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 3mh0_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGXXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDAGLAXX XXXXXXXXXX TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.368 176.300 0.113 0.000 0.893 5 R CA 0.000 56.169 56.100 0.115 0.000 0.921 5 R CB 0.000 30.384 30.300 0.140 0.000 0.687 6 P HA 0.112 nan 4.420 nan 0.000 0.271 6 P C -0.630 176.715 177.300 0.075 0.000 1.238 6 P CA -0.131 62.963 63.100 -0.010 0.000 0.794 6 P CB 0.441 32.023 31.700 -0.197 0.000 0.959 7 T N 1.261 115.827 114.554 0.020 0.000 2.794 7 T HA 0.316 4.668 4.350 0.003 0.000 0.296 7 T C 0.071 174.813 174.700 0.070 0.000 0.949 7 T CA 0.142 62.304 62.100 0.104 0.000 1.101 7 T CB -0.194 68.714 68.868 0.066 0.000 0.905 7 T HN 0.122 nan 8.240 nan 0.000 0.516 8 F N 2.649 122.612 119.950 0.022 0.000 2.378 8 F HA 0.571 5.099 4.527 0.003 0.000 0.325 8 F C 0.170 176.041 175.800 0.119 0.000 1.097 8 F CA -0.880 57.123 58.000 0.005 0.000 1.079 8 F CB 0.917 39.896 39.000 -0.036 0.000 1.240 8 F HN 0.587 nan 8.300 nan 0.000 0.519 9 Y N -0.982 119.420 120.300 0.171 0.000 2.553 9 Y HA 0.779 5.331 4.550 0.003 0.000 0.347 9 Y C -1.114 174.888 175.900 0.171 0.000 1.019 9 Y CA -1.692 56.490 58.100 0.137 0.000 1.032 9 Y CB 1.248 39.753 38.460 0.075 0.000 1.284 9 Y HN 0.451 nan 8.280 nan 0.000 0.466 10 R N 2.243 122.879 120.500 0.227 0.000 2.532 10 R HA 0.531 4.872 4.340 0.003 0.000 0.295 10 R C -1.238 175.202 176.300 0.234 0.000 0.968 10 R CA -0.994 55.206 56.100 0.166 0.000 0.916 10 R CB 2.087 32.481 30.300 0.157 0.000 1.124 10 R HN 0.889 nan 8.270 nan 0.000 0.463 11 Q N 1.119 121.048 119.800 0.216 0.000 2.472 11 Q HA 0.160 4.502 4.340 0.003 0.000 0.281 11 Q C -1.772 174.366 176.000 0.230 0.000 0.997 11 Q CA -0.599 55.339 55.803 0.226 0.000 0.828 11 Q CB 2.739 31.625 28.738 0.247 0.000 1.443 11 Q HN 0.645 nan 8.270 nan 0.000 0.390 12 E N 3.562 123.871 120.200 0.182 0.000 2.158 12 E HA 0.403 4.755 4.350 0.003 0.000 0.271 12 E C -1.434 175.256 176.600 0.149 0.000 0.911 12 E CA -0.632 55.883 56.400 0.191 0.000 0.767 12 E CB 0.957 30.741 29.700 0.140 0.000 1.120 12 E HN 0.350 nan 8.360 nan 0.000 0.405 13 L N 4.529 125.865 121.223 0.188 0.000 2.372 13 L HA 0.322 4.663 4.340 0.003 0.000 0.274 13 L C -0.252 176.699 176.870 0.136 0.000 0.988 13 L CA -0.390 54.500 54.840 0.083 0.000 0.833 13 L CB 0.520 42.514 42.059 -0.107 0.000 1.236 13 L HN 0.826 nan 8.230 nan 0.000 0.410 14 N N 3.074 121.827 118.700 0.088 0.000 2.688 14 N HA -0.237 4.505 4.740 0.003 0.000 0.258 14 N C 0.092 175.666 175.510 0.106 0.000 1.016 14 N CA 0.658 53.760 53.050 0.086 0.000 0.747 14 N CB -0.689 37.847 38.487 0.082 0.000 0.895 14 N HN 0.585 nan 8.380 nan 0.000 0.543 15 K N -2.201 118.257 120.400 0.097 0.000 2.905 15 K HA -0.271 4.051 4.320 0.003 0.000 0.256 15 K C -0.097 176.569 176.600 0.110 0.000 1.008 15 K CA 1.649 57.991 56.287 0.091 0.000 0.752 15 K CB -1.322 31.215 32.500 0.062 0.000 1.216 15 K HN 0.685 nan 8.250 nan 0.000 0.479 16 T N -2.051 112.610 114.554 0.178 0.000 2.855 16 T HA 0.626 4.978 4.350 0.003 0.000 0.281 16 T C 0.144 175.014 174.700 0.283 0.000 1.007 16 T CA -1.195 61.019 62.100 0.190 0.000 1.009 16 T CB 1.608 70.595 68.868 0.199 0.000 0.983 16 T HN 0.009 nan 8.240 nan 0.000 0.455 17 I N 2.463 123.125 120.570 0.152 0.000 2.342 17 I HA 0.301 4.473 4.170 0.003 0.000 0.291 17 I C -0.862 175.349 176.117 0.156 0.000 1.010 17 I CA -0.722 60.694 61.300 0.193 0.000 1.308 17 I CB 0.591 38.656 38.000 0.108 0.000 1.400 17 I HN 0.761 nan 8.210 nan 0.000 0.488 18 W N 4.894 126.281 121.300 0.144 0.000 2.475 18 W HA 0.449 5.111 4.660 0.003 0.000 0.317 18 W C 0.285 176.855 176.519 0.085 0.000 1.046 18 W CA -0.546 56.918 57.345 0.198 0.000 1.215 18 W CB 1.113 30.659 29.460 0.143 0.000 1.335 18 W HN 0.429 nan 8.180 nan 0.000 0.471 19 E N 3.253 123.594 120.200 0.236 0.000 2.182 19 E HA 0.506 4.857 4.350 0.003 0.000 0.258 19 E C -1.182 175.449 176.600 0.052 0.000 0.879 19 E CA -0.583 55.889 56.400 0.121 0.000 0.754 19 E CB 1.130 30.923 29.700 0.155 0.000 1.162 19 E HN 0.359 nan 8.360 nan 0.000 0.419 20 V N 1.587 121.420 119.914 -0.134 0.000 3.040 20 V HA 0.747 4.869 4.120 0.003 0.000 0.312 20 V C -2.838 172.789 176.094 -0.779 0.000 1.115 20 V CA -2.813 59.222 62.300 -0.440 0.000 0.998 20 V CB 1.738 33.410 31.823 -0.252 0.000 1.042 20 V HN 0.497 nan 8.190 nan 0.000 0.433 21 P HA 0.229 nan 4.420 nan 0.000 0.269 21 P C 0.459 177.581 177.300 -0.297 0.000 1.215 21 P CA 0.063 62.589 63.100 -0.958 0.000 0.780 21 P CB 0.376 31.482 31.700 -0.991 0.000 0.898 22 E N 3.126 123.251 120.200 -0.126 0.000 2.204 22 E HA -0.245 4.107 4.350 0.003 0.000 0.195 22 E C 1.669 178.242 176.600 -0.044 0.000 0.990 22 E CA 0.632 57.078 56.400 0.077 0.000 0.821 22 E CB -0.586 29.122 29.700 0.013 0.000 0.750 22 E HN 0.444 nan 8.360 nan 0.000 0.477 23 R N 1.211 121.557 120.500 -0.256 0.000 2.170 23 R HA -0.178 4.164 4.340 0.003 0.000 0.242 23 R C 0.066 176.130 176.300 -0.393 0.000 1.145 23 R CA 1.077 56.942 56.100 -0.390 0.000 0.984 23 R CB -0.682 29.270 30.300 -0.581 0.000 0.869 23 R HN 0.232 nan 8.270 nan 0.000 0.455 24 Y N 2.016 122.325 120.300 0.015 0.000 2.425 24 Y HA 0.292 4.844 4.550 0.003 0.000 0.347 24 Y C 0.254 176.277 175.900 0.205 0.000 0.976 24 Y CA -0.943 57.205 58.100 0.079 0.000 1.190 24 Y CB 0.991 39.470 38.460 0.031 0.000 1.136 24 Y HN 0.038 nan 8.280 nan 0.000 0.517 25 Q N 1.812 121.811 119.800 0.332 0.000 2.378 25 Q HA 0.340 4.682 4.340 0.003 0.000 0.276 25 Q C -0.151 175.984 176.000 0.226 0.000 1.083 25 Q CA -0.903 55.055 55.803 0.258 0.000 0.856 25 Q CB 1.690 30.533 28.738 0.175 0.000 1.383 25 Q HN 0.742 nan 8.270 nan 0.000 0.458 26 N N 0.064 118.843 118.700 0.132 0.000 2.783 26 N HA -0.164 4.578 4.740 0.003 0.000 0.247 26 N C -0.665 174.881 175.510 0.060 0.000 1.089 26 N CA 0.355 53.449 53.050 0.075 0.000 0.690 26 N CB -1.297 37.227 38.487 0.062 0.000 0.991 26 N HN 0.469 nan 8.380 nan 0.000 0.552 27 L N 0.400 121.655 121.223 0.054 0.000 2.453 27 L HA 0.185 4.527 4.340 0.003 0.000 0.272 27 L C 0.928 177.735 176.870 -0.105 0.000 1.182 27 L CA 0.850 55.658 54.840 -0.053 0.000 0.858 27 L CB 1.004 42.979 42.059 -0.140 0.000 1.120 27 L HN 0.211 nan 8.230 nan 0.000 0.474 28 S N 4.892 120.511 115.700 -0.136 0.000 2.677 28 S HA 0.519 4.991 4.470 0.003 0.000 0.283 28 S C -2.577 171.941 174.600 -0.136 0.000 1.159 28 S CA -1.213 56.922 58.200 -0.107 0.000 1.001 28 S CB 1.930 65.104 63.200 -0.044 0.000 1.032 28 S HN 0.269 nan 8.310 nan 0.000 0.487 29 P HA 0.112 nan 4.420 nan 0.000 0.267 29 P C 0.690 177.963 177.300 -0.044 0.000 1.209 29 P CA -0.217 62.823 63.100 -0.100 0.000 0.763 29 P CB 0.886 32.553 31.700 -0.056 0.000 0.816 30 V N 1.410 121.309 119.914 -0.024 0.000 3.371 30 V HA 0.647 4.769 4.120 0.003 0.000 0.246 30 V C 0.492 176.596 176.094 0.016 0.000 1.303 30 V CA 1.084 63.383 62.300 -0.002 0.000 1.156 30 V CB 0.086 31.909 31.823 0.001 0.000 0.929 30 V HN 0.631 nan 8.190 nan 0.000 0.459 37 S N -1.093 114.600 115.700 -0.011 0.000 2.593 37 S HA 0.766 5.238 4.470 0.003 0.000 0.297 37 S C -0.532 174.255 174.600 0.311 0.000 1.112 37 S CA -0.679 57.616 58.200 0.159 0.000 1.043 37 S CB 2.022 65.387 63.200 0.274 0.000 1.054 37 S HN 0.798 nan 8.310 nan 0.000 0.516 38 V N 0.941 121.014 119.914 0.266 0.000 2.513 38 V HA 0.423 4.545 4.120 0.003 0.000 0.299 38 V C -0.439 175.720 176.094 0.108 0.000 1.035 38 V CA -0.636 61.809 62.300 0.241 0.000 0.889 38 V CB 1.265 33.151 31.823 0.106 0.000 0.988 38 V HN 1.078 nan 8.190 nan 0.000 0.440 39 C N 3.973 123.252 119.300 -0.034 0.000 2.379 39 C HA 0.794 5.256 4.460 0.003 0.000 0.323 39 C C 0.841 175.768 174.990 -0.105 0.000 1.262 39 C CA -0.833 58.022 59.018 -0.271 0.000 1.581 39 C CB 0.947 28.225 27.740 -0.770 0.000 2.221 39 C HN 1.017 nan 8.230 nan 0.000 0.497 40 A N 2.779 125.558 122.820 -0.069 0.000 2.425 40 A HA 0.702 5.024 4.320 0.003 0.000 0.249 40 A C 0.170 177.759 177.584 0.009 0.000 1.084 40 A CA 0.313 52.346 52.037 -0.005 0.000 0.781 40 A CB 0.223 19.230 19.000 0.013 0.000 1.019 40 A HN 1.468 nan 8.150 nan 0.000 0.490 41 A N 1.075 123.941 122.820 0.076 0.000 2.593 41 A HA 0.702 5.024 4.320 0.003 0.000 0.290 41 A C -1.228 176.499 177.584 0.239 0.000 1.126 41 A CA -0.483 51.646 52.037 0.153 0.000 0.695 41 A CB 0.861 19.963 19.000 0.171 0.000 1.290 41 A HN 1.377 nan 8.150 nan 0.000 0.414 42 F N 1.362 121.386 119.950 0.124 0.000 2.411 42 F HA 0.503 5.031 4.527 0.003 0.000 0.352 42 F C -0.257 175.627 175.800 0.140 0.000 1.123 42 F CA -0.491 57.574 58.000 0.107 0.000 1.044 42 F CB 1.222 40.257 39.000 0.058 0.000 1.135 42 F HN 0.532 nan 8.300 nan 0.000 0.461 43 D N 4.247 124.448 120.400 -0.332 0.000 2.441 43 D HA 0.068 4.709 4.640 0.003 0.000 0.221 43 D C 1.274 177.295 176.300 -0.465 0.000 1.156 43 D CA 0.004 53.865 54.000 -0.231 0.000 0.896 43 D CB 1.026 41.780 40.800 -0.077 0.000 1.028 43 D HN 0.679 nan 8.370 nan 0.000 0.509 44 T N 0.963 115.385 114.554 -0.220 0.000 3.077 44 T HA -0.141 4.211 4.350 0.003 0.000 0.269 44 T C 1.483 176.110 174.700 -0.123 0.000 1.146 44 T CA 0.640 62.700 62.100 -0.068 0.000 1.091 44 T CB 0.089 69.003 68.868 0.077 0.000 0.892 44 T HN 0.217 nan 8.240 nan 0.000 0.533 45 K N 1.316 121.602 120.400 -0.190 0.000 2.186 45 K HA -0.007 4.314 4.320 0.003 0.000 0.202 45 K C 2.089 178.629 176.600 -0.100 0.000 1.052 45 K CA 1.586 57.791 56.287 -0.136 0.000 0.965 45 K CB -0.074 32.331 32.500 -0.158 0.000 0.746 45 K HN 0.634 nan 8.250 nan 0.000 0.457 46 T N -4.222 110.256 114.554 -0.128 0.000 3.003 46 T HA 0.188 4.540 4.350 0.003 0.000 0.261 46 T C 1.048 175.674 174.700 -0.122 0.000 1.003 46 T CA 0.517 62.565 62.100 -0.086 0.000 0.917 46 T CB 0.599 69.440 68.868 -0.045 0.000 1.084 46 T HN 0.225 nan 8.240 nan 0.000 0.522 47 G N 1.725 110.376 108.800 -0.248 0.000 2.249 47 G HA2 -0.213 3.749 3.960 0.003 0.000 0.273 47 G HA3 -0.213 3.749 3.960 0.003 0.000 0.273 47 G C -0.160 174.529 174.900 -0.353 0.000 1.036 47 G CA 0.672 45.573 45.100 -0.331 0.000 0.824 47 G HN 0.671 nan 8.290 nan 0.000 0.504 48 L N -0.999 119.997 121.223 -0.379 0.000 2.303 48 L HA 0.733 5.075 4.340 0.003 0.000 0.266 48 L C 0.664 177.431 176.870 -0.172 0.000 1.011 48 L CA -1.584 53.155 54.840 -0.169 0.000 0.818 48 L CB 1.082 43.133 42.059 -0.013 0.000 1.326 48 L HN -0.096 nan 8.230 nan 0.000 0.435 49 R N 1.341 121.845 120.500 0.006 0.000 2.441 49 R HA 0.547 4.889 4.340 0.003 0.000 0.284 49 R C -0.593 175.766 176.300 0.099 0.000 1.070 49 R CA -0.372 55.774 56.100 0.078 0.000 1.047 49 R CB 1.109 31.472 30.300 0.106 0.000 1.016 49 R HN 0.519 nan 8.270 nan 0.000 0.477 50 V N -2.001 117.977 119.914 0.106 0.000 3.078 50 V HA 0.914 5.036 4.120 0.003 0.000 0.311 50 V C -0.533 175.602 176.094 0.068 0.000 1.138 50 V CA -1.369 60.994 62.300 0.105 0.000 1.007 50 V CB 2.175 34.065 31.823 0.111 0.000 1.045 50 V HN 0.788 nan 8.190 nan 0.000 0.432 51 A N 1.815 124.664 122.820 0.048 0.000 2.317 51 A HA 0.876 5.198 4.320 0.003 0.000 0.327 51 A C -0.638 176.958 177.584 0.020 0.000 1.178 51 A CA -0.684 51.374 52.037 0.035 0.000 0.817 51 A CB 1.471 20.494 19.000 0.038 0.000 1.189 51 A HN 1.422 nan 8.150 nan 0.000 0.489 52 V N 2.932 122.883 119.914 0.061 0.000 2.409 52 V HA 0.420 4.542 4.120 0.003 0.000 0.291 52 V C 0.038 176.315 176.094 0.305 0.000 1.020 52 V CA -0.636 61.745 62.300 0.135 0.000 0.848 52 V CB 1.466 33.414 31.823 0.208 0.000 0.990 52 V HN 0.889 nan 8.190 nan 0.000 0.430 53 K N 4.724 125.219 120.400 0.158 0.000 2.339 53 K HA 0.431 4.753 4.320 0.003 0.000 0.264 53 K C -0.395 176.132 176.600 -0.121 0.000 0.986 53 K CA -0.677 55.669 56.287 0.099 0.000 0.866 53 K CB 1.154 33.647 32.500 -0.012 0.000 1.103 53 K HN 0.660 nan 8.250 nan 0.000 0.441 54 K N 6.643 126.828 120.400 -0.359 0.000 2.285 54 K HA 0.191 4.513 4.320 0.003 0.000 0.286 54 K C -0.307 175.926 176.600 -0.611 0.000 1.072 54 K CA -0.496 55.223 56.287 -0.946 0.000 0.913 54 K CB 0.510 32.066 32.500 -1.573 0.000 1.067 54 K HN 0.604 nan 8.250 nan 0.000 0.479 55 L N 3.428 124.313 121.223 -0.564 0.000 2.461 55 L HA -0.003 4.339 4.340 0.003 0.000 0.272 55 L C 1.311 177.949 176.870 -0.388 0.000 1.197 55 L CA -0.279 54.321 54.840 -0.400 0.000 0.836 55 L CB 1.196 43.024 42.059 -0.385 0.000 1.105 55 L HN 0.837 nan 8.230 nan 0.000 0.477 56 S N 1.788 117.329 115.700 -0.265 0.000 2.288 56 S HA 0.100 4.571 4.470 0.003 0.000 0.198 56 S C 0.807 175.287 174.600 -0.199 0.000 1.021 56 S CA 0.483 58.559 58.200 -0.207 0.000 0.973 56 S CB 0.026 63.157 63.200 -0.114 0.000 0.946 56 S HN 0.520 nan 8.310 nan 0.000 0.470 57 R N 2.064 122.494 120.500 -0.117 0.000 3.256 57 R HA 0.279 4.621 4.340 0.003 0.000 0.263 57 R C -2.318 173.885 176.300 -0.162 0.000 1.388 57 R CA -1.811 54.198 56.100 -0.153 0.000 1.580 57 R CB 0.355 30.539 30.300 -0.193 0.000 1.255 57 R HN 0.330 nan 8.270 nan 0.000 0.640 58 P HA -0.092 nan 4.420 nan 0.000 0.216 58 P C 0.380 177.259 177.300 -0.701 0.000 1.150 58 P CA 1.262 63.950 63.100 -0.687 0.000 0.837 58 P CB 0.144 31.119 31.700 -1.209 0.000 0.786 59 F N -1.511 118.397 119.950 -0.069 0.000 2.698 59 F HA 0.305 4.834 4.527 0.003 0.000 0.304 59 F C 2.098 177.860 175.800 -0.063 0.000 1.108 59 F CA -0.637 57.333 58.000 -0.052 0.000 1.263 59 F CB -0.664 38.275 39.000 -0.102 0.000 1.013 59 F HN -0.114 nan 8.300 nan 0.000 0.532 60 Q N 0.859 120.636 119.800 -0.039 0.000 2.170 60 Q HA -0.080 4.262 4.340 0.003 0.000 0.203 60 Q C 0.546 176.495 176.000 -0.086 0.000 0.976 60 Q CA 1.387 57.111 55.803 -0.133 0.000 0.858 60 Q CB 0.311 28.846 28.738 -0.338 0.000 0.907 60 Q HN 0.465 nan 8.270 nan 0.000 0.433 61 S N -2.398 113.281 115.700 -0.035 0.000 2.697 61 S HA 0.364 4.835 4.470 0.003 0.000 0.289 61 S C 0.912 175.587 174.600 0.125 0.000 1.149 61 S CA -0.853 57.371 58.200 0.039 0.000 0.850 61 S CB 0.463 63.681 63.200 0.029 0.000 1.151 61 S HN 0.180 nan 8.310 nan 0.000 0.491 62 I N 0.670 121.319 120.570 0.132 0.000 2.163 62 I HA -0.165 4.007 4.170 0.003 0.000 0.243 62 I C 1.795 177.962 176.117 0.083 0.000 1.085 62 I CA 1.196 62.606 61.300 0.183 0.000 1.347 62 I CB -0.294 37.823 38.000 0.196 0.000 1.044 62 I HN 0.590 nan 8.210 nan 0.000 0.408 63 I N 0.231 120.846 120.570 0.074 0.000 2.208 63 I HA -0.307 3.865 4.170 0.003 0.000 0.245 63 I C 2.501 178.610 176.117 -0.013 0.000 1.097 63 I CA 1.882 63.192 61.300 0.016 0.000 1.363 63 I CB -1.711 36.314 38.000 0.042 0.000 1.051 63 I HN 0.272 nan 8.210 nan 0.000 0.413 64 H N 0.631 119.661 119.070 -0.066 0.000 2.357 64 H HA 0.031 4.588 4.556 0.003 0.000 0.301 64 H C 2.234 177.505 175.328 -0.095 0.000 1.082 64 H CA 1.638 57.632 56.048 -0.090 0.000 1.342 64 H CB -0.081 29.631 29.762 -0.082 0.000 1.389 64 H HN 0.307 nan 8.280 nan 0.000 0.511 65 A N 0.568 123.470 122.820 0.136 0.000 1.933 65 A HA -0.198 4.124 4.320 0.003 0.000 0.218 65 A C 2.190 179.749 177.584 -0.042 0.000 1.175 65 A CA 1.774 53.959 52.037 0.248 0.000 0.628 65 A CB -0.379 18.874 19.000 0.421 0.000 0.814 65 A HN 0.377 nan 8.150 nan 0.000 0.444 66 K N -0.062 120.064 120.400 -0.456 0.000 2.062 66 K HA -0.189 4.133 4.320 0.003 0.000 0.205 66 K C 2.294 178.673 176.600 -0.369 0.000 1.051 66 K CA 1.476 57.180 56.287 -0.972 0.000 0.941 66 K CB -0.128 31.692 32.500 -1.133 0.000 0.719 66 K HN 0.557 nan 8.250 nan 0.000 0.440 67 R N -0.266 120.094 120.500 -0.233 0.000 2.115 67 R HA -0.012 4.330 4.340 0.003 0.000 0.230 67 R C 1.839 178.061 176.300 -0.131 0.000 1.111 67 R CA 1.881 57.888 56.100 -0.155 0.000 0.976 67 R CB -0.876 29.305 30.300 -0.200 0.000 0.870 67 R HN -0.057 nan 8.270 nan 0.000 0.445 68 T N 0.312 114.788 114.554 -0.129 0.000 2.708 68 T HA -0.201 4.151 4.350 0.003 0.000 0.266 68 T C 1.305 176.003 174.700 -0.003 0.000 1.037 68 T CA 1.690 63.723 62.100 -0.112 0.000 1.146 68 T CB -0.454 68.304 68.868 -0.182 0.000 0.865 68 T HN 0.410 nan 8.240 nan 0.000 0.435 69 Y N 1.943 122.209 120.300 -0.058 0.000 2.114 69 Y HA -0.133 4.419 4.550 0.003 0.000 0.284 69 Y C 2.766 178.550 175.900 -0.193 0.000 1.143 69 Y CA 1.674 59.732 58.100 -0.069 0.000 1.135 69 Y CB -0.162 38.270 38.460 -0.046 0.000 0.980 69 Y HN -0.044 nan 8.280 nan 0.000 0.499 70 R N 0.640 121.026 120.500 -0.190 0.000 2.112 70 R HA -0.301 4.041 4.340 0.003 0.000 0.242 70 R C 2.325 178.579 176.300 -0.076 0.000 1.137 70 R CA 2.333 58.395 56.100 -0.063 0.000 0.944 70 R CB -0.549 29.869 30.300 0.197 0.000 0.857 70 R HN 0.583 nan 8.270 nan 0.000 0.435 71 E N 0.265 120.413 120.200 -0.087 0.000 2.085 71 E HA -0.217 4.135 4.350 0.003 0.000 0.194 71 E C 2.137 178.679 176.600 -0.097 0.000 0.994 71 E CA 1.316 57.664 56.400 -0.087 0.000 0.801 71 E CB -0.136 29.501 29.700 -0.106 0.000 0.743 71 E HN 0.441 nan 8.360 nan 0.000 0.453 72 L N 0.349 121.495 121.223 -0.128 0.000 2.027 72 L HA -0.163 4.179 4.340 0.003 0.000 0.206 72 L C 2.609 179.410 176.870 -0.115 0.000 1.074 72 L CA 1.040 55.810 54.840 -0.117 0.000 0.745 72 L CB -0.205 41.795 42.059 -0.097 0.000 0.898 72 L HN 0.162 nan 8.230 nan 0.000 0.433 73 R N -0.038 120.320 120.500 -0.237 0.000 2.083 73 R HA -0.162 4.180 4.340 0.003 0.000 0.237 73 R C 2.185 178.553 176.300 0.114 0.000 1.137 73 R CA 1.304 57.328 56.100 -0.127 0.000 0.951 73 R CB -0.943 29.140 30.300 -0.361 0.000 0.851 73 R HN 0.405 nan 8.270 nan 0.000 0.434 74 L N 0.488 121.744 121.223 0.056 0.000 1.994 74 L HA -0.179 4.163 4.340 0.003 0.000 0.208 74 L C 2.580 179.456 176.870 0.009 0.000 1.071 74 L CA 1.210 56.030 54.840 -0.034 0.000 0.745 74 L CB -0.495 41.522 42.059 -0.071 0.000 0.892 74 L HN 0.123 nan 8.230 nan 0.000 0.431 75 L N -0.467 120.756 121.223 0.001 0.000 2.083 75 L HA -0.235 4.107 4.340 0.003 0.000 0.209 75 L C 2.550 179.465 176.870 0.075 0.000 1.083 75 L CA 1.337 56.186 54.840 0.015 0.000 0.752 75 L CB -0.362 41.680 42.059 -0.028 0.000 0.899 75 L HN 0.213 nan 8.230 nan 0.000 0.433 76 K N -1.332 119.131 120.400 0.105 0.000 2.283 76 K HA -0.209 4.113 4.320 0.003 0.000 0.202 76 K C 1.917 178.630 176.600 0.189 0.000 1.048 76 K CA 0.953 57.349 56.287 0.183 0.000 0.948 76 K CB -0.084 32.534 32.500 0.197 0.000 0.742 76 K HN 0.301 nan 8.250 nan 0.000 0.458 77 H N -0.138 118.989 119.070 0.095 0.000 2.448 77 H HA 0.116 4.674 4.556 0.003 0.000 0.292 77 H C 0.145 175.554 175.328 0.135 0.000 1.035 77 H CA 0.470 56.583 56.048 0.108 0.000 1.349 77 H CB 0.342 30.132 29.762 0.047 0.000 1.425 77 H HN -0.099 nan 8.280 nan 0.000 0.539 78 M N 2.012 121.701 119.600 0.149 0.000 2.364 78 M HA 0.084 4.566 4.480 0.003 0.000 0.342 78 M C -0.625 175.710 176.300 0.059 0.000 1.601 78 M CA 0.845 56.247 55.300 0.170 0.000 1.156 78 M CB -0.055 32.613 32.600 0.113 0.000 1.912 78 M HN 0.192 nan 8.290 nan 0.000 0.460 79 K N 3.057 123.476 120.400 0.031 0.000 2.827 79 K HA 0.388 4.710 4.320 0.003 0.000 0.186 79 K C -1.128 175.324 176.600 -0.246 0.000 1.093 79 K CA -0.345 55.904 56.287 -0.064 0.000 0.993 79 K CB 1.145 33.637 32.500 -0.013 0.000 1.199 79 K HN 0.650 nan 8.250 nan 0.000 0.598 80 H N -0.694 118.100 119.070 -0.461 0.000 3.046 80 H HA 0.136 4.694 4.556 0.003 0.000 0.363 80 H C 0.181 175.333 175.328 -0.293 0.000 1.203 80 H CA -0.473 55.229 56.048 -0.577 0.000 1.169 80 H CB 1.684 30.695 29.762 -1.252 0.000 1.851 80 H HN 0.275 nan 8.280 nan 0.000 0.546 81 E N 1.401 121.309 120.200 -0.486 0.000 2.153 81 E HA -0.126 4.226 4.350 0.003 0.000 0.194 81 E C 0.198 176.781 176.600 -0.028 0.000 0.988 81 E CA 1.406 57.689 56.400 -0.196 0.000 0.811 81 E CB 0.103 29.680 29.700 -0.206 0.000 0.746 81 E HN 0.540 nan 8.360 nan 0.000 0.466 82 N N -0.577 118.225 118.700 0.171 0.000 2.238 82 N HA 0.099 4.840 4.740 0.003 0.000 0.222 82 N C -1.360 174.163 175.510 0.022 0.000 1.133 82 N CA -0.205 52.887 53.050 0.069 0.000 0.854 82 N CB 1.479 39.978 38.487 0.020 0.000 1.041 82 N HN -0.161 nan 8.380 nan 0.000 0.510 83 V N 1.225 121.154 119.914 0.025 0.000 2.588 83 V HA 0.336 4.458 4.120 0.003 0.000 0.304 83 V C -0.113 175.981 176.094 0.000 0.000 1.042 83 V CA -1.068 61.221 62.300 -0.018 0.000 0.877 83 V CB 2.179 33.969 31.823 -0.055 0.000 0.996 83 V HN 0.071 nan 8.190 nan 0.000 0.425 84 I N 3.754 124.331 120.570 0.012 0.000 2.618 84 I HA 0.511 4.683 4.170 0.003 0.000 0.284 84 I C 0.906 177.031 176.117 0.012 0.000 1.146 84 I CA 1.207 62.519 61.300 0.020 0.000 1.425 84 I CB 0.650 38.663 38.000 0.022 0.000 1.383 84 I HN 0.790 nan 8.210 nan 0.000 0.562 85 G N 6.619 115.425 108.800 0.009 0.000 2.788 85 G HA2 0.488 4.450 3.960 0.003 0.000 0.293 85 G HA3 0.488 4.450 3.960 0.003 0.000 0.293 85 G C -1.377 173.530 174.900 0.011 0.000 1.305 85 G CA -0.838 44.271 45.100 0.016 0.000 1.005 85 G HN 0.573 nan 8.290 nan 0.000 0.496 86 L N 1.182 122.442 121.223 0.062 0.000 2.257 86 L HA 0.244 4.586 4.340 0.003 0.000 0.290 86 L C 0.659 177.606 176.870 0.127 0.000 1.044 86 L CA -0.820 54.052 54.840 0.055 0.000 0.810 86 L CB 1.370 43.478 42.059 0.082 0.000 1.193 86 L HN 0.371 nan 8.230 nan 0.000 0.425 87 L N 3.126 124.366 121.223 0.029 0.000 2.162 87 L HA 0.191 4.533 4.340 0.003 0.000 0.205 87 L C 0.361 177.368 176.870 0.228 0.000 1.086 87 L CA 1.215 56.106 54.840 0.086 0.000 0.778 87 L CB -0.433 41.602 42.059 -0.040 0.000 0.928 87 L HN 0.623 nan 8.230 nan 0.000 0.446 88 D N -2.728 117.682 120.400 0.016 0.000 2.648 88 D HA 0.395 5.036 4.640 0.003 0.000 0.244 88 D C -1.580 174.479 176.300 -0.401 0.000 1.244 88 D CA -0.277 53.668 54.000 -0.092 0.000 0.772 88 D CB 2.034 43.001 40.800 0.278 0.000 1.379 88 D HN -0.284 nan 8.370 nan 0.000 0.428 89 V N 2.799 122.392 119.914 -0.535 0.000 2.808 89 V HA 0.906 5.028 4.120 0.003 0.000 0.308 89 V C -1.695 174.350 176.094 -0.081 0.000 1.099 89 V CA -0.473 61.579 62.300 -0.414 0.000 0.920 89 V CB 1.226 32.742 31.823 -0.512 0.000 1.014 89 V HN 0.554 nan 8.190 nan 0.000 0.425 90 F N 2.489 122.469 119.950 0.049 0.000 2.686 90 F HA 0.905 5.434 4.527 0.003 0.000 0.311 90 F C -0.775 175.214 175.800 0.315 0.000 1.128 90 F CA -0.649 57.454 58.000 0.173 0.000 0.946 90 F CB 1.688 40.804 39.000 0.193 0.000 1.336 90 F HN 0.569 nan 8.300 nan 0.000 0.457 91 T N 1.102 116.040 114.554 0.641 0.000 2.912 91 T HA 0.510 4.862 4.350 0.003 0.000 0.299 91 T C -2.324 172.581 174.700 0.341 0.000 1.052 91 T CA -1.906 60.545 62.100 0.585 0.000 0.996 91 T CB 1.872 71.092 68.868 0.587 0.000 1.070 91 T HN 0.459 nan 8.240 nan 0.000 0.465 92 P HA 0.074 nan 4.420 nan 0.000 0.216 92 P C 0.284 177.396 177.300 -0.314 0.000 1.150 92 P CA 0.512 63.239 63.100 -0.622 0.000 0.837 92 P CB -0.271 31.277 31.700 -0.254 0.000 0.786 93 A N 1.137 123.976 122.820 0.031 0.000 2.561 93 A HA -0.004 4.318 4.320 0.003 0.000 0.251 93 A C 0.514 178.165 177.584 0.111 0.000 1.062 93 A CA 0.228 52.337 52.037 0.120 0.000 0.761 93 A CB -0.545 18.651 19.000 0.325 0.000 0.986 93 A HN 0.174 nan 8.150 nan 0.000 0.510 94 R N 2.934 123.470 120.500 0.061 0.000 2.528 94 R HA 0.583 4.925 4.340 0.003 0.000 0.271 94 R C 0.549 176.905 176.300 0.093 0.000 1.056 94 R CA 0.229 56.383 56.100 0.091 0.000 1.117 94 R CB 0.584 30.915 30.300 0.051 0.000 1.085 94 R HN 1.552 nan 8.270 nan 0.000 0.530 95 S N 0.634 116.406 115.700 0.120 0.000 3.441 95 S HA -0.166 4.306 4.470 0.003 0.000 0.856 95 S C 0.532 174.941 174.600 -0.318 0.000 1.189 95 S CA 0.205 58.401 58.200 -0.006 0.000 0.923 95 S CB -0.149 63.035 63.200 -0.026 0.000 0.627 95 S HN 0.752 nan 8.310 nan 0.000 0.276 96 L N 2.822 123.638 121.223 -0.679 0.000 2.081 96 L HA -0.060 4.282 4.340 0.003 0.000 0.212 96 L C 2.345 179.017 176.870 -0.330 0.000 1.080 96 L CA 2.917 57.224 54.840 -0.888 0.000 0.754 96 L CB -1.247 40.454 42.059 -0.598 0.000 0.893 96 L HN 0.918 nan 8.230 nan 0.000 0.433 97 E N -0.091 119.995 120.200 -0.190 0.000 2.150 97 E HA -0.168 4.184 4.350 0.003 0.000 0.193 97 E C 1.902 178.469 176.600 -0.054 0.000 0.985 97 E CA 1.552 57.892 56.400 -0.100 0.000 0.814 97 E CB -0.322 29.336 29.700 -0.070 0.000 0.752 97 E HN 0.651 nan 8.360 nan 0.000 0.466 98 E N -0.002 120.181 120.200 -0.030 0.000 2.489 98 E HA -0.007 4.345 4.350 0.003 0.000 0.193 98 E C -0.278 176.381 176.600 0.098 0.000 1.057 98 E CA -0.331 56.082 56.400 0.020 0.000 0.866 98 E CB -0.008 29.708 29.700 0.026 0.000 0.916 98 E HN 0.146 nan 8.360 nan 0.000 0.500 99 F N 2.214 122.099 119.950 -0.109 0.000 2.519 99 F HA 0.053 4.582 4.527 0.003 0.000 0.375 99 F C 0.804 176.642 175.800 0.065 0.000 1.084 99 F CA 0.256 58.241 58.000 -0.024 0.000 1.147 99 F CB -0.006 38.895 39.000 -0.164 0.000 1.088 99 F HN -0.152 nan 8.300 nan 0.000 0.555 100 N N 2.837 121.457 118.700 -0.135 0.000 2.149 100 N HA 0.028 4.770 4.740 0.003 0.000 0.229 100 N C -1.043 174.372 175.510 -0.158 0.000 1.284 100 N CA -0.019 52.956 53.050 -0.126 0.000 0.864 100 N CB 0.758 39.223 38.487 -0.037 0.000 1.169 100 N HN 0.547 nan 8.380 nan 0.000 0.478 101 D N 0.069 120.404 120.400 -0.109 0.000 2.457 101 D HA 0.474 5.116 4.640 0.003 0.000 0.240 101 D C -1.029 175.265 176.300 -0.009 0.000 1.041 101 D CA -0.362 53.557 54.000 -0.135 0.000 0.861 101 D CB 3.132 43.922 40.800 -0.018 0.000 1.394 101 D HN -0.265 nan 8.370 nan 0.000 0.473 102 V N 1.989 121.765 119.914 -0.229 0.000 2.638 102 V HA 0.438 4.560 4.120 0.003 0.000 0.306 102 V C -1.341 174.521 176.094 -0.388 0.000 1.052 102 V CA -0.765 61.482 62.300 -0.089 0.000 0.885 102 V CB 1.053 32.813 31.823 -0.104 0.000 0.999 102 V HN 0.495 nan 8.190 nan 0.000 0.424 103 Y N 4.323 124.374 120.300 -0.416 0.000 2.446 103 Y HA 0.779 5.331 4.550 0.003 0.000 0.345 103 Y C -0.230 175.283 175.900 -0.645 0.000 0.984 103 Y CA -0.915 56.805 58.100 -0.633 0.000 1.058 103 Y CB 1.991 39.793 38.460 -1.097 0.000 1.220 103 Y HN 0.436 nan 8.280 nan 0.000 0.455 104 L N 3.585 124.625 121.223 -0.304 0.000 2.356 104 L HA 0.706 5.048 4.340 0.003 0.000 0.277 104 L C -1.101 175.650 176.870 -0.198 0.000 0.996 104 L CA -1.027 53.656 54.840 -0.262 0.000 0.822 104 L CB 1.771 43.717 42.059 -0.189 0.000 1.256 104 L HN 0.285 nan 8.230 nan 0.000 0.413 105 V N 1.561 121.358 119.914 -0.195 0.000 2.398 105 V HA 0.630 4.752 4.120 0.003 0.000 0.286 105 V C 0.103 176.147 176.094 -0.083 0.000 1.026 105 V CA -0.260 61.962 62.300 -0.129 0.000 0.868 105 V CB 1.578 33.319 31.823 -0.136 0.000 0.982 105 V HN 0.840 nan 8.190 nan 0.000 0.443 106 T N 2.207 116.730 114.554 -0.052 0.000 2.865 106 T HA 0.457 4.809 4.350 0.003 0.000 0.294 106 T C -0.521 174.180 174.700 0.002 0.000 1.119 106 T CA -0.555 61.519 62.100 -0.045 0.000 1.007 106 T CB 1.090 69.944 68.868 -0.024 0.000 1.225 106 T HN 0.806 nan 8.240 nan 0.000 0.515 107 H N 1.235 120.316 119.070 0.019 0.000 3.004 107 H HA 0.229 4.786 4.556 0.003 0.000 0.316 107 H C -0.012 175.323 175.328 0.011 0.000 1.014 107 H CA -0.386 55.672 56.048 0.016 0.000 1.454 107 H CB 0.477 30.246 29.762 0.011 0.000 1.472 107 H HN 0.196 nan 8.280 nan 0.000 0.571 108 L N 4.810 126.130 121.223 0.162 0.000 2.325 108 L HA 0.019 4.361 4.340 0.003 0.000 0.284 108 L C 0.669 177.568 176.870 0.049 0.000 1.089 108 L CA 0.150 55.040 54.840 0.083 0.000 0.836 108 L CB 0.442 42.543 42.059 0.070 0.000 1.184 108 L HN 0.784 nan 8.230 nan 0.000 0.444 109 M N 3.013 122.633 119.600 0.033 0.000 2.447 109 M HA 0.177 4.659 4.480 0.003 0.000 0.264 109 M C 1.561 177.859 176.300 -0.003 0.000 1.095 109 M CA 1.002 56.303 55.300 0.002 0.000 1.125 109 M CB -0.375 32.223 32.600 -0.004 0.000 1.389 109 M HN 0.940 nan 8.290 nan 0.000 0.459 110 G N 0.524 109.328 108.800 0.006 0.000 2.308 110 G HA2 -0.162 3.799 3.960 0.003 0.000 0.221 110 G HA3 -0.162 3.799 3.960 0.003 0.000 0.221 110 G C 0.201 175.101 174.900 0.000 0.000 1.032 110 G CA 0.135 45.237 45.100 0.005 0.000 0.623 110 G HN 0.790 nan 8.290 nan 0.000 0.506 111 A N -0.060 122.756 122.820 -0.006 0.000 2.587 111 A HA 0.711 5.033 4.320 0.003 0.000 0.293 111 A C -0.929 176.645 177.584 -0.017 0.000 1.087 111 A CA 0.454 52.485 52.037 -0.010 0.000 0.692 111 A CB 1.444 20.437 19.000 -0.012 0.000 1.291 111 A HN 1.084 nan 8.150 nan 0.000 0.407 112 D N -0.044 120.345 120.400 -0.018 0.000 2.326 112 D HA 0.419 5.061 4.640 0.003 0.000 0.248 112 D C 0.685 176.965 176.300 -0.034 0.000 1.001 112 D CA -0.713 53.269 54.000 -0.030 0.000 0.961 112 D CB 0.782 41.563 40.800 -0.031 0.000 1.183 112 D HN 0.238 nan 8.370 nan 0.000 0.502 113 L N 0.934 122.127 121.223 -0.050 0.000 2.187 113 L HA -0.121 4.221 4.340 0.003 0.000 0.213 113 L C 1.626 178.480 176.870 -0.027 0.000 1.100 113 L CA 1.603 56.414 54.840 -0.049 0.000 0.765 113 L CB -1.082 40.933 42.059 -0.074 0.000 0.904 113 L HN 0.582 nan 8.230 nan 0.000 0.437 114 N N -0.345 118.340 118.700 -0.024 0.000 2.058 114 N HA -0.212 4.530 4.740 0.003 0.000 0.191 114 N C 1.471 176.993 175.510 0.019 0.000 1.037 114 N CA 1.659 54.714 53.050 0.008 0.000 0.848 114 N CB 0.001 38.492 38.487 0.007 0.000 1.021 114 N HN 0.429 nan 8.380 nan 0.000 0.422 115 N N 1.227 119.931 118.700 0.007 0.000 2.104 115 N HA -0.069 4.672 4.740 0.003 0.000 0.190 115 N C 1.821 177.335 175.510 0.007 0.000 1.024 115 N CA 0.746 53.801 53.050 0.009 0.000 0.853 115 N CB -0.232 38.256 38.487 0.003 0.000 1.008 115 N HN 0.317 nan 8.380 nan 0.000 0.424 116 I N 0.234 120.802 120.570 -0.003 0.000 2.226 116 I HA -0.181 3.991 4.170 0.003 0.000 0.245 116 I C 1.700 177.819 176.117 0.003 0.000 1.100 116 I CA 1.054 62.349 61.300 -0.009 0.000 1.374 116 I CB -0.642 37.343 38.000 -0.025 0.000 1.057 116 I HN -0.003 nan 8.210 nan 0.000 0.413 117 V N 0.597 120.520 119.914 0.015 0.000 2.515 117 V HA -0.220 3.902 4.120 0.003 0.000 0.250 117 V C 2.191 178.304 176.094 0.032 0.000 1.058 117 V CA 1.459 63.777 62.300 0.030 0.000 1.064 117 V CB -0.863 30.986 31.823 0.043 0.000 0.675 117 V HN 0.355 nan 8.190 nan 0.000 0.461 118 K N -1.123 119.297 120.400 0.032 0.000 2.515 118 K HA -0.015 4.306 4.320 0.003 0.000 0.196 118 K C 1.448 178.063 176.600 0.025 0.000 1.038 118 K CA 1.004 57.310 56.287 0.032 0.000 0.967 118 K CB -0.127 32.394 32.500 0.036 0.000 0.780 118 K HN 0.570 nan 8.250 nan 0.000 0.483 119 C N -0.837 118.476 119.300 0.021 0.000 3.206 119 C HA 0.117 4.579 4.460 0.003 0.000 0.150 119 C C 0.310 175.313 174.990 0.021 0.000 2.574 119 C CA -0.655 58.374 59.018 0.018 0.000 1.004 119 C CB -0.366 27.381 27.740 0.011 0.000 1.377 119 C HN 0.263 nan 8.230 nan 0.000 0.699 120 Q N 2.095 121.906 119.800 0.018 0.000 2.436 120 Q HA 0.008 4.350 4.340 0.003 0.000 0.326 120 Q C -0.189 175.839 176.000 0.046 0.000 1.079 120 Q CA 0.775 56.596 55.803 0.030 0.000 1.049 120 Q CB 0.212 28.954 28.738 0.007 0.000 1.047 120 Q HN 0.253 nan 8.270 nan 0.000 0.386 121 K N 3.399 123.833 120.400 0.057 0.000 2.378 121 K HA 0.123 4.445 4.320 0.003 0.000 0.288 121 K C -1.152 175.518 176.600 0.116 0.000 1.057 121 K CA 0.163 56.492 56.287 0.068 0.000 0.971 121 K CB 0.175 32.708 32.500 0.055 0.000 0.975 121 K HN 0.482 nan 8.250 nan 0.000 0.475 122 L N 4.370 125.675 121.223 0.137 0.000 2.349 122 L HA 0.233 4.575 4.340 0.003 0.000 0.275 122 L C 0.918 177.906 176.870 0.197 0.000 1.115 122 L CA -0.517 54.479 54.840 0.260 0.000 0.820 122 L CB 1.065 43.255 42.059 0.219 0.000 1.135 122 L HN 0.862 nan 8.230 nan 0.000 0.445 123 T N -2.304 112.342 114.554 0.152 0.000 2.788 123 T HA 0.014 4.366 4.350 0.003 0.000 0.287 123 T C 0.771 175.445 174.700 -0.043 0.000 1.007 123 T CA -0.417 61.626 62.100 -0.095 0.000 1.005 123 T CB 1.018 69.674 68.868 -0.353 0.000 1.012 123 T HN 0.688 nan 8.240 nan 0.000 0.530 124 D N -0.320 120.069 120.400 -0.019 0.000 2.178 124 D HA -0.141 4.501 4.640 0.003 0.000 0.201 124 D C 1.657 177.986 176.300 0.048 0.000 0.980 124 D CA 1.421 55.457 54.000 0.061 0.000 0.842 124 D CB -0.357 40.493 40.800 0.083 0.000 0.948 124 D HN 0.781 nan 8.370 nan 0.000 0.472 125 D N -1.566 118.808 120.400 -0.042 0.000 2.144 125 D HA -0.154 4.488 4.640 0.003 0.000 0.200 125 D C 1.680 178.048 176.300 0.114 0.000 0.978 125 D CA 1.275 55.285 54.000 0.016 0.000 0.833 125 D CB -0.080 40.699 40.800 -0.036 0.000 0.961 125 D HN 0.469 nan 8.370 nan 0.000 0.470 126 H N -0.850 118.300 119.070 0.135 0.000 2.326 126 H HA -0.070 4.488 4.556 0.003 0.000 0.301 126 H C 2.380 177.791 175.328 0.139 0.000 1.081 126 H CA 1.546 57.684 56.048 0.150 0.000 1.334 126 H CB -0.077 29.753 29.762 0.112 0.000 1.385 126 H HN 0.170 nan 8.280 nan 0.000 0.504 127 V N -0.304 119.756 119.914 0.244 0.000 2.407 127 V HA -0.260 3.861 4.120 0.003 0.000 0.248 127 V C 1.832 178.074 176.094 0.247 0.000 1.055 127 V CA 1.658 64.091 62.300 0.223 0.000 1.049 127 V CB -0.635 31.318 31.823 0.217 0.000 0.662 127 V HN 0.378 nan 8.190 nan 0.000 0.455 128 Q N -0.500 119.387 119.800 0.145 0.000 2.061 128 Q HA -0.148 4.194 4.340 0.003 0.000 0.204 128 Q C 2.095 178.172 176.000 0.129 0.000 0.984 128 Q CA 2.272 58.083 55.803 0.013 0.000 0.846 128 Q CB -0.385 28.274 28.738 -0.132 0.000 0.902 128 Q HN 0.714 nan 8.270 nan 0.000 0.421 129 F N 0.666 120.464 119.950 -0.254 0.000 2.128 129 F HA -0.151 4.378 4.527 0.003 0.000 0.295 129 F C 1.728 177.430 175.800 -0.163 0.000 1.100 129 F CA 0.807 58.484 58.000 -0.538 0.000 1.260 129 F CB -0.262 38.474 39.000 -0.439 0.000 1.009 129 F HN 0.011 nan 8.300 nan 0.000 0.476 130 L N 0.316 121.452 121.223 -0.146 0.000 1.994 130 L HA -0.207 4.135 4.340 0.003 0.000 0.208 130 L C 2.436 179.224 176.870 -0.136 0.000 1.071 130 L CA 1.415 56.136 54.840 -0.199 0.000 0.745 130 L CB -1.387 40.646 42.059 -0.044 0.000 0.892 130 L HN 0.104 nan 8.230 nan 0.000 0.431 131 I N -1.718 118.874 120.570 0.037 0.000 2.315 131 I HA -0.307 3.865 4.170 0.003 0.000 0.248 131 I C 2.497 178.529 176.117 -0.141 0.000 1.117 131 I CA 1.092 62.436 61.300 0.073 0.000 1.404 131 I CB -1.421 36.793 38.000 0.356 0.000 1.071 131 I HN 0.281 nan 8.210 nan 0.000 0.419 132 Y N 2.270 122.380 120.300 -0.318 0.000 2.114 132 Y HA -0.301 4.251 4.550 0.003 0.000 0.282 132 Y C 2.716 178.358 175.900 -0.429 0.000 1.165 132 Y CA 2.022 59.726 58.100 -0.659 0.000 1.148 132 Y CB -0.382 37.840 38.460 -0.397 0.000 0.972 132 Y HN 0.249 nan 8.280 nan 0.000 0.504 133 Q N -0.223 119.341 119.800 -0.394 0.000 2.119 133 Q HA -0.135 4.207 4.340 0.003 0.000 0.201 133 Q C 2.349 178.135 176.000 -0.357 0.000 0.972 133 Q CA 1.856 57.408 55.803 -0.417 0.000 0.847 133 Q CB -0.148 28.324 28.738 -0.443 0.000 0.903 133 Q HN 0.567 nan 8.270 nan 0.000 0.433 134 I N 0.522 120.910 120.570 -0.304 0.000 2.226 134 I HA -0.300 3.872 4.170 0.003 0.000 0.245 134 I C 2.089 178.036 176.117 -0.283 0.000 1.100 134 I CA 1.139 62.291 61.300 -0.247 0.000 1.374 134 I CB -0.198 37.688 38.000 -0.190 0.000 1.057 134 I HN 0.200 nan 8.210 nan 0.000 0.413 135 L N 0.202 121.215 121.223 -0.350 0.000 2.093 135 L HA -0.192 4.150 4.340 0.003 0.000 0.208 135 L C 2.752 179.398 176.870 -0.374 0.000 1.085 135 L CA 1.195 55.823 54.840 -0.353 0.000 0.755 135 L CB -0.500 41.315 42.059 -0.407 0.000 0.904 135 L HN 0.222 nan 8.230 nan 0.000 0.435 136 R N 0.167 120.380 120.500 -0.477 0.000 2.075 136 R HA -0.113 4.229 4.340 0.003 0.000 0.232 136 R C 2.247 178.395 176.300 -0.253 0.000 1.126 136 R CA 1.393 57.277 56.100 -0.359 0.000 0.963 136 R CB -0.449 29.561 30.300 -0.483 0.000 0.858 136 R HN 0.330 nan 8.270 nan 0.000 0.435 137 G N 1.146 109.772 108.800 -0.290 0.000 2.418 137 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 137 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 137 G C 1.241 175.949 174.900 -0.320 0.000 1.158 137 G CA 0.373 45.236 45.100 -0.395 0.000 0.771 137 G HN 0.220 nan 8.290 nan 0.000 0.545 138 L N 0.900 121.941 121.223 -0.304 0.000 2.093 138 L HA 0.081 4.423 4.340 0.003 0.000 0.208 138 L C 2.677 179.292 176.870 -0.426 0.000 1.085 138 L CA 1.826 56.415 54.840 -0.419 0.000 0.755 138 L CB -0.620 41.164 42.059 -0.457 0.000 0.904 138 L HN 0.272 nan 8.230 nan 0.000 0.435 139 K N -1.615 118.632 120.400 -0.255 0.000 2.063 139 K HA -0.286 4.036 4.320 0.003 0.000 0.208 139 K C 2.328 178.892 176.600 -0.060 0.000 1.048 139 K CA 1.961 58.179 56.287 -0.115 0.000 0.928 139 K CB -0.405 32.062 32.500 -0.056 0.000 0.713 139 K HN 0.341 nan 8.250 nan 0.000 0.442 140 Y N 1.293 121.447 120.300 -0.242 0.000 2.163 140 Y HA -0.157 4.395 4.550 0.003 0.000 0.288 140 Y C 1.878 177.709 175.900 -0.115 0.000 1.136 140 Y CA 1.668 59.647 58.100 -0.202 0.000 1.147 140 Y CB -0.176 37.962 38.460 -0.537 0.000 0.987 140 Y HN -0.005 nan 8.280 nan 0.000 0.509 141 I N -0.145 120.392 120.570 -0.055 0.000 2.127 141 I HA -0.403 3.769 4.170 0.003 0.000 0.241 141 I C 2.292 178.423 176.117 0.023 0.000 1.075 141 I CA 2.076 63.352 61.300 -0.040 0.000 1.334 141 I CB -0.712 37.294 38.000 0.011 0.000 1.040 141 I HN 0.352 nan 8.210 nan 0.000 0.405 142 H N -0.087 118.948 119.070 -0.058 0.000 2.456 142 H HA -0.123 4.435 4.556 0.003 0.000 0.296 142 H C 2.444 177.741 175.328 -0.051 0.000 1.079 142 H CA 1.140 57.167 56.048 -0.035 0.000 1.322 142 H CB -0.001 29.758 29.762 -0.006 0.000 1.388 142 H HN 0.414 nan 8.280 nan 0.000 0.538 143 S N 0.492 116.212 115.700 0.032 0.000 2.481 143 S HA 0.023 4.494 4.470 0.003 0.000 0.231 143 S C 1.950 176.521 174.600 -0.048 0.000 0.996 143 S CA 0.497 58.688 58.200 -0.015 0.000 0.942 143 S CB 0.154 63.327 63.200 -0.046 0.000 0.768 143 S HN 0.402 nan 8.310 nan 0.000 0.520 144 A N 0.757 123.523 122.820 -0.089 0.000 2.345 144 A HA 0.378 4.700 4.320 0.003 0.000 0.225 144 A C 0.656 178.247 177.584 0.012 0.000 1.243 144 A CA 0.359 52.365 52.037 -0.052 0.000 0.875 144 A CB -0.595 18.330 19.000 -0.125 0.000 0.929 144 A HN 0.438 nan 8.150 nan 0.000 0.502 145 D N -1.053 119.358 120.400 0.017 0.000 2.800 145 D HA -0.139 4.502 4.640 0.003 0.000 0.232 145 D C -0.439 175.884 176.300 0.038 0.000 1.137 145 D CA 0.791 54.805 54.000 0.024 0.000 0.718 145 D CB -1.583 39.233 40.800 0.027 0.000 1.084 145 D HN 0.524 nan 8.370 nan 0.000 0.432 146 I N 0.527 121.117 120.570 0.032 0.000 2.493 146 I HA 0.437 4.608 4.170 0.003 0.000 0.298 146 I C 0.708 176.877 176.117 0.086 0.000 0.998 146 I CA -1.054 60.263 61.300 0.029 0.000 1.137 146 I CB 1.619 39.578 38.000 -0.068 0.000 1.310 146 I HN -0.071 nan 8.210 nan 0.000 0.445 147 I N 4.461 125.078 120.570 0.079 0.000 2.404 147 I HA 0.201 4.373 4.170 0.003 0.000 0.293 147 I C 1.138 177.342 176.117 0.145 0.000 0.992 147 I CA -0.602 60.776 61.300 0.130 0.000 1.149 147 I CB 1.685 39.756 38.000 0.118 0.000 1.315 147 I HN 0.673 nan 8.210 nan 0.000 0.446 148 H N 6.493 125.645 119.070 0.138 0.000 2.299 148 H HA -0.024 4.534 4.556 0.003 0.000 0.302 148 H C 1.238 176.606 175.328 0.067 0.000 1.078 148 H CA 2.105 58.200 56.048 0.079 0.000 1.323 148 H CB 0.426 30.224 29.762 0.060 0.000 1.381 148 H HN 0.647 nan 8.280 nan 0.000 0.498 149 R N -1.027 119.648 120.500 0.292 0.000 3.769 149 R HA -0.190 4.152 4.340 0.003 0.000 0.443 149 R C -0.389 176.031 176.300 0.200 0.000 0.647 149 R CA 1.467 57.677 56.100 0.183 0.000 1.563 149 R CB -1.403 28.981 30.300 0.139 0.000 2.174 149 R HN 0.377 nan 8.270 nan 0.000 0.403 150 D N 0.259 120.896 120.400 0.394 0.000 2.997 150 D HA 0.200 4.842 4.640 0.003 0.000 0.362 150 D C -1.222 175.094 176.300 0.028 0.000 1.298 150 D CA -0.358 53.770 54.000 0.212 0.000 0.756 150 D CB 0.411 41.320 40.800 0.181 0.000 1.216 150 D HN 0.035 nan 8.370 nan 0.000 0.496 151 L N 2.138 123.244 121.223 -0.194 0.000 2.410 151 L HA 0.403 4.745 4.340 0.003 0.000 0.273 151 L C -0.105 176.607 176.870 -0.263 0.000 1.152 151 L CA 0.664 55.207 54.840 -0.496 0.000 0.855 151 L CB 0.101 41.901 42.059 -0.432 0.000 1.129 151 L HN 0.249 nan 8.230 nan 0.000 0.463 152 K N 2.913 123.096 120.400 -0.361 0.000 2.625 152 K HA 0.397 4.719 4.320 0.003 0.000 0.284 152 K C -2.866 173.463 176.600 -0.451 0.000 0.984 152 K CA -1.380 54.570 56.287 -0.561 0.000 0.865 152 K CB 0.915 33.151 32.500 -0.439 0.000 1.468 152 K HN 0.077 nan 8.250 nan 0.000 0.407 153 P HA -0.239 nan 4.420 nan 0.000 0.216 153 P C 1.277 178.477 177.300 -0.168 0.000 1.150 153 P CA 2.059 64.995 63.100 -0.273 0.000 0.843 153 P CB 0.083 31.659 31.700 -0.206 0.000 0.787 154 S N -1.587 114.022 115.700 -0.151 0.000 2.474 154 S HA -0.114 4.358 4.470 0.003 0.000 0.235 154 S C 1.442 176.000 174.600 -0.069 0.000 0.997 154 S CA 1.105 59.255 58.200 -0.084 0.000 0.949 154 S CB -1.438 61.726 63.200 -0.061 0.000 0.766 154 S HN 0.238 nan 8.310 nan 0.000 0.517 155 N N 0.522 119.166 118.700 -0.093 0.000 2.314 155 N HA 0.336 5.078 4.740 0.003 0.000 0.200 155 N C -0.993 174.477 175.510 -0.068 0.000 1.135 155 N CA -0.035 52.983 53.050 -0.053 0.000 0.835 155 N CB 0.165 38.627 38.487 -0.041 0.000 0.989 155 N HN 0.376 nan 8.380 nan 0.000 0.478 156 L N 1.075 122.244 121.223 -0.090 0.000 2.388 156 L HA 0.548 4.890 4.340 0.003 0.000 0.267 156 L C -0.522 176.308 176.870 -0.067 0.000 0.995 156 L CA -0.803 53.983 54.840 -0.090 0.000 0.864 156 L CB 1.544 43.528 42.059 -0.125 0.000 1.216 156 L HN -0.076 nan 8.230 nan 0.000 0.430 157 A N 3.840 126.630 122.820 -0.049 0.000 2.328 157 A HA 0.789 5.110 4.320 0.003 0.000 0.284 157 A C -0.333 177.222 177.584 -0.048 0.000 1.160 157 A CA -0.344 51.671 52.037 -0.036 0.000 0.818 157 A CB 0.818 19.809 19.000 -0.016 0.000 1.087 157 A HN 0.413 nan 8.150 nan 0.000 0.504 158 V N 3.721 123.609 119.914 -0.043 0.000 2.686 158 V HA 0.364 4.486 4.120 0.003 0.000 0.306 158 V C -0.354 175.722 176.094 -0.030 0.000 1.065 158 V CA -1.042 61.230 62.300 -0.047 0.000 0.894 158 V CB 1.720 33.510 31.823 -0.055 0.000 1.004 158 V HN 1.093 nan 8.190 nan 0.000 0.424 159 N N 2.609 121.296 118.700 -0.022 0.000 2.538 159 N HA 0.222 4.964 4.740 0.003 0.000 0.292 159 N C 1.046 176.556 175.510 -0.001 0.000 1.262 159 N CA -0.227 52.815 53.050 -0.013 0.000 0.976 159 N CB 0.398 38.874 38.487 -0.019 0.000 1.161 159 N HN 0.793 nan 8.380 nan 0.000 0.598 160 E N -1.458 118.742 120.200 0.000 0.000 2.219 160 E HA -0.234 4.118 4.350 0.003 0.000 0.198 160 E C -0.339 176.272 176.600 0.017 0.000 0.998 160 E CA 1.587 57.989 56.400 0.004 0.000 0.818 160 E CB -0.343 29.359 29.700 0.003 0.000 0.741 160 E HN 0.519 nan 8.360 nan 0.000 0.477 161 D N -0.368 120.057 120.400 0.041 0.000 2.342 161 D HA 0.118 4.760 4.640 0.003 0.000 0.221 161 D C -0.190 176.208 176.300 0.164 0.000 1.101 161 D CA -0.055 53.993 54.000 0.080 0.000 0.837 161 D CB 0.048 40.900 40.800 0.087 0.000 0.938 161 D HN 0.214 nan 8.370 nan 0.000 0.508 162 C N 1.543 120.907 119.300 0.106 0.000 4.331 162 C HA -0.192 4.269 4.460 0.003 0.000 0.293 162 C C 0.570 175.644 174.990 0.140 0.000 1.436 162 C CA 0.046 59.133 59.018 0.114 0.000 1.993 162 C CB -2.204 25.586 27.740 0.084 0.000 1.266 162 C HN 0.361 nan 8.230 nan 0.000 0.795 163 E N -0.289 119.988 120.200 0.129 0.000 2.360 163 E HA 0.457 4.809 4.350 0.003 0.000 0.269 163 E C -0.004 176.542 176.600 -0.090 0.000 1.022 163 E CA 0.002 56.410 56.400 0.014 0.000 0.887 163 E CB 0.928 30.676 29.700 0.079 0.000 0.990 163 E HN 0.612 nan 8.360 nan 0.000 0.426 164 L N 2.484 123.606 121.223 -0.168 0.000 2.362 164 L HA 0.493 4.835 4.340 0.003 0.000 0.271 164 L C -1.231 175.577 176.870 -0.104 0.000 1.002 164 L CA -0.645 54.106 54.840 -0.149 0.000 0.818 164 L CB 1.224 43.149 42.059 -0.224 0.000 1.298 164 L HN 0.376 nan 8.230 nan 0.000 0.420 165 K N 5.531 125.889 120.400 -0.070 0.000 2.397 165 K HA 0.499 4.821 4.320 0.003 0.000 0.253 165 K C -1.223 175.352 176.600 -0.041 0.000 0.932 165 K CA -0.647 55.616 56.287 -0.040 0.000 0.795 165 K CB 2.494 34.992 32.500 -0.004 0.000 1.159 165 K HN 0.543 nan 8.250 nan 0.000 0.424 166 I N 4.336 124.885 120.570 -0.035 0.000 2.396 166 I HA 0.090 4.262 4.170 0.003 0.000 0.289 166 I C -0.220 175.921 176.117 0.040 0.000 1.056 166 I CA -0.469 60.825 61.300 -0.009 0.000 1.365 166 I CB 0.317 38.318 38.000 0.002 0.000 1.407 166 I HN 0.271 nan 8.210 nan 0.000 0.509 167 L N 6.189 127.449 121.223 0.063 0.000 2.379 167 L HA 0.350 4.692 4.340 0.003 0.000 0.269 167 L C 0.564 177.515 176.870 0.134 0.000 1.084 167 L CA 0.002 54.883 54.840 0.069 0.000 0.802 167 L CB 0.557 42.639 42.059 0.039 0.000 1.175 167 L HN 0.564 nan 8.230 nan 0.000 0.448 168 D N 0.064 120.471 120.400 0.012 0.000 3.076 168 D HA -0.173 4.469 4.640 0.003 0.000 0.218 168 D C 0.218 176.299 176.300 -0.366 0.000 1.156 168 D CA 1.128 55.070 54.000 -0.096 0.000 0.921 168 D CB -1.057 39.722 40.800 -0.034 0.000 1.113 168 D HN 0.729 nan 8.370 nan 0.000 0.418 169 A N -0.184 122.440 122.820 -0.328 0.000 2.566 169 A HA 0.417 4.739 4.320 0.003 0.000 0.245 169 A C 1.826 179.214 177.584 -0.327 0.000 1.056 169 A CA 1.568 53.322 52.037 -0.471 0.000 0.757 169 A CB 0.012 18.958 19.000 -0.089 0.000 0.979 169 A HN 1.210 nan 8.150 nan 0.000 0.508 170 G N 1.044 109.652 108.800 -0.320 0.000 2.176 170 G HA2 -0.218 3.744 3.960 0.003 0.000 0.253 170 G HA3 -0.218 3.744 3.960 0.003 0.000 0.253 170 G C 0.656 175.501 174.900 -0.091 0.000 0.979 170 G CA 0.637 45.659 45.100 -0.130 0.000 0.641 170 G HN 1.218 nan 8.290 nan 0.000 0.530 171 L N 0.938 122.071 121.223 -0.150 0.000 2.084 171 L HA 0.770 5.111 4.340 0.003 0.000 0.202 171 L C 2.276 179.111 176.870 -0.057 0.000 1.074 171 L CA 2.307 57.093 54.840 -0.090 0.000 0.757 171 L CB -0.931 41.062 42.059 -0.110 0.000 0.918 171 L HN 0.724 nan 8.230 nan 0.000 0.444 186 R N -0.043 120.357 120.500 -0.165 0.000 2.393 186 R HA 0.121 4.463 4.340 0.003 0.000 0.244 186 R C 0.328 176.722 176.300 0.157 0.000 0.920 186 R CA -0.328 55.785 56.100 0.023 0.000 1.076 186 R CB -0.283 30.024 30.300 0.011 0.000 1.119 186 R HN 0.671 nan 8.270 nan 0.000 0.524 187 W N 0.858 122.142 121.300 -0.027 0.000 2.387 187 W HA -0.073 4.588 4.660 0.003 0.000 0.272 187 W C 0.536 176.822 176.519 -0.389 0.000 1.224 187 W CA 0.466 57.649 57.345 -0.269 0.000 1.210 187 W CB -0.624 28.521 29.460 -0.524 0.000 1.125 187 W HN 0.183 nan 8.180 nan 0.000 0.572 188 Y N -0.829 119.681 120.300 0.350 0.000 2.531 188 Y HA 0.286 4.838 4.550 0.003 0.000 0.249 188 Y C 1.016 177.118 175.900 0.337 0.000 1.168 188 Y CA -0.687 57.597 58.100 0.307 0.000 1.226 188 Y CB -0.326 38.238 38.460 0.173 0.000 1.177 188 Y HN -0.373 nan 8.280 nan 0.000 0.527 189 R N 1.375 122.066 120.500 0.319 0.000 2.390 189 R HA 0.567 4.909 4.340 0.003 0.000 0.291 189 R C 0.217 176.490 176.300 -0.045 0.000 1.070 189 R CA -0.359 55.819 56.100 0.130 0.000 1.014 189 R CB 0.921 31.227 30.300 0.009 0.000 1.007 189 R HN 0.156 nan 8.270 nan 0.000 0.466 190 A N 5.036 127.716 122.820 -0.233 0.000 2.462 190 A HA 0.178 4.499 4.320 0.003 0.000 0.243 190 A C -1.314 175.834 177.584 -0.727 0.000 1.076 190 A CA -1.275 50.293 52.037 -0.781 0.000 0.773 190 A CB 0.055 18.785 19.000 -0.451 0.000 1.010 190 A HN 0.519 nan 8.150 nan 0.000 0.493 191 P HA -0.257 nan 4.420 nan 0.000 0.216 191 P C 1.176 178.181 177.300 -0.491 0.000 1.150 191 P CA 1.849 64.548 63.100 -0.668 0.000 0.843 191 P CB 0.006 31.247 31.700 -0.765 0.000 0.787 192 E N 0.396 120.225 120.200 -0.618 0.000 2.110 192 E HA -0.153 4.199 4.350 0.003 0.000 0.193 192 E C 2.160 178.651 176.600 -0.180 0.000 0.988 192 E CA 1.137 57.166 56.400 -0.618 0.000 0.804 192 E CB -1.254 27.920 29.700 -0.877 0.000 0.745 192 E HN 0.296 nan 8.360 nan 0.000 0.458 193 I N 0.387 120.791 120.570 -0.278 0.000 2.353 193 I HA -0.192 3.980 4.170 0.003 0.000 0.248 193 I C 2.696 178.803 176.117 -0.016 0.000 1.119 193 I CA 0.889 62.088 61.300 -0.168 0.000 1.417 193 I CB -0.186 37.619 38.000 -0.325 0.000 1.078 193 I HN 0.048 nan 8.210 nan 0.000 0.421 194 M N 0.024 119.574 119.600 -0.084 0.000 2.213 194 M HA -0.124 4.358 4.480 0.003 0.000 0.263 194 M C 1.119 177.522 176.300 0.172 0.000 1.062 194 M CA 1.561 56.849 55.300 -0.021 0.000 1.105 194 M CB 0.084 32.552 32.600 -0.220 0.000 1.385 194 M HN 0.041 nan 8.290 nan 0.000 0.417 195 L N -0.033 121.285 121.223 0.158 0.000 2.791 195 L HA 0.219 4.561 4.340 0.003 0.000 0.239 195 L C 1.015 178.052 176.870 0.277 0.000 1.203 195 L CA 0.416 55.415 54.840 0.265 0.000 1.002 195 L CB -1.933 40.362 42.059 0.393 0.000 1.295 195 L HN 0.537 nan 8.230 nan 0.000 0.504 196 N N -0.788 118.050 118.700 0.229 0.000 3.371 196 N HA -0.315 4.427 4.740 0.003 0.000 0.225 196 N C -0.152 175.552 175.510 0.323 0.000 0.158 196 N CA 1.559 54.732 53.050 0.206 0.000 3.732 196 N CB -0.839 37.710 38.487 0.104 0.000 1.091 196 N HN 0.301 nan 8.380 nan 0.000 0.250 197 W N 1.511 122.817 121.300 0.009 0.000 3.080 197 W HA -0.198 4.464 4.660 0.002 0.000 0.450 197 W C -0.444 176.022 176.519 -0.088 0.000 1.857 197 W CA 0.275 57.605 57.345 -0.026 0.000 0.459 197 W CB -0.620 28.855 29.460 0.024 0.000 2.859 197 W HN 0.276 nan 8.180 nan 0.000 0.417 198 M N 6.937 126.390 119.600 -0.245 0.000 2.303 198 M HA -0.040 4.442 4.480 0.003 0.000 0.350 198 M C 0.748 176.667 176.300 -0.635 0.000 1.518 198 M CA 0.855 55.929 55.300 -0.376 0.000 1.070 198 M CB -1.317 30.996 32.600 -0.478 0.000 1.910 198 M HN 0.398 nan 8.290 nan 0.000 0.458 199 H N 1.341 120.393 119.070 -0.030 0.000 3.644 199 H HA -0.202 4.356 4.556 0.003 0.000 0.263 199 H C -1.826 173.479 175.328 -0.038 0.000 0.667 199 H CA 0.787 56.725 56.048 -0.183 0.000 0.774 199 H CB -2.021 27.675 29.762 -0.110 0.000 1.327 199 H HN 0.692 nan 8.280 nan 0.000 0.294 200 Y N 0.959 121.386 120.300 0.212 0.000 2.669 200 Y HA 0.728 5.279 4.550 0.003 0.000 0.335 200 Y C -0.178 175.769 175.900 0.079 0.000 1.116 200 Y CA -0.940 57.237 58.100 0.128 0.000 1.081 200 Y CB 1.222 39.700 38.460 0.030 0.000 1.297 200 Y HN 1.015 nan 8.280 nan 0.000 0.484 201 N N -1.086 117.804 118.700 0.317 0.000 2.966 201 N HA 0.205 4.947 4.740 0.003 0.000 0.314 201 N C -0.023 175.547 175.510 0.100 0.000 1.397 201 N CA -0.866 52.276 53.050 0.153 0.000 0.776 201 N CB 0.614 39.144 38.487 0.071 0.000 1.576 201 N HN 0.857 nan 8.380 nan 0.000 0.592 202 Q N -0.827 118.936 119.800 -0.061 0.000 2.291 202 Q HA -0.115 4.227 4.340 0.003 0.000 0.206 202 Q C 1.161 177.083 176.000 -0.130 0.000 0.976 202 Q CA 1.920 57.553 55.803 -0.284 0.000 0.875 202 Q CB -0.668 27.624 28.738 -0.744 0.000 0.927 202 Q HN 0.895 nan 8.270 nan 0.000 0.450 203 T N -1.052 113.494 114.554 -0.013 0.000 2.946 203 T HA -0.106 4.245 4.350 0.003 0.000 0.271 203 T C 1.975 176.736 174.700 0.103 0.000 1.104 203 T CA 1.112 63.254 62.100 0.070 0.000 1.114 203 T CB -0.693 68.214 68.868 0.064 0.000 0.867 203 T HN 0.293 nan 8.240 nan 0.000 0.513 204 V N -0.007 119.942 119.914 0.058 0.000 2.490 204 V HA -0.109 4.013 4.120 0.003 0.000 0.250 204 V C 2.151 178.332 176.094 0.145 0.000 1.061 204 V CA 1.859 64.181 62.300 0.037 0.000 1.064 204 V CB -0.819 30.919 31.823 -0.141 0.000 0.670 204 V HN 0.250 nan 8.190 nan 0.000 0.461 205 D N 0.806 121.308 120.400 0.170 0.000 2.144 205 D HA -0.081 4.561 4.640 0.003 0.000 0.199 205 D C 2.196 178.602 176.300 0.176 0.000 0.984 205 D CA 1.454 55.575 54.000 0.202 0.000 0.834 205 D CB -0.138 40.858 40.800 0.328 0.000 0.955 205 D HN 0.417 nan 8.370 nan 0.000 0.465 206 I N 0.333 121.020 120.570 0.195 0.000 2.315 206 I HA -0.205 3.967 4.170 0.003 0.000 0.248 206 I C 2.360 178.564 176.117 0.145 0.000 1.117 206 I CA 0.608 61.994 61.300 0.144 0.000 1.404 206 I CB -0.932 37.153 38.000 0.142 0.000 1.071 206 I HN 0.276 nan 8.210 nan 0.000 0.419 207 W N 2.289 123.620 121.300 0.051 0.000 2.335 207 W HA -0.257 4.404 4.660 0.003 0.000 0.311 207 W C 2.556 179.133 176.519 0.097 0.000 1.213 207 W CA 2.013 59.397 57.345 0.065 0.000 1.274 207 W CB -0.339 29.139 29.460 0.029 0.000 1.148 207 W HN 0.108 nan 8.180 nan 0.000 0.498 208 S N 0.913 116.782 115.700 0.281 0.000 2.359 208 S HA -0.222 4.250 4.470 0.003 0.000 0.224 208 S C 1.869 176.516 174.600 0.077 0.000 1.035 208 S CA 2.010 60.338 58.200 0.213 0.000 1.018 208 S CB -0.973 62.331 63.200 0.173 0.000 0.876 208 S HN 0.151 nan 8.310 nan 0.000 0.448 209 V N 1.954 121.880 119.914 0.020 0.000 2.282 209 V HA -0.227 3.895 4.120 0.003 0.000 0.249 209 V C 2.675 178.731 176.094 -0.063 0.000 1.057 209 V CA 2.039 64.323 62.300 -0.025 0.000 1.032 209 V CB -1.734 30.075 31.823 -0.023 0.000 0.645 209 V HN 0.601 nan 8.190 nan 0.000 0.447 210 G N -1.040 107.681 108.800 -0.132 0.000 2.476 210 G HA2 -0.302 3.660 3.960 0.003 0.000 0.218 210 G HA3 -0.302 3.660 3.960 0.003 0.000 0.218 210 G C 1.741 176.491 174.900 -0.250 0.000 1.164 210 G CA 1.439 46.397 45.100 -0.236 0.000 0.768 210 G HN 0.547 nan 8.290 nan 0.000 0.560 211 C N 0.337 119.503 119.300 -0.225 0.000 2.413 211 C HA -0.008 4.454 4.460 0.003 0.000 0.276 211 C C 2.865 177.891 174.990 0.060 0.000 1.236 211 C CA 0.665 59.618 59.018 -0.108 0.000 1.735 211 C CB -1.088 26.695 27.740 0.071 0.000 2.031 211 C HN 0.483 nan 8.230 nan 0.000 0.474 212 I N 0.448 121.101 120.570 0.138 0.000 2.142 212 I HA -0.302 3.870 4.170 0.003 0.000 0.240 212 I C 2.670 178.796 176.117 0.014 0.000 1.078 212 I CA 1.953 63.309 61.300 0.094 0.000 1.343 212 I CB -0.494 37.496 38.000 -0.017 0.000 1.046 212 I HN 0.373 nan 8.210 nan 0.000 0.405 213 M N 0.782 120.358 119.600 -0.040 0.000 2.086 213 M HA -0.226 4.256 4.480 0.003 0.000 0.261 213 M C 2.463 178.691 176.300 -0.120 0.000 1.067 213 M CA 2.237 57.498 55.300 -0.064 0.000 1.116 213 M CB -0.174 32.371 32.600 -0.092 0.000 1.348 213 M HN 0.264 nan 8.290 nan 0.000 0.407 214 A N 0.284 122.987 122.820 -0.194 0.000 1.903 214 A HA -0.302 4.020 4.320 0.003 0.000 0.219 214 A C 1.990 179.558 177.584 -0.026 0.000 1.191 214 A CA 2.351 54.283 52.037 -0.175 0.000 0.638 214 A CB -1.153 17.764 19.000 -0.139 0.000 0.823 214 A HN 0.771 nan 8.150 nan 0.000 0.451 215 E N -0.229 119.958 120.200 -0.022 0.000 2.150 215 E HA -0.113 4.239 4.350 0.003 0.000 0.193 215 E C 1.865 178.482 176.600 0.028 0.000 0.985 215 E CA 0.862 57.269 56.400 0.011 0.000 0.814 215 E CB -0.208 29.530 29.700 0.064 0.000 0.752 215 E HN 0.646 nan 8.360 nan 0.000 0.466 216 L N 0.552 121.792 121.223 0.027 0.000 2.201 216 L HA -0.134 4.208 4.340 0.003 0.000 0.212 216 L C 2.410 179.310 176.870 0.049 0.000 1.105 216 L CA 0.542 55.409 54.840 0.044 0.000 0.775 216 L CB -0.289 41.801 42.059 0.053 0.000 0.913 216 L HN 0.264 nan 8.230 nan 0.000 0.440 217 L N -0.488 120.752 121.223 0.029 0.000 2.068 217 L HA -0.116 4.226 4.340 0.003 0.000 0.204 217 L C 2.663 179.564 176.870 0.052 0.000 1.076 217 L CA 1.811 56.674 54.840 0.038 0.000 0.753 217 L CB -0.576 41.483 42.059 0.001 0.000 0.910 217 L HN 0.365 nan 8.230 nan 0.000 0.439 218 T N -4.178 110.407 114.554 0.053 0.000 3.065 218 T HA 0.181 4.533 4.350 0.003 0.000 0.252 218 T C 1.570 176.273 174.700 0.005 0.000 1.099 218 T CA 0.481 62.597 62.100 0.028 0.000 1.063 218 T CB 0.459 69.329 68.868 0.004 0.000 0.948 218 T HN 0.455 nan 8.240 nan 0.000 0.506 219 G N 1.938 110.747 108.800 0.015 0.000 2.196 219 G HA2 -0.303 3.659 3.960 0.003 0.000 0.268 219 G HA3 -0.303 3.659 3.960 0.003 0.000 0.268 219 G C 0.198 175.093 174.900 -0.009 0.000 0.975 219 G CA 0.340 45.447 45.100 0.011 0.000 0.648 219 G HN 0.703 nan 8.290 nan 0.000 0.538 220 R N 0.283 120.760 120.500 -0.039 0.000 2.664 220 R HA 0.524 4.865 4.340 0.003 0.000 0.286 220 R C -0.135 176.096 176.300 -0.116 0.000 0.967 220 R CA -0.436 55.614 56.100 -0.083 0.000 0.933 220 R CB 0.964 31.192 30.300 -0.119 0.000 1.146 220 R HN 0.121 nan 8.270 nan 0.000 0.468 221 T N 3.390 117.845 114.554 -0.165 0.000 2.831 221 T HA -0.038 4.314 4.350 0.003 0.000 0.291 221 T C 1.651 176.138 174.700 -0.355 0.000 0.981 221 T CA 0.030 61.975 62.100 -0.259 0.000 1.174 221 T CB 0.443 69.006 68.868 -0.507 0.000 0.929 221 T HN 0.414 nan 8.240 nan 0.000 0.532 222 L N 2.596 123.580 121.223 -0.398 0.000 1.989 222 L HA 0.005 4.347 4.340 0.003 0.000 0.211 222 L C 0.390 176.822 176.870 -0.729 0.000 1.071 222 L CA 1.860 56.313 54.840 -0.646 0.000 0.749 222 L CB -0.004 41.521 42.059 -0.890 0.000 0.890 222 L HN 0.675 nan 8.230 nan 0.000 0.431 223 F N 0.358 120.128 119.950 -0.300 0.000 2.531 223 F HA 0.290 4.819 4.527 0.003 0.000 0.333 223 F C -1.988 173.516 175.800 -0.493 0.000 1.292 223 F CA -1.724 56.111 58.000 -0.274 0.000 1.184 223 F CB 0.515 39.447 39.000 -0.113 0.000 1.426 223 F HN 0.011 nan 8.300 nan 0.000 0.559 224 P HA 0.088 nan 4.420 nan 0.000 0.237 224 P C 0.559 177.565 177.300 -0.490 0.000 1.788 224 P CA 0.342 62.746 63.100 -1.161 0.000 1.061 224 P CB 0.213 31.344 31.700 -0.949 0.000 1.967 225 G N 1.464 110.178 108.800 -0.143 0.000 2.527 225 G HA2 0.230 4.192 3.960 0.003 0.000 0.248 225 G HA3 0.230 4.192 3.960 0.003 0.000 0.248 225 G C 1.194 176.241 174.900 0.245 0.000 1.231 225 G CA -0.164 44.994 45.100 0.096 0.000 0.838 225 G HN 0.328 nan 8.290 nan 0.000 0.570 226 T N -1.844 112.803 114.554 0.156 0.000 2.978 226 T HA 0.112 4.464 4.350 0.003 0.000 0.262 226 T C 0.577 175.374 174.700 0.162 0.000 1.063 226 T CA 1.357 63.555 62.100 0.163 0.000 1.140 226 T CB -0.161 68.767 68.868 0.100 0.000 0.886 226 T HN 0.682 nan 8.240 nan 0.000 0.470 227 D N -1.659 118.830 120.400 0.148 0.000 3.103 227 D HA 0.206 4.847 4.640 0.003 0.000 0.337 227 D C 0.741 177.137 176.300 0.161 0.000 1.356 227 D CA -0.811 53.281 54.000 0.154 0.000 0.951 227 D CB -0.072 40.805 40.800 0.129 0.000 1.438 227 D HN -0.072 nan 8.370 nan 0.000 0.562 228 H N -0.576 118.534 119.070 0.066 0.000 2.333 228 H HA 0.115 4.673 4.556 0.003 0.000 0.302 228 H C 1.793 177.154 175.328 0.055 0.000 1.075 228 H CA 1.480 57.564 56.048 0.059 0.000 1.348 228 H CB 0.252 30.044 29.762 0.050 0.000 1.393 228 H HN 0.276 nan 8.280 nan 0.000 0.509 229 I N 0.297 120.972 120.570 0.175 0.000 2.252 229 I HA -0.224 3.948 4.170 0.003 0.000 0.245 229 I C 2.294 178.436 176.117 0.042 0.000 1.102 229 I CA 1.368 62.734 61.300 0.111 0.000 1.385 229 I CB -0.360 37.712 38.000 0.120 0.000 1.064 229 I HN 0.171 nan 8.210 nan 0.000 0.414 230 D N 0.795 121.225 120.400 0.050 0.000 2.149 230 D HA -0.275 4.367 4.640 0.003 0.000 0.198 230 D C 2.116 178.418 176.300 0.003 0.000 0.990 230 D CA 1.449 55.465 54.000 0.028 0.000 0.839 230 D CB 0.058 40.887 40.800 0.049 0.000 0.948 230 D HN 0.185 nan 8.370 nan 0.000 0.460 231 Q N -0.188 119.613 119.800 0.002 0.000 2.030 231 Q HA -0.123 4.219 4.340 0.003 0.000 0.204 231 Q C 2.157 178.077 176.000 -0.132 0.000 0.986 231 Q CA 1.362 57.142 55.803 -0.039 0.000 0.843 231 Q CB -0.663 28.044 28.738 -0.052 0.000 0.904 231 Q HN 0.422 nan 8.270 nan 0.000 0.420 232 L N 0.402 121.546 121.223 -0.131 0.000 2.042 232 L HA -0.218 4.123 4.340 0.003 0.000 0.210 232 L C 2.046 178.829 176.870 -0.145 0.000 1.076 232 L CA 1.868 56.614 54.840 -0.158 0.000 0.749 232 L CB -0.298 41.705 42.059 -0.094 0.000 0.893 232 L HN 0.166 nan 8.230 nan 0.000 0.432 233 K N -0.658 119.686 120.400 -0.092 0.000 2.032 233 K HA -0.200 4.122 4.320 0.003 0.000 0.209 233 K C 2.038 178.596 176.600 -0.070 0.000 1.048 233 K CA 1.760 58.002 56.287 -0.074 0.000 0.927 233 K CB -0.438 32.036 32.500 -0.043 0.000 0.712 233 K HN 0.346 nan 8.250 nan 0.000 0.441 234 L N 0.768 121.953 121.223 -0.064 0.000 2.079 234 L HA -0.209 4.133 4.340 0.003 0.000 0.210 234 L C 2.414 179.232 176.870 -0.087 0.000 1.081 234 L CA 1.156 55.992 54.840 -0.006 0.000 0.752 234 L CB -0.488 41.620 42.059 0.082 0.000 0.896 234 L HN 0.205 nan 8.230 nan 0.000 0.433 235 I N -0.305 120.025 120.570 -0.399 0.000 2.202 235 I HA -0.285 3.886 4.170 0.003 0.000 0.242 235 I C 2.414 178.432 176.117 -0.164 0.000 1.091 235 I CA 1.227 62.129 61.300 -0.664 0.000 1.368 235 I CB -0.149 37.488 38.000 -0.604 0.000 1.058 235 I HN 0.193 nan 8.210 nan 0.000 0.410 236 L N 0.106 121.257 121.223 -0.120 0.000 2.131 236 L HA -0.200 4.142 4.340 0.003 0.000 0.210 236 L C 2.673 179.553 176.870 0.017 0.000 1.092 236 L CA 1.232 56.050 54.840 -0.037 0.000 0.759 236 L CB -0.595 41.427 42.059 -0.062 0.000 0.903 236 L HN 0.179 nan 8.230 nan 0.000 0.435 237 R N -0.394 120.117 120.500 0.019 0.000 2.081 237 R HA -0.180 4.162 4.340 0.003 0.000 0.235 237 R C 2.203 178.556 176.300 0.087 0.000 1.131 237 R CA 1.279 57.405 56.100 0.043 0.000 0.960 237 R CB -0.348 29.970 30.300 0.029 0.000 0.856 237 R HN 0.187 nan 8.270 nan 0.000 0.436 238 L N 0.374 121.690 121.223 0.154 0.000 2.007 238 L HA -0.110 4.232 4.340 0.003 0.000 0.205 238 L C 2.021 179.055 176.870 0.274 0.000 1.073 238 L CA 1.627 56.587 54.840 0.201 0.000 0.744 238 L CB -0.215 42.022 42.059 0.296 0.000 0.898 238 L HN 0.078 nan 8.230 nan 0.000 0.435 239 V N -2.560 117.524 119.914 0.283 0.000 3.506 239 V HA 0.547 4.669 4.120 0.003 0.000 0.263 239 V C 0.962 177.159 176.094 0.172 0.000 1.203 239 V CA 0.130 62.614 62.300 0.307 0.000 1.133 239 V CB -1.200 30.835 31.823 0.353 0.000 0.802 239 V HN 0.689 nan 8.190 nan 0.000 0.459 240 G N 1.134 110.004 108.800 0.116 0.000 2.692 240 G HA2 -0.024 3.938 3.960 0.003 0.000 0.686 240 G HA3 -0.024 3.938 3.960 0.003 0.000 0.686 240 G C -0.196 174.728 174.900 0.040 0.000 1.243 240 G CA -0.224 44.916 45.100 0.067 0.000 0.782 240 G HN 1.475 nan 8.290 nan 0.000 0.625 241 T N 0.375 114.940 114.554 0.019 0.000 2.937 241 T HA 0.490 4.842 4.350 0.003 0.000 0.316 241 T C -1.611 173.098 174.700 0.016 0.000 1.079 241 T CA -0.193 61.911 62.100 0.005 0.000 1.131 241 T CB 0.740 69.606 68.868 -0.003 0.000 1.000 241 T HN 0.575 nan 8.240 nan 0.000 0.549 242 P HA 0.242 nan 4.420 nan 0.000 0.263 242 P C 0.646 177.962 177.300 0.027 0.000 1.175 242 P CA 0.078 63.192 63.100 0.024 0.000 0.761 242 P CB 0.034 31.754 31.700 0.033 0.000 0.794 243 G N 1.341 110.158 108.800 0.028 0.000 2.580 243 G HA2 0.371 4.333 3.960 0.003 0.000 0.278 243 G HA3 0.371 4.333 3.960 0.003 0.000 0.278 243 G C 1.074 175.991 174.900 0.030 0.000 1.212 243 G CA -0.056 45.059 45.100 0.026 0.000 0.939 243 G HN 0.487 nan 8.290 nan 0.000 0.513 244 A N -0.579 122.256 122.820 0.026 0.000 1.972 244 A HA -0.025 4.297 4.320 0.003 0.000 0.219 244 A C 2.096 179.699 177.584 0.032 0.000 1.169 244 A CA 2.151 54.204 52.037 0.027 0.000 0.635 244 A CB -0.398 18.615 19.000 0.022 0.000 0.810 244 A HN 0.638 nan 8.150 nan 0.000 0.446 245 E N -0.314 119.905 120.200 0.031 0.000 2.110 245 E HA -0.155 4.197 4.350 0.003 0.000 0.193 245 E C 1.733 178.360 176.600 0.045 0.000 0.988 245 E CA 1.201 57.621 56.400 0.034 0.000 0.804 245 E CB -0.315 29.403 29.700 0.030 0.000 0.745 245 E HN 0.451 nan 8.360 nan 0.000 0.458 246 L N -0.106 121.145 121.223 0.048 0.000 2.049 246 L HA 0.027 4.369 4.340 0.003 0.000 0.203 246 L C 2.107 179.027 176.870 0.084 0.000 1.074 246 L CA 1.439 56.317 54.840 0.063 0.000 0.749 246 L CB -0.695 41.395 42.059 0.052 0.000 0.907 246 L HN 0.231 nan 8.230 nan 0.000 0.439 247 L N -0.198 121.068 121.223 0.072 0.000 2.051 247 L HA -0.323 4.019 4.340 0.003 0.000 0.214 247 L C 2.538 179.445 176.870 0.062 0.000 1.076 247 L CA 1.794 56.677 54.840 0.071 0.000 0.758 247 L CB -0.680 41.410 42.059 0.051 0.000 0.890 247 L HN 0.286 nan 8.230 nan 0.000 0.433 248 K N 0.073 120.505 120.400 0.053 0.000 2.218 248 K HA -0.210 4.112 4.320 0.003 0.000 0.205 248 K C 1.763 178.396 176.600 0.056 0.000 1.046 248 K CA 1.363 57.678 56.287 0.046 0.000 0.933 248 K CB -0.111 32.413 32.500 0.040 0.000 0.728 248 K HN 0.335 nan 8.250 nan 0.000 0.454 249 K N 0.229 120.676 120.400 0.079 0.000 2.404 249 K HA 0.103 4.425 4.320 0.003 0.000 0.194 249 K C -0.117 176.552 176.600 0.114 0.000 1.023 249 K CA 0.109 56.455 56.287 0.099 0.000 1.094 249 K CB 0.507 33.081 32.500 0.123 0.000 0.841 249 K HN -0.001 nan 8.250 nan 0.000 0.523 250 I N 1.196 121.824 120.570 0.096 0.000 2.297 250 I HA 0.036 4.208 4.170 0.003 0.000 0.291 250 I C 1.166 177.274 176.117 -0.014 0.000 1.033 250 I CA 0.223 61.560 61.300 0.063 0.000 1.253 250 I CB 1.081 39.136 38.000 0.091 0.000 1.396 250 I HN -0.045 nan 8.210 nan 0.000 0.476 251 S N 4.365 120.026 115.700 -0.065 0.000 2.478 251 S HA -0.016 4.456 4.470 0.003 0.000 0.222 251 S C 1.040 175.586 174.600 -0.089 0.000 1.008 251 S CA 0.174 58.339 58.200 -0.059 0.000 0.928 251 S CB 0.214 63.383 63.200 -0.052 0.000 0.781 251 S HN 0.718 nan 8.310 nan 0.000 0.518 252 S N 0.970 116.579 115.700 -0.152 0.000 2.499 252 S HA 0.254 4.726 4.470 0.003 0.000 0.275 252 S C 0.760 175.302 174.600 -0.097 0.000 1.257 252 S CA -0.294 57.815 58.200 -0.150 0.000 1.050 252 S CB 1.287 64.344 63.200 -0.239 0.000 0.937 252 S HN 0.530 nan 8.310 nan 0.000 0.490 253 E N 3.714 123.872 120.200 -0.068 0.000 2.106 253 E HA -0.124 4.228 4.350 0.003 0.000 0.192 253 E C 1.924 178.507 176.600 -0.028 0.000 0.984 253 E CA 1.670 58.047 56.400 -0.039 0.000 0.806 253 E CB -0.243 29.439 29.700 -0.030 0.000 0.750 253 E HN 0.861 nan 8.360 nan 0.000 0.458 254 S N 0.402 116.076 115.700 -0.043 0.000 2.357 254 S HA -0.034 4.438 4.470 0.003 0.000 0.221 254 S C 2.307 176.914 174.600 0.012 0.000 1.031 254 S CA 0.746 58.932 58.200 -0.023 0.000 0.982 254 S CB -0.489 62.678 63.200 -0.055 0.000 0.853 254 S HN 0.372 nan 8.310 nan 0.000 0.458 255 A N 2.309 125.111 122.820 -0.030 0.000 1.948 255 A HA -0.132 4.190 4.320 0.003 0.000 0.220 255 A C 2.333 179.965 177.584 0.080 0.000 1.177 255 A CA 1.745 53.795 52.037 0.023 0.000 0.636 255 A CB -0.821 18.097 19.000 -0.138 0.000 0.815 255 A HN 0.540 nan 8.150 nan 0.000 0.449 256 R N -0.156 120.362 120.500 0.030 0.000 2.127 256 R HA -0.200 4.142 4.340 0.003 0.000 0.238 256 R C 1.616 177.948 176.300 0.054 0.000 1.134 256 R CA 1.909 58.034 56.100 0.042 0.000 0.975 256 R CB -0.219 30.091 30.300 0.018 0.000 0.865 256 R HN 0.899 nan 8.270 nan 0.000 0.447 257 N N -2.149 116.591 118.700 0.065 0.000 2.414 257 N HA -0.133 4.609 4.740 0.003 0.000 0.177 257 N C 1.284 176.855 175.510 0.101 0.000 1.062 257 N CA 0.115 53.204 53.050 0.065 0.000 0.890 257 N CB -0.617 37.898 38.487 0.048 0.000 1.070 257 N HN 0.060 nan 8.380 nan 0.000 0.454 258 Y N 1.431 121.733 120.300 0.002 0.000 2.348 258 Y HA -0.133 4.419 4.550 0.003 0.000 0.285 258 Y C 1.284 177.195 175.900 0.019 0.000 1.173 258 Y CA 1.002 59.107 58.100 0.009 0.000 1.263 258 Y CB -0.044 38.421 38.460 0.009 0.000 0.974 258 Y HN 0.066 nan 8.280 nan 0.000 0.547 259 I N -0.451 120.133 120.570 0.023 0.000 2.405 259 I HA -0.198 3.974 4.170 0.003 0.000 0.236 259 I C 2.164 178.256 176.117 -0.041 0.000 1.071 259 I CA 0.995 62.277 61.300 -0.030 0.000 1.398 259 I CB -1.534 36.493 38.000 0.046 0.000 1.162 259 I HN 0.092 nan 8.210 nan 0.000 0.432 260 Q N 0.638 120.436 119.800 -0.003 0.000 2.615 260 Q HA -0.118 4.224 4.340 0.003 0.000 0.220 260 Q C 1.199 177.190 176.000 -0.015 0.000 0.981 260 Q CA 0.783 56.583 55.803 -0.005 0.000 0.939 260 Q CB 0.146 28.890 28.738 0.010 0.000 0.982 260 Q HN 0.320 nan 8.270 nan 0.000 0.550 261 S N -0.976 114.702 115.700 -0.036 0.000 2.632 261 S HA 0.228 4.700 4.470 0.003 0.000 0.237 261 S C 0.004 174.547 174.600 -0.095 0.000 1.037 261 S CA -0.428 57.746 58.200 -0.043 0.000 1.009 261 S CB 0.615 63.811 63.200 -0.006 0.000 0.974 261 S HN 0.196 nan 8.310 nan 0.000 0.544 262 L N 2.536 123.665 121.223 -0.157 0.000 2.417 262 L HA 0.244 4.586 4.340 0.003 0.000 0.268 262 L C 0.399 177.216 176.870 -0.089 0.000 1.158 262 L CA -0.067 54.675 54.840 -0.163 0.000 0.819 262 L CB 0.409 42.332 42.059 -0.227 0.000 1.112 262 L HN 0.039 nan 8.230 nan 0.000 0.458 263 T N 2.623 117.136 114.554 -0.069 0.000 2.866 263 T HA -0.072 4.280 4.350 0.003 0.000 0.293 263 T C 0.225 174.906 174.700 -0.032 0.000 1.005 263 T CA -0.234 61.842 62.100 -0.041 0.000 1.162 263 T CB 0.081 68.930 68.868 -0.032 0.000 0.968 263 T HN 0.386 nan 8.240 nan 0.000 0.530 264 Q N 3.548 123.335 119.800 -0.022 0.000 2.247 264 Q HA 0.065 4.407 4.340 0.003 0.000 0.288 264 Q C -0.366 175.631 176.000 -0.006 0.000 1.079 264 Q CA 0.829 56.624 55.803 -0.012 0.000 0.932 264 Q CB 0.191 28.925 28.738 -0.007 0.000 1.133 264 Q HN 0.613 nan 8.270 nan 0.000 0.377 265 M N 4.870 124.470 119.600 -0.000 0.000 2.484 265 M HA 0.501 4.983 4.480 0.003 0.000 0.289 265 M C -2.542 173.769 176.300 0.020 0.000 1.206 265 M CA -2.055 53.250 55.300 0.009 0.000 0.892 265 M CB 1.940 34.546 32.600 0.010 0.000 1.712 265 M HN 0.268 nan 8.290 nan 0.000 0.462 266 P HA 0.328 nan 4.420 nan 0.000 0.282 266 P C -1.115 176.217 177.300 0.053 0.000 1.259 266 P CA -0.617 62.502 63.100 0.032 0.000 0.826 266 P CB 1.043 32.759 31.700 0.026 0.000 1.064 267 K N 2.409 122.845 120.400 0.060 0.000 2.447 267 K HA 0.114 4.436 4.320 0.003 0.000 0.281 267 K C 0.364 177.031 176.600 0.111 0.000 1.031 267 K CA 0.011 56.355 56.287 0.095 0.000 1.019 267 K CB -0.083 32.453 32.500 0.060 0.000 0.918 267 K HN 0.412 nan 8.250 nan 0.000 0.476 268 M N 3.196 122.903 119.600 0.177 0.000 2.240 268 M HA -0.016 4.466 4.480 0.003 0.000 0.333 268 M C 0.378 176.821 176.300 0.238 0.000 1.110 268 M CA 0.210 55.615 55.300 0.175 0.000 1.173 268 M CB 0.406 33.100 32.600 0.157 0.000 1.458 268 M HN 0.633 nan 8.290 nan 0.000 0.458 269 N N 0.948 119.749 118.700 0.168 0.000 2.401 269 N HA 0.173 4.915 4.740 0.003 0.000 0.255 269 N C 0.253 175.948 175.510 0.309 0.000 1.110 269 N CA -0.248 52.904 53.050 0.170 0.000 0.949 269 N CB 0.498 39.036 38.487 0.085 0.000 1.110 269 N HN 0.521 nan 8.380 nan 0.000 0.490 270 F N 2.125 122.123 119.950 0.081 0.000 2.269 270 F HA -0.191 4.338 4.527 0.004 0.000 0.301 270 F C 2.449 178.357 175.800 0.179 0.000 1.082 270 F CA 0.147 58.261 58.000 0.189 0.000 1.360 270 F CB 0.041 39.184 39.000 0.238 0.000 1.041 270 F HN 0.640 nan 8.300 nan 0.000 0.512 271 A N 0.565 123.545 122.820 0.268 0.000 1.986 271 A HA -0.227 4.095 4.320 0.003 0.000 0.220 271 A C 1.852 179.502 177.584 0.110 0.000 1.171 271 A CA 1.857 53.987 52.037 0.154 0.000 0.640 271 A CB -0.632 18.419 19.000 0.085 0.000 0.811 271 A HN 0.358 nan 8.150 nan 0.000 0.451 272 N N -0.604 118.151 118.700 0.091 0.000 2.424 272 N HA 0.011 4.753 4.740 0.003 0.000 0.178 272 N C 1.420 176.894 175.510 -0.060 0.000 1.060 272 N CA 1.094 54.156 53.050 0.019 0.000 0.901 272 N CB 0.326 38.825 38.487 0.019 0.000 0.979 272 N HN 0.340 nan 8.380 nan 0.000 0.451 273 V N -0.183 119.663 119.914 -0.113 0.000 2.575 273 V HA 0.068 4.190 4.120 0.003 0.000 0.242 273 V C 0.396 176.145 176.094 -0.575 0.000 1.045 273 V CA 0.846 62.889 62.300 -0.428 0.000 1.065 273 V CB -0.202 31.208 31.823 -0.688 0.000 0.717 273 V HN 0.026 nan 8.190 nan 0.000 0.467 274 F N 0.991 120.887 119.950 -0.091 0.000 2.759 274 F HA 0.467 4.995 4.527 0.003 0.000 0.322 274 F C 0.293 176.059 175.800 -0.057 0.000 1.199 274 F CA -0.817 57.126 58.000 -0.095 0.000 1.272 274 F CB -0.943 37.989 39.000 -0.114 0.000 1.467 274 F HN -0.029 nan 8.300 nan 0.000 0.561 275 I N 1.355 121.938 120.570 0.021 0.000 2.741 275 I HA 0.175 4.347 4.170 0.003 0.000 0.288 275 I C 1.419 177.554 176.117 0.030 0.000 1.192 275 I CA 0.881 62.193 61.300 0.021 0.000 1.426 275 I CB -0.360 37.632 38.000 -0.013 0.000 1.367 275 I HN 0.666 nan 8.210 nan 0.000 0.563 276 G N 3.765 112.586 108.800 0.034 0.000 2.175 276 G HA2 -0.166 3.796 3.960 0.003 0.000 0.244 276 G HA3 -0.166 3.796 3.960 0.003 0.000 0.244 276 G C 0.436 175.357 174.900 0.035 0.000 0.982 276 G CA -0.124 44.992 45.100 0.027 0.000 0.641 276 G HN 1.072 nan 8.290 nan 0.000 0.527 277 A N 0.130 122.979 122.820 0.049 0.000 2.445 277 A HA 0.532 4.854 4.320 0.003 0.000 0.242 277 A C 0.790 178.381 177.584 0.012 0.000 1.075 277 A CA 0.406 52.461 52.037 0.030 0.000 0.777 277 A CB 0.213 19.228 19.000 0.025 0.000 1.013 277 A HN 0.793 nan 8.150 nan 0.000 0.493 278 N N 1.923 120.629 118.700 0.011 0.000 2.294 278 N HA -0.016 4.726 4.740 0.003 0.000 0.263 278 N C -1.705 173.786 175.510 -0.033 0.000 1.281 278 N CA -1.120 51.942 53.050 0.019 0.000 0.846 278 N CB 0.727 39.274 38.487 0.099 0.000 1.061 278 N HN 0.224 nan 8.380 nan 0.000 0.478 279 P HA -0.114 nan 4.420 nan 0.000 0.218 279 P C 1.386 178.666 177.300 -0.034 0.000 1.148 279 P CA 1.162 64.254 63.100 -0.014 0.000 0.822 279 P CB 0.213 31.917 31.700 0.007 0.000 0.784 280 L N -1.327 119.892 121.223 -0.007 0.000 2.131 280 L HA -0.139 4.203 4.340 0.003 0.000 0.210 280 L C 2.491 179.203 176.870 -0.263 0.000 1.092 280 L CA 1.454 56.314 54.840 0.033 0.000 0.759 280 L CB -1.245 40.925 42.059 0.184 0.000 0.903 280 L HN -0.053 nan 8.230 nan 0.000 0.435 281 A N -0.053 122.406 122.820 -0.602 0.000 1.898 281 A HA -0.124 4.198 4.320 0.003 0.000 0.216 281 A C 2.355 179.599 177.584 -0.567 0.000 1.181 281 A CA 1.728 53.141 52.037 -1.040 0.000 0.620 281 A CB -0.792 17.666 19.000 -0.904 0.000 0.819 281 A HN 0.172 nan 8.150 nan 0.000 0.442 282 V N 0.576 120.293 119.914 -0.327 0.000 2.295 282 V HA -0.276 3.846 4.120 0.003 0.000 0.246 282 V C 2.335 178.356 176.094 -0.121 0.000 1.049 282 V CA 2.493 64.686 62.300 -0.180 0.000 1.024 282 V CB -0.942 30.870 31.823 -0.018 0.000 0.648 282 V HN 0.725 nan 8.190 nan 0.000 0.447 283 D N -0.042 120.296 120.400 -0.105 0.000 2.104 283 D HA -0.212 4.430 4.640 0.003 0.000 0.194 283 D C 1.966 178.189 176.300 -0.127 0.000 0.994 283 D CA 1.533 55.502 54.000 -0.052 0.000 0.830 283 D CB -0.155 40.687 40.800 0.069 0.000 0.959 283 D HN 0.292 nan 8.370 nan 0.000 0.452 284 L N 0.122 121.147 121.223 -0.330 0.000 2.056 284 L HA -0.017 4.325 4.340 0.003 0.000 0.207 284 L C 2.131 178.840 176.870 -0.269 0.000 1.078 284 L CA 1.369 55.916 54.840 -0.488 0.000 0.749 284 L CB -0.575 41.013 42.059 -0.785 0.000 0.901 284 L HN 0.200 nan 8.230 nan 0.000 0.433 285 L N -0.484 120.579 121.223 -0.266 0.000 2.043 285 L HA -0.242 4.100 4.340 0.003 0.000 0.212 285 L C 2.637 179.536 176.870 0.047 0.000 1.075 285 L CA 1.481 56.230 54.840 -0.152 0.000 0.752 285 L CB -0.758 41.122 42.059 -0.298 0.000 0.891 285 L HN 0.345 nan 8.230 nan 0.000 0.432 286 E N 0.239 120.417 120.200 -0.037 0.000 2.209 286 E HA -0.232 4.120 4.350 0.003 0.000 0.196 286 E C 2.028 178.533 176.600 -0.158 0.000 0.993 286 E CA 1.243 57.468 56.400 -0.291 0.000 0.819 286 E CB -0.022 29.470 29.700 -0.347 0.000 0.745 286 E HN 0.516 nan 8.360 nan 0.000 0.477 287 K N -0.629 119.718 120.400 -0.088 0.000 2.356 287 K HA 0.153 4.475 4.320 0.003 0.000 0.195 287 K C 2.009 178.608 176.600 -0.003 0.000 1.037 287 K CA 0.214 56.479 56.287 -0.037 0.000 1.014 287 K CB 0.242 32.732 32.500 -0.017 0.000 0.815 287 K HN 0.035 nan 8.250 nan 0.000 0.507 288 M N 0.143 119.731 119.600 -0.019 0.000 2.325 288 M HA 0.047 4.529 4.480 0.003 0.000 0.265 288 M C 0.632 176.944 176.300 0.020 0.000 1.094 288 M CA 0.902 56.202 55.300 -0.001 0.000 1.161 288 M CB 0.293 32.858 32.600 -0.058 0.000 1.358 288 M HN -0.039 nan 8.290 nan 0.000 0.446 289 L N 1.986 123.203 121.223 -0.009 0.000 2.583 289 L HA 0.211 4.553 4.340 0.003 0.000 0.239 289 L C -0.934 176.094 176.870 0.264 0.000 1.347 289 L CA -0.591 54.200 54.840 -0.081 0.000 1.246 289 L CB -0.571 41.443 42.059 -0.074 0.000 1.496 289 L HN -0.032 nan 8.230 nan 0.000 0.413 290 V N 0.625 120.746 119.914 0.346 0.000 2.495 290 V HA 0.148 4.270 4.120 0.003 0.000 0.298 290 V C 1.025 177.321 176.094 0.337 0.000 1.031 290 V CA -0.657 61.800 62.300 0.262 0.000 0.871 290 V CB 2.429 34.330 31.823 0.130 0.000 0.988 290 V HN 0.303 nan 8.190 nan 0.000 0.432 291 L N 2.060 123.413 121.223 0.216 0.000 2.012 291 L HA -0.043 4.299 4.340 0.003 0.000 0.210 291 L C 1.310 178.144 176.870 -0.060 0.000 1.073 291 L CA 1.690 56.537 54.840 0.012 0.000 0.748 291 L CB -0.605 41.441 42.059 -0.021 0.000 0.891 291 L HN 0.820 nan 8.230 nan 0.000 0.431 292 D N -1.324 119.076 120.400 0.000 0.000 2.346 292 D HA -0.014 4.628 4.640 0.003 0.000 0.260 292 D C 1.430 177.732 176.300 0.003 0.000 1.252 292 D CA 0.682 54.674 54.000 -0.013 0.000 0.895 292 D CB 1.089 41.900 40.800 0.020 0.000 1.097 292 D HN 0.255 nan 8.370 nan 0.000 0.489 293 S N 2.868 118.546 115.700 -0.036 0.000 2.399 293 S HA -0.190 4.282 4.470 0.003 0.000 0.231 293 S C 1.193 175.814 174.600 0.035 0.000 1.022 293 S CA 0.747 58.945 58.200 -0.004 0.000 0.983 293 S CB 0.015 63.188 63.200 -0.044 0.000 0.803 293 S HN 0.458 nan 8.310 nan 0.000 0.480 294 D N 1.382 121.803 120.400 0.036 0.000 2.310 294 D HA 0.025 4.667 4.640 0.003 0.000 0.212 294 D C 1.467 177.795 176.300 0.046 0.000 0.965 294 D CA 0.813 54.840 54.000 0.044 0.000 0.879 294 D CB -0.024 40.804 40.800 0.047 0.000 0.921 294 D HN 0.377 nan 8.370 nan 0.000 0.510 295 K N 0.176 120.605 120.400 0.048 0.000 2.358 295 K HA 0.159 4.481 4.320 0.003 0.000 0.200 295 K C 0.533 177.167 176.600 0.057 0.000 1.030 295 K CA -0.246 56.069 56.287 0.047 0.000 1.097 295 K CB 0.873 33.398 32.500 0.041 0.000 0.862 295 K HN -0.009 nan 8.250 nan 0.000 0.534 296 R N 0.932 121.476 120.500 0.072 0.000 2.594 296 R HA 0.188 4.530 4.340 0.003 0.000 0.272 296 R C 0.406 176.751 176.300 0.076 0.000 1.074 296 R CA -0.169 55.983 56.100 0.087 0.000 1.105 296 R CB 0.453 30.825 30.300 0.121 0.000 1.008 296 R HN 0.075 nan 8.270 nan 0.000 0.472 297 I N 1.647 122.259 120.570 0.070 0.000 2.754 297 I HA -0.015 4.157 4.170 0.003 0.000 0.285 297 I C 0.522 176.689 176.117 0.083 0.000 1.166 297 I CA 0.280 61.623 61.300 0.072 0.000 1.417 297 I CB 0.793 38.834 38.000 0.068 0.000 1.382 297 I HN 0.761 nan 8.210 nan 0.000 0.588 298 T N 3.804 118.409 114.554 0.085 0.000 2.849 298 T HA 0.451 4.803 4.350 0.003 0.000 0.284 298 T C 1.074 175.828 174.700 0.088 0.000 1.004 298 T CA -0.166 61.993 62.100 0.099 0.000 1.021 298 T CB 1.502 70.427 68.868 0.095 0.000 1.013 298 T HN 0.750 nan 8.240 nan 0.000 0.527 299 A N 1.496 124.373 122.820 0.095 0.000 1.865 299 A HA 0.136 4.458 4.320 0.003 0.000 0.217 299 A C 2.717 180.305 177.584 0.006 0.000 1.191 299 A CA 2.142 54.187 52.037 0.014 0.000 0.623 299 A CB -1.678 17.284 19.000 -0.062 0.000 0.826 299 A HN 1.341 nan 8.150 nan 0.000 0.444 300 A N -0.736 122.107 122.820 0.038 0.000 1.892 300 A HA -0.299 4.023 4.320 0.003 0.000 0.218 300 A C 2.137 179.754 177.584 0.055 0.000 1.188 300 A CA 2.015 54.081 52.037 0.048 0.000 0.631 300 A CB -0.766 18.276 19.000 0.069 0.000 0.822 300 A HN 0.686 nan 8.150 nan 0.000 0.447 301 Q N -0.846 118.996 119.800 0.070 0.000 2.096 301 Q HA -0.113 4.229 4.340 0.003 0.000 0.204 301 Q C 2.431 178.499 176.000 0.114 0.000 0.982 301 Q CA 1.484 57.338 55.803 0.086 0.000 0.850 301 Q CB -0.424 28.369 28.738 0.091 0.000 0.901 301 Q HN 0.704 nan 8.270 nan 0.000 0.422 302 A N 0.801 123.691 122.820 0.116 0.000 1.933 302 A HA -0.155 4.167 4.320 0.003 0.000 0.218 302 A C 2.041 179.772 177.584 0.245 0.000 1.175 302 A CA 1.075 53.232 52.037 0.200 0.000 0.628 302 A CB -0.636 18.453 19.000 0.149 0.000 0.814 302 A HN 0.305 nan 8.150 nan 0.000 0.444 303 L N -1.030 120.213 121.223 0.033 0.000 2.191 303 L HA -0.154 4.188 4.340 0.003 0.000 0.212 303 L C 2.714 179.453 176.870 -0.219 0.000 1.103 303 L CA 0.901 55.702 54.840 -0.065 0.000 0.769 303 L CB -0.281 41.744 42.059 -0.058 0.000 0.908 303 L HN 0.435 nan 8.230 nan 0.000 0.438 304 A N -2.299 120.416 122.820 -0.175 0.000 2.251 304 A HA -0.056 4.266 4.320 0.003 0.000 0.209 304 A C 0.949 178.554 177.584 0.034 0.000 1.187 304 A CA -0.095 51.788 52.037 -0.256 0.000 0.823 304 A CB -0.594 18.377 19.000 -0.048 0.000 0.846 304 A HN 0.308 nan 8.150 nan 0.000 0.486 305 H N 0.040 119.181 119.070 0.118 0.000 2.815 305 H HA 0.304 4.862 4.556 0.003 0.000 0.350 305 H C 1.416 176.815 175.328 0.119 0.000 1.080 305 H CA 0.463 56.594 56.048 0.138 0.000 1.433 305 H CB 1.207 31.074 29.762 0.175 0.000 1.432 305 H HN 0.157 nan 8.280 nan 0.000 0.592 306 A N 5.090 127.745 122.820 -0.274 0.000 2.076 306 A HA -0.254 4.068 4.320 0.003 0.000 0.220 306 A C 1.961 179.592 177.584 0.079 0.000 1.160 306 A CA 1.278 53.263 52.037 -0.087 0.000 0.653 306 A CB -0.859 18.027 19.000 -0.189 0.000 0.801 306 A HN 0.849 nan 8.150 nan 0.000 0.455 307 Y N -0.267 120.070 120.300 0.061 0.000 2.256 307 Y HA -0.166 4.386 4.550 0.003 0.000 0.288 307 Y C 1.044 176.781 175.900 -0.271 0.000 1.155 307 Y CA 1.304 59.287 58.100 -0.194 0.000 1.203 307 Y CB -0.381 37.805 38.460 -0.456 0.000 0.980 307 Y HN 0.335 nan 8.280 nan 0.000 0.530 308 F N -0.975 119.062 119.950 0.146 0.000 2.660 308 F HA 0.365 4.893 4.527 0.003 0.000 0.297 308 F C 1.951 177.811 175.800 0.100 0.000 1.132 308 F CA 0.156 58.221 58.000 0.108 0.000 1.372 308 F CB -0.506 38.645 39.000 0.252 0.000 1.003 308 F HN 0.045 nan 8.300 nan 0.000 0.524 309 A N -0.065 122.853 122.820 0.164 0.000 1.978 309 A HA -0.246 4.075 4.320 0.003 0.000 0.220 309 A C 2.116 179.707 177.584 0.011 0.000 1.170 309 A CA 1.553 53.658 52.037 0.113 0.000 0.636 309 A CB -0.355 18.674 19.000 0.049 0.000 0.810 309 A HN 0.307 nan 8.150 nan 0.000 0.448 310 Q N -1.975 117.766 119.800 -0.099 0.000 2.291 310 Q HA -0.044 4.298 4.340 0.003 0.000 0.205 310 Q C 1.027 176.729 176.000 -0.497 0.000 0.970 310 Q CA 1.501 57.093 55.803 -0.352 0.000 0.876 310 Q CB -0.307 28.081 28.738 -0.584 0.000 0.935 310 Q HN 0.895 nan 8.270 nan 0.000 0.455 311 Y N -2.789 117.430 120.300 -0.135 0.000 2.589 311 Y HA 0.156 4.708 4.550 0.003 0.000 0.271 311 Y C 0.492 176.125 175.900 -0.445 0.000 1.107 311 Y CA -0.538 57.338 58.100 -0.373 0.000 1.273 311 Y CB 0.204 38.285 38.460 -0.632 0.000 1.266 311 Y HN 0.012 nan 8.280 nan 0.000 0.504 312 H N 2.249 121.237 119.070 -0.137 0.000 3.157 312 H HA 0.073 4.631 4.556 0.003 0.000 0.299 312 H C -0.913 174.474 175.328 0.098 0.000 0.961 312 H CA 0.117 56.232 56.048 0.112 0.000 1.428 312 H CB 0.116 30.008 29.762 0.216 0.000 1.459 312 H HN 0.084 nan 8.280 nan 0.000 0.566 313 D N 6.995 127.378 120.400 -0.028 0.000 2.473 313 D HA 0.177 4.819 4.640 0.003 0.000 0.253 313 D C -2.056 174.146 176.300 -0.163 0.000 1.233 313 D CA -2.242 51.658 54.000 -0.167 0.000 0.908 313 D CB 1.736 42.530 40.800 -0.010 0.000 1.170 313 D HN 0.343 nan 8.370 nan 0.000 0.558 314 P HA -0.061 nan 4.420 nan 0.000 0.223 314 P C 0.317 177.623 177.300 0.011 0.000 1.144 314 P CA 0.711 63.766 63.100 -0.076 0.000 0.783 314 P CB 0.605 32.270 31.700 -0.059 0.000 0.771 315 D N -0.888 119.507 120.400 -0.010 0.000 2.339 315 D HA -0.010 4.631 4.640 0.003 0.000 0.217 315 D C 0.367 176.687 176.300 0.033 0.000 1.050 315 D CA 0.720 54.730 54.000 0.016 0.000 0.856 315 D CB -0.035 40.766 40.800 0.001 0.000 0.922 315 D HN 0.133 nan 8.370 nan 0.000 0.518 316 D N 0.488 120.918 120.400 0.050 0.000 2.945 316 D HA 0.087 4.729 4.640 0.003 0.000 0.366 316 D C -0.752 175.612 176.300 0.106 0.000 1.352 316 D CA -0.129 53.909 54.000 0.064 0.000 0.810 316 D CB 0.017 40.852 40.800 0.058 0.000 1.170 316 D HN -0.111 nan 8.370 nan 0.000 0.461 317 E N 1.426 121.700 120.200 0.123 0.000 3.374 317 E HA 0.243 4.595 4.350 0.003 0.000 0.223 317 E C -2.340 174.367 176.600 0.177 0.000 1.210 317 E CA -1.617 54.877 56.400 0.158 0.000 0.987 317 E CB 1.422 31.227 29.700 0.174 0.000 1.322 317 E HN 0.212 nan 8.360 nan 0.000 0.404 318 P HA 0.008 nan 4.420 nan 0.000 0.272 318 P C -0.097 177.396 177.300 0.321 0.000 1.230 318 P CA -0.303 62.931 63.100 0.222 0.000 0.788 318 P CB 0.790 32.605 31.700 0.191 0.000 0.949 319 V N -2.302 117.757 119.914 0.242 0.000 2.975 319 V HA 0.847 4.969 4.120 0.003 0.000 0.318 319 V C 0.059 176.229 176.094 0.128 0.000 1.077 319 V CA -1.378 61.018 62.300 0.160 0.000 1.000 319 V CB 0.946 32.812 31.823 0.071 0.000 1.066 319 V HN 0.700 nan 8.190 nan 0.000 0.452 320 A N 1.241 123.917 122.820 -0.240 0.000 2.322 320 A HA 0.525 4.847 4.320 0.003 0.000 0.269 320 A C 0.034 177.601 177.584 -0.028 0.000 1.094 320 A CA -0.356 51.452 52.037 -0.383 0.000 0.807 320 A CB -0.080 18.454 19.000 -0.776 0.000 1.047 320 A HN 0.966 nan 8.150 nan 0.000 0.487 321 D N 1.327 121.758 120.400 0.052 0.000 2.361 321 D HA 0.318 4.960 4.640 0.003 0.000 0.239 321 D C -2.035 174.415 176.300 0.249 0.000 1.200 321 D CA -0.669 53.406 54.000 0.125 0.000 0.915 321 D CB 0.191 41.053 40.800 0.104 0.000 1.170 321 D HN 0.347 nan 8.370 nan 0.000 0.444 322 P HA 0.022 nan 4.420 nan 0.000 0.271 322 P C -1.064 176.378 177.300 0.236 0.000 1.218 322 P CA -0.172 63.033 63.100 0.174 0.000 0.780 322 P CB 0.280 32.044 31.700 0.108 0.000 0.901 323 Y N 2.112 122.344 120.300 -0.114 0.000 2.334 323 Y HA 0.271 4.823 4.550 0.003 0.000 0.336 323 Y C -0.213 175.627 175.900 -0.100 0.000 0.960 323 Y CA -1.153 56.755 58.100 -0.321 0.000 1.164 323 Y CB 0.789 38.859 38.460 -0.649 0.000 1.155 323 Y HN 0.240 nan 8.280 nan 0.000 0.478 324 D N 5.564 125.765 120.400 -0.332 0.000 2.383 324 D HA 0.031 4.673 4.640 0.003 0.000 0.245 324 D C -0.039 176.000 176.300 -0.434 0.000 1.263 324 D CA 0.084 53.923 54.000 -0.268 0.000 0.936 324 D CB 0.519 41.274 40.800 -0.075 0.000 1.053 324 D HN 0.794 nan 8.370 nan 0.000 0.507 325 Q N 1.623 121.188 119.800 -0.392 0.000 2.225 325 Q HA 0.109 4.451 4.340 0.003 0.000 0.259 325 Q C 0.847 176.658 176.000 -0.314 0.000 0.872 325 Q CA -0.392 55.172 55.803 -0.398 0.000 1.042 325 Q CB 0.166 28.660 28.738 -0.408 0.000 1.142 325 Q HN 0.308 nan 8.270 nan 0.000 0.463 326 S N 0.741 116.378 115.700 -0.105 0.000 2.419 326 S HA -0.218 4.254 4.470 0.003 0.000 0.233 326 S C 1.676 176.277 174.600 0.002 0.000 1.016 326 S CA 0.870 59.041 58.200 -0.048 0.000 0.974 326 S CB -0.899 62.307 63.200 0.010 0.000 0.786 326 S HN 0.667 nan 8.310 nan 0.000 0.492 327 F N 2.530 122.548 119.950 0.114 0.000 2.250 327 F HA 0.034 4.563 4.527 0.003 0.000 0.301 327 F C 2.011 177.996 175.800 0.307 0.000 1.077 327 F CA 1.212 59.373 58.000 0.269 0.000 1.348 327 F CB -0.768 38.527 39.000 0.491 0.000 1.040 327 F HN 0.057 nan 8.300 nan 0.000 0.509 328 E N 0.810 120.588 120.200 -0.704 0.000 2.209 328 E HA -0.147 4.205 4.350 0.003 0.000 0.196 328 E C 2.274 178.812 176.600 -0.103 0.000 0.993 328 E CA 1.326 57.437 56.400 -0.482 0.000 0.819 328 E CB -0.451 28.927 29.700 -0.536 0.000 0.745 328 E HN 0.530 nan 8.360 nan 0.000 0.477 329 S N 0.477 116.146 115.700 -0.052 0.000 2.470 329 S HA -0.003 4.469 4.470 0.003 0.000 0.225 329 S C 0.806 175.454 174.600 0.081 0.000 1.006 329 S CA 0.197 58.401 58.200 0.006 0.000 0.934 329 S CB 0.127 63.318 63.200 -0.015 0.000 0.778 329 S HN 0.227 nan 8.310 nan 0.000 0.517 330 R N 1.871 122.471 120.500 0.168 0.000 2.531 330 R HA 0.398 4.740 4.340 0.003 0.000 0.273 330 R C -1.259 175.216 176.300 0.292 0.000 1.070 330 R CA -0.278 55.927 56.100 0.174 0.000 1.112 330 R CB 0.296 30.641 30.300 0.075 0.000 1.049 330 R HN 0.020 nan 8.270 nan 0.000 0.508 331 D N 3.172 123.667 120.400 0.158 0.000 2.454 331 D HA 0.307 4.949 4.640 0.003 0.000 0.247 331 D C -0.302 176.037 176.300 0.065 0.000 1.129 331 D CA -0.229 53.885 54.000 0.190 0.000 0.877 331 D CB 1.264 42.132 40.800 0.113 0.000 1.082 331 D HN 0.295 nan 8.370 nan 0.000 0.537 332 L N 0.851 122.111 121.223 0.062 0.000 2.303 332 L HA 0.478 4.820 4.340 0.003 0.000 0.266 332 L C -0.045 176.784 176.870 -0.067 0.000 1.011 332 L CA -1.203 53.464 54.840 -0.289 0.000 0.818 332 L CB 1.528 42.950 42.059 -1.062 0.000 1.326 332 L HN -0.007 nan 8.230 nan 0.000 0.435 333 L N 1.080 122.226 121.223 -0.128 0.000 2.453 333 L HA 0.221 4.563 4.340 0.003 0.000 0.261 333 L C 1.378 178.285 176.870 0.061 0.000 1.179 333 L CA 0.317 55.153 54.840 -0.007 0.000 0.813 333 L CB 0.822 42.850 42.059 -0.051 0.000 1.110 333 L HN 0.620 nan 8.230 nan 0.000 0.466 334 I N 0.641 121.285 120.570 0.125 0.000 2.208 334 I HA -0.288 3.884 4.170 0.003 0.000 0.245 334 I C 1.690 177.840 176.117 0.055 0.000 1.097 334 I CA 1.149 62.550 61.300 0.169 0.000 1.363 334 I CB -0.069 38.004 38.000 0.122 0.000 1.051 334 I HN 0.647 nan 8.210 nan 0.000 0.413 335 D N 0.771 121.156 120.400 -0.026 0.000 2.149 335 D HA -0.177 4.465 4.640 0.003 0.000 0.198 335 D C 2.074 178.310 176.300 -0.105 0.000 0.990 335 D CA 1.303 55.250 54.000 -0.087 0.000 0.839 335 D CB -0.113 40.638 40.800 -0.082 0.000 0.948 335 D HN 0.518 nan 8.370 nan 0.000 0.460 336 E N -0.148 119.970 120.200 -0.138 0.000 2.028 336 E HA -0.146 4.206 4.350 0.003 0.000 0.190 336 E C 2.275 178.744 176.600 -0.218 0.000 0.984 336 E CA 0.614 56.877 56.400 -0.228 0.000 0.800 336 E CB -0.419 29.070 29.700 -0.353 0.000 0.758 336 E HN 0.388 nan 8.360 nan 0.000 0.448 337 W N 2.256 123.491 121.300 -0.109 0.000 2.308 337 W HA -0.276 4.386 4.660 0.003 0.000 0.301 337 W C 2.504 178.992 176.519 -0.053 0.000 1.220 337 W CA 1.475 58.756 57.345 -0.108 0.000 1.240 337 W CB -0.110 29.362 29.460 0.020 0.000 1.142 337 W HN 0.142 nan 8.180 nan 0.000 0.521 338 K N -0.401 120.023 120.400 0.040 0.000 2.103 338 K HA -0.087 4.235 4.320 0.003 0.000 0.204 338 K C 2.089 178.697 176.600 0.013 0.000 1.052 338 K CA 1.746 57.860 56.287 -0.288 0.000 0.945 338 K CB -0.793 31.179 32.500 -0.880 0.000 0.722 338 K HN -0.062 nan 8.250 nan 0.000 0.443 339 S N 0.534 116.234 115.700 0.000 0.000 2.402 339 S HA 0.023 4.495 4.470 0.003 0.000 0.229 339 S C 1.881 176.555 174.600 0.124 0.000 1.021 339 S CA 0.563 58.801 58.200 0.062 0.000 0.974 339 S CB -0.315 62.872 63.200 -0.021 0.000 0.800 339 S HN 0.390 nan 8.310 nan 0.000 0.484 340 L N 0.779 122.038 121.223 0.061 0.000 2.046 340 L HA -0.091 4.251 4.340 0.003 0.000 0.208 340 L C 2.757 179.826 176.870 0.331 0.000 1.077 340 L CA 1.599 56.478 54.840 0.065 0.000 0.747 340 L CB -0.953 40.919 42.059 -0.311 0.000 0.896 340 L HN 0.342 nan 8.230 nan 0.000 0.432 341 T N -1.543 113.284 114.554 0.455 0.000 2.737 341 T HA -0.242 4.110 4.350 0.003 0.000 0.265 341 T C 1.705 176.626 174.700 0.368 0.000 1.038 341 T CA 1.270 63.707 62.100 0.562 0.000 1.144 341 T CB -0.389 68.937 68.868 0.763 0.000 0.866 341 T HN 0.252 nan 8.240 nan 0.000 0.434 342 Y N 2.305 122.687 120.300 0.137 0.000 2.165 342 Y HA -0.187 4.364 4.550 0.003 0.000 0.286 342 Y C 2.029 177.862 175.900 -0.112 0.000 1.155 342 Y CA 1.348 59.279 58.100 -0.282 0.000 1.164 342 Y CB -0.468 37.771 38.460 -0.367 0.000 0.978 342 Y HN 0.146 nan 8.280 nan 0.000 0.513 343 D N -0.068 120.368 120.400 0.060 0.000 2.123 343 D HA -0.175 4.467 4.640 0.003 0.000 0.196 343 D C 2.042 178.338 176.300 -0.007 0.000 0.992 343 D CA 1.545 55.549 54.000 0.006 0.000 0.833 343 D CB -0.184 40.666 40.800 0.084 0.000 0.954 343 D HN 0.427 nan 8.370 nan 0.000 0.455 344 E N 0.291 120.534 120.200 0.073 0.000 2.110 344 E HA -0.092 4.260 4.350 0.003 0.000 0.193 344 E C 2.414 179.033 176.600 0.032 0.000 0.988 344 E CA 0.285 56.730 56.400 0.076 0.000 0.804 344 E CB -0.209 29.548 29.700 0.095 0.000 0.745 344 E HN 0.189 nan 8.360 nan 0.000 0.458 345 V N 1.245 121.122 119.914 -0.063 0.000 2.295 345 V HA -0.240 3.882 4.120 0.003 0.000 0.246 345 V C 2.392 178.432 176.094 -0.089 0.000 1.049 345 V CA 1.378 63.613 62.300 -0.108 0.000 1.024 345 V CB -0.408 31.277 31.823 -0.230 0.000 0.648 345 V HN 0.126 nan 8.190 nan 0.000 0.447 346 I N 1.140 121.568 120.570 -0.237 0.000 2.286 346 I HA -0.208 3.964 4.170 0.003 0.000 0.248 346 I C 2.529 178.632 176.117 -0.022 0.000 1.115 346 I CA 1.971 63.167 61.300 -0.173 0.000 1.392 346 I CB -0.407 37.407 38.000 -0.309 0.000 1.065 346 I HN 0.443 nan 8.210 nan 0.000 0.418 347 S N -0.261 115.446 115.700 0.011 0.000 2.527 347 S HA -0.041 4.431 4.470 0.003 0.000 0.222 347 S C 0.903 175.553 174.600 0.082 0.000 0.985 347 S CA -0.366 57.858 58.200 0.042 0.000 0.921 347 S CB -0.845 62.382 63.200 0.044 0.000 0.772 347 S HN 0.236 nan 8.310 nan 0.000 0.529 348 F N 3.129 123.070 119.950 -0.015 0.000 2.578 348 F HA 0.399 4.927 4.527 0.003 0.000 0.376 348 F C -0.422 175.384 175.800 0.009 0.000 1.085 348 F CA -0.371 57.631 58.000 0.004 0.000 1.260 348 F CB 0.575 39.582 39.000 0.011 0.000 1.095 348 F HN -0.077 nan 8.300 nan 0.000 0.573 349 V N 8.359 127.783 119.914 -0.817 0.000 2.409 349 V HA 0.365 4.487 4.120 0.003 0.000 0.291 349 V C -1.987 173.479 176.094 -1.047 0.000 1.020 349 V CA -1.660 60.243 62.300 -0.661 0.000 0.848 349 V CB 1.338 32.967 31.823 -0.324 0.000 0.990 349 V HN 0.671 nan 8.190 nan 0.000 0.430 350 P HA 0.388 nan 4.420 nan 0.000 0.274 350 P C -2.695 174.469 177.300 -0.227 0.000 1.237 350 P CA -1.607 61.236 63.100 -0.429 0.000 0.793 350 P CB -0.210 31.466 31.700 -0.040 0.000 0.977 351 P HA 0.183 nan 4.420 nan 0.000 0.271 351 P C -1.871 175.403 177.300 -0.043 0.000 1.216 351 P CA -0.726 62.337 63.100 -0.061 0.000 0.776 351 P CB -1.172 30.516 31.700 -0.020 0.000 0.881 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 352 P CB 0.000 31.688 31.700 -0.019 0.000 0.726