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 1xk1_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSHGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYESRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.290 177.300 -0.017 0.000 1.155 10 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 10 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 11 Q N -0.671 119.119 119.800 -0.016 0.000 2.269 11 Q HA 0.040 4.379 4.340 -0.002 0.000 0.201 11 Q C -0.341 175.645 176.000 -0.024 0.000 0.946 11 Q CA 0.712 56.504 55.803 -0.018 0.000 0.877 11 Q CB -0.118 28.611 28.738 -0.015 0.000 0.963 11 Q HN 0.340 nan 8.270 nan 0.000 0.472 12 D N 1.809 122.195 120.400 -0.024 0.000 2.450 12 D HA -0.020 4.619 4.640 -0.002 0.000 0.247 12 D C 1.004 177.280 176.300 -0.041 0.000 1.162 12 D CA -0.046 53.936 54.000 -0.030 0.000 0.879 12 D CB 1.483 42.267 40.800 -0.025 0.000 1.163 12 D HN 0.108 nan 8.370 nan 0.000 0.472 13 L N 4.152 125.344 121.223 -0.051 0.000 2.051 13 L HA -0.297 4.042 4.340 -0.002 0.000 0.214 13 L C 2.190 178.999 176.870 -0.101 0.000 1.076 13 L CA 2.246 57.043 54.840 -0.073 0.000 0.758 13 L CB -0.961 41.051 42.059 -0.078 0.000 0.890 13 L HN 0.497 nan 8.230 nan 0.000 0.433 14 S N -1.101 114.549 115.700 -0.084 0.000 2.359 14 S HA -0.254 4.215 4.470 -0.002 0.000 0.224 14 S C 1.800 176.372 174.600 -0.045 0.000 1.035 14 S CA 1.531 59.686 58.200 -0.074 0.000 1.018 14 S CB -0.902 62.293 63.200 -0.008 0.000 0.876 14 S HN 0.691 nan 8.310 nan 0.000 0.448 15 E N 1.733 121.918 120.200 -0.026 0.000 2.152 15 E HA 0.050 4.399 4.350 -0.002 0.000 0.192 15 E C 2.457 179.045 176.600 -0.020 0.000 0.983 15 E CA 0.793 57.187 56.400 -0.010 0.000 0.818 15 E CB -0.382 29.313 29.700 -0.008 0.000 0.758 15 E HN 0.697 nan 8.360 nan 0.000 0.467 16 A N 1.369 124.166 122.820 -0.039 0.000 1.902 16 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 16 A C 2.191 179.748 177.584 -0.045 0.000 1.181 16 A CA 0.957 52.971 52.037 -0.038 0.000 0.623 16 A CB -0.560 18.415 19.000 -0.042 0.000 0.818 16 A HN 0.117 nan 8.150 nan 0.000 0.443 17 L N -0.840 120.328 121.223 -0.090 0.000 2.027 17 L HA -0.194 4.145 4.340 -0.002 0.000 0.206 17 L C 2.643 179.533 176.870 0.033 0.000 1.074 17 L CA 1.948 56.723 54.840 -0.108 0.000 0.745 17 L CB -0.397 41.393 42.059 -0.449 0.000 0.898 17 L HN 0.441 nan 8.230 nan 0.000 0.433 18 K N 0.327 120.766 120.400 0.066 0.000 2.009 18 K HA -0.280 4.039 4.320 -0.002 0.000 0.210 18 K C 2.097 178.719 176.600 0.037 0.000 1.049 18 K CA 1.999 58.357 56.287 0.118 0.000 0.929 18 K CB -0.083 32.476 32.500 0.098 0.000 0.714 18 K HN 0.237 nan 8.250 nan 0.000 0.440 19 E N -0.243 119.963 120.200 0.010 0.000 2.058 19 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 19 E C 1.701 178.289 176.600 -0.021 0.000 0.997 19 E CA 1.275 57.670 56.400 -0.008 0.000 0.801 19 E CB -0.175 29.519 29.700 -0.009 0.000 0.746 19 E HN 0.431 nan 8.360 nan 0.000 0.450 20 A N 0.158 122.967 122.820 -0.020 0.000 2.015 20 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 20 A C 2.223 179.768 177.584 -0.065 0.000 1.163 20 A CA 1.798 53.816 52.037 -0.031 0.000 0.646 20 A CB -0.565 18.423 19.000 -0.020 0.000 0.806 20 A HN 0.473 nan 8.150 nan 0.000 0.448 21 T N -3.760 110.742 114.554 -0.086 0.000 3.069 21 T HA 0.169 4.518 4.350 -0.002 0.000 0.252 21 T C 1.428 175.969 174.700 -0.266 0.000 1.053 21 T CA 0.667 62.609 62.100 -0.263 0.000 0.964 21 T CB 0.213 68.872 68.868 -0.348 0.000 1.005 21 T HN 0.231 nan 8.240 nan 0.000 0.532 22 K N 2.303 122.633 120.400 -0.117 0.000 2.063 22 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 22 K C 2.147 178.719 176.600 -0.048 0.000 1.048 22 K CA 1.861 58.108 56.287 -0.068 0.000 0.928 22 K CB -0.375 32.101 32.500 -0.040 0.000 0.713 22 K HN 0.599 nan 8.250 nan 0.000 0.442 23 E N -0.331 119.827 120.200 -0.070 0.000 2.017 23 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 23 E C 1.723 178.286 176.600 -0.060 0.000 0.997 23 E CA 1.947 58.318 56.400 -0.049 0.000 0.804 23 E CB -0.045 29.628 29.700 -0.046 0.000 0.757 23 E HN 0.202 nan 8.360 nan 0.000 0.448 24 V N -0.827 118.999 119.914 -0.146 0.000 2.759 24 V HA -0.172 3.947 4.120 -0.002 0.000 0.256 24 V C 2.420 178.452 176.094 -0.104 0.000 1.080 24 V CA 2.041 64.257 62.300 -0.139 0.000 1.101 24 V CB -0.728 30.972 31.823 -0.205 0.000 0.698 24 V HN 0.383 nan 8.190 nan 0.000 0.477 25 H N 1.276 120.180 119.070 -0.277 0.000 2.372 25 H HA -0.062 4.493 4.556 -0.002 0.000 0.301 25 H C 2.210 177.569 175.328 0.052 0.000 1.065 25 H CA 2.105 58.143 56.048 -0.017 0.000 1.364 25 H CB -0.113 29.638 29.762 -0.019 0.000 1.406 25 H HN 0.466 nan 8.280 nan 0.000 0.521 26 T N 0.855 115.513 114.554 0.173 0.000 2.915 26 T HA -0.131 4.218 4.350 -0.002 0.000 0.269 26 T C 1.950 176.683 174.700 0.055 0.000 1.071 26 T CA 1.215 63.390 62.100 0.124 0.000 1.132 26 T CB 0.001 68.916 68.868 0.078 0.000 0.878 26 T HN 0.444 nan 8.240 nan 0.000 0.479 27 Q N 0.594 120.418 119.800 0.039 0.000 2.046 27 Q HA -0.045 4.294 4.340 -0.002 0.000 0.200 27 Q C 2.569 178.593 176.000 0.041 0.000 0.975 27 Q CA 1.331 57.156 55.803 0.037 0.000 0.836 27 Q CB -0.272 28.488 28.738 0.037 0.000 0.896 27 Q HN 0.522 nan 8.270 nan 0.000 0.428 28 A N 1.006 123.853 122.820 0.045 0.000 1.978 28 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 28 A C 1.605 179.165 177.584 -0.041 0.000 1.170 28 A CA 1.649 53.713 52.037 0.045 0.000 0.636 28 A CB -0.499 18.538 19.000 0.062 0.000 0.810 28 A HN 0.529 nan 8.150 nan 0.000 0.448 29 E N -0.543 119.617 120.200 -0.067 0.000 2.516 29 E HA -0.086 4.263 4.350 -0.002 0.000 0.199 29 E C 0.404 176.983 176.600 -0.036 0.000 1.069 29 E CA 0.514 56.872 56.400 -0.070 0.000 0.876 29 E CB -0.041 29.646 29.700 -0.021 0.000 0.843 29 E HN 0.601 nan 8.360 nan 0.000 0.530 30 N N -0.182 118.513 118.700 -0.008 0.000 2.171 30 N HA 0.104 4.843 4.740 -0.002 0.000 0.212 30 N C -0.483 175.040 175.510 0.023 0.000 1.184 30 N CA -0.017 53.037 53.050 0.007 0.000 0.888 30 N CB 1.014 39.512 38.487 0.019 0.000 1.038 30 N HN -0.020 nan 8.380 nan 0.000 0.517 31 A N 0.981 123.822 122.820 0.035 0.000 2.438 31 A HA 0.069 4.388 4.320 -0.002 0.000 0.280 31 A C 1.425 179.050 177.584 0.068 0.000 1.160 31 A CA -0.228 51.858 52.037 0.082 0.000 0.821 31 A CB -0.103 18.988 19.000 0.153 0.000 1.101 31 A HN 0.381 nan 8.150 nan 0.000 0.515 32 E N 2.631 122.881 120.200 0.082 0.000 2.239 32 E HA -0.338 4.011 4.350 -0.002 0.000 0.240 32 E C 1.343 177.994 176.600 0.084 0.000 1.079 32 E CA 2.516 58.963 56.400 0.079 0.000 0.991 32 E CB -0.370 29.391 29.700 0.102 0.000 0.863 32 E HN 0.831 nan 8.360 nan 0.000 0.491 33 F N 0.511 120.468 119.950 0.011 0.000 2.063 33 F HA -0.274 4.252 4.527 -0.002 0.000 0.298 33 F C 2.386 178.140 175.800 -0.077 0.000 1.109 33 F CA 2.153 60.153 58.000 0.000 0.000 1.212 33 F CB -0.271 38.762 39.000 0.055 0.000 0.973 33 F HN 0.162 nan 8.300 nan 0.000 0.480 34 M N -0.024 119.454 119.600 -0.202 0.000 2.296 34 M HA -0.147 4.332 4.480 -0.002 0.000 0.265 34 M C 2.180 178.334 176.300 -0.243 0.000 1.064 34 M CA 1.389 56.446 55.300 -0.405 0.000 1.109 34 M CB -0.947 31.382 32.600 -0.451 0.000 1.396 34 M HN 0.231 nan 8.290 nan 0.000 0.430 35 R N 0.138 120.557 120.500 -0.135 0.000 2.061 35 R HA -0.103 4.236 4.340 -0.002 0.000 0.230 35 R C 1.905 178.154 176.300 -0.084 0.000 1.140 35 R CA 1.641 57.690 56.100 -0.085 0.000 0.940 35 R CB -0.654 29.624 30.300 -0.038 0.000 0.839 35 R HN 0.563 nan 8.270 nan 0.000 0.429 36 N N 0.297 118.937 118.700 -0.100 0.000 2.036 36 N HA -0.221 4.518 4.740 -0.002 0.000 0.195 36 N C 1.755 177.206 175.510 -0.098 0.000 1.037 36 N CA 1.288 54.277 53.050 -0.103 0.000 0.855 36 N CB -0.316 38.100 38.487 -0.118 0.000 1.033 36 N HN 0.034 nan 8.380 nan 0.000 0.423 37 F N 2.338 122.054 119.950 -0.390 0.000 2.043 37 F HA -0.266 4.260 4.527 -0.002 0.000 0.297 37 F C 2.681 178.348 175.800 -0.221 0.000 1.121 37 F CA 1.662 59.450 58.000 -0.353 0.000 1.199 37 F CB -0.940 37.759 39.000 -0.502 0.000 0.968 37 F HN 0.076 nan 8.300 nan 0.000 0.478 38 Q N 0.549 120.417 119.800 0.114 0.000 2.173 38 Q HA -0.284 4.055 4.340 -0.002 0.000 0.208 38 Q C 1.644 177.660 176.000 0.026 0.000 0.989 38 Q CA 2.458 58.267 55.803 0.011 0.000 0.872 38 Q CB -0.308 28.374 28.738 -0.092 0.000 0.909 38 Q HN 0.638 nan 8.270 nan 0.000 0.420 39 K N -2.035 118.366 120.400 0.002 0.000 2.437 39 K HA 0.224 4.543 4.320 -0.002 0.000 0.198 39 K C 0.781 177.368 176.600 -0.022 0.000 1.024 39 K CA 0.557 56.837 56.287 -0.012 0.000 1.148 39 K CB 0.547 33.033 32.500 -0.023 0.000 0.860 39 K HN 0.271 nan 8.250 nan 0.000 0.515 40 G N 0.999 109.786 108.800 -0.022 0.000 2.175 40 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.244 40 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.244 40 G C -0.423 174.405 174.900 -0.121 0.000 0.982 40 G CA -0.057 45.001 45.100 -0.070 0.000 0.641 40 G HN 0.481 nan 8.290 nan 0.000 0.527 41 Q N 0.112 119.841 119.800 -0.118 0.000 2.337 41 Q HA 0.638 4.977 4.340 -0.002 0.000 0.255 41 Q C -0.547 175.320 176.000 -0.222 0.000 0.997 41 Q CA -0.090 55.633 55.803 -0.133 0.000 0.925 41 Q CB 2.394 31.078 28.738 -0.091 0.000 1.212 41 Q HN 0.596 nan 8.270 nan 0.000 0.436 42 V N 1.902 121.673 119.914 -0.239 0.000 2.971 42 V HA 0.375 4.493 4.120 -0.002 0.000 0.281 42 V C -0.841 175.132 176.094 -0.202 0.000 1.470 42 V CA -0.390 61.732 62.300 -0.296 0.000 0.966 42 V CB 2.496 33.935 31.823 -0.640 0.000 1.156 42 V HN 0.916 nan 8.190 nan 0.000 0.441 43 T N 2.977 117.465 114.554 -0.110 0.000 2.919 43 T HA 0.561 4.910 4.350 -0.002 0.000 0.282 43 T C 0.986 175.652 174.700 -0.057 0.000 1.020 43 T CA -0.474 61.584 62.100 -0.070 0.000 0.994 43 T CB 1.740 70.595 68.868 -0.023 0.000 1.180 43 T HN 0.694 nan 8.240 nan 0.000 0.566 44 R N 0.021 120.502 120.500 -0.032 0.000 2.092 44 R HA -0.053 4.286 4.340 -0.002 0.000 0.231 44 R C 1.572 177.833 176.300 -0.065 0.000 1.119 44 R CA 1.625 57.710 56.100 -0.025 0.000 0.970 44 R CB -0.435 29.917 30.300 0.086 0.000 0.864 44 R HN 0.661 nan 8.270 nan 0.000 0.440 45 D N -0.532 119.853 120.400 -0.026 0.000 2.178 45 D HA -0.068 4.571 4.640 -0.002 0.000 0.202 45 D C 1.808 178.111 176.300 0.005 0.000 0.974 45 D CA 1.261 55.246 54.000 -0.025 0.000 0.841 45 D CB -0.266 40.534 40.800 0.000 0.000 0.953 45 D HN 0.334 nan 8.370 nan 0.000 0.478 46 G N -0.513 108.322 108.800 0.057 0.000 2.394 46 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.215 46 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.215 46 G C 1.421 176.433 174.900 0.185 0.000 1.165 46 G CA -0.005 45.197 45.100 0.170 0.000 0.784 46 G HN 0.193 nan 8.290 nan 0.000 0.535 47 F N 1.658 121.545 119.950 -0.105 0.000 2.075 47 F HA 0.028 4.554 4.527 -0.001 0.000 0.297 47 F C 2.700 178.327 175.800 -0.289 0.000 1.113 47 F CA 1.683 59.564 58.000 -0.198 0.000 1.218 47 F CB -0.153 38.584 39.000 -0.438 0.000 0.984 47 F HN 0.018 nan 8.300 nan 0.000 0.472 48 K N 0.098 120.279 120.400 -0.365 0.000 2.074 48 K HA -0.223 4.096 4.320 -0.002 0.000 0.209 48 K C 2.189 178.749 176.600 -0.066 0.000 1.048 48 K CA 1.803 57.861 56.287 -0.381 0.000 0.926 48 K CB -0.532 31.723 32.500 -0.408 0.000 0.713 48 K HN 0.346 nan 8.250 nan 0.000 0.444 49 L N 0.464 121.681 121.223 -0.010 0.000 2.046 49 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 49 L C 2.262 179.129 176.870 -0.006 0.000 1.077 49 L CA 0.951 55.817 54.840 0.042 0.000 0.747 49 L CB -0.249 41.815 42.059 0.009 0.000 0.896 49 L HN 0.048 nan 8.230 nan 0.000 0.432 50 V N -0.515 119.378 119.914 -0.035 0.000 2.261 50 V HA -0.327 3.792 4.120 -0.002 0.000 0.246 50 V C 2.566 178.567 176.094 -0.155 0.000 1.047 50 V CA 1.589 63.883 62.300 -0.009 0.000 1.015 50 V CB -0.398 31.483 31.823 0.097 0.000 0.642 50 V HN 0.370 nan 8.190 nan 0.000 0.446 51 M N -0.088 119.317 119.600 -0.326 0.000 2.108 51 M HA -0.151 4.328 4.480 -0.002 0.000 0.261 51 M C 2.399 178.610 176.300 -0.147 0.000 1.066 51 M CA 2.256 57.358 55.300 -0.330 0.000 1.107 51 M CB -1.602 30.776 32.600 -0.370 0.000 1.356 51 M HN 0.417 nan 8.290 nan 0.000 0.406 52 A N -0.124 122.680 122.820 -0.027 0.000 1.902 52 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 52 A C 2.511 180.153 177.584 0.096 0.000 1.181 52 A CA 2.111 54.162 52.037 0.024 0.000 0.623 52 A CB -0.805 18.241 19.000 0.077 0.000 0.818 52 A HN 0.492 nan 8.150 nan 0.000 0.443 53 S N 0.113 115.855 115.700 0.068 0.000 2.353 53 S HA -0.158 4.311 4.470 -0.002 0.000 0.222 53 S C 1.855 176.437 174.600 -0.030 0.000 1.035 53 S CA 1.623 59.859 58.200 0.060 0.000 1.025 53 S CB -0.575 62.612 63.200 -0.021 0.000 0.902 53 S HN 0.507 nan 8.310 nan 0.000 0.440 54 L N -0.057 121.096 121.223 -0.118 0.000 2.012 54 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 54 L C 2.391 179.229 176.870 -0.053 0.000 1.073 54 L CA 1.815 56.553 54.840 -0.170 0.000 0.748 54 L CB -0.703 41.086 42.059 -0.449 0.000 0.891 54 L HN 0.331 nan 8.230 nan 0.000 0.431 55 Y N 0.632 120.822 120.300 -0.183 0.000 2.081 55 Y HA -0.362 4.188 4.550 -0.001 0.000 0.280 55 Y C 2.633 178.456 175.900 -0.128 0.000 1.163 55 Y CA 2.114 60.115 58.100 -0.164 0.000 1.135 55 Y CB -0.619 37.681 38.460 -0.266 0.000 0.970 55 Y HN 0.210 nan 8.280 nan 0.000 0.498 56 H N -0.625 118.360 119.070 -0.142 0.000 2.353 56 H HA -0.143 4.412 4.556 -0.002 0.000 0.300 56 H C 2.349 177.500 175.328 -0.294 0.000 1.090 56 H CA 2.042 57.939 56.048 -0.252 0.000 1.327 56 H CB -0.241 29.498 29.762 -0.039 0.000 1.383 56 H HN 0.348 nan 8.280 nan 0.000 0.508 57 I N -0.324 120.118 120.570 -0.213 0.000 2.179 57 I HA -0.312 3.857 4.170 -0.002 0.000 0.242 57 I C 1.640 177.491 176.117 -0.444 0.000 1.088 57 I CA 1.331 62.332 61.300 -0.497 0.000 1.357 57 I CB -0.278 37.249 38.000 -0.788 0.000 1.051 57 I HN 0.265 nan 8.210 nan 0.000 0.409 58 Y N 0.261 120.398 120.300 -0.272 0.000 2.293 58 Y HA -0.151 4.398 4.550 -0.002 0.000 0.291 58 Y C 2.495 178.296 175.900 -0.166 0.000 1.137 58 Y CA 1.006 59.001 58.100 -0.175 0.000 1.202 58 Y CB -0.543 37.870 38.460 -0.078 0.000 0.990 58 Y HN -0.105 nan 8.280 nan 0.000 0.537 59 V N -0.514 119.311 119.914 -0.148 0.000 2.343 59 V HA -0.348 3.771 4.120 -0.002 0.000 0.247 59 V C 2.441 178.488 176.094 -0.078 0.000 1.051 59 V CA 1.842 64.040 62.300 -0.170 0.000 1.036 59 V CB -1.231 30.360 31.823 -0.387 0.000 0.654 59 V HN 0.451 nan 8.190 nan 0.000 0.451 60 A N -0.358 122.380 122.820 -0.137 0.000 1.873 60 A HA -0.151 4.168 4.320 -0.002 0.000 0.215 60 A C 2.133 179.598 177.584 -0.198 0.000 1.186 60 A CA 1.880 53.802 52.037 -0.191 0.000 0.616 60 A CB -0.579 18.165 19.000 -0.428 0.000 0.823 60 A HN 0.446 nan 8.150 nan 0.000 0.442 61 L N 0.129 121.237 121.223 -0.193 0.000 2.012 61 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 61 L C 2.039 178.928 176.870 0.031 0.000 1.073 61 L CA 2.608 57.377 54.840 -0.117 0.000 0.748 61 L CB -0.709 41.247 42.059 -0.171 0.000 0.891 61 L HN 0.507 nan 8.230 nan 0.000 0.431 62 E N -0.919 119.354 120.200 0.122 0.000 2.274 62 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 62 E C 2.044 178.714 176.600 0.117 0.000 0.996 62 E CA 0.847 57.363 56.400 0.194 0.000 0.840 62 E CB 0.014 29.866 29.700 0.253 0.000 0.772 62 E HN 0.608 nan 8.360 nan 0.000 0.491 63 E N 0.539 120.783 120.200 0.073 0.000 2.072 63 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 63 E C 1.592 178.219 176.600 0.044 0.000 0.985 63 E CA 0.804 57.247 56.400 0.071 0.000 0.801 63 E CB 0.266 30.035 29.700 0.114 0.000 0.750 63 E HN 0.126 nan 8.360 nan 0.000 0.452 64 E N 0.385 120.594 120.200 0.015 0.000 2.158 64 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 64 E C 2.160 178.677 176.600 -0.137 0.000 0.982 64 E CA 0.443 56.819 56.400 -0.039 0.000 0.823 64 E CB -0.037 29.624 29.700 -0.065 0.000 0.766 64 E HN 0.421 nan 8.360 nan 0.000 0.468 65 I N 1.257 121.743 120.570 -0.140 0.000 2.315 65 I HA -0.215 3.954 4.170 -0.002 0.000 0.248 65 I C 2.264 178.307 176.117 -0.124 0.000 1.117 65 I CA 0.919 62.061 61.300 -0.264 0.000 1.404 65 I CB -0.072 37.939 38.000 0.018 0.000 1.071 65 I HN -0.018 nan 8.210 nan 0.000 0.419 66 E N 0.623 120.820 120.200 -0.006 0.000 2.072 66 E HA -0.221 4.128 4.350 -0.002 0.000 0.191 66 E C 2.174 178.725 176.600 -0.082 0.000 0.985 66 E CA 0.896 57.286 56.400 -0.016 0.000 0.801 66 E CB -0.326 29.402 29.700 0.047 0.000 0.750 66 E HN 0.385 nan 8.360 nan 0.000 0.452 67 R N 0.750 121.210 120.500 -0.066 0.000 2.120 67 R HA -0.096 4.243 4.340 -0.002 0.000 0.234 67 R C 0.409 176.656 176.300 -0.089 0.000 1.123 67 R CA 1.385 57.447 56.100 -0.063 0.000 0.975 67 R CB 0.015 30.291 30.300 -0.040 0.000 0.866 67 R HN 0.066 nan 8.270 nan 0.000 0.446 68 N N 0.064 118.684 118.700 -0.134 0.000 2.234 68 N HA 0.009 4.748 4.740 -0.002 0.000 0.227 68 N C 0.548 175.995 175.510 -0.106 0.000 1.151 68 N CA -0.182 52.800 53.050 -0.114 0.000 0.865 68 N CB 0.847 39.263 38.487 -0.119 0.000 1.066 68 N HN 0.273 nan 8.380 nan 0.000 0.515 69 K N 0.891 121.158 120.400 -0.221 0.000 2.152 69 K HA -0.107 4.212 4.320 -0.002 0.000 0.206 69 K C 0.831 177.290 176.600 -0.235 0.000 1.048 69 K CA 1.286 57.331 56.287 -0.403 0.000 0.933 69 K CB 0.011 31.905 32.500 -1.011 0.000 0.721 69 K HN 0.263 nan 8.250 nan 0.000 0.447 70 E N 1.216 121.328 120.200 -0.146 0.000 2.479 70 E HA 0.042 4.391 4.350 -0.002 0.000 0.193 70 E C -0.132 176.454 176.600 -0.024 0.000 1.049 70 E CA -0.300 56.054 56.400 -0.077 0.000 0.870 70 E CB 0.670 30.330 29.700 -0.067 0.000 0.944 70 E HN 0.228 nan 8.360 nan 0.000 0.492 71 S N 1.707 117.409 115.700 0.003 0.000 2.565 71 S HA 0.094 4.563 4.470 -0.002 0.000 0.276 71 S C -1.487 173.141 174.600 0.046 0.000 1.326 71 S CA -1.572 56.645 58.200 0.028 0.000 1.045 71 S CB 0.859 64.086 63.200 0.045 0.000 0.918 71 S HN -0.071 nan 8.310 nan 0.000 0.505 72 P HA -0.054 nan 4.420 nan 0.000 0.223 72 P C 1.450 178.769 177.300 0.031 0.000 1.151 72 P CA 0.941 64.051 63.100 0.017 0.000 0.787 72 P CB -0.380 31.324 31.700 0.007 0.000 0.788 73 V N -5.723 114.232 119.914 0.068 0.000 3.141 73 V HA 0.017 4.136 4.120 -0.002 0.000 0.265 73 V C 1.681 177.873 176.094 0.164 0.000 1.126 73 V CA 1.206 63.563 62.300 0.094 0.000 1.141 73 V CB -1.440 30.446 31.823 0.106 0.000 0.743 73 V HN -0.041 nan 8.190 nan 0.000 0.492 74 F N -0.215 119.739 119.950 0.007 0.000 2.767 74 F HA 0.609 5.134 4.527 -0.002 0.000 0.329 74 F C 2.250 178.055 175.800 0.008 0.000 0.912 74 F CA 0.405 58.422 58.000 0.027 0.000 1.115 74 F CB 0.035 39.067 39.000 0.053 0.000 0.936 74 F HN 0.082 nan 8.300 nan 0.000 0.624 75 A N 1.685 124.549 122.820 0.074 0.000 1.929 75 A HA -0.242 4.077 4.320 -0.002 0.000 0.221 75 A C -0.446 177.055 177.584 -0.138 0.000 1.211 75 A CA 2.637 54.676 52.037 0.003 0.000 0.657 75 A CB -2.211 16.783 19.000 -0.010 0.000 0.827 75 A HN 0.372 nan 8.150 nan 0.000 0.462 76 P HA -0.088 nan 4.420 nan 0.000 0.219 76 P C 1.010 178.040 177.300 -0.451 0.000 1.146 76 P CA 1.697 64.635 63.100 -0.271 0.000 0.808 76 P CB -0.135 31.440 31.700 -0.208 0.000 0.779 77 V N -6.004 113.558 119.914 -0.586 0.000 3.177 77 V HA 0.241 4.360 4.120 -0.002 0.000 0.342 77 V C 0.011 175.847 176.094 -0.429 0.000 1.379 77 V CA -0.762 61.159 62.300 -0.632 0.000 1.191 77 V CB -1.539 29.829 31.823 -0.760 0.000 1.167 77 V HN -0.070 nan 8.190 nan 0.000 0.471 78 Y N 1.880 121.862 120.300 -0.531 0.000 2.556 78 Y HA 0.639 5.189 4.550 0.001 0.000 0.352 78 Y C -0.705 174.997 175.900 -0.331 0.000 1.006 78 Y CA -1.952 56.082 58.100 -0.110 0.000 1.277 78 Y CB 0.474 38.956 38.460 0.037 0.000 1.136 78 Y HN 0.285 nan 8.280 nan 0.000 0.523 79 F N 8.990 128.856 119.950 -0.140 0.000 2.531 79 F HA 0.330 4.857 4.527 -0.000 0.000 0.333 79 F C -1.606 174.046 175.800 -0.247 0.000 1.292 79 F CA -2.400 55.518 58.000 -0.137 0.000 1.184 79 F CB 0.666 39.766 39.000 0.167 0.000 1.426 79 F HN 0.387 nan 8.300 nan 0.000 0.559 80 P HA -0.231 nan 4.420 nan 0.000 0.213 80 P C 1.319 178.680 177.300 0.102 0.000 1.170 80 P CA 1.813 64.797 63.100 -0.194 0.000 0.902 80 P CB 0.551 32.048 31.700 -0.339 0.000 0.789 81 E N 0.100 120.351 120.200 0.085 0.000 2.077 81 E HA -0.169 4.179 4.350 -0.002 0.000 0.193 81 E C 2.036 178.711 176.600 0.124 0.000 0.989 81 E CA 1.245 57.755 56.400 0.184 0.000 0.800 81 E CB -0.443 29.315 29.700 0.097 0.000 0.746 81 E HN 0.393 nan 8.360 nan 0.000 0.452 82 E N 0.148 120.364 120.200 0.026 0.000 2.107 82 E HA -0.031 4.318 4.350 -0.002 0.000 0.191 82 E C 1.978 178.426 176.600 -0.252 0.000 0.982 82 E CA 0.686 56.973 56.400 -0.188 0.000 0.809 82 E CB 0.060 29.536 29.700 -0.373 0.000 0.756 82 E HN 0.185 nan 8.360 nan 0.000 0.459 83 L N 0.409 121.535 121.223 -0.161 0.000 2.672 83 L HA 0.134 4.473 4.340 -0.002 0.000 0.236 83 L C 0.685 177.532 176.870 -0.039 0.000 1.092 83 L CA -0.346 54.381 54.840 -0.188 0.000 0.887 83 L CB -0.287 41.391 42.059 -0.634 0.000 1.168 83 L HN 0.286 nan 8.230 nan 0.000 0.502 84 H N 1.116 120.177 119.070 -0.014 0.000 3.140 84 H HA 0.013 4.568 4.556 -0.002 0.000 0.316 84 H C 0.053 175.338 175.328 -0.071 0.000 0.986 84 H CA 0.206 56.277 56.048 0.038 0.000 1.397 84 H CB 0.850 30.631 29.762 0.032 0.000 1.377 84 H HN 0.130 nan 8.280 nan 0.000 0.585 85 R N 2.978 123.427 120.500 -0.086 0.000 2.469 85 R HA 0.024 4.363 4.340 -0.002 0.000 0.250 85 R C 2.052 178.289 176.300 -0.106 0.000 0.909 85 R CA 0.028 55.933 56.100 -0.325 0.000 1.050 85 R CB -0.001 29.823 30.300 -0.793 0.000 1.256 85 R HN 0.685 nan 8.270 nan 0.000 0.550 86 K N 1.487 121.922 120.400 0.058 0.000 2.009 86 K HA -0.106 4.213 4.320 -0.002 0.000 0.210 86 K C 1.884 178.573 176.600 0.147 0.000 1.049 86 K CA 1.825 58.189 56.287 0.127 0.000 0.929 86 K CB -0.035 32.553 32.500 0.148 0.000 0.714 86 K HN 0.073 nan 8.250 nan 0.000 0.440 87 A N 0.830 123.745 122.820 0.158 0.000 1.908 87 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 87 A C 2.317 179.922 177.584 0.034 0.000 1.181 87 A CA 2.021 54.131 52.037 0.122 0.000 0.627 87 A CB -0.857 18.246 19.000 0.172 0.000 0.818 87 A HN 0.525 nan 8.150 nan 0.000 0.445 88 A N -0.504 122.301 122.820 -0.025 0.000 1.930 88 A HA 0.029 4.348 4.320 -0.002 0.000 0.217 88 A C 2.140 179.704 177.584 -0.033 0.000 1.175 88 A CA 1.390 53.386 52.037 -0.068 0.000 0.627 88 A CB -0.530 18.366 19.000 -0.173 0.000 0.815 88 A HN 0.461 nan 8.150 nan 0.000 0.443 89 L N -0.740 120.480 121.223 -0.005 0.000 2.141 89 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 89 L C 2.524 179.251 176.870 -0.237 0.000 1.094 89 L CA 1.383 56.198 54.840 -0.043 0.000 0.763 89 L CB -0.446 41.649 42.059 0.059 0.000 0.908 89 L HN 0.461 nan 8.230 nan 0.000 0.437 90 E N -0.625 119.447 120.200 -0.214 0.000 2.072 90 E HA -0.223 4.126 4.350 -0.002 0.000 0.191 90 E C 2.294 178.594 176.600 -0.501 0.000 0.985 90 E CA 0.858 56.953 56.400 -0.509 0.000 0.801 90 E CB 0.023 29.710 29.700 -0.020 0.000 0.750 90 E HN 0.433 nan 8.360 nan 0.000 0.452 91 Q N 0.809 120.484 119.800 -0.209 0.000 2.020 91 Q HA -0.179 4.159 4.340 -0.002 0.000 0.202 91 Q C 1.824 177.746 176.000 -0.130 0.000 0.982 91 Q CA 1.268 56.992 55.803 -0.132 0.000 0.838 91 Q CB -0.313 28.387 28.738 -0.063 0.000 0.899 91 Q HN 0.296 nan 8.270 nan 0.000 0.423 92 D N 0.628 120.985 120.400 -0.072 0.000 2.104 92 D HA -0.108 4.530 4.640 -0.002 0.000 0.194 92 D C 2.135 178.529 176.300 0.157 0.000 0.994 92 D CA 0.784 54.848 54.000 0.108 0.000 0.830 92 D CB -0.239 40.708 40.800 0.244 0.000 0.959 92 D HN 0.178 nan 8.370 nan 0.000 0.452 93 L N 0.468 121.591 121.223 -0.167 0.000 2.201 93 L HA -0.089 4.250 4.340 -0.002 0.000 0.212 93 L C 2.407 179.116 176.870 -0.268 0.000 1.105 93 L CA 0.802 55.516 54.840 -0.210 0.000 0.775 93 L CB -0.335 41.262 42.059 -0.769 0.000 0.913 93 L HN -0.023 nan 8.230 nan 0.000 0.440 94 A N -0.317 122.188 122.820 -0.525 0.000 2.015 94 A HA -0.231 4.087 4.320 -0.002 0.000 0.219 94 A C 2.091 179.686 177.584 0.019 0.000 1.163 94 A CA 1.242 53.162 52.037 -0.196 0.000 0.646 94 A CB -0.546 18.387 19.000 -0.110 0.000 0.806 94 A HN 0.434 nan 8.150 nan 0.000 0.448 95 F N -1.271 118.595 119.950 -0.141 0.000 2.179 95 F HA 0.011 4.537 4.527 -0.002 0.000 0.292 95 F C 1.863 177.542 175.800 -0.203 0.000 1.089 95 F CA 1.020 58.888 58.000 -0.220 0.000 1.295 95 F CB -0.480 38.280 39.000 -0.401 0.000 1.041 95 F HN 0.334 nan 8.300 nan 0.000 0.487 96 W N -1.309 119.881 121.300 -0.183 0.000 2.418 96 W HA -0.130 4.529 4.660 -0.002 0.000 0.292 96 W C 1.517 177.807 176.519 -0.382 0.000 1.213 96 W CA 1.076 58.225 57.345 -0.327 0.000 1.283 96 W CB -0.416 28.983 29.460 -0.101 0.000 1.119 96 W HN 0.023 nan 8.180 nan 0.000 0.542 97 Y N -0.580 119.802 120.300 0.136 0.000 2.445 97 Y HA 0.410 4.960 4.550 -0.001 0.000 0.247 97 Y C 1.260 177.225 175.900 0.108 0.000 1.129 97 Y CA 0.336 58.516 58.100 0.133 0.000 1.251 97 Y CB 0.372 38.953 38.460 0.202 0.000 1.176 97 Y HN -0.081 nan 8.280 nan 0.000 0.522 98 G N 1.155 110.066 108.800 0.184 0.000 2.710 98 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.668 98 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.668 98 G C -1.964 173.092 174.900 0.259 0.000 1.320 98 G CA -0.473 44.714 45.100 0.146 0.000 0.860 98 G HN -0.006 nan 8.290 nan 0.000 0.538 99 P HA -0.085 nan 4.420 nan 0.000 0.221 99 P C 0.999 178.394 177.300 0.158 0.000 1.145 99 P CA 1.200 64.421 63.100 0.201 0.000 0.795 99 P CB 0.051 31.815 31.700 0.107 0.000 0.775 100 R N -0.203 120.361 120.500 0.108 0.000 2.696 100 R HA 0.125 4.464 4.340 -0.002 0.000 0.355 100 R C 1.849 178.121 176.300 -0.047 0.000 1.138 100 R CA -0.410 55.671 56.100 -0.031 0.000 1.059 100 R CB -0.520 29.769 30.300 -0.018 0.000 1.380 100 R HN 0.339 nan 8.270 nan 0.000 0.578 101 W N 0.603 121.897 121.300 -0.010 0.000 2.321 101 W HA -0.239 4.419 4.660 -0.002 0.000 0.306 101 W C 0.722 177.136 176.519 -0.175 0.000 1.217 101 W CA 0.918 58.230 57.345 -0.055 0.000 1.257 101 W CB -0.658 28.783 29.460 -0.032 0.000 1.145 101 W HN 0.215 nan 8.180 nan 0.000 0.509 102 Q N 0.878 120.041 119.800 -1.063 0.000 2.234 102 Q HA -0.177 4.162 4.340 -0.002 0.000 0.206 102 Q C 1.991 177.748 176.000 -0.405 0.000 0.980 102 Q CA 2.089 57.323 55.803 -0.949 0.000 0.869 102 Q CB -0.213 27.832 28.738 -1.155 0.000 0.912 102 Q HN 0.551 nan 8.270 nan 0.000 0.436 103 E N -0.334 119.689 120.200 -0.294 0.000 2.385 103 E HA -0.077 4.272 4.350 -0.002 0.000 0.194 103 E C 1.723 178.273 176.600 -0.083 0.000 1.013 103 E CA 1.009 57.317 56.400 -0.153 0.000 0.866 103 E CB 0.464 30.094 29.700 -0.117 0.000 0.832 103 E HN 0.278 nan 8.360 nan 0.000 0.500 104 V N -0.732 119.136 119.914 -0.076 0.000 3.645 104 V HA 0.210 4.329 4.120 -0.002 0.000 0.275 104 V C 1.018 177.052 176.094 -0.099 0.000 1.356 104 V CA -0.510 61.776 62.300 -0.024 0.000 1.051 104 V CB -0.652 31.215 31.823 0.074 0.000 0.828 104 V HN 0.137 nan 8.190 nan 0.000 0.441 105 I N 0.192 120.612 120.570 -0.250 0.000 2.813 105 I HA 0.430 4.599 4.170 -0.002 0.000 0.287 105 I C -2.195 173.894 176.117 -0.047 0.000 1.196 105 I CA -1.437 59.623 61.300 -0.401 0.000 1.421 105 I CB -0.390 37.369 38.000 -0.403 0.000 1.365 105 I HN 0.010 nan 8.210 nan 0.000 0.591 106 P HA 0.194 nan 4.420 nan 0.000 0.277 106 P C -1.411 176.040 177.300 0.252 0.000 1.240 106 P CA 0.087 63.265 63.100 0.129 0.000 0.798 106 P CB 0.284 32.049 31.700 0.109 0.000 0.979 107 Y N 1.518 121.789 120.300 -0.048 0.000 2.475 107 Y HA 0.292 4.841 4.550 -0.002 0.000 0.343 107 Y C -0.283 175.529 175.900 -0.147 0.000 1.068 107 Y CA -0.777 57.183 58.100 -0.234 0.000 1.307 107 Y CB 0.153 38.419 38.460 -0.322 0.000 1.097 107 Y HN 0.373 nan 8.280 nan 0.000 0.530 108 T N 2.119 116.532 114.554 -0.235 0.000 2.847 108 T HA 0.386 4.735 4.350 -0.002 0.000 0.279 108 T C -2.032 172.452 174.700 -0.361 0.000 0.984 108 T CA -1.954 60.000 62.100 -0.243 0.000 0.988 108 T CB 1.800 70.592 68.868 -0.127 0.000 1.040 108 T HN 0.248 nan 8.240 nan 0.000 0.528 109 P HA -0.029 nan 4.420 nan 0.000 0.215 109 P C 1.632 178.824 177.300 -0.181 0.000 1.153 109 P CA 1.543 64.516 63.100 -0.213 0.000 0.853 109 P CB -0.300 31.322 31.700 -0.131 0.000 0.788 110 A N -1.160 121.574 122.820 -0.143 0.000 1.898 110 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 110 A C 2.170 179.704 177.584 -0.083 0.000 1.181 110 A CA 1.761 53.736 52.037 -0.104 0.000 0.620 110 A CB -1.393 17.546 19.000 -0.101 0.000 0.819 110 A HN 0.100 nan 8.150 nan 0.000 0.442 111 M N -0.803 118.720 119.600 -0.128 0.000 2.086 111 M HA -0.232 4.247 4.480 -0.002 0.000 0.261 111 M C 2.432 178.683 176.300 -0.082 0.000 1.067 111 M CA 1.848 57.103 55.300 -0.075 0.000 1.116 111 M CB -0.542 32.019 32.600 -0.066 0.000 1.348 111 M HN 0.490 nan 8.290 nan 0.000 0.407 112 Q N -0.296 119.300 119.800 -0.340 0.000 2.124 112 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 112 Q C 2.107 178.070 176.000 -0.061 0.000 0.977 112 Q CA 1.380 57.017 55.803 -0.278 0.000 0.850 112 Q CB -0.357 28.084 28.738 -0.495 0.000 0.901 112 Q HN 0.450 nan 8.270 nan 0.000 0.429 113 R N -0.276 120.185 120.500 -0.066 0.000 2.091 113 R HA -0.212 4.127 4.340 -0.002 0.000 0.238 113 R C 2.148 178.473 176.300 0.042 0.000 1.136 113 R CA 1.373 57.460 56.100 -0.023 0.000 0.959 113 R CB -0.229 30.042 30.300 -0.047 0.000 0.856 113 R HN 0.261 nan 8.270 nan 0.000 0.437 114 Y N 0.616 120.863 120.300 -0.089 0.000 2.114 114 Y HA -0.183 4.365 4.550 -0.002 0.000 0.284 114 Y C 2.115 177.945 175.900 -0.117 0.000 1.143 114 Y CA 1.275 59.320 58.100 -0.092 0.000 1.135 114 Y CB -0.648 37.746 38.460 -0.110 0.000 0.980 114 Y HN -0.159 nan 8.280 nan 0.000 0.499 115 V N 0.718 120.707 119.914 0.124 0.000 2.332 115 V HA -0.345 3.774 4.120 -0.002 0.000 0.248 115 V C 2.468 178.550 176.094 -0.020 0.000 1.055 115 V CA 2.357 64.643 62.300 -0.023 0.000 1.038 115 V CB -0.689 31.188 31.823 0.091 0.000 0.651 115 V HN 0.323 nan 8.190 nan 0.000 0.450 116 K N 0.007 120.449 120.400 0.069 0.000 2.063 116 K HA -0.263 4.056 4.320 -0.002 0.000 0.208 116 K C 2.348 178.968 176.600 0.032 0.000 1.048 116 K CA 1.781 58.117 56.287 0.082 0.000 0.928 116 K CB -0.113 32.417 32.500 0.051 0.000 0.713 116 K HN 0.230 nan 8.250 nan 0.000 0.442 117 R N 0.996 121.493 120.500 -0.005 0.000 2.090 117 R HA 0.007 4.346 4.340 -0.002 0.000 0.228 117 R C 2.046 178.256 176.300 -0.151 0.000 1.110 117 R CA 1.194 57.267 56.100 -0.045 0.000 0.973 117 R CB -0.560 29.721 30.300 -0.032 0.000 0.869 117 R HN 0.251 nan 8.270 nan 0.000 0.440 118 L N -0.318 120.765 121.223 -0.233 0.000 2.046 118 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 118 L C 2.340 179.049 176.870 -0.268 0.000 1.077 118 L CA 1.448 56.063 54.840 -0.375 0.000 0.747 118 L CB -0.569 41.246 42.059 -0.406 0.000 0.896 118 L HN 0.353 nan 8.230 nan 0.000 0.432 119 H N -0.309 118.715 119.070 -0.076 0.000 2.363 119 H HA -0.105 4.450 4.556 -0.002 0.000 0.301 119 H C 2.185 177.486 175.328 -0.045 0.000 1.074 119 H CA 1.213 57.228 56.048 -0.054 0.000 1.354 119 H CB -0.013 29.729 29.762 -0.034 0.000 1.397 119 H HN 0.423 nan 8.280 nan 0.000 0.516 120 E N 0.193 120.437 120.200 0.073 0.000 2.058 120 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 120 E C 2.410 179.021 176.600 0.018 0.000 0.997 120 E CA 1.239 57.662 56.400 0.038 0.000 0.801 120 E CB 0.070 29.785 29.700 0.024 0.000 0.746 120 E HN 0.091 nan 8.360 nan 0.000 0.450 121 V N 0.510 120.416 119.914 -0.013 0.000 2.295 121 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 121 V C 2.291 178.385 176.094 -0.000 0.000 1.049 121 V CA 2.011 64.308 62.300 -0.004 0.000 1.024 121 V CB -0.842 30.959 31.823 -0.036 0.000 0.648 121 V HN 0.443 nan 8.190 nan 0.000 0.447 122 G N -0.662 108.125 108.800 -0.021 0.000 2.443 122 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.219 122 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.219 122 G C 1.771 176.671 174.900 0.000 0.000 1.131 122 G CA 0.485 45.573 45.100 -0.021 0.000 0.775 122 G HN 0.462 nan 8.290 nan 0.000 0.547 123 R N -0.674 119.838 120.500 0.019 0.000 2.175 123 R HA 0.103 4.442 4.340 -0.002 0.000 0.202 123 R C 2.520 178.827 176.300 0.012 0.000 1.018 123 R CA 1.403 57.511 56.100 0.013 0.000 1.029 123 R CB 0.132 30.442 30.300 0.016 0.000 0.959 123 R HN 0.454 nan 8.270 nan 0.000 0.480 124 T N -2.844 111.720 114.554 0.017 0.000 2.955 124 T HA 0.181 4.530 4.350 -0.002 0.000 0.251 124 T C 0.651 175.365 174.700 0.024 0.000 1.002 124 T CA -0.163 61.948 62.100 0.018 0.000 0.970 124 T CB 0.506 69.385 68.868 0.018 0.000 1.091 124 T HN 0.028 nan 8.240 nan 0.000 0.495 125 E N 1.687 121.905 120.200 0.031 0.000 4.052 125 E HA 0.246 4.595 4.350 -0.002 0.000 0.219 125 E C -2.346 174.288 176.600 0.056 0.000 1.166 125 E CA -1.803 54.623 56.400 0.044 0.000 1.338 125 E CB 1.552 31.283 29.700 0.052 0.000 1.212 125 E HN 0.260 nan 8.360 nan 0.000 0.432 126 P HA -0.285 nan 4.420 nan 0.000 0.217 126 P C 1.429 178.792 177.300 0.105 0.000 1.151 126 P CA 1.239 64.371 63.100 0.054 0.000 0.849 126 P CB 0.161 31.883 31.700 0.038 0.000 0.787 127 E N 0.178 120.435 120.200 0.096 0.000 2.331 127 E HA -0.157 4.192 4.350 -0.002 0.000 0.199 127 E C 1.475 178.157 176.600 0.136 0.000 1.008 127 E CA 1.094 57.560 56.400 0.110 0.000 0.843 127 E CB -1.060 28.684 29.700 0.074 0.000 0.761 127 E HN 0.340 nan 8.360 nan 0.000 0.507 128 L N 0.123 121.431 121.223 0.143 0.000 2.585 128 L HA 0.105 4.444 4.340 -0.002 0.000 0.226 128 L C 2.172 179.195 176.870 0.254 0.000 1.113 128 L CA -0.224 54.720 54.840 0.174 0.000 0.876 128 L CB -0.128 42.024 42.059 0.155 0.000 1.072 128 L HN 0.062 nan 8.230 nan 0.000 0.468 129 L N 0.122 121.496 121.223 0.252 0.000 2.127 129 L HA -0.179 4.159 4.340 -0.002 0.000 0.211 129 L C 2.394 179.562 176.870 0.496 0.000 1.089 129 L CA 1.486 56.498 54.840 0.287 0.000 0.757 129 L CB -0.405 41.705 42.059 0.086 0.000 0.899 129 L HN 0.083 nan 8.230 nan 0.000 0.434 130 V N -0.428 119.802 119.914 0.527 0.000 2.392 130 V HA -0.280 3.839 4.120 -0.002 0.000 0.249 130 V C 2.562 178.910 176.094 0.422 0.000 1.059 130 V CA 1.805 64.398 62.300 0.488 0.000 1.051 130 V CB -0.552 31.410 31.823 0.233 0.000 0.658 130 V HN 0.568 nan 8.190 nan 0.000 0.455 131 A N -1.323 121.686 122.820 0.316 0.000 1.933 131 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 131 A C 2.119 179.850 177.584 0.245 0.000 1.175 131 A CA 1.899 54.087 52.037 0.251 0.000 0.628 131 A CB -0.864 18.216 19.000 0.132 0.000 0.814 131 A HN 0.772 nan 8.150 nan 0.000 0.444 132 H N -0.988 118.239 119.070 0.262 0.000 2.436 132 H HA 0.098 4.653 4.556 -0.002 0.000 0.294 132 H C 2.525 177.966 175.328 0.188 0.000 1.048 132 H CA 1.157 57.317 56.048 0.186 0.000 1.353 132 H CB -0.090 29.751 29.762 0.132 0.000 1.414 132 H HN 0.543 nan 8.280 nan 0.000 0.536 133 A N 0.828 123.928 122.820 0.466 0.000 1.898 133 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 133 A C 2.248 180.132 177.584 0.501 0.000 1.181 133 A CA 1.281 53.649 52.037 0.551 0.000 0.620 133 A CB -0.953 18.613 19.000 0.943 0.000 0.819 133 A HN 0.472 nan 8.150 nan 0.000 0.442 134 Y N 1.391 121.928 120.300 0.395 0.000 2.097 134 Y HA -0.220 4.329 4.550 -0.002 0.000 0.282 134 Y C 2.539 178.529 175.900 0.151 0.000 1.152 134 Y CA 2.518 60.805 58.100 0.312 0.000 1.136 134 Y CB -0.965 37.678 38.460 0.304 0.000 0.975 134 Y HN 0.275 nan 8.280 nan 0.000 0.498 135 T N 1.566 116.098 114.554 -0.036 0.000 2.720 135 T HA -0.170 4.179 4.350 -0.002 0.000 0.268 135 T C 1.967 176.507 174.700 -0.267 0.000 1.037 135 T CA 1.642 63.572 62.100 -0.284 0.000 1.144 135 T CB -0.156 68.586 68.868 -0.209 0.000 0.864 135 T HN 0.285 nan 8.240 nan 0.000 0.444 136 R N -0.306 120.094 120.500 -0.167 0.000 2.051 136 R HA 0.048 4.387 4.340 -0.002 0.000 0.225 136 R C 2.372 178.620 176.300 -0.088 0.000 1.155 136 R CA 1.178 57.160 56.100 -0.196 0.000 0.945 136 R CB -0.846 29.189 30.300 -0.442 0.000 0.840 136 R HN 0.413 nan 8.270 nan 0.000 0.432 137 Y N 1.187 121.529 120.300 0.071 0.000 2.070 137 Y HA -0.203 4.346 4.550 -0.002 0.000 0.280 137 Y C 2.376 178.130 175.900 -0.242 0.000 1.148 137 Y CA 1.068 59.151 58.100 -0.027 0.000 1.125 137 Y CB -0.856 37.550 38.460 -0.090 0.000 0.975 137 Y HN -0.042 nan 8.280 nan 0.000 0.492 138 L N -0.313 120.813 121.223 -0.161 0.000 2.083 138 L HA -0.117 4.222 4.340 -0.002 0.000 0.209 138 L C 2.523 179.222 176.870 -0.285 0.000 1.083 138 L CA 1.927 56.618 54.840 -0.247 0.000 0.752 138 L CB -1.365 40.547 42.059 -0.245 0.000 0.899 138 L HN 0.306 nan 8.230 nan 0.000 0.433 139 G N -1.106 107.512 108.800 -0.302 0.000 2.464 139 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.214 139 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.214 139 G C 1.253 175.833 174.900 -0.534 0.000 1.218 139 G CA 0.721 45.569 45.100 -0.420 0.000 0.794 139 G HN 0.324 nan 8.290 nan 0.000 0.542 140 D N 0.277 120.617 120.400 -0.100 0.000 2.158 140 D HA -0.112 4.526 4.640 -0.002 0.000 0.197 140 D C 2.356 178.679 176.300 0.037 0.000 0.995 140 D CA 0.452 54.522 54.000 0.116 0.000 0.846 140 D CB -0.278 40.720 40.800 0.331 0.000 0.941 140 D HN 0.289 nan 8.370 nan 0.000 0.456 141 L N 0.333 121.463 121.223 -0.155 0.000 2.141 141 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 141 L C 2.043 178.811 176.870 -0.169 0.000 1.094 141 L CA 1.020 55.677 54.840 -0.305 0.000 0.763 141 L CB 0.057 41.808 42.059 -0.514 0.000 0.908 141 L HN -0.096 nan 8.230 nan 0.000 0.437 142 S N -1.581 113.977 115.700 -0.238 0.000 2.425 142 S HA -0.086 4.383 4.470 -0.002 0.000 0.225 142 S C 1.456 176.052 174.600 -0.007 0.000 1.024 142 S CA 0.665 58.766 58.200 -0.165 0.000 0.951 142 S CB -0.301 62.769 63.200 -0.217 0.000 0.796 142 S HN 0.646 nan 8.310 nan 0.000 0.498 143 H N 0.210 119.346 119.070 0.109 0.000 2.563 143 H HA 0.227 4.782 4.556 -0.002 0.000 0.264 143 H C 2.342 177.780 175.328 0.182 0.000 0.957 143 H CA 0.078 56.200 56.048 0.124 0.000 1.173 143 H CB -0.134 29.701 29.762 0.123 0.000 1.420 143 H HN 0.380 nan 8.280 nan 0.000 0.551 144 G N 1.784 110.767 108.800 0.306 0.000 2.631 144 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.219 144 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.219 144 G C 1.396 176.452 174.900 0.260 0.000 1.214 144 G CA 1.360 46.691 45.100 0.385 0.000 0.785 144 G HN 0.343 nan 8.290 nan 0.000 0.596 145 Q N 0.457 120.352 119.800 0.158 0.000 2.002 145 Q HA -0.094 4.245 4.340 -0.002 0.000 0.204 145 Q C 2.911 178.945 176.000 0.056 0.000 0.988 145 Q CA 2.172 58.030 55.803 0.092 0.000 0.843 145 Q CB -1.470 27.309 28.738 0.068 0.000 0.908 145 Q HN 0.607 nan 8.270 nan 0.000 0.420 146 V N -1.213 118.741 119.914 0.067 0.000 2.332 146 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 146 V C 2.049 178.161 176.094 0.029 0.000 1.055 146 V CA 1.750 64.077 62.300 0.045 0.000 1.038 146 V CB -0.945 30.910 31.823 0.053 0.000 0.651 146 V HN 0.332 nan 8.190 nan 0.000 0.450 147 L N 0.987 122.226 121.223 0.027 0.000 2.017 147 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 147 L C 2.968 179.706 176.870 -0.219 0.000 1.073 147 L CA 2.632 57.464 54.840 -0.014 0.000 0.745 147 L CB -0.799 41.258 42.059 -0.003 0.000 0.894 147 L HN 0.526 nan 8.230 nan 0.000 0.432 148 K N 0.749 120.903 120.400 -0.411 0.000 2.097 148 K HA -0.255 4.064 4.320 -0.002 0.000 0.206 148 K C 2.157 178.650 176.600 -0.179 0.000 1.049 148 K CA 1.704 57.734 56.287 -0.427 0.000 0.933 148 K CB -0.203 32.194 32.500 -0.173 0.000 0.717 148 K HN -0.009 nan 8.250 nan 0.000 0.442 149 K N 1.569 121.913 120.400 -0.093 0.000 2.026 149 K HA -0.037 4.282 4.320 -0.002 0.000 0.208 149 K C 1.921 178.480 176.600 -0.067 0.000 1.048 149 K CA 1.508 57.760 56.287 -0.057 0.000 0.929 149 K CB -0.260 32.226 32.500 -0.024 0.000 0.713 149 K HN 0.319 nan 8.250 nan 0.000 0.439 150 I N 0.497 121.043 120.570 -0.041 0.000 2.226 150 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 150 I C 2.291 178.314 176.117 -0.155 0.000 1.100 150 I CA 1.099 62.375 61.300 -0.040 0.000 1.374 150 I CB -0.442 37.622 38.000 0.107 0.000 1.057 150 I HN 0.313 nan 8.210 nan 0.000 0.413 151 A N 0.447 123.139 122.820 -0.212 0.000 1.851 151 A HA -0.277 4.042 4.320 -0.002 0.000 0.216 151 A C 2.223 179.637 177.584 -0.283 0.000 1.195 151 A CA 1.699 53.488 52.037 -0.412 0.000 0.622 151 A CB -0.785 17.905 19.000 -0.517 0.000 0.831 151 A HN 0.428 nan 8.150 nan 0.000 0.444 152 Q N 0.036 119.728 119.800 -0.179 0.000 1.956 152 Q HA -0.155 4.184 4.340 -0.002 0.000 0.208 152 Q C 0.217 176.153 176.000 -0.106 0.000 0.998 152 Q CA 1.326 57.060 55.803 -0.115 0.000 0.855 152 Q CB -0.310 28.379 28.738 -0.082 0.000 0.928 152 Q HN 0.354 nan 8.270 nan 0.000 0.418 153 K N 0.309 120.651 120.400 -0.096 0.000 2.199 153 K HA 0.210 4.529 4.320 -0.002 0.000 0.226 153 K C -0.099 176.439 176.600 -0.103 0.000 1.237 153 K CA 0.678 56.916 56.287 -0.081 0.000 1.170 153 K CB 0.304 32.766 32.500 -0.063 0.000 1.418 153 K HN 0.350 nan 8.250 nan 0.000 0.255 154 A N 0.461 123.213 122.820 -0.112 0.000 3.540 154 A HA -0.052 4.267 4.320 -0.002 0.000 0.195 154 A C 1.159 178.672 177.584 -0.118 0.000 1.308 154 A CA -0.359 51.600 52.037 -0.130 0.000 1.221 154 A CB -0.708 18.175 19.000 -0.195 0.000 0.893 154 A HN 0.316 nan 8.150 nan 0.000 0.419 155 L N 0.881 122.020 121.223 -0.140 0.000 2.362 155 L HA 0.034 4.373 4.340 -0.002 0.000 0.219 155 L C 0.857 177.726 176.870 -0.002 0.000 1.134 155 L CA 1.399 56.199 54.840 -0.066 0.000 0.807 155 L CB -0.405 41.627 42.059 -0.046 0.000 0.927 155 L HN 0.696 nan 8.230 nan 0.000 0.447 156 D N 0.590 120.973 120.400 -0.029 0.000 2.735 156 D HA -0.197 4.442 4.640 -0.002 0.000 0.235 156 D C 0.021 176.326 176.300 0.007 0.000 1.175 156 D CA 0.220 54.211 54.000 -0.016 0.000 0.683 156 D CB -0.782 40.010 40.800 -0.013 0.000 1.008 156 D HN 0.143 nan 8.370 nan 0.000 0.416 157 L N 0.055 121.280 121.223 0.003 0.000 2.479 157 L HA 0.352 4.691 4.340 -0.002 0.000 0.270 157 L C -0.299 176.565 176.870 -0.010 0.000 1.236 157 L CA -1.259 53.586 54.840 0.009 0.000 0.823 157 L CB -0.284 41.741 42.059 -0.056 0.000 1.098 157 L HN 0.253 nan 8.230 nan 0.000 0.500 158 P HA 0.126 nan 4.420 nan 0.000 0.342 158 P C -0.265 177.007 177.300 -0.047 0.000 1.369 158 P CA -0.277 62.820 63.100 -0.005 0.000 0.800 158 P CB 0.474 32.194 31.700 0.034 0.000 1.884 159 S N -1.288 114.384 115.700 -0.047 0.000 2.711 159 S HA 0.091 4.560 4.470 -0.002 0.000 0.247 159 S C 1.135 175.686 174.600 -0.082 0.000 1.079 159 S CA -0.195 57.966 58.200 -0.066 0.000 1.050 159 S CB -0.560 62.613 63.200 -0.044 0.000 0.885 159 S HN 0.476 nan 8.310 nan 0.000 0.498 160 S N 0.928 116.561 115.700 -0.112 0.000 2.593 160 S HA 0.285 4.754 4.470 -0.002 0.000 0.217 160 S C 1.476 175.961 174.600 -0.191 0.000 0.966 160 S CA 0.296 58.424 58.200 -0.121 0.000 0.914 160 S CB -0.346 62.811 63.200 -0.072 0.000 0.776 160 S HN 0.860 nan 8.310 nan 0.000 0.523 161 G N 1.855 110.515 108.800 -0.232 0.000 2.295 161 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.287 161 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.287 161 G C -0.301 174.425 174.900 -0.290 0.000 1.055 161 G CA 0.461 45.428 45.100 -0.220 0.000 0.922 161 G HN 0.889 nan 8.290 nan 0.000 0.503 162 E N -2.795 117.089 120.200 -0.526 0.000 2.445 162 E HA 0.686 5.035 4.350 -0.002 0.000 0.279 162 E C 0.787 176.840 176.600 -0.910 0.000 1.018 162 E CA -0.851 55.209 56.400 -0.566 0.000 0.816 162 E CB 1.169 30.600 29.700 -0.450 0.000 1.356 162 E HN 1.536 nan 8.360 nan 0.000 0.462 163 G N -0.006 108.517 108.800 -0.462 0.000 2.238 163 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 163 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 163 G C 0.477 175.646 174.900 0.449 0.000 0.996 163 G CA 0.200 45.200 45.100 -0.166 0.000 0.632 163 G HN 0.375 nan 8.290 nan 0.000 0.503 164 L N 0.694 122.075 121.223 0.264 0.000 3.069 164 L HA 0.518 4.857 4.340 -0.002 0.000 0.271 164 L C 2.540 179.628 176.870 0.362 0.000 1.201 164 L CA 0.579 55.719 54.840 0.499 0.000 1.015 164 L CB 0.356 42.639 42.059 0.373 0.000 1.371 164 L HN 0.284 nan 8.230 nan 0.000 0.574 165 A N 0.762 123.680 122.820 0.163 0.000 1.948 165 A HA -0.292 4.027 4.320 -0.002 0.000 0.220 165 A C 2.008 179.558 177.584 -0.057 0.000 1.177 165 A CA 1.698 53.752 52.037 0.028 0.000 0.636 165 A CB -0.657 18.326 19.000 -0.028 0.000 0.815 165 A HN 0.477 nan 8.150 nan 0.000 0.449 166 F N -0.161 119.672 119.950 -0.195 0.000 2.192 166 F HA -0.195 4.330 4.527 -0.002 0.000 0.301 166 F C 1.374 176.804 175.800 -0.616 0.000 1.079 166 F CA 1.493 59.202 58.000 -0.485 0.000 1.303 166 F CB -0.338 38.303 39.000 -0.599 0.000 1.024 166 F HN 0.217 nan 8.300 nan 0.000 0.494 167 F N -0.270 119.601 119.950 -0.132 0.000 2.811 167 F HA 0.143 4.669 4.527 -0.001 0.000 0.301 167 F C 0.706 176.409 175.800 -0.162 0.000 1.151 167 F CA 0.342 58.259 58.000 -0.138 0.000 1.412 167 F CB -0.603 38.475 39.000 0.129 0.000 1.113 167 F HN -0.316 nan 8.300 nan 0.000 0.579 168 T N 0.501 114.949 114.554 -0.177 0.000 2.809 168 T HA 0.363 4.712 4.350 -0.002 0.000 0.284 168 T C -0.827 173.676 174.700 -0.328 0.000 0.992 168 T CA -0.312 61.717 62.100 -0.119 0.000 0.957 168 T CB 0.633 69.467 68.868 -0.057 0.000 0.942 168 T HN -0.229 nan 8.240 nan 0.000 0.439 169 F N 5.497 125.312 119.950 -0.226 0.000 2.309 169 F HA 0.301 4.827 4.527 -0.002 0.000 0.366 169 F C -1.042 174.622 175.800 -0.226 0.000 1.104 169 F CA -2.380 55.447 58.000 -0.288 0.000 1.179 169 F CB 1.197 39.986 39.000 -0.352 0.000 1.437 169 F HN 0.402 nan 8.300 nan 0.000 0.528 170 P HA -0.146 nan 4.420 nan 0.000 0.220 170 P C 0.244 177.508 177.300 -0.060 0.000 1.148 170 P CA 1.365 64.424 63.100 -0.068 0.000 0.803 170 P CB 0.237 31.887 31.700 -0.082 0.000 0.782 171 N N -0.486 118.166 118.700 -0.081 0.000 2.383 171 N HA 0.153 4.891 4.740 -0.002 0.000 0.192 171 N C 0.246 175.685 175.510 -0.118 0.000 1.141 171 N CA -0.073 52.932 53.050 -0.075 0.000 0.851 171 N CB -0.074 38.377 38.487 -0.060 0.000 0.976 171 N HN 0.214 nan 8.380 nan 0.000 0.465 172 I N 0.694 121.180 120.570 -0.140 0.000 2.437 172 I HA 0.236 4.405 4.170 -0.002 0.000 0.279 172 I C 0.801 176.866 176.117 -0.087 0.000 1.028 172 I CA -0.444 60.743 61.300 -0.189 0.000 1.142 172 I CB 1.534 39.302 38.000 -0.386 0.000 1.266 172 I HN 0.020 nan 8.210 nan 0.000 0.461 173 A N 4.029 126.822 122.820 -0.044 0.000 1.933 173 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 173 A C 1.185 178.759 177.584 -0.016 0.000 1.175 173 A CA 1.280 53.305 52.037 -0.021 0.000 0.628 173 A CB 0.031 19.028 19.000 -0.006 0.000 0.814 173 A HN 0.552 nan 8.150 nan 0.000 0.444 174 S N -2.326 113.368 115.700 -0.010 0.000 2.776 174 S HA 0.557 5.026 4.470 -0.002 0.000 0.284 174 S C 0.617 175.218 174.600 0.003 0.000 1.160 174 S CA 0.036 58.233 58.200 -0.004 0.000 1.051 174 S CB 1.281 64.484 63.200 0.005 0.000 1.037 174 S HN 0.808 nan 8.310 nan 0.000 0.485 175 A N 3.637 126.442 122.820 -0.026 0.000 1.908 175 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 175 A C 2.338 179.922 177.584 -0.000 0.000 1.181 175 A CA 2.484 54.496 52.037 -0.042 0.000 0.627 175 A CB -1.500 17.454 19.000 -0.076 0.000 0.818 175 A HN 1.130 nan 8.150 nan 0.000 0.445 176 T N -2.304 112.249 114.554 -0.002 0.000 2.821 176 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 176 T C 1.867 176.566 174.700 -0.002 0.000 1.046 176 T CA 1.812 63.911 62.100 -0.002 0.000 1.139 176 T CB -0.205 68.661 68.868 -0.003 0.000 0.871 176 T HN 0.270 nan 8.240 nan 0.000 0.454 177 K N 0.373 120.776 120.400 0.005 0.000 2.103 177 K HA 0.228 4.547 4.320 -0.002 0.000 0.204 177 K C 1.675 178.259 176.600 -0.027 0.000 1.052 177 K CA 0.837 57.119 56.287 -0.008 0.000 0.945 177 K CB -0.933 31.569 32.500 0.003 0.000 0.722 177 K HN 0.472 nan 8.250 nan 0.000 0.443 178 F N 1.330 121.206 119.950 -0.123 0.000 2.234 178 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 178 F C 1.871 177.589 175.800 -0.136 0.000 1.087 178 F CA 1.304 59.196 58.000 -0.180 0.000 1.340 178 F CB 0.103 38.949 39.000 -0.258 0.000 1.031 178 F HN -0.132 nan 8.300 nan 0.000 0.500 179 K N 0.303 120.675 120.400 -0.048 0.000 2.057 179 K HA -0.176 4.143 4.320 -0.002 0.000 0.207 179 K C 2.104 178.660 176.600 -0.074 0.000 1.049 179 K CA 1.688 57.948 56.287 -0.045 0.000 0.931 179 K CB -0.198 32.301 32.500 -0.002 0.000 0.714 179 K HN 0.388 nan 8.250 nan 0.000 0.440 180 Q N -0.135 119.613 119.800 -0.087 0.000 2.050 180 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 180 Q C 2.063 177.988 176.000 -0.126 0.000 0.980 180 Q CA 1.439 57.197 55.803 -0.075 0.000 0.840 180 Q CB -0.292 28.410 28.738 -0.060 0.000 0.898 180 Q HN 0.223 nan 8.270 nan 0.000 0.424 181 L N -0.124 120.961 121.223 -0.231 0.000 2.012 181 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 181 L C 2.188 178.878 176.870 -0.299 0.000 1.073 181 L CA 1.836 56.501 54.840 -0.291 0.000 0.748 181 L CB -0.790 40.997 42.059 -0.452 0.000 0.891 181 L HN 0.169 nan 8.230 nan 0.000 0.431 182 Y N 0.433 120.382 120.300 -0.585 0.000 2.181 182 Y HA -0.236 4.313 4.550 -0.002 0.000 0.288 182 Y C 2.499 178.337 175.900 -0.103 0.000 1.146 182 Y CA 2.144 60.034 58.100 -0.350 0.000 1.164 182 Y CB -0.027 38.209 38.460 -0.374 0.000 0.982 182 Y HN 0.379 nan 8.280 nan 0.000 0.515 183 E N -1.148 119.083 120.200 0.051 0.000 2.110 183 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 183 E C 2.385 178.952 176.600 -0.055 0.000 0.988 183 E CA 1.268 57.689 56.400 0.035 0.000 0.804 183 E CB -0.277 29.453 29.700 0.050 0.000 0.745 183 E HN 0.320 nan 8.360 nan 0.000 0.458 184 S N 0.199 115.855 115.700 -0.073 0.000 2.382 184 S HA -0.132 4.337 4.470 -0.002 0.000 0.228 184 S C 1.931 176.472 174.600 -0.097 0.000 1.027 184 S CA 0.844 59.000 58.200 -0.074 0.000 0.991 184 S CB 0.018 63.179 63.200 -0.066 0.000 0.823 184 S HN 0.097 nan 8.310 nan 0.000 0.469 185 R N 0.656 121.075 120.500 -0.135 0.000 2.092 185 R HA 0.116 4.455 4.340 -0.002 0.000 0.231 185 R C 2.354 178.525 176.300 -0.216 0.000 1.119 185 R CA 1.216 57.215 56.100 -0.167 0.000 0.970 185 R CB -0.903 29.293 30.300 -0.174 0.000 0.864 185 R HN 0.523 nan 8.270 nan 0.000 0.440 186 M N 0.806 120.254 119.600 -0.254 0.000 2.159 186 M HA -0.133 4.346 4.480 -0.002 0.000 0.263 186 M C 1.142 177.367 176.300 -0.125 0.000 1.063 186 M CA 1.368 56.546 55.300 -0.203 0.000 1.110 186 M CB -0.284 32.226 32.600 -0.150 0.000 1.374 186 M HN 0.034 nan 8.290 nan 0.000 0.411 187 N N -0.061 118.578 118.700 -0.101 0.000 2.515 187 N HA -0.038 4.701 4.740 -0.002 0.000 0.185 187 N C 1.632 177.103 175.510 -0.066 0.000 1.109 187 N CA 1.232 54.239 53.050 -0.072 0.000 0.903 187 N CB -0.153 38.300 38.487 -0.056 0.000 0.969 187 N HN 0.380 nan 8.380 nan 0.000 0.450 188 S N -0.299 115.353 115.700 -0.079 0.000 2.524 188 S HA 0.143 4.612 4.470 -0.002 0.000 0.216 188 S C 0.812 175.373 174.600 -0.066 0.000 0.987 188 S CA -0.333 57.827 58.200 -0.067 0.000 0.909 188 S CB -0.131 63.026 63.200 -0.072 0.000 0.781 188 S HN 0.092 nan 8.310 nan 0.000 0.521 189 L N 2.250 123.426 121.223 -0.079 0.000 2.490 189 L HA 0.277 4.616 4.340 -0.002 0.000 0.274 189 L C 0.386 177.231 176.870 -0.040 0.000 1.201 189 L CA -0.072 54.729 54.840 -0.065 0.000 0.869 189 L CB 0.255 42.271 42.059 -0.071 0.000 1.123 189 L HN 0.191 nan 8.230 nan 0.000 0.484 190 E N 4.956 125.140 120.200 -0.028 0.000 2.130 190 E HA 0.459 4.808 4.350 -0.002 0.000 0.284 190 E C -0.828 175.767 176.600 -0.008 0.000 1.018 190 E CA -0.121 56.268 56.400 -0.018 0.000 0.817 190 E CB 0.758 30.450 29.700 -0.014 0.000 1.078 190 E HN 0.373 nan 8.360 nan 0.000 0.396 191 M N 1.192 120.788 119.600 -0.008 0.000 2.465 191 M HA 0.467 4.946 4.480 -0.002 0.000 0.284 191 M C -0.296 176.003 176.300 -0.001 0.000 1.212 191 M CA -1.092 54.208 55.300 -0.000 0.000 0.910 191 M CB 1.612 34.214 32.600 0.003 0.000 1.725 191 M HN 0.290 nan 8.290 nan 0.000 0.477 192 T N -1.608 112.947 114.554 0.003 0.000 2.813 192 T HA 0.366 4.715 4.350 -0.002 0.000 0.297 192 T C -2.148 172.552 174.700 0.002 0.000 1.036 192 T CA -1.017 61.084 62.100 0.002 0.000 1.044 192 T CB 0.267 69.137 68.868 0.005 0.000 0.993 192 T HN 0.544 nan 8.240 nan 0.000 0.535 193 P HA -0.050 nan 4.420 nan 0.000 0.216 193 P C 1.635 178.937 177.300 0.003 0.000 1.150 193 P CA 1.498 64.597 63.100 -0.001 0.000 0.837 193 P CB -0.285 31.415 31.700 -0.001 0.000 0.786 194 A N -0.750 122.073 122.820 0.005 0.000 1.873 194 A HA -0.147 4.172 4.320 -0.002 0.000 0.215 194 A C 2.329 179.920 177.584 0.013 0.000 1.186 194 A CA 1.736 53.778 52.037 0.009 0.000 0.616 194 A CB -1.636 17.370 19.000 0.010 0.000 0.823 194 A HN 0.007 nan 8.150 nan 0.000 0.442 195 V N 0.263 120.186 119.914 0.014 0.000 2.287 195 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 195 V C 2.669 178.775 176.094 0.019 0.000 1.053 195 V CA 2.356 64.669 62.300 0.021 0.000 1.027 195 V CB -0.849 30.988 31.823 0.022 0.000 0.646 195 V HN 0.682 nan 8.190 nan 0.000 0.447 196 R N -0.261 120.245 120.500 0.010 0.000 2.091 196 R HA -0.239 4.100 4.340 -0.002 0.000 0.238 196 R C 2.381 178.683 176.300 0.003 0.000 1.136 196 R CA 2.076 58.177 56.100 0.002 0.000 0.959 196 R CB -0.233 30.064 30.300 -0.006 0.000 0.856 196 R HN 0.602 nan 8.270 nan 0.000 0.437 197 Q N -0.335 119.469 119.800 0.005 0.000 2.084 197 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 197 Q C 2.246 178.254 176.000 0.014 0.000 0.978 197 Q CA 1.620 57.427 55.803 0.006 0.000 0.844 197 Q CB -0.023 28.718 28.738 0.006 0.000 0.898 197 Q HN 0.358 nan 8.270 nan 0.000 0.426 198 R N -0.175 120.338 120.500 0.021 0.000 2.115 198 R HA -0.081 4.258 4.340 -0.002 0.000 0.230 198 R C 2.253 178.578 176.300 0.042 0.000 1.111 198 R CA 0.972 57.091 56.100 0.032 0.000 0.976 198 R CB -0.256 30.066 30.300 0.036 0.000 0.870 198 R HN 0.131 nan 8.270 nan 0.000 0.445 199 V N 1.519 121.456 119.914 0.039 0.000 2.358 199 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 199 V C 2.338 178.453 176.094 0.035 0.000 1.047 199 V CA 1.419 63.748 62.300 0.048 0.000 1.035 199 V CB -0.331 31.513 31.823 0.035 0.000 0.658 199 V HN 0.204 nan 8.190 nan 0.000 0.452 200 I N -0.032 120.547 120.570 0.015 0.000 2.179 200 I HA -0.161 4.008 4.170 -0.002 0.000 0.242 200 I C 2.598 178.732 176.117 0.028 0.000 1.088 200 I CA 1.532 62.838 61.300 0.011 0.000 1.357 200 I CB -1.306 36.693 38.000 -0.003 0.000 1.051 200 I HN 0.362 nan 8.210 nan 0.000 0.409 201 E N 0.443 120.659 120.200 0.026 0.000 2.153 201 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 201 E C 2.028 178.651 176.600 0.038 0.000 0.988 201 E CA 0.895 57.312 56.400 0.028 0.000 0.811 201 E CB -0.168 29.547 29.700 0.024 0.000 0.746 201 E HN 0.441 nan 8.360 nan 0.000 0.466 202 E N 0.832 121.059 120.200 0.045 0.000 2.152 202 E HA -0.039 4.310 4.350 -0.002 0.000 0.192 202 E C 1.821 178.410 176.600 -0.018 0.000 0.983 202 E CA 1.062 57.485 56.400 0.039 0.000 0.818 202 E CB -0.176 29.574 29.700 0.083 0.000 0.758 202 E HN 0.186 nan 8.360 nan 0.000 0.467 203 A N 0.952 123.800 122.820 0.047 0.000 1.877 203 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 203 A C 2.029 179.749 177.584 0.227 0.000 1.186 203 A CA 1.840 53.966 52.037 0.147 0.000 0.620 203 A CB -0.429 18.715 19.000 0.241 0.000 0.822 203 A HN 0.206 nan 8.150 nan 0.000 0.443 204 K N -0.878 119.605 120.400 0.138 0.000 2.063 204 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 204 K C 2.089 178.753 176.600 0.107 0.000 1.048 204 K CA 1.777 58.129 56.287 0.109 0.000 0.928 204 K CB -0.504 32.014 32.500 0.031 0.000 0.713 204 K HN 0.458 nan 8.250 nan 0.000 0.442 205 T N 1.116 115.696 114.554 0.044 0.000 2.720 205 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 205 T C 1.977 176.644 174.700 -0.054 0.000 1.037 205 T CA 1.399 63.502 62.100 0.004 0.000 1.144 205 T CB -0.268 68.609 68.868 0.016 0.000 0.864 205 T HN 0.363 nan 8.240 nan 0.000 0.444 206 A N 0.855 123.600 122.820 -0.125 0.000 1.877 206 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 206 A C 1.980 179.459 177.584 -0.176 0.000 1.186 206 A CA 1.405 53.279 52.037 -0.271 0.000 0.620 206 A CB -1.062 17.690 19.000 -0.413 0.000 0.822 206 A HN 0.457 nan 8.150 nan 0.000 0.443 207 F N 0.088 119.977 119.950 -0.102 0.000 2.126 207 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 207 F C 2.186 177.942 175.800 -0.074 0.000 1.096 207 F CA 1.541 59.515 58.000 -0.043 0.000 1.255 207 F CB -0.416 38.595 39.000 0.018 0.000 0.997 207 F HN 0.102 nan 8.300 nan 0.000 0.479 208 L N -0.634 120.651 121.223 0.104 0.000 2.046 208 L HA -0.257 4.082 4.340 -0.002 0.000 0.208 208 L C 2.396 179.212 176.870 -0.091 0.000 1.077 208 L CA 1.161 56.011 54.840 0.018 0.000 0.747 208 L CB -0.809 41.254 42.059 0.006 0.000 0.896 208 L HN 0.184 nan 8.230 nan 0.000 0.432 209 L N -0.383 120.709 121.223 -0.218 0.000 2.079 209 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 209 L C 2.431 179.081 176.870 -0.366 0.000 1.081 209 L CA 1.167 55.777 54.840 -0.384 0.000 0.752 209 L CB -0.600 40.980 42.059 -0.799 0.000 0.896 209 L HN 0.405 nan 8.230 nan 0.000 0.433 210 N N 0.140 118.640 118.700 -0.334 0.000 2.135 210 N HA -0.103 4.636 4.740 -0.002 0.000 0.186 210 N C 1.972 177.247 175.510 -0.392 0.000 1.027 210 N CA 1.288 54.130 53.050 -0.346 0.000 0.849 210 N CB -0.014 38.353 38.487 -0.199 0.000 1.002 210 N HN 0.319 nan 8.380 nan 0.000 0.425 211 I N 2.017 122.552 120.570 -0.057 0.000 2.226 211 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 211 I C 2.606 178.753 176.117 0.050 0.000 1.100 211 I CA 1.180 62.557 61.300 0.129 0.000 1.374 211 I CB -0.248 37.837 38.000 0.142 0.000 1.057 211 I HN 0.275 nan 8.210 nan 0.000 0.413 212 Q N 0.570 120.343 119.800 -0.044 0.000 2.311 212 Q HA -0.171 4.168 4.340 -0.002 0.000 0.203 212 Q C 2.181 178.126 176.000 -0.092 0.000 0.954 212 Q CA 0.927 56.704 55.803 -0.043 0.000 0.885 212 Q CB -0.352 28.355 28.738 -0.051 0.000 0.963 212 Q HN 0.447 nan 8.270 nan 0.000 0.471 213 L N 0.157 121.258 121.223 -0.203 0.000 2.109 213 L HA 0.009 4.348 4.340 -0.002 0.000 0.207 213 L C 1.661 178.382 176.870 -0.249 0.000 1.086 213 L CA 1.493 56.180 54.840 -0.255 0.000 0.760 213 L CB -0.381 41.467 42.059 -0.352 0.000 0.910 213 L HN 0.053 nan 8.230 nan 0.000 0.437 214 F N 0.633 120.556 119.950 -0.045 0.000 2.146 214 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 214 F C 2.444 178.190 175.800 -0.090 0.000 1.096 214 F CA 1.290 59.238 58.000 -0.088 0.000 1.275 214 F CB -0.969 38.111 39.000 0.133 0.000 1.008 214 F HN 0.197 nan 8.300 nan 0.000 0.480 215 E N -0.099 120.191 120.200 0.151 0.000 2.209 215 E HA -0.247 4.102 4.350 -0.002 0.000 0.196 215 E C 2.047 178.658 176.600 0.018 0.000 0.993 215 E CA 1.286 57.741 56.400 0.092 0.000 0.819 215 E CB -0.254 29.487 29.700 0.068 0.000 0.745 215 E HN 0.547 nan 8.360 nan 0.000 0.477 216 E N 0.961 121.140 120.200 -0.034 0.000 2.051 216 E HA -0.107 4.242 4.350 -0.002 0.000 0.189 216 E C 2.125 178.660 176.600 -0.108 0.000 0.979 216 E CA 0.292 56.654 56.400 -0.063 0.000 0.803 216 E CB 0.092 29.744 29.700 -0.080 0.000 0.761 216 E HN 0.206 nan 8.360 nan 0.000 0.451 217 L N 1.006 122.112 121.223 -0.194 0.000 2.265 217 L HA -0.187 4.152 4.340 -0.002 0.000 0.215 217 L C 2.663 179.364 176.870 -0.281 0.000 1.117 217 L CA 0.820 55.466 54.840 -0.324 0.000 0.782 217 L CB -0.320 41.360 42.059 -0.633 0.000 0.914 217 L HN 0.227 nan 8.230 nan 0.000 0.441 218 Q N 0.756 120.465 119.800 -0.151 0.000 2.062 218 Q HA -0.208 4.131 4.340 -0.002 0.000 0.196 218 Q C 2.028 178.040 176.000 0.020 0.000 0.967 218 Q CA 1.858 57.688 55.803 0.045 0.000 0.832 218 Q CB -0.106 28.724 28.738 0.152 0.000 0.899 218 Q HN 0.528 nan 8.270 nan 0.000 0.442 219 E N -0.189 120.010 120.200 -0.002 0.000 2.058 219 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 219 E C 1.930 178.493 176.600 -0.061 0.000 0.997 219 E CA 1.415 57.818 56.400 0.005 0.000 0.801 219 E CB -0.345 29.363 29.700 0.014 0.000 0.746 219 E HN 0.469 nan 8.360 nan 0.000 0.450 220 L N 0.613 121.762 121.223 -0.122 0.000 2.017 220 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 220 L C 2.824 179.490 176.870 -0.341 0.000 1.073 220 L CA 0.908 55.593 54.840 -0.257 0.000 0.745 220 L CB -0.435 41.528 42.059 -0.161 0.000 0.894 220 L HN 0.241 nan 8.230 nan 0.000 0.432 221 L N -0.434 120.694 121.223 -0.158 0.000 1.989 221 L HA -0.124 4.215 4.340 -0.002 0.000 0.211 221 L C 1.203 178.021 176.870 -0.086 0.000 1.071 221 L CA 1.249 56.038 54.840 -0.084 0.000 0.749 221 L CB -0.823 41.260 42.059 0.040 0.000 0.890 221 L HN 0.396 nan 8.230 nan 0.000 0.431 222 T N -2.085 112.445 114.554 -0.041 0.000 2.761 222 T HA 0.323 4.671 4.350 -0.002 0.000 0.296 222 T C -0.397 174.350 174.700 0.078 0.000 0.934 222 T CA -0.450 61.664 62.100 0.024 0.000 1.091 222 T CB 0.947 69.849 68.868 0.057 0.000 0.896 222 T HN 0.201 nan 8.240 nan 0.000 0.515 223 H N 0.000 119.087 119.070 0.029 0.000 2.539 223 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 223 H CA 0.000 56.061 56.048 0.022 0.000 1.023 223 H CB 0.000 29.775 29.762 0.021 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496