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 1fqv_1_H DATA FIRST_RESID 2 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMXXXXX XDPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDXXX XXXXXXXXXX XXXIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFTEEEEA DATA SEQUENCE QVRKENQWC 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 S N 0.032 115.743 115.700 0.018 0.000 2.532 3 S HA 0.782 5.253 4.470 0.001 0.000 0.301 3 S C -1.258 173.360 174.600 0.030 0.000 1.083 3 S CA -0.420 57.795 58.200 0.026 0.000 1.025 3 S CB 0.740 63.957 63.200 0.027 0.000 1.056 3 S HN 0.347 nan 8.310 nan 0.000 0.494 4 I N 3.517 124.111 120.570 0.040 0.000 2.610 4 I HA 0.338 4.509 4.170 0.001 0.000 0.289 4 I C -0.629 175.525 176.117 0.063 0.000 1.163 4 I CA -0.597 60.730 61.300 0.044 0.000 1.044 4 I CB 2.196 40.219 38.000 0.039 0.000 1.251 4 I HN 0.706 nan 8.210 nan 0.000 0.424 5 K N 6.141 126.579 120.400 0.063 0.000 2.205 5 K HA 0.665 4.986 4.320 0.001 0.000 0.279 5 K C -0.767 175.895 176.600 0.102 0.000 1.027 5 K CA -0.511 55.827 56.287 0.085 0.000 0.932 5 K CB 1.681 34.219 32.500 0.064 0.000 1.032 5 K HN 0.397 nan 8.250 nan 0.000 0.466 6 L N 1.982 123.299 121.223 0.155 0.000 2.330 6 L HA 0.388 4.729 4.340 0.001 0.000 0.271 6 L C -0.369 176.630 176.870 0.215 0.000 1.013 6 L CA -0.802 54.139 54.840 0.168 0.000 0.816 6 L CB 1.879 44.041 42.059 0.171 0.000 1.287 6 L HN 0.579 nan 8.230 nan 0.000 0.435 7 Q N 1.517 121.425 119.800 0.180 0.000 2.290 7 Q HA 0.319 4.660 4.340 0.001 0.000 0.269 7 Q C -0.796 175.314 176.000 0.183 0.000 1.016 7 Q CA -0.587 55.319 55.803 0.171 0.000 0.754 7 Q CB 1.963 30.764 28.738 0.105 0.000 1.247 7 Q HN 0.774 nan 8.270 nan 0.000 0.451 8 S N 1.444 117.288 115.700 0.241 0.000 2.573 8 S HA 0.005 4.476 4.470 0.001 0.000 0.277 8 S C 1.108 175.785 174.600 0.129 0.000 1.346 8 S CA 0.086 58.412 58.200 0.211 0.000 1.034 8 S CB 1.234 64.611 63.200 0.296 0.000 0.879 8 S HN 0.765 nan 8.310 nan 0.000 0.528 9 S N -0.327 115.431 115.700 0.098 0.000 2.641 9 S HA -0.072 4.399 4.470 0.001 0.000 0.239 9 S C 0.290 174.921 174.600 0.052 0.000 0.972 9 S CA 0.611 58.845 58.200 0.058 0.000 0.954 9 S CB -0.847 62.368 63.200 0.025 0.000 0.767 9 S HN 0.905 nan 8.310 nan 0.000 0.539 10 D N -2.414 118.027 120.400 0.069 0.000 2.785 10 D HA 0.387 5.028 4.640 0.001 0.000 0.324 10 D C 0.976 177.305 176.300 0.049 0.000 1.523 10 D CA 0.085 54.117 54.000 0.052 0.000 0.789 10 D CB 0.014 40.844 40.800 0.050 0.000 1.171 10 D HN 0.377 nan 8.370 nan 0.000 0.447 11 G N 0.490 109.321 108.800 0.052 0.000 2.659 11 G HA2 -0.239 3.722 3.960 0.001 0.000 0.202 11 G HA3 -0.239 3.722 3.960 0.001 0.000 0.202 11 G C -0.038 174.871 174.900 0.015 0.000 1.186 11 G CA -0.432 44.686 45.100 0.029 0.000 0.783 11 G HN 0.303 nan 8.290 nan 0.000 0.521 12 E N 1.120 121.329 120.200 0.015 0.000 2.452 12 E HA 0.345 4.695 4.350 0.001 0.000 0.261 12 E C -0.124 176.421 176.600 -0.092 0.000 0.987 12 E CA 0.468 56.801 56.400 -0.111 0.000 0.926 12 E CB 0.797 30.366 29.700 -0.217 0.000 0.934 12 E HN 0.444 nan 8.360 nan 0.000 0.452 13 I N 4.411 124.837 120.570 -0.240 0.000 2.355 13 I HA 0.243 4.414 4.170 0.001 0.000 0.288 13 I C -0.705 175.272 176.117 -0.233 0.000 0.999 13 I CA -0.564 60.677 61.300 -0.098 0.000 1.163 13 I CB 0.432 38.405 38.000 -0.045 0.000 1.316 13 I HN 0.274 nan 8.210 nan 0.000 0.454 14 F N 3.898 123.875 119.950 0.045 0.000 2.458 14 F HA 0.396 4.923 4.527 -0.000 0.000 0.336 14 F C 0.539 176.365 175.800 0.043 0.000 1.114 14 F CA -0.824 57.205 58.000 0.048 0.000 0.987 14 F CB 1.260 40.296 39.000 0.060 0.000 1.130 14 F HN 0.361 nan 8.300 nan 0.000 0.458 15 E N 3.180 123.498 120.200 0.198 0.000 2.046 15 E HA 0.424 4.775 4.350 0.001 0.000 0.279 15 E C -0.650 176.027 176.600 0.128 0.000 0.989 15 E CA -0.593 55.885 56.400 0.130 0.000 0.798 15 E CB 1.532 31.279 29.700 0.078 0.000 1.086 15 E HN 0.500 nan 8.360 nan 0.000 0.399 16 V N 0.022 120.003 119.914 0.112 0.000 2.994 16 V HA 0.396 4.517 4.120 0.001 0.000 0.318 16 V C 0.119 176.246 176.094 0.055 0.000 1.085 16 V CA -1.110 61.241 62.300 0.084 0.000 0.998 16 V CB 1.995 33.864 31.823 0.076 0.000 1.063 16 V HN 0.519 nan 8.190 nan 0.000 0.447 17 D N 1.328 121.751 120.400 0.038 0.000 2.389 17 D HA 0.080 4.721 4.640 0.001 0.000 0.247 17 D C 1.383 177.696 176.300 0.021 0.000 1.128 17 D CA 0.473 54.487 54.000 0.024 0.000 0.884 17 D CB 2.071 42.877 40.800 0.010 0.000 1.194 17 D HN 0.831 nan 8.370 nan 0.000 0.441 18 V N 2.409 122.334 119.914 0.018 0.000 2.453 18 V HA -0.241 3.880 4.120 0.001 0.000 0.252 18 V C 1.939 178.039 176.094 0.010 0.000 1.068 18 V CA 2.035 64.344 62.300 0.016 0.000 1.070 18 V CB -0.680 31.151 31.823 0.012 0.000 0.664 18 V HN 0.523 nan 8.190 nan 0.000 0.461 19 E N 0.713 120.916 120.200 0.005 0.000 2.152 19 E HA -0.022 4.328 4.350 0.001 0.000 0.192 19 E C 1.874 178.476 176.600 0.003 0.000 0.983 19 E CA 1.674 58.073 56.400 -0.001 0.000 0.818 19 E CB -0.404 29.291 29.700 -0.009 0.000 0.758 19 E HN 0.761 nan 8.360 nan 0.000 0.467 20 I N -0.103 120.471 120.570 0.006 0.000 2.406 20 I HA -0.137 4.033 4.170 0.001 0.000 0.249 20 I C 2.274 178.409 176.117 0.030 0.000 1.122 20 I CA 0.835 62.143 61.300 0.015 0.000 1.431 20 I CB -0.306 37.702 38.000 0.013 0.000 1.087 20 I HN 0.130 nan 8.210 nan 0.000 0.424 21 A N 0.905 123.741 122.820 0.027 0.000 1.902 21 A HA -0.226 4.095 4.320 0.001 0.000 0.217 21 A C 2.347 179.941 177.584 0.016 0.000 1.181 21 A CA 1.453 53.505 52.037 0.026 0.000 0.623 21 A CB -0.462 18.554 19.000 0.027 0.000 0.818 21 A HN 0.227 nan 8.150 nan 0.000 0.443 22 K N 0.419 120.826 120.400 0.012 0.000 2.360 22 K HA -0.180 4.141 4.320 0.001 0.000 0.201 22 K C 1.700 178.304 176.600 0.008 0.000 1.046 22 K CA 1.615 57.905 56.287 0.005 0.000 0.940 22 K CB -0.392 32.110 32.500 0.003 0.000 0.748 22 K HN 0.694 nan 8.250 nan 0.000 0.465 23 Q N 0.185 119.998 119.800 0.022 0.000 2.297 23 Q HA -0.061 4.280 4.340 0.001 0.000 0.208 23 Q C 0.472 176.488 176.000 0.026 0.000 0.981 23 Q CA 0.591 56.417 55.803 0.039 0.000 0.876 23 Q CB 0.013 28.799 28.738 0.080 0.000 0.921 23 Q HN 0.090 nan 8.270 nan 0.000 0.446 24 S N -0.055 115.647 115.700 0.005 0.000 2.411 24 S HA 0.162 4.633 4.470 0.001 0.000 0.294 24 S C 1.143 175.714 174.600 -0.049 0.000 1.115 24 S CA -0.605 57.576 58.200 -0.031 0.000 1.071 24 S CB 1.120 64.290 63.200 -0.050 0.000 0.967 24 S HN 0.052 nan 8.310 nan 0.000 0.488 25 V N 5.546 125.426 119.914 -0.055 0.000 2.282 25 V HA -0.183 3.938 4.120 0.001 0.000 0.249 25 V C 2.597 178.644 176.094 -0.077 0.000 1.057 25 V CA 2.617 64.884 62.300 -0.055 0.000 1.032 25 V CB -1.367 30.424 31.823 -0.053 0.000 0.645 25 V HN 0.896 nan 8.190 nan 0.000 0.447 26 T N 0.490 114.967 114.554 -0.129 0.000 2.607 26 T HA -0.198 4.153 4.350 0.001 0.000 0.267 26 T C 1.779 176.404 174.700 -0.125 0.000 1.049 26 T CA 2.160 64.156 62.100 -0.175 0.000 1.162 26 T CB -0.379 68.268 68.868 -0.369 0.000 0.863 26 T HN 0.376 nan 8.240 nan 0.000 0.424 27 I N 0.850 121.351 120.570 -0.115 0.000 2.567 27 I HA -0.153 4.017 4.170 0.001 0.000 0.257 27 I C 2.557 178.654 176.117 -0.032 0.000 1.184 27 I CA 1.128 62.393 61.300 -0.059 0.000 1.451 27 I CB -0.372 37.606 38.000 -0.037 0.000 1.089 27 I HN 0.251 nan 8.210 nan 0.000 0.441 28 K N 0.790 121.168 120.400 -0.036 0.000 1.991 28 K HA -0.198 4.123 4.320 0.001 0.000 0.207 28 K C 2.271 178.860 176.600 -0.018 0.000 1.045 28 K CA 1.975 58.250 56.287 -0.021 0.000 0.937 28 K CB -0.289 32.199 32.500 -0.020 0.000 0.720 28 K HN 0.082 nan 8.250 nan 0.000 0.438 29 T N 0.888 115.427 114.554 -0.026 0.000 2.685 29 T HA -0.208 4.143 4.350 0.001 0.000 0.268 29 T C 1.885 176.579 174.700 -0.011 0.000 1.034 29 T CA 2.033 64.122 62.100 -0.019 0.000 1.149 29 T CB -0.138 68.716 68.868 -0.024 0.000 0.860 29 T HN 0.254 nan 8.240 nan 0.000 0.449 30 M N 0.067 119.660 119.600 -0.012 0.000 2.099 30 M HA 0.050 4.531 4.480 0.001 0.000 0.262 30 M C 2.277 178.580 176.300 0.004 0.000 1.067 30 M CA 1.447 56.747 55.300 -0.000 0.000 1.124 30 M CB -0.499 32.104 32.600 0.004 0.000 1.353 30 M HN 0.220 nan 8.290 nan 0.000 0.410 31 L N -0.116 121.109 121.223 0.003 0.000 2.642 31 L HA -0.171 4.170 4.340 0.001 0.000 0.236 31 L C 1.665 178.539 176.870 0.005 0.000 1.169 31 L CA 0.774 55.618 54.840 0.007 0.000 0.851 31 L CB -0.461 41.603 42.059 0.008 0.000 0.968 31 L HN 0.410 nan 8.230 nan 0.000 0.453 32 E N -0.574 119.628 120.200 0.003 0.000 2.406 32 E HA -0.032 4.319 4.350 0.001 0.000 0.200 32 E C 0.758 177.360 176.600 0.003 0.000 1.034 32 E CA 0.001 56.402 56.400 0.002 0.000 1.057 32 E CB -0.044 29.656 29.700 -0.001 0.000 1.751 32 E HN 0.197 nan 8.360 nan 0.000 0.525 33 D N 0.533 120.934 120.400 0.002 0.000 2.429 33 D HA -0.082 4.559 4.640 0.001 0.000 0.237 33 D C 0.915 177.219 176.300 0.007 0.000 1.045 33 D CA 0.966 54.968 54.000 0.004 0.000 0.974 33 D CB 0.084 40.885 40.800 0.002 0.000 0.871 33 D HN 0.108 nan 8.370 nan 0.000 0.525 34 L N -3.118 118.110 121.223 0.008 0.000 3.481 34 L HA 0.187 4.528 4.340 0.001 0.000 0.338 34 L C 1.155 178.032 176.870 0.012 0.000 1.039 34 L CA 0.106 54.952 54.840 0.011 0.000 1.313 34 L CB 0.186 42.254 42.059 0.014 0.000 2.046 34 L HN 0.004 nan 8.230 nan 0.000 0.609 35 G N 2.458 111.265 108.800 0.011 0.000 2.386 35 G HA2 -0.279 3.682 3.960 0.001 0.000 0.295 35 G HA3 -0.279 3.682 3.960 0.001 0.000 0.295 35 G C -0.062 174.846 174.900 0.015 0.000 0.979 35 G CA 0.718 45.825 45.100 0.012 0.000 1.193 35 G HN 0.216 nan 8.290 nan 0.000 0.508 44 P HA 0.171 nan 4.420 nan 0.000 0.259 44 P C -0.711 176.621 177.300 0.054 0.000 1.635 44 P CA 0.125 63.254 63.100 0.048 0.000 1.199 44 P CB 0.190 31.914 31.700 0.041 0.000 1.850 45 V N 5.696 125.645 119.914 0.059 0.000 2.506 45 V HA -0.056 4.065 4.120 0.001 0.000 0.296 45 V C -1.786 174.353 176.094 0.076 0.000 1.004 45 V CA -0.705 61.630 62.300 0.059 0.000 1.150 45 V CB -0.559 31.297 31.823 0.056 0.000 0.911 45 V HN 0.388 nan 8.190 nan 0.000 0.476 46 P HA 0.287 nan 4.420 nan 0.000 0.276 46 P C -0.356 177.014 177.300 0.116 0.000 1.264 46 P CA 0.023 63.174 63.100 0.084 0.000 0.769 46 P CB 0.339 32.080 31.700 0.068 0.000 0.840 47 L N 6.728 128.032 121.223 0.134 0.000 2.581 47 L HA 0.278 4.619 4.340 0.001 0.000 0.241 47 L C -1.278 175.675 176.870 0.138 0.000 1.265 47 L CA -1.536 53.423 54.840 0.197 0.000 0.954 47 L CB 1.425 43.604 42.059 0.200 0.000 1.269 47 L HN 0.256 nan 8.230 nan 0.000 0.475 48 P HA -0.135 nan 4.420 nan 0.000 0.225 48 P C 0.443 177.687 177.300 -0.094 0.000 1.148 48 P CA 1.111 64.213 63.100 0.004 0.000 0.779 48 P CB 0.335 32.036 31.700 0.001 0.000 0.780 49 N N -0.269 118.283 118.700 -0.246 0.000 2.268 49 N HA 0.119 4.860 4.740 0.001 0.000 0.204 49 N C -0.293 175.080 175.510 -0.229 0.000 1.124 49 N CA 0.205 52.967 53.050 -0.480 0.000 0.838 49 N CB 1.167 38.826 38.487 -1.379 0.000 0.994 49 N HN 0.075 nan 8.380 nan 0.000 0.489 50 V N 2.060 121.965 119.914 -0.015 0.000 2.612 50 V HA 0.171 4.292 4.120 0.001 0.000 0.301 50 V C 0.119 176.253 176.094 0.067 0.000 1.059 50 V CA -1.341 60.996 62.300 0.061 0.000 0.886 50 V CB 2.067 33.977 31.823 0.146 0.000 1.007 50 V HN 0.233 nan 8.190 nan 0.000 0.426 51 N N 4.190 122.925 118.700 0.058 0.000 2.327 51 N HA 0.304 5.045 4.740 0.001 0.000 0.257 51 N C 1.232 176.812 175.510 0.116 0.000 1.281 51 N CA 0.184 53.282 53.050 0.080 0.000 0.942 51 N CB 1.876 40.400 38.487 0.062 0.000 1.199 51 N HN 0.577 nan 8.380 nan 0.000 0.532 52 A N 0.082 123.007 122.820 0.174 0.000 1.972 52 A HA 0.025 4.346 4.320 0.001 0.000 0.219 52 A C 2.263 179.983 177.584 0.227 0.000 1.169 52 A CA 1.917 54.139 52.037 0.309 0.000 0.635 52 A CB -1.117 18.069 19.000 0.310 0.000 0.810 52 A HN 0.858 nan 8.150 nan 0.000 0.446 53 A N 0.222 123.121 122.820 0.133 0.000 1.841 53 A HA -0.010 4.310 4.320 0.001 0.000 0.214 53 A C 1.967 179.583 177.584 0.054 0.000 1.195 53 A CA 1.553 53.647 52.037 0.094 0.000 0.611 53 A CB -0.478 18.558 19.000 0.061 0.000 0.835 53 A HN 0.374 nan 8.150 nan 0.000 0.443 54 I N -0.070 120.523 120.570 0.038 0.000 2.315 54 I HA -0.177 3.994 4.170 0.001 0.000 0.248 54 I C 2.464 178.583 176.117 0.002 0.000 1.117 54 I CA 0.974 62.287 61.300 0.023 0.000 1.404 54 I CB -1.294 36.724 38.000 0.030 0.000 1.071 54 I HN 0.329 nan 8.210 nan 0.000 0.419 55 L N 0.683 121.873 121.223 -0.055 0.000 2.046 55 L HA -0.235 4.105 4.340 0.001 0.000 0.208 55 L C 2.657 179.332 176.870 -0.325 0.000 1.077 55 L CA 1.467 56.197 54.840 -0.182 0.000 0.747 55 L CB -0.277 41.616 42.059 -0.278 0.000 0.896 55 L HN 0.231 nan 8.230 nan 0.000 0.432 56 K N -0.320 119.855 120.400 -0.375 0.000 2.103 56 K HA -0.212 4.109 4.320 0.001 0.000 0.207 56 K C 2.108 178.727 176.600 0.031 0.000 1.048 56 K CA 1.204 57.344 56.287 -0.245 0.000 0.930 56 K CB 0.173 32.708 32.500 0.057 0.000 0.716 56 K HN 0.172 nan 8.250 nan 0.000 0.444 57 K N 0.310 120.774 120.400 0.105 0.000 2.031 57 K HA -0.070 4.251 4.320 0.001 0.000 0.205 57 K C 2.159 179.027 176.600 0.446 0.000 1.049 57 K CA 0.974 57.453 56.287 0.320 0.000 0.939 57 K CB -0.462 32.141 32.500 0.172 0.000 0.717 57 K HN 0.025 nan 8.250 nan 0.000 0.438 58 V N 2.249 122.312 119.914 0.248 0.000 2.287 58 V HA -0.249 3.872 4.120 0.001 0.000 0.248 58 V C 2.415 178.652 176.094 0.238 0.000 1.053 58 V CA 1.645 64.087 62.300 0.237 0.000 1.027 58 V CB -0.447 31.435 31.823 0.098 0.000 0.646 58 V HN 0.217 nan 8.190 nan 0.000 0.447 59 I N -0.486 120.152 120.570 0.113 0.000 2.286 59 I HA -0.303 3.868 4.170 0.001 0.000 0.248 59 I C 2.646 178.851 176.117 0.147 0.000 1.115 59 I CA 1.812 63.163 61.300 0.085 0.000 1.392 59 I CB -0.361 37.624 38.000 -0.026 0.000 1.065 59 I HN 0.426 nan 8.210 nan 0.000 0.418 60 Q N 0.342 120.271 119.800 0.214 0.000 1.993 60 Q HA -0.283 4.058 4.340 0.001 0.000 0.202 60 Q C 2.235 178.367 176.000 0.220 0.000 0.984 60 Q CA 2.151 58.107 55.803 0.255 0.000 0.837 60 Q CB -0.342 28.625 28.738 0.382 0.000 0.902 60 Q HN 0.532 nan 8.270 nan 0.000 0.423 61 W N 0.721 122.016 121.300 -0.009 0.000 2.321 61 W HA -0.301 4.365 4.660 0.009 0.000 0.306 61 W C 2.249 178.820 176.519 0.087 0.000 1.217 61 W CA 1.781 59.046 57.345 -0.134 0.000 1.257 61 W CB -0.529 28.755 29.460 -0.294 0.000 1.145 61 W HN 0.306 nan 8.180 nan 0.000 0.509 62 C N -0.635 118.834 119.300 0.281 0.000 2.446 62 C HA -0.162 4.299 4.460 0.001 0.000 0.277 62 C C 2.623 177.573 174.990 -0.066 0.000 1.275 62 C CA 1.693 60.797 59.018 0.142 0.000 1.727 62 C CB -1.435 26.435 27.740 0.216 0.000 2.010 62 C HN 0.382 nan 8.230 nan 0.000 0.486 63 T N -0.382 114.144 114.554 -0.046 0.000 2.622 63 T HA -0.257 4.094 4.350 0.001 0.000 0.266 63 T C 1.640 176.180 174.700 -0.266 0.000 1.047 63 T CA 2.212 64.251 62.100 -0.102 0.000 1.159 63 T CB -0.616 68.233 68.868 -0.031 0.000 0.863 63 T HN 0.711 nan 8.240 nan 0.000 0.422 64 H N 0.667 119.427 119.070 -0.516 0.000 2.357 64 H HA -0.127 4.427 4.556 -0.004 0.000 0.296 64 H C 1.248 175.987 175.328 -0.982 0.000 1.108 64 H CA 1.836 57.326 56.048 -0.930 0.000 1.273 64 H CB -0.195 28.535 29.762 -1.720 0.000 1.367 64 H HN 0.520 nan 8.280 nan 0.000 0.498 65 H N -0.137 118.495 119.070 -0.729 0.000 2.524 65 H HA 0.118 4.678 4.556 0.008 0.000 0.299 65 H C 1.632 176.721 175.328 -0.398 0.000 1.074 65 H CA 0.147 55.800 56.048 -0.659 0.000 1.115 65 H CB 0.238 29.453 29.762 -0.912 0.000 1.522 65 H HN 0.516 nan 8.280 nan 0.000 0.543 66 K N -0.144 120.096 120.400 -0.266 0.000 2.218 66 K HA -0.182 4.139 4.320 0.001 0.000 0.205 66 K C 0.270 176.794 176.600 -0.127 0.000 1.046 66 K CA 1.962 58.155 56.287 -0.157 0.000 0.933 66 K CB 0.194 32.604 32.500 -0.150 0.000 0.728 66 K HN 0.181 nan 8.250 nan 0.000 0.454 67 D N 0.708 121.009 120.400 -0.164 0.000 2.355 67 D HA 0.045 4.686 4.640 0.001 0.000 0.206 67 D C -0.088 176.156 176.300 -0.093 0.000 1.010 67 D CA 0.245 54.172 54.000 -0.122 0.000 0.875 67 D CB -0.025 40.688 40.800 -0.145 0.000 0.966 67 D HN 0.264 nan 8.370 nan 0.000 0.512 86 P HA 0.034 nan 4.420 nan 0.000 0.267 86 P C 0.912 178.348 177.300 0.225 0.000 1.195 86 P CA -0.232 63.001 63.100 0.221 0.000 0.773 86 P CB 0.843 32.716 31.700 0.289 0.000 0.837 87 V N 1.140 121.170 119.914 0.192 0.000 2.427 87 V HA -0.195 3.926 4.120 0.001 0.000 0.248 87 V C 1.791 178.006 176.094 0.202 0.000 1.051 87 V CA 1.577 63.976 62.300 0.164 0.000 1.048 87 V CB -1.128 30.772 31.823 0.128 0.000 0.666 87 V HN 0.740 nan 8.190 nan 0.000 0.456 88 W N 1.243 122.560 121.300 0.027 0.000 2.388 88 W HA -0.152 4.505 4.660 -0.005 0.000 0.294 88 W C 2.002 178.530 176.519 0.015 0.000 1.212 88 W CA 1.677 58.990 57.345 -0.053 0.000 1.271 88 W CB -0.053 29.250 29.460 -0.262 0.000 1.126 88 W HN 0.294 nan 8.180 nan 0.000 0.535 89 D N -0.150 120.552 120.400 0.504 0.000 2.097 89 D HA -0.230 4.411 4.640 0.001 0.000 0.197 89 D C 2.126 178.606 176.300 0.300 0.000 0.984 89 D CA 1.759 56.073 54.000 0.523 0.000 0.826 89 D CB -0.746 40.405 40.800 0.585 0.000 0.973 89 D HN 0.350 nan 8.370 nan 0.000 0.460 90 Q N -0.036 119.883 119.800 0.199 0.000 2.124 90 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 90 Q C 2.050 178.069 176.000 0.032 0.000 0.977 90 Q CA 1.534 57.404 55.803 0.112 0.000 0.850 90 Q CB -0.138 28.655 28.738 0.092 0.000 0.901 90 Q HN 0.446 nan 8.270 nan 0.000 0.429 91 E N 0.433 120.619 120.200 -0.023 0.000 2.107 91 E HA -0.187 4.164 4.350 0.001 0.000 0.191 91 E C 1.624 178.127 176.600 -0.162 0.000 0.982 91 E CA 0.897 57.234 56.400 -0.106 0.000 0.809 91 E CB -0.806 28.803 29.700 -0.152 0.000 0.756 91 E HN 0.303 nan 8.360 nan 0.000 0.459 92 F N 1.650 121.337 119.950 -0.439 0.000 2.095 92 F HA 0.003 4.531 4.527 0.002 0.000 0.298 92 F C 1.528 177.222 175.800 -0.177 0.000 1.104 92 F CA 1.382 59.104 58.000 -0.463 0.000 1.232 92 F CB -0.049 38.597 39.000 -0.591 0.000 0.987 92 F HN 0.000 nan 8.300 nan 0.000 0.475 93 L N 0.830 121.996 121.223 -0.095 0.000 2.672 93 L HA 0.065 4.406 4.340 0.001 0.000 0.236 93 L C 0.526 177.318 176.870 -0.130 0.000 1.186 93 L CA 0.074 54.812 54.840 -0.170 0.000 0.977 93 L CB -0.635 41.427 42.059 0.005 0.000 1.203 93 L HN -0.132 nan 8.230 nan 0.000 0.448 94 K N 2.250 122.565 120.400 -0.141 0.000 2.333 94 K HA 0.273 4.594 4.320 0.001 0.000 0.241 94 K C -0.634 175.896 176.600 -0.117 0.000 1.193 94 K CA -0.040 56.190 56.287 -0.095 0.000 1.142 94 K CB 0.023 32.476 32.500 -0.078 0.000 1.731 94 K HN 0.083 nan 8.250 nan 0.000 0.344 95 V N -1.000 118.846 119.914 -0.113 0.000 3.141 95 V HA 0.519 4.640 4.120 0.001 0.000 0.312 95 V C -0.415 175.644 176.094 -0.058 0.000 1.157 95 V CA -1.399 60.838 62.300 -0.104 0.000 1.041 95 V CB 1.690 33.423 31.823 -0.151 0.000 1.071 95 V HN 0.430 nan 8.190 nan 0.000 0.441 96 D N 0.795 121.169 120.400 -0.044 0.000 2.368 96 D HA 0.094 4.735 4.640 0.001 0.000 0.240 96 D C 0.960 177.264 176.300 0.007 0.000 1.169 96 D CA -0.022 53.965 54.000 -0.022 0.000 0.906 96 D CB 0.709 41.494 40.800 -0.024 0.000 1.187 96 D HN 0.702 nan 8.370 nan 0.000 0.435 97 Q N 1.041 120.858 119.800 0.028 0.000 2.173 97 Q HA -0.166 4.175 4.340 0.001 0.000 0.208 97 Q C 2.076 178.140 176.000 0.106 0.000 0.989 97 Q CA 1.792 57.653 55.803 0.097 0.000 0.872 97 Q CB -0.469 28.333 28.738 0.106 0.000 0.909 97 Q HN 0.795 nan 8.270 nan 0.000 0.420 98 G N 0.643 109.468 108.800 0.042 0.000 2.480 98 G HA2 -0.299 3.662 3.960 0.001 0.000 0.216 98 G HA3 -0.299 3.662 3.960 0.001 0.000 0.216 98 G C 1.404 176.351 174.900 0.079 0.000 1.200 98 G CA 1.444 46.562 45.100 0.030 0.000 0.782 98 G HN 0.285 nan 8.290 nan 0.000 0.554 99 T N 1.177 115.751 114.554 0.034 0.000 2.665 99 T HA -0.177 4.173 4.350 0.001 0.000 0.268 99 T C 2.269 176.984 174.700 0.025 0.000 1.035 99 T CA 1.359 63.467 62.100 0.012 0.000 1.151 99 T CB -0.359 68.483 68.868 -0.045 0.000 0.862 99 T HN 0.116 nan 8.240 nan 0.000 0.438 100 L N 0.626 121.867 121.223 0.029 0.000 2.043 100 L HA -0.038 4.303 4.340 0.001 0.000 0.212 100 L C 2.023 178.935 176.870 0.070 0.000 1.075 100 L CA 1.683 56.539 54.840 0.026 0.000 0.752 100 L CB -0.845 41.247 42.059 0.055 0.000 0.891 100 L HN 0.280 nan 8.230 nan 0.000 0.432 101 F N 0.126 120.065 119.950 -0.020 0.000 2.186 101 F HA -0.146 4.381 4.527 0.001 0.000 0.299 101 F C 2.323 178.105 175.800 -0.031 0.000 1.090 101 F CA 1.535 59.520 58.000 -0.025 0.000 1.307 101 F CB -0.159 38.837 39.000 -0.007 0.000 1.019 101 F HN 0.153 nan 8.300 nan 0.000 0.489 102 E N 0.632 120.984 120.200 0.252 0.000 2.106 102 E HA -0.172 4.179 4.350 0.001 0.000 0.192 102 E C 2.474 179.081 176.600 0.011 0.000 0.984 102 E CA 1.214 57.698 56.400 0.140 0.000 0.806 102 E CB -0.664 29.104 29.700 0.114 0.000 0.750 102 E HN 0.465 nan 8.360 nan 0.000 0.458 103 L N 0.557 121.769 121.223 -0.018 0.000 2.027 103 L HA -0.119 4.222 4.340 0.001 0.000 0.206 103 L C 2.578 179.389 176.870 -0.097 0.000 1.074 103 L CA 0.804 55.612 54.840 -0.053 0.000 0.745 103 L CB -0.349 41.666 42.059 -0.075 0.000 0.898 103 L HN 0.086 nan 8.230 nan 0.000 0.433 104 I N -0.276 120.208 120.570 -0.142 0.000 2.264 104 I HA -0.338 3.833 4.170 0.001 0.000 0.248 104 I C 2.427 178.429 176.117 -0.192 0.000 1.111 104 I CA 1.388 62.574 61.300 -0.190 0.000 1.382 104 I CB -0.212 37.638 38.000 -0.251 0.000 1.060 104 I HN 0.279 nan 8.210 nan 0.000 0.418 105 L N 0.344 121.436 121.223 -0.218 0.000 2.005 105 L HA -0.179 4.161 4.340 0.001 0.000 0.207 105 L C 2.932 179.789 176.870 -0.021 0.000 1.072 105 L CA 1.390 56.136 54.840 -0.157 0.000 0.744 105 L CB -0.803 41.163 42.059 -0.155 0.000 0.895 105 L HN 0.221 nan 8.230 nan 0.000 0.433 106 A N 0.315 123.140 122.820 0.009 0.000 1.859 106 A HA -0.272 4.049 4.320 0.001 0.000 0.217 106 A C 2.543 180.161 177.584 0.057 0.000 1.198 106 A CA 2.183 54.277 52.037 0.095 0.000 0.629 106 A CB -1.014 18.024 19.000 0.065 0.000 0.830 106 A HN 0.428 nan 8.150 nan 0.000 0.446 107 A N 0.061 122.862 122.820 -0.030 0.000 1.927 107 A HA -0.319 4.002 4.320 0.001 0.000 0.220 107 A C 1.988 179.529 177.584 -0.072 0.000 1.185 107 A CA 2.617 54.603 52.037 -0.084 0.000 0.639 107 A CB -0.907 18.001 19.000 -0.153 0.000 0.820 107 A HN 0.691 nan 8.150 nan 0.000 0.451 108 N N -1.917 116.751 118.700 -0.054 0.000 2.171 108 N HA -0.175 4.566 4.740 0.001 0.000 0.184 108 N C 1.638 177.155 175.510 0.011 0.000 1.021 108 N CA 1.774 54.799 53.050 -0.041 0.000 0.854 108 N CB -0.423 38.031 38.487 -0.056 0.000 0.994 108 N HN 0.535 nan 8.380 nan 0.000 0.426 109 Y N 0.846 121.108 120.300 -0.062 0.000 2.145 109 Y HA 0.039 4.590 4.550 0.001 0.000 0.286 109 Y C 1.490 177.373 175.900 -0.029 0.000 1.145 109 Y CA 1.459 59.535 58.100 -0.040 0.000 1.148 109 Y CB -0.393 38.047 38.460 -0.032 0.000 0.981 109 Y HN 0.106 nan 8.280 nan 0.000 0.507 110 L N 0.593 121.612 121.223 -0.341 0.000 2.599 110 L HA 0.016 4.357 4.340 0.001 0.000 0.230 110 L C 0.239 176.978 176.870 -0.218 0.000 1.141 110 L CA 0.918 55.515 54.840 -0.404 0.000 0.877 110 L CB -0.687 41.248 42.059 -0.207 0.000 1.009 110 L HN 0.175 nan 8.230 nan 0.000 0.447 111 D N 1.581 121.889 120.400 -0.152 0.000 2.904 111 D HA -0.236 4.404 4.640 0.001 0.000 0.231 111 D C -0.366 175.886 176.300 -0.080 0.000 1.185 111 D CA 0.567 54.507 54.000 -0.100 0.000 0.783 111 D CB -0.847 39.897 40.800 -0.094 0.000 0.961 111 D HN 0.288 nan 8.370 nan 0.000 0.409 112 I N 1.999 122.520 120.570 -0.081 0.000 2.442 112 I HA 0.128 4.298 4.170 0.001 0.000 0.279 112 I C 1.414 177.476 176.117 -0.092 0.000 1.081 112 I CA -0.903 60.359 61.300 -0.064 0.000 1.197 112 I CB 1.199 39.159 38.000 -0.066 0.000 1.394 112 I HN -0.002 nan 8.210 nan 0.000 0.488 113 K N 4.204 124.570 120.400 -0.056 0.000 2.127 113 K HA -0.165 4.156 4.320 0.001 0.000 0.208 113 K C 1.785 178.344 176.600 -0.068 0.000 1.047 113 K CA 2.162 58.416 56.287 -0.055 0.000 0.927 113 K CB -0.355 32.131 32.500 -0.023 0.000 0.716 113 K HN 0.626 nan 8.250 nan 0.000 0.450 114 G N 1.081 109.867 108.800 -0.023 0.000 2.511 114 G HA2 -0.252 3.709 3.960 0.001 0.000 0.216 114 G HA3 -0.252 3.709 3.960 0.001 0.000 0.216 114 G C 1.357 176.074 174.900 -0.306 0.000 1.218 114 G CA 0.824 45.946 45.100 0.037 0.000 0.788 114 G HN 0.337 nan 8.290 nan 0.000 0.560 115 L N 0.497 121.230 121.223 -0.815 0.000 2.265 115 L HA 0.148 4.489 4.340 0.001 0.000 0.215 115 L C 2.545 179.083 176.870 -0.553 0.000 1.117 115 L CA 1.193 55.287 54.840 -1.243 0.000 0.782 115 L CB -0.513 40.785 42.059 -1.268 0.000 0.914 115 L HN 0.283 nan 8.230 nan 0.000 0.441 116 L N -0.218 120.808 121.223 -0.327 0.000 2.109 116 L HA -0.237 4.104 4.340 0.001 0.000 0.207 116 L C 2.162 178.934 176.870 -0.164 0.000 1.086 116 L CA 1.702 56.418 54.840 -0.206 0.000 0.760 116 L CB -0.097 41.876 42.059 -0.143 0.000 0.910 116 L HN 0.302 nan 8.230 nan 0.000 0.437 117 D N -0.560 119.755 120.400 -0.142 0.000 2.087 117 D HA -0.204 4.437 4.640 0.001 0.000 0.192 117 D C 2.104 178.371 176.300 -0.057 0.000 0.993 117 D CA 2.211 56.166 54.000 -0.075 0.000 0.828 117 D CB 0.029 40.810 40.800 -0.033 0.000 0.968 117 D HN 0.234 nan 8.370 nan 0.000 0.448 118 V N -0.561 119.313 119.914 -0.067 0.000 2.295 118 V HA -0.231 3.890 4.120 0.001 0.000 0.246 118 V C 2.584 178.668 176.094 -0.018 0.000 1.049 118 V CA 2.446 64.749 62.300 0.005 0.000 1.024 118 V CB -2.105 29.773 31.823 0.092 0.000 0.648 118 V HN 0.425 nan 8.190 nan 0.000 0.447 119 T N -1.768 112.733 114.554 -0.089 0.000 2.720 119 T HA -0.281 4.069 4.350 0.001 0.000 0.268 119 T C 1.898 176.563 174.700 -0.059 0.000 1.037 119 T CA 2.062 64.117 62.100 -0.074 0.000 1.144 119 T CB -1.404 67.388 68.868 -0.126 0.000 0.864 119 T HN 0.539 nan 8.240 nan 0.000 0.444 120 C N 1.487 120.743 119.300 -0.074 0.000 2.435 120 C HA 0.133 4.594 4.460 0.001 0.000 0.279 120 C C 2.890 177.862 174.990 -0.031 0.000 1.321 120 C CA 0.424 59.403 59.018 -0.066 0.000 1.752 120 C CB -0.868 26.828 27.740 -0.074 0.000 1.959 120 C HN 0.617 nan 8.230 nan 0.000 0.500 121 K N 0.151 120.546 120.400 -0.009 0.000 2.228 121 K HA -0.072 4.249 4.320 0.001 0.000 0.202 121 K C 1.948 178.568 176.600 0.034 0.000 1.051 121 K CA 1.268 57.565 56.287 0.016 0.000 0.960 121 K CB -0.251 32.267 32.500 0.031 0.000 0.743 121 K HN 0.433 nan 8.250 nan 0.000 0.458 122 T N 0.876 115.451 114.554 0.035 0.000 2.777 122 T HA -0.089 4.262 4.350 0.001 0.000 0.266 122 T C 1.925 176.669 174.700 0.073 0.000 1.040 122 T CA 1.021 63.154 62.100 0.054 0.000 1.141 122 T CB -0.035 68.862 68.868 0.049 0.000 0.868 122 T HN -0.055 nan 8.240 nan 0.000 0.444 123 V N 1.451 121.398 119.914 0.054 0.000 2.548 123 V HA -0.050 4.071 4.120 0.001 0.000 0.249 123 V C 2.783 178.930 176.094 0.089 0.000 1.055 123 V CA 1.382 63.733 62.300 0.084 0.000 1.065 123 V CB -0.999 30.781 31.823 -0.071 0.000 0.681 123 V HN 0.494 nan 8.190 nan 0.000 0.462 124 A N 0.276 123.122 122.820 0.042 0.000 1.930 124 A HA -0.232 4.088 4.320 0.001 0.000 0.217 124 A C 2.042 179.667 177.584 0.069 0.000 1.175 124 A CA 2.062 54.126 52.037 0.044 0.000 0.627 124 A CB -0.761 18.253 19.000 0.023 0.000 0.815 124 A HN 0.661 nan 8.150 nan 0.000 0.443 125 N N -0.713 118.028 118.700 0.069 0.000 2.223 125 N HA -0.104 4.636 4.740 0.001 0.000 0.185 125 N C 1.816 177.373 175.510 0.078 0.000 1.016 125 N CA 1.432 54.522 53.050 0.065 0.000 0.863 125 N CB -0.233 38.290 38.487 0.059 0.000 0.983 125 N HN 0.489 nan 8.380 nan 0.000 0.429 126 M N 0.327 119.998 119.600 0.119 0.000 2.175 126 M HA -0.089 4.392 4.480 0.001 0.000 0.264 126 M C 1.883 178.264 176.300 0.135 0.000 1.063 126 M CA 1.236 56.612 55.300 0.128 0.000 1.119 126 M CB -0.189 32.548 32.600 0.228 0.000 1.377 126 M HN 0.161 nan 8.290 nan 0.000 0.415 127 I N -0.070 120.617 120.570 0.195 0.000 2.315 127 I HA -0.172 3.999 4.170 0.001 0.000 0.248 127 I C 0.705 176.877 176.117 0.091 0.000 1.117 127 I CA 0.735 62.142 61.300 0.179 0.000 1.404 127 I CB -0.262 37.839 38.000 0.169 0.000 1.071 127 I HN 0.205 nan 8.210 nan 0.000 0.419 128 K N 1.244 121.686 120.400 0.069 0.000 2.484 128 K HA 0.151 4.472 4.320 0.001 0.000 0.280 128 K C 1.021 177.638 176.600 0.028 0.000 1.013 128 K CA 0.755 57.067 56.287 0.040 0.000 1.029 128 K CB 0.440 32.961 32.500 0.035 0.000 0.902 128 K HN 0.403 nan 8.250 nan 0.000 0.481 129 G N 2.904 111.714 108.800 0.016 0.000 2.812 129 G HA2 -0.310 3.651 3.960 0.001 0.000 0.219 129 G HA3 -0.310 3.651 3.960 0.001 0.000 0.219 129 G C -0.181 174.720 174.900 0.002 0.000 1.275 129 G CA -0.226 44.877 45.100 0.005 0.000 0.769 129 G HN 0.550 nan 8.290 nan 0.000 0.527 130 K N 2.356 122.760 120.400 0.006 0.000 2.414 130 K HA 0.437 4.758 4.320 0.001 0.000 0.272 130 K C 1.080 177.685 176.600 0.008 0.000 0.993 130 K CA 0.658 56.945 56.287 -0.000 0.000 0.964 130 K CB 0.526 33.023 32.500 -0.005 0.000 0.925 130 K HN 0.619 nan 8.250 nan 0.000 0.487 131 T N -0.949 113.605 114.554 0.001 0.000 2.824 131 T HA 0.165 4.516 4.350 0.001 0.000 0.277 131 T C -1.909 172.802 174.700 0.019 0.000 0.975 131 T CA -1.896 60.206 62.100 0.003 0.000 0.966 131 T CB 1.050 69.913 68.868 -0.007 0.000 1.054 131 T HN 0.214 nan 8.240 nan 0.000 0.533 132 P HA -0.133 nan 4.420 nan 0.000 0.216 132 P C 1.484 178.816 177.300 0.053 0.000 1.150 132 P CA 1.170 64.299 63.100 0.048 0.000 0.843 132 P CB 0.090 31.810 31.700 0.034 0.000 0.787 133 E N 0.342 120.560 120.200 0.030 0.000 2.047 133 E HA -0.202 4.149 4.350 0.001 0.000 0.191 133 E C 1.821 178.429 176.600 0.012 0.000 0.987 133 E CA 1.529 57.944 56.400 0.025 0.000 0.799 133 E CB -0.765 28.942 29.700 0.010 0.000 0.752 133 E HN 0.270 nan 8.360 nan 0.000 0.449 134 E N -0.110 120.089 120.200 -0.001 0.000 2.204 134 E HA -0.152 4.199 4.350 0.001 0.000 0.195 134 E C 2.172 178.748 176.600 -0.039 0.000 0.990 134 E CA 1.101 57.485 56.400 -0.025 0.000 0.821 134 E CB -0.149 29.534 29.700 -0.029 0.000 0.750 134 E HN 0.404 nan 8.360 nan 0.000 0.477 135 I N 0.773 121.349 120.570 0.011 0.000 2.286 135 I HA -0.210 3.961 4.170 0.001 0.000 0.245 135 I C 2.441 178.610 176.117 0.087 0.000 1.104 135 I CA 0.832 62.167 61.300 0.059 0.000 1.397 135 I CB -0.197 37.901 38.000 0.162 0.000 1.072 135 I HN 0.028 nan 8.210 nan 0.000 0.417 136 R N 1.225 121.774 120.500 0.081 0.000 2.073 136 R HA -0.165 4.176 4.340 0.001 0.000 0.234 136 R C 2.253 178.574 176.300 0.034 0.000 1.134 136 R CA 1.306 57.455 56.100 0.083 0.000 0.952 136 R CB -0.387 29.955 30.300 0.069 0.000 0.850 136 R HN 0.396 nan 8.270 nan 0.000 0.433 137 K N 0.308 120.703 120.400 -0.008 0.000 1.977 137 K HA -0.186 4.135 4.320 0.001 0.000 0.218 137 K C 2.432 178.981 176.600 -0.085 0.000 1.051 137 K CA 2.333 58.596 56.287 -0.041 0.000 0.953 137 K CB -0.832 31.635 32.500 -0.054 0.000 0.727 137 K HN 0.344 nan 8.250 nan 0.000 0.445 138 T N 0.439 114.885 114.554 -0.181 0.000 2.544 138 T HA -0.225 4.126 4.350 0.001 0.000 0.264 138 T C 1.803 176.318 174.700 -0.309 0.000 1.096 138 T CA 1.674 63.565 62.100 -0.348 0.000 1.181 138 T CB -0.966 67.499 68.868 -0.671 0.000 0.864 138 T HN 0.219 nan 8.240 nan 0.000 0.415 139 F N 2.300 122.255 119.950 0.008 0.000 2.816 139 F HA 0.301 4.829 4.527 0.001 0.000 0.302 139 F C 0.962 176.760 175.800 -0.004 0.000 1.178 139 F CA -0.132 57.875 58.000 0.012 0.000 1.421 139 F CB -1.062 37.959 39.000 0.035 0.000 1.114 139 F HN 0.221 nan 8.300 nan 0.000 0.573 140 N N 2.054 120.812 118.700 0.096 0.000 2.527 140 N HA -0.198 4.542 4.740 0.001 0.000 0.293 140 N C -1.374 174.181 175.510 0.075 0.000 1.283 140 N CA 0.250 53.331 53.050 0.053 0.000 0.702 140 N CB -0.630 37.867 38.487 0.017 0.000 0.937 140 N HN 0.076 nan 8.380 nan 0.000 0.536 141 I N 1.588 122.205 120.570 0.078 0.000 2.545 141 I HA 0.268 4.439 4.170 0.001 0.000 0.292 141 I C 0.722 176.864 176.117 0.042 0.000 1.040 141 I CA -0.724 60.617 61.300 0.068 0.000 1.068 141 I CB 1.618 39.676 38.000 0.097 0.000 1.251 141 I HN 0.428 nan 8.210 nan 0.000 0.424 142 K N 4.588 124.999 120.400 0.019 0.000 2.298 142 K HA 0.089 4.410 4.320 0.001 0.000 0.280 142 K C 0.274 176.876 176.600 0.003 0.000 1.032 142 K CA -0.282 56.009 56.287 0.007 0.000 0.958 142 K CB 0.637 33.131 32.500 -0.010 0.000 0.978 142 K HN 0.520 nan 8.250 nan 0.000 0.472 143 N N 4.415 123.128 118.700 0.022 0.000 2.448 143 N HA -0.024 4.717 4.740 0.001 0.000 0.250 143 N C -0.519 174.978 175.510 -0.022 0.000 1.136 143 N CA 0.004 53.082 53.050 0.047 0.000 0.953 143 N CB 0.605 39.154 38.487 0.103 0.000 1.251 143 N HN 0.568 nan 8.380 nan 0.000 0.502 144 D N 2.693 122.993 120.400 -0.166 0.000 2.378 144 D HA -0.048 4.593 4.640 0.001 0.000 0.227 144 D C 0.190 176.337 176.300 -0.255 0.000 1.012 144 D CA 0.567 54.427 54.000 -0.234 0.000 0.905 144 D CB 0.158 40.762 40.800 -0.328 0.000 0.895 144 D HN 0.457 nan 8.370 nan 0.000 0.532 145 F N 0.481 120.438 119.950 0.012 0.000 2.368 145 F HA 0.202 4.729 4.527 0.001 0.000 0.315 145 F C 1.384 177.190 175.800 0.009 0.000 1.145 145 F CA -0.347 57.660 58.000 0.011 0.000 1.095 145 F CB 0.961 39.968 39.000 0.012 0.000 1.286 145 F HN -0.407 nan 8.300 nan 0.000 0.530 146 T N 0.165 114.887 114.554 0.280 0.000 2.888 146 T HA 0.153 4.504 4.350 0.001 0.000 0.284 146 T C 0.733 175.491 174.700 0.096 0.000 1.017 146 T CA -0.621 61.561 62.100 0.137 0.000 1.022 146 T CB 1.576 70.507 68.868 0.104 0.000 1.013 146 T HN 0.568 nan 8.240 nan 0.000 0.465 147 E N 0.829 121.062 120.200 0.054 0.000 2.265 147 E HA -0.173 4.178 4.350 0.001 0.000 0.196 147 E C 1.691 178.291 176.600 0.001 0.000 0.996 147 E CA 0.823 57.235 56.400 0.020 0.000 0.832 147 E CB 0.238 29.947 29.700 0.015 0.000 0.756 147 E HN 0.671 nan 8.360 nan 0.000 0.491 148 E N 0.711 120.920 120.200 0.015 0.000 2.230 148 E HA -0.126 4.225 4.350 0.001 0.000 0.192 148 E C 1.550 178.148 176.600 -0.004 0.000 0.987 148 E CA 0.404 56.807 56.400 0.006 0.000 0.841 148 E CB 0.289 30.000 29.700 0.018 0.000 0.783 148 E HN 0.257 nan 8.360 nan 0.000 0.481 149 E N 0.610 120.819 120.200 0.014 0.000 2.072 149 E HA -0.141 4.210 4.350 0.001 0.000 0.190 149 E C 1.772 178.267 176.600 -0.176 0.000 0.982 149 E CA 0.834 57.235 56.400 0.003 0.000 0.803 149 E CB 0.035 29.844 29.700 0.182 0.000 0.755 149 E HN 0.286 nan 8.360 nan 0.000 0.453 150 E N 0.537 120.589 120.200 -0.246 0.000 2.401 150 E HA -0.134 4.217 4.350 0.001 0.000 0.199 150 E C 1.814 178.300 176.600 -0.191 0.000 1.023 150 E CA 0.554 56.740 56.400 -0.356 0.000 0.859 150 E CB 0.018 29.570 29.700 -0.247 0.000 0.780 150 E HN 0.201 nan 8.360 nan 0.000 0.523 151 A N 0.937 123.690 122.820 -0.112 0.000 1.935 151 A HA -0.168 4.153 4.320 0.001 0.000 0.214 151 A C 2.081 179.630 177.584 -0.058 0.000 1.178 151 A CA 0.962 52.959 52.037 -0.067 0.000 0.640 151 A CB -0.167 18.812 19.000 -0.036 0.000 0.825 151 A HN 0.153 nan 8.150 nan 0.000 0.447 152 Q N -0.190 119.576 119.800 -0.056 0.000 2.062 152 Q HA -0.081 4.260 4.340 0.001 0.000 0.196 152 Q C 1.946 177.921 176.000 -0.041 0.000 0.967 152 Q CA 1.602 57.387 55.803 -0.030 0.000 0.832 152 Q CB -0.156 28.578 28.738 -0.008 0.000 0.899 152 Q HN 0.347 nan 8.270 nan 0.000 0.442 153 V N 1.524 121.380 119.914 -0.097 0.000 2.278 153 V HA -0.354 3.767 4.120 0.001 0.000 0.251 153 V C 2.516 178.567 176.094 -0.073 0.000 1.062 153 V CA 2.437 64.675 62.300 -0.104 0.000 1.038 153 V CB -0.816 30.849 31.823 -0.264 0.000 0.646 153 V HN 0.426 nan 8.190 nan 0.000 0.447 154 R N 0.219 120.662 120.500 -0.097 0.000 2.096 154 R HA -0.212 4.128 4.340 0.001 0.000 0.235 154 R C 2.431 178.711 176.300 -0.034 0.000 1.127 154 R CA 2.059 58.116 56.100 -0.072 0.000 0.968 154 R CB -0.256 29.998 30.300 -0.077 0.000 0.861 154 R HN 0.517 nan 8.270 nan 0.000 0.440 155 K N 0.607 120.998 120.400 -0.014 0.000 2.103 155 K HA -0.126 4.195 4.320 0.001 0.000 0.204 155 K C 1.429 178.070 176.600 0.069 0.000 1.052 155 K CA 1.609 57.907 56.287 0.019 0.000 0.945 155 K CB 0.100 32.610 32.500 0.016 0.000 0.722 155 K HN 0.298 nan 8.250 nan 0.000 0.443 156 E N 0.129 120.374 120.200 0.075 0.000 2.472 156 E HA -0.087 4.264 4.350 0.001 0.000 0.200 156 E C 0.291 177.054 176.600 0.271 0.000 1.046 156 E CA 0.418 56.909 56.400 0.151 0.000 0.871 156 E CB 0.140 29.904 29.700 0.107 0.000 0.806 156 E HN 0.298 nan 8.360 nan 0.000 0.533 157 N N 0.100 118.868 118.700 0.113 0.000 2.291 157 N HA 0.063 4.803 4.740 0.001 0.000 0.244 157 N C 0.645 175.975 175.510 -0.300 0.000 1.216 157 N CA 0.057 53.062 53.050 -0.075 0.000 0.879 157 N CB 0.737 39.166 38.487 -0.097 0.000 1.167 157 N HN 0.181 nan 8.380 nan 0.000 0.515 158 Q N 0.076 119.814 119.800 -0.103 0.000 2.083 158 Q HA -0.061 4.280 4.340 0.001 0.000 0.198 158 Q C 1.761 177.656 176.000 -0.174 0.000 0.969 158 Q CA 1.074 56.812 55.803 -0.108 0.000 0.838 158 Q CB -0.187 28.555 28.738 0.006 0.000 0.900 158 Q HN 0.576 nan 8.270 nan 0.000 0.436 159 W N 0.860 122.157 121.300 -0.006 0.000 2.336 159 W HA -0.179 4.482 4.660 0.002 0.000 0.277 159 W C 1.075 177.593 176.519 -0.002 0.000 1.211 159 W CA 0.078 57.421 57.345 -0.004 0.000 1.187 159 W CB -1.202 28.257 29.460 -0.003 0.000 1.132 159 W HN 0.155 nan 8.180 nan 0.000 0.562 160 C N 0.000 118.559 119.300 -1.234 0.000 2.653 160 C HA 0.000 4.461 4.460 0.001 0.000 0.325 160 C CA 0.000 58.340 59.018 -1.129 0.000 1.963 160 C CB 0.000 26.896 27.740 -1.406 0.000 2.134 160 C HN 0.000 nan 8.230 nan 0.000 0.568