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 3lb0_1_A DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSNAMK TVTVRDLVVG EGAPKIIVSL MGKTITDVKS EALAYREADF DATA SEQUENCE DILEWRVDHF ANVTTAESVL EAAGAIREII TDKPLLFTFR SAKEGGEQAL DATA SEQUENCE TTGQYIDLNR AAVDSGLVDM IDLELFTGDD EVKATVGYAH QHNVAVIMSN DATA SEQUENCE HDFHKTPAAE EIVQRLRKMQ ELGADIPKIA VMPQTKADVL TLLTATVEMQ DATA SEQUENCE ERYADRPIIT MSMSKTGVIS RLAGEVFGSA ATFGAVKKAS APGQISVADL DATA SEQUENCE RTVLTILHQ 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.508 175.510 -0.002 0.000 1.280 -7 N CA 0.000 53.067 53.050 0.028 0.000 0.885 -7 N CB 0.000 38.499 38.487 0.020 0.000 1.341 -6 L N 0.999 122.217 121.223 -0.008 0.000 2.795 -6 L HA 0.693 5.038 4.340 0.009 0.000 0.260 -6 L C -1.347 175.411 176.870 -0.186 0.000 0.935 -6 L CA -1.246 53.498 54.840 -0.158 0.000 0.985 -6 L CB 0.796 42.706 42.059 -0.248 0.000 1.433 -6 L HN 0.575 nan 8.230 nan 0.000 0.447 -5 Y N 2.638 122.755 120.300 -0.304 0.000 2.567 -5 Y HA 0.900 5.495 4.550 0.075 0.000 0.333 -5 Y C -1.227 174.402 175.900 -0.451 0.000 1.106 -5 Y CA -1.347 56.620 58.100 -0.220 0.000 1.157 -5 Y CB 1.209 39.638 38.460 -0.051 0.000 1.277 -5 Y HN 0.388 nan 8.280 nan 0.000 0.490 -4 F N 0.704 120.686 119.950 0.053 0.000 2.575 -4 F HA 0.602 5.128 4.527 -0.003 0.000 0.330 -4 F C -0.524 175.320 175.800 0.074 0.000 1.056 -4 F CA -0.937 57.039 58.000 -0.039 0.000 0.964 -4 F CB 2.296 41.288 39.000 -0.013 0.000 1.258 -4 F HN 0.657 nan 8.300 nan 0.000 0.484 -3 Q N 0.087 120.009 119.800 0.204 0.000 2.386 -3 Q HA 0.550 4.896 4.340 0.009 0.000 0.274 -3 Q C -1.827 174.235 176.000 0.103 0.000 1.011 -3 Q CA -0.965 54.934 55.803 0.160 0.000 0.867 -3 Q CB 2.086 30.919 28.738 0.159 0.000 1.409 -3 Q HN 0.530 nan 8.270 nan 0.000 0.395 -2 S N 1.196 116.947 115.700 0.085 0.000 2.659 -2 S HA 0.247 4.722 4.470 0.009 0.000 0.312 -2 S C 0.362 174.992 174.600 0.049 0.000 1.114 -2 S CA -0.386 57.848 58.200 0.056 0.000 1.063 -2 S CB 0.797 64.023 63.200 0.044 0.000 0.996 -2 S HN 0.772 nan 8.310 nan 0.000 0.478 -1 N N 5.101 123.825 118.700 0.040 0.000 2.309 -1 N HA -0.044 4.701 4.740 0.009 0.000 0.182 -1 N C 1.443 176.972 175.510 0.033 0.000 1.018 -1 N CA 1.600 54.672 53.050 0.038 0.000 0.876 -1 N CB -0.506 38.001 38.487 0.033 0.000 0.972 -1 N HN 0.533 nan 8.380 nan 0.000 0.434 0 A N 0.030 122.866 122.820 0.026 0.000 1.975 0 A HA 0.200 4.526 4.320 0.009 0.000 0.215 0 A C 1.939 179.535 177.584 0.020 0.000 1.170 0 A CA 0.824 52.873 52.037 0.020 0.000 0.656 0 A CB -0.136 18.872 19.000 0.015 0.000 0.821 0 A HN 0.194 nan 8.150 nan 0.000 0.449 1 M N -0.603 119.011 119.600 0.023 0.000 2.509 1 M HA 0.163 4.648 4.480 0.009 0.000 0.250 1 M C -0.056 176.261 176.300 0.029 0.000 1.132 1 M CA 0.332 55.645 55.300 0.022 0.000 1.080 1 M CB -0.963 31.648 32.600 0.019 0.000 1.408 1 M HN 0.383 nan 8.290 nan 0.000 0.484 2 K N 2.044 122.466 120.400 0.036 0.000 3.244 2 K HA -0.139 4.186 4.320 0.009 0.000 0.270 2 K C -0.182 176.447 176.600 0.048 0.000 1.016 2 K CA 0.840 57.153 56.287 0.043 0.000 0.754 2 K CB -2.414 30.110 32.500 0.040 0.000 1.326 2 K HN 0.619 nan 8.250 nan 0.000 0.465 3 T N -3.368 111.219 114.554 0.056 0.000 2.916 3 T HA 0.716 5.071 4.350 0.009 0.000 0.292 3 T C -0.227 174.528 174.700 0.092 0.000 1.055 3 T CA -0.931 61.207 62.100 0.063 0.000 1.009 3 T CB 2.612 71.512 68.868 0.053 0.000 1.118 3 T HN -0.032 nan 8.240 nan 0.000 0.497 4 V N 1.698 121.672 119.914 0.100 0.000 2.525 4 V HA 0.538 4.663 4.120 0.009 0.000 0.299 4 V C -0.287 175.897 176.094 0.149 0.000 1.034 4 V CA -0.712 61.676 62.300 0.147 0.000 0.863 4 V CB 2.056 33.947 31.823 0.114 0.000 0.999 4 V HN 1.157 nan 8.190 nan 0.000 0.423 5 T N 4.654 119.343 114.554 0.225 0.000 2.756 5 T HA 0.611 4.966 4.350 0.009 0.000 0.290 5 T C -0.387 174.477 174.700 0.274 0.000 0.985 5 T CA -0.342 61.886 62.100 0.215 0.000 0.955 5 T CB 1.266 70.262 68.868 0.213 0.000 0.930 5 T HN 0.363 nan 8.240 nan 0.000 0.451 6 V N 4.640 124.660 119.914 0.176 0.000 2.540 6 V HA 0.495 4.620 4.120 0.009 0.000 0.302 6 V C 0.632 176.799 176.094 0.122 0.000 1.035 6 V CA -1.288 61.105 62.300 0.155 0.000 0.873 6 V CB 1.440 33.308 31.823 0.076 0.000 0.992 6 V HN 0.904 nan 8.190 nan 0.000 0.428 7 R N 3.350 123.928 120.500 0.129 0.000 3.184 7 R HA -0.234 4.112 4.340 0.009 0.000 0.242 7 R C 0.272 176.613 176.300 0.069 0.000 0.907 7 R CA 0.753 56.907 56.100 0.091 0.000 0.618 7 R CB -1.184 29.155 30.300 0.064 0.000 1.016 7 R HN 0.991 nan 8.270 nan 0.000 0.469 8 D N -2.640 117.812 120.400 0.086 0.000 2.837 8 D HA -0.231 4.415 4.640 0.009 0.000 0.195 8 D C 0.101 176.417 176.300 0.026 0.000 1.033 8 D CA 1.720 55.748 54.000 0.045 0.000 1.021 8 D CB -0.753 40.058 40.800 0.018 0.000 1.101 8 D HN 0.330 nan 8.370 nan 0.000 0.431 9 L N 1.517 122.761 121.223 0.035 0.000 2.281 9 L HA 0.357 4.702 4.340 0.009 0.000 0.285 9 L C -0.249 176.641 176.870 0.033 0.000 1.074 9 L CA -0.449 54.401 54.840 0.017 0.000 0.817 9 L CB 1.418 43.484 42.059 0.012 0.000 1.168 9 L HN -0.111 nan 8.230 nan 0.000 0.434 10 V N 6.744 126.667 119.914 0.015 0.000 2.339 10 V HA 0.239 4.365 4.120 0.009 0.000 0.261 10 V C 0.092 176.197 176.094 0.019 0.000 1.058 10 V CA -0.634 61.681 62.300 0.024 0.000 0.897 10 V CB 0.901 32.729 31.823 0.008 0.000 1.052 10 V HN 0.513 nan 8.190 nan 0.000 0.480 11 V N 4.693 124.627 119.914 0.034 0.000 2.461 11 V HA 0.675 4.801 4.120 0.009 0.000 0.275 11 V C 1.258 177.372 176.094 0.033 0.000 1.047 11 V CA 0.936 63.252 62.300 0.026 0.000 0.955 11 V CB 0.543 32.385 31.823 0.031 0.000 0.988 11 V HN 1.120 nan 8.190 nan 0.000 0.471 12 G N 3.863 112.678 108.800 0.025 0.000 2.184 12 G HA2 -0.163 3.802 3.960 0.009 0.000 0.206 12 G HA3 -0.163 3.802 3.960 0.009 0.000 0.206 12 G C 0.034 174.949 174.900 0.025 0.000 0.995 12 G CA 0.144 45.263 45.100 0.030 0.000 0.651 12 G HN 0.760 nan 8.290 nan 0.000 0.511 13 E N 0.190 120.399 120.200 0.015 0.000 2.212 13 E HA 0.546 4.901 4.350 0.009 0.000 0.268 13 E C 1.084 177.685 176.600 0.001 0.000 0.902 13 E CA 0.222 56.631 56.400 0.014 0.000 0.779 13 E CB 1.295 31.000 29.700 0.008 0.000 1.172 13 E HN 1.547 nan 8.360 nan 0.000 0.409 14 G N 2.624 111.441 108.800 0.028 0.000 2.566 14 G HA2 -0.277 3.688 3.960 0.009 0.000 0.280 14 G HA3 -0.277 3.688 3.960 0.009 0.000 0.280 14 G C 0.073 174.952 174.900 -0.036 0.000 1.225 14 G CA -0.148 44.963 45.100 0.018 0.000 0.966 14 G HN 1.017 nan 8.290 nan 0.000 0.560 15 A N 1.408 124.091 122.820 -0.229 0.000 2.407 15 A HA 0.666 4.992 4.320 0.009 0.000 0.248 15 A C -1.494 176.045 177.584 -0.074 0.000 1.082 15 A CA -0.102 51.852 52.037 -0.139 0.000 0.785 15 A CB -0.067 18.788 19.000 -0.243 0.000 1.020 15 A HN 0.647 nan 8.150 nan 0.000 0.489 16 P HA 0.059 nan 4.420 nan 0.000 0.266 16 P C -0.476 176.807 177.300 -0.028 0.000 1.193 16 P CA 0.199 63.292 63.100 -0.011 0.000 0.770 16 P CB 0.358 32.066 31.700 0.014 0.000 0.836 17 K N 2.543 122.927 120.400 -0.028 0.000 2.118 17 K HA 0.414 4.739 4.320 0.009 0.000 0.264 17 K C 0.238 176.809 176.600 -0.048 0.000 1.000 17 K CA -0.457 55.807 56.287 -0.038 0.000 0.929 17 K CB 0.683 33.163 32.500 -0.034 0.000 1.021 17 K HN 0.422 nan 8.250 nan 0.000 0.463 18 I N 3.581 124.130 120.570 -0.035 0.000 2.321 18 I HA 0.291 4.466 4.170 0.009 0.000 0.291 18 I C 0.124 176.207 176.117 -0.056 0.000 0.998 18 I CA -0.571 60.707 61.300 -0.037 0.000 1.227 18 I CB 0.668 38.682 38.000 0.023 0.000 1.368 18 I HN 0.259 nan 8.210 nan 0.000 0.466 19 I N 7.205 127.619 120.570 -0.259 0.000 2.377 19 I HA 0.390 4.566 4.170 0.009 0.000 0.293 19 I C -0.175 175.770 176.117 -0.287 0.000 0.987 19 I CA -0.910 60.146 61.300 -0.405 0.000 1.185 19 I CB 1.721 39.089 38.000 -1.054 0.000 1.341 19 I HN 0.296 nan 8.210 nan 0.000 0.455 20 V N 1.805 121.626 119.914 -0.156 0.000 2.628 20 V HA 0.629 4.754 4.120 0.009 0.000 0.306 20 V C -0.178 175.958 176.094 0.070 0.000 1.045 20 V CA -0.399 61.849 62.300 -0.086 0.000 0.905 20 V CB 1.708 33.327 31.823 -0.340 0.000 0.997 20 V HN 0.679 nan 8.190 nan 0.000 0.436 21 S N 4.562 120.386 115.700 0.207 0.000 2.437 21 S HA 0.645 5.120 4.470 0.009 0.000 0.305 21 S C -0.486 174.220 174.600 0.176 0.000 1.109 21 S CA -0.437 57.880 58.200 0.195 0.000 1.099 21 S CB 1.274 64.576 63.200 0.171 0.000 1.004 21 S HN 0.912 nan 8.310 nan 0.000 0.475 22 L N 4.519 125.747 121.223 0.009 0.000 2.265 22 L HA 0.560 4.905 4.340 0.009 0.000 0.288 22 L C -0.981 175.859 176.870 -0.050 0.000 1.058 22 L CA -0.287 54.416 54.840 -0.229 0.000 0.809 22 L CB 0.468 42.284 42.059 -0.405 0.000 1.179 22 L HN 0.645 nan 8.230 nan 0.000 0.429 23 M N 5.194 124.725 119.600 -0.116 0.000 2.125 23 M HA 0.538 5.024 4.480 0.009 0.000 0.321 23 M C -0.203 176.109 176.300 0.020 0.000 0.983 23 M CA -0.315 54.905 55.300 -0.133 0.000 0.934 23 M CB 1.892 34.255 32.600 -0.394 0.000 1.542 23 M HN 0.657 nan 8.290 nan 0.000 0.424 24 G N 2.038 110.947 108.800 0.182 0.000 2.733 24 G HA2 0.292 4.258 3.960 0.009 0.000 0.289 24 G HA3 0.292 4.258 3.960 0.009 0.000 0.289 24 G C -0.128 174.979 174.900 0.345 0.000 1.473 24 G CA -0.537 44.690 45.100 0.212 0.000 1.123 24 G HN 0.811 nan 8.290 nan 0.000 0.544 25 K N 0.818 121.346 120.400 0.214 0.000 2.025 25 K HA -0.014 4.312 4.320 0.009 0.000 0.207 25 K C 1.382 178.014 176.600 0.053 0.000 1.049 25 K CA 1.740 58.108 56.287 0.135 0.000 0.933 25 K CB 0.057 32.592 32.500 0.058 0.000 0.714 25 K HN 0.627 nan 8.250 nan 0.000 0.438 26 T N -2.461 112.157 114.554 0.106 0.000 2.940 26 T HA 0.193 4.548 4.350 0.009 0.000 0.288 26 T C 0.952 175.813 174.700 0.269 0.000 1.045 26 T CA -0.840 61.303 62.100 0.072 0.000 1.018 26 T CB 1.235 70.121 68.868 0.029 0.000 1.151 26 T HN 0.018 nan 8.240 nan 0.000 0.529 27 I N 1.232 121.973 120.570 0.286 0.000 2.208 27 I HA -0.107 4.069 4.170 0.009 0.000 0.245 27 I C 2.324 178.501 176.117 0.100 0.000 1.097 27 I CA 2.038 63.484 61.300 0.243 0.000 1.363 27 I CB -1.018 37.100 38.000 0.197 0.000 1.051 27 I HN 0.906 nan 8.210 nan 0.000 0.413 28 T N 0.679 115.277 114.554 0.074 0.000 2.684 28 T HA -0.186 4.170 4.350 0.009 0.000 0.267 28 T C 1.621 176.339 174.700 0.030 0.000 1.036 28 T CA 1.825 63.947 62.100 0.038 0.000 1.148 28 T CB -0.461 68.425 68.868 0.030 0.000 0.863 28 T HN 0.422 nan 8.240 nan 0.000 0.436 29 D N 0.720 121.150 120.400 0.050 0.000 2.144 29 D HA -0.049 4.597 4.640 0.009 0.000 0.199 29 D C 2.302 178.604 176.300 0.003 0.000 0.984 29 D CA 0.680 54.703 54.000 0.038 0.000 0.834 29 D CB -0.410 40.431 40.800 0.069 0.000 0.955 29 D HN 0.209 nan 8.370 nan 0.000 0.465 30 V N 1.448 121.368 119.914 0.010 0.000 2.295 30 V HA -0.241 3.885 4.120 0.009 0.000 0.246 30 V C 2.386 178.387 176.094 -0.155 0.000 1.049 30 V CA 1.580 63.813 62.300 -0.112 0.000 1.024 30 V CB -0.318 31.392 31.823 -0.188 0.000 0.648 30 V HN 0.170 nan 8.190 nan 0.000 0.447 31 K N 0.771 121.114 120.400 -0.095 0.000 2.026 31 K HA -0.159 4.166 4.320 0.009 0.000 0.208 31 K C 2.400 178.962 176.600 -0.063 0.000 1.048 31 K CA 1.848 58.084 56.287 -0.084 0.000 0.929 31 K CB -0.415 32.057 32.500 -0.048 0.000 0.713 31 K HN 0.639 nan 8.250 nan 0.000 0.439 32 S N 1.208 116.885 115.700 -0.038 0.000 2.383 32 S HA -0.099 4.376 4.470 0.009 0.000 0.227 32 S C 1.823 176.410 174.600 -0.022 0.000 1.026 32 S CA 0.752 58.942 58.200 -0.017 0.000 0.981 32 S CB -0.125 63.076 63.200 0.003 0.000 0.818 32 S HN 0.163 nan 8.310 nan 0.000 0.472 33 E N 2.129 122.285 120.200 -0.072 0.000 2.110 33 E HA 0.002 4.357 4.350 0.009 0.000 0.193 33 E C 2.444 178.918 176.600 -0.209 0.000 0.988 33 E CA 1.223 57.539 56.400 -0.140 0.000 0.804 33 E CB -0.778 28.753 29.700 -0.281 0.000 0.745 33 E HN 0.667 nan 8.360 nan 0.000 0.458 34 A N 1.166 123.858 122.820 -0.212 0.000 1.902 34 A HA -0.149 4.177 4.320 0.009 0.000 0.217 34 A C 2.397 179.986 177.584 0.008 0.000 1.181 34 A CA 1.140 53.086 52.037 -0.150 0.000 0.623 34 A CB -0.704 18.206 19.000 -0.151 0.000 0.818 34 A HN 0.180 nan 8.150 nan 0.000 0.443 35 L N -0.838 120.392 121.223 0.012 0.000 2.046 35 L HA -0.178 4.167 4.340 0.009 0.000 0.208 35 L C 3.095 180.025 176.870 0.100 0.000 1.077 35 L CA 1.073 55.944 54.840 0.051 0.000 0.747 35 L CB -0.564 41.512 42.059 0.028 0.000 0.896 35 L HN 0.422 nan 8.230 nan 0.000 0.432 36 A N -0.753 122.143 122.820 0.126 0.000 1.902 36 A HA -0.233 4.092 4.320 0.009 0.000 0.217 36 A C 2.063 179.785 177.584 0.230 0.000 1.181 36 A CA 1.476 53.612 52.037 0.165 0.000 0.623 36 A CB -0.811 18.300 19.000 0.185 0.000 0.818 36 A HN 0.360 nan 8.150 nan 0.000 0.443 37 Y N -0.368 119.934 120.300 0.004 0.000 2.293 37 Y HA -0.117 4.434 4.550 0.002 0.000 0.291 37 Y C 2.421 178.432 175.900 0.185 0.000 1.137 37 Y CA 1.305 59.410 58.100 0.008 0.000 1.202 37 Y CB -0.534 37.843 38.460 -0.138 0.000 0.990 37 Y HN 0.378 nan 8.280 nan 0.000 0.537 38 R N 0.809 121.484 120.500 0.293 0.000 2.127 38 R HA -0.133 4.212 4.340 0.009 0.000 0.238 38 R C 1.594 177.993 176.300 0.164 0.000 1.134 38 R CA 1.471 57.708 56.100 0.228 0.000 0.975 38 R CB -0.116 30.262 30.300 0.131 0.000 0.865 38 R HN 0.124 nan 8.270 nan 0.000 0.447 39 E N -0.019 120.261 120.200 0.134 0.000 2.482 39 E HA 0.073 4.428 4.350 0.009 0.000 0.196 39 E C 0.109 176.756 176.600 0.078 0.000 1.047 39 E CA 0.709 57.158 56.400 0.081 0.000 0.869 39 E CB 0.227 29.962 29.700 0.058 0.000 0.836 39 E HN 0.417 nan 8.360 nan 0.000 0.520 40 A N 1.183 124.083 122.820 0.133 0.000 2.281 40 A HA 0.298 4.623 4.320 0.009 0.000 0.329 40 A C -0.490 177.205 177.584 0.186 0.000 1.122 40 A CA -0.587 51.528 52.037 0.130 0.000 0.850 40 A CB 0.821 19.860 19.000 0.065 0.000 1.207 40 A HN -0.109 nan 8.150 nan 0.000 0.495 41 D N 0.744 121.215 120.400 0.119 0.000 2.485 41 D HA 0.510 5.156 4.640 0.009 0.000 0.221 41 D C -0.798 175.561 176.300 0.099 0.000 1.112 41 D CA 0.036 54.056 54.000 0.034 0.000 0.911 41 D CB -0.409 40.392 40.800 0.000 0.000 1.019 41 D HN 0.344 nan 8.370 nan 0.000 0.516 42 F N 0.295 120.221 119.950 -0.039 0.000 2.675 42 F HA 0.568 5.091 4.527 -0.008 0.000 0.324 42 F C 0.236 176.015 175.800 -0.035 0.000 1.106 42 F CA -0.868 57.105 58.000 -0.045 0.000 0.970 42 F CB 1.171 40.144 39.000 -0.045 0.000 1.385 42 F HN -0.128 nan 8.300 nan 0.000 0.489 43 D N 0.564 120.993 120.400 0.048 0.000 2.463 43 D HA 0.290 4.936 4.640 0.009 0.000 0.237 43 D C 0.204 176.550 176.300 0.076 0.000 1.013 43 D CA 1.086 55.056 54.000 -0.050 0.000 0.910 43 D CB 1.282 42.065 40.800 -0.029 0.000 1.080 43 D HN 0.341 nan 8.370 nan 0.000 0.498 44 I N 1.369 122.093 120.570 0.257 0.000 2.545 44 I HA 0.278 4.454 4.170 0.009 0.000 0.292 44 I C -0.928 175.372 176.117 0.305 0.000 1.040 44 I CA -0.838 60.599 61.300 0.227 0.000 1.068 44 I CB 3.220 41.255 38.000 0.059 0.000 1.251 44 I HN -0.208 nan 8.210 nan 0.000 0.424 45 L N 6.069 127.465 121.223 0.288 0.000 2.265 45 L HA 0.442 4.787 4.340 0.009 0.000 0.289 45 L C -0.128 176.811 176.870 0.115 0.000 1.033 45 L CA -0.178 54.736 54.840 0.123 0.000 0.814 45 L CB 1.117 43.259 42.059 0.138 0.000 1.203 45 L HN 0.631 nan 8.230 nan 0.000 0.423 46 E N 4.712 124.972 120.200 0.100 0.000 2.174 46 E HA 0.088 4.443 4.350 0.009 0.000 0.282 46 E C -1.683 175.025 176.600 0.181 0.000 0.992 46 E CA -0.796 55.698 56.400 0.157 0.000 0.803 46 E CB 0.859 30.688 29.700 0.214 0.000 1.090 46 E HN 0.603 nan 8.360 nan 0.000 0.396 47 W N 6.549 127.820 121.300 -0.048 0.000 2.308 47 W HA 0.270 4.928 4.660 -0.002 0.000 0.311 47 W C -0.684 175.735 176.519 -0.167 0.000 1.088 47 W CA -1.291 55.976 57.345 -0.129 0.000 1.309 47 W CB 0.707 30.082 29.460 -0.142 0.000 1.229 47 W HN 0.445 nan 8.180 nan 0.000 0.427 48 R N 5.864 126.299 120.500 -0.107 0.000 2.429 48 R HA 0.081 4.427 4.340 0.009 0.000 0.302 48 R C 0.835 176.839 176.300 -0.493 0.000 1.268 48 R CA -0.050 55.891 56.100 -0.266 0.000 1.090 48 R CB 0.053 30.268 30.300 -0.142 0.000 1.102 48 R HN 0.533 nan 8.270 nan 0.000 0.522 49 V N 1.756 121.131 119.914 -0.899 0.000 2.759 49 V HA -0.216 3.909 4.120 0.009 0.000 0.256 49 V C 1.920 177.829 176.094 -0.309 0.000 1.080 49 V CA 1.930 63.633 62.300 -0.996 0.000 1.101 49 V CB -0.434 30.611 31.823 -1.298 0.000 0.698 49 V HN 0.624 nan 8.190 nan 0.000 0.477 50 D N -0.732 119.400 120.400 -0.446 0.000 2.310 50 D HA -0.228 4.417 4.640 0.009 0.000 0.212 50 D C 1.628 177.798 176.300 -0.216 0.000 0.965 50 D CA 1.067 54.718 54.000 -0.581 0.000 0.879 50 D CB -0.486 39.628 40.800 -1.143 0.000 0.921 50 D HN 0.569 nan 8.370 nan 0.000 0.510 51 H N -1.022 117.956 119.070 -0.154 0.000 2.551 51 H HA 0.050 4.612 4.556 0.009 0.000 0.266 51 H C -0.114 175.283 175.328 0.115 0.000 0.977 51 H CA -0.085 55.950 56.048 -0.022 0.000 1.163 51 H CB 0.135 29.900 29.762 0.005 0.000 1.381 51 H HN 0.104 nan 8.280 nan 0.000 0.581 52 F N 1.380 121.380 119.950 0.084 0.000 2.424 52 F HA 0.327 4.862 4.527 0.013 0.000 0.356 52 F C 1.182 177.041 175.800 0.099 0.000 1.110 52 F CA -0.671 57.415 58.000 0.143 0.000 1.161 52 F CB 0.830 39.962 39.000 0.219 0.000 1.115 52 F HN -0.059 nan 8.300 nan 0.000 0.507 53 A N 4.380 127.013 122.820 -0.312 0.000 1.933 53 A HA -0.192 4.133 4.320 0.009 0.000 0.218 53 A C 1.434 178.855 177.584 -0.272 0.000 1.175 53 A CA 1.528 53.412 52.037 -0.255 0.000 0.628 53 A CB -0.463 18.404 19.000 -0.222 0.000 0.814 53 A HN 0.716 nan 8.150 nan 0.000 0.444 54 N N 0.006 118.369 118.700 -0.562 0.000 2.455 54 N HA 0.122 4.868 4.740 0.009 0.000 0.258 54 N C 0.839 176.420 175.510 0.119 0.000 1.158 54 N CA 0.194 53.112 53.050 -0.221 0.000 0.893 54 N CB 0.648 39.002 38.487 -0.221 0.000 1.173 54 N HN 0.217 nan 8.380 nan 0.000 0.503 55 V N 0.563 120.599 119.914 0.204 0.000 2.720 55 V HA -0.161 3.964 4.120 0.009 0.000 0.256 55 V C 1.925 178.116 176.094 0.163 0.000 1.082 55 V CA 2.243 64.727 62.300 0.308 0.000 1.101 55 V CB -0.605 31.398 31.823 0.301 0.000 0.693 55 V HN 0.479 nan 8.190 nan 0.000 0.479 56 T N -3.176 111.436 114.554 0.097 0.000 3.148 56 T HA 0.043 4.399 4.350 0.009 0.000 0.253 56 T C 0.790 175.526 174.700 0.060 0.000 1.134 56 T CA 0.672 62.803 62.100 0.051 0.000 1.051 56 T CB -0.487 68.396 68.868 0.025 0.000 0.959 56 T HN 0.457 nan 8.240 nan 0.000 0.525 57 T N 2.123 116.735 114.554 0.097 0.000 2.801 57 T HA 0.665 5.021 4.350 0.009 0.000 0.306 57 T C 1.513 176.291 174.700 0.129 0.000 1.020 57 T CA -0.185 61.972 62.100 0.095 0.000 0.948 57 T CB 1.209 70.132 68.868 0.091 0.000 0.962 57 T HN 0.282 nan 8.240 nan 0.000 0.465 58 A N 2.783 125.656 122.820 0.089 0.000 1.927 58 A HA -0.185 4.140 4.320 0.009 0.000 0.220 58 A C 2.192 179.840 177.584 0.106 0.000 1.185 58 A CA 1.837 53.926 52.037 0.086 0.000 0.639 58 A CB -0.440 18.586 19.000 0.043 0.000 0.820 58 A HN 0.836 nan 8.150 nan 0.000 0.451 59 E N -0.169 120.088 120.200 0.094 0.000 2.110 59 E HA -0.148 4.208 4.350 0.009 0.000 0.193 59 E C 2.105 178.787 176.600 0.136 0.000 0.988 59 E CA 1.366 57.822 56.400 0.093 0.000 0.804 59 E CB -0.087 29.656 29.700 0.072 0.000 0.745 59 E HN 0.596 nan 8.360 nan 0.000 0.458 60 S N 0.107 115.921 115.700 0.190 0.000 2.368 60 S HA -0.118 4.358 4.470 0.009 0.000 0.224 60 S C 2.080 176.908 174.600 0.381 0.000 1.029 60 S CA 1.072 59.451 58.200 0.299 0.000 0.988 60 S CB -0.142 63.264 63.200 0.344 0.000 0.838 60 S HN 0.140 nan 8.310 nan 0.000 0.462 61 V N 1.956 122.094 119.914 0.374 0.000 2.343 61 V HA -0.132 3.994 4.120 0.009 0.000 0.247 61 V C 2.266 178.516 176.094 0.261 0.000 1.051 61 V CA 1.498 64.012 62.300 0.356 0.000 1.036 61 V CB -0.659 31.372 31.823 0.347 0.000 0.654 61 V HN 0.358 nan 8.190 nan 0.000 0.451 62 L N 0.420 121.746 121.223 0.172 0.000 2.046 62 L HA -0.177 4.168 4.340 0.009 0.000 0.208 62 L C 2.434 179.334 176.870 0.049 0.000 1.077 62 L CA 2.342 57.240 54.840 0.098 0.000 0.747 62 L CB -0.782 41.316 42.059 0.065 0.000 0.896 62 L HN 0.491 nan 8.230 nan 0.000 0.432 63 E N -0.587 119.649 120.200 0.059 0.000 2.051 63 E HA -0.254 4.101 4.350 0.009 0.000 0.192 63 E C 2.067 178.631 176.600 -0.059 0.000 0.991 63 E CA 1.277 57.691 56.400 0.022 0.000 0.799 63 E CB -0.186 29.553 29.700 0.066 0.000 0.748 63 E HN 0.601 nan 8.360 nan 0.000 0.449 64 A N 1.255 124.005 122.820 -0.118 0.000 1.902 64 A HA -0.095 4.231 4.320 0.009 0.000 0.217 64 A C 2.426 179.654 177.584 -0.593 0.000 1.181 64 A CA 1.885 53.676 52.037 -0.409 0.000 0.623 64 A CB -0.843 17.713 19.000 -0.740 0.000 0.818 64 A HN 0.434 nan 8.150 nan 0.000 0.443 65 A N -0.463 122.102 122.820 -0.425 0.000 1.908 65 A HA 0.084 4.409 4.320 0.009 0.000 0.218 65 A C 2.416 179.897 177.584 -0.172 0.000 1.181 65 A CA 2.014 53.893 52.037 -0.264 0.000 0.627 65 A CB -1.408 17.655 19.000 0.105 0.000 0.818 65 A HN 0.757 nan 8.150 nan 0.000 0.445 66 G N -0.677 108.057 108.800 -0.111 0.000 2.422 66 G HA2 0.025 3.990 3.960 0.009 0.000 0.218 66 G HA3 0.025 3.990 3.960 0.009 0.000 0.218 66 G C 1.712 176.553 174.900 -0.097 0.000 1.146 66 G CA 1.383 46.439 45.100 -0.074 0.000 0.769 66 G HN 0.799 nan 8.290 nan 0.000 0.547 67 A N 0.712 123.448 122.820 -0.140 0.000 1.898 67 A HA 0.077 4.403 4.320 0.009 0.000 0.216 67 A C 2.388 179.877 177.584 -0.158 0.000 1.181 67 A CA 1.206 53.162 52.037 -0.135 0.000 0.620 67 A CB -0.306 18.606 19.000 -0.148 0.000 0.819 67 A HN 0.382 nan 8.150 nan 0.000 0.442 68 I N -1.160 119.265 120.570 -0.241 0.000 2.202 68 I HA -0.224 3.952 4.170 0.009 0.000 0.242 68 I C 2.642 178.695 176.117 -0.107 0.000 1.091 68 I CA 1.696 62.863 61.300 -0.221 0.000 1.368 68 I CB -0.271 37.524 38.000 -0.341 0.000 1.058 68 I HN 0.282 nan 8.210 nan 0.000 0.410 69 R N 1.336 121.784 120.500 -0.086 0.000 2.127 69 R HA -0.229 4.117 4.340 0.009 0.000 0.238 69 R C 2.104 178.391 176.300 -0.021 0.000 1.134 69 R CA 1.674 57.755 56.100 -0.031 0.000 0.975 69 R CB -0.353 29.935 30.300 -0.020 0.000 0.865 69 R HN 0.413 nan 8.270 nan 0.000 0.447 70 E N -0.594 119.585 120.200 -0.035 0.000 2.150 70 E HA -0.137 4.218 4.350 0.009 0.000 0.193 70 E C 1.224 177.816 176.600 -0.013 0.000 0.985 70 E CA 1.050 57.436 56.400 -0.022 0.000 0.814 70 E CB 0.139 29.822 29.700 -0.028 0.000 0.752 70 E HN 0.296 nan 8.360 nan 0.000 0.466 71 I N 0.973 121.532 120.570 -0.018 0.000 2.429 71 I HA -0.037 4.138 4.170 0.009 0.000 0.247 71 I C 1.045 177.179 176.117 0.027 0.000 1.099 71 I CA 0.490 61.791 61.300 0.001 0.000 1.422 71 I CB -0.298 37.697 38.000 -0.009 0.000 1.112 71 I HN 0.072 nan 8.210 nan 0.000 0.430 72 I N 2.811 123.402 120.570 0.035 0.000 2.316 72 I HA 0.097 4.272 4.170 0.009 0.000 0.286 72 I C 1.488 177.633 176.117 0.046 0.000 1.107 72 I CA 0.185 61.530 61.300 0.075 0.000 1.219 72 I CB -0.166 37.915 38.000 0.136 0.000 1.455 72 I HN 0.174 nan 8.210 nan 0.000 0.498 73 T N -0.588 113.983 114.554 0.028 0.000 3.057 73 T HA -0.015 4.340 4.350 0.009 0.000 0.254 73 T C 0.821 175.531 174.700 0.017 0.000 1.094 73 T CA 0.430 62.541 62.100 0.018 0.000 1.088 73 T CB 0.052 68.926 68.868 0.010 0.000 0.934 73 T HN 0.480 nan 8.240 nan 0.000 0.497 74 D N -0.266 120.139 120.400 0.008 0.000 2.469 74 D HA 0.165 4.810 4.640 0.009 0.000 0.215 74 D C 0.202 176.494 176.300 -0.012 0.000 1.154 74 D CA -0.342 53.655 54.000 -0.005 0.000 0.832 74 D CB 0.213 40.999 40.800 -0.024 0.000 1.008 74 D HN 0.166 nan 8.370 nan 0.000 0.506 75 K N 1.236 121.640 120.400 0.006 0.000 2.203 75 K HA 0.483 4.809 4.320 0.009 0.000 0.251 75 K C -2.786 173.855 176.600 0.069 0.000 0.944 75 K CA -2.088 54.208 56.287 0.015 0.000 0.829 75 K CB 1.662 34.184 32.500 0.037 0.000 1.125 75 K HN -0.091 nan 8.250 nan 0.000 0.430 76 P HA 0.072 nan 4.420 nan 0.000 0.268 76 P C -0.702 176.668 177.300 0.118 0.000 1.205 76 P CA -0.447 62.703 63.100 0.084 0.000 0.771 76 P CB 0.402 32.143 31.700 0.068 0.000 0.858 77 L N 4.569 125.860 121.223 0.114 0.000 2.305 77 L HA 0.501 4.846 4.340 0.009 0.000 0.284 77 L C -1.289 175.676 176.870 0.159 0.000 1.013 77 L CA -0.791 54.134 54.840 0.142 0.000 0.819 77 L CB 0.971 43.109 42.059 0.133 0.000 1.227 77 L HN 0.131 nan 8.230 nan 0.000 0.417 78 L N 5.747 127.076 121.223 0.177 0.000 2.272 78 L HA 0.504 4.849 4.340 0.009 0.000 0.289 78 L C -1.294 175.730 176.870 0.258 0.000 1.032 78 L CA -0.050 54.903 54.840 0.188 0.000 0.810 78 L CB 1.014 43.162 42.059 0.149 0.000 1.205 78 L HN 0.585 nan 8.230 nan 0.000 0.422 79 F N 4.596 124.612 119.950 0.110 0.000 2.390 79 F HA 0.563 5.087 4.527 -0.005 0.000 0.361 79 F C -0.316 175.506 175.800 0.036 0.000 1.124 79 F CA 0.066 58.117 58.000 0.086 0.000 1.149 79 F CB 0.789 39.829 39.000 0.067 0.000 1.160 79 F HN 0.546 nan 8.300 nan 0.000 0.501 80 T N 7.683 122.065 114.554 -0.286 0.000 2.906 80 T HA 0.232 4.587 4.350 0.009 0.000 0.302 80 T C -1.204 173.330 174.700 -0.277 0.000 1.002 80 T CA -0.301 61.715 62.100 -0.141 0.000 0.988 80 T CB 0.376 69.237 68.868 -0.010 0.000 0.972 80 T HN 0.436 nan 8.240 nan 0.000 0.447 81 F N 4.202 124.017 119.950 -0.225 0.000 2.350 81 F HA 0.606 5.135 4.527 0.004 0.000 0.365 81 F C 0.416 176.254 175.800 0.063 0.000 1.122 81 F CA -1.150 56.778 58.000 -0.121 0.000 1.139 81 F CB 0.479 39.480 39.000 0.002 0.000 1.220 81 F HN 0.309 nan 8.300 nan 0.000 0.499 82 R N 4.284 124.565 120.500 -0.365 0.000 2.267 82 R HA 0.244 4.589 4.340 0.009 0.000 0.319 82 R C -0.153 175.950 176.300 -0.329 0.000 1.067 82 R CA -0.068 55.889 56.100 -0.238 0.000 0.936 82 R CB 0.296 30.434 30.300 -0.270 0.000 1.006 82 R HN 0.710 nan 8.270 nan 0.000 0.452 83 S N 3.261 118.921 115.700 -0.068 0.000 2.584 83 S HA 0.240 4.715 4.470 0.009 0.000 0.270 83 S C 1.339 175.890 174.600 -0.082 0.000 1.346 83 S CA -0.225 57.981 58.200 0.010 0.000 1.018 83 S CB 1.461 64.609 63.200 -0.087 0.000 0.899 83 S HN 0.696 nan 8.310 nan 0.000 0.542 84 A N 1.889 124.695 122.820 -0.023 0.000 1.902 84 A HA -0.105 4.220 4.320 0.009 0.000 0.217 84 A C 2.169 179.709 177.584 -0.074 0.000 1.181 84 A CA 1.798 53.793 52.037 -0.069 0.000 0.623 84 A CB -1.004 17.979 19.000 -0.028 0.000 0.818 84 A HN 0.974 nan 8.150 nan 0.000 0.443 85 K N -0.016 120.357 120.400 -0.044 0.000 2.074 85 K HA -0.180 4.145 4.320 0.009 0.000 0.209 85 K C 0.710 177.307 176.600 -0.006 0.000 1.048 85 K CA 1.792 58.064 56.287 -0.024 0.000 0.926 85 K CB -0.130 32.365 32.500 -0.008 0.000 0.713 85 K HN 0.605 nan 8.250 nan 0.000 0.444 86 E N -1.041 119.150 120.200 -0.015 0.000 2.405 86 E HA 0.115 4.471 4.350 0.009 0.000 0.214 86 E C 0.226 176.770 176.600 -0.094 0.000 1.101 86 E CA 0.261 56.676 56.400 0.025 0.000 1.254 86 E CB 0.851 30.603 29.700 0.087 0.000 1.240 86 E HN 0.607 nan 8.360 nan 0.000 0.439 87 G N 0.880 109.561 108.800 -0.198 0.000 2.194 87 G HA2 -0.248 3.717 3.960 0.009 0.000 0.236 87 G HA3 -0.248 3.717 3.960 0.009 0.000 0.236 87 G C 0.686 175.377 174.900 -0.348 0.000 0.987 87 G CA -0.398 44.455 45.100 -0.411 0.000 0.635 87 G HN 0.525 nan 8.290 nan 0.000 0.520 88 G N -0.034 108.596 108.800 -0.283 0.000 2.559 88 G HA2 0.403 4.368 3.960 0.009 0.000 0.235 88 G HA3 0.403 4.368 3.960 0.009 0.000 0.235 88 G C 0.805 175.516 174.900 -0.316 0.000 1.266 88 G CA 0.395 45.297 45.100 -0.331 0.000 0.847 88 G HN 0.196 nan 8.290 nan 0.000 0.583 89 E N -0.095 119.870 120.200 -0.391 0.000 2.418 89 E HA -0.036 4.319 4.350 0.009 0.000 0.197 89 E C 1.196 177.652 176.600 -0.240 0.000 1.026 89 E CA 0.806 56.988 56.400 -0.364 0.000 0.862 89 E CB 0.153 29.508 29.700 -0.575 0.000 0.799 89 E HN 0.821 nan 8.360 nan 0.000 0.518 90 Q N -1.195 118.486 119.800 -0.199 0.000 2.565 90 Q HA 0.712 5.057 4.340 0.009 0.000 0.294 90 Q C -1.400 174.661 176.000 0.103 0.000 1.005 90 Q CA -1.052 54.734 55.803 -0.028 0.000 0.771 90 Q CB 1.804 30.571 28.738 0.048 0.000 1.486 90 Q HN -0.087 nan 8.270 nan 0.000 0.422 91 A N 1.464 124.364 122.820 0.132 0.000 2.350 91 A HA 0.817 5.142 4.320 0.009 0.000 0.324 91 A C -1.121 176.541 177.584 0.130 0.000 1.118 91 A CA -0.736 51.387 52.037 0.142 0.000 0.783 91 A CB 1.072 20.098 19.000 0.043 0.000 1.236 91 A HN 0.618 nan 8.150 nan 0.000 0.457 92 L N 0.973 122.248 121.223 0.085 0.000 2.350 92 L HA 0.569 4.914 4.340 0.009 0.000 0.260 92 L C 0.783 177.639 176.870 -0.024 0.000 1.015 92 L CA -0.917 53.905 54.840 -0.029 0.000 0.821 92 L CB 2.605 44.537 42.059 -0.212 0.000 1.370 92 L HN 0.918 nan 8.230 nan 0.000 0.416 93 T N -3.171 111.369 114.554 -0.024 0.000 2.802 93 T HA 0.058 4.414 4.350 0.009 0.000 0.305 93 T C 1.086 175.785 174.700 -0.002 0.000 1.053 93 T CA -0.224 61.867 62.100 -0.015 0.000 1.058 93 T CB 0.976 69.837 68.868 -0.012 0.000 0.988 93 T HN 0.659 nan 8.240 nan 0.000 0.539 94 T N 1.974 116.530 114.554 0.003 0.000 2.699 94 T HA -0.049 4.306 4.350 0.009 0.000 0.268 94 T C 2.287 177.035 174.700 0.079 0.000 1.036 94 T CA 1.736 63.861 62.100 0.041 0.000 1.147 94 T CB -1.048 67.837 68.868 0.028 0.000 0.862 94 T HN 0.872 nan 8.240 nan 0.000 0.446 95 G N 0.686 109.504 108.800 0.029 0.000 2.422 95 G HA2 -0.204 3.761 3.960 0.009 0.000 0.218 95 G HA3 -0.204 3.761 3.960 0.009 0.000 0.218 95 G C 1.519 176.415 174.900 -0.007 0.000 1.146 95 G CA 0.534 45.639 45.100 0.008 0.000 0.769 95 G HN 0.485 nan 8.290 nan 0.000 0.547 96 Q N -1.019 118.774 119.800 -0.011 0.000 2.084 96 Q HA -0.129 4.216 4.340 0.009 0.000 0.202 96 Q C 2.228 178.192 176.000 -0.060 0.000 0.978 96 Q CA 1.361 57.137 55.803 -0.045 0.000 0.844 96 Q CB -0.310 28.392 28.738 -0.060 0.000 0.898 96 Q HN 0.641 nan 8.270 nan 0.000 0.426 97 Y N 1.197 121.388 120.300 -0.183 0.000 2.145 97 Y HA -0.256 4.298 4.550 0.006 0.000 0.286 97 Y C 1.913 177.748 175.900 -0.109 0.000 1.145 97 Y CA 1.250 59.224 58.100 -0.210 0.000 1.148 97 Y CB -0.080 38.291 38.460 -0.149 0.000 0.981 97 Y HN 0.031 nan 8.280 nan 0.000 0.507 98 I N 0.580 121.128 120.570 -0.038 0.000 2.179 98 I HA -0.289 3.886 4.170 0.009 0.000 0.242 98 I C 1.903 177.912 176.117 -0.180 0.000 1.088 98 I CA 1.682 62.904 61.300 -0.130 0.000 1.357 98 I CB -1.327 36.655 38.000 -0.031 0.000 1.051 98 I HN 0.282 nan 8.210 nan 0.000 0.409 99 D N 0.665 120.983 120.400 -0.137 0.000 2.144 99 D HA -0.176 4.470 4.640 0.009 0.000 0.199 99 D C 2.162 178.369 176.300 -0.155 0.000 0.984 99 D CA 0.848 54.761 54.000 -0.145 0.000 0.834 99 D CB -0.328 40.410 40.800 -0.103 0.000 0.955 99 D HN 0.177 nan 8.370 nan 0.000 0.465 100 L N 1.225 122.354 121.223 -0.156 0.000 2.012 100 L HA -0.149 4.197 4.340 0.009 0.000 0.210 100 L C 1.651 178.406 176.870 -0.191 0.000 1.073 100 L CA 1.672 56.438 54.840 -0.124 0.000 0.748 100 L CB -0.540 41.451 42.059 -0.114 0.000 0.891 100 L HN -0.044 nan 8.230 nan 0.000 0.431 101 N N -0.374 118.178 118.700 -0.246 0.000 2.188 101 N HA -0.154 4.591 4.740 0.009 0.000 0.184 101 N C 1.923 177.279 175.510 -0.256 0.000 1.018 101 N CA 1.289 54.172 53.050 -0.279 0.000 0.858 101 N CB -0.149 38.164 38.487 -0.290 0.000 0.989 101 N HN 0.436 nan 8.380 nan 0.000 0.426 102 R N 0.863 121.235 120.500 -0.214 0.000 2.081 102 R HA 0.015 4.360 4.340 0.009 0.000 0.235 102 R C 2.267 178.488 176.300 -0.131 0.000 1.131 102 R CA 1.246 57.245 56.100 -0.168 0.000 0.960 102 R CB -0.249 29.844 30.300 -0.346 0.000 0.856 102 R HN 0.157 nan 8.270 nan 0.000 0.436 103 A N 1.206 123.920 122.820 -0.177 0.000 1.930 103 A HA -0.083 4.243 4.320 0.009 0.000 0.217 103 A C 2.352 179.803 177.584 -0.223 0.000 1.175 103 A CA 1.578 53.523 52.037 -0.153 0.000 0.627 103 A CB -0.559 18.373 19.000 -0.113 0.000 0.815 103 A HN 0.391 nan 8.150 nan 0.000 0.443 104 A N -0.508 122.061 122.820 -0.418 0.000 1.902 104 A HA 0.002 4.327 4.320 0.009 0.000 0.217 104 A C 2.227 179.614 177.584 -0.328 0.000 1.181 104 A CA 1.747 53.429 52.037 -0.592 0.000 0.623 104 A CB -0.943 17.154 19.000 -1.503 0.000 0.818 104 A HN 0.367 nan 8.150 nan 0.000 0.443 105 V N 0.714 120.477 119.914 -0.250 0.000 2.287 105 V HA -0.264 3.862 4.120 0.009 0.000 0.248 105 V C 2.161 178.125 176.094 -0.216 0.000 1.053 105 V CA 2.401 64.598 62.300 -0.172 0.000 1.027 105 V CB -0.833 30.930 31.823 -0.099 0.000 0.646 105 V HN 0.496 nan 8.190 nan 0.000 0.447 106 D N 0.251 120.526 120.400 -0.208 0.000 2.218 106 D HA -0.126 4.520 4.640 0.009 0.000 0.204 106 D C 2.403 178.638 176.300 -0.107 0.000 0.976 106 D CA 1.630 55.511 54.000 -0.198 0.000 0.853 106 D CB -0.265 40.478 40.800 -0.094 0.000 0.939 106 D HN 0.614 nan 8.370 nan 0.000 0.481 107 S N -0.547 115.095 115.700 -0.096 0.000 2.419 107 S HA -0.032 4.443 4.470 0.009 0.000 0.233 107 S C 1.976 176.558 174.600 -0.031 0.000 1.016 107 S CA 1.404 59.572 58.200 -0.053 0.000 0.974 107 S CB -0.391 62.777 63.200 -0.054 0.000 0.786 107 S HN 0.341 nan 8.310 nan 0.000 0.492 108 G N 0.850 109.629 108.800 -0.034 0.000 2.168 108 G HA2 -0.245 3.720 3.960 0.009 0.000 0.263 108 G HA3 -0.245 3.720 3.960 0.009 0.000 0.263 108 G C 0.525 175.428 174.900 0.006 0.000 0.977 108 G CA 0.618 45.715 45.100 -0.005 0.000 0.659 108 G HN 0.582 nan 8.290 nan 0.000 0.533 109 L N -0.099 121.126 121.223 0.003 0.000 2.554 109 L HA 0.361 4.706 4.340 0.009 0.000 0.225 109 L C 1.254 178.152 176.870 0.047 0.000 1.104 109 L CA 0.666 55.518 54.840 0.021 0.000 0.866 109 L CB 0.479 42.550 42.059 0.020 0.000 1.047 109 L HN 0.394 nan 8.230 nan 0.000 0.468 110 V N -4.990 114.950 119.914 0.043 0.000 2.680 110 V HA 0.412 4.537 4.120 0.009 0.000 0.309 110 V C 0.057 176.185 176.094 0.058 0.000 1.052 110 V CA -0.721 61.627 62.300 0.081 0.000 0.908 110 V CB 2.108 34.005 31.823 0.124 0.000 1.001 110 V HN 0.003 nan 8.190 nan 0.000 0.431 111 D N 3.144 123.587 120.400 0.070 0.000 2.305 111 D HA 0.225 4.870 4.640 0.009 0.000 0.206 111 D C 0.354 176.660 176.300 0.010 0.000 0.974 111 D CA 1.330 55.358 54.000 0.048 0.000 0.871 111 D CB 0.547 41.379 40.800 0.054 0.000 0.947 111 D HN 0.613 nan 8.370 nan 0.000 0.516 112 M N 0.443 120.067 119.600 0.039 0.000 2.520 112 M HA 0.410 4.895 4.480 0.009 0.000 0.283 112 M C -1.072 175.282 176.300 0.090 0.000 1.237 112 M CA -0.816 54.497 55.300 0.021 0.000 0.885 112 M CB 3.439 36.048 32.600 0.016 0.000 1.727 112 M HN -0.226 nan 8.290 nan 0.000 0.468 113 I N -2.226 118.389 120.570 0.076 0.000 2.892 113 I HA 0.685 4.861 4.170 0.009 0.000 0.306 113 I C -1.330 174.861 176.117 0.124 0.000 1.078 113 I CA -0.647 60.735 61.300 0.137 0.000 1.032 113 I CB 2.188 40.233 38.000 0.076 0.000 1.229 113 I HN 0.551 nan 8.210 nan 0.000 0.435 114 D N 5.281 125.781 120.400 0.166 0.000 2.256 114 D HA 0.524 5.169 4.640 0.009 0.000 0.240 114 D C -1.355 175.051 176.300 0.178 0.000 1.062 114 D CA -0.248 53.849 54.000 0.161 0.000 0.832 114 D CB 1.782 42.690 40.800 0.180 0.000 1.135 114 D HN 0.578 nan 8.370 nan 0.000 0.484 115 L N 2.952 124.273 121.223 0.164 0.000 2.362 115 L HA 0.368 4.713 4.340 0.009 0.000 0.275 115 L C 0.322 177.319 176.870 0.212 0.000 0.998 115 L CA -0.895 54.078 54.840 0.221 0.000 0.820 115 L CB 2.216 44.355 42.059 0.134 0.000 1.270 115 L HN 0.271 nan 8.230 nan 0.000 0.415 116 E N 1.782 122.151 120.200 0.281 0.000 2.289 116 E HA 0.027 4.382 4.350 0.009 0.000 0.278 116 E C 0.609 177.234 176.600 0.041 0.000 1.032 116 E CA -0.438 56.047 56.400 0.142 0.000 0.854 116 E CB 1.692 31.468 29.700 0.126 0.000 1.046 116 E HN 0.408 nan 8.360 nan 0.000 0.409 117 L N 3.823 124.982 121.223 -0.106 0.000 2.051 117 L HA -0.200 4.146 4.340 0.009 0.000 0.214 117 L C 0.916 177.649 176.870 -0.229 0.000 1.076 117 L CA 1.927 56.601 54.840 -0.276 0.000 0.758 117 L CB -0.160 41.534 42.059 -0.608 0.000 0.890 117 L HN 0.541 nan 8.230 nan 0.000 0.433 118 F N -0.727 119.247 119.950 0.041 0.000 2.660 118 F HA 0.202 4.740 4.527 0.018 0.000 0.297 118 F C 2.006 177.810 175.800 0.006 0.000 1.132 118 F CA 0.154 58.166 58.000 0.021 0.000 1.372 118 F CB -1.399 37.610 39.000 0.016 0.000 1.003 118 F HN -0.043 nan 8.300 nan 0.000 0.524 119 T N -0.445 114.196 114.554 0.144 0.000 2.777 119 T HA 0.205 4.560 4.350 0.009 0.000 0.266 119 T C 1.111 175.865 174.700 0.090 0.000 1.040 119 T CA 1.455 63.601 62.100 0.078 0.000 1.141 119 T CB -0.358 68.585 68.868 0.125 0.000 0.868 119 T HN 0.420 nan 8.240 nan 0.000 0.444 120 G N 0.756 109.622 108.800 0.109 0.000 2.414 120 G HA2 0.137 4.102 3.960 0.009 0.000 0.213 120 G HA3 0.137 4.102 3.960 0.009 0.000 0.213 120 G C -0.399 174.549 174.900 0.080 0.000 1.444 120 G CA -0.513 44.639 45.100 0.086 0.000 1.076 120 G HN -0.033 nan 8.290 nan 0.000 0.638 121 D N 1.252 121.698 120.400 0.077 0.000 2.116 121 D HA -0.098 4.547 4.640 0.009 0.000 0.193 121 D C 1.917 178.246 176.300 0.049 0.000 0.998 121 D CA 1.658 55.695 54.000 0.063 0.000 0.836 121 D CB 0.240 41.076 40.800 0.060 0.000 0.951 121 D HN 0.492 nan 8.370 nan 0.000 0.449 122 D N 0.510 120.935 120.400 0.042 0.000 2.117 122 D HA -0.117 4.528 4.640 0.009 0.000 0.197 122 D C 1.943 178.261 176.300 0.030 0.000 0.987 122 D CA 0.795 54.814 54.000 0.033 0.000 0.829 122 D CB -0.266 40.550 40.800 0.026 0.000 0.961 122 D HN 0.394 nan 8.370 nan 0.000 0.460 123 E N 0.129 120.350 120.200 0.035 0.000 2.152 123 E HA -0.074 4.281 4.350 0.009 0.000 0.192 123 E C 2.261 178.882 176.600 0.036 0.000 0.983 123 E CA 0.276 56.694 56.400 0.030 0.000 0.818 123 E CB 0.227 29.951 29.700 0.041 0.000 0.758 123 E HN 0.041 nan 8.360 nan 0.000 0.467 124 V N 1.557 121.503 119.914 0.054 0.000 2.358 124 V HA -0.260 3.865 4.120 0.009 0.000 0.246 124 V C 2.049 178.160 176.094 0.027 0.000 1.047 124 V CA 1.710 64.041 62.300 0.052 0.000 1.035 124 V CB -0.323 31.539 31.823 0.066 0.000 0.658 124 V HN 0.185 nan 8.190 nan 0.000 0.452 125 K N 0.303 120.721 120.400 0.029 0.000 2.057 125 K HA -0.138 4.187 4.320 0.009 0.000 0.207 125 K C 2.300 178.915 176.600 0.024 0.000 1.049 125 K CA 1.500 57.803 56.287 0.026 0.000 0.931 125 K CB -0.426 32.094 32.500 0.033 0.000 0.714 125 K HN 0.472 nan 8.250 nan 0.000 0.440 126 A N 0.927 123.761 122.820 0.024 0.000 1.933 126 A HA -0.143 4.182 4.320 0.009 0.000 0.218 126 A C 2.179 179.784 177.584 0.035 0.000 1.175 126 A CA 1.982 54.035 52.037 0.027 0.000 0.628 126 A CB -0.807 18.197 19.000 0.006 0.000 0.814 126 A HN 0.260 nan 8.150 nan 0.000 0.444 127 T N -0.601 113.959 114.554 0.009 0.000 2.896 127 T HA -0.046 4.309 4.350 0.009 0.000 0.263 127 T C 1.854 176.557 174.700 0.005 0.000 1.050 127 T CA 1.233 63.338 62.100 0.009 0.000 1.140 127 T CB -0.309 68.541 68.868 -0.030 0.000 0.877 127 T HN 0.137 nan 8.240 nan 0.000 0.457 128 V N 1.715 121.595 119.914 -0.057 0.000 2.332 128 V HA -0.135 3.991 4.120 0.009 0.000 0.248 128 V C 2.865 178.791 176.094 -0.280 0.000 1.055 128 V CA 2.076 64.246 62.300 -0.217 0.000 1.038 128 V CB -1.346 30.374 31.823 -0.171 0.000 0.651 128 V HN 0.595 nan 8.190 nan 0.000 0.450 129 G N -1.743 107.024 108.800 -0.053 0.000 2.418 129 G HA2 -0.332 3.633 3.960 0.009 0.000 0.217 129 G HA3 -0.332 3.633 3.960 0.009 0.000 0.217 129 G C 1.565 176.530 174.900 0.109 0.000 1.158 129 G CA 1.107 46.235 45.100 0.048 0.000 0.771 129 G HN 0.532 nan 8.290 nan 0.000 0.545 130 Y N 1.940 122.247 120.300 0.012 0.000 2.181 130 Y HA -0.009 4.545 4.550 0.006 0.000 0.288 130 Y C 2.973 178.967 175.900 0.156 0.000 1.146 130 Y CA 1.402 59.557 58.100 0.092 0.000 1.164 130 Y CB -0.339 38.141 38.460 0.034 0.000 0.982 130 Y HN 0.255 nan 8.280 nan 0.000 0.515 131 A N -0.550 122.343 122.820 0.121 0.000 1.877 131 A HA -0.246 4.079 4.320 0.009 0.000 0.216 131 A C 1.937 179.613 177.584 0.154 0.000 1.186 131 A CA 2.059 54.134 52.037 0.064 0.000 0.620 131 A CB -1.315 17.673 19.000 -0.019 0.000 0.822 131 A HN 0.745 nan 8.150 nan 0.000 0.443 132 H N -0.859 118.276 119.070 0.109 0.000 2.387 132 H HA -0.132 4.421 4.556 -0.005 0.000 0.299 132 H C 2.308 177.643 175.328 0.012 0.000 1.090 132 H CA 1.293 57.405 56.048 0.106 0.000 1.332 132 H CB 0.009 29.829 29.762 0.096 0.000 1.386 132 H HN 0.617 nan 8.280 nan 0.000 0.516 133 Q N -0.012 119.830 119.800 0.069 0.000 2.226 133 Q HA -0.138 4.207 4.340 0.009 0.000 0.204 133 Q C 0.804 176.608 176.000 -0.326 0.000 0.975 133 Q CA 1.182 56.894 55.803 -0.152 0.000 0.866 133 Q CB 0.164 28.755 28.738 -0.245 0.000 0.915 133 Q HN 0.683 nan 8.270 nan 0.000 0.440 134 H N -0.164 118.827 119.070 -0.133 0.000 2.505 134 H HA 0.189 4.749 4.556 0.006 0.000 0.289 134 H C -0.460 174.853 175.328 -0.025 0.000 1.052 134 H CA -0.296 55.678 56.048 -0.124 0.000 1.156 134 H CB 0.334 29.970 29.762 -0.210 0.000 1.507 134 H HN 0.153 nan 8.280 nan 0.000 0.548 135 N N 0.316 119.084 118.700 0.112 0.000 2.740 135 N HA -0.153 4.592 4.740 0.009 0.000 0.248 135 N C -1.025 174.678 175.510 0.322 0.000 1.062 135 N CA 0.544 53.700 53.050 0.176 0.000 0.704 135 N CB -1.367 37.136 38.487 0.026 0.000 0.968 135 N HN 0.126 nan 8.380 nan 0.000 0.547 136 V N 0.231 120.320 119.914 0.292 0.000 2.417 136 V HA 0.704 4.830 4.120 0.009 0.000 0.291 136 V C 0.700 176.836 176.094 0.069 0.000 1.024 136 V CA -0.796 61.587 62.300 0.138 0.000 0.861 136 V CB 1.830 33.693 31.823 0.067 0.000 0.985 136 V HN 0.380 nan 8.190 nan 0.000 0.436 137 A N 4.766 127.396 122.820 -0.315 0.000 2.304 137 A HA 0.780 5.105 4.320 0.009 0.000 0.271 137 A C -0.476 177.038 177.584 -0.116 0.000 1.091 137 A CA -0.384 51.367 52.037 -0.476 0.000 0.812 137 A CB 0.972 19.417 19.000 -0.924 0.000 1.056 137 A HN 0.699 nan 8.150 nan 0.000 0.489 138 V N 2.561 122.470 119.914 -0.009 0.000 2.444 138 V HA 0.310 4.436 4.120 0.009 0.000 0.294 138 V C -0.312 175.806 176.094 0.040 0.000 1.022 138 V CA -0.160 62.154 62.300 0.023 0.000 0.850 138 V CB 1.329 33.161 31.823 0.015 0.000 0.992 138 V HN 0.718 nan 8.190 nan 0.000 0.426 139 I N 5.294 125.895 120.570 0.051 0.000 2.342 139 I HA 0.419 4.595 4.170 0.009 0.000 0.291 139 I C -0.004 176.156 176.117 0.072 0.000 1.010 139 I CA -0.052 61.288 61.300 0.067 0.000 1.308 139 I CB 1.398 39.453 38.000 0.093 0.000 1.400 139 I HN 0.562 nan 8.210 nan 0.000 0.488 140 M N 5.498 125.129 119.600 0.052 0.000 2.336 140 M HA 0.418 4.903 4.480 0.009 0.000 0.342 140 M C -0.834 175.473 176.300 0.011 0.000 1.128 140 M CA 0.013 55.335 55.300 0.037 0.000 1.016 140 M CB 1.377 33.984 32.600 0.012 0.000 1.665 140 M HN 0.499 nan 8.290 nan 0.000 0.445 141 S N 3.605 119.314 115.700 0.015 0.000 2.568 141 S HA 0.611 5.086 4.470 0.009 0.000 0.293 141 S C -1.191 173.337 174.600 -0.121 0.000 1.089 141 S CA -0.940 57.232 58.200 -0.048 0.000 0.945 141 S CB 1.744 64.999 63.200 0.092 0.000 1.077 141 S HN 0.816 nan 8.310 nan 0.000 0.485 142 N N 0.698 119.210 118.700 -0.312 0.000 2.308 142 N HA 0.396 5.141 4.740 0.009 0.000 0.283 142 N C -2.194 173.018 175.510 -0.496 0.000 1.105 142 N CA -0.320 52.583 53.050 -0.244 0.000 0.840 142 N CB 1.389 39.732 38.487 -0.241 0.000 1.633 142 N HN 0.683 nan 8.380 nan 0.000 0.476 143 H N 0.232 119.304 119.070 0.003 0.000 2.717 143 H HA 0.345 4.904 4.556 0.006 0.000 0.366 143 H C -1.312 174.019 175.328 0.004 0.000 1.132 143 H CA -0.628 55.387 56.048 -0.055 0.000 1.180 143 H CB 1.962 31.729 29.762 0.008 0.000 1.678 143 H HN 0.333 nan 8.280 nan 0.000 0.537 144 D N 2.513 122.914 120.400 0.001 0.000 2.469 144 D HA 0.124 4.769 4.640 0.009 0.000 0.251 144 D C -0.372 175.908 176.300 -0.034 0.000 1.173 144 D CA -0.420 53.618 54.000 0.063 0.000 0.882 144 D CB 0.472 41.309 40.800 0.061 0.000 1.129 144 D HN 0.425 nan 8.370 nan 0.000 0.549 145 F N 1.396 121.407 119.950 0.102 0.000 2.811 145 F HA 0.069 4.601 4.527 0.007 0.000 0.301 145 F C 1.912 177.765 175.800 0.089 0.000 1.151 145 F CA 0.397 58.441 58.000 0.075 0.000 1.412 145 F CB 0.239 39.268 39.000 0.048 0.000 1.113 145 F HN 0.529 nan 8.300 nan 0.000 0.579 146 H N 0.036 119.187 119.070 0.136 0.000 2.460 146 H HA 0.216 4.777 4.556 0.008 0.000 0.297 146 H C 0.571 175.923 175.328 0.040 0.000 1.023 146 H CA 0.475 56.573 56.048 0.083 0.000 1.321 146 H CB 0.440 30.244 29.762 0.069 0.000 1.455 146 H HN 0.109 nan 8.280 nan 0.000 0.539 147 K N -1.217 119.230 120.400 0.079 0.000 2.507 147 K HA 0.388 4.714 4.320 0.009 0.000 0.284 147 K C -1.400 175.209 176.600 0.014 0.000 1.038 147 K CA -0.942 55.354 56.287 0.016 0.000 0.903 147 K CB 1.668 34.250 32.500 0.136 0.000 1.531 147 K HN -0.118 nan 8.250 nan 0.000 0.430 148 T N 2.843 117.396 114.554 -0.001 0.000 2.788 148 T HA 0.367 4.722 4.350 0.009 0.000 0.296 148 T C -2.522 172.183 174.700 0.008 0.000 1.009 148 T CA -1.249 60.845 62.100 -0.009 0.000 0.949 148 T CB 1.173 70.025 68.868 -0.028 0.000 0.946 148 T HN 0.388 nan 8.240 nan 0.000 0.453 149 P HA 0.331 nan 4.420 nan 0.000 0.271 149 P C -0.322 176.983 177.300 0.009 0.000 1.233 149 P CA -0.546 62.566 63.100 0.021 0.000 0.789 149 P CB 0.373 32.091 31.700 0.030 0.000 0.951 150 A N 1.279 124.105 122.820 0.011 0.000 2.507 150 A HA 0.324 4.650 4.320 0.009 0.000 0.235 150 A C 1.712 179.299 177.584 0.004 0.000 1.070 150 A CA 0.448 52.489 52.037 0.006 0.000 0.768 150 A CB -0.632 18.373 19.000 0.008 0.000 1.011 150 A HN 0.604 nan 8.150 nan 0.000 0.502 151 A N 0.824 123.645 122.820 0.001 0.000 1.903 151 A HA -0.173 4.152 4.320 0.009 0.000 0.219 151 A C 1.718 179.309 177.584 0.012 0.000 1.191 151 A CA 2.030 54.068 52.037 0.002 0.000 0.638 151 A CB -0.537 18.464 19.000 0.001 0.000 0.823 151 A HN 0.817 nan 8.150 nan 0.000 0.451 152 E N -0.525 119.684 120.200 0.015 0.000 2.274 152 E HA -0.149 4.207 4.350 0.009 0.000 0.194 152 E C 1.790 178.393 176.600 0.005 0.000 0.996 152 E CA 1.256 57.665 56.400 0.015 0.000 0.840 152 E CB -0.274 29.436 29.700 0.017 0.000 0.772 152 E HN 0.780 nan 8.360 nan 0.000 0.491 153 E N 1.214 121.421 120.200 0.010 0.000 2.107 153 E HA -0.059 4.296 4.350 0.009 0.000 0.191 153 E C 1.991 178.601 176.600 0.017 0.000 0.982 153 E CA 0.594 57.004 56.400 0.018 0.000 0.809 153 E CB -0.226 29.490 29.700 0.027 0.000 0.756 153 E HN 0.240 nan 8.360 nan 0.000 0.459 154 I N -0.303 120.273 120.570 0.009 0.000 2.179 154 I HA -0.260 3.915 4.170 0.009 0.000 0.242 154 I C 2.228 178.343 176.117 -0.004 0.000 1.088 154 I CA 0.912 62.212 61.300 -0.001 0.000 1.357 154 I CB -0.340 37.656 38.000 -0.008 0.000 1.051 154 I HN 0.022 nan 8.210 nan 0.000 0.409 155 V N 0.548 120.464 119.914 0.004 0.000 2.287 155 V HA -0.327 3.798 4.120 0.009 0.000 0.248 155 V C 2.500 178.568 176.094 -0.043 0.000 1.053 155 V CA 2.188 64.491 62.300 0.005 0.000 1.027 155 V CB -0.742 31.104 31.823 0.038 0.000 0.646 155 V HN 0.455 nan 8.190 nan 0.000 0.447 156 Q N 0.390 120.160 119.800 -0.050 0.000 2.124 156 Q HA -0.187 4.158 4.340 0.009 0.000 0.202 156 Q C 2.251 178.227 176.000 -0.040 0.000 0.977 156 Q CA 1.787 57.551 55.803 -0.065 0.000 0.850 156 Q CB -0.322 28.392 28.738 -0.039 0.000 0.901 156 Q HN 0.559 nan 8.270 nan 0.000 0.429 157 R N -0.564 119.924 120.500 -0.021 0.000 2.081 157 R HA -0.063 4.283 4.340 0.009 0.000 0.235 157 R C 2.393 178.652 176.300 -0.068 0.000 1.131 157 R CA 1.498 57.571 56.100 -0.045 0.000 0.960 157 R CB -0.422 29.847 30.300 -0.051 0.000 0.856 157 R HN 0.299 nan 8.270 nan 0.000 0.436 158 L N 0.160 121.356 121.223 -0.046 0.000 2.083 158 L HA -0.171 4.174 4.340 0.009 0.000 0.209 158 L C 2.579 179.437 176.870 -0.020 0.000 1.083 158 L CA 1.400 56.223 54.840 -0.029 0.000 0.752 158 L CB -0.369 41.690 42.059 -0.000 0.000 0.899 158 L HN 0.152 nan 8.230 nan 0.000 0.433 159 R N 0.048 120.525 120.500 -0.039 0.000 2.081 159 R HA -0.187 4.158 4.340 0.009 0.000 0.235 159 R C 2.325 178.605 176.300 -0.033 0.000 1.131 159 R CA 1.247 57.317 56.100 -0.049 0.000 0.960 159 R CB -0.235 29.982 30.300 -0.139 0.000 0.856 159 R HN 0.084 nan 8.270 nan 0.000 0.436 160 K N 1.115 121.492 120.400 -0.038 0.000 2.057 160 K HA -0.071 4.254 4.320 0.009 0.000 0.207 160 K C 1.941 178.528 176.600 -0.023 0.000 1.049 160 K CA 1.556 57.829 56.287 -0.024 0.000 0.931 160 K CB -0.103 32.385 32.500 -0.020 0.000 0.714 160 K HN 0.064 nan 8.250 nan 0.000 0.440 161 M N 0.224 119.801 119.600 -0.038 0.000 2.117 161 M HA -0.203 4.282 4.480 0.009 0.000 0.262 161 M C 2.254 178.562 176.300 0.012 0.000 1.065 161 M CA 1.686 56.970 55.300 -0.026 0.000 1.114 161 M CB -0.316 32.258 32.600 -0.042 0.000 1.361 161 M HN 0.216 nan 8.290 nan 0.000 0.408 162 Q N 0.305 120.117 119.800 0.020 0.000 2.084 162 Q HA -0.199 4.146 4.340 0.009 0.000 0.202 162 Q C 1.793 177.820 176.000 0.045 0.000 0.978 162 Q CA 1.503 57.331 55.803 0.042 0.000 0.844 162 Q CB -0.239 28.527 28.738 0.047 0.000 0.898 162 Q HN 0.623 nan 8.270 nan 0.000 0.426 163 E N 0.524 120.742 120.200 0.030 0.000 2.204 163 E HA -0.123 4.233 4.350 0.009 0.000 0.194 163 E C 1.758 178.381 176.600 0.039 0.000 0.989 163 E CA 0.592 57.011 56.400 0.032 0.000 0.824 163 E CB 0.007 29.719 29.700 0.020 0.000 0.756 163 E HN 0.314 nan 8.360 nan 0.000 0.477 164 L N -0.464 120.780 121.223 0.035 0.000 2.554 164 L HA 0.094 4.439 4.340 0.009 0.000 0.226 164 L C 1.333 178.237 176.870 0.057 0.000 1.137 164 L CA 0.461 55.325 54.840 0.039 0.000 0.863 164 L CB 0.074 42.148 42.059 0.025 0.000 0.985 164 L HN 0.324 nan 8.230 nan 0.000 0.451 165 G N -0.266 108.582 108.800 0.079 0.000 2.144 165 G HA2 -0.221 3.744 3.960 0.009 0.000 0.218 165 G HA3 -0.221 3.744 3.960 0.009 0.000 0.218 165 G C 0.385 175.388 174.900 0.172 0.000 0.988 165 G CA -0.160 45.024 45.100 0.140 0.000 0.659 165 G HN 0.448 nan 8.290 nan 0.000 0.522 166 A N 0.382 123.266 122.820 0.106 0.000 2.546 166 A HA 0.462 4.788 4.320 0.009 0.000 0.243 166 A C 1.329 178.990 177.584 0.128 0.000 1.063 166 A CA 0.982 53.079 52.037 0.100 0.000 0.757 166 A CB 0.256 19.290 19.000 0.056 0.000 0.991 166 A HN 0.304 nan 8.150 nan 0.000 0.503 167 D N 1.308 121.796 120.400 0.147 0.000 2.149 167 D HA -0.011 4.634 4.640 0.009 0.000 0.201 167 D C 0.218 176.565 176.300 0.077 0.000 0.972 167 D CA 1.535 55.605 54.000 0.117 0.000 0.835 167 D CB 0.133 40.986 40.800 0.088 0.000 0.966 167 D HN 0.583 nan 8.370 nan 0.000 0.476 168 I N 1.560 122.167 120.570 0.062 0.000 2.517 168 I HA 0.199 4.374 4.170 0.009 0.000 0.280 168 I C -2.712 173.434 176.117 0.048 0.000 1.061 168 I CA -2.019 59.314 61.300 0.054 0.000 1.091 168 I CB 2.617 40.646 38.000 0.049 0.000 1.205 168 I HN -0.402 nan 8.210 nan 0.000 0.459 169 P HA 0.142 nan 4.420 nan 0.000 0.268 169 P C -0.900 176.408 177.300 0.014 0.000 1.204 169 P CA -0.183 62.928 63.100 0.018 0.000 0.768 169 P CB 0.665 32.374 31.700 0.015 0.000 0.842 170 K N 3.316 123.707 120.400 -0.014 0.000 2.482 170 K HA 0.671 4.996 4.320 0.009 0.000 0.251 170 K C -1.692 174.839 176.600 -0.115 0.000 0.936 170 K CA -0.759 55.512 56.287 -0.026 0.000 0.791 170 K CB 1.414 33.924 32.500 0.018 0.000 1.213 170 K HN 0.394 nan 8.250 nan 0.000 0.428 171 I N 2.600 123.097 120.570 -0.122 0.000 2.656 171 I HA 0.593 4.768 4.170 0.009 0.000 0.292 171 I C -1.718 174.281 176.117 -0.196 0.000 1.144 171 I CA -0.528 60.656 61.300 -0.195 0.000 1.038 171 I CB 2.046 39.968 38.000 -0.130 0.000 1.244 171 I HN 0.803 nan 8.210 nan 0.000 0.420 172 A N 7.333 129.976 122.820 -0.296 0.000 2.343 172 A HA 0.801 5.127 4.320 0.009 0.000 0.308 172 A C -1.225 176.211 177.584 -0.246 0.000 1.092 172 A CA -0.470 51.417 52.037 -0.250 0.000 0.751 172 A CB 1.498 20.337 19.000 -0.269 0.000 1.203 172 A HN 0.777 nan 8.150 nan 0.000 0.452 173 V N -0.083 119.716 119.914 -0.192 0.000 3.040 173 V HA 0.899 5.024 4.120 0.009 0.000 0.312 173 V C -0.578 175.422 176.094 -0.156 0.000 1.115 173 V CA -1.009 61.196 62.300 -0.158 0.000 0.998 173 V CB 1.885 33.655 31.823 -0.090 0.000 1.042 173 V HN 1.001 nan 8.190 nan 0.000 0.433 174 M N 5.045 124.570 119.600 -0.124 0.000 2.149 174 M HA 0.689 5.174 4.480 0.009 0.000 0.342 174 M C -2.809 173.448 176.300 -0.072 0.000 1.068 174 M CA -2.321 52.920 55.300 -0.098 0.000 0.991 174 M CB 1.891 34.450 32.600 -0.068 0.000 1.596 174 M HN 0.622 nan 8.290 nan 0.000 0.439 175 P HA 0.206 nan 4.420 nan 0.000 0.279 175 P C -1.114 176.149 177.300 -0.061 0.000 1.239 175 P CA -0.019 63.048 63.100 -0.055 0.000 0.789 175 P CB 0.920 32.593 31.700 -0.044 0.000 0.933 176 Q N 0.212 119.973 119.800 -0.064 0.000 2.246 176 Q HA 0.141 4.486 4.340 0.009 0.000 0.222 176 Q C 0.461 176.434 176.000 -0.045 0.000 0.851 176 Q CA 0.404 56.165 55.803 -0.070 0.000 0.945 176 Q CB 0.665 29.347 28.738 -0.093 0.000 1.122 176 Q HN 0.639 nan 8.270 nan 0.000 0.508 177 T N -4.335 110.197 114.554 -0.036 0.000 2.816 177 T HA 0.336 4.691 4.350 0.009 0.000 0.299 177 T C 0.195 174.879 174.700 -0.026 0.000 1.230 177 T CA -0.890 61.194 62.100 -0.027 0.000 1.007 177 T CB 1.579 70.433 68.868 -0.023 0.000 1.289 177 T HN -0.170 nan 8.240 nan 0.000 0.508 178 K N 0.239 120.626 120.400 -0.021 0.000 2.148 178 K HA 0.093 4.419 4.320 0.009 0.000 0.204 178 K C 2.511 179.096 176.600 -0.026 0.000 1.050 178 K CA 1.187 57.462 56.287 -0.020 0.000 0.942 178 K CB -0.495 31.996 32.500 -0.014 0.000 0.724 178 K HN 0.661 nan 8.250 nan 0.000 0.446 179 A N 1.985 124.790 122.820 -0.025 0.000 1.978 179 A HA -0.221 4.105 4.320 0.009 0.000 0.220 179 A C 1.502 179.065 177.584 -0.035 0.000 1.170 179 A CA 1.896 53.916 52.037 -0.028 0.000 0.636 179 A CB -0.408 18.579 19.000 -0.022 0.000 0.810 179 A HN 0.169 nan 8.150 nan 0.000 0.448 180 D N -0.302 120.078 120.400 -0.034 0.000 2.178 180 D HA -0.096 4.550 4.640 0.009 0.000 0.201 180 D C 2.025 178.296 176.300 -0.047 0.000 0.980 180 D CA 1.289 55.267 54.000 -0.038 0.000 0.842 180 D CB -0.303 40.475 40.800 -0.038 0.000 0.948 180 D HN 0.257 nan 8.370 nan 0.000 0.472 181 V N 0.933 120.819 119.914 -0.048 0.000 2.295 181 V HA -0.211 3.914 4.120 0.009 0.000 0.246 181 V C 2.625 178.670 176.094 -0.081 0.000 1.049 181 V CA 1.126 63.392 62.300 -0.055 0.000 1.024 181 V CB -0.494 31.304 31.823 -0.042 0.000 0.648 181 V HN 0.214 nan 8.190 nan 0.000 0.447 182 L N -0.294 120.879 121.223 -0.082 0.000 2.131 182 L HA -0.167 4.178 4.340 0.009 0.000 0.210 182 L C 2.625 179.428 176.870 -0.111 0.000 1.092 182 L CA 1.777 56.549 54.840 -0.114 0.000 0.759 182 L CB -1.090 40.917 42.059 -0.086 0.000 0.903 182 L HN 0.356 nan 8.230 nan 0.000 0.435 183 T N 0.442 114.952 114.554 -0.075 0.000 2.708 183 T HA -0.184 4.171 4.350 0.009 0.000 0.266 183 T C 1.917 176.578 174.700 -0.065 0.000 1.037 183 T CA 1.132 63.197 62.100 -0.059 0.000 1.146 183 T CB -0.194 68.651 68.868 -0.039 0.000 0.865 183 T HN 0.184 nan 8.240 nan 0.000 0.435 184 L N 1.017 122.198 121.223 -0.070 0.000 2.046 184 L HA -0.017 4.328 4.340 0.009 0.000 0.208 184 L C 2.176 178.992 176.870 -0.090 0.000 1.077 184 L CA 1.772 56.572 54.840 -0.067 0.000 0.747 184 L CB -0.980 41.041 42.059 -0.062 0.000 0.896 184 L HN 0.343 nan 8.230 nan 0.000 0.432 185 L N -0.628 120.503 121.223 -0.154 0.000 2.093 185 L HA -0.190 4.155 4.340 0.009 0.000 0.208 185 L C 2.477 179.207 176.870 -0.233 0.000 1.085 185 L CA 1.484 56.161 54.840 -0.272 0.000 0.755 185 L CB -0.952 40.785 42.059 -0.536 0.000 0.904 185 L HN 0.234 nan 8.230 nan 0.000 0.435 186 T N 0.046 114.499 114.554 -0.169 0.000 2.708 186 T HA -0.172 4.183 4.350 0.009 0.000 0.266 186 T C 2.039 176.717 174.700 -0.035 0.000 1.037 186 T CA 1.419 63.462 62.100 -0.095 0.000 1.146 186 T CB -0.197 68.631 68.868 -0.068 0.000 0.865 186 T HN 0.450 nan 8.240 nan 0.000 0.435 187 A N 1.142 123.946 122.820 -0.027 0.000 1.933 187 A HA -0.129 4.197 4.320 0.009 0.000 0.218 187 A C 2.537 180.136 177.584 0.025 0.000 1.175 187 A CA 2.104 54.145 52.037 0.008 0.000 0.628 187 A CB -1.204 17.795 19.000 -0.001 0.000 0.814 187 A HN 0.485 nan 8.150 nan 0.000 0.444 188 T N -0.307 114.251 114.554 0.007 0.000 2.674 188 T HA -0.129 4.226 4.350 0.009 0.000 0.265 188 T C 1.903 176.644 174.700 0.069 0.000 1.039 188 T CA 1.653 63.777 62.100 0.039 0.000 1.150 188 T CB -0.515 68.377 68.868 0.040 0.000 0.864 188 T HN 0.159 nan 8.240 nan 0.000 0.427 189 V N 1.643 121.597 119.914 0.066 0.000 2.287 189 V HA -0.201 3.924 4.120 0.009 0.000 0.248 189 V C 2.525 178.656 176.094 0.062 0.000 1.053 189 V CA 1.791 64.147 62.300 0.094 0.000 1.027 189 V CB -0.648 31.238 31.823 0.105 0.000 0.646 189 V HN 0.556 nan 8.190 nan 0.000 0.447 190 E N -0.586 119.646 120.200 0.054 0.000 2.051 190 E HA -0.297 4.059 4.350 0.009 0.000 0.192 190 E C 2.114 178.768 176.600 0.090 0.000 0.991 190 E CA 1.728 58.163 56.400 0.059 0.000 0.799 190 E CB -0.282 29.471 29.700 0.088 0.000 0.748 190 E HN 0.472 nan 8.360 nan 0.000 0.449 191 M N 1.119 120.802 119.600 0.139 0.000 2.067 191 M HA -0.207 4.278 4.480 0.009 0.000 0.260 191 M C 2.221 178.591 176.300 0.117 0.000 1.069 191 M CA 1.704 57.120 55.300 0.194 0.000 1.117 191 M CB -0.222 32.458 32.600 0.134 0.000 1.334 191 M HN -0.075 nan 8.290 nan 0.000 0.407 192 Q N 0.229 120.075 119.800 0.077 0.000 2.124 192 Q HA -0.192 4.154 4.340 0.009 0.000 0.202 192 Q C 1.832 177.844 176.000 0.020 0.000 0.977 192 Q CA 2.007 57.844 55.803 0.056 0.000 0.850 192 Q CB -0.214 28.562 28.738 0.064 0.000 0.901 192 Q HN 0.730 nan 8.270 nan 0.000 0.429 193 E N -0.702 119.495 120.200 -0.005 0.000 2.170 193 E HA -0.057 4.298 4.350 0.009 0.000 0.191 193 E C 2.080 178.606 176.600 -0.124 0.000 0.981 193 E CA 0.452 56.826 56.400 -0.043 0.000 0.830 193 E CB 0.234 29.916 29.700 -0.030 0.000 0.775 193 E HN 0.259 nan 8.360 nan 0.000 0.470 194 R N -0.969 119.385 120.500 -0.245 0.000 2.195 194 R HA 0.087 4.433 4.340 0.009 0.000 0.197 194 R C 1.050 176.973 176.300 -0.629 0.000 0.990 194 R CA 0.570 56.339 56.100 -0.553 0.000 1.048 194 R CB 0.414 30.107 30.300 -1.012 0.000 0.997 194 R HN 0.181 nan 8.270 nan 0.000 0.502 195 Y N -0.387 119.926 120.300 0.022 0.000 2.512 195 Y HA 0.418 4.972 4.550 0.005 0.000 0.268 195 Y C 0.702 176.616 175.900 0.024 0.000 1.102 195 Y CA -0.788 57.325 58.100 0.022 0.000 1.261 195 Y CB 0.214 38.686 38.460 0.020 0.000 1.250 195 Y HN -0.105 nan 8.280 nan 0.000 0.506 196 A N 1.578 124.485 122.820 0.144 0.000 2.440 196 A HA 0.315 4.640 4.320 0.009 0.000 0.251 196 A C 0.221 177.848 177.584 0.072 0.000 1.089 196 A CA 0.417 52.515 52.037 0.102 0.000 0.779 196 A CB -0.150 18.899 19.000 0.082 0.000 1.022 196 A HN 0.410 nan 8.150 nan 0.000 0.492 197 D N 0.970 121.412 120.400 0.070 0.000 2.650 197 D HA 0.179 4.824 4.640 0.009 0.000 0.265 197 D C 0.168 176.502 176.300 0.056 0.000 1.339 197 D CA -0.288 53.746 54.000 0.056 0.000 0.816 197 D CB -0.116 40.716 40.800 0.054 0.000 1.091 197 D HN 0.710 nan 8.370 nan 0.000 0.483 198 R N -1.906 118.629 120.500 0.060 0.000 2.728 198 R HA 0.559 4.904 4.340 0.009 0.000 0.274 198 R C -3.419 172.917 176.300 0.059 0.000 1.030 198 R CA -1.516 54.621 56.100 0.062 0.000 0.876 198 R CB -0.056 30.285 30.300 0.069 0.000 1.259 198 R HN -0.284 nan 8.270 nan 0.000 0.468 199 P HA 0.241 nan 4.420 nan 0.000 0.271 199 P C -0.448 176.885 177.300 0.055 0.000 1.218 199 P CA -0.351 62.782 63.100 0.054 0.000 0.780 199 P CB 0.480 32.211 31.700 0.051 0.000 0.901 200 I N -1.218 119.385 120.570 0.055 0.000 2.892 200 I HA 0.648 4.824 4.170 0.009 0.000 0.306 200 I C -0.902 175.249 176.117 0.056 0.000 1.078 200 I CA -1.411 59.920 61.300 0.053 0.000 1.032 200 I CB 2.222 40.253 38.000 0.051 0.000 1.229 200 I HN 0.091 nan 8.210 nan 0.000 0.435 201 I N 3.316 123.920 120.570 0.056 0.000 2.418 201 I HA 0.486 4.661 4.170 0.009 0.000 0.287 201 I C -0.349 175.799 176.117 0.052 0.000 1.008 201 I CA -0.277 61.067 61.300 0.073 0.000 1.104 201 I CB 2.228 40.294 38.000 0.110 0.000 1.264 201 I HN 0.829 nan 8.210 nan 0.000 0.438 202 T N 4.562 119.148 114.554 0.054 0.000 2.896 202 T HA 0.883 5.239 4.350 0.009 0.000 0.297 202 T C -0.660 174.057 174.700 0.028 0.000 1.108 202 T CA -0.834 61.279 62.100 0.021 0.000 1.004 202 T CB 2.274 71.150 68.868 0.013 0.000 1.159 202 T HN 0.656 nan 8.240 nan 0.000 0.499 203 M N 0.093 119.685 119.600 -0.013 0.000 2.490 203 M HA 0.616 5.101 4.480 0.009 0.000 0.286 203 M C -1.461 174.807 176.300 -0.053 0.000 1.185 203 M CA -0.838 54.454 55.300 -0.013 0.000 0.912 203 M CB 2.004 34.606 32.600 0.002 0.000 1.744 203 M HN 0.615 nan 8.290 nan 0.000 0.494 204 S N 3.098 118.773 115.700 -0.041 0.000 2.433 204 S HA 0.690 5.166 4.470 0.009 0.000 0.310 204 S C -0.301 174.268 174.600 -0.053 0.000 1.097 204 S CA -0.723 57.443 58.200 -0.057 0.000 1.103 204 S CB 0.787 63.960 63.200 -0.045 0.000 0.992 204 S HN 0.778 nan 8.310 nan 0.000 0.469 205 M N 3.279 122.830 119.600 -0.082 0.000 2.055 205 M HA 0.356 4.842 4.480 0.009 0.000 0.279 205 M C 0.702 176.985 176.300 -0.028 0.000 1.236 205 M CA 0.112 55.373 55.300 -0.065 0.000 1.074 205 M CB 0.632 33.160 32.600 -0.121 0.000 1.394 205 M HN 1.089 nan 8.290 nan 0.000 0.492 206 S N -0.753 114.945 115.700 -0.003 0.000 3.832 206 S HA -0.139 4.336 4.470 0.009 0.000 0.719 206 S C 0.188 174.793 174.600 0.009 0.000 1.382 206 S CA 0.573 58.779 58.200 0.010 0.000 1.406 206 S CB -0.439 62.764 63.200 0.004 0.000 0.425 206 S HN 0.852 nan 8.310 nan 0.000 0.834 207 K N 0.551 120.959 120.400 0.013 0.000 2.152 207 K HA -0.095 4.230 4.320 0.009 0.000 0.206 207 K C 2.293 178.898 176.600 0.008 0.000 1.048 207 K CA 1.964 58.259 56.287 0.013 0.000 0.933 207 K CB -0.749 31.759 32.500 0.013 0.000 0.721 207 K HN 0.696 nan 8.250 nan 0.000 0.447 208 T N 0.155 114.710 114.554 0.002 0.000 2.833 208 T HA -0.110 4.245 4.350 0.009 0.000 0.269 208 T C 1.714 176.412 174.700 -0.004 0.000 1.054 208 T CA 1.510 63.608 62.100 -0.002 0.000 1.135 208 T CB -0.177 68.685 68.868 -0.010 0.000 0.869 208 T HN 0.478 nan 8.240 nan 0.000 0.466 209 G N 0.238 109.034 108.800 -0.006 0.000 3.189 209 G HA2 0.190 4.155 3.960 0.009 0.000 0.225 209 G HA3 0.190 4.155 3.960 0.009 0.000 0.225 209 G C 1.422 176.327 174.900 0.008 0.000 1.159 209 G CA -0.190 44.906 45.100 -0.007 0.000 0.763 209 G HN 0.362 nan 8.290 nan 0.000 0.549 210 V N 0.901 120.825 119.914 0.017 0.000 2.380 210 V HA -0.239 3.887 4.120 0.009 0.000 0.251 210 V C 2.602 178.719 176.094 0.040 0.000 1.063 210 V CA 1.623 63.940 62.300 0.029 0.000 1.055 210 V CB -0.326 31.514 31.823 0.029 0.000 0.657 210 V HN 0.451 nan 8.190 nan 0.000 0.455 211 I N 1.060 121.654 120.570 0.039 0.000 2.423 211 I HA -0.209 3.966 4.170 0.009 0.000 0.254 211 I C 2.560 178.724 176.117 0.078 0.000 1.151 211 I CA 1.875 63.211 61.300 0.058 0.000 1.421 211 I CB -0.330 37.705 38.000 0.057 0.000 1.079 211 I HN 0.480 nan 8.210 nan 0.000 0.431 212 S N -0.114 115.620 115.700 0.056 0.000 2.481 212 S HA -0.087 4.388 4.470 0.009 0.000 0.231 212 S C 2.034 176.682 174.600 0.079 0.000 0.996 212 S CA 0.429 58.666 58.200 0.062 0.000 0.942 212 S CB -0.504 62.709 63.200 0.021 0.000 0.768 212 S HN 0.514 nan 8.310 nan 0.000 0.520 213 R N 0.323 120.867 120.500 0.073 0.000 2.240 213 R HA 0.332 4.678 4.340 0.009 0.000 0.203 213 R C 1.611 177.958 176.300 0.078 0.000 1.011 213 R CA 0.641 56.791 56.100 0.082 0.000 1.007 213 R CB -0.233 30.114 30.300 0.079 0.000 0.911 213 R HN 0.439 nan 8.270 nan 0.000 0.468 214 L N -0.940 120.330 121.223 0.078 0.000 2.425 214 L HA 0.276 4.621 4.340 0.009 0.000 0.215 214 L C 1.637 178.552 176.870 0.075 0.000 1.065 214 L CA 0.131 55.013 54.840 0.069 0.000 0.842 214 L CB 0.138 42.233 42.059 0.060 0.000 1.033 214 L HN -0.003 nan 8.230 nan 0.000 0.474 215 A N 0.338 123.227 122.820 0.115 0.000 2.532 215 A HA 0.364 4.689 4.320 0.009 0.000 0.273 215 A C 1.860 179.525 177.584 0.136 0.000 1.342 215 A CA 0.436 52.549 52.037 0.127 0.000 0.929 215 A CB -0.709 18.450 19.000 0.265 0.000 1.051 215 A HN 0.324 nan 8.150 nan 0.000 0.521 216 G N -0.048 108.817 108.800 0.109 0.000 2.448 216 G HA2 -0.238 3.728 3.960 0.009 0.000 0.219 216 G HA3 -0.238 3.728 3.960 0.009 0.000 0.219 216 G C 1.276 176.209 174.900 0.056 0.000 1.127 216 G CA 1.049 46.211 45.100 0.103 0.000 0.766 216 G HN 0.659 nan 8.290 nan 0.000 0.552 217 E N -0.396 119.814 120.200 0.017 0.000 2.072 217 E HA -0.084 4.271 4.350 0.009 0.000 0.191 217 E C 2.484 179.049 176.600 -0.059 0.000 0.985 217 E CA 1.114 57.515 56.400 0.002 0.000 0.801 217 E CB -0.156 29.562 29.700 0.029 0.000 0.750 217 E HN 0.210 nan 8.360 nan 0.000 0.452 218 V N -0.374 119.433 119.914 -0.178 0.000 2.407 218 V HA -0.138 3.987 4.120 0.009 0.000 0.245 218 V C 1.519 177.410 176.094 -0.337 0.000 1.041 218 V CA 1.466 63.554 62.300 -0.353 0.000 1.040 218 V CB -0.307 31.131 31.823 -0.640 0.000 0.671 218 V HN 0.288 nan 8.190 nan 0.000 0.455 219 F N 1.104 121.066 119.950 0.020 0.000 2.569 219 F HA 0.460 4.989 4.527 0.005 0.000 0.295 219 F C 1.818 177.629 175.800 0.019 0.000 1.115 219 F CA 0.752 58.763 58.000 0.017 0.000 1.450 219 F CB -0.202 38.808 39.000 0.017 0.000 1.107 219 F HN 0.329 nan 8.300 nan 0.000 0.563 220 G N 0.025 108.922 108.800 0.161 0.000 2.145 220 G HA2 -0.166 3.799 3.960 0.009 0.000 0.145 220 G HA3 -0.166 3.799 3.960 0.009 0.000 0.145 220 G C 0.014 174.972 174.900 0.095 0.000 1.017 220 G CA 0.012 45.176 45.100 0.107 0.000 0.682 220 G HN 0.356 nan 8.290 nan 0.000 0.504 221 S N -0.167 115.594 115.700 0.102 0.000 2.457 221 S HA 0.728 5.203 4.470 0.009 0.000 0.289 221 S C 1.373 176.013 174.600 0.066 0.000 1.163 221 S CA 0.735 58.985 58.200 0.084 0.000 1.078 221 S CB 1.334 64.590 63.200 0.093 0.000 0.987 221 S HN 1.489 nan 8.310 nan 0.000 0.482 222 A N 3.834 126.687 122.820 0.056 0.000 2.132 222 A HA 0.675 5.000 4.320 0.009 0.000 0.213 222 A C 0.869 178.469 177.584 0.027 0.000 1.154 222 A CA 0.659 52.720 52.037 0.040 0.000 0.753 222 A CB -0.248 18.775 19.000 0.039 0.000 0.826 222 A HN 1.253 nan 8.150 nan 0.000 0.469 223 A N -2.221 120.621 122.820 0.036 0.000 2.609 223 A HA 0.709 5.035 4.320 0.009 0.000 0.291 223 A C -0.479 177.130 177.584 0.042 0.000 1.096 223 A CA 0.196 52.237 52.037 0.007 0.000 0.684 223 A CB 0.851 19.830 19.000 -0.035 0.000 1.282 223 A HN 0.533 nan 8.150 nan 0.000 0.412 224 T N -0.421 114.132 114.554 -0.001 0.000 2.894 224 T HA 0.665 5.020 4.350 0.009 0.000 0.309 224 T C -1.846 172.861 174.700 0.011 0.000 1.208 224 T CA -0.291 61.865 62.100 0.093 0.000 1.016 224 T CB 0.565 69.482 68.868 0.082 0.000 1.192 224 T HN 0.526 nan 8.240 nan 0.000 0.491 225 F N 1.626 121.598 119.950 0.038 0.000 2.421 225 F HA 0.729 5.265 4.527 0.015 0.000 0.337 225 F C 1.065 176.880 175.800 0.024 0.000 1.105 225 F CA -0.148 57.874 58.000 0.036 0.000 1.049 225 F CB 2.055 41.079 39.000 0.040 0.000 1.139 225 F HN 0.761 nan 8.300 nan 0.000 0.479 226 G N 0.602 109.488 108.800 0.143 0.000 2.569 226 G HA2 0.710 4.675 3.960 0.009 0.000 0.300 226 G HA3 0.710 4.675 3.960 0.009 0.000 0.300 226 G C -1.858 173.066 174.900 0.039 0.000 1.269 226 G CA -1.018 44.126 45.100 0.074 0.000 0.959 226 G HN 0.832 nan 8.290 nan 0.000 0.478 227 A N 0.324 123.147 122.820 0.006 0.000 2.304 227 A HA 0.641 4.967 4.320 0.009 0.000 0.323 227 A C 0.879 178.397 177.584 -0.110 0.000 1.195 227 A CA -0.515 51.502 52.037 -0.034 0.000 0.826 227 A CB 1.552 20.551 19.000 -0.000 0.000 1.184 227 A HN 0.746 nan 8.150 nan 0.000 0.496 228 V N 2.479 122.250 119.914 -0.239 0.000 2.273 228 V HA -0.063 4.063 4.120 0.009 0.000 0.242 228 V C 2.244 178.237 176.094 -0.168 0.000 1.035 228 V CA 2.418 64.516 62.300 -0.337 0.000 1.013 228 V CB -0.433 30.875 31.823 -0.858 0.000 0.652 228 V HN 1.026 nan 8.190 nan 0.000 0.452 229 K N -0.691 119.643 120.400 -0.109 0.000 2.412 229 K HA 0.202 4.527 4.320 0.009 0.000 0.201 229 K C 0.804 177.404 176.600 -0.000 0.000 1.275 229 K CA -0.004 56.267 56.287 -0.027 0.000 0.910 229 K CB 0.678 33.186 32.500 0.012 0.000 1.346 229 K HN 0.217 nan 8.250 nan 0.000 0.490 230 K N 0.710 121.120 120.400 0.016 0.000 2.378 230 K HA 0.465 4.791 4.320 0.009 0.000 0.252 230 K C -1.517 175.101 176.600 0.031 0.000 0.931 230 K CA -0.730 55.574 56.287 0.028 0.000 0.794 230 K CB 1.964 34.487 32.500 0.039 0.000 1.181 230 K HN 0.164 nan 8.250 nan 0.000 0.425 231 A N 1.705 124.545 122.820 0.033 0.000 2.462 231 A HA 0.122 4.447 4.320 0.009 0.000 0.243 231 A C 0.879 178.488 177.584 0.042 0.000 1.076 231 A CA 0.297 52.360 52.037 0.043 0.000 0.773 231 A CB 0.257 19.284 19.000 0.044 0.000 1.010 231 A HN 0.878 nan 8.150 nan 0.000 0.493 232 S N 0.867 116.595 115.700 0.046 0.000 2.558 232 S HA 0.500 4.976 4.470 0.009 0.000 0.217 232 S C 0.507 175.126 174.600 0.032 0.000 0.975 232 S CA 0.508 58.720 58.200 0.021 0.000 0.912 232 S CB -0.289 62.922 63.200 0.019 0.000 0.776 232 S HN 2.061 nan 8.310 nan 0.000 0.526 233 A N 1.011 123.858 122.820 0.045 0.000 2.605 233 A HA 0.689 5.014 4.320 0.009 0.000 0.294 233 A C -3.352 174.279 177.584 0.079 0.000 1.062 233 A CA -1.560 50.530 52.037 0.089 0.000 0.682 233 A CB 0.228 19.269 19.000 0.069 0.000 1.278 233 A HN 0.137 nan 8.150 nan 0.000 0.410 234 P HA 0.383 nan 4.420 nan 0.000 0.264 234 P C 1.054 178.381 177.300 0.045 0.000 1.193 234 P CA 1.940 65.084 63.100 0.074 0.000 0.763 234 P CB 0.741 32.498 31.700 0.094 0.000 0.810 235 G N 1.748 110.571 108.800 0.039 0.000 2.232 235 G HA2 -0.213 3.753 3.960 0.009 0.000 0.226 235 G HA3 -0.213 3.753 3.960 0.009 0.000 0.226 235 G C 0.064 174.990 174.900 0.043 0.000 0.996 235 G CA -0.473 44.647 45.100 0.033 0.000 0.626 235 G HN 0.570 nan 8.290 nan 0.000 0.509 236 Q N 1.023 120.854 119.800 0.053 0.000 2.311 236 Q HA 0.532 4.877 4.340 0.009 0.000 0.272 236 Q C 1.072 177.101 176.000 0.050 0.000 1.012 236 Q CA 0.632 56.476 55.803 0.069 0.000 0.891 236 Q CB 1.017 29.808 28.738 0.089 0.000 1.201 236 Q HN 0.805 nan 8.270 nan 0.000 0.391 237 I N -1.516 119.082 120.570 0.047 0.000 3.205 237 I HA 0.536 4.711 4.170 0.009 0.000 0.310 237 I C 0.159 176.290 176.117 0.023 0.000 1.089 237 I CA -1.175 60.144 61.300 0.031 0.000 1.023 237 I CB 1.542 39.560 38.000 0.030 0.000 1.269 237 I HN 0.545 nan 8.210 nan 0.000 0.512 238 S N 1.173 116.880 115.700 0.012 0.000 2.572 238 S HA 0.125 4.601 4.470 0.009 0.000 0.279 238 S C 0.948 175.548 174.600 0.001 0.000 1.341 238 S CA -0.600 57.599 58.200 -0.002 0.000 1.043 238 S CB 1.420 64.616 63.200 -0.006 0.000 0.887 238 S HN 0.537 nan 8.310 nan 0.000 0.516 239 V N 3.143 123.049 119.914 -0.014 0.000 2.392 239 V HA -0.207 3.918 4.120 0.009 0.000 0.249 239 V C 2.898 178.997 176.094 0.007 0.000 1.059 239 V CA 2.389 64.688 62.300 -0.001 0.000 1.051 239 V CB -1.747 30.071 31.823 -0.009 0.000 0.658 239 V HN 1.042 nan 8.190 nan 0.000 0.455 240 A N -0.143 122.678 122.820 0.001 0.000 1.858 240 A HA -0.262 4.063 4.320 0.009 0.000 0.216 240 A C 2.026 179.613 177.584 0.007 0.000 1.190 240 A CA 2.119 54.158 52.037 0.003 0.000 0.617 240 A CB -0.668 18.332 19.000 0.000 0.000 0.827 240 A HN 0.531 nan 8.150 nan 0.000 0.443 241 D N -0.607 119.797 120.400 0.008 0.000 2.144 241 D HA -0.102 4.543 4.640 0.009 0.000 0.200 241 D C 1.825 178.134 176.300 0.016 0.000 0.978 241 D CA 1.033 55.040 54.000 0.012 0.000 0.833 241 D CB -0.361 40.447 40.800 0.013 0.000 0.961 241 D HN 0.311 nan 8.370 nan 0.000 0.470 242 L N 0.901 122.135 121.223 0.018 0.000 2.017 242 L HA -0.128 4.217 4.340 0.009 0.000 0.208 242 L C 2.278 179.158 176.870 0.017 0.000 1.073 242 L CA 1.658 56.512 54.840 0.023 0.000 0.745 242 L CB -0.446 41.630 42.059 0.028 0.000 0.894 242 L HN -0.186 nan 8.230 nan 0.000 0.432 243 R N -0.946 119.561 120.500 0.012 0.000 2.096 243 R HA -0.123 4.222 4.340 0.009 0.000 0.235 243 R C 2.154 178.458 176.300 0.006 0.000 1.127 243 R CA 2.070 58.172 56.100 0.004 0.000 0.968 243 R CB -0.925 29.374 30.300 -0.001 0.000 0.861 243 R HN 0.436 nan 8.270 nan 0.000 0.440 244 T N -0.265 114.295 114.554 0.009 0.000 2.684 244 T HA -0.140 4.215 4.350 0.009 0.000 0.267 244 T C 1.748 176.458 174.700 0.016 0.000 1.036 244 T CA 1.769 63.876 62.100 0.011 0.000 1.148 244 T CB -0.297 68.577 68.868 0.010 0.000 0.863 244 T HN 0.035 nan 8.240 nan 0.000 0.436 245 V N 1.415 121.340 119.914 0.018 0.000 2.358 245 V HA -0.070 4.055 4.120 0.009 0.000 0.246 245 V C 2.509 178.619 176.094 0.026 0.000 1.047 245 V CA 1.316 63.629 62.300 0.023 0.000 1.035 245 V CB -0.749 31.089 31.823 0.026 0.000 0.658 245 V HN 0.430 nan 8.190 nan 0.000 0.452 246 L N -0.127 121.110 121.223 0.024 0.000 2.079 246 L HA -0.198 4.148 4.340 0.009 0.000 0.210 246 L C 2.626 179.520 176.870 0.039 0.000 1.081 246 L CA 1.982 56.836 54.840 0.025 0.000 0.752 246 L CB -1.105 40.958 42.059 0.006 0.000 0.896 246 L HN 0.352 nan 8.230 nan 0.000 0.433 247 T N 0.095 114.667 114.554 0.030 0.000 2.777 247 T HA -0.116 4.239 4.350 0.009 0.000 0.266 247 T C 1.938 176.680 174.700 0.070 0.000 1.040 247 T CA 1.211 63.340 62.100 0.049 0.000 1.141 247 T CB -0.160 68.723 68.868 0.024 0.000 0.868 247 T HN 0.188 nan 8.240 nan 0.000 0.444 248 I N 0.731 121.327 120.570 0.043 0.000 2.179 248 I HA -0.137 4.039 4.170 0.009 0.000 0.242 248 I C 2.118 178.254 176.117 0.032 0.000 1.088 248 I CA 1.305 62.624 61.300 0.031 0.000 1.357 248 I CB -0.315 37.697 38.000 0.020 0.000 1.051 248 I HN 0.197 nan 8.210 nan 0.000 0.409 249 L N -0.381 120.865 121.223 0.038 0.000 2.376 249 L HA -0.205 4.141 4.340 0.009 0.000 0.219 249 L C 2.466 179.365 176.870 0.048 0.000 1.133 249 L CA 0.767 55.623 54.840 0.026 0.000 0.816 249 L CB -0.656 41.415 42.059 0.020 0.000 0.933 249 L HN 0.327 nan 8.230 nan 0.000 0.449 250 H N -0.715 118.342 119.070 -0.023 0.000 2.470 250 H HA 0.037 4.601 4.556 0.013 0.000 0.289 250 H C 0.782 176.096 175.328 -0.024 0.000 1.033 250 H CA 0.889 56.923 56.048 -0.024 0.000 1.331 250 H CB 0.431 30.182 29.762 -0.019 0.000 1.414 250 H HN 0.292 nan 8.280 nan 0.000 0.545 251 Q N 0.000 119.762 119.800 -0.064 0.000 2.315 251 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 251 Q CA 0.000 55.742 55.803 -0.102 0.000 1.022 251 Q CB 0.000 28.635 28.738 -0.172 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481