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 3ogl_1_I DATA FIRST_RESID 5 DATA SEQUENCE KIVLKSSDGE SFEVEEAVAL ESQTIAHMVE DDCVDNGVPL PNVTSKILAK DATA SEQUENCE VIEYCKRHVE AAAXXXXXXX XXXXXDDDLK AWDADFMKID QATLFELILA DATA SEQUENCE ANYLNIKNLL DLTCQTVADM IKGKTPEEIR TTFNIKNDFT PEEEEEVRRE DATA SEQUENCE NQWAFE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.610 176.600 0.017 0.000 0.988 5 K CA 0.000 56.294 56.287 0.013 0.000 0.838 5 K CB 0.000 32.508 32.500 0.014 0.000 1.064 6 I N 1.394 121.979 120.570 0.025 0.000 2.740 6 I HA 0.499 4.669 4.170 -0.000 0.000 0.303 6 I C -0.482 175.665 176.117 0.050 0.000 1.044 6 I CA -1.554 59.764 61.300 0.030 0.000 1.064 6 I CB 2.208 40.222 38.000 0.023 0.000 1.249 6 I HN 0.185 nan 8.210 nan 0.000 0.433 7 V N 5.603 125.548 119.914 0.051 0.000 2.398 7 V HA 0.426 4.546 4.120 -0.000 0.000 0.286 7 V C -0.237 175.908 176.094 0.085 0.000 1.026 7 V CA -0.489 61.856 62.300 0.075 0.000 0.868 7 V CB 1.531 33.390 31.823 0.059 0.000 0.982 7 V HN 0.400 nan 8.190 nan 0.000 0.443 8 L N 5.522 126.823 121.223 0.131 0.000 2.319 8 L HA 0.561 4.901 4.340 -0.000 0.000 0.281 8 L C -0.057 176.917 176.870 0.174 0.000 1.005 8 L CA -0.592 54.319 54.840 0.118 0.000 0.828 8 L CB 1.257 43.359 42.059 0.073 0.000 1.227 8 L HN 0.479 nan 8.230 nan 0.000 0.415 9 K N 2.430 122.908 120.400 0.130 0.000 2.267 9 K HA 0.308 4.628 4.320 -0.000 0.000 0.282 9 K C 0.282 176.965 176.600 0.139 0.000 1.078 9 K CA -0.237 56.136 56.287 0.144 0.000 0.903 9 K CB 1.633 34.191 32.500 0.098 0.000 1.111 9 K HN 0.657 nan 8.250 nan 0.000 0.475 10 S N 1.468 117.280 115.700 0.186 0.000 2.626 10 S HA -0.022 4.448 4.470 -0.000 0.000 0.257 10 S C 1.117 175.782 174.600 0.108 0.000 1.288 10 S CA -0.302 57.983 58.200 0.141 0.000 0.980 10 S CB 1.235 64.555 63.200 0.200 0.000 0.975 10 S HN 0.526 nan 8.310 nan 0.000 0.577 11 S N 0.252 116.001 115.700 0.082 0.000 2.786 11 S HA 0.104 4.574 4.470 -0.000 0.000 0.223 11 S C -0.414 174.217 174.600 0.051 0.000 0.956 11 S CA 0.422 58.655 58.200 0.055 0.000 0.961 11 S CB -1.140 62.074 63.200 0.024 0.000 0.784 11 S HN 0.737 nan 8.310 nan 0.000 0.519 12 D N -0.965 119.477 120.400 0.070 0.000 2.914 12 D HA 0.294 4.934 4.640 -0.000 0.000 0.349 12 D C 0.363 176.701 176.300 0.063 0.000 1.540 12 D CA -0.114 53.920 54.000 0.058 0.000 0.778 12 D CB -0.433 40.400 40.800 0.055 0.000 1.213 12 D HN 0.193 nan 8.370 nan 0.000 0.451 13 G N 0.773 109.615 108.800 0.069 0.000 2.402 13 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.206 13 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.206 13 G C -0.370 174.575 174.900 0.075 0.000 0.637 13 G CA -0.185 44.955 45.100 0.065 0.000 0.974 13 G HN 0.287 nan 8.290 nan 0.000 0.308 14 E N 1.467 121.733 120.200 0.109 0.000 2.777 14 E HA 0.145 4.495 4.350 -0.000 0.000 0.375 14 E C 0.139 176.822 176.600 0.137 0.000 1.093 14 E CA -0.359 56.104 56.400 0.105 0.000 0.755 14 E CB 0.506 30.328 29.700 0.203 0.000 1.595 14 E HN 0.534 nan 8.360 nan 0.000 0.380 15 S N 1.156 116.883 115.700 0.045 0.000 2.558 15 S HA 0.171 4.641 4.470 -0.000 0.000 0.291 15 S C -0.064 174.527 174.600 -0.016 0.000 1.306 15 S CA 0.447 58.685 58.200 0.065 0.000 1.056 15 S CB 0.179 63.388 63.200 0.015 0.000 0.836 15 S HN 0.234 nan 8.310 nan 0.000 0.504 16 F N 1.176 121.143 119.950 0.028 0.000 2.539 16 F HA 0.289 4.816 4.527 -0.000 0.000 0.328 16 F C 0.127 175.942 175.800 0.024 0.000 1.148 16 F CA -0.808 57.210 58.000 0.030 0.000 0.940 16 F CB 1.549 40.572 39.000 0.038 0.000 1.194 16 F HN 0.489 nan 8.300 nan 0.000 0.438 17 E N 4.010 124.286 120.200 0.127 0.000 2.129 17 E HA 0.477 4.827 4.350 -0.000 0.000 0.283 17 E C -1.164 175.504 176.600 0.113 0.000 1.080 17 E CA -0.280 56.173 56.400 0.089 0.000 0.867 17 E CB 0.606 30.327 29.700 0.035 0.000 1.056 17 E HN 0.418 nan 8.360 nan 0.000 0.404 18 V N 1.164 121.137 119.914 0.098 0.000 2.962 18 V HA 0.607 4.727 4.120 -0.000 0.000 0.313 18 V C -0.330 175.790 176.094 0.043 0.000 1.099 18 V CA -1.138 61.209 62.300 0.078 0.000 0.971 18 V CB 1.902 33.776 31.823 0.084 0.000 1.028 18 V HN 0.554 nan 8.190 nan 0.000 0.430 19 E N 1.082 121.298 120.200 0.027 0.000 2.392 19 E HA 0.238 4.587 4.350 -0.000 0.000 0.256 19 E C 0.906 177.510 176.600 0.006 0.000 1.145 19 E CA 0.381 56.788 56.400 0.011 0.000 0.929 19 E CB 0.883 30.583 29.700 -0.000 0.000 0.998 19 E HN 0.957 nan 8.360 nan 0.000 0.442 20 E N 1.543 121.743 120.200 -0.000 0.000 2.013 20 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 20 E C 1.652 178.246 176.600 -0.010 0.000 1.018 20 E CA 2.138 58.535 56.400 -0.006 0.000 0.834 20 E CB -0.383 29.311 29.700 -0.009 0.000 0.770 20 E HN 0.544 nan 8.360 nan 0.000 0.459 21 A N -0.056 122.755 122.820 -0.015 0.000 2.121 21 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 21 A C 2.407 179.981 177.584 -0.018 0.000 1.154 21 A CA 1.283 53.308 52.037 -0.019 0.000 0.679 21 A CB -0.381 18.605 19.000 -0.023 0.000 0.795 21 A HN 0.242 nan 8.150 nan 0.000 0.458 22 V N -0.633 119.273 119.914 -0.014 0.000 2.407 22 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 22 V C 2.907 179.000 176.094 -0.002 0.000 1.041 22 V CA 1.736 64.030 62.300 -0.011 0.000 1.040 22 V CB -0.662 31.159 31.823 -0.005 0.000 0.671 22 V HN 0.573 nan 8.190 nan 0.000 0.455 23 A N -0.827 121.994 122.820 0.001 0.000 2.119 23 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 23 A C 2.006 179.585 177.584 -0.009 0.000 1.153 23 A CA 0.909 52.946 52.037 -0.000 0.000 0.692 23 A CB -0.360 18.643 19.000 0.004 0.000 0.799 23 A HN 0.514 nan 8.150 nan 0.000 0.458 24 L N -0.551 120.664 121.223 -0.013 0.000 2.554 24 L HA -0.007 4.333 4.340 -0.000 0.000 0.226 24 L C 1.876 178.738 176.870 -0.013 0.000 1.137 24 L CA 0.154 54.982 54.840 -0.020 0.000 0.863 24 L CB -0.246 41.796 42.059 -0.027 0.000 0.985 24 L HN 0.283 nan 8.230 nan 0.000 0.451 25 E N 0.056 120.253 120.200 -0.004 0.000 2.153 25 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 25 E C 1.173 177.782 176.600 0.014 0.000 0.988 25 E CA 0.507 56.912 56.400 0.008 0.000 0.811 25 E CB -0.020 29.691 29.700 0.018 0.000 0.746 25 E HN 0.163 nan 8.360 nan 0.000 0.466 26 S N 1.126 116.829 115.700 0.006 0.000 2.405 26 S HA 0.053 4.523 4.470 -0.000 0.000 0.291 26 S C 0.864 175.466 174.600 0.004 0.000 1.137 26 S CA -0.313 57.887 58.200 -0.001 0.000 1.061 26 S CB 0.538 63.725 63.200 -0.023 0.000 1.001 26 S HN 0.053 nan 8.310 nan 0.000 0.507 27 Q N 2.984 122.802 119.800 0.031 0.000 2.508 27 Q HA -0.068 4.272 4.340 -0.000 0.000 0.214 27 Q C 1.235 177.314 176.000 0.131 0.000 0.979 27 Q CA 1.117 56.977 55.803 0.094 0.000 0.911 27 Q CB -0.058 28.765 28.738 0.141 0.000 0.969 27 Q HN 0.747 nan 8.270 nan 0.000 0.504 28 T N 0.389 114.958 114.554 0.024 0.000 2.937 28 T HA 0.047 4.397 4.350 -0.000 0.000 0.260 28 T C 1.742 176.429 174.700 -0.021 0.000 1.051 28 T CA 0.533 62.620 62.100 -0.022 0.000 1.141 28 T CB 0.136 68.919 68.868 -0.142 0.000 0.879 28 T HN 0.253 nan 8.240 nan 0.000 0.459 29 I N 1.059 121.610 120.570 -0.032 0.000 3.226 29 I HA 0.117 4.287 4.170 -0.000 0.000 0.277 29 I C 2.756 178.858 176.117 -0.024 0.000 1.243 29 I CA 0.282 61.564 61.300 -0.030 0.000 1.459 29 I CB -0.429 37.551 38.000 -0.033 0.000 1.093 29 I HN 0.152 nan 8.210 nan 0.000 0.453 30 A N 0.832 123.634 122.820 -0.029 0.000 1.854 30 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 30 A C 1.979 179.485 177.584 -0.129 0.000 1.192 30 A CA 1.185 53.166 52.037 -0.092 0.000 0.611 30 A CB -0.863 18.055 19.000 -0.137 0.000 0.832 30 A HN 0.393 nan 8.150 nan 0.000 0.442 31 H N -1.668 117.386 119.070 -0.026 0.000 2.562 31 H HA 0.128 4.684 4.556 0.000 0.000 0.274 31 H C 1.057 176.371 175.328 -0.023 0.000 1.038 31 H CA 1.041 57.075 56.048 -0.023 0.000 1.161 31 H CB -0.010 29.738 29.762 -0.024 0.000 1.318 31 H HN 0.513 nan 8.280 nan 0.000 0.617 32 M N 0.400 120.023 119.600 0.039 0.000 2.347 32 M HA 0.025 4.504 4.480 -0.000 0.000 0.324 32 M C 0.828 177.129 176.300 0.002 0.000 1.028 32 M CA 0.093 55.405 55.300 0.020 0.000 0.988 32 M CB 0.651 33.255 32.600 0.006 0.000 1.528 32 M HN 0.045 nan 8.290 nan 0.000 0.550 33 V N -2.675 117.231 119.914 -0.014 0.000 3.444 33 V HA 0.296 4.416 4.120 -0.000 0.000 0.308 33 V C 1.158 177.242 176.094 -0.017 0.000 1.371 33 V CA -0.037 62.253 62.300 -0.018 0.000 1.141 33 V CB -0.555 31.250 31.823 -0.029 0.000 1.037 33 V HN 0.186 nan 8.190 nan 0.000 0.433 34 E N 2.924 123.119 120.200 -0.009 0.000 2.048 34 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 34 E C 1.034 177.638 176.600 0.007 0.000 0.956 34 E CA 1.509 57.908 56.400 -0.001 0.000 0.846 34 E CB -0.719 28.990 29.700 0.014 0.000 0.827 34 E HN 0.897 nan 8.360 nan 0.000 0.466 35 D N 2.744 123.153 120.400 0.015 0.000 2.826 35 D HA -0.003 4.637 4.640 -0.000 0.000 0.247 35 D C -0.860 175.446 176.300 0.011 0.000 1.238 35 D CA -0.132 53.876 54.000 0.014 0.000 0.894 35 D CB -1.079 39.732 40.800 0.018 0.000 1.100 35 D HN -0.015 nan 8.370 nan 0.000 0.453 36 D N -0.509 119.895 120.400 0.007 0.000 3.757 36 D HA -0.182 4.458 4.640 -0.000 0.000 0.272 36 D C 0.275 176.580 176.300 0.008 0.000 1.541 36 D CA -0.237 53.766 54.000 0.005 0.000 1.161 36 D CB -0.394 40.407 40.800 0.002 0.000 1.224 36 D HN 0.316 nan 8.370 nan 0.000 0.658 37 C N 1.862 121.168 119.300 0.010 0.000 2.539 37 C HA -0.041 4.419 4.460 -0.000 0.000 0.271 37 C C 2.287 177.285 174.990 0.014 0.000 1.412 37 C CA -0.339 58.687 59.018 0.013 0.000 1.729 37 C CB -1.205 26.544 27.740 0.015 0.000 1.739 37 C HN 0.648 nan 8.230 nan 0.000 0.570 38 V N 1.302 121.223 119.914 0.011 0.000 3.026 38 V HA -0.194 3.926 4.120 -0.000 0.000 0.265 38 V C 1.809 177.912 176.094 0.014 0.000 1.121 38 V CA 1.880 64.188 62.300 0.013 0.000 1.142 38 V CB -0.761 31.067 31.823 0.008 0.000 0.730 38 V HN 0.494 nan 8.190 nan 0.000 0.503 39 D N 1.214 121.621 120.400 0.012 0.000 2.133 39 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 39 D C 1.473 177.782 176.300 0.015 0.000 0.997 39 D CA 1.510 55.518 54.000 0.012 0.000 0.840 39 D CB -0.301 40.506 40.800 0.011 0.000 0.947 39 D HN 0.445 nan 8.370 nan 0.000 0.452 40 N N -0.117 118.593 118.700 0.018 0.000 2.273 40 N HA 0.329 5.069 4.740 -0.000 0.000 0.231 40 N C 0.128 175.654 175.510 0.027 0.000 1.134 40 N CA 0.503 53.566 53.050 0.021 0.000 0.856 40 N CB 0.843 39.343 38.487 0.021 0.000 1.068 40 N HN 0.164 nan 8.380 nan 0.000 0.510 41 G N 0.313 109.130 108.800 0.027 0.000 2.778 41 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 41 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 41 G C -0.246 174.675 174.900 0.035 0.000 1.309 41 G CA -0.287 44.834 45.100 0.035 0.000 0.904 41 G HN 0.355 nan 8.290 nan 0.000 0.593 42 V N 3.952 123.887 119.914 0.034 0.000 2.425 42 V HA 0.515 4.635 4.120 -0.000 0.000 0.276 42 V C -1.505 174.614 176.094 0.041 0.000 1.017 42 V CA -0.793 61.524 62.300 0.028 0.000 1.062 42 V CB 0.674 32.505 31.823 0.013 0.000 0.997 42 V HN 0.735 nan 8.190 nan 0.000 0.476 43 P HA 0.441 nan 4.420 nan 0.000 0.287 43 P C -1.191 176.156 177.300 0.079 0.000 1.294 43 P CA -0.378 62.759 63.100 0.062 0.000 0.776 43 P CB 0.890 32.623 31.700 0.055 0.000 0.889 44 L N 2.894 124.182 121.223 0.108 0.000 2.492 44 L HA 0.545 4.885 4.340 -0.000 0.000 0.258 44 L C -2.557 174.438 176.870 0.209 0.000 1.028 44 L CA -1.826 53.130 54.840 0.194 0.000 0.900 44 L CB 1.496 43.656 42.059 0.168 0.000 1.191 44 L HN 0.036 nan 8.230 nan 0.000 0.459 45 P HA 0.239 nan 4.420 nan 0.000 0.253 45 P C -0.033 177.259 177.300 -0.013 0.000 1.459 45 P CA 0.327 63.469 63.100 0.070 0.000 0.908 45 P CB 0.149 31.882 31.700 0.054 0.000 1.470 46 N N -0.942 117.703 118.700 -0.092 0.000 2.187 46 N HA 0.121 4.861 4.740 -0.000 0.000 0.212 46 N C -0.719 174.629 175.510 -0.269 0.000 1.152 46 N CA -0.117 52.708 53.050 -0.374 0.000 0.872 46 N CB 0.859 38.751 38.487 -0.992 0.000 1.025 46 N HN -0.095 nan 8.380 nan 0.000 0.514 47 V N 1.118 121.005 119.914 -0.045 0.000 2.357 47 V HA 0.206 4.326 4.120 -0.000 0.000 0.284 47 V C 0.650 176.751 176.094 0.012 0.000 1.018 47 V CA -0.734 61.575 62.300 0.014 0.000 0.841 47 V CB 1.337 33.217 31.823 0.095 0.000 0.991 47 V HN 0.015 nan 8.190 nan 0.000 0.437 48 T N 3.005 117.560 114.554 0.003 0.000 2.946 48 T HA -0.047 4.303 4.350 -0.000 0.000 0.312 48 T C 1.442 176.163 174.700 0.035 0.000 1.066 48 T CA 1.145 63.257 62.100 0.020 0.000 1.138 48 T CB 0.841 69.717 68.868 0.014 0.000 1.014 48 T HN 0.927 nan 8.240 nan 0.000 0.544 49 S N 2.523 118.268 115.700 0.076 0.000 2.368 49 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 49 S C 2.043 176.723 174.600 0.133 0.000 1.029 49 S CA 1.357 59.641 58.200 0.141 0.000 0.988 49 S CB -0.240 63.109 63.200 0.247 0.000 0.838 49 S HN 0.743 nan 8.310 nan 0.000 0.462 50 K N 0.409 120.874 120.400 0.107 0.000 2.113 50 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 50 K C 1.873 178.510 176.600 0.061 0.000 1.047 50 K CA 1.571 57.913 56.287 0.090 0.000 0.928 50 K CB -0.209 32.325 32.500 0.056 0.000 0.716 50 K HN 0.351 nan 8.250 nan 0.000 0.446 51 I N 1.191 121.780 120.570 0.031 0.000 2.235 51 I HA -0.212 3.958 4.170 -0.000 0.000 0.241 51 I C 2.389 178.505 176.117 -0.002 0.000 1.085 51 I CA 0.576 61.887 61.300 0.019 0.000 1.378 51 I CB -1.013 36.995 38.000 0.013 0.000 1.076 51 I HN 0.263 nan 8.210 nan 0.000 0.415 52 L N 1.830 123.010 121.223 -0.071 0.000 2.089 52 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 52 L C 2.533 179.252 176.870 -0.251 0.000 1.079 52 L CA 2.232 56.952 54.840 -0.200 0.000 0.758 52 L CB -1.051 40.782 42.059 -0.376 0.000 0.891 52 L HN 0.214 nan 8.230 nan 0.000 0.433 53 A N -0.583 122.132 122.820 -0.174 0.000 1.865 53 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 53 A C 2.406 180.063 177.584 0.120 0.000 1.191 53 A CA 2.161 54.217 52.037 0.032 0.000 0.623 53 A CB -0.632 18.496 19.000 0.213 0.000 0.826 53 A HN 0.511 nan 8.150 nan 0.000 0.444 54 K N -0.552 119.937 120.400 0.147 0.000 2.147 54 K HA -0.062 4.257 4.320 -0.000 0.000 0.205 54 K C 1.890 178.687 176.600 0.328 0.000 1.049 54 K CA 1.299 57.749 56.287 0.273 0.000 0.936 54 K CB -0.288 32.337 32.500 0.208 0.000 0.722 54 K HN 0.350 nan 8.250 nan 0.000 0.446 55 V N 1.612 121.635 119.914 0.181 0.000 2.307 55 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 55 V C 2.111 178.297 176.094 0.153 0.000 1.045 55 V CA 1.546 63.944 62.300 0.163 0.000 1.024 55 V CB -0.342 31.524 31.823 0.072 0.000 0.651 55 V HN 0.259 nan 8.190 nan 0.000 0.449 56 I N 0.086 120.705 120.570 0.082 0.000 2.286 56 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 56 I C 2.556 178.736 176.117 0.105 0.000 1.115 56 I CA 1.833 63.176 61.300 0.072 0.000 1.392 56 I CB -0.474 37.551 38.000 0.042 0.000 1.065 56 I HN 0.407 nan 8.210 nan 0.000 0.418 57 E N 0.791 121.089 120.200 0.163 0.000 2.097 57 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 57 E C 2.249 178.928 176.600 0.132 0.000 1.000 57 E CA 1.674 58.188 56.400 0.190 0.000 0.804 57 E CB -0.194 29.704 29.700 0.331 0.000 0.740 57 E HN 0.551 nan 8.360 nan 0.000 0.454 58 Y N 0.522 120.794 120.300 -0.046 0.000 2.133 58 Y HA -0.239 4.311 4.550 -0.000 0.000 0.287 58 Y C 2.381 178.261 175.900 -0.034 0.000 1.134 58 Y CA 1.797 59.808 58.100 -0.148 0.000 1.133 58 Y CB -0.618 37.680 38.460 -0.270 0.000 0.987 58 Y HN 0.164 nan 8.280 nan 0.000 0.502 59 C N 0.627 119.927 119.300 0.001 0.000 2.429 59 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 59 C C 2.624 177.544 174.990 -0.116 0.000 1.262 59 C CA 1.421 60.390 59.018 -0.081 0.000 1.733 59 C CB -1.106 26.648 27.740 0.024 0.000 2.010 59 C HN 0.561 nan 8.230 nan 0.000 0.483 60 K N 1.413 121.763 120.400 -0.084 0.000 2.015 60 K HA -0.249 4.071 4.320 -0.000 0.000 0.216 60 K C 2.213 178.688 176.600 -0.208 0.000 1.052 60 K CA 2.104 58.325 56.287 -0.111 0.000 0.937 60 K CB -0.339 32.114 32.500 -0.079 0.000 0.719 60 K HN 0.331 nan 8.250 nan 0.000 0.446 61 R N -0.670 119.631 120.500 -0.332 0.000 2.096 61 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 61 R C 1.965 177.998 176.300 -0.446 0.000 1.127 61 R CA 1.958 57.742 56.100 -0.527 0.000 0.968 61 R CB -0.620 29.062 30.300 -1.029 0.000 0.861 61 R HN 0.471 nan 8.270 nan 0.000 0.440 62 H N -1.191 117.597 119.070 -0.470 0.000 2.395 62 H HA 0.061 4.617 4.556 0.000 0.000 0.299 62 H C 1.750 176.934 175.328 -0.240 0.000 1.070 62 H CA 1.593 57.411 56.048 -0.382 0.000 1.356 62 H CB 0.195 29.661 29.762 -0.494 0.000 1.401 62 H HN -0.024 nan 8.280 nan 0.000 0.524 63 V N 0.749 120.603 119.914 -0.100 0.000 2.490 63 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 63 V C 0.994 177.023 176.094 -0.108 0.000 1.061 63 V CA 1.549 63.799 62.300 -0.084 0.000 1.064 63 V CB -0.317 31.463 31.823 -0.071 0.000 0.670 63 V HN 0.492 nan 8.190 nan 0.000 0.461 64 E N 0.356 120.464 120.200 -0.154 0.000 2.651 64 E HA 0.202 4.552 4.350 -0.000 0.000 0.236 64 E C 0.994 177.491 176.600 -0.172 0.000 1.422 64 E CA 0.340 56.645 56.400 -0.159 0.000 1.534 64 E CB -0.115 29.471 29.700 -0.190 0.000 1.381 64 E HN 0.548 nan 8.360 nan 0.000 0.435 65 A N 0.352 123.086 122.820 -0.145 0.000 2.574 65 A HA 0.458 4.778 4.320 -0.000 0.000 0.283 65 A C 1.700 179.234 177.584 -0.084 0.000 1.270 65 A CA 0.234 52.194 52.037 -0.128 0.000 0.945 65 A CB 0.262 19.181 19.000 -0.135 0.000 1.127 65 A HN 0.367 nan 8.150 nan 0.000 0.522 66 A N 0.724 123.499 122.820 -0.076 0.000 1.841 66 A HA 0.386 4.706 4.320 -0.000 0.000 0.214 66 A C 1.770 179.322 177.584 -0.053 0.000 1.195 66 A CA 1.255 53.258 52.037 -0.056 0.000 0.611 66 A CB -0.998 17.970 19.000 -0.053 0.000 0.835 66 A HN 1.155 nan 8.150 nan 0.000 0.443 81 D N 1.032 121.431 120.400 -0.001 0.000 2.117 81 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 81 D C 1.069 177.382 176.300 0.022 0.000 0.987 81 D CA 1.151 55.158 54.000 0.012 0.000 0.829 81 D CB 0.164 40.970 40.800 0.009 0.000 0.961 81 D HN 0.128 nan 8.370 nan 0.000 0.460 82 D N -0.473 119.933 120.400 0.010 0.000 2.340 82 D HA 0.025 4.665 4.640 -0.000 0.000 0.220 82 D C 1.919 178.245 176.300 0.045 0.000 1.039 82 D CA -0.083 53.933 54.000 0.028 0.000 0.866 82 D CB 0.626 41.431 40.800 0.008 0.000 0.913 82 D HN 0.293 nan 8.370 nan 0.000 0.523 83 L N 0.475 121.708 121.223 0.016 0.000 2.084 83 L HA -0.047 4.293 4.340 -0.000 0.000 0.202 83 L C 2.183 179.136 176.870 0.138 0.000 1.074 83 L CA 0.794 55.646 54.840 0.019 0.000 0.757 83 L CB 0.046 42.043 42.059 -0.104 0.000 0.918 83 L HN -0.152 nan 8.230 nan 0.000 0.444 84 K N 0.030 120.497 120.400 0.112 0.000 2.286 84 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 84 K C 1.968 178.650 176.600 0.137 0.000 1.045 84 K CA 1.159 57.526 56.287 0.133 0.000 0.935 84 K CB -0.186 32.371 32.500 0.095 0.000 0.737 84 K HN 0.328 nan 8.250 nan 0.000 0.460 85 A N 1.978 124.877 122.820 0.131 0.000 1.832 85 A HA -0.185 4.134 4.320 -0.000 0.000 0.214 85 A C 1.923 179.619 177.584 0.186 0.000 1.200 85 A CA 1.231 53.347 52.037 0.132 0.000 0.610 85 A CB -1.084 17.985 19.000 0.115 0.000 0.842 85 A HN 0.659 nan 8.150 nan 0.000 0.444 86 W N 1.282 122.612 121.300 0.051 0.000 2.338 86 W HA -0.192 4.468 4.660 -0.000 0.000 0.304 86 W C 1.090 177.708 176.519 0.165 0.000 1.212 86 W CA 2.196 59.589 57.345 0.080 0.000 1.264 86 W CB -0.661 28.812 29.460 0.022 0.000 1.142 86 W HN 0.395 nan 8.180 nan 0.000 0.512 87 D N 0.876 121.463 120.400 0.312 0.000 2.087 87 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 87 D C 2.541 178.922 176.300 0.135 0.000 0.993 87 D CA 2.785 56.957 54.000 0.287 0.000 0.828 87 D CB -0.942 40.089 40.800 0.386 0.000 0.968 87 D HN 0.148 nan 8.370 nan 0.000 0.448 88 A N 0.685 123.568 122.820 0.105 0.000 1.917 88 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 88 A C 1.987 179.563 177.584 -0.013 0.000 1.182 88 A CA 2.218 54.284 52.037 0.048 0.000 0.633 88 A CB -0.631 18.398 19.000 0.048 0.000 0.819 88 A HN 0.160 nan 8.150 nan 0.000 0.448 89 D N -1.825 118.549 120.400 -0.043 0.000 2.224 89 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 89 D C 1.483 177.668 176.300 -0.190 0.000 0.965 89 D CA 0.624 54.563 54.000 -0.102 0.000 0.852 89 D CB -0.244 40.509 40.800 -0.078 0.000 0.947 89 D HN 0.384 nan 8.370 nan 0.000 0.494 90 F N 0.365 120.041 119.950 -0.457 0.000 2.407 90 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 90 F C 1.829 177.482 175.800 -0.246 0.000 1.097 90 F CA 0.843 58.539 58.000 -0.507 0.000 1.422 90 F CB 0.006 38.621 39.000 -0.641 0.000 1.067 90 F HN -0.104 nan 8.300 nan 0.000 0.539 91 M N -0.008 119.452 119.600 -0.233 0.000 2.502 91 M HA 0.057 4.537 4.480 -0.000 0.000 0.243 91 M C 0.491 176.655 176.300 -0.226 0.000 1.130 91 M CA 0.478 55.628 55.300 -0.251 0.000 1.055 91 M CB -0.552 31.994 32.600 -0.090 0.000 1.457 91 M HN -0.067 nan 8.290 nan 0.000 0.488 92 K N 2.721 123.001 120.400 -0.201 0.000 2.360 92 K HA 0.163 4.483 4.320 -0.000 0.000 0.225 92 K C 0.015 176.498 176.600 -0.195 0.000 1.246 92 K CA 0.227 56.415 56.287 -0.164 0.000 1.198 92 K CB -0.887 31.538 32.500 -0.126 0.000 1.348 92 K HN 0.409 nan 8.250 nan 0.000 0.232 93 I N -2.672 117.767 120.570 -0.219 0.000 3.206 93 I HA 0.370 4.540 4.170 -0.000 0.000 0.313 93 I C -0.141 175.854 176.117 -0.204 0.000 1.103 93 I CA -1.451 59.716 61.300 -0.222 0.000 0.985 93 I CB 1.500 39.330 38.000 -0.282 0.000 1.240 93 I HN 0.040 nan 8.210 nan 0.000 0.464 94 D N 1.658 121.939 120.400 -0.197 0.000 2.358 94 D HA 0.083 4.723 4.640 -0.000 0.000 0.244 94 D C 0.391 176.509 176.300 -0.303 0.000 1.163 94 D CA -0.241 53.633 54.000 -0.210 0.000 0.945 94 D CB 1.369 42.068 40.800 -0.169 0.000 1.152 94 D HN 0.771 nan 8.370 nan 0.000 0.451 95 Q N 0.654 120.234 119.800 -0.367 0.000 1.985 95 Q HA -0.228 4.112 4.340 -0.000 0.000 0.207 95 Q C 2.246 177.716 176.000 -0.884 0.000 0.996 95 Q CA 2.371 57.768 55.803 -0.677 0.000 0.851 95 Q CB -0.473 27.923 28.738 -0.569 0.000 0.921 95 Q HN 0.741 nan 8.270 nan 0.000 0.418 96 A N 0.411 122.931 122.820 -0.500 0.000 1.958 96 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 96 A C 2.255 179.706 177.584 -0.222 0.000 1.178 96 A CA 2.270 54.136 52.037 -0.285 0.000 0.642 96 A CB -1.048 17.884 19.000 -0.113 0.000 0.816 96 A HN 0.395 nan 8.150 nan 0.000 0.453 97 T N -0.434 113.982 114.554 -0.230 0.000 2.812 97 T HA -0.075 4.275 4.350 -0.000 0.000 0.264 97 T C 1.824 176.426 174.700 -0.164 0.000 1.042 97 T CA 1.293 63.296 62.100 -0.161 0.000 1.140 97 T CB -0.341 68.430 68.868 -0.161 0.000 0.870 97 T HN 0.347 nan 8.240 nan 0.000 0.445 98 L N 1.097 122.161 121.223 -0.265 0.000 2.013 98 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 98 L C 1.883 178.770 176.870 0.028 0.000 1.073 98 L CA 1.945 56.675 54.840 -0.183 0.000 0.753 98 L CB -1.119 40.785 42.059 -0.257 0.000 0.890 98 L HN 0.166 nan 8.230 nan 0.000 0.432 99 F N 0.244 120.186 119.950 -0.015 0.000 2.102 99 F HA -0.141 4.386 4.527 0.000 0.000 0.298 99 F C 2.612 178.401 175.800 -0.018 0.000 1.105 99 F CA 1.100 59.096 58.000 -0.007 0.000 1.239 99 F CB -1.410 37.594 39.000 0.006 0.000 0.991 99 F HN 0.169 nan 8.300 nan 0.000 0.474 100 E N 0.321 120.614 120.200 0.156 0.000 2.267 100 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 100 E C 2.504 179.134 176.600 0.050 0.000 0.998 100 E CA 0.618 57.061 56.400 0.073 0.000 0.830 100 E CB -0.475 29.242 29.700 0.028 0.000 0.751 100 E HN 0.415 nan 8.360 nan 0.000 0.491 101 L N 0.027 121.275 121.223 0.042 0.000 2.095 101 L HA -0.082 4.258 4.340 -0.000 0.000 0.204 101 L C 2.429 179.322 176.870 0.038 0.000 1.080 101 L CA 0.534 55.389 54.840 0.026 0.000 0.759 101 L CB -0.213 41.839 42.059 -0.011 0.000 0.914 101 L HN 0.101 nan 8.230 nan 0.000 0.439 102 I N -0.130 120.475 120.570 0.059 0.000 2.099 102 I HA -0.373 3.797 4.170 -0.000 0.000 0.239 102 I C 2.470 178.615 176.117 0.046 0.000 1.066 102 I CA 1.496 62.826 61.300 0.050 0.000 1.324 102 I CB -0.329 37.711 38.000 0.067 0.000 1.037 102 I HN 0.202 nan 8.210 nan 0.000 0.401 103 L N 0.566 121.819 121.223 0.051 0.000 2.051 103 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 103 L C 2.748 179.662 176.870 0.074 0.000 1.076 103 L CA 1.706 56.570 54.840 0.041 0.000 0.758 103 L CB -0.683 41.389 42.059 0.021 0.000 0.890 103 L HN 0.317 nan 8.230 nan 0.000 0.433 104 A N -0.619 122.248 122.820 0.078 0.000 1.897 104 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 104 A C 2.495 180.153 177.584 0.123 0.000 1.181 104 A CA 1.447 53.558 52.037 0.123 0.000 0.620 104 A CB -0.718 18.334 19.000 0.085 0.000 0.821 104 A HN 0.393 nan 8.150 nan 0.000 0.443 105 A N 0.030 122.890 122.820 0.066 0.000 1.972 105 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 105 A C 1.924 179.536 177.584 0.047 0.000 1.169 105 A CA 2.022 54.082 52.037 0.038 0.000 0.635 105 A CB -0.695 18.305 19.000 0.000 0.000 0.810 105 A HN 0.603 nan 8.150 nan 0.000 0.446 106 N N -1.970 116.768 118.700 0.064 0.000 2.270 106 N HA -0.141 4.599 4.740 -0.000 0.000 0.181 106 N C 1.510 177.085 175.510 0.108 0.000 1.016 106 N CA 1.332 54.421 53.050 0.064 0.000 0.870 106 N CB -0.320 38.198 38.487 0.053 0.000 0.979 106 N HN 0.529 nan 8.380 nan 0.000 0.431 107 Y N 0.897 121.196 120.300 -0.002 0.000 2.220 107 Y HA 0.117 4.667 4.550 -0.000 0.000 0.291 107 Y C 0.717 176.619 175.900 0.004 0.000 1.129 107 Y CA 0.943 59.043 58.100 -0.001 0.000 1.161 107 Y CB -0.255 38.204 38.460 -0.002 0.000 0.997 107 Y HN -0.051 nan 8.280 nan 0.000 0.522 108 L N 0.045 121.203 121.223 -0.107 0.000 2.859 108 L HA 0.127 4.467 4.340 -0.000 0.000 0.181 108 L C 0.483 177.315 176.870 -0.062 0.000 1.196 108 L CA -0.300 54.445 54.840 -0.158 0.000 1.062 108 L CB -0.182 41.833 42.059 -0.074 0.000 1.961 108 L HN 0.025 nan 8.230 nan 0.000 0.507 109 N N 0.383 119.065 118.700 -0.030 0.000 2.687 109 N HA 0.316 5.056 4.740 -0.000 0.000 0.275 109 N C -1.264 174.256 175.510 0.016 0.000 1.789 109 N CA -0.092 52.958 53.050 -0.001 0.000 0.806 109 N CB 0.562 39.051 38.487 0.004 0.000 1.256 109 N HN 0.387 nan 8.380 nan 0.000 0.500 110 I N 1.507 122.089 120.570 0.020 0.000 2.310 110 I HA 0.142 4.312 4.170 -0.000 0.000 0.287 110 I C 1.627 177.762 176.117 0.030 0.000 1.073 110 I CA -0.333 60.987 61.300 0.034 0.000 1.216 110 I CB 1.322 39.352 38.000 0.051 0.000 1.415 110 I HN 0.032 nan 8.210 nan 0.000 0.480 111 K N 5.286 125.706 120.400 0.033 0.000 2.057 111 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 111 K C 1.781 178.404 176.600 0.037 0.000 1.049 111 K CA 1.740 58.045 56.287 0.031 0.000 0.931 111 K CB 0.115 32.633 32.500 0.031 0.000 0.714 111 K HN 0.701 nan 8.250 nan 0.000 0.440 112 N N 1.063 119.796 118.700 0.055 0.000 2.364 112 N HA -0.196 4.544 4.740 -0.000 0.000 0.183 112 N C 1.806 177.354 175.510 0.064 0.000 1.022 112 N CA 0.937 54.033 53.050 0.077 0.000 0.883 112 N CB -0.222 38.309 38.487 0.072 0.000 0.965 112 N HN 0.213 nan 8.380 nan 0.000 0.438 113 L N -0.057 121.167 121.223 0.001 0.000 2.221 113 L HA 0.223 4.563 4.340 -0.000 0.000 0.202 113 L C 2.148 178.943 176.870 -0.125 0.000 1.074 113 L CA 0.580 55.287 54.840 -0.222 0.000 0.795 113 L CB -0.601 41.289 42.059 -0.282 0.000 0.960 113 L HN -0.039 nan 8.230 nan 0.000 0.458 114 L N 0.015 121.210 121.223 -0.045 0.000 2.017 114 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 114 L C 1.717 178.583 176.870 -0.005 0.000 1.073 114 L CA 1.821 56.651 54.840 -0.017 0.000 0.745 114 L CB -0.799 41.261 42.059 0.002 0.000 0.894 114 L HN 0.281 nan 8.230 nan 0.000 0.432 115 D N -1.259 119.145 120.400 0.006 0.000 2.389 115 D HA -0.156 4.484 4.640 -0.000 0.000 0.221 115 D C 1.822 178.140 176.300 0.029 0.000 0.974 115 D CA 0.838 54.852 54.000 0.024 0.000 0.923 115 D CB 0.114 40.936 40.800 0.037 0.000 0.892 115 D HN 0.286 nan 8.370 nan 0.000 0.518 116 L N -0.588 120.638 121.223 0.005 0.000 2.445 116 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 116 L C 2.144 179.019 176.870 0.010 0.000 1.053 116 L CA 1.147 55.997 54.840 0.016 0.000 0.841 116 L CB -0.767 41.288 42.059 -0.006 0.000 1.074 116 L HN 0.015 nan 8.230 nan 0.000 0.479 117 T N -2.694 111.849 114.554 -0.019 0.000 2.701 117 T HA -0.194 4.156 4.350 -0.000 0.000 0.263 117 T C 1.990 176.717 174.700 0.044 0.000 1.040 117 T CA 1.496 63.601 62.100 0.007 0.000 1.147 117 T CB -1.546 67.322 68.868 0.000 0.000 0.865 117 T HN 0.407 nan 8.240 nan 0.000 0.426 118 C N 1.574 120.895 119.300 0.035 0.000 2.413 118 C HA -0.062 4.398 4.460 -0.000 0.000 0.276 118 C C 2.961 177.979 174.990 0.047 0.000 1.236 118 C CA 1.111 60.152 59.018 0.039 0.000 1.735 118 C CB -1.385 26.366 27.740 0.018 0.000 2.031 118 C HN 0.586 nan 8.230 nan 0.000 0.474 119 Q N 0.654 120.479 119.800 0.042 0.000 2.226 119 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 119 Q C 2.002 178.037 176.000 0.058 0.000 0.975 119 Q CA 2.026 57.858 55.803 0.048 0.000 0.866 119 Q CB -0.524 28.242 28.738 0.048 0.000 0.915 119 Q HN 0.647 nan 8.270 nan 0.000 0.440 120 T N -0.945 113.645 114.554 0.061 0.000 2.812 120 T HA -0.039 4.311 4.350 -0.000 0.000 0.264 120 T C 1.659 176.414 174.700 0.093 0.000 1.042 120 T CA 1.166 63.303 62.100 0.062 0.000 1.140 120 T CB -0.124 68.769 68.868 0.042 0.000 0.870 120 T HN 0.097 nan 8.240 nan 0.000 0.445 121 V N 1.854 121.848 119.914 0.133 0.000 2.307 121 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 121 V C 2.908 179.107 176.094 0.175 0.000 1.045 121 V CA 1.635 64.066 62.300 0.218 0.000 1.024 121 V CB -1.215 30.756 31.823 0.246 0.000 0.651 121 V HN 0.496 nan 8.190 nan 0.000 0.449 122 A N -0.098 122.784 122.820 0.104 0.000 1.940 122 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 122 A C 1.959 179.594 177.584 0.085 0.000 1.176 122 A CA 2.168 54.250 52.037 0.076 0.000 0.631 122 A CB -0.648 18.380 19.000 0.047 0.000 0.814 122 A HN 0.536 nan 8.150 nan 0.000 0.446 123 D N -0.728 119.721 120.400 0.080 0.000 2.219 123 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 123 D C 1.898 178.241 176.300 0.073 0.000 0.970 123 D CA 1.045 55.084 54.000 0.066 0.000 0.851 123 D CB -0.269 40.563 40.800 0.053 0.000 0.943 123 D HN 0.527 nan 8.370 nan 0.000 0.488 124 M N -0.252 119.411 119.600 0.104 0.000 2.254 124 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 124 M C 1.923 178.308 176.300 0.142 0.000 1.066 124 M CA 0.833 56.196 55.300 0.105 0.000 1.123 124 M CB 0.188 32.867 32.600 0.132 0.000 1.388 124 M HN 0.015 nan 8.290 nan 0.000 0.425 125 I N -0.314 120.360 120.570 0.174 0.000 2.235 125 I HA -0.119 4.051 4.170 -0.000 0.000 0.241 125 I C 0.774 176.945 176.117 0.089 0.000 1.085 125 I CA 0.659 62.050 61.300 0.152 0.000 1.378 125 I CB -0.869 37.200 38.000 0.115 0.000 1.076 125 I HN 0.143 nan 8.210 nan 0.000 0.415 126 K N 2.027 122.470 120.400 0.070 0.000 2.321 126 K HA 0.016 4.336 4.320 -0.000 0.000 0.266 126 K C 0.863 177.490 176.600 0.045 0.000 1.215 126 K CA 0.796 57.113 56.287 0.050 0.000 1.225 126 K CB -0.304 32.222 32.500 0.044 0.000 0.827 126 K HN 0.648 nan 8.250 nan 0.000 0.478 127 G N 2.610 111.435 108.800 0.041 0.000 2.380 127 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.197 127 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.197 127 G C -0.089 174.831 174.900 0.034 0.000 1.001 127 G CA -0.584 44.536 45.100 0.033 0.000 0.668 127 G HN 0.456 nan 8.290 nan 0.000 0.483 128 K N 1.273 121.700 120.400 0.045 0.000 2.138 128 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 128 K C 0.701 177.328 176.600 0.044 0.000 1.015 128 K CA 0.409 56.724 56.287 0.047 0.000 0.917 128 K CB 0.917 33.457 32.500 0.066 0.000 1.021 128 K HN 0.383 nan 8.250 nan 0.000 0.485 129 T N -2.328 112.251 114.554 0.041 0.000 2.936 129 T HA 0.248 4.598 4.350 -0.000 0.000 0.282 129 T C -2.048 172.681 174.700 0.048 0.000 1.003 129 T CA -2.094 60.027 62.100 0.036 0.000 1.005 129 T CB 1.407 70.290 68.868 0.025 0.000 1.097 129 T HN 0.144 nan 8.240 nan 0.000 0.532 130 P HA -0.080 nan 4.420 nan 0.000 0.216 130 P C 1.352 178.692 177.300 0.067 0.000 1.150 130 P CA 0.937 64.074 63.100 0.061 0.000 0.843 130 P CB 0.147 31.882 31.700 0.058 0.000 0.787 131 E N 0.329 120.561 120.200 0.053 0.000 2.015 131 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 131 E C 1.933 178.566 176.600 0.056 0.000 0.991 131 E CA 1.398 57.829 56.400 0.051 0.000 0.802 131 E CB -0.891 28.830 29.700 0.036 0.000 0.759 131 E HN 0.240 nan 8.360 nan 0.000 0.447 132 E N 0.175 120.404 120.200 0.048 0.000 2.147 132 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 132 E C 2.044 178.690 176.600 0.077 0.000 1.005 132 E CA 1.166 57.594 56.400 0.048 0.000 0.810 132 E CB -0.210 29.513 29.700 0.038 0.000 0.736 132 E HN 0.303 nan 8.360 nan 0.000 0.460 133 I N 1.301 121.937 120.570 0.109 0.000 2.072 133 I HA -0.264 3.906 4.170 -0.000 0.000 0.235 133 I C 2.544 178.803 176.117 0.237 0.000 1.058 133 I CA 1.617 63.033 61.300 0.193 0.000 1.320 133 I CB -1.182 36.911 38.000 0.156 0.000 1.047 133 I HN 0.192 nan 8.210 nan 0.000 0.397 134 R N 0.130 120.722 120.500 0.154 0.000 2.285 134 R HA -0.036 4.304 4.340 -0.000 0.000 0.213 134 R C 1.911 178.283 176.300 0.120 0.000 1.068 134 R CA 1.052 57.238 56.100 0.143 0.000 1.004 134 R CB -0.945 29.401 30.300 0.077 0.000 0.873 134 R HN 0.230 nan 8.270 nan 0.000 0.467 135 T N 1.569 116.178 114.554 0.092 0.000 2.639 135 T HA -0.136 4.214 4.350 -0.000 0.000 0.261 135 T C 1.674 176.395 174.700 0.034 0.000 1.053 135 T CA 2.189 64.320 62.100 0.052 0.000 1.158 135 T CB -0.293 68.593 68.868 0.030 0.000 0.863 135 T HN 0.588 nan 8.240 nan 0.000 0.413 136 T N -1.056 113.502 114.554 0.007 0.000 3.439 136 T HA 0.156 4.506 4.350 -0.000 0.000 0.251 136 T C 0.479 174.987 174.700 -0.319 0.000 1.108 136 T CA 0.308 62.323 62.100 -0.142 0.000 0.982 136 T CB -0.697 68.056 68.868 -0.193 0.000 1.024 136 T HN 0.274 nan 8.240 nan 0.000 0.573 137 F N -0.083 119.888 119.950 0.035 0.000 3.064 137 F HA 0.361 4.888 4.527 0.000 0.000 0.384 137 F C 0.501 176.325 175.800 0.040 0.000 1.083 137 F CA -1.057 56.978 58.000 0.058 0.000 1.037 137 F CB -0.141 38.894 39.000 0.057 0.000 1.322 137 F HN 0.214 nan 8.300 nan 0.000 0.535 138 N N 2.122 120.924 118.700 0.170 0.000 2.608 138 N HA -0.207 4.533 4.740 -0.000 0.000 0.273 138 N C -1.195 174.374 175.510 0.098 0.000 1.133 138 N CA 0.462 53.574 53.050 0.103 0.000 0.726 138 N CB -0.910 37.621 38.487 0.072 0.000 0.890 138 N HN 0.333 nan 8.380 nan 0.000 0.548 139 I N 1.513 122.134 120.570 0.085 0.000 2.436 139 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 139 I C 0.291 176.414 176.117 0.010 0.000 1.010 139 I CA -1.087 60.234 61.300 0.035 0.000 1.098 139 I CB 1.699 39.708 38.000 0.015 0.000 1.266 139 I HN 0.245 nan 8.210 nan 0.000 0.434 140 K N 4.274 124.666 120.400 -0.014 0.000 2.339 140 K HA 0.191 4.511 4.320 -0.000 0.000 0.286 140 K C 0.009 176.577 176.600 -0.053 0.000 1.050 140 K CA -0.509 55.765 56.287 -0.022 0.000 0.956 140 K CB 0.681 33.167 32.500 -0.024 0.000 0.990 140 K HN 0.407 nan 8.250 nan 0.000 0.475 141 N N 3.889 122.570 118.700 -0.031 0.000 2.400 141 N HA -0.071 4.669 4.740 -0.000 0.000 0.267 141 N C -0.620 174.850 175.510 -0.066 0.000 1.208 141 N CA -0.264 52.760 53.050 -0.043 0.000 0.951 141 N CB 0.518 39.032 38.487 0.045 0.000 1.227 141 N HN 0.772 nan 8.380 nan 0.000 0.488 142 D N 3.046 123.336 120.400 -0.185 0.000 2.427 142 D HA 0.005 4.645 4.640 -0.000 0.000 0.224 142 D C -0.162 176.064 176.300 -0.124 0.000 1.157 142 D CA -0.346 53.565 54.000 -0.148 0.000 0.828 142 D CB -0.924 39.775 40.800 -0.168 0.000 0.974 142 D HN 0.301 nan 8.370 nan 0.000 0.498 143 F N 2.270 122.211 119.950 -0.014 0.000 2.472 143 F HA 0.116 4.643 4.527 -0.000 0.000 0.364 143 F C 1.693 177.485 175.800 -0.014 0.000 1.090 143 F CA -0.754 57.236 58.000 -0.016 0.000 1.188 143 F CB 0.926 39.914 39.000 -0.019 0.000 1.105 143 F HN -0.171 nan 8.300 nan 0.000 0.536 144 T N 2.329 117.003 114.554 0.199 0.000 2.932 144 T HA 0.055 4.405 4.350 -0.000 0.000 0.312 144 T C -1.780 172.967 174.700 0.078 0.000 1.071 144 T CA -1.395 60.768 62.100 0.105 0.000 1.128 144 T CB 1.202 70.111 68.868 0.070 0.000 0.984 144 T HN 0.318 nan 8.240 nan 0.000 0.549 145 P HA -0.011 nan 4.420 nan 0.000 0.220 145 P C 1.122 178.404 177.300 -0.029 0.000 1.148 145 P CA 0.855 63.957 63.100 0.004 0.000 0.803 145 P CB 0.089 31.791 31.700 0.002 0.000 0.782 146 E N 0.056 120.246 120.200 -0.016 0.000 2.047 146 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 146 E C 1.942 178.508 176.600 -0.058 0.000 0.987 146 E CA 1.139 57.520 56.400 -0.031 0.000 0.799 146 E CB -0.732 28.963 29.700 -0.009 0.000 0.752 146 E HN 0.399 nan 8.360 nan 0.000 0.449 147 E N 0.673 120.853 120.200 -0.033 0.000 2.023 147 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 147 E C 2.176 178.615 176.600 -0.268 0.000 1.003 147 E CA 1.308 57.668 56.400 -0.067 0.000 0.809 147 E CB -0.167 29.590 29.700 0.095 0.000 0.755 147 E HN 0.284 nan 8.360 nan 0.000 0.449 148 E N 0.863 120.849 120.200 -0.356 0.000 2.114 148 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 148 E C 2.123 178.519 176.600 -0.341 0.000 1.008 148 E CA 1.512 57.597 56.400 -0.524 0.000 0.810 148 E CB 0.039 29.563 29.700 -0.293 0.000 0.739 148 E HN 0.216 nan 8.360 nan 0.000 0.456 149 E N 0.096 120.161 120.200 -0.224 0.000 2.047 149 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 149 E C 2.106 178.565 176.600 -0.235 0.000 0.987 149 E CA 0.961 57.236 56.400 -0.208 0.000 0.799 149 E CB -0.036 29.578 29.700 -0.144 0.000 0.752 149 E HN 0.298 nan 8.360 nan 0.000 0.449 150 E N 0.003 120.093 120.200 -0.183 0.000 2.070 150 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 150 E C 2.178 178.666 176.600 -0.187 0.000 1.004 150 E CA 1.508 57.814 56.400 -0.156 0.000 0.805 150 E CB 0.104 29.751 29.700 -0.088 0.000 0.744 150 E HN 0.125 nan 8.360 nan 0.000 0.451 151 V N 0.917 120.698 119.914 -0.222 0.000 2.287 151 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 151 V C 2.563 178.526 176.094 -0.218 0.000 1.053 151 V CA 2.217 64.390 62.300 -0.211 0.000 1.027 151 V CB -0.588 31.042 31.823 -0.322 0.000 0.646 151 V HN 0.261 nan 8.190 nan 0.000 0.447 152 R N -0.323 120.011 120.500 -0.277 0.000 2.083 152 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 152 R C 2.524 178.590 176.300 -0.389 0.000 1.137 152 R CA 1.813 57.743 56.100 -0.284 0.000 0.951 152 R CB -0.184 29.950 30.300 -0.276 0.000 0.851 152 R HN 0.336 nan 8.270 nan 0.000 0.434 153 R N 0.532 120.733 120.500 -0.499 0.000 2.080 153 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 153 R C 2.198 178.222 176.300 -0.460 0.000 1.137 153 R CA 2.153 57.782 56.100 -0.785 0.000 0.943 153 R CB -0.231 29.636 30.300 -0.720 0.000 0.846 153 R HN 0.366 nan 8.270 nan 0.000 0.431 154 E N -0.103 119.941 120.200 -0.260 0.000 2.049 154 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 154 E C 1.769 178.266 176.600 -0.173 0.000 1.007 154 E CA 1.468 57.745 56.400 -0.204 0.000 0.809 154 E CB -0.200 29.492 29.700 -0.013 0.000 0.749 154 E HN 0.301 nan 8.360 nan 0.000 0.450 155 N N 0.422 119.060 118.700 -0.103 0.000 2.137 155 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 155 N C 1.510 176.983 175.510 -0.062 0.000 1.017 155 N CA 1.276 54.298 53.050 -0.046 0.000 0.859 155 N CB -0.058 38.393 38.487 -0.060 0.000 1.002 155 N HN 0.234 nan 8.380 nan 0.000 0.428 156 Q N -2.380 117.332 119.800 -0.147 0.000 2.317 156 Q HA 0.119 4.459 4.340 -0.000 0.000 0.220 156 Q C 0.976 177.041 176.000 0.108 0.000 0.873 156 Q CA -0.012 55.746 55.803 -0.075 0.000 0.936 156 Q CB 0.427 29.070 28.738 -0.158 0.000 1.105 156 Q HN 0.339 nan 8.270 nan 0.000 0.520 157 W N -1.254 119.972 121.300 -0.122 0.000 2.777 157 W HA 0.437 5.097 4.660 -0.000 0.000 0.260 157 W C 1.579 177.981 176.519 -0.195 0.000 1.194 157 W CA 0.605 57.867 57.345 -0.139 0.000 1.447 157 W CB -0.151 29.223 29.460 -0.143 0.000 1.009 157 W HN 0.114 nan 8.180 nan 0.000 0.613 158 A N -0.968 121.786 122.820 -0.109 0.000 2.016 158 A HA 0.301 4.621 4.320 -0.000 0.000 0.202 158 A C 0.132 177.559 177.584 -0.262 0.000 1.632 158 A CA 0.231 52.035 52.037 -0.389 0.000 0.891 158 A CB -0.668 17.737 19.000 -0.991 0.000 1.103 158 A HN -0.046 nan 8.150 nan 0.000 0.547 159 F N 0.970 120.952 119.950 0.053 0.000 2.334 159 F HA 0.624 5.151 4.527 0.000 0.000 0.367 159 F C 0.333 176.147 175.800 0.023 0.000 1.115 159 F CA -0.368 57.651 58.000 0.031 0.000 1.116 159 F CB 0.955 39.966 39.000 0.018 0.000 1.230 159 F HN 0.357 nan 8.300 nan 0.000 0.484 160 E N 0.000 120.318 120.200 0.197 0.000 2.725 160 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 160 E CA 0.000 56.471 56.400 0.118 0.000 0.976 160 E CB 0.000 29.760 29.700 0.101 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440