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 1zhs_1_E DATA FIRST_RESID 1 DATA SEQUENCE ASYKVNIPAG PLWSNAEAQQ VGPKIAAAHQ GNFTGQWTTV VESAMSVVEV DATA SEQUENCE ELQVENTGIH EFKTDVLAGP LWSNDEAQKL GPQIAASYGA EFTGQWRTIV DATA SEQUENCE EGVMSVIQIK YTF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.660 177.584 0.126 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 S N -0.906 114.876 115.700 0.136 0.000 2.661 2 S HA 0.995 5.465 4.470 0.000 0.000 0.285 2 S C -0.783 173.966 174.600 0.247 0.000 1.138 2 S CA -0.040 58.255 58.200 0.159 0.000 0.855 2 S CB 1.708 64.937 63.200 0.050 0.000 1.136 2 S HN 2.213 nan 8.310 nan 0.000 0.484 3 Y N -1.672 118.644 120.300 0.026 0.000 2.689 3 Y HA 0.806 5.356 4.550 0.000 0.000 0.333 3 Y C -1.613 174.300 175.900 0.021 0.000 1.208 3 Y CA -1.279 56.832 58.100 0.019 0.000 1.055 3 Y CB 0.709 39.180 38.460 0.018 0.000 1.304 3 Y HN 0.776 nan 8.280 nan 0.000 0.455 4 K N 1.721 122.145 120.400 0.041 0.000 2.371 4 K HA 0.788 5.108 4.320 0.000 0.000 0.251 4 K C -1.401 175.223 176.600 0.039 0.000 0.934 4 K CA -1.049 55.208 56.287 -0.050 0.000 0.798 4 K CB 3.116 35.608 32.500 -0.014 0.000 1.204 4 K HN 0.800 nan 8.250 nan 0.000 0.427 5 V N -1.419 118.488 119.914 -0.010 0.000 3.147 5 V HA 0.524 4.644 4.120 0.000 0.000 0.306 5 V C -1.241 174.856 176.094 0.005 0.000 1.209 5 V CA -1.169 61.149 62.300 0.030 0.000 1.023 5 V CB 2.085 33.944 31.823 0.061 0.000 1.059 5 V HN 0.635 nan 8.190 nan 0.000 0.435 6 N N 1.848 120.554 118.700 0.010 0.000 2.479 6 N HA 0.663 5.403 4.740 0.000 0.000 0.285 6 N C -0.885 174.611 175.510 -0.023 0.000 1.075 6 N CA -0.164 52.895 53.050 0.014 0.000 0.967 6 N CB 1.725 40.226 38.487 0.022 0.000 1.137 6 N HN 0.751 nan 8.380 nan 0.000 0.472 7 I N 2.556 123.105 120.570 -0.035 0.000 2.433 7 I HA 0.331 4.501 4.170 0.000 0.000 0.292 7 I C -2.231 173.848 176.117 -0.064 0.000 1.001 7 I CA -2.331 58.907 61.300 -0.105 0.000 1.119 7 I CB 2.282 40.151 38.000 -0.219 0.000 1.289 7 I HN 0.128 nan 8.210 nan 0.000 0.438 8 P HA 0.020 nan 4.420 nan 0.000 0.266 8 P C -0.163 177.114 177.300 -0.039 0.000 1.195 8 P CA 0.204 63.283 63.100 -0.035 0.000 0.768 8 P CB 0.821 32.505 31.700 -0.027 0.000 0.838 9 A N 2.374 125.169 122.820 -0.043 0.000 2.600 9 A HA 0.594 4.914 4.320 0.000 0.000 0.252 9 A C 0.826 178.364 177.584 -0.076 0.000 1.200 9 A CA 0.577 52.571 52.037 -0.071 0.000 0.981 9 A CB -0.417 18.515 19.000 -0.114 0.000 1.207 9 A HN 0.768 nan 8.150 nan 0.000 0.577 10 G N 0.222 108.985 108.800 -0.061 0.000 2.728 10 G HA2 -0.065 3.895 3.960 0.000 0.000 0.294 10 G HA3 -0.065 3.895 3.960 0.000 0.000 0.294 10 G C -3.133 171.687 174.900 -0.132 0.000 1.342 10 G CA -0.390 44.672 45.100 -0.064 0.000 0.866 10 G HN 0.367 nan 8.290 nan 0.000 0.534 11 P HA 0.426 nan 4.420 nan 0.000 0.276 11 P C -0.231 176.690 177.300 -0.633 0.000 1.235 11 P CA 0.025 62.851 63.100 -0.457 0.000 0.772 11 P CB 0.756 32.104 31.700 -0.586 0.000 0.871 12 L N 4.025 124.896 121.223 -0.586 0.000 2.305 12 L HA 0.342 4.682 4.340 0.000 0.000 0.284 12 L C 0.702 177.262 176.870 -0.516 0.000 1.013 12 L CA -0.572 53.954 54.840 -0.524 0.000 0.819 12 L CB 1.320 43.047 42.059 -0.553 0.000 1.227 12 L HN 0.459 nan 8.230 nan 0.000 0.417 13 W N 1.588 122.883 121.300 -0.009 0.000 3.139 13 W HA 0.097 4.757 4.660 0.000 0.000 0.260 13 W C 0.886 177.461 176.519 0.094 0.000 1.312 13 W CA -0.142 57.236 57.345 0.055 0.000 1.606 13 W CB 0.261 29.733 29.460 0.020 0.000 1.118 13 W HN 0.576 nan 8.180 nan 0.000 0.675 14 S N -1.937 113.876 115.700 0.189 0.000 2.595 14 S HA 0.116 4.586 4.470 0.000 0.000 0.270 14 S C 0.233 174.906 174.600 0.122 0.000 1.145 14 S CA -0.744 57.588 58.200 0.219 0.000 0.825 14 S CB 0.861 64.159 63.200 0.162 0.000 1.107 14 S HN 0.142 nan 8.310 nan 0.000 0.461 15 N N 0.576 119.473 118.700 0.328 0.000 2.223 15 N HA -0.158 4.583 4.740 0.000 0.000 0.185 15 N C 1.791 177.324 175.510 0.039 0.000 1.016 15 N CA 1.339 54.592 53.050 0.339 0.000 0.863 15 N CB -0.363 38.368 38.487 0.408 0.000 0.983 15 N HN 0.731 nan 8.380 nan 0.000 0.429 16 A N 1.385 124.231 122.820 0.043 0.000 1.865 16 A HA -0.213 4.107 4.320 0.000 0.000 0.217 16 A C 2.065 179.604 177.584 -0.074 0.000 1.191 16 A CA 1.678 53.717 52.037 0.003 0.000 0.623 16 A CB -0.819 18.198 19.000 0.027 0.000 0.826 16 A HN 0.598 nan 8.150 nan 0.000 0.444 17 E N -0.195 119.940 120.200 -0.108 0.000 2.072 17 E HA -0.092 4.259 4.350 0.000 0.000 0.191 17 E C 2.126 178.532 176.600 -0.323 0.000 0.985 17 E CA 1.020 57.324 56.400 -0.161 0.000 0.801 17 E CB -0.291 29.348 29.700 -0.103 0.000 0.750 17 E HN 0.504 nan 8.360 nan 0.000 0.452 18 A N 1.123 123.605 122.820 -0.562 0.000 1.883 18 A HA -0.231 4.089 4.320 0.000 0.000 0.217 18 A C 2.164 179.416 177.584 -0.553 0.000 1.186 18 A CA 1.599 53.103 52.037 -0.887 0.000 0.624 18 A CB -0.535 17.246 19.000 -2.032 0.000 0.822 18 A HN 0.286 nan 8.150 nan 0.000 0.444 19 Q N -0.461 119.189 119.800 -0.251 0.000 2.226 19 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 19 Q C 1.994 177.949 176.000 -0.074 0.000 0.975 19 Q CA 1.654 57.466 55.803 0.016 0.000 0.866 19 Q CB -0.321 28.473 28.738 0.092 0.000 0.915 19 Q HN 0.854 nan 8.270 nan 0.000 0.440 20 Q N -0.754 118.955 119.800 -0.151 0.000 2.250 20 Q HA 0.018 4.358 4.340 0.000 0.000 0.200 20 Q C 2.052 177.934 176.000 -0.198 0.000 0.941 20 Q CA 0.613 56.338 55.803 -0.130 0.000 0.872 20 Q CB 0.534 29.213 28.738 -0.098 0.000 0.965 20 Q HN 0.115 nan 8.270 nan 0.000 0.480 21 V N -0.114 119.625 119.914 -0.292 0.000 2.599 21 V HA -0.029 4.091 4.120 0.000 0.000 0.245 21 V C 2.132 177.961 176.094 -0.442 0.000 1.046 21 V CA 1.546 63.662 62.300 -0.308 0.000 1.065 21 V CB -0.699 30.951 31.823 -0.289 0.000 0.703 21 V HN 0.469 nan 8.190 nan 0.000 0.464 22 G N 1.350 109.678 108.800 -0.786 0.000 2.513 22 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 22 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 22 G C -0.262 174.179 174.900 -0.764 0.000 1.160 22 G CA 1.314 45.610 45.100 -1.341 0.000 0.767 22 G HN 0.487 nan 8.290 nan 0.000 0.571 23 P HA -0.028 nan 4.420 nan 0.000 0.218 23 P C 1.885 179.128 177.300 -0.094 0.000 1.149 23 P CA 1.101 64.148 63.100 -0.089 0.000 0.817 23 P CB 0.111 31.806 31.700 -0.008 0.000 0.785 24 K N -0.588 119.726 120.400 -0.143 0.000 2.103 24 K HA 0.021 4.341 4.320 0.000 0.000 0.204 24 K C 2.079 178.625 176.600 -0.090 0.000 1.052 24 K CA 1.076 57.297 56.287 -0.110 0.000 0.945 24 K CB -0.954 31.476 32.500 -0.118 0.000 0.722 24 K HN 0.267 nan 8.250 nan 0.000 0.443 25 I N 0.998 121.505 120.570 -0.104 0.000 2.353 25 I HA -0.208 3.962 4.170 0.000 0.000 0.248 25 I C 2.400 178.564 176.117 0.079 0.000 1.119 25 I CA 0.921 62.213 61.300 -0.012 0.000 1.417 25 I CB -0.342 37.623 38.000 -0.059 0.000 1.078 25 I HN 0.015 nan 8.210 nan 0.000 0.421 26 A N 0.876 123.709 122.820 0.021 0.000 1.902 26 A HA -0.177 4.144 4.320 0.000 0.000 0.217 26 A C 2.553 180.170 177.584 0.056 0.000 1.181 26 A CA 1.870 53.953 52.037 0.077 0.000 0.623 26 A CB -0.837 18.226 19.000 0.106 0.000 0.818 26 A HN 0.419 nan 8.150 nan 0.000 0.443 27 A N -0.131 122.689 122.820 -0.001 0.000 1.902 27 A HA 0.140 4.460 4.320 0.000 0.000 0.217 27 A C 2.451 179.973 177.584 -0.103 0.000 1.181 27 A CA 2.061 54.072 52.037 -0.044 0.000 0.623 27 A CB -0.975 17.985 19.000 -0.067 0.000 0.818 27 A HN 1.133 nan 8.150 nan 0.000 0.443 28 A N -1.809 120.936 122.820 -0.126 0.000 2.070 28 A HA -0.122 4.198 4.320 0.000 0.000 0.220 28 A C 1.590 178.923 177.584 -0.418 0.000 1.159 28 A CA 1.253 53.123 52.037 -0.277 0.000 0.656 28 A CB -0.587 18.251 19.000 -0.269 0.000 0.800 28 A HN 0.668 nan 8.150 nan 0.000 0.453 29 H N -0.980 118.055 119.070 -0.058 0.000 2.486 29 H HA 0.208 4.764 4.556 0.000 0.000 0.284 29 H C -0.275 175.060 175.328 0.012 0.000 1.103 29 H CA 0.146 56.191 56.048 -0.005 0.000 1.089 29 H CB 0.012 29.784 29.762 0.017 0.000 1.603 29 H HN 0.642 nan 8.280 nan 0.000 0.557 30 Q N 0.042 119.863 119.800 0.035 0.000 2.434 30 Q HA -0.159 4.182 4.340 0.000 0.000 0.299 30 Q C 0.475 176.515 176.000 0.066 0.000 1.286 30 Q CA 0.701 56.535 55.803 0.052 0.000 0.872 30 Q CB -1.162 27.634 28.738 0.097 0.000 1.193 30 Q HN 0.637 nan 8.270 nan 0.000 0.466 31 G N -0.321 108.515 108.800 0.060 0.000 3.105 31 G HA2 0.629 4.589 3.960 0.000 0.000 0.277 31 G HA3 0.629 4.589 3.960 0.000 0.000 0.277 31 G C -0.918 174.010 174.900 0.047 0.000 1.375 31 G CA -0.642 44.479 45.100 0.036 0.000 0.962 31 G HN 0.079 nan 8.290 nan 0.000 0.541 32 N N -0.225 118.499 118.700 0.041 0.000 2.354 32 N HA 0.309 5.049 4.740 0.000 0.000 0.287 32 N C -1.480 174.097 175.510 0.113 0.000 1.016 32 N CA -0.461 52.629 53.050 0.067 0.000 0.871 32 N CB 2.417 40.923 38.487 0.031 0.000 1.299 32 N HN 0.329 nan 8.380 nan 0.000 0.482 33 F N 2.373 122.316 119.950 -0.012 0.000 2.504 33 F HA 0.085 4.612 4.527 0.000 0.000 0.369 33 F C 1.841 177.643 175.800 0.003 0.000 1.082 33 F CA -0.242 57.754 58.000 -0.007 0.000 1.216 33 F CB 0.576 39.569 39.000 -0.011 0.000 1.108 33 F HN 0.502 nan 8.300 nan 0.000 0.554 34 T N 1.707 115.981 114.554 -0.467 0.000 3.088 34 T HA 0.271 4.622 4.350 0.000 0.000 0.259 34 T C 1.506 175.786 174.700 -0.701 0.000 1.122 34 T CA 0.606 62.438 62.100 -0.447 0.000 1.095 34 T CB -0.373 68.354 68.868 -0.235 0.000 0.930 34 T HN 1.442 nan 8.240 nan 0.000 0.508 35 G N 0.559 108.390 108.800 -1.616 0.000 2.213 35 G HA2 -0.190 3.771 3.960 0.000 0.000 0.236 35 G HA3 -0.190 3.771 3.960 0.000 0.000 0.236 35 G C -0.045 174.645 174.900 -0.351 0.000 0.991 35 G CA -0.202 44.265 45.100 -1.055 0.000 0.629 35 G HN 0.617 nan 8.290 nan 0.000 0.517 36 Q N 0.311 119.949 119.800 -0.269 0.000 2.261 36 Q HA 0.597 4.937 4.340 0.000 0.000 0.252 36 Q C 0.257 176.449 176.000 0.319 0.000 0.915 36 Q CA -0.104 55.721 55.803 0.037 0.000 0.915 36 Q CB 1.547 30.264 28.738 -0.034 0.000 1.204 36 Q HN 0.868 nan 8.270 nan 0.000 0.421 37 W N 0.196 121.549 121.300 0.088 0.000 2.989 37 W HA 0.642 5.301 4.660 -0.000 0.000 0.344 37 W C -1.794 174.748 176.519 0.040 0.000 1.233 37 W CA -0.697 56.714 57.345 0.110 0.000 1.187 37 W CB 1.077 30.647 29.460 0.183 0.000 1.443 37 W HN 0.538 nan 8.180 nan 0.000 0.573 38 T N 0.549 115.015 114.554 -0.147 0.000 2.893 38 T HA 0.350 4.701 4.350 0.000 0.000 0.337 38 T C -1.381 173.238 174.700 -0.135 0.000 1.587 38 T CA -0.142 61.666 62.100 -0.487 0.000 1.066 38 T CB 1.453 70.129 68.868 -0.320 0.000 1.414 38 T HN 0.533 nan 8.240 nan 0.000 0.488 39 T N 2.720 117.157 114.554 -0.195 0.000 2.832 39 T HA 0.385 4.735 4.350 0.000 0.000 0.296 39 T C 1.637 176.298 174.700 -0.066 0.000 0.968 39 T CA 0.002 62.075 62.100 -0.046 0.000 1.107 39 T CB 0.916 69.754 68.868 -0.050 0.000 0.916 39 T HN 0.680 nan 8.240 nan 0.000 0.517 40 V N 1.609 121.501 119.914 -0.038 0.000 3.523 40 V HA 0.395 4.515 4.120 0.000 0.000 0.255 40 V C 0.321 176.397 176.094 -0.031 0.000 1.226 40 V CA 0.044 62.323 62.300 -0.036 0.000 1.092 40 V CB 0.209 32.018 31.823 -0.023 0.000 0.817 40 V HN 0.510 nan 8.190 nan 0.000 0.458 41 V N 1.535 121.429 119.914 -0.033 0.000 2.462 41 V HA 0.457 4.578 4.120 0.000 0.000 0.288 41 V C -0.368 175.708 176.094 -0.030 0.000 1.020 41 V CA -0.518 61.768 62.300 -0.024 0.000 0.857 41 V CB 1.348 33.161 31.823 -0.017 0.000 1.013 41 V HN 0.371 nan 8.190 nan 0.000 0.431 42 E N 2.887 123.078 120.200 -0.014 0.000 2.652 42 E HA 0.074 4.424 4.350 0.000 0.000 0.255 42 E C 1.009 177.623 176.600 0.023 0.000 0.952 42 E CA 1.308 57.709 56.400 0.002 0.000 0.947 42 E CB 0.278 29.992 29.700 0.024 0.000 0.912 42 E HN 0.824 nan 8.360 nan 0.000 0.489 43 S N 1.458 117.170 115.700 0.020 0.000 3.270 43 S HA -0.299 4.172 4.470 0.000 0.000 0.293 43 S C 0.567 175.209 174.600 0.070 0.000 1.278 43 S CA 1.113 59.391 58.200 0.130 0.000 1.038 43 S CB -1.605 61.750 63.200 0.259 0.000 1.218 43 S HN 0.737 nan 8.310 nan 0.000 0.659 44 A N -1.673 121.114 122.820 -0.055 0.000 2.167 44 A HA 0.742 5.062 4.320 0.000 0.000 0.184 44 A C 0.086 177.625 177.584 -0.075 0.000 1.675 44 A CA 0.882 52.904 52.037 -0.024 0.000 1.215 44 A CB 0.604 19.615 19.000 0.019 0.000 1.427 44 A HN 0.627 nan 8.150 nan 0.000 0.457 45 M N 0.144 119.681 119.600 -0.104 0.000 2.365 45 M HA 0.642 5.123 4.480 0.000 0.000 0.288 45 M C -2.006 174.252 176.300 -0.071 0.000 1.152 45 M CA -0.148 55.102 55.300 -0.084 0.000 0.948 45 M CB 2.043 34.619 32.600 -0.039 0.000 1.729 45 M HN 0.009 nan 8.290 nan 0.000 0.487 46 S N 2.176 117.846 115.700 -0.049 0.000 2.570 46 S HA 0.962 5.432 4.470 0.000 0.000 0.286 46 S C -1.235 173.402 174.600 0.062 0.000 1.099 46 S CA -0.698 57.533 58.200 0.052 0.000 0.913 46 S CB 2.024 65.311 63.200 0.144 0.000 1.085 46 S HN 1.050 nan 8.310 nan 0.000 0.480 47 V N -0.597 119.394 119.914 0.127 0.000 3.001 47 V HA 0.988 5.108 4.120 0.000 0.000 0.314 47 V C -0.616 175.597 176.094 0.199 0.000 1.099 47 V CA -0.976 61.382 62.300 0.097 0.000 0.989 47 V CB 1.424 33.279 31.823 0.054 0.000 1.040 47 V HN 0.829 nan 8.190 nan 0.000 0.434 48 V N -0.285 119.719 119.914 0.149 0.000 2.540 48 V HA 0.643 4.763 4.120 0.000 0.000 0.302 48 V C -0.189 176.056 176.094 0.252 0.000 1.035 48 V CA -0.566 61.899 62.300 0.275 0.000 0.873 48 V CB 1.397 33.265 31.823 0.074 0.000 0.992 48 V HN 1.162 nan 8.190 nan 0.000 0.428 49 E N 2.941 123.325 120.200 0.306 0.000 2.324 49 E HA 0.492 4.842 4.350 0.000 0.000 0.271 49 E C -1.186 175.517 176.600 0.172 0.000 1.028 49 E CA -0.316 56.177 56.400 0.155 0.000 0.890 49 E CB 1.411 31.154 29.700 0.072 0.000 1.004 49 E HN 0.723 nan 8.360 nan 0.000 0.431 50 V N 4.821 124.782 119.914 0.078 0.000 2.588 50 V HA 0.192 4.312 4.120 0.000 0.000 0.304 50 V C -0.265 175.797 176.094 -0.054 0.000 1.042 50 V CA -0.808 61.523 62.300 0.052 0.000 0.877 50 V CB 1.667 33.510 31.823 0.033 0.000 0.996 50 V HN 0.748 nan 8.190 nan 0.000 0.425 51 E N 4.591 124.757 120.200 -0.057 0.000 2.152 51 E HA 0.535 4.886 4.350 0.000 0.000 0.285 51 E C -1.306 175.191 176.600 -0.171 0.000 1.043 51 E CA -0.346 55.980 56.400 -0.123 0.000 0.839 51 E CB 0.830 30.490 29.700 -0.067 0.000 1.069 51 E HN 0.567 nan 8.360 nan 0.000 0.399 52 L N 3.151 124.144 121.223 -0.383 0.000 2.322 52 L HA 0.370 4.711 4.340 0.000 0.000 0.269 52 L C 0.063 176.775 176.870 -0.263 0.000 1.012 52 L CA -1.212 53.401 54.840 -0.378 0.000 0.815 52 L CB 1.775 43.464 42.059 -0.616 0.000 1.295 52 L HN 0.455 nan 8.230 nan 0.000 0.438 53 Q N 0.606 120.391 119.800 -0.025 0.000 2.243 53 Q HA 0.203 4.543 4.340 0.000 0.000 0.252 53 Q C 0.870 177.025 176.000 0.259 0.000 0.909 53 Q CA -0.321 55.547 55.803 0.108 0.000 0.922 53 Q CB 2.270 31.068 28.738 0.100 0.000 1.215 53 Q HN 0.458 nan 8.270 nan 0.000 0.427 54 V N 1.232 121.322 119.914 0.293 0.000 2.407 54 V HA -0.180 3.940 4.120 0.000 0.000 0.248 54 V C 0.869 177.072 176.094 0.182 0.000 1.055 54 V CA 1.741 64.201 62.300 0.267 0.000 1.049 54 V CB -0.132 31.777 31.823 0.143 0.000 0.662 54 V HN 0.709 nan 8.190 nan 0.000 0.455 55 E N 0.576 120.863 120.200 0.146 0.000 2.241 55 E HA 0.239 4.590 4.350 0.000 0.000 0.263 55 E C -1.002 175.672 176.600 0.123 0.000 0.882 55 E CA -0.595 55.878 56.400 0.121 0.000 0.769 55 E CB 0.894 30.647 29.700 0.089 0.000 1.185 55 E HN 0.328 nan 8.360 nan 0.000 0.415 56 N N 2.789 121.574 118.700 0.141 0.000 2.488 56 N HA 0.186 4.926 4.740 0.000 0.000 0.274 56 N C -0.309 175.277 175.510 0.126 0.000 1.111 56 N CA 0.132 53.271 53.050 0.149 0.000 0.974 56 N CB 1.663 40.269 38.487 0.198 0.000 1.089 56 N HN 0.551 nan 8.380 nan 0.000 0.465 57 T N -1.569 113.051 114.554 0.110 0.000 2.940 57 T HA 0.910 5.261 4.350 0.000 0.000 0.288 57 T C 0.368 175.112 174.700 0.074 0.000 1.045 57 T CA -0.802 61.345 62.100 0.078 0.000 1.018 57 T CB 2.182 71.084 68.868 0.057 0.000 1.151 57 T HN 0.610 nan 8.240 nan 0.000 0.529 58 G N -0.318 108.496 108.800 0.024 0.000 2.368 58 G HA2 0.272 4.232 3.960 0.000 0.000 0.302 58 G HA3 0.272 4.232 3.960 0.000 0.000 0.302 58 G C 0.024 174.854 174.900 -0.116 0.000 1.329 58 G CA -0.319 44.772 45.100 -0.015 0.000 0.935 58 G HN 1.438 nan 8.290 nan 0.000 0.590 59 I N -2.169 118.246 120.570 -0.258 0.000 3.956 59 I HA 0.427 4.597 4.170 0.000 0.000 0.333 59 I C 0.412 176.196 176.117 -0.555 0.000 1.302 59 I CA -0.202 60.864 61.300 -0.389 0.000 1.122 59 I CB -0.091 37.646 38.000 -0.438 0.000 1.013 59 I HN 0.330 nan 8.210 nan 0.000 0.405 60 H N 1.999 120.827 119.070 -0.404 0.000 2.533 60 H HA 0.673 5.229 4.556 0.000 0.000 0.343 60 H C -0.735 174.247 175.328 -0.576 0.000 1.160 60 H CA -0.679 55.002 56.048 -0.611 0.000 1.218 60 H CB 1.368 30.421 29.762 -1.181 0.000 1.566 60 H HN 0.307 nan 8.280 nan 0.000 0.522 61 E N 1.011 121.137 120.200 -0.123 0.000 2.408 61 E HA 0.555 4.905 4.350 0.000 0.000 0.275 61 E C -1.737 175.108 176.600 0.408 0.000 0.935 61 E CA -1.110 55.371 56.400 0.134 0.000 0.775 61 E CB 2.300 32.051 29.700 0.086 0.000 1.277 61 E HN 0.388 nan 8.360 nan 0.000 0.455 62 F N 0.931 121.084 119.950 0.339 0.000 2.588 62 F HA 0.492 5.019 4.527 0.000 0.000 0.318 62 F C -1.483 174.477 175.800 0.267 0.000 1.155 62 F CA -0.634 57.559 58.000 0.321 0.000 0.967 62 F CB 1.804 41.040 39.000 0.394 0.000 1.236 62 F HN 0.445 nan 8.300 nan 0.000 0.455 63 K N 3.698 123.812 120.400 -0.477 0.000 2.164 63 K HA 0.740 5.061 4.320 0.000 0.000 0.258 63 K C -0.787 175.418 176.600 -0.660 0.000 0.951 63 K CA -0.838 55.208 56.287 -0.401 0.000 0.844 63 K CB 2.187 34.546 32.500 -0.235 0.000 1.099 63 K HN 0.705 nan 8.250 nan 0.000 0.435 64 T N 0.545 114.886 114.554 -0.355 0.000 2.749 64 T HA 0.181 4.532 4.350 0.000 0.000 0.310 64 T C -1.917 172.703 174.700 -0.132 0.000 1.496 64 T CA -0.847 61.108 62.100 -0.241 0.000 1.006 64 T CB 1.291 70.104 68.868 -0.091 0.000 1.457 64 T HN 0.430 nan 8.240 nan 0.000 0.497 65 D N 1.559 121.911 120.400 -0.080 0.000 2.168 65 D HA 0.597 5.238 4.640 0.000 0.000 0.246 65 D C -0.027 176.224 176.300 -0.082 0.000 1.050 65 D CA -0.048 53.914 54.000 -0.064 0.000 0.857 65 D CB 1.752 42.535 40.800 -0.028 0.000 1.169 65 D HN 0.564 nan 8.370 nan 0.000 0.453 66 V N -1.246 118.579 119.914 -0.148 0.000 3.130 66 V HA 0.530 4.651 4.120 0.000 0.000 0.310 66 V C -0.051 175.993 176.094 -0.083 0.000 1.158 66 V CA -1.188 60.989 62.300 -0.205 0.000 1.029 66 V CB 1.408 32.801 31.823 -0.717 0.000 1.057 66 V HN 0.377 nan 8.190 nan 0.000 0.436 67 L N 1.867 123.120 121.223 0.050 0.000 2.485 67 L HA 0.464 4.804 4.340 0.000 0.000 0.275 67 L C 1.105 178.054 176.870 0.131 0.000 1.207 67 L CA 0.687 55.588 54.840 0.102 0.000 0.855 67 L CB 1.018 43.160 42.059 0.138 0.000 1.114 67 L HN 1.031 nan 8.230 nan 0.000 0.485 68 A N 2.065 124.923 122.820 0.063 0.000 2.600 68 A HA 0.542 4.862 4.320 0.000 0.000 0.252 68 A C 0.704 178.273 177.584 -0.025 0.000 1.200 68 A CA 0.322 52.374 52.037 0.024 0.000 0.981 68 A CB 0.257 19.231 19.000 -0.044 0.000 1.207 68 A HN 1.028 nan 8.150 nan 0.000 0.577 69 G N 0.348 109.141 108.800 -0.012 0.000 2.828 69 G HA2 -0.088 3.872 3.960 0.000 0.000 0.463 69 G HA3 -0.088 3.872 3.960 0.000 0.000 0.463 69 G C -3.083 171.748 174.900 -0.115 0.000 1.394 69 G CA -0.378 44.699 45.100 -0.039 0.000 0.862 69 G HN 0.354 nan 8.290 nan 0.000 0.540 70 P HA 0.445 nan 4.420 nan 0.000 0.276 70 P C -0.230 176.710 177.300 -0.601 0.000 1.235 70 P CA -0.016 62.833 63.100 -0.418 0.000 0.772 70 P CB 0.801 32.215 31.700 -0.477 0.000 0.871 71 L N 3.824 124.679 121.223 -0.613 0.000 2.313 71 L HA 0.364 4.704 4.340 0.000 0.000 0.283 71 L C 0.672 177.192 176.870 -0.584 0.000 1.013 71 L CA -0.576 53.913 54.840 -0.584 0.000 0.816 71 L CB 1.577 43.228 42.059 -0.681 0.000 1.236 71 L HN 0.451 nan 8.230 nan 0.000 0.419 72 W N 1.469 122.747 121.300 -0.036 0.000 3.139 72 W HA 0.110 4.772 4.660 0.003 0.000 0.260 72 W C 0.877 177.451 176.519 0.093 0.000 1.312 72 W CA -0.120 57.252 57.345 0.045 0.000 1.606 72 W CB 0.361 29.830 29.460 0.016 0.000 1.118 72 W HN 0.588 nan 8.180 nan 0.000 0.675 73 S N -1.810 114.007 115.700 0.195 0.000 2.595 73 S HA 0.136 4.606 4.470 0.000 0.000 0.270 73 S C 0.041 174.758 174.600 0.194 0.000 1.145 73 S CA -0.565 57.781 58.200 0.244 0.000 0.825 73 S CB 1.001 64.308 63.200 0.180 0.000 1.107 73 S HN -0.036 nan 8.310 nan 0.000 0.461 74 N N 1.033 119.959 118.700 0.377 0.000 2.188 74 N HA -0.146 4.594 4.740 0.000 0.000 0.184 74 N C 1.270 176.857 175.510 0.128 0.000 1.018 74 N CA 2.004 55.304 53.050 0.416 0.000 0.858 74 N CB -0.274 38.467 38.487 0.424 0.000 0.989 74 N HN 0.698 nan 8.380 nan 0.000 0.426 75 D N 0.313 120.772 120.400 0.099 0.000 2.123 75 D HA -0.228 4.412 4.640 0.000 0.000 0.196 75 D C 1.562 177.850 176.300 -0.020 0.000 0.992 75 D CA 1.066 55.094 54.000 0.047 0.000 0.833 75 D CB -0.081 40.751 40.800 0.053 0.000 0.954 75 D HN 0.553 nan 8.370 nan 0.000 0.455 76 E N -0.113 120.053 120.200 -0.057 0.000 2.072 76 E HA -0.116 4.234 4.350 0.000 0.000 0.190 76 E C 2.076 178.516 176.600 -0.267 0.000 0.982 76 E CA 0.902 57.231 56.400 -0.118 0.000 0.803 76 E CB -0.081 29.574 29.700 -0.076 0.000 0.755 76 E HN 0.272 nan 8.360 nan 0.000 0.453 77 A N 0.939 123.479 122.820 -0.466 0.000 1.902 77 A HA -0.199 4.121 4.320 0.000 0.000 0.217 77 A C 2.140 179.469 177.584 -0.426 0.000 1.181 77 A CA 1.333 52.912 52.037 -0.763 0.000 0.623 77 A CB -0.430 17.532 19.000 -1.730 0.000 0.818 77 A HN 0.245 nan 8.150 nan 0.000 0.443 78 Q N -0.342 119.382 119.800 -0.126 0.000 2.224 78 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 78 Q C 1.955 177.956 176.000 0.001 0.000 0.970 78 Q CA 1.705 57.566 55.803 0.096 0.000 0.865 78 Q CB -0.303 28.516 28.738 0.135 0.000 0.922 78 Q HN 0.836 nan 8.270 nan 0.000 0.445 79 K N 0.444 120.796 120.400 -0.079 0.000 2.044 79 K HA -0.001 4.319 4.320 0.000 0.000 0.204 79 K C 1.951 178.475 176.600 -0.127 0.000 1.049 79 K CA 0.551 56.794 56.287 -0.073 0.000 0.945 79 K CB 0.117 32.580 32.500 -0.061 0.000 0.724 79 K HN 0.127 nan 8.250 nan 0.000 0.440 80 L N 0.080 121.177 121.223 -0.211 0.000 2.375 80 L HA 0.097 4.437 4.340 0.000 0.000 0.215 80 L C 2.457 179.105 176.870 -0.369 0.000 1.108 80 L CA 0.545 55.242 54.840 -0.239 0.000 0.830 80 L CB -0.493 41.428 42.059 -0.230 0.000 0.959 80 L HN 0.385 nan 8.230 nan 0.000 0.457 81 G N 1.813 110.225 108.800 -0.646 0.000 2.574 81 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 81 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 81 G C -0.670 173.821 174.900 -0.682 0.000 1.173 81 G CA 1.026 45.352 45.100 -1.291 0.000 0.772 81 G HN 0.302 nan 8.290 nan 0.000 0.585 82 P HA -0.089 nan 4.420 nan 0.000 0.215 82 P C 1.960 179.242 177.300 -0.030 0.000 1.153 82 P CA 1.472 64.573 63.100 0.002 0.000 0.853 82 P CB -0.058 31.675 31.700 0.056 0.000 0.788 83 Q N -1.073 118.681 119.800 -0.077 0.000 2.083 83 Q HA -0.057 4.284 4.340 0.000 0.000 0.198 83 Q C 2.200 178.177 176.000 -0.038 0.000 0.969 83 Q CA 1.052 56.825 55.803 -0.051 0.000 0.838 83 Q CB -0.501 28.198 28.738 -0.063 0.000 0.900 83 Q HN 0.284 nan 8.270 nan 0.000 0.436 84 I N 0.763 121.286 120.570 -0.078 0.000 2.226 84 I HA -0.255 3.916 4.170 0.000 0.000 0.245 84 I C 2.399 178.592 176.117 0.127 0.000 1.100 84 I CA 0.904 62.200 61.300 -0.007 0.000 1.374 84 I CB -0.373 37.584 38.000 -0.073 0.000 1.057 84 I HN 0.158 nan 8.210 nan 0.000 0.413 85 A N 0.775 123.630 122.820 0.058 0.000 1.933 85 A HA -0.142 4.179 4.320 0.000 0.000 0.218 85 A C 2.529 180.208 177.584 0.160 0.000 1.175 85 A CA 1.756 53.868 52.037 0.125 0.000 0.628 85 A CB -0.714 18.352 19.000 0.111 0.000 0.814 85 A HN 0.433 nan 8.150 nan 0.000 0.444 86 A N 0.329 123.212 122.820 0.105 0.000 1.969 86 A HA -0.060 4.260 4.320 0.000 0.000 0.218 86 A C 2.395 180.049 177.584 0.116 0.000 1.169 86 A CA 2.032 54.130 52.037 0.102 0.000 0.635 86 A CB -0.889 18.143 19.000 0.053 0.000 0.810 86 A HN 1.052 nan 8.150 nan 0.000 0.445 87 S N -2.069 113.681 115.700 0.083 0.000 2.547 87 S HA -0.077 4.394 4.470 0.000 0.000 0.235 87 S C 1.189 175.764 174.600 -0.042 0.000 0.980 87 S CA 0.956 59.155 58.200 -0.002 0.000 0.941 87 S CB -0.614 62.531 63.200 -0.092 0.000 0.763 87 S HN 0.588 nan 8.310 nan 0.000 0.532 88 Y N 1.195 121.552 120.300 0.095 0.000 2.467 88 Y HA 0.427 4.977 4.550 -0.000 0.000 0.250 88 Y C 1.628 177.655 175.900 0.212 0.000 1.155 88 Y CA -0.234 57.956 58.100 0.150 0.000 1.249 88 Y CB 0.402 38.915 38.460 0.089 0.000 1.146 88 Y HN 0.367 nan 8.280 nan 0.000 0.524 89 G N 0.791 109.772 108.800 0.301 0.000 2.246 89 G HA2 -0.036 3.925 3.960 0.000 0.000 0.273 89 G HA3 -0.036 3.925 3.960 0.000 0.000 0.273 89 G C 0.045 175.103 174.900 0.263 0.000 1.055 89 G CA 0.282 45.557 45.100 0.292 0.000 0.851 89 G HN 0.680 nan 8.290 nan 0.000 0.500 90 A N -1.241 121.669 122.820 0.150 0.000 2.535 90 A HA 0.912 5.232 4.320 0.000 0.000 0.296 90 A C -0.366 177.245 177.584 0.045 0.000 1.248 90 A CA -0.470 51.582 52.037 0.025 0.000 0.686 90 A CB 1.034 19.830 19.000 -0.340 0.000 1.315 90 A HN 0.363 nan 8.150 nan 0.000 0.460 91 E N -0.527 119.684 120.200 0.018 0.000 2.212 91 E HA 0.498 4.849 4.350 0.000 0.000 0.270 91 E C -1.670 174.989 176.600 0.098 0.000 0.956 91 E CA -0.549 55.891 56.400 0.066 0.000 0.825 91 E CB 2.097 31.828 29.700 0.051 0.000 1.167 91 E HN 0.437 nan 8.360 nan 0.000 0.400 92 F N 1.838 121.768 119.950 -0.034 0.000 2.411 92 F HA 0.141 4.668 4.527 0.001 0.000 0.350 92 F C 1.258 177.044 175.800 -0.023 0.000 1.114 92 F CA -0.552 57.426 58.000 -0.036 0.000 1.135 92 F CB 1.088 40.073 39.000 -0.025 0.000 1.120 92 F HN 0.426 nan 8.300 nan 0.000 0.495 93 T N 1.260 115.543 114.554 -0.451 0.000 3.067 93 T HA 0.286 4.636 4.350 0.000 0.000 0.261 93 T C 1.434 175.711 174.700 -0.705 0.000 1.110 93 T CA 0.676 62.509 62.100 -0.445 0.000 1.113 93 T CB -0.266 68.441 68.868 -0.268 0.000 0.917 93 T HN 1.419 nan 8.240 nan 0.000 0.499 94 G N 0.456 108.291 108.800 -1.608 0.000 2.238 94 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 94 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 94 G C -0.080 174.557 174.900 -0.440 0.000 0.996 94 G CA -0.295 44.122 45.100 -1.138 0.000 0.632 94 G HN 0.603 nan 8.290 nan 0.000 0.503 95 Q N 0.265 119.871 119.800 -0.323 0.000 2.235 95 Q HA 0.640 4.981 4.340 0.000 0.000 0.250 95 Q C 0.210 176.396 176.000 0.310 0.000 0.909 95 Q CA -0.168 55.641 55.803 0.009 0.000 0.910 95 Q CB 1.714 30.410 28.738 -0.070 0.000 1.223 95 Q HN 0.900 nan 8.270 nan 0.000 0.432 96 W N 1.122 122.467 121.300 0.075 0.000 3.057 96 W HA 0.629 5.288 4.660 -0.001 0.000 0.328 96 W C -1.589 174.946 176.519 0.028 0.000 1.232 96 W CA -0.884 56.518 57.345 0.095 0.000 1.187 96 W CB 0.873 30.437 29.460 0.173 0.000 1.417 96 W HN 0.722 nan 8.180 nan 0.000 0.569 97 R N 0.314 120.774 120.500 -0.067 0.000 2.664 97 R HA 0.550 4.890 4.340 0.000 0.000 0.266 97 R C -1.540 174.733 176.300 -0.046 0.000 1.046 97 R CA -0.704 55.158 56.100 -0.396 0.000 0.885 97 R CB 1.528 31.655 30.300 -0.289 0.000 1.254 97 R HN 0.288 nan 8.270 nan 0.000 0.465 98 T N 2.785 117.273 114.554 -0.109 0.000 2.817 98 T HA 0.270 4.620 4.350 0.000 0.000 0.293 98 T C 1.290 175.970 174.700 -0.034 0.000 0.964 98 T CA -0.572 61.532 62.100 0.007 0.000 1.085 98 T CB 0.605 69.473 68.868 -0.001 0.000 0.921 98 T HN 0.615 nan 8.240 nan 0.000 0.502 99 I N 0.901 121.463 120.570 -0.013 0.000 3.265 99 I HA 0.366 4.536 4.170 0.000 0.000 0.282 99 I C -0.104 176.006 176.117 -0.013 0.000 1.207 99 I CA 0.069 61.360 61.300 -0.016 0.000 1.449 99 I CB 0.480 38.478 38.000 -0.004 0.000 1.121 99 I HN 0.194 nan 8.210 nan 0.000 0.442 100 V N 2.462 122.367 119.914 -0.014 0.000 2.462 100 V HA 0.258 4.378 4.120 0.000 0.000 0.288 100 V C -0.472 175.616 176.094 -0.011 0.000 1.020 100 V CA -0.560 61.737 62.300 -0.006 0.000 0.857 100 V CB 1.314 33.139 31.823 0.003 0.000 1.013 100 V HN 0.196 nan 8.190 nan 0.000 0.431 101 E N 3.460 123.662 120.200 0.003 0.000 2.652 101 E HA 0.285 4.636 4.350 0.000 0.000 0.255 101 E C 1.378 178.008 176.600 0.050 0.000 0.952 101 E CA 1.749 58.162 56.400 0.021 0.000 0.947 101 E CB 0.319 30.045 29.700 0.044 0.000 0.912 101 E HN 1.121 nan 8.360 nan 0.000 0.489 102 G N 2.398 111.227 108.800 0.049 0.000 2.189 102 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 102 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 102 G C 0.682 175.657 174.900 0.124 0.000 0.975 102 G CA 0.477 45.696 45.100 0.198 0.000 0.644 102 G HN 0.509 nan 8.290 nan 0.000 0.537 103 V N -1.650 118.259 119.914 -0.008 0.000 3.159 103 V HA 0.679 4.800 4.120 0.000 0.000 0.234 103 V C 0.303 176.369 176.094 -0.046 0.000 1.313 103 V CA 1.738 64.042 62.300 0.007 0.000 1.271 103 V CB 0.847 32.686 31.823 0.028 0.000 1.053 103 V HN 0.475 nan 8.190 nan 0.000 0.476 104 M N -0.357 119.198 119.600 -0.075 0.000 2.414 104 M HA 0.647 5.127 4.480 0.000 0.000 0.287 104 M C -1.469 174.800 176.300 -0.051 0.000 1.181 104 M CA 0.011 55.274 55.300 -0.062 0.000 0.933 104 M CB 2.282 34.874 32.600 -0.013 0.000 1.732 104 M HN 0.041 nan 8.290 nan 0.000 0.486 105 S N 1.564 117.245 115.700 -0.032 0.000 2.671 105 S HA 0.990 5.460 4.470 0.000 0.000 0.299 105 S C -1.306 173.337 174.600 0.071 0.000 1.116 105 S CA -0.577 57.657 58.200 0.057 0.000 0.912 105 S CB 2.051 65.327 63.200 0.127 0.000 1.130 105 S HN 1.169 nan 8.310 nan 0.000 0.501 106 V N -0.571 119.423 119.914 0.134 0.000 3.007 106 V HA 0.834 4.955 4.120 0.000 0.000 0.311 106 V C -0.896 175.305 176.094 0.179 0.000 1.120 106 V CA -1.106 61.252 62.300 0.097 0.000 0.980 106 V CB 1.262 33.117 31.823 0.052 0.000 1.033 106 V HN 0.968 nan 8.190 nan 0.000 0.429 107 I N -0.069 120.572 120.570 0.118 0.000 2.693 107 I HA 0.658 4.828 4.170 0.000 0.000 0.303 107 I C -0.397 175.812 176.117 0.154 0.000 1.025 107 I CA -0.811 60.633 61.300 0.241 0.000 1.086 107 I CB 2.052 40.138 38.000 0.144 0.000 1.268 107 I HN 0.906 nan 8.210 nan 0.000 0.440 108 Q N 5.398 125.325 119.800 0.212 0.000 2.274 108 Q HA 0.569 4.909 4.340 0.000 0.000 0.256 108 Q C -0.973 175.049 176.000 0.038 0.000 0.927 108 Q CA -0.665 55.163 55.803 0.041 0.000 0.939 108 Q CB 1.354 30.080 28.738 -0.020 0.000 1.201 108 Q HN 0.764 nan 8.270 nan 0.000 0.426 109 I N 0.097 120.614 120.570 -0.088 0.000 2.797 109 I HA 0.627 4.798 4.170 0.000 0.000 0.307 109 I C -1.083 174.914 176.117 -0.199 0.000 1.033 109 I CA -1.119 60.098 61.300 -0.138 0.000 1.071 109 I CB 2.005 39.827 38.000 -0.297 0.000 1.255 109 I HN 0.457 nan 8.210 nan 0.000 0.445 110 K N 3.715 124.016 120.400 -0.166 0.000 2.450 110 K HA 0.418 4.738 4.320 0.000 0.000 0.257 110 K C -1.843 174.740 176.600 -0.027 0.000 0.953 110 K CA -0.532 55.708 56.287 -0.079 0.000 0.844 110 K CB 1.149 33.633 32.500 -0.027 0.000 1.103 110 K HN 0.660 nan 8.250 nan 0.000 0.429 111 Y N 1.259 121.674 120.300 0.191 0.000 2.307 111 Y HA 0.232 4.783 4.550 0.000 0.000 0.324 111 Y C 0.502 176.578 175.900 0.293 0.000 1.238 111 Y CA -0.050 58.212 58.100 0.270 0.000 1.280 111 Y CB 1.961 40.639 38.460 0.363 0.000 1.248 111 Y HN 0.397 nan 8.280 nan 0.000 0.508 112 T N 4.886 119.712 114.554 0.453 0.000 2.881 112 T HA 0.550 4.901 4.350 0.000 0.000 0.291 112 T C -1.204 173.709 174.700 0.356 0.000 0.990 112 T CA -0.612 61.653 62.100 0.275 0.000 0.976 112 T CB 0.239 69.198 68.868 0.152 0.000 0.970 112 T HN 0.483 nan 8.240 nan 0.000 0.438 113 F N 0.000 120.060 119.950 0.183 0.000 2.286 113 F HA 0.000 4.527 4.527 0.000 0.000 0.279 113 F CA 0.000 58.093 58.000 0.155 0.000 1.383 113 F CB 0.000 39.055 39.000 0.091 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574