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_C DATA FIRST_RESID 42 DATA SEQUENCE SLTETYGLWS INcGIQEGKK VcFMHRQEVN DQNRVVVAMS VVLNADGVVS DATA SEQUENCE GNLTVPFGIL VSKPVRLQVD EGKAVIETGI RTcVPAGcIV PIVFDKNYVA DATA SEQUENCE ALRAGKHLKL AMTIAAPGEP PLNDLFVQLN GFSNALNRLI ALQKEGH 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 0.000 174.598 174.600 -0.003 0.000 1.055 42 S CA 0.000 58.203 58.200 0.005 0.000 1.107 42 S CB 0.000 63.212 63.200 0.019 0.000 0.593 43 L N 3.439 124.657 121.223 -0.009 0.000 2.380 43 L HA 0.505 4.844 4.340 -0.000 0.000 0.273 43 L C 0.599 177.457 176.870 -0.020 0.000 1.138 43 L CA 0.854 55.687 54.840 -0.012 0.000 0.832 43 L CB 1.156 43.208 42.059 -0.013 0.000 1.124 43 L HN 0.554 nan 8.230 nan 0.000 0.454 44 T N 4.589 119.133 114.554 -0.016 0.000 2.761 44 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 44 T C -0.086 174.585 174.700 -0.048 0.000 0.934 44 T CA -0.423 61.665 62.100 -0.020 0.000 1.091 44 T CB 0.017 68.887 68.868 0.003 0.000 0.896 44 T HN 0.501 nan 8.240 nan 0.000 0.515 45 E N 2.094 122.263 120.200 -0.051 0.000 2.277 45 E HA 0.408 4.757 4.350 -0.000 0.000 0.274 45 E C -0.400 176.110 176.600 -0.151 0.000 1.022 45 E CA -0.683 55.657 56.400 -0.100 0.000 0.853 45 E CB 1.099 30.809 29.700 0.017 0.000 1.086 45 E HN 0.427 nan 8.360 nan 0.000 0.397 46 T N 2.353 116.706 114.554 -0.336 0.000 2.809 46 T HA 0.368 4.718 4.350 -0.000 0.000 0.284 46 T C -1.195 173.207 174.700 -0.497 0.000 0.992 46 T CA -0.609 61.332 62.100 -0.265 0.000 0.957 46 T CB 0.259 69.025 68.868 -0.170 0.000 0.942 46 T HN 0.293 nan 8.240 nan 0.000 0.439 47 Y N 2.026 122.345 120.300 0.031 0.000 2.526 47 Y HA 0.513 5.063 4.550 -0.000 0.000 0.328 47 Y C 1.165 177.128 175.900 0.105 0.000 0.995 47 Y CA -0.188 57.941 58.100 0.048 0.000 1.304 47 Y CB 1.212 39.686 38.460 0.023 0.000 1.096 47 Y HN 1.031 nan 8.280 nan 0.000 0.499 48 G N 1.630 110.531 108.800 0.169 0.000 2.574 48 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.301 48 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.301 48 G C 0.679 175.662 174.900 0.139 0.000 1.166 48 G CA 0.686 45.881 45.100 0.159 0.000 0.971 48 G HN 0.558 nan 8.290 nan 0.000 0.542 49 L N -0.438 120.906 121.223 0.202 0.000 2.607 49 L HA 0.361 4.701 4.340 -0.000 0.000 0.228 49 L C 0.613 177.466 176.870 -0.028 0.000 1.123 49 L CA -0.295 54.590 54.840 0.076 0.000 0.890 49 L CB 0.118 42.210 42.059 0.054 0.000 1.103 49 L HN 0.328 nan 8.230 nan 0.000 0.468 50 W N -0.184 121.132 121.300 0.028 0.000 2.512 50 W HA 0.403 5.062 4.660 -0.000 0.000 0.335 50 W C 0.306 176.778 176.519 -0.078 0.000 1.088 50 W CA -0.107 57.229 57.345 -0.015 0.000 1.236 50 W CB 1.470 30.936 29.460 0.010 0.000 1.307 50 W HN -0.254 nan 8.180 nan 0.000 0.567 51 S N 2.722 118.381 115.700 -0.068 0.000 2.568 51 S HA 0.702 5.172 4.470 -0.000 0.000 0.302 51 S C -0.866 173.579 174.600 -0.259 0.000 1.082 51 S CA -0.728 57.312 58.200 -0.267 0.000 1.009 51 S CB 1.150 64.006 63.200 -0.572 0.000 1.069 51 S HN 0.247 nan 8.310 nan 0.000 0.500 52 I N 2.499 123.007 120.570 -0.104 0.000 2.466 52 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 52 I C -0.974 175.061 176.117 -0.137 0.000 1.026 52 I CA -0.539 60.715 61.300 -0.076 0.000 1.078 52 I CB 1.925 39.944 38.000 0.031 0.000 1.249 52 I HN 0.544 nan 8.210 nan 0.000 0.429 53 N N 4.505 122.973 118.700 -0.387 0.000 2.258 53 N HA 0.596 5.336 4.740 -0.000 0.000 0.299 53 N C -1.504 173.679 175.510 -0.545 0.000 1.047 53 N CA -0.397 52.373 53.050 -0.467 0.000 0.814 53 N CB 2.098 40.280 38.487 -0.509 0.000 1.413 53 N HN 0.425 nan 8.380 nan 0.000 0.478 54 c N 1.091 119.566 118.600 -0.208 0.000 2.456 54 c HA 0.956 5.526 4.570 -0.000 0.000 0.325 54 c C 0.684 174.792 174.090 0.029 0.000 1.217 54 c CA -0.603 55.685 56.329 -0.068 0.000 1.687 54 c CB 0.586 43.076 42.510 -0.034 0.000 2.270 54 c HN 0.806 nan 8.230 nan 0.000 0.499 55 G N 1.212 110.074 108.800 0.104 0.000 2.690 55 G HA2 0.692 4.652 3.960 -0.000 0.000 0.293 55 G HA3 0.692 4.652 3.960 -0.000 0.000 0.293 55 G C -1.323 173.624 174.900 0.078 0.000 1.399 55 G CA -0.567 44.596 45.100 0.104 0.000 0.890 55 G HN 0.698 nan 8.290 nan 0.000 0.485 56 I N 1.188 121.789 120.570 0.053 0.000 2.322 56 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 56 I C 0.104 176.241 176.117 0.034 0.000 1.060 56 I CA 0.023 61.346 61.300 0.037 0.000 1.309 56 I CB 1.016 39.031 38.000 0.025 0.000 1.415 56 I HN 0.235 nan 8.210 nan 0.000 0.492 57 Q N 6.232 126.051 119.800 0.032 0.000 2.348 57 Q HA 0.298 4.638 4.340 -0.000 0.000 0.265 57 Q C -0.552 175.455 176.000 0.013 0.000 0.998 57 Q CA -0.629 55.187 55.803 0.021 0.000 0.831 57 Q CB 1.406 30.156 28.738 0.021 0.000 1.251 57 Q HN 0.498 nan 8.270 nan 0.000 0.456 58 E N 1.550 121.755 120.200 0.009 0.000 2.252 58 E HA -0.331 4.019 4.350 -0.000 0.000 0.218 58 E C 0.688 177.293 176.600 0.007 0.000 1.253 58 E CA 0.369 56.773 56.400 0.006 0.000 0.705 58 E CB -1.423 28.279 29.700 0.003 0.000 1.172 58 E HN 1.181 nan 8.360 nan 0.000 0.369 59 G N -0.653 108.152 108.800 0.009 0.000 2.417 59 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.233 59 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.233 59 G C 0.273 175.179 174.900 0.009 0.000 1.103 59 G CA 0.628 45.733 45.100 0.009 0.000 0.647 59 G HN 0.149 nan 8.290 nan 0.000 0.512 60 K N 1.159 121.564 120.400 0.008 0.000 2.172 60 K HA 0.432 4.751 4.320 -0.000 0.000 0.276 60 K C 0.138 176.744 176.600 0.011 0.000 1.013 60 K CA -0.729 55.561 56.287 0.005 0.000 0.913 60 K CB 1.808 34.308 32.500 -0.000 0.000 1.055 60 K HN 0.363 nan 8.250 nan 0.000 0.461 61 K N 2.017 122.421 120.400 0.006 0.000 2.378 61 K HA 0.113 4.433 4.320 -0.000 0.000 0.288 61 K C -0.786 175.825 176.600 0.019 0.000 1.057 61 K CA -0.174 56.121 56.287 0.013 0.000 0.971 61 K CB 0.370 32.872 32.500 0.003 0.000 0.975 61 K HN 0.207 nan 8.250 nan 0.000 0.475 62 V N 5.601 125.545 119.914 0.050 0.000 2.384 62 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 62 V C -0.522 175.649 176.094 0.128 0.000 1.020 62 V CA -0.928 61.421 62.300 0.081 0.000 0.850 62 V CB 1.314 33.194 31.823 0.095 0.000 0.987 62 V HN 0.876 nan 8.190 nan 0.000 0.436 63 c N 6.195 124.856 118.600 0.101 0.000 2.351 63 c HA 0.795 5.365 4.570 -0.000 0.000 0.326 63 c C -0.144 174.042 174.090 0.160 0.000 1.272 63 c CA -0.952 55.415 56.329 0.063 0.000 1.650 63 c CB 0.148 42.653 42.510 -0.009 0.000 2.257 63 c HN 0.821 nan 8.230 nan 0.000 0.505 64 F N 0.916 120.916 119.950 0.083 0.000 2.561 64 F HA 0.809 5.336 4.527 -0.000 0.000 0.321 64 F C -0.550 175.376 175.800 0.209 0.000 1.065 64 F CA -1.488 56.586 58.000 0.122 0.000 0.934 64 F CB 1.170 40.236 39.000 0.110 0.000 1.215 64 F HN 0.414 nan 8.300 nan 0.000 0.471 65 M N 3.665 123.499 119.600 0.389 0.000 2.167 65 M HA 0.423 4.903 4.480 -0.000 0.000 0.333 65 M C -1.544 175.130 176.300 0.624 0.000 1.030 65 M CA -0.369 55.130 55.300 0.332 0.000 0.963 65 M CB 1.083 33.749 32.600 0.111 0.000 1.589 65 M HN 1.045 nan 8.290 nan 0.000 0.431 66 H N 1.636 120.989 119.070 0.472 0.000 2.980 66 H HA 0.877 5.433 4.556 -0.000 0.000 0.367 66 H C -1.498 173.741 175.328 -0.149 0.000 1.206 66 H CA -1.217 54.998 56.048 0.278 0.000 1.126 66 H CB 1.498 31.432 29.762 0.287 0.000 1.838 66 H HN 0.622 nan 8.280 nan 0.000 0.552 67 R N 1.250 121.551 120.500 -0.332 0.000 2.535 67 R HA 0.278 4.618 4.340 -0.000 0.000 0.274 67 R C -1.794 174.341 176.300 -0.275 0.000 1.090 67 R CA -0.585 55.141 56.100 -0.623 0.000 0.930 67 R CB 1.725 31.117 30.300 -1.514 0.000 1.223 67 R HN 0.964 nan 8.270 nan 0.000 0.441 68 Q N 2.532 122.220 119.800 -0.185 0.000 2.387 68 Q HA 0.548 4.888 4.340 -0.000 0.000 0.273 68 Q C -0.991 174.925 176.000 -0.139 0.000 1.089 68 Q CA -1.094 54.633 55.803 -0.126 0.000 0.824 68 Q CB 2.620 31.321 28.738 -0.061 0.000 1.367 68 Q HN 0.459 nan 8.270 nan 0.000 0.443 69 E N 1.614 121.734 120.200 -0.134 0.000 2.183 69 E HA 0.469 4.819 4.350 -0.000 0.000 0.271 69 E C -0.449 176.078 176.600 -0.122 0.000 0.919 69 E CA -0.690 55.625 56.400 -0.142 0.000 0.781 69 E CB 2.373 31.948 29.700 -0.209 0.000 1.140 69 E HN 0.593 nan 8.360 nan 0.000 0.402 70 V N -0.165 119.690 119.914 -0.098 0.000 3.046 70 V HA 0.592 4.712 4.120 -0.000 0.000 0.316 70 V C -0.026 176.025 176.094 -0.071 0.000 1.104 70 V CA -1.062 61.193 62.300 -0.074 0.000 1.006 70 V CB 1.774 33.569 31.823 -0.047 0.000 1.058 70 V HN 0.696 nan 8.190 nan 0.000 0.440 71 N N 0.896 119.563 118.700 -0.054 0.000 2.495 71 N HA 0.242 4.982 4.740 -0.000 0.000 0.294 71 N C 0.462 175.961 175.510 -0.019 0.000 1.276 71 N CA 0.097 53.123 53.050 -0.039 0.000 0.973 71 N CB -0.143 38.323 38.487 -0.035 0.000 1.143 71 N HN 0.799 nan 8.380 nan 0.000 0.589 72 D N -2.061 118.334 120.400 -0.008 0.000 2.310 72 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 72 D C 0.775 177.074 176.300 -0.001 0.000 0.965 72 D CA 1.042 55.042 54.000 0.000 0.000 0.879 72 D CB -0.265 40.539 40.800 0.007 0.000 0.921 72 D HN 0.410 nan 8.370 nan 0.000 0.510 73 Q N -0.085 119.712 119.800 -0.005 0.000 2.280 73 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 73 Q C -0.014 175.982 176.000 -0.006 0.000 0.903 73 Q CA -0.086 55.715 55.803 -0.003 0.000 0.948 73 Q CB -0.192 28.545 28.738 -0.002 0.000 1.058 73 Q HN 0.324 nan 8.270 nan 0.000 0.493 74 N N 1.343 120.037 118.700 -0.010 0.000 2.714 74 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 74 N C -0.703 174.797 175.510 -0.017 0.000 1.117 74 N CA 0.795 53.837 53.050 -0.014 0.000 0.719 74 N CB -0.458 38.024 38.487 -0.009 0.000 1.081 74 N HN 0.398 nan 8.380 nan 0.000 0.557 75 R N -1.702 118.786 120.500 -0.020 0.000 2.540 75 R HA 0.638 4.978 4.340 -0.000 0.000 0.287 75 R C -0.450 175.826 176.300 -0.039 0.000 0.980 75 R CA -0.911 55.176 56.100 -0.022 0.000 0.966 75 R CB 1.145 31.438 30.300 -0.012 0.000 1.106 75 R HN -0.077 nan 8.270 nan 0.000 0.480 76 V N 3.948 123.836 119.914 -0.044 0.000 2.485 76 V HA -0.019 4.101 4.120 -0.000 0.000 0.287 76 V C 0.914 176.959 176.094 -0.082 0.000 1.022 76 V CA -0.054 62.208 62.300 -0.064 0.000 1.067 76 V CB 1.083 32.869 31.823 -0.061 0.000 0.967 76 V HN 0.794 nan 8.190 nan 0.000 0.479 77 V N 4.889 124.743 119.914 -0.100 0.000 2.908 77 V HA 0.216 4.336 4.120 -0.000 0.000 0.240 77 V C 0.455 176.471 176.094 -0.131 0.000 1.117 77 V CA 0.709 62.941 62.300 -0.114 0.000 1.133 77 V CB 1.211 32.964 31.823 -0.117 0.000 0.857 77 V HN 0.576 nan 8.190 nan 0.000 0.478 78 V N -0.218 119.616 119.914 -0.133 0.000 2.841 78 V HA 0.913 5.033 4.120 -0.000 0.000 0.310 78 V C -1.323 174.711 176.094 -0.100 0.000 1.090 78 V CA 0.073 62.301 62.300 -0.119 0.000 0.930 78 V CB 1.742 33.488 31.823 -0.128 0.000 1.014 78 V HN 0.351 nan 8.190 nan 0.000 0.425 79 A N 6.701 129.479 122.820 -0.070 0.000 2.498 79 A HA 0.961 5.281 4.320 -0.000 0.000 0.298 79 A C -1.040 176.548 177.584 0.006 0.000 1.075 79 A CA -0.659 51.349 52.037 -0.047 0.000 0.714 79 A CB 2.080 21.054 19.000 -0.044 0.000 1.299 79 A HN 1.402 nan 8.150 nan 0.000 0.407 80 M N 1.594 121.217 119.600 0.039 0.000 2.326 80 M HA 0.621 5.101 4.480 -0.000 0.000 0.292 80 M C -1.239 175.206 176.300 0.241 0.000 1.081 80 M CA -0.082 55.315 55.300 0.161 0.000 0.919 80 M CB 1.985 34.751 32.600 0.277 0.000 1.634 80 M HN 0.702 nan 8.290 nan 0.000 0.451 81 S N 3.307 119.156 115.700 0.249 0.000 2.557 81 S HA 0.883 5.353 4.470 -0.000 0.000 0.291 81 S C -1.824 172.947 174.600 0.284 0.000 1.116 81 S CA -0.533 57.845 58.200 0.296 0.000 0.992 81 S CB 1.830 65.099 63.200 0.115 0.000 1.028 81 S HN 0.622 nan 8.310 nan 0.000 0.484 82 V N 4.817 124.945 119.914 0.357 0.000 2.808 82 V HA 0.672 4.792 4.120 -0.000 0.000 0.308 82 V C -0.617 175.616 176.094 0.232 0.000 1.099 82 V CA -0.552 61.919 62.300 0.285 0.000 0.920 82 V CB 2.165 34.203 31.823 0.358 0.000 1.014 82 V HN 0.844 nan 8.190 nan 0.000 0.425 83 V N 3.379 123.388 119.914 0.159 0.000 2.960 83 V HA 0.682 4.802 4.120 -0.000 0.000 0.315 83 V C -0.688 175.455 176.094 0.081 0.000 1.087 83 V CA -0.937 61.437 62.300 0.123 0.000 0.982 83 V CB 2.146 34.031 31.823 0.103 0.000 1.039 83 V HN 0.723 nan 8.190 nan 0.000 0.437 84 L N 3.564 124.818 121.223 0.051 0.000 2.255 84 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 84 L C -0.137 176.749 176.870 0.027 0.000 1.046 84 L CA -0.237 54.623 54.840 0.033 0.000 0.816 84 L CB 0.871 42.932 42.059 0.003 0.000 1.197 84 L HN 0.854 nan 8.230 nan 0.000 0.427 85 N N 3.010 121.730 118.700 0.033 0.000 2.424 85 N HA 0.129 4.868 4.740 -0.000 0.000 0.257 85 N C 0.868 176.392 175.510 0.024 0.000 1.250 85 N CA 0.235 53.300 53.050 0.024 0.000 0.946 85 N CB 1.548 40.049 38.487 0.023 0.000 1.175 85 N HN 0.712 nan 8.380 nan 0.000 0.477 86 A N 0.678 123.511 122.820 0.022 0.000 2.024 86 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 86 A C 1.242 178.855 177.584 0.049 0.000 1.164 86 A CA 1.708 53.766 52.037 0.035 0.000 0.643 86 A CB -0.348 18.673 19.000 0.035 0.000 0.806 86 A HN 0.807 nan 8.150 nan 0.000 0.451 87 D N -2.487 117.936 120.400 0.038 0.000 2.328 87 D HA 0.261 4.901 4.640 -0.000 0.000 0.221 87 D C 1.108 177.431 176.300 0.039 0.000 1.072 87 D CA 0.903 54.925 54.000 0.037 0.000 0.850 87 D CB -0.277 40.541 40.800 0.029 0.000 0.922 87 D HN 0.755 nan 8.370 nan 0.000 0.516 88 G N 0.230 109.056 108.800 0.042 0.000 2.175 88 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 88 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 88 G C 0.077 175.011 174.900 0.056 0.000 0.982 88 G CA 0.134 45.261 45.100 0.045 0.000 0.641 88 G HN 0.477 nan 8.290 nan 0.000 0.527 89 V N 1.055 121.002 119.914 0.055 0.000 2.607 89 V HA 0.644 4.764 4.120 -0.000 0.000 0.289 89 V C 0.558 176.702 176.094 0.085 0.000 1.053 89 V CA -0.418 61.924 62.300 0.070 0.000 0.996 89 V CB 1.696 33.547 31.823 0.047 0.000 0.995 89 V HN 0.424 nan 8.190 nan 0.000 0.476 90 V N 7.506 127.505 119.914 0.142 0.000 2.370 90 V HA 0.631 4.751 4.120 -0.000 0.000 0.279 90 V C 0.192 176.366 176.094 0.134 0.000 1.029 90 V CA 0.284 62.698 62.300 0.191 0.000 0.870 90 V CB 1.300 33.320 31.823 0.328 0.000 0.984 90 V HN 1.109 nan 8.190 nan 0.000 0.451 91 S N 3.476 119.213 115.700 0.061 0.000 2.627 91 S HA 1.032 5.502 4.470 -0.000 0.000 0.283 91 S C -0.232 174.365 174.600 -0.006 0.000 1.127 91 S CA 0.036 58.203 58.200 -0.054 0.000 0.863 91 S CB 2.557 65.717 63.200 -0.067 0.000 1.121 91 S HN 1.378 nan 8.310 nan 0.000 0.479 92 G N 0.988 109.752 108.800 -0.061 0.000 2.512 92 G HA2 0.308 4.268 3.960 -0.000 0.000 0.181 92 G HA3 0.308 4.268 3.960 -0.000 0.000 0.181 92 G C -2.204 172.675 174.900 -0.035 0.000 1.173 92 G CA -0.700 44.395 45.100 -0.009 0.000 0.988 92 G HN 0.786 nan 8.290 nan 0.000 0.485 93 N N -0.221 118.485 118.700 0.009 0.000 2.235 93 N HA 0.593 5.333 4.740 -0.000 0.000 0.293 93 N C -1.674 173.859 175.510 0.038 0.000 1.083 93 N CA -0.405 52.642 53.050 -0.005 0.000 0.801 93 N CB 2.682 41.150 38.487 -0.031 0.000 1.559 93 N HN 0.569 nan 8.380 nan 0.000 0.472 94 L N 1.234 122.471 121.223 0.023 0.000 2.307 94 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 94 L C -0.399 176.465 176.870 -0.010 0.000 1.023 94 L CA 0.001 54.864 54.840 0.038 0.000 0.810 94 L CB 1.357 43.451 42.059 0.057 0.000 1.231 94 L HN 0.445 nan 8.230 nan 0.000 0.423 95 T N 5.290 119.828 114.554 -0.027 0.000 2.749 95 T HA 0.599 4.949 4.350 -0.000 0.000 0.287 95 T C -0.222 174.423 174.700 -0.091 0.000 0.970 95 T CA -0.370 61.687 62.100 -0.073 0.000 0.980 95 T CB 1.034 69.848 68.868 -0.090 0.000 0.924 95 T HN 0.577 nan 8.240 nan 0.000 0.456 96 V N 1.884 121.731 119.914 -0.111 0.000 3.103 96 V HA 0.810 4.929 4.120 -0.000 0.000 0.318 96 V C -2.853 173.130 176.094 -0.185 0.000 1.114 96 V CA -3.216 59.017 62.300 -0.112 0.000 1.020 96 V CB 1.237 33.022 31.823 -0.064 0.000 1.085 96 V HN 0.470 nan 8.190 nan 0.000 0.446 97 P HA 0.276 nan 4.420 nan 0.000 0.271 97 P C -0.690 176.512 177.300 -0.164 0.000 1.244 97 P CA -0.118 62.867 63.100 -0.191 0.000 0.793 97 P CB 0.121 31.774 31.700 -0.078 0.000 0.984 98 F N -0.165 119.776 119.950 -0.015 0.000 2.440 98 F HA 0.376 4.903 4.527 -0.000 0.000 0.323 98 F C 1.999 177.793 175.800 -0.010 0.000 1.192 98 F CA 1.261 59.254 58.000 -0.012 0.000 1.252 98 F CB -0.809 38.183 39.000 -0.012 0.000 1.214 98 F HN 0.643 nan 8.300 nan 0.000 0.578 99 G N 1.199 110.130 108.800 0.219 0.000 2.141 99 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 99 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 99 G C -0.224 174.718 174.900 0.071 0.000 0.982 99 G CA -0.424 44.741 45.100 0.108 0.000 0.662 99 G HN 0.353 nan 8.290 nan 0.000 0.527 100 I N 0.983 121.595 120.570 0.071 0.000 2.365 100 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 100 I C 0.793 176.933 176.117 0.038 0.000 1.004 100 I CA -1.638 59.688 61.300 0.042 0.000 1.311 100 I CB 1.161 39.177 38.000 0.027 0.000 1.401 100 I HN 0.098 nan 8.210 nan 0.000 0.491 101 L N 7.834 129.074 121.223 0.029 0.000 2.638 101 L HA 0.024 4.364 4.340 -0.000 0.000 0.273 101 L C 0.996 177.879 176.870 0.021 0.000 1.147 101 L CA 0.792 55.646 54.840 0.023 0.000 0.941 101 L CB 0.628 42.699 42.059 0.019 0.000 1.251 101 L HN 0.484 nan 8.230 nan 0.000 0.479 102 V N 3.454 123.381 119.914 0.021 0.000 2.667 102 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 102 V C 1.937 178.039 176.094 0.012 0.000 1.065 102 V CA 1.932 64.243 62.300 0.018 0.000 1.083 102 V CB 0.007 31.843 31.823 0.021 0.000 0.692 102 V HN 1.010 nan 8.190 nan 0.000 0.468 103 S N -1.229 114.478 115.700 0.012 0.000 2.461 103 S HA 0.048 4.517 4.470 -0.000 0.000 0.228 103 S C 0.862 175.467 174.600 0.009 0.000 1.005 103 S CA 0.573 58.778 58.200 0.009 0.000 0.942 103 S CB 0.023 63.228 63.200 0.009 0.000 0.776 103 S HN 0.529 nan 8.310 nan 0.000 0.514 104 K N 1.856 122.263 120.400 0.011 0.000 2.110 104 K HA 0.408 4.728 4.320 -0.000 0.000 0.263 104 K C -2.852 173.756 176.600 0.013 0.000 0.975 104 K CA -2.170 54.125 56.287 0.012 0.000 0.895 104 K CB 0.697 33.206 32.500 0.015 0.000 1.060 104 K HN -0.011 nan 8.250 nan 0.000 0.448 105 P HA 0.119 nan 4.420 nan 0.000 0.276 105 P C -0.878 176.432 177.300 0.018 0.000 1.252 105 P CA -0.591 62.517 63.100 0.013 0.000 0.802 105 P CB 0.593 32.302 31.700 0.014 0.000 1.035 106 V N 2.007 121.931 119.914 0.016 0.000 2.370 106 V HA 0.344 4.464 4.120 -0.000 0.000 0.279 106 V C 0.610 176.725 176.094 0.036 0.000 1.029 106 V CA -0.498 61.817 62.300 0.025 0.000 0.870 106 V CB 0.654 32.489 31.823 0.019 0.000 0.984 106 V HN 0.445 nan 8.190 nan 0.000 0.451 107 R N 4.454 124.984 120.500 0.050 0.000 2.265 107 R HA 0.637 4.977 4.340 -0.000 0.000 0.319 107 R C -1.572 174.787 176.300 0.097 0.000 1.006 107 R CA -0.653 55.488 56.100 0.067 0.000 0.880 107 R CB 0.956 31.294 30.300 0.063 0.000 1.077 107 R HN 0.568 nan 8.270 nan 0.000 0.454 108 L N 3.667 124.967 121.223 0.127 0.000 2.313 108 L HA 0.414 4.754 4.340 -0.000 0.000 0.283 108 L C -0.495 176.531 176.870 0.259 0.000 1.013 108 L CA -0.038 54.919 54.840 0.194 0.000 0.816 108 L CB 1.800 43.992 42.059 0.222 0.000 1.236 108 L HN 0.616 nan 8.230 nan 0.000 0.419 109 Q N 2.382 122.311 119.800 0.215 0.000 2.285 109 Q HA 0.497 4.837 4.340 -0.000 0.000 0.269 109 Q C -1.579 174.464 176.000 0.071 0.000 1.030 109 Q CA -0.725 55.168 55.803 0.150 0.000 0.788 109 Q CB 2.414 31.208 28.738 0.093 0.000 1.266 109 Q HN 0.412 nan 8.270 nan 0.000 0.438 110 V N 5.620 125.495 119.914 -0.066 0.000 2.397 110 V HA 0.052 4.172 4.120 -0.000 0.000 0.262 110 V C 0.521 176.562 176.094 -0.089 0.000 1.047 110 V CA 0.269 62.486 62.300 -0.138 0.000 1.003 110 V CB -0.010 31.612 31.823 -0.335 0.000 1.037 110 V HN 0.984 nan 8.190 nan 0.000 0.480 111 D N 4.104 124.484 120.400 -0.032 0.000 3.927 111 D HA -0.287 4.353 4.640 -0.000 0.000 0.142 111 D C 0.904 177.185 176.300 -0.032 0.000 0.830 111 D CA 2.115 56.092 54.000 -0.039 0.000 1.091 111 D CB -0.132 40.623 40.800 -0.076 0.000 0.495 111 D HN 0.800 nan 8.370 nan 0.000 0.489 112 E N 0.843 121.015 120.200 -0.048 0.000 2.660 112 E HA 0.386 4.736 4.350 -0.000 0.000 0.216 112 E C 0.765 177.343 176.600 -0.037 0.000 0.986 112 E CA 0.206 56.586 56.400 -0.034 0.000 1.037 112 E CB 1.058 30.736 29.700 -0.037 0.000 1.041 112 E HN 0.324 nan 8.360 nan 0.000 0.480 113 G N 0.835 109.602 108.800 -0.055 0.000 2.510 113 G HA2 0.076 4.036 3.960 -0.000 0.000 0.280 113 G HA3 0.076 4.036 3.960 -0.000 0.000 0.280 113 G C 0.489 175.360 174.900 -0.049 0.000 1.386 113 G CA -0.387 44.676 45.100 -0.060 0.000 1.047 113 G HN -0.043 nan 8.290 nan 0.000 0.527 114 K N -0.185 120.184 120.400 -0.052 0.000 2.444 114 K HA 0.236 4.556 4.320 -0.000 0.000 0.193 114 K C 1.038 177.625 176.600 -0.022 0.000 1.024 114 K CA 0.148 56.420 56.287 -0.026 0.000 1.077 114 K CB 0.524 33.013 32.500 -0.018 0.000 0.833 114 K HN 0.344 nan 8.250 nan 0.000 0.517 115 A N 1.977 124.740 122.820 -0.094 0.000 2.797 115 A HA 0.233 4.553 4.320 -0.000 0.000 0.296 115 A C -0.273 177.358 177.584 0.078 0.000 1.580 115 A CA -0.146 51.802 52.037 -0.148 0.000 1.277 115 A CB -0.176 18.454 19.000 -0.616 0.000 1.101 115 A HN -0.031 nan 8.150 nan 0.000 0.562 116 V N 4.500 124.553 119.914 0.231 0.000 2.409 116 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 116 V C -0.069 176.189 176.094 0.273 0.000 1.020 116 V CA -0.302 62.150 62.300 0.253 0.000 0.848 116 V CB 1.498 33.397 31.823 0.126 0.000 0.990 116 V HN 0.725 nan 8.190 nan 0.000 0.430 117 I N 3.811 124.522 120.570 0.236 0.000 2.404 117 I HA 0.475 4.644 4.170 -0.000 0.000 0.293 117 I C -0.120 176.027 176.117 0.051 0.000 0.992 117 I CA -0.391 60.947 61.300 0.063 0.000 1.149 117 I CB 2.082 40.003 38.000 -0.131 0.000 1.315 117 I HN 0.623 nan 8.210 nan 0.000 0.446 118 E N 4.122 124.336 120.200 0.023 0.000 2.165 118 E HA 0.468 4.817 4.350 -0.000 0.000 0.266 118 E C -0.986 175.610 176.600 -0.007 0.000 0.889 118 E CA -0.230 56.181 56.400 0.018 0.000 0.756 118 E CB 1.986 31.700 29.700 0.024 0.000 1.131 118 E HN 0.579 nan 8.360 nan 0.000 0.411 119 T N 1.396 115.944 114.554 -0.010 0.000 2.696 119 T HA 0.836 5.186 4.350 -0.000 0.000 0.291 119 T C -0.765 173.927 174.700 -0.014 0.000 1.095 119 T CA -0.300 61.784 62.100 -0.026 0.000 1.026 119 T CB 1.624 70.458 68.868 -0.056 0.000 1.390 119 T HN 0.488 nan 8.240 nan 0.000 0.513 120 G N 0.337 109.125 108.800 -0.020 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 -1.055 173.836 174.900 -0.015 0.000 1.386 120 G CA -0.910 44.184 45.100 -0.012 0.000 0.872 120 G HN 0.879 nan 8.290 nan 0.000 0.475 121 I N 0.779 121.344 120.570 -0.008 0.000 2.598 121 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 121 I C 1.788 177.899 176.117 -0.009 0.000 1.140 121 I CA 0.005 61.300 61.300 -0.008 0.000 1.420 121 I CB 1.339 39.339 38.000 0.001 0.000 1.387 121 I HN 0.703 nan 8.210 nan 0.000 0.553 122 R N 3.528 124.019 120.500 -0.014 0.000 2.090 122 R HA 0.077 4.417 4.340 -0.000 0.000 0.219 122 R C 0.581 176.878 176.300 -0.005 0.000 1.100 122 R CA 0.919 57.011 56.100 -0.014 0.000 0.991 122 R CB 0.452 30.739 30.300 -0.022 0.000 0.893 122 R HN 0.760 nan 8.270 nan 0.000 0.443 123 T N -1.744 112.809 114.554 -0.002 0.000 2.749 123 T HA 0.445 4.795 4.350 -0.000 0.000 0.310 123 T C -1.849 172.864 174.700 0.021 0.000 1.496 123 T CA -0.818 61.288 62.100 0.010 0.000 1.006 123 T CB 1.209 70.079 68.868 0.005 0.000 1.457 123 T HN 0.206 nan 8.240 nan 0.000 0.497 124 c N 2.338 120.968 118.600 0.051 0.000 2.563 124 c HA 0.945 5.515 4.570 -0.000 0.000 0.314 124 c C 0.087 174.243 174.090 0.110 0.000 1.199 124 c CA -0.710 55.675 56.329 0.093 0.000 1.564 124 c CB 0.637 43.263 42.510 0.194 0.000 2.173 124 c HN 0.857 nan 8.230 nan 0.000 0.485 125 V N -0.168 119.815 119.914 0.114 0.000 3.155 125 V HA 0.644 4.764 4.120 -0.000 0.000 0.313 125 V C -2.421 173.797 176.094 0.206 0.000 1.162 125 V CA -1.923 60.440 62.300 0.105 0.000 1.048 125 V CB 0.834 32.677 31.823 0.033 0.000 1.092 125 V HN 0.531 nan 8.190 nan 0.000 0.447 126 P HA -0.119 nan 4.420 nan 0.000 0.217 126 P C 1.400 178.828 177.300 0.213 0.000 1.148 126 P CA 2.354 65.598 63.100 0.241 0.000 0.828 126 P CB 0.012 31.779 31.700 0.111 0.000 0.783 127 A N -1.547 121.301 122.820 0.047 0.000 2.119 127 A HA 0.397 4.717 4.320 -0.000 0.000 0.217 127 A C 1.243 178.673 177.584 -0.257 0.000 1.153 127 A CA 1.412 53.410 52.037 -0.065 0.000 0.692 127 A CB -0.782 18.181 19.000 -0.062 0.000 0.799 127 A HN 0.369 nan 8.150 nan 0.000 0.458 128 G N -2.737 105.825 108.800 -0.397 0.000 2.325 128 G HA2 0.174 4.134 3.960 -0.000 0.000 0.285 128 G HA3 0.174 4.134 3.960 -0.000 0.000 0.285 128 G C -0.871 173.811 174.900 -0.363 0.000 1.303 128 G CA -0.368 44.260 45.100 -0.787 0.000 0.970 128 G HN 0.514 nan 8.290 nan 0.000 0.490 129 c N 1.053 119.478 118.600 -0.293 0.000 2.369 129 c HA 0.656 5.226 4.570 -0.000 0.000 0.358 129 c C 0.526 174.568 174.090 -0.081 0.000 1.274 129 c CA -0.680 55.587 56.329 -0.103 0.000 1.935 129 c CB -0.335 42.147 42.510 -0.047 0.000 2.431 129 c HN 0.493 nan 8.230 nan 0.000 0.545 130 I N 4.380 124.922 120.570 -0.048 0.000 2.315 130 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 130 I C -0.018 176.078 176.117 -0.034 0.000 1.006 130 I CA -0.129 61.144 61.300 -0.044 0.000 1.265 130 I CB 0.906 38.882 38.000 -0.040 0.000 1.387 130 I HN 0.308 nan 8.210 nan 0.000 0.475 131 V N 8.964 128.858 119.914 -0.033 0.000 2.326 131 V HA 0.305 4.425 4.120 -0.000 0.000 0.281 131 V C -2.256 173.811 176.094 -0.046 0.000 1.015 131 V CA -1.741 60.539 62.300 -0.032 0.000 0.823 131 V CB 1.548 33.359 31.823 -0.020 0.000 1.009 131 V HN 0.568 nan 8.190 nan 0.000 0.436 132 P HA 0.400 nan 4.420 nan 0.000 0.271 132 P C -0.676 176.542 177.300 -0.138 0.000 1.216 132 P CA 0.019 63.067 63.100 -0.086 0.000 0.771 132 P CB 0.558 32.212 31.700 -0.077 0.000 0.864 133 I N -0.227 120.217 120.570 -0.211 0.000 2.582 133 I HA 0.671 4.841 4.170 -0.000 0.000 0.292 133 I C -1.049 174.741 176.117 -0.544 0.000 1.066 133 I CA -1.246 59.806 61.300 -0.413 0.000 1.053 133 I CB 2.500 40.195 38.000 -0.508 0.000 1.241 133 I HN -0.078 nan 8.210 nan 0.000 0.421 134 V N 5.632 125.188 119.914 -0.597 0.000 2.483 134 V HA 0.486 4.606 4.120 -0.000 0.000 0.297 134 V C -0.813 174.974 176.094 -0.511 0.000 1.027 134 V CA -0.337 61.686 62.300 -0.462 0.000 0.855 134 V CB 1.733 33.429 31.823 -0.212 0.000 0.995 134 V HN 0.542 nan 8.190 nan 0.000 0.424 135 F N 3.174 123.091 119.950 -0.054 0.000 2.411 135 F HA 0.484 5.011 4.527 -0.000 0.000 0.352 135 F C 0.619 176.436 175.800 0.027 0.000 1.123 135 F CA -0.978 56.990 58.000 -0.052 0.000 1.044 135 F CB 1.376 40.401 39.000 0.043 0.000 1.135 135 F HN 0.670 nan 8.300 nan 0.000 0.461 136 D N 2.120 122.653 120.400 0.223 0.000 2.398 136 D HA 0.114 4.754 4.640 -0.000 0.000 0.247 136 D C 0.916 177.325 176.300 0.181 0.000 1.227 136 D CA -0.601 53.497 54.000 0.164 0.000 0.980 136 D CB 0.790 41.662 40.800 0.120 0.000 1.106 136 D HN 0.230 nan 8.370 nan 0.000 0.493 137 K N 0.636 121.108 120.400 0.120 0.000 2.113 137 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 137 K C 1.511 178.162 176.600 0.084 0.000 1.047 137 K CA 1.571 57.913 56.287 0.093 0.000 0.928 137 K CB -0.766 31.771 32.500 0.062 0.000 0.716 137 K HN 0.540 nan 8.250 nan 0.000 0.446 138 N N -0.234 118.519 118.700 0.090 0.000 2.216 138 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 138 N C 1.843 177.383 175.510 0.050 0.000 1.017 138 N CA 0.605 53.690 53.050 0.058 0.000 0.861 138 N CB -0.220 38.301 38.487 0.057 0.000 0.986 138 N HN 0.143 nan 8.380 nan 0.000 0.428 139 Y N 1.335 121.641 120.300 0.010 0.000 2.263 139 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 139 Y C 2.133 177.949 175.900 -0.139 0.000 1.130 139 Y CA 0.727 58.807 58.100 -0.032 0.000 1.179 139 Y CB -0.186 38.320 38.460 0.077 0.000 0.998 139 Y HN -0.174 nan 8.280 nan 0.000 0.532 140 V N -0.033 119.957 119.914 0.127 0.000 2.287 140 V HA -0.381 3.739 4.120 -0.000 0.000 0.248 140 V C 2.579 178.642 176.094 -0.051 0.000 1.053 140 V CA 1.916 64.240 62.300 0.039 0.000 1.027 140 V CB -1.474 30.429 31.823 0.134 0.000 0.646 140 V HN 0.521 nan 8.190 nan 0.000 0.447 141 A N -0.243 122.554 122.820 -0.038 0.000 1.940 141 A HA -0.125 4.194 4.320 -0.000 0.000 0.219 141 A C 2.385 179.886 177.584 -0.139 0.000 1.176 141 A CA 2.126 54.124 52.037 -0.066 0.000 0.631 141 A CB -0.681 18.295 19.000 -0.040 0.000 0.814 141 A HN 0.594 nan 8.150 nan 0.000 0.446 142 A N -0.843 121.847 122.820 -0.216 0.000 1.929 142 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 142 A C 1.954 179.322 177.584 -0.361 0.000 1.176 142 A CA 1.460 53.316 52.037 -0.302 0.000 0.628 142 A CB -0.436 18.299 19.000 -0.441 0.000 0.816 142 A HN 0.374 nan 8.150 nan 0.000 0.444 143 L N 0.133 121.073 121.223 -0.471 0.000 2.083 143 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 143 L C 2.557 179.096 176.870 -0.552 0.000 1.083 143 L CA 1.705 56.127 54.840 -0.696 0.000 0.752 143 L CB -1.040 40.312 42.059 -1.178 0.000 0.899 143 L HN 0.398 nan 8.230 nan 0.000 0.433 144 R N -0.989 119.342 120.500 -0.281 0.000 2.092 144 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 144 R C 1.945 178.194 176.300 -0.086 0.000 1.119 144 R CA 1.229 57.281 56.100 -0.080 0.000 0.970 144 R CB -0.385 29.908 30.300 -0.012 0.000 0.864 144 R HN 0.331 nan 8.270 nan 0.000 0.440 145 A N 0.889 123.637 122.820 -0.120 0.000 2.238 145 A HA 0.221 4.541 4.320 -0.000 0.000 0.210 145 A C 1.066 178.591 177.584 -0.098 0.000 1.179 145 A CA 0.324 52.305 52.037 -0.092 0.000 0.827 145 A CB 0.124 19.070 19.000 -0.090 0.000 0.856 145 A HN 0.314 nan 8.150 nan 0.000 0.488 146 G N -1.125 107.592 108.800 -0.137 0.000 2.528 146 G HA2 0.441 4.401 3.960 -0.000 0.000 0.289 146 G HA3 0.441 4.401 3.960 -0.000 0.000 0.289 146 G C 0.419 175.289 174.900 -0.049 0.000 1.192 146 G CA -0.320 44.711 45.100 -0.116 0.000 0.921 146 G HN 0.233 nan 8.290 nan 0.000 0.512 147 K N -1.554 118.839 120.400 -0.011 0.000 2.306 147 K HA 0.164 4.484 4.320 -0.000 0.000 0.200 147 K C 0.291 177.049 176.600 0.264 0.000 1.083 147 K CA 0.337 56.669 56.287 0.075 0.000 0.959 147 K CB 0.415 32.905 32.500 -0.017 0.000 0.994 147 K HN 0.576 nan 8.250 nan 0.000 0.492 148 H N -0.243 118.795 119.070 -0.053 0.000 2.600 148 H HA 0.240 4.796 4.556 -0.000 0.000 0.357 148 H C -1.627 173.709 175.328 0.013 0.000 1.106 148 H CA -1.108 54.928 56.048 -0.022 0.000 1.193 148 H CB 2.288 31.971 29.762 -0.131 0.000 1.594 148 H HN -0.126 nan 8.280 nan 0.000 0.526 149 L N 4.235 125.559 121.223 0.168 0.000 2.270 149 L HA 0.245 4.584 4.340 -0.000 0.000 0.286 149 L C -0.343 176.652 176.870 0.208 0.000 1.059 149 L CA -0.305 54.624 54.840 0.149 0.000 0.839 149 L CB 0.023 42.170 42.059 0.146 0.000 1.221 149 L HN 0.417 nan 8.230 nan 0.000 0.431 150 K N 4.898 125.413 120.400 0.192 0.000 2.298 150 K HA 0.413 4.732 4.320 -0.000 0.000 0.280 150 K C -1.010 175.693 176.600 0.172 0.000 1.032 150 K CA -0.640 55.772 56.287 0.209 0.000 0.958 150 K CB 0.919 33.516 32.500 0.161 0.000 0.978 150 K HN 0.353 nan 8.250 nan 0.000 0.472 151 L N 1.975 123.294 121.223 0.160 0.000 2.325 151 L HA 0.560 4.900 4.340 -0.000 0.000 0.278 151 L C -0.158 176.767 176.870 0.091 0.000 1.023 151 L CA -0.671 54.237 54.840 0.112 0.000 0.811 151 L CB 1.260 43.367 42.059 0.080 0.000 1.249 151 L HN 0.739 nan 8.230 nan 0.000 0.431 152 A N 5.491 128.356 122.820 0.075 0.000 2.359 152 A HA 0.921 5.241 4.320 -0.000 0.000 0.303 152 A C -0.484 177.127 177.584 0.045 0.000 1.066 152 A CA -0.476 51.596 52.037 0.059 0.000 0.730 152 A CB 1.545 20.581 19.000 0.060 0.000 1.211 152 A HN 0.770 nan 8.150 nan 0.000 0.439 153 M N 0.102 119.724 119.600 0.036 0.000 2.843 153 M HA 0.725 5.205 4.480 -0.000 0.000 0.273 153 M C -1.203 175.112 176.300 0.025 0.000 1.286 153 M CA -0.552 54.764 55.300 0.027 0.000 0.807 153 M CB 1.756 34.369 32.600 0.021 0.000 1.684 153 M HN 0.323 nan 8.290 nan 0.000 0.458 154 T N 1.754 116.321 114.554 0.022 0.000 2.807 154 T HA 0.648 4.998 4.350 -0.000 0.000 0.279 154 T C -0.175 174.538 174.700 0.021 0.000 0.993 154 T CA -0.534 61.579 62.100 0.021 0.000 0.970 154 T CB 1.239 70.118 68.868 0.019 0.000 0.950 154 T HN 0.500 nan 8.240 nan 0.000 0.441 155 I N 2.302 122.885 120.570 0.021 0.000 2.441 155 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 155 I C 0.904 177.034 176.117 0.022 0.000 1.049 155 I CA -0.694 60.620 61.300 0.023 0.000 1.381 155 I CB 0.828 38.841 38.000 0.022 0.000 1.409 155 I HN 0.690 nan 8.210 nan 0.000 0.523 156 A N 6.332 129.167 122.820 0.025 0.000 2.797 156 A HA 0.644 4.964 4.320 -0.000 0.000 0.296 156 A C 0.229 177.824 177.584 0.018 0.000 1.580 156 A CA -0.014 52.035 52.037 0.021 0.000 1.277 156 A CB -0.623 18.390 19.000 0.023 0.000 1.101 156 A HN 0.834 nan 8.150 nan 0.000 0.562 157 A N 3.112 125.941 122.820 0.015 0.000 2.594 157 A HA 0.818 5.138 4.320 -0.000 0.000 0.291 157 A C -3.162 174.428 177.584 0.010 0.000 1.105 157 A CA -1.614 50.431 52.037 0.012 0.000 0.694 157 A CB 0.737 19.745 19.000 0.014 0.000 1.291 157 A HN 0.379 nan 8.150 nan 0.000 0.410 158 P HA 0.337 nan 4.420 nan 0.000 0.262 158 P C 1.008 178.313 177.300 0.009 0.000 1.199 158 P CA 2.127 65.232 63.100 0.008 0.000 0.763 158 P CB 0.544 32.248 31.700 0.006 0.000 0.790 159 G N 2.641 111.447 108.800 0.009 0.000 2.232 159 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.226 159 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.226 159 G C 0.062 174.969 174.900 0.011 0.000 0.996 159 G CA 0.025 45.131 45.100 0.009 0.000 0.626 159 G HN 0.560 nan 8.290 nan 0.000 0.509 160 E N 0.112 120.319 120.200 0.012 0.000 2.291 160 E HA -0.148 4.202 4.350 -0.000 0.000 0.181 160 E C -2.292 174.318 176.600 0.015 0.000 1.480 160 E CA 0.577 56.985 56.400 0.014 0.000 0.674 160 E CB -0.988 28.720 29.700 0.013 0.000 1.108 160 E HN 0.571 nan 8.360 nan 0.000 0.357 161 P HA 0.179 nan 4.420 nan 0.000 0.275 161 P C -2.383 174.929 177.300 0.020 0.000 1.228 161 P CA -1.251 61.859 63.100 0.017 0.000 0.786 161 P CB 0.341 32.051 31.700 0.017 0.000 0.927 162 P HA 0.202 nan 4.420 nan 0.000 0.277 162 P C -1.125 176.191 177.300 0.026 0.000 1.240 162 P CA -0.248 62.866 63.100 0.024 0.000 0.798 162 P CB 0.634 32.349 31.700 0.026 0.000 0.979 163 L N 3.366 124.606 121.223 0.027 0.000 2.318 163 L HA 0.430 4.770 4.340 -0.000 0.000 0.277 163 L C 0.309 177.202 176.870 0.037 0.000 1.008 163 L CA 0.175 55.031 54.840 0.028 0.000 0.846 163 L CB 0.341 42.411 42.059 0.019 0.000 1.220 163 L HN 0.170 nan 8.230 nan 0.000 0.423 164 N N 1.538 120.267 118.700 0.048 0.000 2.159 164 N HA 0.058 4.798 4.740 -0.000 0.000 0.217 164 N C 0.162 175.732 175.510 0.100 0.000 1.223 164 N CA 0.371 53.462 53.050 0.068 0.000 0.896 164 N CB 0.554 39.078 38.487 0.061 0.000 1.064 164 N HN 0.713 nan 8.380 nan 0.000 0.518 165 D N -0.316 120.140 120.400 0.093 0.000 2.339 165 D HA 0.046 4.686 4.640 -0.000 0.000 0.217 165 D C 0.267 176.654 176.300 0.145 0.000 1.050 165 D CA -0.116 53.971 54.000 0.145 0.000 0.856 165 D CB 0.152 41.018 40.800 0.110 0.000 0.922 165 D HN -0.059 nan 8.370 nan 0.000 0.518 166 L N 0.945 122.200 121.223 0.052 0.000 2.357 166 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 166 L C -0.252 176.631 176.870 0.022 0.000 1.080 166 L CA -0.688 54.081 54.840 -0.119 0.000 0.803 166 L CB 0.649 42.645 42.059 -0.106 0.000 1.174 166 L HN 0.093 nan 8.230 nan 0.000 0.443 167 F N 0.178 120.122 119.950 -0.010 0.000 2.741 167 F HA 0.765 5.292 4.527 -0.000 0.000 0.313 167 F C -1.220 174.539 175.800 -0.069 0.000 1.153 167 F CA -1.347 56.634 58.000 -0.032 0.000 0.931 167 F CB 1.091 40.046 39.000 -0.074 0.000 1.335 167 F HN 0.004 nan 8.300 nan 0.000 0.460 168 V N 1.850 121.890 119.914 0.210 0.000 2.448 168 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 168 V C -0.530 175.669 176.094 0.176 0.000 1.025 168 V CA -0.718 61.673 62.300 0.151 0.000 0.859 168 V CB 1.489 33.427 31.823 0.192 0.000 0.988 168 V HN 0.784 nan 8.190 nan 0.000 0.431 169 Q N 3.728 123.604 119.800 0.127 0.000 2.304 169 Q HA 0.379 4.719 4.340 -0.000 0.000 0.260 169 Q C 0.271 176.484 176.000 0.355 0.000 0.965 169 Q CA -0.140 55.727 55.803 0.105 0.000 0.898 169 Q CB 1.321 30.107 28.738 0.080 0.000 1.196 169 Q HN 0.650 nan 8.270 nan 0.000 0.402 170 L N 1.429 122.861 121.223 0.348 0.000 2.667 170 L HA 0.127 4.467 4.340 -0.000 0.000 0.232 170 L C 0.704 177.798 176.870 0.373 0.000 1.138 170 L CA -0.219 54.875 54.840 0.424 0.000 0.921 170 L CB 0.001 42.127 42.059 0.111 0.000 1.180 170 L HN 0.648 nan 8.230 nan 0.000 0.487 171 N N 1.616 120.522 118.700 0.344 0.000 2.429 171 N HA 0.014 4.754 4.740 -0.000 0.000 0.271 171 N C 0.981 176.704 175.510 0.354 0.000 1.272 171 N CA 1.260 54.470 53.050 0.266 0.000 0.921 171 N CB 0.769 39.372 38.487 0.194 0.000 1.128 171 N HN 0.398 nan 8.380 nan 0.000 0.481 172 G N 3.864 112.810 108.800 0.244 0.000 2.179 172 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 172 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 172 G C 0.502 175.422 174.900 0.033 0.000 0.990 172 G CA 0.150 45.382 45.100 0.220 0.000 0.646 172 G HN 0.601 nan 8.290 nan 0.000 0.517 173 F N 1.963 121.737 119.950 -0.294 0.000 2.102 173 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 173 F C 2.636 178.191 175.800 -0.408 0.000 1.105 173 F CA 2.648 60.235 58.000 -0.688 0.000 1.239 173 F CB -0.239 38.371 39.000 -0.649 0.000 0.991 173 F HN 0.215 nan 8.300 nan 0.000 0.474 174 S N 0.237 115.948 115.700 0.018 0.000 2.356 174 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 174 S C 1.879 176.382 174.600 -0.160 0.000 1.032 174 S CA 1.659 59.843 58.200 -0.027 0.000 1.005 174 S CB -0.457 62.751 63.200 0.014 0.000 0.867 174 S HN 0.449 nan 8.310 nan 0.000 0.449 175 N N 1.447 120.057 118.700 -0.150 0.000 2.188 175 N HA 0.046 4.785 4.740 -0.000 0.000 0.184 175 N C 1.744 176.928 175.510 -0.543 0.000 1.018 175 N CA 1.184 54.094 53.050 -0.233 0.000 0.858 175 N CB -0.642 37.810 38.487 -0.059 0.000 0.989 175 N HN 0.455 nan 8.380 nan 0.000 0.426 176 A N 0.694 123.216 122.820 -0.498 0.000 1.930 176 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 176 A C 2.167 179.444 177.584 -0.512 0.000 1.175 176 A CA 0.779 52.473 52.037 -0.572 0.000 0.627 176 A CB -0.543 18.286 19.000 -0.285 0.000 0.815 176 A HN 0.208 nan 8.150 nan 0.000 0.443 177 L N 0.389 121.293 121.223 -0.533 0.000 2.093 177 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 177 L C 1.716 178.424 176.870 -0.271 0.000 1.085 177 L CA 1.906 56.492 54.840 -0.423 0.000 0.755 177 L CB -0.854 40.937 42.059 -0.448 0.000 0.904 177 L HN 0.302 nan 8.230 nan 0.000 0.435 178 N N -0.123 118.419 118.700 -0.263 0.000 2.149 178 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 178 N C 1.986 177.371 175.510 -0.207 0.000 1.019 178 N CA 1.183 54.115 53.050 -0.197 0.000 0.857 178 N CB -0.339 38.042 38.487 -0.177 0.000 0.997 178 N HN 0.232 nan 8.380 nan 0.000 0.426 179 R N 0.711 121.018 120.500 -0.323 0.000 2.092 179 R HA 0.070 4.410 4.340 -0.000 0.000 0.231 179 R C 1.819 178.019 176.300 -0.167 0.000 1.119 179 R CA 0.757 56.693 56.100 -0.274 0.000 0.970 179 R CB -0.826 29.187 30.300 -0.478 0.000 0.864 179 R HN 0.092 nan 8.270 nan 0.000 0.440 180 L N 0.206 121.320 121.223 -0.182 0.000 2.083 180 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 180 L C 2.080 178.901 176.870 -0.082 0.000 1.083 180 L CA 1.537 56.307 54.840 -0.116 0.000 0.752 180 L CB -0.401 41.583 42.059 -0.126 0.000 0.899 180 L HN 0.231 nan 8.230 nan 0.000 0.433 181 I N -1.228 119.290 120.570 -0.087 0.000 2.252 181 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 181 I C 2.512 178.610 176.117 -0.032 0.000 1.102 181 I CA 1.179 62.450 61.300 -0.048 0.000 1.385 181 I CB -0.527 37.446 38.000 -0.045 0.000 1.064 181 I HN 0.217 nan 8.210 nan 0.000 0.414 182 A N 0.595 123.387 122.820 -0.046 0.000 1.972 182 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 182 A C 2.255 179.827 177.584 -0.020 0.000 1.169 182 A CA 1.320 53.341 52.037 -0.026 0.000 0.635 182 A CB -0.733 18.246 19.000 -0.036 0.000 0.810 182 A HN 0.398 nan 8.150 nan 0.000 0.446 183 L N -1.024 120.177 121.223 -0.036 0.000 2.313 183 L HA -0.135 4.204 4.340 -0.000 0.000 0.214 183 L C 2.745 179.584 176.870 -0.053 0.000 1.119 183 L CA 0.786 55.605 54.840 -0.034 0.000 0.809 183 L CB -0.304 41.734 42.059 -0.035 0.000 0.933 183 L HN 0.464 nan 8.230 nan 0.000 0.449 184 Q N -0.034 119.724 119.800 -0.069 0.000 2.119 184 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 184 Q C 2.098 177.978 176.000 -0.199 0.000 0.972 184 Q CA 1.310 57.022 55.803 -0.151 0.000 0.847 184 Q CB 0.125 28.792 28.738 -0.119 0.000 0.903 184 Q HN 0.368 nan 8.270 nan 0.000 0.433 185 K N 0.607 121.012 120.400 0.009 0.000 2.148 185 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 185 K C 1.667 178.339 176.600 0.120 0.000 1.050 185 K CA 0.954 57.347 56.287 0.177 0.000 0.942 185 K CB 0.183 32.755 32.500 0.120 0.000 0.724 185 K HN 0.184 nan 8.250 nan 0.000 0.446 186 E N -0.351 119.870 120.200 0.034 0.000 2.268 186 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 186 E C 1.460 178.065 176.600 0.009 0.000 0.995 186 E CA 0.638 57.051 56.400 0.022 0.000 0.836 186 E CB 0.103 29.807 29.700 0.007 0.000 0.763 186 E HN 0.390 nan 8.360 nan 0.000 0.491 187 G N -0.018 108.757 108.800 -0.042 0.000 3.078 187 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.163 187 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.163 187 G C -0.379 174.521 174.900 -0.000 0.000 1.894 187 G CA 0.281 45.340 45.100 -0.068 0.000 0.951 187 G HN 0.331 nan 8.290 nan 0.000 0.446 188 H N 0.000 119.074 119.070 0.007 0.000 2.539 188 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 188 H CA 0.000 56.051 56.048 0.006 0.000 1.023 188 H CB 0.000 29.764 29.762 0.004 0.000 1.292 188 H HN 0.000 nan 8.280 nan 0.000 0.496