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 2jfb_1_A DATA FIRST_RESID 12 DATA SEQUENCE KYDGSKLRIG ILHARWNRKI IDALVAGAVK RLQEFGVKEE NIIIETVPGS DATA SEQUENCE FELPYGSKLF VEKQKRLGKP LDAIIPIGVL IKGSTMHFEY ICDSTTHQLM DATA SEQUENCE KLNFELGIPV IFGVLTCLTD EQAEARAGLI EGKMHNHGED WGAAAVEMAT DATA SEQUENCE KFN 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.283 176.600 -0.528 0.000 0.988 12 K CA 0.000 56.035 56.287 -0.420 0.000 0.838 12 K CB 0.000 32.040 32.500 -0.766 0.000 1.064 13 Y N 1.714 122.072 120.300 0.096 0.000 2.328 13 Y HA 0.311 4.861 4.550 -0.000 0.000 0.333 13 Y C -0.370 175.578 175.900 0.081 0.000 0.958 13 Y CA -1.307 56.776 58.100 -0.029 0.000 1.167 13 Y CB 1.350 39.645 38.460 -0.275 0.000 1.151 13 Y HN -0.119 nan 8.280 nan 0.000 0.470 14 D N 2.394 122.898 120.400 0.173 0.000 2.325 14 D HA 0.203 4.843 4.640 -0.000 0.000 0.251 14 D C 0.665 177.035 176.300 0.115 0.000 1.196 14 D CA 0.078 54.161 54.000 0.139 0.000 0.866 14 D CB 1.547 42.395 40.800 0.081 0.000 1.101 14 D HN 0.891 nan 8.370 nan 0.000 0.476 15 G N 1.731 110.613 108.800 0.136 0.000 3.453 15 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.263 15 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.263 15 G C 1.312 176.257 174.900 0.075 0.000 1.060 15 G CA 0.308 45.465 45.100 0.095 0.000 0.793 15 G HN 0.476 nan 8.290 nan 0.000 0.532 16 S N 0.742 116.484 115.700 0.070 0.000 2.399 16 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 16 S C 1.699 176.321 174.600 0.036 0.000 1.022 16 S CA 0.844 59.075 58.200 0.051 0.000 0.983 16 S CB -0.090 63.136 63.200 0.044 0.000 0.803 16 S HN 0.303 nan 8.310 nan 0.000 0.480 17 K N 0.718 121.136 120.400 0.030 0.000 2.446 17 K HA 0.375 4.695 4.320 -0.000 0.000 0.203 17 K C -0.369 176.238 176.600 0.012 0.000 1.027 17 K CA -0.114 56.184 56.287 0.018 0.000 1.166 17 K CB 0.022 32.531 32.500 0.015 0.000 0.869 17 K HN 0.406 nan 8.250 nan 0.000 0.504 18 L N 0.589 121.822 121.223 0.016 0.000 2.344 18 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 18 L C -0.031 176.842 176.870 0.006 0.000 1.035 18 L CA -0.984 53.859 54.840 0.006 0.000 0.807 18 L CB 1.468 43.531 42.059 0.006 0.000 1.237 18 L HN -0.046 nan 8.230 nan 0.000 0.442 19 R N 2.737 123.232 120.500 -0.009 0.000 2.360 19 R HA 0.550 4.890 4.340 -0.000 0.000 0.318 19 R C -1.370 174.916 176.300 -0.023 0.000 0.950 19 R CA -0.601 55.492 56.100 -0.012 0.000 0.837 19 R CB 1.033 31.316 30.300 -0.027 0.000 1.165 19 R HN 0.439 nan 8.270 nan 0.000 0.458 20 I N 3.562 124.133 120.570 0.002 0.000 2.406 20 I HA 0.355 4.524 4.170 -0.000 0.000 0.290 20 I C 0.667 176.803 176.117 0.032 0.000 0.999 20 I CA -0.599 60.706 61.300 0.009 0.000 1.124 20 I CB 1.436 39.460 38.000 0.039 0.000 1.289 20 I HN 0.732 nan 8.210 nan 0.000 0.441 21 G N 6.684 115.487 108.800 0.005 0.000 2.377 21 G HA2 0.702 4.662 3.960 -0.000 0.000 0.299 21 G HA3 0.702 4.662 3.960 -0.000 0.000 0.299 21 G C -0.605 174.430 174.900 0.225 0.000 1.150 21 G CA -0.383 44.786 45.100 0.115 0.000 0.847 21 G HN 0.506 nan 8.290 nan 0.000 0.501 22 I N 1.824 122.583 120.570 0.316 0.000 2.410 22 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 22 I C -0.923 175.312 176.117 0.196 0.000 1.009 22 I CA -0.650 60.790 61.300 0.233 0.000 1.111 22 I CB 2.019 40.138 38.000 0.198 0.000 1.262 22 I HN 0.210 nan 8.210 nan 0.000 0.443 23 L N 8.310 129.619 121.223 0.144 0.000 2.298 23 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 23 L C -0.593 176.288 176.870 0.019 0.000 1.013 23 L CA 0.003 54.830 54.840 -0.021 0.000 0.824 23 L CB 0.566 42.629 42.059 0.007 0.000 1.221 23 L HN 0.628 nan 8.230 nan 0.000 0.418 24 H N 3.608 122.656 119.070 -0.037 0.000 2.622 24 H HA 0.914 5.469 4.556 -0.000 0.000 0.363 24 H C -0.498 174.819 175.328 -0.019 0.000 1.151 24 H CA -0.533 55.507 56.048 -0.012 0.000 1.184 24 H CB 1.113 30.884 29.762 0.015 0.000 1.643 24 H HN 0.718 nan 8.280 nan 0.000 0.531 25 A N 2.007 124.922 122.820 0.159 0.000 2.280 25 A HA 0.346 4.666 4.320 -0.000 0.000 0.268 25 A C 0.832 178.527 177.584 0.184 0.000 1.111 25 A CA -0.661 51.450 52.037 0.123 0.000 0.814 25 A CB 0.370 19.480 19.000 0.183 0.000 1.093 25 A HN 0.925 nan 8.150 nan 0.000 0.498 26 R N -0.950 119.567 120.500 0.028 0.000 2.404 26 R HA 0.053 4.393 4.340 -0.000 0.000 0.237 26 R C -0.557 175.708 176.300 -0.059 0.000 0.907 26 R CA -0.292 55.784 56.100 -0.040 0.000 1.063 26 R CB 0.308 30.489 30.300 -0.199 0.000 1.134 26 R HN 0.750 nan 8.270 nan 0.000 0.529 27 W N 2.683 124.033 121.300 0.083 0.000 2.218 27 W HA 0.127 4.787 4.660 -0.000 0.000 0.326 27 W C 0.319 176.879 176.519 0.069 0.000 1.276 27 W CA -0.204 57.184 57.345 0.072 0.000 1.210 27 W CB 0.300 29.809 29.460 0.081 0.000 1.143 27 W HN 0.194 nan 8.180 nan 0.000 0.563 28 N N 1.722 120.610 118.700 0.314 0.000 2.708 28 N HA -0.234 4.506 4.740 -0.000 0.000 0.255 28 N C 1.078 176.659 175.510 0.118 0.000 1.046 28 N CA 0.778 53.935 53.050 0.179 0.000 0.715 28 N CB -0.980 37.602 38.487 0.157 0.000 0.895 28 N HN 0.346 nan 8.380 nan 0.000 0.545 29 R N 1.553 122.109 120.500 0.094 0.000 2.096 29 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 29 R C 2.063 178.373 176.300 0.017 0.000 1.127 29 R CA 2.006 58.135 56.100 0.047 0.000 0.968 29 R CB -0.134 30.185 30.300 0.031 0.000 0.861 29 R HN 0.516 nan 8.270 nan 0.000 0.440 30 K N -0.213 120.202 120.400 0.024 0.000 2.063 30 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 30 K C 1.846 178.448 176.600 0.002 0.000 1.048 30 K CA 1.862 58.154 56.287 0.009 0.000 0.928 30 K CB -0.136 32.373 32.500 0.015 0.000 0.713 30 K HN 0.214 nan 8.250 nan 0.000 0.442 31 I N 0.802 121.382 120.570 0.017 0.000 2.286 31 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 31 I C 2.113 178.237 176.117 0.012 0.000 1.104 31 I CA 0.456 61.765 61.300 0.014 0.000 1.397 31 I CB -0.184 37.834 38.000 0.030 0.000 1.072 31 I HN 0.150 nan 8.210 nan 0.000 0.417 32 I N 1.039 121.618 120.570 0.016 0.000 2.118 32 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 32 I C 2.196 178.251 176.117 -0.105 0.000 1.070 32 I CA 1.881 63.170 61.300 -0.018 0.000 1.327 32 I CB -1.150 36.840 38.000 -0.016 0.000 1.034 32 I HN 0.293 nan 8.210 nan 0.000 0.405 33 D N 0.891 121.223 120.400 -0.115 0.000 2.123 33 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 33 D C 2.218 178.475 176.300 -0.071 0.000 0.992 33 D CA 1.636 55.562 54.000 -0.124 0.000 0.833 33 D CB -0.048 40.706 40.800 -0.076 0.000 0.954 33 D HN 0.356 nan 8.370 nan 0.000 0.455 34 A N 0.412 123.206 122.820 -0.043 0.000 1.898 34 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 34 A C 2.415 179.980 177.584 -0.031 0.000 1.181 34 A CA 0.764 52.781 52.037 -0.032 0.000 0.620 34 A CB -0.670 18.312 19.000 -0.029 0.000 0.819 34 A HN 0.198 nan 8.150 nan 0.000 0.442 35 L N -0.590 120.622 121.223 -0.019 0.000 2.056 35 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 35 L C 2.514 179.418 176.870 0.056 0.000 1.078 35 L CA 0.981 55.824 54.840 0.004 0.000 0.749 35 L CB -0.599 41.536 42.059 0.127 0.000 0.901 35 L HN 0.230 nan 8.230 nan 0.000 0.433 36 V N 0.183 120.115 119.914 0.030 0.000 2.295 36 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 36 V C 2.799 178.913 176.094 0.034 0.000 1.049 36 V CA 1.874 64.194 62.300 0.033 0.000 1.024 36 V CB -0.969 30.806 31.823 -0.080 0.000 0.648 36 V HN 0.489 nan 8.190 nan 0.000 0.447 37 A N 0.484 123.305 122.820 0.002 0.000 1.940 37 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 37 A C 2.403 179.996 177.584 0.015 0.000 1.176 37 A CA 2.143 54.184 52.037 0.006 0.000 0.631 37 A CB -1.233 17.762 19.000 -0.008 0.000 0.814 37 A HN 0.550 nan 8.150 nan 0.000 0.446 38 G N -0.723 108.079 108.800 0.004 0.000 2.404 38 G HA2 0.039 3.999 3.960 -0.000 0.000 0.215 38 G HA3 0.039 3.999 3.960 -0.000 0.000 0.215 38 G C 1.769 176.688 174.900 0.032 0.000 1.174 38 G CA 1.409 46.508 45.100 -0.002 0.000 0.780 38 G HN 0.802 nan 8.290 nan 0.000 0.537 39 A N 0.225 123.085 122.820 0.067 0.000 1.877 39 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 39 A C 2.615 180.267 177.584 0.114 0.000 1.186 39 A CA 1.921 54.035 52.037 0.128 0.000 0.620 39 A CB -0.765 18.357 19.000 0.203 0.000 0.822 39 A HN 0.263 nan 8.150 nan 0.000 0.443 40 V N 0.618 120.587 119.914 0.091 0.000 2.287 40 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 40 V C 2.583 178.716 176.094 0.065 0.000 1.053 40 V CA 2.476 64.823 62.300 0.078 0.000 1.027 40 V CB -0.704 31.156 31.823 0.062 0.000 0.646 40 V HN 0.721 nan 8.190 nan 0.000 0.447 41 K N 0.227 120.655 120.400 0.048 0.000 2.009 41 K HA -0.271 4.049 4.320 -0.000 0.000 0.210 41 K C 2.372 178.992 176.600 0.034 0.000 1.049 41 K CA 2.138 58.442 56.287 0.029 0.000 0.929 41 K CB -0.172 32.335 32.500 0.012 0.000 0.714 41 K HN 0.224 nan 8.250 nan 0.000 0.440 42 R N 0.352 120.888 120.500 0.060 0.000 2.092 42 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 42 R C 2.268 178.687 176.300 0.198 0.000 1.119 42 R CA 0.812 56.968 56.100 0.094 0.000 0.970 42 R CB -0.450 29.942 30.300 0.153 0.000 0.864 42 R HN 0.178 nan 8.270 nan 0.000 0.440 43 L N 0.917 122.254 121.223 0.189 0.000 1.990 43 L HA -0.218 4.121 4.340 -0.000 0.000 0.213 43 L C 2.103 179.073 176.870 0.167 0.000 1.072 43 L CA 1.908 56.868 54.840 0.199 0.000 0.755 43 L CB -0.931 41.211 42.059 0.139 0.000 0.889 43 L HN 0.320 nan 8.230 nan 0.000 0.432 44 Q N -1.127 118.732 119.800 0.098 0.000 2.224 44 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 44 Q C 2.026 178.044 176.000 0.029 0.000 0.970 44 Q CA 1.216 57.056 55.803 0.062 0.000 0.865 44 Q CB -0.056 28.705 28.738 0.037 0.000 0.922 44 Q HN 0.583 nan 8.270 nan 0.000 0.445 45 E N -0.126 120.063 120.200 -0.018 0.000 2.150 45 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 45 E C 0.919 177.395 176.600 -0.206 0.000 0.985 45 E CA 0.665 56.977 56.400 -0.146 0.000 0.814 45 E CB 0.067 29.613 29.700 -0.256 0.000 0.752 45 E HN 0.329 nan 8.360 nan 0.000 0.466 46 F N -0.528 119.445 119.950 0.039 0.000 2.773 46 F HA 0.171 4.698 4.527 -0.000 0.000 0.304 46 F C 1.522 177.348 175.800 0.042 0.000 1.129 46 F CA 0.383 58.414 58.000 0.051 0.000 1.378 46 F CB 0.913 39.961 39.000 0.079 0.000 1.095 46 F HN 0.093 nan 8.300 nan 0.000 0.565 47 G N -0.140 108.751 108.800 0.153 0.000 2.176 47 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.232 47 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.232 47 G C 0.083 175.038 174.900 0.091 0.000 0.986 47 G CA -0.093 45.068 45.100 0.102 0.000 0.643 47 G HN 0.053 nan 8.290 nan 0.000 0.522 48 V N 2.235 122.216 119.914 0.111 0.000 2.485 48 V HA 0.241 4.361 4.120 -0.000 0.000 0.287 48 V C 1.092 177.225 176.094 0.064 0.000 1.022 48 V CA 0.261 62.612 62.300 0.085 0.000 1.067 48 V CB 0.782 32.661 31.823 0.094 0.000 0.967 48 V HN 0.380 nan 8.190 nan 0.000 0.479 49 K N 3.495 123.924 120.400 0.050 0.000 2.258 49 K HA 0.119 4.439 4.320 -0.000 0.000 0.264 49 K C 1.192 177.817 176.600 0.042 0.000 1.007 49 K CA -0.221 56.090 56.287 0.040 0.000 0.941 49 K CB 1.056 33.575 32.500 0.032 0.000 0.966 49 K HN 0.725 nan 8.250 nan 0.000 0.480 50 E N 2.180 122.402 120.200 0.037 0.000 2.110 50 E HA -0.237 4.112 4.350 -0.000 0.000 0.193 50 E C 1.384 178.008 176.600 0.040 0.000 0.988 50 E CA 1.583 58.007 56.400 0.039 0.000 0.804 50 E CB 0.201 29.921 29.700 0.032 0.000 0.745 50 E HN 0.659 nan 8.360 nan 0.000 0.458 51 E N -0.328 119.892 120.200 0.034 0.000 2.333 51 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 51 E C 0.898 177.519 176.600 0.035 0.000 1.007 51 E CA 0.906 57.325 56.400 0.032 0.000 0.845 51 E CB -0.094 29.621 29.700 0.025 0.000 0.766 51 E HN 0.157 nan 8.360 nan 0.000 0.507 52 N N 0.506 119.228 118.700 0.037 0.000 2.214 52 N HA 0.234 4.974 4.740 -0.000 0.000 0.214 52 N C -0.517 175.020 175.510 0.045 0.000 1.132 52 N CA 0.131 53.201 53.050 0.034 0.000 0.856 52 N CB 0.712 39.215 38.487 0.027 0.000 1.020 52 N HN 0.228 nan 8.380 nan 0.000 0.509 53 I N 2.162 122.768 120.570 0.060 0.000 2.330 53 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 53 I C -0.534 175.645 176.117 0.102 0.000 1.025 53 I CA -0.534 60.814 61.300 0.080 0.000 1.197 53 I CB 1.105 39.153 38.000 0.080 0.000 1.358 53 I HN -0.254 nan 8.210 nan 0.000 0.467 54 I N 7.136 127.792 120.570 0.143 0.000 2.312 54 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 54 I C -0.011 176.263 176.117 0.261 0.000 1.008 54 I CA -0.511 60.918 61.300 0.215 0.000 1.226 54 I CB 1.042 39.223 38.000 0.302 0.000 1.371 54 I HN 0.334 nan 8.210 nan 0.000 0.468 55 I N 5.005 125.658 120.570 0.138 0.000 2.336 55 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 55 I C 0.095 176.146 176.117 -0.110 0.000 0.991 55 I CA -0.450 60.891 61.300 0.069 0.000 1.227 55 I CB 1.377 39.441 38.000 0.106 0.000 1.366 55 I HN 0.531 nan 8.210 nan 0.000 0.466 56 E N 3.951 123.959 120.200 -0.319 0.000 2.393 56 E HA 0.634 4.984 4.350 -0.000 0.000 0.273 56 E C -0.877 175.399 176.600 -0.540 0.000 0.918 56 E CA -0.526 55.568 56.400 -0.511 0.000 0.773 56 E CB 2.078 31.202 29.700 -0.961 0.000 1.275 56 E HN 0.728 nan 8.360 nan 0.000 0.451 57 T N -0.586 113.673 114.554 -0.491 0.000 2.932 57 T HA 0.805 5.155 4.350 -0.000 0.000 0.289 57 T C -0.270 174.239 174.700 -0.320 0.000 1.039 57 T CA -0.353 61.431 62.100 -0.526 0.000 1.024 57 T CB 1.020 69.601 68.868 -0.478 0.000 1.090 57 T HN 0.622 nan 8.240 nan 0.000 0.496 58 V N -0.777 118.992 119.914 -0.242 0.000 3.102 58 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 58 V C -2.384 173.639 176.094 -0.118 0.000 1.135 58 V CA -2.581 59.640 62.300 -0.132 0.000 1.022 58 V CB 1.288 33.078 31.823 -0.056 0.000 1.056 58 V HN 0.591 nan 8.190 nan 0.000 0.436 59 P HA 0.130 nan 4.420 nan 0.000 0.211 59 P C 0.640 177.865 177.300 -0.125 0.000 1.179 59 P CA 2.055 65.018 63.100 -0.229 0.000 0.910 59 P CB -0.021 31.598 31.700 -0.134 0.000 0.785 60 G N -2.615 106.327 108.800 0.237 0.000 2.818 60 G HA2 0.342 4.302 3.960 -0.000 0.000 0.286 60 G HA3 0.342 4.302 3.960 -0.000 0.000 0.286 60 G C 0.594 175.695 174.900 0.335 0.000 1.364 60 G CA -0.164 45.256 45.100 0.534 0.000 0.938 60 G HN -0.144 nan 8.290 nan 0.000 0.490 61 S N -0.679 115.212 115.700 0.317 0.000 2.419 61 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 61 S C 1.755 176.469 174.600 0.190 0.000 1.016 61 S CA 0.998 59.314 58.200 0.194 0.000 0.974 61 S CB -0.309 62.977 63.200 0.144 0.000 0.786 61 S HN 0.451 nan 8.310 nan 0.000 0.492 62 F N 2.162 122.183 119.950 0.119 0.000 2.293 62 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 62 F C 1.840 177.705 175.800 0.109 0.000 1.086 62 F CA 1.099 59.157 58.000 0.097 0.000 1.375 62 F CB 0.028 39.086 39.000 0.097 0.000 1.045 62 F HN 0.102 nan 8.300 nan 0.000 0.516 63 E N 0.082 120.450 120.200 0.280 0.000 2.481 63 E HA -0.002 4.347 4.350 -0.000 0.000 0.195 63 E C 2.106 178.765 176.600 0.099 0.000 1.047 63 E CA 0.161 56.679 56.400 0.198 0.000 0.867 63 E CB -0.173 29.643 29.700 0.194 0.000 0.858 63 E HN 0.428 nan 8.360 nan 0.000 0.513 64 L N 0.759 122.020 121.223 0.062 0.000 1.994 64 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 64 L C -0.678 176.207 176.870 0.024 0.000 1.071 64 L CA 1.469 56.325 54.840 0.027 0.000 0.745 64 L CB -1.230 40.835 42.059 0.011 0.000 0.892 64 L HN 0.170 nan 8.230 nan 0.000 0.431 65 P HA -0.238 nan 4.420 nan 0.000 0.214 65 P C 1.335 178.693 177.300 0.097 0.000 1.163 65 P CA 1.503 64.618 63.100 0.026 0.000 0.883 65 P CB -0.123 31.558 31.700 -0.032 0.000 0.788 66 Y N 0.460 120.740 120.300 -0.033 0.000 2.314 66 Y HA 0.028 4.578 4.550 -0.000 0.000 0.293 66 Y C 2.408 178.323 175.900 0.025 0.000 1.129 66 Y CA 1.490 59.589 58.100 -0.001 0.000 1.201 66 Y CB -1.145 37.318 38.460 0.005 0.000 0.999 66 Y HN -0.147 nan 8.280 nan 0.000 0.541 67 G N -1.059 107.738 108.800 -0.005 0.000 2.440 67 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 67 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 67 G C 1.906 176.793 174.900 -0.022 0.000 1.154 67 G CA 1.136 46.195 45.100 -0.067 0.000 0.767 67 G HN 0.420 nan 8.290 nan 0.000 0.552 68 S N 0.141 115.859 115.700 0.031 0.000 2.356 68 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 68 S C 2.137 176.760 174.600 0.038 0.000 1.032 68 S CA 1.557 59.811 58.200 0.090 0.000 1.005 68 S CB -0.223 63.014 63.200 0.062 0.000 0.867 68 S HN 0.531 nan 8.310 nan 0.000 0.449 69 K N 1.043 121.426 120.400 -0.029 0.000 2.026 69 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 69 K C 2.006 178.538 176.600 -0.114 0.000 1.048 69 K CA 1.099 57.349 56.287 -0.062 0.000 0.929 69 K CB -0.264 32.220 32.500 -0.027 0.000 0.713 69 K HN 0.276 nan 8.250 nan 0.000 0.439 70 L N 0.238 121.323 121.223 -0.230 0.000 2.083 70 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 70 L C 2.462 179.336 176.870 0.007 0.000 1.083 70 L CA 0.759 55.485 54.840 -0.189 0.000 0.752 70 L CB -0.494 41.379 42.059 -0.309 0.000 0.899 70 L HN 0.213 nan 8.230 nan 0.000 0.433 71 F N 0.512 120.380 119.950 -0.136 0.000 2.102 71 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 71 F C 2.312 178.071 175.800 -0.068 0.000 1.105 71 F CA 1.373 59.319 58.000 -0.089 0.000 1.239 71 F CB -0.623 38.330 39.000 -0.079 0.000 0.991 71 F HN -0.238 nan 8.300 nan 0.000 0.474 72 V N 0.596 120.443 119.914 -0.113 0.000 2.295 72 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 72 V C 2.497 178.520 176.094 -0.118 0.000 1.049 72 V CA 2.123 64.302 62.300 -0.203 0.000 1.024 72 V CB -0.637 31.104 31.823 -0.138 0.000 0.648 72 V HN 0.224 nan 8.190 nan 0.000 0.447 73 E N 0.120 120.282 120.200 -0.063 0.000 2.077 73 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 73 E C 2.179 178.762 176.600 -0.027 0.000 0.989 73 E CA 1.219 57.594 56.400 -0.041 0.000 0.800 73 E CB -0.342 29.339 29.700 -0.032 0.000 0.746 73 E HN 0.572 nan 8.360 nan 0.000 0.452 74 K N 0.557 120.954 120.400 -0.004 0.000 2.057 74 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 74 K C 2.016 178.618 176.600 0.004 0.000 1.049 74 K CA 1.086 57.386 56.287 0.023 0.000 0.931 74 K CB 0.156 32.706 32.500 0.084 0.000 0.714 74 K HN -0.015 nan 8.250 nan 0.000 0.440 75 Q N 0.679 120.454 119.800 -0.040 0.000 2.167 75 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 75 Q C 1.863 177.825 176.000 -0.064 0.000 0.970 75 Q CA 1.235 56.991 55.803 -0.078 0.000 0.855 75 Q CB 0.032 28.641 28.738 -0.215 0.000 0.911 75 Q HN 0.348 nan 8.270 nan 0.000 0.438 76 K N 0.294 120.656 120.400 -0.062 0.000 2.057 76 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 76 K C 2.127 178.711 176.600 -0.026 0.000 1.050 76 K CA 0.765 57.025 56.287 -0.045 0.000 0.935 76 K CB -0.034 32.441 32.500 -0.042 0.000 0.715 76 K HN 0.072 nan 8.250 nan 0.000 0.439 77 R N 0.317 120.806 120.500 -0.018 0.000 2.189 77 R HA -0.058 4.281 4.340 -0.000 0.000 0.223 77 R C 1.693 177.990 176.300 -0.004 0.000 1.092 77 R CA 0.592 56.687 56.100 -0.008 0.000 0.989 77 R CB -0.037 30.261 30.300 -0.003 0.000 0.876 77 R HN 0.040 nan 8.270 nan 0.000 0.457 78 L N -0.651 120.569 121.223 -0.005 0.000 2.492 78 L HA 0.155 4.495 4.340 -0.000 0.000 0.223 78 L C 1.251 178.118 176.870 -0.005 0.000 1.132 78 L CA 1.234 56.074 54.840 -0.000 0.000 0.850 78 L CB -0.229 41.834 42.059 0.007 0.000 0.966 78 L HN 0.428 nan 8.230 nan 0.000 0.454 79 G N -0.009 108.784 108.800 -0.012 0.000 2.147 79 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 79 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 79 G C 0.592 175.482 174.900 -0.017 0.000 1.005 79 G CA 0.248 45.340 45.100 -0.013 0.000 0.713 79 G HN 0.391 nan 8.290 nan 0.000 0.515 80 K N 0.754 121.139 120.400 -0.024 0.000 2.842 80 K HA 0.326 4.646 4.320 -0.000 0.000 0.176 80 K C -2.855 173.711 176.600 -0.057 0.000 1.080 80 K CA -1.731 54.538 56.287 -0.030 0.000 0.954 80 K CB 2.177 34.667 32.500 -0.017 0.000 1.203 80 K HN 0.126 nan 8.250 nan 0.000 0.611 81 P HA 0.068 nan 4.420 nan 0.000 0.271 81 P C -0.324 176.914 177.300 -0.104 0.000 1.218 81 P CA -0.219 62.830 63.100 -0.086 0.000 0.780 81 P CB 0.699 32.361 31.700 -0.064 0.000 0.901 82 L N 2.744 123.874 121.223 -0.154 0.000 2.371 82 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 82 L C 1.245 178.048 176.870 -0.111 0.000 1.124 82 L CA 0.052 54.796 54.840 -0.160 0.000 0.816 82 L CB 0.417 42.318 42.059 -0.264 0.000 1.129 82 L HN 0.371 nan 8.230 nan 0.000 0.448 83 D N 1.425 121.776 120.400 -0.083 0.000 2.301 83 D HA 0.205 4.845 4.640 -0.000 0.000 0.206 83 D C 0.379 176.639 176.300 -0.068 0.000 0.979 83 D CA 0.597 54.559 54.000 -0.064 0.000 0.874 83 D CB 0.979 41.752 40.800 -0.045 0.000 0.968 83 D HN 0.592 nan 8.370 nan 0.000 0.510 84 A N 0.194 122.972 122.820 -0.070 0.000 2.599 84 A HA 0.676 4.996 4.320 -0.000 0.000 0.290 84 A C -1.733 175.816 177.584 -0.059 0.000 1.101 84 A CA -0.594 51.405 52.037 -0.063 0.000 0.674 84 A CB 1.682 20.653 19.000 -0.049 0.000 1.277 84 A HN 0.059 nan 8.150 nan 0.000 0.419 85 I N 0.162 120.707 120.570 -0.041 0.000 2.686 85 I HA 0.640 4.809 4.170 -0.000 0.000 0.295 85 I C -1.745 174.379 176.117 0.011 0.000 1.114 85 I CA -1.084 60.211 61.300 -0.009 0.000 1.038 85 I CB 1.799 39.787 38.000 -0.020 0.000 1.238 85 I HN 0.544 nan 8.210 nan 0.000 0.420 86 I N 8.402 129.000 120.570 0.047 0.000 2.428 86 I HA 0.361 4.531 4.170 -0.000 0.000 0.279 86 I C -2.453 173.667 176.117 0.005 0.000 1.040 86 I CA -1.814 59.495 61.300 0.016 0.000 1.171 86 I CB 1.189 39.238 38.000 0.082 0.000 1.312 86 I HN 0.279 nan 8.210 nan 0.000 0.470 87 P HA 0.321 nan 4.420 nan 0.000 0.282 87 P C -0.528 176.664 177.300 -0.180 0.000 1.274 87 P CA 0.067 63.125 63.100 -0.070 0.000 0.770 87 P CB 0.615 32.274 31.700 -0.069 0.000 0.867 88 I N 3.174 123.702 120.570 -0.070 0.000 2.362 88 I HA 0.637 4.807 4.170 -0.000 0.000 0.289 88 I C 0.674 176.788 176.117 -0.006 0.000 0.994 88 I CA -0.199 61.056 61.300 -0.074 0.000 1.158 88 I CB 2.016 40.084 38.000 0.113 0.000 1.315 88 I HN 0.369 nan 8.210 nan 0.000 0.451 89 G N 4.829 113.586 108.800 -0.072 0.000 2.659 89 G HA2 0.650 4.610 3.960 -0.000 0.000 0.296 89 G HA3 0.650 4.610 3.960 -0.000 0.000 0.296 89 G C -1.662 173.264 174.900 0.043 0.000 1.369 89 G CA -0.411 44.699 45.100 0.018 0.000 0.937 89 G HN 0.272 nan 8.290 nan 0.000 0.485 90 V N 1.866 121.849 119.914 0.115 0.000 2.376 90 V HA 0.468 4.588 4.120 -0.000 0.000 0.287 90 V C -0.355 175.836 176.094 0.162 0.000 1.015 90 V CA -0.481 61.896 62.300 0.130 0.000 0.834 90 V CB 1.131 33.032 31.823 0.129 0.000 1.001 90 V HN 0.576 nan 8.190 nan 0.000 0.428 91 L N 6.179 127.512 121.223 0.185 0.000 2.325 91 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 91 L C -0.784 176.328 176.870 0.403 0.000 1.004 91 L CA -0.451 54.557 54.840 0.280 0.000 0.823 91 L CB 1.748 43.934 42.059 0.212 0.000 1.236 91 L HN 0.394 nan 8.230 nan 0.000 0.415 92 I N 2.697 123.429 120.570 0.269 0.000 2.441 92 I HA 0.293 4.463 4.170 -0.000 0.000 0.295 92 I C 0.161 176.172 176.117 -0.178 0.000 0.994 92 I CA -1.106 60.212 61.300 0.030 0.000 1.144 92 I CB 1.614 39.612 38.000 -0.003 0.000 1.314 92 I HN 0.460 nan 8.210 nan 0.000 0.445 93 K N 4.084 124.023 120.400 -0.769 0.000 2.436 93 K HA 0.333 4.653 4.320 -0.000 0.000 0.282 93 K C 0.339 176.769 176.600 -0.284 0.000 1.044 93 K CA 0.275 56.047 56.287 -0.858 0.000 1.028 93 K CB 0.422 32.344 32.500 -0.963 0.000 0.919 93 K HN 0.829 nan 8.250 nan 0.000 0.474 94 G N 1.621 110.354 108.800 -0.110 0.000 2.773 94 G HA2 0.111 4.071 3.960 -0.000 0.000 0.186 94 G HA3 0.111 4.071 3.960 -0.000 0.000 0.186 94 G C 0.159 175.036 174.900 -0.037 0.000 1.411 94 G CA -0.292 44.779 45.100 -0.048 0.000 1.054 94 G HN 0.593 nan 8.290 nan 0.000 0.579 95 S N -0.815 114.877 115.700 -0.013 0.000 2.470 95 S HA 0.111 4.581 4.470 -0.000 0.000 0.222 95 S C 1.501 176.114 174.600 0.022 0.000 1.024 95 S CA 0.965 59.161 58.200 -0.006 0.000 0.931 95 S CB -0.062 63.132 63.200 -0.011 0.000 0.791 95 S HN 0.917 nan 8.310 nan 0.000 0.513 96 T N -0.401 114.182 114.554 0.048 0.000 2.888 96 T HA 0.381 4.731 4.350 -0.000 0.000 0.283 96 T C 0.830 175.611 174.700 0.136 0.000 1.013 96 T CA -0.614 61.537 62.100 0.085 0.000 0.938 96 T CB 0.333 69.253 68.868 0.087 0.000 1.298 96 T HN -0.142 nan 8.240 nan 0.000 0.580 97 M N 0.401 120.111 119.600 0.183 0.000 2.495 97 M HA 0.110 4.590 4.480 -0.000 0.000 0.237 97 M C 1.773 178.240 176.300 0.277 0.000 1.131 97 M CA 0.294 55.722 55.300 0.213 0.000 1.032 97 M CB -1.836 30.951 32.600 0.313 0.000 1.513 97 M HN 0.796 nan 8.290 nan 0.000 0.488 98 H N 0.078 119.257 119.070 0.181 0.000 2.319 98 H HA -0.246 4.310 4.556 -0.000 0.000 0.297 98 H C 1.874 177.296 175.328 0.157 0.000 1.097 98 H CA 2.118 58.261 56.048 0.158 0.000 1.285 98 H CB -0.222 29.581 29.762 0.068 0.000 1.368 98 H HN 0.350 nan 8.280 nan 0.000 0.495 99 F N 1.865 121.845 119.950 0.050 0.000 2.065 99 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 99 F C 2.342 178.094 175.800 -0.079 0.000 1.112 99 F CA 2.192 60.183 58.000 -0.015 0.000 1.212 99 F CB -0.303 38.705 39.000 0.013 0.000 0.975 99 F HN 0.158 nan 8.300 nan 0.000 0.476 100 E N -0.666 119.463 120.200 -0.118 0.000 2.058 100 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 100 E C 1.974 178.311 176.600 -0.439 0.000 0.997 100 E CA 2.138 58.317 56.400 -0.369 0.000 0.801 100 E CB -0.588 28.845 29.700 -0.446 0.000 0.746 100 E HN 0.611 nan 8.360 nan 0.000 0.450 101 Y N -0.404 119.837 120.300 -0.098 0.000 2.337 101 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 101 Y C 1.957 177.814 175.900 -0.071 0.000 1.123 101 Y CA 0.273 58.331 58.100 -0.071 0.000 1.201 101 Y CB -0.055 38.379 38.460 -0.044 0.000 1.011 101 Y HN 0.051 nan 8.280 nan 0.000 0.545 102 I N -1.135 119.401 120.570 -0.056 0.000 2.163 102 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 102 I C 2.326 178.413 176.117 -0.050 0.000 1.081 102 I CA 1.025 62.309 61.300 -0.027 0.000 1.353 102 I CB -1.422 36.470 38.000 -0.181 0.000 1.054 102 I HN 0.279 nan 8.210 nan 0.000 0.407 103 C N 0.843 120.009 119.300 -0.223 0.000 2.413 103 C HA -0.227 4.233 4.460 -0.000 0.000 0.277 103 C C 2.700 177.647 174.990 -0.071 0.000 1.228 103 C CA 1.349 60.237 59.018 -0.216 0.000 1.731 103 C CB -0.972 26.473 27.740 -0.492 0.000 2.042 103 C HN 0.542 nan 8.230 nan 0.000 0.468 104 D N 1.028 121.389 120.400 -0.065 0.000 2.087 104 D HA -0.128 4.512 4.640 -0.000 0.000 0.192 104 D C 2.311 178.701 176.300 0.149 0.000 0.993 104 D CA 2.416 56.446 54.000 0.050 0.000 0.828 104 D CB -0.214 40.605 40.800 0.032 0.000 0.968 104 D HN 0.574 nan 8.370 nan 0.000 0.448 105 S N -1.546 114.215 115.700 0.100 0.000 2.406 105 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 105 S C 2.093 176.702 174.600 0.016 0.000 1.020 105 S CA 1.472 59.715 58.200 0.071 0.000 0.965 105 S CB -0.754 62.495 63.200 0.081 0.000 0.798 105 S HN 0.216 nan 8.310 nan 0.000 0.488 106 T N 2.631 117.187 114.554 0.003 0.000 2.674 106 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 106 T C 2.027 176.772 174.700 0.075 0.000 1.039 106 T CA 2.012 64.109 62.100 -0.006 0.000 1.150 106 T CB -1.103 67.779 68.868 0.023 0.000 0.864 106 T HN 0.583 nan 8.240 nan 0.000 0.427 107 T N 1.000 115.611 114.554 0.095 0.000 2.684 107 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 107 T C 1.780 176.405 174.700 -0.125 0.000 1.036 107 T CA 1.690 63.777 62.100 -0.021 0.000 1.148 107 T CB -0.539 68.184 68.868 -0.242 0.000 0.863 107 T HN 0.528 nan 8.240 nan 0.000 0.436 108 H N 0.565 119.593 119.070 -0.069 0.000 2.353 108 H HA -0.004 4.552 4.556 -0.000 0.000 0.300 108 H C 2.715 178.022 175.328 -0.035 0.000 1.090 108 H CA 1.280 57.292 56.048 -0.060 0.000 1.327 108 H CB 0.010 29.741 29.762 -0.052 0.000 1.383 108 H HN 0.124 nan 8.280 nan 0.000 0.508 109 Q N 0.281 120.130 119.800 0.081 0.000 2.119 109 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 109 Q C 2.490 178.516 176.000 0.044 0.000 0.972 109 Q CA 0.870 56.696 55.803 0.038 0.000 0.847 109 Q CB -0.194 28.532 28.738 -0.021 0.000 0.903 109 Q HN 0.504 nan 8.270 nan 0.000 0.433 110 L N -0.127 121.125 121.223 0.048 0.000 2.083 110 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 110 L C 2.444 179.346 176.870 0.053 0.000 1.083 110 L CA 1.015 55.895 54.840 0.067 0.000 0.752 110 L CB -0.476 41.672 42.059 0.148 0.000 0.899 110 L HN 0.258 nan 8.230 nan 0.000 0.433 111 M N 0.492 120.103 119.600 0.019 0.000 2.067 111 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 111 M C 2.142 178.532 176.300 0.149 0.000 1.069 111 M CA 1.908 57.224 55.300 0.027 0.000 1.117 111 M CB -0.364 32.199 32.600 -0.063 0.000 1.334 111 M HN -0.097 nan 8.290 nan 0.000 0.407 112 K N -0.575 119.907 120.400 0.136 0.000 2.209 112 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 112 K C 1.804 178.536 176.600 0.220 0.000 1.048 112 K CA 1.109 57.511 56.287 0.191 0.000 0.940 112 K CB -0.357 32.197 32.500 0.089 0.000 0.729 112 K HN 0.260 nan 8.250 nan 0.000 0.451 113 L N 1.690 122.986 121.223 0.123 0.000 2.191 113 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 113 L C 1.582 178.472 176.870 0.034 0.000 1.103 113 L CA 1.387 56.272 54.840 0.076 0.000 0.769 113 L CB -0.438 41.648 42.059 0.046 0.000 0.908 113 L HN 0.240 nan 8.230 nan 0.000 0.438 114 N N -0.746 117.949 118.700 -0.010 0.000 2.094 114 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 114 N C 1.767 177.103 175.510 -0.289 0.000 1.023 114 N CA 1.883 54.803 53.050 -0.218 0.000 0.857 114 N CB -0.307 37.923 38.487 -0.428 0.000 1.013 114 N HN 0.349 nan 8.380 nan 0.000 0.426 115 F N 1.287 121.218 119.950 -0.031 0.000 2.335 115 F HA 0.109 4.636 4.527 -0.000 0.000 0.296 115 F C 2.398 178.185 175.800 -0.022 0.000 1.091 115 F CA 0.351 58.332 58.000 -0.031 0.000 1.399 115 F CB -0.189 38.792 39.000 -0.031 0.000 1.067 115 F HN -0.038 nan 8.300 nan 0.000 0.520 116 E N 0.377 120.674 120.200 0.161 0.000 2.076 116 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 116 E C 2.085 178.711 176.600 0.043 0.000 0.979 116 E CA 0.872 57.327 56.400 0.091 0.000 0.807 116 E CB -0.116 29.634 29.700 0.083 0.000 0.761 116 E HN 0.373 nan 8.360 nan 0.000 0.454 117 L N -0.859 120.374 121.223 0.016 0.000 2.375 117 L HA 0.159 4.498 4.340 -0.000 0.000 0.215 117 L C 1.481 178.328 176.870 -0.037 0.000 1.108 117 L CA 0.459 55.290 54.840 -0.015 0.000 0.830 117 L CB 0.005 42.046 42.059 -0.029 0.000 0.959 117 L HN 0.322 nan 8.230 nan 0.000 0.457 118 G N 1.691 110.459 108.800 -0.053 0.000 2.153 118 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 118 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 118 G C 0.188 175.031 174.900 -0.095 0.000 0.994 118 G CA 0.648 45.705 45.100 -0.073 0.000 0.698 118 G HN 0.485 nan 8.290 nan 0.000 0.521 119 I N -3.563 116.943 120.570 -0.106 0.000 2.828 119 I HA 0.735 4.905 4.170 -0.000 0.000 0.302 119 I C -2.710 173.333 176.117 -0.124 0.000 1.101 119 I CA -3.452 57.785 61.300 -0.105 0.000 1.031 119 I CB 2.038 39.984 38.000 -0.089 0.000 1.231 119 I HN -0.180 nan 8.210 nan 0.000 0.427 120 P HA 0.105 nan 4.420 nan 0.000 0.263 120 P C -0.737 176.515 177.300 -0.081 0.000 1.195 120 P CA 0.007 63.041 63.100 -0.110 0.000 0.762 120 P CB 0.649 32.300 31.700 -0.083 0.000 0.799 121 V N 6.022 125.890 119.914 -0.077 0.000 2.313 121 V HA 0.228 4.348 4.120 -0.000 0.000 0.278 121 V C 0.323 176.399 176.094 -0.030 0.000 1.017 121 V CA -0.613 61.661 62.300 -0.044 0.000 0.823 121 V CB 0.937 32.744 31.823 -0.028 0.000 1.010 121 V HN 0.391 nan 8.190 nan 0.000 0.443 122 I N 4.812 125.360 120.570 -0.037 0.000 2.371 122 I HA 0.221 4.390 4.170 -0.000 0.000 0.290 122 I C 0.084 176.119 176.117 -0.137 0.000 1.028 122 I CA -0.363 60.908 61.300 -0.048 0.000 1.345 122 I CB 0.775 38.763 38.000 -0.020 0.000 1.407 122 I HN 0.533 nan 8.210 nan 0.000 0.501 123 F N 6.058 125.840 119.950 -0.279 0.000 2.512 123 F HA 0.352 4.879 4.527 -0.000 0.000 0.350 123 F C 1.149 176.474 175.800 -0.791 0.000 1.212 123 F CA -0.392 57.389 58.000 -0.365 0.000 1.099 123 F CB 0.237 39.107 39.000 -0.215 0.000 1.238 123 F HN 0.534 nan 8.300 nan 0.000 0.600 124 G N 5.420 113.425 108.800 -1.325 0.000 3.820 124 G HA2 0.363 4.323 3.960 -0.000 0.000 0.293 124 G HA3 0.363 4.323 3.960 -0.000 0.000 0.293 124 G C -0.812 173.240 174.900 -1.413 0.000 1.152 124 G CA -0.165 43.645 45.100 -2.150 0.000 0.921 124 G HN 0.393 nan 8.290 nan 0.000 0.544 125 V N 1.826 120.891 119.914 -1.415 0.000 2.347 125 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 125 V C 0.220 176.092 176.094 -0.370 0.000 1.021 125 V CA -0.699 61.117 62.300 -0.807 0.000 0.847 125 V CB 1.511 32.855 31.823 -0.798 0.000 0.990 125 V HN 0.214 nan 8.190 nan 0.000 0.444 126 L N 5.137 126.340 121.223 -0.032 0.000 2.331 126 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 126 L C 0.633 177.590 176.870 0.145 0.000 1.106 126 L CA 0.004 54.913 54.840 0.115 0.000 0.824 126 L CB 1.362 43.500 42.059 0.132 0.000 1.142 126 L HN 0.795 nan 8.230 nan 0.000 0.443 127 T N -0.557 114.122 114.554 0.208 0.000 3.250 127 T HA 0.438 4.788 4.350 -0.000 0.000 0.391 127 T C -0.244 174.684 174.700 0.380 0.000 1.502 127 T CA -0.690 61.604 62.100 0.324 0.000 1.320 127 T CB 0.088 69.092 68.868 0.227 0.000 1.102 127 T HN 0.439 nan 8.240 nan 0.000 0.610 128 C N 1.995 121.472 119.300 0.294 0.000 2.407 128 C HA 0.585 5.045 4.460 -0.000 0.000 0.366 128 C C 1.805 176.728 174.990 -0.111 0.000 1.213 128 C CA -0.881 58.192 59.018 0.093 0.000 2.011 128 C CB 0.852 28.617 27.740 0.040 0.000 2.306 128 C HN 0.902 nan 8.230 nan 0.000 0.527 129 L N 0.643 121.788 121.223 -0.131 0.000 2.470 129 L HA 0.156 4.496 4.340 -0.000 0.000 0.219 129 L C 1.139 177.913 176.870 -0.162 0.000 1.071 129 L CA 0.738 55.444 54.840 -0.225 0.000 0.850 129 L CB -0.310 41.661 42.059 -0.146 0.000 1.040 129 L HN 0.914 nan 8.230 nan 0.000 0.475 130 T N -5.735 108.762 114.554 -0.094 0.000 2.916 130 T HA 0.267 4.617 4.350 -0.000 0.000 0.292 130 T C 0.272 174.947 174.700 -0.042 0.000 1.064 130 T CA -0.755 61.306 62.100 -0.065 0.000 1.011 130 T CB 2.034 70.874 68.868 -0.047 0.000 1.152 130 T HN -0.169 nan 8.240 nan 0.000 0.510 131 D N 0.216 120.598 120.400 -0.030 0.000 2.117 131 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 131 D C 1.790 178.081 176.300 -0.015 0.000 0.987 131 D CA 0.960 54.952 54.000 -0.013 0.000 0.829 131 D CB -0.065 40.731 40.800 -0.006 0.000 0.961 131 D HN 0.739 nan 8.370 nan 0.000 0.460 132 E N 1.183 121.371 120.200 -0.020 0.000 2.085 132 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 132 E C 1.875 178.458 176.600 -0.028 0.000 0.994 132 E CA 1.115 57.503 56.400 -0.021 0.000 0.801 132 E CB 0.009 29.698 29.700 -0.019 0.000 0.743 132 E HN 0.401 nan 8.360 nan 0.000 0.453 133 Q N -0.240 119.542 119.800 -0.030 0.000 2.084 133 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 133 Q C 2.193 178.159 176.000 -0.056 0.000 0.978 133 Q CA 1.659 57.440 55.803 -0.038 0.000 0.844 133 Q CB -0.182 28.540 28.738 -0.027 0.000 0.898 133 Q HN 0.336 nan 8.270 nan 0.000 0.426 134 A N 1.140 123.938 122.820 -0.036 0.000 1.873 134 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 134 A C 1.820 179.371 177.584 -0.055 0.000 1.186 134 A CA 1.439 53.455 52.037 -0.036 0.000 0.616 134 A CB -0.407 18.597 19.000 0.008 0.000 0.823 134 A HN 0.320 nan 8.150 nan 0.000 0.442 135 E N -0.258 119.918 120.200 -0.039 0.000 2.085 135 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 135 E C 2.266 178.831 176.600 -0.058 0.000 0.994 135 E CA 1.004 57.381 56.400 -0.039 0.000 0.801 135 E CB -0.272 29.414 29.700 -0.023 0.000 0.743 135 E HN 0.623 nan 8.360 nan 0.000 0.453 136 A N 1.075 123.856 122.820 -0.065 0.000 1.930 136 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 136 A C 1.963 179.470 177.584 -0.128 0.000 1.175 136 A CA 1.112 53.106 52.037 -0.072 0.000 0.627 136 A CB -0.216 18.752 19.000 -0.053 0.000 0.815 136 A HN 0.041 nan 8.150 nan 0.000 0.443 137 R N -0.810 119.564 120.500 -0.209 0.000 2.310 137 R HA 0.254 4.594 4.340 -0.000 0.000 0.202 137 R C 1.399 177.495 176.300 -0.340 0.000 0.933 137 R CA 0.576 56.420 56.100 -0.427 0.000 1.054 137 R CB -0.007 29.866 30.300 -0.712 0.000 0.985 137 R HN 0.445 nan 8.270 nan 0.000 0.489 138 A N -0.229 122.480 122.820 -0.185 0.000 2.390 138 A HA 0.341 4.661 4.320 -0.000 0.000 0.232 138 A C 1.233 178.764 177.584 -0.088 0.000 1.233 138 A CA 0.364 52.322 52.037 -0.131 0.000 0.907 138 A CB 0.278 19.232 19.000 -0.076 0.000 0.967 138 A HN 0.297 nan 8.150 nan 0.000 0.512 139 G N -0.610 108.144 108.800 -0.077 0.000 2.147 139 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 139 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 139 G C 0.637 175.523 174.900 -0.024 0.000 1.005 139 G CA 0.530 45.609 45.100 -0.034 0.000 0.713 139 G HN 0.459 nan 8.290 nan 0.000 0.515 140 L N -0.206 120.999 121.223 -0.031 0.000 2.529 140 L HA 0.304 4.643 4.340 -0.000 0.000 0.223 140 L C 0.945 177.806 176.870 -0.015 0.000 1.113 140 L CA 0.064 54.891 54.840 -0.020 0.000 0.861 140 L CB 0.017 42.063 42.059 -0.021 0.000 1.012 140 L HN 0.188 nan 8.230 nan 0.000 0.461 141 I N 0.361 120.921 120.570 -0.016 0.000 2.315 141 I HA 0.038 4.208 4.170 -0.000 0.000 0.291 141 I C 1.309 177.424 176.117 -0.003 0.000 1.006 141 I CA 0.195 61.489 61.300 -0.010 0.000 1.265 141 I CB 1.239 39.232 38.000 -0.012 0.000 1.387 141 I HN 0.185 nan 8.210 nan 0.000 0.475 142 E N 5.239 125.438 120.200 -0.001 0.000 2.055 142 E HA -0.218 4.132 4.350 -0.000 0.000 0.209 142 E C 1.470 178.075 176.600 0.007 0.000 1.036 142 E CA 2.070 58.471 56.400 0.002 0.000 0.849 142 E CB 0.092 29.792 29.700 0.001 0.000 0.767 142 E HN 0.884 nan 8.360 nan 0.000 0.461 143 G N 0.152 108.957 108.800 0.008 0.000 3.707 143 G HA2 0.104 4.064 3.960 -0.000 0.000 0.286 143 G HA3 0.104 4.064 3.960 -0.000 0.000 0.286 143 G C -0.254 174.656 174.900 0.018 0.000 1.112 143 G CA -0.408 44.700 45.100 0.012 0.000 0.861 143 G HN -0.014 nan 8.290 nan 0.000 0.534 144 K N 0.875 121.285 120.400 0.018 0.000 2.413 144 K HA 0.564 4.884 4.320 -0.000 0.000 0.257 144 K C 0.771 177.390 176.600 0.032 0.000 0.946 144 K CA -0.616 55.684 56.287 0.021 0.000 0.823 144 K CB 0.978 33.483 32.500 0.009 0.000 1.109 144 K HN 0.148 nan 8.250 nan 0.000 0.427 145 M N 1.366 121.002 119.600 0.061 0.000 7.319 145 M HA -0.371 4.109 4.480 -0.000 0.000 0.104 145 M C 0.023 176.419 176.300 0.161 0.000 0.480 145 M CA 1.548 56.912 55.300 0.107 0.000 1.311 145 M CB -1.406 31.219 32.600 0.041 0.000 0.421 145 M HN 0.966 nan 8.290 nan 0.000 0.263 146 H N -0.424 118.675 119.070 0.049 0.000 2.948 146 H HA 0.457 5.013 4.556 -0.000 0.000 0.315 146 H C -1.420 173.935 175.328 0.045 0.000 1.360 146 H CA -0.927 55.137 56.048 0.025 0.000 1.125 146 H CB 0.892 30.653 29.762 -0.001 0.000 1.844 146 H HN 0.663 nan 8.280 nan 0.000 0.529 147 N N 0.783 119.513 118.700 0.049 0.000 2.405 147 N HA 0.026 4.766 4.740 -0.000 0.000 0.260 147 N C 0.645 176.090 175.510 -0.108 0.000 1.152 147 N CA 0.216 53.227 53.050 -0.065 0.000 0.948 147 N CB -0.191 38.269 38.487 -0.046 0.000 1.111 147 N HN 0.561 nan 8.380 nan 0.000 0.485 148 H N 2.098 120.844 119.070 -0.541 0.000 2.489 148 H HA -0.077 4.479 4.556 -0.000 0.000 0.293 148 H C 1.554 176.053 175.328 -1.381 0.000 1.066 148 H CA 0.805 56.361 56.048 -0.820 0.000 1.305 148 H CB 0.437 29.722 29.762 -0.795 0.000 1.386 148 H HN 0.700 nan 8.280 nan 0.000 0.551 149 G N 1.144 109.368 108.800 -0.959 0.000 2.469 149 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 149 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 149 G C 1.455 176.221 174.900 -0.224 0.000 1.150 149 G CA 0.828 45.581 45.100 -0.578 0.000 0.763 149 G HN 0.465 nan 8.290 nan 0.000 0.561 150 E N 0.583 120.690 120.200 -0.154 0.000 2.058 150 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 150 E C 2.209 178.820 176.600 0.017 0.000 0.997 150 E CA 1.179 57.568 56.400 -0.019 0.000 0.801 150 E CB -0.123 29.578 29.700 0.002 0.000 0.746 150 E HN 0.333 nan 8.360 nan 0.000 0.450 151 D N 0.052 120.406 120.400 -0.076 0.000 2.123 151 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 151 D C 1.655 178.048 176.300 0.154 0.000 0.992 151 D CA 0.832 54.833 54.000 0.002 0.000 0.833 151 D CB -0.354 40.404 40.800 -0.070 0.000 0.954 151 D HN 0.345 nan 8.370 nan 0.000 0.455 152 W N 1.358 122.708 121.300 0.083 0.000 2.402 152 W HA 0.102 4.762 4.660 -0.000 0.000 0.286 152 W C 2.478 179.031 176.519 0.056 0.000 1.221 152 W CA 0.730 58.113 57.345 0.064 0.000 1.257 152 W CB -1.448 28.049 29.460 0.063 0.000 1.120 152 W HN 0.021 nan 8.180 nan 0.000 0.551 153 G N 0.568 109.531 108.800 0.272 0.000 2.404 153 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.215 153 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.215 153 G C 1.832 176.832 174.900 0.166 0.000 1.174 153 G CA 1.882 47.106 45.100 0.207 0.000 0.780 153 G HN 0.228 nan 8.290 nan 0.000 0.537 154 A N 1.201 124.139 122.820 0.196 0.000 1.902 154 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 154 A C 2.817 180.330 177.584 -0.118 0.000 1.181 154 A CA 2.359 54.451 52.037 0.092 0.000 0.623 154 A CB -0.821 18.338 19.000 0.266 0.000 0.818 154 A HN 0.798 nan 8.150 nan 0.000 0.443 155 A N -0.095 122.728 122.820 0.005 0.000 1.877 155 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 155 A C 2.538 180.068 177.584 -0.090 0.000 1.186 155 A CA 2.221 54.239 52.037 -0.030 0.000 0.620 155 A CB -1.123 17.929 19.000 0.087 0.000 0.822 155 A HN 1.108 nan 8.150 nan 0.000 0.443 156 A N -0.521 122.281 122.820 -0.031 0.000 1.883 156 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 156 A C 2.255 179.768 177.584 -0.118 0.000 1.186 156 A CA 2.022 54.032 52.037 -0.045 0.000 0.624 156 A CB -1.041 17.968 19.000 0.015 0.000 0.822 156 A HN 0.438 nan 8.150 nan 0.000 0.444 157 V N 0.017 119.823 119.914 -0.180 0.000 2.295 157 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 157 V C 2.555 178.411 176.094 -0.398 0.000 1.049 157 V CA 2.346 64.493 62.300 -0.255 0.000 1.024 157 V CB -0.795 30.820 31.823 -0.347 0.000 0.648 157 V HN 0.806 nan 8.190 nan 0.000 0.447 158 E N -0.221 119.596 120.200 -0.638 0.000 2.051 158 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 158 E C 2.266 178.568 176.600 -0.496 0.000 0.991 158 E CA 1.512 57.319 56.400 -0.990 0.000 0.799 158 E CB -0.104 28.909 29.700 -1.146 0.000 0.748 158 E HN 0.360 nan 8.360 nan 0.000 0.449 159 M N 0.193 119.636 119.600 -0.262 0.000 2.296 159 M HA -0.053 4.426 4.480 -0.000 0.000 0.265 159 M C 2.188 178.469 176.300 -0.032 0.000 1.064 159 M CA 1.195 56.454 55.300 -0.068 0.000 1.109 159 M CB -0.698 31.874 32.600 -0.046 0.000 1.396 159 M HN 0.241 nan 8.290 nan 0.000 0.430 160 A N -1.179 121.584 122.820 -0.094 0.000 2.208 160 A HA 0.042 4.362 4.320 -0.000 0.000 0.209 160 A C 2.032 179.587 177.584 -0.049 0.000 1.161 160 A CA 1.224 53.226 52.037 -0.059 0.000 0.782 160 A CB -0.315 18.645 19.000 -0.066 0.000 0.816 160 A HN 0.436 nan 8.150 nan 0.000 0.477 161 T N -1.652 112.847 114.554 -0.092 0.000 3.125 161 T HA 0.075 4.425 4.350 -0.000 0.000 0.252 161 T C 1.828 176.475 174.700 -0.089 0.000 0.981 161 T CA 0.673 62.732 62.100 -0.070 0.000 1.069 161 T CB 0.026 68.859 68.868 -0.058 0.000 1.091 161 T HN 0.446 nan 8.240 nan 0.000 0.460 162 K N 0.749 121.016 120.400 -0.223 0.000 2.113 162 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 162 K C 0.671 176.984 176.600 -0.479 0.000 1.047 162 K CA 1.657 57.696 56.287 -0.413 0.000 0.928 162 K CB -0.206 31.837 32.500 -0.760 0.000 0.716 162 K HN 0.343 nan 8.250 nan 0.000 0.446 163 F N 0.905 120.836 119.950 -0.032 0.000 2.639 163 F HA 0.212 4.739 4.527 -0.000 0.000 0.300 163 F C 0.478 176.266 175.800 -0.021 0.000 1.109 163 F CA -1.116 56.869 58.000 -0.024 0.000 1.335 163 F CB -0.054 38.924 39.000 -0.038 0.000 1.014 163 F HN -0.096 nan 8.300 nan 0.000 0.537 164 N N 0.000 118.753 118.700 0.088 0.000 1.763 164 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 164 N CA 0.000 53.083 53.050 0.055 0.000 0.885 164 N CB 0.000 38.501 38.487 0.024 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667