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 1pma_1_2 DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.735 174.700 0.059 0.000 1.109 1 T CA 0.000 62.131 62.100 0.051 0.000 1.349 1 T CB 0.000 68.895 68.868 0.044 0.000 0.612 2 T N 7.317 121.902 114.554 0.052 0.000 2.952 2 T HA 0.733 nan 4.350 nan 0.000 0.305 2 T C -2.538 172.183 174.700 0.035 0.000 1.064 2 T CA -1.437 60.697 62.100 0.056 0.000 1.008 2 T CB 2.553 71.467 68.868 0.078 0.000 1.078 2 T HN 0.259 8.844 8.240 0.041 -0.321 0.459 3 T N 2.665 117.239 114.554 0.032 0.000 2.896 3 T HA 1.009 nan 4.350 nan 0.000 0.297 3 T C -2.755 171.948 174.700 0.004 0.000 1.108 3 T CA -2.412 59.698 62.100 0.017 0.000 1.004 3 T CB 3.679 72.564 68.868 0.028 0.000 1.159 3 T HN 0.517 8.783 8.240 0.043 0.000 0.499 4 V N 0.363 120.271 119.914 -0.011 0.000 2.969 4 V HA 0.821 nan 4.120 nan 0.000 0.304 4 V C -2.497 173.580 176.094 -0.028 0.000 1.192 4 V CA -1.708 60.571 62.300 -0.035 0.000 0.962 4 V CB 4.084 35.866 31.823 -0.069 0.000 1.045 4 V HN 0.903 9.087 8.190 -0.010 0.000 0.428 5 G N 5.665 114.448 108.800 -0.028 0.000 2.495 5 G HA2 1.028 nan 3.960 nan 0.000 0.318 5 G HA3 1.028 nan 3.960 nan 0.000 0.318 5 G C -3.316 171.565 174.900 -0.033 0.000 1.257 5 G CA -1.825 43.264 45.100 -0.018 0.000 0.962 5 G HN 0.563 8.832 8.290 -0.036 0.000 0.483 6 I N 1.715 122.264 120.570 -0.035 0.000 2.692 6 I HA 0.708 nan 4.170 nan 0.000 0.293 6 I C -2.509 173.598 176.117 -0.016 0.000 1.200 6 I CA -1.512 59.758 61.300 -0.050 0.000 1.036 6 I CB 3.801 41.743 38.000 -0.097 0.000 1.258 6 I HN 0.682 8.876 8.210 -0.027 0.000 0.421 7 T N 9.103 123.655 114.554 -0.003 0.000 2.859 7 T HA 0.961 nan 4.350 nan 0.000 0.281 7 T C -1.726 173.046 174.700 0.121 0.000 1.005 7 T CA -0.450 61.667 62.100 0.027 0.000 1.025 7 T CB 0.850 69.714 68.868 -0.007 0.000 0.977 7 T HN 0.467 8.688 8.240 -0.031 0.000 0.458 8 L N 0.643 121.910 121.223 0.073 0.000 2.592 8 L HA 0.690 nan 4.340 nan 0.000 0.258 8 L C -0.661 176.219 176.870 0.017 0.000 0.926 8 L CA -0.785 54.103 54.840 0.079 0.000 0.885 8 L CB 1.909 44.021 42.059 0.088 0.000 1.380 8 L HN 0.366 8.611 8.230 0.026 0.000 0.415 9 K N 6.157 126.560 120.400 0.006 0.000 3.999 9 K HA -0.510 nan 4.320 nan 0.000 0.269 9 K C -0.521 176.062 176.600 -0.030 0.000 0.686 9 K CA 2.319 58.597 56.287 -0.015 0.000 1.053 9 K CB -0.548 31.940 32.500 -0.019 0.000 0.744 9 K HN 0.857 9.117 8.250 0.017 0.000 0.793 10 D N -1.124 119.258 120.400 -0.030 0.000 2.696 10 D HA 0.202 nan 4.640 nan 0.000 0.269 10 D C -2.019 174.258 176.300 -0.038 0.000 1.319 10 D CA -0.242 53.734 54.000 -0.041 0.000 0.826 10 D CB -0.013 40.765 40.800 -0.037 0.000 1.086 10 D HN -0.028 8.328 8.370 -0.023 0.000 0.481 11 A N -2.244 120.557 122.820 -0.031 0.000 2.601 11 A HA 0.782 nan 4.320 nan 0.000 0.291 11 A C -3.303 174.271 177.584 -0.017 0.000 1.075 11 A CA -0.334 51.689 52.037 -0.023 0.000 0.671 11 A CB 3.613 22.602 19.000 -0.018 0.000 1.277 11 A HN 0.241 8.374 8.150 -0.028 0.000 0.417 12 V N -0.695 119.213 119.914 -0.011 0.000 2.638 12 V HA 0.946 nan 4.120 nan 0.000 0.306 12 V C -2.459 173.626 176.094 -0.015 0.000 1.052 12 V CA -2.258 60.039 62.300 -0.005 0.000 0.885 12 V CB 3.085 34.913 31.823 0.009 0.000 0.999 12 V HN 0.249 8.435 8.190 -0.007 0.000 0.424 13 I N 8.613 129.171 120.570 -0.020 0.000 2.493 13 I HA 0.864 nan 4.170 nan 0.000 0.298 13 I C -1.480 174.616 176.117 -0.036 0.000 0.998 13 I CA -1.110 60.165 61.300 -0.041 0.000 1.137 13 I CB 2.988 40.965 38.000 -0.038 0.000 1.310 13 I HN 0.631 8.833 8.210 -0.013 0.000 0.445 14 M N 3.873 123.443 119.600 -0.049 0.000 2.378 14 M HA 0.768 nan 4.480 nan 0.000 0.289 14 M C -2.433 173.842 176.300 -0.042 0.000 1.136 14 M CA -0.718 54.566 55.300 -0.028 0.000 0.917 14 M CB 4.391 36.998 32.600 0.012 0.000 1.669 14 M HN 0.731 8.973 8.290 -0.079 0.000 0.461 15 A N 1.277 124.076 122.820 -0.034 0.000 2.587 15 A HA 0.970 nan 4.320 nan 0.000 0.293 15 A C -2.660 174.907 177.584 -0.030 0.000 1.087 15 A CA -0.913 51.100 52.037 -0.040 0.000 0.692 15 A CB 3.889 22.863 19.000 -0.044 0.000 1.291 15 A HN 0.800 8.934 8.150 -0.027 0.000 0.407 16 T N -3.644 110.889 114.554 -0.035 0.000 2.821 16 T HA 0.780 nan 4.350 nan 0.000 0.306 16 T C -1.527 173.156 174.700 -0.027 0.000 1.313 16 T CA -1.409 60.675 62.100 -0.026 0.000 1.012 16 T CB 3.222 72.069 68.868 -0.035 0.000 1.298 16 T HN 0.204 8.418 8.240 -0.044 0.000 0.502 17 E N 1.730 121.922 120.200 -0.013 0.000 3.262 17 E HA 0.763 nan 4.350 nan 0.000 0.257 17 E C -0.268 176.322 176.600 -0.015 0.000 1.195 17 E CA -1.600 54.794 56.400 -0.011 0.000 1.160 17 E CB 1.783 31.485 29.700 0.003 0.000 1.416 17 E HN -0.240 8.119 8.360 -0.003 0.000 0.630 18 R N -5.288 115.207 120.500 -0.007 0.000 2.522 18 R HA 0.257 nan 4.340 nan 0.000 0.373 18 R C -0.922 175.385 176.300 0.012 0.000 1.062 18 R CA -0.896 55.200 56.100 -0.007 0.000 1.167 18 R CB 0.864 31.148 30.300 -0.026 0.000 1.378 18 R HN 0.285 8.554 8.270 -0.001 0.000 0.662 19 R N 1.980 122.492 120.500 0.020 0.000 2.265 19 R HA 0.632 nan 4.340 nan 0.000 0.319 19 R C -2.200 174.121 176.300 0.035 0.000 1.006 19 R CA -0.335 55.783 56.100 0.030 0.000 0.880 19 R CB 2.257 32.573 30.300 0.027 0.000 1.077 19 R HN -0.262 8.301 8.270 0.019 -0.282 0.454 20 V N 5.067 125.009 119.914 0.047 0.000 2.409 20 V HA 0.642 nan 4.120 nan 0.000 0.291 20 V C -2.848 173.252 176.094 0.010 0.000 1.020 20 V CA -2.018 60.310 62.300 0.047 0.000 0.848 20 V CB 2.818 34.689 31.823 0.079 0.000 0.990 20 V HN 0.597 8.823 8.190 0.060 0.000 0.430 21 T N 7.588 122.138 114.554 -0.006 0.000 2.907 21 T HA 0.678 nan 4.350 nan 0.000 0.290 21 T C -1.534 173.135 174.700 -0.051 0.000 1.066 21 T CA -1.821 60.250 62.100 -0.048 0.000 1.012 21 T CB 2.005 70.874 68.868 0.001 0.000 1.184 21 T HN 0.224 8.472 8.240 0.012 0.000 0.522 22 M N 5.536 125.088 119.600 -0.080 0.000 2.065 22 M HA 0.291 nan 4.480 nan 0.000 0.308 22 M C -0.857 175.471 176.300 0.046 0.000 0.939 22 M CA -0.445 54.833 55.300 -0.036 0.000 0.890 22 M CB -0.274 32.263 32.600 -0.105 0.000 1.383 22 M HN 0.542 8.650 8.290 -0.113 0.114 0.381 23 E N 2.900 123.128 120.200 0.047 0.000 2.967 23 E HA -0.574 nan 4.350 nan 0.000 0.371 23 E C 0.057 176.703 176.600 0.076 0.000 1.444 23 E CA 2.532 58.970 56.400 0.062 0.000 1.223 23 E CB -1.720 28.023 29.700 0.072 0.000 1.674 23 E HN 0.819 9.198 8.360 0.032 0.000 0.528 24 N N 1.070 119.831 118.700 0.101 0.000 2.356 24 N HA -0.027 nan 4.740 nan 0.000 0.178 24 N C -0.048 175.567 175.510 0.173 0.000 1.075 24 N CA 0.548 53.660 53.050 0.103 0.000 0.889 24 N CB 0.584 39.116 38.487 0.074 0.000 0.999 24 N HN 0.072 8.519 8.380 0.112 0.000 0.464 25 F N 4.244 124.191 119.950 -0.005 0.000 2.512 25 F HA 0.028 nan 4.527 nan 0.000 0.350 25 F C -1.585 174.200 175.800 -0.025 0.000 1.212 25 F CA -2.587 55.403 58.000 -0.017 0.000 1.099 25 F CB -0.843 38.144 39.000 -0.022 0.000 1.238 25 F HN -0.542 7.884 8.300 0.268 0.035 0.600 26 I N 8.430 129.182 120.570 0.304 0.000 2.372 26 I HA -0.053 nan 4.170 nan 0.000 0.298 26 I C -1.509 174.537 176.117 -0.119 0.000 1.137 26 I CA -0.145 61.185 61.300 0.050 0.000 1.314 26 I CB -0.530 37.517 38.000 0.079 0.000 1.444 26 I HN -0.024 8.420 8.210 0.389 0.000 0.541 27 M N 7.450 126.729 119.600 -0.534 0.000 2.435 27 M HA -0.066 nan 4.480 nan 0.000 0.265 27 M C -0.358 175.511 176.300 -0.718 0.000 1.104 27 M CA 1.217 56.007 55.300 -0.849 0.000 1.140 27 M CB 1.154 32.997 32.600 -1.261 0.000 1.372 27 M HN -0.105 7.908 8.290 -0.461 0.000 0.456 28 H N -2.035 116.961 119.070 -0.123 0.000 2.744 28 H HA 0.372 nan 4.556 nan 0.000 0.339 28 H C -0.918 174.393 175.328 -0.029 0.000 1.004 28 H CA -0.678 55.335 56.048 -0.059 0.000 1.257 28 H CB 1.993 31.721 29.762 -0.056 0.000 1.552 28 H HN -0.115 8.058 8.280 -0.179 0.000 0.522 29 K N 3.183 123.640 120.400 0.094 0.000 2.314 29 K HA -0.059 nan 4.320 nan 0.000 0.198 29 K C -0.739 175.890 176.600 0.049 0.000 1.045 29 K CA 2.133 58.454 56.287 0.057 0.000 0.988 29 K CB 0.735 33.261 32.500 0.043 0.000 0.783 29 K HN 0.487 8.796 8.250 0.099 0.000 0.484 30 N N -2.741 115.994 118.700 0.058 0.000 2.841 30 N HA 0.205 nan 4.740 nan 0.000 0.257 30 N C -0.775 174.742 175.510 0.011 0.000 1.396 30 N CA -0.337 52.729 53.050 0.026 0.000 0.823 30 N CB 0.640 39.138 38.487 0.018 0.000 1.162 30 N HN -0.653 7.779 8.380 0.087 0.000 0.503 31 G N 0.638 109.444 108.800 0.009 0.000 2.502 31 G HA2 0.134 nan 3.960 nan 0.000 0.305 31 G HA3 0.134 nan 3.960 nan 0.000 0.305 31 G C -2.126 172.754 174.900 -0.033 0.000 1.190 31 G CA -0.699 44.397 45.100 -0.006 0.000 0.933 31 G HN 0.416 8.610 8.290 0.017 0.106 0.503 32 K N -0.873 119.501 120.400 -0.043 0.000 2.292 32 K HA 0.202 nan 4.320 nan 0.000 0.257 32 K C -0.836 175.615 176.600 -0.248 0.000 0.940 32 K CA -0.973 55.208 56.287 -0.176 0.000 0.811 32 K CB 1.351 33.728 32.500 -0.205 0.000 1.120 32 K HN -0.122 8.134 8.250 0.010 0.000 0.428 33 K N 2.657 122.842 120.400 -0.359 0.000 2.481 33 K HA 0.111 nan 4.320 nan 0.000 0.210 33 K C -1.858 174.506 176.600 -0.394 0.000 1.161 33 K CA 0.162 56.306 56.287 -0.238 0.000 1.023 33 K CB 1.615 34.080 32.500 -0.059 0.000 0.971 33 K HN 0.578 8.634 8.250 -0.323 0.000 0.577 34 L N -0.387 120.468 121.223 -0.612 0.000 2.296 34 L HA 0.465 nan 4.340 nan 0.000 0.286 34 L C -1.443 175.080 176.870 -0.579 0.000 1.023 34 L CA -0.555 54.062 54.840 -0.372 0.000 0.812 34 L CB 1.440 43.408 42.059 -0.152 0.000 1.223 34 L HN -0.610 7.227 8.230 -0.656 0.000 0.421 35 F N 5.560 125.561 119.950 0.086 0.000 2.565 35 F HA 0.333 nan 4.527 nan 0.000 0.313 35 F C -1.603 174.160 175.800 -0.061 0.000 1.091 35 F CA -1.304 56.711 58.000 0.024 0.000 0.915 35 F CB 3.952 42.938 39.000 -0.023 0.000 1.208 35 F HN 0.675 9.102 8.300 0.211 0.000 0.453 36 Q N 2.899 122.607 119.800 -0.153 0.000 2.288 36 Q HA 0.329 nan 4.340 nan 0.000 0.254 36 Q C -1.202 174.632 176.000 -0.277 0.000 0.932 36 Q CA 0.319 55.666 55.803 -0.759 0.000 0.902 36 Q CB 0.906 28.825 28.738 -1.366 0.000 1.203 36 Q HN 0.279 8.521 8.270 -0.048 0.000 0.415 37 I N 5.617 126.065 120.570 -0.204 0.000 4.187 37 I HA 0.090 nan 4.170 nan 0.000 0.326 37 I C -1.609 174.443 176.117 -0.108 0.000 1.302 37 I CA -0.065 61.172 61.300 -0.105 0.000 1.196 37 I CB 1.594 39.569 38.000 -0.042 0.000 1.095 37 I HN 1.010 8.967 8.210 -0.229 0.116 0.411 38 D N -2.961 117.358 120.400 -0.134 0.000 2.728 38 D HA 0.125 nan 4.640 nan 0.000 0.249 38 D C -0.055 176.167 176.300 -0.130 0.000 1.225 38 D CA -0.243 53.694 54.000 -0.104 0.000 0.748 38 D CB 2.540 43.309 40.800 -0.051 0.000 1.326 38 D HN -0.651 7.608 8.370 -0.185 0.000 0.426 39 T N -1.819 112.629 114.554 -0.178 0.000 2.684 39 T HA -0.302 nan 4.350 nan 0.000 0.267 39 T C 0.464 174.986 174.700 -0.297 0.000 1.032 39 T CA 2.892 64.800 62.100 -0.319 0.000 1.155 39 T CB -0.236 68.299 68.868 -0.554 0.000 0.857 39 T HN 0.412 8.558 8.240 -0.156 0.000 0.457 40 Y N -1.614 118.724 120.300 0.063 0.000 2.734 40 Y HA 0.435 nan 4.550 nan 0.000 0.278 40 Y C -1.988 173.982 175.900 0.118 0.000 1.108 40 Y CA -2.548 55.612 58.100 0.100 0.000 1.211 40 Y CB -0.519 37.989 38.460 0.080 0.000 1.182 40 Y HN -0.687 7.571 8.280 -0.011 0.015 0.547 41 T N -0.216 114.467 114.554 0.216 0.000 3.012 41 T HA 0.597 nan 4.350 nan 0.000 0.330 41 T C -2.208 172.572 174.700 0.132 0.000 1.321 41 T CA -1.015 61.198 62.100 0.188 0.000 1.067 41 T CB 2.877 71.825 68.868 0.132 0.000 1.235 41 T HN 0.385 8.547 8.240 0.123 0.151 0.479 42 G N 3.529 112.466 108.800 0.228 0.000 2.658 42 G HA2 1.056 nan 3.960 nan 0.000 0.292 42 G HA3 1.056 nan 3.960 nan 0.000 0.292 42 G C -3.460 171.554 174.900 0.190 0.000 1.320 42 G CA -1.499 43.745 45.100 0.240 0.000 0.933 42 G HN 0.275 8.707 8.290 0.237 0.000 0.476 43 M N -0.975 118.743 119.600 0.196 0.000 2.371 43 M HA 0.634 nan 4.480 nan 0.000 0.287 43 M C -2.529 173.898 176.300 0.210 0.000 1.149 43 M CA -0.650 54.753 55.300 0.171 0.000 0.929 43 M CB 4.642 37.316 32.600 0.125 0.000 1.683 43 M HN 0.825 9.254 8.290 0.232 0.000 0.470 44 T N 2.411 117.058 114.554 0.155 0.000 2.797 44 T HA 0.797 nan 4.350 nan 0.000 0.279 44 T C -1.672 173.112 174.700 0.140 0.000 0.991 44 T CA -2.242 59.938 62.100 0.134 0.000 0.979 44 T CB 1.510 70.423 68.868 0.076 0.000 0.943 44 T HN 0.924 9.131 8.240 0.128 0.111 0.444 45 I N 6.844 127.520 120.570 0.177 0.000 2.488 45 I HA 0.641 nan 4.170 nan 0.000 0.299 45 I C -1.873 174.302 176.117 0.097 0.000 0.984 45 I CA -1.242 60.147 61.300 0.149 0.000 1.250 45 I CB 2.632 40.778 38.000 0.242 0.000 1.389 45 I HN 0.361 8.689 8.210 0.197 0.000 0.488 46 A N 4.609 127.472 122.820 0.070 0.000 2.518 46 A HA 0.272 nan 4.320 nan 0.000 0.295 46 A C -2.247 175.365 177.584 0.047 0.000 1.052 46 A CA 0.154 52.225 52.037 0.057 0.000 0.824 46 A CB 2.228 21.261 19.000 0.055 0.000 1.325 46 A HN -0.009 8.177 8.150 0.060 0.000 0.394 47 G N 1.222 110.049 108.800 0.044 0.000 2.295 47 G HA2 -0.056 nan 3.960 nan 0.000 0.155 47 G HA3 -0.056 nan 3.960 nan 0.000 0.155 47 G C -2.243 172.680 174.900 0.037 0.000 1.307 47 G CA 0.255 45.379 45.100 0.039 0.000 1.140 47 G HN -0.263 8.055 8.290 0.046 0.000 0.470 48 L N 3.802 125.047 121.223 0.037 0.000 2.369 48 L HA 0.351 nan 4.340 nan 0.000 0.279 48 L C 1.251 178.137 176.870 0.027 0.000 1.108 48 L CA -1.023 53.836 54.840 0.033 0.000 0.852 48 L CB 0.644 42.724 42.059 0.036 0.000 1.169 48 L HN -0.196 8.058 8.230 0.041 0.000 0.452 49 V N 5.949 125.877 119.914 0.023 0.000 2.222 49 V HA -0.502 nan 4.120 nan 0.000 0.252 49 V C 1.762 177.854 176.094 -0.004 0.000 1.060 49 V CA 3.443 65.753 62.300 0.015 0.000 1.027 49 V CB -2.140 29.691 31.823 0.012 0.000 0.644 49 V HN 0.578 8.783 8.190 0.026 0.000 0.448 50 G N -1.382 107.417 108.800 -0.002 0.000 2.631 50 G HA2 -0.432 nan 3.960 nan 0.000 0.219 50 G HA3 -0.432 nan 3.960 nan 0.000 0.219 50 G C 0.973 175.860 174.900 -0.020 0.000 1.214 50 G CA 2.800 47.893 45.100 -0.012 0.000 0.785 50 G HN 0.333 8.627 8.290 0.006 0.000 0.596 51 D N 2.658 123.073 120.400 0.025 0.000 2.123 51 D HA -0.320 nan 4.640 nan 0.000 0.196 51 D C 2.061 178.316 176.300 -0.075 0.000 0.992 51 D CA 3.000 57.042 54.000 0.071 0.000 0.833 51 D CB -0.700 40.216 40.800 0.193 0.000 0.954 51 D HN -0.333 8.059 8.370 0.037 0.000 0.455 52 A N -0.256 122.531 122.820 -0.055 0.000 1.865 52 A HA -0.396 nan 4.320 nan 0.000 0.217 52 A C 2.205 179.687 177.584 -0.169 0.000 1.191 52 A CA 3.131 55.115 52.037 -0.087 0.000 0.623 52 A CB -0.710 18.284 19.000 -0.010 0.000 0.826 52 A HN 0.106 8.189 8.150 -0.011 0.061 0.444 53 Q N -1.694 118.016 119.800 -0.150 0.000 1.975 53 Q HA -0.432 nan 4.340 nan 0.000 0.205 53 Q C 2.321 178.153 176.000 -0.280 0.000 0.990 53 Q CA 3.304 58.977 55.803 -0.217 0.000 0.845 53 Q CB -0.089 28.566 28.738 -0.139 0.000 0.913 53 Q HN 0.120 8.227 8.270 -0.093 0.108 0.420 54 V N 0.687 120.437 119.914 -0.273 0.000 2.370 54 V HA -0.392 nan 4.120 nan 0.000 0.252 54 V C 1.547 177.253 176.094 -0.647 0.000 1.068 54 V CA 3.700 65.746 62.300 -0.423 0.000 1.061 54 V CB -0.512 31.074 31.823 -0.396 0.000 0.656 54 V HN -0.273 7.797 8.190 -0.201 0.000 0.455 55 L N -1.726 119.155 121.223 -0.571 0.000 2.083 55 L HA -0.208 nan 4.340 nan 0.000 0.209 55 L C 1.810 178.476 176.870 -0.340 0.000 1.083 55 L CA 3.246 57.751 54.840 -0.557 0.000 0.752 55 L CB -0.643 41.099 42.059 -0.527 0.000 0.899 55 L HN -0.342 7.603 8.230 -0.462 0.008 0.433 56 V N -0.314 119.403 119.914 -0.328 0.000 2.343 56 V HA -0.518 nan 4.120 nan 0.000 0.247 56 V C 1.929 177.885 176.094 -0.230 0.000 1.051 56 V CA 3.660 65.771 62.300 -0.315 0.000 1.036 56 V CB -0.603 30.879 31.823 -0.569 0.000 0.654 56 V HN -0.157 7.731 8.190 -0.351 0.091 0.451 57 R N -0.475 119.900 120.500 -0.208 0.000 2.070 57 R HA -0.416 nan 4.340 nan 0.000 0.233 57 R C 2.159 178.504 176.300 0.075 0.000 1.137 57 R CA 4.089 60.144 56.100 -0.075 0.000 0.945 57 R CB -0.302 29.977 30.300 -0.035 0.000 0.845 57 R HN -0.367 7.738 8.270 -0.274 0.000 0.430 58 Y N -0.819 119.407 120.300 -0.124 0.000 2.053 58 Y HA -0.362 nan 4.550 nan 0.000 0.277 58 Y C 2.587 178.428 175.900 -0.098 0.000 1.159 58 Y CA 1.491 59.532 58.100 -0.099 0.000 1.125 58 Y CB -0.838 37.557 38.460 -0.108 0.000 0.969 58 Y HN -0.083 8.225 8.280 0.047 0.000 0.492 59 M N -1.653 117.983 119.600 0.060 0.000 2.106 59 M HA -0.484 nan 4.480 nan 0.000 0.259 59 M C 2.244 178.525 176.300 -0.032 0.000 1.068 59 M CA 1.885 57.174 55.300 -0.017 0.000 1.100 59 M CB -0.790 31.771 32.600 -0.064 0.000 1.351 59 M HN -0.080 8.229 8.290 0.030 0.000 0.404 60 K N -0.920 119.456 120.400 -0.040 0.000 1.973 60 K HA -0.390 nan 4.320 nan 0.000 0.212 60 K C 1.964 178.547 176.600 -0.028 0.000 1.047 60 K CA 3.557 59.815 56.287 -0.048 0.000 0.937 60 K CB 0.028 32.489 32.500 -0.064 0.000 0.721 60 K HN -0.019 8.118 8.250 -0.050 0.083 0.440 61 A N -1.709 121.104 122.820 -0.013 0.000 1.883 61 A HA -0.282 nan 4.320 nan 0.000 0.217 61 A C 2.072 179.651 177.584 -0.009 0.000 1.186 61 A CA 3.256 55.285 52.037 -0.013 0.000 0.624 61 A CB -0.929 18.062 19.000 -0.016 0.000 0.822 61 A HN 0.055 8.205 8.150 -0.001 0.000 0.444 62 E N -1.183 119.010 120.200 -0.011 0.000 2.097 62 E HA -0.310 nan 4.350 nan 0.000 0.196 62 E C 2.365 178.978 176.600 0.022 0.000 1.000 62 E CA 2.698 59.097 56.400 -0.002 0.000 0.804 62 E CB -0.255 29.437 29.700 -0.013 0.000 0.740 62 E HN -0.071 8.283 8.360 -0.009 0.000 0.454 63 L N -1.328 119.889 121.223 -0.010 0.000 2.044 63 L HA -0.274 nan 4.340 nan 0.000 0.205 63 L C 1.881 178.775 176.870 0.039 0.000 1.075 63 L CA 3.161 57.987 54.840 -0.023 0.000 0.747 63 L CB -0.273 41.748 42.059 -0.062 0.000 0.903 63 L HN -0.415 7.798 8.230 -0.024 0.003 0.435 64 E N 0.090 120.301 120.200 0.018 0.000 2.058 64 E HA -0.415 nan 4.350 nan 0.000 0.194 64 E C 2.480 179.110 176.600 0.050 0.000 0.997 64 E CA 3.429 59.843 56.400 0.023 0.000 0.801 64 E CB 0.063 29.762 29.700 -0.002 0.000 0.746 64 E HN -0.485 7.874 8.360 -0.003 0.000 0.450 65 L N -0.572 120.679 121.223 0.048 0.000 1.989 65 L HA -0.405 nan 4.340 nan 0.000 0.211 65 L C 1.313 178.233 176.870 0.083 0.000 1.071 65 L CA 3.400 58.267 54.840 0.044 0.000 0.749 65 L CB -0.431 41.645 42.059 0.028 0.000 0.890 65 L HN 0.142 8.393 8.230 0.034 0.000 0.431 66 Y N -1.043 119.243 120.300 -0.023 0.000 2.114 66 Y HA -0.574 nan 4.550 nan 0.000 0.282 66 Y C 1.622 177.516 175.900 -0.012 0.000 1.165 66 Y CA 3.623 61.713 58.100 -0.018 0.000 1.148 66 Y CB -0.301 38.149 38.460 -0.017 0.000 0.972 66 Y HN -0.501 7.910 8.280 0.218 0.000 0.504 67 R N -1.328 119.365 120.500 0.320 0.000 2.091 67 R HA -0.422 nan 4.340 nan 0.000 0.238 67 R C 2.607 178.946 176.300 0.066 0.000 1.136 67 R CA 3.504 59.726 56.100 0.204 0.000 0.959 67 R CB -0.248 30.129 30.300 0.129 0.000 0.856 67 R HN -0.171 8.275 8.270 0.293 0.000 0.437 68 L N -1.837 119.407 121.223 0.034 0.000 2.005 68 L HA -0.249 nan 4.340 nan 0.000 0.207 68 L C 2.794 179.643 176.870 -0.035 0.000 1.072 68 L CA 2.837 57.677 54.840 -0.001 0.000 0.744 68 L CB -0.564 41.494 42.059 -0.002 0.000 0.895 68 L HN -0.333 7.928 8.230 0.052 0.000 0.433 69 Q N -1.808 117.952 119.800 -0.066 0.000 2.226 69 Q HA -0.275 nan 4.340 nan 0.000 0.204 69 Q C 1.933 177.839 176.000 -0.157 0.000 0.975 69 Q CA 2.634 58.371 55.803 -0.109 0.000 0.866 69 Q CB 0.166 28.825 28.738 -0.132 0.000 0.915 69 Q HN -0.303 7.938 8.270 -0.049 0.000 0.440 70 R N -4.362 116.010 120.500 -0.213 0.000 2.397 70 R HA 0.064 nan 4.340 nan 0.000 0.241 70 R C -0.326 175.925 176.300 -0.081 0.000 0.914 70 R CA -0.380 55.588 56.100 -0.219 0.000 1.071 70 R CB 0.850 30.864 30.300 -0.478 0.000 1.116 70 R HN -0.047 8.078 8.270 -0.217 0.015 0.524 71 R N -3.161 117.317 120.500 -0.037 0.000 4.000 71 R HA -0.358 nan 4.340 nan 0.000 0.348 71 R C -1.638 174.686 176.300 0.040 0.000 1.204 71 R CA 1.033 57.135 56.100 0.004 0.000 0.987 71 R CB -1.695 28.602 30.300 -0.005 0.000 1.446 71 R HN -0.362 7.771 8.270 -0.046 0.109 0.555 72 V N -3.869 116.089 119.914 0.074 0.000 3.147 72 V HA 0.215 nan 4.120 nan 0.000 0.306 72 V C -2.157 174.064 176.094 0.211 0.000 1.209 72 V CA -2.323 60.052 62.300 0.125 0.000 1.023 72 V CB 3.651 35.542 31.823 0.114 0.000 1.059 72 V HN -0.534 7.632 8.190 0.066 0.063 0.435 73 N N 2.871 121.683 118.700 0.187 0.000 2.530 73 N HA 0.104 nan 4.740 nan 0.000 0.273 73 N C -1.018 174.571 175.510 0.132 0.000 1.173 73 N CA 0.030 53.179 53.050 0.166 0.000 0.967 73 N CB 0.653 39.238 38.487 0.163 0.000 1.109 73 N HN 0.037 8.517 8.380 0.167 0.000 0.453 74 M N 2.249 121.795 119.600 -0.090 0.000 2.217 74 M HA 0.180 nan 4.480 nan 0.000 0.352 74 M C -1.816 174.400 176.300 -0.139 0.000 1.376 74 M CA -1.428 53.643 55.300 -0.383 0.000 1.107 74 M CB 0.529 32.605 32.600 -0.873 0.000 1.723 74 M HN 0.136 8.360 8.290 -0.111 0.000 0.461 75 P HA 0.016 nan 4.420 nan 0.000 0.268 75 P C -0.007 177.263 177.300 -0.050 0.000 1.208 75 P CA -0.463 62.631 63.100 -0.011 0.000 0.777 75 P CB 0.653 32.351 31.700 -0.004 0.000 0.875 76 I N 1.695 122.281 120.570 0.027 0.000 2.163 76 I HA -0.491 nan 4.170 nan 0.000 0.243 76 I C 1.839 177.837 176.117 -0.197 0.000 1.085 76 I CA 3.096 64.424 61.300 0.046 0.000 1.347 76 I CB -0.865 37.321 38.000 0.311 0.000 1.044 76 I HN -0.008 8.520 8.210 0.098 -0.259 0.408 77 E N 0.495 120.527 120.200 -0.279 0.000 2.160 77 E HA -0.453 nan 4.350 nan 0.000 0.195 77 E C 1.671 178.023 176.600 -0.413 0.000 0.991 77 E CA 3.600 59.678 56.400 -0.536 0.000 0.810 77 E CB -0.628 28.904 29.700 -0.281 0.000 0.742 77 E HN 0.124 8.376 8.360 -0.180 0.000 0.466 78 A N -0.837 121.832 122.820 -0.251 0.000 1.858 78 A HA -0.208 nan 4.320 nan 0.000 0.216 78 A C 1.725 179.172 177.584 -0.228 0.000 1.190 78 A CA 3.051 54.966 52.037 -0.202 0.000 0.617 78 A CB -0.931 17.970 19.000 -0.164 0.000 0.827 78 A HN -0.140 7.773 8.150 -0.198 0.118 0.443 79 V N -0.674 119.098 119.914 -0.236 0.000 2.287 79 V HA -0.493 nan 4.120 nan 0.000 0.248 79 V C 1.311 177.279 176.094 -0.209 0.000 1.053 79 V CA 3.216 65.396 62.300 -0.200 0.000 1.027 79 V CB -0.908 30.826 31.823 -0.148 0.000 0.646 79 V HN -0.228 7.828 8.190 -0.224 0.000 0.447 80 A N -2.052 120.574 122.820 -0.324 0.000 1.873 80 A HA -0.438 nan 4.320 nan 0.000 0.218 80 A C 1.968 179.387 177.584 -0.276 0.000 1.193 80 A CA 3.907 55.717 52.037 -0.380 0.000 0.629 80 A CB -0.945 17.510 19.000 -0.908 0.000 0.826 80 A HN 0.199 8.112 8.150 -0.395 0.000 0.447 81 T N 2.815 117.195 114.554 -0.291 0.000 2.684 81 T HA -0.352 nan 4.350 nan 0.000 0.267 81 T C 1.700 176.329 174.700 -0.120 0.000 1.036 81 T CA 4.620 66.610 62.100 -0.182 0.000 1.148 81 T CB -0.540 68.231 68.868 -0.163 0.000 0.863 81 T HN -0.026 7.886 8.240 -0.367 0.107 0.436 82 L N 1.635 122.788 121.223 -0.117 0.000 1.990 82 L HA -0.330 nan 4.340 nan 0.000 0.213 82 L C 1.275 178.109 176.870 -0.060 0.000 1.072 82 L CA 3.388 58.182 54.840 -0.077 0.000 0.755 82 L CB -0.431 41.577 42.059 -0.084 0.000 0.889 82 L HN 0.254 8.290 8.230 -0.146 0.107 0.432 83 L N -2.377 118.800 121.223 -0.077 0.000 2.046 83 L HA -0.383 nan 4.340 nan 0.000 0.208 83 L C 1.897 178.742 176.870 -0.042 0.000 1.077 83 L CA 2.555 57.360 54.840 -0.059 0.000 0.747 83 L CB -1.433 40.583 42.059 -0.071 0.000 0.896 83 L HN 0.147 8.315 8.230 -0.103 0.000 0.432 84 S N -0.410 115.256 115.700 -0.057 0.000 2.359 84 S HA -0.505 nan 4.470 nan 0.000 0.223 84 S C 1.987 176.573 174.600 -0.024 0.000 1.039 84 S CA 4.179 62.355 58.200 -0.041 0.000 1.042 84 S CB -0.256 62.909 63.200 -0.059 0.000 0.915 84 S HN 0.370 8.562 8.310 -0.084 0.068 0.439 85 N N 1.659 120.342 118.700 -0.027 0.000 2.061 85 N HA -0.413 nan 4.740 nan 0.000 0.193 85 N C 2.421 177.938 175.510 0.011 0.000 1.030 85 N CA 3.653 56.696 53.050 -0.012 0.000 0.856 85 N CB -0.038 38.441 38.487 -0.014 0.000 1.023 85 N HN -0.035 8.319 8.380 -0.042 0.000 0.424 86 M N -0.569 119.045 119.600 0.022 0.000 2.073 86 M HA -0.484 nan 4.480 nan 0.000 0.258 86 M C 2.020 178.384 176.300 0.106 0.000 1.070 86 M CA 4.158 59.498 55.300 0.067 0.000 1.103 86 M CB 0.087 32.726 32.600 0.065 0.000 1.321 86 M HN -0.398 7.894 8.290 0.004 0.000 0.405 87 L N -3.370 117.903 121.223 0.084 0.000 1.994 87 L HA -0.335 nan 4.340 nan 0.000 0.208 87 L C 2.492 179.392 176.870 0.050 0.000 1.071 87 L CA 2.846 57.754 54.840 0.113 0.000 0.745 87 L CB -0.684 41.417 42.059 0.070 0.000 0.892 87 L HN 0.016 8.272 8.230 0.042 0.000 0.431 88 N N -0.631 118.073 118.700 0.008 0.000 2.043 88 N HA -0.457 nan 4.740 nan 0.000 0.193 88 N C 2.015 177.501 175.510 -0.039 0.000 1.037 88 N CA 3.548 56.578 53.050 -0.034 0.000 0.851 88 N CB -0.022 38.443 38.487 -0.036 0.000 1.027 88 N HN 0.088 8.473 8.380 0.008 0.000 0.422 89 Q N -1.565 118.232 119.800 -0.005 0.000 2.389 89 Q HA -0.239 nan 4.340 nan 0.000 0.213 89 Q C 0.666 176.668 176.000 0.003 0.000 0.989 89 Q CA 2.695 58.501 55.803 0.005 0.000 0.891 89 Q CB 0.299 29.053 28.738 0.027 0.000 0.923 89 Q HN -0.215 8.060 8.270 0.008 0.000 0.455 90 V N -1.291 118.621 119.914 -0.004 0.000 2.909 90 V HA 0.355 nan 4.120 nan 0.000 0.362 90 V C 0.075 176.129 176.094 -0.066 0.000 1.356 90 V CA -1.493 60.792 62.300 -0.024 0.000 1.195 90 V CB -0.306 31.494 31.823 -0.039 0.000 1.256 90 V HN -0.321 7.691 8.190 0.008 0.182 0.567 91 K N 2.909 123.229 120.400 -0.133 0.000 2.160 91 K HA -0.295 nan 4.320 nan 0.000 0.206 91 K C 0.487 176.951 176.600 -0.226 0.000 1.047 91 K CA 2.978 59.128 56.287 -0.229 0.000 0.930 91 K CB -0.394 31.869 32.500 -0.395 0.000 0.720 91 K HN 0.467 8.485 8.250 -0.133 0.152 0.450 92 Y N -4.128 116.159 120.300 -0.021 0.000 2.529 92 Y HA -0.031 nan 4.550 nan 0.000 0.290 92 Y C -0.379 175.497 175.900 -0.039 0.000 1.177 92 Y CA 0.389 58.475 58.100 -0.025 0.000 1.305 92 Y CB 0.061 38.510 38.460 -0.019 0.000 1.047 92 Y HN -0.406 7.793 8.280 -0.082 0.031 0.522 93 M N -0.710 118.920 119.600 0.049 0.000 4.012 93 M HA 0.182 nan 4.480 nan 0.000 0.458 93 M C -2.655 173.576 176.300 -0.116 0.000 2.038 93 M CA -1.252 54.033 55.300 -0.025 0.000 0.479 93 M CB 2.290 34.870 32.600 -0.033 0.000 1.517 93 M HN -0.312 7.806 8.290 0.003 0.174 0.525 94 P HA 0.031 nan 4.420 nan 0.000 0.272 94 P C -1.647 175.575 177.300 -0.130 0.000 1.240 94 P CA -0.344 62.698 63.100 -0.096 0.000 0.791 94 P CB 0.642 32.326 31.700 -0.026 0.000 0.978 95 Y N -0.817 119.472 120.300 -0.019 0.000 2.477 95 Y HA 0.029 nan 4.550 nan 0.000 0.349 95 Y C 0.111 175.999 175.900 -0.021 0.000 0.977 95 Y CA -0.655 57.428 58.100 -0.028 0.000 1.214 95 Y CB 0.055 38.490 38.460 -0.041 0.000 1.124 95 Y HN 0.174 8.534 8.280 0.134 0.000 0.521 96 M N 6.272 125.936 119.600 0.107 0.000 2.922 96 M HA -0.055 nan 4.480 nan 0.000 0.294 96 M C -1.641 174.701 176.300 0.071 0.000 1.556 96 M CA 1.004 56.345 55.300 0.067 0.000 1.568 96 M CB -1.989 30.635 32.600 0.041 0.000 1.462 96 M HN 0.146 8.656 8.290 0.081 -0.172 0.489 97 V N 2.832 122.788 119.914 0.070 0.000 3.232 97 V HA 0.684 nan 4.120 nan 0.000 0.303 97 V C -2.957 173.160 176.094 0.039 0.000 1.311 97 V CA -1.890 60.439 62.300 0.048 0.000 1.061 97 V CB 4.919 36.761 31.823 0.033 0.000 1.085 97 V HN 0.049 8.271 8.190 0.075 0.012 0.447 98 Q N 0.806 120.627 119.800 0.035 0.000 2.275 98 Q HA 0.543 nan 4.340 nan 0.000 0.266 98 Q C -2.075 173.949 176.000 0.040 0.000 1.002 98 Q CA -0.890 54.935 55.803 0.037 0.000 0.761 98 Q CB 3.535 32.298 28.738 0.041 0.000 1.255 98 Q HN 0.450 8.742 8.270 0.036 0.000 0.446 99 L N 4.486 125.731 121.223 0.038 0.000 2.346 99 L HA 0.714 nan 4.340 nan 0.000 0.274 99 L C -2.117 174.792 176.870 0.065 0.000 1.007 99 L CA -1.275 53.592 54.840 0.044 0.000 0.818 99 L CB 3.164 45.235 42.059 0.020 0.000 1.284 99 L HN 0.283 8.534 8.230 0.036 0.000 0.424 100 L N 2.876 124.145 121.223 0.078 0.000 2.349 100 L HA 0.679 nan 4.340 nan 0.000 0.278 100 L C -2.540 174.395 176.870 0.110 0.000 0.996 100 L CA -0.865 54.029 54.840 0.091 0.000 0.825 100 L CB 2.888 44.992 42.059 0.074 0.000 1.243 100 L HN 0.041 8.319 8.230 0.079 0.000 0.412 101 V N 8.145 128.145 119.914 0.144 0.000 2.407 101 V HA 0.767 nan 4.120 nan 0.000 0.291 101 V C -2.131 174.091 176.094 0.214 0.000 1.018 101 V CA -2.476 59.923 62.300 0.165 0.000 0.842 101 V CB 3.201 35.109 31.823 0.142 0.000 0.996 101 V HN 0.369 8.660 8.190 0.168 0.000 0.426 102 G N 7.296 116.200 108.800 0.174 0.000 2.600 102 G HA2 0.905 nan 3.960 nan 0.000 0.303 102 G HA3 0.905 nan 3.960 nan 0.000 0.303 102 G C -2.537 172.476 174.900 0.189 0.000 1.253 102 G CA -1.792 43.405 45.100 0.162 0.000 0.974 102 G HN -0.008 8.380 8.290 0.164 0.000 0.483 103 G N -1.868 107.042 108.800 0.183 0.000 2.321 103 G HA2 0.511 nan 3.960 nan 0.000 0.296 103 G HA3 0.511 nan 3.960 nan 0.000 0.296 103 G C -3.502 171.491 174.900 0.155 0.000 1.287 103 G CA 0.693 45.909 45.100 0.193 0.000 0.846 103 G HN 0.229 8.615 8.290 0.161 0.000 0.508 104 I N -0.815 119.840 120.570 0.140 0.000 2.586 104 I HA 0.555 nan 4.170 nan 0.000 0.288 104 I C -2.511 173.619 176.117 0.021 0.000 1.147 104 I CA -1.910 59.417 61.300 0.045 0.000 1.047 104 I CB 2.286 40.262 38.000 -0.039 0.000 1.244 104 I HN -0.270 8.051 8.210 0.184 0.000 0.429 105 D N 7.193 127.637 120.400 0.073 0.000 3.180 105 D HA 0.063 nan 4.640 nan 0.000 0.226 105 D C 0.802 177.102 176.300 -0.001 0.000 1.252 105 D CA 0.545 54.577 54.000 0.053 0.000 1.287 105 D CB -0.509 40.376 40.800 0.141 0.000 0.919 105 D HN 0.350 8.794 8.370 0.124 0.000 0.186 106 T N -0.825 113.763 114.554 0.057 0.000 3.007 106 T HA -0.037 nan 4.350 nan 0.000 0.270 106 T C -0.187 174.503 174.700 -0.017 0.000 1.107 106 T CA 1.300 63.416 62.100 0.027 0.000 1.118 106 T CB -0.166 68.741 68.868 0.066 0.000 0.889 106 T HN 0.073 8.382 8.240 0.114 0.000 0.506 107 A N -0.244 122.543 122.820 -0.054 0.000 2.536 107 A HA 0.458 nan 4.320 nan 0.000 0.293 107 A C -3.600 173.772 177.584 -0.353 0.000 1.119 107 A CA -1.248 50.680 52.037 -0.181 0.000 0.654 107 A CB 0.668 19.556 19.000 -0.186 0.000 1.291 107 A HN -0.425 7.973 8.150 0.004 -0.245 0.439 108 P HA 0.636 nan 4.420 nan 0.000 0.277 108 P C -1.614 175.331 177.300 -0.591 0.000 1.240 108 P CA -0.058 62.852 63.100 -0.318 0.000 0.798 108 P CB 0.608 32.209 31.700 -0.166 0.000 0.979 109 H N -0.999 118.052 119.070 -0.031 0.000 3.037 109 H HA 0.395 nan 4.556 nan 0.000 0.355 109 H C -2.048 173.173 175.328 -0.178 0.000 1.263 109 H CA -0.846 55.118 56.048 -0.141 0.000 1.129 109 H CB 4.300 34.045 29.762 -0.028 0.000 1.861 109 H HN 0.895 9.164 8.280 -0.019 0.000 0.546 110 V N 0.010 119.748 119.914 -0.294 0.000 2.697 110 V HA 0.448 nan 4.120 nan 0.000 0.296 110 V C -2.684 173.123 176.094 -0.477 0.000 1.140 110 V CA -0.527 61.642 62.300 -0.218 0.000 0.921 110 V CB 2.300 34.056 31.823 -0.111 0.000 1.036 110 V HN 0.532 8.397 8.190 -0.542 0.000 0.438 111 F N 8.166 128.137 119.950 0.035 0.000 2.482 111 F HA 0.769 nan 4.527 nan 0.000 0.331 111 F C -1.614 174.193 175.800 0.012 0.000 1.115 111 F CA -2.473 55.535 58.000 0.012 0.000 0.955 111 F CB 3.598 42.596 39.000 -0.004 0.000 1.136 111 F HN 0.935 9.242 8.300 0.190 0.107 0.452 112 S N 1.945 117.743 115.700 0.162 0.000 2.457 112 S HA 0.694 nan 4.470 nan 0.000 0.289 112 S C -1.415 173.249 174.600 0.108 0.000 1.163 112 S CA -1.537 56.727 58.200 0.107 0.000 1.078 112 S CB 0.690 63.931 63.200 0.068 0.000 0.987 112 S HN 0.873 9.274 8.310 0.151 0.000 0.482 113 I N 6.759 127.377 120.570 0.081 0.000 2.436 113 I HA 0.667 nan 4.170 nan 0.000 0.289 113 I C -1.661 174.477 176.117 0.035 0.000 1.010 113 I CA -2.508 58.822 61.300 0.051 0.000 1.098 113 I CB 1.705 39.726 38.000 0.035 0.000 1.266 113 I HN 0.460 8.717 8.210 0.078 0.000 0.434 114 D N 5.431 125.846 120.400 0.024 0.000 2.385 114 D HA 0.493 nan 4.640 nan 0.000 0.254 114 D C 0.509 176.819 176.300 0.017 0.000 1.053 114 D CA -1.633 52.378 54.000 0.018 0.000 0.992 114 D CB 1.189 41.995 40.800 0.009 0.000 1.145 114 D HN 0.445 8.827 8.370 0.021 0.000 0.523 115 A N -2.056 120.777 122.820 0.021 0.000 2.225 115 A HA -0.172 nan 4.320 nan 0.000 0.215 115 A C 0.339 177.930 177.584 0.013 0.000 1.164 115 A CA 2.306 54.363 52.037 0.033 0.000 0.710 115 A CB -0.748 18.275 19.000 0.038 0.000 0.780 115 A HN 0.517 8.679 8.150 0.020 0.000 0.473 116 A N -5.182 117.632 122.820 -0.010 0.000 2.387 116 A HA 0.206 nan 4.320 nan 0.000 0.234 116 A C 0.375 177.939 177.584 -0.032 0.000 1.253 116 A CA -0.832 51.181 52.037 -0.040 0.000 0.894 116 A CB 0.234 19.200 19.000 -0.056 0.000 0.963 116 A HN -0.589 7.694 8.150 -0.006 -0.137 0.508 117 G N -1.155 107.638 108.800 -0.011 0.000 2.159 117 G HA2 -0.283 nan 3.960 nan 0.000 0.256 117 G HA3 -0.283 nan 3.960 nan 0.000 0.256 117 G C -0.180 174.711 174.900 -0.015 0.000 0.977 117 G CA 0.061 45.153 45.100 -0.013 0.000 0.652 117 G HN -0.045 8.087 8.290 0.001 0.159 0.531 118 G N -0.448 108.346 108.800 -0.010 0.000 2.361 118 G HA2 0.049 nan 3.960 nan 0.000 0.260 118 G HA3 0.049 nan 3.960 nan 0.000 0.260 118 G C -2.512 172.395 174.900 0.011 0.000 1.261 118 G CA -0.198 44.900 45.100 -0.004 0.000 0.897 118 G HN 0.076 8.650 8.290 -0.010 -0.289 0.499 119 S N 3.460 119.171 115.700 0.018 0.000 2.557 119 S HA 0.804 nan 4.470 nan 0.000 0.291 119 S C -1.317 173.342 174.600 0.097 0.000 1.116 119 S CA -1.613 56.619 58.200 0.052 0.000 0.992 119 S CB 1.828 65.029 63.200 0.001 0.000 1.028 119 S HN -0.006 8.309 8.310 0.009 0.000 0.484 120 V N 5.738 125.742 119.914 0.151 0.000 2.932 120 V HA 0.425 nan 4.120 nan 0.000 0.307 120 V C -2.867 173.318 176.094 0.152 0.000 1.147 120 V CA -1.103 61.282 62.300 0.141 0.000 0.951 120 V CB 4.705 36.561 31.823 0.055 0.000 1.031 120 V HN 0.789 9.074 8.190 0.158 0.000 0.426 121 E N 5.354 125.602 120.200 0.080 0.000 2.231 121 E HA 0.467 nan 4.350 nan 0.000 0.277 121 E C -1.387 175.117 176.600 -0.159 0.000 0.999 121 E CA -0.629 55.645 56.400 -0.210 0.000 0.827 121 E CB 1.776 31.253 29.700 -0.371 0.000 1.101 121 E HN 0.271 8.698 8.360 0.113 0.000 0.393 122 D N 4.764 125.038 120.400 -0.210 0.000 2.781 122 D HA 0.232 nan 4.640 nan 0.000 0.295 122 D C -0.201 175.979 176.300 -0.200 0.000 1.143 122 D CA -1.495 52.391 54.000 -0.189 0.000 1.076 122 D CB 2.928 43.600 40.800 -0.214 0.000 1.444 122 D HN -0.153 8.047 8.370 -0.284 0.000 0.567 123 I N -5.029 115.405 120.570 -0.226 0.000 3.860 123 I HA 0.147 nan 4.170 nan 0.000 0.319 123 I C -2.072 173.966 176.117 -0.132 0.000 1.279 123 I CA 0.581 61.802 61.300 -0.131 0.000 1.220 123 I CB 0.171 38.171 38.000 0.000 0.000 1.027 123 I HN 0.138 8.169 8.210 -0.299 0.000 0.428 124 Y N -6.139 114.002 120.300 -0.264 0.000 2.661 124 Y HA 0.402 nan 4.550 nan 0.000 0.339 124 Y C -2.912 172.852 175.900 -0.227 0.000 1.186 124 Y CA -1.923 55.987 58.100 -0.317 0.000 1.137 124 Y CB 1.953 40.077 38.460 -0.560 0.000 1.354 124 Y HN -1.023 6.939 8.280 -0.444 0.052 0.469 125 A N 0.147 122.921 122.820 -0.078 0.000 2.565 125 A HA 0.256 nan 4.320 nan 0.000 0.298 125 A C -2.672 174.862 177.584 -0.083 0.000 1.062 125 A CA 0.471 52.456 52.037 -0.087 0.000 0.723 125 A CB 3.211 22.205 19.000 -0.010 0.000 1.282 125 A HN 0.718 8.858 8.150 -0.018 0.000 0.400 126 S N 0.031 115.648 115.700 -0.137 0.000 2.681 126 S HA 0.780 nan 4.470 nan 0.000 0.299 126 S C -0.786 173.893 174.600 0.132 0.000 1.113 126 S CA -1.973 56.199 58.200 -0.048 0.000 1.013 126 S CB 1.560 64.654 63.200 -0.177 0.000 1.076 126 S HN -0.325 7.899 8.310 -0.143 0.000 0.534 127 T N 3.667 118.277 114.554 0.093 0.000 2.923 127 T HA 0.494 nan 4.350 nan 0.000 0.311 127 T C -2.028 172.719 174.700 0.077 0.000 1.183 127 T CA -0.477 61.680 62.100 0.096 0.000 1.020 127 T CB 2.330 71.243 68.868 0.075 0.000 1.165 127 T HN 0.552 8.826 8.240 0.057 0.000 0.482 128 G N 5.633 114.474 108.800 0.068 0.000 2.498 128 G HA2 -0.269 nan 3.960 nan 0.000 0.651 128 G HA3 -0.269 nan 3.960 nan 0.000 0.651 128 G C -0.349 174.583 174.900 0.055 0.000 1.284 128 G CA 0.046 45.180 45.100 0.058 0.000 0.950 128 G HN -0.339 8.169 8.290 0.066 -0.178 0.511 129 S N 3.489 119.222 115.700 0.056 0.000 2.392 129 S HA -0.271 nan 4.470 nan 0.000 0.232 129 S C 1.225 175.869 174.600 0.074 0.000 1.041 129 S CA 2.682 60.918 58.200 0.059 0.000 1.026 129 S CB -0.104 63.138 63.200 0.071 0.000 0.845 129 S HN 0.201 8.544 8.310 0.056 0.000 0.465 130 G N -1.465 107.404 108.800 0.114 0.000 3.434 130 G HA2 0.314 nan 3.960 nan 0.000 0.258 130 G HA3 0.314 nan 3.960 nan 0.000 0.258 130 G C 0.578 175.547 174.900 0.115 0.000 1.128 130 G CA -0.715 44.501 45.100 0.194 0.000 0.792 130 G HN -0.708 7.625 8.290 0.103 0.019 0.539 131 S N 3.342 119.085 115.700 0.070 0.000 2.368 131 S HA -0.269 nan 4.470 nan 0.000 0.226 131 S C -0.726 173.980 174.600 0.177 0.000 1.044 131 S CA 5.760 64.047 58.200 0.146 0.000 1.062 131 S CB -2.146 61.168 63.200 0.189 0.000 0.931 131 S HN -0.030 8.146 8.310 0.059 0.169 0.440 132 P HA -0.241 nan 4.420 nan 0.000 0.215 132 P C 1.596 178.870 177.300 -0.043 0.000 1.163 132 P CA 2.920 65.937 63.100 -0.139 0.000 0.894 132 P CB -0.277 31.134 31.700 -0.482 0.000 0.791 133 F N -4.490 115.524 119.950 0.106 0.000 2.065 133 F HA -0.369 nan 4.527 nan 0.000 0.298 133 F C 2.307 178.148 175.800 0.068 0.000 1.112 133 F CA 3.008 61.051 58.000 0.073 0.000 1.212 133 F CB -1.473 37.555 39.000 0.047 0.000 0.975 133 F HN -0.817 7.085 8.300 -0.664 0.000 0.476 134 V N -0.672 119.373 119.914 0.220 0.000 2.343 134 V HA -0.473 nan 4.120 nan 0.000 0.247 134 V C 1.209 177.321 176.094 0.031 0.000 1.051 134 V CA 4.016 66.365 62.300 0.080 0.000 1.036 134 V CB -0.749 31.077 31.823 0.005 0.000 0.654 134 V HN -0.593 7.741 8.190 0.239 0.000 0.451 135 Y N -0.598 119.745 120.300 0.071 0.000 2.315 135 Y HA -0.400 nan 4.550 nan 0.000 0.288 135 Y C 2.329 178.281 175.900 0.087 0.000 1.154 135 Y CA 4.301 62.456 58.100 0.091 0.000 1.229 135 Y CB -0.767 37.721 38.460 0.048 0.000 0.980 135 Y HN 0.691 9.040 8.280 0.215 0.060 0.540 136 G N -0.798 108.128 108.800 0.210 0.000 2.464 136 G HA2 -0.421 nan 3.960 nan 0.000 0.214 136 G HA3 -0.421 nan 3.960 nan 0.000 0.214 136 G C 0.730 175.696 174.900 0.111 0.000 1.218 136 G CA 1.812 47.008 45.100 0.160 0.000 0.794 136 G HN 0.037 8.308 8.290 0.214 0.148 0.542 137 V N 0.585 120.549 119.914 0.083 0.000 2.490 137 V HA -0.269 nan 4.120 nan 0.000 0.250 137 V C 1.559 177.650 176.094 -0.004 0.000 1.061 137 V CA 2.728 65.049 62.300 0.036 0.000 1.064 137 V CB -0.667 31.169 31.823 0.022 0.000 0.670 137 V HN -0.359 7.895 8.190 0.108 0.000 0.461 138 L N 0.341 121.536 121.223 -0.047 0.000 2.027 138 L HA -0.309 nan 4.340 nan 0.000 0.206 138 L C 2.028 178.858 176.870 -0.067 0.000 1.074 138 L CA 3.325 58.055 54.840 -0.183 0.000 0.745 138 L CB -1.094 40.725 42.059 -0.400 0.000 0.898 138 L HN 0.495 8.694 8.230 -0.025 0.016 0.433 139 E N -1.028 119.228 120.200 0.094 0.000 2.171 139 E HA -0.354 nan 4.350 nan 0.000 0.197 139 E C 2.013 178.682 176.600 0.115 0.000 0.997 139 E CA 2.699 59.211 56.400 0.188 0.000 0.810 139 E CB -0.517 29.307 29.700 0.207 0.000 0.738 139 E HN -0.434 7.999 8.360 0.121 0.000 0.467 140 S N -1.730 114.012 115.700 0.071 0.000 2.357 140 S HA -0.112 nan 4.470 nan 0.000 0.221 140 S C 1.393 176.007 174.600 0.022 0.000 1.031 140 S CA 2.351 60.579 58.200 0.046 0.000 0.982 140 S CB 0.605 63.828 63.200 0.039 0.000 0.853 140 S HN -0.572 7.660 8.310 0.066 0.117 0.458 141 Q N -2.861 116.942 119.800 0.005 0.000 2.149 141 Q HA 0.115 nan 4.340 nan 0.000 0.221 141 Q C -0.907 175.067 176.000 -0.043 0.000 0.807 141 Q CA -0.629 55.162 55.803 -0.021 0.000 1.000 141 Q CB 2.291 31.013 28.738 -0.026 0.000 1.157 141 Q HN -0.313 7.958 8.270 0.002 0.000 0.487 142 Y N 1.854 122.060 120.300 -0.158 0.000 2.359 142 Y HA -0.171 nan 4.550 nan 0.000 0.330 142 Y C -1.518 174.319 175.900 -0.106 0.000 1.143 142 Y CA 0.569 58.543 58.100 -0.211 0.000 1.318 142 Y CB 0.661 38.838 38.460 -0.473 0.000 1.234 142 Y HN -0.355 7.953 8.280 0.047 0.000 0.522 143 S N 7.224 122.281 115.700 -1.072 0.000 2.575 143 S HA 0.308 nan 4.470 nan 0.000 0.278 143 S C 0.234 174.290 174.600 -0.907 0.000 1.139 143 S CA -2.382 55.320 58.200 -0.831 0.000 0.954 143 S CB 1.753 64.737 63.200 -0.360 0.000 1.054 143 S HN -0.144 7.630 8.310 -0.893 0.000 0.483 144 E N 6.689 126.503 120.200 -0.644 0.000 2.463 144 E HA -0.239 nan 4.350 nan 0.000 0.201 144 E C 0.811 177.317 176.600 -0.158 0.000 1.045 144 E CA 1.794 58.036 56.400 -0.263 0.000 0.872 144 E CB -1.029 28.647 29.700 -0.039 0.000 0.797 144 E HN 0.712 8.750 8.360 -0.537 0.000 0.538 145 K N -1.533 118.759 120.400 -0.181 0.000 2.446 145 K HA -0.014 nan 4.320 nan 0.000 0.203 145 K C -0.149 176.387 176.600 -0.107 0.000 1.027 145 K CA -0.830 55.390 56.287 -0.112 0.000 1.166 145 K CB -0.251 32.193 32.500 -0.094 0.000 0.869 145 K HN -0.701 7.338 8.250 -0.239 0.068 0.504 146 M N -0.378 119.142 119.600 -0.133 0.000 2.202 146 M HA 0.102 nan 4.480 nan 0.000 0.316 146 M C -0.229 176.036 176.300 -0.058 0.000 1.138 146 M CA 0.419 55.660 55.300 -0.099 0.000 1.151 146 M CB 1.164 33.694 32.600 -0.115 0.000 1.422 146 M HN -0.676 7.418 8.290 -0.177 0.090 0.471 147 T N -2.973 111.554 114.554 -0.046 0.000 2.934 147 T HA 0.317 nan 4.350 nan 0.000 0.283 147 T C 0.791 175.475 174.700 -0.026 0.000 1.005 147 T CA -1.870 60.210 62.100 -0.033 0.000 1.041 147 T CB 2.356 71.206 68.868 -0.031 0.000 1.042 147 T HN -0.191 8.257 8.240 -0.049 -0.237 0.505 148 V N 2.218 122.119 119.914 -0.022 0.000 2.453 148 V HA -0.280 nan 4.120 nan 0.000 0.252 148 V C 0.903 176.983 176.094 -0.024 0.000 1.068 148 V CA 3.663 65.951 62.300 -0.020 0.000 1.070 148 V CB -0.188 31.622 31.823 -0.021 0.000 0.664 148 V HN 0.456 8.633 8.190 -0.022 0.000 0.461 149 D N -1.567 118.818 120.400 -0.024 0.000 2.123 149 D HA -0.234 nan 4.640 nan 0.000 0.200 149 D C 2.016 178.300 176.300 -0.027 0.000 0.976 149 D CA 4.060 58.045 54.000 -0.025 0.000 0.831 149 D CB -0.012 40.774 40.800 -0.023 0.000 0.974 149 D HN -0.513 7.811 8.370 -0.024 0.031 0.469 150 E N -0.099 120.084 120.200 -0.029 0.000 2.085 150 E HA -0.365 nan 4.350 nan 0.000 0.194 150 E C 2.378 178.961 176.600 -0.030 0.000 0.994 150 E CA 2.491 58.871 56.400 -0.033 0.000 0.801 150 E CB -0.123 29.552 29.700 -0.042 0.000 0.743 150 E HN -0.284 7.988 8.360 -0.030 0.070 0.453 151 G N -0.427 108.359 108.800 -0.023 0.000 2.511 151 G HA2 -0.362 nan 3.960 nan 0.000 0.216 151 G HA3 -0.362 nan 3.960 nan 0.000 0.216 151 G C 0.753 175.640 174.900 -0.023 0.000 1.218 151 G CA 2.024 47.117 45.100 -0.012 0.000 0.788 151 G HN 0.184 8.458 8.290 -0.024 0.002 0.560 152 V N 2.277 122.174 119.914 -0.028 0.000 2.317 152 V HA -0.518 nan 4.120 nan 0.000 0.251 152 V C 1.481 177.555 176.094 -0.033 0.000 1.065 152 V CA 3.155 65.434 62.300 -0.034 0.000 1.049 152 V CB -0.308 31.494 31.823 -0.036 0.000 0.651 152 V HN -0.152 8.022 8.190 -0.027 0.000 0.450 153 D N -0.200 120.182 120.400 -0.030 0.000 2.097 153 D HA -0.266 nan 4.640 nan 0.000 0.197 153 D C 1.935 178.217 176.300 -0.030 0.000 0.984 153 D CA 3.993 57.976 54.000 -0.029 0.000 0.826 153 D CB -0.363 40.420 40.800 -0.027 0.000 0.973 153 D HN -0.629 7.714 8.370 -0.029 0.009 0.460 154 L N 0.355 121.559 121.223 -0.032 0.000 1.997 154 L HA -0.437 nan 4.340 nan 0.000 0.216 154 L C 1.566 178.411 176.870 -0.043 0.000 1.074 154 L CA 3.399 58.217 54.840 -0.036 0.000 0.763 154 L CB -0.516 41.524 42.059 -0.032 0.000 0.890 154 L HN -0.080 8.132 8.230 -0.030 0.000 0.434 155 V N -0.677 119.209 119.914 -0.045 0.000 2.231 155 V HA -0.590 nan 4.120 nan 0.000 0.248 155 V C 2.024 178.094 176.094 -0.039 0.000 1.054 155 V CA 4.756 67.026 62.300 -0.051 0.000 1.015 155 V CB -0.867 30.927 31.823 -0.048 0.000 0.638 155 V HN -0.055 8.111 8.190 -0.040 0.000 0.444 156 I N -2.008 118.542 120.570 -0.034 0.000 2.145 156 I HA -0.704 nan 4.170 nan 0.000 0.244 156 I C 1.927 178.030 176.117 -0.024 0.000 1.075 156 I CA 4.220 65.503 61.300 -0.028 0.000 1.332 156 I CB -0.707 37.276 38.000 -0.027 0.000 1.033 156 I HN -0.434 7.755 8.210 -0.035 0.000 0.410 157 R N -1.424 119.060 120.500 -0.025 0.000 2.103 157 R HA -0.472 nan 4.340 nan 0.000 0.234 157 R C 2.189 178.479 176.300 -0.017 0.000 1.132 157 R CA 3.741 59.828 56.100 -0.022 0.000 0.925 157 R CB -0.463 29.824 30.300 -0.022 0.000 0.842 157 R HN 0.295 8.548 8.270 -0.028 0.000 0.430 158 A N -0.245 122.563 122.820 -0.021 0.000 1.884 158 A HA -0.301 nan 4.320 nan 0.000 0.219 158 A C 2.262 179.849 177.584 0.005 0.000 1.197 158 A CA 3.097 55.128 52.037 -0.011 0.000 0.637 158 A CB -0.865 18.112 19.000 -0.039 0.000 0.827 158 A HN 0.201 8.333 8.150 -0.031 0.000 0.450 159 I N -2.678 117.889 120.570 -0.005 0.000 2.226 159 I HA -0.630 nan 4.170 nan 0.000 0.245 159 I C 2.172 178.292 176.117 0.004 0.000 1.100 159 I CA 4.045 65.348 61.300 0.006 0.000 1.374 159 I CB -0.354 37.642 38.000 -0.005 0.000 1.057 159 I HN 0.457 8.656 8.210 -0.018 0.000 0.413 160 S N 0.105 115.800 115.700 -0.009 0.000 2.383 160 S HA -0.388 nan 4.470 nan 0.000 0.229 160 S C 1.798 176.382 174.600 -0.028 0.000 1.030 160 S CA 4.094 62.284 58.200 -0.017 0.000 1.002 160 S CB -0.606 62.582 63.200 -0.020 0.000 0.829 160 S HN 0.204 8.507 8.310 -0.012 0.000 0.467 161 A N 0.585 123.391 122.820 -0.022 0.000 1.845 161 A HA -0.262 nan 4.320 nan 0.000 0.215 161 A C 1.653 179.186 177.584 -0.084 0.000 1.195 161 A CA 2.885 54.894 52.037 -0.046 0.000 0.616 161 A CB -0.894 18.102 19.000 -0.008 0.000 0.832 161 A HN -0.101 7.954 8.150 -0.010 0.089 0.443 162 A N -2.100 120.729 122.820 0.014 0.000 1.958 162 A HA -0.404 nan 4.320 nan 0.000 0.221 162 A C 2.096 179.667 177.584 -0.022 0.000 1.178 162 A CA 3.090 55.176 52.037 0.083 0.000 0.642 162 A CB -0.851 18.277 19.000 0.214 0.000 0.816 162 A HN -0.216 7.965 8.150 0.052 0.000 0.453 163 K N -3.731 116.657 120.400 -0.020 0.000 2.152 163 K HA -0.376 nan 4.320 nan 0.000 0.206 163 K C 1.964 178.522 176.600 -0.071 0.000 1.048 163 K CA 2.964 59.235 56.287 -0.026 0.000 0.933 163 K CB -0.364 32.126 32.500 -0.017 0.000 0.721 163 K HN -0.332 7.829 8.250 -0.006 0.085 0.447 164 Q N -2.901 116.826 119.800 -0.120 0.000 2.046 164 Q HA -0.156 nan 4.340 nan 0.000 0.200 164 Q C 2.228 178.102 176.000 -0.210 0.000 0.975 164 Q CA 2.123 57.841 55.803 -0.142 0.000 0.836 164 Q CB 0.178 28.829 28.738 -0.144 0.000 0.896 164 Q HN -0.360 7.705 8.270 -0.119 0.133 0.428 165 R N -3.504 116.748 120.500 -0.412 0.000 2.317 165 R HA 0.123 nan 4.340 nan 0.000 0.208 165 R C -0.634 175.482 176.300 -0.307 0.000 0.914 165 R CA -0.702 55.041 56.100 -0.594 0.000 1.060 165 R CB 0.433 29.889 30.300 -1.406 0.000 1.015 165 R HN -0.665 7.326 8.270 -0.465 0.000 0.498 166 D N -1.424 118.916 120.400 -0.099 0.000 2.542 166 D HA 0.233 nan 4.640 nan 0.000 0.252 166 D C 0.212 176.548 176.300 0.059 0.000 1.222 166 D CA -1.222 52.846 54.000 0.112 0.000 0.895 166 D CB 1.624 42.583 40.800 0.265 0.000 1.207 166 D HN -0.523 7.715 8.370 -0.138 0.049 0.558 167 S N 6.058 121.792 115.700 0.056 0.000 2.474 167 S HA -0.214 nan 4.470 nan 0.000 0.235 167 S C 1.310 175.940 174.600 0.051 0.000 0.997 167 S CA 2.260 60.486 58.200 0.043 0.000 0.949 167 S CB -0.036 63.189 63.200 0.041 0.000 0.766 167 S HN 0.571 8.922 8.310 0.068 0.000 0.517 168 A N 0.871 123.730 122.820 0.065 0.000 2.167 168 A HA 0.024 nan 4.320 nan 0.000 0.214 168 A C -0.652 176.965 177.584 0.055 0.000 1.151 168 A CA 0.867 52.940 52.037 0.060 0.000 0.735 168 A CB 0.166 19.206 19.000 0.067 0.000 0.802 168 A HN -0.233 8.210 8.150 0.081 -0.245 0.467 169 S N -4.217 111.518 115.700 0.057 0.000 2.664 169 S HA 0.477 nan 4.470 nan 0.000 0.304 169 S C -1.385 173.234 174.600 0.032 0.000 1.099 169 S CA -0.950 57.279 58.200 0.048 0.000 1.003 169 S CB 2.351 65.588 63.200 0.062 0.000 1.092 169 S HN -0.738 7.558 8.310 0.061 0.051 0.525 170 G N -1.881 106.934 108.800 0.024 0.000 2.343 170 G HA2 -0.116 nan 3.960 nan 0.000 0.289 170 G HA3 -0.116 nan 3.960 nan 0.000 0.289 170 G C -2.360 172.547 174.900 0.011 0.000 1.295 170 G CA 0.242 45.351 45.100 0.015 0.000 0.869 170 G HN 0.401 9.082 8.290 0.024 -0.377 0.522 171 G N -3.695 105.110 108.800 0.009 0.000 2.693 171 G HA2 -0.377 nan 3.960 nan 0.000 0.226 171 G HA3 -0.377 nan 3.960 nan 0.000 0.226 171 G C -1.606 173.294 174.900 -0.001 0.000 1.354 171 G CA -0.257 44.847 45.100 0.007 0.000 0.873 171 G HN -0.151 8.144 8.290 0.008 0.000 0.562 172 M N 0.543 120.141 119.600 -0.003 0.000 2.246 172 M HA -0.077 nan 4.480 nan 0.000 0.350 172 M C -0.549 175.741 176.300 -0.015 0.000 1.406 172 M CA 0.324 55.618 55.300 -0.010 0.000 1.089 172 M CB 0.688 33.281 32.600 -0.011 0.000 1.782 172 M HN 0.192 8.482 8.290 -0.001 0.000 0.457 173 I N 5.673 126.233 120.570 -0.017 0.000 2.428 173 I HA 0.100 nan 4.170 nan 0.000 0.289 173 I C -1.292 174.807 176.117 -0.030 0.000 1.019 173 I CA -1.498 59.788 61.300 -0.022 0.000 1.351 173 I CB 1.370 39.358 38.000 -0.020 0.000 1.412 173 I HN -0.111 8.090 8.210 -0.016 0.000 0.513 174 D N 6.102 126.478 120.400 -0.039 0.000 2.780 174 D HA 0.255 nan 4.640 nan 0.000 0.242 174 D C -2.649 173.618 176.300 -0.056 0.000 1.135 174 D CA -1.444 52.529 54.000 -0.047 0.000 0.859 174 D CB 3.109 43.879 40.800 -0.050 0.000 1.530 174 D HN 0.194 8.540 8.370 -0.041 0.000 0.493 175 V N -0.509 119.368 119.914 -0.062 0.000 2.864 175 V HA 0.904 nan 4.120 nan 0.000 0.314 175 V C -2.301 173.725 176.094 -0.113 0.000 1.073 175 V CA -2.837 59.417 62.300 -0.077 0.000 0.956 175 V CB 3.660 35.443 31.823 -0.067 0.000 1.023 175 V HN 0.250 8.405 8.190 -0.057 0.000 0.435 176 A N 5.444 128.168 122.820 -0.162 0.000 2.374 176 A HA 0.922 nan 4.320 nan 0.000 0.305 176 A C -3.101 174.317 177.584 -0.277 0.000 1.053 176 A CA -1.629 50.227 52.037 -0.301 0.000 0.726 176 A CB 3.305 21.995 19.000 -0.517 0.000 1.229 176 A HN 0.541 8.610 8.150 -0.134 0.000 0.431 177 V N 3.611 123.371 119.914 -0.257 0.000 2.628 177 V HA 1.004 nan 4.120 nan 0.000 0.306 177 V C -2.527 173.462 176.094 -0.174 0.000 1.045 177 V CA -2.998 59.204 62.300 -0.164 0.000 0.905 177 V CB 3.486 35.251 31.823 -0.096 0.000 0.997 177 V HN 0.795 8.820 8.190 -0.275 0.000 0.436 178 I N 6.888 127.407 120.570 -0.085 0.000 2.466 178 I HA 0.839 nan 4.170 nan 0.000 0.289 178 I C -3.014 173.124 176.117 0.036 0.000 1.026 178 I CA -1.875 59.428 61.300 0.005 0.000 1.078 178 I CB 2.763 40.823 38.000 0.101 0.000 1.249 178 I HN 0.878 9.051 8.210 -0.061 0.000 0.429 179 T N 7.370 121.961 114.554 0.061 0.000 2.903 179 T HA 0.623 nan 4.350 nan 0.000 0.299 179 T C -0.544 174.180 174.700 0.041 0.000 1.093 179 T CA -1.642 60.475 62.100 0.027 0.000 1.002 179 T CB 2.876 71.751 68.868 0.012 0.000 1.127 179 T HN 0.398 8.596 8.240 0.095 0.099 0.488 180 R N 4.169 124.632 120.500 -0.062 0.000 2.096 180 R HA -0.270 nan 4.340 nan 0.000 0.235 180 R C 1.184 177.484 176.300 -0.000 0.000 1.127 180 R CA 2.842 58.837 56.100 -0.175 0.000 0.968 180 R CB -0.141 30.027 30.300 -0.221 0.000 0.861 180 R HN 0.676 8.905 8.270 -0.069 0.000 0.440 181 K N -0.532 119.882 120.400 0.023 0.000 1.991 181 K HA -0.261 nan 4.320 nan 0.000 0.212 181 K C 0.744 177.399 176.600 0.092 0.000 1.049 181 K CA 2.279 58.595 56.287 0.049 0.000 0.932 181 K CB -0.502 32.013 32.500 0.025 0.000 0.717 181 K HN -0.753 7.476 8.250 -0.000 0.021 0.441 182 D N -4.834 115.623 120.400 0.096 0.000 2.389 182 D HA 0.085 nan 4.640 nan 0.000 0.206 182 D C 0.188 176.578 176.300 0.150 0.000 1.055 182 D CA 0.413 54.473 54.000 0.100 0.000 0.856 182 D CB 1.206 42.041 40.800 0.059 0.000 0.957 182 D HN -0.134 8.282 8.370 0.077 0.000 0.509 183 G N -0.439 108.503 108.800 0.235 0.000 2.568 183 G HA2 -0.357 nan 3.960 nan 0.000 0.222 183 G HA3 -0.357 nan 3.960 nan 0.000 0.222 183 G C -1.859 173.193 174.900 0.253 0.000 1.321 183 G CA -0.408 44.890 45.100 0.331 0.000 0.893 183 G HN -0.112 8.215 8.290 0.218 0.094 0.569 184 Y N 3.243 123.606 120.300 0.104 0.000 2.436 184 Y HA 0.270 nan 4.550 nan 0.000 0.343 184 Y C -1.109 174.815 175.900 0.040 0.000 1.008 184 Y CA 0.579 58.721 58.100 0.070 0.000 1.241 184 Y CB 0.269 38.760 38.460 0.052 0.000 1.153 184 Y HN -0.495 7.965 8.280 0.300 0.000 0.521 185 V N 8.982 128.789 119.914 -0.178 0.000 2.577 185 V HA 0.417 nan 4.120 nan 0.000 0.303 185 V C -2.887 173.054 176.094 -0.255 0.000 1.042 185 V CA -1.773 60.464 62.300 -0.106 0.000 0.872 185 V CB 4.318 36.121 31.823 -0.034 0.000 0.998 185 V HN 0.753 8.767 8.190 -0.293 0.000 0.423 186 Q N 6.633 126.351 119.800 -0.136 0.000 2.278 186 Q HA 0.376 nan 4.340 nan 0.000 0.257 186 Q C -0.577 175.382 176.000 -0.067 0.000 0.928 186 Q CA -1.163 54.565 55.803 -0.125 0.000 0.932 186 Q CB 1.315 30.046 28.738 -0.013 0.000 1.221 186 Q HN 0.306 8.570 8.270 -0.011 0.000 0.434 187 L N 8.973 130.150 121.223 -0.076 0.000 2.485 187 L HA 0.061 nan 4.340 nan 0.000 0.275 187 L C -1.727 175.124 176.870 -0.032 0.000 1.207 187 L CA -0.857 53.953 54.840 -0.049 0.000 0.855 187 L CB -0.239 41.789 42.059 -0.052 0.000 1.114 187 L HN 0.020 8.190 8.230 -0.100 0.000 0.485 188 P HA 0.053 nan 4.420 nan 0.000 0.271 188 P C 0.626 177.917 177.300 -0.016 0.000 1.220 188 P CA -0.451 62.641 63.100 -0.015 0.000 0.768 188 P CB 0.885 32.578 31.700 -0.011 0.000 0.848 189 T N 5.618 120.164 114.554 -0.014 0.000 2.620 189 T HA -0.448 nan 4.350 nan 0.000 0.267 189 T C 1.381 176.073 174.700 -0.013 0.000 1.044 189 T CA 4.796 66.887 62.100 -0.014 0.000 1.161 189 T CB -0.510 68.351 68.868 -0.011 0.000 0.862 189 T HN 0.588 8.822 8.240 -0.011 0.000 0.438 190 D N -1.049 119.345 120.400 -0.010 0.000 2.104 190 D HA -0.327 nan 4.640 nan 0.000 0.194 190 D C 2.034 178.326 176.300 -0.012 0.000 0.994 190 D CA 3.806 57.800 54.000 -0.010 0.000 0.830 190 D CB -0.856 39.940 40.800 -0.007 0.000 0.959 190 D HN 0.401 8.766 8.370 -0.009 0.000 0.452 191 Q N 0.128 119.920 119.800 -0.013 0.000 2.096 191 Q HA -0.335 nan 4.340 nan 0.000 0.204 191 Q C 2.398 178.387 176.000 -0.018 0.000 0.982 191 Q CA 2.868 58.662 55.803 -0.015 0.000 0.850 191 Q CB -0.065 28.663 28.738 -0.017 0.000 0.901 191 Q HN -0.629 7.558 8.270 -0.013 0.075 0.422 192 I N -0.608 119.950 120.570 -0.020 0.000 2.133 192 I HA -0.577 nan 4.170 nan 0.000 0.238 192 I C 1.630 177.736 176.117 -0.019 0.000 1.074 192 I CA 4.039 65.325 61.300 -0.023 0.000 1.342 192 I CB 0.020 38.004 38.000 -0.026 0.000 1.053 192 I HN -0.059 8.057 8.210 -0.020 0.082 0.404 193 E N -0.774 119.416 120.200 -0.016 0.000 2.209 193 E HA -0.477 nan 4.350 nan 0.000 0.196 193 E C 2.384 178.976 176.600 -0.013 0.000 0.993 193 E CA 3.094 59.486 56.400 -0.014 0.000 0.819 193 E CB -0.748 28.945 29.700 -0.011 0.000 0.745 193 E HN -0.006 8.345 8.360 -0.016 0.000 0.477 194 S N 1.510 117.202 115.700 -0.013 0.000 2.343 194 S HA -0.329 nan 4.470 nan 0.000 0.219 194 S C 2.029 176.621 174.600 -0.014 0.000 1.033 194 S CA 3.608 61.800 58.200 -0.013 0.000 1.014 194 S CB -0.249 62.944 63.200 -0.012 0.000 0.915 194 S HN 0.253 8.537 8.310 -0.014 0.018 0.435 195 R N 0.713 121.203 120.500 -0.016 0.000 2.105 195 R HA -0.327 nan 4.340 nan 0.000 0.239 195 R C 2.653 178.943 176.300 -0.017 0.000 1.135 195 R CA 3.281 59.370 56.100 -0.018 0.000 0.967 195 R CB -0.213 30.075 30.300 -0.020 0.000 0.861 195 R HN -0.620 7.640 8.270 -0.017 0.000 0.442 196 I N -0.013 120.547 120.570 -0.017 0.000 2.076 196 I HA -0.599 nan 4.170 nan 0.000 0.237 196 I C 1.530 177.639 176.117 -0.015 0.000 1.059 196 I CA 4.139 65.429 61.300 -0.016 0.000 1.317 196 I CB -0.417 37.574 38.000 -0.016 0.000 1.037 196 I HN -0.067 8.052 8.210 -0.017 0.080 0.398 197 R N -0.978 119.514 120.500 -0.013 0.000 2.096 197 R HA -0.417 nan 4.340 nan 0.000 0.240 197 R C 2.634 178.926 176.300 -0.012 0.000 1.139 197 R CA 3.512 59.605 56.100 -0.012 0.000 0.952 197 R CB -0.313 29.981 30.300 -0.011 0.000 0.854 197 R HN -0.136 8.126 8.270 -0.013 0.000 0.436 198 K N 0.667 121.060 120.400 -0.013 0.000 2.044 198 K HA -0.230 nan 4.320 nan 0.000 0.210 198 K C 1.703 178.294 176.600 -0.014 0.000 1.049 198 K CA 2.832 59.111 56.287 -0.013 0.000 0.927 198 K CB -0.200 32.292 32.500 -0.014 0.000 0.713 198 K HN -0.035 8.207 8.250 -0.013 0.000 0.443 199 L N -3.486 117.728 121.223 -0.015 0.000 2.551 199 L HA -0.079 nan 4.340 nan 0.000 0.228 199 L C 0.556 177.417 176.870 -0.015 0.000 1.153 199 L CA 0.508 55.339 54.840 -0.016 0.000 0.851 199 L CB 0.193 42.241 42.059 -0.018 0.000 0.959 199 L HN 0.070 8.103 8.230 -0.015 0.187 0.451 200 G N -2.682 106.110 108.800 -0.014 0.000 2.143 200 G HA2 -0.398 nan 3.960 nan 0.000 0.248 200 G HA3 -0.398 nan 3.960 nan 0.000 0.248 200 G C -0.206 174.685 174.900 -0.015 0.000 0.991 200 G CA 0.451 45.543 45.100 -0.013 0.000 0.689 200 G HN -0.353 7.726 8.290 -0.014 0.204 0.522 201 L N -0.645 120.568 121.223 -0.016 0.000 2.600 201 L HA 0.311 nan 4.340 nan 0.000 0.221 201 L C 0.536 177.397 176.870 -0.016 0.000 1.197 201 L CA -0.215 54.615 54.840 -0.017 0.000 0.838 201 L CB 0.838 42.886 42.059 -0.018 0.000 1.474 201 L HN -0.395 7.788 8.230 -0.015 0.038 0.514 202 I N -1.122 119.437 120.570 -0.017 0.000 2.894 202 I HA 0.248 nan 4.170 nan 0.000 0.302 202 I C -1.652 174.456 176.117 -0.014 0.000 1.188 202 I CA -0.783 60.508 61.300 -0.015 0.000 1.014 202 I CB 1.812 39.802 38.000 -0.016 0.000 1.242 202 I HN -0.277 7.921 8.210 -0.019 0.000 0.430 203 L N 0.000 121.216 121.223 -0.011 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 203 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 203 L HN 0.000 8.224 8.230 -0.011 0.000 0.502