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 3dtd_1_D DATA FIRST_RESID 42 DATA SEQUENCE SLTETYGLWS INcGIQEGKK VcFMHRQEVN DQNRVVVAMS VVLNADGVVS DATA SEQUENCE GNLTVPFGIL VSKPVRLQVD EGKAVIETGI RTcVPAGcIV PIVFDKNYVA DATA SEQUENCE ALRAGKHLKL AMTIAAPGEP PLNDLFVQLN GFSNALNRLI ALQKE 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.600 174.600 0.000 0.000 1.055 42 S CA 0.000 58.204 58.200 0.006 0.000 1.107 42 S CB 0.000 63.207 63.200 0.012 0.000 0.593 43 L N 3.338 124.558 121.223 -0.005 0.000 2.397 43 L HA 0.452 4.792 4.340 -0.000 0.000 0.271 43 L C 0.957 177.818 176.870 -0.015 0.000 1.148 43 L CA 0.573 55.408 54.840 -0.009 0.000 0.825 43 L CB 0.777 42.829 42.059 -0.012 0.000 1.117 43 L HN 0.635 nan 8.230 nan 0.000 0.456 44 T N 3.653 118.199 114.554 -0.013 0.000 2.799 44 T HA 0.191 4.541 4.350 -0.000 0.000 0.296 44 T C 0.137 174.813 174.700 -0.040 0.000 0.947 44 T CA -0.365 61.724 62.100 -0.018 0.000 1.141 44 T CB -0.015 68.853 68.868 -0.001 0.000 0.891 44 T HN 0.420 nan 8.240 nan 0.000 0.533 45 E N 2.036 122.213 120.200 -0.039 0.000 2.231 45 E HA 0.405 4.755 4.350 -0.000 0.000 0.277 45 E C -0.415 176.109 176.600 -0.127 0.000 0.999 45 E CA -0.709 55.642 56.400 -0.082 0.000 0.827 45 E CB 1.174 30.896 29.700 0.036 0.000 1.101 45 E HN 0.435 nan 8.360 nan 0.000 0.393 46 T N 2.333 116.703 114.554 -0.306 0.000 2.812 46 T HA 0.371 4.721 4.350 -0.000 0.000 0.282 46 T C -1.173 173.243 174.700 -0.472 0.000 0.990 46 T CA -0.595 61.359 62.100 -0.243 0.000 0.960 46 T CB 0.264 69.038 68.868 -0.157 0.000 0.948 46 T HN 0.291 nan 8.240 nan 0.000 0.438 47 Y N 1.997 122.318 120.300 0.034 0.000 2.526 47 Y HA 0.505 5.055 4.550 -0.000 0.000 0.328 47 Y C 1.198 177.162 175.900 0.107 0.000 0.995 47 Y CA -0.191 57.939 58.100 0.050 0.000 1.304 47 Y CB 1.213 39.688 38.460 0.024 0.000 1.096 47 Y HN 1.018 nan 8.280 nan 0.000 0.499 48 G N 1.754 110.655 108.800 0.168 0.000 2.620 48 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.315 48 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.315 48 G C 0.757 175.743 174.900 0.143 0.000 1.179 48 G CA 0.858 46.053 45.100 0.158 0.000 0.971 48 G HN 0.569 nan 8.290 nan 0.000 0.544 49 L N -0.519 120.831 121.223 0.211 0.000 2.585 49 L HA 0.359 4.699 4.340 -0.000 0.000 0.226 49 L C 0.707 177.574 176.870 -0.005 0.000 1.113 49 L CA -0.314 54.583 54.840 0.094 0.000 0.876 49 L CB 0.122 42.228 42.059 0.078 0.000 1.072 49 L HN 0.331 nan 8.230 nan 0.000 0.468 50 W N -0.142 121.179 121.300 0.034 0.000 2.449 50 W HA 0.404 5.064 4.660 -0.000 0.000 0.331 50 W C 0.313 176.789 176.519 -0.071 0.000 1.119 50 W CA -0.099 57.239 57.345 -0.012 0.000 1.240 50 W CB 1.412 30.880 29.460 0.014 0.000 1.251 50 W HN -0.258 nan 8.180 nan 0.000 0.576 51 S N 2.557 118.223 115.700 -0.057 0.000 2.568 51 S HA 0.702 5.172 4.470 -0.000 0.000 0.302 51 S C -0.902 173.563 174.600 -0.224 0.000 1.082 51 S CA -0.734 57.324 58.200 -0.238 0.000 1.009 51 S CB 1.191 64.069 63.200 -0.538 0.000 1.069 51 S HN 0.246 nan 8.310 nan 0.000 0.500 52 I N 2.480 123.000 120.570 -0.084 0.000 2.466 52 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 52 I C -0.951 175.091 176.117 -0.126 0.000 1.026 52 I CA -0.524 60.736 61.300 -0.067 0.000 1.078 52 I CB 1.909 39.931 38.000 0.037 0.000 1.249 52 I HN 0.547 nan 8.210 nan 0.000 0.429 53 N N 4.476 122.966 118.700 -0.350 0.000 2.238 53 N HA 0.588 5.328 4.740 -0.000 0.000 0.302 53 N C -1.522 173.724 175.510 -0.441 0.000 1.072 53 N CA -0.415 52.396 53.050 -0.397 0.000 0.792 53 N CB 2.098 40.323 38.487 -0.436 0.000 1.425 53 N HN 0.419 nan 8.380 nan 0.000 0.478 54 c N 1.215 119.720 118.600 -0.159 0.000 2.382 54 c HA 0.939 5.509 4.570 -0.000 0.000 0.327 54 c C 0.601 174.717 174.090 0.043 0.000 1.250 54 c CA -0.612 55.696 56.329 -0.036 0.000 1.707 54 c CB 0.379 42.883 42.510 -0.010 0.000 2.272 54 c HN 0.801 nan 8.230 nan 0.000 0.506 55 G N 1.954 110.824 108.800 0.116 0.000 2.706 55 G HA2 0.663 4.623 3.960 -0.000 0.000 0.297 55 G HA3 0.663 4.623 3.960 -0.000 0.000 0.297 55 G C -1.160 173.798 174.900 0.095 0.000 1.403 55 G CA -0.562 44.609 45.100 0.119 0.000 0.954 55 G HN 0.708 nan 8.290 nan 0.000 0.500 56 I N 1.114 121.723 120.570 0.065 0.000 2.452 56 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 56 I C 0.194 176.337 176.117 0.043 0.000 1.079 56 I CA 0.180 61.509 61.300 0.048 0.000 1.387 56 I CB 0.909 38.929 38.000 0.034 0.000 1.404 56 I HN 0.240 nan 8.210 nan 0.000 0.522 57 Q N 5.346 125.169 119.800 0.039 0.000 2.290 57 Q HA 0.289 4.629 4.340 -0.000 0.000 0.269 57 Q C -0.667 175.344 176.000 0.018 0.000 1.016 57 Q CA -0.768 55.051 55.803 0.026 0.000 0.754 57 Q CB 1.850 30.603 28.738 0.024 0.000 1.247 57 Q HN 0.474 nan 8.270 nan 0.000 0.451 58 E N 1.251 121.459 120.200 0.012 0.000 2.360 58 E HA -0.305 4.045 4.350 -0.000 0.000 0.238 58 E C 0.563 177.169 176.600 0.011 0.000 1.186 58 E CA 1.420 57.825 56.400 0.009 0.000 0.719 58 E CB -1.348 28.355 29.700 0.006 0.000 1.236 58 E HN 1.126 nan 8.360 nan 0.000 0.386 59 G N -1.118 107.690 108.800 0.013 0.000 2.953 59 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.201 59 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.201 59 G C 0.095 175.004 174.900 0.016 0.000 1.501 59 G CA -0.025 45.082 45.100 0.013 0.000 1.094 59 G HN 0.496 nan 8.290 nan 0.000 0.555 60 K N 1.006 121.417 120.400 0.018 0.000 2.211 60 K HA 0.778 5.098 4.320 -0.000 0.000 0.237 60 K C -0.437 176.181 176.600 0.030 0.000 1.002 60 K CA -0.940 55.360 56.287 0.022 0.000 0.885 60 K CB 2.142 34.654 32.500 0.019 0.000 1.136 60 K HN 0.220 nan 8.250 nan 0.000 0.448 61 K N 1.208 121.627 120.400 0.032 0.000 2.276 61 K HA 0.189 4.509 4.320 -0.000 0.000 0.283 61 K C -1.267 175.366 176.600 0.055 0.000 1.044 61 K CA -0.543 55.770 56.287 0.044 0.000 0.944 61 K CB 1.402 33.923 32.500 0.036 0.000 1.012 61 K HN 0.442 nan 8.250 nan 0.000 0.472 62 V N 5.569 125.532 119.914 0.082 0.000 2.495 62 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 62 V C -1.071 175.123 176.094 0.166 0.000 1.031 62 V CA -0.645 61.720 62.300 0.109 0.000 0.871 62 V CB 1.245 33.131 31.823 0.105 0.000 0.988 62 V HN 0.903 nan 8.190 nan 0.000 0.432 63 c N 7.744 126.426 118.600 0.137 0.000 2.329 63 c HA 0.763 5.333 4.570 -0.000 0.000 0.329 63 c C -0.255 173.951 174.090 0.193 0.000 1.275 63 c CA -0.921 55.469 56.329 0.101 0.000 1.726 63 c CB -0.022 42.501 42.510 0.022 0.000 2.291 63 c HN 0.821 nan 8.230 nan 0.000 0.514 64 F N 0.917 120.924 119.950 0.095 0.000 2.561 64 F HA 0.798 5.325 4.527 -0.000 0.000 0.321 64 F C -0.571 175.360 175.800 0.218 0.000 1.065 64 F CA -1.475 56.604 58.000 0.132 0.000 0.934 64 F CB 1.196 40.268 39.000 0.120 0.000 1.215 64 F HN 0.416 nan 8.300 nan 0.000 0.471 65 M N 3.704 123.533 119.600 0.381 0.000 2.167 65 M HA 0.428 4.908 4.480 -0.000 0.000 0.333 65 M C -1.535 175.150 176.300 0.642 0.000 1.030 65 M CA -0.374 55.125 55.300 0.332 0.000 0.963 65 M CB 1.077 33.741 32.600 0.108 0.000 1.589 65 M HN 1.042 nan 8.290 nan 0.000 0.431 66 H N 1.666 121.026 119.070 0.485 0.000 2.980 66 H HA 0.863 5.419 4.556 -0.000 0.000 0.367 66 H C -1.525 173.676 175.328 -0.212 0.000 1.206 66 H CA -1.213 54.999 56.048 0.274 0.000 1.126 66 H CB 1.482 31.417 29.762 0.287 0.000 1.838 66 H HN 0.629 nan 8.280 nan 0.000 0.552 67 R N 1.372 121.616 120.500 -0.427 0.000 2.535 67 R HA 0.343 4.683 4.340 -0.000 0.000 0.274 67 R C -1.751 174.368 176.300 -0.302 0.000 1.090 67 R CA -0.426 55.257 56.100 -0.695 0.000 0.930 67 R CB 1.977 31.302 30.300 -1.626 0.000 1.223 67 R HN 0.847 nan 8.270 nan 0.000 0.441 68 Q N 2.220 121.902 119.800 -0.197 0.000 2.309 68 Q HA 0.401 4.741 4.340 -0.000 0.000 0.264 68 Q C -0.839 175.079 176.000 -0.138 0.000 1.008 68 Q CA -1.101 54.628 55.803 -0.123 0.000 0.853 68 Q CB 2.358 31.060 28.738 -0.060 0.000 1.314 68 Q HN 0.467 nan 8.270 nan 0.000 0.448 69 E N 1.774 121.893 120.200 -0.134 0.000 2.171 69 E HA 0.394 4.744 4.350 -0.000 0.000 0.271 69 E C -0.671 175.853 176.600 -0.126 0.000 0.916 69 E CA -0.522 55.792 56.400 -0.143 0.000 0.774 69 E CB 2.045 31.616 29.700 -0.216 0.000 1.128 69 E HN 0.446 nan 8.360 nan 0.000 0.403 70 V N 0.046 119.900 119.914 -0.099 0.000 3.019 70 V HA 0.576 4.696 4.120 -0.000 0.000 0.317 70 V C 0.091 176.141 176.094 -0.074 0.000 1.094 70 V CA -1.056 61.199 62.300 -0.076 0.000 1.000 70 V CB 1.692 33.486 31.823 -0.047 0.000 1.060 70 V HN 0.678 nan 8.190 nan 0.000 0.443 71 N N 0.928 119.593 118.700 -0.058 0.000 2.514 71 N HA 0.227 4.967 4.740 -0.000 0.000 0.299 71 N C 0.466 175.964 175.510 -0.019 0.000 1.292 71 N CA 0.104 53.129 53.050 -0.042 0.000 0.963 71 N CB -0.169 38.295 38.487 -0.038 0.000 1.124 71 N HN 0.792 nan 8.380 nan 0.000 0.580 72 D N -1.987 118.408 120.400 -0.008 0.000 2.312 72 D HA -0.117 4.523 4.640 -0.000 0.000 0.211 72 D C 0.896 177.195 176.300 -0.002 0.000 0.964 72 D CA 1.071 55.071 54.000 0.000 0.000 0.877 72 D CB -0.327 40.477 40.800 0.006 0.000 0.924 72 D HN 0.510 nan 8.370 nan 0.000 0.515 73 Q N -0.442 119.355 119.800 -0.005 0.000 2.365 73 Q HA 0.158 4.498 4.340 -0.000 0.000 0.203 73 Q C -0.169 175.827 176.000 -0.007 0.000 0.929 73 Q CA 0.038 55.838 55.803 -0.004 0.000 0.948 73 Q CB -0.258 28.478 28.738 -0.003 0.000 1.043 73 Q HN 0.215 nan 8.270 nan 0.000 0.505 74 N N 0.480 119.174 118.700 -0.011 0.000 2.725 74 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 74 N C -1.139 174.361 175.510 -0.017 0.000 1.103 74 N CA 0.900 53.942 53.050 -0.014 0.000 0.707 74 N CB -0.384 38.098 38.487 -0.008 0.000 1.043 74 N HN 0.402 nan 8.380 nan 0.000 0.553 75 R N -1.766 118.721 120.500 -0.021 0.000 2.532 75 R HA 0.670 5.010 4.340 -0.000 0.000 0.295 75 R C -0.528 175.748 176.300 -0.040 0.000 0.968 75 R CA -0.926 55.160 56.100 -0.023 0.000 0.916 75 R CB 1.196 31.488 30.300 -0.014 0.000 1.124 75 R HN -0.073 nan 8.270 nan 0.000 0.463 76 V N 4.011 123.899 119.914 -0.044 0.000 2.479 76 V HA -0.011 4.109 4.120 -0.000 0.000 0.281 76 V C 0.904 176.950 176.094 -0.080 0.000 1.031 76 V CA -0.063 62.199 62.300 -0.064 0.000 1.038 76 V CB 1.113 32.901 31.823 -0.059 0.000 0.981 76 V HN 0.796 nan 8.190 nan 0.000 0.478 77 V N 4.958 124.812 119.914 -0.101 0.000 2.788 77 V HA 0.211 4.331 4.120 -0.000 0.000 0.241 77 V C 0.465 176.482 176.094 -0.130 0.000 1.083 77 V CA 0.717 62.948 62.300 -0.114 0.000 1.103 77 V CB 1.157 32.905 31.823 -0.125 0.000 0.800 77 V HN 0.574 nan 8.190 nan 0.000 0.476 78 V N -0.209 119.624 119.914 -0.134 0.000 2.841 78 V HA 0.910 5.030 4.120 -0.000 0.000 0.310 78 V C -1.306 174.729 176.094 -0.098 0.000 1.090 78 V CA 0.047 62.275 62.300 -0.119 0.000 0.930 78 V CB 1.723 33.467 31.823 -0.132 0.000 1.014 78 V HN 0.349 nan 8.190 nan 0.000 0.425 79 A N 6.789 129.569 122.820 -0.067 0.000 2.498 79 A HA 0.960 5.280 4.320 -0.000 0.000 0.298 79 A C -0.998 176.594 177.584 0.012 0.000 1.075 79 A CA -0.673 51.338 52.037 -0.043 0.000 0.714 79 A CB 2.051 21.027 19.000 -0.039 0.000 1.299 79 A HN 1.397 nan 8.150 nan 0.000 0.407 80 M N 1.641 121.268 119.600 0.045 0.000 2.326 80 M HA 0.624 5.104 4.480 -0.000 0.000 0.292 80 M C -1.212 175.245 176.300 0.260 0.000 1.081 80 M CA -0.099 55.308 55.300 0.178 0.000 0.919 80 M CB 1.989 34.775 32.600 0.310 0.000 1.634 80 M HN 0.672 nan 8.290 nan 0.000 0.451 81 S N 3.291 119.155 115.700 0.275 0.000 2.532 81 S HA 0.864 5.334 4.470 -0.000 0.000 0.299 81 S C -1.749 173.041 174.600 0.317 0.000 1.105 81 S CA -0.538 57.857 58.200 0.325 0.000 1.018 81 S CB 1.773 65.060 63.200 0.146 0.000 1.021 81 S HN 0.611 nan 8.310 nan 0.000 0.483 82 V N 4.960 125.106 119.914 0.386 0.000 2.760 82 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 82 V C -0.492 175.744 176.094 0.236 0.000 1.077 82 V CA -0.534 61.944 62.300 0.298 0.000 0.910 82 V CB 2.092 34.123 31.823 0.346 0.000 1.008 82 V HN 0.826 nan 8.190 nan 0.000 0.424 83 V N 3.140 123.154 119.914 0.166 0.000 3.046 83 V HA 0.707 4.827 4.120 -0.000 0.000 0.316 83 V C -0.797 175.350 176.094 0.087 0.000 1.104 83 V CA -1.026 61.353 62.300 0.131 0.000 1.006 83 V CB 2.205 34.096 31.823 0.114 0.000 1.058 83 V HN 0.644 nan 8.190 nan 0.000 0.440 84 L N 3.148 124.408 121.223 0.062 0.000 2.265 84 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 84 L C 0.264 177.158 176.870 0.040 0.000 1.033 84 L CA -0.346 54.520 54.840 0.043 0.000 0.814 84 L CB 1.058 43.129 42.059 0.020 0.000 1.203 84 L HN 0.773 nan 8.230 nan 0.000 0.423 85 N N 1.822 120.542 118.700 0.035 0.000 2.347 85 N HA 0.111 4.851 4.740 -0.000 0.000 0.253 85 N C 0.898 176.421 175.510 0.021 0.000 1.274 85 N CA 0.210 53.276 53.050 0.026 0.000 0.941 85 N CB 1.053 39.551 38.487 0.019 0.000 1.200 85 N HN 0.688 nan 8.380 nan 0.000 0.514 86 A N 0.407 123.237 122.820 0.017 0.000 2.024 86 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 86 A C 1.140 178.731 177.584 0.012 0.000 1.164 86 A CA 1.805 53.851 52.037 0.014 0.000 0.643 86 A CB -0.359 18.648 19.000 0.012 0.000 0.806 86 A HN 0.788 nan 8.150 nan 0.000 0.451 87 D N -1.946 118.461 120.400 0.012 0.000 2.342 87 D HA 0.280 4.920 4.640 -0.000 0.000 0.221 87 D C 0.877 177.187 176.300 0.015 0.000 1.101 87 D CA 0.562 54.569 54.000 0.012 0.000 0.837 87 D CB -0.687 40.119 40.800 0.010 0.000 0.938 87 D HN 0.814 nan 8.370 nan 0.000 0.508 88 G N 0.201 109.012 108.800 0.018 0.000 2.291 88 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.271 88 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.271 88 G C -0.242 174.678 174.900 0.033 0.000 1.099 88 G CA 0.060 45.173 45.100 0.022 0.000 0.919 88 G HN 0.325 nan 8.290 nan 0.000 0.496 89 V N 0.268 120.203 119.914 0.035 0.000 2.398 89 V HA 0.531 4.651 4.120 -0.000 0.000 0.286 89 V C 0.777 176.909 176.094 0.063 0.000 1.026 89 V CA -0.917 61.410 62.300 0.045 0.000 0.868 89 V CB 1.972 33.811 31.823 0.026 0.000 0.982 89 V HN 0.314 nan 8.190 nan 0.000 0.443 90 V N 5.456 125.434 119.914 0.106 0.000 2.389 90 V HA 0.570 4.690 4.120 -0.000 0.000 0.264 90 V C 0.412 176.589 176.094 0.140 0.000 1.049 90 V CA 0.245 62.645 62.300 0.167 0.000 0.932 90 V CB 0.787 32.773 31.823 0.272 0.000 1.011 90 V HN 1.101 nan 8.190 nan 0.000 0.475 91 S N 3.419 119.169 115.700 0.082 0.000 2.671 91 S HA 1.024 5.494 4.470 -0.000 0.000 0.277 91 S C -0.286 174.323 174.600 0.015 0.000 1.165 91 S CA -0.022 58.155 58.200 -0.038 0.000 0.822 91 S CB 2.411 65.573 63.200 -0.062 0.000 1.150 91 S HN 1.357 nan 8.310 nan 0.000 0.479 92 G N 0.665 109.439 108.800 -0.044 0.000 2.452 92 G HA2 0.335 4.295 3.960 -0.000 0.000 0.224 92 G HA3 0.335 4.295 3.960 -0.000 0.000 0.224 92 G C -2.295 172.594 174.900 -0.018 0.000 1.208 92 G CA -0.691 44.416 45.100 0.012 0.000 0.946 92 G HN 0.804 nan 8.290 nan 0.000 0.481 93 N N -0.267 118.449 118.700 0.028 0.000 2.235 93 N HA 0.591 5.331 4.740 -0.000 0.000 0.293 93 N C -1.660 173.881 175.510 0.052 0.000 1.083 93 N CA -0.413 52.642 53.050 0.008 0.000 0.801 93 N CB 2.661 41.136 38.487 -0.020 0.000 1.559 93 N HN 0.583 nan 8.380 nan 0.000 0.472 94 L N 1.242 122.485 121.223 0.033 0.000 2.307 94 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 94 L C -0.393 176.474 176.870 -0.005 0.000 1.023 94 L CA 0.002 54.869 54.840 0.046 0.000 0.810 94 L CB 1.354 43.451 42.059 0.064 0.000 1.231 94 L HN 0.444 nan 8.230 nan 0.000 0.423 95 T N 5.314 119.854 114.554 -0.022 0.000 2.749 95 T HA 0.586 4.936 4.350 -0.000 0.000 0.287 95 T C -0.185 174.461 174.700 -0.090 0.000 0.970 95 T CA -0.370 61.687 62.100 -0.071 0.000 0.980 95 T CB 0.982 69.797 68.868 -0.088 0.000 0.924 95 T HN 0.574 nan 8.240 nan 0.000 0.456 96 V N 1.993 121.841 119.914 -0.111 0.000 3.096 96 V HA 0.802 4.922 4.120 -0.000 0.000 0.319 96 V C -2.821 173.161 176.094 -0.186 0.000 1.103 96 V CA -3.173 59.059 62.300 -0.113 0.000 1.016 96 V CB 1.121 32.905 31.823 -0.065 0.000 1.090 96 V HN 0.468 nan 8.190 nan 0.000 0.449 97 P HA 0.281 nan 4.420 nan 0.000 0.271 97 P C -0.676 176.521 177.300 -0.172 0.000 1.244 97 P CA -0.141 62.844 63.100 -0.191 0.000 0.793 97 P CB 0.126 31.779 31.700 -0.077 0.000 0.984 98 F N -0.197 119.744 119.950 -0.015 0.000 2.485 98 F HA 0.369 4.896 4.527 -0.000 0.000 0.327 98 F C 2.017 177.812 175.800 -0.010 0.000 1.203 98 F CA 1.310 59.303 58.000 -0.012 0.000 1.295 98 F CB -0.824 38.169 39.000 -0.012 0.000 1.191 98 F HN 0.639 nan 8.300 nan 0.000 0.588 99 G N 1.008 109.940 108.800 0.220 0.000 2.157 99 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 99 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 99 G C -0.183 174.759 174.900 0.071 0.000 0.979 99 G CA -0.391 44.774 45.100 0.109 0.000 0.650 99 G HN 0.350 nan 8.290 nan 0.000 0.529 100 I N 0.933 121.545 120.570 0.069 0.000 2.395 100 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 100 I C 0.802 176.941 176.117 0.037 0.000 1.023 100 I CA -1.605 59.719 61.300 0.041 0.000 1.350 100 I CB 1.162 39.177 38.000 0.025 0.000 1.409 100 I HN 0.091 nan 8.210 nan 0.000 0.507 101 L N 7.722 128.962 121.223 0.028 0.000 2.597 101 L HA 0.039 4.379 4.340 -0.000 0.000 0.271 101 L C 0.977 177.859 176.870 0.020 0.000 1.157 101 L CA 0.770 55.624 54.840 0.023 0.000 0.928 101 L CB 0.673 42.743 42.059 0.019 0.000 1.216 101 L HN 0.479 nan 8.230 nan 0.000 0.481 102 V N 3.389 123.316 119.914 0.021 0.000 2.667 102 V HA -0.159 3.961 4.120 -0.000 0.000 0.252 102 V C 2.031 178.132 176.094 0.012 0.000 1.065 102 V CA 1.800 64.111 62.300 0.018 0.000 1.083 102 V CB -0.082 31.754 31.823 0.021 0.000 0.692 102 V HN 1.063 nan 8.190 nan 0.000 0.468 103 S N -1.496 114.211 115.700 0.011 0.000 2.496 103 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 103 S C 0.855 175.460 174.600 0.008 0.000 0.996 103 S CA 0.195 58.400 58.200 0.008 0.000 0.927 103 S CB -0.040 63.165 63.200 0.008 0.000 0.774 103 S HN 0.526 nan 8.310 nan 0.000 0.524 104 K N 2.319 122.725 120.400 0.010 0.000 2.130 104 K HA 0.487 4.807 4.320 -0.000 0.000 0.268 104 K C -2.892 173.715 176.600 0.011 0.000 0.983 104 K CA -2.298 53.995 56.287 0.011 0.000 0.893 104 K CB 0.867 33.375 32.500 0.013 0.000 1.066 104 K HN 0.097 nan 8.250 nan 0.000 0.450 105 P HA 0.095 nan 4.420 nan 0.000 0.274 105 P C -0.855 176.454 177.300 0.016 0.000 1.246 105 P CA -0.567 62.540 63.100 0.011 0.000 0.795 105 P CB 0.568 32.276 31.700 0.012 0.000 1.006 106 V N 2.192 122.115 119.914 0.014 0.000 2.350 106 V HA 0.338 4.457 4.120 -0.000 0.000 0.276 106 V C 0.623 176.737 176.094 0.033 0.000 1.028 106 V CA -0.471 61.843 62.300 0.022 0.000 0.860 106 V CB 0.575 32.408 31.823 0.016 0.000 0.990 106 V HN 0.438 nan 8.190 nan 0.000 0.453 107 R N 4.238 124.766 120.500 0.047 0.000 2.312 107 R HA 0.647 4.987 4.340 -0.000 0.000 0.311 107 R C -1.509 174.847 176.300 0.093 0.000 1.004 107 R CA -0.661 55.477 56.100 0.064 0.000 0.902 107 R CB 0.984 31.320 30.300 0.061 0.000 1.073 107 R HN 0.564 nan 8.270 nan 0.000 0.457 108 L N 3.541 124.838 121.223 0.123 0.000 2.313 108 L HA 0.418 4.757 4.340 -0.000 0.000 0.283 108 L C -0.497 176.523 176.870 0.250 0.000 1.013 108 L CA -0.027 54.926 54.840 0.188 0.000 0.816 108 L CB 1.797 43.986 42.059 0.217 0.000 1.236 108 L HN 0.602 nan 8.230 nan 0.000 0.419 109 Q N 2.290 122.214 119.800 0.207 0.000 2.305 109 Q HA 0.521 4.861 4.340 -0.000 0.000 0.271 109 Q C -1.608 174.437 176.000 0.075 0.000 1.046 109 Q CA -0.730 55.160 55.803 0.146 0.000 0.798 109 Q CB 2.465 31.258 28.738 0.093 0.000 1.286 109 Q HN 0.411 nan 8.270 nan 0.000 0.435 110 V N 5.535 125.419 119.914 -0.049 0.000 2.387 110 V HA 0.073 4.193 4.120 -0.000 0.000 0.260 110 V C 0.510 176.556 176.094 -0.081 0.000 1.054 110 V CA 0.215 62.444 62.300 -0.119 0.000 0.967 110 V CB 0.136 31.778 31.823 -0.303 0.000 1.036 110 V HN 0.988 nan 8.190 nan 0.000 0.481 111 D N 4.088 124.469 120.400 -0.031 0.000 3.927 111 D HA -0.286 4.354 4.640 -0.000 0.000 0.142 111 D C 0.854 177.136 176.300 -0.030 0.000 0.830 111 D CA 2.102 56.078 54.000 -0.041 0.000 1.091 111 D CB -0.120 40.631 40.800 -0.083 0.000 0.495 111 D HN 0.804 nan 8.370 nan 0.000 0.489 112 E N 0.998 121.171 120.200 -0.045 0.000 2.734 112 E HA 0.398 4.748 4.350 -0.000 0.000 0.211 112 E C 0.691 177.269 176.600 -0.036 0.000 0.991 112 E CA 0.115 56.496 56.400 -0.031 0.000 1.065 112 E CB 0.941 30.622 29.700 -0.032 0.000 1.047 112 E HN 0.326 nan 8.360 nan 0.000 0.470 113 G N 0.729 109.496 108.800 -0.054 0.000 2.563 113 G HA2 0.047 4.007 3.960 -0.000 0.000 0.283 113 G HA3 0.047 4.007 3.960 -0.000 0.000 0.283 113 G C 0.748 175.619 174.900 -0.048 0.000 1.309 113 G CA -0.360 44.701 45.100 -0.064 0.000 1.022 113 G HN -0.056 nan 8.290 nan 0.000 0.501 114 K N -0.089 120.281 120.400 -0.050 0.000 2.404 114 K HA 0.155 4.475 4.320 -0.000 0.000 0.194 114 K C 1.227 177.818 176.600 -0.015 0.000 1.023 114 K CA 0.122 56.396 56.287 -0.022 0.000 1.094 114 K CB 0.489 32.979 32.500 -0.015 0.000 0.841 114 K HN 0.387 nan 8.250 nan 0.000 0.523 115 A N 2.131 124.900 122.820 -0.086 0.000 2.770 115 A HA 0.228 4.548 4.320 -0.000 0.000 0.292 115 A C -0.044 177.592 177.584 0.087 0.000 1.604 115 A CA -0.013 51.939 52.037 -0.142 0.000 1.271 115 A CB -0.427 18.221 19.000 -0.587 0.000 1.075 115 A HN -0.056 nan 8.150 nan 0.000 0.573 116 V N 4.659 124.717 119.914 0.240 0.000 2.444 116 V HA 0.400 4.520 4.120 -0.000 0.000 0.294 116 V C -0.058 176.196 176.094 0.266 0.000 1.022 116 V CA -0.308 62.145 62.300 0.255 0.000 0.850 116 V CB 1.526 33.425 31.823 0.127 0.000 0.992 116 V HN 0.718 nan 8.190 nan 0.000 0.426 117 I N 3.749 124.453 120.570 0.223 0.000 2.404 117 I HA 0.477 4.647 4.170 -0.000 0.000 0.293 117 I C -0.115 176.027 176.117 0.042 0.000 0.992 117 I CA -0.395 60.934 61.300 0.049 0.000 1.149 117 I CB 2.101 40.010 38.000 -0.152 0.000 1.315 117 I HN 0.624 nan 8.210 nan 0.000 0.446 118 E N 4.122 124.332 120.200 0.017 0.000 2.165 118 E HA 0.456 4.806 4.350 -0.000 0.000 0.266 118 E C -0.975 175.618 176.600 -0.012 0.000 0.889 118 E CA -0.225 56.183 56.400 0.013 0.000 0.756 118 E CB 1.977 31.689 29.700 0.021 0.000 1.131 118 E HN 0.579 nan 8.360 nan 0.000 0.411 119 T N 1.398 115.943 114.554 -0.015 0.000 2.669 119 T HA 0.842 5.192 4.350 -0.000 0.000 0.283 119 T C -0.698 173.991 174.700 -0.017 0.000 1.019 119 T CA -0.291 61.791 62.100 -0.030 0.000 1.039 119 T CB 1.627 70.458 68.868 -0.061 0.000 1.374 119 T HN 0.491 nan 8.240 nan 0.000 0.523 120 G N 0.264 109.050 108.800 -0.022 0.000 2.694 120 G HA2 0.646 4.606 3.960 -0.000 0.000 0.290 120 G HA3 0.646 4.606 3.960 -0.000 0.000 0.290 120 G C -1.113 173.778 174.900 -0.017 0.000 1.386 120 G CA -0.904 44.188 45.100 -0.013 0.000 0.872 120 G HN 0.870 nan 8.290 nan 0.000 0.475 121 I N 0.935 121.500 120.570 -0.009 0.000 2.598 121 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 121 I C 1.956 178.067 176.117 -0.010 0.000 1.140 121 I CA -0.126 61.169 61.300 -0.009 0.000 1.420 121 I CB 1.365 39.365 38.000 0.000 0.000 1.387 121 I HN 0.815 nan 8.210 nan 0.000 0.553 122 R N 3.769 124.260 120.500 -0.015 0.000 2.128 122 R HA 0.171 4.511 4.340 -0.000 0.000 0.211 122 R C 0.651 176.948 176.300 -0.006 0.000 1.067 122 R CA 0.435 56.527 56.100 -0.014 0.000 1.010 122 R CB 0.305 30.592 30.300 -0.022 0.000 0.922 122 R HN 0.611 nan 8.270 nan 0.000 0.457 123 T N -1.120 113.433 114.554 -0.002 0.000 2.749 123 T HA 0.473 4.823 4.350 -0.000 0.000 0.310 123 T C -1.838 172.874 174.700 0.020 0.000 1.496 123 T CA -0.732 61.374 62.100 0.010 0.000 1.006 123 T CB 1.559 70.430 68.868 0.005 0.000 1.457 123 T HN 0.280 nan 8.240 nan 0.000 0.497 124 c N 2.328 120.958 118.600 0.050 0.000 2.563 124 c HA 0.947 5.516 4.570 -0.000 0.000 0.314 124 c C 0.142 174.296 174.090 0.106 0.000 1.199 124 c CA -0.709 55.674 56.329 0.089 0.000 1.564 124 c CB 0.609 43.234 42.510 0.191 0.000 2.173 124 c HN 0.855 nan 8.230 nan 0.000 0.485 125 V N -0.168 119.811 119.914 0.107 0.000 3.155 125 V HA 0.649 4.769 4.120 -0.000 0.000 0.313 125 V C -2.417 173.795 176.094 0.197 0.000 1.162 125 V CA -1.903 60.458 62.300 0.101 0.000 1.048 125 V CB 0.787 32.629 31.823 0.032 0.000 1.092 125 V HN 0.533 nan 8.190 nan 0.000 0.447 126 P HA -0.106 nan 4.420 nan 0.000 0.217 126 P C 1.400 178.821 177.300 0.201 0.000 1.148 126 P CA 2.325 65.564 63.100 0.231 0.000 0.828 126 P CB -0.005 31.760 31.700 0.109 0.000 0.783 127 A N -1.508 121.338 122.820 0.044 0.000 2.119 127 A HA 0.394 4.714 4.320 -0.000 0.000 0.217 127 A C 1.247 178.682 177.584 -0.248 0.000 1.153 127 A CA 1.411 53.410 52.037 -0.062 0.000 0.692 127 A CB -0.811 18.152 19.000 -0.061 0.000 0.799 127 A HN 0.371 nan 8.150 nan 0.000 0.458 128 G N -2.734 105.834 108.800 -0.387 0.000 2.325 128 G HA2 0.162 4.122 3.960 -0.000 0.000 0.285 128 G HA3 0.162 4.122 3.960 -0.000 0.000 0.285 128 G C -0.832 173.847 174.900 -0.368 0.000 1.303 128 G CA -0.382 44.252 45.100 -0.777 0.000 0.970 128 G HN 0.530 nan 8.290 nan 0.000 0.490 129 c N 1.006 119.425 118.600 -0.302 0.000 2.330 129 c HA 0.667 5.237 4.570 -0.000 0.000 0.344 129 c C 0.519 174.558 174.090 -0.084 0.000 1.273 129 c CA -0.671 55.591 56.329 -0.111 0.000 1.879 129 c CB -0.255 42.222 42.510 -0.055 0.000 2.376 129 c HN 0.498 nan 8.230 nan 0.000 0.534 130 I N 4.288 124.829 120.570 -0.049 0.000 2.315 130 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 130 I C -0.044 176.053 176.117 -0.034 0.000 1.006 130 I CA -0.152 61.122 61.300 -0.044 0.000 1.265 130 I CB 0.942 38.918 38.000 -0.039 0.000 1.387 130 I HN 0.306 nan 8.210 nan 0.000 0.475 131 V N 8.928 128.823 119.914 -0.032 0.000 2.313 131 V HA 0.304 4.424 4.120 -0.000 0.000 0.278 131 V C -2.254 173.813 176.094 -0.044 0.000 1.017 131 V CA -1.727 60.554 62.300 -0.031 0.000 0.823 131 V CB 1.533 33.345 31.823 -0.019 0.000 1.010 131 V HN 0.568 nan 8.190 nan 0.000 0.443 132 P HA 0.413 nan 4.420 nan 0.000 0.276 132 P C -0.697 176.519 177.300 -0.139 0.000 1.230 132 P CA -0.013 63.036 63.100 -0.086 0.000 0.776 132 P CB 0.583 32.237 31.700 -0.076 0.000 0.888 133 I N -0.077 120.365 120.570 -0.213 0.000 2.582 133 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 133 I C -1.026 174.755 176.117 -0.560 0.000 1.066 133 I CA -1.227 59.822 61.300 -0.420 0.000 1.053 133 I CB 2.486 40.185 38.000 -0.502 0.000 1.241 133 I HN -0.078 nan 8.210 nan 0.000 0.421 134 V N 5.769 125.318 119.914 -0.609 0.000 2.531 134 V HA 0.489 4.609 4.120 -0.000 0.000 0.301 134 V C -0.788 174.992 176.094 -0.522 0.000 1.034 134 V CA -0.339 61.681 62.300 -0.467 0.000 0.865 134 V CB 1.710 33.404 31.823 -0.215 0.000 0.995 134 V HN 0.542 nan 8.190 nan 0.000 0.424 135 F N 3.175 123.094 119.950 -0.052 0.000 2.411 135 F HA 0.486 5.013 4.527 -0.000 0.000 0.352 135 F C 0.597 176.412 175.800 0.026 0.000 1.123 135 F CA -0.972 57.000 58.000 -0.048 0.000 1.044 135 F CB 1.377 40.404 39.000 0.044 0.000 1.135 135 F HN 0.666 nan 8.300 nan 0.000 0.461 136 D N 2.084 122.617 120.400 0.222 0.000 2.398 136 D HA 0.125 4.765 4.640 -0.000 0.000 0.247 136 D C 0.894 177.301 176.300 0.178 0.000 1.227 136 D CA -0.624 53.473 54.000 0.161 0.000 0.980 136 D CB 0.801 41.671 40.800 0.117 0.000 1.106 136 D HN 0.235 nan 8.370 nan 0.000 0.493 137 K N 0.725 121.195 120.400 0.116 0.000 2.113 137 K HA -0.200 4.119 4.320 -0.000 0.000 0.208 137 K C 1.477 178.124 176.600 0.079 0.000 1.047 137 K CA 1.577 57.917 56.287 0.088 0.000 0.928 137 K CB -0.763 31.771 32.500 0.057 0.000 0.716 137 K HN 0.544 nan 8.250 nan 0.000 0.446 138 N N -0.189 118.562 118.700 0.086 0.000 2.216 138 N HA -0.148 4.591 4.740 -0.000 0.000 0.183 138 N C 1.856 177.393 175.510 0.045 0.000 1.017 138 N CA 0.643 53.725 53.050 0.054 0.000 0.861 138 N CB -0.239 38.281 38.487 0.055 0.000 0.986 138 N HN 0.144 nan 8.380 nan 0.000 0.428 139 Y N 1.390 121.695 120.300 0.008 0.000 2.220 139 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 139 Y C 2.160 177.975 175.900 -0.142 0.000 1.129 139 Y CA 0.757 58.838 58.100 -0.032 0.000 1.161 139 Y CB -0.230 38.279 38.460 0.081 0.000 0.997 139 Y HN -0.176 nan 8.280 nan 0.000 0.522 140 V N -0.003 119.983 119.914 0.120 0.000 2.332 140 V HA -0.392 3.728 4.120 -0.000 0.000 0.248 140 V C 2.555 178.614 176.094 -0.059 0.000 1.055 140 V CA 1.934 64.251 62.300 0.027 0.000 1.038 140 V CB -1.463 30.434 31.823 0.122 0.000 0.651 140 V HN 0.530 nan 8.190 nan 0.000 0.450 141 A N -0.338 122.454 122.820 -0.047 0.000 1.933 141 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 141 A C 2.381 179.879 177.584 -0.142 0.000 1.175 141 A CA 1.964 53.959 52.037 -0.071 0.000 0.628 141 A CB -0.634 18.339 19.000 -0.045 0.000 0.814 141 A HN 0.583 nan 8.150 nan 0.000 0.444 142 A N -0.822 121.866 122.820 -0.220 0.000 1.929 142 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 142 A C 1.947 179.311 177.584 -0.366 0.000 1.176 142 A CA 1.416 53.270 52.037 -0.305 0.000 0.628 142 A CB -0.419 18.318 19.000 -0.438 0.000 0.816 142 A HN 0.370 nan 8.150 nan 0.000 0.444 143 L N -0.057 120.882 121.223 -0.472 0.000 2.083 143 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 143 L C 2.518 179.058 176.870 -0.549 0.000 1.083 143 L CA 1.583 56.008 54.840 -0.692 0.000 0.752 143 L CB -1.005 40.358 42.059 -1.159 0.000 0.899 143 L HN 0.367 nan 8.230 nan 0.000 0.433 144 R N -1.118 119.211 120.500 -0.284 0.000 2.096 144 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 144 R C 1.895 178.141 176.300 -0.091 0.000 1.127 144 R CA 1.302 57.350 56.100 -0.086 0.000 0.968 144 R CB -0.267 30.019 30.300 -0.023 0.000 0.861 144 R HN 0.355 nan 8.270 nan 0.000 0.440 145 A N 0.375 123.119 122.820 -0.126 0.000 2.238 145 A HA 0.218 4.538 4.320 -0.000 0.000 0.210 145 A C 0.990 178.511 177.584 -0.106 0.000 1.179 145 A CA 0.329 52.307 52.037 -0.098 0.000 0.827 145 A CB 0.228 19.171 19.000 -0.096 0.000 0.856 145 A HN 0.318 nan 8.150 nan 0.000 0.488 146 G N -1.096 107.617 108.800 -0.144 0.000 2.528 146 G HA2 0.444 4.404 3.960 -0.000 0.000 0.289 146 G HA3 0.444 4.404 3.960 -0.000 0.000 0.289 146 G C 0.413 175.274 174.900 -0.066 0.000 1.192 146 G CA -0.319 44.705 45.100 -0.127 0.000 0.921 146 G HN 0.229 nan 8.290 nan 0.000 0.512 147 K N -1.536 118.837 120.400 -0.044 0.000 2.306 147 K HA 0.167 4.487 4.320 -0.000 0.000 0.200 147 K C 0.242 176.982 176.600 0.235 0.000 1.083 147 K CA 0.348 56.645 56.287 0.016 0.000 0.959 147 K CB 0.431 32.849 32.500 -0.136 0.000 0.994 147 K HN 0.601 nan 8.250 nan 0.000 0.492 148 H N -0.277 118.758 119.070 -0.058 0.000 2.600 148 H HA 0.253 4.809 4.556 -0.000 0.000 0.357 148 H C -1.647 173.686 175.328 0.007 0.000 1.106 148 H CA -1.139 54.892 56.048 -0.028 0.000 1.193 148 H CB 2.309 31.983 29.762 -0.147 0.000 1.594 148 H HN -0.126 nan 8.280 nan 0.000 0.526 149 L N 4.164 125.497 121.223 0.183 0.000 2.270 149 L HA 0.252 4.592 4.340 -0.000 0.000 0.286 149 L C -0.390 176.602 176.870 0.204 0.000 1.059 149 L CA -0.288 54.644 54.840 0.153 0.000 0.839 149 L CB 0.036 42.185 42.059 0.150 0.000 1.221 149 L HN 0.429 nan 8.230 nan 0.000 0.431 150 K N 4.788 125.297 120.400 0.182 0.000 2.249 150 K HA 0.444 4.764 4.320 -0.000 0.000 0.280 150 K C -1.059 175.640 176.600 0.164 0.000 1.033 150 K CA -0.683 55.721 56.287 0.195 0.000 0.946 150 K CB 1.017 33.608 32.500 0.151 0.000 1.005 150 K HN 0.341 nan 8.250 nan 0.000 0.469 151 L N 1.904 123.218 121.223 0.151 0.000 2.329 151 L HA 0.543 4.883 4.340 -0.000 0.000 0.279 151 L C -0.324 176.597 176.870 0.085 0.000 1.014 151 L CA -0.618 54.286 54.840 0.107 0.000 0.814 151 L CB 1.357 43.462 42.059 0.077 0.000 1.257 151 L HN 0.754 nan 8.230 nan 0.000 0.424 152 A N 5.629 128.491 122.820 0.071 0.000 2.359 152 A HA 0.930 5.250 4.320 -0.000 0.000 0.303 152 A C -0.522 177.087 177.584 0.042 0.000 1.066 152 A CA -0.479 51.592 52.037 0.056 0.000 0.730 152 A CB 1.464 20.499 19.000 0.058 0.000 1.211 152 A HN 0.755 nan 8.150 nan 0.000 0.439 153 M N 0.124 119.744 119.600 0.033 0.000 2.755 153 M HA 0.716 5.196 4.480 -0.000 0.000 0.273 153 M C -1.196 175.117 176.300 0.023 0.000 1.278 153 M CA -0.535 54.781 55.300 0.025 0.000 0.819 153 M CB 1.776 34.387 32.600 0.019 0.000 1.694 153 M HN 0.318 nan 8.290 nan 0.000 0.460 154 T N 1.809 116.375 114.554 0.020 0.000 2.797 154 T HA 0.646 4.996 4.350 -0.000 0.000 0.279 154 T C -0.146 174.566 174.700 0.020 0.000 0.991 154 T CA -0.529 61.583 62.100 0.020 0.000 0.979 154 T CB 1.168 70.046 68.868 0.018 0.000 0.943 154 T HN 0.496 nan 8.240 nan 0.000 0.444 155 I N 2.299 122.881 120.570 0.020 0.000 2.441 155 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 155 I C 0.903 177.033 176.117 0.021 0.000 1.049 155 I CA -0.694 60.619 61.300 0.022 0.000 1.381 155 I CB 0.837 38.849 38.000 0.021 0.000 1.409 155 I HN 0.683 nan 8.210 nan 0.000 0.523 156 A N 6.313 129.147 122.820 0.024 0.000 2.906 156 A HA 0.644 4.964 4.320 -0.000 0.000 0.289 156 A C 0.228 177.823 177.584 0.018 0.000 1.675 156 A CA -0.007 52.042 52.037 0.021 0.000 1.372 156 A CB -0.641 18.373 19.000 0.024 0.000 1.091 156 A HN 0.833 nan 8.150 nan 0.000 0.579 157 A N 3.062 125.891 122.820 0.015 0.000 2.606 157 A HA 0.814 5.134 4.320 -0.000 0.000 0.293 157 A C -3.175 174.415 177.584 0.010 0.000 1.082 157 A CA -1.594 50.450 52.037 0.012 0.000 0.685 157 A CB 0.744 19.753 19.000 0.014 0.000 1.284 157 A HN 0.372 nan 8.150 nan 0.000 0.408 158 P HA 0.341 nan 4.420 nan 0.000 0.262 158 P C 1.016 178.321 177.300 0.008 0.000 1.199 158 P CA 2.096 65.200 63.100 0.007 0.000 0.763 158 P CB 0.561 32.265 31.700 0.006 0.000 0.790 159 G N 2.611 111.416 108.800 0.008 0.000 2.254 159 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.225 159 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.225 159 G C 0.061 174.968 174.900 0.011 0.000 1.003 159 G CA 0.031 45.137 45.100 0.009 0.000 0.622 159 G HN 0.559 nan 8.290 nan 0.000 0.507 160 E N 0.151 120.357 120.200 0.011 0.000 2.291 160 E HA -0.146 4.204 4.350 -0.000 0.000 0.181 160 E C -2.294 174.314 176.600 0.015 0.000 1.480 160 E CA 0.576 56.984 56.400 0.013 0.000 0.674 160 E CB -0.990 28.718 29.700 0.013 0.000 1.108 160 E HN 0.573 nan 8.360 nan 0.000 0.357 161 P HA 0.185 nan 4.420 nan 0.000 0.275 161 P C -2.391 174.920 177.300 0.019 0.000 1.228 161 P CA -1.258 61.852 63.100 0.016 0.000 0.786 161 P CB 0.342 32.051 31.700 0.016 0.000 0.927 162 P HA 0.213 nan 4.420 nan 0.000 0.277 162 P C -1.127 176.187 177.300 0.024 0.000 1.240 162 P CA -0.267 62.847 63.100 0.023 0.000 0.798 162 P CB 0.637 32.352 31.700 0.025 0.000 0.979 163 L N 3.305 124.543 121.223 0.025 0.000 2.318 163 L HA 0.428 4.768 4.340 -0.000 0.000 0.277 163 L C 0.286 177.176 176.870 0.033 0.000 1.008 163 L CA 0.165 55.020 54.840 0.025 0.000 0.846 163 L CB 0.299 42.367 42.059 0.016 0.000 1.220 163 L HN 0.161 nan 8.230 nan 0.000 0.423 164 N N 1.530 120.256 118.700 0.044 0.000 2.159 164 N HA 0.053 4.793 4.740 -0.000 0.000 0.217 164 N C 0.219 175.785 175.510 0.092 0.000 1.223 164 N CA 0.384 53.472 53.050 0.063 0.000 0.896 164 N CB 0.526 39.048 38.487 0.059 0.000 1.064 164 N HN 0.712 nan 8.380 nan 0.000 0.518 165 D N -0.262 120.188 120.400 0.084 0.000 2.339 165 D HA 0.034 4.674 4.640 -0.000 0.000 0.217 165 D C 0.271 176.643 176.300 0.120 0.000 1.050 165 D CA -0.098 53.980 54.000 0.129 0.000 0.856 165 D CB 0.127 40.986 40.800 0.097 0.000 0.922 165 D HN -0.057 nan 8.370 nan 0.000 0.518 166 L N 0.907 122.150 121.223 0.035 0.000 2.357 166 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 166 L C -0.199 176.676 176.870 0.008 0.000 1.080 166 L CA -0.698 54.063 54.840 -0.131 0.000 0.803 166 L CB 0.638 42.629 42.059 -0.114 0.000 1.174 166 L HN 0.093 nan 8.230 nan 0.000 0.443 167 F N 0.074 120.005 119.950 -0.030 0.000 2.741 167 F HA 0.788 5.315 4.527 -0.000 0.000 0.313 167 F C -1.208 174.552 175.800 -0.067 0.000 1.153 167 F CA -1.345 56.626 58.000 -0.049 0.000 0.931 167 F CB 1.120 40.046 39.000 -0.123 0.000 1.335 167 F HN 0.008 nan 8.300 nan 0.000 0.460 168 V N 1.689 121.745 119.914 0.236 0.000 2.448 168 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 168 V C -0.601 175.632 176.094 0.231 0.000 1.025 168 V CA -0.744 61.667 62.300 0.186 0.000 0.859 168 V CB 1.556 33.514 31.823 0.225 0.000 0.988 168 V HN 0.780 nan 8.190 nan 0.000 0.431 169 Q N 3.715 123.629 119.800 0.190 0.000 2.304 169 Q HA 0.383 4.723 4.340 -0.000 0.000 0.260 169 Q C 0.249 176.507 176.000 0.430 0.000 0.965 169 Q CA -0.144 55.778 55.803 0.198 0.000 0.898 169 Q CB 1.319 30.146 28.738 0.149 0.000 1.196 169 Q HN 0.645 nan 8.270 nan 0.000 0.402 170 L N 1.538 123.004 121.223 0.404 0.000 2.667 170 L HA 0.126 4.466 4.340 -0.000 0.000 0.232 170 L C 0.688 177.779 176.870 0.369 0.000 1.138 170 L CA -0.209 54.887 54.840 0.427 0.000 0.921 170 L CB -0.038 42.091 42.059 0.116 0.000 1.180 170 L HN 0.644 nan 8.230 nan 0.000 0.487 171 N N 1.538 120.455 118.700 0.362 0.000 2.427 171 N HA 0.029 4.768 4.740 -0.000 0.000 0.269 171 N C 0.992 176.717 175.510 0.358 0.000 1.235 171 N CA 1.219 54.434 53.050 0.276 0.000 0.934 171 N CB 0.805 39.415 38.487 0.205 0.000 1.121 171 N HN 0.395 nan 8.380 nan 0.000 0.480 172 G N 3.904 112.850 108.800 0.244 0.000 2.179 172 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 172 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 172 G C 0.532 175.460 174.900 0.048 0.000 0.990 172 G CA 0.162 45.392 45.100 0.217 0.000 0.646 172 G HN 0.604 nan 8.290 nan 0.000 0.517 173 F N 2.058 121.849 119.950 -0.265 0.000 2.095 173 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 173 F C 2.651 178.219 175.800 -0.387 0.000 1.104 173 F CA 2.753 60.370 58.000 -0.637 0.000 1.232 173 F CB -0.257 38.373 39.000 -0.617 0.000 0.987 173 F HN 0.241 nan 8.300 nan 0.000 0.475 174 S N 0.188 115.905 115.700 0.027 0.000 2.356 174 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 174 S C 1.908 176.413 174.600 -0.158 0.000 1.032 174 S CA 1.696 59.882 58.200 -0.023 0.000 1.005 174 S CB -0.483 62.728 63.200 0.017 0.000 0.867 174 S HN 0.464 nan 8.310 nan 0.000 0.449 175 N N 1.502 120.113 118.700 -0.147 0.000 2.188 175 N HA 0.055 4.794 4.740 -0.000 0.000 0.184 175 N C 1.753 176.911 175.510 -0.588 0.000 1.018 175 N CA 1.231 54.140 53.050 -0.236 0.000 0.858 175 N CB -0.686 37.783 38.487 -0.029 0.000 0.989 175 N HN 0.486 nan 8.380 nan 0.000 0.426 176 A N 0.567 123.062 122.820 -0.541 0.000 1.929 176 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 176 A C 2.162 179.424 177.584 -0.537 0.000 1.176 176 A CA 0.682 52.339 52.037 -0.632 0.000 0.628 176 A CB -0.506 18.312 19.000 -0.303 0.000 0.816 176 A HN 0.201 nan 8.150 nan 0.000 0.444 177 L N 0.516 121.411 121.223 -0.546 0.000 2.056 177 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 177 L C 1.739 178.442 176.870 -0.278 0.000 1.078 177 L CA 1.987 56.569 54.840 -0.429 0.000 0.749 177 L CB -0.866 40.930 42.059 -0.438 0.000 0.901 177 L HN 0.311 nan 8.230 nan 0.000 0.433 178 N N -0.118 118.421 118.700 -0.269 0.000 2.149 178 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 178 N C 1.990 177.374 175.510 -0.211 0.000 1.019 178 N CA 1.234 54.164 53.050 -0.201 0.000 0.857 178 N CB -0.368 38.012 38.487 -0.179 0.000 0.997 178 N HN 0.244 nan 8.380 nan 0.000 0.426 179 R N 1.030 121.335 120.500 -0.326 0.000 2.115 179 R HA 0.154 4.494 4.340 -0.000 0.000 0.226 179 R C 2.030 178.233 176.300 -0.162 0.000 1.100 179 R CA 0.691 56.630 56.100 -0.268 0.000 0.980 179 R CB -0.545 29.480 30.300 -0.457 0.000 0.875 179 R HN 0.217 nan 8.270 nan 0.000 0.445 180 L N -0.224 120.894 121.223 -0.176 0.000 2.093 180 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 180 L C 2.189 179.015 176.870 -0.072 0.000 1.085 180 L CA 1.289 56.066 54.840 -0.105 0.000 0.755 180 L CB -0.381 41.613 42.059 -0.110 0.000 0.904 180 L HN 0.205 nan 8.230 nan 0.000 0.435 181 I N 0.033 120.551 120.570 -0.086 0.000 2.226 181 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 181 I C 2.791 178.881 176.117 -0.044 0.000 1.100 181 I CA 1.254 62.520 61.300 -0.056 0.000 1.374 181 I CB -0.437 37.528 38.000 -0.059 0.000 1.057 181 I HN 0.172 nan 8.210 nan 0.000 0.413 182 A N 0.618 123.405 122.820 -0.055 0.000 1.972 182 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 182 A C 2.262 179.831 177.584 -0.024 0.000 1.169 182 A CA 1.338 53.353 52.037 -0.037 0.000 0.635 182 A CB -0.750 18.225 19.000 -0.041 0.000 0.810 182 A HN 0.402 nan 8.150 nan 0.000 0.446 183 L N -0.972 120.235 121.223 -0.027 0.000 2.291 183 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 183 L C 2.748 179.616 176.870 -0.005 0.000 1.120 183 L CA 0.768 55.601 54.840 -0.012 0.000 0.799 183 L CB -0.300 41.752 42.059 -0.011 0.000 0.925 183 L HN 0.473 nan 8.230 nan 0.000 0.446 184 Q N 0.055 119.851 119.800 -0.008 0.000 2.119 184 Q HA -0.194 4.146 4.340 -0.000 0.000 0.201 184 Q C 2.055 178.054 176.000 -0.001 0.000 0.972 184 Q CA 1.287 57.089 55.803 -0.001 0.000 0.847 184 Q CB 0.120 28.856 28.738 -0.003 0.000 0.903 184 Q HN 0.468 nan 8.270 nan 0.000 0.433 185 K N 0.390 120.787 120.400 -0.005 0.000 2.217 185 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 185 K C 0.673 177.272 176.600 -0.001 0.000 1.051 185 K CA 0.520 56.805 56.287 -0.003 0.000 0.952 185 K CB 0.133 32.629 32.500 -0.006 0.000 0.736 185 K HN 0.235 nan 8.250 nan 0.000 0.453 186 E N 0.000 120.200 120.200 -0.000 0.000 2.725 186 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 186 E CA 0.000 56.402 56.400 0.003 0.000 0.976 186 E CB 0.000 29.702 29.700 0.003 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440