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 2xzn_1_I DATA FIRST_RESID 3 DATA SEQUENCE QQKPQLVQTF GRKKNAVAVA SVRPGKGLLK VNGSPIDMIN PQILQAKIYE DATA SEQUENCE PILLLGQQKF ANLDIRIRVR GSGYTSQVYA IRQALSKGIV AYHAKYVDEN DATA SEQUENCE SKREIKEQLM QYDRSLLVAD PRRMEPKKCG GRGARSKMQK AYR 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.003 176.000 0.006 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 3 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 4 Q N 0.568 120.372 119.800 0.007 0.000 2.878 4 Q HA 0.573 4.913 4.340 0.000 0.000 0.341 4 Q C -1.621 174.387 176.000 0.013 0.000 0.824 4 Q CA -1.034 54.775 55.803 0.011 0.000 0.811 4 Q CB 1.894 30.639 28.738 0.012 0.000 1.364 4 Q HN 0.536 nan 8.270 nan 0.000 0.514 5 K N -1.019 119.393 120.400 0.020 0.000 2.895 5 K HA 0.121 4.441 4.320 0.000 0.000 0.161 5 K C -2.671 173.956 176.600 0.044 0.000 1.587 5 K CA -0.701 55.602 56.287 0.027 0.000 0.644 5 K CB -0.842 31.667 32.500 0.016 0.000 1.239 5 K HN 0.477 nan 8.250 nan 0.000 0.381 6 P HA -0.152 nan 4.420 nan 0.000 0.269 6 P C -0.671 176.688 177.300 0.097 0.000 1.205 6 P CA 0.193 63.327 63.100 0.057 0.000 0.780 6 P CB 0.703 32.427 31.700 0.040 0.000 0.858 7 Q N 1.008 120.874 119.800 0.109 0.000 2.835 7 Q HA 0.377 4.717 4.340 0.000 0.000 0.235 7 Q C -0.979 175.017 176.000 -0.007 0.000 1.313 7 Q CA -0.485 55.432 55.803 0.190 0.000 1.053 7 Q CB -0.405 28.455 28.738 0.204 0.000 1.443 7 Q HN 0.362 nan 8.270 nan 0.000 0.576 8 L N 2.138 123.331 121.223 -0.051 0.000 2.350 8 L HA 0.692 5.032 4.340 0.000 0.000 0.260 8 L C -1.612 175.136 176.870 -0.203 0.000 1.015 8 L CA -0.882 53.879 54.840 -0.131 0.000 0.821 8 L CB 2.455 44.500 42.059 -0.023 0.000 1.370 8 L HN 0.147 nan 8.230 nan 0.000 0.416 9 V N 2.783 122.597 119.914 -0.168 0.000 2.680 9 V HA 0.599 4.719 4.120 0.000 0.000 0.309 9 V C -0.966 175.116 176.094 -0.020 0.000 1.052 9 V CA -0.625 61.606 62.300 -0.114 0.000 0.908 9 V CB 1.880 33.621 31.823 -0.137 0.000 1.001 9 V HN 0.709 nan 8.190 nan 0.000 0.431 10 Q N 2.301 122.108 119.800 0.011 0.000 2.401 10 Q HA 0.486 4.826 4.340 0.000 0.000 0.260 10 Q C -0.640 175.394 176.000 0.056 0.000 1.034 10 Q CA -0.148 55.681 55.803 0.042 0.000 0.737 10 Q CB 2.054 30.827 28.738 0.059 0.000 1.227 10 Q HN 0.740 nan 8.270 nan 0.000 0.488 11 T N 2.956 117.536 114.554 0.042 0.000 2.885 11 T HA 0.746 5.097 4.350 0.000 0.000 0.285 11 T C -0.936 173.804 174.700 0.066 0.000 1.019 11 T CA -0.428 61.667 62.100 -0.007 0.000 1.010 11 T CB 0.540 69.374 68.868 -0.055 0.000 1.022 11 T HN 0.386 nan 8.240 nan 0.000 0.466 12 F N 0.260 120.222 119.950 0.019 0.000 2.577 12 F HA 0.918 5.445 4.527 0.000 0.000 0.318 12 F C -0.142 175.672 175.800 0.022 0.000 1.065 12 F CA -1.297 56.713 58.000 0.017 0.000 0.929 12 F CB 1.177 40.186 39.000 0.015 0.000 1.237 12 F HN 0.646 nan 8.300 nan 0.000 0.468 13 G N 1.931 110.924 108.800 0.322 0.000 2.563 13 G HA2 0.699 4.659 3.960 0.000 0.000 0.302 13 G HA3 0.699 4.659 3.960 0.000 0.000 0.302 13 G C -2.077 172.986 174.900 0.273 0.000 1.301 13 G CA -1.232 44.004 45.100 0.226 0.000 0.965 13 G HN 0.935 nan 8.290 nan 0.000 0.480 14 R N 0.467 121.101 120.500 0.224 0.000 2.643 14 R HA 0.600 4.940 4.340 0.000 0.000 0.269 14 R C -1.792 174.577 176.300 0.114 0.000 1.037 14 R CA -0.819 55.373 56.100 0.154 0.000 0.894 14 R CB 2.197 32.580 30.300 0.139 0.000 1.238 14 R HN 0.450 nan 8.270 nan 0.000 0.459 15 K N 3.299 123.748 120.400 0.082 0.000 2.616 15 K HA 0.088 4.408 4.320 0.000 0.000 0.255 15 K C -1.335 175.282 176.600 0.029 0.000 0.995 15 K CA -0.437 55.881 56.287 0.052 0.000 0.860 15 K CB 1.210 33.757 32.500 0.078 0.000 1.264 15 K HN 0.742 nan 8.250 nan 0.000 0.451 16 K N 4.553 124.958 120.400 0.007 0.000 4.116 16 K HA -0.305 4.015 4.320 0.000 0.000 0.277 16 K C -0.213 176.389 176.600 0.004 0.000 0.835 16 K CA 1.505 57.792 56.287 -0.000 0.000 0.740 16 K CB -1.172 31.322 32.500 -0.010 0.000 1.714 16 K HN 0.899 nan 8.250 nan 0.000 0.433 17 N N -2.444 116.258 118.700 0.003 0.000 2.921 17 N HA -0.193 4.547 4.740 0.000 0.000 0.205 17 N C 0.147 175.659 175.510 0.004 0.000 0.945 17 N CA 1.739 54.786 53.050 -0.003 0.000 1.048 17 N CB -1.374 37.107 38.487 -0.010 0.000 0.981 17 N HN 0.903 nan 8.380 nan 0.000 0.590 18 A N 1.480 124.313 122.820 0.022 0.000 2.491 18 A HA 0.465 4.785 4.320 0.000 0.000 0.261 18 A C 0.415 178.025 177.584 0.044 0.000 1.101 18 A CA 0.247 52.305 52.037 0.034 0.000 0.772 18 A CB 0.551 19.589 19.000 0.064 0.000 1.043 18 A HN 0.064 nan 8.150 nan 0.000 0.501 19 V N 2.640 122.572 119.914 0.031 0.000 2.409 19 V HA 0.584 4.704 4.120 0.000 0.000 0.291 19 V C 0.369 176.496 176.094 0.055 0.000 1.020 19 V CA -0.121 62.202 62.300 0.038 0.000 0.848 19 V CB 1.515 33.336 31.823 -0.004 0.000 0.990 19 V HN 1.119 nan 8.190 nan 0.000 0.430 20 A N 5.356 128.235 122.820 0.099 0.000 2.273 20 A HA 0.706 5.026 4.320 0.000 0.000 0.320 20 A C -0.484 177.166 177.584 0.111 0.000 1.358 20 A CA -0.437 51.654 52.037 0.090 0.000 0.910 20 A CB 0.779 19.831 19.000 0.086 0.000 1.159 20 A HN 0.665 nan 8.150 nan 0.000 0.526 21 V N 2.574 122.531 119.914 0.073 0.000 2.372 21 V HA 0.481 4.601 4.120 0.000 0.000 0.261 21 V C 0.675 176.802 176.094 0.054 0.000 1.055 21 V CA 0.154 62.498 62.300 0.074 0.000 0.930 21 V CB 0.528 32.377 31.823 0.044 0.000 1.031 21 V HN 0.962 nan 8.190 nan 0.000 0.479 22 A N 4.517 127.373 122.820 0.061 0.000 2.273 22 A HA 0.736 5.056 4.320 0.000 0.000 0.315 22 A C 0.251 177.851 177.584 0.026 0.000 1.256 22 A CA -0.478 51.577 52.037 0.031 0.000 0.851 22 A CB 0.935 19.947 19.000 0.020 0.000 1.172 22 A HN 0.875 nan 8.150 nan 0.000 0.508 23 S N 1.490 117.199 115.700 0.015 0.000 2.437 23 S HA 0.668 5.138 4.470 0.000 0.000 0.305 23 S C -0.485 174.117 174.600 0.003 0.000 1.109 23 S CA -0.609 57.598 58.200 0.011 0.000 1.099 23 S CB 1.266 64.472 63.200 0.011 0.000 1.004 23 S HN 0.758 nan 8.310 nan 0.000 0.475 24 V N 3.599 123.517 119.914 0.008 0.000 2.378 24 V HA 0.608 4.728 4.120 0.000 0.000 0.288 24 V C 0.113 176.227 176.094 0.034 0.000 1.016 24 V CA -0.654 61.654 62.300 0.013 0.000 0.840 24 V CB 0.828 32.689 31.823 0.063 0.000 0.994 24 V HN 0.948 nan 8.190 nan 0.000 0.431 25 R N 5.122 125.623 120.500 0.001 0.000 2.807 25 R HA 0.617 4.957 4.340 0.000 0.000 0.276 25 R C -2.833 173.451 176.300 -0.027 0.000 0.979 25 R CA -2.129 53.986 56.100 0.026 0.000 0.928 25 R CB 3.104 33.410 30.300 0.010 0.000 1.191 25 R HN 0.450 nan 8.270 nan 0.000 0.471 26 P HA 0.199 nan 4.420 nan 0.000 0.276 26 P C -0.724 176.546 177.300 -0.049 0.000 1.230 26 P CA 0.172 63.235 63.100 -0.063 0.000 0.776 26 P CB 1.787 33.513 31.700 0.043 0.000 0.888 27 G N 3.172 111.924 108.800 -0.081 0.000 3.074 27 G HA2 0.165 4.125 3.960 0.000 0.000 0.127 27 G HA3 0.165 4.125 3.960 0.000 0.000 0.127 27 G C -0.439 174.418 174.900 -0.072 0.000 1.216 27 G CA -0.490 44.576 45.100 -0.057 0.000 1.390 27 G HN 0.497 nan 8.290 nan 0.000 0.676 28 K N 0.067 120.430 120.400 -0.061 0.000 2.619 28 K HA 0.474 4.794 4.320 0.000 0.000 0.201 28 K C 0.649 177.208 176.600 -0.068 0.000 1.090 28 K CA 0.522 56.766 56.287 -0.073 0.000 1.063 28 K CB 1.058 33.532 32.500 -0.044 0.000 0.810 28 K HN 2.050 nan 8.250 nan 0.000 0.506 29 G N 2.118 110.891 108.800 -0.045 0.000 2.545 29 G HA2 -0.174 3.786 3.960 0.000 0.000 0.279 29 G HA3 -0.174 3.786 3.960 0.000 0.000 0.279 29 G C -0.537 174.466 174.900 0.173 0.000 1.131 29 G CA -0.369 44.784 45.100 0.089 0.000 1.100 29 G HN 0.252 nan 8.290 nan 0.000 0.525 30 L N 0.062 121.337 121.223 0.087 0.000 2.322 30 L HA 0.727 5.067 4.340 0.000 0.000 0.279 30 L C 0.675 177.566 176.870 0.035 0.000 1.036 30 L CA -0.934 53.940 54.840 0.057 0.000 0.807 30 L CB 1.728 43.800 42.059 0.023 0.000 1.226 30 L HN 0.195 nan 8.230 nan 0.000 0.433 31 L N 4.045 125.273 121.223 0.008 0.000 2.442 31 L HA 0.401 4.741 4.340 0.000 0.000 0.261 31 L C -0.468 176.379 176.870 -0.038 0.000 1.000 31 L CA -0.356 54.461 54.840 -0.037 0.000 0.882 31 L CB 1.694 43.694 42.059 -0.098 0.000 1.207 31 L HN 0.568 nan 8.230 nan 0.000 0.443 32 K N 3.260 123.642 120.400 -0.030 0.000 2.185 32 K HA 0.673 4.993 4.320 0.000 0.000 0.269 32 K C -1.372 175.210 176.600 -0.029 0.000 0.987 32 K CA -0.476 55.798 56.287 -0.022 0.000 0.865 32 K CB 1.871 34.364 32.500 -0.011 0.000 1.090 32 K HN 0.291 nan 8.250 nan 0.000 0.450 33 V N 5.517 125.415 119.914 -0.026 0.000 2.419 33 V HA 0.183 4.303 4.120 0.000 0.000 0.287 33 V C 0.258 176.346 176.094 -0.010 0.000 1.017 33 V CA -0.875 61.411 62.300 -0.024 0.000 0.844 33 V CB 0.890 32.690 31.823 -0.037 0.000 1.011 33 V HN 1.108 nan 8.190 nan 0.000 0.429 34 N N 3.419 122.116 118.700 -0.005 0.000 2.778 34 N HA -0.198 4.542 4.740 0.000 0.000 0.249 34 N C 0.772 176.282 175.510 0.001 0.000 1.069 34 N CA 1.947 54.997 53.050 -0.000 0.000 0.831 34 N CB -0.686 37.802 38.487 0.002 0.000 1.142 34 N HN 1.891 nan 8.380 nan 0.000 0.573 35 G N -1.609 107.190 108.800 -0.001 0.000 2.392 35 G HA2 -0.046 3.914 3.960 0.000 0.000 0.215 35 G HA3 -0.046 3.914 3.960 0.000 0.000 0.215 35 G C -0.350 174.551 174.900 0.002 0.000 1.097 35 G CA 0.494 45.595 45.100 0.001 0.000 0.840 35 G HN 0.764 nan 8.290 nan 0.000 0.492 36 S N -0.396 115.304 115.700 -0.001 0.000 2.636 36 S HA 0.747 5.217 4.470 0.000 0.000 0.266 36 S C -3.057 171.541 174.600 -0.004 0.000 1.147 36 S CA -0.563 57.638 58.200 0.002 0.000 0.815 36 S CB 2.841 66.044 63.200 0.006 0.000 1.119 36 S HN 0.353 nan 8.310 nan 0.000 0.470 37 P HA 0.464 nan 4.420 nan 0.000 0.290 37 P C 0.633 177.932 177.300 -0.003 0.000 1.276 37 P CA -0.476 62.624 63.100 -0.001 0.000 0.808 37 P CB 0.438 32.147 31.700 0.014 0.000 0.966 38 I N 1.228 121.779 120.570 -0.032 0.000 2.229 38 I HA -0.320 3.850 4.170 0.000 0.000 0.250 38 I C 2.048 178.195 176.117 0.050 0.000 1.096 38 I CA 1.805 63.077 61.300 -0.048 0.000 1.358 38 I CB -0.721 37.152 38.000 -0.211 0.000 1.047 38 I HN 0.491 nan 8.210 nan 0.000 0.422 39 D N 1.076 121.532 120.400 0.093 0.000 2.362 39 D HA -0.211 4.429 4.640 0.000 0.000 0.215 39 D C 1.724 178.055 176.300 0.051 0.000 0.978 39 D CA 1.234 55.288 54.000 0.091 0.000 0.921 39 D CB 0.067 40.905 40.800 0.062 0.000 0.895 39 D HN 0.420 nan 8.370 nan 0.000 0.494 40 M N 0.043 119.665 119.600 0.037 0.000 2.405 40 M HA 0.240 4.720 4.480 0.000 0.000 0.292 40 M C 0.444 176.762 176.300 0.031 0.000 1.111 40 M CA -0.369 54.947 55.300 0.028 0.000 0.979 40 M CB 0.972 33.585 32.600 0.022 0.000 1.426 40 M HN -0.160 nan 8.290 nan 0.000 0.509 41 I N 0.943 121.533 120.570 0.034 0.000 3.045 41 I HA -0.158 4.012 4.170 0.000 0.000 0.288 41 I C 1.752 177.895 176.117 0.044 0.000 1.238 41 I CA 0.053 61.377 61.300 0.040 0.000 1.396 41 I CB 0.171 38.191 38.000 0.033 0.000 1.355 41 I HN 0.324 nan 8.210 nan 0.000 0.601 42 N N 3.817 122.559 118.700 0.071 0.000 2.039 42 N HA -0.052 4.688 4.740 0.000 0.000 0.193 42 N C -1.554 173.933 175.510 -0.039 0.000 1.044 42 N CA 1.222 54.293 53.050 0.036 0.000 0.847 42 N CB -1.021 37.538 38.487 0.120 0.000 1.030 42 N HN 0.409 nan 8.380 nan 0.000 0.422 43 P HA 0.152 nan 4.420 nan 0.000 0.256 43 P C 0.124 177.414 177.300 -0.017 0.000 1.689 43 P CA -0.130 62.938 63.100 -0.052 0.000 1.124 43 P CB 0.316 31.996 31.700 -0.033 0.000 1.766 44 Q N 1.970 121.757 119.800 -0.020 0.000 2.315 44 Q HA -0.243 4.097 4.340 0.000 0.000 0.213 44 Q C 1.177 177.174 176.000 -0.003 0.000 0.994 44 Q CA 1.669 57.468 55.803 -0.007 0.000 0.906 44 Q CB -0.868 27.860 28.738 -0.017 0.000 0.918 44 Q HN 0.374 nan 8.270 nan 0.000 0.427 45 I N 0.708 121.271 120.570 -0.010 0.000 2.094 45 I HA -0.255 3.915 4.170 0.000 0.000 0.234 45 I C 2.285 178.403 176.117 0.002 0.000 1.063 45 I CA 1.137 62.433 61.300 -0.007 0.000 1.328 45 I CB -0.432 37.562 38.000 -0.009 0.000 1.058 45 I HN 0.164 nan 8.210 nan 0.000 0.400 46 L N 0.545 121.768 121.223 0.000 0.000 2.349 46 L HA -0.230 4.110 4.340 0.000 0.000 0.220 46 L C 2.643 179.513 176.870 0.000 0.000 1.130 46 L CA 0.966 55.797 54.840 -0.015 0.000 0.791 46 L CB -0.775 41.266 42.059 -0.029 0.000 0.918 46 L HN 0.403 nan 8.230 nan 0.000 0.444 47 Q N 0.077 119.901 119.800 0.040 0.000 2.156 47 Q HA -0.306 4.034 4.340 0.000 0.000 0.211 47 Q C 2.496 178.635 176.000 0.231 0.000 0.995 47 Q CA 1.934 57.809 55.803 0.121 0.000 0.877 47 Q CB -0.393 28.439 28.738 0.157 0.000 0.920 47 Q HN 0.655 nan 8.270 nan 0.000 0.416 48 A N 1.505 124.409 122.820 0.139 0.000 1.892 48 A HA -0.242 4.078 4.320 0.000 0.000 0.218 48 A C 2.022 179.678 177.584 0.119 0.000 1.188 48 A CA 1.494 53.609 52.037 0.129 0.000 0.631 48 A CB -0.403 18.609 19.000 0.020 0.000 0.822 48 A HN 0.105 nan 8.150 nan 0.000 0.447 49 K N -0.195 120.220 120.400 0.025 0.000 2.059 49 K HA -0.178 4.142 4.320 0.000 0.000 0.212 49 K C 1.807 178.372 176.600 -0.059 0.000 1.050 49 K CA 1.777 58.036 56.287 -0.046 0.000 0.927 49 K CB -0.696 31.696 32.500 -0.179 0.000 0.714 49 K HN 0.674 nan 8.250 nan 0.000 0.447 50 I N -0.405 120.118 120.570 -0.077 0.000 2.361 50 I HA -0.267 3.903 4.170 0.000 0.000 0.251 50 I C 1.819 177.815 176.117 -0.202 0.000 1.133 50 I CA 1.200 62.400 61.300 -0.167 0.000 1.413 50 I CB -0.333 37.514 38.000 -0.255 0.000 1.073 50 I HN 0.103 nan 8.210 nan 0.000 0.424 51 Y N 1.156 121.388 120.300 -0.112 0.000 2.516 51 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 51 Y C 2.382 178.200 175.900 -0.137 0.000 1.131 51 Y CA 0.467 58.487 58.100 -0.133 0.000 1.281 51 Y CB -0.402 37.979 38.460 -0.133 0.000 1.013 51 Y HN 0.186 nan 8.280 nan 0.000 0.554 52 E N 0.312 120.518 120.200 0.010 0.000 2.070 52 E HA -0.226 4.124 4.350 0.000 0.000 0.197 52 E C -0.642 175.859 176.600 -0.164 0.000 1.004 52 E CA 1.671 58.010 56.400 -0.102 0.000 0.805 52 E CB -1.376 28.274 29.700 -0.083 0.000 0.744 52 E HN 0.433 nan 8.360 nan 0.000 0.451 53 P HA -0.142 nan 4.420 nan 0.000 0.215 53 P C 1.538 178.791 177.300 -0.079 0.000 1.157 53 P CA 1.107 64.150 63.100 -0.095 0.000 0.863 53 P CB -0.092 31.571 31.700 -0.063 0.000 0.787 54 I N -1.074 119.450 120.570 -0.076 0.000 2.091 54 I HA -0.280 3.890 4.170 0.000 0.000 0.239 54 I C 2.382 178.484 176.117 -0.026 0.000 1.061 54 I CA 1.657 62.922 61.300 -0.057 0.000 1.317 54 I CB -0.979 36.948 38.000 -0.123 0.000 1.031 54 I HN -0.115 nan 8.210 nan 0.000 0.401 55 L N -0.120 121.077 121.223 -0.043 0.000 1.994 55 L HA -0.209 4.131 4.340 0.000 0.000 0.208 55 L C 2.658 179.487 176.870 -0.068 0.000 1.071 55 L CA 1.024 55.838 54.840 -0.043 0.000 0.745 55 L CB -0.864 41.159 42.059 -0.060 0.000 0.892 55 L HN 0.292 nan 8.230 nan 0.000 0.431 56 L N 0.003 121.143 121.223 -0.139 0.000 2.270 56 L HA -0.220 4.120 4.340 0.000 0.000 0.217 56 L C 2.057 178.883 176.870 -0.072 0.000 1.107 56 L CA 1.779 56.521 54.840 -0.163 0.000 0.772 56 L CB -0.255 41.638 42.059 -0.277 0.000 0.902 56 L HN 0.172 nan 8.230 nan 0.000 0.439 57 L N -1.647 119.554 121.223 -0.037 0.000 2.362 57 L HA 0.467 4.807 4.340 0.000 0.000 0.204 57 L C 0.882 177.764 176.870 0.020 0.000 1.060 57 L CA 0.235 55.072 54.840 -0.004 0.000 0.827 57 L CB -0.241 41.825 42.059 0.011 0.000 1.027 57 L HN 0.281 nan 8.230 nan 0.000 0.474 58 G N -0.229 108.599 108.800 0.047 0.000 2.764 58 G HA2 -0.103 3.857 3.960 0.000 0.000 0.678 58 G HA3 -0.103 3.857 3.960 0.000 0.000 0.678 58 G C -0.140 174.856 174.900 0.160 0.000 1.341 58 G CA -0.752 44.393 45.100 0.075 0.000 0.836 58 G HN -0.070 nan 8.290 nan 0.000 0.632 59 Q N 0.515 120.451 119.800 0.228 0.000 2.389 59 Q HA -0.200 4.140 4.340 0.000 0.000 0.213 59 Q C 2.489 178.522 176.000 0.056 0.000 0.989 59 Q CA 1.947 58.013 55.803 0.439 0.000 0.891 59 Q CB -0.087 28.859 28.738 0.346 0.000 0.923 59 Q HN 0.775 nan 8.270 nan 0.000 0.455 60 Q N 1.104 120.917 119.800 0.022 0.000 1.948 60 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 60 Q C 1.901 177.850 176.000 -0.084 0.000 0.992 60 Q CA 1.231 57.000 55.803 -0.056 0.000 0.849 60 Q CB -0.478 28.254 28.738 -0.010 0.000 0.918 60 Q HN 0.382 nan 8.270 nan 0.000 0.421 61 K N 0.949 121.353 120.400 0.008 0.000 2.103 61 K HA -0.128 4.192 4.320 0.000 0.000 0.207 61 K C 2.122 178.717 176.600 -0.008 0.000 1.048 61 K CA 1.295 57.594 56.287 0.020 0.000 0.930 61 K CB -0.898 31.663 32.500 0.101 0.000 0.716 61 K HN 0.351 nan 8.250 nan 0.000 0.444 62 F N 1.778 121.702 119.950 -0.043 0.000 2.186 62 F HA 0.108 4.635 4.527 0.000 0.000 0.299 62 F C 2.169 177.933 175.800 -0.060 0.000 1.090 62 F CA 0.961 58.927 58.000 -0.057 0.000 1.307 62 F CB -0.693 38.285 39.000 -0.036 0.000 1.019 62 F HN -0.026 nan 8.300 nan 0.000 0.489 63 A N 0.608 122.783 122.820 -1.075 0.000 1.972 63 A HA -0.204 4.116 4.320 0.000 0.000 0.219 63 A C 2.025 179.364 177.584 -0.408 0.000 1.169 63 A CA 1.819 53.282 52.037 -0.958 0.000 0.635 63 A CB -1.192 17.333 19.000 -0.793 0.000 0.810 63 A HN 0.567 nan 8.150 nan 0.000 0.446 64 N N -0.893 117.635 118.700 -0.287 0.000 2.354 64 N HA 0.049 4.789 4.740 0.000 0.000 0.179 64 N C 0.410 175.808 175.510 -0.186 0.000 1.021 64 N CA 0.578 53.510 53.050 -0.197 0.000 0.887 64 N CB -0.091 38.297 38.487 -0.165 0.000 0.974 64 N HN 0.415 nan 8.380 nan 0.000 0.437 65 L N -0.139 120.964 121.223 -0.200 0.000 2.313 65 L HA 0.408 4.748 4.340 0.000 0.000 0.268 65 L C -0.839 175.974 176.870 -0.094 0.000 1.010 65 L CA -0.876 53.849 54.840 -0.193 0.000 0.814 65 L CB 1.462 43.325 42.059 -0.328 0.000 1.304 65 L HN 0.022 nan 8.230 nan 0.000 0.441 66 D N 2.454 122.806 120.400 -0.081 0.000 2.453 66 D HA 0.436 5.076 4.640 0.000 0.000 0.238 66 D C -0.479 175.801 176.300 -0.032 0.000 1.088 66 D CA -0.014 53.967 54.000 -0.032 0.000 0.854 66 D CB 2.192 42.979 40.800 -0.023 0.000 1.076 66 D HN 0.235 nan 8.370 nan 0.000 0.533 67 I N 3.115 123.674 120.570 -0.020 0.000 2.330 67 I HA 0.238 4.408 4.170 0.000 0.000 0.289 67 I C 0.323 176.430 176.117 -0.018 0.000 1.001 67 I CA -0.718 60.568 61.300 -0.023 0.000 1.193 67 I CB 0.820 38.803 38.000 -0.029 0.000 1.345 67 I HN -0.010 nan 8.210 nan 0.000 0.461 68 R N 7.555 128.047 120.500 -0.012 0.000 2.343 68 R HA 0.746 5.086 4.340 0.000 0.000 0.320 68 R C -1.131 175.166 176.300 -0.006 0.000 0.956 68 R CA -0.666 55.429 56.100 -0.009 0.000 0.836 68 R CB 1.598 31.896 30.300 -0.003 0.000 1.151 68 R HN 0.482 nan 8.270 nan 0.000 0.450 69 I N 2.647 123.210 120.570 -0.010 0.000 2.646 69 I HA 0.484 4.654 4.170 0.000 0.000 0.299 69 I C -0.197 175.919 176.117 -0.000 0.000 1.036 69 I CA -1.326 59.971 61.300 -0.004 0.000 1.074 69 I CB 2.300 40.291 38.000 -0.014 0.000 1.258 69 I HN 0.466 nan 8.210 nan 0.000 0.430 70 R N 4.316 124.821 120.500 0.008 0.000 2.513 70 R HA 0.773 5.113 4.340 0.000 0.000 0.301 70 R C -1.580 174.727 176.300 0.012 0.000 0.968 70 R CA -0.797 55.308 56.100 0.007 0.000 0.872 70 R CB 2.656 32.961 30.300 0.008 0.000 1.177 70 R HN 0.283 nan 8.270 nan 0.000 0.444 71 V N 2.992 122.911 119.914 0.007 0.000 2.623 71 V HA 0.467 4.588 4.120 0.000 0.000 0.304 71 V C -0.322 175.771 176.094 -0.001 0.000 1.054 71 V CA -0.741 61.565 62.300 0.010 0.000 0.882 71 V CB 2.010 33.842 31.823 0.014 0.000 1.002 71 V HN 0.721 nan 8.190 nan 0.000 0.424 72 R N 3.073 123.571 120.500 -0.004 0.000 2.653 72 R HA 0.451 4.791 4.340 0.000 0.000 0.269 72 R C 0.286 176.574 176.300 -0.019 0.000 1.603 72 R CA 0.081 56.171 56.100 -0.017 0.000 1.671 72 R CB 1.015 31.304 30.300 -0.017 0.000 1.300 72 R HN 0.897 nan 8.270 nan 0.000 0.668 73 G N 0.244 109.035 108.800 -0.016 0.000 3.086 73 G HA2 0.040 4.000 3.960 0.000 0.000 0.159 73 G HA3 0.040 4.000 3.960 0.000 0.000 0.159 73 G C 0.688 175.569 174.900 -0.031 0.000 1.654 73 G CA 0.549 45.642 45.100 -0.011 0.000 1.078 73 G HN 0.459 nan 8.290 nan 0.000 0.558 74 S N -1.301 114.381 115.700 -0.029 0.000 2.826 74 S HA 0.474 4.944 4.470 0.000 0.000 0.193 74 S C 1.154 175.701 174.600 -0.088 0.000 0.838 74 S CA 0.561 58.733 58.200 -0.047 0.000 0.844 74 S CB -0.304 62.882 63.200 -0.023 0.000 0.816 74 S HN 0.926 nan 8.310 nan 0.000 0.626 75 G N -0.650 108.118 108.800 -0.054 0.000 2.441 75 G HA2 0.534 4.494 3.960 0.000 0.000 0.334 75 G HA3 0.534 4.494 3.960 0.000 0.000 0.334 75 G C -0.068 174.812 174.900 -0.032 0.000 1.161 75 G CA -0.752 44.301 45.100 -0.077 0.000 0.935 75 G HN 0.308 nan 8.290 nan 0.000 0.488 76 Y N 0.486 120.809 120.300 0.038 0.000 2.030 76 Y HA -0.244 4.306 4.550 0.000 0.000 0.272 76 Y C 3.320 179.253 175.900 0.055 0.000 1.185 76 Y CA 2.345 60.468 58.100 0.037 0.000 1.120 76 Y CB -0.914 37.564 38.460 0.030 0.000 0.955 76 Y HN 0.463 nan 8.280 nan 0.000 0.495 77 T N -0.558 114.155 114.554 0.265 0.000 2.652 77 T HA -0.212 4.138 4.350 0.000 0.000 0.267 77 T C 2.150 177.018 174.700 0.279 0.000 1.039 77 T CA 1.804 64.043 62.100 0.232 0.000 1.153 77 T CB -0.564 68.440 68.868 0.227 0.000 0.863 77 T HN 0.336 nan 8.240 nan 0.000 0.428 78 S N 1.608 117.441 115.700 0.222 0.000 2.353 78 S HA -0.196 4.274 4.470 0.000 0.000 0.222 78 S C 2.210 176.924 174.600 0.191 0.000 1.035 78 S CA 1.237 59.565 58.200 0.213 0.000 1.025 78 S CB -0.502 62.759 63.200 0.101 0.000 0.902 78 S HN 0.558 nan 8.310 nan 0.000 0.440 79 Q N 0.504 120.370 119.800 0.112 0.000 2.096 79 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 79 Q C 2.355 178.399 176.000 0.072 0.000 0.993 79 Q CA 1.789 57.636 55.803 0.074 0.000 0.862 79 Q CB -0.703 28.058 28.738 0.038 0.000 0.915 79 Q HN 0.430 nan 8.270 nan 0.000 0.416 80 V N -0.021 119.930 119.914 0.062 0.000 2.324 80 V HA -0.297 3.823 4.120 0.000 0.000 0.250 80 V C 1.841 177.889 176.094 -0.076 0.000 1.060 80 V CA 1.985 64.270 62.300 -0.026 0.000 1.042 80 V CB -0.880 30.902 31.823 -0.067 0.000 0.650 80 V HN 0.335 nan 8.190 nan 0.000 0.450 81 Y N 0.560 120.882 120.300 0.036 0.000 2.274 81 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 81 Y C 2.485 178.405 175.900 0.033 0.000 1.145 81 Y CA 1.448 59.569 58.100 0.035 0.000 1.203 81 Y CB -0.591 37.892 38.460 0.038 0.000 0.984 81 Y HN 0.204 nan 8.280 nan 0.000 0.533 82 A N -0.176 122.742 122.820 0.164 0.000 1.898 82 A HA -0.075 4.245 4.320 0.000 0.000 0.214 82 A C 2.139 179.762 177.584 0.065 0.000 1.183 82 A CA 1.270 53.378 52.037 0.119 0.000 0.622 82 A CB -0.923 18.143 19.000 0.109 0.000 0.824 82 A HN 0.434 nan 8.150 nan 0.000 0.444 83 I N -0.662 119.926 120.570 0.030 0.000 2.335 83 I HA -0.265 3.906 4.170 0.000 0.000 0.251 83 I C 2.642 178.738 176.117 -0.034 0.000 1.129 83 I CA 1.606 62.901 61.300 -0.009 0.000 1.402 83 I CB -0.361 37.619 38.000 -0.034 0.000 1.069 83 I HN 0.377 nan 8.210 nan 0.000 0.424 84 R N 1.108 121.587 120.500 -0.035 0.000 2.055 84 R HA -0.205 4.135 4.340 0.000 0.000 0.228 84 R C 2.405 178.702 176.300 -0.005 0.000 1.143 84 R CA 1.668 57.739 56.100 -0.048 0.000 0.945 84 R CB -0.323 29.935 30.300 -0.070 0.000 0.841 84 R HN 0.332 nan 8.270 nan 0.000 0.429 85 Q N -0.224 119.598 119.800 0.038 0.000 2.234 85 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 85 Q C 1.713 177.714 176.000 0.003 0.000 0.980 85 Q CA 1.681 57.508 55.803 0.040 0.000 0.869 85 Q CB -0.041 28.744 28.738 0.078 0.000 0.912 85 Q HN 0.493 nan 8.270 nan 0.000 0.436 86 A N 0.503 123.328 122.820 0.009 0.000 1.872 86 A HA -0.107 4.213 4.320 0.000 0.000 0.214 86 A C 1.997 179.569 177.584 -0.019 0.000 1.187 86 A CA 0.794 52.828 52.037 -0.004 0.000 0.614 86 A CB -0.645 18.370 19.000 0.024 0.000 0.826 86 A HN 0.428 nan 8.150 nan 0.000 0.442 87 L N -0.063 121.146 121.223 -0.025 0.000 1.971 87 L HA -0.255 4.085 4.340 0.000 0.000 0.215 87 L C 2.953 179.813 176.870 -0.017 0.000 1.072 87 L CA 1.917 56.738 54.840 -0.032 0.000 0.758 87 L CB -0.558 41.465 42.059 -0.060 0.000 0.889 87 L HN 0.388 nan 8.230 nan 0.000 0.433 88 S N -0.552 115.139 115.700 -0.015 0.000 2.370 88 S HA -0.225 4.245 4.470 0.000 0.000 0.226 88 S C 1.899 176.498 174.600 -0.002 0.000 1.033 88 S CA 1.406 59.605 58.200 -0.002 0.000 1.011 88 S CB -0.216 62.988 63.200 0.007 0.000 0.852 88 S HN 0.340 nan 8.310 nan 0.000 0.457 89 K N 0.619 121.002 120.400 -0.029 0.000 2.097 89 K HA -0.026 4.294 4.320 0.000 0.000 0.205 89 K C 2.429 179.013 176.600 -0.026 0.000 1.050 89 K CA 1.058 57.311 56.287 -0.057 0.000 0.938 89 K CB -0.492 31.920 32.500 -0.146 0.000 0.718 89 K HN 0.433 nan 8.250 nan 0.000 0.442 90 G N 1.471 110.264 108.800 -0.013 0.000 2.404 90 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 90 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 90 G C 1.500 176.442 174.900 0.071 0.000 1.174 90 G CA 0.382 45.494 45.100 0.019 0.000 0.780 90 G HN 0.115 nan 8.290 nan 0.000 0.537 91 I N 0.628 121.236 120.570 0.064 0.000 2.208 91 I HA -0.196 3.974 4.170 0.000 0.000 0.245 91 I C 2.761 179.017 176.117 0.231 0.000 1.097 91 I CA 0.849 62.219 61.300 0.117 0.000 1.363 91 I CB -0.129 37.927 38.000 0.093 0.000 1.051 91 I HN 0.055 nan 8.210 nan 0.000 0.413 92 V N 0.802 120.807 119.914 0.150 0.000 2.379 92 V HA -0.205 3.915 4.120 0.000 0.000 0.245 92 V C 2.686 178.877 176.094 0.160 0.000 1.044 92 V CA 1.703 64.094 62.300 0.153 0.000 1.036 92 V CB -1.024 30.839 31.823 0.067 0.000 0.664 92 V HN 0.465 nan 8.190 nan 0.000 0.453 93 A N -0.836 122.044 122.820 0.101 0.000 1.940 93 A HA -0.271 4.049 4.320 0.000 0.000 0.219 93 A C 2.151 179.789 177.584 0.091 0.000 1.176 93 A CA 2.075 54.155 52.037 0.072 0.000 0.631 93 A CB -0.755 18.258 19.000 0.022 0.000 0.814 93 A HN 0.625 nan 8.150 nan 0.000 0.446 94 Y N 0.113 120.404 120.300 -0.015 0.000 2.089 94 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 94 Y C 2.544 178.443 175.900 -0.001 0.000 1.139 94 Y CA 2.292 60.327 58.100 -0.109 0.000 1.123 94 Y CB -0.464 37.864 38.460 -0.220 0.000 0.980 94 Y HN 0.489 nan 8.280 nan 0.000 0.493 95 H N -0.385 118.863 119.070 0.296 0.000 2.518 95 H HA -0.137 4.419 4.556 0.000 0.000 0.292 95 H C 2.129 177.528 175.328 0.118 0.000 1.068 95 H CA 0.950 57.127 56.048 0.216 0.000 1.275 95 H CB -0.356 29.499 29.762 0.155 0.000 1.375 95 H HN 0.541 nan 8.280 nan 0.000 0.563 96 A N 1.228 124.161 122.820 0.188 0.000 1.841 96 A HA -0.128 4.193 4.320 0.000 0.000 0.214 96 A C 2.302 179.931 177.584 0.074 0.000 1.195 96 A CA 1.350 53.454 52.037 0.112 0.000 0.611 96 A CB -0.125 18.924 19.000 0.082 0.000 0.835 96 A HN 0.259 nan 8.150 nan 0.000 0.443 97 K N -2.110 118.343 120.400 0.089 0.000 2.361 97 K HA 0.082 4.402 4.320 0.000 0.000 0.196 97 K C 0.475 176.962 176.600 -0.188 0.000 1.039 97 K CA 0.576 56.856 56.287 -0.012 0.000 1.001 97 K CB 0.133 32.644 32.500 0.018 0.000 0.795 97 K HN 0.591 nan 8.250 nan 0.000 0.495 98 Y N -0.312 119.844 120.300 -0.240 0.000 2.531 98 Y HA 0.198 4.748 4.550 0.000 0.000 0.249 98 Y C 0.274 176.128 175.900 -0.078 0.000 1.168 98 Y CA -0.508 57.436 58.100 -0.260 0.000 1.226 98 Y CB 0.670 38.724 38.460 -0.677 0.000 1.177 98 Y HN -0.301 nan 8.280 nan 0.000 0.527 99 V N -1.965 118.016 119.914 0.112 0.000 3.096 99 V HA 0.207 4.327 4.120 0.000 0.000 0.310 99 V C -0.839 175.326 176.094 0.118 0.000 1.438 99 V CA -1.549 60.845 62.300 0.157 0.000 1.042 99 V CB 1.709 33.720 31.823 0.313 0.000 1.069 99 V HN -0.223 nan 8.190 nan 0.000 0.470 100 D N 1.251 121.723 120.400 0.120 0.000 2.417 100 D HA 0.111 4.751 4.640 0.000 0.000 0.250 100 D C 0.868 177.214 176.300 0.077 0.000 1.166 100 D CA 0.235 54.280 54.000 0.075 0.000 0.881 100 D CB 1.643 42.479 40.800 0.060 0.000 1.164 100 D HN 0.754 nan 8.370 nan 0.000 0.467 101 E N 2.941 123.172 120.200 0.051 0.000 2.333 101 E HA -0.242 4.108 4.350 0.000 0.000 0.200 101 E C 1.322 177.943 176.600 0.036 0.000 1.010 101 E CA 1.226 57.654 56.400 0.046 0.000 0.841 101 E CB -0.148 29.568 29.700 0.028 0.000 0.757 101 E HN 0.575 nan 8.360 nan 0.000 0.508 102 N N -0.921 117.797 118.700 0.029 0.000 2.216 102 N HA -0.151 4.589 4.740 0.000 0.000 0.183 102 N C 1.620 177.130 175.510 -0.000 0.000 1.017 102 N CA 1.204 54.262 53.050 0.014 0.000 0.861 102 N CB -0.052 38.443 38.487 0.012 0.000 0.986 102 N HN 0.266 nan 8.380 nan 0.000 0.428 103 S N 0.900 116.603 115.700 0.005 0.000 2.399 103 S HA -0.173 4.297 4.470 0.000 0.000 0.231 103 S C 1.866 176.390 174.600 -0.126 0.000 1.022 103 S CA 0.853 59.013 58.200 -0.065 0.000 0.983 103 S CB -0.340 62.839 63.200 -0.034 0.000 0.803 103 S HN 0.360 nan 8.310 nan 0.000 0.480 104 K N 1.556 121.944 120.400 -0.020 0.000 2.026 104 K HA -0.110 4.210 4.320 0.000 0.000 0.208 104 K C 2.333 178.923 176.600 -0.016 0.000 1.048 104 K CA 1.001 57.292 56.287 0.007 0.000 0.929 104 K CB -0.200 32.342 32.500 0.070 0.000 0.713 104 K HN 0.198 nan 8.250 nan 0.000 0.439 105 R N 0.885 121.380 120.500 -0.007 0.000 2.105 105 R HA -0.120 4.220 4.340 0.000 0.000 0.239 105 R C 2.132 178.422 176.300 -0.018 0.000 1.135 105 R CA 1.231 57.327 56.100 -0.006 0.000 0.967 105 R CB -0.502 29.797 30.300 -0.001 0.000 0.861 105 R HN 0.409 nan 8.270 nan 0.000 0.442 106 E N 0.856 121.034 120.200 -0.036 0.000 2.023 106 E HA -0.159 4.191 4.350 0.000 0.000 0.196 106 E C 2.242 178.817 176.600 -0.042 0.000 1.003 106 E CA 1.254 57.629 56.400 -0.041 0.000 0.809 106 E CB -0.400 29.262 29.700 -0.063 0.000 0.755 106 E HN 0.380 nan 8.360 nan 0.000 0.449 107 I N 0.968 121.496 120.570 -0.070 0.000 2.286 107 I HA -0.230 3.940 4.170 0.000 0.000 0.248 107 I C 2.650 178.759 176.117 -0.014 0.000 1.115 107 I CA 1.018 62.287 61.300 -0.053 0.000 1.392 107 I CB -0.310 37.639 38.000 -0.084 0.000 1.065 107 I HN 0.036 nan 8.210 nan 0.000 0.418 108 K N 1.484 121.880 120.400 -0.008 0.000 1.991 108 K HA -0.225 4.095 4.320 0.000 0.000 0.212 108 K C 2.048 178.657 176.600 0.015 0.000 1.049 108 K CA 1.919 58.211 56.287 0.008 0.000 0.932 108 K CB -0.045 32.460 32.500 0.008 0.000 0.717 108 K HN 0.307 nan 8.250 nan 0.000 0.441 109 E N 0.126 120.333 120.200 0.011 0.000 2.153 109 E HA -0.263 4.087 4.350 0.000 0.000 0.194 109 E C 2.110 178.726 176.600 0.028 0.000 0.988 109 E CA 1.228 57.638 56.400 0.018 0.000 0.811 109 E CB -0.015 29.692 29.700 0.012 0.000 0.746 109 E HN 0.312 nan 8.360 nan 0.000 0.466 110 Q N 1.053 120.865 119.800 0.020 0.000 2.045 110 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 110 Q C 1.993 178.028 176.000 0.058 0.000 0.991 110 Q CA 1.614 57.434 55.803 0.028 0.000 0.851 110 Q CB -0.142 28.599 28.738 0.005 0.000 0.911 110 Q HN 0.285 nan 8.270 nan 0.000 0.418 111 L N -0.847 120.407 121.223 0.052 0.000 2.023 111 L HA -0.145 4.195 4.340 0.000 0.000 0.205 111 L C 2.592 179.528 176.870 0.109 0.000 1.073 111 L CA 0.876 55.767 54.840 0.084 0.000 0.745 111 L CB -0.530 41.563 42.059 0.056 0.000 0.900 111 L HN 0.360 nan 8.230 nan 0.000 0.435 112 M N -0.488 119.152 119.600 0.068 0.000 2.103 112 M HA -0.292 4.188 4.480 0.000 0.000 0.255 112 M C 2.390 178.725 176.300 0.058 0.000 1.074 112 M CA 1.838 57.170 55.300 0.055 0.000 1.090 112 M CB -1.050 31.570 32.600 0.034 0.000 1.325 112 M HN 0.345 nan 8.290 nan 0.000 0.403 113 Q N -1.151 118.689 119.800 0.067 0.000 2.096 113 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 113 Q C 1.939 177.986 176.000 0.077 0.000 0.982 113 Q CA 1.791 57.631 55.803 0.061 0.000 0.850 113 Q CB -0.627 28.150 28.738 0.065 0.000 0.901 113 Q HN 0.672 nan 8.270 nan 0.000 0.422 114 Y N 0.171 120.478 120.300 0.013 0.000 2.176 114 Y HA -0.024 4.526 4.550 0.000 0.000 0.291 114 Y C 0.386 176.299 175.900 0.022 0.000 1.122 114 Y CA 1.138 59.248 58.100 0.016 0.000 1.128 114 Y CB 0.646 39.116 38.460 0.016 0.000 1.005 114 Y HN -0.067 nan 8.280 nan 0.000 0.509 115 D N -1.551 118.930 120.400 0.134 0.000 2.886 115 D HA 0.224 4.864 4.640 0.000 0.000 0.216 115 D C -0.047 176.306 176.300 0.088 0.000 1.256 115 D CA -0.464 53.573 54.000 0.062 0.000 0.844 115 D CB 1.562 42.472 40.800 0.182 0.000 1.669 115 D HN 0.144 nan 8.370 nan 0.000 0.513 116 R N 0.427 120.957 120.500 0.049 0.000 2.161 116 R HA -0.008 4.332 4.340 0.000 0.000 0.213 116 R C 1.707 178.044 176.300 0.063 0.000 1.055 116 R CA 0.698 56.826 56.100 0.047 0.000 0.996 116 R CB 0.024 30.338 30.300 0.024 0.000 0.901 116 R HN 0.420 nan 8.270 nan 0.000 0.456 117 S N 0.618 116.370 115.700 0.087 0.000 2.641 117 S HA -0.004 4.466 4.470 0.000 0.000 0.239 117 S C 1.589 176.270 174.600 0.135 0.000 0.972 117 S CA 0.618 58.891 58.200 0.120 0.000 0.954 117 S CB -0.334 62.980 63.200 0.192 0.000 0.767 117 S HN 0.245 nan 8.310 nan 0.000 0.539 118 L N -1.054 120.230 121.223 0.101 0.000 2.470 118 L HA 0.353 4.694 4.340 0.000 0.000 0.219 118 L C 1.997 178.889 176.870 0.038 0.000 1.071 118 L CA 0.292 55.177 54.840 0.076 0.000 0.850 118 L CB -0.168 41.937 42.059 0.076 0.000 1.040 118 L HN 0.305 nan 8.230 nan 0.000 0.475 119 L N -1.622 119.620 121.223 0.032 0.000 2.586 119 L HA 0.219 4.559 4.340 0.000 0.000 0.204 119 L C 1.031 177.902 176.870 0.002 0.000 1.053 119 L CA -0.107 54.733 54.840 0.001 0.000 0.856 119 L CB 0.172 42.234 42.059 0.005 0.000 1.192 119 L HN -0.144 nan 8.230 nan 0.000 0.484 120 V N 0.892 120.819 119.914 0.022 0.000 3.681 120 V HA 0.261 4.381 4.120 0.000 0.000 0.298 120 V C 0.422 176.538 176.094 0.038 0.000 1.097 120 V CA -0.190 62.125 62.300 0.025 0.000 1.125 120 V CB 0.635 32.473 31.823 0.025 0.000 1.140 120 V HN 0.304 nan 8.190 nan 0.000 0.476 121 A N 0.387 123.233 122.820 0.043 0.000 2.330 121 A HA 0.453 4.773 4.320 0.000 0.000 0.313 121 A C -0.356 177.248 177.584 0.033 0.000 1.124 121 A CA -0.508 51.564 52.037 0.059 0.000 0.774 121 A CB 0.791 19.844 19.000 0.089 0.000 1.198 121 A HN 0.765 nan 8.150 nan 0.000 0.465 122 D N 4.946 125.356 120.400 0.017 0.000 2.380 122 D HA 0.061 4.701 4.640 0.000 0.000 0.270 122 D C -0.657 175.638 176.300 -0.008 0.000 1.363 122 D CA -1.268 52.720 54.000 -0.020 0.000 1.057 122 D CB 0.765 41.523 40.800 -0.071 0.000 1.096 122 D HN 0.346 nan 8.370 nan 0.000 0.524 123 P HA -0.234 nan 4.420 nan 0.000 0.214 123 P C 0.328 177.625 177.300 -0.005 0.000 1.172 123 P CA 1.005 64.106 63.100 0.002 0.000 0.925 123 P CB -0.163 31.538 31.700 0.001 0.000 0.793 124 R N 0.620 121.112 120.500 -0.014 0.000 2.678 124 R HA 0.075 4.415 4.340 0.000 0.000 0.264 124 R C 0.600 176.890 176.300 -0.016 0.000 0.995 124 R CA 0.247 56.337 56.100 -0.016 0.000 1.098 124 R CB 0.180 30.466 30.300 -0.023 0.000 0.949 124 R HN 0.130 nan 8.270 nan 0.000 0.422 125 R N 1.056 121.549 120.500 -0.012 0.000 3.415 125 R HA 0.392 4.732 4.340 0.000 0.000 0.229 125 R C -0.018 176.275 176.300 -0.011 0.000 1.651 125 R CA -1.274 54.820 56.100 -0.011 0.000 0.998 125 R CB -0.058 30.237 30.300 -0.008 0.000 1.805 125 R HN 0.593 nan 8.270 nan 0.000 0.534 126 M N 0.673 120.268 119.600 -0.008 0.000 2.494 126 M HA 0.234 4.714 4.480 0.000 0.000 0.300 126 M C -0.402 175.895 176.300 -0.006 0.000 1.189 126 M CA 0.176 55.472 55.300 -0.007 0.000 0.982 126 M CB 1.144 33.741 32.600 -0.005 0.000 1.534 126 M HN 0.194 nan 8.290 nan 0.000 0.488 127 E N 3.115 123.313 120.200 -0.005 0.000 2.191 127 E HA 0.422 4.772 4.350 0.000 0.000 0.263 127 E C -2.516 174.082 176.600 -0.002 0.000 0.881 127 E CA -1.850 54.548 56.400 -0.004 0.000 0.757 127 E CB 1.246 30.944 29.700 -0.003 0.000 1.147 127 E HN 0.542 nan 8.360 nan 0.000 0.414 128 P HA 0.019 nan 4.420 nan 0.000 0.267 128 P C -0.002 177.298 177.300 -0.001 0.000 1.200 128 P CA -0.018 63.081 63.100 -0.002 0.000 0.772 128 P CB 1.091 32.789 31.700 -0.002 0.000 0.855 129 K N 1.937 122.337 120.400 0.000 0.000 2.284 129 K HA 0.102 4.422 4.320 0.000 0.000 0.243 129 K C -0.178 176.423 176.600 0.001 0.000 1.075 129 K CA 0.044 56.332 56.287 0.001 0.000 0.868 129 K CB 0.226 32.727 32.500 0.001 0.000 1.157 129 K HN 0.423 nan 8.250 nan 0.000 0.512 130 K N -0.163 120.239 120.400 0.002 0.000 2.550 130 K HA 0.145 4.465 4.320 0.000 0.000 0.252 130 K C 0.425 177.027 176.600 0.004 0.000 0.943 130 K CA -0.637 55.652 56.287 0.003 0.000 0.806 130 K CB 1.405 33.908 32.500 0.004 0.000 1.289 130 K HN 0.799 nan 8.250 nan 0.000 0.435 131 C N -0.075 119.227 119.300 0.003 0.000 2.421 131 C HA -0.027 4.433 4.460 0.000 0.000 0.296 131 C C 1.916 176.909 174.990 0.005 0.000 1.470 131 C CA 0.600 59.620 59.018 0.003 0.000 1.779 131 C CB -1.496 26.245 27.740 0.002 0.000 1.715 131 C HN 0.991 nan 8.230 nan 0.000 0.564 132 G N 0.290 109.093 108.800 0.006 0.000 2.559 132 G HA2 0.426 4.386 3.960 0.000 0.000 0.216 132 G HA3 0.426 4.386 3.960 0.000 0.000 0.216 132 G C 0.721 175.627 174.900 0.010 0.000 1.126 132 G CA 1.063 46.168 45.100 0.008 0.000 0.778 132 G HN 1.071 nan 8.290 nan 0.000 0.543 133 G N -0.849 107.956 108.800 0.009 0.000 2.500 133 G HA2 0.346 4.306 3.960 0.000 0.000 0.299 133 G HA3 0.346 4.306 3.960 0.000 0.000 0.299 133 G C 0.608 175.513 174.900 0.008 0.000 1.242 133 G CA -0.027 45.079 45.100 0.010 0.000 0.859 133 G HN 0.177 nan 8.290 nan 0.000 0.481 134 R N -0.495 120.010 120.500 0.008 0.000 2.193 134 R HA 0.344 4.684 4.340 0.000 0.000 0.213 134 R C 1.083 177.387 176.300 0.006 0.000 1.055 134 R CA 1.062 57.166 56.100 0.007 0.000 0.995 134 R CB -0.013 30.292 30.300 0.008 0.000 0.893 134 R HN 0.725 nan 8.270 nan 0.000 0.459 135 G N -0.502 108.302 108.800 0.006 0.000 3.058 135 G HA2 0.450 4.410 3.960 0.000 0.000 0.282 135 G HA3 0.450 4.410 3.960 0.000 0.000 0.282 135 G C 0.226 175.128 174.900 0.004 0.000 1.248 135 G CA -0.242 44.861 45.100 0.005 0.000 0.822 135 G HN 0.032 nan 8.290 nan 0.000 0.579 136 A N -0.934 121.888 122.820 0.003 0.000 1.972 136 A HA 0.147 4.467 4.320 0.000 0.000 0.219 136 A C 2.003 179.589 177.584 0.003 0.000 1.169 136 A CA 1.578 53.617 52.037 0.002 0.000 0.635 136 A CB -0.149 18.852 19.000 0.001 0.000 0.810 136 A HN 0.448 nan 8.150 nan 0.000 0.446 137 R N -1.753 118.749 120.500 0.003 0.000 2.504 137 R HA 0.212 4.552 4.340 0.000 0.000 0.341 137 R C -0.343 175.960 176.300 0.006 0.000 0.905 137 R CA 0.054 56.157 56.100 0.004 0.000 1.133 137 R CB 0.697 30.998 30.300 0.002 0.000 1.704 137 R HN 0.306 nan 8.270 nan 0.000 0.503 138 S N 0.829 116.533 115.700 0.006 0.000 2.693 138 S HA 0.508 4.978 4.470 0.000 0.000 0.276 138 S C -0.292 174.314 174.600 0.011 0.000 1.192 138 S CA -0.241 57.964 58.200 0.008 0.000 0.994 138 S CB 1.558 64.763 63.200 0.007 0.000 1.012 138 S HN 0.043 nan 8.310 nan 0.000 0.550 139 K N 0.453 120.862 120.400 0.014 0.000 2.536 139 K HA 0.336 4.656 4.320 0.000 0.000 0.269 139 K C -0.814 175.799 176.600 0.021 0.000 0.965 139 K CA -0.734 55.563 56.287 0.017 0.000 0.860 139 K CB 1.637 34.150 32.500 0.021 0.000 1.423 139 K HN 0.576 nan 8.250 nan 0.000 0.438 140 M N 2.320 121.932 119.600 0.020 0.000 2.235 140 M HA -0.081 4.399 4.480 0.000 0.000 0.336 140 M C 0.173 176.491 176.300 0.031 0.000 1.146 140 M CA 0.625 55.937 55.300 0.021 0.000 1.018 140 M CB 0.526 33.135 32.600 0.016 0.000 1.694 140 M HN 0.428 nan 8.290 nan 0.000 0.451 141 Q N 3.529 123.348 119.800 0.032 0.000 2.624 141 Q HA 0.063 4.403 4.340 0.000 0.000 0.256 141 Q C -0.840 175.200 176.000 0.067 0.000 1.119 141 Q CA 0.910 56.740 55.803 0.045 0.000 0.995 141 Q CB 0.353 29.114 28.738 0.038 0.000 1.318 141 Q HN 0.592 nan 8.270 nan 0.000 0.534 142 K N 0.335 120.801 120.400 0.111 0.000 2.764 142 K HA 0.386 4.706 4.320 0.000 0.000 0.239 142 K C -1.281 175.479 176.600 0.266 0.000 1.048 142 K CA -0.267 56.126 56.287 0.177 0.000 1.057 142 K CB 1.525 34.212 32.500 0.311 0.000 1.251 142 K HN 0.604 nan 8.250 nan 0.000 0.524 143 A N 2.485 125.387 122.820 0.137 0.000 2.454 143 A HA 0.257 4.577 4.320 0.000 0.000 0.260 143 A C -0.300 177.370 177.584 0.144 0.000 1.106 143 A CA 0.273 52.397 52.037 0.145 0.000 0.780 143 A CB 0.039 19.074 19.000 0.058 0.000 1.044 143 A HN 0.648 nan 8.150 nan 0.000 0.498 144 Y N 1.589 121.889 120.300 0.000 0.000 2.543 144 Y HA 0.342 4.892 4.550 0.000 0.000 0.249 144 Y C 1.180 177.080 175.900 0.000 0.000 1.081 144 Y CA 0.544 58.644 58.100 0.000 0.000 1.336 144 Y CB -0.581 37.879 38.460 -0.000 0.000 1.208 144 Y HN 0.800 nan 8.280 nan 0.000 0.502 145 R N 0.000 120.616 120.500 0.193 0.000 2.786 145 R HA 0.000 4.340 4.340 0.000 0.000 0.208 145 R CA 0.000 56.158 56.100 0.097 0.000 0.921 145 R CB 0.000 30.337 30.300 0.061 0.000 0.687 145 R HN 0.000 nan 8.270 nan 0.000 0.535