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 1my4_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.523 175.510 0.022 0.000 1.280 3 N CA 0.000 53.064 53.050 0.023 0.000 0.885 3 N CB 0.000 nan 38.487 nan 0.000 1.341 4 K N 0.091 120.498 120.400 0.011 0.000 2.166 4 K HA 0.937 5.258 4.320 0.000 0.000 0.245 4 K C 0.557 177.167 176.600 0.016 0.000 0.967 4 K CA -0.205 56.088 56.287 0.009 0.000 0.863 4 K CB 0.821 nan 32.500 nan 0.000 1.107 4 K HN 0.774 nan 8.250 nan 0.000 0.436 5 T N 1.835 116.404 114.554 0.025 0.000 2.888 5 T HA 0.244 4.594 4.350 0.000 0.000 0.301 5 T C 0.251 174.963 174.700 0.020 0.000 1.001 5 T CA -0.286 61.842 62.100 0.048 0.000 1.147 5 T CB 0.371 69.262 68.868 0.039 0.000 0.931 5 T HN 0.385 nan 8.240 nan 0.000 0.541 6 V N 5.028 124.957 119.914 0.025 0.000 2.470 6 V HA 0.095 4.215 4.120 0.000 0.000 0.276 6 V C 0.519 176.627 176.094 0.024 0.000 1.040 6 V CA -0.479 61.776 62.300 -0.074 0.000 1.008 6 V CB 0.991 32.609 31.823 -0.341 0.000 0.990 6 V HN 0.647 nan 8.190 nan 0.000 0.477 7 V N 6.863 126.768 119.914 -0.014 0.000 2.389 7 V HA 0.178 4.298 4.120 0.000 0.000 0.264 7 V C 0.197 176.294 176.094 0.005 0.000 1.049 7 V CA -0.195 62.113 62.300 0.014 0.000 0.932 7 V CB 1.356 33.177 31.823 -0.003 0.000 1.011 7 V HN 0.631 nan 8.190 nan 0.000 0.475 8 V N 4.706 124.653 119.914 0.055 0.000 2.432 8 V HA 0.326 4.446 4.120 0.000 0.000 0.275 8 V C 0.522 176.613 176.094 -0.006 0.000 1.043 8 V CA -0.112 62.206 62.300 0.029 0.000 0.925 8 V CB 1.674 33.551 31.823 0.092 0.000 0.985 8 V HN 0.883 nan 8.190 nan 0.000 0.466 9 T N 3.888 118.418 114.554 -0.039 0.000 2.829 9 T HA 0.624 4.974 4.350 0.000 0.000 0.282 9 T C -0.282 174.369 174.700 -0.081 0.000 0.990 9 T CA -0.008 62.057 62.100 -0.058 0.000 1.028 9 T CB 1.337 70.171 68.868 -0.056 0.000 0.951 9 T HN 0.928 nan 8.240 nan 0.000 0.460 10 T N 3.518 118.004 114.554 -0.114 0.000 2.681 10 T HA 0.702 5.052 4.350 0.000 0.000 0.296 10 T C -1.670 172.920 174.700 -0.183 0.000 1.157 10 T CA -0.647 61.367 62.100 -0.143 0.000 1.025 10 T CB 1.195 69.972 68.868 -0.151 0.000 1.441 10 T HN 0.671 nan 8.240 nan 0.000 0.504 11 I N 1.215 121.663 120.570 -0.202 0.000 2.730 11 I HA 0.535 4.705 4.170 0.000 0.000 0.298 11 I C -1.018 175.003 176.117 -0.159 0.000 1.089 11 I CA -1.311 59.856 61.300 -0.221 0.000 1.041 11 I CB 1.807 39.580 38.000 -0.378 0.000 1.235 11 I HN 0.570 nan 8.210 nan 0.000 0.423 12 L N 5.812 126.963 121.223 -0.120 0.000 2.462 12 L HA 0.274 4.614 4.340 0.000 0.000 0.283 12 L C -0.685 176.173 176.870 -0.020 0.000 1.166 12 L CA 0.324 55.127 54.840 -0.061 0.000 0.964 12 L CB -0.290 41.757 42.059 -0.020 0.000 1.294 12 L HN 0.470 nan 8.230 nan 0.000 0.449 13 E N 1.776 121.978 120.200 0.004 0.000 2.281 13 E HA 0.286 4.636 4.350 0.000 0.000 0.266 13 E C -1.026 175.598 176.600 0.040 0.000 0.893 13 E CA -0.329 56.115 56.400 0.074 0.000 0.798 13 E CB 1.480 31.264 29.700 0.139 0.000 1.245 13 E HN 0.319 nan 8.360 nan 0.000 0.410 14 S N 5.526 121.194 115.700 -0.054 0.000 2.565 14 S HA 0.277 4.747 4.470 0.000 0.000 0.276 14 S C -1.883 172.290 174.600 -0.712 0.000 1.326 14 S CA -0.914 57.117 58.200 -0.281 0.000 1.045 14 S CB 1.010 64.137 63.200 -0.122 0.000 0.918 14 S HN 0.509 nan 8.310 nan 0.000 0.505 15 P HA 0.181 nan 4.420 nan 0.000 0.259 15 P C -0.099 176.699 177.300 -0.838 0.000 1.530 15 P CA -0.038 62.465 63.100 -0.995 0.000 1.022 15 P CB -0.031 30.944 31.700 -1.207 0.000 1.514 16 Y N 0.269 120.330 120.300 -0.397 0.000 2.130 16 Y HA -0.013 4.537 4.550 0.000 0.000 0.287 16 Y C 1.467 177.197 175.900 -0.283 0.000 1.124 16 Y CA 1.147 59.108 58.100 -0.231 0.000 1.118 16 Y CB -0.322 38.076 38.460 -0.103 0.000 0.994 16 Y HN -0.243 nan 8.280 nan 0.000 0.497 17 V N 1.380 121.244 119.914 -0.084 0.000 2.569 17 V HA 0.384 4.504 4.120 0.000 0.000 0.301 17 V C -0.724 175.317 176.094 -0.089 0.000 1.044 17 V CA -0.859 61.362 62.300 -0.133 0.000 0.874 17 V CB 1.591 33.313 31.823 -0.168 0.000 1.002 17 V HN 0.092 nan 8.190 nan 0.000 0.424 18 M N 4.820 124.395 119.600 -0.041 0.000 2.433 18 M HA 0.605 5.085 4.480 0.000 0.000 0.290 18 M C -0.769 175.618 176.300 0.145 0.000 1.173 18 M CA -0.802 54.518 55.300 0.032 0.000 0.905 18 M CB 2.450 35.033 32.600 -0.029 0.000 1.692 18 M HN 0.597 nan 8.290 nan 0.000 0.462 19 M N 3.069 122.760 119.600 0.152 0.000 2.227 19 M HA 0.270 4.750 4.480 0.000 0.000 0.349 19 M C -0.585 175.699 176.300 -0.028 0.000 1.443 19 M CA 0.457 55.801 55.300 0.073 0.000 1.110 19 M CB 0.246 32.885 32.600 0.065 0.000 1.773 19 M HN 0.440 nan 8.290 nan 0.000 0.463 20 K N 4.165 124.469 120.400 -0.160 0.000 2.448 20 K HA 0.022 4.342 4.320 0.000 0.000 0.278 20 K C -0.171 176.350 176.600 -0.132 0.000 1.009 20 K CA -0.002 56.107 56.287 -0.298 0.000 0.995 20 K CB 0.362 32.319 32.500 -0.905 0.000 0.917 20 K HN 0.614 nan 8.250 nan 0.000 0.481 21 K N 3.108 123.491 120.400 -0.029 0.000 2.472 21 K HA -0.165 4.155 4.320 0.000 0.000 0.280 21 K C -0.322 176.397 176.600 0.199 0.000 1.028 21 K CA 0.382 56.711 56.287 0.070 0.000 1.045 21 K CB 0.153 32.688 32.500 0.057 0.000 0.902 21 K HN 0.599 nan 8.250 nan 0.000 0.478 22 N N 2.598 121.386 118.700 0.146 0.000 2.782 22 N HA -0.181 4.559 4.740 0.000 0.000 0.251 22 N C -0.719 174.859 175.510 0.113 0.000 1.101 22 N CA 1.049 54.169 53.050 0.116 0.000 0.764 22 N CB -1.417 37.115 38.487 0.076 0.000 1.122 22 N HN 0.659 nan 8.380 nan 0.000 0.561 23 H N -0.445 118.598 119.070 -0.044 0.000 2.652 23 H HA 0.225 4.781 4.556 0.000 0.000 0.274 23 H C 1.228 176.498 175.328 -0.097 0.000 1.021 23 H CA 0.105 56.108 56.048 -0.075 0.000 1.187 23 H CB 0.552 30.253 29.762 -0.102 0.000 1.505 23 H HN 0.185 nan 8.280 nan 0.000 0.530 24 E N -0.015 120.205 120.200 0.032 0.000 2.209 24 E HA -0.153 4.197 4.350 0.000 0.000 0.196 24 E C 1.015 177.602 176.600 -0.021 0.000 0.993 24 E CA 1.016 57.413 56.400 -0.005 0.000 0.819 24 E CB -0.046 29.659 29.700 0.009 0.000 0.745 24 E HN 0.301 nan 8.360 nan 0.000 0.477 25 M N -0.214 119.369 119.600 -0.029 0.000 2.453 25 M HA 0.207 4.687 4.480 0.000 0.000 0.239 25 M C -0.198 176.070 176.300 -0.054 0.000 1.151 25 M CA 0.138 55.415 55.300 -0.037 0.000 0.989 25 M CB 0.410 32.989 32.600 -0.035 0.000 1.548 25 M HN -0.038 nan 8.290 nan 0.000 0.479 26 L N -0.734 120.448 121.223 -0.067 0.000 2.635 26 L HA 0.762 5.102 4.340 0.000 0.000 0.250 26 L C 0.592 177.428 176.870 -0.057 0.000 1.117 26 L CA -0.559 54.235 54.840 -0.075 0.000 0.834 26 L CB 0.974 42.971 42.059 -0.103 0.000 1.544 26 L HN 0.081 nan 8.230 nan 0.000 0.511 27 E N -1.054 119.117 120.200 -0.049 0.000 2.393 27 E HA 0.623 4.973 4.350 0.000 0.000 0.273 27 E C -0.156 176.428 176.600 -0.027 0.000 0.918 27 E CA -0.380 56.000 56.400 -0.034 0.000 0.773 27 E CB 1.369 31.056 29.700 -0.022 0.000 1.275 27 E HN 1.095 nan 8.360 nan 0.000 0.451 28 G N 0.810 109.607 108.800 -0.006 0.000 2.693 28 G HA2 -0.233 3.727 3.960 0.000 0.000 0.226 28 G HA3 -0.233 3.727 3.960 0.000 0.000 0.226 28 G C 0.654 175.577 174.900 0.038 0.000 1.354 28 G CA 0.318 45.425 45.100 0.011 0.000 0.873 28 G HN 0.899 nan 8.290 nan 0.000 0.562 29 N N 0.817 119.542 118.700 0.042 0.000 2.149 29 N HA -0.081 4.659 4.740 0.000 0.000 0.188 29 N C 2.078 177.652 175.510 0.106 0.000 1.019 29 N CA 1.954 55.068 53.050 0.105 0.000 0.857 29 N CB -0.357 38.126 38.487 -0.006 0.000 0.997 29 N HN 0.902 nan 8.380 nan 0.000 0.426 30 E N 1.292 121.521 120.200 0.048 0.000 2.515 30 E HA -0.070 4.280 4.350 0.000 0.000 0.201 30 E C 1.509 178.136 176.600 0.044 0.000 1.071 30 E CA 0.754 57.191 56.400 0.062 0.000 0.880 30 E CB -0.144 29.596 29.700 0.067 0.000 0.828 30 E HN 0.247 nan 8.360 nan 0.000 0.540 31 R N -0.689 119.765 120.500 -0.076 0.000 2.115 31 R HA -0.017 4.323 4.340 0.000 0.000 0.230 31 R C 0.015 176.078 176.300 -0.395 0.000 1.111 31 R CA 0.934 56.885 56.100 -0.248 0.000 0.976 31 R CB -0.122 29.816 30.300 -0.604 0.000 0.870 31 R HN 0.253 nan 8.270 nan 0.000 0.445 32 Y N 0.481 120.780 120.300 -0.000 0.000 2.453 32 Y HA 0.264 4.814 4.550 0.000 0.000 0.326 32 Y C 0.178 176.054 175.900 -0.040 0.000 1.186 32 Y CA -1.192 56.888 58.100 -0.033 0.000 1.200 32 Y CB 1.134 39.584 38.460 -0.018 0.000 1.247 32 Y HN 0.033 nan 8.280 nan 0.000 0.482 33 E N -0.151 120.112 120.200 0.105 0.000 2.433 33 E HA 0.847 5.197 4.350 0.000 0.000 0.278 33 E C -0.721 175.689 176.600 -0.318 0.000 0.976 33 E CA -1.234 55.167 56.400 0.002 0.000 0.793 33 E CB 2.566 32.339 29.700 0.122 0.000 1.311 33 E HN 0.891 nan 8.360 nan 0.000 0.460 34 G N -0.163 108.164 108.800 -0.789 0.000 2.361 34 G HA2 -0.126 3.834 3.960 0.000 0.000 0.331 34 G HA3 -0.126 3.834 3.960 0.000 0.000 0.331 34 G C -0.641 173.508 174.900 -1.252 0.000 1.324 34 G CA -0.326 43.854 45.100 -1.533 0.000 0.984 34 G HN 0.618 nan 8.290 nan 0.000 0.586 35 Y N -0.030 119.476 120.300 -1.324 0.000 2.097 35 Y HA -0.139 4.411 4.550 0.000 0.000 0.282 35 Y C 3.038 178.833 175.900 -0.176 0.000 1.152 35 Y CA 3.182 60.989 58.100 -0.488 0.000 1.136 35 Y CB -0.438 37.947 38.460 -0.126 0.000 0.975 35 Y HN 0.564 nan 8.280 nan 0.000 0.498 36 C N -0.938 118.413 119.300 0.085 0.000 2.432 36 C HA -0.081 4.380 4.460 0.000 0.000 0.282 36 C C 2.759 177.680 174.990 -0.114 0.000 1.388 36 C CA 0.825 59.841 59.018 -0.004 0.000 1.777 36 C CB -1.167 26.619 27.740 0.077 0.000 1.882 36 C HN 0.514 nan 8.230 nan 0.000 0.520 37 V N 1.055 120.897 119.914 -0.120 0.000 2.379 37 V HA -0.162 3.958 4.120 0.000 0.000 0.245 37 V C 2.102 178.182 176.094 -0.024 0.000 1.044 37 V CA 2.119 64.392 62.300 -0.045 0.000 1.036 37 V CB -0.603 31.209 31.823 -0.019 0.000 0.664 37 V HN 0.430 nan 8.190 nan 0.000 0.453 38 D N -0.038 120.336 120.400 -0.042 0.000 2.117 38 D HA -0.134 4.506 4.640 0.000 0.000 0.198 38 D C 1.931 178.163 176.300 -0.113 0.000 0.982 38 D CA 1.056 55.053 54.000 -0.004 0.000 0.828 38 D CB -0.307 40.550 40.800 0.094 0.000 0.967 38 D HN 0.326 nan 8.370 nan 0.000 0.464 39 L N 0.887 121.964 121.223 -0.242 0.000 2.046 39 L HA -0.054 4.286 4.340 0.000 0.000 0.208 39 L C 2.066 178.793 176.870 -0.238 0.000 1.077 39 L CA 1.771 56.433 54.840 -0.298 0.000 0.747 39 L CB -0.813 40.969 42.059 -0.462 0.000 0.896 39 L HN -0.023 nan 8.230 nan 0.000 0.432 40 A N -0.445 122.236 122.820 -0.231 0.000 1.902 40 A HA -0.093 4.227 4.320 0.000 0.000 0.217 40 A C 2.460 179.791 177.584 -0.422 0.000 1.181 40 A CA 1.787 53.627 52.037 -0.328 0.000 0.623 40 A CB -1.174 17.639 19.000 -0.313 0.000 0.818 40 A HN 0.585 nan 8.150 nan 0.000 0.443 41 A N -0.551 122.161 122.820 -0.180 0.000 1.902 41 A HA -0.160 4.161 4.320 0.000 0.000 0.217 41 A C 1.997 179.530 177.584 -0.085 0.000 1.181 41 A CA 1.679 53.695 52.037 -0.034 0.000 0.623 41 A CB -0.406 18.646 19.000 0.087 0.000 0.818 41 A HN 0.483 nan 8.150 nan 0.000 0.443 42 E N -0.246 119.906 120.200 -0.080 0.000 2.072 42 E HA -0.133 4.217 4.350 0.000 0.000 0.191 42 E C 1.981 178.586 176.600 0.009 0.000 0.985 42 E CA 1.128 57.529 56.400 0.003 0.000 0.801 42 E CB -0.319 29.380 29.700 -0.002 0.000 0.750 42 E HN 0.714 nan 8.360 nan 0.000 0.452 43 I N 1.150 121.636 120.570 -0.141 0.000 2.252 43 I HA -0.243 3.927 4.170 0.000 0.000 0.245 43 I C 2.504 178.383 176.117 -0.396 0.000 1.102 43 I CA 1.116 62.317 61.300 -0.165 0.000 1.385 43 I CB -0.285 37.644 38.000 -0.118 0.000 1.064 43 I HN -0.010 nan 8.210 nan 0.000 0.414 44 A N 0.936 123.346 122.820 -0.684 0.000 1.933 44 A HA -0.263 4.057 4.320 0.000 0.000 0.218 44 A C 2.590 179.819 177.584 -0.591 0.000 1.175 44 A CA 2.518 53.839 52.037 -1.194 0.000 0.628 44 A CB -0.907 17.655 19.000 -0.729 0.000 0.814 44 A HN 0.374 nan 8.150 nan 0.000 0.444 45 K N -0.799 119.434 120.400 -0.277 0.000 2.025 45 K HA -0.159 4.161 4.320 0.000 0.000 0.207 45 K C 1.963 178.444 176.600 -0.198 0.000 1.049 45 K CA 1.589 57.765 56.287 -0.185 0.000 0.933 45 K CB -1.256 nan 32.500 nan 0.000 0.714 45 K HN 0.791 nan 8.250 nan 0.000 0.438 46 H N -0.758 118.215 119.070 -0.161 0.000 2.353 46 H HA -0.043 4.513 4.556 0.000 0.000 0.300 46 H C 1.833 177.110 175.328 -0.086 0.000 1.090 46 H CA 1.711 57.699 56.048 -0.100 0.000 1.327 46 H CB -0.068 29.647 29.762 -0.078 0.000 1.383 46 H HN 0.518 nan 8.280 nan 0.000 0.508 47 C N 0.341 119.628 119.300 -0.022 0.000 2.754 47 C HA 0.269 4.729 4.460 0.000 0.000 0.276 47 C C 1.437 176.444 174.990 0.029 0.000 1.264 47 C CA 0.339 59.378 59.018 0.036 0.000 1.700 47 C CB -0.758 27.081 27.740 0.165 0.000 1.885 47 C HN 0.749 nan 8.230 nan 0.000 0.607 48 G N 2.256 111.003 108.800 -0.088 0.000 2.371 48 G HA2 -0.246 3.714 3.960 0.000 0.000 0.299 48 G HA3 -0.246 3.714 3.960 0.000 0.000 0.299 48 G C -0.365 174.584 174.900 0.082 0.000 1.014 48 G CA 0.722 45.803 45.100 -0.031 0.000 1.097 48 G HN 0.769 nan 8.290 nan 0.000 0.512 49 F N -2.288 117.702 119.950 0.067 0.000 2.603 49 F HA 0.955 5.482 4.527 0.000 0.000 0.317 49 F C -0.170 175.722 175.800 0.154 0.000 1.066 49 F CA -1.889 56.163 58.000 0.086 0.000 0.941 49 F CB 0.929 39.971 39.000 0.069 0.000 1.291 49 F HN 0.384 nan 8.300 nan 0.000 0.472 50 K N 1.393 122.056 120.400 0.438 0.000 2.130 50 K HA 0.719 5.039 4.320 0.000 0.000 0.268 50 K C -1.731 175.130 176.600 0.435 0.000 0.983 50 K CA -0.206 56.261 56.287 0.301 0.000 0.893 50 K CB 0.684 33.259 32.500 0.126 0.000 1.066 50 K HN 1.035 nan 8.250 nan 0.000 0.450 51 Y N -1.504 118.926 120.300 0.216 0.000 2.588 51 Y HA 0.708 5.258 4.550 0.000 0.000 0.343 51 Y C -0.461 175.502 175.900 0.105 0.000 1.065 51 Y CA -1.636 56.574 58.100 0.184 0.000 1.038 51 Y CB 1.940 40.579 38.460 0.298 0.000 1.297 51 Y HN 0.529 nan 8.280 nan 0.000 0.467 52 K N 3.308 123.792 120.400 0.140 0.000 2.450 52 K HA 0.499 4.819 4.320 0.000 0.000 0.257 52 K C -1.710 174.979 176.600 0.149 0.000 0.953 52 K CA -0.566 55.756 56.287 0.057 0.000 0.844 52 K CB 1.052 33.575 32.500 0.040 0.000 1.103 52 K HN 0.925 nan 8.250 nan 0.000 0.429 53 L N 3.778 125.096 121.223 0.158 0.000 2.360 53 L HA 0.257 4.597 4.340 0.000 0.000 0.276 53 L C -0.171 176.732 176.870 0.055 0.000 1.121 53 L CA 0.055 54.971 54.840 0.126 0.000 0.845 53 L CB 1.232 43.368 42.059 0.127 0.000 1.143 53 L HN 0.676 nan 8.230 nan 0.000 0.452 54 T N 3.671 118.219 114.554 -0.010 0.000 2.893 54 T HA 0.496 4.846 4.350 0.000 0.000 0.293 54 T C -0.315 174.333 174.700 -0.087 0.000 1.027 54 T CA -0.558 61.530 62.100 -0.020 0.000 0.988 54 T CB 2.107 70.978 68.868 0.004 0.000 1.043 54 T HN 0.135 nan 8.240 nan 0.000 0.461 55 I N 2.778 123.299 120.570 -0.081 0.000 2.325 55 I HA 0.203 4.373 4.170 0.000 0.000 0.291 55 I C 0.892 176.970 176.117 -0.065 0.000 1.019 55 I CA -0.999 60.238 61.300 -0.105 0.000 1.302 55 I CB 0.973 38.925 38.000 -0.081 0.000 1.401 55 I HN 0.444 nan 8.210 nan 0.000 0.485 56 V N 8.022 127.885 119.914 -0.085 0.000 2.644 56 V HA -0.046 4.074 4.120 0.000 0.000 0.303 56 V C 1.686 177.756 176.094 -0.040 0.000 1.058 56 V CA 1.077 63.339 62.300 -0.064 0.000 1.228 56 V CB 0.688 32.456 31.823 -0.092 0.000 0.861 56 V HN 1.045 nan 8.190 nan 0.000 0.484 57 G N 5.300 114.090 108.800 -0.016 0.000 2.513 57 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 57 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 57 G C 0.880 175.778 174.900 -0.004 0.000 1.160 57 G CA 1.002 46.100 45.100 -0.004 0.000 0.767 57 G HN 1.049 nan 8.290 nan 0.000 0.571 58 D N -0.604 119.795 120.400 -0.002 0.000 2.339 58 D HA 0.232 4.872 4.640 0.000 0.000 0.217 58 D C 1.687 177.982 176.300 -0.009 0.000 1.050 58 D CA 0.477 54.479 54.000 0.004 0.000 0.856 58 D CB -0.704 40.108 40.800 0.020 0.000 0.922 58 D HN 0.529 nan 8.370 nan 0.000 0.518 59 G N 0.339 109.116 108.800 -0.037 0.000 2.203 59 G HA2 -0.340 3.620 3.960 0.000 0.000 0.263 59 G HA3 -0.340 3.620 3.960 0.000 0.000 0.263 59 G C 0.086 174.928 174.900 -0.097 0.000 1.012 59 G CA 0.603 45.662 45.100 -0.069 0.000 0.749 59 G HN 0.495 nan 8.290 nan 0.000 0.512 60 K N -1.785 118.565 120.400 -0.083 0.000 2.238 60 K HA 0.598 4.918 4.320 0.000 0.000 0.239 60 K C 0.596 177.120 176.600 -0.127 0.000 0.987 60 K CA -1.034 55.225 56.287 -0.047 0.000 0.857 60 K CB 1.158 33.693 32.500 0.058 0.000 1.154 60 K HN 0.014 nan 8.250 nan 0.000 0.439 61 Y N 0.322 120.654 120.300 0.054 0.000 2.201 61 Y HA 0.098 4.649 4.550 0.000 0.000 0.292 61 Y C 1.102 177.057 175.900 0.091 0.000 1.119 61 Y CA 1.004 59.135 58.100 0.052 0.000 1.127 61 Y CB 0.569 39.059 38.460 0.050 0.000 1.019 61 Y HN 0.800 nan 8.280 nan 0.000 0.514 62 G N -0.543 108.438 108.800 0.301 0.000 2.163 62 G HA2 0.475 4.435 3.960 0.000 0.000 0.191 62 G HA3 0.475 4.435 3.960 0.000 0.000 0.191 62 G C -1.697 173.445 174.900 0.402 0.000 1.517 62 G CA -0.444 44.849 45.100 0.322 0.000 1.024 62 G HN 0.435 nan 8.290 nan 0.000 0.664 63 A N 2.446 125.474 122.820 0.346 0.000 2.587 63 A HA 0.939 5.259 4.320 0.000 0.000 0.293 63 A C -0.350 177.099 177.584 -0.226 0.000 1.087 63 A CA -0.836 51.268 52.037 0.113 0.000 0.692 63 A CB 1.824 20.845 19.000 0.035 0.000 1.291 63 A HN 0.963 nan 8.150 nan 0.000 0.407 64 R N 1.297 121.321 120.500 -0.794 0.000 2.294 64 R HA 0.251 4.591 4.340 0.000 0.000 0.319 64 R C -0.938 175.089 176.300 -0.456 0.000 0.984 64 R CA -0.499 55.005 56.100 -0.993 0.000 0.861 64 R CB 0.798 30.109 30.300 -1.648 0.000 1.104 64 R HN 0.884 nan 8.270 nan 0.000 0.451 65 D N 3.124 123.354 120.400 -0.283 0.000 2.424 65 D HA -0.004 4.637 4.640 0.000 0.000 0.244 65 D C 0.704 176.909 176.300 -0.159 0.000 1.134 65 D CA 0.258 54.161 54.000 -0.162 0.000 0.881 65 D CB 1.559 42.302 40.800 -0.095 0.000 1.191 65 D HN 0.686 nan 8.370 nan 0.000 0.445 66 A N 3.872 126.622 122.820 -0.118 0.000 1.877 66 A HA -0.189 4.131 4.320 0.000 0.000 0.216 66 A C 1.995 179.538 177.584 -0.069 0.000 1.186 66 A CA 2.526 54.507 52.037 -0.093 0.000 0.620 66 A CB -1.030 17.931 19.000 -0.065 0.000 0.822 66 A HN 0.782 nan 8.150 nan 0.000 0.443 67 D N -1.075 119.293 120.400 -0.054 0.000 2.087 67 D HA -0.107 4.533 4.640 0.000 0.000 0.201 67 D C 2.210 178.487 176.300 -0.039 0.000 0.980 67 D CA 2.647 56.624 54.000 -0.039 0.000 0.849 67 D CB -1.466 nan 40.800 nan 0.000 1.001 67 D HN 0.669 nan 8.370 nan 0.000 0.452 68 T N -3.481 111.047 114.554 -0.042 0.000 2.962 68 T HA 0.201 4.551 4.350 0.000 0.000 0.270 68 T C 2.028 176.708 174.700 -0.033 0.000 1.088 68 T CA 3.282 65.361 62.100 -0.034 0.000 1.127 68 T CB -0.416 68.433 68.868 -0.032 0.000 0.883 68 T HN 1.508 nan 8.240 nan 0.000 0.493 69 K N 0.029 120.389 120.400 -0.067 0.000 3.547 69 K HA -0.146 4.174 4.320 0.000 0.000 0.309 69 K C 0.360 176.919 176.600 -0.069 0.000 1.324 69 K CA 1.432 57.671 56.287 -0.081 0.000 0.988 69 K CB -2.883 nan 32.500 nan 0.000 1.261 69 K HN 0.786 nan 8.250 nan 0.000 0.444 70 I N -0.032 120.519 120.570 -0.033 0.000 2.441 70 I HA 0.389 4.559 4.170 0.000 0.000 0.287 70 I C 0.749 176.910 176.117 0.073 0.000 1.049 70 I CA -0.790 60.566 61.300 0.095 0.000 1.381 70 I CB 0.873 38.902 38.000 0.048 0.000 1.409 70 I HN 0.345 nan 8.210 nan 0.000 0.523 71 W N 6.635 128.099 121.300 0.275 0.000 2.322 71 W HA 0.177 4.837 4.660 0.000 0.000 0.307 71 W C 0.521 177.167 176.519 0.211 0.000 1.220 71 W CA -0.226 57.225 57.345 0.178 0.000 1.210 71 W CB 0.563 30.050 29.460 0.045 0.000 1.223 71 W HN 0.535 nan 8.180 nan 0.000 0.511 72 N N 2.014 120.923 118.700 0.348 0.000 2.725 72 N HA 0.782 5.523 4.740 0.000 0.000 0.312 72 N C 0.621 176.264 175.510 0.221 0.000 1.295 72 N CA 0.106 53.298 53.050 0.237 0.000 0.914 72 N CB -0.047 38.521 38.487 0.135 0.000 1.177 72 N HN 0.670 nan 8.380 nan 0.000 0.601 73 G N -0.875 108.006 108.800 0.135 0.000 2.641 73 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 73 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 73 G C 0.640 175.573 174.900 0.056 0.000 1.315 73 G CA 0.477 45.628 45.100 0.084 0.000 0.907 73 G HN 0.670 nan 8.290 nan 0.000 0.572 74 M N -0.579 119.025 119.600 0.007 0.000 2.159 74 M HA -0.095 4.385 4.480 0.000 0.000 0.263 74 M C 2.775 179.054 176.300 -0.034 0.000 1.063 74 M CA 1.927 57.211 55.300 -0.026 0.000 1.110 74 M CB -0.507 32.061 32.600 -0.053 0.000 1.374 74 M HN 0.379 nan 8.290 nan 0.000 0.411 75 V N 0.231 120.141 119.914 -0.007 0.000 2.295 75 V HA -0.205 3.915 4.120 0.000 0.000 0.246 75 V C 2.574 178.578 176.094 -0.149 0.000 1.049 75 V CA 2.235 64.463 62.300 -0.120 0.000 1.024 75 V CB -1.593 30.175 31.823 -0.091 0.000 0.648 75 V HN 0.625 nan 8.190 nan 0.000 0.447 76 G N -0.642 108.186 108.800 0.045 0.000 2.432 76 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 76 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 76 G C 1.439 176.388 174.900 0.082 0.000 1.135 76 G CA 0.701 45.875 45.100 0.123 0.000 0.767 76 G HN 0.577 nan 8.290 nan 0.000 0.550 77 E N 0.073 120.304 120.200 0.052 0.000 2.153 77 E HA -0.038 4.312 4.350 0.000 0.000 0.194 77 E C 2.527 179.102 176.600 -0.042 0.000 0.988 77 E CA 0.482 56.903 56.400 0.036 0.000 0.811 77 E CB -0.132 29.573 29.700 0.008 0.000 0.746 77 E HN 0.428 nan 8.360 nan 0.000 0.466 78 L N 0.391 121.538 121.223 -0.126 0.000 2.095 78 L HA -0.113 4.227 4.340 0.000 0.000 0.204 78 L C 2.517 179.238 176.870 -0.248 0.000 1.080 78 L CA 0.478 55.209 54.840 -0.182 0.000 0.759 78 L CB -0.335 41.583 42.059 -0.235 0.000 0.914 78 L HN -0.013 nan 8.230 nan 0.000 0.439 79 V N -0.889 118.792 119.914 -0.388 0.000 2.392 79 V HA -0.294 3.826 4.120 0.000 0.000 0.249 79 V C 1.780 177.534 176.094 -0.566 0.000 1.059 79 V CA 1.787 63.739 62.300 -0.580 0.000 1.051 79 V CB -0.587 30.704 31.823 -0.886 0.000 0.658 79 V HN 0.381 nan 8.190 nan 0.000 0.455 80 Y N -0.043 120.232 120.300 -0.041 0.000 2.457 80 Y HA 0.470 5.020 4.550 0.000 0.000 0.263 80 Y C 1.829 177.713 175.900 -0.027 0.000 1.164 80 Y CA 0.015 58.105 58.100 -0.016 0.000 1.274 80 Y CB -0.154 38.311 38.460 0.009 0.000 1.097 80 Y HN 0.288 nan 8.280 nan 0.000 0.523 81 G N 0.190 109.001 108.800 0.018 0.000 2.143 81 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 81 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 81 G C 1.293 176.202 174.900 0.015 0.000 0.991 81 G CA 0.453 45.554 45.100 0.001 0.000 0.689 81 G HN 0.218 nan 8.290 nan 0.000 0.522 82 K N -0.281 120.140 120.400 0.035 0.000 2.296 82 K HA 0.461 4.781 4.320 0.000 0.000 0.200 82 K C 1.256 177.855 176.600 -0.002 0.000 1.048 82 K CA 1.312 57.615 56.287 0.027 0.000 0.966 82 K CB 0.150 32.680 32.500 0.051 0.000 0.754 82 K HN 1.157 nan 8.250 nan 0.000 0.466 83 A N 0.632 123.437 122.820 -0.025 0.000 2.515 83 A HA 0.448 4.768 4.320 0.000 0.000 0.296 83 A C -0.433 177.108 177.584 -0.071 0.000 1.094 83 A CA -0.660 51.351 52.037 -0.043 0.000 0.718 83 A CB 1.237 20.209 19.000 -0.045 0.000 1.307 83 A HN -0.088 nan 8.150 nan 0.000 0.408 84 D N -0.085 120.265 120.400 -0.082 0.000 2.327 84 D HA 0.214 4.854 4.640 0.000 0.000 0.205 84 D C 0.118 176.336 176.300 -0.138 0.000 0.989 84 D CA 1.198 55.128 54.000 -0.118 0.000 0.873 84 D CB 0.700 41.414 40.800 -0.142 0.000 0.955 84 D HN 0.481 nan 8.370 nan 0.000 0.515 85 I N -0.495 120.005 120.570 -0.118 0.000 2.882 85 I HA 0.441 4.611 4.170 0.000 0.000 0.298 85 I C -2.050 174.018 176.117 -0.083 0.000 1.462 85 I CA -0.873 60.361 61.300 -0.112 0.000 1.000 85 I CB 2.099 40.028 38.000 -0.119 0.000 1.340 85 I HN -0.197 nan 8.210 nan 0.000 0.462 86 A N 7.707 130.482 122.820 -0.076 0.000 2.291 86 A HA 0.782 5.102 4.320 0.000 0.000 0.311 86 A C -1.058 176.521 177.584 -0.009 0.000 1.224 86 A CA -0.384 51.622 52.037 -0.052 0.000 0.821 86 A CB 0.576 19.540 19.000 -0.061 0.000 1.172 86 A HN 0.551 nan 8.150 nan 0.000 0.494 87 I N 2.716 123.271 120.570 -0.026 0.000 2.502 87 I HA 0.590 4.760 4.170 0.000 0.000 0.276 87 I C 0.266 176.362 176.117 -0.034 0.000 1.057 87 I CA 0.106 61.388 61.300 -0.030 0.000 1.163 87 I CB 1.093 39.038 38.000 -0.092 0.000 1.288 87 I HN 0.769 nan 8.210 nan 0.000 0.479 88 A N 7.297 130.135 122.820 0.029 0.000 2.536 88 A HA 0.752 5.072 4.320 0.000 0.000 0.293 88 A C -2.784 174.736 177.584 -0.106 0.000 1.119 88 A CA -0.988 51.019 52.037 -0.051 0.000 0.654 88 A CB 1.310 20.256 19.000 -0.089 0.000 1.291 88 A HN 0.305 nan 8.150 nan 0.000 0.439 89 P HA 0.277 nan 4.420 nan 0.000 0.230 89 P C -0.881 175.864 177.300 -0.925 0.000 1.791 89 P CA 0.199 62.494 63.100 -1.343 0.000 1.020 89 P CB -0.392 30.300 31.700 -1.680 0.000 1.977 90 L N 2.180 123.196 121.223 -0.345 0.000 2.257 90 L HA 0.330 4.670 4.340 0.000 0.000 0.290 90 L C 0.091 177.014 176.870 0.089 0.000 1.044 90 L CA 0.040 54.905 54.840 0.041 0.000 0.810 90 L CB 0.885 43.097 42.059 0.255 0.000 1.193 90 L HN -0.044 nan 8.230 nan 0.000 0.425 91 T N 6.334 120.924 114.554 0.060 0.000 2.870 91 T HA 0.303 4.653 4.350 0.000 0.000 0.300 91 T C 0.552 175.061 174.700 -0.318 0.000 0.989 91 T CA 0.075 62.158 62.100 -0.028 0.000 1.139 91 T CB -0.027 68.815 68.868 -0.044 0.000 0.920 91 T HN 0.401 nan 8.240 nan 0.000 0.537 92 I N 4.571 124.766 120.570 -0.625 0.000 2.505 92 I HA 0.192 4.362 4.170 0.000 0.000 0.287 92 I C 1.155 176.982 176.117 -0.483 0.000 1.104 92 I CA 0.013 60.646 61.300 -1.111 0.000 1.387 92 I CB 0.088 37.558 38.000 -0.884 0.000 1.404 92 I HN 0.726 nan 8.210 nan 0.000 0.528 93 T N 2.840 117.224 114.554 -0.284 0.000 2.901 93 T HA 0.333 4.683 4.350 0.000 0.000 0.293 93 T C 0.494 175.206 174.700 0.021 0.000 1.084 93 T CA -0.904 61.153 62.100 -0.072 0.000 1.008 93 T CB 1.794 70.671 68.868 0.016 0.000 1.170 93 T HN 0.344 nan 8.240 nan 0.000 0.509 94 L N 2.433 123.672 121.223 0.027 0.000 1.976 94 L HA -0.022 4.318 4.340 0.000 0.000 0.209 94 L C 2.705 179.634 176.870 0.098 0.000 1.071 94 L CA 2.682 57.551 54.840 0.050 0.000 0.746 94 L CB -1.232 40.844 42.059 0.029 0.000 0.890 94 L HN 0.798 nan 8.230 nan 0.000 0.432 95 V N -2.016 117.975 119.914 0.129 0.000 2.469 95 V HA -0.254 3.866 4.120 0.000 0.000 0.251 95 V C 2.595 178.837 176.094 0.245 0.000 1.064 95 V CA 2.024 64.452 62.300 0.213 0.000 1.066 95 V CB -1.114 30.866 31.823 0.261 0.000 0.667 95 V HN 0.509 nan 8.190 nan 0.000 0.461 96 R N -0.053 120.573 120.500 0.210 0.000 2.073 96 R HA -0.025 4.315 4.340 0.000 0.000 0.229 96 R C 2.509 178.841 176.300 0.053 0.000 1.120 96 R CA 1.428 57.584 56.100 0.093 0.000 0.967 96 R CB -0.353 30.139 30.300 0.320 0.000 0.862 96 R HN 0.570 nan 8.270 nan 0.000 0.436 97 E N 0.889 121.207 120.200 0.197 0.000 2.204 97 E HA -0.198 4.152 4.350 0.000 0.000 0.195 97 E C 1.654 178.269 176.600 0.025 0.000 0.990 97 E CA 1.036 57.527 56.400 0.150 0.000 0.821 97 E CB 0.083 29.885 29.700 0.169 0.000 0.750 97 E HN 0.468 nan 8.360 nan 0.000 0.477 98 E N 0.153 120.369 120.200 0.026 0.000 2.150 98 E HA -0.132 4.218 4.350 0.000 0.000 0.193 98 E C 2.142 178.708 176.600 -0.056 0.000 0.985 98 E CA 1.479 57.885 56.400 0.011 0.000 0.814 98 E CB 0.138 29.877 29.700 0.066 0.000 0.752 98 E HN 0.216 nan 8.360 nan 0.000 0.466 99 V N -1.352 118.464 119.914 -0.163 0.000 3.621 99 V HA 0.263 4.383 4.120 0.000 0.000 0.263 99 V C 0.774 176.650 176.094 -0.363 0.000 1.272 99 V CA -0.199 61.922 62.300 -0.298 0.000 1.080 99 V CB -0.332 31.178 31.823 -0.521 0.000 0.816 99 V HN 0.143 nan 8.190 nan 0.000 0.451 100 I N -3.113 117.244 120.570 -0.356 0.000 3.191 100 I HA 0.721 4.891 4.170 0.000 0.000 0.313 100 I C -1.662 174.257 176.117 -0.331 0.000 1.193 100 I CA -0.842 60.224 61.300 -0.389 0.000 0.968 100 I CB 2.209 39.884 38.000 -0.543 0.000 1.262 100 I HN -0.195 nan 8.210 nan 0.000 0.456 101 D N 1.914 122.120 120.400 -0.323 0.000 2.163 101 D HA 0.555 5.196 4.640 0.000 0.000 0.248 101 D C -1.379 174.753 176.300 -0.280 0.000 1.035 101 D CA 0.241 54.120 54.000 -0.202 0.000 0.872 101 D CB 1.987 42.718 40.800 -0.116 0.000 1.183 101 D HN 0.279 nan 8.370 nan 0.000 0.445 102 F N 0.623 120.553 119.950 -0.034 0.000 2.495 102 F HA 0.231 4.758 4.527 0.000 0.000 0.327 102 F C 1.103 176.906 175.800 0.005 0.000 1.103 102 F CA -0.786 57.208 58.000 -0.011 0.000 0.949 102 F CB 1.532 40.523 39.000 -0.015 0.000 1.142 102 F HN 0.132 nan 8.300 nan 0.000 0.457 103 S N 2.503 118.359 115.700 0.259 0.000 2.634 103 S HA 0.383 4.853 4.470 0.000 0.000 0.261 103 S C 0.049 174.735 174.600 0.144 0.000 1.271 103 S CA -1.012 57.288 58.200 0.167 0.000 0.985 103 S CB 0.594 63.897 63.200 0.171 0.000 0.968 103 S HN 0.389 nan 8.310 nan 0.000 0.568 104 K N 1.763 122.217 120.400 0.091 0.000 2.336 104 K HA 0.253 4.573 4.320 0.000 0.000 0.262 104 K C -2.276 174.352 176.600 0.046 0.000 0.992 104 K CA -1.701 54.612 56.287 0.045 0.000 0.927 104 K CB -0.512 32.008 32.500 0.034 0.000 0.956 104 K HN 0.549 nan 8.250 nan 0.000 0.495 105 P HA -0.014 nan 4.420 nan 0.000 0.268 105 P C 0.134 177.435 177.300 0.002 0.000 1.205 105 P CA 0.105 63.143 63.100 -0.103 0.000 0.771 105 P CB 0.156 31.742 31.700 -0.190 0.000 0.858 106 F N 0.671 120.671 119.950 0.082 0.000 2.721 106 F HA 0.527 5.054 4.527 0.000 0.000 0.301 106 F C 0.474 176.348 175.800 0.124 0.000 1.096 106 F CA -0.525 57.545 58.000 0.116 0.000 1.308 106 F CB 0.170 39.273 39.000 0.171 0.000 1.086 106 F HN 0.125 nan 8.300 nan 0.000 0.587 107 M N 0.751 120.216 119.600 -0.224 0.000 2.325 107 M HA 0.459 4.939 4.480 0.000 0.000 0.285 107 M C -1.704 174.369 176.300 -0.378 0.000 1.119 107 M CA -0.209 54.972 55.300 -0.198 0.000 0.959 107 M CB 1.937 34.468 32.600 -0.115 0.000 1.737 107 M HN -0.101 nan 8.290 nan 0.000 0.486 108 S N 5.186 120.716 115.700 -0.285 0.000 2.475 108 S HA 0.920 5.390 4.470 0.000 0.000 0.298 108 S C -0.808 173.599 174.600 -0.322 0.000 1.119 108 S CA -0.749 57.273 58.200 -0.296 0.000 1.085 108 S CB 1.337 64.423 63.200 -0.189 0.000 1.028 108 S HN 0.649 nan 8.310 nan 0.000 0.489 109 L N -0.132 120.877 121.223 -0.357 0.000 2.947 109 L HA 1.080 5.420 4.340 0.000 0.000 0.272 109 L C -0.405 176.297 176.870 -0.281 0.000 1.071 109 L CA -1.005 53.646 54.840 -0.315 0.000 0.987 109 L CB 1.019 42.826 42.059 -0.421 0.000 1.577 109 L HN 0.754 nan 8.230 nan 0.000 0.373 110 G N -0.397 108.256 108.800 -0.246 0.000 2.601 110 G HA2 0.580 4.540 3.960 0.000 0.000 0.291 110 G HA3 0.580 4.540 3.960 0.000 0.000 0.291 110 G C -1.587 173.161 174.900 -0.253 0.000 1.456 110 G CA -0.911 44.030 45.100 -0.264 0.000 0.804 110 G HN 0.698 nan 8.290 nan 0.000 0.499 111 I N 1.482 121.842 120.570 -0.351 0.000 2.692 111 I HA 0.356 4.526 4.170 0.000 0.000 0.284 111 I C 0.956 176.948 176.117 -0.210 0.000 1.159 111 I CA 0.460 61.575 61.300 -0.309 0.000 1.423 111 I CB 1.182 38.883 38.000 -0.499 0.000 1.380 111 I HN 0.650 nan 8.210 nan 0.000 0.580 112 S N 5.928 121.554 115.700 -0.123 0.000 2.720 112 S HA 0.709 5.179 4.470 0.000 0.000 0.287 112 S C -0.784 173.788 174.600 -0.046 0.000 1.168 112 S CA -0.975 57.184 58.200 -0.068 0.000 0.832 112 S CB 1.647 64.826 63.200 -0.035 0.000 1.166 112 S HN 0.385 nan 8.310 nan 0.000 0.493 113 I N 1.423 121.980 120.570 -0.022 0.000 2.378 113 I HA 0.412 4.582 4.170 0.000 0.000 0.291 113 I C -0.419 175.706 176.117 0.013 0.000 0.992 113 I CA -0.467 60.821 61.300 -0.020 0.000 1.154 113 I CB 1.715 39.698 38.000 -0.030 0.000 1.315 113 I HN 0.631 nan 8.210 nan 0.000 0.448 114 M N 8.637 128.260 119.600 0.038 0.000 2.149 114 M HA 0.601 5.081 4.480 0.000 0.000 0.342 114 M C -1.049 175.296 176.300 0.075 0.000 1.068 114 M CA -0.519 54.835 55.300 0.089 0.000 0.991 114 M CB 1.087 33.795 32.600 0.180 0.000 1.596 114 M HN 0.615 nan 8.290 nan 0.000 0.439 115 I N 1.212 121.816 120.570 0.057 0.000 2.846 115 I HA 0.660 4.831 4.170 0.000 0.000 0.307 115 I C -0.953 175.199 176.117 0.058 0.000 1.053 115 I CA -1.218 60.110 61.300 0.045 0.000 1.050 115 I CB 1.749 39.761 38.000 0.020 0.000 1.239 115 I HN 0.578 nan 8.210 nan 0.000 0.439 116 K N 3.126 123.561 120.400 0.058 0.000 2.298 116 K HA 0.240 4.560 4.320 0.000 0.000 0.280 116 K C -0.488 176.136 176.600 0.039 0.000 1.032 116 K CA -0.042 56.278 56.287 0.055 0.000 0.958 116 K CB 0.701 33.237 32.500 0.060 0.000 0.978 116 K HN 0.569 nan 8.250 nan 0.000 0.472 117 K N 2.558 122.978 120.400 0.034 0.000 2.504 117 K HA 0.023 4.343 4.320 0.000 0.000 0.278 117 K C 0.716 177.329 176.600 0.022 0.000 1.025 117 K CA 1.376 57.678 56.287 0.026 0.000 1.093 117 K CB 0.026 32.540 32.500 0.023 0.000 0.873 117 K HN 0.930 nan 8.250 nan 0.000 0.483 118 G N 2.301 111.111 108.800 0.018 0.000 2.213 118 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 118 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 118 G C 0.203 175.111 174.900 0.013 0.000 0.992 118 G CA -0.143 44.965 45.100 0.014 0.000 0.632 118 G HN 0.574 nan 8.290 nan 0.000 0.511 119 T N 4.275 118.838 114.554 0.015 0.000 2.817 119 T HA 0.437 4.787 4.350 0.000 0.000 0.295 119 T C -1.588 173.113 174.700 0.001 0.000 0.958 119 T CA 0.219 62.326 62.100 0.011 0.000 1.157 119 T CB 1.506 70.382 68.868 0.013 0.000 0.898 119 T HN 0.228 nan 8.240 nan 0.000 0.536 120 P HA 0.266 nan 4.420 nan 0.000 0.235 120 P C -0.888 176.401 177.300 -0.019 0.000 1.765 120 P CA -0.065 63.030 63.100 -0.008 0.000 1.034 120 P CB -0.244 31.452 31.700 -0.006 0.000 1.984 121 I N 1.201 121.757 120.570 -0.023 0.000 2.607 121 I HA 0.252 4.422 4.170 0.000 0.000 0.290 121 I C 0.943 177.043 176.117 -0.028 0.000 1.129 121 I CA -0.643 60.634 61.300 -0.038 0.000 1.042 121 I CB 1.837 39.800 38.000 -0.061 0.000 1.242 121 I HN 0.103 nan 8.210 nan 0.000 0.421 122 E N 3.521 123.705 120.200 -0.027 0.000 2.572 122 E HA 0.409 4.759 4.350 0.000 0.000 0.220 122 E C 0.415 177.008 176.600 -0.012 0.000 0.945 122 E CA 0.654 57.045 56.400 -0.015 0.000 1.070 122 E CB 0.816 nan 29.700 nan 0.000 1.090 122 E HN 0.722 nan 8.360 nan 0.000 0.506 123 S N -3.044 112.643 115.700 -0.021 0.000 2.672 123 S HA 0.707 5.177 4.470 0.000 0.000 0.271 123 S C 1.327 175.919 174.600 -0.013 0.000 1.171 123 S CA 0.108 58.307 58.200 -0.002 0.000 0.817 123 S CB 1.016 64.224 63.200 0.012 0.000 1.150 123 S HN 0.841 nan 8.310 nan 0.000 0.478 124 A N 0.371 123.224 122.820 0.054 0.000 1.929 124 A HA 0.267 4.587 4.320 0.000 0.000 0.216 124 A C 2.230 179.846 177.584 0.052 0.000 1.176 124 A CA 1.911 54.007 52.037 0.098 0.000 0.628 124 A CB -1.868 17.352 19.000 0.367 0.000 0.816 124 A HN 1.333 nan 8.150 nan 0.000 0.444 125 E N 0.410 120.638 120.200 0.046 0.000 2.110 125 E HA -0.244 4.106 4.350 0.000 0.000 0.193 125 E C 1.594 178.177 176.600 -0.027 0.000 0.988 125 E CA 1.591 57.996 56.400 0.009 0.000 0.804 125 E CB -0.822 28.877 29.700 -0.002 0.000 0.745 125 E HN 0.633 nan 8.360 nan 0.000 0.458 126 D N 0.214 120.588 120.400 -0.043 0.000 2.097 126 D HA -0.066 4.574 4.640 0.000 0.000 0.195 126 D C 2.102 178.331 176.300 -0.118 0.000 0.989 126 D CA 0.915 54.876 54.000 -0.065 0.000 0.827 126 D CB -0.288 40.476 40.800 -0.060 0.000 0.966 126 D HN 0.415 nan 8.370 nan 0.000 0.456 127 L N 0.932 122.033 121.223 -0.204 0.000 2.042 127 L HA -0.199 4.141 4.340 0.000 0.000 0.210 127 L C 2.491 179.171 176.870 -0.316 0.000 1.076 127 L CA 1.545 56.133 54.840 -0.420 0.000 0.749 127 L CB -0.557 41.012 42.059 -0.816 0.000 0.893 127 L HN 0.103 nan 8.230 nan 0.000 0.432 128 S N -1.090 114.515 115.700 -0.158 0.000 2.447 128 S HA -0.127 4.343 4.470 0.000 0.000 0.233 128 S C 2.025 176.623 174.600 -0.004 0.000 1.006 128 S CA 0.809 59.004 58.200 -0.009 0.000 0.957 128 S CB -0.056 63.187 63.200 0.072 0.000 0.773 128 S HN 0.240 nan 8.310 nan 0.000 0.507 129 K N 1.272 121.654 120.400 -0.031 0.000 1.991 129 K HA 0.117 4.437 4.320 0.000 0.000 0.208 129 K C 1.122 177.705 176.600 -0.028 0.000 1.038 129 K CA 1.070 57.345 56.287 -0.019 0.000 0.943 129 K CB -1.077 31.412 32.500 -0.019 0.000 0.736 129 K HN 0.925 nan 8.250 nan 0.000 0.440 130 Q N 0.686 120.461 119.800 -0.041 0.000 2.523 130 Q HA -0.024 4.316 4.340 0.000 0.000 0.283 130 Q C 0.473 176.434 176.000 -0.066 0.000 1.140 130 Q CA 1.589 57.365 55.803 -0.045 0.000 0.981 130 Q CB 0.153 28.862 28.738 -0.048 0.000 1.310 130 Q HN 0.211 nan 8.270 nan 0.000 0.483 131 T N -0.627 113.893 114.554 -0.057 0.000 2.966 131 T HA 0.135 4.485 4.350 0.000 0.000 0.254 131 T C 1.690 176.365 174.700 -0.042 0.000 0.961 131 T CA 0.271 62.325 62.100 -0.077 0.000 0.915 131 T CB -0.073 68.773 68.868 -0.036 0.000 1.186 131 T HN 0.676 nan 8.240 nan 0.000 0.505 132 E N 1.635 121.825 120.200 -0.016 0.000 2.110 132 E HA 0.073 4.423 4.350 0.000 0.000 0.193 132 E C 0.864 177.479 176.600 0.024 0.000 0.988 132 E CA 0.762 57.166 56.400 0.006 0.000 0.804 132 E CB -0.635 29.069 29.700 0.005 0.000 0.745 132 E HN 0.656 nan 8.360 nan 0.000 0.458 133 I N 0.907 121.490 120.570 0.022 0.000 2.304 133 I HA 0.519 4.689 4.170 0.000 0.000 0.291 133 I C 0.499 176.684 176.117 0.115 0.000 1.018 133 I CA -0.916 60.420 61.300 0.060 0.000 1.260 133 I CB 1.526 39.545 38.000 0.031 0.000 1.390 133 I HN 0.331 nan 8.210 nan 0.000 0.475 134 A N 7.058 129.975 122.820 0.161 0.000 2.332 134 A HA 0.643 4.963 4.320 0.000 0.000 0.258 134 A C -0.854 176.841 177.584 0.185 0.000 1.087 134 A CA 0.105 52.271 52.037 0.216 0.000 0.802 134 A CB 0.361 19.554 19.000 0.322 0.000 1.042 134 A HN 0.717 nan 8.150 nan 0.000 0.489 135 Y N -2.417 117.905 120.300 0.036 0.000 2.558 135 Y HA 0.712 5.262 4.550 0.000 0.000 0.333 135 Y C -0.091 175.752 175.900 -0.094 0.000 1.125 135 Y CA -0.577 57.352 58.100 -0.286 0.000 1.039 135 Y CB 0.592 38.914 38.460 -0.231 0.000 1.331 135 Y HN 1.161 nan 8.280 nan 0.000 0.456 136 G N 0.150 108.918 108.800 -0.053 0.000 2.706 136 G HA2 0.671 4.631 3.960 0.000 0.000 0.307 136 G HA3 0.671 4.631 3.960 0.000 0.000 0.307 136 G C -1.234 173.761 174.900 0.158 0.000 1.307 136 G CA -0.385 44.704 45.100 -0.019 0.000 0.790 136 G HN 1.245 nan 8.290 nan 0.000 0.503 137 T N -2.710 112.016 114.554 0.287 0.000 2.716 137 T HA 0.651 5.001 4.350 0.000 0.000 0.286 137 T C -0.752 174.294 174.700 0.576 0.000 1.052 137 T CA -0.639 61.654 62.100 0.322 0.000 1.024 137 T CB 1.430 70.495 68.868 0.329 0.000 1.349 137 T HN 1.046 nan 8.240 nan 0.000 0.525 138 L N 2.047 123.532 121.223 0.435 0.000 2.455 138 L HA 0.251 4.591 4.340 0.000 0.000 0.272 138 L C 1.627 178.713 176.870 0.360 0.000 1.174 138 L CA 0.328 55.422 54.840 0.424 0.000 0.869 138 L CB -0.012 42.236 42.059 0.314 0.000 1.130 138 L HN 0.856 nan 8.230 nan 0.000 0.474 139 D N 1.508 122.103 120.400 0.325 0.000 2.190 139 D HA -0.161 4.480 4.640 0.000 0.000 0.200 139 D C 0.014 176.343 176.300 0.049 0.000 0.992 139 D CA 1.212 55.313 54.000 0.168 0.000 0.854 139 D CB 0.495 41.389 40.800 0.157 0.000 0.936 139 D HN 0.482 nan 8.370 nan 0.000 0.462 140 S N -1.387 114.384 115.700 0.118 0.000 2.614 140 S HA 0.606 5.077 4.470 0.000 0.000 0.288 140 S C -0.380 174.304 174.600 0.140 0.000 1.137 140 S CA 0.156 58.414 58.200 0.098 0.000 0.992 140 S CB 1.598 64.861 63.200 0.104 0.000 1.026 140 S HN 0.449 nan 8.310 nan 0.000 0.486 141 G N 2.032 110.889 108.800 0.094 0.000 2.359 141 G HA2 0.192 4.152 3.960 0.000 0.000 0.293 141 G HA3 0.192 4.152 3.960 0.000 0.000 0.293 141 G C 0.471 175.386 174.900 0.024 0.000 1.300 141 G CA 0.116 45.244 45.100 0.047 0.000 0.888 141 G HN 1.375 nan 8.290 nan 0.000 0.541 142 S N -1.265 114.421 115.700 -0.024 0.000 2.423 142 S HA -0.048 4.422 4.470 0.000 0.000 0.231 142 S C 2.098 176.717 174.600 0.031 0.000 1.014 142 S CA 2.435 60.633 58.200 -0.004 0.000 0.965 142 S CB -0.394 62.781 63.200 -0.041 0.000 0.785 142 S HN 0.801 nan 8.310 nan 0.000 0.495 143 T N 2.308 116.883 114.554 0.036 0.000 2.708 143 T HA -0.049 4.301 4.350 0.000 0.000 0.266 143 T C 1.750 176.642 174.700 0.320 0.000 1.037 143 T CA 1.601 63.775 62.100 0.123 0.000 1.146 143 T CB -0.295 68.629 68.868 0.094 0.000 0.865 143 T HN 0.541 nan 8.240 nan 0.000 0.435 144 K N 0.684 121.242 120.400 0.264 0.000 2.057 144 K HA -0.137 4.183 4.320 0.000 0.000 0.207 144 K C 2.265 178.932 176.600 0.111 0.000 1.049 144 K CA 1.162 57.632 56.287 0.305 0.000 0.931 144 K CB 0.032 32.630 32.500 0.164 0.000 0.714 144 K HN 0.095 nan 8.250 nan 0.000 0.440 145 E N 0.214 120.425 120.200 0.018 0.000 2.153 145 E HA -0.195 4.155 4.350 0.000 0.000 0.194 145 E C 1.677 178.200 176.600 -0.127 0.000 0.988 145 E CA 0.849 57.188 56.400 -0.101 0.000 0.811 145 E CB -0.337 29.331 29.700 -0.053 0.000 0.746 145 E HN 0.371 nan 8.360 nan 0.000 0.466 146 F N 0.363 120.204 119.950 -0.181 0.000 2.126 146 F HA -0.218 4.309 4.527 0.000 0.000 0.299 146 F C 1.910 177.479 175.800 -0.385 0.000 1.096 146 F CA 1.298 59.113 58.000 -0.309 0.000 1.255 146 F CB -0.295 38.449 39.000 -0.427 0.000 0.997 146 F HN -0.088 nan 8.300 nan 0.000 0.479 147 F N 0.479 120.358 119.950 -0.119 0.000 2.163 147 F HA -0.013 4.514 4.527 0.000 0.000 0.297 147 F C 2.666 178.137 175.800 -0.549 0.000 1.094 147 F CA 1.561 59.478 58.000 -0.139 0.000 1.290 147 F CB -0.853 38.344 39.000 0.328 0.000 1.017 147 F HN -0.138 nan 8.300 nan 0.000 0.483 148 R N 1.033 120.965 120.500 -0.947 0.000 2.096 148 R HA -0.139 4.201 4.340 0.000 0.000 0.235 148 R C 2.271 178.123 176.300 -0.745 0.000 1.127 148 R CA 1.846 56.974 56.100 -1.620 0.000 0.968 148 R CB -0.257 29.252 30.300 -1.317 0.000 0.861 148 R HN 0.187 nan 8.270 nan 0.000 0.440 149 R N 0.341 120.543 120.500 -0.497 0.000 2.334 149 R HA 0.175 4.515 4.340 0.000 0.000 0.216 149 R C 0.803 176.919 176.300 -0.307 0.000 0.905 149 R CA 0.565 56.470 56.100 -0.325 0.000 1.064 149 R CB -0.385 29.767 30.300 -0.247 0.000 1.046 149 R HN 0.243 nan 8.270 nan 0.000 0.508 150 S N 0.626 116.088 115.700 -0.397 0.000 2.531 150 S HA 0.173 4.643 4.470 0.000 0.000 0.279 150 S C 0.576 175.096 174.600 -0.134 0.000 1.305 150 S CA -0.113 57.879 58.200 -0.348 0.000 1.058 150 S CB 1.061 63.945 63.200 -0.526 0.000 0.899 150 S HN 0.399 nan 8.310 nan 0.000 0.493 151 K N 3.877 124.216 120.400 -0.102 0.000 2.358 151 K HA 0.318 4.638 4.320 0.000 0.000 0.197 151 K C 0.339 176.912 176.600 -0.044 0.000 1.025 151 K CA -0.120 56.137 56.287 -0.049 0.000 1.104 151 K CB -0.288 32.184 32.500 -0.047 0.000 0.855 151 K HN 0.728 nan 8.250 nan 0.000 0.531 152 I N 1.321 121.854 120.570 -0.061 0.000 2.471 152 I HA 0.103 4.273 4.170 0.000 0.000 0.286 152 I C 1.878 177.914 176.117 -0.136 0.000 1.079 152 I CA -0.217 61.003 61.300 -0.134 0.000 1.398 152 I CB 1.145 39.000 38.000 -0.241 0.000 1.403 152 I HN 0.170 nan 8.210 nan 0.000 0.530 153 A N 6.590 129.334 122.820 -0.126 0.000 1.882 153 A HA -0.209 4.111 4.320 0.000 0.000 0.220 153 A C 2.174 179.729 177.584 -0.048 0.000 1.253 153 A CA 2.443 54.438 52.037 -0.070 0.000 0.664 153 A CB -0.954 18.003 19.000 -0.071 0.000 0.838 153 A HN 0.619 nan 8.150 nan 0.000 0.460 154 V N -0.969 118.850 119.914 -0.159 0.000 2.287 154 V HA -0.256 3.864 4.120 0.000 0.000 0.248 154 V C 2.399 178.616 176.094 0.205 0.000 1.053 154 V CA 2.255 64.520 62.300 -0.058 0.000 1.027 154 V CB -1.047 30.678 31.823 -0.163 0.000 0.646 154 V HN 0.558 nan 8.190 nan 0.000 0.447 155 F N 0.560 120.637 119.950 0.212 0.000 2.293 155 F HA -0.069 4.458 4.527 0.000 0.000 0.300 155 F C 2.192 178.220 175.800 0.381 0.000 1.086 155 F CA 1.250 59.459 58.000 0.348 0.000 1.375 155 F CB -1.065 37.989 39.000 0.090 0.000 1.045 155 F HN 0.317 nan 8.300 nan 0.000 0.516 156 D N 0.202 120.824 120.400 0.371 0.000 2.162 156 D HA -0.139 4.501 4.640 0.000 0.000 0.203 156 D C 2.189 178.693 176.300 0.340 0.000 0.967 156 D CA 0.982 55.179 54.000 0.328 0.000 0.840 156 D CB -0.038 40.869 40.800 0.179 0.000 0.972 156 D HN 0.147 nan 8.370 nan 0.000 0.482 157 K N -0.548 120.016 120.400 0.274 0.000 2.148 157 K HA -0.069 4.251 4.320 0.000 0.000 0.204 157 K C 2.055 178.848 176.600 0.321 0.000 1.050 157 K CA 0.788 57.218 56.287 0.237 0.000 0.942 157 K CB 0.000 32.599 32.500 0.165 0.000 0.724 157 K HN 0.196 nan 8.250 nan 0.000 0.446 158 M N -0.448 119.413 119.600 0.435 0.000 2.132 158 M HA -0.175 4.305 4.480 0.000 0.000 0.263 158 M C 2.054 178.620 176.300 0.444 0.000 1.065 158 M CA 1.427 57.044 55.300 0.529 0.000 1.122 158 M CB -0.428 32.523 32.600 0.585 0.000 1.365 158 M HN 0.395 nan 8.290 nan 0.000 0.411 159 W N 1.241 122.734 121.300 0.321 0.000 2.358 159 W HA -0.181 4.479 4.660 0.000 0.000 0.303 159 W C 1.664 178.274 176.519 0.152 0.000 1.208 159 W CA 1.788 59.277 57.345 0.241 0.000 1.274 159 W CB -0.371 29.261 29.460 0.286 0.000 1.138 159 W HN 0.170 nan 8.180 nan 0.000 0.515 160 T N 0.496 115.086 114.554 0.059 0.000 2.720 160 T HA -0.321 4.029 4.350 0.000 0.000 0.268 160 T C 1.335 175.947 174.700 -0.148 0.000 1.037 160 T CA 2.150 64.211 62.100 -0.065 0.000 1.144 160 T CB -0.897 68.023 68.868 0.087 0.000 0.864 160 T HN 0.396 nan 8.240 nan 0.000 0.444 161 Y N 1.482 121.701 120.300 -0.136 0.000 2.133 161 Y HA -0.025 4.525 4.550 0.000 0.000 0.287 161 Y C 2.306 178.004 175.900 -0.336 0.000 1.134 161 Y CA 1.202 59.187 58.100 -0.192 0.000 1.133 161 Y CB -0.520 37.855 38.460 -0.141 0.000 0.987 161 Y HN 0.085 nan 8.280 nan 0.000 0.502 162 M N 0.376 119.475 119.600 -0.835 0.000 2.108 162 M HA -0.237 4.243 4.480 0.000 0.000 0.261 162 M C 2.420 178.262 176.300 -0.765 0.000 1.066 162 M CA 2.496 57.212 55.300 -0.974 0.000 1.107 162 M CB -0.395 31.863 32.600 -0.569 0.000 1.356 162 M HN 0.347 nan 8.290 nan 0.000 0.406 163 R N -0.122 119.880 120.500 -0.829 0.000 2.193 163 R HA -0.021 4.319 4.340 0.000 0.000 0.229 163 R C 1.515 177.604 176.300 -0.350 0.000 1.110 163 R CA 1.597 57.300 56.100 -0.663 0.000 0.988 163 R CB -1.952 27.686 30.300 -1.103 0.000 0.871 163 R HN 0.684 nan 8.270 nan 0.000 0.458 164 S N -1.412 114.053 115.700 -0.392 0.000 2.666 164 S HA 0.558 5.028 4.470 0.000 0.000 0.239 164 S C 0.786 175.218 174.600 -0.281 0.000 1.031 164 S CA -0.121 57.923 58.200 -0.260 0.000 1.015 164 S CB 0.498 63.580 63.200 -0.197 0.000 0.981 164 S HN 0.783 nan 8.310 nan 0.000 0.547 165 A N 2.131 124.675 122.820 -0.460 0.000 2.498 165 A HA 0.505 4.825 4.320 0.000 0.000 0.239 165 A C 0.178 177.613 177.584 -0.247 0.000 1.068 165 A CA 0.153 51.922 52.037 -0.446 0.000 0.766 165 A CB 0.180 18.677 19.000 -0.838 0.000 1.003 165 A HN 0.361 nan 8.150 nan 0.000 0.497 166 E N 2.475 122.587 120.200 -0.147 0.000 2.224 166 E HA 0.459 4.809 4.350 0.000 0.000 0.265 166 E C -2.151 174.411 176.600 -0.062 0.000 0.878 166 E CA -1.348 54.998 56.400 -0.091 0.000 0.759 166 E CB 1.314 30.976 29.700 -0.062 0.000 1.164 166 E HN 0.726 nan 8.360 nan 0.000 0.414 167 P HA 0.120 nan 4.420 nan 0.000 0.275 167 P C 0.053 177.296 177.300 -0.096 0.000 1.266 167 P CA -0.526 62.534 63.100 -0.066 0.000 0.793 167 P CB 0.599 32.265 31.700 -0.056 0.000 1.074 168 S N -0.513 115.145 115.700 -0.070 0.000 2.563 168 S HA 0.015 4.485 4.470 0.000 0.000 0.294 168 S C 1.181 175.697 174.600 -0.141 0.000 1.279 168 S CA -0.282 57.878 58.200 -0.067 0.000 1.069 168 S CB -0.322 62.914 63.200 0.060 0.000 0.828 168 S HN 0.341 nan 8.310 nan 0.000 0.497 169 V N 3.735 123.451 119.914 -0.329 0.000 3.649 169 V HA 0.407 4.528 4.120 0.000 0.000 0.275 169 V C 0.115 176.058 176.094 -0.251 0.000 1.281 169 V CA -0.069 62.062 62.300 -0.281 0.000 1.143 169 V CB -1.168 30.425 31.823 -0.383 0.000 0.892 169 V HN 0.618 nan 8.190 nan 0.000 0.441 170 F N 1.710 121.713 119.950 0.089 0.000 2.385 170 F HA 0.690 5.217 4.527 0.000 0.000 0.336 170 F C 0.305 176.174 175.800 0.114 0.000 1.100 170 F CA -0.846 57.240 58.000 0.143 0.000 1.116 170 F CB 1.548 40.616 39.000 0.113 0.000 1.166 170 F HN 0.033 nan 8.300 nan 0.000 0.511 171 V N -0.013 120.108 119.914 0.345 0.000 2.815 171 V HA 0.585 4.705 4.120 0.000 0.000 0.314 171 V C 0.571 176.783 176.094 0.198 0.000 1.064 171 V CA -0.933 61.481 62.300 0.190 0.000 0.952 171 V CB 1.648 33.529 31.823 0.095 0.000 1.020 171 V HN 0.633 nan 8.190 nan 0.000 0.439 172 R N 0.508 121.084 120.500 0.127 0.000 2.153 172 R HA 0.225 4.565 4.340 0.000 0.000 0.218 172 R C 0.995 177.377 176.300 0.136 0.000 1.072 172 R CA 1.074 57.247 56.100 0.121 0.000 0.990 172 R CB -0.792 29.555 30.300 0.078 0.000 0.889 172 R HN 1.142 nan 8.270 nan 0.000 0.452 173 T N -5.177 109.454 114.554 0.129 0.000 2.883 173 T HA 0.269 4.619 4.350 0.000 0.000 0.301 173 T C 0.943 175.738 174.700 0.157 0.000 1.158 173 T CA -0.290 61.897 62.100 0.144 0.000 1.007 173 T CB 1.905 70.829 68.868 0.093 0.000 1.186 173 T HN -0.049 nan 8.240 nan 0.000 0.499 174 T N 1.341 116.020 114.554 0.209 0.000 2.720 174 T HA -0.078 4.272 4.350 0.000 0.000 0.268 174 T C 2.383 177.148 174.700 0.109 0.000 1.037 174 T CA 1.838 64.084 62.100 0.243 0.000 1.144 174 T CB -0.833 68.200 68.868 0.275 0.000 0.864 174 T HN 0.873 nan 8.240 nan 0.000 0.444 175 A N 1.202 124.075 122.820 0.089 0.000 1.940 175 A HA -0.167 4.153 4.320 0.000 0.000 0.219 175 A C 2.206 179.784 177.584 -0.010 0.000 1.176 175 A CA 1.971 54.037 52.037 0.048 0.000 0.631 175 A CB -0.604 18.428 19.000 0.053 0.000 0.814 175 A HN 0.630 nan 8.150 nan 0.000 0.446 176 E N -0.661 119.526 120.200 -0.022 0.000 2.072 176 E HA -0.098 4.253 4.350 0.000 0.000 0.191 176 E C 2.070 178.567 176.600 -0.172 0.000 0.985 176 E CA 0.942 57.303 56.400 -0.066 0.000 0.801 176 E CB -0.385 29.296 29.700 -0.031 0.000 0.750 176 E HN 0.523 nan 8.360 nan 0.000 0.452 177 G N 0.385 108.998 108.800 -0.313 0.000 2.402 177 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 177 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 177 G C 1.637 176.238 174.900 -0.499 0.000 1.162 177 G CA 0.873 45.508 45.100 -0.775 0.000 0.777 177 G HN 0.216 nan 8.290 nan 0.000 0.539 178 V N 1.577 121.335 119.914 -0.260 0.000 2.295 178 V HA -0.119 4.001 4.120 0.000 0.000 0.246 178 V C 3.328 179.408 176.094 -0.025 0.000 1.049 178 V CA 2.007 64.278 62.300 -0.048 0.000 1.024 178 V CB -0.865 30.982 31.823 0.040 0.000 0.648 178 V HN 0.461 nan 8.190 nan 0.000 0.447 179 A N -0.163 122.630 122.820 -0.045 0.000 1.972 179 A HA -0.254 4.066 4.320 0.000 0.000 0.219 179 A C 2.393 179.950 177.584 -0.045 0.000 1.169 179 A CA 2.027 54.045 52.037 -0.032 0.000 0.635 179 A CB -0.562 18.417 19.000 -0.036 0.000 0.810 179 A HN 0.491 nan 8.150 nan 0.000 0.446 180 R N -0.489 119.954 120.500 -0.095 0.000 2.075 180 R HA -0.077 4.263 4.340 0.000 0.000 0.232 180 R C 1.915 178.233 176.300 0.031 0.000 1.126 180 R CA 1.612 57.628 56.100 -0.139 0.000 0.963 180 R CB -0.341 29.727 30.300 -0.387 0.000 0.858 180 R HN 0.317 nan 8.270 nan 0.000 0.435 181 V N 0.909 120.914 119.914 0.152 0.000 2.261 181 V HA -0.239 3.881 4.120 0.000 0.000 0.246 181 V C 2.354 178.516 176.094 0.114 0.000 1.047 181 V CA 1.988 64.421 62.300 0.222 0.000 1.015 181 V CB -0.512 31.425 31.823 0.190 0.000 0.642 181 V HN 0.378 nan 8.190 nan 0.000 0.446 182 R N 0.185 120.725 120.500 0.066 0.000 2.105 182 R HA -0.162 4.178 4.340 0.000 0.000 0.239 182 R C 2.000 178.319 176.300 0.031 0.000 1.135 182 R CA 1.336 57.461 56.100 0.043 0.000 0.967 182 R CB -0.221 30.095 30.300 0.027 0.000 0.861 182 R HN 0.361 nan 8.270 nan 0.000 0.442 183 K N -0.520 119.892 120.400 0.019 0.000 2.374 183 K HA 0.153 4.473 4.320 0.000 0.000 0.196 183 K C 1.047 177.656 176.600 0.014 0.000 1.023 183 K CA 0.270 56.562 56.287 0.008 0.000 1.103 183 K CB 0.807 33.301 32.500 -0.011 0.000 0.848 183 K HN -0.098 nan 8.250 nan 0.000 0.528 184 S N 0.790 116.514 115.700 0.039 0.000 2.575 184 S HA 0.069 4.539 4.470 0.000 0.000 0.215 184 S C -0.173 174.463 174.600 0.060 0.000 0.966 184 S CA -0.104 58.130 58.200 0.055 0.000 0.911 184 S CB -0.142 63.125 63.200 0.111 0.000 0.780 184 S HN 0.252 nan 8.310 nan 0.000 0.514 185 K N 0.300 120.729 120.400 0.049 0.000 3.016 185 K HA -0.219 4.101 4.320 0.000 0.000 0.262 185 K C 0.784 177.412 176.600 0.048 0.000 1.043 185 K CA 0.312 56.624 56.287 0.041 0.000 0.761 185 K CB -2.150 30.368 32.500 0.030 0.000 1.230 185 K HN 0.548 nan 8.250 nan 0.000 0.485 186 G N -0.277 108.561 108.800 0.063 0.000 2.179 186 G HA2 -0.326 3.635 3.960 0.000 0.000 0.260 186 G HA3 -0.326 3.635 3.960 0.000 0.000 0.260 186 G C 0.597 175.540 174.900 0.073 0.000 0.977 186 G CA 0.502 45.638 45.100 0.061 0.000 0.641 186 G HN 0.201 nan 8.290 nan 0.000 0.533 187 K N -0.781 119.677 120.400 0.096 0.000 2.404 187 K HA 0.286 4.606 4.320 0.000 0.000 0.194 187 K C -0.100 176.617 176.600 0.195 0.000 1.023 187 K CA -0.080 56.274 56.287 0.112 0.000 1.094 187 K CB 0.243 32.797 32.500 0.090 0.000 0.841 187 K HN 0.591 nan 8.250 nan 0.000 0.523 188 Y N 0.063 120.399 120.300 0.059 0.000 2.396 188 Y HA 0.479 5.029 4.550 0.000 0.000 0.332 188 Y C -1.472 174.494 175.900 0.110 0.000 1.034 188 Y CA -1.341 56.811 58.100 0.086 0.000 1.057 188 Y CB 1.528 40.023 38.460 0.058 0.000 1.220 188 Y HN -0.034 nan 8.280 nan 0.000 0.440 189 A N 4.982 127.579 122.820 -0.372 0.000 2.355 189 A HA 0.658 4.979 4.320 0.000 0.000 0.324 189 A C -2.403 174.949 177.584 -0.386 0.000 1.117 189 A CA -0.571 51.330 52.037 -0.228 0.000 0.785 189 A CB 0.872 19.797 19.000 -0.125 0.000 1.254 189 A HN 0.689 nan 8.150 nan 0.000 0.453 190 Y N 1.685 121.839 120.300 -0.243 0.000 2.364 190 Y HA 0.618 5.168 4.550 0.000 0.000 0.340 190 Y C -1.025 174.866 175.900 -0.015 0.000 0.975 190 Y CA -1.188 56.839 58.100 -0.122 0.000 1.089 190 Y CB 1.401 39.908 38.460 0.079 0.000 1.192 190 Y HN 0.557 nan 8.280 nan 0.000 0.454 191 L N 7.880 128.890 121.223 -0.356 0.000 2.264 191 L HA 0.613 4.953 4.340 0.000 0.000 0.289 191 L C -0.661 175.897 176.870 -0.520 0.000 1.044 191 L CA -0.407 54.266 54.840 -0.277 0.000 0.807 191 L CB 0.750 42.755 42.059 -0.090 0.000 1.192 191 L HN 0.668 nan 8.230 nan 0.000 0.425 192 L N -0.385 120.639 121.223 -0.331 0.000 2.600 192 L HA 0.616 4.956 4.340 0.000 0.000 0.257 192 L C -0.872 175.944 176.870 -0.090 0.000 1.048 192 L CA -1.111 53.578 54.840 -0.252 0.000 0.869 192 L CB 1.793 43.715 42.059 -0.228 0.000 1.482 192 L HN 0.347 nan 8.230 nan 0.000 0.408 193 E N 0.881 121.065 120.200 -0.028 0.000 2.414 193 E HA 0.033 4.384 4.350 0.000 0.000 0.263 193 E C 0.949 177.575 176.600 0.044 0.000 1.000 193 E CA 0.541 56.934 56.400 -0.012 0.000 0.914 193 E CB 1.251 30.979 29.700 0.046 0.000 0.948 193 E HN 0.764 nan 8.360 nan 0.000 0.444 194 S N 2.162 117.856 115.700 -0.009 0.000 2.372 194 S HA -0.291 4.179 4.470 0.000 0.000 0.227 194 S C 1.962 176.641 174.600 0.132 0.000 1.044 194 S CA 2.068 60.288 58.200 0.032 0.000 1.050 194 S CB -0.906 62.276 63.200 -0.030 0.000 0.901 194 S HN 0.727 nan 8.310 nan 0.000 0.447 195 T N -0.897 113.748 114.554 0.151 0.000 2.881 195 T HA -0.017 4.333 4.350 0.000 0.000 0.270 195 T C 1.659 176.705 174.700 0.576 0.000 1.068 195 T CA 1.401 63.690 62.100 0.315 0.000 1.131 195 T CB -0.506 68.488 68.868 0.211 0.000 0.871 195 T HN 0.362 nan 8.240 nan 0.000 0.479 196 M N 2.252 122.109 119.600 0.429 0.000 2.156 196 M HA 0.143 4.623 4.480 0.000 0.000 0.264 196 M C 1.978 178.486 176.300 0.347 0.000 1.067 196 M CA 1.219 56.754 55.300 0.392 0.000 1.131 196 M CB -1.070 31.731 32.600 0.335 0.000 1.368 196 M HN 0.141 nan 8.290 nan 0.000 0.416 197 N N 0.584 119.445 118.700 0.269 0.000 2.061 197 N HA -0.204 4.536 4.740 0.000 0.000 0.193 197 N C 1.526 177.175 175.510 0.231 0.000 1.030 197 N CA 2.099 55.278 53.050 0.214 0.000 0.856 197 N CB -0.222 38.352 38.487 0.145 0.000 1.023 197 N HN 0.586 nan 8.380 nan 0.000 0.424 198 E N -1.301 119.076 120.200 0.294 0.000 2.110 198 E HA -0.217 4.134 4.350 0.000 0.000 0.193 198 E C 1.748 178.579 176.600 0.385 0.000 0.988 198 E CA 1.064 57.673 56.400 0.349 0.000 0.804 198 E CB -0.273 29.677 29.700 0.417 0.000 0.745 198 E HN 0.513 nan 8.360 nan 0.000 0.458 199 Y N 1.388 121.830 120.300 0.237 0.000 2.163 199 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 199 Y C 1.948 177.817 175.900 -0.052 0.000 1.136 199 Y CA 1.279 59.299 58.100 -0.133 0.000 1.147 199 Y CB -0.062 38.066 38.460 -0.554 0.000 0.987 199 Y HN -0.051 nan 8.280 nan 0.000 0.509 200 I N 1.029 121.581 120.570 -0.030 0.000 2.361 200 I HA -0.269 3.901 4.170 0.000 0.000 0.251 200 I C 2.356 178.426 176.117 -0.079 0.000 1.133 200 I CA 1.714 62.952 61.300 -0.104 0.000 1.413 200 I CB -1.454 36.598 38.000 0.086 0.000 1.073 200 I HN 0.443 nan 8.210 nan 0.000 0.424 201 E N 0.600 120.807 120.200 0.011 0.000 2.333 201 E HA -0.209 4.141 4.350 0.000 0.000 0.198 201 E C 1.333 177.934 176.600 0.000 0.000 1.007 201 E CA 0.788 57.206 56.400 0.031 0.000 0.845 201 E CB 0.270 30.019 29.700 0.083 0.000 0.766 201 E HN 0.423 nan 8.360 nan 0.000 0.507 202 Q N 0.242 120.010 119.800 -0.053 0.000 2.220 202 Q HA 0.129 4.469 4.340 0.000 0.000 0.205 202 Q C -0.361 175.547 176.000 -0.155 0.000 0.865 202 Q CA 0.148 55.915 55.803 -0.059 0.000 0.960 202 Q CB 0.716 29.456 28.738 0.003 0.000 1.097 202 Q HN 0.009 nan 8.270 nan 0.000 0.493 203 R N 0.677 121.053 120.500 -0.206 0.000 2.664 203 R HA 0.529 4.869 4.340 0.000 0.000 0.286 203 R C 0.253 176.493 176.300 -0.099 0.000 0.967 203 R CA -0.497 55.480 56.100 -0.205 0.000 0.933 203 R CB 0.138 30.258 30.300 -0.300 0.000 1.146 203 R HN -0.034 nan 8.270 nan 0.000 0.468 204 K N 2.936 123.295 120.400 -0.068 0.000 2.355 204 K HA 0.194 4.514 4.320 0.000 0.000 0.270 204 K C -1.539 175.045 176.600 -0.027 0.000 1.003 204 K CA -0.928 55.338 56.287 -0.034 0.000 0.957 204 K CB -0.642 31.845 32.500 -0.023 0.000 0.939 204 K HN 0.519 nan 8.250 nan 0.000 0.482 205 P HA 0.092 nan 4.420 nan 0.000 0.258 205 P C -0.697 176.601 177.300 -0.004 0.000 1.319 205 P CA 0.046 63.143 63.100 -0.006 0.000 0.785 205 P CB -1.160 30.541 31.700 0.001 0.000 1.252 206 c N 1.129 119.722 118.600 -0.011 0.000 4.167 206 c HA -0.112 4.458 4.570 0.000 0.000 0.302 206 c C 1.030 175.125 174.090 0.008 0.000 1.384 206 c CA 0.878 57.204 56.329 -0.004 0.000 2.041 206 c CB -3.128 39.381 42.510 -0.002 0.000 1.303 206 c HN 0.528 nan 8.230 nan 0.000 0.718 207 D N -0.662 119.746 120.400 0.012 0.000 2.469 207 D HA 0.182 4.822 4.640 0.000 0.000 0.215 207 D C 0.494 176.812 176.300 0.031 0.000 1.154 207 D CA 0.736 54.748 54.000 0.020 0.000 0.832 207 D CB 0.087 40.899 40.800 0.020 0.000 1.008 207 D HN 0.697 nan 8.370 nan 0.000 0.506 208 T N -1.683 112.892 114.554 0.035 0.000 2.930 208 T HA 0.763 5.113 4.350 0.000 0.000 0.290 208 T C 0.017 174.746 174.700 0.050 0.000 1.052 208 T CA -0.931 61.199 62.100 0.050 0.000 1.017 208 T CB 2.329 71.237 68.868 0.067 0.000 1.137 208 T HN 0.241 nan 8.240 nan 0.000 0.511 209 M N -0.549 119.085 119.600 0.057 0.000 2.603 209 M HA 0.586 5.066 4.480 0.000 0.000 0.275 209 M C -1.483 174.852 176.300 0.058 0.000 1.226 209 M CA -1.122 54.211 55.300 0.055 0.000 0.870 209 M CB 2.275 34.900 32.600 0.041 0.000 1.716 209 M HN 0.663 nan 8.290 nan 0.000 0.482 210 K N 2.205 122.641 120.400 0.060 0.000 2.227 210 K HA 0.659 4.979 4.320 0.000 0.000 0.280 210 K C -1.145 175.475 176.600 0.034 0.000 1.041 210 K CA -0.635 55.684 56.287 0.053 0.000 0.905 210 K CB 1.183 33.722 32.500 0.065 0.000 1.068 210 K HN 0.688 nan 8.250 nan 0.000 0.470 211 V N 0.793 120.720 119.914 0.021 0.000 2.769 211 V HA 0.878 4.998 4.120 0.000 0.000 0.312 211 V C 0.228 176.326 176.094 0.007 0.000 1.061 211 V CA 0.016 62.323 62.300 0.011 0.000 0.931 211 V CB 0.726 32.551 31.823 0.004 0.000 1.010 211 V HN 1.086 nan 8.190 nan 0.000 0.433 212 G N 2.134 110.938 108.800 0.007 0.000 2.782 212 G HA2 0.329 4.289 3.960 0.000 0.000 0.228 212 G HA3 0.329 4.289 3.960 0.000 0.000 0.228 212 G C 0.196 175.100 174.900 0.006 0.000 1.372 212 G CA 0.008 45.113 45.100 0.008 0.000 0.862 212 G HN 2.056 nan 8.290 nan 0.000 0.547 213 G N -0.744 108.061 108.800 0.009 0.000 2.531 213 G HA2 0.562 4.522 3.960 0.000 0.000 0.313 213 G HA3 0.562 4.522 3.960 0.000 0.000 0.313 213 G C -0.030 174.860 174.900 -0.016 0.000 1.238 213 G CA -0.230 44.869 45.100 -0.002 0.000 0.994 213 G HN 0.833 nan 8.290 nan 0.000 0.493 214 N N -0.699 117.976 118.700 -0.041 0.000 2.508 214 N HA 0.136 4.876 4.740 0.000 0.000 0.264 214 N C 1.088 176.544 175.510 -0.090 0.000 1.216 214 N CA -0.598 52.400 53.050 -0.088 0.000 0.943 214 N CB 1.567 39.985 38.487 -0.116 0.000 1.113 214 N HN 0.133 nan 8.380 nan 0.000 0.447 215 L N 0.550 121.663 121.223 -0.184 0.000 2.240 215 L HA 0.045 4.385 4.340 0.000 0.000 0.211 215 L C 0.709 177.434 176.870 -0.240 0.000 1.106 215 L CA 1.265 55.977 54.840 -0.213 0.000 0.793 215 L CB -0.649 41.066 42.059 -0.574 0.000 0.927 215 L HN 0.690 nan 8.230 nan 0.000 0.446 216 D N -3.852 116.337 120.400 -0.351 0.000 2.759 216 D HA 0.370 5.010 4.640 0.000 0.000 0.321 216 D C -0.898 175.264 176.300 -0.231 0.000 1.267 216 D CA -0.665 53.168 54.000 -0.279 0.000 0.933 216 D CB 1.114 41.631 40.800 -0.472 0.000 1.431 216 D HN -0.252 nan 8.370 nan 0.000 0.504 217 S N -0.860 114.729 115.700 -0.185 0.000 2.557 217 S HA 0.698 5.168 4.470 0.000 0.000 0.291 217 S C -0.656 173.829 174.600 -0.192 0.000 1.116 217 S CA -0.936 57.158 58.200 -0.177 0.000 0.992 217 S CB 1.557 64.682 63.200 -0.125 0.000 1.028 217 S HN 0.688 nan 8.310 nan 0.000 0.484 218 K N 0.749 121.006 120.400 -0.237 0.000 2.499 218 K HA 0.817 5.137 4.320 0.000 0.000 0.284 218 K C -0.769 175.637 176.600 -0.324 0.000 1.039 218 K CA -1.120 55.014 56.287 -0.255 0.000 0.873 218 K CB 1.170 33.514 32.500 -0.260 0.000 1.545 218 K HN 0.686 nan 8.250 nan 0.000 0.402 219 G N -0.108 108.481 108.800 -0.352 0.000 2.690 219 G HA2 0.572 4.532 3.960 0.000 0.000 0.293 219 G HA3 0.572 4.532 3.960 0.000 0.000 0.293 219 G C -1.977 172.666 174.900 -0.427 0.000 1.399 219 G CA -0.547 44.294 45.100 -0.431 0.000 0.890 219 G HN 0.282 nan 8.290 nan 0.000 0.485 220 Y N -0.182 119.792 120.300 -0.544 0.000 2.323 220 Y HA 0.703 5.253 4.550 0.000 0.000 0.331 220 Y C 0.875 176.338 175.900 -0.729 0.000 1.092 220 Y CA -1.037 56.666 58.100 -0.662 0.000 1.150 220 Y CB 2.075 39.977 38.460 -0.929 0.000 1.200 220 Y HN 0.717 nan 8.280 nan 0.000 0.472 221 G N 2.376 111.120 108.800 -0.093 0.000 2.563 221 G HA2 0.618 4.579 3.960 0.000 0.000 0.302 221 G HA3 0.618 4.579 3.960 0.000 0.000 0.302 221 G C -1.305 173.930 174.900 0.559 0.000 1.301 221 G CA -0.932 44.298 45.100 0.217 0.000 0.965 221 G HN 0.551 nan 8.290 nan 0.000 0.480 222 I N 1.278 122.157 120.570 0.515 0.000 2.496 222 I HA 0.415 4.585 4.170 0.000 0.000 0.285 222 I C 0.780 177.007 176.117 0.184 0.000 1.080 222 I CA -0.162 61.334 61.300 0.325 0.000 1.404 222 I CB 1.438 39.561 38.000 0.206 0.000 1.403 222 I HN 0.513 nan 8.210 nan 0.000 0.539 223 A N 4.984 127.810 122.820 0.010 0.000 2.340 223 A HA 0.860 5.180 4.320 0.000 0.000 0.331 223 A C -0.191 177.263 177.584 -0.217 0.000 1.140 223 A CA -0.411 51.462 52.037 -0.273 0.000 0.801 223 A CB 1.293 19.945 19.000 -0.580 0.000 1.234 223 A HN 0.720 nan 8.150 nan 0.000 0.469 224 T N -0.419 113.983 114.554 -0.253 0.000 2.896 224 T HA 0.745 5.096 4.350 0.000 0.000 0.297 224 T C -3.212 171.351 174.700 -0.229 0.000 1.108 224 T CA -2.018 59.965 62.100 -0.196 0.000 1.004 224 T CB 1.508 70.294 68.868 -0.136 0.000 1.159 224 T HN 0.303 nan 8.240 nan 0.000 0.499 225 P HA 0.259 nan 4.420 nan 0.000 0.272 225 P C -0.317 176.880 177.300 -0.171 0.000 1.223 225 P CA -0.516 62.462 63.100 -0.202 0.000 0.784 225 P CB 0.362 31.964 31.700 -0.163 0.000 0.923 226 K N 1.692 121.988 120.400 -0.174 0.000 2.436 226 K HA 0.321 4.641 4.320 0.000 0.000 0.282 226 K C 1.345 177.886 176.600 -0.097 0.000 1.044 226 K CA 0.948 57.157 56.287 -0.130 0.000 1.028 226 K CB -1.020 31.405 32.500 -0.125 0.000 0.919 226 K HN 0.956 nan 8.250 nan 0.000 0.474 227 G N 1.669 110.422 108.800 -0.077 0.000 2.132 227 G HA2 -0.244 3.716 3.960 0.000 0.000 0.228 227 G HA3 -0.244 3.716 3.960 0.000 0.000 0.228 227 G C 0.145 175.009 174.900 -0.060 0.000 1.000 227 G CA 0.327 45.392 45.100 -0.059 0.000 0.693 227 G HN 0.905 nan 8.290 nan 0.000 0.515 228 S N -0.199 115.458 115.700 -0.072 0.000 2.586 228 S HA 0.624 5.094 4.470 0.000 0.000 0.274 228 S C 1.953 176.518 174.600 -0.057 0.000 1.281 228 S CA 0.806 58.962 58.200 -0.074 0.000 1.035 228 S CB 1.197 64.339 63.200 -0.097 0.000 0.962 228 S HN 1.385 nan 8.310 nan 0.000 0.512 229 S N 4.772 120.440 115.700 -0.054 0.000 2.402 229 S HA -0.050 4.420 4.470 0.000 0.000 0.229 229 S C 1.811 176.392 174.600 -0.033 0.000 1.021 229 S CA 0.748 58.926 58.200 -0.037 0.000 0.974 229 S CB -0.735 62.445 63.200 -0.033 0.000 0.800 229 S HN 0.731 nan 8.310 nan 0.000 0.484 230 L N 1.597 122.784 121.223 -0.060 0.000 2.201 230 L HA 0.037 4.377 4.340 0.000 0.000 0.212 230 L C 2.911 179.769 176.870 -0.019 0.000 1.105 230 L CA 0.787 55.596 54.840 -0.051 0.000 0.775 230 L CB -1.457 40.521 42.059 -0.135 0.000 0.913 230 L HN 0.514 nan 8.230 nan 0.000 0.440 231 G N 1.045 109.824 108.800 -0.035 0.000 2.672 231 G HA2 -0.440 3.520 3.960 0.000 0.000 0.218 231 G HA3 -0.440 3.520 3.960 0.000 0.000 0.218 231 G C 1.298 176.200 174.900 0.004 0.000 1.238 231 G CA 1.534 46.620 45.100 -0.023 0.000 0.791 231 G HN 0.427 nan 8.290 nan 0.000 0.606 232 N N 1.163 119.867 118.700 0.006 0.000 2.104 232 N HA 0.003 4.743 4.740 0.000 0.000 0.190 232 N C 2.331 177.859 175.510 0.029 0.000 1.024 232 N CA 2.014 55.074 53.050 0.016 0.000 0.853 232 N CB -0.442 38.053 38.487 0.013 0.000 1.008 232 N HN 0.316 nan 8.380 nan 0.000 0.424 233 A N -0.191 122.652 122.820 0.038 0.000 1.898 233 A HA -0.017 4.303 4.320 0.000 0.000 0.216 233 A C 2.404 180.028 177.584 0.066 0.000 1.181 233 A CA 1.410 53.481 52.037 0.057 0.000 0.620 233 A CB -0.795 18.253 19.000 0.080 0.000 0.819 233 A HN 0.190 nan 8.150 nan 0.000 0.442 234 V N 0.956 120.912 119.914 0.071 0.000 2.427 234 V HA -0.239 3.881 4.120 0.000 0.000 0.248 234 V C 2.447 178.575 176.094 0.056 0.000 1.051 234 V CA 2.246 64.591 62.300 0.075 0.000 1.048 234 V CB -1.043 30.824 31.823 0.074 0.000 0.666 234 V HN 0.754 nan 8.190 nan 0.000 0.456 235 N N 0.506 119.237 118.700 0.052 0.000 2.084 235 N HA -0.142 4.598 4.740 0.000 0.000 0.190 235 N C 1.665 177.197 175.510 0.037 0.000 1.030 235 N CA 1.712 54.794 53.050 0.053 0.000 0.849 235 N CB -0.314 38.201 38.487 0.046 0.000 1.012 235 N HN 0.441 nan 8.380 nan 0.000 0.423 236 L N -0.320 120.920 121.223 0.028 0.000 2.131 236 L HA -0.044 4.296 4.340 0.000 0.000 0.210 236 L C 2.417 179.284 176.870 -0.006 0.000 1.092 236 L CA 1.061 55.911 54.840 0.017 0.000 0.759 236 L CB -0.624 41.448 42.059 0.022 0.000 0.903 236 L HN 0.229 nan 8.230 nan 0.000 0.435 237 A N -0.131 122.682 122.820 -0.012 0.000 1.902 237 A HA -0.135 4.186 4.320 0.000 0.000 0.217 237 A C 2.350 179.869 177.584 -0.109 0.000 1.181 237 A CA 1.663 53.650 52.037 -0.084 0.000 0.623 237 A CB -0.745 18.224 19.000 -0.052 0.000 0.818 237 A HN 0.178 nan 8.150 nan 0.000 0.443 238 V N 0.221 120.119 119.914 -0.026 0.000 2.295 238 V HA -0.262 3.858 4.120 0.000 0.000 0.246 238 V C 2.574 178.673 176.094 0.009 0.000 1.049 238 V CA 1.962 64.272 62.300 0.016 0.000 1.024 238 V CB -0.796 31.090 31.823 0.104 0.000 0.648 238 V HN 0.570 nan 8.190 nan 0.000 0.447 239 L N -0.067 121.161 121.223 0.008 0.000 2.046 239 L HA -0.216 4.124 4.340 0.000 0.000 0.208 239 L C 2.615 179.474 176.870 -0.017 0.000 1.077 239 L CA 1.875 56.718 54.840 0.005 0.000 0.747 239 L CB -0.638 41.426 42.059 0.009 0.000 0.896 239 L HN 0.321 nan 8.230 nan 0.000 0.432 240 K N 0.990 121.360 120.400 -0.050 0.000 2.026 240 K HA -0.152 4.168 4.320 0.000 0.000 0.208 240 K C 1.959 178.502 176.600 -0.095 0.000 1.048 240 K CA 1.621 57.864 56.287 -0.073 0.000 0.929 240 K CB -0.461 31.971 32.500 -0.113 0.000 0.713 240 K HN 0.171 nan 8.250 nan 0.000 0.439 241 L N 0.748 121.882 121.223 -0.149 0.000 2.083 241 L HA -0.183 4.157 4.340 0.000 0.000 0.209 241 L C 2.370 179.222 176.870 -0.030 0.000 1.083 241 L CA 1.503 56.271 54.840 -0.120 0.000 0.752 241 L CB -0.823 41.152 42.059 -0.140 0.000 0.899 241 L HN 0.366 nan 8.230 nan 0.000 0.433 242 N N 0.728 119.427 118.700 -0.002 0.000 2.080 242 N HA -0.199 4.541 4.740 0.000 0.000 0.189 242 N C 1.706 177.227 175.510 0.017 0.000 1.036 242 N CA 1.499 54.566 53.050 0.028 0.000 0.846 242 N CB -0.024 38.487 38.487 0.040 0.000 1.015 242 N HN 0.280 nan 8.380 nan 0.000 0.423 243 E N -0.251 119.953 120.200 0.007 0.000 2.267 243 E HA -0.145 4.205 4.350 0.000 0.000 0.197 243 E C 1.245 177.852 176.600 0.012 0.000 0.998 243 E CA 0.671 57.076 56.400 0.008 0.000 0.830 243 E CB -0.016 29.687 29.700 0.005 0.000 0.751 243 E HN 0.572 nan 8.360 nan 0.000 0.491 244 Q N -0.970 118.836 119.800 0.010 0.000 2.360 244 Q HA 0.094 4.434 4.340 0.000 0.000 0.202 244 Q C 0.990 177.004 176.000 0.024 0.000 0.915 244 Q CA 0.365 56.180 55.803 0.019 0.000 0.943 244 Q CB 1.039 29.792 28.738 0.025 0.000 1.064 244 Q HN 0.379 nan 8.270 nan 0.000 0.511 245 G N 1.285 110.100 108.800 0.025 0.000 2.184 245 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 245 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 245 G C 0.615 175.539 174.900 0.040 0.000 0.975 245 G CA 0.543 45.663 45.100 0.033 0.000 0.642 245 G HN 0.408 nan 8.290 nan 0.000 0.536 246 L N 0.359 121.600 121.223 0.030 0.000 2.017 246 L HA 0.160 4.500 4.340 0.000 0.000 0.208 246 L C 2.805 179.698 176.870 0.037 0.000 1.073 246 L CA 2.445 57.300 54.840 0.026 0.000 0.745 246 L CB -0.260 41.801 42.059 0.003 0.000 0.894 246 L HN 0.394 nan 8.230 nan 0.000 0.432 247 L N -0.718 120.538 121.223 0.055 0.000 2.131 247 L HA -0.197 4.143 4.340 0.000 0.000 0.210 247 L C 2.137 179.110 176.870 0.172 0.000 1.092 247 L CA 1.081 55.993 54.840 0.120 0.000 0.759 247 L CB -0.912 41.252 42.059 0.175 0.000 0.903 247 L HN 0.337 nan 8.230 nan 0.000 0.435 248 D N 0.185 120.656 120.400 0.118 0.000 2.149 248 D HA -0.168 4.472 4.640 0.000 0.000 0.201 248 D C 2.099 178.478 176.300 0.131 0.000 0.972 248 D CA 1.003 55.071 54.000 0.114 0.000 0.835 248 D CB 0.062 40.909 40.800 0.078 0.000 0.966 248 D HN 0.246 nan 8.370 nan 0.000 0.476 249 K N 0.733 121.196 120.400 0.106 0.000 2.032 249 K HA -0.087 4.233 4.320 0.000 0.000 0.209 249 K C 2.302 178.983 176.600 0.135 0.000 1.048 249 K CA 0.759 57.103 56.287 0.096 0.000 0.927 249 K CB -0.113 32.424 32.500 0.062 0.000 0.712 249 K HN 0.061 nan 8.250 nan 0.000 0.441 250 L N 0.660 121.981 121.223 0.164 0.000 2.131 250 L HA -0.185 4.155 4.340 0.000 0.000 0.210 250 L C 2.478 179.672 176.870 0.539 0.000 1.092 250 L CA 1.083 56.092 54.840 0.281 0.000 0.759 250 L CB -0.408 41.660 42.059 0.016 0.000 0.903 250 L HN 0.186 nan 8.230 nan 0.000 0.435 251 K N 1.157 121.809 120.400 0.420 0.000 2.025 251 K HA -0.167 4.153 4.320 0.000 0.000 0.207 251 K C 1.985 178.706 176.600 0.202 0.000 1.049 251 K CA 2.021 58.440 56.287 0.219 0.000 0.933 251 K CB -0.771 31.727 32.500 -0.003 0.000 0.714 251 K HN 0.292 nan 8.250 nan 0.000 0.438 252 N N 1.162 120.003 118.700 0.234 0.000 2.188 252 N HA -0.178 4.563 4.740 0.000 0.000 0.184 252 N C 1.933 177.555 175.510 0.187 0.000 1.018 252 N CA 1.729 54.960 53.050 0.301 0.000 0.858 252 N CB -0.485 38.167 38.487 0.274 0.000 0.989 252 N HN 0.462 nan 8.380 nan 0.000 0.426 253 K N -1.027 119.434 120.400 0.103 0.000 2.009 253 K HA -0.147 4.173 4.320 0.000 0.000 0.210 253 K C 1.552 178.018 176.600 -0.225 0.000 1.049 253 K CA 1.763 57.969 56.287 -0.134 0.000 0.929 253 K CB -0.333 31.985 32.500 -0.304 0.000 0.714 253 K HN 0.719 nan 8.250 nan 0.000 0.440 254 W N -0.960 120.482 121.300 0.237 0.000 2.737 254 W HA 0.057 4.717 4.660 0.000 0.000 0.262 254 W C 1.938 178.497 176.519 0.068 0.000 1.282 254 W CA -0.504 56.933 57.345 0.153 0.000 1.386 254 W CB 0.060 29.607 29.460 0.145 0.000 1.099 254 W HN 0.203 nan 8.180 nan 0.000 0.621 255 W N -1.820 119.455 121.300 -0.041 0.000 2.726 255 W HA -0.053 4.607 4.660 0.000 0.000 0.285 255 W C 1.677 178.029 176.519 -0.279 0.000 1.110 255 W CA 0.816 57.989 57.345 -0.287 0.000 1.579 255 W CB -0.803 28.077 29.460 -0.967 0.000 1.118 255 W HN -0.115 nan 8.180 nan 0.000 0.556 256 Y N 0.350 120.866 120.300 0.360 0.000 2.301 256 Y HA -0.007 4.543 4.550 0.000 0.000 0.295 256 Y C 1.985 177.947 175.900 0.104 0.000 1.126 256 Y CA 0.369 58.585 58.100 0.193 0.000 1.154 256 Y CB -1.302 37.254 38.460 0.160 0.000 1.075 256 Y HN -0.214 nan 8.280 nan 0.000 0.534 257 D N 0.556 121.076 120.400 0.199 0.000 2.309 257 D HA -0.072 4.568 4.640 0.000 0.000 0.212 257 D C 1.962 178.281 176.300 0.033 0.000 0.968 257 D CA 1.585 55.635 54.000 0.082 0.000 0.882 257 D CB -0.033 40.774 40.800 0.012 0.000 0.918 257 D HN 0.509 nan 8.370 nan 0.000 0.503 258 K N 0.647 121.073 120.400 0.044 0.000 2.353 258 K HA 0.318 4.639 4.320 0.000 0.000 0.195 258 K C 1.228 177.846 176.600 0.029 0.000 1.031 258 K CA 0.426 56.726 56.287 0.022 0.000 1.079 258 K CB -0.391 32.130 32.500 0.036 0.000 0.857 258 K HN 0.198 nan 8.250 nan 0.000 0.535 259 G N 1.240 110.077 108.800 0.061 0.000 2.287 259 G HA2 0.150 4.110 3.960 0.000 0.000 0.235 259 G HA3 0.150 4.110 3.960 0.000 0.000 0.235 259 G C 0.240 175.148 174.900 0.014 0.000 1.258 259 G CA 0.178 45.303 45.100 0.041 0.000 0.884 259 G HN 0.611 nan 8.290 nan 0.000 0.518 260 E N 0.554 120.744 120.200 -0.016 0.000 2.562 260 E HA 0.130 4.480 4.350 0.000 0.000 0.214 260 E C 0.388 176.984 176.600 -0.007 0.000 0.979 260 E CA -0.370 56.022 56.400 -0.014 0.000 1.002 260 E CB 0.507 30.189 29.700 -0.031 0.000 1.048 260 E HN 0.406 nan 8.360 nan 0.000 0.488 261 c N 0.000 118.600 118.600 0.001 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.333 56.329 0.007 0.000 1.963 261 c CB 0.000 42.514 42.510 0.006 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568