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 2pox_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSVIKPDMKI KLRMEGAVNG HPFAIEGVGL GKPFEGKQSM DLKVKEGGPL DATA SEQUENCE PFAYDILTTV FXXXNRVFAK YPENIVDYFK QSFPEGYSWE RSMNYEDGGI DATA SEQUENCE CNATNDITLD GDCYIYEIRF DGVNFPANGP VMQKRTVKWE PSTEKLYVRD DATA SEQUENCE GVLKGDVNMA LSLEGGGHYR CDFKTTYKAK KVVQLPDYHF VDHHIEIKSH DATA SEQUENCE DKDYSNVNLH EHAEAHSE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.385 55.300 0.141 0.000 0.988 1 M CB 0.000 32.672 32.600 0.119 0.000 1.302 2 S N -0.670 115.085 115.700 0.091 0.000 2.648 2 S HA 0.139 4.614 4.470 0.007 0.000 0.270 2 S C 1.049 175.683 174.600 0.057 0.000 1.034 2 S CA 0.401 58.641 58.200 0.066 0.000 1.376 2 S CB 1.068 64.293 63.200 0.043 0.000 1.227 2 S HN 0.342 nan 8.310 nan 0.000 0.676 3 V N -0.133 119.820 119.914 0.065 0.000 3.596 3 V HA 0.564 4.688 4.120 0.007 0.000 0.289 3 V C 0.273 176.370 176.094 0.005 0.000 1.336 3 V CA -0.037 62.286 62.300 0.039 0.000 1.137 3 V CB -0.127 31.737 31.823 0.069 0.000 0.966 3 V HN 0.436 nan 8.190 nan 0.000 0.428 4 I N 1.356 121.961 120.570 0.058 0.000 2.478 4 I HA 0.537 4.711 4.170 0.007 0.000 0.287 4 I C -0.658 175.568 176.117 0.182 0.000 1.042 4 I CA -0.580 60.754 61.300 0.056 0.000 1.067 4 I CB 1.784 39.806 38.000 0.037 0.000 1.233 4 I HN 0.115 nan 8.210 nan 0.000 0.431 5 K N 7.004 127.488 120.400 0.140 0.000 2.238 5 K HA 0.488 4.812 4.320 0.007 0.000 0.239 5 K C -2.196 174.575 176.600 0.285 0.000 0.987 5 K CA -1.677 54.730 56.287 0.199 0.000 0.857 5 K CB 1.407 33.964 32.500 0.095 0.000 1.154 5 K HN 0.256 nan 8.250 nan 0.000 0.439 6 P HA -0.132 nan 4.420 nan 0.000 0.219 6 P C -0.607 176.827 177.300 0.223 0.000 1.146 6 P CA 1.416 64.713 63.100 0.328 0.000 0.808 6 P CB 0.255 32.082 31.700 0.211 0.000 0.779 7 D N -0.443 120.054 120.400 0.161 0.000 2.481 7 D HA 0.320 4.964 4.640 0.007 0.000 0.246 7 D C 0.021 176.395 176.300 0.124 0.000 1.109 7 D CA -0.045 54.037 54.000 0.137 0.000 0.845 7 D CB 1.188 42.044 40.800 0.094 0.000 1.160 7 D HN -0.113 nan 8.370 nan 0.000 0.534 8 M N 1.189 120.899 119.600 0.185 0.000 2.591 8 M HA 0.401 4.886 4.480 0.007 0.000 0.306 8 M C -0.029 176.388 176.300 0.195 0.000 1.190 8 M CA -0.641 54.760 55.300 0.169 0.000 0.889 8 M CB 2.498 35.267 32.600 0.281 0.000 1.728 8 M HN 0.005 nan 8.290 nan 0.000 0.458 9 K N 1.026 121.489 120.400 0.105 0.000 2.211 9 K HA 0.886 5.210 4.320 0.007 0.000 0.237 9 K C -0.982 175.699 176.600 0.134 0.000 1.002 9 K CA -0.605 55.731 56.287 0.081 0.000 0.885 9 K CB 2.073 34.578 32.500 0.009 0.000 1.136 9 K HN 0.526 nan 8.250 nan 0.000 0.448 10 I N 0.985 121.582 120.570 0.044 0.000 2.619 10 I HA 0.374 4.549 4.170 0.007 0.000 0.292 10 I C -1.043 174.993 176.117 -0.136 0.000 1.100 10 I CA -0.785 60.488 61.300 -0.046 0.000 1.043 10 I CB 2.276 40.220 38.000 -0.093 0.000 1.239 10 I HN 0.363 nan 8.210 nan 0.000 0.420 11 K N 5.821 126.092 120.400 -0.215 0.000 2.468 11 K HA 0.808 5.133 4.320 0.007 0.000 0.252 11 K C -1.824 174.656 176.600 -0.200 0.000 0.932 11 K CA -0.544 55.654 56.287 -0.148 0.000 0.794 11 K CB 2.349 34.807 32.500 -0.070 0.000 1.241 11 K HN 0.499 nan 8.250 nan 0.000 0.428 12 L N -0.258 120.911 121.223 -0.090 0.000 2.465 12 L HA 0.706 5.050 4.340 0.007 0.000 0.257 12 L C -1.357 175.571 176.870 0.096 0.000 0.988 12 L CA -0.775 54.087 54.840 0.036 0.000 0.827 12 L CB 2.125 44.281 42.059 0.162 0.000 1.397 12 L HN 0.568 nan 8.230 nan 0.000 0.410 13 R N 2.718 123.302 120.500 0.139 0.000 2.532 13 R HA 0.758 5.102 4.340 0.007 0.000 0.297 13 R C -1.543 174.857 176.300 0.166 0.000 0.984 13 R CA -0.701 55.479 56.100 0.133 0.000 0.884 13 R CB 1.769 32.117 30.300 0.079 0.000 1.182 13 R HN 1.007 nan 8.270 nan 0.000 0.442 14 M N 3.762 123.488 119.600 0.210 0.000 2.294 14 M HA 0.394 4.878 4.480 0.007 0.000 0.335 14 M C -1.298 175.015 176.300 0.022 0.000 1.079 14 M CA -0.228 55.169 55.300 0.161 0.000 0.982 14 M CB 1.623 34.401 32.600 0.297 0.000 1.651 14 M HN 0.641 nan 8.290 nan 0.000 0.437 15 E N 2.988 123.146 120.200 -0.070 0.000 2.212 15 E HA 0.800 5.154 4.350 0.007 0.000 0.268 15 E C -0.539 175.876 176.600 -0.308 0.000 0.902 15 E CA -0.776 55.509 56.400 -0.192 0.000 0.779 15 E CB 2.406 32.045 29.700 -0.103 0.000 1.172 15 E HN 0.952 nan 8.360 nan 0.000 0.409 16 G N 0.542 108.981 108.800 -0.602 0.000 2.554 16 G HA2 0.697 4.661 3.960 0.007 0.000 0.306 16 G HA3 0.697 4.661 3.960 0.007 0.000 0.306 16 G C -1.819 172.828 174.900 -0.421 0.000 1.320 16 G CA -0.157 44.634 45.100 -0.515 0.000 0.800 16 G HN 0.596 nan 8.290 nan 0.000 0.481 17 A N -1.327 121.531 122.820 0.064 0.000 2.589 17 A HA 0.776 5.101 4.320 0.007 0.000 0.296 17 A C -1.628 176.187 177.584 0.385 0.000 1.062 17 A CA -0.475 51.739 52.037 0.295 0.000 0.686 17 A CB 1.887 20.961 19.000 0.124 0.000 1.282 17 A HN 1.598 nan 8.150 nan 0.000 0.404 18 V N 2.441 122.545 119.914 0.316 0.000 2.531 18 V HA 0.400 4.524 4.120 0.007 0.000 0.301 18 V C -0.062 176.149 176.094 0.194 0.000 1.034 18 V CA -0.572 61.797 62.300 0.116 0.000 0.865 18 V CB 1.376 32.958 31.823 -0.402 0.000 0.995 18 V HN 1.005 nan 8.190 nan 0.000 0.424 19 N N 3.800 122.606 118.700 0.177 0.000 2.708 19 N HA -0.218 4.526 4.740 0.007 0.000 0.249 19 N C 1.153 176.687 175.510 0.041 0.000 1.097 19 N CA 1.847 54.988 53.050 0.151 0.000 0.710 19 N CB -1.144 37.482 38.487 0.231 0.000 1.032 19 N HN 1.565 nan 8.380 nan 0.000 0.551 20 G N -2.101 106.700 108.800 0.002 0.000 2.176 20 G HA2 -0.335 3.629 3.960 0.007 0.000 0.253 20 G HA3 -0.335 3.629 3.960 0.007 0.000 0.253 20 G C -0.242 174.539 174.900 -0.198 0.000 0.979 20 G CA 0.483 45.509 45.100 -0.123 0.000 0.641 20 G HN 0.721 nan 8.290 nan 0.000 0.530 21 H N 1.986 121.143 119.070 0.145 0.000 2.597 21 H HA 0.481 5.041 4.556 0.007 0.000 0.303 21 H C -2.015 173.471 175.328 0.263 0.000 1.057 21 H CA -1.271 54.882 56.048 0.176 0.000 1.261 21 H CB 1.639 31.508 29.762 0.177 0.000 1.397 21 H HN 0.216 nan 8.280 nan 0.000 0.461 22 P HA 0.143 nan 4.420 nan 0.000 0.276 22 P C -0.851 176.671 177.300 0.370 0.000 1.244 22 P CA -0.294 62.948 63.100 0.237 0.000 0.801 22 P CB 1.117 32.877 31.700 0.102 0.000 1.006 23 F N -1.770 118.278 119.950 0.163 0.000 2.745 23 F HA 0.854 5.385 4.527 0.007 0.000 0.316 23 F C -1.951 173.932 175.800 0.138 0.000 1.155 23 F CA -1.444 56.653 58.000 0.162 0.000 0.937 23 F CB 0.962 40.095 39.000 0.223 0.000 1.361 23 F HN 0.513 nan 8.300 nan 0.000 0.472 24 A N 1.568 124.516 122.820 0.214 0.000 2.517 24 A HA 0.829 5.153 4.320 0.007 0.000 0.297 24 A C -1.805 175.931 177.584 0.254 0.000 1.050 24 A CA -0.621 51.482 52.037 0.111 0.000 0.694 24 A CB 1.351 20.385 19.000 0.057 0.000 1.277 24 A HN 0.835 nan 8.150 nan 0.000 0.400 25 I N 1.154 121.877 120.570 0.257 0.000 2.619 25 I HA 0.416 4.590 4.170 0.007 0.000 0.292 25 I C -0.417 175.810 176.117 0.183 0.000 1.100 25 I CA -0.263 61.198 61.300 0.268 0.000 1.043 25 I CB 2.547 40.801 38.000 0.423 0.000 1.239 25 I HN 0.754 nan 8.210 nan 0.000 0.420 26 E N 2.848 123.109 120.200 0.102 0.000 2.244 26 E HA 0.765 5.119 4.350 0.007 0.000 0.266 26 E C -0.586 176.003 176.600 -0.018 0.000 0.914 26 E CA -0.886 55.546 56.400 0.054 0.000 0.794 26 E CB 2.762 32.488 29.700 0.043 0.000 1.210 26 E HN 0.752 nan 8.360 nan 0.000 0.414 27 G N 0.228 109.005 108.800 -0.040 0.000 2.667 27 G HA2 0.547 4.512 3.960 0.007 0.000 0.298 27 G HA3 0.547 4.512 3.960 0.007 0.000 0.298 27 G C -1.457 173.399 174.900 -0.073 0.000 1.377 27 G CA -0.355 44.688 45.100 -0.094 0.000 0.964 27 G HN 0.292 nan 8.290 nan 0.000 0.493 28 V N 0.356 120.226 119.914 -0.074 0.000 2.638 28 V HA 0.955 5.079 4.120 0.007 0.000 0.306 28 V C 0.528 176.578 176.094 -0.073 0.000 1.052 28 V CA 0.273 62.532 62.300 -0.067 0.000 0.885 28 V CB 1.583 33.379 31.823 -0.046 0.000 0.999 28 V HN 1.324 nan 8.190 nan 0.000 0.424 29 G N 3.386 112.139 108.800 -0.078 0.000 2.749 29 G HA2 0.868 4.832 3.960 0.007 0.000 0.300 29 G HA3 0.868 4.832 3.960 0.007 0.000 0.300 29 G C -2.014 172.840 174.900 -0.077 0.000 1.352 29 G CA -0.669 44.376 45.100 -0.091 0.000 0.789 29 G HN 0.641 nan 8.290 nan 0.000 0.509 30 L N -1.154 120.000 121.223 -0.115 0.000 2.518 30 L HA 0.875 5.219 4.340 0.007 0.000 0.257 30 L C 0.170 176.940 176.870 -0.167 0.000 0.980 30 L CA -0.544 54.253 54.840 -0.072 0.000 0.837 30 L CB 2.290 44.325 42.059 -0.040 0.000 1.410 30 L HN 1.117 nan 8.230 nan 0.000 0.410 31 G N 0.287 109.048 108.800 -0.065 0.000 2.660 31 G HA2 0.646 4.610 3.960 0.007 0.000 0.290 31 G HA3 0.646 4.610 3.960 0.007 0.000 0.290 31 G C -1.868 173.181 174.900 0.248 0.000 1.432 31 G CA -0.752 44.279 45.100 -0.116 0.000 0.807 31 G HN 0.366 nan 8.290 nan 0.000 0.485 32 K N 1.641 122.206 120.400 0.275 0.000 2.530 32 K HA 0.276 4.600 4.320 0.007 0.000 0.230 32 K C -2.073 174.714 176.600 0.313 0.000 1.002 32 K CA -1.604 54.849 56.287 0.277 0.000 1.014 32 K CB 2.935 35.549 32.500 0.190 0.000 1.286 32 K HN 0.087 nan 8.250 nan 0.000 0.480 33 P HA -0.124 nan 4.420 nan 0.000 0.216 33 P C 0.518 177.705 177.300 -0.188 0.000 1.150 33 P CA 1.181 64.204 63.100 -0.129 0.000 0.837 33 P CB 0.113 31.482 31.700 -0.553 0.000 0.786 34 F N -0.622 119.412 119.950 0.139 0.000 2.615 34 F HA 0.050 4.581 4.527 0.006 0.000 0.297 34 F C 2.049 177.924 175.800 0.126 0.000 1.124 34 F CA 0.777 58.850 58.000 0.121 0.000 1.451 34 F CB -0.517 38.537 39.000 0.090 0.000 1.103 34 F HN -0.053 nan 8.300 nan 0.000 0.569 35 E N -0.243 120.117 120.200 0.266 0.000 2.452 35 E HA 0.149 4.503 4.350 0.007 0.000 0.197 35 E C 1.365 178.075 176.600 0.184 0.000 1.022 35 E CA 0.357 56.876 56.400 0.198 0.000 0.890 35 E CB 0.196 29.994 29.700 0.163 0.000 0.918 35 E HN 0.318 nan 8.360 nan 0.000 0.496 36 G N 2.410 111.336 108.800 0.211 0.000 2.256 36 G HA2 -0.292 3.672 3.960 0.007 0.000 0.272 36 G HA3 -0.292 3.672 3.960 0.007 0.000 0.272 36 G C -0.324 174.721 174.900 0.240 0.000 1.076 36 G CA 0.498 45.735 45.100 0.228 0.000 0.882 36 G HN 0.112 nan 8.290 nan 0.000 0.497 37 K N -0.311 120.222 120.400 0.222 0.000 2.464 37 K HA 0.668 4.992 4.320 0.007 0.000 0.253 37 K C -0.088 176.516 176.600 0.007 0.000 0.933 37 K CA -0.861 55.515 56.287 0.148 0.000 0.801 37 K CB 2.135 34.706 32.500 0.118 0.000 1.271 37 K HN 0.562 nan 8.250 nan 0.000 0.430 38 Q N -0.365 119.377 119.800 -0.096 0.000 2.482 38 Q HA 0.640 4.984 4.340 0.007 0.000 0.286 38 Q C -1.395 174.434 176.000 -0.285 0.000 1.007 38 Q CA -1.010 54.601 55.803 -0.322 0.000 0.801 38 Q CB 2.135 30.478 28.738 -0.659 0.000 1.455 38 Q HN 0.652 nan 8.270 nan 0.000 0.398 39 S N 1.061 116.548 115.700 -0.355 0.000 2.618 39 S HA 0.914 5.388 4.470 0.007 0.000 0.277 39 S C -0.556 173.896 174.600 -0.247 0.000 1.138 39 S CA -0.850 57.090 58.200 -0.433 0.000 0.844 39 S CB 1.772 64.404 63.200 -0.947 0.000 1.127 39 S HN 0.928 nan 8.310 nan 0.000 0.474 40 M N -0.093 119.412 119.600 -0.159 0.000 2.603 40 M HA 0.650 5.135 4.480 0.007 0.000 0.275 40 M C -2.411 173.855 176.300 -0.056 0.000 1.226 40 M CA -0.668 54.575 55.300 -0.094 0.000 0.870 40 M CB 2.026 34.582 32.600 -0.073 0.000 1.716 40 M HN 0.437 nan 8.290 nan 0.000 0.482 41 D N 2.521 122.885 120.400 -0.059 0.000 2.192 41 D HA 0.746 5.390 4.640 0.007 0.000 0.246 41 D C -1.266 174.987 176.300 -0.078 0.000 1.042 41 D CA -0.202 53.769 54.000 -0.049 0.000 0.847 41 D CB 2.709 43.488 40.800 -0.035 0.000 1.186 41 D HN 0.544 nan 8.370 nan 0.000 0.461 42 L N 1.607 122.781 121.223 -0.082 0.000 2.386 42 L HA 0.456 4.800 4.340 0.007 0.000 0.271 42 L C -0.143 176.711 176.870 -0.026 0.000 0.993 42 L CA -0.713 54.062 54.840 -0.109 0.000 0.819 42 L CB 2.100 44.042 42.059 -0.196 0.000 1.294 42 L HN 0.007 nan 8.230 nan 0.000 0.414 43 K N 2.304 122.709 120.400 0.008 0.000 2.426 43 K HA 0.514 4.838 4.320 0.007 0.000 0.254 43 K C -1.222 175.438 176.600 0.100 0.000 0.936 43 K CA -0.842 55.472 56.287 0.044 0.000 0.801 43 K CB 2.841 35.355 32.500 0.024 0.000 1.139 43 K HN 0.192 nan 8.250 nan 0.000 0.424 44 V N 4.409 124.401 119.914 0.129 0.000 2.479 44 V HA 0.025 4.150 4.120 0.007 0.000 0.281 44 V C 0.943 177.111 176.094 0.122 0.000 1.031 44 V CA 0.166 62.565 62.300 0.164 0.000 1.038 44 V CB 0.721 32.641 31.823 0.162 0.000 0.981 44 V HN 0.712 nan 8.190 nan 0.000 0.478 45 K N 2.921 123.402 120.400 0.136 0.000 2.350 45 K HA 0.310 4.634 4.320 0.007 0.000 0.196 45 K C 0.274 176.935 176.600 0.102 0.000 1.084 45 K CA 0.458 56.806 56.287 0.100 0.000 0.967 45 K CB 0.819 33.372 32.500 0.088 0.000 0.950 45 K HN 0.741 nan 8.250 nan 0.000 0.512 46 E N -0.991 119.293 120.200 0.139 0.000 2.343 46 E HA 0.436 4.790 4.350 0.007 0.000 0.278 46 E C -0.322 176.399 176.600 0.202 0.000 0.910 46 E CA -0.256 56.228 56.400 0.139 0.000 0.757 46 E CB 2.148 31.919 29.700 0.117 0.000 1.218 46 E HN 0.171 nan 8.360 nan 0.000 0.435 47 G N 1.613 110.516 108.800 0.172 0.000 2.157 47 G HA2 -0.225 3.740 3.960 0.007 0.000 0.248 47 G HA3 -0.225 3.740 3.960 0.007 0.000 0.248 47 G C 0.471 175.438 174.900 0.111 0.000 0.979 47 G CA -0.238 44.979 45.100 0.195 0.000 0.650 47 G HN 0.760 nan 8.290 nan 0.000 0.529 48 G N 0.410 109.258 108.800 0.080 0.000 2.539 48 G HA2 0.630 4.594 3.960 0.007 0.000 0.258 48 G HA3 0.630 4.594 3.960 0.007 0.000 0.258 48 G C -1.032 173.874 174.900 0.009 0.000 1.202 48 G CA -0.262 44.854 45.100 0.027 0.000 0.851 48 G HN 0.353 nan 8.290 nan 0.000 0.556 49 P HA 0.176 nan 4.420 nan 0.000 0.271 49 P C 0.007 177.235 177.300 -0.119 0.000 1.220 49 P CA -0.299 62.775 63.100 -0.044 0.000 0.768 49 P CB 0.937 32.615 31.700 -0.036 0.000 0.848 50 L N 5.625 126.721 121.223 -0.211 0.000 2.559 50 L HA 0.040 4.385 4.340 0.007 0.000 0.274 50 L C -0.968 175.607 176.870 -0.492 0.000 1.205 50 L CA -1.056 53.486 54.840 -0.496 0.000 0.907 50 L CB -0.020 41.498 42.059 -0.902 0.000 1.153 50 L HN 0.339 nan 8.230 nan 0.000 0.490 51 P HA 0.053 nan 4.420 nan 0.000 0.257 51 P C -0.587 176.614 177.300 -0.166 0.000 1.325 51 P CA 0.257 63.231 63.100 -0.210 0.000 0.850 51 P CB -0.056 31.589 31.700 -0.092 0.000 1.324 52 F N -2.083 117.717 119.950 -0.249 0.000 2.620 52 F HA 0.812 5.343 4.527 0.007 0.000 0.320 52 F C -0.365 175.219 175.800 -0.360 0.000 1.069 52 F CA -2.487 55.324 58.000 -0.315 0.000 0.953 52 F CB 0.375 39.156 39.000 -0.365 0.000 1.322 52 F HN -0.221 nan 8.300 nan 0.000 0.479 53 A N 1.643 124.379 122.820 -0.140 0.000 2.537 53 A HA 0.036 4.361 4.320 0.007 0.000 0.260 53 A C 0.547 178.049 177.584 -0.137 0.000 1.082 53 A CA -0.050 51.848 52.037 -0.232 0.000 0.765 53 A CB -1.107 17.756 19.000 -0.229 0.000 1.019 53 A HN 0.973 nan 8.150 nan 0.000 0.507 54 Y N 1.971 121.985 120.300 -0.476 0.000 2.241 54 Y HA -0.270 4.284 4.550 0.007 0.000 0.286 54 Y C 1.722 177.606 175.900 -0.026 0.000 1.166 54 Y CA 2.562 60.485 58.100 -0.296 0.000 1.203 54 Y CB 0.141 38.322 38.460 -0.466 0.000 0.977 54 Y HN 0.795 nan 8.280 nan 0.000 0.529 55 D N 0.297 120.754 120.400 0.095 0.000 2.228 55 D HA -0.226 4.418 4.640 0.007 0.000 0.203 55 D C 2.129 178.660 176.300 0.384 0.000 0.988 55 D CA 1.766 55.883 54.000 0.194 0.000 0.864 55 D CB -0.548 40.185 40.800 -0.112 0.000 0.928 55 D HN 0.688 nan 8.370 nan 0.000 0.469 56 I N -2.115 118.593 120.570 0.230 0.000 2.700 56 I HA -0.160 4.014 4.170 0.007 0.000 0.261 56 I C 1.796 178.092 176.117 0.299 0.000 1.219 56 I CA 1.020 62.561 61.300 0.403 0.000 1.463 56 I CB -0.276 37.833 38.000 0.181 0.000 1.092 56 I HN -0.086 nan 8.210 nan 0.000 0.452 57 L N 1.104 122.306 121.223 -0.035 0.000 2.416 57 L HA 0.031 4.375 4.340 0.007 0.000 0.216 57 L C 2.756 179.523 176.870 -0.171 0.000 1.098 57 L CA 1.020 55.616 54.840 -0.407 0.000 0.840 57 L CB -0.694 40.963 42.059 -0.670 0.000 0.981 57 L HN 0.383 nan 8.230 nan 0.000 0.462 58 T N -3.487 111.225 114.554 0.263 0.000 2.821 58 T HA -0.172 4.182 4.350 0.007 0.000 0.267 58 T C 1.861 176.742 174.700 0.300 0.000 1.046 58 T CA 1.596 63.964 62.100 0.446 0.000 1.139 58 T CB -0.797 68.416 68.868 0.574 0.000 0.871 58 T HN 0.393 nan 8.240 nan 0.000 0.454 59 T N -0.342 114.321 114.554 0.181 0.000 3.113 59 T HA 0.136 4.490 4.350 0.007 0.000 0.263 59 T C 1.778 176.532 174.700 0.091 0.000 1.143 59 T CA 0.370 62.495 62.100 0.041 0.000 1.090 59 T CB -0.574 68.237 68.868 -0.094 0.000 0.922 59 T HN 0.283 nan 8.240 nan 0.000 0.521 60 V N -0.179 119.808 119.914 0.123 0.000 2.500 60 V HA 0.237 4.361 4.120 0.007 0.000 0.243 60 V C 1.333 177.568 176.094 0.235 0.000 1.039 60 V CA 0.300 62.743 62.300 0.238 0.000 1.053 60 V CB -0.646 31.277 31.823 0.167 0.000 0.695 60 V HN 0.449 nan 8.190 nan 0.000 0.463 66 R N 1.621 122.017 120.500 -0.173 0.000 2.339 66 R HA 0.112 4.456 4.340 0.007 0.000 0.199 66 R C 1.110 177.193 176.300 -0.362 0.000 1.018 66 R CA 0.294 56.061 56.100 -0.556 0.000 1.036 66 R CB -0.482 28.817 30.300 -1.667 0.000 0.899 66 R HN 0.473 nan 8.270 nan 0.000 0.473 67 V N -0.053 119.734 119.914 -0.211 0.000 2.490 67 V HA -0.181 3.943 4.120 0.007 0.000 0.250 67 V C 1.203 177.056 176.094 -0.402 0.000 1.061 67 V CA 1.347 63.462 62.300 -0.308 0.000 1.064 67 V CB -0.548 30.905 31.823 -0.616 0.000 0.670 67 V HN 0.114 nan 8.190 nan 0.000 0.461 68 F N 0.819 120.731 119.950 -0.063 0.000 2.949 68 F HA 0.589 5.120 4.527 0.007 0.000 0.291 68 F C 0.740 176.562 175.800 0.037 0.000 1.214 68 F CA 0.056 58.050 58.000 -0.010 0.000 1.381 68 F CB -0.266 38.746 39.000 0.019 0.000 1.066 68 F HN 0.043 nan 8.300 nan 0.000 0.520 69 A N 1.029 123.951 122.820 0.171 0.000 2.331 69 A HA 0.455 4.779 4.320 0.007 0.000 0.320 69 A C -0.325 177.395 177.584 0.228 0.000 1.138 69 A CA -0.904 51.240 52.037 0.178 0.000 0.790 69 A CB 0.879 19.965 19.000 0.144 0.000 1.206 69 A HN 0.263 nan 8.150 nan 0.000 0.470 70 K N 2.648 123.150 120.400 0.170 0.000 2.349 70 K HA 0.295 4.619 4.320 0.007 0.000 0.289 70 K C -1.622 175.056 176.600 0.129 0.000 1.064 70 K CA 0.161 56.561 56.287 0.188 0.000 0.947 70 K CB 0.124 32.722 32.500 0.163 0.000 1.007 70 K HN 0.666 nan 8.250 nan 0.000 0.478 71 Y N 5.604 125.977 120.300 0.120 0.000 2.328 71 Y HA 0.260 4.814 4.550 0.006 0.000 0.337 71 Y C -1.532 174.419 175.900 0.085 0.000 1.008 71 Y CA -1.842 56.311 58.100 0.089 0.000 1.129 71 Y CB 1.137 39.635 38.460 0.062 0.000 1.185 71 Y HN 0.652 nan 8.280 nan 0.000 0.476 72 P HA 0.014 nan 4.420 nan 0.000 0.272 72 P C 0.330 177.705 177.300 0.124 0.000 1.240 72 P CA -0.191 62.981 63.100 0.120 0.000 0.791 72 P CB 1.051 32.796 31.700 0.075 0.000 0.978 73 E N 0.681 120.932 120.200 0.086 0.000 2.204 73 E HA -0.177 4.177 4.350 0.007 0.000 0.195 73 E C 1.291 177.917 176.600 0.044 0.000 0.990 73 E CA 0.884 57.323 56.400 0.064 0.000 0.821 73 E CB -0.024 29.701 29.700 0.042 0.000 0.750 73 E HN 0.439 nan 8.360 nan 0.000 0.477 74 N N 0.477 119.200 118.700 0.038 0.000 2.398 74 N HA -0.033 4.712 4.740 0.007 0.000 0.188 74 N C 0.321 175.831 175.510 -0.001 0.000 1.122 74 N CA 0.219 53.279 53.050 0.017 0.000 0.866 74 N CB 0.219 38.716 38.487 0.016 0.000 0.970 74 N HN 0.110 nan 8.380 nan 0.000 0.462 75 I N 1.406 121.985 120.570 0.015 0.000 2.406 75 I HA 0.216 4.390 4.170 0.007 0.000 0.290 75 I C -0.134 175.973 176.117 -0.017 0.000 0.999 75 I CA -1.179 60.103 61.300 -0.031 0.000 1.124 75 I CB 2.456 40.418 38.000 -0.063 0.000 1.289 75 I HN -0.296 nan 8.210 nan 0.000 0.441 76 V N 4.862 124.718 119.914 -0.096 0.000 2.557 76 V HA -0.096 4.028 4.120 0.007 0.000 0.301 76 V C 0.374 176.298 176.094 -0.283 0.000 1.026 76 V CA 0.544 62.763 62.300 -0.134 0.000 1.137 76 V CB 0.378 32.138 31.823 -0.105 0.000 0.917 76 V HN 0.676 nan 8.190 nan 0.000 0.484 77 D N 3.932 124.108 120.400 -0.373 0.000 2.479 77 D HA 0.093 4.737 4.640 0.007 0.000 0.218 77 D C 0.542 176.535 176.300 -0.511 0.000 1.131 77 D CA -0.381 53.179 54.000 -0.734 0.000 0.916 77 D CB 0.446 40.888 40.800 -0.596 0.000 1.022 77 D HN 0.572 nan 8.370 nan 0.000 0.515 78 Y N 3.571 123.418 120.300 -0.756 0.000 2.224 78 Y HA -0.212 4.342 4.550 0.006 0.000 0.289 78 Y C 1.111 176.517 175.900 -0.824 0.000 1.146 78 Y CA 1.733 59.352 58.100 -0.802 0.000 1.182 78 Y CB -0.077 37.747 38.460 -1.060 0.000 0.983 78 Y HN 0.339 nan 8.280 nan 0.000 0.524 79 F N -0.104 119.619 119.950 -0.379 0.000 2.118 79 F HA -0.054 4.477 4.527 0.006 0.000 0.293 79 F C 2.283 177.983 175.800 -0.167 0.000 1.102 79 F CA 1.282 59.017 58.000 -0.442 0.000 1.247 79 F CB -0.594 38.159 39.000 -0.412 0.000 1.017 79 F HN -0.255 nan 8.300 nan 0.000 0.475 80 K N -0.001 120.405 120.400 0.010 0.000 2.147 80 K HA -0.167 4.157 4.320 0.007 0.000 0.205 80 K C 1.943 178.590 176.600 0.079 0.000 1.049 80 K CA 1.013 57.343 56.287 0.070 0.000 0.936 80 K CB -0.230 32.252 32.500 -0.029 0.000 0.722 80 K HN 0.226 nan 8.250 nan 0.000 0.446 81 Q N 0.076 119.813 119.800 -0.105 0.000 2.369 81 Q HA -0.053 4.291 4.340 0.007 0.000 0.206 81 Q C 1.954 177.840 176.000 -0.191 0.000 0.963 81 Q CA 1.176 56.894 55.803 -0.142 0.000 0.894 81 Q CB 0.190 28.794 28.738 -0.224 0.000 0.965 81 Q HN 0.341 nan 8.270 nan 0.000 0.475 82 S N -0.959 114.573 115.700 -0.281 0.000 2.522 82 S HA 0.049 4.523 4.470 0.007 0.000 0.227 82 S C 0.528 174.888 174.600 -0.400 0.000 0.986 82 S CA -0.216 57.731 58.200 -0.421 0.000 0.929 82 S CB -0.137 62.717 63.200 -0.576 0.000 0.769 82 S HN 0.049 nan 8.310 nan 0.000 0.529 83 F N 2.367 122.323 119.950 0.010 0.000 2.377 83 F HA 0.446 4.977 4.527 0.006 0.000 0.328 83 F C -1.179 174.636 175.800 0.026 0.000 1.094 83 F CA -2.372 55.666 58.000 0.064 0.000 1.093 83 F CB 0.881 39.959 39.000 0.131 0.000 1.214 83 F HN -0.120 nan 8.300 nan 0.000 0.518 84 P HA -0.084 nan 4.420 nan 0.000 0.225 84 P C 0.622 178.040 177.300 0.197 0.000 1.156 84 P CA 1.199 64.460 63.100 0.268 0.000 0.787 84 P CB 0.240 32.025 31.700 0.142 0.000 0.802 85 E N 0.182 120.401 120.200 0.032 0.000 2.110 85 E HA 0.125 4.479 4.350 0.007 0.000 0.193 85 E C 1.433 177.961 176.600 -0.120 0.000 0.988 85 E CA 1.248 57.630 56.400 -0.030 0.000 0.804 85 E CB -0.798 28.867 29.700 -0.057 0.000 0.745 85 E HN 0.329 nan 8.360 nan 0.000 0.458 86 G N -0.612 107.930 108.800 -0.430 0.000 2.627 86 G HA2 -0.101 3.863 3.960 0.007 0.000 0.214 86 G HA3 -0.101 3.863 3.960 0.007 0.000 0.214 86 G C -0.796 173.923 174.900 -0.303 0.000 1.331 86 G CA -0.381 44.255 45.100 -0.774 0.000 0.891 86 G HN 0.365 nan 8.290 nan 0.000 0.539 87 Y N -2.067 118.054 120.300 -0.298 0.000 2.764 87 Y HA 0.859 5.414 4.550 0.008 0.000 0.331 87 Y C -0.036 175.889 175.900 0.043 0.000 1.280 87 Y CA -0.387 57.669 58.100 -0.074 0.000 1.065 87 Y CB 0.856 39.325 38.460 0.016 0.000 1.319 87 Y HN 1.899 nan 8.280 nan 0.000 0.453 88 S N 0.605 116.347 115.700 0.071 0.000 2.627 88 S HA 0.830 5.304 4.470 0.007 0.000 0.283 88 S C -1.578 173.144 174.600 0.204 0.000 1.127 88 S CA -0.688 57.451 58.200 -0.101 0.000 0.863 88 S CB 2.184 65.326 63.200 -0.095 0.000 1.121 88 S HN 1.420 nan 8.310 nan 0.000 0.479 89 W N 0.468 121.767 121.300 -0.003 0.000 3.031 89 W HA 0.771 5.436 4.660 0.008 0.000 0.337 89 W C -1.385 175.065 176.519 -0.115 0.000 1.187 89 W CA -0.830 56.495 57.345 -0.033 0.000 1.166 89 W CB 0.939 30.365 29.460 -0.056 0.000 1.437 89 W HN 0.934 nan 8.180 nan 0.000 0.551 90 E N 1.981 122.326 120.200 0.243 0.000 2.317 90 E HA 0.753 5.107 4.350 0.007 0.000 0.270 90 E C -1.393 175.302 176.600 0.158 0.000 0.885 90 E CA -1.225 55.261 56.400 0.144 0.000 0.760 90 E CB 3.468 33.167 29.700 -0.000 0.000 1.227 90 E HN 0.505 nan 8.360 nan 0.000 0.434 91 R N 1.221 121.795 120.500 0.124 0.000 2.566 91 R HA 0.335 4.679 4.340 0.007 0.000 0.271 91 R C -1.696 174.529 176.300 -0.125 0.000 1.071 91 R CA -0.472 55.609 56.100 -0.032 0.000 0.915 91 R CB 2.491 32.749 30.300 -0.070 0.000 1.228 91 R HN 0.577 nan 8.270 nan 0.000 0.449 92 S N 3.673 119.266 115.700 -0.179 0.000 2.509 92 S HA 0.603 5.077 4.470 0.007 0.000 0.297 92 S C -0.658 173.749 174.600 -0.322 0.000 1.118 92 S CA -0.622 57.453 58.200 -0.210 0.000 1.074 92 S CB 0.839 63.951 63.200 -0.146 0.000 1.038 92 S HN 0.566 nan 8.310 nan 0.000 0.498 93 M N 4.761 124.148 119.600 -0.354 0.000 2.053 93 M HA 0.342 4.826 4.480 0.007 0.000 0.297 93 M C -0.659 175.467 176.300 -0.291 0.000 0.921 93 M CA -0.523 54.478 55.300 -0.498 0.000 0.918 93 M CB 1.408 33.596 32.600 -0.687 0.000 1.499 93 M HN 0.464 nan 8.290 nan 0.000 0.422 94 N N 3.204 121.756 118.700 -0.247 0.000 2.546 94 N HA 0.267 5.011 4.740 0.007 0.000 0.238 94 N C -1.699 173.721 175.510 -0.149 0.000 0.984 94 N CA -0.118 52.853 53.050 -0.132 0.000 0.935 94 N CB 0.556 38.989 38.487 -0.091 0.000 1.122 94 N HN 0.407 nan 8.380 nan 0.000 0.510 95 Y N 0.843 121.117 120.300 -0.043 0.000 2.300 95 Y HA 0.068 4.622 4.550 0.007 0.000 0.328 95 Y C 1.948 177.778 175.900 -0.117 0.000 1.270 95 Y CA -0.321 57.715 58.100 -0.107 0.000 1.352 95 Y CB 0.953 39.393 38.460 -0.033 0.000 1.286 95 Y HN 0.532 nan 8.280 nan 0.000 0.536 96 E N -0.310 119.869 120.200 -0.035 0.000 2.265 96 E HA -0.205 4.149 4.350 0.007 0.000 0.196 96 E C 0.306 176.971 176.600 0.107 0.000 0.996 96 E CA 1.516 57.930 56.400 0.024 0.000 0.832 96 E CB -0.197 29.513 29.700 0.017 0.000 0.756 96 E HN 0.749 nan 8.360 nan 0.000 0.491 97 D N -0.442 120.082 120.400 0.208 0.000 2.342 97 D HA 0.125 4.769 4.640 0.007 0.000 0.221 97 D C 1.280 177.638 176.300 0.098 0.000 1.101 97 D CA 0.361 54.478 54.000 0.195 0.000 0.837 97 D CB 0.501 41.478 40.800 0.295 0.000 0.938 97 D HN 0.342 nan 8.370 nan 0.000 0.508 98 G N -0.543 108.289 108.800 0.053 0.000 2.217 98 G HA2 -0.188 3.776 3.960 0.007 0.000 0.246 98 G HA3 -0.188 3.776 3.960 0.007 0.000 0.246 98 G C 0.731 175.547 174.900 -0.139 0.000 0.990 98 G CA -0.093 44.991 45.100 -0.027 0.000 0.627 98 G HN 0.786 nan 8.290 nan 0.000 0.522 99 G N 0.159 108.812 108.800 -0.245 0.000 2.340 99 G HA2 0.473 4.437 3.960 0.007 0.000 0.245 99 G HA3 0.473 4.437 3.960 0.007 0.000 0.245 99 G C -0.105 174.522 174.900 -0.456 0.000 1.294 99 G CA 0.250 44.826 45.100 -0.873 0.000 0.896 99 G HN 0.803 nan 8.290 nan 0.000 0.522 100 I N 1.135 121.438 120.570 -0.444 0.000 2.533 100 I HA 0.255 4.429 4.170 0.007 0.000 0.290 100 I C -0.507 175.552 176.117 -0.098 0.000 1.056 100 I CA -0.694 60.524 61.300 -0.136 0.000 1.057 100 I CB 2.357 40.278 38.000 -0.132 0.000 1.240 100 I HN 0.319 nan 8.210 nan 0.000 0.423 101 C N 4.464 123.759 119.300 -0.009 0.000 2.345 101 C HA 0.504 4.968 4.460 0.007 0.000 0.323 101 C C -0.077 174.719 174.990 -0.324 0.000 1.276 101 C CA -0.777 58.115 59.018 -0.209 0.000 1.543 101 C CB 0.623 28.247 27.740 -0.193 0.000 2.211 101 C HN 0.609 nan 8.230 nan 0.000 0.493 102 N N 1.638 120.113 118.700 -0.375 0.000 2.399 102 N HA 0.798 5.542 4.740 0.007 0.000 0.295 102 N C -0.524 174.781 175.510 -0.341 0.000 1.048 102 N CA 0.015 52.894 53.050 -0.285 0.000 0.886 102 N CB 1.873 40.242 38.487 -0.196 0.000 1.185 102 N HN 0.910 nan 8.380 nan 0.000 0.487 103 A N 0.397 123.107 122.820 -0.184 0.000 2.539 103 A HA 0.811 5.135 4.320 0.007 0.000 0.296 103 A C -0.590 176.933 177.584 -0.102 0.000 1.073 103 A CA -0.642 51.336 52.037 -0.099 0.000 0.700 103 A CB 1.195 20.252 19.000 0.096 0.000 1.296 103 A HN 0.610 nan 8.150 nan 0.000 0.405 104 T N -0.703 113.688 114.554 -0.270 0.000 2.909 104 T HA 0.720 5.074 4.350 0.007 0.000 0.299 104 T C -1.160 173.084 174.700 -0.761 0.000 1.073 104 T CA -0.795 61.013 62.100 -0.486 0.000 0.999 104 T CB 1.829 70.530 68.868 -0.278 0.000 1.098 104 T HN 0.674 nan 8.240 nan 0.000 0.477 105 N N 0.965 118.976 118.700 -1.149 0.000 2.371 105 N HA 0.398 5.143 4.740 0.007 0.000 0.291 105 N C -2.215 172.893 175.510 -0.669 0.000 1.053 105 N CA -0.458 52.010 53.050 -0.970 0.000 0.870 105 N CB 2.312 39.938 38.487 -1.435 0.000 1.503 105 N HN 0.868 nan 8.380 nan 0.000 0.485 106 D N 2.934 123.119 120.400 -0.359 0.000 2.329 106 D HA 0.423 5.067 4.640 0.007 0.000 0.232 106 D C -0.525 175.695 176.300 -0.134 0.000 1.088 106 D CA -0.251 53.611 54.000 -0.230 0.000 0.835 106 D CB 0.591 41.316 40.800 -0.125 0.000 1.078 106 D HN 0.448 nan 8.370 nan 0.000 0.495 107 I N 3.758 124.227 120.570 -0.169 0.000 2.330 107 I HA 0.300 4.474 4.170 0.007 0.000 0.289 107 I C 0.585 176.829 176.117 0.212 0.000 1.001 107 I CA -0.470 60.862 61.300 0.054 0.000 1.193 107 I CB 1.572 39.526 38.000 -0.077 0.000 1.345 107 I HN 0.366 nan 8.210 nan 0.000 0.461 108 T N 3.636 118.380 114.554 0.317 0.000 2.927 108 T HA 0.763 5.117 4.350 0.007 0.000 0.286 108 T C -0.767 174.188 174.700 0.425 0.000 1.040 108 T CA -0.880 61.409 62.100 0.315 0.000 1.010 108 T CB 2.178 71.148 68.868 0.170 0.000 1.177 108 T HN 0.300 nan 8.240 nan 0.000 0.546 109 L N 1.392 122.810 121.223 0.326 0.000 2.376 109 L HA 0.691 5.036 4.340 0.007 0.000 0.275 109 L C -1.727 175.176 176.870 0.056 0.000 0.987 109 L CA -0.341 54.593 54.840 0.157 0.000 0.828 109 L CB 1.765 43.927 42.059 0.171 0.000 1.249 109 L HN 0.881 nan 8.230 nan 0.000 0.409 110 D N 4.291 124.682 120.400 -0.015 0.000 2.454 110 D HA 0.619 5.263 4.640 0.007 0.000 0.247 110 D C 0.750 177.016 176.300 -0.057 0.000 1.129 110 D CA 0.832 54.823 54.000 -0.015 0.000 0.877 110 D CB 1.218 42.020 40.800 0.003 0.000 1.082 110 D HN 0.925 nan 8.370 nan 0.000 0.537 111 G N 4.750 113.520 108.800 -0.050 0.000 2.602 111 G HA2 -0.349 3.615 3.960 0.007 0.000 0.310 111 G HA3 -0.349 3.615 3.960 0.007 0.000 0.310 111 G C 0.616 175.446 174.900 -0.115 0.000 1.183 111 G CA 0.702 45.766 45.100 -0.061 0.000 0.979 111 G HN 0.666 nan 8.290 nan 0.000 0.545 112 D N 0.560 120.890 120.400 -0.117 0.000 2.368 112 D HA 0.318 4.962 4.640 0.007 0.000 0.218 112 D C 0.511 176.678 176.300 -0.222 0.000 1.112 112 D CA 0.367 54.270 54.000 -0.162 0.000 0.834 112 D CB -0.668 40.084 40.800 -0.080 0.000 0.953 112 D HN 0.568 nan 8.370 nan 0.000 0.505 113 C N 0.922 120.089 119.300 -0.221 0.000 2.379 113 C HA 0.474 4.938 4.460 0.007 0.000 0.323 113 C C -0.396 174.450 174.990 -0.241 0.000 1.262 113 C CA -1.085 57.826 59.018 -0.178 0.000 1.581 113 C CB -0.457 27.238 27.740 -0.074 0.000 2.221 113 C HN 0.181 nan 8.230 nan 0.000 0.497 114 Y N 2.341 122.651 120.300 0.018 0.000 2.304 114 Y HA 0.554 5.108 4.550 0.007 0.000 0.328 114 Y C 0.605 176.507 175.900 0.002 0.000 1.123 114 Y CA -0.163 57.984 58.100 0.078 0.000 1.218 114 Y CB 0.510 39.103 38.460 0.222 0.000 1.207 114 Y HN 0.476 nan 8.280 nan 0.000 0.495 115 I N 4.403 125.129 120.570 0.260 0.000 2.406 115 I HA 0.242 4.416 4.170 0.007 0.000 0.290 115 I C -1.266 175.053 176.117 0.336 0.000 0.999 115 I CA -1.027 60.358 61.300 0.143 0.000 1.124 115 I CB 0.990 39.055 38.000 0.108 0.000 1.289 115 I HN 0.413 nan 8.210 nan 0.000 0.441 116 Y N 3.929 124.302 120.300 0.122 0.000 2.352 116 Y HA 0.411 4.965 4.550 0.007 0.000 0.339 116 Y C 0.173 176.094 175.900 0.035 0.000 0.992 116 Y CA -1.749 56.394 58.100 0.072 0.000 1.100 116 Y CB 1.071 39.596 38.460 0.110 0.000 1.192 116 Y HN 0.499 nan 8.280 nan 0.000 0.458 117 E N 4.348 124.628 120.200 0.132 0.000 2.092 117 E HA 0.532 4.886 4.350 0.007 0.000 0.271 117 E C -1.386 175.199 176.600 -0.025 0.000 0.919 117 E CA -0.249 56.180 56.400 0.049 0.000 0.760 117 E CB 0.567 30.272 29.700 0.009 0.000 1.106 117 E HN 0.670 nan 8.360 nan 0.000 0.408 118 I N 3.611 124.187 120.570 0.010 0.000 2.474 118 I HA 0.442 4.616 4.170 0.007 0.000 0.294 118 I C -0.224 175.870 176.117 -0.039 0.000 1.005 118 I CA -0.979 60.292 61.300 -0.048 0.000 1.113 118 I CB 1.840 39.868 38.000 0.046 0.000 1.289 118 I HN 0.360 nan 8.210 nan 0.000 0.436 119 R N 5.360 125.814 120.500 -0.076 0.000 2.599 119 R HA 0.599 4.943 4.340 0.007 0.000 0.295 119 R C -2.036 174.280 176.300 0.026 0.000 0.963 119 R CA -0.507 55.566 56.100 -0.045 0.000 0.883 119 R CB 1.287 31.537 30.300 -0.083 0.000 1.171 119 R HN 0.493 nan 8.270 nan 0.000 0.450 120 F N 2.513 122.390 119.950 -0.123 0.000 2.557 120 F HA 0.451 4.982 4.527 0.007 0.000 0.316 120 F C -1.501 174.276 175.800 -0.039 0.000 1.141 120 F CA -0.482 57.482 58.000 -0.061 0.000 0.922 120 F CB 2.015 41.016 39.000 0.002 0.000 1.194 120 F HN 0.653 nan 8.300 nan 0.000 0.443 121 D N 3.787 123.964 120.400 -0.371 0.000 2.736 121 D HA 0.525 5.169 4.640 0.007 0.000 0.243 121 D C -0.562 175.584 176.300 -0.256 0.000 1.304 121 D CA -0.360 53.537 54.000 -0.171 0.000 0.934 121 D CB 2.008 42.742 40.800 -0.110 0.000 1.382 121 D HN 0.731 nan 8.370 nan 0.000 0.571 122 G N 0.625 109.395 108.800 -0.050 0.000 2.452 122 G HA2 0.666 4.630 3.960 0.007 0.000 0.324 122 G HA3 0.666 4.630 3.960 0.007 0.000 0.324 122 G C -0.486 174.472 174.900 0.096 0.000 1.214 122 G CA -0.776 44.370 45.100 0.076 0.000 0.947 122 G HN 0.480 nan 8.290 nan 0.000 0.478 123 V N -0.549 119.347 119.914 -0.030 0.000 3.078 123 V HA 0.702 4.826 4.120 0.007 0.000 0.311 123 V C 0.183 176.158 176.094 -0.200 0.000 1.138 123 V CA -1.197 61.072 62.300 -0.052 0.000 1.007 123 V CB 1.874 33.657 31.823 -0.066 0.000 1.045 123 V HN 0.759 nan 8.190 nan 0.000 0.432 124 N N -0.380 118.258 118.700 -0.102 0.000 2.776 124 N HA -0.176 4.568 4.740 0.007 0.000 0.250 124 N C -0.788 174.604 175.510 -0.196 0.000 1.112 124 N CA 1.034 54.006 53.050 -0.130 0.000 0.733 124 N CB -1.448 36.950 38.487 -0.149 0.000 1.097 124 N HN 0.754 nan 8.380 nan 0.000 0.558 125 F N 1.509 121.466 119.950 0.012 0.000 2.445 125 F HA 0.309 4.840 4.527 0.007 0.000 0.359 125 F C -1.393 174.411 175.800 0.006 0.000 1.101 125 F CA -1.791 56.211 58.000 0.003 0.000 1.177 125 F CB 0.492 39.472 39.000 -0.034 0.000 1.110 125 F HN -0.118 nan 8.300 nan 0.000 0.522 126 P HA 0.104 nan 4.420 nan 0.000 0.271 126 P C 0.234 177.583 177.300 0.083 0.000 1.216 126 P CA -0.094 63.065 63.100 0.097 0.000 0.776 126 P CB 0.983 32.726 31.700 0.071 0.000 0.881 127 A N 3.537 126.393 122.820 0.060 0.000 1.948 127 A HA -0.233 4.091 4.320 0.007 0.000 0.220 127 A C 1.484 179.074 177.584 0.010 0.000 1.177 127 A CA 2.103 54.163 52.037 0.037 0.000 0.636 127 A CB -1.219 17.801 19.000 0.032 0.000 0.815 127 A HN 0.724 nan 8.150 nan 0.000 0.449 128 N N -0.099 118.606 118.700 0.008 0.000 2.268 128 N HA 0.228 4.972 4.740 0.007 0.000 0.204 128 N C 0.560 176.053 175.510 -0.030 0.000 1.124 128 N CA 0.585 53.629 53.050 -0.011 0.000 0.838 128 N CB -0.569 37.915 38.487 -0.003 0.000 0.994 128 N HN 0.290 nan 8.380 nan 0.000 0.489 129 G N 0.723 109.504 108.800 -0.033 0.000 2.522 129 G HA2 0.349 4.313 3.960 0.007 0.000 0.304 129 G HA3 0.349 4.313 3.960 0.007 0.000 0.304 129 G C -1.597 173.191 174.900 -0.187 0.000 1.210 129 G CA -1.341 43.706 45.100 -0.087 0.000 0.960 129 G HN -0.013 nan 8.290 nan 0.000 0.497 130 P HA -0.047 nan 4.420 nan 0.000 0.223 130 P C 1.821 178.896 177.300 -0.375 0.000 1.151 130 P CA 0.363 63.230 63.100 -0.389 0.000 0.787 130 P CB 0.246 31.603 31.700 -0.572 0.000 0.788 131 V N 0.256 119.921 119.914 -0.415 0.000 2.255 131 V HA -0.182 3.942 4.120 0.007 0.000 0.243 131 V C 2.586 178.522 176.094 -0.263 0.000 1.038 131 V CA 1.757 63.815 62.300 -0.404 0.000 1.008 131 V CB -1.087 30.313 31.823 -0.705 0.000 0.645 131 V HN 0.017 nan 8.190 nan 0.000 0.449 132 M N -0.493 119.000 119.600 -0.178 0.000 2.394 132 M HA -0.067 4.418 4.480 0.007 0.000 0.264 132 M C 1.925 178.168 176.300 -0.095 0.000 1.073 132 M CA 1.254 56.501 55.300 -0.089 0.000 1.111 132 M CB -1.131 31.458 32.600 -0.018 0.000 1.401 132 M HN 0.424 nan 8.290 nan 0.000 0.448 133 Q N 0.411 120.139 119.800 -0.119 0.000 2.360 133 Q HA 0.070 4.414 4.340 0.007 0.000 0.202 133 Q C -0.204 175.720 176.000 -0.127 0.000 0.915 133 Q CA -0.119 55.619 55.803 -0.107 0.000 0.943 133 Q CB 0.317 28.998 28.738 -0.095 0.000 1.064 133 Q HN 0.397 nan 8.270 nan 0.000 0.511 134 K N 0.557 120.858 120.400 -0.166 0.000 3.244 134 K HA -0.212 4.112 4.320 0.007 0.000 0.270 134 K C -0.071 176.435 176.600 -0.157 0.000 1.016 134 K CA 0.379 56.554 56.287 -0.187 0.000 0.754 134 K CB -0.907 31.482 32.500 -0.186 0.000 1.326 134 K HN 0.259 nan 8.250 nan 0.000 0.465 135 R N 0.359 120.756 120.500 -0.172 0.000 2.507 135 R HA 0.018 4.362 4.340 0.007 0.000 0.298 135 R C 0.617 176.824 176.300 -0.154 0.000 0.999 135 R CA 0.396 56.409 56.100 -0.145 0.000 1.082 135 R CB 0.650 30.865 30.300 -0.142 0.000 1.246 135 R HN 0.409 nan 8.270 nan 0.000 0.553 136 T N -3.402 111.047 114.554 -0.175 0.000 2.934 136 T HA 0.354 4.708 4.350 0.007 0.000 0.283 136 T C 1.061 175.684 174.700 -0.128 0.000 1.005 136 T CA -0.743 61.254 62.100 -0.173 0.000 1.041 136 T CB 2.160 70.897 68.868 -0.219 0.000 1.042 136 T HN -0.214 nan 8.240 nan 0.000 0.505 137 V N 1.098 120.943 119.914 -0.116 0.000 2.840 137 V HA 0.368 4.492 4.120 0.007 0.000 0.234 137 V C 0.301 176.373 176.094 -0.035 0.000 1.159 137 V CA 0.887 63.153 62.300 -0.057 0.000 1.194 137 V CB -0.210 31.584 31.823 -0.049 0.000 0.971 137 V HN 1.173 nan 8.190 nan 0.000 0.494 138 K N -1.710 118.648 120.400 -0.070 0.000 2.607 138 K HA 0.315 4.639 4.320 0.007 0.000 0.287 138 K C -2.105 174.465 176.600 -0.050 0.000 0.996 138 K CA -0.739 55.537 56.287 -0.019 0.000 0.876 138 K CB 0.607 33.141 32.500 0.057 0.000 1.496 138 K HN 0.004 nan 8.250 nan 0.000 0.415 139 W N 2.377 123.730 121.300 0.087 0.000 2.287 139 W HA 0.225 4.889 4.660 0.007 0.000 0.313 139 W C 0.172 176.696 176.519 0.009 0.000 1.267 139 W CA -0.143 57.246 57.345 0.074 0.000 1.201 139 W CB 0.892 30.395 29.460 0.071 0.000 1.196 139 W HN 0.329 nan 8.180 nan 0.000 0.536 140 E N 4.093 124.470 120.200 0.294 0.000 2.413 140 E HA 0.042 4.396 4.350 0.007 0.000 0.263 140 E C -2.038 174.592 176.600 0.050 0.000 1.015 140 E CA -1.586 54.899 56.400 0.142 0.000 0.916 140 E CB -0.018 29.759 29.700 0.129 0.000 0.947 140 E HN -0.006 nan 8.360 nan 0.000 0.440 141 P HA -0.061 nan 4.420 nan 0.000 0.262 141 P C -0.473 176.728 177.300 -0.165 0.000 1.182 141 P CA 0.530 63.547 63.100 -0.138 0.000 0.761 141 P CB 0.615 32.277 31.700 -0.063 0.000 0.795 142 S N 1.219 116.687 115.700 -0.388 0.000 2.794 142 S HA 0.762 5.236 4.470 0.007 0.000 0.299 142 S C -0.998 173.234 174.600 -0.612 0.000 1.179 142 S CA -0.644 57.323 58.200 -0.389 0.000 0.838 142 S CB 1.326 64.401 63.200 -0.207 0.000 1.206 142 S HN 0.214 nan 8.310 nan 0.000 0.523 143 T N 1.207 115.605 114.554 -0.260 0.000 2.949 143 T HA 0.437 4.791 4.350 0.007 0.000 0.300 143 T C -1.066 173.692 174.700 0.097 0.000 0.988 143 T CA -0.461 61.596 62.100 -0.071 0.000 0.993 143 T CB 1.297 70.182 68.868 0.029 0.000 0.984 143 T HN 0.692 nan 8.240 nan 0.000 0.442 144 E N 2.938 123.253 120.200 0.191 0.000 2.338 144 E HA 0.184 4.539 4.350 0.007 0.000 0.272 144 E C -0.557 176.116 176.600 0.122 0.000 1.029 144 E CA -0.505 55.984 56.400 0.148 0.000 0.872 144 E CB 0.602 30.367 29.700 0.109 0.000 1.015 144 E HN 0.393 nan 8.360 nan 0.000 0.417 145 K N 4.379 124.848 120.400 0.114 0.000 2.262 145 K HA 0.291 4.615 4.320 0.007 0.000 0.282 145 K C -0.830 175.777 176.600 0.012 0.000 1.066 145 K CA -0.465 55.852 56.287 0.050 0.000 0.901 145 K CB 0.814 33.389 32.500 0.125 0.000 1.089 145 K HN 0.326 nan 8.250 nan 0.000 0.476 146 L N 4.428 125.509 121.223 -0.237 0.000 2.317 146 L HA 0.499 4.843 4.340 0.007 0.000 0.281 146 L C -0.776 176.038 176.870 -0.095 0.000 1.024 146 L CA -0.665 54.033 54.840 -0.238 0.000 0.810 146 L CB 0.590 42.296 42.059 -0.588 0.000 1.240 146 L HN 0.549 nan 8.230 nan 0.000 0.427 147 Y N 0.676 120.883 120.300 -0.155 0.000 2.624 147 Y HA 0.762 5.316 4.550 0.006 0.000 0.334 147 Y C -1.450 174.414 175.900 -0.061 0.000 1.155 147 Y CA -1.591 56.462 58.100 -0.078 0.000 1.046 147 Y CB 0.973 39.392 38.460 -0.068 0.000 1.316 147 Y HN 0.117 nan 8.280 nan 0.000 0.457 148 V N 3.638 123.561 119.914 0.014 0.000 2.370 148 V HA 0.590 4.714 4.120 0.007 0.000 0.283 148 V C -0.351 175.772 176.094 0.050 0.000 1.023 148 V CA -0.618 61.644 62.300 -0.063 0.000 0.857 148 V CB 1.214 33.011 31.823 -0.042 0.000 0.985 148 V HN 0.807 nan 8.190 nan 0.000 0.443 149 R N 3.727 124.224 120.500 -0.004 0.000 2.513 149 R HA 0.369 4.713 4.340 0.007 0.000 0.301 149 R C -0.346 175.959 176.300 0.008 0.000 0.968 149 R CA -0.422 55.717 56.100 0.065 0.000 0.872 149 R CB 0.921 31.315 30.300 0.157 0.000 1.177 149 R HN 0.770 nan 8.270 nan 0.000 0.444 150 D N 3.113 123.522 120.400 0.015 0.000 2.723 150 D HA -0.170 4.474 4.640 0.007 0.000 0.236 150 D C 0.591 176.886 176.300 -0.009 0.000 1.138 150 D CA 2.096 56.099 54.000 0.004 0.000 0.676 150 D CB -1.000 39.802 40.800 0.004 0.000 1.069 150 D HN 1.060 nan 8.370 nan 0.000 0.430 151 G N -1.924 106.869 108.800 -0.013 0.000 2.155 151 G HA2 -0.210 3.754 3.960 0.007 0.000 0.257 151 G HA3 -0.210 3.754 3.960 0.007 0.000 0.257 151 G C 0.260 175.136 174.900 -0.039 0.000 0.983 151 G CA 0.381 45.470 45.100 -0.019 0.000 0.676 151 G HN 1.012 nan 8.290 nan 0.000 0.528 152 V N 0.589 120.462 119.914 -0.069 0.000 2.588 152 V HA 0.650 4.774 4.120 0.007 0.000 0.304 152 V C 0.184 176.162 176.094 -0.193 0.000 1.042 152 V CA -1.052 61.187 62.300 -0.102 0.000 0.877 152 V CB 1.845 33.625 31.823 -0.072 0.000 0.996 152 V HN 0.402 nan 8.190 nan 0.000 0.425 153 L N 5.814 126.875 121.223 -0.270 0.000 2.360 153 L HA 0.452 4.796 4.340 0.007 0.000 0.276 153 L C -0.036 176.710 176.870 -0.207 0.000 1.121 153 L CA 0.759 55.391 54.840 -0.347 0.000 0.845 153 L CB 0.077 41.737 42.059 -0.666 0.000 1.143 153 L HN 0.638 nan 8.230 nan 0.000 0.452 154 K N 3.355 123.528 120.400 -0.378 0.000 2.385 154 K HA 0.819 5.143 4.320 0.007 0.000 0.248 154 K C -0.690 175.752 176.600 -0.263 0.000 0.955 154 K CA -0.895 55.156 56.287 -0.394 0.000 0.816 154 K CB 2.073 34.147 32.500 -0.711 0.000 1.250 154 K HN 0.746 nan 8.250 nan 0.000 0.434 155 G N 1.418 110.196 108.800 -0.037 0.000 2.666 155 G HA2 0.427 4.392 3.960 0.007 0.000 0.303 155 G HA3 0.427 4.392 3.960 0.007 0.000 0.303 155 G C -1.435 173.523 174.900 0.097 0.000 1.412 155 G CA -0.407 44.754 45.100 0.102 0.000 0.979 155 G HN 0.418 nan 8.290 nan 0.000 0.507 156 D N 0.171 120.677 120.400 0.176 0.000 2.342 156 D HA 0.639 5.283 4.640 0.007 0.000 0.243 156 D C -0.734 175.620 176.300 0.090 0.000 1.019 156 D CA -0.384 53.699 54.000 0.137 0.000 0.864 156 D CB 2.737 43.631 40.800 0.158 0.000 1.315 156 D HN 0.394 nan 8.370 nan 0.000 0.468 157 V N 1.413 121.359 119.914 0.053 0.000 2.924 157 V HA 0.349 4.473 4.120 0.007 0.000 0.300 157 V C -1.599 174.461 176.094 -0.056 0.000 1.227 157 V CA -0.760 61.529 62.300 -0.018 0.000 0.954 157 V CB 2.077 33.855 31.823 -0.074 0.000 1.055 157 V HN 0.484 nan 8.190 nan 0.000 0.429 158 N N 7.135 125.805 118.700 -0.050 0.000 2.415 158 N HA 0.514 5.258 4.740 0.007 0.000 0.246 158 N C -0.293 175.164 175.510 -0.088 0.000 1.078 158 N CA -0.320 52.701 53.050 -0.048 0.000 0.942 158 N CB 0.759 39.233 38.487 -0.022 0.000 1.140 158 N HN 0.587 nan 8.380 nan 0.000 0.501 159 M N 1.593 121.114 119.600 -0.133 0.000 2.444 159 M HA 0.652 5.136 4.480 0.007 0.000 0.319 159 M C -0.228 176.188 176.300 0.193 0.000 1.183 159 M CA -0.793 54.453 55.300 -0.090 0.000 1.032 159 M CB 1.510 33.778 32.600 -0.555 0.000 1.569 159 M HN 0.428 nan 8.290 nan 0.000 0.468 160 A N 2.370 125.399 122.820 0.348 0.000 2.459 160 A HA 0.733 5.057 4.320 0.007 0.000 0.296 160 A C -1.315 176.483 177.584 0.356 0.000 1.039 160 A CA -0.677 51.554 52.037 0.324 0.000 0.698 160 A CB 1.237 20.333 19.000 0.161 0.000 1.261 160 A HN 0.806 nan 8.150 nan 0.000 0.405 161 L N 1.895 123.197 121.223 0.132 0.000 2.276 161 L HA 0.412 4.756 4.340 0.007 0.000 0.286 161 L C 1.048 177.951 176.870 0.056 0.000 1.061 161 L CA -0.364 54.415 54.840 -0.102 0.000 0.807 161 L CB 1.737 43.599 42.059 -0.327 0.000 1.177 161 L HN 0.766 nan 8.230 nan 0.000 0.429 162 S N 3.599 119.278 115.700 -0.035 0.000 2.560 162 S HA 0.378 4.852 4.470 0.007 0.000 0.284 162 S C -0.225 174.255 174.600 -0.199 0.000 1.327 162 S CA -0.388 57.646 58.200 -0.277 0.000 1.055 162 S CB 0.218 63.316 63.200 -0.171 0.000 0.868 162 S HN 0.365 nan 8.310 nan 0.000 0.506 163 L N 3.103 124.192 121.223 -0.223 0.000 2.334 163 L HA 0.495 4.839 4.340 0.007 0.000 0.272 163 L C 0.546 177.348 176.870 -0.114 0.000 1.020 163 L CA -0.795 53.962 54.840 -0.139 0.000 0.812 163 L CB 1.241 43.236 42.059 -0.107 0.000 1.264 163 L HN 0.668 nan 8.230 nan 0.000 0.439 164 E N 0.838 120.983 120.200 -0.091 0.000 2.480 164 E HA 0.142 4.496 4.350 0.007 0.000 0.258 164 E C 0.916 177.481 176.600 -0.057 0.000 0.984 164 E CA 1.060 57.421 56.400 -0.065 0.000 0.930 164 E CB 0.348 30.013 29.700 -0.059 0.000 0.936 164 E HN 0.797 nan 8.360 nan 0.000 0.466 165 G N 2.654 111.427 108.800 -0.045 0.000 2.176 165 G HA2 -0.199 3.765 3.960 0.007 0.000 0.253 165 G HA3 -0.199 3.765 3.960 0.007 0.000 0.253 165 G C 0.477 175.355 174.900 -0.037 0.000 0.979 165 G CA -0.131 44.949 45.100 -0.035 0.000 0.641 165 G HN 1.385 nan 8.290 nan 0.000 0.530 166 G N -1.945 106.820 108.800 -0.058 0.000 2.459 166 G HA2 0.590 4.554 3.960 0.007 0.000 0.685 166 G HA3 0.590 4.554 3.960 0.007 0.000 0.685 166 G C 0.881 175.732 174.900 -0.082 0.000 1.303 166 G CA 0.998 46.061 45.100 -0.063 0.000 0.907 166 G HN 2.606 nan 8.290 nan 0.000 0.632 167 G N 0.163 108.908 108.800 -0.092 0.000 2.728 167 G HA2 0.378 4.342 3.960 0.007 0.000 0.294 167 G HA3 0.378 4.342 3.960 0.007 0.000 0.294 167 G C -0.578 174.168 174.900 -0.256 0.000 1.342 167 G CA 0.325 45.400 45.100 -0.042 0.000 0.866 167 G HN 1.866 nan 8.290 nan 0.000 0.534 168 H N -1.660 117.455 119.070 0.075 0.000 2.980 168 H HA 0.560 5.120 4.556 0.007 0.000 0.367 168 H C -1.589 173.852 175.328 0.188 0.000 1.206 168 H CA -0.351 55.760 56.048 0.105 0.000 1.126 168 H CB 2.300 32.114 29.762 0.086 0.000 1.838 168 H HN 0.717 nan 8.280 nan 0.000 0.552 169 Y N 1.841 122.244 120.300 0.172 0.000 2.327 169 Y HA 0.363 4.917 4.550 0.007 0.000 0.325 169 Y C -0.737 175.303 175.900 0.233 0.000 0.999 169 Y CA -0.657 57.541 58.100 0.164 0.000 1.195 169 Y CB 0.759 39.281 38.460 0.104 0.000 1.132 169 Y HN 0.472 nan 8.280 nan 0.000 0.455 170 R N 3.940 124.417 120.500 -0.038 0.000 2.536 170 R HA 0.744 5.088 4.340 0.007 0.000 0.279 170 R C -1.366 174.869 176.300 -0.109 0.000 1.001 170 R CA -0.763 55.332 56.100 -0.009 0.000 1.027 170 R CB 1.677 31.991 30.300 0.024 0.000 1.096 170 R HN 0.731 nan 8.270 nan 0.000 0.502 171 C N 1.384 120.670 119.300 -0.023 0.000 2.701 171 C HA 0.269 4.734 4.460 0.007 0.000 0.336 171 C C -1.351 173.659 174.990 0.033 0.000 1.123 171 C CA -0.707 58.234 59.018 -0.128 0.000 1.326 171 C CB 1.398 29.008 27.740 -0.218 0.000 1.833 171 C HN 0.847 nan 8.230 nan 0.000 0.473 172 D N 3.680 124.077 120.400 -0.004 0.000 2.317 172 D HA 0.512 5.156 4.640 0.007 0.000 0.234 172 D C -0.953 175.427 176.300 0.132 0.000 1.112 172 D CA 0.018 54.052 54.000 0.058 0.000 0.840 172 D CB 0.365 41.163 40.800 -0.002 0.000 1.078 172 D HN 0.309 nan 8.370 nan 0.000 0.486 173 F N 2.971 122.832 119.950 -0.148 0.000 2.408 173 F HA 0.441 4.972 4.527 0.007 0.000 0.344 173 F C 0.509 176.237 175.800 -0.121 0.000 1.112 173 F CA -0.637 57.264 58.000 -0.166 0.000 1.096 173 F CB 1.443 40.319 39.000 -0.208 0.000 1.129 173 F HN 0.120 nan 8.300 nan 0.000 0.486 174 K N 2.516 122.906 120.400 -0.017 0.000 2.613 174 K HA 0.473 4.797 4.320 0.007 0.000 0.248 174 K C -1.065 175.466 176.600 -0.115 0.000 0.959 174 K CA -0.600 55.667 56.287 -0.033 0.000 0.855 174 K CB 2.053 34.535 32.500 -0.031 0.000 1.143 174 K HN 0.502 nan 8.250 nan 0.000 0.437 175 T N 1.352 115.809 114.554 -0.161 0.000 2.829 175 T HA 0.357 4.711 4.350 0.007 0.000 0.280 175 T C -0.312 174.168 174.700 -0.366 0.000 0.999 175 T CA -0.508 61.395 62.100 -0.329 0.000 0.983 175 T CB 1.647 70.163 68.868 -0.586 0.000 0.968 175 T HN 0.292 nan 8.240 nan 0.000 0.446 176 T N 3.089 117.452 114.554 -0.319 0.000 2.779 176 T HA 0.520 4.874 4.350 0.007 0.000 0.280 176 T C -1.084 173.485 174.700 -0.219 0.000 0.987 176 T CA -0.434 61.532 62.100 -0.223 0.000 0.966 176 T CB 0.314 69.125 68.868 -0.095 0.000 0.933 176 T HN 0.390 nan 8.240 nan 0.000 0.442 177 Y N 1.811 122.160 120.300 0.082 0.000 2.387 177 Y HA 0.562 5.116 4.550 0.007 0.000 0.336 177 Y C 0.640 176.649 175.900 0.181 0.000 1.067 177 Y CA -0.953 57.287 58.100 0.233 0.000 1.114 177 Y CB 1.489 40.074 38.460 0.209 0.000 1.208 177 Y HN 0.367 nan 8.280 nan 0.000 0.458 178 K N 2.249 122.940 120.400 0.484 0.000 2.690 178 K HA 0.616 4.940 4.320 0.007 0.000 0.243 178 K C -0.918 175.890 176.600 0.347 0.000 0.982 178 K CA -0.567 55.919 56.287 0.331 0.000 0.955 178 K CB 1.540 34.148 32.500 0.181 0.000 1.185 178 K HN 0.781 nan 8.250 nan 0.000 0.467 179 A N 2.408 125.413 122.820 0.308 0.000 2.483 179 A HA 0.076 4.400 4.320 0.007 0.000 0.238 179 A C 0.923 178.517 177.584 0.018 0.000 1.070 179 A CA 0.084 52.141 52.037 0.033 0.000 0.770 179 A CB 0.345 19.149 19.000 -0.327 0.000 1.008 179 A HN 0.655 nan 8.150 nan 0.000 0.497 180 K N 0.708 121.089 120.400 -0.032 0.000 2.288 180 K HA -0.054 4.270 4.320 0.007 0.000 0.201 180 K C 0.559 177.132 176.600 -0.045 0.000 1.048 180 K CA 1.347 57.615 56.287 -0.032 0.000 0.956 180 K CB -0.233 32.239 32.500 -0.047 0.000 0.746 180 K HN 0.839 nan 8.250 nan 0.000 0.461 181 K N -0.822 119.531 120.400 -0.078 0.000 2.395 181 K HA 0.352 4.676 4.320 0.007 0.000 0.245 181 K C -0.417 176.133 176.600 -0.084 0.000 1.017 181 K CA -0.861 55.384 56.287 -0.070 0.000 0.852 181 K CB 1.657 34.112 32.500 -0.075 0.000 1.311 181 K HN -0.345 nan 8.250 nan 0.000 0.452 182 V N 2.041 121.920 119.914 -0.059 0.000 2.458 182 V HA 0.082 4.206 4.120 0.007 0.000 0.287 182 V C -0.422 175.617 176.094 -0.092 0.000 1.009 182 V CA -0.052 62.217 62.300 -0.051 0.000 1.091 182 V CB 0.428 32.233 31.823 -0.029 0.000 0.960 182 V HN 0.469 nan 8.190 nan 0.000 0.476 183 V N 5.077 124.921 119.914 -0.117 0.000 2.656 183 V HA 0.318 4.442 4.120 0.007 0.000 0.307 183 V C 0.121 176.172 176.094 -0.072 0.000 1.051 183 V CA -0.851 61.334 62.300 -0.192 0.000 0.893 183 V CB 1.925 33.440 31.823 -0.512 0.000 0.999 183 V HN 0.928 nan 8.190 nan 0.000 0.426 184 Q N 3.336 123.096 119.800 -0.068 0.000 2.320 184 Q HA 0.090 4.434 4.340 0.007 0.000 0.311 184 Q C -0.850 175.175 176.000 0.042 0.000 1.083 184 Q CA 0.191 55.982 55.803 -0.020 0.000 1.001 184 Q CB 0.286 28.998 28.738 -0.042 0.000 1.074 184 Q HN 0.595 nan 8.270 nan 0.000 0.379 185 L N 7.941 129.195 121.223 0.051 0.000 2.380 185 L HA 0.351 4.695 4.340 0.007 0.000 0.273 185 L C -1.725 175.139 176.870 -0.009 0.000 1.138 185 L CA -1.749 53.111 54.840 0.033 0.000 0.832 185 L CB 0.458 42.509 42.059 -0.012 0.000 1.124 185 L HN 0.684 nan 8.230 nan 0.000 0.454 186 P HA 0.203 nan 4.420 nan 0.000 0.278 186 P C -1.193 176.121 177.300 0.023 0.000 1.266 186 P CA -0.659 62.427 63.100 -0.024 0.000 0.807 186 P CB 0.899 32.585 31.700 -0.023 0.000 1.094 187 D N -0.670 119.745 120.400 0.026 0.000 2.383 187 D HA 0.115 4.759 4.640 0.007 0.000 0.248 187 D C 0.064 176.440 176.300 0.126 0.000 1.170 187 D CA 0.095 54.133 54.000 0.062 0.000 0.977 187 D CB -0.105 40.690 40.800 -0.008 0.000 1.120 187 D HN 0.398 nan 8.370 nan 0.000 0.481 188 Y N 0.038 120.370 120.300 0.055 0.000 2.683 188 Y HA 0.272 4.826 4.550 0.005 0.000 0.340 188 Y C 0.567 176.419 175.900 -0.080 0.000 1.245 188 Y CA -0.010 58.061 58.100 -0.049 0.000 1.485 188 Y CB 0.233 38.633 38.460 -0.099 0.000 1.328 188 Y HN 0.432 nan 8.280 nan 0.000 0.603 189 H N 0.953 119.717 119.070 -0.509 0.000 2.888 189 H HA 0.502 5.062 4.556 0.006 0.000 0.267 189 H C -2.237 172.511 175.328 -0.967 0.000 1.482 189 H CA -1.652 53.979 56.048 -0.695 0.000 1.165 189 H CB 0.551 30.129 29.762 -0.306 0.000 1.866 189 H HN 0.654 nan 8.280 nan 0.000 0.599 190 F N -0.269 119.542 119.950 -0.232 0.000 2.576 190 F HA 0.562 5.092 4.527 0.005 0.000 0.313 190 F C -0.420 175.195 175.800 -0.310 0.000 1.078 190 F CA -1.014 56.768 58.000 -0.363 0.000 0.921 190 F CB 2.599 41.230 39.000 -0.615 0.000 1.232 190 F HN 0.294 nan 8.300 nan 0.000 0.459 191 V N 2.095 122.018 119.914 0.015 0.000 2.409 191 V HA 0.305 4.429 4.120 0.007 0.000 0.290 191 V C -0.931 175.249 176.094 0.144 0.000 1.017 191 V CA -0.862 61.474 62.300 0.061 0.000 0.841 191 V CB 1.428 33.282 31.823 0.052 0.000 1.003 191 V HN 0.592 nan 8.190 nan 0.000 0.426 192 D N 3.757 124.253 120.400 0.160 0.000 2.345 192 D HA 0.462 5.106 4.640 0.007 0.000 0.247 192 D C -0.229 176.085 176.300 0.024 0.000 1.108 192 D CA 0.309 54.336 54.000 0.044 0.000 0.894 192 D CB 0.916 41.777 40.800 0.102 0.000 1.203 192 D HN 0.874 nan 8.370 nan 0.000 0.430 193 H N -1.928 117.138 119.070 -0.007 0.000 2.961 193 H HA 0.613 5.173 4.556 0.007 0.000 0.371 193 H C -1.408 173.870 175.328 -0.084 0.000 1.190 193 H CA -1.088 54.922 56.048 -0.063 0.000 1.138 193 H CB 1.212 30.928 29.762 -0.077 0.000 1.816 193 H HN 0.450 nan 8.280 nan 0.000 0.551 194 H N 1.578 120.527 119.070 -0.202 0.000 2.840 194 H HA 0.519 5.079 4.556 0.007 0.000 0.340 194 H C -1.603 173.690 175.328 -0.057 0.000 1.004 194 H CA -0.958 54.974 56.048 -0.193 0.000 1.288 194 H CB 1.127 30.614 29.762 -0.457 0.000 1.607 194 H HN 0.762 nan 8.280 nan 0.000 0.522 195 I N 4.385 125.031 120.570 0.126 0.000 2.465 195 I HA 0.398 4.573 4.170 0.007 0.000 0.291 195 I C -1.279 175.006 176.117 0.280 0.000 1.014 195 I CA -0.343 61.100 61.300 0.238 0.000 1.093 195 I CB 1.406 39.524 38.000 0.196 0.000 1.267 195 I HN 0.702 nan 8.210 nan 0.000 0.431 196 E N 7.192 127.591 120.200 0.332 0.000 2.275 196 E HA 0.416 4.770 4.350 0.007 0.000 0.270 196 E C -1.152 175.615 176.600 0.279 0.000 0.882 196 E CA -0.730 55.847 56.400 0.294 0.000 0.758 196 E CB 2.580 32.456 29.700 0.293 0.000 1.195 196 E HN 0.541 nan 8.360 nan 0.000 0.419 197 I N 4.457 125.181 120.570 0.258 0.000 2.406 197 I HA 0.008 4.182 4.170 0.007 0.000 0.293 197 I C 1.389 177.603 176.117 0.160 0.000 1.101 197 I CA 0.010 61.449 61.300 0.230 0.000 1.334 197 I CB 0.315 38.465 38.000 0.249 0.000 1.421 197 I HN 0.310 nan 8.210 nan 0.000 0.513 198 K N 3.807 124.271 120.400 0.107 0.000 2.186 198 K HA 0.065 4.389 4.320 0.007 0.000 0.202 198 K C 0.633 177.222 176.600 -0.017 0.000 1.052 198 K CA 0.560 56.843 56.287 -0.007 0.000 0.965 198 K CB 0.153 32.544 32.500 -0.182 0.000 0.746 198 K HN 0.732 nan 8.250 nan 0.000 0.457 199 S N 0.054 115.754 115.700 -0.001 0.000 2.570 199 S HA 0.555 5.029 4.470 0.007 0.000 0.270 199 S C -1.081 173.466 174.600 -0.089 0.000 1.149 199 S CA -0.987 57.154 58.200 -0.099 0.000 0.837 199 S CB 1.674 64.809 63.200 -0.109 0.000 1.124 199 S HN 0.457 nan 8.310 nan 0.000 0.465 200 H N -1.466 117.456 119.070 -0.246 0.000 3.037 200 H HA 0.703 5.263 4.556 0.007 0.000 0.336 200 H C -1.556 173.556 175.328 -0.361 0.000 1.323 200 H CA -0.820 54.993 56.048 -0.393 0.000 1.159 200 H CB 0.251 29.559 29.762 -0.757 0.000 1.882 200 H HN 0.635 nan 8.280 nan 0.000 0.535 201 D N 0.258 120.518 120.400 -0.233 0.000 2.451 201 D HA 0.093 4.737 4.640 0.007 0.000 0.259 201 D C 1.304 177.532 176.300 -0.118 0.000 1.201 201 D CA -0.946 52.941 54.000 -0.190 0.000 1.028 201 D CB 0.969 41.698 40.800 -0.118 0.000 1.095 201 D HN 0.621 nan 8.370 nan 0.000 0.539 202 K N -0.022 120.330 120.400 -0.080 0.000 2.074 202 K HA -0.217 4.107 4.320 0.007 0.000 0.209 202 K C 0.377 177.000 176.600 0.039 0.000 1.048 202 K CA 1.989 58.266 56.287 -0.016 0.000 0.926 202 K CB -0.420 32.071 32.500 -0.015 0.000 0.713 202 K HN 0.674 nan 8.250 nan 0.000 0.444 203 D N -2.213 118.206 120.400 0.033 0.000 2.368 203 D HA -0.042 4.602 4.640 0.007 0.000 0.218 203 D C -0.286 176.124 176.300 0.184 0.000 1.112 203 D CA -0.482 53.579 54.000 0.102 0.000 0.834 203 D CB -0.440 40.381 40.800 0.035 0.000 0.953 203 D HN 0.250 nan 8.370 nan 0.000 0.505 204 Y N -0.037 120.213 120.300 -0.085 0.000 4.668 204 Y HA -0.330 4.224 4.550 0.007 0.000 0.234 204 Y C 1.891 177.711 175.900 -0.134 0.000 1.056 204 Y CA 0.606 58.588 58.100 -0.197 0.000 2.025 204 Y CB -2.623 35.649 38.460 -0.314 0.000 1.613 204 Y HN 0.251 nan 8.280 nan 0.000 0.653 205 S N -1.290 114.429 115.700 0.031 0.000 2.447 205 S HA -0.025 4.449 4.470 0.007 0.000 0.233 205 S C 0.551 175.156 174.600 0.008 0.000 1.006 205 S CA 0.976 59.199 58.200 0.039 0.000 0.957 205 S CB 0.163 63.379 63.200 0.026 0.000 0.773 205 S HN 0.483 nan 8.310 nan 0.000 0.507 206 N N 0.659 119.329 118.700 -0.050 0.000 2.346 206 N HA 0.565 5.309 4.740 0.007 0.000 0.289 206 N C -1.877 173.555 175.510 -0.130 0.000 1.027 206 N CA -0.310 52.698 53.050 -0.070 0.000 0.864 206 N CB 2.420 40.870 38.487 -0.063 0.000 1.370 206 N HN 0.013 nan 8.380 nan 0.000 0.481 207 V N 2.241 122.079 119.914 -0.128 0.000 2.686 207 V HA 0.325 4.449 4.120 0.007 0.000 0.306 207 V C -0.270 175.797 176.094 -0.045 0.000 1.065 207 V CA -0.977 61.235 62.300 -0.145 0.000 0.894 207 V CB 2.346 33.959 31.823 -0.349 0.000 1.004 207 V HN 0.631 nan 8.190 nan 0.000 0.424 208 N N 4.128 122.834 118.700 0.009 0.000 2.425 208 N HA 0.512 5.256 4.740 0.007 0.000 0.268 208 N C -1.587 174.030 175.510 0.178 0.000 0.991 208 N CA -0.444 52.654 53.050 0.079 0.000 0.931 208 N CB 1.777 40.319 38.487 0.092 0.000 1.130 208 N HN 0.549 nan 8.380 nan 0.000 0.493 209 L N 4.100 125.440 121.223 0.196 0.000 2.362 209 L HA 0.479 4.823 4.340 0.007 0.000 0.275 209 L C -1.374 175.657 176.870 0.270 0.000 0.998 209 L CA -0.463 54.536 54.840 0.265 0.000 0.820 209 L CB 1.251 43.457 42.059 0.245 0.000 1.270 209 L HN 0.588 nan 8.230 nan 0.000 0.415 210 H N 2.911 122.067 119.070 0.143 0.000 2.569 210 H HA 0.715 5.275 4.556 0.007 0.000 0.357 210 H C -1.032 174.398 175.328 0.171 0.000 1.153 210 H CA -0.575 55.553 56.048 0.133 0.000 1.193 210 H CB 1.810 31.653 29.762 0.135 0.000 1.602 210 H HN 0.593 nan 8.280 nan 0.000 0.523 211 E N 1.384 121.721 120.200 0.229 0.000 2.331 211 E HA 0.248 4.602 4.350 0.007 0.000 0.275 211 E C -1.473 175.266 176.600 0.231 0.000 0.895 211 E CA -0.921 55.601 56.400 0.204 0.000 0.753 211 E CB 1.905 31.692 29.700 0.144 0.000 1.216 211 E HN 0.875 nan 8.360 nan 0.000 0.434 212 H N 0.022 119.202 119.070 0.183 0.000 2.717 212 H HA 0.863 5.423 4.556 0.006 0.000 0.366 212 H C -1.584 173.846 175.328 0.170 0.000 1.132 212 H CA -0.800 55.336 56.048 0.147 0.000 1.180 212 H CB 1.916 31.739 29.762 0.103 0.000 1.678 212 H HN 0.470 nan 8.280 nan 0.000 0.537 213 A N 2.354 125.314 122.820 0.234 0.000 2.488 213 A HA 0.661 4.985 4.320 0.007 0.000 0.298 213 A C -1.468 176.215 177.584 0.165 0.000 1.044 213 A CA -0.923 51.218 52.037 0.173 0.000 0.693 213 A CB 1.589 20.675 19.000 0.142 0.000 1.272 213 A HN 0.750 nan 8.150 nan 0.000 0.402 214 E N 0.587 120.867 120.200 0.133 0.000 2.263 214 E HA 0.615 4.969 4.350 0.007 0.000 0.268 214 E C -0.373 176.252 176.600 0.041 0.000 0.884 214 E CA -0.344 56.111 56.400 0.092 0.000 0.766 214 E CB 2.036 31.814 29.700 0.130 0.000 1.196 214 E HN 0.996 nan 8.360 nan 0.000 0.416 215 A N 2.826 125.551 122.820 -0.159 0.000 2.354 215 A HA 0.679 5.003 4.320 0.007 0.000 0.269 215 A C -0.633 176.945 177.584 -0.010 0.000 1.109 215 A CA -0.197 51.678 52.037 -0.270 0.000 0.800 215 A CB -0.067 18.299 19.000 -1.057 0.000 1.045 215 A HN 0.829 nan 8.150 nan 0.000 0.489 216 H N -1.068 118.025 119.070 0.039 0.000 3.016 216 H HA 0.735 5.295 4.556 0.006 0.000 0.362 216 H C -0.379 175.075 175.328 0.210 0.000 1.233 216 H CA -0.452 55.648 56.048 0.087 0.000 1.124 216 H CB 0.640 30.444 29.762 0.069 0.000 1.850 216 H HN 0.420 nan 8.280 nan 0.000 0.549 217 S N 1.112 116.961 115.700 0.248 0.000 2.661 217 S HA 0.343 4.817 4.470 0.007 0.000 0.265 217 S C -0.580 174.256 174.600 0.394 0.000 1.225 217 S CA -0.241 58.096 58.200 0.229 0.000 0.986 217 S CB 0.218 63.475 63.200 0.096 0.000 1.008 217 S HN 0.799 nan 8.310 nan 0.000 0.565 218 E N 0.000 120.422 120.200 0.370 0.000 2.725 218 E HA 0.000 4.354 4.350 0.007 0.000 0.291 218 E CA 0.000 56.547 56.400 0.245 0.000 0.976 218 E CB 0.000 29.778 29.700 0.130 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440