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 3pd9_1_B DATA FIRST_RESID 0 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 KWWYDKGEcG 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 0 N HA 0.000 nan 4.740 nan 0.000 0.220 0 N C 0.000 175.523 175.510 0.022 0.000 1.280 0 N CA 0.000 53.065 53.050 0.024 0.000 0.885 0 N CB 0.000 38.507 38.487 0.034 0.000 1.341 1 K N 0.493 120.903 120.400 0.015 0.000 2.295 1 K HA 0.562 4.882 4.320 0.000 0.000 0.239 1 K C -0.213 176.399 176.600 0.019 0.000 0.991 1 K CA -0.563 55.730 56.287 0.010 0.000 0.845 1 K CB 1.070 33.565 32.500 -0.008 0.000 1.197 1 K HN 0.283 nan 8.250 nan 0.000 0.441 2 T N 1.148 115.716 114.554 0.022 0.000 2.853 2 T HA 0.113 4.463 4.350 0.000 0.000 0.298 2 T C 0.228 174.931 174.700 0.006 0.000 0.978 2 T CA -0.308 61.816 62.100 0.040 0.000 1.152 2 T CB 0.302 69.189 68.868 0.031 0.000 0.914 2 T HN 0.108 nan 8.240 nan 0.000 0.539 3 V N 5.262 125.176 119.914 -0.000 0.000 2.508 3 V HA 0.106 4.226 4.120 0.000 0.000 0.281 3 V C 0.478 176.562 176.094 -0.017 0.000 1.041 3 V CA -0.467 61.756 62.300 -0.129 0.000 1.016 3 V CB 1.034 32.560 31.823 -0.495 0.000 0.984 3 V HN 0.645 nan 8.190 nan 0.000 0.478 4 V N 6.759 126.647 119.914 -0.045 0.000 2.408 4 V HA 0.202 4.323 4.120 0.000 0.000 0.267 4 V C 0.151 176.234 176.094 -0.019 0.000 1.047 4 V CA -0.263 62.033 62.300 -0.007 0.000 0.937 4 V CB 1.367 33.179 31.823 -0.018 0.000 0.999 4 V HN 0.615 nan 8.190 nan 0.000 0.472 5 V N 4.536 124.469 119.914 0.031 0.000 2.350 5 V HA 0.296 4.416 4.120 0.000 0.000 0.276 5 V C 0.529 176.612 176.094 -0.019 0.000 1.028 5 V CA -0.206 62.099 62.300 0.008 0.000 0.860 5 V CB 1.611 33.475 31.823 0.069 0.000 0.990 5 V HN 0.902 nan 8.190 nan 0.000 0.453 6 T N 4.038 118.563 114.554 -0.048 0.000 2.845 6 T HA 0.551 4.901 4.350 0.000 0.000 0.288 6 T C -0.101 174.549 174.700 -0.083 0.000 0.980 6 T CA 0.195 62.257 62.100 -0.063 0.000 1.071 6 T CB 1.144 69.976 68.868 -0.059 0.000 0.941 6 T HN 0.933 nan 8.240 nan 0.000 0.487 7 T N 3.473 117.956 114.554 -0.118 0.000 2.647 7 T HA 0.706 5.056 4.350 0.000 0.000 0.295 7 T C -1.698 172.891 174.700 -0.185 0.000 1.126 7 T CA -0.674 61.340 62.100 -0.143 0.000 1.040 7 T CB 1.092 69.869 68.868 -0.152 0.000 1.472 7 T HN 0.658 nan 8.240 nan 0.000 0.500 8 I N 1.284 121.732 120.570 -0.203 0.000 2.686 8 I HA 0.508 4.679 4.170 0.000 0.000 0.295 8 I C -1.153 174.856 176.117 -0.181 0.000 1.114 8 I CA -1.176 59.985 61.300 -0.232 0.000 1.038 8 I CB 1.784 39.557 38.000 -0.378 0.000 1.238 8 I HN 0.565 nan 8.210 nan 0.000 0.420 9 L N 6.302 127.434 121.223 -0.152 0.000 2.462 9 L HA 0.268 4.608 4.340 0.000 0.000 0.283 9 L C -0.619 176.220 176.870 -0.052 0.000 1.166 9 L CA 0.376 55.157 54.840 -0.098 0.000 0.964 9 L CB -0.259 41.758 42.059 -0.069 0.000 1.294 9 L HN 0.462 nan 8.230 nan 0.000 0.449 10 E N 1.911 122.098 120.200 -0.021 0.000 2.302 10 E HA 0.270 4.620 4.350 0.000 0.000 0.263 10 E C -0.997 175.629 176.600 0.043 0.000 0.897 10 E CA -0.359 56.075 56.400 0.056 0.000 0.809 10 E CB 1.344 31.108 29.700 0.107 0.000 1.270 10 E HN 0.317 nan 8.360 nan 0.000 0.410 11 S N 5.630 121.299 115.700 -0.051 0.000 2.564 11 S HA 0.262 4.732 4.470 0.000 0.000 0.278 11 S C -1.867 172.308 174.600 -0.707 0.000 1.333 11 S CA -0.826 57.190 58.200 -0.307 0.000 1.048 11 S CB 0.914 64.017 63.200 -0.162 0.000 0.900 11 S HN 0.520 nan 8.310 nan 0.000 0.505 12 P HA 0.208 nan 4.420 nan 0.000 0.259 12 P C -0.127 176.636 177.300 -0.894 0.000 1.530 12 P CA -0.079 62.343 63.100 -1.130 0.000 1.022 12 P CB -0.069 30.762 31.700 -1.448 0.000 1.514 13 Y N 0.070 120.111 120.300 -0.430 0.000 2.153 13 Y HA -0.006 4.545 4.550 0.000 0.000 0.289 13 Y C 1.409 177.136 175.900 -0.289 0.000 1.127 13 Y CA 0.976 58.928 58.100 -0.246 0.000 1.131 13 Y CB -0.289 38.104 38.460 -0.112 0.000 0.995 13 Y HN -0.244 nan 8.280 nan 0.000 0.505 14 V N 1.303 121.159 119.914 -0.095 0.000 2.623 14 V HA 0.396 4.516 4.120 0.000 0.000 0.304 14 V C -0.613 175.414 176.094 -0.112 0.000 1.054 14 V CA -0.955 61.263 62.300 -0.136 0.000 0.882 14 V CB 1.735 33.468 31.823 -0.149 0.000 1.002 14 V HN 0.096 nan 8.190 nan 0.000 0.424 15 M N 4.581 124.137 119.600 -0.074 0.000 2.484 15 M HA 0.623 5.103 4.480 0.000 0.000 0.289 15 M C -0.990 175.351 176.300 0.068 0.000 1.206 15 M CA -0.785 54.502 55.300 -0.022 0.000 0.892 15 M CB 2.485 35.051 32.600 -0.056 0.000 1.712 15 M HN 0.353 nan 8.290 nan 0.000 0.462 16 M N 2.116 121.732 119.600 0.028 0.000 2.219 16 M HA 0.269 4.749 4.480 0.000 0.000 0.353 16 M C -0.069 176.243 176.300 0.020 0.000 1.304 16 M CA 0.388 55.666 55.300 -0.037 0.000 1.115 16 M CB -0.308 32.098 32.600 -0.324 0.000 1.664 16 M HN 0.539 nan 8.290 nan 0.000 0.459 17 K N 1.766 122.202 120.400 0.060 0.000 2.319 17 K HA 0.014 4.335 4.320 0.000 0.000 0.265 17 K C 1.077 177.775 176.600 0.164 0.000 1.000 17 K CA -0.099 56.251 56.287 0.104 0.000 0.943 17 K CB 0.994 33.542 32.500 0.080 0.000 0.950 17 K HN 0.529 nan 8.250 nan 0.000 0.485 18 K N 1.558 122.036 120.400 0.131 0.000 2.034 18 K HA -0.226 4.094 4.320 0.000 0.000 0.214 18 K C 0.696 177.358 176.600 0.102 0.000 1.051 18 K CA 1.861 58.224 56.287 0.126 0.000 0.931 18 K CB 0.050 32.596 32.500 0.076 0.000 0.715 18 K HN 0.414 nan 8.250 nan 0.000 0.446 19 N N 0.625 119.351 118.700 0.044 0.000 2.346 19 N HA -0.007 4.733 4.740 0.000 0.000 0.225 19 N C 0.465 175.919 175.510 -0.092 0.000 1.144 19 N CA 0.334 53.358 53.050 -0.044 0.000 0.837 19 N CB -0.100 38.369 38.487 -0.030 0.000 1.069 19 N HN 0.495 nan 8.380 nan 0.000 0.487 20 H N 0.657 119.703 119.070 -0.040 0.000 2.426 20 H HA -0.121 4.435 4.556 0.000 0.000 0.298 20 H C 1.508 176.794 175.328 -0.069 0.000 1.107 20 H CA 1.621 57.622 56.048 -0.078 0.000 1.298 20 H CB 0.012 29.720 29.762 -0.089 0.000 1.377 20 H HN 0.223 nan 8.280 nan 0.000 0.519 21 E N 2.218 122.037 120.200 -0.636 0.000 2.409 21 E HA -0.173 4.177 4.350 0.000 0.000 0.198 21 E C 1.423 177.922 176.600 -0.168 0.000 1.024 21 E CA 1.313 57.488 56.400 -0.375 0.000 0.861 21 E CB -0.306 29.159 29.700 -0.391 0.000 0.788 21 E HN 0.960 nan 8.360 nan 0.000 0.521 22 M N -0.768 118.748 119.600 -0.140 0.000 2.596 22 M HA 0.429 4.909 4.480 0.000 0.000 0.364 22 M C -0.561 175.701 176.300 -0.064 0.000 1.158 22 M CA -0.232 55.018 55.300 -0.083 0.000 0.940 22 M CB 0.497 33.053 32.600 -0.072 0.000 1.388 22 M HN -0.194 nan 8.290 nan 0.000 0.522 23 L N 0.760 121.942 121.223 -0.067 0.000 2.319 23 L HA 0.699 5.039 4.340 0.000 0.000 0.267 23 L C -0.398 176.430 176.870 -0.069 0.000 1.011 23 L CA -0.607 54.196 54.840 -0.061 0.000 0.818 23 L CB 2.305 44.327 42.059 -0.062 0.000 1.316 23 L HN 0.243 nan 8.230 nan 0.000 0.432 24 E N -0.182 119.978 120.200 -0.066 0.000 2.369 24 E HA 0.602 4.952 4.350 0.000 0.000 0.270 24 E C -0.143 176.418 176.600 -0.065 0.000 0.909 24 E CA -0.319 56.044 56.400 -0.061 0.000 0.775 24 E CB 2.294 31.971 29.700 -0.037 0.000 1.270 24 E HN 0.763 nan 8.360 nan 0.000 0.445 25 G N 1.941 110.713 108.800 -0.046 0.000 2.566 25 G HA2 -0.357 3.603 3.960 0.000 0.000 0.280 25 G HA3 -0.357 3.603 3.960 0.000 0.000 0.280 25 G C 0.502 175.396 174.900 -0.011 0.000 1.225 25 G CA 0.406 45.496 45.100 -0.015 0.000 0.966 25 G HN 0.601 nan 8.290 nan 0.000 0.560 26 N N 1.166 119.876 118.700 0.017 0.000 2.381 26 N HA -0.019 4.721 4.740 0.000 0.000 0.182 26 N C 2.010 177.550 175.510 0.049 0.000 1.025 26 N CA 1.524 54.633 53.050 0.099 0.000 0.888 26 N CB -0.254 38.245 38.487 0.020 0.000 0.965 26 N HN 0.764 nan 8.380 nan 0.000 0.438 27 E N 0.433 120.614 120.200 -0.031 0.000 2.338 27 E HA -0.054 4.296 4.350 0.000 0.000 0.197 27 E C 1.626 178.162 176.600 -0.108 0.000 1.007 27 E CA 0.352 56.729 56.400 -0.038 0.000 0.849 27 E CB 0.012 29.691 29.700 -0.035 0.000 0.774 27 E HN 0.333 nan 8.360 nan 0.000 0.506 28 R N -0.213 120.112 120.500 -0.291 0.000 2.189 28 R HA -0.064 4.276 4.340 0.000 0.000 0.223 28 R C 0.054 176.071 176.300 -0.472 0.000 1.092 28 R CA 0.841 56.652 56.100 -0.481 0.000 0.989 28 R CB 0.070 29.869 30.300 -0.835 0.000 0.876 28 R HN 0.123 nan 8.270 nan 0.000 0.457 29 Y N 0.087 120.405 120.300 0.030 0.000 2.549 29 Y HA 0.327 4.877 4.550 0.000 0.000 0.339 29 Y C 0.052 175.958 175.900 0.010 0.000 1.053 29 Y CA -1.547 56.556 58.100 0.004 0.000 1.105 29 Y CB 1.352 39.807 38.460 -0.009 0.000 1.258 29 Y HN -0.010 nan 8.280 nan 0.000 0.478 30 E N 0.124 120.407 120.200 0.138 0.000 2.433 30 E HA 0.824 5.174 4.350 0.000 0.000 0.278 30 E C -0.685 175.750 176.600 -0.275 0.000 0.976 30 E CA -1.128 55.299 56.400 0.044 0.000 0.793 30 E CB 2.623 32.423 29.700 0.166 0.000 1.311 30 E HN 0.933 nan 8.360 nan 0.000 0.460 31 G N 0.123 108.493 108.800 -0.717 0.000 2.361 31 G HA2 -0.160 3.800 3.960 0.000 0.000 0.331 31 G HA3 -0.160 3.800 3.960 0.000 0.000 0.331 31 G C -0.517 173.591 174.900 -1.321 0.000 1.324 31 G CA -0.318 43.813 45.100 -1.615 0.000 0.984 31 G HN 0.693 nan 8.290 nan 0.000 0.586 32 Y N -0.301 119.097 120.300 -1.503 0.000 2.165 32 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 32 Y C 2.925 178.720 175.900 -0.176 0.000 1.155 32 Y CA 3.112 60.859 58.100 -0.588 0.000 1.164 32 Y CB -0.187 38.178 38.460 -0.157 0.000 0.978 32 Y HN 0.536 nan 8.280 nan 0.000 0.513 33 C N -1.077 118.289 119.300 0.109 0.000 2.495 33 C HA -0.011 4.449 4.460 0.000 0.000 0.275 33 C C 2.649 177.601 174.990 -0.063 0.000 1.392 33 C CA 0.609 59.669 59.018 0.070 0.000 1.766 33 C CB -0.905 26.905 27.740 0.117 0.000 1.933 33 C HN 0.515 nan 8.230 nan 0.000 0.519 34 V N 1.145 121.009 119.914 -0.082 0.000 2.379 34 V HA -0.163 3.957 4.120 0.000 0.000 0.245 34 V C 2.093 178.192 176.094 0.009 0.000 1.044 34 V CA 2.110 64.404 62.300 -0.009 0.000 1.036 34 V CB -0.606 31.227 31.823 0.015 0.000 0.664 34 V HN 0.429 nan 8.190 nan 0.000 0.453 35 D N -0.004 120.389 120.400 -0.012 0.000 2.117 35 D HA -0.144 4.496 4.640 0.000 0.000 0.197 35 D C 1.935 178.186 176.300 -0.081 0.000 0.987 35 D CA 1.090 55.104 54.000 0.024 0.000 0.829 35 D CB -0.312 40.564 40.800 0.127 0.000 0.961 35 D HN 0.316 nan 8.370 nan 0.000 0.460 36 L N 0.874 121.979 121.223 -0.198 0.000 2.046 36 L HA -0.038 4.302 4.340 0.000 0.000 0.208 36 L C 2.086 178.836 176.870 -0.201 0.000 1.077 36 L CA 1.655 56.347 54.840 -0.246 0.000 0.747 36 L CB -0.878 40.964 42.059 -0.362 0.000 0.896 36 L HN -0.024 nan 8.230 nan 0.000 0.432 37 A N -0.392 122.314 122.820 -0.191 0.000 1.908 37 A HA -0.156 4.165 4.320 0.000 0.000 0.218 37 A C 2.476 179.828 177.584 -0.386 0.000 1.181 37 A CA 2.029 53.889 52.037 -0.296 0.000 0.627 37 A CB -1.233 17.608 19.000 -0.265 0.000 0.818 37 A HN 0.579 nan 8.150 nan 0.000 0.445 38 A N -0.471 122.262 122.820 -0.145 0.000 1.883 38 A HA -0.183 4.137 4.320 0.000 0.000 0.217 38 A C 1.983 179.521 177.584 -0.077 0.000 1.186 38 A CA 1.765 53.794 52.037 -0.013 0.000 0.624 38 A CB -0.468 18.590 19.000 0.096 0.000 0.822 38 A HN 0.501 nan 8.150 nan 0.000 0.444 39 E N -0.200 119.961 120.200 -0.066 0.000 2.072 39 E HA -0.134 4.217 4.350 0.000 0.000 0.191 39 E C 2.088 178.682 176.600 -0.009 0.000 0.985 39 E CA 0.911 57.311 56.400 -0.001 0.000 0.801 39 E CB -0.346 29.349 29.700 -0.008 0.000 0.750 39 E HN 0.558 nan 8.360 nan 0.000 0.452 40 I N 1.170 121.662 120.570 -0.130 0.000 2.179 40 I HA -0.203 3.967 4.170 0.000 0.000 0.242 40 I C 2.480 178.381 176.117 -0.360 0.000 1.088 40 I CA 1.036 62.244 61.300 -0.155 0.000 1.357 40 I CB -1.430 36.496 38.000 -0.122 0.000 1.051 40 I HN -0.054 nan 8.210 nan 0.000 0.409 41 A N 0.970 123.412 122.820 -0.631 0.000 1.908 41 A HA -0.271 4.049 4.320 0.000 0.000 0.218 41 A C 2.470 179.643 177.584 -0.685 0.000 1.181 41 A CA 2.178 53.471 52.037 -1.240 0.000 0.627 41 A CB -0.588 17.931 19.000 -0.802 0.000 0.818 41 A HN 0.471 nan 8.150 nan 0.000 0.445 42 K N -1.218 118.990 120.400 -0.320 0.000 2.001 42 K HA -0.212 4.108 4.320 0.000 0.000 0.208 42 K C 1.875 178.346 176.600 -0.216 0.000 1.048 42 K CA 1.757 57.916 56.287 -0.213 0.000 0.932 42 K CB -0.400 32.005 32.500 -0.157 0.000 0.715 42 K HN 0.557 nan 8.250 nan 0.000 0.437 43 H N -0.788 118.185 119.070 -0.162 0.000 2.489 43 H HA -0.042 4.514 4.556 0.000 0.000 0.293 43 H C 1.651 176.921 175.328 -0.098 0.000 1.066 43 H CA 1.632 57.617 56.048 -0.104 0.000 1.305 43 H CB 0.085 29.801 29.762 -0.077 0.000 1.386 43 H HN 0.273 nan 8.280 nan 0.000 0.551 44 C N -0.814 118.447 119.300 -0.065 0.000 2.912 44 C HA 0.375 4.835 4.460 0.000 0.000 0.274 44 C C 1.466 176.439 174.990 -0.028 0.000 1.248 44 C CA 0.445 59.452 59.018 -0.018 0.000 1.694 44 C CB -0.495 27.285 27.740 0.067 0.000 2.024 44 C HN 0.809 nan 8.230 nan 0.000 0.605 45 G N 2.137 110.851 108.800 -0.143 0.000 2.324 45 G HA2 -0.215 3.745 3.960 0.000 0.000 0.292 45 G HA3 -0.215 3.745 3.960 0.000 0.000 0.292 45 G C -0.410 174.514 174.900 0.040 0.000 1.079 45 G CA 0.550 45.610 45.100 -0.068 0.000 1.026 45 G HN 0.748 nan 8.290 nan 0.000 0.506 46 F N -1.822 118.162 119.950 0.056 0.000 2.603 46 F HA 0.899 5.426 4.527 0.000 0.000 0.317 46 F C -0.125 175.765 175.800 0.151 0.000 1.066 46 F CA -2.602 55.446 58.000 0.079 0.000 0.941 46 F CB 1.187 40.225 39.000 0.064 0.000 1.291 46 F HN 0.050 nan 8.300 nan 0.000 0.472 47 K N 1.186 121.866 120.400 0.466 0.000 2.098 47 K HA 0.574 4.894 4.320 0.000 0.000 0.261 47 K C -1.615 175.295 176.600 0.516 0.000 0.987 47 K CA -0.687 55.819 56.287 0.365 0.000 0.916 47 K CB 1.500 34.087 32.500 0.146 0.000 1.039 47 K HN 0.823 nan 8.250 nan 0.000 0.455 48 Y N -1.744 118.691 120.300 0.224 0.000 2.609 48 Y HA 0.486 5.036 4.550 0.000 0.000 0.336 48 Y C -1.368 174.593 175.900 0.102 0.000 1.129 48 Y CA -1.349 56.856 58.100 0.175 0.000 1.040 48 Y CB 1.432 40.075 38.460 0.306 0.000 1.310 48 Y HN 0.315 nan 8.280 nan 0.000 0.460 49 K N 3.317 123.797 120.400 0.134 0.000 2.413 49 K HA 0.541 4.862 4.320 0.000 0.000 0.257 49 K C -1.664 175.023 176.600 0.145 0.000 0.946 49 K CA -0.662 55.660 56.287 0.059 0.000 0.823 49 K CB 1.190 33.711 32.500 0.035 0.000 1.109 49 K HN 0.890 nan 8.250 nan 0.000 0.427 50 L N 3.953 125.270 121.223 0.157 0.000 2.360 50 L HA 0.253 4.593 4.340 0.000 0.000 0.276 50 L C 0.279 177.178 176.870 0.049 0.000 1.121 50 L CA -0.232 54.678 54.840 0.115 0.000 0.845 50 L CB 1.009 43.142 42.059 0.122 0.000 1.143 50 L HN 0.729 nan 8.230 nan 0.000 0.452 51 T N 1.058 115.599 114.554 -0.022 0.000 2.848 51 T HA 0.538 4.888 4.350 0.000 0.000 0.285 51 T C -0.305 174.332 174.700 -0.106 0.000 0.995 51 T CA -0.869 61.212 62.100 -0.032 0.000 0.970 51 T CB 1.500 70.366 68.868 -0.004 0.000 0.976 51 T HN 0.155 nan 8.240 nan 0.000 0.441 52 I N 3.644 124.142 120.570 -0.120 0.000 2.471 52 I HA 0.168 4.338 4.170 0.000 0.000 0.286 52 I C 1.169 177.234 176.117 -0.086 0.000 1.079 52 I CA -0.862 60.351 61.300 -0.144 0.000 1.398 52 I CB 0.929 38.849 38.000 -0.134 0.000 1.403 52 I HN 0.637 nan 8.210 nan 0.000 0.530 53 V N 7.585 127.440 119.914 -0.100 0.000 2.694 53 V HA 0.074 4.194 4.120 0.000 0.000 0.306 53 V C 1.578 177.641 176.094 -0.052 0.000 1.054 53 V CA 0.889 63.146 62.300 -0.070 0.000 1.161 53 V CB 1.119 32.890 31.823 -0.087 0.000 0.916 53 V HN 1.031 nan 8.190 nan 0.000 0.490 54 G N 4.779 113.563 108.800 -0.026 0.000 2.459 54 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 54 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 54 G C 0.888 175.778 174.900 -0.016 0.000 1.183 54 G CA 0.909 46.000 45.100 -0.015 0.000 0.776 54 G HN 1.004 nan 8.290 nan 0.000 0.552 55 D N -0.276 120.116 120.400 -0.012 0.000 2.349 55 D HA 0.202 4.842 4.640 0.000 0.000 0.224 55 D C 1.724 178.010 176.300 -0.024 0.000 1.029 55 D CA 0.595 54.590 54.000 -0.008 0.000 0.879 55 D CB -0.750 40.056 40.800 0.009 0.000 0.906 55 D HN 0.534 nan 8.370 nan 0.000 0.528 56 G N 0.166 108.933 108.800 -0.054 0.000 2.203 56 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 56 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 56 G C 0.076 174.897 174.900 -0.130 0.000 1.012 56 G CA 0.565 45.610 45.100 -0.093 0.000 0.749 56 G HN 0.506 nan 8.290 nan 0.000 0.512 57 K N -1.722 118.614 120.400 -0.108 0.000 2.238 57 K HA 0.612 4.932 4.320 0.000 0.000 0.239 57 K C 0.658 177.167 176.600 -0.152 0.000 0.987 57 K CA -1.046 55.195 56.287 -0.077 0.000 0.857 57 K CB 1.084 33.608 32.500 0.041 0.000 1.154 57 K HN 0.006 nan 8.250 nan 0.000 0.439 58 Y N 0.331 120.663 120.300 0.054 0.000 2.176 58 Y HA 0.101 4.651 4.550 0.000 0.000 0.291 58 Y C 1.117 177.077 175.900 0.100 0.000 1.122 58 Y CA 0.990 59.123 58.100 0.056 0.000 1.128 58 Y CB 0.501 38.993 38.460 0.054 0.000 1.005 58 Y HN 0.782 nan 8.280 nan 0.000 0.509 59 G N -0.658 108.325 108.800 0.304 0.000 2.163 59 G HA2 0.493 4.453 3.960 0.000 0.000 0.191 59 G HA3 0.493 4.453 3.960 0.000 0.000 0.191 59 G C -1.669 173.456 174.900 0.376 0.000 1.517 59 G CA -0.426 44.872 45.100 0.330 0.000 1.024 59 G HN 0.426 nan 8.290 nan 0.000 0.664 60 A N 2.199 125.199 122.820 0.300 0.000 2.594 60 A HA 0.949 5.269 4.320 0.000 0.000 0.291 60 A C -0.350 177.063 177.584 -0.285 0.000 1.105 60 A CA -0.892 51.187 52.037 0.071 0.000 0.694 60 A CB 1.814 20.826 19.000 0.021 0.000 1.291 60 A HN 1.083 nan 8.150 nan 0.000 0.410 61 R N 1.270 121.310 120.500 -0.766 0.000 2.229 61 R HA 0.282 4.622 4.340 0.000 0.000 0.332 61 R C -0.837 175.193 176.300 -0.449 0.000 0.989 61 R CA -0.501 55.001 56.100 -0.996 0.000 0.842 61 R CB 0.676 30.075 30.300 -1.501 0.000 1.119 61 R HN 0.833 nan 8.270 nan 0.000 0.456 62 D N 3.477 123.703 120.400 -0.290 0.000 2.488 62 D HA -0.051 4.589 4.640 0.000 0.000 0.238 62 D C 0.610 176.814 176.300 -0.160 0.000 1.138 62 D CA 0.446 54.347 54.000 -0.165 0.000 0.873 62 D CB 1.509 42.248 40.800 -0.102 0.000 1.183 62 D HN 0.684 nan 8.370 nan 0.000 0.458 63 A N 4.585 127.338 122.820 -0.113 0.000 1.929 63 A HA -0.149 4.171 4.320 0.000 0.000 0.216 63 A C 1.648 179.193 177.584 -0.065 0.000 1.176 63 A CA 1.183 53.167 52.037 -0.089 0.000 0.628 63 A CB -0.061 18.903 19.000 -0.060 0.000 0.816 63 A HN 0.622 nan 8.150 nan 0.000 0.444 64 D N -0.163 120.205 120.400 -0.053 0.000 2.096 64 D HA -0.109 4.532 4.640 0.000 0.000 0.207 64 D C 2.364 178.641 176.300 -0.038 0.000 0.976 64 D CA 2.562 56.540 54.000 -0.037 0.000 0.875 64 D CB -1.173 39.609 40.800 -0.030 0.000 1.009 64 D HN 0.510 nan 8.370 nan 0.000 0.449 65 T N -1.052 113.478 114.554 -0.040 0.000 2.929 65 T HA -0.146 4.204 4.350 0.000 0.000 0.271 65 T C 0.868 175.549 174.700 -0.032 0.000 1.085 65 T CA 1.109 63.190 62.100 -0.032 0.000 1.125 65 T CB -0.052 68.796 68.868 -0.034 0.000 0.874 65 T HN 0.006 nan 8.240 nan 0.000 0.494 66 K N 0.308 120.668 120.400 -0.066 0.000 3.281 66 K HA -0.110 4.210 4.320 0.000 0.000 0.295 66 K C -0.084 176.472 176.600 -0.073 0.000 1.233 66 K CA 0.481 56.714 56.287 -0.091 0.000 0.866 66 K CB -2.607 29.876 32.500 -0.028 0.000 1.265 66 K HN 0.612 nan 8.250 nan 0.000 0.482 67 I N 0.176 120.715 120.570 -0.052 0.000 2.440 67 I HA 0.177 4.348 4.170 0.000 0.000 0.294 67 I C 0.678 176.814 176.117 0.033 0.000 0.995 67 I CA -0.692 60.655 61.300 0.080 0.000 1.306 67 I CB 0.542 38.560 38.000 0.029 0.000 1.407 67 I HN -0.041 nan 8.210 nan 0.000 0.501 68 W N 5.762 127.247 121.300 0.309 0.000 2.316 68 W HA 0.187 4.847 4.660 0.000 0.000 0.311 68 W C 0.470 177.118 176.519 0.215 0.000 1.217 68 W CA -0.175 57.294 57.345 0.208 0.000 1.199 68 W CB 0.554 30.073 29.460 0.099 0.000 1.202 68 W HN 0.513 nan 8.180 nan 0.000 0.528 69 N N 1.893 120.786 118.700 0.321 0.000 2.643 69 N HA 0.773 5.513 4.740 0.000 0.000 0.305 69 N C 0.650 176.295 175.510 0.224 0.000 1.283 69 N CA 0.108 53.291 53.050 0.222 0.000 0.946 69 N CB -0.185 38.372 38.487 0.117 0.000 1.149 69 N HN 0.677 nan 8.380 nan 0.000 0.600 70 G N -0.887 107.993 108.800 0.134 0.000 2.641 70 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 70 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 70 G C 0.629 175.571 174.900 0.069 0.000 1.315 70 G CA 0.494 45.646 45.100 0.086 0.000 0.907 70 G HN 0.664 nan 8.290 nan 0.000 0.572 71 M N -0.582 119.034 119.600 0.026 0.000 2.213 71 M HA -0.090 4.390 4.480 0.000 0.000 0.263 71 M C 2.771 179.067 176.300 -0.007 0.000 1.062 71 M CA 1.888 57.185 55.300 -0.005 0.000 1.105 71 M CB -0.484 32.100 32.600 -0.027 0.000 1.385 71 M HN 0.377 nan 8.290 nan 0.000 0.417 72 V N 0.214 120.147 119.914 0.031 0.000 2.295 72 V HA -0.204 3.916 4.120 0.000 0.000 0.246 72 V C 2.575 178.604 176.094 -0.108 0.000 1.049 72 V CA 2.233 64.489 62.300 -0.074 0.000 1.024 72 V CB -1.601 30.203 31.823 -0.031 0.000 0.648 72 V HN 0.622 nan 8.190 nan 0.000 0.447 73 G N -0.486 108.374 108.800 0.101 0.000 2.418 73 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 73 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 73 G C 1.441 176.429 174.900 0.147 0.000 1.158 73 G CA 0.661 45.883 45.100 0.204 0.000 0.771 73 G HN 0.484 nan 8.290 nan 0.000 0.545 74 E N 0.552 120.804 120.200 0.086 0.000 2.070 74 E HA -0.128 4.222 4.350 0.000 0.000 0.197 74 E C 2.663 179.247 176.600 -0.027 0.000 1.004 74 E CA 0.797 57.223 56.400 0.044 0.000 0.805 74 E CB -0.404 29.298 29.700 0.004 0.000 0.744 74 E HN 0.473 nan 8.360 nan 0.000 0.451 75 L N 0.236 121.395 121.223 -0.108 0.000 2.044 75 L HA -0.121 4.219 4.340 0.000 0.000 0.205 75 L C 2.632 179.363 176.870 -0.232 0.000 1.075 75 L CA 0.619 55.357 54.840 -0.171 0.000 0.747 75 L CB -0.557 41.365 42.059 -0.229 0.000 0.903 75 L HN -0.034 nan 8.230 nan 0.000 0.435 76 V N -0.953 118.743 119.914 -0.364 0.000 2.392 76 V HA -0.292 3.829 4.120 0.000 0.000 0.249 76 V C 1.716 177.495 176.094 -0.525 0.000 1.059 76 V CA 1.777 63.738 62.300 -0.565 0.000 1.051 76 V CB -0.631 30.651 31.823 -0.901 0.000 0.658 76 V HN 0.381 nan 8.190 nan 0.000 0.455 77 Y N -0.051 120.223 120.300 -0.042 0.000 2.468 77 Y HA 0.489 5.039 4.550 0.000 0.000 0.268 77 Y C 1.777 177.661 175.900 -0.027 0.000 1.177 77 Y CA 0.055 58.146 58.100 -0.015 0.000 1.265 77 Y CB -0.061 38.408 38.460 0.014 0.000 1.103 77 Y HN 0.280 nan 8.280 nan 0.000 0.522 78 G N 0.247 109.062 108.800 0.026 0.000 2.147 78 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 78 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 78 G C 1.313 176.221 174.900 0.012 0.000 1.005 78 G CA 0.426 45.526 45.100 0.000 0.000 0.713 78 G HN 0.256 nan 8.290 nan 0.000 0.515 79 K N -0.368 120.050 120.400 0.030 0.000 2.228 79 K HA 0.431 4.752 4.320 0.000 0.000 0.202 79 K C 1.298 177.894 176.600 -0.007 0.000 1.051 79 K CA 1.289 57.589 56.287 0.021 0.000 0.960 79 K CB 0.249 32.775 32.500 0.043 0.000 0.743 79 K HN 1.016 nan 8.250 nan 0.000 0.458 80 A N 0.715 123.518 122.820 -0.028 0.000 2.469 80 A HA 0.414 4.734 4.320 0.000 0.000 0.299 80 A C -0.314 177.224 177.584 -0.077 0.000 1.098 80 A CA -0.663 51.345 52.037 -0.049 0.000 0.737 80 A CB 1.243 20.212 19.000 -0.051 0.000 1.312 80 A HN -0.077 nan 8.150 nan 0.000 0.414 81 D N -0.191 120.153 120.400 -0.093 0.000 2.301 81 D HA 0.202 4.842 4.640 0.000 0.000 0.206 81 D C 0.096 176.308 176.300 -0.146 0.000 0.979 81 D CA 1.183 55.107 54.000 -0.126 0.000 0.874 81 D CB 0.722 41.429 40.800 -0.156 0.000 0.968 81 D HN 0.464 nan 8.370 nan 0.000 0.510 82 I N -0.375 120.116 120.570 -0.132 0.000 2.828 82 I HA 0.432 4.602 4.170 0.000 0.000 0.295 82 I C -2.064 173.994 176.117 -0.099 0.000 1.459 82 I CA -0.814 60.410 61.300 -0.128 0.000 1.015 82 I CB 2.119 40.035 38.000 -0.140 0.000 1.345 82 I HN -0.196 nan 8.210 nan 0.000 0.449 83 A N 7.688 130.452 122.820 -0.093 0.000 2.318 83 A HA 0.822 5.142 4.320 0.000 0.000 0.317 83 A C -1.133 176.432 177.584 -0.032 0.000 1.159 83 A CA -0.441 51.557 52.037 -0.065 0.000 0.799 83 A CB 0.842 19.802 19.000 -0.067 0.000 1.194 83 A HN 0.557 nan 8.150 nan 0.000 0.479 84 I N 2.332 122.877 120.570 -0.041 0.000 2.466 84 I HA 0.619 4.789 4.170 0.000 0.000 0.279 84 I C 0.133 176.224 176.117 -0.042 0.000 1.033 84 I CA 0.034 61.303 61.300 -0.052 0.000 1.123 84 I CB 1.342 39.283 38.000 -0.099 0.000 1.237 84 I HN 0.829 nan 8.210 nan 0.000 0.460 85 A N 7.310 130.136 122.820 0.011 0.000 2.544 85 A HA 0.673 4.993 4.320 0.000 0.000 0.291 85 A C -2.850 174.656 177.584 -0.131 0.000 1.055 85 A CA -0.935 51.069 52.037 -0.054 0.000 0.651 85 A CB 1.298 20.259 19.000 -0.065 0.000 1.296 85 A HN 0.338 nan 8.150 nan 0.000 0.431 86 P HA 0.281 nan 4.420 nan 0.000 0.235 86 P C -0.776 175.942 177.300 -0.970 0.000 1.765 86 P CA 0.270 62.493 63.100 -1.462 0.000 1.034 86 P CB -0.437 30.180 31.700 -1.804 0.000 1.984 87 L N 1.946 122.961 121.223 -0.347 0.000 2.262 87 L HA 0.351 4.691 4.340 0.000 0.000 0.288 87 L C 0.030 176.994 176.870 0.157 0.000 1.035 87 L CA -0.030 54.841 54.840 0.053 0.000 0.820 87 L CB 0.974 43.181 42.059 0.246 0.000 1.204 87 L HN -0.072 nan 8.230 nan 0.000 0.424 88 T N 6.323 120.938 114.554 0.102 0.000 2.870 88 T HA 0.317 4.667 4.350 0.000 0.000 0.300 88 T C 0.556 175.102 174.700 -0.257 0.000 0.989 88 T CA 0.070 62.181 62.100 0.019 0.000 1.139 88 T CB -0.009 68.839 68.868 -0.033 0.000 0.920 88 T HN 0.405 nan 8.240 nan 0.000 0.537 89 I N 4.616 124.865 120.570 -0.536 0.000 2.505 89 I HA 0.171 4.341 4.170 0.000 0.000 0.287 89 I C 1.176 177.008 176.117 -0.475 0.000 1.104 89 I CA 0.042 60.752 61.300 -0.983 0.000 1.387 89 I CB -0.005 37.520 38.000 -0.792 0.000 1.404 89 I HN 0.706 nan 8.210 nan 0.000 0.528 90 T N 2.787 117.137 114.554 -0.340 0.000 2.901 90 T HA 0.338 4.689 4.350 0.000 0.000 0.293 90 T C 0.495 175.171 174.700 -0.039 0.000 1.084 90 T CA -0.911 61.117 62.100 -0.121 0.000 1.008 90 T CB 1.849 70.701 68.868 -0.026 0.000 1.170 90 T HN 0.353 nan 8.240 nan 0.000 0.509 91 L N 1.964 123.179 121.223 -0.012 0.000 1.989 91 L HA 0.019 4.359 4.340 0.000 0.000 0.211 91 L C 2.497 179.408 176.870 0.068 0.000 1.071 91 L CA 1.810 56.661 54.840 0.019 0.000 0.749 91 L CB -1.098 40.966 42.059 0.008 0.000 0.890 91 L HN 0.699 nan 8.230 nan 0.000 0.431 92 V N -0.018 119.954 119.914 0.096 0.000 2.392 92 V HA -0.309 3.811 4.120 0.000 0.000 0.249 92 V C 2.777 178.997 176.094 0.209 0.000 1.059 92 V CA 2.183 64.587 62.300 0.173 0.000 1.051 92 V CB -0.675 31.274 31.823 0.210 0.000 0.658 92 V HN 0.476 nan 8.190 nan 0.000 0.455 93 R N -0.333 120.280 120.500 0.188 0.000 2.073 93 R HA -0.137 4.203 4.340 0.000 0.000 0.229 93 R C 2.323 178.710 176.300 0.145 0.000 1.120 93 R CA 1.302 57.491 56.100 0.149 0.000 0.967 93 R CB -0.254 30.250 30.300 0.339 0.000 0.862 93 R HN 0.443 nan 8.270 nan 0.000 0.436 94 E N 1.247 121.583 120.200 0.226 0.000 2.265 94 E HA -0.183 4.167 4.350 0.000 0.000 0.196 94 E C 1.180 177.816 176.600 0.060 0.000 0.996 94 E CA 1.228 57.746 56.400 0.197 0.000 0.832 94 E CB 0.122 29.911 29.700 0.148 0.000 0.756 94 E HN 0.328 nan 8.360 nan 0.000 0.491 95 E N -0.950 119.273 120.200 0.039 0.000 2.274 95 E HA -0.096 4.254 4.350 0.000 0.000 0.194 95 E C 1.699 178.269 176.600 -0.049 0.000 0.996 95 E CA 1.171 57.579 56.400 0.014 0.000 0.840 95 E CB 0.357 30.090 29.700 0.055 0.000 0.772 95 E HN 0.373 nan 8.360 nan 0.000 0.491 96 V N -1.716 118.111 119.914 -0.145 0.000 3.612 96 V HA 0.283 4.403 4.120 0.000 0.000 0.268 96 V C 0.666 176.560 176.094 -0.333 0.000 1.365 96 V CA -0.347 61.784 62.300 -0.282 0.000 1.044 96 V CB -0.229 31.271 31.823 -0.537 0.000 0.820 96 V HN 0.118 nan 8.190 nan 0.000 0.444 97 I N -2.573 117.813 120.570 -0.307 0.000 3.174 97 I HA 0.745 4.915 4.170 0.000 0.000 0.313 97 I C -1.488 174.460 176.117 -0.281 0.000 1.155 97 I CA -0.858 60.234 61.300 -0.347 0.000 0.977 97 I CB 2.117 39.816 38.000 -0.501 0.000 1.248 97 I HN -0.190 nan 8.210 nan 0.000 0.453 98 D N 1.870 122.094 120.400 -0.293 0.000 2.225 98 D HA 0.554 5.194 4.640 0.000 0.000 0.249 98 D C -1.298 174.806 176.300 -0.327 0.000 1.052 98 D CA 0.360 54.246 54.000 -0.190 0.000 0.909 98 D CB 1.710 42.443 40.800 -0.112 0.000 1.186 98 D HN 0.343 nan 8.370 nan 0.000 0.431 99 F N 0.320 120.259 119.950 -0.019 0.000 2.540 99 F HA 0.210 4.738 4.527 0.000 0.000 0.317 99 F C 0.966 176.781 175.800 0.024 0.000 1.104 99 F CA -0.908 57.097 58.000 0.009 0.000 0.913 99 F CB 1.589 40.593 39.000 0.007 0.000 1.170 99 F HN 0.165 nan 8.300 nan 0.000 0.450 100 S N 2.546 118.396 115.700 0.251 0.000 2.596 100 S HA 0.274 4.744 4.470 0.000 0.000 0.260 100 S C 0.028 174.732 174.600 0.172 0.000 1.336 100 S CA -1.020 57.289 58.200 0.181 0.000 0.993 100 S CB 0.491 63.802 63.200 0.184 0.000 0.923 100 S HN 0.411 nan 8.310 nan 0.000 0.567 101 K N 1.397 121.865 120.400 0.114 0.000 2.440 101 K HA 0.195 4.515 4.320 0.000 0.000 0.270 101 K C -2.488 174.168 176.600 0.093 0.000 0.980 101 K CA -1.466 54.865 56.287 0.074 0.000 0.953 101 K CB -0.799 31.732 32.500 0.052 0.000 0.925 101 K HN 0.482 nan 8.250 nan 0.000 0.497 102 P HA -0.026 nan 4.420 nan 0.000 0.265 102 P C 0.218 177.535 177.300 0.027 0.000 1.193 102 P CA 0.119 63.181 63.100 -0.064 0.000 0.765 102 P CB 0.065 31.671 31.700 -0.156 0.000 0.823 103 F N 1.156 121.166 119.950 0.100 0.000 2.749 103 F HA 0.498 5.025 4.527 0.000 0.000 0.300 103 F C 0.458 176.336 175.800 0.130 0.000 1.103 103 F CA -0.203 57.874 58.000 0.128 0.000 1.342 103 F CB 0.173 39.288 39.000 0.190 0.000 1.098 103 F HN 0.125 nan 8.300 nan 0.000 0.586 104 M N 0.491 119.879 119.600 -0.354 0.000 2.426 104 M HA 0.456 4.936 4.480 0.000 0.000 0.289 104 M C -1.614 174.428 176.300 -0.431 0.000 1.168 104 M CA -0.298 54.842 55.300 -0.266 0.000 0.933 104 M CB 2.031 34.542 32.600 -0.149 0.000 1.750 104 M HN -0.097 nan 8.290 nan 0.000 0.494 105 S N 4.814 120.312 115.700 -0.336 0.000 2.608 105 S HA 0.909 5.380 4.470 0.000 0.000 0.291 105 S C -0.967 173.384 174.600 -0.414 0.000 1.146 105 S CA -0.824 57.161 58.200 -0.359 0.000 1.043 105 S CB 1.576 64.638 63.200 -0.229 0.000 1.037 105 S HN 0.616 nan 8.310 nan 0.000 0.520 106 L N -1.139 119.828 121.223 -0.428 0.000 2.801 106 L HA 1.017 5.357 4.340 0.000 0.000 0.264 106 L C -0.592 176.099 176.870 -0.298 0.000 1.086 106 L CA -0.716 53.905 54.840 -0.365 0.000 0.920 106 L CB 1.025 42.794 42.059 -0.482 0.000 1.529 106 L HN 0.806 nan 8.230 nan 0.000 0.399 107 G N 0.120 108.773 108.800 -0.246 0.000 2.718 107 G HA2 0.596 4.556 3.960 0.000 0.000 0.295 107 G HA3 0.596 4.556 3.960 0.000 0.000 0.295 107 G C -1.114 173.635 174.900 -0.252 0.000 1.421 107 G CA -0.810 44.136 45.100 -0.257 0.000 0.902 107 G HN 0.667 nan 8.290 nan 0.000 0.501 108 I N 1.706 122.067 120.570 -0.350 0.000 2.775 108 I HA 0.244 4.415 4.170 0.000 0.000 0.290 108 I C 0.990 176.967 176.117 -0.234 0.000 1.203 108 I CA 0.724 61.823 61.300 -0.335 0.000 1.433 108 I CB 0.808 38.465 38.000 -0.572 0.000 1.354 108 I HN 0.602 nan 8.210 nan 0.000 0.579 109 S N 6.293 121.902 115.700 -0.151 0.000 2.685 109 S HA 0.719 5.189 4.470 0.000 0.000 0.282 109 S C -0.772 173.783 174.600 -0.073 0.000 1.159 109 S CA -0.994 57.150 58.200 -0.092 0.000 0.833 109 S CB 1.777 64.945 63.200 -0.053 0.000 1.151 109 S HN 0.397 nan 8.310 nan 0.000 0.485 110 I N 1.597 122.142 120.570 -0.042 0.000 2.362 110 I HA 0.388 4.559 4.170 0.000 0.000 0.289 110 I C -0.378 175.739 176.117 0.001 0.000 0.994 110 I CA -0.478 60.799 61.300 -0.038 0.000 1.158 110 I CB 1.724 39.699 38.000 -0.043 0.000 1.315 110 I HN 0.648 nan 8.210 nan 0.000 0.451 111 M N 8.717 128.335 119.600 0.031 0.000 2.180 111 M HA 0.629 5.109 4.480 0.000 0.000 0.350 111 M C -1.112 175.242 176.300 0.091 0.000 1.125 111 M CA -0.454 54.901 55.300 0.091 0.000 1.031 111 M CB 1.263 33.970 32.600 0.178 0.000 1.623 111 M HN 0.629 nan 8.290 nan 0.000 0.451 112 I N 0.910 121.525 120.570 0.075 0.000 3.002 112 I HA 0.583 4.753 4.170 0.000 0.000 0.310 112 I C -0.979 175.184 176.117 0.075 0.000 1.087 112 I CA -1.177 60.163 61.300 0.067 0.000 1.017 112 I CB 1.918 39.940 38.000 0.036 0.000 1.226 112 I HN 0.681 nan 8.210 nan 0.000 0.443 113 K N 2.878 123.324 120.400 0.077 0.000 2.350 113 K HA 0.206 4.527 4.320 0.000 0.000 0.279 113 K C -0.313 176.316 176.600 0.048 0.000 1.027 113 K CA -0.319 56.007 56.287 0.066 0.000 0.969 113 K CB 0.651 33.191 32.500 0.068 0.000 0.954 113 K HN 0.558 nan 8.250 nan 0.000 0.474 114 K N 1.882 122.307 120.400 0.042 0.000 2.530 114 K HA -0.115 4.205 4.320 0.000 0.000 0.280 114 K C 0.823 177.440 176.600 0.029 0.000 1.004 114 K CA 1.290 57.596 56.287 0.033 0.000 1.071 114 K CB 0.178 32.696 32.500 0.029 0.000 0.876 114 K HN 0.975 nan 8.250 nan 0.000 0.487 115 G N 2.230 111.044 108.800 0.024 0.000 2.213 115 G HA2 -0.251 3.709 3.960 0.000 0.000 0.236 115 G HA3 -0.251 3.709 3.960 0.000 0.000 0.236 115 G C 0.249 175.161 174.900 0.020 0.000 0.991 115 G CA 0.018 45.130 45.100 0.020 0.000 0.629 115 G HN 0.590 nan 8.290 nan 0.000 0.517 116 T N 4.134 118.702 114.554 0.024 0.000 2.871 116 T HA 0.415 4.765 4.350 0.000 0.000 0.296 116 T C -1.538 173.169 174.700 0.012 0.000 0.998 116 T CA 0.506 62.619 62.100 0.021 0.000 1.162 116 T CB 1.373 70.257 68.868 0.027 0.000 0.947 116 T HN 0.242 nan 8.240 nan 0.000 0.536 117 P HA 0.297 nan 4.420 nan 0.000 0.226 117 P C -0.873 176.424 177.300 -0.006 0.000 1.783 117 P CA -0.075 63.026 63.100 0.002 0.000 0.980 117 P CB -0.259 31.443 31.700 0.003 0.000 1.967 118 I N 1.237 121.802 120.570 -0.009 0.000 2.607 118 I HA 0.221 4.392 4.170 0.000 0.000 0.290 118 I C 0.845 176.951 176.117 -0.018 0.000 1.129 118 I CA -0.580 60.707 61.300 -0.022 0.000 1.042 118 I CB 2.498 40.476 38.000 -0.038 0.000 1.242 118 I HN 0.060 nan 8.210 nan 0.000 0.421 119 E N 2.638 122.827 120.200 -0.019 0.000 2.572 119 E HA 0.143 4.493 4.350 0.000 0.000 0.220 119 E C -0.090 176.503 176.600 -0.011 0.000 0.945 119 E CA 0.052 56.445 56.400 -0.012 0.000 1.070 119 E CB 1.124 30.820 29.700 -0.007 0.000 1.090 119 E HN 0.681 nan 8.360 nan 0.000 0.506 120 S N -1.445 114.244 115.700 -0.020 0.000 2.587 120 S HA 0.563 5.033 4.470 0.000 0.000 0.269 120 S C 0.574 175.164 174.600 -0.016 0.000 1.154 120 S CA -0.348 57.849 58.200 -0.005 0.000 0.824 120 S CB 1.267 64.469 63.200 0.003 0.000 1.118 120 S HN -0.034 nan 8.310 nan 0.000 0.462 121 A N 0.846 123.689 122.820 0.038 0.000 1.933 121 A HA -0.046 4.274 4.320 0.000 0.000 0.218 121 A C 1.934 179.531 177.584 0.022 0.000 1.175 121 A CA 1.944 54.021 52.037 0.066 0.000 0.628 121 A CB -1.224 17.965 19.000 0.315 0.000 0.814 121 A HN 0.986 nan 8.150 nan 0.000 0.444 122 E N -0.116 120.099 120.200 0.026 0.000 2.085 122 E HA -0.269 4.081 4.350 0.000 0.000 0.194 122 E C 1.327 177.909 176.600 -0.031 0.000 0.994 122 E CA 1.518 57.913 56.400 -0.007 0.000 0.801 122 E CB -0.153 29.538 29.700 -0.016 0.000 0.743 122 E HN 0.553 nan 8.360 nan 0.000 0.453 123 D N 0.566 120.941 120.400 -0.040 0.000 2.092 123 D HA -0.194 4.446 4.640 0.000 0.000 0.193 123 D C 2.138 178.387 176.300 -0.085 0.000 0.994 123 D CA 0.964 54.933 54.000 -0.051 0.000 0.828 123 D CB -0.402 40.371 40.800 -0.046 0.000 0.963 123 D HN 0.257 nan 8.370 nan 0.000 0.450 124 L N 0.975 122.102 121.223 -0.161 0.000 2.013 124 L HA -0.218 4.122 4.340 0.000 0.000 0.212 124 L C 2.557 179.311 176.870 -0.193 0.000 1.073 124 L CA 1.625 56.281 54.840 -0.306 0.000 0.753 124 L CB -0.619 41.003 42.059 -0.727 0.000 0.890 124 L HN 0.106 nan 8.230 nan 0.000 0.432 125 S N -0.665 114.961 115.700 -0.122 0.000 2.447 125 S HA -0.164 4.306 4.470 0.000 0.000 0.233 125 S C 1.671 176.274 174.600 0.006 0.000 1.006 125 S CA 0.809 59.011 58.200 0.004 0.000 0.957 125 S CB -0.239 62.990 63.200 0.047 0.000 0.773 125 S HN 0.406 nan 8.310 nan 0.000 0.507 126 K N 0.921 121.310 120.400 -0.018 0.000 2.410 126 K HA 0.174 4.494 4.320 0.000 0.000 0.200 126 K C 0.092 176.680 176.600 -0.020 0.000 1.023 126 K CA -0.070 56.209 56.287 -0.014 0.000 1.149 126 K CB 0.260 32.751 32.500 -0.015 0.000 0.859 126 K HN 0.704 nan 8.250 nan 0.000 0.514 127 Q N -1.803 117.980 119.800 -0.029 0.000 2.501 127 Q HA 0.259 4.599 4.340 0.000 0.000 0.288 127 Q C 0.227 176.188 176.000 -0.066 0.000 1.051 127 Q CA -0.886 54.897 55.803 -0.033 0.000 0.788 127 Q CB 1.232 29.956 28.738 -0.023 0.000 1.469 127 Q HN -0.024 nan 8.270 nan 0.000 0.416 128 T N -3.965 110.551 114.554 -0.062 0.000 2.975 128 T HA 0.147 4.497 4.350 0.000 0.000 0.261 128 T C 1.087 175.757 174.700 -0.050 0.000 0.984 128 T CA 0.518 62.559 62.100 -0.098 0.000 0.911 128 T CB 0.109 68.942 68.868 -0.058 0.000 1.127 128 T HN 0.538 nan 8.240 nan 0.000 0.514 129 E N 2.024 122.212 120.200 -0.019 0.000 2.051 129 E HA 0.056 4.407 4.350 0.000 0.000 0.192 129 E C 0.195 176.809 176.600 0.022 0.000 0.991 129 E CA 0.854 57.257 56.400 0.005 0.000 0.799 129 E CB -0.432 29.272 29.700 0.007 0.000 0.748 129 E HN 0.690 nan 8.360 nan 0.000 0.449 130 I N 1.403 121.989 120.570 0.027 0.000 2.312 130 I HA 0.300 4.471 4.170 0.000 0.000 0.291 130 I C 0.148 176.316 176.117 0.085 0.000 1.031 130 I CA -0.642 60.695 61.300 0.061 0.000 1.293 130 I CB 1.362 39.394 38.000 0.053 0.000 1.403 130 I HN 0.104 nan 8.210 nan 0.000 0.484 131 A N 6.959 129.842 122.820 0.105 0.000 2.287 131 A HA 0.738 5.058 4.320 0.000 0.000 0.273 131 A C -0.893 176.705 177.584 0.023 0.000 1.091 131 A CA -0.049 52.043 52.037 0.091 0.000 0.817 131 A CB 0.495 19.630 19.000 0.224 0.000 1.069 131 A HN 0.722 nan 8.150 nan 0.000 0.492 132 Y N -2.676 117.593 120.300 -0.052 0.000 2.592 132 Y HA 0.712 5.263 4.550 0.000 0.000 0.334 132 Y C -0.137 175.653 175.900 -0.184 0.000 1.136 132 Y CA -0.534 57.345 58.100 -0.368 0.000 1.042 132 Y CB 0.640 38.943 38.460 -0.261 0.000 1.325 132 Y HN 1.178 nan 8.280 nan 0.000 0.457 133 G N 0.088 108.851 108.800 -0.060 0.000 2.663 133 G HA2 0.657 4.617 3.960 0.000 0.000 0.299 133 G HA3 0.657 4.617 3.960 0.000 0.000 0.299 133 G C -1.304 173.720 174.900 0.207 0.000 1.372 133 G CA -0.405 44.686 45.100 -0.015 0.000 0.781 133 G HN 1.243 nan 8.290 nan 0.000 0.491 134 T N -2.627 112.112 114.554 0.308 0.000 2.804 134 T HA 0.647 4.997 4.350 0.000 0.000 0.290 134 T C -0.671 174.424 174.700 0.659 0.000 1.099 134 T CA -0.678 61.687 62.100 0.442 0.000 1.011 134 T CB 1.446 70.563 68.868 0.416 0.000 1.291 134 T HN 0.927 nan 8.240 nan 0.000 0.523 135 L N 2.062 123.604 121.223 0.532 0.000 2.499 135 L HA 0.243 4.583 4.340 0.000 0.000 0.273 135 L C 1.314 178.419 176.870 0.393 0.000 1.195 135 L CA 0.437 55.552 54.840 0.458 0.000 0.882 135 L CB 0.060 42.329 42.059 0.350 0.000 1.133 135 L HN 0.882 nan 8.230 nan 0.000 0.483 136 D N 1.352 121.949 120.400 0.327 0.000 2.389 136 D HA -0.086 4.554 4.640 0.000 0.000 0.221 136 D C 0.238 176.564 176.300 0.044 0.000 0.974 136 D CA 0.942 55.034 54.000 0.152 0.000 0.923 136 D CB 0.322 41.204 40.800 0.137 0.000 0.892 136 D HN 0.479 nan 8.370 nan 0.000 0.518 137 S N -2.431 113.347 115.700 0.129 0.000 2.625 137 S HA 0.678 5.148 4.470 0.000 0.000 0.271 137 S C -0.364 174.327 174.600 0.151 0.000 1.161 137 S CA 0.039 58.305 58.200 0.110 0.000 0.820 137 S CB 1.318 64.589 63.200 0.119 0.000 1.137 137 S HN 0.479 nan 8.310 nan 0.000 0.470 138 G N 1.307 110.184 108.800 0.129 0.000 2.483 138 G HA2 -0.084 3.877 3.960 0.000 0.000 0.521 138 G HA3 -0.084 3.877 3.960 0.000 0.000 0.521 138 G C 0.636 175.572 174.900 0.060 0.000 1.278 138 G CA 0.571 45.733 45.100 0.104 0.000 0.965 138 G HN 1.781 nan 8.290 nan 0.000 0.504 139 S N -1.660 114.043 115.700 0.006 0.000 2.461 139 S HA 0.015 4.485 4.470 0.000 0.000 0.228 139 S C 2.111 176.724 174.600 0.023 0.000 1.005 139 S CA 2.289 60.492 58.200 0.005 0.000 0.942 139 S CB -0.213 62.965 63.200 -0.037 0.000 0.776 139 S HN 1.037 nan 8.310 nan 0.000 0.514 140 T N 2.278 116.850 114.554 0.031 0.000 2.770 140 T HA 0.030 4.380 4.350 0.000 0.000 0.263 140 T C 1.734 176.610 174.700 0.293 0.000 1.039 140 T CA 1.409 63.566 62.100 0.095 0.000 1.142 140 T CB -0.269 68.644 68.868 0.075 0.000 0.868 140 T HN 0.529 nan 8.240 nan 0.000 0.435 141 K N 0.918 121.480 120.400 0.269 0.000 2.032 141 K HA -0.192 4.128 4.320 0.000 0.000 0.209 141 K C 2.320 178.988 176.600 0.113 0.000 1.048 141 K CA 1.631 58.109 56.287 0.318 0.000 0.927 141 K CB -0.087 32.544 32.500 0.218 0.000 0.712 141 K HN 0.111 nan 8.250 nan 0.000 0.441 142 E N 0.092 120.309 120.200 0.028 0.000 2.153 142 E HA -0.192 4.158 4.350 0.000 0.000 0.194 142 E C 1.611 178.141 176.600 -0.116 0.000 0.988 142 E CA 1.167 57.515 56.400 -0.086 0.000 0.811 142 E CB -0.335 29.345 29.700 -0.035 0.000 0.746 142 E HN 0.409 nan 8.360 nan 0.000 0.466 143 F N -0.495 119.338 119.950 -0.195 0.000 2.095 143 F HA -0.184 4.343 4.527 0.000 0.000 0.298 143 F C 1.595 177.151 175.800 -0.408 0.000 1.104 143 F CA 1.543 59.345 58.000 -0.330 0.000 1.232 143 F CB -0.310 38.415 39.000 -0.458 0.000 0.987 143 F HN 0.045 nan 8.300 nan 0.000 0.475 144 F N 0.416 120.324 119.950 -0.070 0.000 2.163 144 F HA -0.015 4.512 4.527 0.000 0.000 0.297 144 F C 2.689 178.102 175.800 -0.645 0.000 1.094 144 F CA 1.546 59.468 58.000 -0.130 0.000 1.290 144 F CB -0.858 38.327 39.000 0.308 0.000 1.017 144 F HN -0.147 nan 8.300 nan 0.000 0.483 145 R N 0.481 120.344 120.500 -1.062 0.000 2.105 145 R HA -0.125 4.215 4.340 0.000 0.000 0.239 145 R C 1.867 177.712 176.300 -0.758 0.000 1.135 145 R CA 1.333 56.403 56.100 -1.716 0.000 0.967 145 R CB -0.010 29.542 30.300 -1.247 0.000 0.861 145 R HN 0.099 nan 8.270 nan 0.000 0.442 146 R N -0.005 120.194 120.500 -0.500 0.000 2.312 146 R HA 0.124 4.464 4.340 0.000 0.000 0.205 146 R C 0.569 176.690 176.300 -0.297 0.000 0.904 146 R CA 0.061 55.969 56.100 -0.321 0.000 1.052 146 R CB 0.308 30.457 30.300 -0.252 0.000 1.014 146 R HN 0.020 nan 8.270 nan 0.000 0.503 147 S N 1.400 116.871 115.700 -0.382 0.000 2.549 147 S HA 0.069 4.539 4.470 0.000 0.000 0.279 147 S C 1.026 175.549 174.600 -0.130 0.000 1.321 147 S CA -0.189 57.807 58.200 -0.340 0.000 1.054 147 S CB 0.668 63.604 63.200 -0.440 0.000 0.899 147 S HN 0.006 nan 8.310 nan 0.000 0.497 148 K N 3.663 124.004 120.400 -0.098 0.000 2.404 148 K HA 0.253 4.573 4.320 0.000 0.000 0.194 148 K C 0.202 176.783 176.600 -0.031 0.000 1.023 148 K CA 0.166 56.427 56.287 -0.044 0.000 1.094 148 K CB -0.104 32.370 32.500 -0.044 0.000 0.841 148 K HN 0.618 nan 8.250 nan 0.000 0.523 149 I N 1.398 121.947 120.570 -0.035 0.000 2.496 149 I HA -0.022 4.149 4.170 0.000 0.000 0.285 149 I C 1.626 177.681 176.117 -0.104 0.000 1.080 149 I CA -0.312 60.933 61.300 -0.092 0.000 1.404 149 I CB 1.398 39.314 38.000 -0.141 0.000 1.403 149 I HN 0.009 nan 8.210 nan 0.000 0.539 150 A N 6.329 129.082 122.820 -0.112 0.000 1.892 150 A HA -0.137 4.183 4.320 0.000 0.000 0.218 150 A C 2.150 179.708 177.584 -0.044 0.000 1.188 150 A CA 1.783 53.787 52.037 -0.054 0.000 0.631 150 A CB -0.626 18.343 19.000 -0.052 0.000 0.822 150 A HN 0.631 nan 8.150 nan 0.000 0.447 151 V N -0.951 118.855 119.914 -0.179 0.000 2.295 151 V HA -0.229 3.891 4.120 0.000 0.000 0.246 151 V C 2.356 178.532 176.094 0.138 0.000 1.049 151 V CA 2.071 64.303 62.300 -0.112 0.000 1.024 151 V CB -1.022 30.632 31.823 -0.281 0.000 0.648 151 V HN 0.553 nan 8.190 nan 0.000 0.447 152 F N 0.656 120.732 119.950 0.210 0.000 2.206 152 F HA -0.059 4.468 4.527 0.000 0.000 0.298 152 F C 2.229 178.269 175.800 0.399 0.000 1.090 152 F CA 1.196 59.415 58.000 0.364 0.000 1.323 152 F CB -1.127 37.949 39.000 0.127 0.000 1.028 152 F HN 0.274 nan 8.300 nan 0.000 0.492 153 D N 0.355 120.988 120.400 0.387 0.000 2.117 153 D HA -0.189 4.451 4.640 0.000 0.000 0.197 153 D C 2.244 178.769 176.300 0.375 0.000 0.987 153 D CA 1.311 55.524 54.000 0.354 0.000 0.829 153 D CB -0.085 40.837 40.800 0.203 0.000 0.961 153 D HN 0.155 nan 8.370 nan 0.000 0.460 154 K N -0.508 120.061 120.400 0.282 0.000 2.057 154 K HA -0.158 4.162 4.320 0.000 0.000 0.207 154 K C 2.183 178.977 176.600 0.325 0.000 1.049 154 K CA 1.187 57.619 56.287 0.242 0.000 0.931 154 K CB -0.097 32.500 32.500 0.162 0.000 0.714 154 K HN 0.207 nan 8.250 nan 0.000 0.440 155 M N -0.284 119.569 119.600 0.423 0.000 2.108 155 M HA -0.216 4.264 4.480 0.000 0.000 0.261 155 M C 2.092 178.688 176.300 0.493 0.000 1.066 155 M CA 1.715 57.324 55.300 0.515 0.000 1.107 155 M CB -0.493 32.404 32.600 0.495 0.000 1.356 155 M HN 0.434 nan 8.290 nan 0.000 0.406 156 W N 1.664 123.166 121.300 0.338 0.000 2.355 156 W HA -0.227 4.433 4.660 0.000 0.000 0.309 156 W C 2.289 178.921 176.519 0.189 0.000 1.206 156 W CA 2.122 59.631 57.345 0.274 0.000 1.284 156 W CB -0.466 29.188 29.460 0.323 0.000 1.145 156 W HN 0.387 nan 8.180 nan 0.000 0.502 157 T N -1.601 112.992 114.554 0.065 0.000 2.788 157 T HA -0.349 4.001 4.350 0.000 0.000 0.268 157 T C 1.673 176.289 174.700 -0.140 0.000 1.044 157 T CA 1.623 63.653 62.100 -0.117 0.000 1.139 157 T CB -1.373 67.531 68.868 0.060 0.000 0.867 157 T HN 0.388 nan 8.240 nan 0.000 0.454 158 Y N 1.788 122.019 120.300 -0.115 0.000 2.114 158 Y HA 0.033 4.583 4.550 0.000 0.000 0.284 158 Y C 2.469 178.195 175.900 -0.290 0.000 1.143 158 Y CA 1.273 59.271 58.100 -0.171 0.000 1.135 158 Y CB -0.469 37.908 38.460 -0.138 0.000 0.980 158 Y HN 0.115 nan 8.280 nan 0.000 0.499 159 M N 0.839 120.054 119.600 -0.642 0.000 2.067 159 M HA -0.213 4.267 4.480 0.000 0.000 0.260 159 M C 2.369 178.274 176.300 -0.658 0.000 1.069 159 M CA 2.331 57.127 55.300 -0.840 0.000 1.117 159 M CB -0.439 31.916 32.600 -0.409 0.000 1.334 159 M HN 0.355 nan 8.290 nan 0.000 0.407 160 R N 0.079 120.162 120.500 -0.695 0.000 2.249 160 R HA -0.087 4.253 4.340 0.000 0.000 0.230 160 R C 1.346 177.455 176.300 -0.318 0.000 1.121 160 R CA 1.751 57.503 56.100 -0.580 0.000 0.997 160 R CB -0.640 29.002 30.300 -1.096 0.000 0.867 160 R HN 0.429 nan 8.270 nan 0.000 0.465 161 S N -0.987 114.489 115.700 -0.373 0.000 2.701 161 S HA 0.444 4.914 4.470 0.000 0.000 0.242 161 S C 0.512 174.947 174.600 -0.274 0.000 1.025 161 S CA -0.339 57.709 58.200 -0.253 0.000 1.016 161 S CB 0.777 63.858 63.200 -0.197 0.000 0.977 161 S HN 0.423 nan 8.310 nan 0.000 0.546 162 A N 1.782 124.337 122.820 -0.441 0.000 2.445 162 A HA 0.584 4.904 4.320 0.000 0.000 0.242 162 A C 0.175 177.626 177.584 -0.222 0.000 1.075 162 A CA 0.103 51.884 52.037 -0.426 0.000 0.777 162 A CB 0.243 18.796 19.000 -0.744 0.000 1.013 162 A HN 0.377 nan 8.150 nan 0.000 0.493 163 E N 1.883 122.000 120.200 -0.138 0.000 2.260 163 E HA 0.426 4.776 4.350 0.000 0.000 0.266 163 E C -2.299 174.268 176.600 -0.054 0.000 0.887 163 E CA -1.210 55.142 56.400 -0.081 0.000 0.777 163 E CB 1.420 31.084 29.700 -0.060 0.000 1.205 163 E HN 0.727 nan 8.360 nan 0.000 0.414 164 P HA 0.134 nan 4.420 nan 0.000 0.274 164 P C 0.062 177.321 177.300 -0.068 0.000 1.256 164 P CA -0.495 62.576 63.100 -0.048 0.000 0.795 164 P CB 0.580 32.257 31.700 -0.040 0.000 1.038 165 S N -0.437 115.239 115.700 -0.041 0.000 2.563 165 S HA 0.013 4.483 4.470 0.000 0.000 0.294 165 S C 1.156 175.711 174.600 -0.076 0.000 1.279 165 S CA -0.241 57.947 58.200 -0.020 0.000 1.069 165 S CB -0.253 62.996 63.200 0.082 0.000 0.828 165 S HN 0.340 nan 8.310 nan 0.000 0.497 166 V N 3.624 123.405 119.914 -0.220 0.000 3.649 166 V HA 0.408 4.528 4.120 0.000 0.000 0.275 166 V C 0.230 176.219 176.094 -0.175 0.000 1.281 166 V CA -0.126 62.062 62.300 -0.185 0.000 1.143 166 V CB -1.203 30.443 31.823 -0.296 0.000 0.892 166 V HN 0.622 nan 8.190 nan 0.000 0.441 167 F N 1.586 121.594 119.950 0.097 0.000 2.371 167 F HA 0.682 5.209 4.527 0.000 0.000 0.329 167 F C 0.326 176.187 175.800 0.103 0.000 1.107 167 F CA -0.639 57.449 58.000 0.146 0.000 1.137 167 F CB 1.543 40.615 39.000 0.121 0.000 1.214 167 F HN 0.032 nan 8.300 nan 0.000 0.536 168 V N 0.297 120.413 119.914 0.336 0.000 2.914 168 V HA 0.612 4.732 4.120 0.000 0.000 0.314 168 V C 0.590 176.793 176.094 0.182 0.000 1.084 168 V CA -1.055 61.346 62.300 0.168 0.000 0.963 168 V CB 2.079 33.925 31.823 0.039 0.000 1.025 168 V HN 0.699 nan 8.190 nan 0.000 0.432 169 R N 1.218 121.785 120.500 0.111 0.000 2.119 169 R HA 0.149 4.489 4.340 0.000 0.000 0.222 169 R C 0.978 177.350 176.300 0.121 0.000 1.088 169 R CA 1.464 57.627 56.100 0.105 0.000 0.984 169 R CB -0.306 30.031 30.300 0.062 0.000 0.884 169 R HN 1.065 nan 8.270 nan 0.000 0.447 170 T N -5.065 109.554 114.554 0.108 0.000 2.883 170 T HA 0.258 4.608 4.350 0.000 0.000 0.296 170 T C 0.924 175.710 174.700 0.143 0.000 1.117 170 T CA -0.603 61.572 62.100 0.126 0.000 1.006 170 T CB 1.897 70.810 68.868 0.074 0.000 1.191 170 T HN -0.103 nan 8.240 nan 0.000 0.508 171 T N 1.330 116.010 114.554 0.210 0.000 2.720 171 T HA -0.072 4.279 4.350 0.000 0.000 0.268 171 T C 2.371 177.137 174.700 0.109 0.000 1.037 171 T CA 1.792 64.046 62.100 0.257 0.000 1.144 171 T CB -0.829 68.219 68.868 0.300 0.000 0.864 171 T HN 0.859 nan 8.240 nan 0.000 0.444 172 A N 1.438 124.308 122.820 0.083 0.000 1.908 172 A HA -0.174 4.147 4.320 0.000 0.000 0.218 172 A C 2.208 179.778 177.584 -0.023 0.000 1.181 172 A CA 1.861 53.923 52.037 0.042 0.000 0.627 172 A CB -0.638 18.387 19.000 0.042 0.000 0.818 172 A HN 0.560 nan 8.150 nan 0.000 0.445 173 E N -0.887 119.287 120.200 -0.044 0.000 2.110 173 E HA -0.121 4.229 4.350 0.000 0.000 0.193 173 E C 2.123 178.595 176.600 -0.213 0.000 0.988 173 E CA 0.827 57.169 56.400 -0.097 0.000 0.804 173 E CB -0.343 29.317 29.700 -0.066 0.000 0.745 173 E HN 0.623 nan 8.360 nan 0.000 0.458 174 G N 0.412 108.988 108.800 -0.374 0.000 2.421 174 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 174 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 174 G C 1.691 176.337 174.900 -0.423 0.000 1.171 174 G CA 0.841 45.437 45.100 -0.841 0.000 0.775 174 G HN 0.142 nan 8.290 nan 0.000 0.543 175 V N 1.717 121.514 119.914 -0.194 0.000 2.255 175 V HA -0.171 3.949 4.120 0.000 0.000 0.247 175 V C 3.373 179.461 176.094 -0.010 0.000 1.051 175 V CA 2.166 64.465 62.300 -0.002 0.000 1.018 175 V CB -1.038 30.820 31.823 0.058 0.000 0.641 175 V HN 0.480 nan 8.190 nan 0.000 0.445 176 A N -0.134 122.660 122.820 -0.043 0.000 1.908 176 A HA -0.308 4.012 4.320 0.000 0.000 0.218 176 A C 2.389 179.934 177.584 -0.065 0.000 1.181 176 A CA 2.364 54.376 52.037 -0.042 0.000 0.627 176 A CB -0.617 18.354 19.000 -0.049 0.000 0.818 176 A HN 0.516 nan 8.150 nan 0.000 0.445 177 R N -0.583 119.836 120.500 -0.135 0.000 2.081 177 R HA -0.085 4.255 4.340 0.000 0.000 0.235 177 R C 1.950 178.229 176.300 -0.036 0.000 1.131 177 R CA 1.690 57.660 56.100 -0.217 0.000 0.960 177 R CB -0.429 29.540 30.300 -0.552 0.000 0.856 177 R HN 0.294 nan 8.270 nan 0.000 0.436 178 V N 1.005 120.999 119.914 0.132 0.000 2.287 178 V HA -0.255 3.865 4.120 0.000 0.000 0.248 178 V C 2.394 178.561 176.094 0.121 0.000 1.053 178 V CA 2.064 64.507 62.300 0.239 0.000 1.027 178 V CB -0.500 31.464 31.823 0.235 0.000 0.646 178 V HN 0.386 nan 8.190 nan 0.000 0.447 179 R N -0.087 120.454 120.500 0.069 0.000 2.092 179 R HA -0.076 4.264 4.340 0.000 0.000 0.231 179 R C 2.149 178.468 176.300 0.032 0.000 1.119 179 R CA 1.093 57.221 56.100 0.046 0.000 0.970 179 R CB -0.179 30.139 30.300 0.031 0.000 0.864 179 R HN 0.478 nan 8.270 nan 0.000 0.440 180 K N -0.384 120.025 120.400 0.015 0.000 2.393 180 K HA 0.130 4.450 4.320 0.000 0.000 0.193 180 K C 1.013 177.619 176.600 0.010 0.000 1.026 180 K CA 0.253 56.541 56.287 0.002 0.000 1.064 180 K CB 0.700 33.188 32.500 -0.021 0.000 0.833 180 K HN -0.056 nan 8.250 nan 0.000 0.521 181 S N 0.909 116.629 115.700 0.033 0.000 2.577 181 S HA 0.094 4.564 4.470 0.000 0.000 0.219 181 S C -0.128 174.508 174.600 0.061 0.000 0.962 181 S CA -0.062 58.168 58.200 0.050 0.000 0.921 181 S CB 0.044 63.303 63.200 0.098 0.000 0.789 181 S HN 0.237 nan 8.310 nan 0.000 0.497 182 K N 0.245 120.675 120.400 0.050 0.000 3.088 182 K HA -0.224 4.096 4.320 0.000 0.000 0.273 182 K C 0.828 177.458 176.600 0.051 0.000 1.111 182 K CA 0.326 56.639 56.287 0.043 0.000 0.803 182 K CB -2.131 30.389 32.500 0.032 0.000 1.226 182 K HN 0.584 nan 8.250 nan 0.000 0.485 183 G N -0.184 108.657 108.800 0.068 0.000 2.175 183 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 183 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 183 G C 0.543 175.492 174.900 0.081 0.000 0.982 183 G CA 0.399 45.539 45.100 0.068 0.000 0.641 183 G HN 0.166 nan 8.290 nan 0.000 0.527 184 K N -0.557 119.903 120.400 0.100 0.000 2.417 184 K HA 0.308 4.628 4.320 0.000 0.000 0.196 184 K C -0.171 176.545 176.600 0.193 0.000 1.023 184 K CA -0.119 56.235 56.287 0.112 0.000 1.122 184 K CB 0.192 32.745 32.500 0.089 0.000 0.850 184 K HN 0.581 nan 8.250 nan 0.000 0.521 185 Y N 0.022 120.357 120.300 0.059 0.000 2.421 185 Y HA 0.483 5.033 4.550 0.000 0.000 0.339 185 Y C -1.430 174.538 175.900 0.114 0.000 0.996 185 Y CA -1.246 56.904 58.100 0.084 0.000 1.046 185 Y CB 1.612 40.106 38.460 0.055 0.000 1.226 185 Y HN -0.029 nan 8.280 nan 0.000 0.445 186 A N 4.935 127.523 122.820 -0.387 0.000 2.350 186 A HA 0.626 4.946 4.320 0.000 0.000 0.324 186 A C -2.410 174.939 177.584 -0.392 0.000 1.118 186 A CA -0.561 51.339 52.037 -0.229 0.000 0.783 186 A CB 0.824 19.758 19.000 -0.111 0.000 1.236 186 A HN 0.680 nan 8.150 nan 0.000 0.457 187 Y N 2.076 122.257 120.300 -0.197 0.000 2.335 187 Y HA 0.607 5.157 4.550 0.000 0.000 0.338 187 Y C -0.997 174.905 175.900 0.004 0.000 0.977 187 Y CA -1.322 56.746 58.100 -0.054 0.000 1.114 187 Y CB 1.279 39.843 38.460 0.174 0.000 1.182 187 Y HN 0.552 nan 8.280 nan 0.000 0.463 188 L N 8.275 129.316 121.223 -0.304 0.000 2.257 188 L HA 0.574 4.914 4.340 0.000 0.000 0.290 188 L C -0.591 175.950 176.870 -0.548 0.000 1.044 188 L CA -0.395 54.270 54.840 -0.292 0.000 0.810 188 L CB 0.543 42.552 42.059 -0.083 0.000 1.193 188 L HN 0.691 nan 8.230 nan 0.000 0.425 189 L N 0.003 120.986 121.223 -0.400 0.000 2.720 189 L HA 0.600 4.940 4.340 0.000 0.000 0.261 189 L C -1.013 175.771 176.870 -0.143 0.000 1.046 189 L CA -1.079 53.564 54.840 -0.328 0.000 0.886 189 L CB 1.925 43.732 42.059 -0.420 0.000 1.493 189 L HN 0.343 nan 8.230 nan 0.000 0.407 190 E N 0.683 120.840 120.200 -0.072 0.000 2.373 190 E HA 0.100 4.450 4.350 0.000 0.000 0.267 190 E C 0.856 177.470 176.600 0.022 0.000 1.032 190 E CA 0.433 56.805 56.400 -0.047 0.000 0.889 190 E CB 1.397 31.093 29.700 -0.007 0.000 0.984 190 E HN 0.752 nan 8.360 nan 0.000 0.425 191 S N 1.718 117.405 115.700 -0.021 0.000 2.400 191 S HA -0.251 4.219 4.470 0.000 0.000 0.232 191 S C 1.904 176.582 174.600 0.130 0.000 1.025 191 S CA 1.826 60.040 58.200 0.023 0.000 0.993 191 S CB -0.767 62.411 63.200 -0.038 0.000 0.808 191 S HN 0.707 nan 8.310 nan 0.000 0.478 192 T N 0.760 115.411 114.554 0.162 0.000 2.652 192 T HA -0.079 4.271 4.350 0.000 0.000 0.267 192 T C 1.764 176.803 174.700 0.566 0.000 1.039 192 T CA 1.611 63.926 62.100 0.357 0.000 1.153 192 T CB -0.631 68.501 68.868 0.441 0.000 0.863 192 T HN 0.281 nan 8.240 nan 0.000 0.428 193 M N 2.018 121.884 119.600 0.444 0.000 2.117 193 M HA 0.020 4.500 4.480 0.000 0.000 0.262 193 M C 2.333 178.843 176.300 0.349 0.000 1.065 193 M CA 1.185 56.724 55.300 0.399 0.000 1.114 193 M CB -1.033 31.765 32.600 0.329 0.000 1.361 193 M HN 0.213 nan 8.290 nan 0.000 0.408 194 N N 0.477 119.336 118.700 0.266 0.000 2.043 194 N HA -0.188 4.552 4.740 0.000 0.000 0.193 194 N C 1.559 177.208 175.510 0.230 0.000 1.037 194 N CA 1.803 54.979 53.050 0.210 0.000 0.851 194 N CB -0.145 38.423 38.487 0.136 0.000 1.027 194 N HN 0.473 nan 8.380 nan 0.000 0.422 195 E N -1.197 119.177 120.200 0.290 0.000 2.118 195 E HA -0.223 4.127 4.350 0.000 0.000 0.195 195 E C 1.757 178.585 176.600 0.379 0.000 0.992 195 E CA 1.029 57.638 56.400 0.349 0.000 0.804 195 E CB -0.272 29.674 29.700 0.410 0.000 0.741 195 E HN 0.471 nan 8.360 nan 0.000 0.458 196 Y N 1.417 121.872 120.300 0.259 0.000 2.114 196 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 196 Y C 1.979 177.853 175.900 -0.043 0.000 1.143 196 Y CA 1.391 59.419 58.100 -0.119 0.000 1.135 196 Y CB -0.119 38.072 38.460 -0.449 0.000 0.980 196 Y HN -0.028 nan 8.280 nan 0.000 0.499 197 I N 0.791 121.337 120.570 -0.040 0.000 2.361 197 I HA -0.262 3.908 4.170 0.000 0.000 0.251 197 I C 2.351 178.416 176.117 -0.086 0.000 1.133 197 I CA 1.653 62.887 61.300 -0.110 0.000 1.413 197 I CB -1.369 36.681 38.000 0.083 0.000 1.073 197 I HN 0.431 nan 8.210 nan 0.000 0.424 198 E N 0.611 120.816 120.200 0.007 0.000 2.265 198 E HA -0.213 4.138 4.350 0.000 0.000 0.196 198 E C 1.433 178.035 176.600 0.003 0.000 0.996 198 E CA 0.822 57.244 56.400 0.037 0.000 0.832 198 E CB 0.254 30.015 29.700 0.102 0.000 0.756 198 E HN 0.430 nan 8.360 nan 0.000 0.491 199 Q N 0.269 120.030 119.800 -0.065 0.000 2.246 199 Q HA 0.102 4.443 4.340 0.000 0.000 0.202 199 Q C -0.299 175.605 176.000 -0.161 0.000 0.883 199 Q CA 0.228 55.991 55.803 -0.067 0.000 0.952 199 Q CB 0.671 29.389 28.738 -0.034 0.000 1.078 199 Q HN 0.049 nan 8.270 nan 0.000 0.493 200 R N 0.649 121.029 120.500 -0.201 0.000 2.670 200 R HA 0.415 4.755 4.340 0.000 0.000 0.289 200 R C 0.008 176.254 176.300 -0.089 0.000 0.965 200 R CA -0.678 55.306 56.100 -0.194 0.000 0.899 200 R CB 1.388 31.502 30.300 -0.310 0.000 1.173 200 R HN -0.053 nan 8.270 nan 0.000 0.456 201 K N 2.251 122.617 120.400 -0.058 0.000 2.414 201 K HA 0.068 4.388 4.320 0.000 0.000 0.272 201 K C -1.568 175.020 176.600 -0.020 0.000 0.993 201 K CA -0.957 55.314 56.287 -0.026 0.000 0.964 201 K CB 0.347 32.839 32.500 -0.014 0.000 0.925 201 K HN 0.249 nan 8.250 nan 0.000 0.487 202 P HA 0.182 nan 4.420 nan 0.000 0.249 202 P C -0.854 176.447 177.300 0.002 0.000 1.544 202 P CA -0.227 62.873 63.100 -0.000 0.000 0.932 202 P CB -0.209 31.494 31.700 0.006 0.000 1.524 203 c N 0.503 119.100 118.600 -0.004 0.000 4.365 203 c HA -0.117 4.453 4.570 0.000 0.000 0.299 203 c C 1.186 175.285 174.090 0.015 0.000 1.409 203 c CA 1.033 57.365 56.329 0.004 0.000 2.007 203 c CB -2.863 39.650 42.510 0.006 0.000 1.264 203 c HN 0.528 nan 8.230 nan 0.000 0.777 204 D N -0.337 120.074 120.400 0.019 0.000 2.395 204 D HA 0.146 4.786 4.640 0.000 0.000 0.213 204 D C 0.555 176.878 176.300 0.038 0.000 1.110 204 D CA 0.812 54.828 54.000 0.027 0.000 0.835 204 D CB 0.054 40.869 40.800 0.026 0.000 0.965 204 D HN 0.694 nan 8.370 nan 0.000 0.505 205 T N -1.600 112.979 114.554 0.042 0.000 2.942 205 T HA 0.739 5.089 4.350 0.000 0.000 0.289 205 T C 0.114 174.848 174.700 0.057 0.000 1.044 205 T CA -0.955 61.179 62.100 0.058 0.000 1.023 205 T CB 2.245 71.159 68.868 0.076 0.000 1.123 205 T HN 0.240 nan 8.240 nan 0.000 0.512 206 M N -0.419 119.218 119.600 0.063 0.000 2.603 206 M HA 0.585 5.065 4.480 0.000 0.000 0.275 206 M C -1.303 175.035 176.300 0.063 0.000 1.226 206 M CA -1.143 54.194 55.300 0.061 0.000 0.870 206 M CB 2.315 34.943 32.600 0.047 0.000 1.716 206 M HN 0.681 nan 8.290 nan 0.000 0.482 207 K N 2.269 122.707 120.400 0.064 0.000 2.297 207 K HA 0.593 4.913 4.320 0.000 0.000 0.286 207 K C -1.080 175.540 176.600 0.033 0.000 1.053 207 K CA -0.612 55.706 56.287 0.052 0.000 0.940 207 K CB 0.990 33.527 32.500 0.062 0.000 1.019 207 K HN 0.684 nan 8.250 nan 0.000 0.475 208 V N 1.043 120.968 119.914 0.019 0.000 2.628 208 V HA 0.874 4.994 4.120 0.000 0.000 0.306 208 V C 0.248 176.343 176.094 0.002 0.000 1.045 208 V CA 0.063 62.368 62.300 0.010 0.000 0.905 208 V CB 0.621 32.447 31.823 0.005 0.000 0.997 208 V HN 1.106 nan 8.190 nan 0.000 0.436 209 G N 2.447 111.248 108.800 0.002 0.000 2.828 209 G HA2 0.308 4.268 3.960 0.000 0.000 0.463 209 G HA3 0.308 4.268 3.960 0.000 0.000 0.463 209 G C 0.237 175.135 174.900 -0.002 0.000 1.394 209 G CA -0.077 45.024 45.100 0.001 0.000 0.862 209 G HN 2.000 nan 8.290 nan 0.000 0.540 210 G N -0.453 108.346 108.800 -0.002 0.000 2.588 210 G HA2 0.492 4.452 3.960 0.000 0.000 0.278 210 G HA3 0.492 4.452 3.960 0.000 0.000 0.278 210 G C 0.176 175.061 174.900 -0.025 0.000 1.307 210 G CA -0.012 45.081 45.100 -0.012 0.000 1.016 210 G HN 0.852 nan 8.290 nan 0.000 0.503 211 N N -1.026 117.644 118.700 -0.049 0.000 2.513 211 N HA 0.209 4.950 4.740 0.000 0.000 0.274 211 N C 1.043 176.493 175.510 -0.100 0.000 1.189 211 N CA -0.702 52.292 53.050 -0.094 0.000 0.975 211 N CB 1.650 40.064 38.487 -0.121 0.000 1.157 211 N HN 0.121 nan 8.380 nan 0.000 0.465 212 L N 0.394 121.500 121.223 -0.194 0.000 2.313 212 L HA 0.046 4.386 4.340 0.000 0.000 0.214 212 L C 0.485 177.207 176.870 -0.247 0.000 1.119 212 L CA 1.221 55.923 54.840 -0.230 0.000 0.809 212 L CB -0.600 41.118 42.059 -0.569 0.000 0.933 212 L HN 0.686 nan 8.230 nan 0.000 0.449 213 D N -4.134 116.081 120.400 -0.308 0.000 2.759 213 D HA 0.374 5.014 4.640 0.000 0.000 0.321 213 D C -0.877 175.304 176.300 -0.198 0.000 1.267 213 D CA -0.694 53.171 54.000 -0.225 0.000 0.933 213 D CB 0.987 41.604 40.800 -0.305 0.000 1.431 213 D HN -0.274 nan 8.370 nan 0.000 0.504 214 S N -0.938 114.664 115.700 -0.164 0.000 2.672 214 S HA 0.667 5.137 4.470 0.000 0.000 0.291 214 S C -0.650 173.842 174.600 -0.181 0.000 1.145 214 S CA -0.931 57.170 58.200 -0.165 0.000 1.013 214 S CB 1.180 64.308 63.200 -0.120 0.000 1.017 214 S HN 0.632 nan 8.310 nan 0.000 0.487 215 K N 1.023 121.283 120.400 -0.233 0.000 2.308 215 K HA 0.871 5.191 4.320 0.000 0.000 0.268 215 K C -0.509 175.892 176.600 -0.332 0.000 0.992 215 K CA -1.290 54.845 56.287 -0.253 0.000 0.836 215 K CB 0.912 33.264 32.500 -0.248 0.000 1.507 215 K HN 0.604 nan 8.250 nan 0.000 0.394 216 G N -0.204 108.377 108.800 -0.365 0.000 2.690 216 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 216 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 216 G C -1.961 172.676 174.900 -0.437 0.000 1.403 216 G CA -0.602 44.226 45.100 -0.453 0.000 0.864 216 G HN 0.283 nan 8.290 nan 0.000 0.480 217 Y N -0.074 119.918 120.300 -0.515 0.000 2.308 217 Y HA 0.648 5.198 4.550 0.000 0.000 0.329 217 Y C 0.933 176.491 175.900 -0.570 0.000 1.111 217 Y CA -0.957 56.785 58.100 -0.596 0.000 1.179 217 Y CB 1.895 39.816 38.460 -0.900 0.000 1.201 217 Y HN 0.670 nan 8.280 nan 0.000 0.483 218 G N 2.942 111.817 108.800 0.126 0.000 2.524 218 G HA2 0.564 4.524 3.960 0.000 0.000 0.310 218 G HA3 0.564 4.524 3.960 0.000 0.000 0.310 218 G C -1.100 174.201 174.900 0.667 0.000 1.279 218 G CA -0.882 44.473 45.100 0.424 0.000 0.974 218 G HN 0.449 nan 8.290 nan 0.000 0.484 219 I N 1.502 122.395 120.570 0.539 0.000 2.533 219 I HA 0.320 4.490 4.170 0.000 0.000 0.284 219 I C 0.818 177.012 176.117 0.128 0.000 1.109 219 I CA -0.159 61.309 61.300 0.279 0.000 1.412 219 I CB 0.786 38.874 38.000 0.146 0.000 1.396 219 I HN 0.486 nan 8.210 nan 0.000 0.543 220 A N 5.943 128.739 122.820 -0.040 0.000 2.325 220 A HA 0.833 5.153 4.320 0.000 0.000 0.333 220 A C 0.106 177.541 177.584 -0.247 0.000 1.155 220 A CA -0.381 51.454 52.037 -0.337 0.000 0.814 220 A CB 1.190 19.808 19.000 -0.636 0.000 1.206 220 A HN 0.783 nan 8.150 nan 0.000 0.482 221 T N -0.385 114.003 114.554 -0.278 0.000 2.896 221 T HA 0.733 5.084 4.350 0.000 0.000 0.297 221 T C -3.183 171.377 174.700 -0.233 0.000 1.108 221 T CA -2.114 59.861 62.100 -0.207 0.000 1.004 221 T CB 1.430 70.213 68.868 -0.142 0.000 1.159 221 T HN 0.311 nan 8.240 nan 0.000 0.499 222 P HA 0.145 nan 4.420 nan 0.000 0.267 222 P C -0.263 176.936 177.300 -0.168 0.000 1.200 222 P CA -0.353 62.631 63.100 -0.193 0.000 0.772 222 P CB 0.355 31.965 31.700 -0.151 0.000 0.855 223 K N 2.043 122.339 120.400 -0.173 0.000 2.472 223 K HA 0.154 4.474 4.320 0.000 0.000 0.280 223 K C 1.248 177.790 176.600 -0.096 0.000 1.028 223 K CA 1.229 57.436 56.287 -0.133 0.000 1.045 223 K CB -0.628 31.795 32.500 -0.128 0.000 0.902 223 K HN 0.821 nan 8.250 nan 0.000 0.478 224 G N 2.155 110.910 108.800 -0.075 0.000 2.148 224 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 224 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 224 G C 0.086 174.953 174.900 -0.055 0.000 0.981 224 G CA 0.556 45.623 45.100 -0.055 0.000 0.670 224 G HN 0.666 nan 8.290 nan 0.000 0.528 225 S N 0.273 115.931 115.700 -0.070 0.000 2.549 225 S HA 0.486 4.956 4.470 0.000 0.000 0.283 225 S C 2.003 176.573 174.600 -0.050 0.000 1.320 225 S CA 0.876 59.036 58.200 -0.068 0.000 1.058 225 S CB 1.002 64.148 63.200 -0.090 0.000 0.882 225 S HN 1.543 nan 8.310 nan 0.000 0.498 226 S N 4.911 120.586 115.700 -0.041 0.000 2.419 226 S HA -0.140 4.330 4.470 0.000 0.000 0.233 226 S C 1.683 176.273 174.600 -0.018 0.000 1.016 226 S CA 0.930 59.115 58.200 -0.024 0.000 0.974 226 S CB -0.591 62.597 63.200 -0.019 0.000 0.786 226 S HN 0.704 nan 8.310 nan 0.000 0.492 227 L N 2.813 124.014 121.223 -0.036 0.000 2.201 227 L HA 0.200 4.540 4.340 0.000 0.000 0.212 227 L C 2.378 179.247 176.870 -0.002 0.000 1.105 227 L CA 1.410 56.234 54.840 -0.025 0.000 0.775 227 L CB -1.531 40.473 42.059 -0.091 0.000 0.913 227 L HN 0.368 nan 8.230 nan 0.000 0.440 228 G N -0.203 108.585 108.800 -0.020 0.000 2.599 228 G HA2 -0.413 3.547 3.960 0.000 0.000 0.219 228 G HA3 -0.413 3.547 3.960 0.000 0.000 0.219 228 G C 1.503 176.413 174.900 0.017 0.000 1.193 228 G CA 1.102 46.197 45.100 -0.008 0.000 0.778 228 G HN 0.467 nan 8.290 nan 0.000 0.589 229 N N 1.248 119.957 118.700 0.016 0.000 2.043 229 N HA -0.109 4.631 4.740 0.000 0.000 0.193 229 N C 2.524 178.055 175.510 0.036 0.000 1.037 229 N CA 1.623 54.688 53.050 0.024 0.000 0.851 229 N CB -0.739 37.759 38.487 0.019 0.000 1.027 229 N HN 0.354 nan 8.380 nan 0.000 0.422 230 A N 0.728 123.575 122.820 0.046 0.000 1.898 230 A HA -0.052 4.269 4.320 0.000 0.000 0.216 230 A C 2.564 180.188 177.584 0.067 0.000 1.181 230 A CA 1.203 53.276 52.037 0.061 0.000 0.620 230 A CB -0.760 18.290 19.000 0.084 0.000 0.819 230 A HN 0.114 nan 8.150 nan 0.000 0.442 231 V N 0.876 120.836 119.914 0.077 0.000 2.343 231 V HA -0.263 3.858 4.120 0.000 0.000 0.247 231 V C 2.460 178.588 176.094 0.057 0.000 1.051 231 V CA 2.344 64.690 62.300 0.076 0.000 1.036 231 V CB -1.053 30.817 31.823 0.078 0.000 0.654 231 V HN 0.756 nan 8.190 nan 0.000 0.451 232 N N 0.326 119.059 118.700 0.055 0.000 2.084 232 N HA -0.141 4.599 4.740 0.000 0.000 0.190 232 N C 1.679 177.213 175.510 0.040 0.000 1.030 232 N CA 1.669 54.753 53.050 0.057 0.000 0.849 232 N CB -0.308 38.211 38.487 0.053 0.000 1.012 232 N HN 0.437 nan 8.380 nan 0.000 0.423 233 L N -0.285 120.956 121.223 0.031 0.000 2.083 233 L HA -0.099 4.241 4.340 0.000 0.000 0.209 233 L C 2.435 179.302 176.870 -0.004 0.000 1.083 233 L CA 1.197 56.048 54.840 0.018 0.000 0.752 233 L CB -0.695 41.377 42.059 0.023 0.000 0.899 233 L HN 0.239 nan 8.230 nan 0.000 0.433 234 A N -0.177 122.639 122.820 -0.007 0.000 1.902 234 A HA -0.144 4.176 4.320 0.000 0.000 0.217 234 A C 2.347 179.880 177.584 -0.085 0.000 1.181 234 A CA 1.731 53.728 52.037 -0.067 0.000 0.623 234 A CB -0.799 18.181 19.000 -0.033 0.000 0.818 234 A HN 0.188 nan 8.150 nan 0.000 0.443 235 V N 0.138 120.044 119.914 -0.013 0.000 2.343 235 V HA -0.255 3.865 4.120 0.000 0.000 0.247 235 V C 2.562 178.668 176.094 0.021 0.000 1.051 235 V CA 1.926 64.242 62.300 0.026 0.000 1.036 235 V CB -0.724 31.163 31.823 0.108 0.000 0.654 235 V HN 0.562 nan 8.190 nan 0.000 0.451 236 L N -0.225 121.006 121.223 0.014 0.000 2.027 236 L HA -0.200 4.140 4.340 0.000 0.000 0.206 236 L C 2.592 179.451 176.870 -0.019 0.000 1.074 236 L CA 2.001 56.846 54.840 0.008 0.000 0.745 236 L CB -0.632 41.434 42.059 0.011 0.000 0.898 236 L HN 0.323 nan 8.230 nan 0.000 0.433 237 K N 0.791 121.159 120.400 -0.053 0.000 2.032 237 K HA -0.200 4.120 4.320 0.000 0.000 0.209 237 K C 2.160 178.696 176.600 -0.106 0.000 1.048 237 K CA 1.448 57.684 56.287 -0.085 0.000 0.927 237 K CB -0.142 32.276 32.500 -0.137 0.000 0.712 237 K HN 0.202 nan 8.250 nan 0.000 0.441 238 L N 1.143 122.277 121.223 -0.149 0.000 2.083 238 L HA -0.214 4.126 4.340 0.000 0.000 0.209 238 L C 2.468 179.320 176.870 -0.031 0.000 1.083 238 L CA 1.253 56.021 54.840 -0.121 0.000 0.752 238 L CB -0.644 41.340 42.059 -0.126 0.000 0.899 238 L HN 0.380 nan 8.230 nan 0.000 0.433 239 N N 0.523 119.222 118.700 -0.001 0.000 2.084 239 N HA -0.211 4.529 4.740 0.000 0.000 0.190 239 N C 1.712 177.231 175.510 0.015 0.000 1.030 239 N CA 1.595 54.663 53.050 0.029 0.000 0.849 239 N CB 0.030 38.542 38.487 0.042 0.000 1.012 239 N HN 0.324 nan 8.380 nan 0.000 0.423 240 E N -0.380 119.820 120.200 0.001 0.000 2.208 240 E HA -0.106 4.244 4.350 0.000 0.000 0.193 240 E C 1.679 178.281 176.600 0.004 0.000 0.988 240 E CA 0.607 57.009 56.400 0.002 0.000 0.828 240 E CB -0.035 29.664 29.700 -0.001 0.000 0.763 240 E HN 0.580 nan 8.360 nan 0.000 0.478 241 Q N -0.649 119.150 119.800 -0.002 0.000 2.435 241 Q HA 0.029 4.369 4.340 0.000 0.000 0.207 241 Q C 1.160 177.169 176.000 0.015 0.000 0.956 241 Q CA 0.575 56.382 55.803 0.007 0.000 0.917 241 Q CB 0.583 29.324 28.738 0.004 0.000 0.997 241 Q HN 0.397 nan 8.270 nan 0.000 0.497 242 G N 0.831 109.642 108.800 0.018 0.000 2.157 242 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 242 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 242 G C 0.560 175.483 174.900 0.039 0.000 0.979 242 G CA 0.260 45.378 45.100 0.029 0.000 0.650 242 G HN 0.368 nan 8.290 nan 0.000 0.529 243 L N 0.404 121.645 121.223 0.029 0.000 2.083 243 L HA 0.110 4.451 4.340 0.000 0.000 0.209 243 L C 2.706 179.605 176.870 0.048 0.000 1.083 243 L CA 2.437 57.295 54.840 0.029 0.000 0.752 243 L CB -0.696 41.367 42.059 0.006 0.000 0.899 243 L HN 0.490 nan 8.230 nan 0.000 0.433 244 L N -0.394 120.870 121.223 0.068 0.000 2.056 244 L HA -0.218 4.122 4.340 0.000 0.000 0.207 244 L C 2.323 179.301 176.870 0.180 0.000 1.078 244 L CA 1.244 56.168 54.840 0.140 0.000 0.749 244 L CB -0.749 41.421 42.059 0.186 0.000 0.901 244 L HN 0.221 nan 8.230 nan 0.000 0.433 245 D N 0.221 120.695 120.400 0.123 0.000 2.144 245 D HA -0.199 4.441 4.640 0.000 0.000 0.199 245 D C 2.096 178.477 176.300 0.135 0.000 0.984 245 D CA 1.134 55.203 54.000 0.114 0.000 0.834 245 D CB -0.031 40.813 40.800 0.073 0.000 0.955 245 D HN 0.239 nan 8.370 nan 0.000 0.465 246 K N 0.602 121.069 120.400 0.111 0.000 2.026 246 K HA -0.103 4.217 4.320 0.000 0.000 0.208 246 K C 2.267 178.955 176.600 0.148 0.000 1.048 246 K CA 0.765 57.114 56.287 0.103 0.000 0.929 246 K CB -0.162 32.377 32.500 0.065 0.000 0.713 246 K HN 0.095 nan 8.250 nan 0.000 0.439 247 L N 0.822 122.150 121.223 0.174 0.000 2.046 247 L HA -0.201 4.139 4.340 0.000 0.000 0.208 247 L C 2.638 179.850 176.870 0.571 0.000 1.077 247 L CA 1.369 56.374 54.840 0.276 0.000 0.747 247 L CB -0.489 41.573 42.059 0.004 0.000 0.896 247 L HN 0.221 nan 8.230 nan 0.000 0.432 248 K N 0.712 121.425 120.400 0.522 0.000 2.009 248 K HA -0.192 4.128 4.320 0.000 0.000 0.210 248 K C 1.860 178.709 176.600 0.415 0.000 1.049 248 K CA 1.668 58.182 56.287 0.378 0.000 0.929 248 K CB -0.198 32.333 32.500 0.052 0.000 0.714 248 K HN 0.165 nan 8.250 nan 0.000 0.440 249 N N 0.778 119.677 118.700 0.331 0.000 2.120 249 N HA -0.174 4.566 4.740 0.000 0.000 0.188 249 N C 1.540 177.201 175.510 0.251 0.000 1.024 249 N CA 1.278 54.536 53.050 0.346 0.000 0.852 249 N CB -0.231 38.399 38.487 0.238 0.000 1.003 249 N HN 0.350 nan 8.380 nan 0.000 0.424 250 K N -0.269 120.216 120.400 0.142 0.000 2.032 250 K HA -0.147 4.174 4.320 0.000 0.000 0.209 250 K C 1.465 177.940 176.600 -0.209 0.000 1.048 250 K CA 1.389 57.602 56.287 -0.123 0.000 0.927 250 K CB -0.152 32.159 32.500 -0.316 0.000 0.712 250 K HN 0.214 nan 8.250 nan 0.000 0.441 251 W N -1.192 120.271 121.300 0.272 0.000 2.942 251 W HA 0.099 4.759 4.660 0.000 0.000 0.263 251 W C 1.854 178.389 176.519 0.027 0.000 1.296 251 W CA -0.716 56.712 57.345 0.139 0.000 1.504 251 W CB 0.131 29.651 29.460 0.101 0.000 1.096 251 W HN 0.181 nan 8.180 nan 0.000 0.639 252 W N -2.039 119.285 121.300 0.039 0.000 2.678 252 W HA 0.031 4.691 4.660 0.000 0.000 0.282 252 W C 1.259 177.563 176.519 -0.358 0.000 1.137 252 W CA 0.986 58.152 57.345 -0.299 0.000 1.515 252 W CB -0.576 28.303 29.460 -0.968 0.000 1.101 252 W HN -0.089 nan 8.180 nan 0.000 0.564 253 Y N -0.626 119.886 120.300 0.354 0.000 2.589 253 Y HA 0.036 4.586 4.550 0.000 0.000 0.271 253 Y C 1.984 177.952 175.900 0.112 0.000 1.107 253 Y CA -0.166 58.056 58.100 0.203 0.000 1.273 253 Y CB -0.497 38.072 38.460 0.181 0.000 1.266 253 Y HN -0.286 nan 8.280 nan 0.000 0.504 254 D N 1.311 121.840 120.400 0.214 0.000 2.116 254 D HA -0.140 4.500 4.640 0.000 0.000 0.193 254 D C 0.733 177.069 176.300 0.059 0.000 0.998 254 D CA 1.617 55.678 54.000 0.102 0.000 0.836 254 D CB -0.125 40.692 40.800 0.028 0.000 0.951 254 D HN 0.277 nan 8.370 nan 0.000 0.449 255 K N 0.534 120.957 120.400 0.038 0.000 2.981 255 K HA 0.320 4.641 4.320 0.000 0.000 0.213 255 K C 0.402 177.025 176.600 0.037 0.000 1.154 255 K CA -0.351 55.951 56.287 0.025 0.000 1.111 255 K CB 1.272 33.768 32.500 -0.007 0.000 0.975 255 K HN -0.040 nan 8.250 nan 0.000 0.462 256 G N 0.986 109.827 108.800 0.067 0.000 2.484 256 G HA2 -0.078 3.882 3.960 0.000 0.000 0.235 256 G HA3 -0.078 3.882 3.960 0.000 0.000 0.235 256 G C 0.164 175.079 174.900 0.025 0.000 1.282 256 G CA -0.224 44.905 45.100 0.048 0.000 0.857 256 G HN 0.381 nan 8.290 nan 0.000 0.571 257 E N 0.221 120.416 120.200 -0.008 0.000 2.476 257 E HA 0.090 4.440 4.350 0.000 0.000 0.196 257 E C 0.372 176.973 176.600 0.002 0.000 1.029 257 E CA -0.141 56.256 56.400 -0.005 0.000 0.896 257 E CB 0.526 30.213 29.700 -0.022 0.000 1.012 257 E HN 0.336 nan 8.360 nan 0.000 0.475 258 c N 1.307 119.916 118.600 0.014 0.000 2.638 258 c HA 0.489 5.060 4.570 0.000 0.000 0.282 258 c C 1.065 175.173 174.090 0.030 0.000 1.473 258 c CA -0.253 56.088 56.329 0.019 0.000 1.781 258 c CB -0.941 41.581 42.510 0.019 0.000 2.780 258 c HN 0.608 nan 8.230 nan 0.000 0.531 259 G N 0.000 108.818 108.800 0.031 0.000 5.446 259 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 259 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 259 G CA 0.000 45.118 45.100 0.030 0.000 0.502 259 G HN 0.000 nan 8.290 nan 0.000 0.925