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 2jbl_1_C DATA FIRST_RESID 1 DATA SEQUENCE CFEPPPATTT QTGFRGLSMG EVLHPATVKA KKERDAQYPP ALAAVKAEGP DATA SEQUENCE PVSQVYKNVK VLGNLTEAEF LRTMTAITEW VSPQEGCTYC HDENNLASEA DATA SEQUENCE KYPYVVARRM LEMTRAINTN WTQHVAQTGV TCYTCHRGTP LPPYVRYLEP DATA SEQUENCE TLPLNNRETP THVERVETRS GYVVRLAKYT AYSALNYDPF TMFLANDKRQ DATA SEQUENCE VRVVPQTALP LVGVSRGKER RPLSDAYATF ALMMSISDSL GTNCTFCHNA DATA SEQUENCE QTFESWGKKS TPQRAIAWWG IRMVRDLNMN YLAPLNASLP ASRLGRQGEA DATA SEQUENCE PQADCRTCHQ GVTKPLFGAS RLKDYPELGP IK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.613 174.990 -0.628 0.000 1.270 1 C CA 0.000 58.818 59.018 -0.333 0.000 1.963 1 C CB 0.000 27.504 27.740 -0.393 0.000 2.134 2 F N 1.283 121.191 119.950 -0.071 0.000 2.645 2 F HA 0.571 5.098 4.527 -0.000 0.000 0.310 2 F C -0.114 175.611 175.800 -0.125 0.000 1.102 2 F CA -0.553 57.395 58.000 -0.087 0.000 0.952 2 F CB 1.397 40.362 39.000 -0.058 0.000 1.326 2 F HN 0.188 nan 8.300 nan 0.000 0.456 3 E N 2.175 122.412 120.200 0.063 0.000 2.145 3 E HA 0.421 4.771 4.350 -0.000 0.000 0.270 3 E C -2.484 174.101 176.600 -0.025 0.000 0.906 3 E CA -1.972 54.310 56.400 -0.196 0.000 0.761 3 E CB 1.255 30.607 29.700 -0.579 0.000 1.116 3 E HN 0.173 nan 8.360 nan 0.000 0.408 4 P HA 0.087 nan 4.420 nan 0.000 0.268 4 P C -2.341 175.064 177.300 0.174 0.000 1.205 4 P CA -0.880 62.296 63.100 0.127 0.000 0.771 4 P CB 0.007 31.788 31.700 0.135 0.000 0.858 5 P HA 0.261 nan 4.420 nan 0.000 0.277 5 P C -2.236 175.102 177.300 0.064 0.000 1.271 5 P CA -1.149 62.000 63.100 0.082 0.000 0.795 5 P CB -0.620 31.102 31.700 0.037 0.000 1.101 6 P HA 0.378 nan 4.420 nan 0.000 0.276 6 P C -1.171 176.165 177.300 0.061 0.000 1.261 6 P CA -0.389 62.734 63.100 0.039 0.000 0.800 6 P CB 0.569 32.280 31.700 0.019 0.000 1.066 7 A N 0.383 123.237 122.820 0.057 0.000 2.350 7 A HA 0.574 4.894 4.320 -0.000 0.000 0.324 7 A C -0.114 177.497 177.584 0.045 0.000 1.118 7 A CA -0.523 51.558 52.037 0.072 0.000 0.783 7 A CB 0.740 19.786 19.000 0.076 0.000 1.236 7 A HN 0.467 nan 8.150 nan 0.000 0.457 8 T N 2.504 117.084 114.554 0.044 0.000 2.780 8 T HA 0.557 4.907 4.350 -0.000 0.000 0.294 8 T C 0.273 174.998 174.700 0.041 0.000 0.949 8 T CA 0.291 62.413 62.100 0.035 0.000 1.074 8 T CB 0.464 69.352 68.868 0.033 0.000 0.910 8 T HN 0.927 nan 8.240 nan 0.000 0.501 9 T N 0.030 114.605 114.554 0.036 0.000 2.893 9 T HA 0.754 5.104 4.350 -0.000 0.000 0.293 9 T C -0.014 174.711 174.700 0.041 0.000 1.027 9 T CA -0.950 61.173 62.100 0.039 0.000 0.988 9 T CB 1.766 70.653 68.868 0.032 0.000 1.043 9 T HN 0.573 nan 8.240 nan 0.000 0.461 10 T N -0.058 114.528 114.554 0.054 0.000 2.927 10 T HA 0.646 4.995 4.350 -0.000 0.000 0.286 10 T C -0.685 174.046 174.700 0.051 0.000 1.040 10 T CA -0.908 61.227 62.100 0.058 0.000 1.010 10 T CB 1.947 70.868 68.868 0.088 0.000 1.177 10 T HN 0.838 nan 8.240 nan 0.000 0.546 11 Q N 0.209 120.034 119.800 0.042 0.000 2.331 11 Q HA 0.497 4.837 4.340 -0.000 0.000 0.267 11 Q C -0.009 176.010 176.000 0.031 0.000 1.006 11 Q CA -0.634 55.185 55.803 0.026 0.000 0.818 11 Q CB 1.577 30.316 28.738 0.002 0.000 1.276 11 Q HN 1.008 nan 8.270 nan 0.000 0.450 12 T N -0.503 114.069 114.554 0.031 0.000 3.043 12 T HA 0.452 4.802 4.350 -0.000 0.000 0.272 12 T C 0.402 175.106 174.700 0.007 0.000 0.990 12 T CA 0.145 62.250 62.100 0.009 0.000 0.897 12 T CB 0.763 69.631 68.868 -0.000 0.000 1.111 12 T HN 0.495 nan 8.240 nan 0.000 0.529 13 G N 0.606 109.422 108.800 0.027 0.000 2.798 13 G HA2 0.571 4.531 3.960 -0.000 0.000 0.286 13 G HA3 0.571 4.531 3.960 -0.000 0.000 0.286 13 G C -1.427 173.529 174.900 0.093 0.000 1.389 13 G CA -1.125 44.009 45.100 0.057 0.000 0.894 13 G HN 0.180 nan 8.290 nan 0.000 0.488 14 F N 1.967 121.905 119.950 -0.020 0.000 2.602 14 F HA 0.266 4.793 4.527 -0.000 0.000 0.367 14 F C 1.769 177.561 175.800 -0.013 0.000 1.126 14 F CA -0.644 57.346 58.000 -0.016 0.000 1.321 14 F CB 0.575 39.563 39.000 -0.020 0.000 1.094 14 F HN 0.537 nan 8.300 nan 0.000 0.594 15 R N 3.651 123.657 120.500 -0.823 0.000 2.523 15 R HA 0.308 4.648 4.340 -0.000 0.000 0.281 15 R C 0.857 176.914 176.300 -0.406 0.000 0.969 15 R CA 0.526 56.275 56.100 -0.586 0.000 1.093 15 R CB -0.759 29.155 30.300 -0.644 0.000 0.917 15 R HN 1.151 nan 8.270 nan 0.000 0.408 16 G N 2.066 110.759 108.800 -0.178 0.000 2.176 16 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 16 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 16 G C 0.412 175.305 174.900 -0.012 0.000 0.979 16 G CA 0.180 45.234 45.100 -0.076 0.000 0.641 16 G HN 0.569 nan 8.290 nan 0.000 0.530 17 L N 0.390 121.614 121.223 0.002 0.000 2.640 17 L HA 0.413 4.753 4.340 -0.000 0.000 0.230 17 L C 1.785 178.658 176.870 0.006 0.000 1.123 17 L CA 0.664 55.519 54.840 0.024 0.000 0.900 17 L CB 0.385 42.479 42.059 0.058 0.000 1.146 17 L HN 0.511 nan 8.230 nan 0.000 0.484 18 S N 0.960 116.658 115.700 -0.002 0.000 3.682 18 S HA -0.205 4.265 4.470 -0.000 0.000 0.354 18 S C 0.185 174.795 174.600 0.018 0.000 1.034 18 S CA 0.557 58.759 58.200 0.004 0.000 1.084 18 S CB -0.920 62.283 63.200 0.004 0.000 0.903 18 S HN 0.359 nan 8.310 nan 0.000 0.470 19 M N 1.045 120.658 119.600 0.021 0.000 2.205 19 M HA 0.629 5.109 4.480 -0.000 0.000 0.344 19 M C 0.610 176.940 176.300 0.050 0.000 1.085 19 M CA 0.389 55.712 55.300 0.038 0.000 1.001 19 M CB 1.899 34.518 32.600 0.032 0.000 1.626 19 M HN 0.549 nan 8.290 nan 0.000 0.442 20 G N 2.125 110.972 108.800 0.079 0.000 2.336 20 G HA2 0.130 4.090 3.960 -0.000 0.000 0.300 20 G HA3 0.130 4.090 3.960 -0.000 0.000 0.300 20 G C -1.849 173.121 174.900 0.116 0.000 1.375 20 G CA -1.029 44.130 45.100 0.099 0.000 0.885 20 G HN 0.620 nan 8.290 nan 0.000 0.599 21 E N -1.192 119.084 120.200 0.127 0.000 2.349 21 E HA 0.519 4.869 4.350 -0.000 0.000 0.265 21 E C -0.596 176.037 176.600 0.055 0.000 1.064 21 E CA -0.601 55.850 56.400 0.084 0.000 0.886 21 E CB 2.257 31.999 29.700 0.069 0.000 1.036 21 E HN 0.287 nan 8.360 nan 0.000 0.413 22 V N 3.933 123.869 119.914 0.036 0.000 2.462 22 V HA 0.219 4.339 4.120 -0.000 0.000 0.288 22 V C -0.950 175.168 176.094 0.039 0.000 1.020 22 V CA -0.758 61.566 62.300 0.039 0.000 0.857 22 V CB 0.786 32.631 31.823 0.038 0.000 1.013 22 V HN 0.429 nan 8.190 nan 0.000 0.431 23 L N 3.066 124.320 121.223 0.052 0.000 2.342 23 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 23 L C -0.367 176.572 176.870 0.115 0.000 1.008 23 L CA -0.737 54.143 54.840 0.068 0.000 0.818 23 L CB 1.565 43.654 42.059 0.051 0.000 1.296 23 L HN 0.691 nan 8.230 nan 0.000 0.427 24 H N 3.549 122.630 119.070 0.019 0.000 2.594 24 H HA 0.329 4.885 4.556 -0.000 0.000 0.304 24 H C -1.926 173.419 175.328 0.028 0.000 1.068 24 H CA -1.640 54.422 56.048 0.023 0.000 1.308 24 H CB 1.427 31.202 29.762 0.020 0.000 1.409 24 H HN 0.270 nan 8.280 nan 0.000 0.460 25 P HA -0.263 nan 4.420 nan 0.000 0.216 25 P C 1.124 178.288 177.300 -0.226 0.000 1.157 25 P CA 2.510 65.486 63.100 -0.206 0.000 0.880 25 P CB 0.106 31.695 31.700 -0.185 0.000 0.791 26 A N -1.184 121.380 122.820 -0.426 0.000 1.908 26 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 26 A C 2.265 179.823 177.584 -0.043 0.000 1.181 26 A CA 2.620 54.539 52.037 -0.198 0.000 0.627 26 A CB -1.898 17.006 19.000 -0.161 0.000 0.818 26 A HN 0.189 nan 8.150 nan 0.000 0.445 27 T N -0.368 114.201 114.554 0.025 0.000 2.746 27 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 27 T C 1.884 176.637 174.700 0.087 0.000 1.039 27 T CA 1.562 63.722 62.100 0.100 0.000 1.142 27 T CB -0.453 68.508 68.868 0.154 0.000 0.866 27 T HN 0.175 nan 8.240 nan 0.000 0.444 28 V N 2.638 122.597 119.914 0.076 0.000 2.343 28 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 28 V C 2.488 178.628 176.094 0.077 0.000 1.051 28 V CA 2.126 64.508 62.300 0.136 0.000 1.036 28 V CB -0.654 31.240 31.823 0.117 0.000 0.654 28 V HN 0.606 nan 8.190 nan 0.000 0.451 29 K N 2.198 122.596 120.400 -0.003 0.000 2.097 29 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 29 K C 1.985 178.568 176.600 -0.028 0.000 1.050 29 K CA 1.855 58.111 56.287 -0.052 0.000 0.938 29 K CB -0.855 31.613 32.500 -0.054 0.000 0.718 29 K HN 0.286 nan 8.250 nan 0.000 0.442 30 A N 1.368 124.198 122.820 0.016 0.000 1.933 30 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 30 A C 1.959 179.581 177.584 0.063 0.000 1.175 30 A CA 1.699 53.757 52.037 0.036 0.000 0.628 30 A CB -0.418 18.613 19.000 0.052 0.000 0.814 30 A HN 0.404 nan 8.150 nan 0.000 0.444 31 K N -0.424 120.044 120.400 0.113 0.000 2.116 31 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 31 K C 2.037 178.750 176.600 0.188 0.000 1.052 31 K CA 1.170 57.584 56.287 0.213 0.000 0.952 31 K CB -0.099 32.607 32.500 0.343 0.000 0.729 31 K HN 0.374 nan 8.250 nan 0.000 0.446 32 K N 1.198 121.530 120.400 -0.113 0.000 2.057 32 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 32 K C 1.960 178.458 176.600 -0.170 0.000 1.049 32 K CA 1.484 57.460 56.287 -0.518 0.000 0.931 32 K CB 0.038 32.154 32.500 -0.641 0.000 0.714 32 K HN 0.191 nan 8.250 nan 0.000 0.440 33 E N 0.183 120.338 120.200 -0.075 0.000 2.051 33 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 33 E C 2.164 178.788 176.600 0.039 0.000 0.991 33 E CA 0.870 57.261 56.400 -0.016 0.000 0.799 33 E CB -0.018 29.680 29.700 -0.004 0.000 0.748 33 E HN 0.191 nan 8.360 nan 0.000 0.449 34 R N 0.991 121.531 120.500 0.066 0.000 2.083 34 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 34 R C 1.294 177.676 176.300 0.137 0.000 1.137 34 R CA 1.947 58.107 56.100 0.100 0.000 0.951 34 R CB -0.058 30.306 30.300 0.107 0.000 0.851 34 R HN 0.075 nan 8.270 nan 0.000 0.434 35 D N 0.122 120.618 120.400 0.161 0.000 2.269 35 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 35 D C 1.480 177.911 176.300 0.217 0.000 0.963 35 D CA 1.072 55.200 54.000 0.214 0.000 0.864 35 D CB -0.028 40.967 40.800 0.324 0.000 0.936 35 D HN 0.380 nan 8.370 nan 0.000 0.505 36 A N 0.580 123.478 122.820 0.130 0.000 2.121 36 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 36 A C 1.841 179.510 177.584 0.141 0.000 1.154 36 A CA 0.746 52.849 52.037 0.109 0.000 0.679 36 A CB -0.466 18.553 19.000 0.032 0.000 0.795 36 A HN 0.225 nan 8.150 nan 0.000 0.458 37 Q N -1.309 118.592 119.800 0.168 0.000 2.541 37 Q HA -0.093 4.247 4.340 -0.000 0.000 0.215 37 Q C -0.204 175.888 176.000 0.153 0.000 0.977 37 Q CA -0.048 55.853 55.803 0.163 0.000 0.934 37 Q CB -0.261 28.595 28.738 0.196 0.000 0.988 37 Q HN 0.660 nan 8.270 nan 0.000 0.521 38 Y N 3.003 123.307 120.300 0.007 0.000 2.770 38 Y HA 0.029 4.579 4.550 -0.000 0.000 0.342 38 Y C -2.086 173.688 175.900 -0.209 0.000 1.221 38 Y CA -2.993 54.951 58.100 -0.259 0.000 1.560 38 Y CB -0.087 38.365 38.460 -0.014 0.000 1.213 38 Y HN 0.031 nan 8.280 nan 0.000 0.525 39 P HA 0.021 nan 4.420 nan 0.000 0.265 39 P C -2.463 174.824 177.300 -0.022 0.000 1.187 39 P CA -0.570 62.538 63.100 0.013 0.000 0.766 39 P CB 0.121 31.845 31.700 0.039 0.000 0.820 40 P HA 0.128 nan 4.420 nan 0.000 0.274 40 P C -0.739 176.571 177.300 0.016 0.000 1.246 40 P CA -0.329 62.742 63.100 -0.047 0.000 0.795 40 P CB 0.586 32.265 31.700 -0.034 0.000 1.006 41 A N 2.429 125.262 122.820 0.022 0.000 2.498 41 A HA 0.210 4.530 4.320 -0.000 0.000 0.239 41 A C 0.601 178.197 177.584 0.019 0.000 1.068 41 A CA -0.247 51.839 52.037 0.083 0.000 0.766 41 A CB -0.690 18.276 19.000 -0.056 0.000 1.003 41 A HN 0.522 nan 8.150 nan 0.000 0.497 42 L N 1.589 122.847 121.223 0.059 0.000 2.439 42 L HA 0.349 4.689 4.340 -0.000 0.000 0.269 42 L C 1.227 178.062 176.870 -0.058 0.000 1.179 42 L CA -0.352 54.488 54.840 -0.000 0.000 0.828 42 L CB 0.569 42.644 42.059 0.027 0.000 1.106 42 L HN 0.873 nan 8.230 nan 0.000 0.467 43 A N 2.453 125.246 122.820 -0.045 0.000 2.561 43 A HA 0.355 4.675 4.320 -0.000 0.000 0.234 43 A C 0.492 178.039 177.584 -0.062 0.000 1.055 43 A CA 0.115 52.122 52.037 -0.051 0.000 0.756 43 A CB 0.010 18.990 19.000 -0.033 0.000 0.986 43 A HN 0.823 nan 8.150 nan 0.000 0.505 44 A N 1.541 124.319 122.820 -0.070 0.000 2.445 44 A HA 0.508 4.828 4.320 -0.000 0.000 0.242 44 A C 0.443 178.005 177.584 -0.036 0.000 1.075 44 A CA 0.338 52.333 52.037 -0.069 0.000 0.777 44 A CB -0.122 18.837 19.000 -0.068 0.000 1.013 44 A HN 2.196 nan 8.150 nan 0.000 0.493 45 V N -0.202 119.698 119.914 -0.023 0.000 2.769 45 V HA 0.628 4.748 4.120 -0.000 0.000 0.312 45 V C -0.120 175.975 176.094 0.002 0.000 1.061 45 V CA -1.150 61.148 62.300 -0.004 0.000 0.931 45 V CB 1.520 33.351 31.823 0.013 0.000 1.010 45 V HN 0.927 nan 8.190 nan 0.000 0.433 46 K N 3.000 123.403 120.400 0.005 0.000 2.349 46 K HA 0.613 4.933 4.320 -0.000 0.000 0.288 46 K C 0.280 176.889 176.600 0.015 0.000 1.058 46 K CA 0.036 56.327 56.287 0.006 0.000 0.953 46 K CB 0.932 33.434 32.500 0.004 0.000 0.997 46 K HN 1.181 nan 8.250 nan 0.000 0.477 47 A N 4.899 127.730 122.820 0.017 0.000 2.476 47 A HA 0.070 4.390 4.320 -0.000 0.000 0.275 47 A C -0.348 177.246 177.584 0.017 0.000 1.133 47 A CA 0.164 52.215 52.037 0.025 0.000 0.797 47 A CB -0.066 18.950 19.000 0.027 0.000 1.081 47 A HN 0.875 nan 8.150 nan 0.000 0.510 48 E N 2.570 122.780 120.200 0.016 0.000 2.290 48 E HA 0.545 4.895 4.350 -0.000 0.000 0.274 48 E C -0.017 176.583 176.600 0.000 0.000 0.889 48 E CA 0.113 56.517 56.400 0.007 0.000 0.760 48 E CB 1.538 31.241 29.700 0.005 0.000 1.206 48 E HN 1.735 nan 8.360 nan 0.000 0.419 49 G N 3.502 112.298 108.800 -0.007 0.000 2.498 49 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.651 49 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.651 49 G C -2.673 172.213 174.900 -0.024 0.000 1.284 49 G CA -0.547 44.541 45.100 -0.021 0.000 0.950 49 G HN 0.539 nan 8.290 nan 0.000 0.511 50 P HA 0.461 nan 4.420 nan 0.000 0.276 50 P C -2.598 174.672 177.300 -0.049 0.000 1.244 50 P CA -1.194 61.880 63.100 -0.043 0.000 0.801 50 P CB 0.813 32.479 31.700 -0.058 0.000 1.006 51 P HA -0.042 nan 4.420 nan 0.000 0.271 51 P C 1.295 178.554 177.300 -0.068 0.000 1.216 51 P CA -0.095 62.993 63.100 -0.020 0.000 0.776 51 P CB 0.605 32.307 31.700 0.004 0.000 0.881 52 V N 0.802 120.670 119.914 -0.078 0.000 2.982 52 V HA -0.229 3.891 4.120 -0.000 0.000 0.265 52 V C 2.063 178.093 176.094 -0.106 0.000 1.122 52 V CA 2.073 64.270 62.300 -0.172 0.000 1.143 52 V CB -2.197 29.519 31.823 -0.178 0.000 0.726 52 V HN 0.624 nan 8.190 nan 0.000 0.507 53 S N -0.166 115.509 115.700 -0.043 0.000 2.442 53 S HA -0.223 4.247 4.470 -0.000 0.000 0.236 53 S C 1.853 176.436 174.600 -0.029 0.000 1.007 53 S CA 1.561 59.755 58.200 -0.011 0.000 0.965 53 S CB -0.382 62.825 63.200 0.012 0.000 0.773 53 S HN 0.781 nan 8.310 nan 0.000 0.504 54 Q N 0.338 120.101 119.800 -0.062 0.000 2.274 54 Q HA 0.152 4.492 4.340 -0.000 0.000 0.198 54 Q C 2.402 178.331 176.000 -0.118 0.000 0.955 54 Q CA 0.854 56.616 55.803 -0.069 0.000 0.859 54 Q CB -0.266 28.433 28.738 -0.065 0.000 0.956 54 Q HN 0.428 nan 8.270 nan 0.000 0.516 55 V N 0.602 120.390 119.914 -0.211 0.000 2.233 55 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 55 V C 0.931 176.794 176.094 -0.385 0.000 1.050 55 V CA 1.624 63.703 62.300 -0.368 0.000 1.010 55 V CB -0.548 30.902 31.823 -0.621 0.000 0.637 55 V HN 0.180 nan 8.190 nan 0.000 0.444 56 Y N 0.074 120.295 120.300 -0.131 0.000 2.340 56 Y HA 0.306 4.856 4.550 -0.000 0.000 0.327 56 Y C 1.436 177.292 175.900 -0.072 0.000 1.321 56 Y CA -0.731 57.294 58.100 -0.124 0.000 1.433 56 Y CB 0.436 38.760 38.460 -0.227 0.000 1.373 56 Y HN -0.079 nan 8.280 nan 0.000 0.538 57 K N -0.107 120.391 120.400 0.164 0.000 2.244 57 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 57 K C 0.230 176.882 176.600 0.086 0.000 1.052 57 K CA 0.767 57.108 56.287 0.090 0.000 0.980 57 K CB 0.235 32.778 32.500 0.072 0.000 0.838 57 K HN 0.352 nan 8.250 nan 0.000 0.481 58 N N 0.990 119.756 118.700 0.110 0.000 2.644 58 N HA 0.095 4.835 4.740 -0.000 0.000 0.313 58 N C -1.775 173.838 175.510 0.173 0.000 1.863 58 N CA -0.145 52.983 53.050 0.130 0.000 0.918 58 N CB 0.838 39.404 38.487 0.131 0.000 1.320 58 N HN -0.231 nan 8.380 nan 0.000 0.490 59 V N 2.403 122.394 119.914 0.130 0.000 2.294 59 V HA 0.301 4.421 4.120 -0.000 0.000 0.272 59 V C 0.873 177.047 176.094 0.133 0.000 1.027 59 V CA -0.467 61.917 62.300 0.141 0.000 0.823 59 V CB 1.307 33.163 31.823 0.055 0.000 1.030 59 V HN 0.237 nan 8.190 nan 0.000 0.457 60 K N 3.016 123.504 120.400 0.147 0.000 2.334 60 K HA 0.164 4.484 4.320 -0.000 0.000 0.195 60 K C 1.283 177.953 176.600 0.118 0.000 1.045 60 K CA 0.594 56.953 56.287 0.120 0.000 1.004 60 K CB 0.742 33.311 32.500 0.116 0.000 0.837 60 K HN 0.532 nan 8.250 nan 0.000 0.510 61 V N 0.500 120.498 119.914 0.139 0.000 2.743 61 V HA 0.075 4.195 4.120 -0.000 0.000 0.237 61 V C 1.632 177.821 176.094 0.158 0.000 1.113 61 V CA 0.468 62.847 62.300 0.132 0.000 1.141 61 V CB -0.003 31.888 31.823 0.113 0.000 0.873 61 V HN 0.031 nan 8.190 nan 0.000 0.486 62 L N 1.403 122.764 121.223 0.230 0.000 2.688 62 L HA 0.298 4.637 4.340 -0.000 0.000 0.234 62 L C 2.158 179.204 176.870 0.294 0.000 1.192 62 L CA 0.499 55.512 54.840 0.287 0.000 0.984 62 L CB -0.634 41.648 42.059 0.373 0.000 1.232 62 L HN 0.407 nan 8.230 nan 0.000 0.465 63 G N 1.460 110.372 108.800 0.187 0.000 2.479 63 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 63 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 63 G C 1.213 176.169 174.900 0.095 0.000 1.115 63 G CA 0.990 46.159 45.100 0.114 0.000 0.757 63 G HN 0.676 nan 8.290 nan 0.000 0.560 64 N N -0.370 118.396 118.700 0.111 0.000 2.461 64 N HA 0.119 4.859 4.740 -0.000 0.000 0.188 64 N C 0.641 176.212 175.510 0.101 0.000 1.134 64 N CA 0.009 53.112 53.050 0.088 0.000 0.878 64 N CB -0.112 38.422 38.487 0.080 0.000 0.972 64 N HN 0.267 nan 8.380 nan 0.000 0.456 65 L N 0.898 122.214 121.223 0.154 0.000 2.375 65 L HA 0.308 4.648 4.340 -0.000 0.000 0.271 65 L C 0.846 177.805 176.870 0.148 0.000 1.107 65 L CA -0.926 54.020 54.840 0.177 0.000 0.806 65 L CB 1.054 43.283 42.059 0.284 0.000 1.146 65 L HN 0.196 nan 8.230 nan 0.000 0.447 66 T N -2.492 112.134 114.554 0.120 0.000 2.766 66 T HA 0.047 4.397 4.350 -0.000 0.000 0.295 66 T C 0.933 175.715 174.700 0.137 0.000 1.024 66 T CA -0.472 61.676 62.100 0.081 0.000 1.018 66 T CB 1.232 70.134 68.868 0.057 0.000 1.002 66 T HN 0.744 nan 8.240 nan 0.000 0.532 67 E N 0.640 120.887 120.200 0.079 0.000 2.070 67 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 67 E C 2.385 179.119 176.600 0.222 0.000 1.004 67 E CA 1.367 57.857 56.400 0.150 0.000 0.805 67 E CB -0.588 29.126 29.700 0.023 0.000 0.744 67 E HN 0.817 nan 8.360 nan 0.000 0.451 68 A N 0.961 123.862 122.820 0.135 0.000 1.908 68 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 68 A C 1.916 179.577 177.584 0.129 0.000 1.181 68 A CA 1.832 53.938 52.037 0.114 0.000 0.627 68 A CB -0.543 18.497 19.000 0.067 0.000 0.818 68 A HN 0.325 nan 8.150 nan 0.000 0.445 69 E N -1.453 118.832 120.200 0.141 0.000 2.051 69 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 69 E C 1.803 178.507 176.600 0.173 0.000 0.991 69 E CA 1.251 57.732 56.400 0.135 0.000 0.799 69 E CB -0.311 29.468 29.700 0.131 0.000 0.748 69 E HN 0.663 nan 8.360 nan 0.000 0.449 70 F N 1.612 121.620 119.950 0.097 0.000 2.065 70 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 70 F C 1.996 177.833 175.800 0.063 0.000 1.112 70 F CA 1.462 59.523 58.000 0.102 0.000 1.212 70 F CB -0.121 38.982 39.000 0.171 0.000 0.975 70 F HN -0.080 nan 8.300 nan 0.000 0.476 71 L N -0.166 121.204 121.223 0.244 0.000 2.131 71 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 71 L C 2.614 179.473 176.870 -0.019 0.000 1.092 71 L CA 1.399 56.297 54.840 0.096 0.000 0.759 71 L CB -0.666 41.485 42.059 0.154 0.000 0.903 71 L HN 0.140 nan 8.230 nan 0.000 0.435 72 R N -0.112 120.396 120.500 0.013 0.000 2.081 72 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 72 R C 2.188 178.457 176.300 -0.052 0.000 1.131 72 R CA 2.009 58.111 56.100 0.003 0.000 0.960 72 R CB -0.268 30.063 30.300 0.051 0.000 0.856 72 R HN 0.206 nan 8.270 nan 0.000 0.436 73 T N 1.102 115.604 114.554 -0.087 0.000 2.788 73 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 73 T C 1.769 176.281 174.700 -0.314 0.000 1.044 73 T CA 1.321 63.310 62.100 -0.185 0.000 1.139 73 T CB -0.047 68.695 68.868 -0.211 0.000 0.867 73 T HN 0.172 nan 8.240 nan 0.000 0.454 74 M N 1.220 120.620 119.600 -0.333 0.000 2.229 74 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 74 M C 2.442 178.609 176.300 -0.222 0.000 1.063 74 M CA 1.321 56.455 55.300 -0.277 0.000 1.114 74 M CB -1.464 30.998 32.600 -0.230 0.000 1.387 74 M HN 0.254 nan 8.290 nan 0.000 0.420 75 T N 0.940 115.369 114.554 -0.209 0.000 2.812 75 T HA -0.003 4.347 4.350 -0.000 0.000 0.264 75 T C 1.940 176.430 174.700 -0.351 0.000 1.042 75 T CA 1.441 63.419 62.100 -0.204 0.000 1.140 75 T CB -0.242 68.542 68.868 -0.140 0.000 0.870 75 T HN 0.454 nan 8.240 nan 0.000 0.445 76 A N 1.409 123.914 122.820 -0.525 0.000 1.877 76 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 76 A C 2.294 179.187 177.584 -1.152 0.000 1.186 76 A CA 1.175 52.556 52.037 -1.093 0.000 0.620 76 A CB -0.874 17.190 19.000 -1.561 0.000 0.822 76 A HN 0.488 nan 8.150 nan 0.000 0.443 77 I N -0.156 120.017 120.570 -0.662 0.000 2.194 77 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 77 I C 2.534 178.551 176.117 -0.167 0.000 1.093 77 I CA 1.922 63.074 61.300 -0.246 0.000 1.355 77 I CB -0.596 37.307 38.000 -0.162 0.000 1.046 77 I HN 0.301 nan 8.210 nan 0.000 0.413 78 T N -0.505 113.928 114.554 -0.202 0.000 2.821 78 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 78 T C 1.773 176.404 174.700 -0.115 0.000 1.046 78 T CA 1.459 63.485 62.100 -0.123 0.000 1.139 78 T CB -0.212 68.598 68.868 -0.097 0.000 0.871 78 T HN 0.439 nan 8.240 nan 0.000 0.454 79 E N -0.582 119.495 120.200 -0.205 0.000 2.152 79 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 79 E C 1.729 178.354 176.600 0.042 0.000 0.983 79 E CA 0.802 57.115 56.400 -0.146 0.000 0.818 79 E CB 0.031 29.568 29.700 -0.273 0.000 0.758 79 E HN 0.531 nan 8.360 nan 0.000 0.467 80 W N -0.104 121.203 121.300 0.013 0.000 2.481 80 W HA 0.027 4.687 4.660 0.000 0.000 0.293 80 W C 1.995 178.568 176.519 0.090 0.000 1.201 80 W CA 0.311 57.741 57.345 0.142 0.000 1.328 80 W CB -0.570 28.961 29.460 0.119 0.000 1.112 80 W HN 0.036 nan 8.180 nan 0.000 0.546 81 V N 0.013 120.024 119.914 0.163 0.000 2.581 81 V HA -0.003 4.117 4.120 -0.000 0.000 0.240 81 V C 1.066 177.072 176.094 -0.146 0.000 1.054 81 V CA 1.594 63.844 62.300 -0.083 0.000 1.076 81 V CB -0.614 31.044 31.823 -0.276 0.000 0.748 81 V HN 0.104 nan 8.190 nan 0.000 0.474 82 S N -0.106 115.506 115.700 -0.147 0.000 2.204 82 S HA 0.329 4.799 4.470 -0.000 0.000 0.178 82 S C -1.547 172.985 174.600 -0.112 0.000 1.493 82 S CA -0.878 57.187 58.200 -0.226 0.000 1.266 82 S CB 0.922 63.899 63.200 -0.373 0.000 1.232 82 S HN 0.328 nan 8.310 nan 0.000 0.406 83 P HA -0.150 nan 4.420 nan 0.000 0.216 83 P C 1.215 178.499 177.300 -0.027 0.000 1.153 83 P CA 1.250 64.333 63.100 -0.028 0.000 0.848 83 P CB 0.153 31.859 31.700 0.010 0.000 0.787 84 Q N 0.187 119.966 119.800 -0.036 0.000 2.119 84 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 84 Q C 1.989 177.979 176.000 -0.016 0.000 0.972 84 Q CA 1.486 57.275 55.803 -0.023 0.000 0.847 84 Q CB -0.464 28.259 28.738 -0.026 0.000 0.903 84 Q HN 0.379 nan 8.270 nan 0.000 0.433 85 E N -0.179 119.996 120.200 -0.042 0.000 2.170 85 E HA 0.171 4.521 4.350 -0.000 0.000 0.191 85 E C 0.943 177.579 176.600 0.059 0.000 0.981 85 E CA 0.721 57.137 56.400 0.026 0.000 0.830 85 E CB -0.125 29.593 29.700 0.030 0.000 0.775 85 E HN 0.392 nan 8.360 nan 0.000 0.470 86 G N -0.486 108.330 108.800 0.027 0.000 2.698 86 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.225 86 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.225 86 G C 0.985 175.931 174.900 0.077 0.000 1.345 86 G CA -0.523 44.599 45.100 0.037 0.000 0.871 86 G HN 0.217 nan 8.290 nan 0.000 0.540 87 C N 0.002 119.346 119.300 0.073 0.000 2.411 87 C HA -0.003 4.457 4.460 -0.000 0.000 0.279 87 C C 3.243 178.343 174.990 0.183 0.000 1.288 87 C CA 2.421 61.514 59.018 0.126 0.000 1.764 87 C CB -1.695 26.096 27.740 0.084 0.000 1.974 87 C HN 1.279 nan 8.230 nan 0.000 0.498 88 T N -2.298 112.335 114.554 0.132 0.000 3.155 88 T HA -0.169 4.181 4.350 -0.000 0.000 0.264 88 T C 1.356 176.103 174.700 0.079 0.000 1.160 88 T CA 0.791 62.959 62.100 0.113 0.000 1.075 88 T CB -0.648 68.263 68.868 0.071 0.000 0.921 88 T HN 0.612 nan 8.240 nan 0.000 0.533 89 Y N 1.091 121.386 120.300 -0.008 0.000 2.242 89 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 89 Y C 2.098 177.930 175.900 -0.113 0.000 1.137 89 Y CA 0.566 58.629 58.100 -0.061 0.000 1.181 89 Y CB -0.249 38.170 38.460 -0.069 0.000 0.989 89 Y HN 0.385 nan 8.280 nan 0.000 0.527 90 C N -0.639 118.611 119.300 -0.084 0.000 3.228 90 C HA 0.316 4.775 4.460 -0.000 0.000 0.290 90 C C 0.057 174.915 174.990 -0.220 0.000 1.301 90 C CA -0.482 58.406 59.018 -0.216 0.000 1.703 90 C CB -0.931 26.664 27.740 -0.241 0.000 2.141 90 C HN 0.294 nan 8.230 nan 0.000 0.656 91 H N 0.953 120.046 119.070 0.040 0.000 2.621 91 H HA 0.303 4.859 4.556 -0.000 0.000 0.360 91 H C -1.157 174.167 175.328 -0.006 0.000 1.163 91 H CA -0.101 55.976 56.048 0.049 0.000 1.194 91 H CB 1.288 31.087 29.762 0.062 0.000 1.649 91 H HN 0.127 nan 8.280 nan 0.000 0.532 92 D N 1.613 122.097 120.400 0.139 0.000 2.295 92 D HA -0.041 4.599 4.640 -0.000 0.000 0.248 92 D C 1.028 177.361 176.300 0.055 0.000 1.154 92 D CA -0.066 53.964 54.000 0.051 0.000 0.857 92 D CB 1.191 41.999 40.800 0.013 0.000 1.117 92 D HN 0.573 nan 8.370 nan 0.000 0.468 93 E N 3.186 123.408 120.200 0.037 0.000 2.233 93 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 93 E C 0.643 177.249 176.600 0.010 0.000 1.004 93 E CA 1.465 57.879 56.400 0.024 0.000 0.819 93 E CB 0.143 29.854 29.700 0.018 0.000 0.738 93 E HN 0.448 nan 8.360 nan 0.000 0.478 94 N N -0.142 118.563 118.700 0.009 0.000 2.205 94 N HA 0.030 4.770 4.740 -0.000 0.000 0.201 94 N C -0.577 174.934 175.510 0.002 0.000 1.128 94 N CA 0.095 53.147 53.050 0.004 0.000 0.867 94 N CB 0.506 38.995 38.487 0.003 0.000 0.996 94 N HN 0.015 nan 8.380 nan 0.000 0.503 95 N N 0.687 119.391 118.700 0.005 0.000 2.875 95 N HA 0.138 4.878 4.740 -0.000 0.000 0.253 95 N C 0.004 175.527 175.510 0.022 0.000 1.296 95 N CA -0.209 52.844 53.050 0.005 0.000 0.816 95 N CB 0.426 38.911 38.487 -0.004 0.000 1.504 95 N HN -0.146 nan 8.380 nan 0.000 0.582 96 L N 1.042 122.265 121.223 -0.001 0.000 2.622 96 L HA 0.163 4.503 4.340 -0.000 0.000 0.233 96 L C 1.603 178.553 176.870 0.132 0.000 1.156 96 L CA 0.924 55.761 54.840 -0.005 0.000 0.866 96 L CB -0.153 41.774 42.059 -0.219 0.000 0.980 96 L HN 0.545 nan 8.230 nan 0.000 0.448 97 A N -1.218 121.639 122.820 0.062 0.000 2.348 97 A HA 0.090 4.410 4.320 -0.000 0.000 0.224 97 A C 1.179 178.701 177.584 -0.102 0.000 1.227 97 A CA -0.056 52.010 52.037 0.047 0.000 0.885 97 A CB 0.160 19.185 19.000 0.041 0.000 0.933 97 A HN 0.223 nan 8.150 nan 0.000 0.506 98 S N 0.468 116.089 115.700 -0.132 0.000 2.549 98 S HA 0.158 4.628 4.470 -0.000 0.000 0.279 98 S C 0.438 174.688 174.600 -0.583 0.000 1.321 98 S CA -0.179 57.878 58.200 -0.238 0.000 1.054 98 S CB 0.387 63.512 63.200 -0.125 0.000 0.899 98 S HN 0.476 nan 8.310 nan 0.000 0.497 99 E N 3.321 123.198 120.200 -0.539 0.000 2.499 99 E HA 0.207 4.557 4.350 -0.000 0.000 0.199 99 E C 1.582 178.029 176.600 -0.255 0.000 1.016 99 E CA 0.026 56.035 56.400 -0.652 0.000 0.933 99 E CB 0.157 29.631 29.700 -0.378 0.000 1.050 99 E HN 0.745 nan 8.360 nan 0.000 0.462 100 A N 1.790 124.493 122.820 -0.195 0.000 1.948 100 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 100 A C 1.157 178.705 177.584 -0.060 0.000 1.177 100 A CA 1.206 53.187 52.037 -0.094 0.000 0.636 100 A CB -0.147 18.807 19.000 -0.077 0.000 0.815 100 A HN 0.059 nan 8.150 nan 0.000 0.449 101 K N -0.275 120.070 120.400 -0.092 0.000 2.201 101 K HA 0.332 4.652 4.320 -0.000 0.000 0.278 101 K C 0.652 177.209 176.600 -0.071 0.000 1.027 101 K CA -0.095 56.125 56.287 -0.112 0.000 0.909 101 K CB 0.794 33.167 32.500 -0.210 0.000 1.062 101 K HN 0.481 nan 8.250 nan 0.000 0.465 102 Y N 2.425 122.704 120.300 -0.036 0.000 2.207 102 Y HA -0.082 4.468 4.550 -0.000 0.000 0.287 102 Y C -1.228 174.685 175.900 0.021 0.000 1.156 102 Y CA 0.622 58.724 58.100 0.004 0.000 1.182 102 Y CB -1.540 36.920 38.460 -0.001 0.000 0.979 102 Y HN 0.509 nan 8.280 nan 0.000 0.521 103 P HA -0.201 nan 4.420 nan 0.000 0.219 103 P C 1.223 178.456 177.300 -0.112 0.000 1.146 103 P CA 1.789 64.654 63.100 -0.392 0.000 0.808 103 P CB -0.330 31.011 31.700 -0.599 0.000 0.779 104 Y N 0.986 121.157 120.300 -0.216 0.000 2.089 104 Y HA -0.216 4.333 4.550 -0.000 0.000 0.282 104 Y C 2.076 177.943 175.900 -0.056 0.000 1.139 104 Y CA 1.663 59.663 58.100 -0.167 0.000 1.123 104 Y CB -1.054 37.293 38.460 -0.188 0.000 0.980 104 Y HN -0.169 nan 8.280 nan 0.000 0.493 105 V N -2.538 117.553 119.914 0.294 0.000 2.427 105 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 105 V C 2.093 178.256 176.094 0.115 0.000 1.051 105 V CA 1.685 64.118 62.300 0.221 0.000 1.048 105 V CB -1.576 30.376 31.823 0.214 0.000 0.666 105 V HN 0.266 nan 8.190 nan 0.000 0.456 106 V N 1.397 121.389 119.914 0.131 0.000 2.295 106 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 106 V C 3.167 179.304 176.094 0.072 0.000 1.049 106 V CA 2.367 64.746 62.300 0.132 0.000 1.024 106 V CB -1.460 30.484 31.823 0.202 0.000 0.648 106 V HN 0.651 nan 8.190 nan 0.000 0.447 107 A N -0.219 122.601 122.820 0.001 0.000 1.978 107 A HA -0.272 4.047 4.320 -0.000 0.000 0.220 107 A C 2.424 179.968 177.584 -0.066 0.000 1.170 107 A CA 2.091 54.095 52.037 -0.056 0.000 0.636 107 A CB -0.608 18.304 19.000 -0.147 0.000 0.810 107 A HN 0.495 nan 8.150 nan 0.000 0.448 108 R N -0.860 119.586 120.500 -0.091 0.000 2.066 108 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 108 R C 2.374 178.700 176.300 0.043 0.000 1.131 108 R CA 1.702 57.771 56.100 -0.051 0.000 0.955 108 R CB -0.220 30.061 30.300 -0.031 0.000 0.851 108 R HN 0.375 nan 8.270 nan 0.000 0.432 109 R N 0.551 121.098 120.500 0.078 0.000 2.096 109 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 109 R C 2.170 178.569 176.300 0.164 0.000 1.127 109 R CA 1.644 57.826 56.100 0.136 0.000 0.968 109 R CB -0.365 30.020 30.300 0.142 0.000 0.861 109 R HN 0.247 nan 8.270 nan 0.000 0.440 110 M N -0.167 119.503 119.600 0.116 0.000 2.213 110 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 110 M C 2.108 178.451 176.300 0.072 0.000 1.062 110 M CA 1.319 56.678 55.300 0.099 0.000 1.105 110 M CB -0.500 32.154 32.600 0.090 0.000 1.385 110 M HN 0.200 nan 8.290 nan 0.000 0.417 111 L N -0.224 121.035 121.223 0.060 0.000 2.093 111 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 111 L C 2.337 179.256 176.870 0.081 0.000 1.085 111 L CA 1.223 56.096 54.840 0.056 0.000 0.755 111 L CB -0.367 41.714 42.059 0.037 0.000 0.904 111 L HN 0.359 nan 8.230 nan 0.000 0.435 112 E N -0.406 119.864 120.200 0.117 0.000 2.046 112 E HA -0.267 4.083 4.350 -0.000 0.000 0.190 112 E C 2.157 178.848 176.600 0.152 0.000 0.982 112 E CA 1.264 57.763 56.400 0.164 0.000 0.800 112 E CB -0.138 29.697 29.700 0.224 0.000 0.756 112 E HN 0.408 nan 8.360 nan 0.000 0.449 113 M N 0.912 120.575 119.600 0.105 0.000 2.080 113 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 113 M C 2.121 178.316 176.300 -0.174 0.000 1.068 113 M CA 1.757 56.886 55.300 -0.285 0.000 1.109 113 M CB -0.212 32.214 32.600 -0.291 0.000 1.342 113 M HN 0.023 nan 8.290 nan 0.000 0.405 114 T N 0.669 115.192 114.554 -0.052 0.000 2.684 114 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 114 T C 1.689 176.399 174.700 0.016 0.000 1.036 114 T CA 1.847 63.935 62.100 -0.020 0.000 1.148 114 T CB -0.391 68.483 68.868 0.010 0.000 0.863 114 T HN 0.502 nan 8.240 nan 0.000 0.436 115 R N 0.982 121.508 120.500 0.044 0.000 2.152 115 R HA 0.097 4.437 4.340 -0.000 0.000 0.232 115 R C 2.751 179.092 176.300 0.068 0.000 1.117 115 R CA 1.049 57.188 56.100 0.065 0.000 0.981 115 R CB -0.385 29.964 30.300 0.081 0.000 0.870 115 R HN 0.366 nan 8.270 nan 0.000 0.451 116 A N 1.455 124.313 122.820 0.063 0.000 1.873 116 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 116 A C 2.143 179.812 177.584 0.142 0.000 1.186 116 A CA 1.010 53.105 52.037 0.097 0.000 0.616 116 A CB -0.405 18.652 19.000 0.096 0.000 0.823 116 A HN 0.136 nan 8.150 nan 0.000 0.442 117 I N 0.418 121.059 120.570 0.119 0.000 2.118 117 I HA -0.301 3.868 4.170 -0.000 0.000 0.241 117 I C 1.763 177.986 176.117 0.178 0.000 1.070 117 I CA 1.467 62.889 61.300 0.203 0.000 1.327 117 I CB -0.488 37.547 38.000 0.058 0.000 1.034 117 I HN 0.317 nan 8.210 nan 0.000 0.405 118 N N -0.038 118.721 118.700 0.099 0.000 2.512 118 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 118 N C 1.563 177.109 175.510 0.060 0.000 1.073 118 N CA 1.216 54.313 53.050 0.078 0.000 0.911 118 N CB -0.098 38.427 38.487 0.064 0.000 0.964 118 N HN 0.415 nan 8.380 nan 0.000 0.447 119 T N 0.056 114.642 114.554 0.054 0.000 3.071 119 T HA 0.137 4.487 4.350 -0.000 0.000 0.239 119 T C 1.309 175.982 174.700 -0.044 0.000 0.997 119 T CA 0.215 62.323 62.100 0.014 0.000 1.134 119 T CB 0.214 69.095 68.868 0.023 0.000 0.928 119 T HN 0.155 nan 8.240 nan 0.000 0.453 120 N N -0.278 118.375 118.700 -0.078 0.000 2.299 120 N HA 0.096 4.835 4.740 -0.000 0.000 0.187 120 N C -0.217 174.954 175.510 -0.565 0.000 1.099 120 N CA 0.253 53.116 53.050 -0.311 0.000 0.867 120 N CB 0.260 38.526 38.487 -0.368 0.000 0.974 120 N HN 0.479 nan 8.380 nan 0.000 0.477 121 W N 0.484 121.791 121.300 0.012 0.000 1.903 121 W HA 0.296 4.956 4.660 -0.000 0.000 0.349 121 W C 1.459 177.977 176.519 -0.003 0.000 0.814 121 W CA -0.456 56.904 57.345 0.025 0.000 2.728 121 W CB 0.294 29.793 29.460 0.065 0.000 1.621 121 W HN -0.160 nan 8.180 nan 0.000 0.644 122 T N 0.348 114.925 114.554 0.039 0.000 2.929 122 T HA -0.204 4.146 4.350 -0.000 0.000 0.271 122 T C 1.795 176.456 174.700 -0.065 0.000 1.085 122 T CA 1.797 63.893 62.100 -0.007 0.000 1.125 122 T CB 0.304 69.135 68.868 -0.062 0.000 0.874 122 T HN 0.109 nan 8.240 nan 0.000 0.494 123 Q N -0.431 119.258 119.800 -0.186 0.000 2.291 123 Q HA -0.043 4.297 4.340 -0.000 0.000 0.206 123 Q C 1.747 177.681 176.000 -0.110 0.000 0.976 123 Q CA 1.492 57.033 55.803 -0.437 0.000 0.875 123 Q CB -0.245 27.698 28.738 -1.326 0.000 0.927 123 Q HN 0.677 nan 8.270 nan 0.000 0.450 124 H N -1.246 117.862 119.070 0.064 0.000 2.393 124 H HA 0.102 4.658 4.556 -0.000 0.000 0.301 124 H C 1.475 176.875 175.328 0.120 0.000 1.019 124 H CA 1.022 57.174 56.048 0.173 0.000 1.311 124 H CB 0.382 30.297 29.762 0.256 0.000 1.475 124 H HN 0.072 nan 8.280 nan 0.000 0.572 125 V N -1.374 118.620 119.914 0.132 0.000 3.461 125 V HA 0.390 4.510 4.120 -0.000 0.000 0.267 125 V C 1.500 177.601 176.094 0.010 0.000 1.186 125 V CA 0.559 62.890 62.300 0.051 0.000 1.154 125 V CB -1.070 30.817 31.823 0.108 0.000 0.802 125 V HN 0.699 nan 8.190 nan 0.000 0.474 126 A N 0.940 123.761 122.820 0.003 0.000 5.578 126 A HA -0.365 3.955 4.320 -0.000 0.000 0.312 126 A C 1.337 178.924 177.584 0.005 0.000 1.861 126 A CA 1.977 54.007 52.037 -0.011 0.000 0.719 126 A CB -1.702 17.286 19.000 -0.020 0.000 1.323 126 A HN 0.551 nan 8.150 nan 0.000 0.387 127 Q N -0.473 119.331 119.800 0.006 0.000 2.360 127 Q HA 0.100 4.440 4.340 -0.000 0.000 0.202 127 Q C 1.872 177.888 176.000 0.026 0.000 0.915 127 Q CA 1.173 56.986 55.803 0.015 0.000 0.943 127 Q CB 0.020 28.765 28.738 0.012 0.000 1.064 127 Q HN 0.815 nan 8.270 nan 0.000 0.511 128 T N -0.368 114.200 114.554 0.024 0.000 2.770 128 T HA 0.132 4.482 4.350 -0.000 0.000 0.258 128 T C 0.917 175.643 174.700 0.042 0.000 1.039 128 T CA 1.022 63.143 62.100 0.034 0.000 1.143 128 T CB -0.242 68.641 68.868 0.024 0.000 0.866 128 T HN 0.570 nan 8.240 nan 0.000 0.428 129 G N 0.943 109.765 108.800 0.035 0.000 2.804 129 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.230 129 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.230 129 G C -0.267 174.646 174.900 0.022 0.000 1.386 129 G CA -0.363 44.761 45.100 0.040 0.000 0.875 129 G HN 1.297 nan 8.290 nan 0.000 0.557 130 V N -3.275 116.642 119.914 0.004 0.000 3.102 130 V HA 1.040 5.160 4.120 -0.000 0.000 0.312 130 V C 0.293 176.333 176.094 -0.090 0.000 1.135 130 V CA 0.619 62.890 62.300 -0.048 0.000 1.022 130 V CB 1.814 33.596 31.823 -0.068 0.000 1.056 130 V HN 2.491 nan 8.190 nan 0.000 0.436 131 T N -2.213 112.219 114.554 -0.204 0.000 2.838 131 T HA 0.370 4.720 4.350 -0.000 0.000 0.292 131 T C 0.883 175.357 174.700 -0.378 0.000 1.113 131 T CA 0.139 61.994 62.100 -0.409 0.000 1.008 131 T CB 1.013 69.347 68.868 -0.891 0.000 1.259 131 T HN 0.963 nan 8.240 nan 0.000 0.520 132 C N -0.269 118.824 119.300 -0.346 0.000 2.411 132 C HA -0.047 4.413 4.460 -0.000 0.000 0.279 132 C C 2.195 177.148 174.990 -0.062 0.000 1.288 132 C CA 0.692 59.691 59.018 -0.031 0.000 1.764 132 C CB -1.928 25.924 27.740 0.188 0.000 1.974 132 C HN 0.854 nan 8.230 nan 0.000 0.498 133 Y N 2.303 122.279 120.300 -0.541 0.000 2.224 133 Y HA -0.199 4.351 4.550 -0.000 0.000 0.289 133 Y C 2.561 178.213 175.900 -0.412 0.000 1.146 133 Y CA 2.005 59.831 58.100 -0.457 0.000 1.182 133 Y CB -0.858 37.133 38.460 -0.782 0.000 0.983 133 Y HN 0.307 nan 8.280 nan 0.000 0.524 134 T N -0.711 113.581 114.554 -0.438 0.000 2.649 134 T HA -0.324 4.026 4.350 -0.000 0.000 0.268 134 T C 1.946 176.427 174.700 -0.365 0.000 1.036 134 T CA 1.833 63.697 62.100 -0.394 0.000 1.157 134 T CB -0.960 67.751 68.868 -0.262 0.000 0.861 134 T HN 0.498 nan 8.240 nan 0.000 0.445 135 C N -0.368 118.749 119.300 -0.306 0.000 2.543 135 C HA 0.149 4.609 4.460 -0.000 0.000 0.289 135 C C 2.597 177.365 174.990 -0.370 0.000 1.368 135 C CA -0.356 58.475 59.018 -0.311 0.000 1.778 135 C CB -0.940 26.607 27.740 -0.322 0.000 2.155 135 C HN 0.606 nan 8.230 nan 0.000 0.529 136 H N 1.011 119.938 119.070 -0.239 0.000 2.387 136 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 136 H C 0.645 175.801 175.328 -0.287 0.000 1.090 136 H CA 0.957 56.887 56.048 -0.198 0.000 1.332 136 H CB -0.084 29.622 29.762 -0.094 0.000 1.386 136 H HN 0.290 nan 8.280 nan 0.000 0.516 137 R N -0.587 119.611 120.500 -0.504 0.000 3.416 137 R HA -0.175 4.165 4.340 -0.000 0.000 0.263 137 R C 1.098 177.324 176.300 -0.123 0.000 1.053 137 R CA 0.812 56.450 56.100 -0.770 0.000 0.705 137 R CB -2.771 27.244 30.300 -0.475 0.000 1.124 137 R HN 0.794 nan 8.270 nan 0.000 0.444 138 G N -1.545 107.338 108.800 0.139 0.000 2.143 138 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.249 138 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.249 138 G C 0.127 175.064 174.900 0.063 0.000 0.981 138 G CA 0.866 46.087 45.100 0.201 0.000 0.665 138 G HN 1.016 nan 8.290 nan 0.000 0.528 139 T N -3.638 110.938 114.554 0.037 0.000 2.912 139 T HA 0.689 5.039 4.350 -0.000 0.000 0.299 139 T C -1.539 173.180 174.700 0.032 0.000 1.052 139 T CA -1.171 60.921 62.100 -0.013 0.000 0.996 139 T CB 3.186 72.042 68.868 -0.020 0.000 1.070 139 T HN -0.139 nan 8.240 nan 0.000 0.465 140 P HA -0.029 nan 4.420 nan 0.000 0.216 140 P C 0.376 177.800 177.300 0.207 0.000 1.153 140 P CA 0.424 63.488 63.100 -0.060 0.000 0.858 140 P CB 0.061 31.623 31.700 -0.230 0.000 0.789 141 L N 0.159 121.453 121.223 0.119 0.000 2.260 141 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 141 L C -2.595 174.271 176.870 -0.007 0.000 1.057 141 L CA -2.846 52.042 54.840 0.081 0.000 0.811 141 L CB 0.274 42.362 42.059 0.048 0.000 1.184 141 L HN -0.206 nan 8.230 nan 0.000 0.429 142 P HA 0.135 nan 4.420 nan 0.000 0.268 142 P C -2.120 175.054 177.300 -0.210 0.000 1.204 142 P CA -0.964 61.986 63.100 -0.250 0.000 0.768 142 P CB 0.144 31.605 31.700 -0.399 0.000 0.842 143 P HA -0.129 nan 4.420 nan 0.000 0.220 143 P C -0.439 176.497 177.300 -0.606 0.000 1.148 143 P CA 1.601 64.443 63.100 -0.430 0.000 0.803 143 P CB 0.116 31.509 31.700 -0.511 0.000 0.782 144 Y N 0.742 120.964 120.300 -0.129 0.000 2.555 144 Y HA 0.369 4.919 4.550 -0.000 0.000 0.326 144 Y C 0.531 176.331 175.900 -0.166 0.000 0.984 144 Y CA -1.062 56.966 58.100 -0.120 0.000 1.298 144 Y CB 1.360 39.761 38.460 -0.099 0.000 1.094 144 Y HN -0.214 nan 8.280 nan 0.000 0.500 145 V N 0.043 119.903 119.914 -0.090 0.000 3.160 145 V HA 0.790 4.910 4.120 -0.000 0.000 0.310 145 V C -0.799 175.087 176.094 -0.346 0.000 1.181 145 V CA -1.216 60.942 62.300 -0.236 0.000 1.047 145 V CB 2.676 34.318 31.823 -0.301 0.000 1.068 145 V HN 0.416 nan 8.190 nan 0.000 0.441 146 R N 0.431 120.586 120.500 -0.574 0.000 2.750 146 R HA 0.650 4.990 4.340 -0.000 0.000 0.281 146 R C -1.594 174.277 176.300 -0.715 0.000 0.972 146 R CA -0.476 55.175 56.100 -0.749 0.000 0.912 146 R CB 2.002 31.443 30.300 -1.432 0.000 1.187 146 R HN 0.901 nan 8.270 nan 0.000 0.464 147 Y N 0.365 120.495 120.300 -0.284 0.000 2.654 147 Y HA 0.328 4.878 4.550 -0.000 0.000 0.328 147 Y C 1.793 177.707 175.900 0.023 0.000 1.174 147 Y CA -0.631 57.412 58.100 -0.096 0.000 1.293 147 Y CB 0.799 39.212 38.460 -0.077 0.000 1.464 147 Y HN 0.360 nan 8.280 nan 0.000 0.559 148 L N 0.708 122.092 121.223 0.270 0.000 2.622 148 L HA 0.016 4.356 4.340 -0.000 0.000 0.233 148 L C -0.105 176.857 176.870 0.153 0.000 1.156 148 L CA 0.780 55.752 54.840 0.219 0.000 0.866 148 L CB -0.614 41.527 42.059 0.137 0.000 0.980 148 L HN 0.614 nan 8.230 nan 0.000 0.448 149 E N -0.414 119.863 120.200 0.127 0.000 2.356 149 E HA 0.400 4.750 4.350 -0.000 0.000 0.275 149 E C -2.787 173.825 176.600 0.020 0.000 0.904 149 E CA -2.477 53.972 56.400 0.083 0.000 0.757 149 E CB 1.758 31.501 29.700 0.071 0.000 1.232 149 E HN -0.242 nan 8.360 nan 0.000 0.442 150 P HA -0.037 nan 4.420 nan 0.000 0.264 150 P C -0.368 176.884 177.300 -0.079 0.000 1.193 150 P CA 0.325 63.332 63.100 -0.156 0.000 0.763 150 P CB 0.601 32.185 31.700 -0.193 0.000 0.810 151 T N 0.958 115.463 114.554 -0.081 0.000 2.908 151 T HA 0.698 5.048 4.350 -0.000 0.000 0.290 151 T C -0.710 173.975 174.700 -0.024 0.000 1.034 151 T CA -0.885 61.199 62.100 -0.028 0.000 1.010 151 T CB 1.422 70.316 68.868 0.043 0.000 1.068 151 T HN 0.141 nan 8.240 nan 0.000 0.481 152 L N 1.976 123.184 121.223 -0.024 0.000 2.422 152 L HA 0.691 5.031 4.340 -0.000 0.000 0.264 152 L C -2.564 174.298 176.870 -0.015 0.000 0.984 152 L CA -2.191 52.638 54.840 -0.018 0.000 0.819 152 L CB 2.069 44.104 42.059 -0.040 0.000 1.330 152 L HN 0.535 nan 8.230 nan 0.000 0.410 153 P HA 0.282 nan 4.420 nan 0.000 0.274 153 P C 0.944 178.263 177.300 0.033 0.000 1.246 153 P CA -0.374 62.733 63.100 0.011 0.000 0.795 153 P CB 0.673 32.378 31.700 0.008 0.000 1.006 154 L N -0.546 120.731 121.223 0.090 0.000 2.083 154 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 154 L C 1.212 178.152 176.870 0.116 0.000 1.083 154 L CA 1.230 56.181 54.840 0.185 0.000 0.752 154 L CB -0.557 41.673 42.059 0.284 0.000 0.899 154 L HN 0.460 nan 8.230 nan 0.000 0.433 155 N N 1.343 120.035 118.700 -0.013 0.000 2.437 155 N HA -0.024 4.716 4.740 -0.000 0.000 0.243 155 N C 0.468 175.841 175.510 -0.228 0.000 1.041 155 N CA -0.131 52.669 53.050 -0.416 0.000 0.940 155 N CB 0.835 39.138 38.487 -0.308 0.000 1.133 155 N HN 0.188 nan 8.380 nan 0.000 0.506 156 N N 3.366 121.923 118.700 -0.239 0.000 2.609 156 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 156 N C 0.806 176.255 175.510 -0.101 0.000 1.157 156 N CA 0.805 53.783 53.050 -0.119 0.000 0.918 156 N CB -0.038 38.401 38.487 -0.080 0.000 0.978 156 N HN 0.466 nan 8.380 nan 0.000 0.448 157 R N -0.279 120.139 120.500 -0.137 0.000 2.299 157 R HA 0.136 4.476 4.340 -0.000 0.000 0.197 157 R C -0.132 176.135 176.300 -0.056 0.000 0.971 157 R CA 0.314 56.360 56.100 -0.089 0.000 1.030 157 R CB 0.059 30.297 30.300 -0.102 0.000 0.932 157 R HN 0.484 nan 8.270 nan 0.000 0.477 158 E N 0.981 121.148 120.200 -0.056 0.000 2.277 158 E HA 0.068 4.418 4.350 -0.000 0.000 0.274 158 E C -0.342 176.247 176.600 -0.017 0.000 1.022 158 E CA -0.375 56.009 56.400 -0.027 0.000 0.853 158 E CB 1.413 31.102 29.700 -0.018 0.000 1.086 158 E HN 0.028 nan 8.360 nan 0.000 0.397 159 T N 0.895 115.445 114.554 -0.007 0.000 2.814 159 T HA 0.300 4.650 4.350 -0.000 0.000 0.297 159 T C -2.297 172.404 174.700 0.001 0.000 0.956 159 T CA -1.696 60.403 62.100 -0.001 0.000 1.123 159 T CB 0.585 69.455 68.868 0.004 0.000 0.902 159 T HN 0.090 nan 8.240 nan 0.000 0.528 160 P HA 0.268 nan 4.420 nan 0.000 0.274 160 P C 0.481 177.788 177.300 0.011 0.000 1.231 160 P CA -0.478 62.621 63.100 -0.001 0.000 0.790 160 P CB 0.491 32.185 31.700 -0.010 0.000 0.951 161 T N -2.213 112.348 114.554 0.011 0.000 2.824 161 T HA 0.150 4.500 4.350 -0.000 0.000 0.277 161 T C 1.190 175.920 174.700 0.050 0.000 0.975 161 T CA 0.079 62.199 62.100 0.034 0.000 0.966 161 T CB 0.386 69.270 68.868 0.027 0.000 1.054 161 T HN 0.427 nan 8.240 nan 0.000 0.533 162 H N 0.080 119.145 119.070 -0.008 0.000 2.321 162 H HA -0.029 4.527 4.556 -0.000 0.000 0.300 162 H C 1.773 177.095 175.328 -0.010 0.000 1.087 162 H CA 2.268 58.310 56.048 -0.010 0.000 1.319 162 H CB -0.835 28.922 29.762 -0.008 0.000 1.379 162 H HN 0.348 nan 8.280 nan 0.000 0.501 163 V N 0.976 120.794 119.914 -0.160 0.000 2.407 163 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 163 V C 2.068 178.072 176.094 -0.150 0.000 1.055 163 V CA 2.177 64.359 62.300 -0.197 0.000 1.049 163 V CB -0.496 31.286 31.823 -0.069 0.000 0.662 163 V HN 0.525 nan 8.190 nan 0.000 0.455 164 E N -0.266 119.878 120.200 -0.093 0.000 2.338 164 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 164 E C 0.727 177.279 176.600 -0.080 0.000 1.007 164 E CA -0.050 56.307 56.400 -0.072 0.000 0.849 164 E CB 0.004 29.678 29.700 -0.043 0.000 0.774 164 E HN 0.455 nan 8.360 nan 0.000 0.506 165 R N 1.309 121.745 120.500 -0.107 0.000 2.538 165 R HA -0.040 4.300 4.340 -0.000 0.000 0.282 165 R C 1.194 177.435 176.300 -0.098 0.000 1.009 165 R CA 0.072 56.114 56.100 -0.097 0.000 1.063 165 R CB 0.763 30.999 30.300 -0.106 0.000 0.945 165 R HN 0.055 nan 8.270 nan 0.000 0.414 166 V N 3.258 123.123 119.914 -0.081 0.000 2.720 166 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 166 V C 1.370 177.423 176.094 -0.068 0.000 1.082 166 V CA 1.957 64.217 62.300 -0.067 0.000 1.101 166 V CB -0.096 31.673 31.823 -0.090 0.000 0.693 166 V HN 0.667 nan 8.190 nan 0.000 0.479 167 E N -0.103 120.050 120.200 -0.078 0.000 2.208 167 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 167 E C 1.046 177.600 176.600 -0.077 0.000 0.988 167 E CA 0.765 57.125 56.400 -0.068 0.000 0.828 167 E CB -0.269 29.403 29.700 -0.047 0.000 0.763 167 E HN 0.547 nan 8.360 nan 0.000 0.478 168 T N 1.539 116.017 114.554 -0.126 0.000 2.775 168 T HA 0.146 4.496 4.350 -0.000 0.000 0.287 168 T C 0.819 175.467 174.700 -0.087 0.000 0.909 168 T CA -0.146 61.856 62.100 -0.163 0.000 1.081 168 T CB 0.607 69.260 68.868 -0.359 0.000 0.891 168 T HN 0.069 nan 8.240 nan 0.000 0.544 169 R N 1.778 122.244 120.500 -0.058 0.000 2.120 169 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 169 R C 2.621 178.919 176.300 -0.002 0.000 1.123 169 R CA 1.469 57.547 56.100 -0.037 0.000 0.975 169 R CB -0.194 30.074 30.300 -0.053 0.000 0.866 169 R HN 0.676 nan 8.270 nan 0.000 0.446 170 S N -0.571 115.119 115.700 -0.017 0.000 2.555 170 S HA -0.019 4.451 4.470 -0.000 0.000 0.230 170 S C 1.616 176.217 174.600 0.001 0.000 0.978 170 S CA 0.777 58.976 58.200 -0.002 0.000 0.934 170 S CB 0.341 63.536 63.200 -0.007 0.000 0.766 170 S HN 0.411 nan 8.310 nan 0.000 0.533 171 G N -0.603 108.192 108.800 -0.009 0.000 3.233 171 G HA2 0.145 4.105 3.960 -0.000 0.000 0.234 171 G HA3 0.145 4.105 3.960 -0.000 0.000 0.234 171 G C 0.677 175.578 174.900 0.001 0.000 1.137 171 G CA -0.174 44.911 45.100 -0.024 0.000 0.763 171 G HN 0.437 nan 8.290 nan 0.000 0.549 172 Y N 1.475 121.729 120.300 -0.076 0.000 2.081 172 Y HA -0.234 4.315 4.550 -0.000 0.000 0.280 172 Y C 2.620 178.478 175.900 -0.069 0.000 1.163 172 Y CA 1.899 59.955 58.100 -0.074 0.000 1.135 172 Y CB -0.396 38.020 38.460 -0.072 0.000 0.970 172 Y HN 0.043 nan 8.280 nan 0.000 0.498 173 V N -0.806 119.020 119.914 -0.146 0.000 2.282 173 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 173 V C 2.396 178.352 176.094 -0.230 0.000 1.057 173 V CA 1.931 64.100 62.300 -0.218 0.000 1.032 173 V CB -0.948 30.833 31.823 -0.069 0.000 0.645 173 V HN 0.376 nan 8.190 nan 0.000 0.447 174 V N -0.435 119.380 119.914 -0.165 0.000 2.427 174 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 174 V C 2.531 178.499 176.094 -0.210 0.000 1.051 174 V CA 1.837 64.035 62.300 -0.169 0.000 1.048 174 V CB -0.801 30.953 31.823 -0.116 0.000 0.666 174 V HN 0.467 nan 8.190 nan 0.000 0.456 175 R N -0.703 119.668 120.500 -0.214 0.000 2.092 175 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 175 R C 2.203 178.368 176.300 -0.225 0.000 1.119 175 R CA 1.231 57.213 56.100 -0.197 0.000 0.970 175 R CB -0.384 29.816 30.300 -0.167 0.000 0.864 175 R HN 0.350 nan 8.270 nan 0.000 0.440 176 L N 0.513 121.526 121.223 -0.349 0.000 2.072 176 L HA 0.015 4.355 4.340 -0.000 0.000 0.205 176 L C 2.244 179.023 176.870 -0.152 0.000 1.079 176 L CA 1.692 56.363 54.840 -0.280 0.000 0.752 176 L CB -0.666 41.123 42.059 -0.450 0.000 0.906 176 L HN 0.077 nan 8.230 nan 0.000 0.436 177 A N -0.622 122.077 122.820 -0.202 0.000 1.908 177 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 177 A C 2.157 179.571 177.584 -0.284 0.000 1.181 177 A CA 1.657 53.574 52.037 -0.200 0.000 0.627 177 A CB -0.506 18.368 19.000 -0.210 0.000 0.818 177 A HN 0.363 nan 8.150 nan 0.000 0.445 178 K N -1.555 118.638 120.400 -0.345 0.000 2.280 178 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 178 K C 1.462 177.984 176.600 -0.131 0.000 1.047 178 K CA 1.077 57.130 56.287 -0.391 0.000 0.942 178 K CB -0.426 31.898 32.500 -0.293 0.000 0.739 178 K HN 0.701 nan 8.250 nan 0.000 0.457 179 Y N 1.636 121.829 120.300 -0.178 0.000 2.523 179 Y HA -0.049 4.501 4.550 -0.000 0.000 0.279 179 Y C 0.874 176.725 175.900 -0.082 0.000 1.139 179 Y CA 0.771 58.809 58.100 -0.105 0.000 1.296 179 Y CB 0.449 38.863 38.460 -0.078 0.000 1.045 179 Y HN -0.004 nan 8.280 nan 0.000 0.538 180 T N -2.547 111.950 114.554 -0.095 0.000 3.393 180 T HA 0.575 4.925 4.350 -0.000 0.000 0.255 180 T C 0.716 175.346 174.700 -0.116 0.000 1.008 180 T CA -0.164 61.856 62.100 -0.133 0.000 1.053 180 T CB -0.260 68.559 68.868 -0.081 0.000 1.120 180 T HN 0.410 nan 8.240 nan 0.000 0.538 181 A N 0.740 123.511 122.820 -0.081 0.000 2.799 181 A HA -0.249 4.071 4.320 -0.000 0.000 0.287 181 A C 0.889 178.600 177.584 0.211 0.000 1.484 181 A CA 1.194 53.260 52.037 0.047 0.000 0.813 181 A CB -2.785 16.197 19.000 -0.031 0.000 1.009 181 A HN 1.285 nan 8.150 nan 0.000 0.545 182 Y N -2.888 117.363 120.300 -0.082 0.000 4.929 182 Y HA -0.294 4.256 4.550 -0.000 0.000 0.252 182 Y C 1.285 177.148 175.900 -0.063 0.000 0.950 182 Y CA 1.856 59.917 58.100 -0.064 0.000 1.935 182 Y CB -2.379 36.047 38.460 -0.056 0.000 1.440 182 Y HN 1.648 nan 8.280 nan 0.000 0.567 183 S N 0.153 115.864 115.700 0.019 0.000 2.606 183 S HA 0.619 5.089 4.470 -0.000 0.000 0.257 183 S C 1.242 175.835 174.600 -0.012 0.000 1.327 183 S CA -0.183 58.007 58.200 -0.017 0.000 0.984 183 S CB 1.717 64.840 63.200 -0.129 0.000 0.941 183 S HN 0.753 nan 8.310 nan 0.000 0.576 184 A N 0.212 123.040 122.820 0.015 0.000 2.423 184 A HA 0.408 4.728 4.320 -0.000 0.000 0.246 184 A C 0.586 178.196 177.584 0.044 0.000 1.278 184 A CA -0.550 51.499 52.037 0.020 0.000 0.903 184 A CB -0.656 18.370 19.000 0.044 0.000 0.997 184 A HN 0.762 nan 8.150 nan 0.000 0.510 185 L N 1.496 122.757 121.223 0.063 0.000 2.660 185 L HA -0.049 4.291 4.340 -0.000 0.000 0.272 185 L C 1.115 178.062 176.870 0.128 0.000 1.194 185 L CA -0.041 54.905 54.840 0.176 0.000 0.945 185 L CB -0.067 42.075 42.059 0.140 0.000 1.212 185 L HN 0.432 nan 8.230 nan 0.000 0.490 186 N N 3.414 122.143 118.700 0.049 0.000 2.683 186 N HA 0.018 4.758 4.740 -0.000 0.000 0.256 186 N C -1.233 173.906 175.510 -0.618 0.000 1.270 186 N CA 0.022 52.909 53.050 -0.272 0.000 0.954 186 N CB 0.039 38.296 38.487 -0.382 0.000 1.289 186 N HN 0.373 nan 8.380 nan 0.000 0.508 187 Y N -0.957 119.357 120.300 0.023 0.000 2.524 187 Y HA 0.228 4.778 4.550 -0.000 0.000 0.347 187 Y C -0.415 175.529 175.900 0.074 0.000 1.005 187 Y CA -1.498 56.634 58.100 0.053 0.000 1.025 187 Y CB 1.250 39.763 38.460 0.089 0.000 1.275 187 Y HN -0.036 nan 8.280 nan 0.000 0.460 188 D N 3.846 124.369 120.400 0.204 0.000 2.473 188 D HA 0.291 4.931 4.640 -0.000 0.000 0.226 188 D C -1.893 174.547 176.300 0.233 0.000 1.089 188 D CA -2.676 51.434 54.000 0.183 0.000 0.883 188 D CB 1.441 42.300 40.800 0.099 0.000 1.029 188 D HN 0.164 nan 8.370 nan 0.000 0.517 189 P HA -0.153 nan 4.420 nan 0.000 0.221 189 P C 1.348 178.878 177.300 0.384 0.000 1.145 189 P CA 0.489 63.853 63.100 0.441 0.000 0.795 189 P CB 0.093 32.042 31.700 0.414 0.000 0.775 190 F N 2.553 122.645 119.950 0.237 0.000 2.039 190 F HA -0.157 4.370 4.527 -0.000 0.000 0.294 190 F C 2.383 178.208 175.800 0.042 0.000 1.130 190 F CA 2.552 60.633 58.000 0.134 0.000 1.189 190 F CB -1.330 37.669 39.000 -0.001 0.000 0.983 190 F HN -0.059 nan 8.300 nan 0.000 0.471 191 T N -1.128 113.291 114.554 -0.225 0.000 2.833 191 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 191 T C 2.008 176.519 174.700 -0.314 0.000 1.054 191 T CA 1.771 63.678 62.100 -0.321 0.000 1.135 191 T CB -0.634 68.194 68.868 -0.066 0.000 0.869 191 T HN 0.406 nan 8.240 nan 0.000 0.466 192 M N -0.492 118.941 119.600 -0.278 0.000 2.193 192 M HA 0.211 4.691 4.480 -0.000 0.000 0.265 192 M C 1.359 177.244 176.300 -0.691 0.000 1.071 192 M CA 1.548 56.541 55.300 -0.512 0.000 1.140 192 M CB -0.065 32.128 32.600 -0.678 0.000 1.369 192 M HN 0.286 nan 8.290 nan 0.000 0.423 193 F N -1.536 118.343 119.950 -0.119 0.000 2.711 193 F HA 0.219 4.746 4.527 -0.000 0.000 0.296 193 F C 1.661 177.356 175.800 -0.175 0.000 1.096 193 F CA 0.143 58.073 58.000 -0.116 0.000 1.280 193 F CB 0.080 39.044 39.000 -0.060 0.000 1.060 193 F HN -0.105 nan 8.300 nan 0.000 0.608 194 L N -0.651 120.513 121.223 -0.099 0.000 2.463 194 L HA 0.271 4.611 4.340 -0.000 0.000 0.219 194 L C 2.413 179.077 176.870 -0.344 0.000 1.088 194 L CA 0.715 55.452 54.840 -0.172 0.000 0.849 194 L CB -0.528 41.535 42.059 0.007 0.000 1.012 194 L HN 0.087 nan 8.230 nan 0.000 0.468 195 A N 1.068 123.498 122.820 -0.650 0.000 2.015 195 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 195 A C 0.748 178.201 177.584 -0.219 0.000 1.163 195 A CA 1.648 53.383 52.037 -0.505 0.000 0.646 195 A CB -0.507 18.138 19.000 -0.592 0.000 0.806 195 A HN 0.686 nan 8.150 nan 0.000 0.448 196 N N -2.370 116.216 118.700 -0.190 0.000 3.277 196 N HA 0.329 5.069 4.740 -0.000 0.000 0.278 196 N C -1.310 174.149 175.510 -0.085 0.000 1.544 196 N CA -0.105 52.880 53.050 -0.108 0.000 0.869 196 N CB 0.170 38.601 38.487 -0.093 0.000 1.584 196 N HN -0.063 nan 8.380 nan 0.000 0.564 197 D N -1.502 118.866 120.400 -0.053 0.000 2.491 197 D HA 0.203 4.843 4.640 -0.000 0.000 0.228 197 D C 0.252 176.539 176.300 -0.023 0.000 1.183 197 D CA -0.222 53.757 54.000 -0.034 0.000 0.827 197 D CB 0.191 40.978 40.800 -0.022 0.000 0.989 197 D HN 0.549 nan 8.370 nan 0.000 0.494 198 K N 0.125 120.500 120.400 -0.042 0.000 2.062 198 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 198 K C 0.923 177.509 176.600 -0.023 0.000 1.051 198 K CA 0.628 56.892 56.287 -0.038 0.000 0.941 198 K CB 0.260 32.722 32.500 -0.064 0.000 0.719 198 K HN 0.099 nan 8.250 nan 0.000 0.440 199 R N 1.024 121.508 120.500 -0.027 0.000 2.573 199 R HA 0.169 4.509 4.340 -0.000 0.000 0.272 199 R C -0.297 176.096 176.300 0.156 0.000 1.009 199 R CA -0.654 55.462 56.100 0.027 0.000 1.059 199 R CB 1.092 31.321 30.300 -0.119 0.000 1.112 199 R HN -0.091 nan 8.270 nan 0.000 0.517 200 Q N 1.118 121.026 119.800 0.179 0.000 2.290 200 Q HA 0.159 4.499 4.340 -0.000 0.000 0.259 200 Q C 0.112 176.252 176.000 0.233 0.000 0.941 200 Q CA -0.123 55.782 55.803 0.170 0.000 0.912 200 Q CB 1.875 30.682 28.738 0.115 0.000 1.244 200 Q HN 0.501 nan 8.270 nan 0.000 0.441 201 V N 3.657 123.642 119.914 0.118 0.000 2.379 201 V HA -0.049 4.071 4.120 -0.000 0.000 0.245 201 V C 0.696 176.778 176.094 -0.020 0.000 1.044 201 V CA 1.209 63.456 62.300 -0.088 0.000 1.036 201 V CB -0.392 31.300 31.823 -0.218 0.000 0.664 201 V HN 0.699 nan 8.190 nan 0.000 0.453 202 R N 0.356 120.892 120.500 0.060 0.000 2.570 202 R HA 0.184 4.524 4.340 -0.000 0.000 0.277 202 R C 0.591 176.925 176.300 0.057 0.000 1.039 202 R CA 0.625 56.768 56.100 0.071 0.000 1.065 202 R CB 0.685 31.057 30.300 0.121 0.000 0.964 202 R HN 0.368 nan 8.270 nan 0.000 0.428 203 V N -1.024 118.909 119.914 0.033 0.000 3.392 203 V HA 0.164 4.284 4.120 -0.000 0.000 0.285 203 V C 0.154 176.258 176.094 0.017 0.000 1.582 203 V CA -0.422 61.894 62.300 0.026 0.000 1.034 203 V CB 0.749 32.578 31.823 0.010 0.000 0.846 203 V HN 0.289 nan 8.190 nan 0.000 0.431 204 V N 3.188 123.114 119.914 0.020 0.000 2.498 204 V HA 0.445 4.565 4.120 -0.000 0.000 0.279 204 V C -1.876 174.236 176.094 0.028 0.000 1.048 204 V CA -1.274 61.037 62.300 0.017 0.000 0.967 204 V CB 0.693 32.529 31.823 0.021 0.000 0.988 204 V HN 0.355 nan 8.190 nan 0.000 0.473 205 P HA 0.120 nan 4.420 nan 0.000 0.267 205 P C 0.104 177.419 177.300 0.025 0.000 1.200 205 P CA -0.140 62.973 63.100 0.021 0.000 0.772 205 P CB 0.408 32.115 31.700 0.012 0.000 0.855 206 Q N 0.149 119.966 119.800 0.027 0.000 2.188 206 Q HA 0.131 4.471 4.340 -0.000 0.000 0.212 206 Q C 0.163 176.174 176.000 0.019 0.000 0.846 206 Q CA 0.356 56.177 55.803 0.029 0.000 0.989 206 Q CB 0.117 28.876 28.738 0.036 0.000 1.114 206 Q HN 0.623 nan 8.270 nan 0.000 0.488 207 T N -5.109 109.453 114.554 0.013 0.000 2.906 207 T HA 0.695 5.045 4.350 -0.000 0.000 0.295 207 T C 0.891 175.594 174.700 0.004 0.000 1.061 207 T CA -0.230 61.875 62.100 0.008 0.000 1.000 207 T CB 1.873 70.745 68.868 0.008 0.000 1.103 207 T HN -0.085 nan 8.240 nan 0.000 0.486 208 A N 1.747 124.567 122.820 0.000 0.000 1.877 208 A HA 0.294 4.614 4.320 -0.000 0.000 0.216 208 A C 0.987 178.570 177.584 -0.002 0.000 1.186 208 A CA 0.742 52.777 52.037 -0.003 0.000 0.620 208 A CB -0.767 18.230 19.000 -0.005 0.000 0.822 208 A HN 0.783 nan 8.150 nan 0.000 0.443 209 L N -0.569 120.654 121.223 -0.000 0.000 2.352 209 L HA 0.392 4.732 4.340 -0.000 0.000 0.269 209 L C -2.550 174.321 176.870 0.003 0.000 1.034 209 L CA -2.298 52.542 54.840 0.000 0.000 0.806 209 L CB 0.774 42.834 42.059 0.000 0.000 1.244 209 L HN -0.019 nan 8.230 nan 0.000 0.447 210 P HA 0.135 nan 4.420 nan 0.000 0.276 210 P C -0.609 176.695 177.300 0.006 0.000 1.264 210 P CA -0.456 62.647 63.100 0.005 0.000 0.769 210 P CB 0.601 32.304 31.700 0.005 0.000 0.840 211 L N 5.774 127.002 121.223 0.008 0.000 2.455 211 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 211 L C -0.333 176.541 176.870 0.008 0.000 1.174 211 L CA 0.083 54.927 54.840 0.008 0.000 0.869 211 L CB 0.391 42.456 42.059 0.009 0.000 1.130 211 L HN 0.099 nan 8.230 nan 0.000 0.474 212 V N 6.545 126.463 119.914 0.007 0.000 2.479 212 V HA 0.478 4.598 4.120 -0.000 0.000 0.281 212 V C 1.176 177.274 176.094 0.008 0.000 1.031 212 V CA 0.957 63.261 62.300 0.007 0.000 1.038 212 V CB 0.094 31.921 31.823 0.006 0.000 0.981 212 V HN 1.099 nan 8.190 nan 0.000 0.478 213 G N 3.753 112.558 108.800 0.009 0.000 2.296 213 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.188 213 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.188 213 G C 0.375 175.281 174.900 0.011 0.000 1.000 213 G CA 0.499 45.605 45.100 0.009 0.000 0.672 213 G HN 1.588 nan 8.290 nan 0.000 0.483 214 V N -2.771 117.150 119.914 0.012 0.000 3.432 214 V HA 0.556 4.676 4.120 -0.000 0.000 0.290 214 V C 1.120 177.223 176.094 0.015 0.000 1.591 214 V CA 1.288 63.597 62.300 0.014 0.000 1.069 214 V CB 0.536 32.368 31.823 0.016 0.000 0.892 214 V HN 0.356 nan 8.190 nan 0.000 0.436 215 S N 1.409 117.116 115.700 0.013 0.000 2.568 215 S HA 0.491 4.961 4.470 -0.000 0.000 0.232 215 S C 0.320 174.928 174.600 0.013 0.000 0.975 215 S CA -0.409 57.799 58.200 0.013 0.000 0.949 215 S CB 0.069 63.276 63.200 0.011 0.000 0.829 215 S HN 0.522 nan 8.310 nan 0.000 0.479 216 R N 0.616 121.124 120.500 0.013 0.000 2.673 216 R HA 0.569 4.909 4.340 -0.000 0.000 0.281 216 R C 0.817 177.126 176.300 0.015 0.000 0.991 216 R CA 0.024 56.132 56.100 0.013 0.000 0.896 216 R CB 1.045 31.352 30.300 0.011 0.000 1.201 216 R HN 0.275 nan 8.270 nan 0.000 0.457 217 G N 2.515 111.324 108.800 0.016 0.000 2.627 217 G HA2 -0.420 3.539 3.960 -0.000 0.000 0.312 217 G HA3 -0.420 3.539 3.960 -0.000 0.000 0.312 217 G C 0.577 175.487 174.900 0.018 0.000 1.299 217 G CA 0.745 45.855 45.100 0.016 0.000 0.989 217 G HN 0.640 nan 8.290 nan 0.000 0.547 218 K N 1.359 121.768 120.400 0.016 0.000 2.519 218 K HA -0.031 4.289 4.320 -0.000 0.000 0.196 218 K C 2.174 178.784 176.600 0.017 0.000 1.041 218 K CA 1.437 57.733 56.287 0.016 0.000 0.954 218 K CB -0.108 32.399 32.500 0.013 0.000 0.774 218 K HN 0.678 nan 8.250 nan 0.000 0.480 219 E N 0.611 120.820 120.200 0.016 0.000 2.371 219 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 219 E C 0.078 176.690 176.600 0.019 0.000 1.012 219 E CA 0.296 56.706 56.400 0.016 0.000 0.860 219 E CB 0.171 29.880 29.700 0.014 0.000 0.811 219 E HN 0.244 nan 8.360 nan 0.000 0.502 220 R N 1.454 121.967 120.500 0.021 0.000 2.457 220 R HA 0.390 4.730 4.340 -0.000 0.000 0.284 220 R C -0.025 176.293 176.300 0.030 0.000 1.024 220 R CA -0.602 55.513 56.100 0.025 0.000 1.025 220 R CB 1.071 31.386 30.300 0.025 0.000 1.063 220 R HN -0.085 nan 8.270 nan 0.000 0.493 221 R N 2.464 122.984 120.500 0.033 0.000 2.490 221 R HA 0.168 4.508 4.340 -0.000 0.000 0.280 221 R C -1.836 174.491 176.300 0.046 0.000 1.077 221 R CA -1.386 54.738 56.100 0.039 0.000 1.065 221 R CB 0.123 30.449 30.300 0.043 0.000 1.003 221 R HN 0.462 nan 8.270 nan 0.000 0.470 222 P HA -0.041 nan 4.420 nan 0.000 0.272 222 P C 0.361 177.715 177.300 0.089 0.000 1.223 222 P CA -0.339 62.803 63.100 0.069 0.000 0.784 222 P CB 0.718 32.461 31.700 0.072 0.000 0.923 223 L N 2.763 124.056 121.223 0.116 0.000 2.261 223 L HA -0.185 4.154 4.340 -0.000 0.000 0.216 223 L C 2.408 179.434 176.870 0.261 0.000 1.114 223 L CA 2.233 57.166 54.840 0.154 0.000 0.777 223 L CB -1.383 40.788 42.059 0.186 0.000 0.910 223 L HN 0.493 nan 8.230 nan 0.000 0.440 224 S N -1.684 114.153 115.700 0.229 0.000 2.402 224 S HA -0.236 4.234 4.470 -0.000 0.000 0.233 224 S C 1.691 176.277 174.600 -0.024 0.000 1.030 224 S CA 1.327 59.619 58.200 0.153 0.000 1.003 224 S CB -0.773 62.528 63.200 0.169 0.000 0.813 224 S HN 0.492 nan 8.310 nan 0.000 0.477 225 D N 2.498 122.924 120.400 0.043 0.000 2.149 225 D HA 0.030 4.670 4.640 -0.000 0.000 0.198 225 D C 2.236 178.559 176.300 0.038 0.000 0.990 225 D CA 1.494 55.520 54.000 0.044 0.000 0.839 225 D CB -0.663 40.180 40.800 0.073 0.000 0.948 225 D HN 0.572 nan 8.370 nan 0.000 0.460 226 A N -0.366 122.471 122.820 0.028 0.000 1.898 226 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 226 A C 1.960 179.533 177.584 -0.019 0.000 1.181 226 A CA 1.017 53.035 52.037 -0.033 0.000 0.620 226 A CB -0.970 17.971 19.000 -0.099 0.000 0.819 226 A HN 0.252 nan 8.150 nan 0.000 0.442 227 Y N 0.070 120.288 120.300 -0.135 0.000 2.145 227 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 227 Y C 2.971 178.749 175.900 -0.204 0.000 1.145 227 Y CA 1.151 59.177 58.100 -0.124 0.000 1.148 227 Y CB -0.665 37.636 38.460 -0.266 0.000 0.981 227 Y HN 0.322 nan 8.280 nan 0.000 0.507 228 A N -0.412 122.241 122.820 -0.278 0.000 1.892 228 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 228 A C 2.305 180.002 177.584 0.188 0.000 1.188 228 A CA 2.527 54.539 52.037 -0.043 0.000 0.631 228 A CB -1.389 17.636 19.000 0.042 0.000 0.822 228 A HN 0.435 nan 8.150 nan 0.000 0.447 229 T N -0.814 113.790 114.554 0.084 0.000 2.720 229 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 229 T C 1.604 176.280 174.700 -0.040 0.000 1.037 229 T CA 1.565 63.587 62.100 -0.130 0.000 1.144 229 T CB -0.375 68.413 68.868 -0.133 0.000 0.864 229 T HN 0.459 nan 8.240 nan 0.000 0.444 230 F N 2.386 122.245 119.950 -0.152 0.000 2.134 230 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 230 F C 2.415 178.168 175.800 -0.077 0.000 1.097 230 F CA 0.645 58.551 58.000 -0.157 0.000 1.264 230 F CB -1.156 37.760 39.000 -0.140 0.000 1.001 230 F HN 0.156 nan 8.300 nan 0.000 0.479 231 A N 0.592 123.388 122.820 -0.040 0.000 1.877 231 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 231 A C 2.193 179.752 177.584 -0.042 0.000 1.186 231 A CA 1.718 53.703 52.037 -0.086 0.000 0.620 231 A CB -1.395 17.669 19.000 0.107 0.000 0.822 231 A HN 0.479 nan 8.150 nan 0.000 0.443 232 L N -0.670 120.561 121.223 0.014 0.000 2.012 232 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 232 L C 2.349 179.167 176.870 -0.086 0.000 1.073 232 L CA 2.246 57.071 54.840 -0.026 0.000 0.748 232 L CB -0.473 41.449 42.059 -0.228 0.000 0.891 232 L HN 0.346 nan 8.230 nan 0.000 0.431 233 M N -1.517 118.030 119.600 -0.087 0.000 2.229 233 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 233 M C 2.189 178.447 176.300 -0.070 0.000 1.063 233 M CA 1.374 56.640 55.300 -0.056 0.000 1.114 233 M CB -0.882 31.705 32.600 -0.021 0.000 1.387 233 M HN 0.357 nan 8.290 nan 0.000 0.420 234 M N -0.717 118.802 119.600 -0.136 0.000 2.099 234 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 234 M C 2.449 178.646 176.300 -0.172 0.000 1.067 234 M CA 1.420 56.615 55.300 -0.176 0.000 1.124 234 M CB -1.395 31.023 32.600 -0.303 0.000 1.353 234 M HN 0.297 nan 8.290 nan 0.000 0.410 235 S N 0.716 116.296 115.700 -0.200 0.000 2.359 235 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 235 S C 1.948 176.402 174.600 -0.245 0.000 1.035 235 S CA 1.116 59.135 58.200 -0.302 0.000 1.018 235 S CB -0.199 62.804 63.200 -0.327 0.000 0.876 235 S HN 0.392 nan 8.310 nan 0.000 0.448 236 I N 0.911 121.385 120.570 -0.160 0.000 2.226 236 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 236 I C 2.628 178.661 176.117 -0.140 0.000 1.100 236 I CA 1.216 62.435 61.300 -0.135 0.000 1.374 236 I CB -0.481 37.469 38.000 -0.083 0.000 1.057 236 I HN 0.306 nan 8.210 nan 0.000 0.413 237 S N 0.298 115.934 115.700 -0.108 0.000 2.353 237 S HA -0.277 4.193 4.470 -0.000 0.000 0.222 237 S C 1.691 176.210 174.600 -0.136 0.000 1.035 237 S CA 2.009 60.151 58.200 -0.096 0.000 1.025 237 S CB -0.401 62.770 63.200 -0.048 0.000 0.902 237 S HN 0.477 nan 8.310 nan 0.000 0.440 238 D N 0.801 121.116 120.400 -0.143 0.000 2.144 238 D HA -0.035 4.605 4.640 -0.000 0.000 0.199 238 D C 1.964 178.153 176.300 -0.184 0.000 0.984 238 D CA 1.124 55.036 54.000 -0.147 0.000 0.834 238 D CB -0.193 40.521 40.800 -0.143 0.000 0.955 238 D HN 0.219 nan 8.370 nan 0.000 0.465 239 S N -0.778 114.792 115.700 -0.216 0.000 2.419 239 S HA -0.044 4.426 4.470 -0.000 0.000 0.233 239 S C 1.668 176.136 174.600 -0.219 0.000 1.016 239 S CA 0.614 58.676 58.200 -0.230 0.000 0.974 239 S CB -0.051 63.018 63.200 -0.220 0.000 0.786 239 S HN 0.365 nan 8.310 nan 0.000 0.492 240 L N 0.006 121.086 121.223 -0.238 0.000 2.693 240 L HA 0.304 4.644 4.340 -0.000 0.000 0.235 240 L C 1.285 177.999 176.870 -0.258 0.000 1.127 240 L CA 0.160 54.838 54.840 -0.270 0.000 0.914 240 L CB -0.473 41.376 42.059 -0.350 0.000 1.193 240 L HN 0.393 nan 8.230 nan 0.000 0.502 241 G N 1.512 110.185 108.800 -0.211 0.000 2.314 241 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.292 241 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.292 241 G C 0.086 174.856 174.900 -0.216 0.000 1.059 241 G CA 0.790 45.782 45.100 -0.178 0.000 0.982 241 G HN 0.349 nan 8.290 nan 0.000 0.505 242 T N -1.126 113.291 114.554 -0.229 0.000 2.696 242 T HA 0.692 5.042 4.350 -0.000 0.000 0.291 242 T C 0.033 174.668 174.700 -0.107 0.000 1.095 242 T CA 0.242 62.190 62.100 -0.253 0.000 1.026 242 T CB 1.168 69.699 68.868 -0.561 0.000 1.390 242 T HN 0.976 nan 8.240 nan 0.000 0.513 243 N N -1.116 117.569 118.700 -0.025 0.000 2.545 243 N HA 0.360 5.100 4.740 -0.000 0.000 0.289 243 N C 1.202 176.795 175.510 0.140 0.000 1.279 243 N CA -0.521 52.562 53.050 0.054 0.000 0.824 243 N CB 0.183 38.708 38.487 0.064 0.000 1.395 243 N HN 0.555 nan 8.380 nan 0.000 0.526 244 C N -1.059 118.342 119.300 0.169 0.000 2.401 244 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 244 C C 2.520 177.681 174.990 0.285 0.000 1.233 244 C CA 1.539 60.713 59.018 0.261 0.000 1.753 244 C CB -1.864 26.061 27.740 0.308 0.000 2.029 244 C HN 0.946 nan 8.230 nan 0.000 0.478 245 T N -1.576 113.108 114.554 0.217 0.000 3.098 245 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 245 T C 1.297 176.096 174.700 0.165 0.000 1.145 245 T CA 0.778 62.978 62.100 0.166 0.000 1.092 245 T CB -0.683 68.253 68.868 0.114 0.000 0.908 245 T HN 0.481 nan 8.240 nan 0.000 0.526 246 F N 0.584 120.555 119.950 0.034 0.000 2.407 246 F HA 0.156 4.683 4.527 -0.000 0.000 0.299 246 F C 1.846 177.632 175.800 -0.024 0.000 1.097 246 F CA -0.185 57.817 58.000 0.005 0.000 1.422 246 F CB -0.116 38.881 39.000 -0.005 0.000 1.067 246 F HN 0.326 nan 8.300 nan 0.000 0.539 247 C N -1.805 117.486 119.300 -0.016 0.000 3.276 247 C HA 0.278 4.738 4.460 -0.000 0.000 0.512 247 C C 0.337 175.144 174.990 -0.306 0.000 1.376 247 C CA -0.372 58.504 59.018 -0.237 0.000 2.319 247 C CB -0.515 27.055 27.740 -0.282 0.000 3.330 247 C HN 0.155 nan 8.230 nan 0.000 0.596 248 H N 1.182 120.241 119.070 -0.017 0.000 2.670 248 H HA 0.331 4.887 4.556 -0.000 0.000 0.361 248 H C -0.902 174.386 175.328 -0.067 0.000 1.169 248 H CA -0.125 55.900 56.048 -0.039 0.000 1.198 248 H CB 1.098 30.955 29.762 0.159 0.000 1.700 248 H HN 0.112 nan 8.280 nan 0.000 0.542 249 N N 0.764 119.466 118.700 0.003 0.000 2.469 249 N HA 0.139 4.879 4.740 -0.000 0.000 0.253 249 N C 0.564 175.911 175.510 -0.272 0.000 0.970 249 N CA -0.253 52.744 53.050 -0.089 0.000 0.940 249 N CB 1.248 39.682 38.487 -0.088 0.000 1.128 249 N HN 0.691 nan 8.380 nan 0.000 0.503 250 A N 3.523 126.111 122.820 -0.387 0.000 2.139 250 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 250 A C 1.871 179.006 177.584 -0.748 0.000 1.159 250 A CA 1.417 52.900 52.037 -0.923 0.000 0.662 250 A CB -0.569 18.079 19.000 -0.587 0.000 0.796 250 A HN 0.885 nan 8.150 nan 0.000 0.463 251 Q N -0.730 118.832 119.800 -0.396 0.000 2.133 251 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 251 Q C 0.391 176.213 176.000 -0.297 0.000 0.991 251 Q CA 1.750 57.389 55.803 -0.274 0.000 0.867 251 Q CB -0.070 28.568 28.738 -0.168 0.000 0.911 251 Q HN 0.490 nan 8.270 nan 0.000 0.417 252 T N -0.887 113.468 114.554 -0.332 0.000 3.262 252 T HA 0.277 4.627 4.350 -0.000 0.000 0.336 252 T C -0.240 174.323 174.700 -0.228 0.000 0.911 252 T CA -0.599 61.357 62.100 -0.239 0.000 1.154 252 T CB -0.196 68.597 68.868 -0.124 0.000 1.007 252 T HN 0.177 nan 8.240 nan 0.000 0.488 253 F N 2.309 122.141 119.950 -0.196 0.000 2.202 253 F HA -0.012 4.515 4.527 -0.000 0.000 0.301 253 F C 2.556 178.228 175.800 -0.213 0.000 1.082 253 F CA 1.389 59.189 58.000 -0.333 0.000 1.313 253 F CB 0.120 38.835 39.000 -0.475 0.000 1.024 253 F HN 0.662 nan 8.300 nan 0.000 0.495 254 E N -0.065 120.165 120.200 0.049 0.000 2.481 254 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 254 E C 0.189 176.805 176.600 0.026 0.000 1.047 254 E CA 0.320 56.749 56.400 0.048 0.000 0.867 254 E CB -0.405 29.334 29.700 0.066 0.000 0.858 254 E HN 0.203 nan 8.360 nan 0.000 0.513 255 S N 0.632 116.303 115.700 -0.047 0.000 2.578 255 S HA 0.432 4.902 4.470 -0.000 0.000 0.283 255 S C -0.645 173.856 174.600 -0.165 0.000 1.195 255 S CA -0.862 57.329 58.200 -0.016 0.000 1.050 255 S CB 0.672 63.863 63.200 -0.014 0.000 1.012 255 S HN 0.253 nan 8.310 nan 0.000 0.511 256 W N 0.850 122.149 121.300 -0.002 0.000 2.152 256 W HA 0.640 5.300 4.660 -0.000 0.000 0.632 256 W C 1.383 177.886 176.519 -0.027 0.000 1.359 256 W CA 0.662 57.995 57.345 -0.020 0.000 1.038 256 W CB -0.905 28.523 29.460 -0.054 0.000 3.417 256 W HN 0.983 nan 8.180 nan 0.000 0.752 257 G N 0.702 109.659 108.800 0.261 0.000 2.591 257 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.298 257 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.298 257 G C 0.914 175.851 174.900 0.062 0.000 1.195 257 G CA 0.908 46.078 45.100 0.116 0.000 0.989 257 G HN 0.430 nan 8.290 nan 0.000 0.551 258 K N 0.732 121.144 120.400 0.020 0.000 2.432 258 K HA 0.057 4.377 4.320 -0.000 0.000 0.196 258 K C 2.013 178.597 176.600 -0.026 0.000 1.038 258 K CA 0.984 57.266 56.287 -0.009 0.000 0.986 258 K CB -0.046 32.435 32.500 -0.032 0.000 0.782 258 K HN 0.207 nan 8.250 nan 0.000 0.485 259 K N 0.374 120.754 120.400 -0.034 0.000 2.459 259 K HA 0.123 4.443 4.320 -0.000 0.000 0.193 259 K C 0.349 176.884 176.600 -0.107 0.000 1.030 259 K CA 0.323 56.568 56.287 -0.070 0.000 1.026 259 K CB 0.584 33.037 32.500 -0.078 0.000 0.809 259 K HN -0.107 nan 8.250 nan 0.000 0.504 260 S N 0.069 115.702 115.700 -0.113 0.000 2.599 260 S HA 0.377 4.847 4.470 -0.000 0.000 0.287 260 S C -0.300 174.236 174.600 -0.106 0.000 1.105 260 S CA -0.867 57.216 58.200 -0.196 0.000 0.899 260 S CB 2.244 65.186 63.200 -0.430 0.000 1.100 260 S HN 0.304 nan 8.310 nan 0.000 0.482 261 T N -0.766 113.700 114.554 -0.147 0.000 2.927 261 T HA 0.481 4.831 4.350 -0.000 0.000 0.281 261 T C -2.302 172.360 174.700 -0.063 0.000 0.998 261 T CA -1.976 60.053 62.100 -0.119 0.000 1.019 261 T CB 0.839 69.576 68.868 -0.217 0.000 1.061 261 T HN 0.156 nan 8.240 nan 0.000 0.518 262 P HA -0.101 nan 4.420 nan 0.000 0.216 262 P C 1.503 178.819 177.300 0.027 0.000 1.150 262 P CA 0.985 64.100 63.100 0.024 0.000 0.843 262 P CB 0.002 31.703 31.700 0.001 0.000 0.787 263 Q N -1.121 118.617 119.800 -0.102 0.000 2.234 263 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 263 Q C 2.207 178.214 176.000 0.013 0.000 0.980 263 Q CA 1.288 57.027 55.803 -0.106 0.000 0.869 263 Q CB -0.702 27.756 28.738 -0.468 0.000 0.912 263 Q HN 0.227 nan 8.270 nan 0.000 0.436 264 R N -0.465 120.024 120.500 -0.018 0.000 2.090 264 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 264 R C 1.890 178.406 176.300 0.359 0.000 1.110 264 R CA 1.099 57.211 56.100 0.020 0.000 0.973 264 R CB -0.137 29.982 30.300 -0.302 0.000 0.869 264 R HN 0.286 nan 8.270 nan 0.000 0.440 265 A N 0.904 124.000 122.820 0.461 0.000 1.930 265 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 265 A C 2.074 180.011 177.584 0.587 0.000 1.175 265 A CA 1.021 53.367 52.037 0.515 0.000 0.627 265 A CB -0.360 18.857 19.000 0.362 0.000 0.815 265 A HN 0.313 nan 8.150 nan 0.000 0.443 266 I N -0.228 120.617 120.570 0.458 0.000 2.226 266 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 266 I C 2.927 179.408 176.117 0.607 0.000 1.100 266 I CA 1.021 62.619 61.300 0.497 0.000 1.374 266 I CB -0.262 37.876 38.000 0.231 0.000 1.057 266 I HN 0.349 nan 8.210 nan 0.000 0.413 267 A N -0.106 122.977 122.820 0.437 0.000 1.972 267 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 267 A C 2.083 179.855 177.584 0.313 0.000 1.169 267 A CA 1.295 53.542 52.037 0.350 0.000 0.635 267 A CB -1.121 18.004 19.000 0.209 0.000 0.810 267 A HN 0.659 nan 8.150 nan 0.000 0.446 268 W N -0.560 120.859 121.300 0.198 0.000 2.335 268 W HA -0.206 4.454 4.660 -0.000 0.000 0.311 268 W C 1.840 178.354 176.519 -0.008 0.000 1.213 268 W CA 1.945 59.324 57.345 0.057 0.000 1.274 268 W CB -0.457 28.989 29.460 -0.023 0.000 1.148 268 W HN 0.453 nan 8.180 nan 0.000 0.498 269 W N 0.099 121.653 121.300 0.423 0.000 2.402 269 W HA -0.001 4.659 4.660 -0.000 0.000 0.286 269 W C 2.608 179.085 176.519 -0.070 0.000 1.221 269 W CA 1.507 59.019 57.345 0.280 0.000 1.257 269 W CB -1.020 28.738 29.460 0.496 0.000 1.120 269 W HN -0.004 nan 8.180 nan 0.000 0.551 270 G N 0.561 109.372 108.800 0.019 0.000 2.422 270 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 270 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 270 G C 1.407 176.060 174.900 -0.411 0.000 1.146 270 G CA 1.153 45.866 45.100 -0.645 0.000 0.769 270 G HN 0.225 nan 8.290 nan 0.000 0.547 271 I N -0.062 120.330 120.570 -0.297 0.000 2.226 271 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 271 I C 3.018 178.907 176.117 -0.379 0.000 1.100 271 I CA 0.903 62.018 61.300 -0.308 0.000 1.374 271 I CB -0.122 37.685 38.000 -0.320 0.000 1.057 271 I HN 0.020 nan 8.210 nan 0.000 0.413 272 R N 0.240 120.462 120.500 -0.464 0.000 2.075 272 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 272 R C 2.228 178.115 176.300 -0.689 0.000 1.126 272 R CA 1.338 57.195 56.100 -0.405 0.000 0.963 272 R CB -0.588 29.589 30.300 -0.204 0.000 0.858 272 R HN 0.346 nan 8.270 nan 0.000 0.435 273 M N -0.158 118.794 119.600 -1.080 0.000 2.117 273 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 273 M C 1.567 177.372 176.300 -0.825 0.000 1.065 273 M CA 1.627 55.930 55.300 -1.663 0.000 1.114 273 M CB 0.055 31.893 32.600 -1.270 0.000 1.361 273 M HN 0.011 nan 8.290 nan 0.000 0.408 274 V N 0.691 120.299 119.914 -0.510 0.000 2.407 274 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 274 V C 2.308 178.290 176.094 -0.187 0.000 1.055 274 V CA 1.851 63.986 62.300 -0.276 0.000 1.049 274 V CB -0.813 30.908 31.823 -0.170 0.000 0.662 274 V HN 0.507 nan 8.190 nan 0.000 0.455 275 R N -0.171 120.203 120.500 -0.211 0.000 2.092 275 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 275 R C 2.141 178.406 176.300 -0.058 0.000 1.119 275 R CA 1.664 57.692 56.100 -0.121 0.000 0.970 275 R CB -0.375 29.852 30.300 -0.120 0.000 0.864 275 R HN 0.531 nan 8.270 nan 0.000 0.440 276 D N 0.603 120.950 120.400 -0.087 0.000 2.117 276 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 276 D C 1.796 178.199 176.300 0.173 0.000 0.982 276 D CA 1.024 55.081 54.000 0.094 0.000 0.828 276 D CB 0.080 41.013 40.800 0.221 0.000 0.967 276 D HN 0.100 nan 8.370 nan 0.000 0.464 277 L N 0.090 121.321 121.223 0.013 0.000 2.056 277 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 277 L C 2.223 179.186 176.870 0.154 0.000 1.078 277 L CA 0.920 55.799 54.840 0.065 0.000 0.749 277 L CB -0.580 41.413 42.059 -0.110 0.000 0.901 277 L HN 0.086 nan 8.230 nan 0.000 0.433 278 N N 0.023 118.770 118.700 0.077 0.000 2.106 278 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 278 N C 1.927 177.487 175.510 0.083 0.000 1.029 278 N CA 1.411 54.514 53.050 0.087 0.000 0.848 278 N CB -0.195 38.337 38.487 0.074 0.000 1.007 278 N HN 0.316 nan 8.380 nan 0.000 0.423 279 M N 0.536 120.175 119.600 0.065 0.000 2.132 279 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 279 M C 0.535 176.861 176.300 0.042 0.000 1.065 279 M CA 1.146 56.472 55.300 0.044 0.000 1.122 279 M CB -0.098 32.520 32.600 0.030 0.000 1.365 279 M HN 0.065 nan 8.290 nan 0.000 0.411 280 N N -1.410 117.337 118.700 0.080 0.000 2.236 280 N HA 0.089 4.829 4.740 -0.000 0.000 0.196 280 N C 0.228 175.545 175.510 -0.322 0.000 1.114 280 N CA 0.601 53.598 53.050 -0.088 0.000 0.859 280 N CB 0.584 39.006 38.487 -0.108 0.000 0.982 280 N HN 0.403 nan 8.380 nan 0.000 0.493 281 Y N -0.590 119.737 120.300 0.045 0.000 2.965 281 Y HA 0.302 4.852 4.550 -0.000 0.000 0.242 281 Y C 1.878 177.802 175.900 0.039 0.000 1.078 281 Y CA -0.230 57.898 58.100 0.047 0.000 1.288 281 Y CB 0.307 38.798 38.460 0.051 0.000 1.459 281 Y HN -0.192 nan 8.280 nan 0.000 0.438 282 L N -0.354 120.992 121.223 0.205 0.000 2.102 282 L HA 0.046 4.386 4.340 -0.000 0.000 0.202 282 L C 2.591 179.508 176.870 0.078 0.000 1.076 282 L CA 1.134 56.044 54.840 0.116 0.000 0.761 282 L CB -0.743 41.364 42.059 0.080 0.000 0.921 282 L HN 0.222 nan 8.230 nan 0.000 0.444 283 A N 0.915 123.778 122.820 0.073 0.000 1.892 283 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 283 A C -0.040 177.568 177.584 0.040 0.000 1.188 283 A CA 1.902 53.971 52.037 0.053 0.000 0.631 283 A CB -1.893 17.134 19.000 0.045 0.000 0.822 283 A HN 0.283 nan 8.150 nan 0.000 0.447 284 P HA -0.090 nan 4.420 nan 0.000 0.220 284 P C 1.085 178.404 177.300 0.031 0.000 1.148 284 P CA 0.658 63.771 63.100 0.021 0.000 0.803 284 P CB -0.183 31.517 31.700 0.001 0.000 0.782 285 L N 0.001 121.253 121.223 0.048 0.000 2.551 285 L HA -0.149 4.191 4.340 -0.000 0.000 0.230 285 L C 2.007 178.897 176.870 0.033 0.000 1.163 285 L CA 0.844 55.716 54.840 0.054 0.000 0.826 285 L CB -1.040 41.064 42.059 0.076 0.000 0.943 285 L HN 0.179 nan 8.230 nan 0.000 0.452 286 N N 1.100 119.816 118.700 0.026 0.000 2.381 286 N HA -0.165 4.575 4.740 -0.000 0.000 0.182 286 N C 1.591 177.101 175.510 0.000 0.000 1.025 286 N CA 1.388 54.447 53.050 0.015 0.000 0.888 286 N CB -0.190 38.311 38.487 0.024 0.000 0.965 286 N HN 0.255 nan 8.380 nan 0.000 0.438 287 A N -0.327 122.497 122.820 0.008 0.000 2.167 287 A HA 0.160 4.480 4.320 -0.000 0.000 0.214 287 A C 1.665 179.251 177.584 0.003 0.000 1.151 287 A CA 0.712 52.752 52.037 0.004 0.000 0.735 287 A CB -0.107 18.900 19.000 0.011 0.000 0.802 287 A HN 0.354 nan 8.150 nan 0.000 0.467 288 S N -0.916 114.788 115.700 0.007 0.000 2.629 288 S HA 0.424 4.894 4.470 -0.000 0.000 0.236 288 S C 0.076 174.644 174.600 -0.054 0.000 1.010 288 S CA -0.347 57.863 58.200 0.017 0.000 0.981 288 S CB 0.050 63.294 63.200 0.073 0.000 0.919 288 S HN 0.366 nan 8.310 nan 0.000 0.514 289 L N 3.048 124.197 121.223 -0.123 0.000 2.330 289 L HA 0.525 4.865 4.340 -0.000 0.000 0.271 289 L C -2.291 174.385 176.870 -0.323 0.000 1.013 289 L CA -2.498 52.153 54.840 -0.315 0.000 0.816 289 L CB 1.103 43.058 42.059 -0.172 0.000 1.287 289 L HN -0.053 nan 8.230 nan 0.000 0.435 290 P HA 0.033 nan 4.420 nan 0.000 0.269 290 P C 0.173 177.386 177.300 -0.146 0.000 1.215 290 P CA -0.260 62.675 63.100 -0.276 0.000 0.780 290 P CB 1.089 32.617 31.700 -0.287 0.000 0.898 291 A N 2.808 125.576 122.820 -0.086 0.000 1.986 291 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 291 A C 2.240 179.800 177.584 -0.040 0.000 1.171 291 A CA 2.368 54.373 52.037 -0.052 0.000 0.640 291 A CB -1.712 17.265 19.000 -0.039 0.000 0.811 291 A HN 0.694 nan 8.150 nan 0.000 0.451 292 S N -0.887 114.790 115.700 -0.039 0.000 2.440 292 S HA -0.146 4.324 4.470 -0.000 0.000 0.238 292 S C 1.824 176.426 174.600 0.003 0.000 1.010 292 S CA 1.132 59.322 58.200 -0.017 0.000 0.972 292 S CB -0.292 62.908 63.200 0.000 0.000 0.774 292 S HN 0.519 nan 8.310 nan 0.000 0.501 293 R N 0.745 121.244 120.500 -0.001 0.000 2.210 293 R HA 0.401 4.741 4.340 -0.000 0.000 0.203 293 R C 0.792 177.172 176.300 0.133 0.000 1.010 293 R CA 0.043 56.178 56.100 0.058 0.000 1.008 293 R CB -0.776 29.530 30.300 0.010 0.000 0.923 293 R HN 0.464 nan 8.270 nan 0.000 0.469 294 L N -0.184 121.083 121.223 0.073 0.000 2.472 294 L HA 0.254 4.594 4.340 -0.000 0.000 0.260 294 L C 1.291 178.192 176.870 0.053 0.000 1.209 294 L CA -0.280 54.628 54.840 0.114 0.000 0.817 294 L CB 0.306 42.388 42.059 0.038 0.000 1.106 294 L HN 0.052 nan 8.230 nan 0.000 0.479 295 G N -0.078 108.775 108.800 0.089 0.000 2.557 295 G HA2 0.259 4.219 3.960 -0.000 0.000 0.292 295 G HA3 0.259 4.219 3.960 -0.000 0.000 0.292 295 G C 0.602 175.431 174.900 -0.119 0.000 1.237 295 G CA -0.638 44.340 45.100 -0.204 0.000 0.978 295 G HN 0.679 nan 8.290 nan 0.000 0.498 296 R N -0.823 119.584 120.500 -0.154 0.000 2.303 296 R HA -0.079 4.261 4.340 -0.000 0.000 0.225 296 R C 1.311 177.582 176.300 -0.047 0.000 1.114 296 R CA 1.000 57.043 56.100 -0.095 0.000 1.007 296 R CB 0.047 30.288 30.300 -0.097 0.000 0.861 296 R HN 0.520 nan 8.270 nan 0.000 0.471 297 Q N -0.869 118.920 119.800 -0.018 0.000 2.157 297 Q HA 0.170 4.510 4.340 -0.000 0.000 0.229 297 Q C 0.409 176.418 176.000 0.014 0.000 0.827 297 Q CA 0.153 55.956 55.803 -0.000 0.000 1.055 297 Q CB 1.603 30.349 28.738 0.013 0.000 1.157 297 Q HN 0.418 nan 8.270 nan 0.000 0.482 298 G N 2.137 110.944 108.800 0.013 0.000 2.168 298 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 298 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 298 G C 0.033 174.962 174.900 0.048 0.000 0.997 298 G CA 0.685 45.798 45.100 0.021 0.000 0.708 298 G HN 0.459 nan 8.290 nan 0.000 0.520 299 E N 0.311 120.563 120.200 0.087 0.000 2.313 299 E HA 0.673 5.023 4.350 -0.000 0.000 0.272 299 E C 0.349 177.030 176.600 0.135 0.000 1.038 299 E CA -0.103 56.361 56.400 0.108 0.000 0.863 299 E CB 1.479 31.260 29.700 0.136 0.000 1.060 299 E HN 0.915 nan 8.360 nan 0.000 0.402 300 A N 3.486 126.353 122.820 0.078 0.000 2.322 300 A HA 0.473 4.793 4.320 -0.000 0.000 0.269 300 A C -2.257 175.300 177.584 -0.046 0.000 1.094 300 A CA -1.585 50.479 52.037 0.046 0.000 0.807 300 A CB -0.107 18.911 19.000 0.031 0.000 1.047 300 A HN 0.503 nan 8.150 nan 0.000 0.487 301 P HA 0.162 nan 4.420 nan 0.000 0.265 301 P C -0.470 176.671 177.300 -0.265 0.000 1.193 301 P CA 0.417 63.226 63.100 -0.484 0.000 0.765 301 P CB 0.464 31.904 31.700 -0.433 0.000 0.823 302 Q N 0.913 120.535 119.800 -0.297 0.000 2.572 302 Q HA 0.774 5.114 4.340 -0.000 0.000 0.284 302 Q C -0.749 175.141 176.000 -0.184 0.000 1.091 302 Q CA -1.171 54.560 55.803 -0.120 0.000 0.840 302 Q CB 1.996 30.812 28.738 0.130 0.000 1.433 302 Q HN 0.424 nan 8.270 nan 0.000 0.471 303 A N 0.879 123.671 122.820 -0.047 0.000 2.306 303 A HA 0.635 4.955 4.320 -0.000 0.000 0.330 303 A C -1.125 176.490 177.584 0.052 0.000 1.146 303 A CA -0.357 51.647 52.037 -0.056 0.000 0.827 303 A CB 0.679 19.645 19.000 -0.057 0.000 1.178 303 A HN 0.751 nan 8.150 nan 0.000 0.490 304 D N -0.848 119.559 120.400 0.012 0.000 2.801 304 D HA 0.285 4.925 4.640 -0.000 0.000 0.277 304 D C 0.788 177.109 176.300 0.035 0.000 1.125 304 D CA -0.047 54.015 54.000 0.103 0.000 1.102 304 D CB 0.163 41.057 40.800 0.158 0.000 1.400 304 D HN 0.249 nan 8.370 nan 0.000 0.601 305 C N -0.735 118.581 119.300 0.027 0.000 2.425 305 C HA 0.026 4.486 4.460 -0.000 0.000 0.277 305 C C 2.527 177.532 174.990 0.026 0.000 1.280 305 C CA 0.917 59.944 59.018 0.015 0.000 1.744 305 C CB -1.160 26.539 27.740 -0.069 0.000 1.989 305 C HN 0.621 nan 8.230 nan 0.000 0.491 306 R N 1.009 121.476 120.500 -0.055 0.000 2.096 306 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 306 R C 2.047 178.282 176.300 -0.108 0.000 1.127 306 R CA 1.844 57.859 56.100 -0.141 0.000 0.968 306 R CB -0.528 29.625 30.300 -0.245 0.000 0.861 306 R HN 0.504 nan 8.270 nan 0.000 0.440 307 T N -0.151 114.381 114.554 -0.037 0.000 2.680 307 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 307 T C 1.843 176.501 174.700 -0.069 0.000 1.033 307 T CA 1.737 63.822 62.100 -0.026 0.000 1.152 307 T CB -0.334 68.494 68.868 -0.066 0.000 0.859 307 T HN 0.434 nan 8.240 nan 0.000 0.452 308 C N -0.431 118.821 119.300 -0.079 0.000 2.520 308 C HA 0.141 4.601 4.460 -0.000 0.000 0.291 308 C C 2.612 177.482 174.990 -0.200 0.000 1.364 308 C CA -0.332 58.592 59.018 -0.156 0.000 1.781 308 C CB -0.911 26.722 27.740 -0.179 0.000 2.171 308 C HN 0.615 nan 8.230 nan 0.000 0.516 309 H N 0.697 119.693 119.070 -0.123 0.000 2.357 309 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 309 H C 0.715 175.922 175.328 -0.200 0.000 1.082 309 H CA 1.129 57.087 56.048 -0.148 0.000 1.342 309 H CB -0.362 29.320 29.762 -0.134 0.000 1.389 309 H HN 0.581 nan 8.280 nan 0.000 0.511 310 Q N -0.841 118.869 119.800 -0.150 0.000 2.435 310 Q HA -0.221 4.119 4.340 -0.000 0.000 0.312 310 Q C 0.723 176.580 176.000 -0.238 0.000 1.333 310 Q CA 0.296 55.912 55.803 -0.312 0.000 0.883 310 Q CB -1.701 26.930 28.738 -0.178 0.000 1.170 310 Q HN 0.847 nan 8.270 nan 0.000 0.443 311 G N -2.129 106.542 108.800 -0.215 0.000 2.136 311 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 311 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 311 G C -0.018 174.776 174.900 -0.176 0.000 0.989 311 G CA 0.017 45.009 45.100 -0.180 0.000 0.682 311 G HN 0.472 nan 8.290 nan 0.000 0.522 312 V N 0.320 120.125 119.914 -0.183 0.000 2.709 312 V HA 0.567 4.687 4.120 -0.000 0.000 0.308 312 V C 1.658 177.659 176.094 -0.156 0.000 1.062 312 V CA 0.123 62.245 62.300 -0.296 0.000 0.901 312 V CB 1.491 32.992 31.823 -0.537 0.000 1.003 312 V HN 0.673 nan 8.190 nan 0.000 0.425 313 T N 0.621 115.028 114.554 -0.244 0.000 2.778 313 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 313 T C 0.603 175.378 174.700 0.124 0.000 1.050 313 T CA 1.215 63.220 62.100 -0.158 0.000 1.137 313 T CB -0.075 68.613 68.868 -0.300 0.000 0.860 313 T HN 0.542 nan 8.240 nan 0.000 0.468 314 K N 1.965 122.364 120.400 -0.003 0.000 2.376 314 K HA 0.443 4.763 4.320 -0.000 0.000 0.257 314 K C -3.120 173.380 176.600 -0.166 0.000 0.939 314 K CA -2.688 53.592 56.287 -0.012 0.000 0.809 314 K CB 2.263 34.756 32.500 -0.013 0.000 1.121 314 K HN 0.018 nan 8.250 nan 0.000 0.425 315 P HA -0.011 nan 4.420 nan 0.000 0.265 315 P C -0.331 176.905 177.300 -0.107 0.000 1.193 315 P CA 0.099 63.028 63.100 -0.285 0.000 0.765 315 P CB 0.313 31.786 31.700 -0.377 0.000 0.823 316 L N 2.535 123.739 121.223 -0.031 0.000 3.737 316 L HA -0.254 4.086 4.340 -0.000 0.000 0.418 316 L C -0.002 177.074 176.870 0.344 0.000 1.216 316 L CA 0.158 55.110 54.840 0.186 0.000 0.915 316 L CB -2.405 39.743 42.059 0.149 0.000 1.834 316 L HN 0.447 nan 8.230 nan 0.000 0.943 317 F N -1.029 118.942 119.950 0.035 0.000 3.100 317 F HA -0.209 4.318 4.527 -0.000 0.000 0.283 317 F C 1.681 177.513 175.800 0.052 0.000 0.900 317 F CA 1.892 59.919 58.000 0.044 0.000 1.010 317 F CB -1.862 37.167 39.000 0.047 0.000 1.029 317 F HN 0.513 nan 8.300 nan 0.000 0.637 318 G N -1.633 107.249 108.800 0.136 0.000 2.175 318 G HA2 0.047 4.007 3.960 -0.000 0.000 0.244 318 G HA3 0.047 4.007 3.960 -0.000 0.000 0.244 318 G C 0.471 175.450 174.900 0.131 0.000 0.982 318 G CA -0.006 45.160 45.100 0.110 0.000 0.641 318 G HN 1.632 nan 8.290 nan 0.000 0.527 319 A N -0.176 122.758 122.820 0.190 0.000 2.561 319 A HA 0.613 4.933 4.320 -0.000 0.000 0.234 319 A C 0.769 178.465 177.584 0.188 0.000 1.055 319 A CA 1.629 53.786 52.037 0.200 0.000 0.756 319 A CB 0.543 19.745 19.000 0.337 0.000 0.986 319 A HN 1.775 nan 8.150 nan 0.000 0.505 320 S N 0.483 116.244 115.700 0.102 0.000 2.595 320 S HA 0.739 5.209 4.470 -0.000 0.000 0.281 320 S C 0.061 174.680 174.600 0.032 0.000 1.117 320 S CA -0.824 57.428 58.200 0.088 0.000 0.873 320 S CB 1.000 64.238 63.200 0.063 0.000 1.108 320 S HN 0.646 nan 8.310 nan 0.000 0.477 321 R N 2.183 122.733 120.500 0.084 0.000 2.527 321 R HA 0.183 4.522 4.340 -0.000 0.000 0.402 321 R C 1.130 177.542 176.300 0.186 0.000 0.933 321 R CA -0.159 56.023 56.100 0.137 0.000 1.171 321 R CB -0.737 29.722 30.300 0.265 0.000 1.612 321 R HN 0.632 nan 8.270 nan 0.000 0.546 322 L N 1.720 123.014 121.223 0.119 0.000 2.013 322 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 322 L C 1.817 178.738 176.870 0.085 0.000 1.073 322 L CA 2.032 56.936 54.840 0.108 0.000 0.753 322 L CB -0.025 42.075 42.059 0.070 0.000 0.890 322 L HN 0.007 nan 8.230 nan 0.000 0.432 323 K N -0.789 119.636 120.400 0.040 0.000 2.365 323 K HA -0.078 4.242 4.320 -0.000 0.000 0.199 323 K C 1.429 178.001 176.600 -0.046 0.000 1.045 323 K CA 1.034 57.324 56.287 0.005 0.000 0.962 323 K CB -0.114 32.382 32.500 -0.007 0.000 0.759 323 K HN 0.462 nan 8.250 nan 0.000 0.469 324 D N -0.339 120.011 120.400 -0.083 0.000 2.249 324 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 324 D C -0.046 175.914 176.300 -0.567 0.000 0.962 324 D CA 1.064 54.867 54.000 -0.328 0.000 0.860 324 D CB 0.311 40.883 40.800 -0.380 0.000 0.955 324 D HN 0.197 nan 8.370 nan 0.000 0.505 325 Y N 0.124 120.483 120.300 0.098 0.000 2.511 325 Y HA 0.218 4.768 4.550 -0.000 0.000 0.356 325 Y C -1.759 174.199 175.900 0.096 0.000 1.002 325 Y CA -1.853 56.319 58.100 0.119 0.000 1.127 325 Y CB 1.355 39.952 38.460 0.227 0.000 1.137 325 Y HN -0.120 nan 8.280 nan 0.000 0.652 326 P HA -0.176 nan 4.420 nan 0.000 0.223 326 P C 0.366 177.742 177.300 0.128 0.000 1.144 326 P CA 1.357 64.525 63.100 0.114 0.000 0.783 326 P CB 0.479 32.219 31.700 0.067 0.000 0.771 327 E N 0.185 120.480 120.200 0.159 0.000 2.265 327 E HA -0.083 4.266 4.350 -0.000 0.000 0.196 327 E C 1.867 178.548 176.600 0.136 0.000 0.996 327 E CA 0.730 57.216 56.400 0.142 0.000 0.832 327 E CB -0.925 28.866 29.700 0.150 0.000 0.756 327 E HN 0.335 nan 8.360 nan 0.000 0.491 328 L N -0.251 121.068 121.223 0.160 0.000 2.591 328 L HA 0.270 4.610 4.340 -0.000 0.000 0.228 328 L C 0.710 177.640 176.870 0.101 0.000 1.133 328 L CA 0.090 55.008 54.840 0.130 0.000 0.880 328 L CB -0.427 41.722 42.059 0.150 0.000 1.033 328 L HN 0.240 nan 8.230 nan 0.000 0.450 329 G N 0.582 109.440 108.800 0.098 0.000 2.515 329 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.686 329 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.686 329 G C -3.086 171.856 174.900 0.070 0.000 1.274 329 G CA -1.106 44.039 45.100 0.076 0.000 0.874 329 G HN -0.132 nan 8.290 nan 0.000 0.631 330 P HA 0.461 nan 4.420 nan 0.000 0.275 330 P C -0.199 177.126 177.300 0.042 0.000 1.227 330 P CA -0.325 62.799 63.100 0.041 0.000 0.781 330 P CB 0.975 32.689 31.700 0.024 0.000 0.906 331 I N 1.532 122.127 120.570 0.041 0.000 2.315 331 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 331 I C 1.261 177.396 176.117 0.031 0.000 1.006 331 I CA -0.548 60.778 61.300 0.043 0.000 1.265 331 I CB 0.059 38.090 38.000 0.052 0.000 1.387 331 I HN 0.432 nan 8.210 nan 0.000 0.475 332 K N 0.000 120.417 120.400 0.029 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.300 56.287 0.021 0.000 0.838 332 K CB 0.000 32.511 32.500 0.019 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543