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_D DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.653 174.600 0.088 0.000 1.055 2 S CA 0.000 58.260 58.200 0.100 0.000 1.107 2 S CB 0.000 63.235 63.200 0.059 0.000 0.593 3 V N 0.087 120.051 119.914 0.084 0.000 3.041 3 V HA 0.312 4.432 4.120 0.001 0.000 0.260 3 V C 0.425 176.530 176.094 0.019 0.000 1.105 3 V CA 0.565 62.897 62.300 0.052 0.000 1.125 3 V CB -0.457 31.409 31.823 0.072 0.000 0.730 3 V HN 0.376 nan 8.190 nan 0.000 0.479 4 I N 2.160 122.775 120.570 0.074 0.000 2.325 4 I HA 0.446 4.617 4.170 0.001 0.000 0.291 4 I C 0.304 176.523 176.117 0.171 0.000 1.019 4 I CA -0.023 61.297 61.300 0.034 0.000 1.302 4 I CB 0.689 38.687 38.000 -0.004 0.000 1.401 4 I HN 0.314 nan 8.210 nan 0.000 0.485 5 K N 7.208 127.667 120.400 0.098 0.000 2.185 5 K HA 0.386 4.707 4.320 0.001 0.000 0.240 5 K C -1.698 175.067 176.600 0.276 0.000 0.983 5 K CA -1.527 54.880 56.287 0.199 0.000 0.873 5 K CB 1.488 34.042 32.500 0.091 0.000 1.118 5 K HN 0.130 nan 8.250 nan 0.000 0.441 6 P HA -0.132 nan 4.420 nan 0.000 0.218 6 P C -0.651 176.784 177.300 0.225 0.000 1.148 6 P CA 1.420 64.737 63.100 0.361 0.000 0.822 6 P CB 0.310 32.161 31.700 0.252 0.000 0.784 7 D N -0.537 119.961 120.400 0.163 0.000 2.549 7 D HA 0.280 4.920 4.640 0.001 0.000 0.251 7 D C 0.070 176.443 176.300 0.121 0.000 1.153 7 D CA -0.115 53.970 54.000 0.141 0.000 0.861 7 D CB 1.450 42.313 40.800 0.105 0.000 1.207 7 D HN -0.063 nan 8.370 nan 0.000 0.543 8 M N 0.949 120.657 119.600 0.180 0.000 2.777 8 M HA 0.467 4.948 4.480 0.001 0.000 0.307 8 M C -0.061 176.344 176.300 0.175 0.000 1.228 8 M CA -0.754 54.637 55.300 0.152 0.000 0.871 8 M CB 2.317 35.062 32.600 0.242 0.000 1.721 8 M HN -0.047 nan 8.290 nan 0.000 0.487 9 K N 0.512 120.979 120.400 0.113 0.000 2.306 9 K HA 0.856 5.177 4.320 0.001 0.000 0.236 9 K C -1.208 175.479 176.600 0.145 0.000 1.013 9 K CA -0.613 55.730 56.287 0.093 0.000 0.857 9 K CB 2.421 34.933 32.500 0.020 0.000 1.214 9 K HN 0.524 nan 8.250 nan 0.000 0.449 10 I N 1.250 121.853 120.570 0.055 0.000 2.569 10 I HA 0.364 4.534 4.170 0.001 0.000 0.290 10 I C -1.026 175.013 176.117 -0.129 0.000 1.088 10 I CA -0.802 60.468 61.300 -0.050 0.000 1.047 10 I CB 2.150 40.094 38.000 -0.095 0.000 1.237 10 I HN 0.319 nan 8.210 nan 0.000 0.421 11 K N 6.228 126.513 120.400 -0.193 0.000 2.422 11 K HA 0.828 5.148 4.320 0.001 0.000 0.251 11 K C -1.591 174.896 176.600 -0.189 0.000 0.933 11 K CA -0.760 55.445 56.287 -0.136 0.000 0.798 11 K CB 2.960 35.425 32.500 -0.060 0.000 1.238 11 K HN 0.460 nan 8.250 nan 0.000 0.428 12 L N -1.047 120.127 121.223 -0.081 0.000 2.465 12 L HA 0.675 5.015 4.340 0.001 0.000 0.257 12 L C -1.277 175.654 176.870 0.102 0.000 0.988 12 L CA -0.799 54.064 54.840 0.039 0.000 0.827 12 L CB 2.110 44.254 42.059 0.141 0.000 1.397 12 L HN 0.612 nan 8.230 nan 0.000 0.410 13 R N 2.784 123.372 120.500 0.146 0.000 2.574 13 R HA 0.761 5.101 4.340 0.001 0.000 0.288 13 R C -1.631 174.766 176.300 0.162 0.000 1.004 13 R CA -0.708 55.474 56.100 0.136 0.000 0.895 13 R CB 1.811 32.158 30.300 0.078 0.000 1.191 13 R HN 1.013 nan 8.270 nan 0.000 0.444 14 M N 3.934 123.654 119.600 0.199 0.000 2.227 14 M HA 0.399 4.880 4.480 0.001 0.000 0.335 14 M C -1.322 174.973 176.300 -0.008 0.000 1.053 14 M CA -0.259 55.123 55.300 0.137 0.000 0.973 14 M CB 1.632 34.388 32.600 0.261 0.000 1.623 14 M HN 0.628 nan 8.290 nan 0.000 0.434 15 E N 3.105 123.249 120.200 -0.094 0.000 2.212 15 E HA 0.801 5.152 4.350 0.001 0.000 0.268 15 E C -0.510 175.899 176.600 -0.319 0.000 0.902 15 E CA -0.845 55.425 56.400 -0.215 0.000 0.779 15 E CB 2.387 32.017 29.700 -0.117 0.000 1.172 15 E HN 0.937 nan 8.360 nan 0.000 0.409 16 G N 0.435 108.869 108.800 -0.609 0.000 2.548 16 G HA2 0.690 4.651 3.960 0.001 0.000 0.301 16 G HA3 0.690 4.651 3.960 0.001 0.000 0.301 16 G C -1.826 172.869 174.900 -0.342 0.000 1.349 16 G CA -0.261 44.544 45.100 -0.493 0.000 0.792 16 G HN 0.583 nan 8.290 nan 0.000 0.481 17 A N -1.144 121.764 122.820 0.146 0.000 2.574 17 A HA 0.803 5.123 4.320 0.001 0.000 0.297 17 A C -1.563 176.252 177.584 0.386 0.000 1.062 17 A CA -0.528 51.713 52.037 0.339 0.000 0.686 17 A CB 1.994 21.084 19.000 0.150 0.000 1.285 17 A HN 1.564 nan 8.150 nan 0.000 0.403 18 V N 2.371 122.465 119.914 0.299 0.000 2.531 18 V HA 0.391 4.511 4.120 0.001 0.000 0.301 18 V C -0.115 176.085 176.094 0.178 0.000 1.034 18 V CA -0.607 61.751 62.300 0.096 0.000 0.865 18 V CB 1.449 32.998 31.823 -0.457 0.000 0.995 18 V HN 1.003 nan 8.190 nan 0.000 0.424 19 N N 3.724 122.525 118.700 0.169 0.000 2.708 19 N HA -0.218 4.523 4.740 0.001 0.000 0.249 19 N C 1.161 176.691 175.510 0.032 0.000 1.097 19 N CA 1.825 54.961 53.050 0.142 0.000 0.710 19 N CB -1.127 37.489 38.487 0.215 0.000 1.032 19 N HN 1.580 nan 8.380 nan 0.000 0.551 20 G N -2.056 106.747 108.800 0.005 0.000 2.179 20 G HA2 -0.343 3.618 3.960 0.001 0.000 0.260 20 G HA3 -0.343 3.618 3.960 0.001 0.000 0.260 20 G C -0.224 174.579 174.900 -0.163 0.000 0.977 20 G CA 0.560 45.598 45.100 -0.104 0.000 0.641 20 G HN 0.736 nan 8.290 nan 0.000 0.533 21 H N 1.777 120.932 119.070 0.142 0.000 2.556 21 H HA 0.480 5.036 4.556 0.001 0.000 0.310 21 H C -2.048 173.439 175.328 0.264 0.000 1.057 21 H CA -1.356 54.795 56.048 0.172 0.000 1.264 21 H CB 1.723 31.585 29.762 0.168 0.000 1.404 21 H HN 0.205 nan 8.280 nan 0.000 0.462 22 P HA 0.158 nan 4.420 nan 0.000 0.276 22 P C -0.898 176.638 177.300 0.394 0.000 1.244 22 P CA -0.320 62.940 63.100 0.267 0.000 0.801 22 P CB 1.103 32.877 31.700 0.124 0.000 1.006 23 F N -1.676 118.367 119.950 0.154 0.000 2.741 23 F HA 0.844 5.372 4.527 0.001 0.000 0.313 23 F C -2.031 173.845 175.800 0.127 0.000 1.153 23 F CA -1.405 56.683 58.000 0.147 0.000 0.931 23 F CB 0.911 40.028 39.000 0.194 0.000 1.335 23 F HN 0.514 nan 8.300 nan 0.000 0.460 24 A N 1.635 124.554 122.820 0.165 0.000 2.520 24 A HA 0.852 5.172 4.320 0.001 0.000 0.298 24 A C -1.753 175.972 177.584 0.235 0.000 1.051 24 A CA -0.709 51.366 52.037 0.064 0.000 0.690 24 A CB 1.443 20.466 19.000 0.037 0.000 1.281 24 A HN 0.837 nan 8.150 nan 0.000 0.402 25 I N 1.079 121.791 120.570 0.237 0.000 2.619 25 I HA 0.405 4.575 4.170 0.001 0.000 0.292 25 I C -0.473 175.758 176.117 0.189 0.000 1.100 25 I CA -0.305 61.157 61.300 0.271 0.000 1.043 25 I CB 2.508 40.777 38.000 0.448 0.000 1.239 25 I HN 0.747 nan 8.210 nan 0.000 0.420 26 E N 2.849 123.114 120.200 0.108 0.000 2.227 26 E HA 0.733 5.084 4.350 0.001 0.000 0.268 26 E C -0.507 176.087 176.600 -0.011 0.000 0.907 26 E CA -0.768 55.669 56.400 0.061 0.000 0.786 26 E CB 2.721 32.448 29.700 0.046 0.000 1.191 26 E HN 0.765 nan 8.360 nan 0.000 0.411 27 G N 0.226 109.008 108.800 -0.030 0.000 2.620 27 G HA2 0.572 4.533 3.960 0.001 0.000 0.301 27 G HA3 0.572 4.533 3.960 0.001 0.000 0.301 27 G C -1.121 173.740 174.900 -0.063 0.000 1.347 27 G CA -0.656 44.392 45.100 -0.086 0.000 0.971 27 G HN 0.373 nan 8.290 nan 0.000 0.488 28 V N -0.650 119.227 119.914 -0.063 0.000 2.709 28 V HA 1.045 5.165 4.120 0.001 0.000 0.308 28 V C 0.142 176.206 176.094 -0.050 0.000 1.062 28 V CA 0.062 62.329 62.300 -0.054 0.000 0.901 28 V CB 1.377 33.179 31.823 -0.035 0.000 1.003 28 V HN 1.571 nan 8.190 nan 0.000 0.425 29 G N 3.614 112.385 108.800 -0.048 0.000 2.749 29 G HA2 0.775 4.736 3.960 0.001 0.000 0.300 29 G HA3 0.775 4.736 3.960 0.001 0.000 0.300 29 G C -1.715 173.171 174.900 -0.024 0.000 1.352 29 G CA -0.844 44.232 45.100 -0.040 0.000 0.789 29 G HN 1.061 nan 8.290 nan 0.000 0.509 30 L N -1.065 120.133 121.223 -0.041 0.000 2.465 30 L HA 0.923 5.264 4.340 0.001 0.000 0.257 30 L C 0.101 176.904 176.870 -0.112 0.000 0.988 30 L CA -0.725 54.107 54.840 -0.013 0.000 0.827 30 L CB 0.832 42.902 42.059 0.017 0.000 1.397 30 L HN 1.166 nan 8.230 nan 0.000 0.410 31 G N 0.620 109.396 108.800 -0.040 0.000 2.692 31 G HA2 0.622 4.583 3.960 0.001 0.000 0.291 31 G HA3 0.622 4.583 3.960 0.001 0.000 0.291 31 G C -1.539 173.516 174.900 0.259 0.000 1.423 31 G CA -0.645 44.365 45.100 -0.150 0.000 0.843 31 G HN 0.458 nan 8.290 nan 0.000 0.486 32 K N 1.769 122.332 120.400 0.271 0.000 2.473 32 K HA 0.281 4.602 4.320 0.001 0.000 0.246 32 K C -2.048 174.740 176.600 0.313 0.000 1.011 32 K CA -1.614 54.840 56.287 0.278 0.000 0.984 32 K CB 2.932 35.555 32.500 0.205 0.000 1.250 32 K HN 0.095 nan 8.250 nan 0.000 0.454 33 P HA -0.107 nan 4.420 nan 0.000 0.218 33 P C 0.423 177.630 177.300 -0.154 0.000 1.149 33 P CA 1.077 64.114 63.100 -0.105 0.000 0.817 33 P CB 0.139 31.518 31.700 -0.535 0.000 0.785 34 F N -0.572 119.473 119.950 0.158 0.000 2.710 34 F HA 0.064 4.591 4.527 0.001 0.000 0.298 34 F C 1.993 177.876 175.800 0.139 0.000 1.137 34 F CA 0.672 58.752 58.000 0.134 0.000 1.444 34 F CB -0.353 38.709 39.000 0.104 0.000 1.111 34 F HN -0.052 nan 8.300 nan 0.000 0.580 35 E N -0.258 120.111 120.200 0.281 0.000 2.460 35 E HA 0.149 4.500 4.350 0.001 0.000 0.200 35 E C 1.390 178.113 176.600 0.205 0.000 1.011 35 E CA 0.397 56.928 56.400 0.219 0.000 0.912 35 E CB 0.327 30.142 29.700 0.192 0.000 0.953 35 E HN 0.304 nan 8.360 nan 0.000 0.494 36 G N 3.072 112.004 108.800 0.221 0.000 2.272 36 G HA2 -0.299 3.661 3.960 0.001 0.000 0.280 36 G HA3 -0.299 3.661 3.960 0.001 0.000 0.280 36 G C -0.144 174.888 174.900 0.220 0.000 1.067 36 G CA 0.994 46.227 45.100 0.222 0.000 0.902 36 G HN 0.270 nan 8.290 nan 0.000 0.500 37 K N -1.043 119.481 120.400 0.206 0.000 2.482 37 K HA 0.800 5.120 4.320 0.001 0.000 0.257 37 K C -0.378 176.193 176.600 -0.049 0.000 0.969 37 K CA -1.050 55.302 56.287 0.108 0.000 0.842 37 K CB 1.883 34.499 32.500 0.193 0.000 1.359 37 K HN 0.675 nan 8.250 nan 0.000 0.441 38 Q N -0.381 119.299 119.800 -0.200 0.000 2.522 38 Q HA 0.547 4.888 4.340 0.001 0.000 0.285 38 Q C -1.592 174.329 176.000 -0.130 0.000 0.982 38 Q CA -0.994 54.603 55.803 -0.344 0.000 0.805 38 Q CB 2.087 30.357 28.738 -0.779 0.000 1.457 38 Q HN 0.844 nan 8.270 nan 0.000 0.394 39 S N 0.902 116.566 115.700 -0.061 0.000 2.579 39 S HA 0.893 5.364 4.470 0.001 0.000 0.272 39 S C -0.647 173.948 174.600 -0.008 0.000 1.141 39 S CA -0.790 57.441 58.200 0.052 0.000 0.843 39 S CB 1.730 65.031 63.200 0.167 0.000 1.122 39 S HN 0.958 nan 8.310 nan 0.000 0.468 40 M N 0.142 119.750 119.600 0.014 0.000 2.603 40 M HA 0.653 5.133 4.480 0.001 0.000 0.275 40 M C -2.394 173.893 176.300 -0.022 0.000 1.226 40 M CA -0.655 54.636 55.300 -0.015 0.000 0.870 40 M CB 2.050 34.636 32.600 -0.023 0.000 1.716 40 M HN 0.415 nan 8.290 nan 0.000 0.482 41 D N 2.862 123.237 120.400 -0.042 0.000 2.256 41 D HA 0.675 5.316 4.640 0.001 0.000 0.240 41 D C -1.226 175.026 176.300 -0.080 0.000 1.062 41 D CA -0.146 53.823 54.000 -0.051 0.000 0.832 41 D CB 2.420 43.197 40.800 -0.039 0.000 1.135 41 D HN 0.552 nan 8.370 nan 0.000 0.484 42 L N 1.979 123.146 121.223 -0.094 0.000 2.346 42 L HA 0.480 4.821 4.340 0.001 0.000 0.274 42 L C 0.124 176.975 176.870 -0.032 0.000 1.007 42 L CA -0.691 54.076 54.840 -0.121 0.000 0.818 42 L CB 1.729 43.665 42.059 -0.205 0.000 1.284 42 L HN -0.005 nan 8.230 nan 0.000 0.424 43 K N 2.095 122.498 120.400 0.004 0.000 2.471 43 K HA 0.478 4.798 4.320 0.001 0.000 0.252 43 K C -1.232 175.430 176.600 0.102 0.000 0.938 43 K CA -0.783 55.531 56.287 0.045 0.000 0.796 43 K CB 2.761 35.274 32.500 0.023 0.000 1.161 43 K HN 0.194 nan 8.250 nan 0.000 0.425 44 V N 4.581 124.575 119.914 0.133 0.000 2.479 44 V HA 0.012 4.133 4.120 0.001 0.000 0.281 44 V C 0.922 177.090 176.094 0.123 0.000 1.031 44 V CA 0.206 62.607 62.300 0.168 0.000 1.038 44 V CB 0.726 32.646 31.823 0.162 0.000 0.981 44 V HN 0.703 nan 8.190 nan 0.000 0.478 45 K N 3.010 123.491 120.400 0.135 0.000 2.313 45 K HA 0.298 4.619 4.320 0.001 0.000 0.197 45 K C 0.369 177.029 176.600 0.101 0.000 1.061 45 K CA 0.492 56.838 56.287 0.098 0.000 0.980 45 K CB 0.710 33.260 32.500 0.083 0.000 0.888 45 K HN 0.728 nan 8.250 nan 0.000 0.502 46 E N -1.269 119.014 120.200 0.138 0.000 2.356 46 E HA 0.446 4.796 4.350 0.001 0.000 0.275 46 E C -0.320 176.400 176.600 0.200 0.000 0.904 46 E CA -0.218 56.264 56.400 0.137 0.000 0.757 46 E CB 2.158 31.927 29.700 0.114 0.000 1.232 46 E HN 0.161 nan 8.360 nan 0.000 0.442 47 G N 1.283 110.183 108.800 0.168 0.000 2.157 47 G HA2 -0.221 3.740 3.960 0.001 0.000 0.248 47 G HA3 -0.221 3.740 3.960 0.001 0.000 0.248 47 G C 0.424 175.390 174.900 0.110 0.000 0.979 47 G CA -0.174 45.042 45.100 0.193 0.000 0.650 47 G HN 0.738 nan 8.290 nan 0.000 0.529 48 G N 0.314 109.161 108.800 0.078 0.000 2.476 48 G HA2 0.674 4.634 3.960 0.001 0.000 0.286 48 G HA3 0.674 4.634 3.960 0.001 0.000 0.286 48 G C -1.193 173.710 174.900 0.007 0.000 1.177 48 G CA -0.399 44.716 45.100 0.025 0.000 0.870 48 G HN 0.336 nan 8.290 nan 0.000 0.528 49 P HA 0.206 nan 4.420 nan 0.000 0.276 49 P C 0.025 177.249 177.300 -0.127 0.000 1.230 49 P CA -0.387 62.684 63.100 -0.050 0.000 0.776 49 P CB 1.051 32.727 31.700 -0.040 0.000 0.888 50 L N 5.467 126.556 121.223 -0.223 0.000 2.559 50 L HA 0.025 4.365 4.340 0.001 0.000 0.274 50 L C -0.989 175.584 176.870 -0.496 0.000 1.205 50 L CA -1.043 53.487 54.840 -0.517 0.000 0.907 50 L CB -0.036 41.472 42.059 -0.918 0.000 1.153 50 L HN 0.335 nan 8.230 nan 0.000 0.490 51 P HA 0.047 nan 4.420 nan 0.000 0.257 51 P C -0.587 176.613 177.300 -0.166 0.000 1.325 51 P CA 0.307 63.284 63.100 -0.206 0.000 0.850 51 P CB -0.105 31.542 31.700 -0.088 0.000 1.324 52 F N -2.188 117.612 119.950 -0.250 0.000 2.650 52 F HA 0.816 5.344 4.527 0.001 0.000 0.320 52 F C -0.455 175.135 175.800 -0.350 0.000 1.091 52 F CA -2.495 55.318 58.000 -0.312 0.000 0.962 52 F CB 0.370 39.148 39.000 -0.370 0.000 1.363 52 F HN -0.228 nan 8.300 nan 0.000 0.482 53 A N 1.220 123.969 122.820 -0.119 0.000 2.522 53 A HA 0.092 4.413 4.320 0.001 0.000 0.256 53 A C 0.337 177.840 177.584 -0.134 0.000 1.086 53 A CA -0.122 51.784 52.037 -0.218 0.000 0.763 53 A CB -0.831 18.045 19.000 -0.207 0.000 1.024 53 A HN 0.982 nan 8.150 nan 0.000 0.502 54 Y N 1.740 121.759 120.300 -0.468 0.000 2.333 54 Y HA -0.213 4.338 4.550 0.001 0.000 0.290 54 Y C 1.606 177.487 175.900 -0.031 0.000 1.144 54 Y CA 2.283 60.200 58.100 -0.305 0.000 1.228 54 Y CB 0.194 38.352 38.460 -0.505 0.000 0.985 54 Y HN 0.797 nan 8.280 nan 0.000 0.542 55 D N 0.469 120.935 120.400 0.110 0.000 2.228 55 D HA -0.230 4.410 4.640 0.001 0.000 0.203 55 D C 2.138 178.691 176.300 0.422 0.000 0.988 55 D CA 1.779 55.906 54.000 0.212 0.000 0.864 55 D CB -0.517 40.219 40.800 -0.106 0.000 0.928 55 D HN 0.684 nan 8.370 nan 0.000 0.469 56 I N -2.053 118.675 120.570 0.262 0.000 2.700 56 I HA -0.161 4.010 4.170 0.001 0.000 0.261 56 I C 1.763 178.078 176.117 0.331 0.000 1.219 56 I CA 1.006 62.568 61.300 0.436 0.000 1.463 56 I CB -0.273 37.856 38.000 0.216 0.000 1.092 56 I HN -0.083 nan 8.210 nan 0.000 0.452 57 L N 1.112 122.347 121.223 0.021 0.000 2.354 57 L HA 0.022 4.363 4.340 0.001 0.000 0.212 57 L C 2.791 179.624 176.870 -0.061 0.000 1.091 57 L CA 1.057 55.712 54.840 -0.309 0.000 0.828 57 L CB -0.782 40.915 42.059 -0.604 0.000 0.973 57 L HN 0.366 nan 8.230 nan 0.000 0.461 58 T N -3.328 111.415 114.554 0.314 0.000 2.821 58 T HA -0.182 4.168 4.350 0.001 0.000 0.267 58 T C 1.874 176.762 174.700 0.314 0.000 1.046 58 T CA 1.658 64.040 62.100 0.470 0.000 1.139 58 T CB -0.833 68.368 68.868 0.556 0.000 0.871 58 T HN 0.413 nan 8.240 nan 0.000 0.454 59 T N -0.326 114.350 114.554 0.203 0.000 3.113 59 T HA 0.120 4.471 4.350 0.001 0.000 0.263 59 T C 1.823 176.574 174.700 0.086 0.000 1.143 59 T CA 0.429 62.566 62.100 0.061 0.000 1.090 59 T CB -0.620 68.220 68.868 -0.046 0.000 0.922 59 T HN 0.283 nan 8.240 nan 0.000 0.521 60 V N -0.087 119.904 119.914 0.129 0.000 2.535 60 V HA 0.215 4.336 4.120 0.001 0.000 0.246 60 V C 1.364 177.604 176.094 0.243 0.000 1.045 60 V CA 0.440 62.889 62.300 0.248 0.000 1.058 60 V CB -0.698 31.239 31.823 0.191 0.000 0.689 60 V HN 0.449 nan 8.190 nan 0.000 0.461 66 R N 1.278 121.607 120.500 -0.286 0.000 2.357 66 R HA 0.066 4.406 4.340 0.001 0.000 0.202 66 R C 1.110 177.103 176.300 -0.512 0.000 1.047 66 R CA 0.404 56.087 56.100 -0.695 0.000 1.034 66 R CB -0.595 28.634 30.300 -1.785 0.000 0.875 66 R HN 0.461 nan 8.270 nan 0.000 0.473 67 V N -0.506 119.217 119.914 -0.319 0.000 2.913 67 V HA -0.129 3.991 4.120 0.001 0.000 0.260 67 V C 1.270 177.101 176.094 -0.439 0.000 1.098 67 V CA 1.166 63.264 62.300 -0.336 0.000 1.121 67 V CB -0.667 30.852 31.823 -0.507 0.000 0.714 67 V HN 0.102 nan 8.190 nan 0.000 0.487 68 F N 0.923 120.811 119.950 -0.105 0.000 2.798 68 F HA 0.612 5.139 4.527 0.001 0.000 0.291 68 F C 0.922 176.715 175.800 -0.011 0.000 1.174 68 F CA -0.069 57.902 58.000 -0.049 0.000 1.392 68 F CB -0.066 38.916 39.000 -0.030 0.000 0.966 68 F HN 0.068 nan 8.300 nan 0.000 0.509 69 A N 1.051 123.947 122.820 0.127 0.000 2.330 69 A HA 0.441 4.762 4.320 0.001 0.000 0.327 69 A C -0.278 177.434 177.584 0.213 0.000 1.155 69 A CA -0.833 51.287 52.037 0.138 0.000 0.803 69 A CB 0.780 19.830 19.000 0.084 0.000 1.208 69 A HN 0.265 nan 8.150 nan 0.000 0.477 70 K N 2.585 123.084 120.400 0.164 0.000 2.349 70 K HA 0.308 4.628 4.320 0.001 0.000 0.289 70 K C -1.599 175.080 176.600 0.132 0.000 1.064 70 K CA 0.165 56.569 56.287 0.195 0.000 0.947 70 K CB 0.113 32.717 32.500 0.173 0.000 1.007 70 K HN 0.657 nan 8.250 nan 0.000 0.478 71 Y N 5.540 125.914 120.300 0.123 0.000 2.330 71 Y HA 0.279 4.829 4.550 0.001 0.000 0.336 71 Y C -1.635 174.322 175.900 0.094 0.000 1.036 71 Y CA -1.953 56.202 58.100 0.091 0.000 1.125 71 Y CB 1.214 39.711 38.460 0.062 0.000 1.194 71 Y HN 0.662 nan 8.280 nan 0.000 0.469 72 P HA 0.085 nan 4.420 nan 0.000 0.274 72 P C 0.046 177.431 177.300 0.142 0.000 1.256 72 P CA -0.221 62.962 63.100 0.138 0.000 0.795 72 P CB 1.011 32.771 31.700 0.101 0.000 1.038 73 E N 0.137 120.398 120.200 0.101 0.000 2.268 73 E HA -0.145 4.205 4.350 0.001 0.000 0.195 73 E C 1.272 177.912 176.600 0.067 0.000 0.995 73 E CA 0.682 57.129 56.400 0.079 0.000 0.836 73 E CB -0.099 29.634 29.700 0.055 0.000 0.763 73 E HN 0.435 nan 8.360 nan 0.000 0.491 74 N N 0.414 119.156 118.700 0.070 0.000 2.322 74 N HA -0.008 4.732 4.740 0.001 0.000 0.194 74 N C -0.026 175.518 175.510 0.057 0.000 1.126 74 N CA 0.202 53.287 53.050 0.058 0.000 0.845 74 N CB 0.305 38.828 38.487 0.060 0.000 0.976 74 N HN 0.086 nan 8.380 nan 0.000 0.475 75 I N 1.033 121.646 120.570 0.072 0.000 2.436 75 I HA 0.229 4.400 4.170 0.001 0.000 0.289 75 I C -0.226 175.907 176.117 0.026 0.000 1.010 75 I CA -1.204 60.120 61.300 0.041 0.000 1.098 75 I CB 2.587 40.605 38.000 0.029 0.000 1.266 75 I HN -0.296 nan 8.210 nan 0.000 0.434 76 V N 4.818 124.699 119.914 -0.056 0.000 2.540 76 V HA -0.058 4.063 4.120 0.001 0.000 0.297 76 V C 0.258 176.191 176.094 -0.268 0.000 1.024 76 V CA 0.449 62.684 62.300 -0.109 0.000 1.105 76 V CB 0.645 32.423 31.823 -0.076 0.000 0.938 76 V HN 0.654 nan 8.190 nan 0.000 0.482 77 D N 3.936 124.118 120.400 -0.362 0.000 2.485 77 D HA 0.099 4.739 4.640 0.001 0.000 0.221 77 D C 0.559 176.565 176.300 -0.490 0.000 1.112 77 D CA -0.397 53.169 54.000 -0.723 0.000 0.911 77 D CB 0.490 40.925 40.800 -0.608 0.000 1.019 77 D HN 0.557 nan 8.370 nan 0.000 0.516 78 Y N 3.658 123.528 120.300 -0.716 0.000 2.207 78 Y HA -0.245 4.306 4.550 0.001 0.000 0.287 78 Y C 1.119 176.537 175.900 -0.803 0.000 1.156 78 Y CA 1.808 59.443 58.100 -0.775 0.000 1.182 78 Y CB -0.129 37.692 38.460 -1.065 0.000 0.979 78 Y HN 0.366 nan 8.280 nan 0.000 0.521 79 F N -0.262 119.438 119.950 -0.416 0.000 2.149 79 F HA -0.046 4.481 4.527 0.001 0.000 0.294 79 F C 2.297 177.964 175.800 -0.221 0.000 1.095 79 F CA 1.268 58.964 58.000 -0.506 0.000 1.276 79 F CB -0.538 38.178 39.000 -0.473 0.000 1.023 79 F HN -0.250 nan 8.300 nan 0.000 0.480 80 K N 0.257 120.664 120.400 0.010 0.000 2.147 80 K HA -0.179 4.141 4.320 0.001 0.000 0.205 80 K C 1.988 178.626 176.600 0.064 0.000 1.049 80 K CA 1.187 57.532 56.287 0.097 0.000 0.936 80 K CB -0.327 32.185 32.500 0.020 0.000 0.722 80 K HN 0.380 nan 8.250 nan 0.000 0.446 81 Q N 0.289 120.021 119.800 -0.114 0.000 2.226 81 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 81 Q C 2.122 178.015 176.000 -0.178 0.000 0.975 81 Q CA 1.668 57.385 55.803 -0.145 0.000 0.866 81 Q CB -0.005 28.592 28.738 -0.235 0.000 0.915 81 Q HN 0.347 nan 8.270 nan 0.000 0.440 82 S N -0.565 114.959 115.700 -0.293 0.000 2.453 82 S HA -0.038 4.432 4.470 0.001 0.000 0.231 82 S C 0.475 174.848 174.600 -0.379 0.000 1.005 82 S CA 0.004 57.953 58.200 -0.418 0.000 0.949 82 S CB -0.143 62.706 63.200 -0.584 0.000 0.774 82 S HN 0.096 nan 8.310 nan 0.000 0.510 83 F N 2.687 122.645 119.950 0.014 0.000 2.382 83 F HA 0.393 4.921 4.527 0.001 0.000 0.331 83 F C -0.948 174.865 175.800 0.023 0.000 1.121 83 F CA -2.221 55.816 58.000 0.062 0.000 1.183 83 F CB 0.553 39.627 39.000 0.122 0.000 1.207 83 F HN -0.070 nan 8.300 nan 0.000 0.555 84 P HA -0.098 nan 4.420 nan 0.000 0.223 84 P C 0.640 178.052 177.300 0.187 0.000 1.151 84 P CA 1.194 64.448 63.100 0.256 0.000 0.787 84 P CB 0.216 31.996 31.700 0.135 0.000 0.788 85 E N 0.200 120.416 120.200 0.027 0.000 2.110 85 E HA 0.115 4.465 4.350 0.001 0.000 0.193 85 E C 1.437 177.970 176.600 -0.112 0.000 0.988 85 E CA 1.285 57.665 56.400 -0.033 0.000 0.804 85 E CB -0.774 28.887 29.700 -0.065 0.000 0.745 85 E HN 0.342 nan 8.360 nan 0.000 0.458 86 G N -0.613 107.940 108.800 -0.413 0.000 2.587 86 G HA2 -0.100 3.861 3.960 0.001 0.000 0.212 86 G HA3 -0.100 3.861 3.960 0.001 0.000 0.212 86 G C -0.905 173.813 174.900 -0.302 0.000 1.327 86 G CA -0.398 44.271 45.100 -0.718 0.000 0.898 86 G HN 0.384 nan 8.290 nan 0.000 0.551 87 Y N -1.930 118.190 120.300 -0.300 0.000 2.689 87 Y HA 0.842 5.392 4.550 0.001 0.000 0.333 87 Y C -0.112 175.804 175.900 0.026 0.000 1.208 87 Y CA -0.453 57.587 58.100 -0.101 0.000 1.055 87 Y CB 0.909 39.344 38.460 -0.042 0.000 1.304 87 Y HN 1.904 nan 8.280 nan 0.000 0.455 88 S N 1.319 117.052 115.700 0.055 0.000 2.634 88 S HA 0.846 5.316 4.470 0.001 0.000 0.296 88 S C -1.439 173.278 174.600 0.195 0.000 1.104 88 S CA -0.615 57.528 58.200 -0.094 0.000 0.920 88 S CB 2.093 65.235 63.200 -0.096 0.000 1.111 88 S HN 1.429 nan 8.310 nan 0.000 0.493 89 W N 0.140 121.438 121.300 -0.003 0.000 3.033 89 W HA 0.774 5.434 4.660 0.001 0.000 0.336 89 W C -1.588 174.859 176.519 -0.120 0.000 1.173 89 W CA -0.806 56.522 57.345 -0.028 0.000 1.185 89 W CB 0.839 30.291 29.460 -0.014 0.000 1.425 89 W HN 0.724 nan 8.180 nan 0.000 0.536 90 E N 1.902 122.250 120.200 0.247 0.000 2.266 90 E HA 0.595 4.945 4.350 0.001 0.000 0.268 90 E C -1.154 175.539 176.600 0.155 0.000 0.879 90 E CA -1.049 55.429 56.400 0.129 0.000 0.762 90 E CB 3.412 33.108 29.700 -0.006 0.000 1.199 90 E HN 0.389 nan 8.360 nan 0.000 0.422 91 R N 1.254 121.826 120.500 0.121 0.000 2.584 91 R HA 0.393 4.733 4.340 0.001 0.000 0.276 91 R C -1.518 174.696 176.300 -0.142 0.000 1.046 91 R CA -0.505 55.562 56.100 -0.055 0.000 0.906 91 R CB 1.592 31.824 30.300 -0.113 0.000 1.215 91 R HN 0.693 nan 8.270 nan 0.000 0.449 92 S N 3.837 119.419 115.700 -0.197 0.000 2.475 92 S HA 0.594 5.064 4.470 0.001 0.000 0.298 92 S C -0.265 174.137 174.600 -0.331 0.000 1.119 92 S CA -0.890 57.176 58.200 -0.222 0.000 1.085 92 S CB 1.526 64.634 63.200 -0.154 0.000 1.028 92 S HN 0.575 nan 8.310 nan 0.000 0.489 93 M N 3.585 122.970 119.600 -0.358 0.000 2.022 93 M HA 0.360 4.840 4.480 0.001 0.000 0.298 93 M C -0.644 175.482 176.300 -0.291 0.000 0.909 93 M CA -0.403 54.607 55.300 -0.484 0.000 0.914 93 M CB 1.425 33.631 32.600 -0.656 0.000 1.486 93 M HN 0.688 nan 8.290 nan 0.000 0.415 94 N N 3.103 121.651 118.700 -0.252 0.000 2.546 94 N HA 0.270 5.010 4.740 0.001 0.000 0.238 94 N C -1.733 173.676 175.510 -0.168 0.000 0.984 94 N CA -0.154 52.812 53.050 -0.140 0.000 0.935 94 N CB 0.551 38.983 38.487 -0.092 0.000 1.122 94 N HN 0.384 nan 8.380 nan 0.000 0.510 95 Y N 0.908 121.187 120.300 -0.034 0.000 2.301 95 Y HA 0.078 4.628 4.550 0.001 0.000 0.328 95 Y C 1.922 177.777 175.900 -0.075 0.000 1.242 95 Y CA -0.340 57.712 58.100 -0.080 0.000 1.323 95 Y CB 0.980 39.444 38.460 0.006 0.000 1.266 95 Y HN 0.545 nan 8.280 nan 0.000 0.527 96 E N -0.216 120.000 120.200 0.027 0.000 2.265 96 E HA -0.213 4.138 4.350 0.001 0.000 0.196 96 E C 0.408 177.092 176.600 0.141 0.000 0.996 96 E CA 1.515 57.956 56.400 0.070 0.000 0.832 96 E CB -0.183 29.557 29.700 0.067 0.000 0.756 96 E HN 0.757 nan 8.360 nan 0.000 0.491 97 D N -0.320 120.228 120.400 0.247 0.000 2.325 97 D HA 0.103 4.743 4.640 0.001 0.000 0.225 97 D C 1.287 177.651 176.300 0.107 0.000 1.096 97 D CA 0.434 54.559 54.000 0.209 0.000 0.844 97 D CB 0.479 41.453 40.800 0.290 0.000 0.925 97 D HN 0.353 nan 8.370 nan 0.000 0.513 98 G N -0.650 108.189 108.800 0.065 0.000 2.194 98 G HA2 -0.176 3.785 3.960 0.001 0.000 0.236 98 G HA3 -0.176 3.785 3.960 0.001 0.000 0.236 98 G C 0.709 175.529 174.900 -0.132 0.000 0.987 98 G CA -0.096 44.993 45.100 -0.019 0.000 0.635 98 G HN 0.776 nan 8.290 nan 0.000 0.520 99 G N 0.110 108.773 108.800 -0.228 0.000 2.380 99 G HA2 0.486 4.447 3.960 0.001 0.000 0.242 99 G HA3 0.486 4.447 3.960 0.001 0.000 0.242 99 G C -0.113 174.533 174.900 -0.424 0.000 1.298 99 G CA 0.236 44.842 45.100 -0.824 0.000 0.878 99 G HN 0.844 nan 8.290 nan 0.000 0.542 100 I N 1.085 121.384 120.570 -0.451 0.000 2.534 100 I HA 0.246 4.417 4.170 0.001 0.000 0.288 100 I C -0.554 175.498 176.117 -0.109 0.000 1.077 100 I CA -0.683 60.528 61.300 -0.149 0.000 1.051 100 I CB 2.318 40.235 38.000 -0.139 0.000 1.234 100 I HN 0.315 nan 8.210 nan 0.000 0.425 101 C N 4.401 123.692 119.300 -0.015 0.000 2.345 101 C HA 0.514 4.975 4.460 0.001 0.000 0.323 101 C C -0.071 174.729 174.990 -0.317 0.000 1.276 101 C CA -0.712 58.190 59.018 -0.194 0.000 1.543 101 C CB 0.716 28.375 27.740 -0.135 0.000 2.211 101 C HN 0.610 nan 8.230 nan 0.000 0.493 102 N N 1.672 120.143 118.700 -0.381 0.000 2.400 102 N HA 0.784 5.525 4.740 0.001 0.000 0.288 102 N C -0.537 174.757 175.510 -0.361 0.000 1.024 102 N CA 0.023 52.897 53.050 -0.294 0.000 0.894 102 N CB 1.856 40.220 38.487 -0.204 0.000 1.173 102 N HN 0.903 nan 8.380 nan 0.000 0.487 103 A N 0.536 123.235 122.820 -0.201 0.000 2.498 103 A HA 0.833 5.154 4.320 0.001 0.000 0.298 103 A C -0.519 176.998 177.584 -0.112 0.000 1.075 103 A CA -0.627 51.343 52.037 -0.112 0.000 0.714 103 A CB 1.193 20.251 19.000 0.096 0.000 1.299 103 A HN 0.603 nan 8.150 nan 0.000 0.407 104 T N -0.754 113.619 114.554 -0.302 0.000 2.903 104 T HA 0.713 5.064 4.350 0.001 0.000 0.299 104 T C -1.160 173.034 174.700 -0.842 0.000 1.093 104 T CA -0.791 60.993 62.100 -0.525 0.000 1.002 104 T CB 1.802 70.487 68.868 -0.304 0.000 1.127 104 T HN 0.687 nan 8.240 nan 0.000 0.488 105 N N 0.914 118.870 118.700 -1.240 0.000 2.371 105 N HA 0.405 5.145 4.740 0.001 0.000 0.291 105 N C -2.248 172.837 175.510 -0.708 0.000 1.053 105 N CA -0.458 51.969 53.050 -1.038 0.000 0.870 105 N CB 2.328 39.928 38.487 -1.478 0.000 1.503 105 N HN 0.856 nan 8.380 nan 0.000 0.485 106 D N 2.879 123.048 120.400 -0.385 0.000 2.329 106 D HA 0.439 5.079 4.640 0.001 0.000 0.232 106 D C -0.537 175.670 176.300 -0.154 0.000 1.088 106 D CA -0.233 53.618 54.000 -0.249 0.000 0.835 106 D CB 0.626 41.341 40.800 -0.142 0.000 1.078 106 D HN 0.447 nan 8.370 nan 0.000 0.495 107 I N 3.723 124.179 120.570 -0.189 0.000 2.355 107 I HA 0.317 4.487 4.170 0.001 0.000 0.288 107 I C 0.459 176.671 176.117 0.160 0.000 0.999 107 I CA -0.527 60.771 61.300 -0.003 0.000 1.163 107 I CB 1.659 39.542 38.000 -0.196 0.000 1.316 107 I HN 0.364 nan 8.210 nan 0.000 0.454 108 T N 3.564 118.289 114.554 0.284 0.000 2.927 108 T HA 0.770 5.121 4.350 0.001 0.000 0.286 108 T C -0.812 174.130 174.700 0.403 0.000 1.040 108 T CA -0.875 61.404 62.100 0.298 0.000 1.010 108 T CB 2.261 71.225 68.868 0.160 0.000 1.177 108 T HN 0.305 nan 8.240 nan 0.000 0.546 109 L N 1.182 122.588 121.223 0.306 0.000 2.381 109 L HA 0.718 5.059 4.340 0.001 0.000 0.274 109 L C -1.768 175.130 176.870 0.046 0.000 0.988 109 L CA -0.350 54.568 54.840 0.131 0.000 0.824 109 L CB 1.870 44.009 42.059 0.133 0.000 1.263 109 L HN 0.839 nan 8.230 nan 0.000 0.410 110 D N 4.035 124.421 120.400 -0.025 0.000 2.440 110 D HA 0.580 5.221 4.640 0.001 0.000 0.252 110 D C 0.811 177.076 176.300 -0.059 0.000 1.180 110 D CA 0.817 54.805 54.000 -0.020 0.000 0.894 110 D CB 1.340 42.139 40.800 -0.002 0.000 1.111 110 D HN 0.912 nan 8.370 nan 0.000 0.544 111 G N 4.880 113.648 108.800 -0.053 0.000 2.793 111 G HA2 -0.400 3.560 3.960 0.001 0.000 0.334 111 G HA3 -0.400 3.560 3.960 0.001 0.000 0.334 111 G C 0.850 175.679 174.900 -0.118 0.000 1.186 111 G CA 0.703 45.766 45.100 -0.062 0.000 0.960 111 G HN 0.560 nan 8.290 nan 0.000 0.562 112 D N -0.115 120.215 120.400 -0.115 0.000 2.369 112 D HA 0.282 4.922 4.640 0.001 0.000 0.211 112 D C 0.177 176.354 176.300 -0.205 0.000 1.077 112 D CA 0.548 54.462 54.000 -0.143 0.000 0.842 112 D CB -0.017 40.742 40.800 -0.068 0.000 0.947 112 D HN 0.544 nan 8.370 nan 0.000 0.509 113 C N 1.215 120.389 119.300 -0.210 0.000 2.340 113 C HA 0.475 4.936 4.460 0.001 0.000 0.323 113 C C -0.625 174.253 174.990 -0.187 0.000 1.260 113 C CA -0.822 58.098 59.018 -0.163 0.000 1.464 113 C CB -1.066 26.634 27.740 -0.067 0.000 2.156 113 C HN 0.121 nan 8.230 nan 0.000 0.476 114 Y N 5.273 125.578 120.300 0.008 0.000 2.425 114 Y HA 0.474 5.024 4.550 0.001 0.000 0.331 114 Y C 0.678 176.576 175.900 -0.005 0.000 1.157 114 Y CA 0.114 58.257 58.100 0.071 0.000 1.372 114 Y CB 0.484 39.076 38.460 0.220 0.000 1.253 114 Y HN 0.484 nan 8.280 nan 0.000 0.536 115 I N 4.191 124.919 120.570 0.263 0.000 2.436 115 I HA 0.240 4.410 4.170 0.001 0.000 0.289 115 I C -1.260 175.063 176.117 0.344 0.000 1.010 115 I CA -0.919 60.469 61.300 0.147 0.000 1.098 115 I CB 0.930 38.994 38.000 0.105 0.000 1.266 115 I HN 0.385 nan 8.210 nan 0.000 0.434 116 Y N 3.598 123.965 120.300 0.111 0.000 2.352 116 Y HA 0.465 5.015 4.550 0.001 0.000 0.339 116 Y C 0.135 176.052 175.900 0.028 0.000 0.992 116 Y CA -2.052 56.087 58.100 0.065 0.000 1.100 116 Y CB 1.308 39.833 38.460 0.107 0.000 1.192 116 Y HN 0.518 nan 8.280 nan 0.000 0.458 117 E N 3.407 123.682 120.200 0.125 0.000 2.102 117 E HA 0.625 4.976 4.350 0.001 0.000 0.263 117 E C -1.690 174.884 176.600 -0.044 0.000 0.894 117 E CA -0.211 56.212 56.400 0.038 0.000 0.746 117 E CB 0.441 30.143 29.700 0.004 0.000 1.129 117 E HN 0.596 nan 8.360 nan 0.000 0.416 118 I N 3.580 124.144 120.570 -0.010 0.000 2.474 118 I HA 0.500 4.670 4.170 0.001 0.000 0.294 118 I C -0.269 175.812 176.117 -0.060 0.000 1.005 118 I CA -1.152 60.106 61.300 -0.071 0.000 1.113 118 I CB 1.762 39.773 38.000 0.020 0.000 1.289 118 I HN 0.459 nan 8.210 nan 0.000 0.436 119 R N 5.575 126.016 120.500 -0.098 0.000 2.637 119 R HA 0.625 4.965 4.340 0.001 0.000 0.291 119 R C -2.000 174.302 176.300 0.005 0.000 0.963 119 R CA -0.524 55.538 56.100 -0.064 0.000 0.901 119 R CB 1.292 31.534 30.300 -0.096 0.000 1.160 119 R HN 0.492 nan 8.270 nan 0.000 0.457 120 F N 2.506 122.377 119.950 -0.131 0.000 2.585 120 F HA 0.428 4.956 4.527 0.001 0.000 0.319 120 F C -1.586 174.193 175.800 -0.035 0.000 1.165 120 F CA -0.506 57.455 58.000 -0.065 0.000 0.949 120 F CB 1.969 40.964 39.000 -0.009 0.000 1.218 120 F HN 0.654 nan 8.300 nan 0.000 0.453 121 D N 3.967 124.141 120.400 -0.377 0.000 2.686 121 D HA 0.542 5.183 4.640 0.001 0.000 0.249 121 D C -0.514 175.632 176.300 -0.255 0.000 1.260 121 D CA -0.362 53.532 54.000 -0.177 0.000 0.910 121 D CB 2.029 42.764 40.800 -0.110 0.000 1.323 121 D HN 0.734 nan 8.370 nan 0.000 0.561 122 G N 0.704 109.479 108.800 -0.043 0.000 2.461 122 G HA2 0.646 4.606 3.960 0.001 0.000 0.323 122 G HA3 0.646 4.606 3.960 0.001 0.000 0.323 122 G C -0.504 174.460 174.900 0.106 0.000 1.229 122 G CA -0.784 44.367 45.100 0.085 0.000 0.941 122 G HN 0.477 nan 8.290 nan 0.000 0.477 123 V N -0.233 119.669 119.914 -0.021 0.000 3.078 123 V HA 0.717 4.838 4.120 0.001 0.000 0.311 123 V C 0.237 176.215 176.094 -0.192 0.000 1.138 123 V CA -1.153 61.119 62.300 -0.046 0.000 1.007 123 V CB 1.875 33.663 31.823 -0.058 0.000 1.045 123 V HN 0.744 nan 8.190 nan 0.000 0.432 124 N N -0.413 118.229 118.700 -0.097 0.000 2.782 124 N HA -0.179 4.562 4.740 0.001 0.000 0.251 124 N C -0.710 174.688 175.510 -0.186 0.000 1.101 124 N CA 1.128 54.103 53.050 -0.124 0.000 0.764 124 N CB -1.564 36.838 38.487 -0.141 0.000 1.122 124 N HN 0.759 nan 8.380 nan 0.000 0.561 125 F N 1.484 121.441 119.950 0.011 0.000 2.472 125 F HA 0.274 4.801 4.527 0.001 0.000 0.364 125 F C -1.361 174.443 175.800 0.007 0.000 1.090 125 F CA -1.691 56.310 58.000 0.002 0.000 1.188 125 F CB 0.336 39.316 39.000 -0.034 0.000 1.105 125 F HN -0.121 nan 8.300 nan 0.000 0.536 126 P HA 0.092 nan 4.420 nan 0.000 0.271 126 P C 0.151 177.505 177.300 0.089 0.000 1.216 126 P CA -0.047 63.113 63.100 0.100 0.000 0.776 126 P CB 0.989 32.732 31.700 0.072 0.000 0.881 127 A N 3.388 126.247 122.820 0.065 0.000 1.972 127 A HA -0.192 4.129 4.320 0.001 0.000 0.219 127 A C 1.485 179.078 177.584 0.015 0.000 1.169 127 A CA 1.519 53.582 52.037 0.044 0.000 0.635 127 A CB -0.860 18.164 19.000 0.040 0.000 0.810 127 A HN 0.533 nan 8.150 nan 0.000 0.446 128 N N 0.118 118.825 118.700 0.011 0.000 2.336 128 N HA 0.085 4.825 4.740 0.001 0.000 0.189 128 N C 0.912 176.403 175.510 -0.031 0.000 1.113 128 N CA 0.716 53.760 53.050 -0.010 0.000 0.858 128 N CB -0.062 38.422 38.487 -0.004 0.000 0.970 128 N HN 0.413 nan 8.380 nan 0.000 0.471 129 G N 1.761 110.545 108.800 -0.026 0.000 2.651 129 G HA2 0.162 4.122 3.960 0.001 0.000 0.260 129 G HA3 0.162 4.122 3.960 0.001 0.000 0.260 129 G C -1.292 173.509 174.900 -0.166 0.000 1.216 129 G CA -0.808 44.245 45.100 -0.077 0.000 0.913 129 G HN -0.029 nan 8.290 nan 0.000 0.535 130 P HA -0.069 nan 4.420 nan 0.000 0.221 130 P C 1.898 179.004 177.300 -0.323 0.000 1.150 130 P CA 0.448 63.331 63.100 -0.361 0.000 0.800 130 P CB 0.155 31.506 31.700 -0.582 0.000 0.787 131 V N 0.066 119.774 119.914 -0.344 0.000 2.283 131 V HA -0.186 3.934 4.120 0.001 0.000 0.243 131 V C 2.578 178.525 176.094 -0.245 0.000 1.039 131 V CA 1.753 63.842 62.300 -0.352 0.000 1.016 131 V CB -1.082 30.345 31.823 -0.660 0.000 0.650 131 V HN 0.019 nan 8.190 nan 0.000 0.449 132 M N -0.577 118.923 119.600 -0.167 0.000 2.394 132 M HA -0.062 4.418 4.480 0.001 0.000 0.264 132 M C 1.886 178.134 176.300 -0.086 0.000 1.073 132 M CA 1.273 56.524 55.300 -0.083 0.000 1.111 132 M CB -1.056 31.536 32.600 -0.012 0.000 1.401 132 M HN 0.420 nan 8.290 nan 0.000 0.448 133 Q N 0.285 120.020 119.800 -0.109 0.000 2.319 133 Q HA 0.092 4.432 4.340 0.001 0.000 0.202 133 Q C -0.295 175.635 176.000 -0.117 0.000 0.896 133 Q CA -0.158 55.586 55.803 -0.098 0.000 0.942 133 Q CB 0.384 29.069 28.738 -0.087 0.000 1.083 133 Q HN 0.389 nan 8.270 nan 0.000 0.510 134 K N 0.739 121.048 120.400 -0.151 0.000 3.257 134 K HA -0.216 4.104 4.320 0.001 0.000 0.270 134 K C -0.076 176.440 176.600 -0.141 0.000 0.984 134 K CA 0.432 56.617 56.287 -0.170 0.000 0.739 134 K CB -0.927 31.471 32.500 -0.170 0.000 1.351 134 K HN 0.282 nan 8.250 nan 0.000 0.463 135 R N 0.158 120.566 120.500 -0.153 0.000 2.546 135 R HA 0.020 4.360 4.340 0.001 0.000 0.320 135 R C 0.649 176.868 176.300 -0.135 0.000 1.021 135 R CA 0.351 56.374 56.100 -0.129 0.000 1.088 135 R CB 0.680 30.901 30.300 -0.132 0.000 1.278 135 R HN 0.428 nan 8.270 nan 0.000 0.557 136 T N -3.244 111.219 114.554 -0.152 0.000 2.918 136 T HA 0.358 4.708 4.350 0.001 0.000 0.283 136 T C 1.066 175.704 174.700 -0.104 0.000 1.001 136 T CA -0.716 61.298 62.100 -0.143 0.000 1.041 136 T CB 2.099 70.857 68.868 -0.184 0.000 1.028 136 T HN -0.204 nan 8.240 nan 0.000 0.511 137 V N 1.071 120.935 119.914 -0.084 0.000 2.950 137 V HA 0.375 4.495 4.120 0.001 0.000 0.231 137 V C 0.386 176.476 176.094 -0.007 0.000 1.205 137 V CA 0.810 63.094 62.300 -0.027 0.000 1.239 137 V CB -0.231 31.586 31.823 -0.010 0.000 1.050 137 V HN 1.156 nan 8.190 nan 0.000 0.498 138 K N -1.485 118.898 120.400 -0.029 0.000 2.597 138 K HA 0.310 4.630 4.320 0.001 0.000 0.282 138 K C -2.116 174.480 176.600 -0.008 0.000 0.975 138 K CA -0.819 55.478 56.287 0.017 0.000 0.867 138 K CB 0.843 33.409 32.500 0.109 0.000 1.465 138 K HN 0.025 nan 8.250 nan 0.000 0.417 139 W N 2.054 123.431 121.300 0.130 0.000 2.266 139 W HA 0.208 4.868 4.660 0.001 0.000 0.317 139 W C 0.284 176.856 176.519 0.087 0.000 1.310 139 W CA -0.181 57.233 57.345 0.115 0.000 1.207 139 W CB 0.798 30.315 29.460 0.096 0.000 1.199 139 W HN 0.311 nan 8.180 nan 0.000 0.544 140 E N 3.818 124.221 120.200 0.337 0.000 2.373 140 E HA 0.116 4.467 4.350 0.001 0.000 0.267 140 E C -2.016 174.659 176.600 0.125 0.000 1.032 140 E CA -1.804 54.717 56.400 0.201 0.000 0.889 140 E CB 0.031 29.796 29.700 0.109 0.000 0.984 140 E HN 0.000 nan 8.360 nan 0.000 0.425 141 P HA -0.038 nan 4.420 nan 0.000 0.266 141 P C -0.420 176.786 177.300 -0.158 0.000 1.195 141 P CA 0.348 63.445 63.100 -0.005 0.000 0.768 141 P CB 0.659 32.398 31.700 0.065 0.000 0.838 142 S N 0.672 116.120 115.700 -0.419 0.000 2.794 142 S HA 0.758 5.228 4.470 0.001 0.000 0.299 142 S C -1.073 173.282 174.600 -0.408 0.000 1.179 142 S CA -0.622 57.345 58.200 -0.389 0.000 0.838 142 S CB 1.254 64.238 63.200 -0.361 0.000 1.206 142 S HN 0.239 nan 8.310 nan 0.000 0.523 143 T N 1.177 115.636 114.554 -0.158 0.000 2.949 143 T HA 0.459 4.809 4.350 0.001 0.000 0.300 143 T C -1.021 173.741 174.700 0.103 0.000 0.988 143 T CA -0.467 61.645 62.100 0.020 0.000 0.993 143 T CB 1.318 70.234 68.868 0.081 0.000 0.984 143 T HN 0.692 nan 8.240 nan 0.000 0.442 144 E N 2.378 122.672 120.200 0.156 0.000 2.331 144 E HA 0.292 4.642 4.350 0.001 0.000 0.272 144 E C -0.748 175.864 176.600 0.021 0.000 1.036 144 E CA -0.701 55.743 56.400 0.073 0.000 0.864 144 E CB 0.559 30.266 29.700 0.011 0.000 1.035 144 E HN 0.214 nan 8.360 nan 0.000 0.408 145 K N 3.461 123.848 120.400 -0.022 0.000 2.240 145 K HA 0.350 4.670 4.320 0.001 0.000 0.271 145 K C -1.120 175.270 176.600 -0.351 0.000 1.018 145 K CA -0.356 55.805 56.287 -0.210 0.000 0.874 145 K CB 0.996 33.488 32.500 -0.014 0.000 1.098 145 K HN 0.295 nan 8.250 nan 0.000 0.458 146 L N 4.741 125.519 121.223 -0.742 0.000 2.322 146 L HA 0.589 4.929 4.340 0.001 0.000 0.281 146 L C -0.930 175.502 176.870 -0.731 0.000 1.014 146 L CA -0.731 53.693 54.840 -0.693 0.000 0.815 146 L CB 0.673 42.255 42.059 -0.795 0.000 1.247 146 L HN 0.612 nan 8.230 nan 0.000 0.421 147 Y N 0.489 120.470 120.300 -0.532 0.000 2.624 147 Y HA 0.771 5.322 4.550 0.001 0.000 0.334 147 Y C -1.281 174.506 175.900 -0.188 0.000 1.155 147 Y CA -1.592 56.309 58.100 -0.332 0.000 1.046 147 Y CB 0.835 39.178 38.460 -0.194 0.000 1.316 147 Y HN 0.140 nan 8.280 nan 0.000 0.457 148 V N 3.072 122.968 119.914 -0.030 0.000 2.509 148 V HA 0.615 4.735 4.120 0.001 0.000 0.284 148 V C -0.259 175.850 176.094 0.025 0.000 1.047 148 V CA -0.554 61.688 62.300 -0.096 0.000 0.952 148 V CB 1.318 33.105 31.823 -0.060 0.000 0.988 148 V HN 0.801 nan 8.190 nan 0.000 0.469 149 R N 2.657 123.128 120.500 -0.049 0.000 2.564 149 R HA 0.350 4.691 4.340 0.001 0.000 0.284 149 R C -0.944 175.344 176.300 -0.020 0.000 1.031 149 R CA -0.540 55.569 56.100 0.016 0.000 0.904 149 R CB 1.221 31.553 30.300 0.053 0.000 1.199 149 R HN 0.827 nan 8.270 nan 0.000 0.443 150 D N 3.122 123.522 120.400 -0.001 0.000 2.701 150 D HA -0.192 4.449 4.640 0.001 0.000 0.235 150 D C 0.671 176.964 176.300 -0.012 0.000 1.155 150 D CA 1.906 55.903 54.000 -0.006 0.000 0.649 150 D CB -1.053 39.743 40.800 -0.006 0.000 1.050 150 D HN 1.068 nan 8.370 nan 0.000 0.425 151 G N -2.279 106.512 108.800 -0.015 0.000 2.168 151 G HA2 -0.235 3.725 3.960 0.001 0.000 0.263 151 G HA3 -0.235 3.725 3.960 0.001 0.000 0.263 151 G C 0.257 175.149 174.900 -0.013 0.000 0.977 151 G CA 0.418 45.513 45.100 -0.008 0.000 0.659 151 G HN 0.746 nan 8.290 nan 0.000 0.533 152 V N -0.291 119.586 119.914 -0.062 0.000 3.078 152 V HA 0.816 4.936 4.120 0.001 0.000 0.311 152 V C -0.445 175.497 176.094 -0.253 0.000 1.138 152 V CA -0.936 61.307 62.300 -0.094 0.000 1.007 152 V CB 2.029 33.834 31.823 -0.031 0.000 1.045 152 V HN 0.561 nan 8.190 nan 0.000 0.432 153 L N 4.708 125.681 121.223 -0.416 0.000 2.307 153 L HA 0.621 4.962 4.340 0.001 0.000 0.282 153 L C -0.398 176.299 176.870 -0.289 0.000 1.051 153 L CA 0.181 54.708 54.840 -0.520 0.000 0.804 153 L CB 1.074 42.525 42.059 -1.013 0.000 1.197 153 L HN 0.518 nan 8.230 nan 0.000 0.431 154 K N 3.567 123.678 120.400 -0.482 0.000 2.267 154 K HA 0.809 5.129 4.320 0.001 0.000 0.246 154 K C -0.569 175.742 176.600 -0.481 0.000 0.954 154 K CA -0.670 55.295 56.287 -0.538 0.000 0.824 154 K CB 1.958 33.930 32.500 -0.879 0.000 1.167 154 K HN 0.765 nan 8.250 nan 0.000 0.431 155 G N 1.669 110.336 108.800 -0.221 0.000 2.723 155 G HA2 0.479 4.440 3.960 0.001 0.000 0.295 155 G HA3 0.479 4.440 3.960 0.001 0.000 0.295 155 G C -1.368 173.514 174.900 -0.029 0.000 1.464 155 G CA -0.443 44.616 45.100 -0.068 0.000 1.012 155 G HN 0.344 nan 8.290 nan 0.000 0.522 156 D N 0.262 120.696 120.400 0.056 0.000 2.481 156 D HA 0.664 5.305 4.640 0.001 0.000 0.244 156 D C -0.788 175.546 176.300 0.056 0.000 1.057 156 D CA -0.390 53.661 54.000 0.085 0.000 0.848 156 D CB 2.786 43.678 40.800 0.153 0.000 1.388 156 D HN 0.414 nan 8.370 nan 0.000 0.475 157 V N 1.417 121.353 119.914 0.038 0.000 2.924 157 V HA 0.324 4.445 4.120 0.001 0.000 0.300 157 V C -1.656 174.406 176.094 -0.054 0.000 1.227 157 V CA -0.819 61.468 62.300 -0.021 0.000 0.954 157 V CB 2.033 33.812 31.823 -0.074 0.000 1.055 157 V HN 0.532 nan 8.190 nan 0.000 0.429 158 N N 7.477 126.149 118.700 -0.046 0.000 2.439 158 N HA 0.482 5.223 4.740 0.001 0.000 0.243 158 N C -0.337 175.118 175.510 -0.091 0.000 1.088 158 N CA -0.382 52.642 53.050 -0.044 0.000 0.940 158 N CB 0.726 39.204 38.487 -0.015 0.000 1.180 158 N HN 0.538 nan 8.380 nan 0.000 0.505 159 M N 1.668 121.187 119.600 -0.136 0.000 2.444 159 M HA 0.592 5.072 4.480 0.001 0.000 0.319 159 M C -0.128 176.259 176.300 0.145 0.000 1.183 159 M CA -0.739 54.488 55.300 -0.121 0.000 1.032 159 M CB 1.523 33.799 32.600 -0.540 0.000 1.569 159 M HN 0.451 nan 8.290 nan 0.000 0.468 160 A N 2.409 125.396 122.820 0.278 0.000 2.381 160 A HA 0.705 5.026 4.320 0.001 0.000 0.299 160 A C -1.528 176.266 177.584 0.350 0.000 1.049 160 A CA -0.609 51.589 52.037 0.267 0.000 0.715 160 A CB 1.284 20.330 19.000 0.076 0.000 1.222 160 A HN 0.619 nan 8.150 nan 0.000 0.428 161 L N 2.756 124.095 121.223 0.192 0.000 2.272 161 L HA 0.512 4.852 4.340 0.001 0.000 0.289 161 L C 0.888 177.847 176.870 0.148 0.000 1.032 161 L CA 0.049 54.863 54.840 -0.043 0.000 0.810 161 L CB 1.129 43.036 42.059 -0.253 0.000 1.205 161 L HN 0.830 nan 8.230 nan 0.000 0.422 162 S N 5.146 120.920 115.700 0.122 0.000 2.576 162 S HA 0.603 5.074 4.470 0.001 0.000 0.276 162 S C -0.025 174.524 174.600 -0.085 0.000 1.339 162 S CA -0.652 57.515 58.200 -0.056 0.000 1.039 162 S CB 0.739 63.907 63.200 -0.052 0.000 0.902 162 S HN 0.507 nan 8.310 nan 0.000 0.516 163 L N 1.253 122.396 121.223 -0.132 0.000 2.313 163 L HA 0.443 4.783 4.340 0.001 0.000 0.268 163 L C 1.444 178.260 176.870 -0.089 0.000 1.010 163 L CA -0.870 53.909 54.840 -0.101 0.000 0.814 163 L CB 1.023 43.027 42.059 -0.093 0.000 1.304 163 L HN 0.765 nan 8.230 nan 0.000 0.441 164 E N 0.836 120.993 120.200 -0.073 0.000 2.401 164 E HA -0.119 4.232 4.350 0.001 0.000 0.199 164 E C 1.248 177.822 176.600 -0.044 0.000 1.023 164 E CA 1.064 57.434 56.400 -0.050 0.000 0.859 164 E CB 0.096 29.771 29.700 -0.043 0.000 0.780 164 E HN 0.874 nan 8.360 nan 0.000 0.523 165 G N -0.025 108.743 108.800 -0.053 0.000 3.274 165 G HA2 0.398 4.359 3.960 0.001 0.000 0.250 165 G HA3 0.398 4.359 3.960 0.001 0.000 0.250 165 G C 0.362 175.234 174.900 -0.048 0.000 1.024 165 G CA 0.076 45.151 45.100 -0.042 0.000 0.840 165 G HN 0.380 nan 8.290 nan 0.000 0.522 166 G N -1.155 107.601 108.800 -0.074 0.000 2.719 166 G HA2 0.520 4.480 3.960 0.001 0.000 0.686 166 G HA3 0.520 4.480 3.960 0.001 0.000 0.686 166 G C 0.453 175.284 174.900 -0.115 0.000 1.201 166 G CA 0.103 45.145 45.100 -0.097 0.000 0.768 166 G HN 2.169 nan 8.290 nan 0.000 0.629 167 G N 1.505 110.186 108.800 -0.198 0.000 2.610 167 G HA2 0.379 4.339 3.960 0.001 0.000 0.304 167 G HA3 0.379 4.339 3.960 0.001 0.000 0.304 167 G C -0.610 174.046 174.900 -0.407 0.000 1.309 167 G CA 0.214 45.199 45.100 -0.192 0.000 0.906 167 G HN 1.903 nan 8.290 nan 0.000 0.521 168 H N -1.265 117.858 119.070 0.087 0.000 2.768 168 H HA 0.553 5.110 4.556 0.001 0.000 0.371 168 H C -1.412 174.030 175.328 0.190 0.000 1.151 168 H CA -0.370 55.749 56.048 0.118 0.000 1.165 168 H CB 2.165 31.985 29.762 0.097 0.000 1.722 168 H HN 0.635 nan 8.280 nan 0.000 0.543 169 Y N 2.502 122.906 120.300 0.174 0.000 2.328 169 Y HA 0.359 4.909 4.550 0.001 0.000 0.336 169 Y C -0.447 175.589 175.900 0.227 0.000 0.960 169 Y CA -0.776 57.422 58.100 0.164 0.000 1.134 169 Y CB 0.687 39.215 38.460 0.114 0.000 1.166 169 Y HN 0.500 nan 8.280 nan 0.000 0.464 170 R N 3.960 124.445 120.500 -0.026 0.000 2.573 170 R HA 0.717 5.057 4.340 0.001 0.000 0.272 170 R C -1.370 174.849 176.300 -0.136 0.000 1.009 170 R CA -0.698 55.389 56.100 -0.023 0.000 1.059 170 R CB 1.502 31.819 30.300 0.028 0.000 1.112 170 R HN 0.764 nan 8.270 nan 0.000 0.517 171 C N 1.376 120.649 119.300 -0.045 0.000 2.811 171 C HA 0.245 4.705 4.460 0.001 0.000 0.352 171 C C -1.332 173.667 174.990 0.015 0.000 1.098 171 C CA -0.755 58.173 59.018 -0.150 0.000 1.295 171 C CB 1.466 29.041 27.740 -0.275 0.000 1.758 171 C HN 0.780 nan 8.230 nan 0.000 0.488 172 D N 3.943 124.337 120.400 -0.009 0.000 2.313 172 D HA 0.407 5.047 4.640 0.001 0.000 0.239 172 D C -0.894 175.493 176.300 0.146 0.000 1.142 172 D CA 0.019 54.053 54.000 0.056 0.000 0.847 172 D CB 0.408 41.208 40.800 -0.001 0.000 1.082 172 D HN 0.356 nan 8.370 nan 0.000 0.480 173 F N 2.897 122.754 119.950 -0.154 0.000 2.408 173 F HA 0.395 4.922 4.527 0.001 0.000 0.344 173 F C 0.705 176.423 175.800 -0.137 0.000 1.112 173 F CA -0.582 57.313 58.000 -0.174 0.000 1.096 173 F CB 1.293 40.166 39.000 -0.213 0.000 1.129 173 F HN 0.050 nan 8.300 nan 0.000 0.486 174 K N 2.632 123.009 120.400 -0.039 0.000 2.545 174 K HA 0.501 4.821 4.320 0.001 0.000 0.252 174 K C -1.055 175.454 176.600 -0.153 0.000 0.948 174 K CA -0.635 55.614 56.287 -0.064 0.000 0.827 174 K CB 2.132 34.601 32.500 -0.051 0.000 1.128 174 K HN 0.500 nan 8.250 nan 0.000 0.429 175 T N 1.293 115.721 114.554 -0.210 0.000 2.856 175 T HA 0.388 4.739 4.350 0.001 0.000 0.283 175 T C -0.389 174.071 174.700 -0.400 0.000 1.008 175 T CA -0.553 61.321 62.100 -0.376 0.000 0.997 175 T CB 1.706 70.183 68.868 -0.651 0.000 0.992 175 T HN 0.320 nan 8.240 nan 0.000 0.454 176 T N 2.943 117.289 114.554 -0.346 0.000 2.792 176 T HA 0.526 4.876 4.350 0.001 0.000 0.280 176 T C -1.159 173.413 174.700 -0.212 0.000 0.990 176 T CA -0.495 61.457 62.100 -0.246 0.000 0.960 176 T CB 0.341 69.144 68.868 -0.109 0.000 0.939 176 T HN 0.408 nan 8.240 nan 0.000 0.439 177 Y N 1.792 122.142 120.300 0.083 0.000 2.360 177 Y HA 0.549 5.099 4.550 0.001 0.000 0.337 177 Y C 0.624 176.671 175.900 0.246 0.000 1.039 177 Y CA -1.018 57.251 58.100 0.283 0.000 1.109 177 Y CB 1.452 40.097 38.460 0.310 0.000 1.201 177 Y HN 0.350 nan 8.280 nan 0.000 0.458 178 K N 2.400 123.098 120.400 0.498 0.000 2.616 178 K HA 0.649 4.970 4.320 0.001 0.000 0.241 178 K C -0.773 176.000 176.600 0.288 0.000 0.961 178 K CA -0.690 55.796 56.287 0.333 0.000 0.942 178 K CB 1.740 34.343 32.500 0.172 0.000 1.153 178 K HN 0.776 nan 8.250 nan 0.000 0.452 179 A N 2.455 125.376 122.820 0.170 0.000 2.498 179 A HA 0.047 4.368 4.320 0.001 0.000 0.239 179 A C 0.397 177.949 177.584 -0.053 0.000 1.068 179 A CA 0.176 52.143 52.037 -0.116 0.000 0.766 179 A CB 0.201 18.892 19.000 -0.515 0.000 1.003 179 A HN 0.781 nan 8.150 nan 0.000 0.497 180 K N 0.413 120.762 120.400 -0.085 0.000 2.437 180 K HA 0.079 4.399 4.320 0.001 0.000 0.198 180 K C 0.155 176.709 176.600 -0.077 0.000 1.024 180 K CA 0.549 56.797 56.287 -0.064 0.000 1.148 180 K CB -0.124 32.339 32.500 -0.061 0.000 0.860 180 K HN 0.770 nan 8.250 nan 0.000 0.515 181 K N -2.310 118.024 120.400 -0.110 0.000 2.533 181 K HA 0.317 4.637 4.320 0.001 0.000 0.284 181 K C -0.927 175.609 176.600 -0.107 0.000 1.025 181 K CA -0.983 55.248 56.287 -0.093 0.000 0.900 181 K CB 1.220 33.665 32.500 -0.092 0.000 1.519 181 K HN -0.277 nan 8.250 nan 0.000 0.432 182 V N 2.296 122.163 119.914 -0.079 0.000 2.470 182 V HA 0.297 4.417 4.120 0.001 0.000 0.276 182 V C 0.148 176.181 176.094 -0.101 0.000 1.040 182 V CA -0.274 61.983 62.300 -0.071 0.000 1.008 182 V CB 0.397 32.194 31.823 -0.042 0.000 0.990 182 V HN 0.588 nan 8.190 nan 0.000 0.477 183 V N 2.708 122.547 119.914 -0.125 0.000 3.113 183 V HA 0.714 4.835 4.120 0.001 0.000 0.316 183 V C -0.424 175.628 176.094 -0.071 0.000 1.125 183 V CA -1.216 60.994 62.300 -0.149 0.000 1.026 183 V CB 1.921 33.554 31.823 -0.317 0.000 1.080 183 V HN 0.677 nan 8.190 nan 0.000 0.444 184 Q N 1.288 121.050 119.800 -0.065 0.000 2.304 184 Q HA 0.472 4.812 4.340 0.001 0.000 0.260 184 Q C -0.842 175.163 176.000 0.007 0.000 0.965 184 Q CA 0.079 55.866 55.803 -0.027 0.000 0.898 184 Q CB 0.689 29.407 28.738 -0.032 0.000 1.196 184 Q HN 0.770 nan 8.270 nan 0.000 0.402 185 L N 7.115 128.354 121.223 0.026 0.000 2.349 185 L HA 0.478 4.818 4.340 0.001 0.000 0.275 185 L C -1.762 175.107 176.870 -0.001 0.000 1.115 185 L CA -2.005 52.853 54.840 0.031 0.000 0.820 185 L CB 0.761 42.824 42.059 0.005 0.000 1.135 185 L HN 0.673 nan 8.230 nan 0.000 0.445 186 P HA 0.181 nan 4.420 nan 0.000 0.276 186 P C -1.070 176.262 177.300 0.053 0.000 1.252 186 P CA -0.603 62.501 63.100 0.005 0.000 0.802 186 P CB 0.993 32.701 31.700 0.014 0.000 1.035 187 D N -0.330 120.121 120.400 0.084 0.000 2.384 187 D HA 0.059 4.700 4.640 0.001 0.000 0.244 187 D C 0.024 176.449 176.300 0.208 0.000 1.251 187 D CA 0.095 54.172 54.000 0.128 0.000 0.961 187 D CB -0.029 40.840 40.800 0.114 0.000 1.116 187 D HN 0.340 nan 8.370 nan 0.000 0.484 188 Y N 1.610 121.930 120.300 0.033 0.000 2.712 188 Y HA -0.017 4.533 4.550 0.001 0.000 0.333 188 Y C 0.889 176.710 175.900 -0.131 0.000 1.225 188 Y CA 0.974 59.026 58.100 -0.079 0.000 1.499 188 Y CB 0.097 38.488 38.460 -0.114 0.000 1.288 188 Y HN 0.366 nan 8.280 nan 0.000 0.575 189 H N 2.944 121.662 119.070 -0.586 0.000 2.905 189 H HA 0.449 5.005 4.556 0.001 0.000 0.280 189 H C -2.051 172.663 175.328 -1.023 0.000 1.445 189 H CA -1.257 54.428 56.048 -0.605 0.000 1.165 189 H CB 0.745 30.400 29.762 -0.178 0.000 1.857 189 H HN 0.494 nan 8.280 nan 0.000 0.567 190 F N -0.407 119.411 119.950 -0.221 0.000 2.588 190 F HA 0.564 5.091 4.527 0.001 0.000 0.314 190 F C -0.459 175.129 175.800 -0.354 0.000 1.069 190 F CA -1.038 56.728 58.000 -0.391 0.000 0.931 190 F CB 2.531 41.195 39.000 -0.561 0.000 1.260 190 F HN 0.285 nan 8.300 nan 0.000 0.465 191 V N 1.913 121.810 119.914 -0.027 0.000 2.409 191 V HA 0.302 4.423 4.120 0.001 0.000 0.290 191 V C -1.011 175.170 176.094 0.145 0.000 1.017 191 V CA -0.859 61.452 62.300 0.018 0.000 0.841 191 V CB 1.438 33.255 31.823 -0.009 0.000 1.003 191 V HN 0.596 nan 8.190 nan 0.000 0.426 192 D N 3.780 124.287 120.400 0.178 0.000 2.350 192 D HA 0.469 5.110 4.640 0.001 0.000 0.249 192 D C -0.177 176.176 176.300 0.089 0.000 1.119 192 D CA 0.357 54.427 54.000 0.117 0.000 0.886 192 D CB 0.895 41.772 40.800 0.128 0.000 1.195 192 D HN 0.896 nan 8.370 nan 0.000 0.437 193 H N -1.930 117.112 119.070 -0.048 0.000 2.980 193 H HA 0.643 5.199 4.556 0.001 0.000 0.367 193 H C -1.419 173.855 175.328 -0.089 0.000 1.206 193 H CA -1.149 54.832 56.048 -0.112 0.000 1.126 193 H CB 1.401 31.090 29.762 -0.122 0.000 1.838 193 H HN 0.377 nan 8.280 nan 0.000 0.552 194 H N 1.473 120.408 119.070 -0.226 0.000 3.018 194 H HA 0.461 5.017 4.556 0.001 0.000 0.334 194 H C -1.889 173.411 175.328 -0.047 0.000 0.983 194 H CA -0.770 55.167 56.048 -0.185 0.000 1.363 194 H CB 0.941 30.495 29.762 -0.347 0.000 1.668 194 H HN 0.842 nan 8.280 nan 0.000 0.513 195 I N 4.410 124.840 120.570 -0.232 0.000 2.433 195 I HA 0.423 4.594 4.170 0.001 0.000 0.292 195 I C -1.189 174.860 176.117 -0.114 0.000 1.001 195 I CA -0.297 60.943 61.300 -0.100 0.000 1.119 195 I CB 1.227 39.268 38.000 0.069 0.000 1.289 195 I HN 0.740 nan 8.210 nan 0.000 0.438 196 E N 7.144 127.340 120.200 -0.007 0.000 2.314 196 E HA 0.441 4.792 4.350 0.001 0.000 0.272 196 E C -1.158 175.542 176.600 0.167 0.000 0.884 196 E CA -0.708 55.739 56.400 0.077 0.000 0.753 196 E CB 2.726 32.475 29.700 0.082 0.000 1.213 196 E HN 0.482 nan 8.360 nan 0.000 0.432 197 I N 3.442 124.123 120.570 0.185 0.000 2.308 197 I HA 0.052 4.222 4.170 0.001 0.000 0.293 197 I C 1.188 177.393 176.117 0.148 0.000 1.078 197 I CA -0.174 61.236 61.300 0.184 0.000 1.292 197 I CB 0.439 38.572 38.000 0.221 0.000 1.423 197 I HN 0.404 nan 8.210 nan 0.000 0.493 198 K N 3.692 124.159 120.400 0.112 0.000 2.243 198 K HA 0.061 4.381 4.320 0.001 0.000 0.201 198 K C 0.496 177.103 176.600 0.011 0.000 1.051 198 K CA 0.517 56.843 56.287 0.066 0.000 0.970 198 K CB 0.213 32.742 32.500 0.050 0.000 0.755 198 K HN 0.743 nan 8.250 nan 0.000 0.465 199 S N -0.061 115.635 115.700 -0.007 0.000 2.565 199 S HA 0.524 4.994 4.470 0.001 0.000 0.269 199 S C -1.121 173.412 174.600 -0.113 0.000 1.153 199 S CA -1.073 57.059 58.200 -0.114 0.000 0.835 199 S CB 1.629 64.758 63.200 -0.118 0.000 1.122 199 S HN 0.446 nan 8.310 nan 0.000 0.462 200 H N -1.588 117.326 119.070 -0.260 0.000 3.024 200 H HA 0.688 5.244 4.556 0.001 0.000 0.324 200 H C -1.596 173.501 175.328 -0.385 0.000 1.347 200 H CA -0.808 54.992 56.048 -0.415 0.000 1.182 200 H CB 0.083 29.373 29.762 -0.786 0.000 1.889 200 H HN 0.628 nan 8.280 nan 0.000 0.528 201 D N 0.294 120.557 120.400 -0.228 0.000 2.451 201 D HA 0.152 4.793 4.640 0.001 0.000 0.259 201 D C 1.084 177.314 176.300 -0.116 0.000 1.201 201 D CA -0.928 52.962 54.000 -0.183 0.000 1.028 201 D CB 1.079 41.808 40.800 -0.117 0.000 1.095 201 D HN 0.653 nan 8.370 nan 0.000 0.539 202 K N -0.813 119.541 120.400 -0.077 0.000 2.063 202 K HA -0.174 4.146 4.320 0.001 0.000 0.208 202 K C 0.649 177.271 176.600 0.037 0.000 1.048 202 K CA 1.769 58.048 56.287 -0.014 0.000 0.928 202 K CB -0.107 32.386 32.500 -0.012 0.000 0.713 202 K HN 0.611 nan 8.250 nan 0.000 0.442 203 D N -2.118 118.301 120.400 0.032 0.000 2.363 203 D HA -0.074 4.566 4.640 0.001 0.000 0.214 203 D C -0.429 175.988 176.300 0.194 0.000 1.093 203 D CA -0.255 53.809 54.000 0.106 0.000 0.837 203 D CB -0.175 40.646 40.800 0.035 0.000 0.948 203 D HN 0.259 nan 8.370 nan 0.000 0.507 204 Y N -0.464 119.785 120.300 -0.084 0.000 4.729 204 Y HA -0.313 4.237 4.550 0.001 0.000 0.239 204 Y C 1.847 177.679 175.900 -0.112 0.000 1.043 204 Y CA 0.476 58.464 58.100 -0.187 0.000 2.045 204 Y CB -2.538 35.747 38.460 -0.293 0.000 1.599 204 Y HN 0.001 nan 8.280 nan 0.000 0.655 205 S N -0.216 115.509 115.700 0.042 0.000 2.383 205 S HA -0.126 4.344 4.470 0.001 0.000 0.229 205 S C 0.782 175.392 174.600 0.015 0.000 1.030 205 S CA 1.437 59.662 58.200 0.041 0.000 1.002 205 S CB -0.091 63.118 63.200 0.017 0.000 0.829 205 S HN 0.467 nan 8.310 nan 0.000 0.467 206 N N 0.710 119.382 118.700 -0.045 0.000 2.354 206 N HA 0.471 5.212 4.740 0.001 0.000 0.287 206 N C -1.525 173.905 175.510 -0.132 0.000 1.016 206 N CA -0.122 52.887 53.050 -0.069 0.000 0.871 206 N CB 2.377 40.825 38.487 -0.065 0.000 1.299 206 N HN -0.081 nan 8.380 nan 0.000 0.482 207 V N 2.253 122.085 119.914 -0.137 0.000 2.638 207 V HA 0.342 4.463 4.120 0.001 0.000 0.306 207 V C -0.203 175.843 176.094 -0.079 0.000 1.052 207 V CA -0.969 61.230 62.300 -0.168 0.000 0.885 207 V CB 2.371 33.968 31.823 -0.375 0.000 0.999 207 V HN 0.627 nan 8.190 nan 0.000 0.424 208 N N 4.026 122.701 118.700 -0.042 0.000 2.424 208 N HA 0.502 5.242 4.740 0.001 0.000 0.271 208 N C -1.677 173.865 175.510 0.054 0.000 0.985 208 N CA -0.406 52.643 53.050 -0.002 0.000 0.921 208 N CB 1.878 40.359 38.487 -0.010 0.000 1.149 208 N HN 0.544 nan 8.380 nan 0.000 0.492 209 L N 3.758 125.031 121.223 0.082 0.000 2.362 209 L HA 0.446 4.786 4.340 0.001 0.000 0.275 209 L C -1.189 175.783 176.870 0.170 0.000 0.998 209 L CA -0.557 54.370 54.840 0.145 0.000 0.820 209 L CB 1.402 43.566 42.059 0.176 0.000 1.270 209 L HN 0.684 nan 8.230 nan 0.000 0.415 210 H N 2.948 122.068 119.070 0.085 0.000 2.572 210 H HA 0.668 5.225 4.556 0.001 0.000 0.359 210 H C -1.482 173.902 175.328 0.094 0.000 1.134 210 H CA -0.402 55.693 56.048 0.079 0.000 1.187 210 H CB 1.555 31.371 29.762 0.090 0.000 1.597 210 H HN 0.733 nan 8.280 nan 0.000 0.524 211 E N 2.846 122.716 120.200 -0.549 0.000 2.340 211 E HA 0.268 4.619 4.350 0.001 0.000 0.273 211 E C -1.552 174.824 176.600 -0.373 0.000 0.891 211 E CA -1.032 55.160 56.400 -0.346 0.000 0.757 211 E CB 1.594 31.220 29.700 -0.123 0.000 1.231 211 E HN 0.878 nan 8.360 nan 0.000 0.439 212 H N 0.202 119.197 119.070 -0.125 0.000 2.806 212 H HA 0.848 5.404 4.556 0.001 0.000 0.367 212 H C -1.665 173.722 175.328 0.100 0.000 1.136 212 H CA -0.823 55.233 56.048 0.013 0.000 1.178 212 H CB 1.900 31.729 29.762 0.112 0.000 1.718 212 H HN 0.478 nan 8.280 nan 0.000 0.540 213 A N 2.530 125.431 122.820 0.136 0.000 2.486 213 A HA 0.666 4.987 4.320 0.001 0.000 0.300 213 A C -1.462 176.194 177.584 0.119 0.000 1.048 213 A CA -0.931 51.162 52.037 0.093 0.000 0.696 213 A CB 1.655 20.687 19.000 0.054 0.000 1.278 213 A HN 0.762 nan 8.150 nan 0.000 0.405 214 E N 0.590 120.848 120.200 0.097 0.000 2.278 214 E HA 0.597 4.947 4.350 0.001 0.000 0.272 214 E C -0.365 176.245 176.600 0.018 0.000 0.890 214 E CA -0.345 56.100 56.400 0.075 0.000 0.770 214 E CB 2.015 31.796 29.700 0.134 0.000 1.212 214 E HN 1.008 nan 8.360 nan 0.000 0.415 215 A N 2.875 125.577 122.820 -0.196 0.000 2.371 215 A HA 0.647 4.967 4.320 0.001 0.000 0.257 215 A C -0.569 177.005 177.584 -0.016 0.000 1.089 215 A CA -0.108 51.745 52.037 -0.307 0.000 0.794 215 A CB -0.100 18.250 19.000 -1.084 0.000 1.029 215 A HN 0.819 nan 8.150 nan 0.000 0.488 216 H N -2.006 117.101 119.070 0.063 0.000 3.008 216 H HA 0.632 5.188 4.556 0.001 0.000 0.354 216 H C 0.070 175.571 175.328 0.288 0.000 1.252 216 H CA -0.188 55.936 56.048 0.127 0.000 1.117 216 H CB 1.027 30.845 29.762 0.094 0.000 1.857 216 H HN 0.210 nan 8.280 nan 0.000 0.547 217 S N -0.139 115.778 115.700 0.362 0.000 2.483 217 S HA 0.096 4.566 4.470 0.001 0.000 0.221 217 S C 0.227 175.113 174.600 0.476 0.000 1.030 217 S CA 0.131 58.546 58.200 0.358 0.000 0.925 217 S CB 0.092 63.428 63.200 0.226 0.000 0.795 217 S HN 0.574 nan 8.310 nan 0.000 0.511 218 E N 0.000 120.447 120.200 0.411 0.000 2.725 218 E HA 0.000 4.350 4.350 0.001 0.000 0.291 218 E CA 0.000 56.537 56.400 0.229 0.000 0.976 218 E CB 0.000 29.776 29.700 0.126 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440