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 3ia8_1_A DATA FIRST_RESID 3 DATA SEQUENCE PPKXNPVVEP LSWXLGTWLS DPPGAGTYPT LQPFQYLEEV HISHVGQPXL DATA SEQUENCE NFSFNSFHPD TRKPXHRECG FIRLKPDTNK VAFVSAQNTG VVEVEEGEVN DATA SEQUENCE GQELCIASHS IARISFAKEP HVEQITRKFR LNSEGKLEQT VSXATTTQPX DATA SEQUENCE TQHLHVTYKK VT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.303 177.300 0.006 0.000 1.155 3 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 3 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 4 P HA 0.226 nan 4.420 nan 0.000 0.268 4 P C 0.164 177.556 177.300 0.153 0.000 1.205 4 P CA -0.051 63.081 63.100 0.053 0.000 0.771 4 P CB 0.774 32.497 31.700 0.039 0.000 0.858 8 P HA -0.057 nan 4.420 nan 0.000 0.219 8 P C 1.454 178.744 177.300 -0.015 0.000 1.146 8 P CA 0.668 63.756 63.100 -0.020 0.000 0.808 8 P CB 0.520 32.217 31.700 -0.005 0.000 0.779 9 V N -0.200 119.705 119.914 -0.015 0.000 2.490 9 V HA -0.165 3.955 4.120 0.000 0.000 0.250 9 V C 2.203 178.291 176.094 -0.010 0.000 1.061 9 V CA 2.060 64.357 62.300 -0.006 0.000 1.064 9 V CB -1.066 30.755 31.823 -0.002 0.000 0.670 9 V HN 0.107 nan 8.190 nan 0.000 0.461 10 V N -2.940 116.952 119.914 -0.036 0.000 3.647 10 V HA 0.182 4.303 4.120 0.000 0.000 0.279 10 V C 2.044 178.106 176.094 -0.054 0.000 1.314 10 V CA 0.663 62.932 62.300 -0.051 0.000 1.125 10 V CB 0.062 31.838 31.823 -0.079 0.000 0.907 10 V HN 0.459 nan 8.190 nan 0.000 0.434 11 E N 2.315 122.497 120.200 -0.031 0.000 2.114 11 E HA -0.194 4.156 4.350 0.000 0.000 0.199 11 E C -0.302 176.326 176.600 0.047 0.000 1.008 11 E CA 2.335 58.735 56.400 0.000 0.000 0.810 11 E CB -1.156 28.553 29.700 0.016 0.000 0.739 11 E HN 0.542 nan 8.360 nan 0.000 0.456 12 P HA -0.073 nan 4.420 nan 0.000 0.228 12 P C 0.779 178.183 177.300 0.173 0.000 1.151 12 P CA 0.977 64.158 63.100 0.136 0.000 0.770 12 P CB -0.059 31.709 31.700 0.113 0.000 0.786 13 L N -1.534 119.662 121.223 -0.044 0.000 3.014 13 L HA 0.153 4.494 4.340 0.000 0.000 0.263 13 L C 1.733 178.299 176.870 -0.507 0.000 1.207 13 L CA 0.158 54.747 54.840 -0.418 0.000 1.017 13 L CB -0.214 41.633 42.059 -0.353 0.000 1.360 13 L HN -0.012 nan 8.230 nan 0.000 0.560 14 S N -0.370 115.230 115.700 -0.166 0.000 2.442 14 S HA -0.105 4.366 4.470 0.000 0.000 0.236 14 S C 1.010 175.618 174.600 0.015 0.000 1.007 14 S CA -0.110 58.058 58.200 -0.053 0.000 0.965 14 S CB -0.364 62.864 63.200 0.046 0.000 0.773 14 S HN 0.492 nan 8.310 nan 0.000 0.504 18 G N 0.872 109.787 108.800 0.191 0.000 2.368 18 G HA2 0.288 4.248 3.960 0.000 0.000 0.302 18 G HA3 0.288 4.248 3.960 0.000 0.000 0.302 18 G C -1.480 173.316 174.900 -0.172 0.000 1.329 18 G CA -0.615 44.377 45.100 -0.180 0.000 0.935 18 G HN 0.354 nan 8.290 nan 0.000 0.590 19 T N 0.722 115.080 114.554 -0.325 0.000 2.771 19 T HA 0.627 4.977 4.350 0.000 0.000 0.281 19 T C -1.087 173.416 174.700 -0.327 0.000 0.982 19 T CA 0.172 62.179 62.100 -0.156 0.000 0.978 19 T CB 0.714 69.583 68.868 0.001 0.000 0.930 19 T HN 0.459 nan 8.240 nan 0.000 0.447 20 W N 2.563 123.786 121.300 -0.129 0.000 2.844 20 W HA 0.719 5.379 4.660 0.000 0.000 0.340 20 W C -0.926 175.571 176.519 -0.035 0.000 1.093 20 W CA -0.981 56.315 57.345 -0.082 0.000 1.212 20 W CB 1.312 30.652 29.460 -0.200 0.000 1.422 20 W HN 0.385 nan 8.180 nan 0.000 0.515 21 L N 2.861 124.280 121.223 0.327 0.000 2.385 21 L HA 0.597 4.937 4.340 0.000 0.000 0.273 21 L C 0.132 177.194 176.870 0.320 0.000 0.990 21 L CA -0.651 54.352 54.840 0.273 0.000 0.821 21 L CB 1.660 43.807 42.059 0.146 0.000 1.279 21 L HN 0.431 nan 8.230 nan 0.000 0.412 22 S N 2.290 118.170 115.700 0.300 0.000 2.596 22 S HA 0.331 4.801 4.470 0.000 0.000 0.298 22 S C -0.286 174.295 174.600 -0.032 0.000 1.255 22 S CA -0.176 58.029 58.200 0.009 0.000 1.083 22 S CB 0.086 63.203 63.200 -0.139 0.000 0.837 22 S HN 0.703 nan 8.310 nan 0.000 0.499 23 D N 3.279 123.634 120.400 -0.076 0.000 2.613 23 D HA 0.424 5.064 4.640 0.000 0.000 0.230 23 D C -2.671 173.574 176.300 -0.092 0.000 1.365 23 D CA -1.445 52.520 54.000 -0.057 0.000 0.976 23 D CB 1.866 42.670 40.800 0.006 0.000 1.415 23 D HN 0.336 nan 8.370 nan 0.000 0.589 24 P HA 0.340 nan 4.420 nan 0.000 0.277 24 P C -2.574 174.615 177.300 -0.186 0.000 1.276 24 P CA -1.198 61.832 63.100 -0.118 0.000 0.788 24 P CB -0.511 31.126 31.700 -0.105 0.000 1.114 25 P HA 0.029 nan 4.420 nan 0.000 0.267 25 P C 0.528 177.561 177.300 -0.445 0.000 1.201 25 P CA 0.590 63.532 63.100 -0.262 0.000 0.775 25 P CB -0.125 31.467 31.700 -0.180 0.000 0.854 26 G N 1.013 109.334 108.800 -0.798 0.000 2.614 26 G HA2 0.399 4.359 3.960 0.000 0.000 0.239 26 G HA3 0.399 4.359 3.960 0.000 0.000 0.239 26 G C -0.647 173.793 174.900 -0.766 0.000 1.240 26 G CA -0.080 44.354 45.100 -1.109 0.000 0.842 26 G HN 0.591 nan 8.290 nan 0.000 0.584 27 A N 0.563 123.125 122.820 -0.429 0.000 2.287 27 A HA 0.798 5.118 4.320 0.000 0.000 0.317 27 A C 0.388 177.792 177.584 -0.301 0.000 1.220 27 A CA 0.019 51.889 52.037 -0.279 0.000 0.835 27 A CB 1.327 20.219 19.000 -0.180 0.000 1.180 27 A HN 1.360 nan 8.150 nan 0.000 0.500 28 G N 0.970 109.320 108.800 -0.749 0.000 2.416 28 G HA2 0.646 4.606 3.960 0.000 0.000 0.329 28 G HA3 0.646 4.606 3.960 0.000 0.000 0.329 28 G C -0.568 173.765 174.900 -0.945 0.000 1.173 28 G CA -0.352 43.928 45.100 -1.366 0.000 0.929 28 G HN 0.758 nan 8.290 nan 0.000 0.475 29 T N -0.203 114.152 114.554 -0.331 0.000 2.821 29 T HA 0.632 4.983 4.350 0.000 0.000 0.306 29 T C -1.991 172.952 174.700 0.406 0.000 1.313 29 T CA -0.382 61.741 62.100 0.038 0.000 1.012 29 T CB 1.920 70.788 68.868 0.000 0.000 1.298 29 T HN 0.558 nan 8.240 nan 0.000 0.502 30 Y N 0.159 120.543 120.300 0.141 0.000 2.638 30 Y HA 0.349 4.899 4.550 0.000 0.000 0.334 30 Y C -2.490 173.449 175.900 0.065 0.000 1.182 30 Y CA -1.643 56.526 58.100 0.116 0.000 1.102 30 Y CB 1.420 39.957 38.460 0.129 0.000 1.343 30 Y HN 0.381 nan 8.280 nan 0.000 0.463 31 P HA -0.105 nan 4.420 nan 0.000 0.221 31 P C 0.950 178.231 177.300 -0.031 0.000 1.145 31 P CA 2.472 65.478 63.100 -0.156 0.000 0.795 31 P CB 0.161 31.701 31.700 -0.268 0.000 0.775 32 T N -4.962 109.625 114.554 0.055 0.000 3.086 32 T HA 0.233 4.583 4.350 0.000 0.000 0.250 32 T C 0.468 175.250 174.700 0.137 0.000 1.074 32 T CA 0.049 62.211 62.100 0.104 0.000 0.988 32 T CB -0.302 68.656 68.868 0.149 0.000 0.988 32 T HN -0.061 nan 8.240 nan 0.000 0.530 33 L N 1.407 122.741 121.223 0.184 0.000 2.354 33 L HA 0.513 4.853 4.340 0.000 0.000 0.269 33 L C -0.217 176.763 176.870 0.184 0.000 1.005 33 L CA -1.360 53.604 54.840 0.207 0.000 0.819 33 L CB 1.995 44.251 42.059 0.328 0.000 1.311 33 L HN -0.016 nan 8.230 nan 0.000 0.423 34 Q N 1.782 121.684 119.800 0.170 0.000 2.392 34 Q HA 0.249 4.589 4.340 0.000 0.000 0.262 34 Q C -2.213 173.918 176.000 0.219 0.000 1.003 34 Q CA -1.566 54.329 55.803 0.153 0.000 0.888 34 Q CB 0.402 29.217 28.738 0.128 0.000 1.260 34 Q HN 0.264 nan 8.270 nan 0.000 0.435 35 P HA 0.079 nan 4.420 nan 0.000 0.269 35 P C -0.859 176.545 177.300 0.174 0.000 1.209 35 P CA 0.191 63.340 63.100 0.081 0.000 0.776 35 P CB 0.268 31.975 31.700 0.012 0.000 0.876 36 F N -1.357 118.621 119.950 0.047 0.000 2.664 36 F HA 0.665 5.192 4.527 0.000 0.000 0.317 36 F C -0.756 175.073 175.800 0.049 0.000 1.108 36 F CA -1.201 56.824 58.000 0.043 0.000 0.957 36 F CB 1.297 40.328 39.000 0.052 0.000 1.365 36 F HN 0.174 nan 8.300 nan 0.000 0.475 37 Q N 0.581 120.519 119.800 0.230 0.000 2.359 37 Q HA 0.626 4.966 4.340 0.000 0.000 0.275 37 Q C -1.910 174.269 176.000 0.300 0.000 1.082 37 Q CA -1.154 54.708 55.803 0.098 0.000 0.849 37 Q CB 3.218 31.938 28.738 -0.030 0.000 1.377 37 Q HN 0.771 nan 8.270 nan 0.000 0.452 38 Y N -1.951 118.383 120.300 0.056 0.000 2.581 38 Y HA 0.616 5.166 4.550 0.000 0.000 0.337 38 Y C -1.855 174.093 175.900 0.080 0.000 1.108 38 Y CA -1.286 56.868 58.100 0.091 0.000 1.033 38 Y CB 0.799 39.359 38.460 0.167 0.000 1.318 38 Y HN 0.435 nan 8.280 nan 0.000 0.459 39 L N 2.395 123.772 121.223 0.256 0.000 2.360 39 L HA 0.633 4.973 4.340 0.000 0.000 0.271 39 L C -0.350 176.783 176.870 0.439 0.000 1.057 39 L CA -0.644 54.331 54.840 0.225 0.000 0.803 39 L CB 1.832 44.037 42.059 0.244 0.000 1.207 39 L HN 0.850 nan 8.230 nan 0.000 0.445 40 E N 1.397 121.819 120.200 0.371 0.000 2.321 40 E HA 0.312 4.662 4.350 0.000 0.000 0.278 40 E C -1.575 175.276 176.600 0.418 0.000 0.902 40 E CA -0.612 56.075 56.400 0.477 0.000 0.758 40 E CB 1.902 31.917 29.700 0.524 0.000 1.213 40 E HN 0.546 nan 8.360 nan 0.000 0.426 41 E N 2.201 122.652 120.200 0.419 0.000 2.151 41 E HA 0.407 4.757 4.350 0.000 0.000 0.275 41 E C -1.136 175.484 176.600 0.033 0.000 0.936 41 E CA -0.784 55.738 56.400 0.204 0.000 0.777 41 E CB 2.336 32.206 29.700 0.283 0.000 1.108 41 E HN 0.110 nan 8.360 nan 0.000 0.401 42 V N 4.404 124.223 119.914 -0.158 0.000 2.448 42 V HA 0.217 4.337 4.120 0.000 0.000 0.295 42 V C -0.620 175.407 176.094 -0.112 0.000 1.025 42 V CA -0.783 61.478 62.300 -0.065 0.000 0.859 42 V CB 1.236 32.824 31.823 -0.392 0.000 0.988 42 V HN 0.696 nan 8.190 nan 0.000 0.431 43 H N 5.907 125.181 119.070 0.340 0.000 2.685 43 H HA 0.538 5.094 4.556 0.000 0.000 0.307 43 H C -0.822 174.651 175.328 0.242 0.000 1.017 43 H CA -0.337 55.855 56.048 0.239 0.000 1.237 43 H CB 1.835 31.683 29.762 0.144 0.000 1.409 43 H HN 0.450 nan 8.280 nan 0.000 0.488 44 I N 3.074 123.844 120.570 0.333 0.000 2.389 44 I HA 0.222 4.393 4.170 0.000 0.000 0.288 44 I C 0.103 176.333 176.117 0.189 0.000 0.999 44 I CA -0.329 61.124 61.300 0.255 0.000 1.129 44 I CB 1.560 39.698 38.000 0.231 0.000 1.288 44 I HN 0.538 nan 8.210 nan 0.000 0.444 45 S N 4.116 119.902 115.700 0.144 0.000 2.705 45 S HA 0.808 5.278 4.470 0.000 0.000 0.280 45 S C -1.041 173.651 174.600 0.154 0.000 1.174 45 S CA -0.791 57.476 58.200 0.112 0.000 0.823 45 S CB 2.328 65.555 63.200 0.045 0.000 1.162 45 S HN 0.812 nan 8.310 nan 0.000 0.487 46 H N -2.516 116.575 119.070 0.034 0.000 3.017 46 H HA 0.706 5.262 4.556 0.000 0.000 0.346 46 H C -0.553 174.790 175.328 0.025 0.000 1.286 46 H CA -0.741 55.327 56.048 0.034 0.000 1.120 46 H CB 1.386 31.165 29.762 0.027 0.000 1.860 46 H HN 0.988 nan 8.280 nan 0.000 0.542 47 V N -1.314 118.615 119.914 0.025 0.000 2.991 47 V HA 0.642 4.762 4.120 0.000 0.000 0.355 47 V C 1.119 177.266 176.094 0.088 0.000 1.384 47 V CA 0.257 62.531 62.300 -0.043 0.000 1.171 47 V CB -0.067 31.743 31.823 -0.021 0.000 1.190 47 V HN 1.648 nan 8.190 nan 0.000 0.540 48 G N 0.105 109.101 108.800 0.327 0.000 2.213 48 G HA2 -0.233 3.727 3.960 0.000 0.000 0.236 48 G HA3 -0.233 3.727 3.960 0.000 0.000 0.236 48 G C 0.192 175.161 174.900 0.115 0.000 0.991 48 G CA 0.375 45.607 45.100 0.220 0.000 0.629 48 G HN 0.673 nan 8.290 nan 0.000 0.517 49 Q N 1.134 120.995 119.800 0.101 0.000 2.318 49 Q HA 0.491 4.831 4.340 0.000 0.000 0.222 49 Q C -1.890 174.130 176.000 0.033 0.000 1.003 49 Q CA -1.335 54.494 55.803 0.044 0.000 0.936 49 Q CB 0.944 29.694 28.738 0.018 0.000 1.204 49 Q HN 0.346 nan 8.270 nan 0.000 0.524 53 N N 1.721 120.481 118.700 0.100 0.000 2.362 53 N HA 0.762 5.502 4.740 0.000 0.000 0.298 53 N C -1.236 174.211 175.510 -0.105 0.000 1.048 53 N CA -0.274 52.716 53.050 -0.100 0.000 0.858 53 N CB 2.089 40.549 38.487 -0.046 0.000 1.218 53 N HN 0.452 nan 8.380 nan 0.000 0.488 54 F N -1.431 118.270 119.950 -0.414 0.000 2.599 54 F HA 0.774 5.301 4.527 0.000 0.000 0.311 54 F C -0.651 174.881 175.800 -0.447 0.000 1.076 54 F CA -0.870 56.906 58.000 -0.373 0.000 0.937 54 F CB 1.534 40.240 39.000 -0.490 0.000 1.282 54 F HN 0.130 nan 8.300 nan 0.000 0.460 55 S N 2.539 118.231 115.700 -0.013 0.000 2.614 55 S HA 0.694 5.164 4.470 0.000 0.000 0.288 55 S C -1.763 173.062 174.600 0.376 0.000 1.137 55 S CA -0.432 57.780 58.200 0.019 0.000 0.992 55 S CB 0.905 64.150 63.200 0.075 0.000 1.026 55 S HN 0.453 nan 8.310 nan 0.000 0.486 56 F N 2.663 122.798 119.950 0.309 0.000 2.427 56 F HA 0.522 5.049 4.527 0.000 0.000 0.348 56 F C 0.206 176.123 175.800 0.195 0.000 1.125 56 F CA -1.610 56.548 58.000 0.263 0.000 0.989 56 F CB 1.009 40.186 39.000 0.295 0.000 1.165 56 F HN 0.335 nan 8.300 nan 0.000 0.442 57 N N 1.654 120.573 118.700 0.366 0.000 2.399 57 N HA 0.356 5.096 4.740 0.000 0.000 0.280 57 N C -0.693 174.803 175.510 -0.024 0.000 1.008 57 N CA -0.411 52.704 53.050 0.109 0.000 0.894 57 N CB 2.248 40.816 38.487 0.135 0.000 1.273 57 N HN 0.531 nan 8.380 nan 0.000 0.486 58 S N 0.985 116.567 115.700 -0.196 0.000 2.638 58 S HA 0.838 5.309 4.470 0.000 0.000 0.298 58 S C -0.698 173.585 174.600 -0.530 0.000 1.111 58 S CA -0.500 57.652 58.200 -0.081 0.000 1.027 58 S CB 0.980 64.236 63.200 0.095 0.000 1.064 58 S HN 0.314 nan 8.310 nan 0.000 0.525 59 F N -0.312 119.783 119.950 0.242 0.000 2.613 59 F HA 0.376 4.903 4.527 0.000 0.000 0.310 59 F C 0.323 176.256 175.800 0.221 0.000 1.085 59 F CA -0.997 57.125 58.000 0.203 0.000 0.945 59 F CB 1.259 40.364 39.000 0.175 0.000 1.298 59 F HN 0.725 nan 8.300 nan 0.000 0.455 60 H N 3.653 122.904 119.070 0.301 0.000 2.964 60 H HA 0.103 4.659 4.556 0.000 0.000 0.328 60 H C -1.910 173.545 175.328 0.213 0.000 1.030 60 H CA -1.093 55.083 56.048 0.214 0.000 1.445 60 H CB 1.728 31.577 29.762 0.145 0.000 1.449 60 H HN 0.244 nan 8.280 nan 0.000 0.581 61 P HA -0.089 nan 4.420 nan 0.000 0.221 61 P C 0.594 177.969 177.300 0.125 0.000 1.150 61 P CA 1.007 64.130 63.100 0.039 0.000 0.800 61 P CB 0.573 32.244 31.700 -0.048 0.000 0.787 62 D N -1.336 119.230 120.400 0.276 0.000 2.290 62 D HA -0.049 4.591 4.640 0.000 0.000 0.224 62 D C 1.928 178.389 176.300 0.269 0.000 0.967 62 D CA 1.907 56.084 54.000 0.295 0.000 0.893 62 D CB -0.906 40.087 40.800 0.321 0.000 1.037 62 D HN 0.228 nan 8.370 nan 0.000 0.477 63 T N -1.437 113.323 114.554 0.342 0.000 3.067 63 T HA 0.030 4.380 4.350 0.000 0.000 0.261 63 T C 1.071 175.858 174.700 0.145 0.000 1.110 63 T CA 0.083 62.248 62.100 0.109 0.000 1.113 63 T CB 0.211 69.026 68.868 -0.090 0.000 0.917 63 T HN 0.051 nan 8.240 nan 0.000 0.499 64 R N 0.240 120.885 120.500 0.242 0.000 3.951 64 R HA -0.132 4.208 4.340 0.000 0.000 0.352 64 R C 0.092 176.579 176.300 0.311 0.000 1.178 64 R CA 0.917 57.156 56.100 0.231 0.000 0.949 64 R CB -2.130 28.214 30.300 0.075 0.000 1.452 64 R HN 0.604 nan 8.270 nan 0.000 0.540 65 K N 2.142 122.705 120.400 0.272 0.000 2.401 65 K HA 0.156 4.477 4.320 0.000 0.000 0.278 65 K C -1.934 174.847 176.600 0.302 0.000 1.018 65 K CA -1.127 55.299 56.287 0.231 0.000 0.981 65 K CB 0.673 33.238 32.500 0.108 0.000 0.933 65 K HN -0.237 nan 8.250 nan 0.000 0.477 69 R N 2.425 122.629 120.500 -0.493 0.000 2.651 69 R HA 0.364 4.704 4.340 0.000 0.000 0.278 69 R C -1.014 175.072 176.300 -0.356 0.000 1.010 69 R CA -0.813 55.119 56.100 -0.280 0.000 0.896 69 R CB 2.866 33.059 30.300 -0.179 0.000 1.211 69 R HN 0.738 nan 8.270 nan 0.000 0.456 70 E N 0.820 120.961 120.200 -0.099 0.000 2.433 70 E HA 0.707 5.057 4.350 0.000 0.000 0.278 70 E C -1.174 175.341 176.600 -0.141 0.000 0.976 70 E CA -1.069 55.290 56.400 -0.068 0.000 0.793 70 E CB 1.956 31.748 29.700 0.154 0.000 1.311 70 E HN 0.724 nan 8.360 nan 0.000 0.460 71 C N -0.599 118.496 119.300 -0.342 0.000 3.239 71 C HA 1.021 5.481 4.460 0.000 0.000 0.329 71 C C 0.371 174.625 174.990 -1.226 0.000 1.252 71 C CA 0.290 58.827 59.018 -0.801 0.000 1.323 71 C CB 0.680 28.086 27.740 -0.556 0.000 1.663 71 C HN 1.267 nan 8.230 nan 0.000 0.487 72 G N 0.284 107.799 108.800 -2.142 0.000 2.392 72 G HA2 0.655 4.616 3.960 0.000 0.000 0.260 72 G HA3 0.655 4.616 3.960 0.000 0.000 0.260 72 G C -2.049 171.598 174.900 -2.087 0.000 1.226 72 G CA -0.472 43.533 45.100 -1.826 0.000 0.913 72 G HN 0.858 nan 8.290 nan 0.000 0.483 73 F N -0.260 119.344 119.950 -0.577 0.000 2.601 73 F HA 0.746 5.273 4.527 0.000 0.000 0.309 73 F C -0.138 175.641 175.800 -0.035 0.000 1.089 73 F CA -0.753 57.117 58.000 -0.216 0.000 0.940 73 F CB 2.436 41.331 39.000 -0.175 0.000 1.273 73 F HN 0.297 nan 8.300 nan 0.000 0.450 74 I N 3.127 123.823 120.570 0.210 0.000 2.439 74 I HA 0.482 4.652 4.170 0.000 0.000 0.283 74 I C -0.572 175.623 176.117 0.130 0.000 1.023 74 I CA -0.611 60.792 61.300 0.172 0.000 1.100 74 I CB 1.584 39.663 38.000 0.133 0.000 1.238 74 I HN 0.537 nan 8.210 nan 0.000 0.445 75 R N 5.447 126.019 120.500 0.121 0.000 2.758 75 R HA 0.875 5.215 4.340 0.000 0.000 0.265 75 R C -1.300 175.044 176.300 0.073 0.000 1.016 75 R CA -1.076 55.072 56.100 0.080 0.000 1.040 75 R CB 2.164 32.503 30.300 0.065 0.000 1.152 75 R HN 0.338 nan 8.270 nan 0.000 0.503 76 L N 0.645 121.899 121.223 0.051 0.000 2.393 76 L HA 0.419 4.759 4.340 0.000 0.000 0.260 76 L C -0.472 176.423 176.870 0.041 0.000 1.002 76 L CA -0.721 54.149 54.840 0.051 0.000 0.818 76 L CB 1.749 43.833 42.059 0.042 0.000 1.369 76 L HN 0.375 nan 8.230 nan 0.000 0.412 77 K N 2.352 122.778 120.400 0.044 0.000 2.339 77 K HA 0.324 4.644 4.320 0.000 0.000 0.286 77 K C -2.354 174.264 176.600 0.029 0.000 1.050 77 K CA -1.427 54.881 56.287 0.035 0.000 0.956 77 K CB 0.755 33.278 32.500 0.038 0.000 0.990 77 K HN 0.214 nan 8.250 nan 0.000 0.475 78 P HA -0.070 nan 4.420 nan 0.000 0.262 78 P C -0.888 176.424 177.300 0.021 0.000 1.182 78 P CA 0.569 63.680 63.100 0.018 0.000 0.761 78 P CB 0.423 32.130 31.700 0.013 0.000 0.795 79 D N -0.789 119.624 120.400 0.022 0.000 3.059 79 D HA -0.138 4.502 4.640 0.000 0.000 0.220 79 D C 0.344 176.661 176.300 0.028 0.000 1.169 79 D CA 1.929 55.944 54.000 0.023 0.000 0.902 79 D CB -1.469 39.343 40.800 0.019 0.000 1.116 79 D HN 0.562 nan 8.370 nan 0.000 0.417 80 T N -2.439 112.134 114.554 0.033 0.000 2.910 80 T HA 0.528 4.878 4.350 0.000 0.000 0.287 80 T C 0.821 175.550 174.700 0.049 0.000 1.050 80 T CA -0.434 61.689 62.100 0.038 0.000 1.011 80 T CB 1.731 70.622 68.868 0.038 0.000 1.195 80 T HN -0.058 nan 8.240 nan 0.000 0.540 81 N N -0.377 118.356 118.700 0.055 0.000 2.251 81 N HA 0.100 4.840 4.740 0.000 0.000 0.217 81 N C -0.509 175.046 175.510 0.074 0.000 1.124 81 N CA -0.524 52.568 53.050 0.070 0.000 0.843 81 N CB 0.063 38.593 38.487 0.072 0.000 1.024 81 N HN 0.353 nan 8.380 nan 0.000 0.501 82 K N 0.906 121.345 120.400 0.065 0.000 2.258 82 K HA 0.351 4.671 4.320 0.000 0.000 0.284 82 K C -0.537 176.111 176.600 0.080 0.000 1.051 82 K CA -0.547 55.783 56.287 0.071 0.000 0.923 82 K CB 2.189 34.726 32.500 0.062 0.000 1.046 82 K HN -0.086 nan 8.250 nan 0.000 0.474 83 V N 1.283 121.254 119.914 0.095 0.000 2.769 83 V HA 0.703 4.823 4.120 0.000 0.000 0.312 83 V C -0.477 175.698 176.094 0.136 0.000 1.061 83 V CA -1.089 61.276 62.300 0.108 0.000 0.931 83 V CB 1.935 33.825 31.823 0.111 0.000 1.010 83 V HN 0.846 nan 8.190 nan 0.000 0.433 84 A N 3.571 126.484 122.820 0.154 0.000 2.393 84 A HA 0.887 5.207 4.320 0.000 0.000 0.306 84 A C -1.499 176.241 177.584 0.259 0.000 1.050 84 A CA -0.419 51.733 52.037 0.192 0.000 0.724 84 A CB 1.404 20.501 19.000 0.161 0.000 1.248 84 A HN 0.876 nan 8.150 nan 0.000 0.424 85 F N 3.151 123.160 119.950 0.098 0.000 2.518 85 F HA 0.639 5.166 4.527 0.000 0.000 0.323 85 F C -0.516 175.372 175.800 0.145 0.000 1.129 85 F CA -0.719 57.363 58.000 0.137 0.000 0.920 85 F CB 2.084 41.151 39.000 0.110 0.000 1.160 85 F HN 0.654 nan 8.300 nan 0.000 0.440 86 V N 2.609 122.468 119.914 -0.092 0.000 2.680 86 V HA 0.875 4.995 4.120 0.000 0.000 0.309 86 V C -0.867 175.079 176.094 -0.246 0.000 1.052 86 V CA -0.531 61.735 62.300 -0.057 0.000 0.908 86 V CB 1.120 32.962 31.823 0.032 0.000 1.001 86 V HN 0.887 nan 8.190 nan 0.000 0.431 87 S N 2.744 118.395 115.700 -0.083 0.000 2.548 87 S HA 0.870 5.340 4.470 0.000 0.000 0.276 87 S C -0.458 174.121 174.600 -0.035 0.000 1.129 87 S CA 0.096 58.256 58.200 -0.066 0.000 0.931 87 S CB 1.633 64.969 63.200 0.227 0.000 1.068 87 S HN 1.967 nan 8.310 nan 0.000 0.480 88 A N 3.826 126.579 122.820 -0.113 0.000 2.317 88 A HA 0.771 5.091 4.320 0.000 0.000 0.327 88 A C -0.587 176.950 177.584 -0.078 0.000 1.178 88 A CA -0.619 51.369 52.037 -0.082 0.000 0.817 88 A CB 0.923 19.855 19.000 -0.114 0.000 1.189 88 A HN 0.822 nan 8.150 nan 0.000 0.489 89 Q N 0.948 120.715 119.800 -0.054 0.000 2.387 89 Q HA 0.234 4.574 4.340 0.000 0.000 0.273 89 Q C 0.141 176.064 176.000 -0.129 0.000 1.089 89 Q CA -1.068 54.677 55.803 -0.095 0.000 0.824 89 Q CB 1.673 30.425 28.738 0.024 0.000 1.367 89 Q HN 0.857 nan 8.270 nan 0.000 0.443 90 N N -0.093 118.485 118.700 -0.204 0.000 2.550 90 N HA -0.122 4.618 4.740 0.000 0.000 0.186 90 N C 1.054 176.511 175.510 -0.088 0.000 1.110 90 N CA 1.264 54.230 53.050 -0.140 0.000 0.912 90 N CB -0.260 38.136 38.487 -0.151 0.000 0.968 90 N HN 0.663 nan 8.380 nan 0.000 0.448 91 T N -4.141 110.374 114.554 -0.066 0.000 3.113 91 T HA 0.229 4.579 4.350 0.000 0.000 0.263 91 T C 1.342 176.003 174.700 -0.065 0.000 1.143 91 T CA 0.486 62.571 62.100 -0.025 0.000 1.090 91 T CB -0.645 68.243 68.868 0.032 0.000 0.922 91 T HN 0.426 nan 8.240 nan 0.000 0.521 92 G N 0.250 108.997 108.800 -0.089 0.000 2.203 92 G HA2 -0.111 3.849 3.960 0.000 0.000 0.231 92 G HA3 -0.111 3.849 3.960 0.000 0.000 0.231 92 G C -0.210 174.621 174.900 -0.114 0.000 1.058 92 G CA -0.206 44.813 45.100 -0.135 0.000 0.781 92 G HN 0.706 nan 8.290 nan 0.000 0.496 93 V N 0.150 120.026 119.914 -0.063 0.000 2.604 93 V HA 0.819 4.939 4.120 0.000 0.000 0.305 93 V C 0.571 176.657 176.094 -0.014 0.000 1.043 93 V CA -0.348 61.930 62.300 -0.037 0.000 0.888 93 V CB 2.013 33.838 31.823 0.003 0.000 0.995 93 V HN 1.189 nan 8.190 nan 0.000 0.429 94 V N 2.044 121.952 119.914 -0.011 0.000 2.864 94 V HA 1.005 5.125 4.120 0.000 0.000 0.314 94 V C -0.785 175.330 176.094 0.035 0.000 1.073 94 V CA -0.599 61.706 62.300 0.009 0.000 0.956 94 V CB 1.896 33.714 31.823 -0.009 0.000 1.023 94 V HN 1.083 nan 8.190 nan 0.000 0.435 95 E N 1.768 122.007 120.200 0.064 0.000 2.392 95 E HA 0.775 5.125 4.350 0.000 0.000 0.279 95 E C -1.953 174.694 176.600 0.080 0.000 0.964 95 E CA -1.086 55.359 56.400 0.075 0.000 0.777 95 E CB 2.536 32.309 29.700 0.122 0.000 1.249 95 E HN 0.549 nan 8.360 nan 0.000 0.449 96 V N 1.440 121.348 119.914 -0.009 0.000 2.444 96 V HA 0.407 4.527 4.120 0.000 0.000 0.294 96 V C -0.639 175.311 176.094 -0.239 0.000 1.022 96 V CA -0.663 61.586 62.300 -0.085 0.000 0.850 96 V CB 1.342 33.068 31.823 -0.161 0.000 0.992 96 V HN 0.681 nan 8.190 nan 0.000 0.426 97 E N 3.567 123.771 120.200 0.008 0.000 2.238 97 E HA 0.680 5.030 4.350 0.000 0.000 0.267 97 E C -1.123 175.522 176.600 0.076 0.000 0.887 97 E CA -0.735 55.665 56.400 0.000 0.000 0.769 97 E CB 2.971 32.699 29.700 0.045 0.000 1.187 97 E HN 0.712 nan 8.360 nan 0.000 0.416 98 E N 0.418 120.670 120.200 0.088 0.000 2.392 98 E HA 0.736 5.086 4.350 0.000 0.000 0.269 98 E C -0.262 176.405 176.600 0.112 0.000 0.924 98 E CA -0.975 55.512 56.400 0.145 0.000 0.784 98 E CB 2.445 32.274 29.700 0.216 0.000 1.292 98 E HN 0.626 nan 8.360 nan 0.000 0.447 99 G N 0.735 109.600 108.800 0.108 0.000 2.498 99 G HA2 0.291 4.251 3.960 0.000 0.000 0.181 99 G HA3 0.291 4.251 3.960 0.000 0.000 0.181 99 G C -1.640 173.314 174.900 0.091 0.000 1.169 99 G CA -0.488 44.665 45.100 0.089 0.000 0.992 99 G HN 0.596 nan 8.290 nan 0.000 0.490 100 E N -1.842 118.412 120.200 0.091 0.000 2.412 100 E HA 0.604 4.954 4.350 0.000 0.000 0.279 100 E C -1.808 174.862 176.600 0.117 0.000 0.984 100 E CA -1.003 55.454 56.400 0.095 0.000 0.788 100 E CB 2.532 32.278 29.700 0.075 0.000 1.277 100 E HN 0.963 nan 8.360 nan 0.000 0.455 101 V N 1.832 121.825 119.914 0.133 0.000 2.435 101 V HA 0.504 4.624 4.120 0.000 0.000 0.290 101 V C -1.390 174.782 176.094 0.129 0.000 1.030 101 V CA -0.434 61.974 62.300 0.180 0.000 0.881 101 V CB 1.277 33.255 31.823 0.259 0.000 0.983 101 V HN 0.715 nan 8.190 nan 0.000 0.445 102 N N 5.126 123.885 118.700 0.098 0.000 2.461 102 N HA 0.537 5.277 4.740 0.000 0.000 0.284 102 N C 0.309 175.817 175.510 -0.003 0.000 1.049 102 N CA 0.411 53.489 53.050 0.047 0.000 0.889 102 N CB 1.913 40.416 38.487 0.028 0.000 1.365 102 N HN 1.173 nan 8.380 nan 0.000 0.499 103 G N 2.430 111.224 108.800 -0.010 0.000 2.591 103 G HA2 -0.330 3.630 3.960 0.000 0.000 0.298 103 G HA3 -0.330 3.630 3.960 0.000 0.000 0.298 103 G C -0.105 174.666 174.900 -0.216 0.000 1.195 103 G CA -0.018 45.031 45.100 -0.085 0.000 0.989 103 G HN 0.609 nan 8.290 nan 0.000 0.551 104 Q N 1.120 120.639 119.800 -0.468 0.000 2.341 104 Q HA 0.413 4.753 4.340 0.000 0.000 0.325 104 Q C 0.053 175.399 176.000 -1.090 0.000 0.920 104 Q CA 0.122 55.203 55.803 -1.204 0.000 1.065 104 Q CB 0.702 28.754 28.738 -1.143 0.000 1.218 104 Q HN 0.554 nan 8.270 nan 0.000 0.434 105 E N 1.379 121.337 120.200 -0.403 0.000 2.241 105 E HA 0.351 4.701 4.350 0.000 0.000 0.263 105 E C -1.839 174.867 176.600 0.177 0.000 0.882 105 E CA -0.808 55.527 56.400 -0.109 0.000 0.769 105 E CB 1.382 31.033 29.700 -0.081 0.000 1.185 105 E HN 0.094 nan 8.360 nan 0.000 0.415 106 L N 5.166 126.613 121.223 0.373 0.000 2.296 106 L HA 0.548 4.889 4.340 0.000 0.000 0.286 106 L C -1.664 175.347 176.870 0.234 0.000 1.023 106 L CA -0.398 54.649 54.840 0.345 0.000 0.812 106 L CB 1.185 43.492 42.059 0.413 0.000 1.223 106 L HN 0.660 nan 8.230 nan 0.000 0.421 107 C N 6.895 126.282 119.300 0.145 0.000 2.346 107 C HA 0.728 5.188 4.460 0.000 0.000 0.326 107 C C -0.074 174.954 174.990 0.064 0.000 1.224 107 C CA -0.972 58.094 59.018 0.079 0.000 1.408 107 C CB -0.032 27.737 27.740 0.049 0.000 2.089 107 C HN 0.806 nan 8.230 nan 0.000 0.456 108 I N 0.550 121.136 120.570 0.027 0.000 2.934 108 I HA 1.014 5.184 4.170 0.000 0.000 0.306 108 I C -0.474 175.630 176.117 -0.021 0.000 1.110 108 I CA -0.701 60.605 61.300 0.010 0.000 1.019 108 I CB 2.132 40.120 38.000 -0.020 0.000 1.227 108 I HN 0.592 nan 8.210 nan 0.000 0.434 109 A N 2.410 125.232 122.820 0.003 0.000 2.486 109 A HA 0.690 5.010 4.320 0.000 0.000 0.300 109 A C -0.314 177.274 177.584 0.008 0.000 1.048 109 A CA -0.507 51.533 52.037 0.005 0.000 0.696 109 A CB 1.602 20.619 19.000 0.029 0.000 1.278 109 A HN 0.960 nan 8.150 nan 0.000 0.405 110 S N 0.829 116.527 115.700 -0.003 0.000 2.562 110 S HA 0.305 4.775 4.470 0.000 0.000 0.281 110 S C 0.521 175.132 174.600 0.019 0.000 1.333 110 S CA 0.834 59.016 58.200 -0.030 0.000 1.052 110 S CB 0.213 63.414 63.200 0.001 0.000 0.884 110 S HN 1.319 nan 8.310 nan 0.000 0.506 111 H N -0.291 118.819 119.070 0.067 0.000 3.046 111 H HA 0.482 5.038 4.556 0.000 0.000 0.262 111 H C -0.290 175.068 175.328 0.049 0.000 1.044 111 H CA -0.305 55.774 56.048 0.053 0.000 1.209 111 H CB 0.102 29.894 29.762 0.050 0.000 1.507 111 H HN 0.455 nan 8.280 nan 0.000 0.507 112 S N 0.660 116.406 115.700 0.077 0.000 2.575 112 S HA 0.610 5.080 4.470 0.000 0.000 0.278 112 S C -1.077 173.545 174.600 0.037 0.000 1.139 112 S CA -0.709 57.565 58.200 0.123 0.000 0.954 112 S CB 1.561 64.882 63.200 0.202 0.000 1.054 112 S HN 0.286 nan 8.310 nan 0.000 0.483 113 I N 2.066 122.660 120.570 0.041 0.000 2.619 113 I HA 0.766 4.936 4.170 0.000 0.000 0.292 113 I C -0.369 175.750 176.117 0.004 0.000 1.100 113 I CA -0.664 60.649 61.300 0.022 0.000 1.043 113 I CB 2.043 40.057 38.000 0.023 0.000 1.239 113 I HN 0.737 nan 8.210 nan 0.000 0.420 114 A N 6.005 128.817 122.820 -0.013 0.000 2.527 114 A HA 1.011 5.331 4.320 0.000 0.000 0.293 114 A C -1.014 176.527 177.584 -0.072 0.000 1.117 114 A CA -0.682 51.331 52.037 -0.040 0.000 0.723 114 A CB 2.263 21.246 19.000 -0.027 0.000 1.313 114 A HN 0.845 nan 8.150 nan 0.000 0.411 115 R N 0.108 120.541 120.500 -0.113 0.000 2.734 115 R HA 0.697 5.037 4.340 0.000 0.000 0.271 115 R C -0.713 175.479 176.300 -0.180 0.000 1.021 115 R CA -0.740 55.266 56.100 -0.156 0.000 0.893 115 R CB 0.777 30.944 30.300 -0.222 0.000 1.244 115 R HN 1.038 nan 8.270 nan 0.000 0.464 116 I N -0.100 120.328 120.570 -0.236 0.000 2.779 116 I HA 0.143 4.313 4.170 0.000 0.000 0.285 116 I C 1.280 177.219 176.117 -0.297 0.000 1.134 116 I CA -0.208 60.902 61.300 -0.317 0.000 1.398 116 I CB 1.611 39.280 38.000 -0.550 0.000 1.404 116 I HN 0.935 nan 8.210 nan 0.000 0.587 117 S N 3.884 119.466 115.700 -0.197 0.000 2.447 117 S HA -0.146 4.324 4.470 0.000 0.000 0.233 117 S C 1.088 175.734 174.600 0.077 0.000 1.006 117 S CA 0.679 58.867 58.200 -0.020 0.000 0.957 117 S CB -0.736 62.522 63.200 0.097 0.000 0.773 117 S HN 0.824 nan 8.310 nan 0.000 0.507 118 F N 1.012 120.969 119.950 0.012 0.000 2.750 118 F HA 0.807 5.334 4.527 0.000 0.000 0.297 118 F C 0.524 176.353 175.800 0.049 0.000 1.138 118 F CA -1.774 56.246 58.000 0.033 0.000 1.346 118 F CB -0.808 38.205 39.000 0.021 0.000 0.965 118 F HN 0.202 nan 8.300 nan 0.000 0.514 119 A N 1.471 124.239 122.820 -0.087 0.000 2.498 119 A HA 0.133 4.453 4.320 0.000 0.000 0.239 119 A C 0.581 178.264 177.584 0.164 0.000 1.068 119 A CA -0.470 51.556 52.037 -0.018 0.000 0.766 119 A CB 0.137 19.089 19.000 -0.080 0.000 1.003 119 A HN 0.515 nan 8.150 nan 0.000 0.497 120 K N 1.930 122.401 120.400 0.118 0.000 2.412 120 K HA 0.083 4.403 4.320 0.000 0.000 0.281 120 K C -0.015 176.629 176.600 0.073 0.000 1.027 120 K CA 0.301 56.644 56.287 0.094 0.000 0.989 120 K CB 0.255 32.789 32.500 0.056 0.000 0.935 120 K HN 0.803 nan 8.250 nan 0.000 0.475 121 E N 3.795 123.969 120.200 -0.042 0.000 2.345 121 E HA 0.194 4.544 4.350 0.000 0.000 0.259 121 E C -2.119 174.414 176.600 -0.113 0.000 1.117 121 E CA -1.963 54.300 56.400 -0.228 0.000 0.913 121 E CB 0.391 29.898 29.700 -0.322 0.000 1.057 121 E HN 0.494 nan 8.360 nan 0.000 0.432 122 P HA 0.092 nan 4.420 nan 0.000 0.275 122 P C -1.031 176.195 177.300 -0.123 0.000 1.228 122 P CA -0.084 62.910 63.100 -0.177 0.000 0.786 122 P CB 0.486 32.145 31.700 -0.070 0.000 0.927 123 H N 0.045 119.108 119.070 -0.011 0.000 2.683 123 H HA 0.152 4.708 4.556 0.000 0.000 0.339 123 H C 0.264 175.579 175.328 -0.023 0.000 1.081 123 H CA -0.605 55.432 56.048 -0.018 0.000 1.432 123 H CB 0.628 30.386 29.762 -0.007 0.000 1.462 123 H HN 0.136 nan 8.280 nan 0.000 0.557 124 V N 3.481 123.451 119.914 0.094 0.000 2.637 124 V HA -0.000 4.120 4.120 0.000 0.000 0.296 124 V C 0.861 176.987 176.094 0.052 0.000 1.046 124 V CA 0.246 62.565 62.300 0.031 0.000 1.066 124 V CB 0.634 32.449 31.823 -0.012 0.000 0.968 124 V HN 0.790 nan 8.190 nan 0.000 0.483 125 E N 4.111 124.340 120.200 0.048 0.000 2.364 125 E HA 0.205 4.555 4.350 0.000 0.000 0.203 125 E C -0.076 176.550 176.600 0.043 0.000 0.888 125 E CA 0.252 56.682 56.400 0.050 0.000 0.989 125 E CB 0.901 30.633 29.700 0.054 0.000 0.985 125 E HN 0.784 nan 8.360 nan 0.000 0.499 126 Q N 0.419 120.242 119.800 0.039 0.000 2.309 126 Q HA 0.560 4.900 4.340 0.000 0.000 0.273 126 Q C -1.047 174.970 176.000 0.029 0.000 1.040 126 Q CA -0.291 55.534 55.803 0.037 0.000 0.834 126 Q CB 2.992 31.754 28.738 0.041 0.000 1.345 126 Q HN -0.026 nan 8.270 nan 0.000 0.414 127 I N 1.202 121.785 120.570 0.022 0.000 2.647 127 I HA 0.537 4.707 4.170 0.000 0.000 0.295 127 I C -0.391 175.721 176.117 -0.008 0.000 1.078 127 I CA -0.761 60.544 61.300 0.010 0.000 1.048 127 I CB 2.434 40.445 38.000 0.018 0.000 1.239 127 I HN 0.627 nan 8.210 nan 0.000 0.421 128 T N 2.479 117.019 114.554 -0.024 0.000 2.893 128 T HA 0.708 5.059 4.350 0.000 0.000 0.293 128 T C -0.632 174.007 174.700 -0.101 0.000 1.027 128 T CA -1.004 61.066 62.100 -0.050 0.000 0.988 128 T CB 1.996 70.848 68.868 -0.026 0.000 1.043 128 T HN 0.595 nan 8.240 nan 0.000 0.461 129 R N 1.299 121.708 120.500 -0.152 0.000 2.744 129 R HA 0.652 4.992 4.340 0.000 0.000 0.279 129 R C -1.095 175.073 176.300 -0.220 0.000 0.977 129 R CA -1.111 54.831 56.100 -0.264 0.000 0.906 129 R CB 2.589 32.642 30.300 -0.412 0.000 1.197 129 R HN 0.569 nan 8.270 nan 0.000 0.463 130 K N 1.980 122.203 120.400 -0.295 0.000 2.426 130 K HA 0.418 4.738 4.320 0.000 0.000 0.254 130 K C -1.416 175.018 176.600 -0.278 0.000 0.936 130 K CA -0.351 55.840 56.287 -0.160 0.000 0.801 130 K CB 1.373 33.821 32.500 -0.087 0.000 1.139 130 K HN 0.287 nan 8.250 nan 0.000 0.424 131 F N 2.690 122.664 119.950 0.041 0.000 2.469 131 F HA 0.548 5.075 4.527 0.000 0.000 0.332 131 F C 0.245 176.158 175.800 0.189 0.000 1.103 131 F CA -0.611 57.452 58.000 0.105 0.000 0.979 131 F CB 1.648 40.725 39.000 0.129 0.000 1.137 131 F HN 0.409 nan 8.300 nan 0.000 0.463 132 R N 2.019 122.690 120.500 0.285 0.000 2.680 132 R HA 0.732 5.072 4.340 0.000 0.000 0.269 132 R C -2.398 173.885 176.300 -0.029 0.000 1.026 132 R CA -1.124 54.978 56.100 0.003 0.000 0.889 132 R CB 1.624 31.875 30.300 -0.082 0.000 1.241 132 R HN 0.576 nan 8.270 nan 0.000 0.463 133 L N 3.091 124.133 121.223 -0.302 0.000 2.264 133 L HA 0.358 4.698 4.340 0.000 0.000 0.289 133 L C -0.648 176.161 176.870 -0.102 0.000 1.044 133 L CA -0.278 54.503 54.840 -0.098 0.000 0.807 133 L CB 1.084 43.104 42.059 -0.065 0.000 1.192 133 L HN 0.867 nan 8.230 nan 0.000 0.425 134 N N 1.560 120.248 118.700 -0.022 0.000 2.364 134 N HA 0.127 4.867 4.740 0.000 0.000 0.264 134 N C 0.879 176.384 175.510 -0.008 0.000 1.263 134 N CA 0.040 53.076 53.050 -0.025 0.000 0.959 134 N CB 0.260 38.743 38.487 -0.006 0.000 1.204 134 N HN 0.531 nan 8.380 nan 0.000 0.550 135 S N -1.563 114.129 115.700 -0.012 0.000 2.469 135 S HA -0.127 4.343 4.470 0.000 0.000 0.238 135 S C 0.699 175.309 174.600 0.017 0.000 0.998 135 S CA 0.855 59.053 58.200 -0.004 0.000 0.957 135 S CB -0.646 62.547 63.200 -0.011 0.000 0.764 135 S HN 0.719 nan 8.310 nan 0.000 0.514 136 E N 0.623 120.841 120.200 0.031 0.000 2.474 136 E HA 0.353 4.704 4.350 0.000 0.000 0.195 136 E C 1.157 177.805 176.600 0.080 0.000 1.039 136 E CA 0.162 56.590 56.400 0.046 0.000 0.881 136 E CB 0.073 29.797 29.700 0.042 0.000 0.970 136 E HN 0.640 nan 8.360 nan 0.000 0.486 137 G N 1.909 110.769 108.800 0.101 0.000 2.141 137 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 137 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 137 G C -0.012 175.052 174.900 0.274 0.000 0.982 137 G CA -0.084 45.118 45.100 0.170 0.000 0.662 137 G HN 0.146 nan 8.290 nan 0.000 0.527 138 K N -0.342 120.185 120.400 0.211 0.000 2.118 138 K HA 0.673 4.993 4.320 0.000 0.000 0.267 138 K C -0.051 176.634 176.600 0.142 0.000 0.991 138 K CA -0.954 55.488 56.287 0.259 0.000 0.916 138 K CB 1.958 34.552 32.500 0.155 0.000 1.041 138 K HN 0.134 nan 8.250 nan 0.000 0.455 139 L N 1.901 123.136 121.223 0.020 0.000 2.326 139 L HA 0.198 4.538 4.340 0.000 0.000 0.278 139 L C -0.732 176.145 176.870 0.012 0.000 1.092 139 L CA 0.440 55.168 54.840 -0.187 0.000 0.810 139 L CB 0.768 42.237 42.059 -0.983 0.000 1.153 139 L HN 0.563 nan 8.230 nan 0.000 0.439 140 E N 4.165 124.374 120.200 0.016 0.000 2.222 140 E HA 0.380 4.731 4.350 0.000 0.000 0.267 140 E C -1.403 175.158 176.600 -0.065 0.000 0.884 140 E CA -0.655 55.696 56.400 -0.082 0.000 0.764 140 E CB 2.044 31.712 29.700 -0.054 0.000 1.169 140 E HN 0.562 nan 8.360 nan 0.000 0.413 141 Q N 1.823 121.486 119.800 -0.228 0.000 2.337 141 Q HA 0.382 4.722 4.340 0.000 0.000 0.270 141 Q C -1.445 174.362 176.000 -0.321 0.000 1.043 141 Q CA -0.517 55.056 55.803 -0.385 0.000 0.794 141 Q CB 1.919 30.402 28.738 -0.425 0.000 1.281 141 Q HN 0.456 nan 8.270 nan 0.000 0.446 142 T N 2.525 116.914 114.554 -0.274 0.000 2.812 142 T HA 0.500 4.850 4.350 0.000 0.000 0.282 142 T C -0.934 173.653 174.700 -0.189 0.000 0.990 142 T CA -0.463 61.569 62.100 -0.113 0.000 0.960 142 T CB 1.397 70.265 68.868 0.000 0.000 0.948 142 T HN 0.356 nan 8.240 nan 0.000 0.438 143 V N 2.896 122.735 119.914 -0.125 0.000 2.495 143 V HA 0.659 4.779 4.120 0.000 0.000 0.298 143 V C -0.049 176.043 176.094 -0.005 0.000 1.031 143 V CA -0.577 61.664 62.300 -0.099 0.000 0.871 143 V CB 1.921 33.691 31.823 -0.089 0.000 0.988 143 V HN 0.983 nan 8.190 nan 0.000 0.432 147 T N -1.826 112.804 114.554 0.126 0.000 2.870 147 T HA 0.628 4.978 4.350 0.000 0.000 0.277 147 T C 1.381 176.122 174.700 0.069 0.000 1.000 147 T CA 0.457 62.604 62.100 0.079 0.000 0.982 147 T CB 0.791 69.706 68.868 0.077 0.000 1.249 147 T HN 1.727 nan 8.240 nan 0.000 0.589 148 T N -1.879 112.707 114.554 0.054 0.000 3.025 148 T HA -0.032 4.318 4.350 0.000 0.000 0.270 148 T C 1.491 176.210 174.700 0.031 0.000 1.126 148 T CA 1.471 63.596 62.100 0.043 0.000 1.105 148 T CB -1.011 67.874 68.868 0.030 0.000 0.884 148 T HN 0.965 nan 8.240 nan 0.000 0.522 149 T N -3.377 111.199 114.554 0.037 0.000 3.087 149 T HA 0.400 4.750 4.350 0.000 0.000 0.283 149 T C -0.033 174.685 174.700 0.029 0.000 0.956 149 T CA -0.601 61.515 62.100 0.028 0.000 0.894 149 T CB 0.345 69.225 68.868 0.020 0.000 1.160 149 T HN 0.289 nan 8.240 nan 0.000 0.532 150 Q N 1.809 121.641 119.800 0.054 0.000 2.274 150 Q HA 0.584 4.924 4.340 0.000 0.000 0.268 150 Q C -3.067 172.954 176.000 0.035 0.000 1.015 150 Q CA -1.860 53.956 55.803 0.022 0.000 0.775 150 Q CB 2.562 31.328 28.738 0.045 0.000 1.256 150 Q HN 0.099 nan 8.270 nan 0.000 0.442 154 Q N 1.180 121.037 119.800 0.095 0.000 2.337 154 Q HA 0.185 4.525 4.340 0.000 0.000 0.270 154 Q C 0.063 176.225 176.000 0.270 0.000 1.002 154 Q CA 0.315 56.192 55.803 0.122 0.000 0.888 154 Q CB 0.522 29.280 28.738 0.034 0.000 1.222 154 Q HN 0.782 nan 8.270 nan 0.000 0.400 155 H N 3.466 122.595 119.070 0.097 0.000 2.594 155 H HA 0.387 4.943 4.556 0.000 0.000 0.274 155 H C -0.750 174.571 175.328 -0.013 0.000 0.982 155 H CA 0.607 56.697 56.048 0.069 0.000 1.228 155 H CB 0.641 30.366 29.762 -0.063 0.000 1.447 155 H HN 0.486 nan 8.280 nan 0.000 0.485 156 L N 0.653 121.814 121.223 -0.103 0.000 2.422 156 L HA 0.371 4.711 4.340 0.000 0.000 0.264 156 L C -1.427 175.420 176.870 -0.038 0.000 0.984 156 L CA -1.052 53.694 54.840 -0.158 0.000 0.819 156 L CB 2.512 44.462 42.059 -0.182 0.000 1.330 156 L HN 0.228 nan 8.230 nan 0.000 0.410 157 H N 1.543 120.516 119.070 -0.160 0.000 2.877 157 H HA 0.767 5.323 4.556 0.000 0.000 0.347 157 H C -1.929 173.242 175.328 -0.262 0.000 1.042 157 H CA -0.532 55.400 56.048 -0.194 0.000 1.276 157 H CB 2.155 31.813 29.762 -0.174 0.000 1.681 157 H HN 0.363 nan 8.280 nan 0.000 0.521 158 V N 4.641 123.993 119.914 -0.937 0.000 3.012 158 V HA 0.672 4.792 4.120 0.000 0.000 0.307 158 V C -1.140 174.348 176.094 -1.010 0.000 1.166 158 V CA 0.151 61.905 62.300 -0.910 0.000 0.974 158 V CB 2.318 33.651 31.823 -0.817 0.000 1.040 158 V HN 1.093 nan 8.190 nan 0.000 0.428 159 T N 3.045 117.116 114.554 -0.805 0.000 2.856 159 T HA 0.794 5.144 4.350 0.000 0.000 0.283 159 T C -1.269 173.123 174.700 -0.513 0.000 1.008 159 T CA -0.441 61.323 62.100 -0.560 0.000 0.997 159 T CB 1.451 70.155 68.868 -0.273 0.000 0.992 159 T HN 0.594 nan 8.240 nan 0.000 0.454 160 Y N 0.499 120.758 120.300 -0.069 0.000 2.409 160 Y HA 0.657 5.207 4.550 0.000 0.000 0.343 160 Y C 0.174 176.232 175.900 0.264 0.000 0.973 160 Y CA -1.354 56.791 58.100 0.075 0.000 1.064 160 Y CB 1.965 40.482 38.460 0.094 0.000 1.207 160 Y HN 0.639 nan 8.280 nan 0.000 0.452 161 K N 3.092 123.733 120.400 0.400 0.000 2.227 161 K HA 0.231 4.551 4.320 0.000 0.000 0.280 161 K C -0.579 176.195 176.600 0.291 0.000 1.041 161 K CA -0.607 55.869 56.287 0.316 0.000 0.905 161 K CB 0.787 33.379 32.500 0.154 0.000 1.068 161 K HN 0.589 nan 8.250 nan 0.000 0.470 162 K N 3.901 124.363 120.400 0.104 0.000 2.416 162 K HA 0.028 4.348 4.320 0.000 0.000 0.283 162 K C 0.640 177.107 176.600 -0.223 0.000 1.037 162 K CA 0.067 56.092 56.287 -0.436 0.000 0.995 162 K CB 0.488 32.500 32.500 -0.814 0.000 0.938 162 K HN 0.580 nan 8.250 nan 0.000 0.475 163 V N 0.209 119.992 119.914 -0.219 0.000 3.379 163 V HA 0.190 4.310 4.120 0.000 0.000 0.249 163 V C 0.569 176.583 176.094 -0.133 0.000 1.184 163 V CA 0.410 62.641 62.300 -0.115 0.000 1.106 163 V CB 0.755 32.551 31.823 -0.046 0.000 0.826 163 V HN 0.662 nan 8.190 nan 0.000 0.465 164 T N 0.000 114.431 114.554 -0.204 0.000 3.816 164 T HA 0.000 4.350 4.350 0.000 0.000 0.228 164 T CA 0.000 62.010 62.100 -0.151 0.000 1.349 164 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 164 T HN 0.000 nan 8.240 nan 0.000 0.658