 0.075 0.000 2.256 6 Q HA 0.547 4.895 4.340 0.013 0.000 0.257 6 Q C 0.014 176.039 176.000 0.041 0.000 0.936 6 Q CA -0.564 55.270 55.803 0.050 0.000 0.903 6 Q CB 1.790 30.550 28.738 0.038 0.000 1.263 6 Q HN 0.473 nan 8.270 nan 0.000 0.440 7 I N 1.388 121.993 120.570 0.059 0.000 2.509 7 I HA 0.327 4.505 4.170 0.013 0.000 0.293 7 I C -0.218 175.984 176.117 0.141 0.000 1.020 7 I CA -0.594 60.757 61.300 0.085 0.000 1.088 7 I CB 2.007 40.045 38.000 0.063 0.000 1.267 7 I HN 0.258 nan 8.210 nan 0.000 0.430 8 Q N 4.678 124.617 119.800 0.231 0.000 2.304 8 Q HA 0.546 4.894 4.340 0.013 0.000 0.270 8 Q C -1.549 174.711 176.000 0.433 0.000 1.035 8 Q CA -0.683 55.308 55.803 0.313 0.000 0.781 8 Q CB 3.406 32.340 28.738 0.326 0.000 1.261 8 Q HN 0.412 nan 8.270 nan 0.000 0.444 9 V N 4.541 124.686 119.914 0.385 0.000 2.384 9 V HA 0.558 4.685 4.120 0.013 0.000 0.287 9 V C -1.088 175.306 176.094 0.499 0.000 1.020 9 V CA -0.606 61.882 62.300 0.314 0.000 0.850 9 V CB 0.332 32.303 31.823 0.246 0.000 0.987 9 V HN 0.688 nan 8.190 nan 0.000 0.436 10 Y N 1.798 122.186 120.300 0.148 0.000 2.624 10 Y HA 0.754 5.314 4.550 0.015 0.000 0.334 10 Y C -0.163 175.726 175.900 -0.019 0.000 1.155 10 Y CA -1.406 56.818 58.100 0.206 0.000 1.046 10 Y CB 0.929 39.480 38.460 0.151 0.000 1.316 10 Y HN 0.539 nan 8.280 nan 0.000 0.457 11 S N 1.444 117.242 115.700 0.163 0.000 2.601 11 S HA 0.353 4.830 4.470 0.013 0.000 0.271 11 S C 0.895 175.518 174.600 0.038 0.000 1.305 11 S CA -0.431 57.754 58.200 -0.026 0.000 1.022 11 S CB 1.871 65.204 63.200 0.222 0.000 0.940 11 S HN 1.023 nan 8.310 nan 0.000 0.525 12 R N 0.733 121.173 120.500 -0.100 0.000 2.115 12 R HA -0.008 4.340 4.340 0.013 0.000 0.226 12 R C 0.058 176.148 176.300 -0.350 0.000 1.100 12 R CA 0.966 56.912 56.100 -0.256 0.000 0.980 12 R CB -0.055 29.976 30.300 -0.448 0.000 0.875 12 R HN 0.791 nan 8.270 nan 0.000 0.445 13 H N -0.471 118.649 119.070 0.083 0.000 2.731 13 H HA 0.349 4.899 4.556 -0.010 0.000 0.368 13 H C -2.444 172.952 175.328 0.114 0.000 1.168 13 H CA -2.782 53.310 56.048 0.074 0.000 1.181 13 H CB 1.520 31.304 29.762 0.037 0.000 1.743 13 H HN -0.018 nan 8.280 nan 0.000 0.547 14 P HA 0.013 nan 4.420 nan 0.000 0.264 14 P C -2.218 175.198 177.300 0.194 0.000 1.193 14 P CA -0.734 62.481 63.100 0.192 0.000 0.763 14 P CB -0.089 31.691 31.700 0.132 0.000 0.810 15 P HA 0.091 nan 4.420 nan 0.000 0.269 15 P C -0.669 176.711 177.300 0.134 0.000 1.209 15 P CA 0.295 63.535 63.100 0.233 0.000 0.776 15 P CB 0.947 32.926 31.700 0.465 0.000 0.876 16 E N 1.998 122.241 120.200 0.071 0.000 2.378 16 E HA 0.137 4.494 4.350 0.013 0.000 0.282 16 E C -0.824 175.781 176.600 0.009 0.000 0.910 16 E CA -0.668 55.755 56.400 0.038 0.000 0.816 16 E CB 0.531 30.239 29.700 0.014 0.000 1.359 16 E HN 0.279 nan 8.360 nan 0.000 0.397 17 N N 2.306 121.026 118.700 0.033 0.000 2.217 17 N HA 0.002 4.749 4.740 0.013 0.000 0.268 17 N C 1.012 176.516 175.510 -0.009 0.000 1.290 17 N CA 1.936 54.999 53.050 0.023 0.000 0.831 17 N CB 0.908 39.422 38.487 0.045 0.000 1.057 17 N HN 0.928 nan 8.380 nan 0.000 0.481 18 G N 1.541 110.321 108.800 -0.034 0.000 2.317 18 G HA2 -0.316 3.652 3.960 0.013 0.000 0.227 18 G HA3 -0.316 3.652 3.960 0.013 0.000 0.227 18 G C 0.281 175.138 174.900 -0.071 0.000 1.042 18 G CA 0.368 45.444 45.100 -0.041 0.000 0.623 18 G HN 0.676 nan 8.290 nan 0.000 0.509 19 K N 2.288 122.637 120.400 -0.084 0.000 2.349 19 K HA 0.497 4.825 4.320 0.013 0.000 0.288 19 K C -2.181 174.324 176.600 -0.159 0.000 1.058 19 K CA -1.585 54.643 56.287 -0.098 0.000 0.953 19 K CB 0.822 33.275 32.500 -0.077 0.000 0.997 19 K HN 0.112 nan 8.250 nan 0.000 0.477 20 P HA 0.061 nan 4.420 nan 0.000 0.269 20 P C -0.912 176.296 177.300 -0.153 0.000 1.217 20 P CA -0.122 62.884 63.100 -0.156 0.000 0.783 20 P CB 0.608 32.258 31.700 -0.083 0.000 0.898 21 N N 0.661 119.268 118.700 -0.156 0.000 3.378 21 N HA 0.420 5.168 4.740 0.013 0.000 0.294 21 N C -1.948 173.662 175.510 0.167 0.000 1.544 21 N CA -0.460 52.593 53.050 0.006 0.000 0.872 21 N CB 0.755 39.170 38.487 -0.120 0.000 1.670 21 N HN 0.125 nan 8.380 nan 0.000 0.551 22 I N 1.657 122.374 120.570 0.246 0.000 2.466 22 I HA 0.355 4.533 4.170 0.013 0.000 0.289 22 I C -0.858 175.204 176.117 -0.093 0.000 1.026 22 I CA -0.855 60.518 61.300 0.121 0.000 1.078 22 I CB 2.094 40.078 38.000 -0.026 0.000 1.249 22 I HN 0.380 nan 8.210 nan 0.000 0.429 23 L N 7.743 128.687 121.223 -0.465 0.000 2.289 23 L HA 0.497 4.844 4.340 0.013 0.000 0.285 23 L C -0.522 176.011 176.870 -0.562 0.000 1.049 23 L CA 0.110 54.358 54.840 -0.987 0.000 0.804 23 L CB 0.677 41.702 42.059 -1.723 0.000 1.195 23 L HN 0.472 nan 8.230 nan 0.000 0.428 24 N N 3.349 121.674 118.700 -0.626 0.000 2.417 24 N HA 0.423 5.171 4.740 0.013 0.000 0.300 24 N C -1.412 173.841 175.510 -0.429 0.000 1.102 24 N CA -0.318 52.385 53.050 -0.578 0.000 0.886 24 N CB 1.854 39.705 38.487 -1.059 0.000 1.203 24 N HN 0.634 nan 8.380 nan 0.000 0.496 25 c N 3.427 121.919 118.600 -0.179 0.000 2.547 25 c HA 0.358 4.936 4.570 0.013 0.000 0.327 25 c C -1.152 173.033 174.090 0.158 0.000 1.076 25 c CA -0.742 55.584 56.329 -0.004 0.000 1.390 25 c CB -1.323 41.175 42.510 -0.020 0.000 1.918 25 c HN 0.660 nan 8.230 nan 0.000 0.438 26 Y N 6.065 126.440 120.300 0.126 0.000 2.434 26 Y HA 0.625 5.185 4.550 0.016 0.000 0.341 26 Y C -0.418 175.598 175.900 0.192 0.000 0.965 26 Y CA -0.464 57.759 58.100 0.204 0.000 1.205 26 Y CB 0.902 39.565 38.460 0.339 0.000 1.121 26 Y HN 0.513 nan 8.280 nan 0.000 0.507 27 V N 6.639 126.594 119.914 0.067 0.000 2.427 27 V HA 0.590 4.718 4.120 0.013 0.000 0.286 27 V C 0.124 176.265 176.094 0.078 0.000 1.034 27 V CA -0.233 62.090 62.300 0.038 0.000 0.893 27 V CB 1.315 33.150 31.823 0.019 0.000 0.982 27 V HN 0.876 nan 8.190 nan 0.000 0.452 28 T N 0.903 115.492 114.554 0.059 0.000 2.804 28 T HA 0.470 4.828 4.350 0.013 0.000 0.290 28 T C -0.422 174.379 174.700 0.168 0.000 1.099 28 T CA -0.689 61.438 62.100 0.044 0.000 1.011 28 T CB 1.719 70.452 68.868 -0.225 0.000 1.291 28 T HN 0.424 nan 8.240 nan 0.000 0.523 29 Q N 0.092 119.928 119.800 0.060 0.000 2.435 29 Q HA -0.155 4.192 4.340 0.013 0.000 0.312 29 Q C -0.628 175.478 176.000 0.177 0.000 1.333 29 Q CA 0.738 56.593 55.803 0.086 0.000 0.883 29 Q CB -2.339 26.449 28.738 0.083 0.000 1.170 29 Q HN 0.755 nan 8.270 nan 0.000 0.443 30 F N -2.378 117.638 119.950 0.110 0.000 2.579 30 F HA 0.886 5.419 4.527 0.010 0.000 0.324 30 F C -0.178 175.765 175.800 0.238 0.000 1.058 30 F CA -1.222 56.804 58.000 0.044 0.000 0.944 30 F CB 1.853 40.666 39.000 -0.312 0.000 1.245 30 F HN 0.062 nan 8.300 nan 0.000 0.477 31 H N 1.162 120.495 119.070 0.439 0.000 3.140 31 H HA 0.329 4.893 4.556 0.014 0.000 0.336 31 H C -3.185 172.407 175.328 0.441 0.000 1.142 31 H CA -1.459 54.818 56.048 0.382 0.000 1.308 31 H CB 3.095 33.023 29.762 0.277 0.000 1.970 31 H HN 0.556 nan 8.280 nan 0.000 0.521 32 P HA 0.132 nan 4.420 nan 0.000 0.275 32 P C -2.133 175.115 177.300 -0.088 0.000 1.266 32 P CA -1.035 62.072 63.100 0.013 0.000 0.793 32 P CB 0.777 32.520 31.700 0.071 0.000 1.074 33 P HA -0.166 nan 4.420 nan 0.000 0.222 33 P C 0.730 177.976 177.300 -0.090 0.000 1.147 33 P CA 1.389 64.065 63.100 -0.706 0.000 0.790 33 P CB -0.304 30.644 31.700 -1.253 0.000 0.780 34 H N 0.761 119.792 119.070 -0.066 0.000 2.848 34 H HA 0.362 4.927 4.556 0.015 0.000 0.317 34 H C -0.186 175.184 175.328 0.070 0.000 1.046 34 H CA 0.395 56.436 56.048 -0.013 0.000 1.470 34 H CB 0.052 29.792 29.762 -0.036 0.000 1.483 34 H HN 0.060 nan 8.280 nan 0.000 0.548 35 I N 3.746 124.196 120.570 -0.200 0.000 2.908 35 I HA 0.163 4.340 4.170 0.013 0.000 0.300 35 I C -1.340 174.662 176.117 -0.191 0.000 1.385 35 I CA -0.623 60.615 61.300 -0.104 0.000 1.004 35 I CB 2.471 40.205 38.000 -0.443 0.000 1.309 35 I HN 0.611 nan 8.210 nan 0.000 0.449 36 E N 6.823 126.962 120.200 -0.101 0.000 2.182 36 E HA 0.518 4.875 4.350 0.013 0.000 0.258 36 E C -1.694 174.846 176.600 -0.101 0.000 0.879 36 E CA -0.549 55.797 56.400 -0.090 0.000 0.754 36 E CB 1.332 31.020 29.700 -0.021 0.000 1.162 36 E HN 0.454 nan 8.360 nan 0.000 0.419 37 I N 3.580 124.082 120.570 -0.113 0.000 2.377 37 I HA 0.288 4.466 4.170 0.013 0.000 0.293 37 I C -0.125 175.946 176.117 -0.077 0.000 0.987 37 I CA -0.595 60.645 61.300 -0.101 0.000 1.185 37 I CB 1.773 39.709 38.000 -0.107 0.000 1.341 37 I HN 0.426 nan 8.210 nan 0.000 0.455 38 Q N 6.187 125.947 119.800 -0.067 0.000 2.356 38 Q HA 0.618 4.966 4.340 0.013 0.000 0.270 38 Q C -1.185 174.781 176.000 -0.056 0.000 1.058 38 Q CA -0.761 55.007 55.803 -0.058 0.000 0.802 38 Q CB 3.205 31.913 28.738 -0.049 0.000 1.303 38 Q HN 0.540 nan 8.270 nan 0.000 0.444 39 M N 3.427 122.997 119.600 -0.050 0.000 2.268 39 M HA 0.490 4.977 4.480 0.013 0.000 0.344 39 M C -1.053 175.237 176.300 -0.017 0.000 1.106 39 M CA -0.491 54.785 55.300 -0.040 0.000 1.010 39 M CB 1.071 33.639 32.600 -0.053 0.000 1.649 39 M HN 0.399 nan 8.290 nan 0.000 0.443 40 L N 2.610 123.827 121.223 -0.010 0.000 2.342 40 L HA 0.636 4.983 4.340 0.013 0.000 0.271 40 L C -0.357 176.503 176.870 -0.016 0.000 1.008 40 L CA -0.834 53.995 54.840 -0.017 0.000 0.818 40 L CB 2.106 44.133 42.059 -0.054 0.000 1.296 40 L HN 0.618 nan 8.230 nan 0.000 0.427 41 K N 2.260 122.614 120.400 -0.077 0.000 2.463 41 K HA 0.285 4.613 4.320 0.013 0.000 0.255 41 K C -0.561 175.944 176.600 -0.159 0.000 0.942 41 K CA -0.572 55.565 56.287 -0.249 0.000 0.814 41 K CB 0.884 33.244 32.500 -0.233 0.000 1.122 41 K HN 0.633 nan 8.250 nan 0.000 0.425 42 N N 3.116 121.723 118.700 -0.155 0.000 2.707 42 N HA -0.229 4.518 4.740 0.013 0.000 0.253 42 N C 0.497 175.997 175.510 -0.017 0.000 0.998 42 N CA 1.597 54.615 53.050 -0.052 0.000 0.751 42 N CB -1.309 37.143 38.487 -0.058 0.000 0.920 42 N HN 1.100 nan 8.380 nan 0.000 0.539 43 G N -1.289 107.506 108.800 -0.008 0.000 2.148 43 G HA2 -0.373 3.595 3.960 0.013 0.000 0.254 43 G HA3 -0.373 3.595 3.960 0.013 0.000 0.254 43 G C -0.022 174.867 174.900 -0.018 0.000 0.981 43 G CA 0.931 46.027 45.100 -0.006 0.000 0.670 43 G HN 0.755 nan 8.290 nan 0.000 0.528 44 K N 0.307 120.691 120.400 -0.028 0.000 2.259 44 K HA 0.552 4.880 4.320 0.013 0.000 0.252 44 K C 0.241 176.828 176.600 -0.022 0.000 0.936 44 K CA -0.967 55.307 56.287 -0.022 0.000 0.810 44 K CB 1.029 33.517 32.500 -0.019 0.000 1.143 44 K HN 0.098 nan 8.250 nan 0.000 0.427 45 K N 4.733 125.122 120.400 -0.018 0.000 2.412 45 K HA 0.114 4.441 4.320 0.013 0.000 0.281 45 K C -0.526 176.069 176.600 -0.008 0.000 1.027 45 K CA -0.180 56.096 56.287 -0.017 0.000 0.989 45 K CB 0.401 32.889 32.500 -0.019 0.000 0.935 45 K HN 0.534 nan 8.250 nan 0.000 0.475 46 I N 8.556 129.124 120.570 -0.003 0.000 2.337 46 I HA 0.092 4.269 4.170 0.013 0.000 0.291 46 I C -1.034 175.079 176.117 -0.006 0.000 1.046 46 I CA -1.901 59.404 61.300 0.009 0.000 1.324 46 I CB 1.360 39.378 38.000 0.029 0.000 1.409 46 I HN 0.702 nan 8.210 nan 0.000 0.494 47 P HA -0.180 nan 4.420 nan 0.000 0.217 47 P C 0.568 177.856 177.300 -0.019 0.000 1.150 47 P CA 1.133 64.226 63.100 -0.011 0.000 0.832 47 P CB 0.260 31.956 31.700 -0.005 0.000 0.787 48 K N 1.372 121.763 120.400 -0.014 0.000 2.222 48 K HA 0.303 4.631 4.320 0.013 0.000 0.243 48 K C -1.168 175.400 176.600 -0.053 0.000 1.160 48 K CA -0.484 55.788 56.287 -0.026 0.000 1.090 48 K CB -0.848 31.647 32.500 -0.008 0.000 1.694 48 K HN -0.171 nan 8.250 nan 0.000 0.361 49 V N 4.199 124.064 119.914 -0.081 0.000 2.357 49 V HA 0.309 4.437 4.120 0.013 0.000 0.284 49 V C -0.074 175.904 176.094 -0.193 0.000 1.018 49 V CA -0.980 61.237 62.300 -0.138 0.000 0.841 49 V CB 1.414 33.170 31.823 -0.112 0.000 0.991 49 V HN 0.510 nan 8.190 nan 0.000 0.437 50 E N 4.752 124.741 120.200 -0.352 0.000 2.349 50 E HA 0.522 4.879 4.350 0.013 0.000 0.265 50 E C -0.591 175.798 176.600 -0.352 0.000 1.064 50 E CA -0.301 55.866 56.400 -0.388 0.000 0.886 50 E CB 1.451 30.791 29.700 -0.600 0.000 1.036 50 E HN 0.439 nan 8.360 nan 0.000 0.413 51 M N 1.200 120.698 119.600 -0.171 0.000 2.263 51 M HA 0.174 4.661 4.480 0.013 0.000 0.295 51 M C -0.029 176.271 176.300 0.001 0.000 1.028 51 M CA -0.757 54.498 55.300 -0.075 0.000 0.921 51 M CB 1.969 34.534 32.600 -0.059 0.000 1.601 51 M HN 0.470 nan 8.290 nan 0.000 0.440 52 S N 1.372 117.111 115.700 0.066 0.000 2.589 52 S HA 0.248 4.726 4.470 0.013 0.000 0.265 52 S C -0.198 174.436 174.600 0.058 0.000 1.342 52 S CA -0.532 57.723 58.200 0.092 0.000 1.005 52 S CB 0.669 63.956 63.200 0.145 0.000 0.909 52 S HN 0.588 nan 8.310 nan 0.000 0.555 53 D N 1.090 121.519 120.400 0.048 0.000 2.339 53 D HA 0.166 4.813 4.640 0.013 0.000 0.245 53 D C 0.336 176.647 176.300 0.018 0.000 1.115 53 D CA -0.059 53.959 54.000 0.029 0.000 0.917 53 D CB 0.350 41.165 40.800 0.024 0.000 1.192 53 D HN 0.458 nan 8.370 nan 0.000 0.428 54 M N 1.150 120.769 119.600 0.032 0.000 2.269 54 M HA 0.050 4.537 4.480 0.013 0.000 0.350 54 M C -0.078 176.227 176.300 0.009 0.000 1.429 54 M CA 0.670 56.005 55.300 0.059 0.000 1.063 54 M CB 0.013 32.687 32.600 0.122 0.000 1.841 54 M HN 0.169 nan 8.290 nan 0.000 0.455 55 S N 3.890 119.485 115.700 -0.175 0.000 2.595 55 S HA 0.871 5.349 4.470 0.013 0.000 0.281 55 S C -0.909 173.350 174.600 -0.568 0.000 1.117 55 S CA -0.760 57.174 58.200 -0.442 0.000 0.873 55 S CB 2.152 64.882 63.200 -0.783 0.000 1.108 55 S HN 0.547 nan 8.310 nan 0.000 0.477 56 F N -0.318 119.285 119.950 -0.580 0.000 2.588 56 F HA 0.843 5.378 4.527 0.014 0.000 0.310 56 F C -0.085 175.605 175.800 -0.184 0.000 1.082 56 F CA -0.936 56.691 58.000 -0.623 0.000 0.929 56 F CB 0.764 39.022 39.000 -1.237 0.000 1.254 56 F HN 0.559 nan 8.300 nan 0.000 0.455 57 S N 1.391 117.189 115.700 0.163 0.000 2.713 57 S HA 0.400 4.877 4.470 0.013 0.000 0.277 57 S C 0.713 175.293 174.600 -0.033 0.000 1.168 57 S CA -0.812 57.421 58.200 0.054 0.000 0.994 57 S CB 1.272 64.500 63.200 0.046 0.000 1.054 57 S HN 0.796 nan 8.310 nan 0.000 0.555 58 K N 0.809 121.120 120.400 -0.148 0.000 2.286 58 K HA -0.134 4.194 4.320 0.013 0.000 0.203 58 K C 0.771 177.111 176.600 -0.432 0.000 1.045 58 K CA 1.585 57.702 56.287 -0.283 0.000 0.935 58 K CB -0.370 31.999 32.500 -0.219 0.000 0.737 58 K HN 0.750 nan 8.250 nan 0.000 0.460 59 D N -1.646 118.606 120.400 -0.247 0.000 2.370 59 D HA -0.090 4.557 4.640 0.013 0.000 0.230 59 D C -0.221 176.040 176.300 -0.064 0.000 1.143 59 D CA -0.215 53.661 54.000 -0.207 0.000 0.834 59 D CB -0.543 40.234 40.800 -0.038 0.000 0.944 59 D HN 0.386 nan 8.370 nan 0.000 0.504 60 W N -0.086 121.251 121.300 0.061 0.000 1.281 60 W HA -0.318 4.350 4.660 0.012 0.000 0.233 60 W C 0.659 177.126 176.519 -0.087 0.000 0.961 60 W CA 0.603 57.906 57.345 -0.070 0.000 0.387 60 W CB -2.216 27.191 29.460 -0.089 0.000 1.962 60 W HN 0.210 nan 8.180 nan 0.000 1.278 61 S N 0.923 116.737 115.700 0.189 0.000 2.585 61 S HA 0.551 5.029 4.470 0.013 0.000 0.273 61 S C -0.338 174.211 174.600 -0.085 0.000 1.339 61 S CA -0.460 57.827 58.200 0.146 0.000 1.028 61 S CB 0.842 64.114 63.200 0.120 0.000 0.906 61 S HN 0.066 nan 8.310 nan 0.000 0.528 62 F N 1.306 121.036 119.950 -0.367 0.000 2.403 62 F HA 0.620 5.153 4.527 0.010 0.000 0.326 62 F C 0.074 175.397 175.800 -0.794 0.000 1.081 62 F CA -0.759 56.869 58.000 -0.620 0.000 1.041 62 F CB 1.207 39.654 39.000 -0.922 0.000 1.234 62 F HN 0.758 nan 8.300 nan 0.000 0.503 63 Y N 0.494 120.651 120.300 -0.238 0.000 2.562 63 Y HA 0.834 5.389 4.550 0.008 0.000 0.345 63 Y C -1.577 174.430 175.900 0.178 0.000 1.045 63 Y CA -1.662 56.411 58.100 -0.045 0.000 1.028 63 Y CB 1.475 39.888 38.460 -0.078 0.000 1.297 63 Y HN 0.618 nan 8.280 nan 0.000 0.463 64 I N 2.824 123.646 120.570 0.420 0.000 2.913 64 I HA 0.506 4.684 4.170 0.013 0.000 0.302 64 I C -2.122 174.219 176.117 0.373 0.000 1.246 64 I CA -1.313 60.186 61.300 0.330 0.000 1.010 64 I CB 2.469 40.632 38.000 0.271 0.000 1.259 64 I HN 0.787 nan 8.210 nan 0.000 0.434 65 L N 6.405 127.821 121.223 0.322 0.000 2.316 65 L HA 0.789 5.137 4.340 0.013 0.000 0.280 65 L C -0.609 176.367 176.870 0.177 0.000 1.006 65 L CA -0.051 54.972 54.840 0.305 0.000 0.836 65 L CB 1.154 43.385 42.059 0.286 0.000 1.221 65 L HN 0.594 nan 8.230 nan 0.000 0.418 66 A N 3.946 126.829 122.820 0.105 0.000 2.305 66 A HA 0.778 5.106 4.320 0.013 0.000 0.322 66 A C -1.069 176.511 177.584 -0.007 0.000 1.187 66 A CA -0.215 51.818 52.037 -0.008 0.000 0.825 66 A CB 0.300 19.275 19.000 -0.042 0.000 1.164 66 A HN 0.984 nan 8.150 nan 0.000 0.498 67 H N -1.204 117.812 119.070 -0.090 0.000 3.008 67 H HA 0.871 5.437 4.556 0.017 0.000 0.354 67 H C -0.748 174.512 175.328 -0.114 0.000 1.252 67 H CA -0.180 55.781 56.048 -0.145 0.000 1.117 67 H CB 1.612 31.285 29.762 -0.147 0.000 1.857 67 H HN 0.635 nan 8.280 nan 0.000 0.547 68 T N 0.021 114.570 114.554 -0.008 0.000 2.840 68 T HA 0.270 4.628 4.350 0.013 0.000 0.317 68 T C -1.348 173.383 174.700 0.052 0.000 1.401 68 T CA -0.860 61.235 62.100 -0.009 0.000 1.028 68 T CB 1.467 70.302 68.868 -0.055 0.000 1.317 68 T HN 0.746 nan 8.240 nan 0.000 0.495 69 E N 1.775 122.030 120.200 0.091 0.000 2.354 69 E HA 0.538 4.896 4.350 0.013 0.000 0.269 69 E C -0.776 175.943 176.600 0.197 0.000 1.036 69 E CA -0.297 56.182 56.400 0.132 0.000 0.876 69 E CB 0.666 30.417 29.700 0.086 0.000 1.009 69 E HN 0.438 nan 8.360 nan 0.000 0.416 70 F N -1.345 118.519 119.950 -0.143 0.000 2.693 70 F HA 0.486 5.014 4.527 0.001 0.000 0.309 70 F C -1.288 174.406 175.800 -0.178 0.000 1.129 70 F CA -1.218 56.666 58.000 -0.193 0.000 0.948 70 F CB 1.328 40.011 39.000 -0.528 0.000 1.315 70 F HN 0.091 nan 8.300 nan 0.000 0.447 71 T N 4.270 118.539 114.554 -0.475 0.000 2.963 71 T HA 0.429 4.787 4.350 0.013 0.000 0.328 71 T C -2.855 171.597 174.700 -0.413 0.000 1.048 71 T CA -1.068 60.733 62.100 -0.498 0.000 1.033 71 T CB 1.288 70.052 68.868 -0.172 0.000 1.010 71 T HN 0.496 nan 8.240 nan 0.000 0.469 72 P HA 0.231 nan 4.420 nan 0.000 0.268 72 P C -0.174 177.162 177.300 0.060 0.000 1.208 72 P CA -0.015 63.011 63.100 -0.124 0.000 0.777 72 P CB 0.699 32.386 31.700 -0.021 0.000 0.875 73 T N -3.010 111.668 114.554 0.206 0.000 2.778 73 T HA 0.222 4.580 4.350 0.013 0.000 0.293 73 T C 0.895 175.697 174.700 0.171 0.000 1.144 73 T CA -0.665 61.522 62.100 0.145 0.000 1.010 73 T CB 1.592 70.535 68.868 0.125 0.000 1.325 73 T HN 0.433 nan 8.240 nan 0.000 0.515 74 E N -0.440 119.827 120.200 0.113 0.000 2.152 74 E HA -0.110 4.248 4.350 0.013 0.000 0.192 74 E C 1.607 178.266 176.600 0.098 0.000 0.983 74 E CA 1.375 57.831 56.400 0.094 0.000 0.818 74 E CB -0.013 29.722 29.700 0.059 0.000 0.758 74 E HN 0.697 nan 8.360 nan 0.000 0.467 75 T N 0.032 114.645 114.554 0.099 0.000 3.033 75 T HA -0.015 4.343 4.350 0.013 0.000 0.248 75 T C 0.145 174.903 174.700 0.097 0.000 1.040 75 T CA -0.103 62.046 62.100 0.081 0.000 1.133 75 T CB -0.010 68.890 68.868 0.054 0.000 0.895 75 T HN 0.059 nan 8.240 nan 0.000 0.465 76 D N 2.953 123.430 120.400 0.129 0.000 2.443 76 D HA 0.169 4.816 4.640 0.013 0.000 0.239 76 D C 0.230 176.620 176.300 0.149 0.000 1.136 76 D CA 0.557 54.608 54.000 0.083 0.000 0.879 76 D CB 1.172 42.016 40.800 0.073 0.000 1.195 76 D HN 0.435 nan 8.370 nan 0.000 0.443 77 T N -0.452 114.111 114.554 0.014 0.000 2.807 77 T HA 0.566 4.924 4.350 0.013 0.000 0.279 77 T C -0.650 174.069 174.700 0.033 0.000 0.993 77 T CA -0.808 61.396 62.100 0.172 0.000 0.970 77 T CB 0.662 69.640 68.868 0.183 0.000 0.950 77 T HN 0.151 nan 8.240 nan 0.000 0.441 78 Y N 0.885 121.416 120.300 0.385 0.000 2.468 78 Y HA 0.764 5.325 4.550 0.018 0.000 0.342 78 Y C 0.345 176.381 175.900 0.227 0.000 1.021 78 Y CA -0.825 57.420 58.100 0.243 0.000 1.079 78 Y CB 2.269 40.803 38.460 0.123 0.000 1.226 78 Y HN 1.170 nan 8.280 nan 0.000 0.460 79 A N 0.737 123.661 122.820 0.173 0.000 2.593 79 A HA 0.724 5.051 4.320 0.013 0.000 0.290 79 A C -1.838 175.723 177.584 -0.038 0.000 1.126 79 A CA -0.737 51.293 52.037 -0.012 0.000 0.695 79 A CB 1.277 20.048 19.000 -0.381 0.000 1.290 79 A HN 0.818 nan 8.150 nan 0.000 0.414 80 c N 0.754 119.316 118.600 -0.063 0.000 2.396 80 c HA 0.834 5.412 4.570 0.013 0.000 0.321 80 c C -0.143 173.902 174.090 -0.074 0.000 1.233 80 c CA -0.479 55.819 56.329 -0.052 0.000 1.440 80 c CB 0.439 42.939 42.510 -0.018 0.000 2.110 80 c HN 0.918 nan 8.230 nan 0.000 0.473 81 R N 4.946 125.402 120.500 -0.073 0.000 2.393 81 R HA 0.742 5.090 4.340 0.013 0.000 0.315 81 R C -1.820 174.442 176.300 -0.063 0.000 0.952 81 R CA -0.336 55.722 56.100 -0.070 0.000 0.842 81 R CB 1.312 31.569 30.300 -0.072 0.000 1.163 81 R HN 0.603 nan 8.270 nan 0.000 0.450 82 V N 4.648 124.527 119.914 -0.059 0.000 2.384 82 V HA 0.308 4.436 4.120 0.013 0.000 0.287 82 V C -0.468 175.597 176.094 -0.048 0.000 1.020 82 V CA -0.734 61.520 62.300 -0.075 0.000 0.850 82 V CB 1.453 33.218 31.823 -0.097 0.000 0.987 82 V HN 0.629 nan 8.190 nan 0.000 0.436 83 K N 3.897 124.270 120.400 -0.045 0.000 2.293 83 K HA 0.589 4.917 4.320 0.013 0.000 0.267 83 K C -1.087 175.539 176.600 0.043 0.000 1.010 83 K CA -0.258 56.026 56.287 -0.005 0.000 0.875 83 K CB 0.535 33.030 32.500 -0.008 0.000 1.106 83 K HN 0.818 nan 8.250 nan 0.000 0.450 84 H N 1.769 120.798 119.070 -0.068 0.000 2.894 84 H HA 0.314 4.878 4.556 0.013 0.000 0.367 84 H C -0.166 175.155 175.328 -0.011 0.000 1.144 84 H CA -0.581 55.432 56.048 -0.059 0.000 1.180 84 H CB 1.584 31.281 29.762 -0.109 0.000 1.758 84 H HN 0.682 nan 8.280 nan 0.000 0.541 85 D N 1.708 121.761 120.400 -0.578 0.000 2.271 85 D HA -0.157 4.490 4.640 0.013 0.000 0.207 85 D C 1.503 177.650 176.300 -0.254 0.000 0.983 85 D CA 1.720 55.497 54.000 -0.372 0.000 0.878 85 D CB -0.008 40.588 40.800 -0.341 0.000 0.920 85 D HN 0.557 nan 8.370 nan 0.000 0.479 86 S N -0.982 114.562 115.700 -0.259 0.000 2.607 86 S HA 0.056 4.534 4.470 0.013 0.000 0.224 86 S C 0.817 175.453 174.600 0.061 0.000 0.969 86 S CA -0.071 58.143 58.200 0.023 0.000 0.927 86 S CB -0.048 63.297 63.200 0.242 0.000 0.772 86 S HN 0.086 nan 8.310 nan 0.000 0.533 87 M N 0.649 120.269 119.600 0.033 0.000 2.327 87 M HA 0.553 5.040 4.480 0.013 0.000 0.298 87 M C 0.430 176.734 176.300 0.007 0.000 1.065 87 M CA -0.512 54.810 55.300 0.037 0.000 0.916 87 M CB 2.183 34.818 32.600 0.058 0.000 1.630 87 M HN 0.065 nan 8.290 nan 0.000 0.442 88 A N 1.764 124.588 122.820 0.006 0.000 2.235 88 A HA 0.091 4.419 4.320 0.013 0.000 0.208 88 A C 0.342 177.925 177.584 -0.002 0.000 1.172 88 A CA 0.846 52.881 52.037 -0.003 0.000 0.786 88 A CB -0.209 18.791 19.000 -0.001 0.000 0.804 88 A HN 0.762 nan 8.150 nan 0.000 0.479 89 E N -0.434 119.768 120.200 0.004 0.000 2.375 89 E HA 0.391 4.749 4.350 0.013 0.000 0.280 89 E C -3.542 173.061 176.600 0.006 0.000 0.972 89 E CA -2.155 54.247 56.400 0.003 0.000 0.782 89 E CB 0.477 30.181 29.700 0.006 0.000 1.229 89 E HN 0.014 nan 8.360 nan 0.000 0.439 90 P HA 0.220 nan 4.420 nan 0.000 0.272 90 P C -0.800 176.498 177.300 -0.004 0.000 1.230 90 P CA -0.343 62.754 63.100 -0.004 0.000 0.788 90 P CB 0.997 32.688 31.700 -0.015 0.000 0.949 91 K N 0.520 120.916 120.400 -0.008 0.000 2.323 91 K HA 0.441 4.768 4.320 0.013 0.000 0.259 91 K C -0.954 175.631 176.600 -0.026 0.000 0.947 91 K CA -0.390 55.894 56.287 -0.005 0.000 0.819 91 K CB 0.989 33.495 32.500 0.009 0.000 1.109 91 K HN 0.302 nan 8.250 nan 0.000 0.429 92 T N 2.986 117.518 114.554 -0.037 0.000 2.779 92 T HA 0.388 4.745 4.350 0.013 0.000 0.280 92 T C -1.068 173.586 174.700 -0.077 0.000 0.987 92 T CA -0.601 61.445 62.100 -0.091 0.000 0.966 92 T CB 1.328 70.101 68.868 -0.158 0.000 0.933 92 T HN 0.282 nan 8.240 nan 0.000 0.442 93 V N 4.063 123.934 119.914 -0.070 0.000 2.487 93 V HA 0.413 4.541 4.120 0.013 0.000 0.298 93 V C -0.952 175.159 176.094 0.028 0.000 1.028 93 V CA -1.044 61.270 62.300 0.023 0.000 0.860 93 V CB 1.137 33.006 31.823 0.077 0.000 0.991 93 V HN 0.812 nan 8.190 nan 0.000 0.427 94 Y N 2.104 122.469 120.300 0.109 0.000 2.301 94 Y HA 0.286 4.843 4.550 0.012 0.000 0.328 94 Y C 0.082 176.111 175.900 0.215 0.000 1.242 94 Y CA 0.030 58.221 58.100 0.151 0.000 1.323 94 Y CB 0.909 39.435 38.460 0.110 0.000 1.266 94 Y HN 0.756 nan 8.280 nan 0.000 0.527 95 W N 4.805 126.271 121.300 0.276 0.000 2.304 95 W HA 0.208 4.882 4.660 0.024 0.000 0.313 95 W C -0.882 175.750 176.519 0.189 0.000 1.323 95 W CA -0.869 56.587 57.345 0.184 0.000 1.223 95 W CB 0.429 29.977 29.460 0.145 0.000 1.237 95 W HN 0.375 nan 8.180 nan 0.000 0.535 96 D N 5.769 125.944 120.400 -0.376 0.000 2.440 96 D HA 0.156 4.804 4.640 0.013 0.000 0.239 96 D C 1.278 177.104 176.300 -0.790 0.000 1.084 96 D CA -0.429 53.284 54.000 -0.480 0.000 0.843 96 D CB 1.079 41.777 40.800 -0.171 0.000 1.097 96 D HN 0.660 nan 8.370 nan 0.000 0.531 97 R N 2.642 122.519 120.500 -1.039 0.000 2.154 97 R HA -0.155 4.193 4.340 0.013 0.000 0.248 97 R C 0.204 176.342 176.300 -0.271 0.000 1.155 97 R CA 1.511 57.146 56.100 -0.775 0.000 0.979 97 R CB 0.229 30.203 30.300 -0.543 0.000 0.869 97 R HN 0.439 nan 8.270 nan 0.000 0.452 98 D N -0.489 119.783 120.400 -0.212 0.000 2.349 98 D HA 0.044 4.692 4.640 0.013 0.000 0.224 98 D C 0.511 176.779 176.300 -0.054 0.000 1.029 98 D CA 0.753 54.697 54.000 -0.094 0.000 0.879 98 D CB 0.282 41.034 40.800 -0.080 0.000 0.906 98 D HN 0.307 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.566 119.600 -0.057 0.000 2.572 99 M HA 0.000 4.488 4.480 0.013 0.000 0.227 99 M CA 0.000 55.304 55.300 0.007 0.000 0.988 99 M CB 0.000 32.602 32.600 0.003 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411