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 2uz6_1_G DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 2 A N 1.646 124.464 122.820 -0.004 0.000 1.819 2 A HA -0.174 4.147 4.320 0.001 0.000 0.215 2 A C 1.422 179.007 177.584 0.001 0.000 1.226 2 A CA 2.175 54.210 52.037 -0.003 0.000 0.608 2 A CB -1.353 17.648 19.000 0.001 0.000 0.877 2 A HN 0.621 nan 8.150 nan 0.000 0.452 3 N N 0.048 118.760 118.700 0.020 0.000 2.187 3 N HA -0.220 4.520 4.740 0.001 0.000 0.194 3 N C 1.283 176.814 175.510 0.035 0.000 1.002 3 N CA 1.682 54.768 53.050 0.059 0.000 0.882 3 N CB -0.444 38.086 38.487 0.070 0.000 1.003 3 N HN 0.429 nan 8.380 nan 0.000 0.443 4 L N 0.135 121.335 121.223 -0.037 0.000 2.102 4 L HA 0.155 4.496 4.340 0.001 0.000 0.202 4 L C 1.938 178.686 176.870 -0.203 0.000 1.076 4 L CA 1.292 56.041 54.840 -0.150 0.000 0.761 4 L CB -0.461 41.534 42.059 -0.106 0.000 0.921 4 L HN 0.174 nan 8.230 nan 0.000 0.444 5 M N -0.729 118.804 119.600 -0.111 0.000 2.144 5 M HA -0.260 4.220 4.480 0.001 0.000 0.260 5 M C 2.438 178.674 176.300 -0.107 0.000 1.067 5 M CA 1.962 57.203 55.300 -0.098 0.000 1.095 5 M CB -0.520 32.050 32.600 -0.049 0.000 1.365 5 M HN 0.272 nan 8.290 nan 0.000 0.406 6 R N 0.565 121.024 120.500 -0.069 0.000 2.115 6 R HA -0.123 4.218 4.340 0.001 0.000 0.226 6 R C 2.126 178.372 176.300 -0.089 0.000 1.100 6 R CA 0.819 56.909 56.100 -0.016 0.000 0.980 6 R CB -0.144 30.197 30.300 0.070 0.000 0.875 6 R HN 0.253 nan 8.270 nan 0.000 0.445 7 L N 1.551 122.581 121.223 -0.322 0.000 1.994 7 L HA -0.149 4.191 4.340 0.001 0.000 0.208 7 L C 1.634 178.005 176.870 -0.832 0.000 1.071 7 L CA 1.947 56.205 54.840 -0.969 0.000 0.745 7 L CB -0.326 40.978 42.059 -1.260 0.000 0.892 7 L HN 0.031 nan 8.230 nan 0.000 0.431 8 K N -1.129 118.872 120.400 -0.665 0.000 2.097 8 K HA -0.102 4.218 4.320 0.001 0.000 0.205 8 K C 2.301 178.824 176.600 -0.127 0.000 1.050 8 K CA 1.269 57.316 56.287 -0.400 0.000 0.938 8 K CB -0.361 32.008 32.500 -0.218 0.000 0.718 8 K HN 0.343 nan 8.250 nan 0.000 0.442 9 S N 1.028 116.651 115.700 -0.128 0.000 2.419 9 S HA -0.156 4.314 4.470 0.001 0.000 0.233 9 S C 1.188 175.761 174.600 -0.046 0.000 1.016 9 S CA 1.544 59.719 58.200 -0.042 0.000 0.974 9 S CB -0.118 63.062 63.200 -0.033 0.000 0.786 9 S HN 0.214 nan 8.310 nan 0.000 0.492 10 D N 0.412 120.741 120.400 -0.118 0.000 2.301 10 D HA 0.170 4.811 4.640 0.001 0.000 0.206 10 D C 1.769 177.978 176.300 -0.152 0.000 0.979 10 D CA 0.457 54.406 54.000 -0.086 0.000 0.874 10 D CB -0.086 40.711 40.800 -0.005 0.000 0.968 10 D HN 0.385 nan 8.370 nan 0.000 0.510 11 L N -0.720 120.301 121.223 -0.337 0.000 2.209 11 L HA 0.053 4.394 4.340 0.001 0.000 0.207 11 L C 1.359 177.972 176.870 -0.429 0.000 1.094 11 L CA 0.592 55.156 54.840 -0.460 0.000 0.790 11 L CB -0.084 41.501 42.059 -0.791 0.000 0.932 11 L HN -0.101 nan 8.230 nan 0.000 0.447 12 F N -0.410 119.522 119.950 -0.029 0.000 2.727 12 F HA 0.158 4.685 4.527 0.000 0.000 0.302 12 F C 0.058 175.866 175.800 0.014 0.000 1.097 12 F CA -0.244 57.764 58.000 0.012 0.000 1.330 12 F CB -0.036 38.971 39.000 0.011 0.000 1.084 12 F HN 0.055 nan 8.300 nan 0.000 0.578 13 N N 0.246 119.014 118.700 0.113 0.000 2.594 13 N HA 0.446 5.186 4.740 0.001 0.000 0.280 13 N C 0.207 175.743 175.510 0.044 0.000 1.156 13 N CA -0.261 52.837 53.050 0.081 0.000 0.831 13 N CB 1.777 40.306 38.487 0.071 0.000 1.379 13 N HN -0.066 nan 8.380 nan 0.000 0.536 14 R N -0.372 120.156 120.500 0.046 0.000 2.293 14 R HA -0.027 4.313 4.340 0.001 0.000 0.037 14 R C -1.342 174.983 176.300 0.041 0.000 0.578 14 R CA 0.872 56.992 56.100 0.034 0.000 1.588 14 R CB -0.954 29.355 30.300 0.015 0.000 0.845 14 R HN 0.650 nan 8.270 nan 0.000 0.563 15 S N -0.877 114.858 115.700 0.058 0.000 2.580 15 S HA 0.683 5.153 4.470 0.001 0.000 0.281 15 S C -2.645 172.005 174.600 0.084 0.000 1.129 15 S CA -1.001 57.236 58.200 0.063 0.000 0.862 15 S CB 1.358 64.595 63.200 0.061 0.000 1.090 15 S HN -0.031 nan 8.310 nan 0.000 0.451 16 P HA -0.106 nan 4.420 nan 0.000 0.295 16 P C -0.284 177.091 177.300 0.126 0.000 1.897 16 P CA 0.132 63.284 63.100 0.087 0.000 1.665 16 P CB 0.119 31.856 31.700 0.063 0.000 0.475 17 M N -0.933 118.751 119.600 0.139 0.000 2.423 17 M HA 0.322 4.802 4.480 0.001 0.000 0.335 17 M C -0.546 175.858 176.300 0.174 0.000 1.177 17 M CA -0.992 54.430 55.300 0.203 0.000 1.038 17 M CB 0.799 33.539 32.600 0.233 0.000 1.641 17 M HN 0.283 nan 8.290 nan 0.000 0.455 18 Y N 6.591 126.929 120.300 0.062 0.000 2.802 18 Y HA 0.124 4.675 4.550 0.001 0.000 0.333 18 Y C -1.819 173.990 175.900 -0.151 0.000 1.244 18 Y CA -0.897 57.148 58.100 -0.092 0.000 1.558 18 Y CB 0.272 38.623 38.460 -0.182 0.000 1.233 18 Y HN 0.499 nan 8.280 nan 0.000 0.547 19 P HA 0.189 nan 4.420 nan 0.000 0.249 19 P C 0.307 177.263 177.300 -0.574 0.000 1.241 19 P CA 1.162 64.025 63.100 -0.394 0.000 0.781 19 P CB -0.155 31.397 31.700 -0.247 0.000 1.088 20 G N 0.835 108.751 108.800 -1.472 0.000 2.710 20 G HA2 -0.089 3.871 3.960 0.001 0.000 0.668 20 G HA3 -0.089 3.871 3.960 0.001 0.000 0.668 20 G C -3.330 170.988 174.900 -0.970 0.000 1.320 20 G CA -0.799 43.632 45.100 -1.116 0.000 0.860 20 G HN 0.063 nan 8.290 nan 0.000 0.538 21 P HA 0.658 nan 4.420 nan 0.000 0.283 21 P C 0.043 177.250 177.300 -0.156 0.000 1.278 21 P CA 0.137 63.053 63.100 -0.307 0.000 0.834 21 P CB 1.644 33.160 31.700 -0.307 0.000 1.150 22 T N -3.699 110.818 114.554 -0.062 0.000 2.838 22 T HA 0.399 4.750 4.350 0.001 0.000 0.292 22 T C 0.867 175.582 174.700 0.026 0.000 1.113 22 T CA -0.863 61.246 62.100 0.016 0.000 1.008 22 T CB 1.236 70.103 68.868 -0.003 0.000 1.259 22 T HN 0.338 nan 8.240 nan 0.000 0.520 23 K N 0.054 120.475 120.400 0.036 0.000 2.362 23 K HA -0.003 4.318 4.320 0.001 0.000 0.200 23 K C 0.937 177.516 176.600 -0.036 0.000 1.046 23 K CA 0.923 57.209 56.287 -0.001 0.000 0.952 23 K CB -0.171 32.292 32.500 -0.062 0.000 0.753 23 K HN 0.381 nan 8.250 nan 0.000 0.466 24 D N 1.848 122.234 120.400 -0.024 0.000 2.183 24 D HA -0.065 4.575 4.640 0.001 0.000 0.203 24 D C -0.254 176.038 176.300 -0.013 0.000 0.969 24 D CA 1.169 55.154 54.000 -0.024 0.000 0.842 24 D CB 0.054 40.843 40.800 -0.018 0.000 0.957 24 D HN 0.275 nan 8.370 nan 0.000 0.484 25 D N 0.423 120.819 120.400 -0.006 0.000 2.513 25 D HA 0.176 4.816 4.640 0.001 0.000 0.295 25 D C -2.441 173.861 176.300 0.003 0.000 1.202 25 D CA -1.195 52.808 54.000 0.005 0.000 0.849 25 D CB 1.774 42.586 40.800 0.021 0.000 1.116 25 D HN 0.056 nan 8.370 nan 0.000 0.502 26 P HA 0.156 nan 4.420 nan 0.000 0.271 26 P C -0.653 176.654 177.300 0.013 0.000 1.233 26 P CA -0.480 62.630 63.100 0.016 0.000 0.789 26 P CB 1.186 32.918 31.700 0.053 0.000 0.951 27 L N 0.359 121.590 121.223 0.013 0.000 2.388 27 L HA 0.449 4.789 4.340 0.001 0.000 0.264 27 L C 0.228 177.140 176.870 0.070 0.000 0.998 27 L CA -0.090 54.773 54.840 0.039 0.000 0.817 27 L CB 1.968 44.044 42.059 0.029 0.000 1.338 27 L HN 0.244 nan 8.230 nan 0.000 0.414 28 T N 1.795 116.406 114.554 0.095 0.000 2.771 28 T HA 0.688 5.038 4.350 0.001 0.000 0.281 28 T C -0.657 174.134 174.700 0.151 0.000 0.982 28 T CA -0.391 61.769 62.100 0.100 0.000 0.978 28 T CB 1.214 70.127 68.868 0.076 0.000 0.930 28 T HN 0.224 nan 8.240 nan 0.000 0.447 29 V N 3.712 123.708 119.914 0.137 0.000 2.540 29 V HA 0.451 4.571 4.120 0.001 0.000 0.302 29 V C 0.222 176.379 176.094 0.105 0.000 1.035 29 V CA -0.848 61.553 62.300 0.169 0.000 0.873 29 V CB 2.030 33.943 31.823 0.151 0.000 0.992 29 V HN 0.934 nan 8.190 nan 0.000 0.428 30 T N 6.165 120.778 114.554 0.100 0.000 2.767 30 T HA 0.607 4.957 4.350 0.001 0.000 0.288 30 T C -0.577 174.108 174.700 -0.025 0.000 0.963 30 T CA -0.174 61.942 62.100 0.027 0.000 1.019 30 T CB 1.148 70.025 68.868 0.015 0.000 0.923 30 T HN 0.432 nan 8.240 nan 0.000 0.468 31 L N 3.332 124.494 121.223 -0.102 0.000 2.333 31 L HA 0.836 5.176 4.340 0.001 0.000 0.280 31 L C -0.123 176.508 176.870 -0.398 0.000 1.004 31 L CA -0.013 54.668 54.840 -0.265 0.000 0.820 31 L CB 1.256 43.158 42.059 -0.262 0.000 1.247 31 L HN 0.736 nan 8.230 nan 0.000 0.416 32 G N 3.777 112.245 108.800 -0.554 0.000 2.662 32 G HA2 0.619 4.579 3.960 0.001 0.000 0.302 32 G HA3 0.619 4.579 3.960 0.001 0.000 0.302 32 G C -1.701 172.790 174.900 -0.682 0.000 1.389 32 G CA -0.389 44.418 45.100 -0.487 0.000 0.998 32 G HN 0.369 nan 8.290 nan 0.000 0.502 33 F N 0.326 120.162 119.950 -0.189 0.000 2.492 33 F HA 0.659 5.186 4.527 0.001 0.000 0.327 33 F C 0.519 176.263 175.800 -0.094 0.000 1.079 33 F CA -0.773 57.097 58.000 -0.216 0.000 0.967 33 F CB 3.013 41.747 39.000 -0.443 0.000 1.169 33 F HN 0.260 nan 8.300 nan 0.000 0.472 34 T N 3.467 118.121 114.554 0.168 0.000 3.133 34 T HA 0.220 4.570 4.350 0.001 0.000 0.368 34 T C -0.801 173.954 174.700 0.090 0.000 1.190 34 T CA -0.417 61.755 62.100 0.120 0.000 1.282 34 T CB 0.289 69.260 68.868 0.173 0.000 1.042 34 T HN 0.364 nan 8.240 nan 0.000 0.536 35 L N 3.473 124.760 121.223 0.107 0.000 2.562 35 L HA 0.174 4.514 4.340 0.001 0.000 0.271 35 L C 1.310 178.290 176.870 0.183 0.000 1.167 35 L CA 0.881 55.815 54.840 0.156 0.000 0.917 35 L CB 0.342 42.484 42.059 0.137 0.000 1.187 35 L HN 0.566 nan 8.230 nan 0.000 0.482 36 Q N 2.115 121.950 119.800 0.059 0.000 2.200 36 Q HA 0.149 4.489 4.340 0.001 0.000 0.197 36 Q C -0.168 175.738 176.000 -0.156 0.000 0.953 36 Q CA 0.662 56.419 55.803 -0.076 0.000 0.851 36 Q CB 0.533 29.130 28.738 -0.234 0.000 0.938 36 Q HN 0.738 nan 8.270 nan 0.000 0.488 37 D N -1.443 118.917 120.400 -0.067 0.000 2.683 37 D HA 0.256 4.896 4.640 0.001 0.000 0.246 37 D C -1.690 174.653 176.300 0.071 0.000 1.238 37 D CA -0.514 53.414 54.000 -0.119 0.000 0.759 37 D CB 1.410 42.112 40.800 -0.163 0.000 1.349 37 D HN -0.056 nan 8.370 nan 0.000 0.426 38 I N 2.982 123.622 120.570 0.115 0.000 2.310 38 I HA 0.120 4.291 4.170 0.001 0.000 0.287 38 I C 1.650 177.797 176.117 0.049 0.000 1.073 38 I CA -0.560 60.732 61.300 -0.013 0.000 1.216 38 I CB 1.275 39.088 38.000 -0.312 0.000 1.415 38 I HN 0.302 nan 8.210 nan 0.000 0.480 39 V N 2.752 122.682 119.914 0.026 0.000 3.623 39 V HA 0.210 4.331 4.120 0.001 0.000 0.271 39 V C 0.501 176.632 176.094 0.062 0.000 1.248 39 V CA 0.522 62.849 62.300 0.045 0.000 1.156 39 V CB -0.763 31.060 31.823 -0.001 0.000 0.870 39 V HN 0.811 nan 8.190 nan 0.000 0.453 40 K N -0.352 120.067 120.400 0.032 0.000 2.609 40 K HA 0.543 4.864 4.320 0.001 0.000 0.261 40 K C -2.355 174.226 176.600 -0.031 0.000 0.945 40 K CA -0.542 55.765 56.287 0.033 0.000 0.898 40 K CB 2.482 34.990 32.500 0.014 0.000 1.349 40 K HN -0.095 nan 8.250 nan 0.000 0.420 41 V N 3.500 123.426 119.914 0.019 0.000 2.443 41 V HA 0.343 4.463 4.120 0.001 0.000 0.293 41 V C -1.294 174.811 176.094 0.020 0.000 1.021 41 V CA -0.563 61.734 62.300 -0.005 0.000 0.848 41 V CB 1.659 33.507 31.823 0.041 0.000 0.998 41 V HN 0.779 nan 8.190 nan 0.000 0.424 42 D N 3.025 123.413 120.400 -0.019 0.000 2.461 42 D HA 0.234 4.875 4.640 0.001 0.000 0.240 42 D C 1.194 177.485 176.300 -0.014 0.000 1.094 42 D CA 0.098 54.092 54.000 -0.010 0.000 0.868 42 D CB 2.046 42.833 40.800 -0.022 0.000 1.062 42 D HN 0.541 nan 8.370 nan 0.000 0.530 43 S N 1.762 117.464 115.700 0.004 0.000 2.383 43 S HA -0.196 4.274 4.470 0.001 0.000 0.227 43 S C 1.923 176.519 174.600 -0.006 0.000 1.026 43 S CA 1.316 59.516 58.200 0.000 0.000 0.981 43 S CB -0.277 62.930 63.200 0.013 0.000 0.818 43 S HN 0.397 nan 8.310 nan 0.000 0.472 44 S N 1.863 117.561 115.700 -0.003 0.000 2.447 44 S HA -0.085 4.386 4.470 0.001 0.000 0.233 44 S C 1.779 176.373 174.600 -0.011 0.000 1.006 44 S CA 1.337 59.534 58.200 -0.005 0.000 0.957 44 S CB -1.015 62.183 63.200 -0.002 0.000 0.773 44 S HN 0.844 nan 8.310 nan 0.000 0.507 45 T N -2.888 111.655 114.554 -0.018 0.000 2.975 45 T HA 0.297 4.647 4.350 0.001 0.000 0.261 45 T C 0.071 174.751 174.700 -0.034 0.000 0.984 45 T CA -0.015 62.072 62.100 -0.023 0.000 0.911 45 T CB -0.292 68.562 68.868 -0.023 0.000 1.127 45 T HN 0.272 nan 8.240 nan 0.000 0.514 46 N N 1.782 120.456 118.700 -0.044 0.000 2.771 46 N HA -0.126 4.615 4.740 0.001 0.000 0.249 46 N C -0.670 174.775 175.510 -0.109 0.000 1.069 46 N CA 0.929 53.942 53.050 -0.063 0.000 0.688 46 N CB -1.337 37.125 38.487 -0.042 0.000 0.928 46 N HN 0.874 nan 8.380 nan 0.000 0.551 47 E N -0.210 119.909 120.200 -0.134 0.000 2.272 47 E HA 0.642 4.992 4.350 0.001 0.000 0.269 47 E C -1.254 175.189 176.600 -0.263 0.000 0.877 47 E CA -0.735 55.545 56.400 -0.199 0.000 0.755 47 E CB 1.887 31.519 29.700 -0.114 0.000 1.192 47 E HN 0.006 nan 8.360 nan 0.000 0.422 48 V N 3.297 122.923 119.914 -0.480 0.000 2.709 48 V HA 0.347 4.468 4.120 0.001 0.000 0.308 48 V C -1.049 174.874 176.094 -0.286 0.000 1.062 48 V CA -0.951 61.088 62.300 -0.436 0.000 0.901 48 V CB 2.130 33.623 31.823 -0.549 0.000 1.003 48 V HN 0.703 nan 8.190 nan 0.000 0.425 49 D N 3.747 124.090 120.400 -0.095 0.000 2.192 49 D HA 0.752 5.393 4.640 0.001 0.000 0.246 49 D C -0.654 175.694 176.300 0.079 0.000 1.042 49 D CA -0.087 53.928 54.000 0.025 0.000 0.847 49 D CB 2.012 42.813 40.800 0.001 0.000 1.186 49 D HN 0.307 nan 8.370 nan 0.000 0.461 50 L N 0.984 122.303 121.223 0.159 0.000 2.388 50 L HA 0.655 4.995 4.340 0.001 0.000 0.264 50 L C -0.905 176.003 176.870 0.064 0.000 0.998 50 L CA -1.139 53.809 54.840 0.180 0.000 0.817 50 L CB 2.371 44.647 42.059 0.362 0.000 1.338 50 L HN -0.004 nan 8.230 nan 0.000 0.414 51 V N 2.506 122.436 119.914 0.026 0.000 2.577 51 V HA 0.624 4.745 4.120 0.001 0.000 0.303 51 V C -1.234 174.821 176.094 -0.063 0.000 1.042 51 V CA -0.516 61.698 62.300 -0.143 0.000 0.872 51 V CB 1.693 33.440 31.823 -0.127 0.000 0.998 51 V HN 0.753 nan 8.190 nan 0.000 0.423 52 Y N 3.005 123.246 120.300 -0.098 0.000 2.779 52 Y HA 0.744 5.294 4.550 0.001 0.000 0.340 52 Y C -2.172 173.651 175.900 -0.129 0.000 1.252 52 Y CA -1.678 56.325 58.100 -0.162 0.000 1.072 52 Y CB 1.176 39.631 38.460 -0.008 0.000 1.343 52 Y HN 0.401 nan 8.280 nan 0.000 0.450 53 Y N 1.197 121.689 120.300 0.321 0.000 2.331 53 Y HA 0.396 4.946 4.550 0.001 0.000 0.338 53 Y C -0.013 176.030 175.900 0.239 0.000 0.976 53 Y CA -1.465 56.740 58.100 0.174 0.000 1.137 53 Y CB 1.573 40.062 38.460 0.049 0.000 1.172 53 Y HN 0.643 nan 8.280 nan 0.000 0.478 54 E N 3.899 124.295 120.200 0.327 0.000 2.115 54 E HA 0.178 4.528 4.350 0.001 0.000 0.282 54 E C -1.009 175.468 176.600 -0.206 0.000 0.987 54 E CA -0.569 55.850 56.400 0.032 0.000 0.797 54 E CB 0.805 30.625 29.700 0.199 0.000 1.086 54 E HN 0.727 nan 8.360 nan 0.000 0.397 55 Q N 3.929 123.555 119.800 -0.289 0.000 2.271 55 Q HA 0.228 4.569 4.340 0.001 0.000 0.258 55 Q C -1.178 174.685 176.000 -0.228 0.000 0.936 55 Q CA -0.479 55.178 55.803 -0.245 0.000 0.909 55 Q CB 1.361 30.000 28.738 -0.167 0.000 1.253 55 Q HN 0.609 nan 8.270 nan 0.000 0.440 56 Q N 3.020 122.748 119.800 -0.121 0.000 2.305 56 Q HA 0.499 4.839 4.340 0.001 0.000 0.271 56 Q C -1.298 174.845 176.000 0.239 0.000 1.046 56 Q CA -0.566 55.294 55.803 0.096 0.000 0.798 56 Q CB 2.717 31.609 28.738 0.256 0.000 1.286 56 Q HN 0.456 nan 8.270 nan 0.000 0.435 57 R N 1.677 122.317 120.500 0.234 0.000 2.686 57 R HA 0.705 5.045 4.340 0.001 0.000 0.286 57 R C -1.526 174.989 176.300 0.358 0.000 0.969 57 R CA -0.583 55.613 56.100 0.160 0.000 0.898 57 R CB 1.680 31.998 30.300 0.030 0.000 1.183 57 R HN 0.721 nan 8.270 nan 0.000 0.456 58 W N 0.864 122.194 121.300 0.051 0.000 2.989 58 W HA 0.521 5.181 4.660 0.001 0.000 0.344 58 W C -2.082 174.442 176.519 0.008 0.000 1.233 58 W CA -1.004 56.372 57.345 0.051 0.000 1.187 58 W CB 0.948 30.485 29.460 0.129 0.000 1.443 58 W HN 0.300 nan 8.180 nan 0.000 0.573 59 K N 1.962 122.448 120.400 0.143 0.000 2.427 59 K HA 0.716 5.037 4.320 0.001 0.000 0.252 59 K C -1.808 174.809 176.600 0.028 0.000 0.931 59 K CA -0.776 55.500 56.287 -0.018 0.000 0.793 59 K CB 1.642 34.121 32.500 -0.036 0.000 1.211 59 K HN 0.712 nan 8.250 nan 0.000 0.426 60 L N 4.252 125.450 121.223 -0.042 0.000 2.404 60 L HA 0.296 4.636 4.340 0.001 0.000 0.272 60 L C 0.572 177.401 176.870 -0.069 0.000 0.980 60 L CA -0.959 53.815 54.840 -0.110 0.000 0.836 60 L CB 1.722 43.668 42.059 -0.189 0.000 1.238 60 L HN 0.696 nan 8.230 nan 0.000 0.408 61 N N 0.776 119.441 118.700 -0.059 0.000 2.184 61 N HA -0.196 4.544 4.740 0.001 0.000 0.190 61 N C 1.784 177.301 175.510 0.012 0.000 1.011 61 N CA 1.728 54.769 53.050 -0.016 0.000 0.867 61 N CB -0.093 38.390 38.487 -0.006 0.000 0.993 61 N HN 0.725 nan 8.380 nan 0.000 0.433 62 S N 0.098 115.800 115.700 0.003 0.000 2.447 62 S HA -0.029 4.441 4.470 0.001 0.000 0.233 62 S C 1.354 175.979 174.600 0.041 0.000 1.006 62 S CA 0.519 58.739 58.200 0.032 0.000 0.957 62 S CB -0.322 62.908 63.200 0.050 0.000 0.773 62 S HN 0.262 nan 8.310 nan 0.000 0.507 63 L N 0.951 122.205 121.223 0.052 0.000 3.036 63 L HA 0.504 4.845 4.340 0.001 0.000 0.237 63 L C -0.101 176.930 176.870 0.268 0.000 1.319 63 L CA -0.264 54.647 54.840 0.118 0.000 1.112 63 L CB 0.002 42.118 42.059 0.095 0.000 1.480 63 L HN 0.284 nan 8.230 nan 0.000 0.506 64 M N 0.915 120.651 119.600 0.228 0.000 2.364 64 M HA 0.523 5.003 4.480 0.001 0.000 0.334 64 M C -1.079 175.444 176.300 0.373 0.000 1.107 64 M CA -0.270 55.144 55.300 0.190 0.000 0.988 64 M CB 1.506 34.154 32.600 0.079 0.000 1.673 64 M HN 0.212 nan 8.290 nan 0.000 0.441 65 W N 2.336 123.685 121.300 0.082 0.000 3.005 65 W HA 0.641 5.301 4.660 0.000 0.000 0.343 65 W C -2.213 174.381 176.519 0.125 0.000 1.243 65 W CA -0.935 56.474 57.345 0.107 0.000 1.186 65 W CB 0.456 29.954 29.460 0.063 0.000 1.453 65 W HN 0.610 nan 8.180 nan 0.000 0.575 66 D N 1.396 121.989 120.400 0.322 0.000 2.414 66 D HA 0.454 5.095 4.640 0.001 0.000 0.232 66 D C -1.746 174.735 176.300 0.302 0.000 1.070 66 D CA -2.546 51.522 54.000 0.113 0.000 0.839 66 D CB 2.461 43.309 40.800 0.079 0.000 1.079 66 D HN 0.038 nan 8.370 nan 0.000 0.521 67 P HA -0.136 nan 4.420 nan 0.000 0.218 67 P C 0.903 178.310 177.300 0.179 0.000 1.146 67 P CA 0.877 64.129 63.100 0.254 0.000 0.813 67 P CB 0.151 31.859 31.700 0.014 0.000 0.778 68 N N -0.199 118.539 118.700 0.064 0.000 2.272 68 N HA -0.161 4.579 4.740 0.001 0.000 0.185 68 N C 1.110 176.589 175.510 -0.051 0.000 1.014 68 N CA 1.007 54.060 53.050 0.004 0.000 0.870 68 N CB -0.170 38.305 38.487 -0.020 0.000 0.975 68 N HN 0.446 nan 8.380 nan 0.000 0.433 69 E N -0.681 119.452 120.200 -0.111 0.000 2.479 69 E HA -0.006 4.344 4.350 0.001 0.000 0.193 69 E C -0.309 175.845 176.600 -0.743 0.000 1.049 69 E CA 0.263 56.408 56.400 -0.424 0.000 0.870 69 E CB 0.287 29.673 29.700 -0.524 0.000 0.944 69 E HN 0.401 nan 8.360 nan 0.000 0.492 70 Y N -0.133 120.201 120.300 0.057 0.000 2.614 70 Y HA 0.314 4.865 4.550 0.000 0.000 0.296 70 Y C 0.997 176.926 175.900 0.049 0.000 0.942 70 Y CA -0.562 57.560 58.100 0.036 0.000 1.111 70 Y CB 1.060 39.544 38.460 0.039 0.000 1.182 70 Y HN 0.060 nan 8.280 nan 0.000 0.624 71 G N 1.309 110.174 108.800 0.109 0.000 2.212 71 G HA2 -0.434 3.526 3.960 0.001 0.000 0.267 71 G HA3 -0.434 3.526 3.960 0.001 0.000 0.267 71 G C 0.370 175.329 174.900 0.098 0.000 1.002 71 G CA 0.833 45.983 45.100 0.083 0.000 0.729 71 G HN 0.792 nan 8.290 nan 0.000 0.517 72 N N -1.937 116.836 118.700 0.123 0.000 2.816 72 N HA -0.150 4.590 4.740 0.001 0.000 0.247 72 N C 0.060 175.661 175.510 0.152 0.000 1.100 72 N CA 0.708 53.821 53.050 0.105 0.000 0.687 72 N CB -0.999 37.522 38.487 0.056 0.000 1.003 72 N HN 0.630 nan 8.380 nan 0.000 0.554 73 I N 0.971 121.692 120.570 0.253 0.000 2.312 73 I HA 0.109 4.280 4.170 0.001 0.000 0.291 73 I C 1.790 178.186 176.117 0.466 0.000 1.031 73 I CA -0.134 61.359 61.300 0.321 0.000 1.293 73 I CB 1.020 39.200 38.000 0.300 0.000 1.403 73 I HN 0.266 nan 8.210 nan 0.000 0.484 74 T N 0.583 115.354 114.554 0.362 0.000 3.037 74 T HA 0.128 4.478 4.350 0.001 0.000 0.251 74 T C 0.250 175.167 174.700 0.362 0.000 1.079 74 T CA 0.006 62.338 62.100 0.386 0.000 1.067 74 T CB 0.027 69.064 68.868 0.281 0.000 0.948 74 T HN 0.699 nan 8.240 nan 0.000 0.496 75 D N 0.275 120.953 120.400 0.463 0.000 2.692 75 D HA 0.457 5.097 4.640 0.001 0.000 0.290 75 D C -1.173 175.425 176.300 0.496 0.000 1.281 75 D CA -0.833 53.434 54.000 0.445 0.000 0.804 75 D CB 1.280 42.161 40.800 0.134 0.000 1.331 75 D HN 0.337 nan 8.370 nan 0.000 0.432 76 F N -2.114 117.935 119.950 0.165 0.000 2.741 76 F HA 0.731 5.258 4.527 0.000 0.000 0.311 76 F C -1.522 174.312 175.800 0.058 0.000 1.149 76 F CA -1.145 56.902 58.000 0.078 0.000 0.930 76 F CB 1.015 40.026 39.000 0.020 0.000 1.312 76 F HN 0.166 nan 8.300 nan 0.000 0.450 77 R N 0.614 121.197 120.500 0.139 0.000 2.540 77 R HA 0.799 5.139 4.340 0.001 0.000 0.287 77 R C -0.798 175.589 176.300 0.145 0.000 0.980 77 R CA -0.634 55.484 56.100 0.029 0.000 0.966 77 R CB 1.752 32.076 30.300 0.040 0.000 1.106 77 R HN 0.921 nan 8.270 nan 0.000 0.480 78 T N -0.180 114.399 114.554 0.041 0.000 2.885 78 T HA 0.228 4.578 4.350 0.001 0.000 0.322 78 T C -0.994 173.694 174.700 -0.019 0.000 1.387 78 T CA -0.642 61.505 62.100 0.078 0.000 1.041 78 T CB 1.131 70.132 68.868 0.221 0.000 1.287 78 T HN 0.548 nan 8.240 nan 0.000 0.491 79 S N 2.335 118.011 115.700 -0.041 0.000 2.558 79 S HA 0.308 4.778 4.470 0.001 0.000 0.293 79 S C 1.730 176.265 174.600 -0.108 0.000 1.292 79 S CA 0.364 58.524 58.200 -0.066 0.000 1.063 79 S CB 0.197 63.354 63.200 -0.072 0.000 0.831 79 S HN 1.051 nan 8.310 nan 0.000 0.499 80 A N 4.572 127.317 122.820 -0.125 0.000 2.125 80 A HA 0.174 4.494 4.320 0.001 0.000 0.219 80 A C 2.203 179.696 177.584 -0.153 0.000 1.156 80 A CA 1.440 53.355 52.037 -0.205 0.000 0.671 80 A CB -1.021 17.733 19.000 -0.411 0.000 0.794 80 A HN 1.345 nan 8.150 nan 0.000 0.459 81 A N -0.441 122.307 122.820 -0.119 0.000 2.206 81 A HA 0.007 4.327 4.320 0.001 0.000 0.211 81 A C 1.316 178.834 177.584 -0.110 0.000 1.158 81 A CA 1.183 53.163 52.037 -0.094 0.000 0.761 81 A CB -0.226 18.730 19.000 -0.073 0.000 0.801 81 A HN 0.446 nan 8.150 nan 0.000 0.473 82 D N -0.140 120.152 120.400 -0.180 0.000 2.305 82 D HA 0.123 4.763 4.640 0.001 0.000 0.206 82 D C 1.059 177.234 176.300 -0.209 0.000 0.974 82 D CA 0.686 54.480 54.000 -0.343 0.000 0.871 82 D CB 0.106 40.492 40.800 -0.690 0.000 0.947 82 D HN 0.730 nan 8.370 nan 0.000 0.516 83 I N -3.989 116.577 120.570 -0.007 0.000 3.237 83 I HA 0.558 4.729 4.170 0.001 0.000 0.308 83 I C -0.674 175.611 176.117 0.279 0.000 1.093 83 I CA -1.316 60.136 61.300 0.253 0.000 1.001 83 I CB 1.706 39.909 38.000 0.338 0.000 1.245 83 I HN -0.229 nan 8.210 nan 0.000 0.485 84 W N 2.571 124.013 121.300 0.237 0.000 2.313 84 W HA 0.629 5.290 4.660 0.000 0.000 0.328 84 W C -0.854 175.720 176.519 0.091 0.000 1.197 84 W CA 0.261 57.712 57.345 0.177 0.000 1.235 84 W CB 1.275 30.915 29.460 0.299 0.000 1.158 84 W HN 0.747 nan 8.180 nan 0.000 0.578 85 T N 3.524 117.476 114.554 -1.004 0.000 2.952 85 T HA 0.468 4.818 4.350 0.001 0.000 0.305 85 T C -2.659 171.000 174.700 -1.735 0.000 1.064 85 T CA -2.018 59.376 62.100 -1.176 0.000 1.008 85 T CB 1.402 69.935 68.868 -0.559 0.000 1.078 85 T HN 0.179 nan 8.240 nan 0.000 0.459 86 P HA 0.110 nan 4.420 nan 0.000 0.269 86 P C 0.143 177.206 177.300 -0.395 0.000 1.205 86 P CA 0.019 62.616 63.100 -0.837 0.000 0.780 86 P CB 0.350 31.808 31.700 -0.403 0.000 0.858 87 D N 0.726 121.079 120.400 -0.080 0.000 2.587 87 D HA 0.045 4.686 4.640 0.001 0.000 0.233 87 D C 0.034 176.427 176.300 0.156 0.000 1.213 87 D CA -0.067 53.965 54.000 0.052 0.000 0.827 87 D CB -0.563 40.340 40.800 0.171 0.000 1.006 87 D HN 0.073 nan 8.370 nan 0.000 0.490 88 I N 1.666 122.309 120.570 0.120 0.000 2.671 88 I HA 0.086 4.256 4.170 0.001 0.000 0.285 88 I C 0.272 176.512 176.117 0.204 0.000 1.148 88 I CA 0.506 61.910 61.300 0.174 0.000 1.386 88 I CB -0.600 37.486 38.000 0.143 0.000 1.406 88 I HN -0.066 nan 8.210 nan 0.000 0.540 89 T N 4.739 119.412 114.554 0.198 0.000 2.906 89 T HA 0.615 4.965 4.350 0.001 0.000 0.295 89 T C 0.059 174.673 174.700 -0.144 0.000 1.061 89 T CA -0.659 61.517 62.100 0.128 0.000 1.000 89 T CB 2.135 71.121 68.868 0.197 0.000 1.103 89 T HN 0.647 nan 8.240 nan 0.000 0.486 90 A N 1.327 123.921 122.820 -0.376 0.000 2.451 90 A HA 0.403 4.724 4.320 0.001 0.000 0.266 90 A C 0.248 177.742 177.584 -0.150 0.000 1.119 90 A CA -0.133 51.420 52.037 -0.808 0.000 0.786 90 A CB -0.285 18.209 19.000 -0.844 0.000 1.061 90 A HN 0.883 nan 8.150 nan 0.000 0.503 91 Y N 1.569 121.812 120.300 -0.094 0.000 2.516 91 Y HA 0.014 4.565 4.550 0.001 0.000 0.291 91 Y C 1.959 177.897 175.900 0.063 0.000 1.131 91 Y CA 1.048 59.200 58.100 0.087 0.000 1.281 91 Y CB 0.056 38.511 38.460 -0.009 0.000 1.013 91 Y HN 0.553 nan 8.280 nan 0.000 0.554 92 S N -0.763 115.014 115.700 0.128 0.000 2.650 92 S HA 0.080 4.550 4.470 0.001 0.000 0.240 92 S C 0.614 175.292 174.600 0.131 0.000 1.007 92 S CA -0.203 58.072 58.200 0.124 0.000 0.984 92 S CB -0.200 63.077 63.200 0.129 0.000 0.910 92 S HN 0.367 nan 8.310 nan 0.000 0.509 93 S N 1.555 117.309 115.700 0.090 0.000 2.573 93 S HA 0.107 4.577 4.470 0.001 0.000 0.277 93 S C 1.203 175.855 174.600 0.087 0.000 1.346 93 S CA 0.417 58.678 58.200 0.101 0.000 1.034 93 S CB 0.955 64.183 63.200 0.046 0.000 0.879 93 S HN 0.398 nan 8.310 nan 0.000 0.528 94 T N -0.388 114.212 114.554 0.077 0.000 2.971 94 T HA 0.354 4.704 4.350 0.001 0.000 0.252 94 T C 0.538 175.252 174.700 0.023 0.000 1.022 94 T CA -0.471 61.654 62.100 0.042 0.000 0.980 94 T CB -0.069 68.813 68.868 0.023 0.000 1.044 94 T HN 0.701 nan 8.240 nan 0.000 0.501 95 R N 0.997 121.513 120.500 0.026 0.000 2.888 95 R HA 0.617 4.957 4.340 0.001 0.000 0.264 95 R C -3.120 173.185 176.300 0.007 0.000 1.045 95 R CA -2.306 53.800 56.100 0.011 0.000 0.962 95 R CB 0.699 31.003 30.300 0.008 0.000 1.210 95 R HN 0.058 nan 8.270 nan 0.000 0.479 96 P HA 0.072 nan 4.420 nan 0.000 0.271 96 P C -0.415 176.885 177.300 0.000 0.000 1.218 96 P CA -0.427 62.663 63.100 -0.015 0.000 0.780 96 P CB 0.515 32.200 31.700 -0.024 0.000 0.901 97 V N 2.888 122.806 119.914 0.007 0.000 2.999 97 V HA -0.022 4.098 4.120 0.001 0.000 0.307 97 V C 0.659 176.755 176.094 0.003 0.000 1.084 97 V CA 0.335 62.648 62.300 0.020 0.000 1.155 97 V CB -0.200 31.650 31.823 0.046 0.000 0.975 97 V HN 0.499 nan 8.190 nan 0.000 0.490 98 Q N 2.075 121.870 119.800 -0.009 0.000 2.333 98 Q HA 0.477 4.817 4.340 0.001 0.000 0.268 98 Q C -1.200 174.788 176.000 -0.021 0.000 1.007 98 Q CA -0.733 55.062 55.803 -0.014 0.000 0.810 98 Q CB 2.221 30.947 28.738 -0.020 0.000 1.264 98 Q HN 0.547 nan 8.270 nan 0.000 0.452 99 V N 4.696 124.608 119.914 -0.004 0.000 2.455 99 V HA 0.082 4.202 4.120 0.001 0.000 0.273 99 V C 0.607 176.701 176.094 -0.000 0.000 1.045 99 V CA 0.107 62.410 62.300 0.006 0.000 0.976 99 V CB 0.375 32.218 31.823 0.032 0.000 0.993 99 V HN 0.686 nan 8.190 nan 0.000 0.475 100 L N 5.086 126.307 121.223 -0.004 0.000 2.928 100 L HA 0.413 4.754 4.340 0.001 0.000 0.246 100 L C 0.447 177.328 176.870 0.018 0.000 1.239 100 L CA 0.033 54.872 54.840 -0.001 0.000 1.035 100 L CB -0.287 41.762 42.059 -0.016 0.000 1.360 100 L HN 0.785 nan 8.230 nan 0.000 0.529 101 S N -2.292 113.422 115.700 0.024 0.000 2.611 101 S HA 0.672 5.142 4.470 0.001 0.000 0.268 101 S C -3.042 171.576 174.600 0.029 0.000 1.156 101 S CA -1.161 57.053 58.200 0.025 0.000 0.817 101 S CB 1.246 64.461 63.200 0.025 0.000 1.122 101 S HN -0.174 nan 8.310 nan 0.000 0.466 102 P HA 0.346 nan 4.420 nan 0.000 0.270 102 P C -1.135 176.205 177.300 0.065 0.000 1.223 102 P CA -0.220 62.898 63.100 0.031 0.000 0.785 102 P CB 0.171 31.881 31.700 0.017 0.000 0.923 103 Q N 1.425 121.274 119.800 0.082 0.000 2.508 103 Q HA 0.519 4.859 4.340 0.001 0.000 0.247 103 Q C -0.781 175.273 176.000 0.091 0.000 1.047 103 Q CA -0.057 55.842 55.803 0.159 0.000 0.783 103 Q CB 0.482 29.308 28.738 0.146 0.000 1.172 103 Q HN 0.392 nan 8.270 nan 0.000 0.515 104 I N 1.114 121.756 120.570 0.119 0.000 2.569 104 I HA 0.700 4.870 4.170 0.001 0.000 0.290 104 I C -0.677 175.481 176.117 0.067 0.000 1.088 104 I CA -0.930 60.397 61.300 0.045 0.000 1.047 104 I CB 2.063 40.080 38.000 0.027 0.000 1.237 104 I HN 0.436 nan 8.210 nan 0.000 0.421 105 A N 4.787 127.599 122.820 -0.012 0.000 2.322 105 A HA 0.839 5.159 4.320 0.001 0.000 0.327 105 A C -1.132 176.380 177.584 -0.121 0.000 1.134 105 A CA -0.673 51.342 52.037 -0.038 0.000 0.831 105 A CB 2.012 20.939 19.000 -0.120 0.000 1.288 105 A HN 0.483 nan 8.150 nan 0.000 0.472 106 V N 1.247 121.068 119.914 -0.155 0.000 2.483 106 V HA 0.668 4.789 4.120 0.001 0.000 0.295 106 V C -0.958 174.943 176.094 -0.322 0.000 1.035 106 V CA -0.315 61.853 62.300 -0.219 0.000 0.896 106 V CB 1.577 33.319 31.823 -0.135 0.000 0.986 106 V HN 0.730 nan 8.190 nan 0.000 0.447 107 V N 5.389 125.028 119.914 -0.459 0.000 2.531 107 V HA 0.525 4.646 4.120 0.001 0.000 0.301 107 V C 0.050 176.095 176.094 -0.082 0.000 1.034 107 V CA -0.481 61.591 62.300 -0.380 0.000 0.865 107 V CB 2.036 33.500 31.823 -0.598 0.000 0.995 107 V HN 0.963 nan 8.190 nan 0.000 0.424 108 T N 2.823 117.308 114.554 -0.114 0.000 2.902 108 T HA 0.291 4.641 4.350 0.001 0.000 0.283 108 T C 1.322 175.583 174.700 -0.732 0.000 1.009 108 T CA -0.268 61.663 62.100 -0.283 0.000 1.051 108 T CB 0.821 69.453 68.868 -0.393 0.000 0.999 108 T HN 0.922 nan 8.240 nan 0.000 0.474 109 H N 1.710 120.017 119.070 -1.271 0.000 2.539 109 H HA -0.132 4.424 4.556 0.001 0.000 0.292 109 H C 0.925 175.676 175.328 -0.961 0.000 1.069 109 H CA 1.573 56.281 56.048 -2.234 0.000 1.244 109 H CB -0.029 28.675 29.762 -1.764 0.000 1.365 109 H HN 0.653 nan 8.280 nan 0.000 0.575 110 D N -0.493 119.429 120.400 -0.796 0.000 2.349 110 D HA 0.099 4.740 4.640 0.001 0.000 0.214 110 D C 1.639 177.794 176.300 -0.242 0.000 1.063 110 D CA 0.608 54.379 54.000 -0.382 0.000 0.847 110 D CB -0.129 40.449 40.800 -0.370 0.000 0.933 110 D HN 0.563 nan 8.370 nan 0.000 0.513 111 G N -0.171 108.488 108.800 -0.236 0.000 2.176 111 G HA2 -0.250 3.710 3.960 0.001 0.000 0.232 111 G HA3 -0.250 3.710 3.960 0.001 0.000 0.232 111 G C 0.376 175.166 174.900 -0.184 0.000 0.986 111 G CA 0.166 45.193 45.100 -0.121 0.000 0.643 111 G HN 0.412 nan 8.290 nan 0.000 0.522 112 S N -0.815 114.741 115.700 -0.240 0.000 2.589 112 S HA 0.596 5.067 4.470 0.001 0.000 0.265 112 S C 0.253 174.621 174.600 -0.387 0.000 1.342 112 S CA 0.428 58.459 58.200 -0.282 0.000 1.005 112 S CB 2.074 65.129 63.200 -0.242 0.000 0.909 112 S HN 1.057 nan 8.310 nan 0.000 0.555 113 V N 2.314 121.891 119.914 -0.562 0.000 2.969 113 V HA 0.597 4.717 4.120 0.001 0.000 0.304 113 V C -0.662 175.054 176.094 -0.630 0.000 1.192 113 V CA -0.646 61.204 62.300 -0.751 0.000 0.962 113 V CB 1.963 32.934 31.823 -1.420 0.000 1.045 113 V HN 0.917 nan 8.190 nan 0.000 0.428 114 M N 5.924 125.303 119.600 -0.367 0.000 2.365 114 M HA 0.781 5.261 4.480 0.001 0.000 0.287 114 M C -2.523 173.830 176.300 0.088 0.000 1.154 114 M CA -0.462 54.770 55.300 -0.114 0.000 0.941 114 M CB 2.348 34.891 32.600 -0.095 0.000 1.704 114 M HN 0.786 nan 8.290 nan 0.000 0.479 115 F N 4.127 124.041 119.950 -0.059 0.000 2.574 115 F HA 0.745 5.273 4.527 0.000 0.000 0.313 115 F C -2.152 173.649 175.800 0.002 0.000 1.130 115 F CA -1.575 56.409 58.000 -0.027 0.000 0.936 115 F CB 0.790 39.798 39.000 0.013 0.000 1.219 115 F HN 0.349 nan 8.300 nan 0.000 0.445 116 I N 4.769 125.202 120.570 -0.228 0.000 2.460 116 I HA 0.443 4.613 4.170 0.001 0.000 0.277 116 I C -2.559 173.421 176.117 -0.229 0.000 1.057 116 I CA -1.927 59.191 61.300 -0.304 0.000 1.179 116 I CB 0.621 38.513 38.000 -0.181 0.000 1.329 116 I HN 0.324 nan 8.210 nan 0.000 0.478 117 P HA 0.430 nan 4.420 nan 0.000 0.277 117 P C -0.310 177.015 177.300 0.042 0.000 1.240 117 P CA -0.480 62.584 63.100 -0.059 0.000 0.798 117 P CB 0.994 32.692 31.700 -0.003 0.000 0.979 118 A N 2.635 125.519 122.820 0.108 0.000 2.322 118 A HA 0.489 4.809 4.320 0.001 0.000 0.269 118 A C -0.252 177.327 177.584 -0.007 0.000 1.094 118 A CA -0.136 52.025 52.037 0.206 0.000 0.807 118 A CB 0.178 19.327 19.000 0.248 0.000 1.047 118 A HN 0.578 nan 8.150 nan 0.000 0.487 119 Q N 0.407 120.092 119.800 -0.192 0.000 2.353 119 Q HA 0.344 4.684 4.340 0.001 0.000 0.275 119 Q C -1.239 174.510 176.000 -0.417 0.000 1.029 119 Q CA -0.624 54.994 55.803 -0.309 0.000 0.848 119 Q CB 2.651 31.164 28.738 -0.375 0.000 1.390 119 Q HN 0.782 nan 8.270 nan 0.000 0.401 120 R N 2.182 122.555 120.500 -0.212 0.000 2.265 120 R HA 0.500 4.840 4.340 0.001 0.000 0.328 120 R C -1.440 174.828 176.300 -0.054 0.000 0.969 120 R CA -0.530 55.486 56.100 -0.138 0.000 0.832 120 R CB 0.689 30.946 30.300 -0.072 0.000 1.139 120 R HN 0.553 nan 8.270 nan 0.000 0.457 121 L N 2.870 124.107 121.223 0.023 0.000 2.322 121 L HA 0.449 4.790 4.340 0.001 0.000 0.281 121 L C -1.109 175.888 176.870 0.212 0.000 1.014 121 L CA 0.028 54.968 54.840 0.165 0.000 0.815 121 L CB 2.283 44.550 42.059 0.347 0.000 1.247 121 L HN 0.490 nan 8.230 nan 0.000 0.421 122 S N 5.384 121.184 115.700 0.168 0.000 2.474 122 S HA 0.717 5.188 4.470 0.001 0.000 0.321 122 S C -0.785 173.926 174.600 0.184 0.000 1.080 122 S CA -0.411 57.861 58.200 0.119 0.000 1.106 122 S CB 0.504 63.728 63.200 0.040 0.000 0.984 122 S HN 0.502 nan 8.310 nan 0.000 0.464 123 F N 0.060 120.022 119.950 0.020 0.000 2.664 123 F HA 0.704 5.231 4.527 0.001 0.000 0.329 123 F C -0.644 175.166 175.800 0.017 0.000 1.090 123 F CA -1.748 56.261 58.000 0.014 0.000 0.978 123 F CB 0.899 39.906 39.000 0.012 0.000 1.378 123 F HN 0.264 nan 8.300 nan 0.000 0.495 124 M N 2.642 122.321 119.600 0.133 0.000 2.292 124 M HA 0.341 4.822 4.480 0.001 0.000 0.342 124 M C -1.104 175.175 176.300 -0.034 0.000 1.538 124 M CA 0.177 55.488 55.300 0.019 0.000 1.163 124 M CB 0.240 32.901 32.600 0.101 0.000 1.823 124 M HN 0.704 nan 8.290 nan 0.000 0.462 125 c N 4.213 122.701 118.600 -0.187 0.000 2.832 125 c HA 0.252 4.823 4.570 0.001 0.000 0.383 125 c C -1.072 172.968 174.090 -0.083 0.000 1.046 125 c CA -1.023 55.238 56.329 -0.114 0.000 1.242 125 c CB 1.253 43.653 42.510 -0.183 0.000 1.693 125 c HN 0.844 nan 8.230 nan 0.000 0.497 126 D N 6.692 127.074 120.400 -0.030 0.000 2.352 126 D HA 0.336 4.976 4.640 0.001 0.000 0.245 126 D C -1.279 175.000 176.300 -0.035 0.000 1.224 126 D CA -1.575 52.407 54.000 -0.030 0.000 0.879 126 D CB 1.320 42.109 40.800 -0.017 0.000 1.057 126 D HN 0.518 nan 8.370 nan 0.000 0.491 127 P HA 0.064 nan 4.420 nan 0.000 0.262 127 P C -0.014 177.250 177.300 -0.060 0.000 1.304 127 P CA -0.166 62.904 63.100 -0.051 0.000 0.859 127 P CB -0.332 31.367 31.700 -0.002 0.000 1.310 128 T N -2.093 112.436 114.554 -0.042 0.000 2.871 128 T HA 0.378 4.728 4.350 0.001 0.000 0.296 128 T C 1.264 175.932 174.700 -0.054 0.000 0.998 128 T CA 0.774 62.854 62.100 -0.033 0.000 1.162 128 T CB 0.086 68.941 68.868 -0.022 0.000 0.947 128 T HN 0.289 nan 8.240 nan 0.000 0.536 129 G N 1.567 110.338 108.800 -0.048 0.000 2.211 129 G HA2 -0.281 3.679 3.960 0.001 0.000 0.201 129 G HA3 -0.281 3.679 3.960 0.001 0.000 0.201 129 G C 0.771 175.623 174.900 -0.081 0.000 0.997 129 G CA 0.147 45.211 45.100 -0.060 0.000 0.652 129 G HN 1.121 nan 8.290 nan 0.000 0.500 130 V N 2.276 122.135 119.914 -0.092 0.000 2.594 130 V HA -0.033 4.087 4.120 0.001 0.000 0.253 130 V C 2.301 178.414 176.094 0.031 0.000 1.069 130 V CA 2.880 65.123 62.300 -0.096 0.000 1.082 130 V CB -0.213 31.578 31.823 -0.054 0.000 0.680 130 V HN 0.644 nan 8.190 nan 0.000 0.469 131 D N 0.107 120.531 120.400 0.039 0.000 2.363 131 D HA 0.001 4.641 4.640 0.001 0.000 0.226 131 D C 0.811 177.127 176.300 0.026 0.000 1.020 131 D CA 0.783 54.814 54.000 0.051 0.000 0.892 131 D CB -0.067 40.760 40.800 0.045 0.000 0.900 131 D HN 0.628 nan 8.370 nan 0.000 0.531 132 S N -1.307 114.397 115.700 0.007 0.000 2.634 132 S HA 0.280 4.750 4.470 0.001 0.000 0.296 132 S C 0.870 175.467 174.600 -0.005 0.000 1.104 132 S CA -0.839 57.360 58.200 -0.001 0.000 0.920 132 S CB 2.777 65.971 63.200 -0.009 0.000 1.111 132 S HN -0.114 nan 8.310 nan 0.000 0.493 133 E N 0.871 121.069 120.200 -0.003 0.000 2.108 133 E HA -0.268 4.082 4.350 0.001 0.000 0.203 133 E C 1.489 178.080 176.600 -0.015 0.000 1.022 133 E CA 2.157 58.555 56.400 -0.004 0.000 0.823 133 E CB -0.266 29.432 29.700 -0.003 0.000 0.744 133 E HN 0.778 nan 8.360 nan 0.000 0.456 134 E N -0.389 119.797 120.200 -0.023 0.000 2.171 134 E HA -0.110 4.240 4.350 0.001 0.000 0.197 134 E C 1.097 177.663 176.600 -0.057 0.000 0.997 134 E CA 0.899 57.278 56.400 -0.034 0.000 0.810 134 E CB -0.328 29.351 29.700 -0.035 0.000 0.738 134 E HN 0.414 nan 8.360 nan 0.000 0.467 135 G N -0.745 108.010 108.800 -0.074 0.000 2.642 135 G HA2 -0.231 3.730 3.960 0.001 0.000 0.231 135 G HA3 -0.231 3.730 3.960 0.001 0.000 0.231 135 G C -0.686 174.086 174.900 -0.214 0.000 1.338 135 G CA -0.376 44.639 45.100 -0.142 0.000 0.883 135 G HN 0.538 nan 8.290 nan 0.000 0.570 136 V N -0.552 119.127 119.914 -0.392 0.000 2.971 136 V HA 0.819 4.939 4.120 0.001 0.000 0.309 136 V C -0.063 175.801 176.094 -0.384 0.000 1.130 136 V CA 0.357 62.428 62.300 -0.383 0.000 0.964 136 V CB 2.323 33.890 31.823 -0.426 0.000 1.029 136 V HN 1.499 nan 8.190 nan 0.000 0.427 137 T N 4.912 119.366 114.554 -0.167 0.000 2.797 137 T HA 0.585 4.935 4.350 0.001 0.000 0.279 137 T C -0.650 174.081 174.700 0.052 0.000 0.991 137 T CA -0.232 61.844 62.100 -0.040 0.000 0.979 137 T CB 0.891 69.751 68.868 -0.015 0.000 0.943 137 T HN 0.832 nan 8.240 nan 0.000 0.444 138 c N 2.494 121.203 118.600 0.182 0.000 2.614 138 c HA 1.009 5.579 4.570 0.001 0.000 0.320 138 c C 0.245 174.461 174.090 0.211 0.000 1.200 138 c CA -0.636 55.872 56.329 0.298 0.000 1.700 138 c CB 0.910 43.761 42.510 0.570 0.000 2.275 138 c HN 1.074 nan 8.230 nan 0.000 0.492 139 A N 0.943 123.886 122.820 0.204 0.000 2.549 139 A HA 0.877 5.197 4.320 0.001 0.000 0.297 139 A C -1.508 176.053 177.584 -0.038 0.000 1.061 139 A CA -0.470 51.585 52.037 0.030 0.000 0.690 139 A CB 1.626 20.651 19.000 0.043 0.000 1.287 139 A HN 1.536 nan 8.150 nan 0.000 0.402 140 V N 2.271 122.089 119.914 -0.160 0.000 2.752 140 V HA 0.478 4.598 4.120 0.001 0.000 0.302 140 V C -1.249 174.806 176.094 -0.064 0.000 1.133 140 V CA -0.762 61.430 62.300 -0.180 0.000 0.919 140 V CB 1.915 33.448 31.823 -0.484 0.000 1.026 140 V HN 0.916 nan 8.190 nan 0.000 0.429 141 K N 6.064 126.436 120.400 -0.047 0.000 2.174 141 K HA 0.563 4.883 4.320 0.001 0.000 0.275 141 K C -1.303 175.147 176.600 -0.251 0.000 1.015 141 K CA -0.103 56.188 56.287 0.006 0.000 0.933 141 K CB 1.437 34.002 32.500 0.108 0.000 1.025 141 K HN 0.554 nan 8.250 nan 0.000 0.463 142 F N 0.243 120.041 119.950 -0.253 0.000 2.507 142 F HA 0.526 5.053 4.527 0.001 0.000 0.325 142 F C 0.733 176.313 175.800 -0.366 0.000 1.116 142 F CA -0.449 57.370 58.000 -0.301 0.000 0.930 142 F CB 2.439 41.436 39.000 -0.005 0.000 1.146 142 F HN 0.683 nan 8.300 nan 0.000 0.447 143 G N 0.556 109.108 108.800 -0.414 0.000 2.663 143 G HA2 0.413 4.373 3.960 0.001 0.000 0.299 143 G HA3 0.413 4.373 3.960 0.001 0.000 0.299 143 G C -1.442 173.548 174.900 0.151 0.000 1.372 143 G CA -0.832 44.227 45.100 -0.070 0.000 0.781 143 G HN 0.604 nan 8.290 nan 0.000 0.491 144 S N -0.980 114.897 115.700 0.295 0.000 2.584 144 S HA 0.122 4.592 4.470 0.001 0.000 0.270 144 S C 0.835 175.711 174.600 0.459 0.000 1.346 144 S CA -0.109 58.313 58.200 0.370 0.000 1.018 144 S CB 0.460 63.910 63.200 0.417 0.000 0.899 144 S HN 0.575 nan 8.310 nan 0.000 0.542 145 W N 2.876 124.306 121.300 0.216 0.000 2.539 145 W HA 0.050 4.710 4.660 0.001 0.000 0.281 145 W C 1.418 177.969 176.519 0.054 0.000 1.220 145 W CA 1.210 58.656 57.345 0.168 0.000 1.332 145 W CB 0.043 29.561 29.460 0.096 0.000 1.095 145 W HN 0.707 nan 8.180 nan 0.000 0.571 146 V N -3.142 116.814 119.914 0.070 0.000 3.572 146 V HA 0.230 4.351 4.120 0.001 0.000 0.260 146 V C -0.132 175.847 176.094 -0.193 0.000 1.324 146 V CA 0.001 62.203 62.300 -0.164 0.000 1.068 146 V CB -0.831 30.810 31.823 -0.303 0.000 0.837 146 V HN -0.083 nan 8.190 nan 0.000 0.450 147 Y N 2.907 123.318 120.300 0.184 0.000 2.308 147 Y HA 0.698 5.248 4.550 0.001 0.000 0.329 147 Y C 1.081 177.089 175.900 0.180 0.000 1.111 147 Y CA -0.004 58.199 58.100 0.172 0.000 1.179 147 Y CB 1.325 39.889 38.460 0.174 0.000 1.201 147 Y HN 0.321 nan 8.280 nan 0.000 0.483 148 S N 0.417 116.280 115.700 0.272 0.000 2.738 148 S HA 0.443 4.913 4.470 0.001 0.000 0.284 148 S C 1.529 176.072 174.600 -0.096 0.000 1.146 148 S CA -0.326 57.859 58.200 -0.024 0.000 0.997 148 S CB 1.022 63.926 63.200 -0.494 0.000 1.081 148 S HN 0.904 nan 8.310 nan 0.000 0.553 149 G N 0.174 108.760 108.800 -0.356 0.000 2.507 149 G HA2 -0.184 3.777 3.960 0.001 0.000 0.221 149 G HA3 -0.184 3.777 3.960 0.001 0.000 0.221 149 G C 0.860 175.693 174.900 -0.112 0.000 1.119 149 G CA 0.860 45.795 45.100 -0.275 0.000 0.751 149 G HN 0.601 nan 8.290 nan 0.000 0.574 150 F N 0.868 120.763 119.950 -0.092 0.000 2.325 150 F HA 0.147 4.674 4.527 0.001 0.000 0.299 150 F C 2.548 178.347 175.800 -0.001 0.000 1.090 150 F CA 1.029 59.007 58.000 -0.037 0.000 1.392 150 F CB -0.180 38.798 39.000 -0.036 0.000 1.053 150 F HN 0.222 nan 8.300 nan 0.000 0.521 151 E N -0.621 119.699 120.200 0.199 0.000 2.244 151 E HA 0.233 4.583 4.350 0.001 0.000 0.196 151 E C 0.269 176.872 176.600 0.005 0.000 0.939 151 E CA 0.482 56.937 56.400 0.091 0.000 0.884 151 E CB 0.635 30.403 29.700 0.113 0.000 0.850 151 E HN 0.125 nan 8.360 nan 0.000 0.481 152 I N 1.849 122.459 120.570 0.067 0.000 2.448 152 I HA 0.188 4.358 4.170 0.001 0.000 0.281 152 I C -1.059 175.106 176.117 0.080 0.000 1.027 152 I CA -0.894 60.445 61.300 0.066 0.000 1.111 152 I CB 1.531 39.591 38.000 0.101 0.000 1.236 152 I HN -0.075 nan 8.210 nan 0.000 0.452 153 D N 6.895 127.336 120.400 0.068 0.000 2.295 153 D HA 0.309 4.949 4.640 0.001 0.000 0.248 153 D C -1.029 175.312 176.300 0.068 0.000 1.154 153 D CA -0.128 53.907 54.000 0.058 0.000 0.857 153 D CB 1.243 42.077 40.800 0.057 0.000 1.117 153 D HN 0.239 nan 8.370 nan 0.000 0.468 154 L N 4.143 125.405 121.223 0.065 0.000 2.305 154 L HA 0.477 4.817 4.340 0.001 0.000 0.284 154 L C -0.689 176.210 176.870 0.049 0.000 1.013 154 L CA -0.235 54.647 54.840 0.069 0.000 0.819 154 L CB 0.881 42.993 42.059 0.087 0.000 1.227 154 L HN 0.310 nan 8.230 nan 0.000 0.417 155 K N 2.259 122.684 120.400 0.040 0.000 2.306 155 K HA 0.830 5.151 4.320 0.001 0.000 0.236 155 K C -0.893 175.708 176.600 0.001 0.000 1.013 155 K CA -0.820 55.481 56.287 0.023 0.000 0.857 155 K CB 2.149 34.663 32.500 0.023 0.000 1.214 155 K HN 0.669 nan 8.250 nan 0.000 0.449 156 T N -2.398 112.152 114.554 -0.007 0.000 2.916 156 T HA 0.237 4.587 4.350 0.001 0.000 0.298 156 T C -0.153 174.536 174.700 -0.019 0.000 1.031 156 T CA -0.820 61.262 62.100 -0.029 0.000 0.993 156 T CB 1.427 70.281 68.868 -0.023 0.000 1.045 156 T HN 0.344 nan 8.240 nan 0.000 0.454 157 D N 1.064 121.447 120.400 -0.027 0.000 2.363 157 D HA 0.134 4.774 4.640 0.001 0.000 0.226 157 D C 0.513 176.805 176.300 -0.013 0.000 1.020 157 D CA 1.008 54.997 54.000 -0.018 0.000 0.892 157 D CB 0.504 41.291 40.800 -0.022 0.000 0.900 157 D HN 0.751 nan 8.370 nan 0.000 0.531 158 T N -0.866 113.680 114.554 -0.013 0.000 3.003 158 T HA 0.059 4.410 4.350 0.001 0.000 0.354 158 T C -1.069 173.629 174.700 -0.004 0.000 1.651 158 T CA -0.676 61.419 62.100 -0.007 0.000 1.103 158 T CB 1.275 70.139 68.868 -0.007 0.000 1.450 158 T HN -0.366 nan 8.240 nan 0.000 0.484 159 D N 2.118 122.518 120.400 -0.001 0.000 2.336 159 D HA 0.128 4.768 4.640 0.001 0.000 0.229 159 D C 0.235 176.534 176.300 -0.002 0.000 1.061 159 D CA 0.495 54.496 54.000 0.001 0.000 0.875 159 D CB 0.402 41.203 40.800 0.001 0.000 0.904 159 D HN 0.353 nan 8.370 nan 0.000 0.525 160 Q N 0.642 120.441 119.800 -0.001 0.000 2.333 160 Q HA 0.291 4.632 4.340 0.001 0.000 0.265 160 Q C -0.253 175.748 176.000 0.002 0.000 0.989 160 Q CA -0.661 55.140 55.803 -0.004 0.000 0.842 160 Q CB 2.776 31.512 28.738 -0.004 0.000 1.262 160 Q HN -0.096 nan 8.270 nan 0.000 0.451 161 V N 2.905 122.817 119.914 -0.002 0.000 2.585 161 V HA -0.059 4.061 4.120 0.001 0.000 0.296 161 V C 0.605 176.708 176.094 0.016 0.000 1.035 161 V CA -0.054 62.253 62.300 0.012 0.000 1.084 161 V CB 0.750 32.558 31.823 -0.025 0.000 0.953 161 V HN 0.640 nan 8.190 nan 0.000 0.483 162 D N 4.595 125.016 120.400 0.035 0.000 2.434 162 D HA 0.055 4.695 4.640 0.001 0.000 0.252 162 D C 0.427 176.761 176.300 0.057 0.000 1.185 162 D CA 0.415 54.441 54.000 0.043 0.000 0.886 162 D CB 0.846 41.679 40.800 0.056 0.000 1.148 162 D HN 0.481 nan 8.370 nan 0.000 0.483 163 L N 2.963 124.217 121.223 0.052 0.000 2.906 163 L HA 0.015 4.355 4.340 0.001 0.000 0.255 163 L C 2.129 179.065 176.870 0.110 0.000 1.166 163 L CA -0.123 54.764 54.840 0.077 0.000 0.977 163 L CB 0.144 42.208 42.059 0.009 0.000 1.313 163 L HN 0.342 nan 8.230 nan 0.000 0.549 164 S N -0.630 115.122 115.700 0.087 0.000 2.442 164 S HA -0.142 4.329 4.470 0.001 0.000 0.236 164 S C 1.625 176.287 174.600 0.102 0.000 1.007 164 S CA 1.134 59.384 58.200 0.084 0.000 0.965 164 S CB -0.250 62.990 63.200 0.066 0.000 0.773 164 S HN 0.469 nan 8.310 nan 0.000 0.504 165 S N -0.631 115.140 115.700 0.118 0.000 2.588 165 S HA 0.300 4.770 4.470 0.001 0.000 0.245 165 S C -0.216 174.459 174.600 0.124 0.000 1.021 165 S CA -0.913 57.353 58.200 0.110 0.000 1.006 165 S CB -0.744 62.517 63.200 0.101 0.000 0.830 165 S HN 0.451 nan 8.310 nan 0.000 0.468 166 Y N 3.308 123.635 120.300 0.045 0.000 2.569 166 Y HA 0.265 4.816 4.550 0.001 0.000 0.332 166 Y C 0.276 176.232 175.900 0.094 0.000 1.120 166 Y CA -1.174 56.961 58.100 0.058 0.000 1.416 166 Y CB -0.112 38.371 38.460 0.039 0.000 1.210 166 Y HN 0.455 nan 8.280 nan 0.000 0.528 167 Y N 5.909 125.925 120.300 -0.474 0.000 2.810 167 Y HA 0.102 4.653 4.550 0.001 0.000 0.332 167 Y C 0.971 176.743 175.900 -0.214 0.000 1.243 167 Y CA 0.138 58.048 58.100 -0.316 0.000 1.537 167 Y CB 0.739 38.999 38.460 -0.334 0.000 1.265 167 Y HN 0.782 nan 8.280 nan 0.000 0.572 168 A N 3.400 125.858 122.820 -0.603 0.000 2.014 168 A HA -0.031 4.289 4.320 0.001 0.000 0.218 168 A C 1.615 178.888 177.584 -0.517 0.000 1.163 168 A CA 1.390 53.170 52.037 -0.428 0.000 0.652 168 A CB -0.323 18.532 19.000 -0.242 0.000 0.808 168 A HN 0.615 nan 8.150 nan 0.000 0.449 169 S N 0.108 115.213 115.700 -0.991 0.000 2.506 169 S HA 0.249 4.720 4.470 0.001 0.000 0.245 169 S C 0.407 174.801 174.600 -0.345 0.000 1.088 169 S CA -0.187 57.694 58.200 -0.530 0.000 1.099 169 S CB -0.145 62.841 63.200 -0.357 0.000 0.805 169 S HN 0.461 nan 8.310 nan 0.000 0.461 170 S N 1.346 116.867 115.700 -0.298 0.000 2.579 170 S HA 0.196 4.666 4.470 0.001 0.000 0.275 170 S C 1.406 175.982 174.600 -0.040 0.000 1.345 170 S CA -0.272 57.917 58.200 -0.018 0.000 1.031 170 S CB 0.558 63.777 63.200 0.031 0.000 0.892 170 S HN 0.397 nan 8.310 nan 0.000 0.529 171 K N 1.824 122.153 120.400 -0.119 0.000 2.209 171 K HA -0.060 4.260 4.320 0.001 0.000 0.204 171 K C -0.389 175.895 176.600 -0.526 0.000 1.048 171 K CA 1.144 57.183 56.287 -0.414 0.000 0.940 171 K CB -0.043 32.012 32.500 -0.743 0.000 0.729 171 K HN 0.615 nan 8.250 nan 0.000 0.451 172 Y N 0.382 120.780 120.300 0.162 0.000 2.457 172 Y HA 0.277 4.828 4.550 0.001 0.000 0.333 172 Y C -0.058 175.991 175.900 0.248 0.000 1.119 172 Y CA -1.171 57.062 58.100 0.221 0.000 1.143 172 Y CB 1.285 39.869 38.460 0.206 0.000 1.230 172 Y HN -0.110 nan 8.280 nan 0.000 0.469 173 E N 2.553 122.967 120.200 0.357 0.000 2.199 173 E HA 0.430 4.781 4.350 0.001 0.000 0.269 173 E C -1.438 175.240 176.600 0.131 0.000 0.899 173 E CA -0.734 55.780 56.400 0.190 0.000 0.772 173 E CB 0.993 30.772 29.700 0.132 0.000 1.155 173 E HN 0.483 nan 8.360 nan 0.000 0.408 174 I N 6.715 127.245 120.570 -0.066 0.000 2.301 174 I HA 0.065 4.236 4.170 0.001 0.000 0.292 174 I C 1.196 177.292 176.117 -0.035 0.000 1.046 174 I CA 0.025 61.265 61.300 -0.100 0.000 1.282 174 I CB 0.814 38.591 38.000 -0.372 0.000 1.409 174 I HN 0.784 nan 8.210 nan 0.000 0.484 175 L N 4.394 125.630 121.223 0.022 0.000 2.131 175 L HA -0.020 4.320 4.340 0.001 0.000 0.206 175 L C 0.812 177.677 176.870 -0.008 0.000 1.087 175 L CA 0.812 55.656 54.840 0.008 0.000 0.767 175 L CB -0.257 41.809 42.059 0.013 0.000 0.917 175 L HN 0.796 nan 8.230 nan 0.000 0.441 176 S N -1.458 114.237 115.700 -0.008 0.000 2.552 176 S HA 0.733 5.203 4.470 0.001 0.000 0.272 176 S C -1.084 173.501 174.600 -0.025 0.000 1.150 176 S CA -0.399 57.789 58.200 -0.020 0.000 0.849 176 S CB 2.234 65.427 63.200 -0.011 0.000 1.113 176 S HN 0.092 nan 8.310 nan 0.000 0.458 177 A N 1.878 124.673 122.820 -0.041 0.000 2.599 177 A HA 0.768 5.088 4.320 0.001 0.000 0.281 177 A C -0.178 177.376 177.584 -0.051 0.000 1.137 177 A CA -0.281 51.722 52.037 -0.057 0.000 0.767 177 A CB 0.627 19.576 19.000 -0.086 0.000 1.266 177 A HN 1.661 nan 8.150 nan 0.000 0.420 178 T N -0.080 114.443 114.554 -0.050 0.000 2.885 178 T HA 0.692 5.042 4.350 0.001 0.000 0.285 178 T C -0.564 174.107 174.700 -0.048 0.000 1.019 178 T CA -0.657 61.422 62.100 -0.036 0.000 1.010 178 T CB 1.525 70.380 68.868 -0.021 0.000 1.022 178 T HN 0.777 nan 8.240 nan 0.000 0.466 179 Q N 1.133 120.924 119.800 -0.015 0.000 2.558 179 Q HA 0.458 4.798 4.340 0.001 0.000 0.252 179 Q C -1.294 174.717 176.000 0.020 0.000 1.015 179 Q CA -0.801 55.008 55.803 0.011 0.000 0.720 179 Q CB 0.793 29.590 28.738 0.099 0.000 1.215 179 Q HN 0.605 nan 8.270 nan 0.000 0.500 180 T N 1.904 116.467 114.554 0.016 0.000 2.794 180 T HA 0.352 4.703 4.350 0.001 0.000 0.280 180 T C -0.333 174.385 174.700 0.030 0.000 0.987 180 T CA -0.694 61.417 62.100 0.019 0.000 0.993 180 T CB 1.563 70.439 68.868 0.013 0.000 0.939 180 T HN 0.460 nan 8.240 nan 0.000 0.449 181 R N 2.401 122.917 120.500 0.027 0.000 2.438 181 R HA 0.231 4.572 4.340 0.001 0.000 0.287 181 R C -0.537 175.780 176.300 0.029 0.000 1.077 181 R CA -0.062 56.058 56.100 0.033 0.000 1.034 181 R CB 0.447 30.762 30.300 0.026 0.000 0.993 181 R HN 0.655 nan 8.270 nan 0.000 0.459 182 Q N 2.533 122.354 119.800 0.035 0.000 2.347 182 Q HA 0.388 4.728 4.340 0.001 0.000 0.271 182 Q C -1.386 174.621 176.000 0.011 0.000 1.064 182 Q CA -0.940 54.877 55.803 0.025 0.000 0.800 182 Q CB 3.029 31.788 28.738 0.034 0.000 1.304 182 Q HN 0.353 nan 8.270 nan 0.000 0.438 183 V N 2.166 122.070 119.914 -0.017 0.000 2.513 183 V HA 0.439 4.560 4.120 0.001 0.000 0.299 183 V C -0.431 175.594 176.094 -0.115 0.000 1.035 183 V CA -0.845 61.414 62.300 -0.069 0.000 0.889 183 V CB 1.712 33.502 31.823 -0.056 0.000 0.988 183 V HN 0.670 nan 8.190 nan 0.000 0.440 184 Q N 2.128 121.788 119.800 -0.233 0.000 2.356 184 Q HA 0.560 4.900 4.340 0.001 0.000 0.270 184 Q C -1.466 174.194 176.000 -0.565 0.000 1.058 184 Q CA -0.639 54.938 55.803 -0.377 0.000 0.802 184 Q CB 2.979 31.398 28.738 -0.532 0.000 1.303 184 Q HN 0.835 nan 8.270 nan 0.000 0.444 185 H N 0.632 119.471 119.070 -0.385 0.000 2.529 185 H HA 0.430 4.986 4.556 0.001 0.000 0.348 185 H C -1.118 174.026 175.328 -0.306 0.000 1.079 185 H CA -0.242 55.645 56.048 -0.269 0.000 1.198 185 H CB 1.012 30.696 29.762 -0.129 0.000 1.521 185 H HN 0.415 nan 8.280 nan 0.000 0.514 186 Y N 0.395 120.781 120.300 0.143 0.000 2.419 186 Y HA 0.123 4.673 4.550 0.001 0.000 0.328 186 Y C 1.765 177.715 175.900 0.084 0.000 1.162 186 Y CA -0.501 57.655 58.100 0.094 0.000 1.174 186 Y CB 1.764 40.265 38.460 0.070 0.000 1.228 186 Y HN 0.639 nan 8.280 nan 0.000 0.473 187 S N 0.434 116.277 115.700 0.239 0.000 2.374 187 S HA -0.237 4.233 4.470 0.001 0.000 0.227 187 S C 2.001 176.677 174.600 0.125 0.000 1.037 187 S CA 2.186 60.469 58.200 0.138 0.000 1.024 187 S CB -0.540 62.721 63.200 0.101 0.000 0.861 187 S HN 0.934 nan 8.310 nan 0.000 0.456 188 C N 0.187 119.569 119.300 0.137 0.000 2.467 188 C HA 0.376 4.837 4.460 0.001 0.000 0.279 188 C C 1.111 176.175 174.990 0.124 0.000 1.347 188 C CA -1.058 58.019 59.018 0.098 0.000 1.748 188 C CB -1.736 26.034 27.740 0.051 0.000 1.977 188 C HN 0.561 nan 8.230 nan 0.000 0.501 189 C N 1.674 121.088 119.300 0.190 0.000 2.441 189 C HA 0.495 4.955 4.460 0.001 0.000 0.318 189 C C -0.697 174.409 174.990 0.193 0.000 1.222 189 C CA -0.799 58.339 59.018 0.200 0.000 1.474 189 C CB 1.491 29.396 27.740 0.275 0.000 2.125 189 C HN 0.354 nan 8.230 nan 0.000 0.479 190 P HA -0.143 nan 4.420 nan 0.000 0.210 190 P C 0.387 177.778 177.300 0.152 0.000 1.185 190 P CA 1.464 64.687 63.100 0.205 0.000 0.924 190 P CB -0.230 31.614 31.700 0.241 0.000 0.786 191 E N 2.093 122.312 120.200 0.031 0.000 2.481 191 E HA 0.002 4.353 4.350 0.001 0.000 0.263 191 E C -2.313 173.809 176.600 -0.796 0.000 0.992 191 E CA -1.248 54.732 56.400 -0.700 0.000 0.938 191 E CB -0.801 28.581 29.700 -0.530 0.000 0.933 191 E HN 0.239 nan 8.360 nan 0.000 0.453 192 P HA 0.264 nan 4.420 nan 0.000 0.287 192 P C -1.363 175.408 177.300 -0.881 0.000 1.270 192 P CA -0.600 61.899 63.100 -1.002 0.000 0.844 192 P CB 0.380 31.445 31.700 -1.058 0.000 1.068 193 Y N 0.610 120.718 120.300 -0.320 0.000 2.331 193 Y HA 0.432 4.983 4.550 0.001 0.000 0.334 193 Y C 0.744 176.590 175.900 -0.089 0.000 0.960 193 Y CA -0.563 57.469 58.100 -0.115 0.000 1.130 193 Y CB 1.162 39.658 38.460 0.060 0.000 1.164 193 Y HN 0.144 nan 8.280 nan 0.000 0.458 194 I N 3.513 124.138 120.570 0.092 0.000 3.210 194 I HA 0.511 4.681 4.170 0.001 0.000 0.316 194 I C -0.734 175.475 176.117 0.154 0.000 1.067 194 I CA -0.708 60.638 61.300 0.077 0.000 1.047 194 I CB 1.664 39.688 38.000 0.040 0.000 1.352 194 I HN 0.640 nan 8.210 nan 0.000 0.565 195 D N 0.153 120.625 120.400 0.119 0.000 3.020 195 D HA 0.104 4.744 4.640 0.001 0.000 0.268 195 D C -1.657 174.703 176.300 0.100 0.000 1.078 195 D CA -0.495 53.580 54.000 0.126 0.000 0.725 195 D CB 1.280 42.184 40.800 0.172 0.000 1.639 195 D HN 0.171 nan 8.370 nan 0.000 0.455 196 V N 1.530 121.514 119.914 0.116 0.000 2.357 196 V HA 0.352 4.472 4.120 0.001 0.000 0.284 196 V C 0.355 176.531 176.094 0.138 0.000 1.018 196 V CA -0.781 61.586 62.300 0.111 0.000 0.841 196 V CB 1.154 33.042 31.823 0.107 0.000 0.991 196 V HN 0.606 nan 8.190 nan 0.000 0.437 197 N N 4.609 123.359 118.700 0.083 0.000 2.437 197 N HA 0.252 4.993 4.740 0.001 0.000 0.243 197 N C -0.719 174.786 175.510 -0.008 0.000 1.041 197 N CA -0.732 52.353 53.050 0.059 0.000 0.940 197 N CB 1.108 39.623 38.487 0.046 0.000 1.133 197 N HN 0.567 nan 8.380 nan 0.000 0.506 198 L N 5.866 127.049 121.223 -0.068 0.000 2.342 198 L HA 0.302 4.643 4.340 0.001 0.000 0.285 198 L C -1.184 175.578 176.870 -0.180 0.000 1.095 198 L CA -0.173 54.518 54.840 -0.247 0.000 0.843 198 L CB 0.675 42.365 42.059 -0.615 0.000 1.201 198 L HN 0.173 nan 8.230 nan 0.000 0.445 199 V N 5.928 125.772 119.914 -0.116 0.000 2.417 199 V HA 0.559 4.679 4.120 0.001 0.000 0.291 199 V C -0.373 175.696 176.094 -0.041 0.000 1.024 199 V CA -0.635 61.633 62.300 -0.054 0.000 0.861 199 V CB 1.769 33.581 31.823 -0.018 0.000 0.985 199 V HN 0.470 nan 8.190 nan 0.000 0.436 200 V N 4.869 124.794 119.914 0.019 0.000 2.447 200 V HA 0.415 4.536 4.120 0.001 0.000 0.292 200 V C -0.166 176.041 176.094 0.189 0.000 1.021 200 V CA -0.862 61.481 62.300 0.072 0.000 0.850 200 V CB 1.725 33.579 31.823 0.051 0.000 1.005 200 V HN 0.881 nan 8.190 nan 0.000 0.426 201 K N 5.335 125.806 120.400 0.119 0.000 2.156 201 K HA 0.789 5.109 4.320 0.001 0.000 0.271 201 K C -1.002 175.703 176.600 0.176 0.000 0.995 201 K CA -0.332 56.004 56.287 0.081 0.000 0.890 201 K CB 1.157 33.660 32.500 0.004 0.000 1.073 201 K HN 0.595 nan 8.250 nan 0.000 0.454 202 F N 0.745 120.688 119.950 -0.013 0.000 2.779 202 F HA 0.590 5.118 4.527 0.001 0.000 0.316 202 F C -1.616 174.213 175.800 0.049 0.000 1.164 202 F CA -1.211 56.793 58.000 0.007 0.000 0.924 202 F CB 0.976 39.974 39.000 -0.004 0.000 1.348 202 F HN 0.607 nan 8.300 nan 0.000 0.467 203 R N 0.058 120.731 120.500 0.289 0.000 2.716 203 R HA 0.449 4.790 4.340 0.001 0.000 0.271 203 R C -1.804 174.755 176.300 0.432 0.000 1.028 203 R CA -1.021 55.210 56.100 0.218 0.000 0.883 203 R CB 1.665 32.003 30.300 0.063 0.000 1.250 203 R HN 0.782 nan 8.270 nan 0.000 0.465 204 E N 1.846 122.254 120.200 0.346 0.000 2.413 204 E HA 0.093 4.443 4.350 0.001 0.000 0.263 204 E C -0.071 176.578 176.600 0.081 0.000 1.015 204 E CA -0.211 56.294 56.400 0.175 0.000 0.916 204 E CB 0.809 30.570 29.700 0.102 0.000 0.947 204 E HN 0.239 nan 8.360 nan 0.000 0.440 205 R N 0.000 120.504 120.500 0.006 0.000 2.786 205 R HA 0.000 4.340 4.340 0.001 0.000 0.208 205 R CA 0.000 56.106 56.100 0.011 0.000 0.921 205 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535