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 3fvt_1_B DATA FIRST_RESID 2 DATA SEQUENCE QLFDLSLEEL KKYKPKKTAR PDFSDFWKKS LEELRQVEAE PTLESYDYPV DATA SEQUENCE KGVKVYRLTY QSFGHSKIEG FYAVPDQTGP HPALVRFHGY NASYDGGIHD DATA SEQUENCE IVNWALHGYA TFGMLVRGQG GSEDTSVTPG GHALGWMTKG ILSKDTYYYR DATA SEQUENCE GVYLDAVRAL EVIQSFPEVD EHRIGVIGGS QGGALAIAAA ALSDIPKVVV DATA SEQUENCE ADYPYLSNFE RAVDVALEQP YLEINSYFRR NSDPKVEEKA FETLSYFDLI DATA SEQUENCE NLAGWVKQPT LMAIGLIDKI TPPSTVFAAY NHLETDKDLK VYRYFGHEFI DATA SEQUENCE PAFQTEKLSF LQKHLLL 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.088 176.000 0.147 0.000 1.003 2 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 2 Q CB 0.000 28.776 28.738 0.064 0.000 1.108 3 L N 3.030 124.324 121.223 0.118 0.000 2.514 3 L HA 0.160 4.499 4.340 -0.000 0.000 0.280 3 L C 0.883 177.877 176.870 0.206 0.000 1.223 3 L CA 1.321 56.234 54.840 0.122 0.000 0.864 3 L CB -0.690 41.380 42.059 0.019 0.000 1.118 3 L HN 0.893 nan 8.230 nan 0.000 0.494 4 F N -1.208 118.729 119.950 -0.022 0.000 2.897 4 F HA 0.353 4.879 4.527 -0.001 0.000 0.377 4 F C 0.506 176.285 175.800 -0.035 0.000 0.917 4 F CA -0.645 57.342 58.000 -0.022 0.000 1.079 4 F CB -0.037 38.957 39.000 -0.009 0.000 1.068 4 F HN 0.352 nan 8.300 nan 0.000 0.581 5 D N 1.500 121.272 120.400 -1.046 0.000 2.496 5 D HA 0.342 4.982 4.640 -0.000 0.000 0.283 5 D C 0.213 176.260 176.300 -0.422 0.000 1.214 5 D CA -0.239 53.270 54.000 -0.818 0.000 1.089 5 D CB 0.833 41.091 40.800 -0.904 0.000 1.141 5 D HN 0.087 nan 8.370 nan 0.000 0.580 6 L N 0.387 121.385 121.223 -0.375 0.000 2.482 6 L HA 0.055 4.394 4.340 -0.000 0.000 0.273 6 L C 0.968 177.671 176.870 -0.278 0.000 1.228 6 L CA -0.164 54.495 54.840 -0.303 0.000 0.827 6 L CB 0.376 42.229 42.059 -0.343 0.000 1.099 6 L HN 0.360 nan 8.230 nan 0.000 0.494 7 S N 1.235 116.801 115.700 -0.223 0.000 2.579 7 S HA 0.055 4.525 4.470 -0.000 0.000 0.275 7 S C 0.917 175.373 174.600 -0.241 0.000 1.345 7 S CA -0.747 57.337 58.200 -0.193 0.000 1.031 7 S CB 0.990 64.105 63.200 -0.141 0.000 0.892 7 S HN 0.552 nan 8.310 nan 0.000 0.529 8 L N 1.097 122.190 121.223 -0.218 0.000 2.021 8 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 8 L C 2.503 179.220 176.870 -0.256 0.000 1.074 8 L CA 2.029 56.716 54.840 -0.255 0.000 0.760 8 L CB -1.200 40.767 42.059 -0.152 0.000 0.889 8 L HN 0.828 nan 8.230 nan 0.000 0.433 9 E N -0.139 119.961 120.200 -0.168 0.000 2.153 9 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 9 E C 2.108 178.620 176.600 -0.147 0.000 0.988 9 E CA 1.352 57.674 56.400 -0.130 0.000 0.811 9 E CB -0.034 29.613 29.700 -0.087 0.000 0.746 9 E HN 0.689 nan 8.360 nan 0.000 0.466 10 E N 0.107 120.199 120.200 -0.180 0.000 2.072 10 E HA -0.069 4.280 4.350 -0.000 0.000 0.190 10 E C 2.362 178.832 176.600 -0.217 0.000 0.982 10 E CA 0.386 56.684 56.400 -0.171 0.000 0.803 10 E CB -0.056 29.530 29.700 -0.189 0.000 0.755 10 E HN 0.205 nan 8.360 nan 0.000 0.453 11 L N 1.209 122.191 121.223 -0.403 0.000 2.046 11 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 11 L C 2.342 178.854 176.870 -0.596 0.000 1.077 11 L CA 1.315 55.737 54.840 -0.697 0.000 0.747 11 L CB -0.378 40.837 42.059 -1.408 0.000 0.896 11 L HN 0.036 nan 8.230 nan 0.000 0.432 12 K N 0.342 120.488 120.400 -0.425 0.000 2.152 12 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 12 K C 1.674 178.318 176.600 0.073 0.000 1.048 12 K CA 1.262 57.539 56.287 -0.017 0.000 0.933 12 K CB -0.060 32.442 32.500 0.003 0.000 0.721 12 K HN 0.340 nan 8.250 nan 0.000 0.447 13 K N -0.291 120.114 120.400 0.009 0.000 2.358 13 K HA 0.021 4.341 4.320 -0.000 0.000 0.197 13 K C -0.235 176.404 176.600 0.064 0.000 1.025 13 K CA -0.286 56.017 56.287 0.027 0.000 1.104 13 K CB 0.287 32.787 32.500 -0.000 0.000 0.855 13 K HN 0.012 nan 8.250 nan 0.000 0.531 14 Y N 3.215 123.481 120.300 -0.056 0.000 2.587 14 Y HA 0.021 4.571 4.550 -0.000 0.000 0.344 14 Y C -0.225 175.657 175.900 -0.030 0.000 1.061 14 Y CA -0.330 57.742 58.100 -0.046 0.000 1.370 14 Y CB 0.164 38.592 38.460 -0.054 0.000 1.163 14 Y HN -0.192 nan 8.280 nan 0.000 0.527 15 K N 9.337 129.464 120.400 -0.455 0.000 2.895 15 K HA 0.316 4.636 4.320 -0.000 0.000 0.191 15 K C -2.937 173.393 176.600 -0.451 0.000 1.117 15 K CA -1.717 54.244 56.287 -0.545 0.000 0.988 15 K CB 0.617 32.860 32.500 -0.429 0.000 1.181 15 K HN 0.408 nan 8.250 nan 0.000 0.598 16 P HA -0.015 nan 4.420 nan 0.000 0.268 16 P C -0.702 176.584 177.300 -0.025 0.000 1.208 16 P CA -0.196 62.767 63.100 -0.230 0.000 0.777 16 P CB 0.644 32.207 31.700 -0.228 0.000 0.875 17 K N 2.413 122.788 120.400 -0.041 0.000 2.448 17 K HA 0.078 4.398 4.320 -0.000 0.000 0.278 17 K C 0.614 177.156 176.600 -0.097 0.000 1.009 17 K CA 0.160 56.423 56.287 -0.039 0.000 0.995 17 K CB 0.281 32.747 32.500 -0.056 0.000 0.917 17 K HN 0.412 nan 8.250 nan 0.000 0.481 18 K N 0.631 120.942 120.400 -0.148 0.000 2.469 18 K HA -0.045 4.274 4.320 -0.000 0.000 0.274 18 K C 1.093 177.547 176.600 -0.243 0.000 0.983 18 K CA 0.534 56.644 56.287 -0.295 0.000 0.974 18 K CB 0.305 32.592 32.500 -0.355 0.000 0.913 18 K HN 0.636 nan 8.250 nan 0.000 0.493 19 T N -1.825 112.564 114.554 -0.276 0.000 3.054 19 T HA 0.216 4.566 4.350 -0.000 0.000 0.255 19 T C 0.616 175.141 174.700 -0.292 0.000 1.035 19 T CA -0.492 61.477 62.100 -0.220 0.000 0.941 19 T CB 0.384 69.162 68.868 -0.149 0.000 1.026 19 T HN 0.531 nan 8.240 nan 0.000 0.533 20 A N 2.019 124.574 122.820 -0.441 0.000 2.540 20 A HA 0.523 4.843 4.320 -0.000 0.000 0.239 20 A C 0.525 177.903 177.584 -0.343 0.000 1.061 20 A CA -0.258 51.428 52.037 -0.584 0.000 0.758 20 A CB 0.092 18.470 19.000 -1.037 0.000 0.991 20 A HN 0.413 nan 8.150 nan 0.000 0.502 21 R N 2.061 122.373 120.500 -0.312 0.000 2.583 21 R HA 0.390 4.730 4.340 -0.000 0.000 0.268 21 R C -1.681 174.621 176.300 0.003 0.000 1.101 21 R CA -1.502 54.517 56.100 -0.135 0.000 1.180 21 R CB -0.218 30.015 30.300 -0.112 0.000 1.128 21 R HN 0.455 nan 8.270 nan 0.000 0.568 22 P HA -0.098 nan 4.420 nan 0.000 0.218 22 P C -0.167 177.231 177.300 0.164 0.000 1.149 22 P CA 1.157 64.311 63.100 0.090 0.000 0.817 22 P CB 0.160 31.900 31.700 0.066 0.000 0.785 23 D N -1.642 118.881 120.400 0.204 0.000 2.336 23 D HA -0.055 4.585 4.640 -0.000 0.000 0.228 23 D C 1.376 177.911 176.300 0.392 0.000 1.120 23 D CA -0.459 53.694 54.000 0.255 0.000 0.839 23 D CB -1.123 39.806 40.800 0.215 0.000 0.932 23 D HN 0.113 nan 8.370 nan 0.000 0.509 24 F N 1.873 121.958 119.950 0.225 0.000 2.095 24 F HA -0.215 4.312 4.527 0.000 0.000 0.298 24 F C 2.145 178.229 175.800 0.474 0.000 1.104 24 F CA 1.602 59.774 58.000 0.287 0.000 1.232 24 F CB -0.124 38.905 39.000 0.048 0.000 0.987 24 F HN -0.060 nan 8.300 nan 0.000 0.475 25 S N -0.402 115.639 115.700 0.569 0.000 2.368 25 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 25 S C 1.623 176.397 174.600 0.291 0.000 1.030 25 S CA 1.478 60.004 58.200 0.543 0.000 0.999 25 S CB -0.601 62.877 63.200 0.463 0.000 0.844 25 S HN 0.517 nan 8.310 nan 0.000 0.459 26 D N 0.629 121.162 120.400 0.222 0.000 2.097 26 D HA -0.120 4.519 4.640 -0.000 0.000 0.195 26 D C 1.658 177.990 176.300 0.053 0.000 0.989 26 D CA 0.909 54.982 54.000 0.121 0.000 0.827 26 D CB -0.214 40.657 40.800 0.119 0.000 0.966 26 D HN 0.278 nan 8.370 nan 0.000 0.456 27 F N -0.253 119.639 119.950 -0.097 0.000 2.065 27 F HA -0.186 4.342 4.527 0.000 0.000 0.298 27 F C 1.724 177.257 175.800 -0.445 0.000 1.112 27 F CA 1.728 59.523 58.000 -0.343 0.000 1.212 27 F CB -0.818 37.862 39.000 -0.533 0.000 0.975 27 F HN 0.109 nan 8.300 nan 0.000 0.476 28 W N 0.935 122.082 121.300 -0.255 0.000 2.363 28 W HA -0.119 4.540 4.660 -0.001 0.000 0.296 28 W C 2.692 179.053 176.519 -0.263 0.000 1.212 28 W CA 1.460 58.604 57.345 -0.336 0.000 1.260 28 W CB -0.470 28.958 29.460 -0.052 0.000 1.131 28 W HN -0.025 nan 8.180 nan 0.000 0.530 29 K N 1.331 121.730 120.400 -0.001 0.000 2.032 29 K HA -0.262 4.057 4.320 -0.000 0.000 0.209 29 K C 2.204 178.748 176.600 -0.094 0.000 1.048 29 K CA 1.644 57.910 56.287 -0.035 0.000 0.927 29 K CB -0.382 32.108 32.500 -0.018 0.000 0.712 29 K HN -0.039 nan 8.250 nan 0.000 0.441 30 K N 0.398 120.703 120.400 -0.159 0.000 2.026 30 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 30 K C 2.008 178.475 176.600 -0.222 0.000 1.048 30 K CA 1.906 58.092 56.287 -0.169 0.000 0.929 30 K CB -0.142 32.250 32.500 -0.180 0.000 0.713 30 K HN 0.092 nan 8.250 nan 0.000 0.439 31 S N 1.590 117.026 115.700 -0.439 0.000 2.370 31 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 31 S C 1.965 176.467 174.600 -0.164 0.000 1.033 31 S CA 1.238 59.172 58.200 -0.444 0.000 1.011 31 S CB -0.206 62.474 63.200 -0.867 0.000 0.852 31 S HN 0.288 nan 8.310 nan 0.000 0.457 32 L N 0.981 122.158 121.223 -0.076 0.000 2.201 32 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 32 L C 2.643 179.507 176.870 -0.011 0.000 1.105 32 L CA 1.043 55.878 54.840 -0.007 0.000 0.775 32 L CB -0.366 41.697 42.059 0.007 0.000 0.913 32 L HN 0.254 nan 8.230 nan 0.000 0.440 33 E N 0.433 120.616 120.200 -0.029 0.000 2.107 33 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 33 E C 1.970 178.577 176.600 0.012 0.000 0.982 33 E CA 1.175 57.566 56.400 -0.014 0.000 0.809 33 E CB 0.040 29.726 29.700 -0.024 0.000 0.756 33 E HN 0.302 nan 8.360 nan 0.000 0.459 34 E N 0.057 120.277 120.200 0.033 0.000 2.150 34 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 34 E C 2.077 178.749 176.600 0.120 0.000 0.985 34 E CA 0.854 57.314 56.400 0.100 0.000 0.814 34 E CB -0.278 29.559 29.700 0.229 0.000 0.752 34 E HN 0.292 nan 8.360 nan 0.000 0.466 35 L N 1.383 122.681 121.223 0.125 0.000 2.027 35 L HA -0.089 4.250 4.340 -0.000 0.000 0.206 35 L C 2.450 179.342 176.870 0.036 0.000 1.074 35 L CA 1.673 56.580 54.840 0.112 0.000 0.745 35 L CB -0.408 41.709 42.059 0.096 0.000 0.898 35 L HN -0.094 nan 8.230 nan 0.000 0.433 36 R N -0.718 119.793 120.500 0.018 0.000 2.170 36 R HA -0.198 4.141 4.340 -0.000 0.000 0.242 36 R C 2.144 178.441 176.300 -0.004 0.000 1.145 36 R CA 1.710 57.809 56.100 -0.001 0.000 0.984 36 R CB -0.159 30.137 30.300 -0.007 0.000 0.869 36 R HN 0.601 nan 8.270 nan 0.000 0.455 37 Q N -0.426 119.373 119.800 -0.002 0.000 2.436 37 Q HA 0.013 4.352 4.340 -0.000 0.000 0.209 37 Q C -0.203 175.785 176.000 -0.020 0.000 0.965 37 Q CA 0.358 56.159 55.803 -0.003 0.000 0.910 37 Q CB 0.564 29.305 28.738 0.005 0.000 0.980 37 Q HN 0.092 nan 8.270 nan 0.000 0.491 38 V N 2.375 122.249 119.914 -0.066 0.000 2.364 38 V HA 0.090 4.210 4.120 -0.000 0.000 0.272 38 V C 0.145 176.226 176.094 -0.021 0.000 1.036 38 V CA -0.511 61.719 62.300 -0.116 0.000 0.880 38 V CB 1.344 33.018 31.823 -0.248 0.000 0.991 38 V HN 0.095 nan 8.190 nan 0.000 0.460 39 E N 2.903 123.117 120.200 0.024 0.000 2.360 39 E HA 0.254 4.604 4.350 -0.000 0.000 0.269 39 E C 1.099 177.723 176.600 0.040 0.000 1.022 39 E CA 0.300 56.717 56.400 0.028 0.000 0.887 39 E CB 1.746 31.469 29.700 0.038 0.000 0.990 39 E HN 0.728 nan 8.360 nan 0.000 0.426 40 A N 4.061 126.897 122.820 0.026 0.000 1.883 40 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 40 A C 0.525 178.156 177.584 0.079 0.000 1.186 40 A CA 1.310 53.376 52.037 0.049 0.000 0.624 40 A CB -0.493 18.490 19.000 -0.028 0.000 0.822 40 A HN 0.859 nan 8.150 nan 0.000 0.444 41 E N -0.586 119.643 120.200 0.049 0.000 2.183 41 E HA -0.148 4.201 4.350 -0.000 0.000 0.196 41 E C -2.250 174.391 176.600 0.068 0.000 1.364 41 E CA 0.309 56.739 56.400 0.051 0.000 0.700 41 E CB -1.647 28.086 29.700 0.055 0.000 1.106 41 E HN 0.631 nan 8.360 nan 0.000 0.347 42 P HA 0.063 nan 4.420 nan 0.000 0.277 42 P C -0.146 177.185 177.300 0.051 0.000 1.240 42 P CA 0.009 63.161 63.100 0.087 0.000 0.798 42 P CB 1.298 33.047 31.700 0.082 0.000 0.979 43 T N -0.140 114.444 114.554 0.051 0.000 2.876 43 T HA 0.641 4.991 4.350 -0.000 0.000 0.289 43 T C -0.906 173.808 174.700 0.023 0.000 1.014 43 T CA -0.804 61.313 62.100 0.029 0.000 0.986 43 T CB 1.267 70.159 68.868 0.039 0.000 1.021 43 T HN 0.228 nan 8.240 nan 0.000 0.458 44 L N 2.129 123.354 121.223 0.003 0.000 2.386 44 L HA 0.669 5.009 4.340 -0.000 0.000 0.271 44 L C -0.991 175.946 176.870 0.113 0.000 0.993 44 L CA -0.441 54.410 54.840 0.018 0.000 0.819 44 L CB 1.819 43.779 42.059 -0.165 0.000 1.294 44 L HN 0.947 nan 8.230 nan 0.000 0.414 45 E N 2.204 122.544 120.200 0.233 0.000 2.290 45 E HA 0.445 4.795 4.350 -0.000 0.000 0.274 45 E C -1.069 175.751 176.600 0.367 0.000 0.889 45 E CA -0.776 55.776 56.400 0.253 0.000 0.760 45 E CB 1.553 31.363 29.700 0.184 0.000 1.206 45 E HN 0.531 nan 8.360 nan 0.000 0.419 46 S N 2.646 118.531 115.700 0.308 0.000 2.558 46 S HA 0.069 4.538 4.470 -0.000 0.000 0.288 46 S C -0.544 174.164 174.600 0.179 0.000 1.318 46 S CA -0.317 57.981 58.200 0.163 0.000 1.056 46 S CB 0.145 63.390 63.200 0.076 0.000 0.853 46 S HN 0.602 nan 8.310 nan 0.000 0.505 47 Y N 1.712 122.001 120.300 -0.019 0.000 2.327 47 Y HA 0.319 4.869 4.550 -0.001 0.000 0.325 47 Y C -0.938 174.963 175.900 0.001 0.000 0.999 47 Y CA -0.972 57.164 58.100 0.060 0.000 1.195 47 Y CB 1.033 39.609 38.460 0.194 0.000 1.132 47 Y HN 0.722 nan 8.280 nan 0.000 0.455 48 D N 4.995 125.187 120.400 -0.347 0.000 2.424 48 D HA 0.069 4.708 4.640 -0.000 0.000 0.244 48 D C -1.206 175.006 176.300 -0.146 0.000 1.134 48 D CA 1.031 54.904 54.000 -0.211 0.000 0.881 48 D CB 1.046 41.722 40.800 -0.206 0.000 1.191 48 D HN 0.609 nan 8.370 nan 0.000 0.445 49 Y N 1.694 121.924 120.300 -0.117 0.000 2.519 49 Y HA 0.231 4.781 4.550 -0.000 0.000 0.336 49 Y C -2.320 173.555 175.900 -0.042 0.000 1.089 49 Y CA -1.864 56.208 58.100 -0.046 0.000 1.025 49 Y CB 2.143 40.612 38.460 0.015 0.000 1.318 49 Y HN 0.157 nan 8.280 nan 0.000 0.452 50 P HA 0.180 nan 4.420 nan 0.000 0.241 50 P C -1.154 176.149 177.300 0.004 0.000 1.760 50 P CA 0.428 63.423 63.100 -0.176 0.000 1.081 50 P CB 0.329 31.862 31.700 -0.277 0.000 1.975 51 V N 1.862 121.865 119.914 0.148 0.000 3.012 51 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 51 V C -1.284 174.855 176.094 0.076 0.000 1.166 51 V CA -0.899 61.492 62.300 0.153 0.000 0.974 51 V CB 3.085 35.068 31.823 0.266 0.000 1.040 51 V HN 0.059 nan 8.190 nan 0.000 0.428 52 K N 2.836 123.261 120.400 0.041 0.000 2.138 52 K HA 0.655 4.974 4.320 -0.000 0.000 0.263 52 K C 0.745 177.351 176.600 0.009 0.000 0.965 52 K CA 0.259 56.557 56.287 0.018 0.000 0.868 52 K CB 1.406 33.911 32.500 0.007 0.000 1.083 52 K HN 1.515 nan 8.250 nan 0.000 0.443 53 G N 0.444 109.245 108.800 0.002 0.000 2.175 53 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 53 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 53 G C -0.312 174.577 174.900 -0.019 0.000 0.982 53 G CA -0.011 45.085 45.100 -0.006 0.000 0.641 53 G HN 0.390 nan 8.290 nan 0.000 0.527 54 V N 0.187 120.089 119.914 -0.019 0.000 2.888 54 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 54 V C -0.354 175.708 176.094 -0.053 0.000 1.114 54 V CA -1.101 61.172 62.300 -0.044 0.000 0.940 54 V CB 2.122 33.913 31.823 -0.054 0.000 1.021 54 V HN 0.254 nan 8.190 nan 0.000 0.426 55 K N 2.824 123.178 120.400 -0.076 0.000 2.274 55 K HA 0.754 5.074 4.320 -0.000 0.000 0.262 55 K C -1.174 175.253 176.600 -0.288 0.000 0.961 55 K CA -0.573 55.621 56.287 -0.155 0.000 0.833 55 K CB 2.279 34.747 32.500 -0.054 0.000 1.102 55 K HN 0.432 nan 8.250 nan 0.000 0.436 56 V N 3.743 123.431 119.914 -0.377 0.000 2.630 56 V HA 0.472 4.591 4.120 -0.000 0.000 0.305 56 V C -0.917 174.912 176.094 -0.442 0.000 1.046 56 V CA -0.722 61.422 62.300 -0.259 0.000 0.934 56 V CB 0.720 32.526 31.823 -0.029 0.000 1.003 56 V HN 0.605 nan 8.190 nan 0.000 0.451 57 Y N 1.714 122.176 120.300 0.271 0.000 2.588 57 Y HA 0.722 5.273 4.550 0.001 0.000 0.343 57 Y C -0.158 175.969 175.900 0.379 0.000 1.065 57 Y CA -1.147 57.150 58.100 0.327 0.000 1.038 57 Y CB 1.747 40.388 38.460 0.302 0.000 1.297 57 Y HN 0.501 nan 8.280 nan 0.000 0.467 58 R N 2.069 122.838 120.500 0.448 0.000 2.265 58 R HA 0.608 4.948 4.340 -0.000 0.000 0.328 58 R C -1.967 174.461 176.300 0.214 0.000 0.969 58 R CA -0.572 55.660 56.100 0.220 0.000 0.832 58 R CB 0.531 30.906 30.300 0.125 0.000 1.139 58 R HN 0.670 nan 8.270 nan 0.000 0.457 59 L N 3.697 125.045 121.223 0.209 0.000 2.325 59 L HA 0.752 5.092 4.340 -0.000 0.000 0.278 59 L C -0.789 176.144 176.870 0.105 0.000 1.023 59 L CA 0.139 55.060 54.840 0.135 0.000 0.811 59 L CB 2.067 44.148 42.059 0.037 0.000 1.249 59 L HN 0.893 nan 8.230 nan 0.000 0.431 60 T N 1.415 116.014 114.554 0.075 0.000 2.896 60 T HA 0.809 5.159 4.350 -0.000 0.000 0.297 60 T C -1.012 173.749 174.700 0.102 0.000 1.108 60 T CA -0.440 61.669 62.100 0.015 0.000 1.004 60 T CB 1.567 70.431 68.868 -0.007 0.000 1.159 60 T HN 0.830 nan 8.240 nan 0.000 0.499 61 Y N -1.198 119.101 120.300 -0.002 0.000 2.641 61 Y HA 0.676 5.226 4.550 -0.001 0.000 0.333 61 Y C -1.217 174.691 175.900 0.013 0.000 1.174 61 Y CA -1.478 56.616 58.100 -0.012 0.000 1.057 61 Y CB 0.919 39.347 38.460 -0.053 0.000 1.322 61 Y HN 0.543 nan 8.280 nan 0.000 0.457 62 Q N 1.938 121.863 119.800 0.208 0.000 2.243 62 Q HA 0.614 4.953 4.340 -0.000 0.000 0.252 62 Q C -0.618 175.497 176.000 0.191 0.000 0.909 62 Q CA -0.280 55.598 55.803 0.124 0.000 0.922 62 Q CB 1.978 30.779 28.738 0.104 0.000 1.215 62 Q HN 0.848 nan 8.270 nan 0.000 0.427 63 S N 1.203 116.970 115.700 0.112 0.000 2.851 63 S HA 0.536 5.006 4.470 -0.000 0.000 0.313 63 S C -1.001 173.643 174.600 0.074 0.000 1.163 63 S CA -0.735 57.558 58.200 0.154 0.000 0.850 63 S CB 0.442 63.789 63.200 0.247 0.000 1.245 63 S HN 0.479 nan 8.310 nan 0.000 0.558 64 F N 2.246 122.183 119.950 -0.021 0.000 2.537 64 F HA 0.332 4.859 4.527 -0.001 0.000 0.402 64 F C 1.487 177.251 175.800 -0.060 0.000 1.005 64 F CA 1.813 59.780 58.000 -0.055 0.000 1.203 64 F CB -0.266 38.730 39.000 -0.008 0.000 0.955 64 F HN 0.965 nan 8.300 nan 0.000 0.547 65 G N 5.311 113.643 108.800 -0.780 0.000 2.143 65 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.248 65 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.248 65 G C 0.261 175.072 174.900 -0.148 0.000 0.991 65 G CA 0.169 44.935 45.100 -0.556 0.000 0.689 65 G HN 1.449 nan 8.290 nan 0.000 0.522 66 H N -1.295 117.694 119.070 -0.134 0.000 2.791 66 H HA -0.170 4.386 4.556 -0.001 0.000 0.302 66 H C 0.701 176.001 175.328 -0.046 0.000 1.198 66 H CA 1.211 57.222 56.048 -0.062 0.000 1.145 66 H CB -1.793 27.930 29.762 -0.064 0.000 1.385 66 H HN 0.583 nan 8.280 nan 0.000 0.409 67 S N 0.692 116.400 115.700 0.014 0.000 2.545 67 S HA 0.227 4.697 4.470 -0.000 0.000 0.275 67 S C 0.835 175.426 174.600 -0.016 0.000 1.299 67 S CA -0.642 57.562 58.200 0.006 0.000 1.048 67 S CB 2.018 65.223 63.200 0.008 0.000 0.938 67 S HN 0.315 nan 8.310 nan 0.000 0.496 68 K N 4.167 124.548 120.400 -0.033 0.000 2.267 68 K HA 0.266 4.585 4.320 -0.000 0.000 0.282 68 K C -0.691 175.818 176.600 -0.151 0.000 1.078 68 K CA -0.473 55.767 56.287 -0.077 0.000 0.903 68 K CB 0.141 32.617 32.500 -0.041 0.000 1.111 68 K HN 0.385 nan 8.250 nan 0.000 0.475 69 I N 3.435 123.809 120.570 -0.328 0.000 2.499 69 I HA 0.314 4.484 4.170 -0.000 0.000 0.296 69 I C 0.349 176.242 176.117 -0.373 0.000 0.992 69 I CA -0.334 60.717 61.300 -0.415 0.000 1.297 69 I CB 1.329 38.893 38.000 -0.726 0.000 1.410 69 I HN 0.750 nan 8.210 nan 0.000 0.507 70 E N 2.104 122.216 120.200 -0.146 0.000 2.445 70 E HA 0.831 5.180 4.350 -0.000 0.000 0.273 70 E C -0.665 175.989 176.600 0.090 0.000 0.961 70 E CA -1.104 55.284 56.400 -0.020 0.000 0.807 70 E CB 3.007 32.655 29.700 -0.087 0.000 1.362 70 E HN 0.812 nan 8.360 nan 0.000 0.453 71 G N 0.169 109.039 108.800 0.117 0.000 2.340 71 G HA2 0.333 4.292 3.960 -0.000 0.000 0.298 71 G HA3 0.333 4.292 3.960 -0.000 0.000 0.298 71 G C -1.783 173.160 174.900 0.071 0.000 1.498 71 G CA -1.026 44.069 45.100 -0.008 0.000 0.847 71 G HN 0.268 nan 8.290 nan 0.000 0.594 72 F N 0.285 120.310 119.950 0.124 0.000 2.384 72 F HA 0.590 5.117 4.527 -0.001 0.000 0.338 72 F C -0.004 176.025 175.800 0.383 0.000 1.103 72 F CA -0.268 57.820 58.000 0.147 0.000 1.157 72 F CB 1.541 40.501 39.000 -0.067 0.000 1.167 72 F HN 0.486 nan 8.300 nan 0.000 0.529 73 Y N 2.731 123.330 120.300 0.498 0.000 2.346 73 Y HA 0.695 5.245 4.550 -0.000 0.000 0.332 73 Y C -1.194 174.936 175.900 0.384 0.000 0.985 73 Y CA -1.402 56.978 58.100 0.466 0.000 1.112 73 Y CB 1.107 39.839 38.460 0.453 0.000 1.170 73 Y HN 0.632 nan 8.280 nan 0.000 0.447 74 A N 5.632 128.395 122.820 -0.096 0.000 2.343 74 A HA 0.830 5.150 4.320 -0.000 0.000 0.316 74 A C -1.799 175.586 177.584 -0.332 0.000 1.104 74 A CA -0.654 51.280 52.037 -0.172 0.000 0.768 74 A CB 1.140 20.084 19.000 -0.095 0.000 1.213 74 A HN 0.546 nan 8.150 nan 0.000 0.456 75 V N 3.443 123.202 119.914 -0.258 0.000 2.604 75 V HA 0.413 4.533 4.120 -0.000 0.000 0.305 75 V C -2.503 173.476 176.094 -0.193 0.000 1.043 75 V CA -1.996 60.157 62.300 -0.246 0.000 0.888 75 V CB 1.874 33.608 31.823 -0.149 0.000 0.995 75 V HN 0.774 nan 8.190 nan 0.000 0.429 76 P HA 0.038 nan 4.420 nan 0.000 0.265 76 P C -0.585 176.617 177.300 -0.163 0.000 1.193 76 P CA 0.070 63.005 63.100 -0.274 0.000 0.765 76 P CB 0.371 31.791 31.700 -0.468 0.000 0.823 77 D N 3.533 123.901 120.400 -0.053 0.000 2.558 77 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 77 D C -0.235 176.095 176.300 0.051 0.000 1.143 77 D CA 0.117 54.125 54.000 0.013 0.000 1.010 77 D CB -0.388 40.418 40.800 0.009 0.000 1.068 77 D HN 0.382 nan 8.370 nan 0.000 0.511 78 Q N -0.918 118.953 119.800 0.117 0.000 2.907 78 Q HA 0.242 4.582 4.340 -0.000 0.000 0.310 78 Q C -1.003 175.125 176.000 0.213 0.000 0.861 78 Q CA -1.168 54.721 55.803 0.145 0.000 0.769 78 Q CB -0.307 28.502 28.738 0.118 0.000 1.465 78 Q HN 0.077 nan 8.270 nan 0.000 0.449 79 T N -0.358 114.258 114.554 0.103 0.000 2.792 79 T HA 0.411 4.760 4.350 -0.000 0.000 0.286 79 T C 0.686 175.302 174.700 -0.141 0.000 0.970 79 T CA 0.204 62.312 62.100 0.013 0.000 1.187 79 T CB 0.128 68.993 68.868 -0.004 0.000 0.915 79 T HN 0.721 nan 8.240 nan 0.000 0.529 80 G N 3.786 112.393 108.800 -0.321 0.000 2.574 80 G HA2 0.661 4.620 3.960 -0.000 0.000 0.248 80 G HA3 0.661 4.620 3.960 -0.000 0.000 0.248 80 G C -1.935 172.779 174.900 -0.309 0.000 1.422 80 G CA -1.386 43.272 45.100 -0.737 0.000 1.051 80 G HN 0.753 nan 8.290 nan 0.000 0.560 81 P HA 0.226 nan 4.420 nan 0.000 0.272 81 P C -1.004 176.088 177.300 -0.347 0.000 1.240 81 P CA 0.085 63.035 63.100 -0.250 0.000 0.791 81 P CB 0.723 32.373 31.700 -0.083 0.000 0.978 82 H N -0.236 118.873 119.070 0.065 0.000 2.679 82 H HA 0.369 4.925 4.556 -0.000 0.000 0.367 82 H C -2.143 173.242 175.328 0.095 0.000 1.162 82 H CA -1.933 54.153 56.048 0.064 0.000 1.181 82 H CB 1.675 31.481 29.762 0.074 0.000 1.693 82 H HN 0.356 nan 8.280 nan 0.000 0.538 83 P HA 0.303 nan 4.420 nan 0.000 0.274 83 P C -0.857 176.634 177.300 0.319 0.000 1.246 83 P CA -0.306 62.938 63.100 0.241 0.000 0.795 83 P CB 1.182 33.038 31.700 0.259 0.000 1.006 84 A N 1.640 124.621 122.820 0.267 0.000 2.527 84 A HA 0.833 5.153 4.320 -0.000 0.000 0.293 84 A C -1.298 176.341 177.584 0.092 0.000 1.117 84 A CA -0.795 51.379 52.037 0.230 0.000 0.723 84 A CB 1.224 20.343 19.000 0.199 0.000 1.313 84 A HN 0.474 nan 8.150 nan 0.000 0.411 85 L N 0.364 121.597 121.223 0.016 0.000 2.445 85 L HA 0.553 4.892 4.340 -0.000 0.000 0.262 85 L C -1.246 175.538 176.870 -0.143 0.000 0.974 85 L CA -0.929 53.803 54.840 -0.181 0.000 0.822 85 L CB 2.339 44.114 42.059 -0.475 0.000 1.339 85 L HN 0.425 nan 8.230 nan 0.000 0.409 86 V N 3.223 123.002 119.914 -0.225 0.000 2.334 86 V HA 0.423 4.543 4.120 -0.000 0.000 0.281 86 V C 0.012 175.719 176.094 -0.645 0.000 1.016 86 V CA -0.524 61.574 62.300 -0.336 0.000 0.832 86 V CB 1.543 33.180 31.823 -0.311 0.000 0.999 86 V HN 0.623 nan 8.190 nan 0.000 0.439 87 R N 4.701 124.833 120.500 -0.613 0.000 2.265 87 R HA 0.520 4.860 4.340 -0.000 0.000 0.319 87 R C -1.631 174.328 176.300 -0.567 0.000 1.006 87 R CA -0.348 55.445 56.100 -0.512 0.000 0.880 87 R CB 0.916 31.039 30.300 -0.295 0.000 1.077 87 R HN 0.504 nan 8.270 nan 0.000 0.454 88 F N 3.886 123.790 119.950 -0.077 0.000 2.444 88 F HA 0.242 4.769 4.527 -0.001 0.000 0.342 88 F C 0.627 176.411 175.800 -0.027 0.000 1.121 88 F CA -0.960 56.986 58.000 -0.089 0.000 0.997 88 F CB 1.124 40.069 39.000 -0.092 0.000 1.130 88 F HN 0.648 nan 8.300 nan 0.000 0.454 89 H N 0.587 119.774 119.070 0.195 0.000 2.546 89 H HA 0.677 5.233 4.556 -0.001 0.000 0.365 89 H C 0.360 175.797 175.328 0.182 0.000 1.220 89 H CA -0.895 55.247 56.048 0.156 0.000 1.386 89 H CB 0.398 30.224 29.762 0.107 0.000 1.510 89 H HN 0.702 nan 8.280 nan 0.000 0.591 90 G N -0.361 108.687 108.800 0.415 0.000 2.634 90 G HA2 0.099 4.059 3.960 -0.000 0.000 0.255 90 G HA3 0.099 4.059 3.960 -0.000 0.000 0.255 90 G C -1.071 174.090 174.900 0.434 0.000 1.205 90 G CA -0.754 44.563 45.100 0.362 0.000 0.884 90 G HN 0.759 nan 8.290 nan 0.000 0.549 91 Y N 0.728 121.144 120.300 0.194 0.000 2.677 91 Y HA -0.006 4.543 4.550 -0.000 0.000 0.335 91 Y C 1.322 177.323 175.900 0.169 0.000 1.162 91 Y CA 0.934 59.134 58.100 0.166 0.000 1.483 91 Y CB 0.100 38.614 38.460 0.091 0.000 1.209 91 Y HN 0.803 nan 8.280 nan 0.000 0.528 92 N N 2.893 121.505 118.700 -0.147 0.000 2.693 92 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 92 N C -0.500 175.029 175.510 0.030 0.000 1.119 92 N CA 1.169 54.170 53.050 -0.082 0.000 0.717 92 N CB -1.123 37.394 38.487 0.050 0.000 1.071 92 N HN 0.719 nan 8.380 nan 0.000 0.555 93 A N -1.249 121.628 122.820 0.094 0.000 2.594 93 A HA 0.429 4.749 4.320 -0.000 0.000 0.287 93 A C 0.453 178.125 177.584 0.145 0.000 1.227 93 A CA 0.323 52.475 52.037 0.191 0.000 0.952 93 A CB 0.366 19.535 19.000 0.281 0.000 1.161 93 A HN 0.354 nan 8.150 nan 0.000 0.524 94 S N 0.225 115.827 115.700 -0.163 0.000 2.422 94 S HA 0.628 5.097 4.470 -0.000 0.000 0.308 94 S C -1.360 173.164 174.600 -0.128 0.000 1.097 94 S CA -0.218 57.841 58.200 -0.235 0.000 1.099 94 S CB 0.043 62.761 63.200 -0.804 0.000 0.976 94 S HN 0.289 nan 8.310 nan 0.000 0.471 95 Y N 3.024 123.296 120.300 -0.047 0.000 2.334 95 Y HA 0.298 4.848 4.550 -0.001 0.000 0.336 95 Y C 0.420 176.339 175.900 0.030 0.000 0.960 95 Y CA -0.837 57.267 58.100 0.008 0.000 1.164 95 Y CB 1.053 39.539 38.460 0.043 0.000 1.155 95 Y HN 0.693 nan 8.280 nan 0.000 0.478 96 D N 2.731 123.216 120.400 0.142 0.000 2.723 96 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 96 D C 1.331 177.746 176.300 0.193 0.000 1.138 96 D CA 1.711 55.803 54.000 0.152 0.000 0.676 96 D CB -1.065 39.820 40.800 0.142 0.000 1.069 96 D HN 1.083 nan 8.370 nan 0.000 0.430 97 G N -0.978 107.911 108.800 0.147 0.000 2.212 97 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.267 97 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.267 97 G C 1.170 176.180 174.900 0.183 0.000 1.002 97 G CA 1.063 46.271 45.100 0.180 0.000 0.729 97 G HN 1.645 nan 8.290 nan 0.000 0.517 98 G N -0.754 108.113 108.800 0.112 0.000 2.283 98 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 98 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 98 G C 1.183 176.086 174.900 0.004 0.000 1.029 98 G CA 0.937 46.090 45.100 0.089 0.000 0.840 98 G HN 1.578 nan 8.290 nan 0.000 0.505 99 I N -0.625 119.851 120.570 -0.157 0.000 2.208 99 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 99 I C 2.569 178.452 176.117 -0.390 0.000 1.097 99 I CA 2.005 63.036 61.300 -0.448 0.000 1.363 99 I CB -0.101 37.363 38.000 -0.893 0.000 1.051 99 I HN 0.449 nan 8.210 nan 0.000 0.413 100 H N 0.577 119.621 119.070 -0.044 0.000 2.387 100 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 100 H C 1.688 176.980 175.328 -0.060 0.000 1.099 100 H CA 1.712 57.756 56.048 -0.008 0.000 1.315 100 H CB -0.511 29.294 29.762 0.072 0.000 1.380 100 H HN 0.489 nan 8.280 nan 0.000 0.513 101 D N 0.461 120.905 120.400 0.073 0.000 2.194 101 D HA -0.068 4.571 4.640 -0.000 0.000 0.204 101 D C 2.254 178.618 176.300 0.106 0.000 0.964 101 D CA 0.197 54.222 54.000 0.043 0.000 0.846 101 D CB 0.213 41.068 40.800 0.091 0.000 0.962 101 D HN 0.223 nan 8.370 nan 0.000 0.490 102 I N 1.067 121.695 120.570 0.096 0.000 2.202 102 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 102 I C 2.630 178.785 176.117 0.063 0.000 1.091 102 I CA 0.635 62.020 61.300 0.142 0.000 1.368 102 I CB -1.273 36.768 38.000 0.067 0.000 1.058 102 I HN -0.107 nan 8.210 nan 0.000 0.410 103 V N 1.692 121.528 119.914 -0.130 0.000 2.332 103 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 103 V C 2.265 178.332 176.094 -0.044 0.000 1.055 103 V CA 1.791 63.971 62.300 -0.200 0.000 1.038 103 V CB -0.876 30.624 31.823 -0.538 0.000 0.651 103 V HN 0.408 nan 8.190 nan 0.000 0.450 104 N N -1.070 117.612 118.700 -0.030 0.000 2.223 104 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 104 N C 1.507 177.056 175.510 0.066 0.000 1.016 104 N CA 1.330 54.372 53.050 -0.014 0.000 0.863 104 N CB -0.378 38.038 38.487 -0.118 0.000 0.983 104 N HN 0.647 nan 8.380 nan 0.000 0.429 105 W N 1.317 122.669 121.300 0.087 0.000 2.436 105 W HA 0.049 4.709 4.660 -0.000 0.000 0.284 105 W C 2.361 179.010 176.519 0.217 0.000 1.225 105 W CA 0.875 58.302 57.345 0.136 0.000 1.271 105 W CB -0.133 29.356 29.460 0.049 0.000 1.114 105 W HN 0.028 nan 8.180 nan 0.000 0.559 106 A N -0.075 122.931 122.820 0.309 0.000 1.930 106 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 106 A C 1.871 179.517 177.584 0.104 0.000 1.175 106 A CA 1.115 53.245 52.037 0.154 0.000 0.627 106 A CB -0.888 18.122 19.000 0.017 0.000 0.815 106 A HN 0.291 nan 8.150 nan 0.000 0.443 107 L N -1.311 119.975 121.223 0.104 0.000 2.201 107 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 107 L C 2.200 179.079 176.870 0.016 0.000 1.105 107 L CA 0.886 55.746 54.840 0.033 0.000 0.775 107 L CB -0.543 41.521 42.059 0.009 0.000 0.913 107 L HN 0.501 nan 8.230 nan 0.000 0.440 108 H N -0.394 118.723 119.070 0.079 0.000 2.555 108 H HA 0.024 4.579 4.556 -0.001 0.000 0.269 108 H C 1.526 176.834 175.328 -0.034 0.000 0.988 108 H CA 0.879 56.990 56.048 0.106 0.000 1.178 108 H CB 0.554 30.502 29.762 0.309 0.000 1.373 108 H HN 0.497 nan 8.280 nan 0.000 0.588 109 G N 0.048 108.856 108.800 0.012 0.000 2.168 109 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.197 109 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.197 109 G C -0.660 174.088 174.900 -0.252 0.000 0.997 109 G CA -0.473 44.515 45.100 -0.187 0.000 0.658 109 G HN 0.275 nan 8.290 nan 0.000 0.513 110 Y N 0.902 121.292 120.300 0.149 0.000 2.352 110 Y HA 0.681 5.230 4.550 -0.001 0.000 0.339 110 Y C 0.679 176.620 175.900 0.069 0.000 0.992 110 Y CA -0.542 57.634 58.100 0.127 0.000 1.100 110 Y CB 1.863 40.416 38.460 0.155 0.000 1.192 110 Y HN 0.416 nan 8.280 nan 0.000 0.458 111 A N 2.990 125.941 122.820 0.217 0.000 2.438 111 A HA 0.463 4.783 4.320 -0.000 0.000 0.280 111 A C -0.113 177.622 177.584 0.252 0.000 1.160 111 A CA -0.081 52.040 52.037 0.141 0.000 0.821 111 A CB -0.506 18.665 19.000 0.284 0.000 1.101 111 A HN 0.705 nan 8.150 nan 0.000 0.515 112 T N 2.948 117.612 114.554 0.184 0.000 2.807 112 T HA 0.530 4.879 4.350 -0.000 0.000 0.279 112 T C -0.979 173.971 174.700 0.417 0.000 0.993 112 T CA -0.104 62.136 62.100 0.233 0.000 0.970 112 T CB 0.772 69.742 68.868 0.170 0.000 0.950 112 T HN 0.488 nan 8.240 nan 0.000 0.441 113 F N 2.322 122.402 119.950 0.216 0.000 2.477 113 F HA 0.661 5.189 4.527 0.001 0.000 0.335 113 F C 0.136 175.960 175.800 0.040 0.000 1.130 113 F CA -1.208 56.930 58.000 0.230 0.000 0.948 113 F CB 1.247 40.357 39.000 0.185 0.000 1.154 113 F HN 0.626 nan 8.300 nan 0.000 0.439 114 G N 7.583 116.054 108.800 -0.548 0.000 2.741 114 G HA2 0.317 4.277 3.960 -0.000 0.000 0.336 114 G HA3 0.317 4.277 3.960 -0.000 0.000 0.336 114 G C -0.399 173.968 174.900 -0.888 0.000 1.022 114 G CA -0.719 44.053 45.100 -0.548 0.000 1.193 114 G HN 0.798 nan 8.290 nan 0.000 0.455 115 M N 3.173 122.130 119.600 -1.072 0.000 2.269 115 M HA 0.225 4.705 4.480 -0.000 0.000 0.350 115 M C -0.398 175.827 176.300 -0.127 0.000 1.429 115 M CA 0.056 54.980 55.300 -0.627 0.000 1.063 115 M CB 0.341 32.896 32.600 -0.076 0.000 1.841 115 M HN 0.195 nan 8.290 nan 0.000 0.455 116 L N 6.092 127.295 121.223 -0.033 0.000 2.290 116 L HA 0.323 4.663 4.340 -0.000 0.000 0.284 116 L C -0.457 176.482 176.870 0.114 0.000 1.078 116 L CA -0.928 53.983 54.840 0.119 0.000 0.815 116 L CB 1.114 43.179 42.059 0.009 0.000 1.162 116 L HN 0.455 nan 8.230 nan 0.000 0.435 117 V N 4.153 124.184 119.914 0.194 0.000 2.508 117 V HA 0.120 4.240 4.120 -0.000 0.000 0.281 117 V C 0.779 176.856 176.094 -0.027 0.000 1.041 117 V CA -0.674 61.634 62.300 0.014 0.000 1.016 117 V CB 0.574 32.322 31.823 -0.125 0.000 0.984 117 V HN 0.721 nan 8.190 nan 0.000 0.478 118 R N 4.224 124.688 120.500 -0.060 0.000 3.491 118 R HA -0.072 4.268 4.340 -0.000 0.000 0.269 118 R C 1.473 177.765 176.300 -0.014 0.000 0.661 118 R CA 0.936 57.017 56.100 -0.033 0.000 1.041 118 R CB -0.849 29.411 30.300 -0.067 0.000 0.934 118 R HN 1.245 nan 8.270 nan 0.000 0.360 119 G N 1.976 110.786 108.800 0.017 0.000 2.212 119 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.266 119 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.266 119 G C 0.711 175.616 174.900 0.008 0.000 0.978 119 G CA 0.732 45.889 45.100 0.095 0.000 0.632 119 G HN 0.626 nan 8.290 nan 0.000 0.537 120 Q N -0.736 118.913 119.800 -0.251 0.000 2.010 120 Q HA 0.348 4.688 4.340 -0.000 0.000 0.215 120 Q C 2.770 178.667 176.000 -0.171 0.000 0.984 120 Q CA 0.603 56.191 55.803 -0.358 0.000 0.853 120 Q CB -0.370 28.064 28.738 -0.507 0.000 0.922 120 Q HN 0.427 nan 8.270 nan 0.000 0.478 121 G N -0.404 108.294 108.800 -0.170 0.000 2.572 121 G HA2 0.294 4.254 3.960 -0.000 0.000 0.216 121 G HA3 0.294 4.254 3.960 -0.000 0.000 0.216 121 G C 0.406 175.244 174.900 -0.103 0.000 1.133 121 G CA 0.713 45.676 45.100 -0.228 0.000 0.791 121 G HN 0.520 nan 8.290 nan 0.000 0.538 122 G N -1.913 106.855 108.800 -0.053 0.000 2.368 122 G HA2 0.482 4.442 3.960 -0.000 0.000 0.269 122 G HA3 0.482 4.442 3.960 -0.000 0.000 0.269 122 G C -0.559 174.324 174.900 -0.028 0.000 1.291 122 G CA 0.220 45.293 45.100 -0.044 0.000 0.903 122 G HN 1.101 nan 8.290 nan 0.000 0.483 123 S N -1.083 114.593 115.700 -0.040 0.000 3.223 123 S HA -0.096 4.374 4.470 -0.000 0.000 0.856 123 S C -0.100 174.489 174.600 -0.018 0.000 1.079 123 S CA 0.819 58.993 58.200 -0.043 0.000 1.166 123 S CB -0.295 62.878 63.200 -0.044 0.000 0.818 123 S HN 1.115 nan 8.310 nan 0.000 0.256 124 E N 0.713 120.899 120.200 -0.023 0.000 2.331 124 E HA 0.349 4.699 4.350 -0.000 0.000 0.272 124 E C -0.802 175.806 176.600 0.013 0.000 1.036 124 E CA -0.497 55.904 56.400 0.001 0.000 0.864 124 E CB 0.721 30.418 29.700 -0.005 0.000 1.035 124 E HN 0.465 nan 8.360 nan 0.000 0.408 125 D N 2.620 123.044 120.400 0.040 0.000 2.469 125 D HA 0.087 4.726 4.640 -0.000 0.000 0.251 125 D C 0.374 176.701 176.300 0.046 0.000 1.173 125 D CA -0.415 53.617 54.000 0.054 0.000 0.882 125 D CB 1.303 42.170 40.800 0.113 0.000 1.129 125 D HN 0.458 nan 8.370 nan 0.000 0.549 126 T N -0.384 114.184 114.554 0.023 0.000 3.100 126 T HA 0.053 4.403 4.350 -0.000 0.000 0.253 126 T C 0.915 175.618 174.700 0.005 0.000 1.118 126 T CA -0.160 61.944 62.100 0.008 0.000 1.058 126 T CB -0.269 68.592 68.868 -0.013 0.000 0.953 126 T HN 0.281 nan 8.240 nan 0.000 0.515 127 S N 1.608 117.323 115.700 0.025 0.000 2.531 127 S HA 0.447 4.917 4.470 -0.000 0.000 0.279 127 S C 0.236 174.860 174.600 0.041 0.000 1.305 127 S CA -0.906 57.315 58.200 0.036 0.000 1.058 127 S CB 0.683 63.929 63.200 0.077 0.000 0.899 127 S HN 0.212 nan 8.310 nan 0.000 0.493 128 V N 3.241 123.175 119.914 0.033 0.000 3.051 128 V HA 0.204 4.323 4.120 -0.000 0.000 0.306 128 V C 0.895 177.014 176.094 0.041 0.000 1.083 128 V CA -0.395 61.926 62.300 0.035 0.000 1.104 128 V CB 1.084 32.924 31.823 0.028 0.000 1.027 128 V HN 1.016 nan 8.190 nan 0.000 0.483 129 T N 5.494 120.077 114.554 0.048 0.000 2.738 129 T HA 0.272 4.622 4.350 -0.000 0.000 0.298 129 T C -1.529 173.212 174.700 0.067 0.000 0.962 129 T CA -0.610 61.526 62.100 0.061 0.000 0.972 129 T CB 1.284 70.215 68.868 0.104 0.000 0.928 129 T HN 0.626 nan 8.240 nan 0.000 0.474 130 P HA 0.165 nan 4.420 nan 0.000 0.219 130 P C 0.787 178.134 177.300 0.078 0.000 1.150 130 P CA 0.493 63.632 63.100 0.065 0.000 0.814 130 P CB 0.303 32.039 31.700 0.061 0.000 0.787 131 G N -2.206 106.661 108.800 0.111 0.000 2.561 131 G HA2 0.493 4.452 3.960 -0.000 0.000 0.310 131 G HA3 0.493 4.452 3.960 -0.000 0.000 0.310 131 G C -0.793 174.207 174.900 0.167 0.000 1.292 131 G CA -0.225 44.945 45.100 0.116 0.000 0.811 131 G HN 0.134 nan 8.290 nan 0.000 0.482 132 G N -1.196 107.682 108.800 0.130 0.000 2.544 132 G HA2 0.584 4.543 3.960 -0.000 0.000 0.242 132 G HA3 0.584 4.543 3.960 -0.000 0.000 0.242 132 G C -0.200 174.865 174.900 0.275 0.000 1.247 132 G CA 0.671 45.834 45.100 0.105 0.000 0.840 132 G HN 1.411 nan 8.290 nan 0.000 0.578 133 H N -1.897 117.256 119.070 0.138 0.000 2.960 133 H HA 0.720 5.276 4.556 -0.000 0.000 0.323 133 H C -0.157 175.253 175.328 0.136 0.000 1.326 133 H CA -0.625 55.565 56.048 0.237 0.000 1.124 133 H CB 0.904 30.703 29.762 0.062 0.000 1.853 133 H HN 0.726 nan 8.280 nan 0.000 0.536 134 A N 1.256 124.239 122.820 0.272 0.000 2.351 134 A HA 0.360 4.680 4.320 -0.000 0.000 0.257 134 A C 0.160 177.764 177.584 0.033 0.000 1.087 134 A CA -0.742 51.351 52.037 0.094 0.000 0.798 134 A CB 0.048 19.123 19.000 0.125 0.000 1.033 134 A HN 0.834 nan 8.150 nan 0.000 0.488 135 L N 1.827 123.017 121.223 -0.056 0.000 2.678 135 L HA 0.328 4.667 4.340 -0.000 0.000 0.285 135 L C 0.840 177.676 176.870 -0.056 0.000 1.233 135 L CA 1.650 56.431 54.840 -0.098 0.000 0.920 135 L CB -0.335 41.674 42.059 -0.084 0.000 1.176 135 L HN 1.500 nan 8.230 nan 0.000 0.495 136 G N 4.044 112.735 108.800 -0.181 0.000 2.422 136 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.607 136 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.607 136 G C -0.296 174.413 174.900 -0.318 0.000 1.270 136 G CA -0.105 44.845 45.100 -0.250 0.000 0.992 136 G HN 0.691 nan 8.290 nan 0.000 0.499 137 W N -0.217 121.047 121.300 -0.059 0.000 2.996 137 W HA 0.141 4.801 4.660 -0.000 0.000 0.270 137 W C 2.427 178.739 176.519 -0.344 0.000 1.280 137 W CA 0.591 57.653 57.345 -0.472 0.000 1.549 137 W CB -0.298 28.564 29.460 -0.996 0.000 1.079 137 W HN 0.366 nan 8.180 nan 0.000 0.629 138 M N 0.357 120.093 119.600 0.226 0.000 2.195 138 M HA -0.121 4.358 4.480 -0.000 0.000 0.260 138 M C 1.675 178.052 176.300 0.129 0.000 1.066 138 M CA 1.952 57.388 55.300 0.228 0.000 1.089 138 M CB -2.014 30.707 32.600 0.201 0.000 1.377 138 M HN -0.043 nan 8.290 nan 0.000 0.411 139 T N -3.639 110.892 114.554 -0.038 0.000 3.129 139 T HA 0.173 4.523 4.350 -0.000 0.000 0.267 139 T C 0.517 175.045 174.700 -0.286 0.000 1.018 139 T CA -0.465 61.516 62.100 -0.200 0.000 0.903 139 T CB 0.252 68.855 68.868 -0.441 0.000 1.067 139 T HN 0.241 nan 8.240 nan 0.000 0.549 140 K N 1.797 121.929 120.400 -0.447 0.000 2.402 140 K HA 0.366 4.685 4.320 -0.000 0.000 0.285 140 K C 1.252 177.708 176.600 -0.240 0.000 1.054 140 K CA 0.845 56.720 56.287 -0.686 0.000 1.001 140 K CB -0.522 31.581 32.500 -0.662 0.000 0.946 140 K HN 0.415 nan 8.250 nan 0.000 0.473 141 G N 4.565 113.284 108.800 -0.136 0.000 2.179 141 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 141 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 141 G C 0.488 175.449 174.900 0.101 0.000 1.010 141 G CA 0.347 45.454 45.100 0.011 0.000 0.736 141 G HN 0.809 nan 8.290 nan 0.000 0.513 142 I N -0.298 120.282 120.570 0.016 0.000 2.850 142 I HA 0.035 4.205 4.170 -0.000 0.000 0.266 142 I C 2.124 178.155 176.117 -0.144 0.000 1.257 142 I CA 0.757 61.976 61.300 -0.135 0.000 1.465 142 I CB 0.025 37.762 38.000 -0.438 0.000 1.091 142 I HN 0.371 nan 8.210 nan 0.000 0.467 143 L N -0.479 120.725 121.223 -0.031 0.000 2.599 143 L HA 0.093 4.433 4.340 -0.000 0.000 0.230 143 L C 0.596 177.471 176.870 0.007 0.000 1.141 143 L CA 0.114 54.964 54.840 0.016 0.000 0.877 143 L CB -0.279 41.826 42.059 0.077 0.000 1.009 143 L HN 0.140 nan 8.230 nan 0.000 0.447 144 S N -0.491 115.207 115.700 -0.003 0.000 2.592 144 S HA 0.189 4.658 4.470 -0.000 0.000 0.275 144 S C 0.749 175.337 174.600 -0.020 0.000 1.169 144 S CA -0.893 57.297 58.200 -0.017 0.000 0.958 144 S CB 1.269 64.474 63.200 0.009 0.000 1.095 144 S HN 0.325 nan 8.310 nan 0.000 0.471 145 K N 2.573 122.880 120.400 -0.155 0.000 2.160 145 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 145 K C 0.404 177.014 176.600 0.015 0.000 1.047 145 K CA 1.800 57.935 56.287 -0.253 0.000 0.930 145 K CB -0.316 31.429 32.500 -1.259 0.000 0.720 145 K HN 0.475 nan 8.250 nan 0.000 0.450 146 D N 1.223 121.643 120.400 0.034 0.000 2.224 146 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 146 D C 1.712 178.121 176.300 0.182 0.000 0.965 146 D CA 1.866 55.967 54.000 0.169 0.000 0.852 146 D CB 0.074 40.943 40.800 0.117 0.000 0.947 146 D HN 0.592 nan 8.370 nan 0.000 0.494 147 T N -3.008 111.628 114.554 0.137 0.000 3.054 147 T HA 0.016 4.365 4.350 -0.000 0.000 0.255 147 T C 0.634 175.393 174.700 0.099 0.000 1.035 147 T CA -0.594 61.579 62.100 0.121 0.000 0.941 147 T CB -0.339 68.580 68.868 0.085 0.000 1.026 147 T HN -0.090 nan 8.240 nan 0.000 0.533 148 Y N 2.222 122.482 120.300 -0.067 0.000 2.610 148 Y HA 0.198 4.748 4.550 -0.000 0.000 0.332 148 Y C 1.395 177.149 175.900 -0.243 0.000 1.201 148 Y CA -1.867 56.109 58.100 -0.207 0.000 1.465 148 Y CB 0.261 38.486 38.460 -0.391 0.000 1.283 148 Y HN 0.194 nan 8.280 nan 0.000 0.563 149 Y N 4.798 124.412 120.300 -1.144 0.000 2.062 149 Y HA -0.389 4.161 4.550 -0.000 0.000 0.276 149 Y C 1.408 176.764 175.900 -0.906 0.000 1.189 149 Y CA 2.399 59.927 58.100 -0.954 0.000 1.130 149 Y CB -0.704 37.143 38.460 -1.022 0.000 0.959 149 Y HN 0.760 nan 8.280 nan 0.000 0.499 150 Y N 0.168 119.749 120.300 -1.198 0.000 2.616 150 Y HA -0.061 4.489 4.550 -0.001 0.000 0.296 150 Y C 2.607 178.105 175.900 -0.670 0.000 1.154 150 Y CA 1.123 58.669 58.100 -0.925 0.000 1.325 150 Y CB -0.526 37.464 38.460 -0.783 0.000 1.007 150 Y HN 0.146 nan 8.280 nan 0.000 0.542 151 R N 0.051 120.346 120.500 -0.341 0.000 2.070 151 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 151 R C 2.554 178.788 176.300 -0.109 0.000 1.138 151 R CA 1.581 57.757 56.100 0.126 0.000 0.936 151 R CB -0.856 29.500 30.300 0.093 0.000 0.839 151 R HN 0.387 nan 8.270 nan 0.000 0.429 152 G N 0.179 108.844 108.800 -0.224 0.000 2.440 152 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.218 152 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.218 152 G C 1.442 176.314 174.900 -0.048 0.000 1.154 152 G CA 1.018 46.074 45.100 -0.073 0.000 0.767 152 G HN 0.250 nan 8.290 nan 0.000 0.552 153 V N 0.053 119.853 119.914 -0.191 0.000 2.295 153 V HA -0.195 3.924 4.120 -0.000 0.000 0.246 153 V C 2.487 178.706 176.094 0.209 0.000 1.049 153 V CA 1.468 63.727 62.300 -0.067 0.000 1.024 153 V CB -0.744 30.973 31.823 -0.177 0.000 0.648 153 V HN 0.364 nan 8.190 nan 0.000 0.447 154 Y N 0.083 120.432 120.300 0.081 0.000 2.165 154 Y HA -0.146 4.404 4.550 -0.001 0.000 0.286 154 Y C 2.351 178.279 175.900 0.047 0.000 1.155 154 Y CA 0.773 58.912 58.100 0.065 0.000 1.164 154 Y CB -0.975 37.592 38.460 0.179 0.000 0.978 154 Y HN 0.177 nan 8.280 nan 0.000 0.513 155 L N -0.467 120.910 121.223 0.255 0.000 2.046 155 L HA -0.227 4.112 4.340 -0.000 0.000 0.208 155 L C 2.030 179.005 176.870 0.174 0.000 1.077 155 L CA 1.433 56.369 54.840 0.160 0.000 0.747 155 L CB -0.579 41.515 42.059 0.058 0.000 0.896 155 L HN 0.100 nan 8.230 nan 0.000 0.432 156 D N 0.406 120.927 120.400 0.202 0.000 2.149 156 D HA -0.178 4.461 4.640 -0.000 0.000 0.198 156 D C 2.209 178.710 176.300 0.334 0.000 0.990 156 D CA 1.557 55.730 54.000 0.287 0.000 0.839 156 D CB -0.045 40.891 40.800 0.226 0.000 0.948 156 D HN 0.331 nan 8.370 nan 0.000 0.460 157 A N 0.479 123.450 122.820 0.251 0.000 1.930 157 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 157 A C 2.513 180.220 177.584 0.205 0.000 1.175 157 A CA 0.894 53.110 52.037 0.298 0.000 0.627 157 A CB -0.594 18.371 19.000 -0.058 0.000 0.815 157 A HN 0.142 nan 8.150 nan 0.000 0.443 158 V N 0.104 120.078 119.914 0.100 0.000 2.358 158 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 158 V C 2.692 178.788 176.094 0.003 0.000 1.047 158 V CA 2.293 64.615 62.300 0.036 0.000 1.035 158 V CB -0.736 31.098 31.823 0.017 0.000 0.658 158 V HN 0.619 nan 8.190 nan 0.000 0.452 159 R N 1.185 121.701 120.500 0.027 0.000 2.096 159 R HA -0.075 4.264 4.340 -0.000 0.000 0.235 159 R C 2.127 178.218 176.300 -0.348 0.000 1.127 159 R CA 1.864 57.906 56.100 -0.097 0.000 0.968 159 R CB -1.090 29.246 30.300 0.059 0.000 0.861 159 R HN 0.441 nan 8.270 nan 0.000 0.440 160 A N 0.521 123.241 122.820 -0.168 0.000 1.908 160 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 160 A C 2.277 179.694 177.584 -0.279 0.000 1.181 160 A CA 1.687 53.581 52.037 -0.238 0.000 0.627 160 A CB -0.653 18.557 19.000 0.349 0.000 0.818 160 A HN 0.364 nan 8.150 nan 0.000 0.445 161 L N -0.708 120.436 121.223 -0.132 0.000 2.046 161 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 161 L C 2.562 179.286 176.870 -0.244 0.000 1.077 161 L CA 1.716 56.467 54.840 -0.148 0.000 0.747 161 L CB -0.627 41.397 42.059 -0.059 0.000 0.896 161 L HN 0.469 nan 8.230 nan 0.000 0.432 162 E N -0.453 119.597 120.200 -0.250 0.000 2.150 162 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 162 E C 2.285 178.658 176.600 -0.378 0.000 0.985 162 E CA 1.087 57.333 56.400 -0.257 0.000 0.814 162 E CB -0.073 29.507 29.700 -0.200 0.000 0.752 162 E HN 0.281 nan 8.360 nan 0.000 0.466 163 V N 1.573 121.165 119.914 -0.535 0.000 2.323 163 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 163 V C 2.200 177.608 176.094 -1.144 0.000 1.041 163 V CA 1.141 63.019 62.300 -0.704 0.000 1.025 163 V CB -0.282 31.049 31.823 -0.820 0.000 0.656 163 V HN 0.252 nan 8.190 nan 0.000 0.451 164 I N 0.365 120.292 120.570 -1.072 0.000 2.226 164 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 164 I C 2.576 178.226 176.117 -0.780 0.000 1.100 164 I CA 1.539 62.127 61.300 -1.187 0.000 1.374 164 I CB -1.493 36.198 38.000 -0.516 0.000 1.057 164 I HN 0.413 nan 8.210 nan 0.000 0.413 165 Q N 1.500 121.014 119.800 -0.477 0.000 2.152 165 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 165 Q C 2.147 177.999 176.000 -0.246 0.000 0.985 165 Q CA 2.448 58.082 55.803 -0.281 0.000 0.863 165 Q CB -0.219 28.392 28.738 -0.212 0.000 0.904 165 Q HN 0.626 nan 8.270 nan 0.000 0.422 166 S N -0.601 114.908 115.700 -0.318 0.000 2.522 166 S HA 0.043 4.513 4.470 -0.000 0.000 0.227 166 S C 0.456 175.090 174.600 0.057 0.000 0.986 166 S CA -0.457 57.659 58.200 -0.140 0.000 0.929 166 S CB -0.294 62.832 63.200 -0.123 0.000 0.769 166 S HN 0.133 nan 8.310 nan 0.000 0.529 167 F N 3.688 123.569 119.950 -0.116 0.000 2.538 167 F HA 0.311 4.837 4.527 -0.002 0.000 0.371 167 F C -0.931 174.845 175.800 -0.040 0.000 1.087 167 F CA -3.023 54.925 58.000 -0.086 0.000 1.250 167 F CB -0.059 38.892 39.000 -0.081 0.000 1.110 167 F HN 0.069 nan 8.300 nan 0.000 0.570 168 P HA -0.200 nan 4.420 nan 0.000 0.218 168 P C 0.884 178.230 177.300 0.077 0.000 1.149 168 P CA 1.507 64.649 63.100 0.071 0.000 0.817 168 P CB 0.026 31.743 31.700 0.029 0.000 0.785 169 E N 0.136 120.414 120.200 0.130 0.000 2.502 169 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 169 E C -0.087 176.636 176.600 0.204 0.000 1.062 169 E CA 0.074 56.563 56.400 0.148 0.000 0.867 169 E CB -0.034 29.800 29.700 0.223 0.000 0.888 169 E HN 0.043 nan 8.360 nan 0.000 0.510 170 V N 2.201 122.237 119.914 0.204 0.000 2.483 170 V HA 0.095 4.215 4.120 -0.000 0.000 0.295 170 V C -0.259 175.875 176.094 0.067 0.000 1.035 170 V CA -0.814 61.594 62.300 0.181 0.000 0.896 170 V CB 1.604 33.539 31.823 0.187 0.000 0.986 170 V HN 0.110 nan 8.190 nan 0.000 0.447 171 D N 4.280 124.716 120.400 0.060 0.000 2.393 171 D HA 0.061 4.700 4.640 -0.000 0.000 0.232 171 D C 1.359 177.647 176.300 -0.021 0.000 1.192 171 D CA -0.337 53.667 54.000 0.007 0.000 0.882 171 D CB 1.169 41.994 40.800 0.041 0.000 1.038 171 D HN 0.703 nan 8.370 nan 0.000 0.499 172 E N 3.203 123.330 120.200 -0.121 0.000 2.396 172 E HA -0.240 4.110 4.350 -0.000 0.000 0.200 172 E C 0.286 176.835 176.600 -0.085 0.000 1.023 172 E CA 1.242 57.551 56.400 -0.151 0.000 0.857 172 E CB -0.586 28.974 29.700 -0.233 0.000 0.775 172 E HN 0.716 nan 8.360 nan 0.000 0.525 173 H N -0.039 119.034 119.070 0.005 0.000 2.551 173 H HA 0.322 4.878 4.556 0.000 0.000 0.271 173 H C 0.323 175.662 175.328 0.017 0.000 0.984 173 H CA -0.184 55.867 56.048 0.004 0.000 1.164 173 H CB 0.510 30.273 29.762 0.003 0.000 1.437 173 H HN -0.065 nan 8.280 nan 0.000 0.550 174 R N 1.295 121.877 120.500 0.136 0.000 2.738 174 R HA 0.320 4.660 4.340 -0.000 0.000 0.280 174 R C -1.191 175.172 176.300 0.106 0.000 1.456 174 R CA -0.138 56.032 56.100 0.117 0.000 1.612 174 R CB 0.847 31.222 30.300 0.125 0.000 1.286 174 R HN 0.126 nan 8.270 nan 0.000 0.660 175 I N 0.343 120.954 120.570 0.069 0.000 2.433 175 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 175 I C 0.465 176.588 176.117 0.009 0.000 1.001 175 I CA -0.802 60.521 61.300 0.039 0.000 1.119 175 I CB 2.213 40.220 38.000 0.010 0.000 1.289 175 I HN 0.294 nan 8.210 nan 0.000 0.438 176 G N 4.639 113.419 108.800 -0.032 0.000 2.481 176 G HA2 0.691 4.651 3.960 -0.000 0.000 0.315 176 G HA3 0.691 4.651 3.960 -0.000 0.000 0.315 176 G C -1.031 173.811 174.900 -0.096 0.000 1.231 176 G CA -0.529 44.533 45.100 -0.064 0.000 0.968 176 G HN 0.478 nan 8.290 nan 0.000 0.482 177 V N -0.583 119.300 119.914 -0.051 0.000 2.540 177 V HA 0.870 4.990 4.120 -0.000 0.000 0.302 177 V C -0.148 175.933 176.094 -0.023 0.000 1.035 177 V CA -0.965 61.328 62.300 -0.012 0.000 0.873 177 V CB 0.781 32.696 31.823 0.152 0.000 0.992 177 V HN 0.999 nan 8.190 nan 0.000 0.428 178 I N 1.090 121.621 120.570 -0.065 0.000 3.095 178 I HA 1.121 5.291 4.170 -0.000 0.000 0.310 178 I C -0.063 176.078 176.117 0.041 0.000 1.196 178 I CA -0.720 60.541 61.300 -0.064 0.000 0.985 178 I CB 2.395 40.252 38.000 -0.239 0.000 1.250 178 I HN 1.181 nan 8.210 nan 0.000 0.446 179 G N 0.994 109.824 108.800 0.050 0.000 2.340 179 G HA2 0.530 4.490 3.960 -0.000 0.000 0.298 179 G HA3 0.530 4.490 3.960 -0.000 0.000 0.298 179 G C -1.517 173.392 174.900 0.015 0.000 1.498 179 G CA -0.233 44.924 45.100 0.095 0.000 0.847 179 G HN 1.074 nan 8.290 nan 0.000 0.594 180 G N -0.692 108.117 108.800 0.015 0.000 2.452 180 G HA2 0.728 4.688 3.960 -0.000 0.000 0.324 180 G HA3 0.728 4.688 3.960 -0.000 0.000 0.324 180 G C 0.478 175.405 174.900 0.044 0.000 1.214 180 G CA 1.074 46.090 45.100 -0.140 0.000 0.947 180 G HN 2.075 nan 8.290 nan 0.000 0.478 181 S N 0.296 116.052 115.700 0.094 0.000 4.140 181 S HA -0.382 4.088 4.470 -0.000 0.000 0.618 181 S C 2.046 176.802 174.600 0.260 0.000 1.896 181 S CA 2.004 60.400 58.200 0.327 0.000 4.240 181 S CB -1.575 61.891 63.200 0.443 0.000 0.208 181 S HN 1.152 nan 8.310 nan 0.000 0.487 182 Q N 1.085 121.040 119.800 0.259 0.000 2.112 182 Q HA -0.094 4.246 4.340 -0.000 0.000 0.206 182 Q C 2.132 178.230 176.000 0.164 0.000 0.987 182 Q CA 2.412 58.402 55.803 0.311 0.000 0.858 182 Q CB -1.154 27.814 28.738 0.383 0.000 0.905 182 Q HN 0.807 nan 8.270 nan 0.000 0.420 183 G N -0.259 108.630 108.800 0.148 0.000 2.422 183 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 183 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 183 G C 1.313 176.260 174.900 0.079 0.000 1.146 183 G CA 0.638 45.819 45.100 0.134 0.000 0.769 183 G HN 0.537 nan 8.290 nan 0.000 0.547 184 G N 0.930 109.759 108.800 0.048 0.000 2.408 184 G HA2 0.099 4.059 3.960 -0.000 0.000 0.217 184 G HA3 0.099 4.059 3.960 -0.000 0.000 0.217 184 G C 2.001 176.876 174.900 -0.043 0.000 1.150 184 G CA 1.398 46.494 45.100 -0.006 0.000 0.776 184 G HN 0.604 nan 8.290 nan 0.000 0.542 185 A N 0.668 123.473 122.820 -0.025 0.000 1.898 185 A HA 0.135 4.454 4.320 -0.000 0.000 0.216 185 A C 2.402 179.822 177.584 -0.274 0.000 1.181 185 A CA 1.080 53.061 52.037 -0.093 0.000 0.620 185 A CB -0.357 18.633 19.000 -0.017 0.000 0.819 185 A HN 0.343 nan 8.150 nan 0.000 0.442 186 L N -0.810 120.208 121.223 -0.342 0.000 2.083 186 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 186 L C 3.096 179.541 176.870 -0.709 0.000 1.083 186 L CA 0.997 55.412 54.840 -0.709 0.000 0.752 186 L CB -0.697 40.704 42.059 -1.098 0.000 0.899 186 L HN 0.450 nan 8.230 nan 0.000 0.433 187 A N 0.662 123.273 122.820 -0.349 0.000 1.877 187 A HA -0.195 4.124 4.320 -0.000 0.000 0.216 187 A C 2.216 179.726 177.584 -0.124 0.000 1.186 187 A CA 1.625 53.627 52.037 -0.060 0.000 0.620 187 A CB -0.656 18.391 19.000 0.079 0.000 0.822 187 A HN 0.331 nan 8.150 nan 0.000 0.443 188 I N -0.339 120.139 120.570 -0.154 0.000 2.226 188 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 188 I C 2.960 178.952 176.117 -0.209 0.000 1.100 188 I CA 1.081 62.296 61.300 -0.143 0.000 1.374 188 I CB -0.337 37.591 38.000 -0.121 0.000 1.057 188 I HN 0.369 nan 8.210 nan 0.000 0.413 189 A N 0.649 123.250 122.820 -0.365 0.000 1.933 189 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 189 A C 2.523 179.866 177.584 -0.402 0.000 1.175 189 A CA 1.731 53.458 52.037 -0.515 0.000 0.628 189 A CB -0.713 17.625 19.000 -1.104 0.000 0.814 189 A HN 0.433 nan 8.150 nan 0.000 0.444 190 A N -0.140 122.476 122.820 -0.340 0.000 1.898 190 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 190 A C 2.452 179.973 177.584 -0.106 0.000 1.181 190 A CA 1.884 53.807 52.037 -0.190 0.000 0.620 190 A CB -0.927 18.027 19.000 -0.078 0.000 0.819 190 A HN 1.045 nan 8.150 nan 0.000 0.442 191 A N -0.499 122.270 122.820 -0.084 0.000 2.067 191 A HA 0.290 4.610 4.320 -0.000 0.000 0.219 191 A C 2.317 179.885 177.584 -0.026 0.000 1.158 191 A CA 1.657 53.669 52.037 -0.042 0.000 0.661 191 A CB -0.641 18.343 19.000 -0.026 0.000 0.801 191 A HN 0.936 nan 8.150 nan 0.000 0.452 192 A N -0.642 122.158 122.820 -0.034 0.000 1.970 192 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 192 A C 1.891 179.534 177.584 0.099 0.000 1.170 192 A CA 1.034 53.123 52.037 0.087 0.000 0.645 192 A CB -0.282 18.759 19.000 0.069 0.000 0.816 192 A HN 0.434 nan 8.150 nan 0.000 0.447 193 L N -1.066 120.128 121.223 -0.049 0.000 2.554 193 L HA 0.181 4.520 4.340 -0.000 0.000 0.225 193 L C 0.810 177.620 176.870 -0.101 0.000 1.104 193 L CA 0.351 55.130 54.840 -0.102 0.000 0.866 193 L CB 0.395 42.346 42.059 -0.179 0.000 1.047 193 L HN 0.330 nan 8.230 nan 0.000 0.468 194 S N -0.492 115.161 115.700 -0.079 0.000 2.540 194 S HA 0.227 4.697 4.470 -0.000 0.000 0.275 194 S C -0.265 174.302 174.600 -0.054 0.000 1.123 194 S CA -0.727 57.433 58.200 -0.068 0.000 0.907 194 S CB 1.469 64.637 63.200 -0.054 0.000 1.081 194 S HN 0.279 nan 8.310 nan 0.000 0.476 195 D N 3.894 124.262 120.400 -0.053 0.000 2.328 195 D HA 0.094 4.733 4.640 -0.000 0.000 0.221 195 D C 1.379 177.667 176.300 -0.021 0.000 1.072 195 D CA 0.037 54.014 54.000 -0.038 0.000 0.850 195 D CB -0.294 40.480 40.800 -0.043 0.000 0.922 195 D HN 0.572 nan 8.370 nan 0.000 0.516 196 I N 0.075 120.630 120.570 -0.026 0.000 2.179 196 I HA -0.061 4.109 4.170 -0.000 0.000 0.242 196 I C -1.173 174.941 176.117 -0.004 0.000 1.088 196 I CA 0.341 61.630 61.300 -0.018 0.000 1.357 196 I CB -1.332 36.642 38.000 -0.044 0.000 1.051 196 I HN -0.035 nan 8.210 nan 0.000 0.409 197 P HA -0.018 nan 4.420 nan 0.000 0.271 197 P C 0.280 177.581 177.300 0.002 0.000 1.216 197 P CA 0.393 63.493 63.100 0.001 0.000 0.776 197 P CB 0.686 32.389 31.700 0.005 0.000 0.881 198 K N 2.099 122.501 120.400 0.004 0.000 2.242 198 K HA 0.114 4.434 4.320 -0.000 0.000 0.200 198 K C 0.262 176.834 176.600 -0.047 0.000 1.050 198 K CA 0.664 56.945 56.287 -0.010 0.000 0.981 198 K CB 0.350 32.856 32.500 0.009 0.000 0.795 198 K HN 0.394 nan 8.250 nan 0.000 0.477 199 V N -2.064 117.832 119.914 -0.029 0.000 3.188 199 V HA 0.622 4.742 4.120 -0.000 0.000 0.305 199 V C -1.136 175.003 176.094 0.074 0.000 1.232 199 V CA -1.020 61.279 62.300 -0.002 0.000 1.043 199 V CB 2.095 33.874 31.823 -0.073 0.000 1.068 199 V HN -0.238 nan 8.190 nan 0.000 0.439 200 V N 1.656 121.645 119.914 0.124 0.000 2.709 200 V HA 0.744 4.864 4.120 -0.000 0.000 0.308 200 V C -0.783 175.302 176.094 -0.016 0.000 1.062 200 V CA -0.475 61.854 62.300 0.047 0.000 0.901 200 V CB 2.139 33.967 31.823 0.008 0.000 1.003 200 V HN 0.887 nan 8.190 nan 0.000 0.425 201 V N 3.187 123.074 119.914 -0.045 0.000 2.525 201 V HA 0.849 4.969 4.120 -0.000 0.000 0.299 201 V C -0.070 176.003 176.094 -0.035 0.000 1.034 201 V CA -0.463 61.779 62.300 -0.097 0.000 0.863 201 V CB 1.712 33.480 31.823 -0.093 0.000 0.999 201 V HN 1.015 nan 8.190 nan 0.000 0.423 202 A N 3.241 126.035 122.820 -0.044 0.000 2.375 202 A HA 0.740 5.059 4.320 -0.000 0.000 0.291 202 A C -0.884 176.586 177.584 -0.191 0.000 1.160 202 A CA -0.658 51.332 52.037 -0.080 0.000 0.747 202 A CB 0.631 19.590 19.000 -0.068 0.000 1.170 202 A HN 0.806 nan 8.150 nan 0.000 0.458 203 D N 2.397 122.607 120.400 -0.316 0.000 2.343 203 D HA 0.377 5.017 4.640 -0.000 0.000 0.255 203 D C -0.130 175.646 176.300 -0.873 0.000 1.187 203 D CA 0.466 54.003 54.000 -0.772 0.000 0.875 203 D CB -0.065 40.098 40.800 -1.062 0.000 1.136 203 D HN 0.594 nan 8.370 nan 0.000 0.469 204 Y N -0.146 120.069 120.300 -0.142 0.000 3.003 204 Y HA -0.207 4.342 4.550 -0.000 0.000 0.211 204 Y C -2.223 173.730 175.900 0.089 0.000 1.192 204 Y CA -1.269 56.823 58.100 -0.014 0.000 0.795 204 Y CB -2.181 36.303 38.460 0.040 0.000 1.172 204 Y HN 0.290 nan 8.280 nan 0.000 0.420 205 P HA -0.032 nan 4.420 nan 0.000 0.266 205 P C 0.048 177.514 177.300 0.276 0.000 1.195 205 P CA 0.351 63.542 63.100 0.152 0.000 0.768 205 P CB 1.064 32.794 31.700 0.050 0.000 0.838 206 Y N 4.174 124.534 120.300 0.100 0.000 2.534 206 Y HA 0.288 4.837 4.550 -0.001 0.000 0.338 206 Y C 1.204 177.113 175.900 0.015 0.000 1.279 206 Y CA -1.047 57.084 58.100 0.052 0.000 1.436 206 Y CB 0.059 38.509 38.460 -0.017 0.000 1.573 206 Y HN 0.270 nan 8.280 nan 0.000 0.567 207 L N 1.714 122.613 121.223 -0.541 0.000 3.678 207 L HA -0.243 4.097 4.340 -0.000 0.000 0.425 207 L C -0.349 176.168 176.870 -0.589 0.000 1.240 207 L CA 0.974 55.496 54.840 -0.529 0.000 0.876 207 L CB -2.096 39.868 42.059 -0.157 0.000 1.766 207 L HN 0.436 nan 8.230 nan 0.000 0.917 208 S N 0.559 115.974 115.700 -0.475 0.000 2.594 208 S HA 0.600 5.070 4.470 -0.000 0.000 0.296 208 S C 0.421 174.794 174.600 -0.379 0.000 1.124 208 S CA -0.169 57.822 58.200 -0.347 0.000 1.011 208 S CB 1.503 64.660 63.200 -0.073 0.000 1.016 208 S HN 0.506 nan 8.310 nan 0.000 0.485 209 N N 3.271 121.779 118.700 -0.320 0.000 2.708 209 N HA -0.164 4.576 4.740 -0.000 0.000 0.255 209 N C 0.019 175.428 175.510 -0.168 0.000 1.046 209 N CA 0.675 53.627 53.050 -0.163 0.000 0.715 209 N CB -1.811 36.651 38.487 -0.041 0.000 0.895 209 N HN 0.596 nan 8.380 nan 0.000 0.545 210 F N 0.496 120.454 119.950 0.014 0.000 2.120 210 F HA -0.179 4.347 4.527 -0.001 0.000 0.300 210 F C 2.125 177.984 175.800 0.099 0.000 1.095 210 F CA 1.911 59.953 58.000 0.071 0.000 1.249 210 F CB -0.232 38.925 39.000 0.262 0.000 0.995 210 F HN 0.419 nan 8.300 nan 0.000 0.480 211 E N -0.571 119.714 120.200 0.143 0.000 2.204 211 E HA -0.210 4.139 4.350 -0.000 0.000 0.195 211 E C 2.257 178.819 176.600 -0.062 0.000 0.990 211 E CA 0.885 57.179 56.400 -0.176 0.000 0.821 211 E CB -0.172 29.267 29.700 -0.436 0.000 0.750 211 E HN 0.357 nan 8.360 nan 0.000 0.477 212 R N 0.428 120.913 120.500 -0.025 0.000 2.112 212 R HA 0.058 4.398 4.340 -0.000 0.000 0.216 212 R C 2.248 178.521 176.300 -0.043 0.000 1.080 212 R CA 0.857 56.947 56.100 -0.017 0.000 0.996 212 R CB -0.043 30.273 30.300 0.028 0.000 0.902 212 R HN 0.115 nan 8.270 nan 0.000 0.449 213 A N 1.073 123.807 122.820 -0.143 0.000 1.892 213 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 213 A C 2.143 179.647 177.584 -0.132 0.000 1.188 213 A CA 2.098 53.914 52.037 -0.368 0.000 0.631 213 A CB -0.978 17.356 19.000 -1.110 0.000 0.822 213 A HN 0.340 nan 8.150 nan 0.000 0.447 214 V N -2.779 117.166 119.914 0.051 0.000 2.913 214 V HA -0.096 4.024 4.120 -0.000 0.000 0.260 214 V C 1.140 177.326 176.094 0.152 0.000 1.098 214 V CA 2.335 64.746 62.300 0.184 0.000 1.121 214 V CB -0.629 31.407 31.823 0.355 0.000 0.714 214 V HN 0.371 nan 8.190 nan 0.000 0.487 215 D N -0.240 120.219 120.400 0.099 0.000 2.367 215 D HA 0.192 4.831 4.640 -0.000 0.000 0.207 215 D C 1.704 178.050 176.300 0.076 0.000 1.034 215 D CA 0.799 54.848 54.000 0.082 0.000 0.861 215 D CB 1.147 41.976 40.800 0.048 0.000 0.943 215 D HN 0.489 nan 8.370 nan 0.000 0.515 216 V N -0.036 119.926 119.914 0.080 0.000 3.562 216 V HA 0.324 4.444 4.120 -0.000 0.000 0.270 216 V C 0.898 177.118 176.094 0.210 0.000 1.418 216 V CA -0.004 62.376 62.300 0.133 0.000 1.033 216 V CB 0.486 32.362 31.823 0.088 0.000 0.820 216 V HN 0.086 nan 8.190 nan 0.000 0.441 217 A N 0.307 123.228 122.820 0.169 0.000 2.483 217 A HA 0.456 4.776 4.320 -0.000 0.000 0.238 217 A C 0.537 178.192 177.584 0.119 0.000 1.070 217 A CA 0.406 52.563 52.037 0.200 0.000 0.770 217 A CB 0.199 19.373 19.000 0.291 0.000 1.008 217 A HN 0.415 nan 8.150 nan 0.000 0.497 218 L N 0.380 121.621 121.223 0.031 0.000 2.906 218 L HA 0.296 4.636 4.340 -0.000 0.000 0.255 218 L C 0.221 177.077 176.870 -0.023 0.000 1.166 218 L CA 0.316 55.133 54.840 -0.038 0.000 0.977 218 L CB -0.105 41.841 42.059 -0.188 0.000 1.313 218 L HN 0.832 nan 8.230 nan 0.000 0.549 219 E N -1.109 119.099 120.200 0.014 0.000 2.454 219 E HA 0.308 4.657 4.350 -0.000 0.000 0.279 219 E C -1.046 175.578 176.600 0.041 0.000 1.029 219 E CA -0.956 55.450 56.400 0.009 0.000 0.831 219 E CB 1.235 30.916 29.700 -0.032 0.000 1.405 219 E HN -0.110 nan 8.360 nan 0.000 0.463 220 Q N 0.745 120.562 119.800 0.028 0.000 2.492 220 Q HA 0.120 4.460 4.340 -0.000 0.000 0.238 220 Q C -1.782 174.178 176.000 -0.067 0.000 1.045 220 Q CA -1.069 54.750 55.803 0.028 0.000 0.934 220 Q CB 0.069 28.838 28.738 0.051 0.000 1.276 220 Q HN 0.324 nan 8.270 nan 0.000 0.521 221 P HA 0.065 nan 4.420 nan 0.000 0.267 221 P C 0.493 177.849 177.300 0.093 0.000 1.289 221 P CA 0.288 63.321 63.100 -0.112 0.000 0.866 221 P CB 0.166 31.540 31.700 -0.544 0.000 1.309 222 Y N 0.823 121.263 120.300 0.233 0.000 2.207 222 Y HA -0.132 4.418 4.550 -0.000 0.000 0.287 222 Y C 2.083 178.078 175.900 0.159 0.000 1.156 222 Y CA 1.075 59.333 58.100 0.264 0.000 1.182 222 Y CB -1.376 37.249 38.460 0.275 0.000 0.979 222 Y HN -0.126 nan 8.280 nan 0.000 0.521 223 L N -0.145 121.246 121.223 0.281 0.000 2.551 223 L HA -0.205 4.134 4.340 -0.000 0.000 0.230 223 L C 1.925 178.867 176.870 0.120 0.000 1.163 223 L CA 1.012 55.960 54.840 0.180 0.000 0.826 223 L CB -0.518 41.622 42.059 0.136 0.000 0.943 223 L HN 0.330 nan 8.230 nan 0.000 0.452 224 E N 0.476 120.745 120.200 0.115 0.000 2.204 224 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 224 E C 2.245 178.847 176.600 0.003 0.000 0.989 224 E CA 0.991 57.435 56.400 0.073 0.000 0.824 224 E CB -0.014 29.744 29.700 0.096 0.000 0.756 224 E HN 0.571 nan 8.360 nan 0.000 0.477 225 I N 1.511 122.061 120.570 -0.033 0.000 2.202 225 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 225 I C 1.698 177.595 176.117 -0.367 0.000 1.091 225 I CA 1.008 62.137 61.300 -0.285 0.000 1.368 225 I CB -0.327 37.548 38.000 -0.209 0.000 1.058 225 I HN 0.050 nan 8.210 nan 0.000 0.410 226 N N 0.641 119.315 118.700 -0.042 0.000 2.149 226 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 226 N C 1.919 177.459 175.510 0.050 0.000 1.019 226 N CA 1.483 54.589 53.050 0.093 0.000 0.857 226 N CB -0.392 38.186 38.487 0.152 0.000 0.997 226 N HN 0.159 nan 8.380 nan 0.000 0.426 227 S N -0.298 115.418 115.700 0.026 0.000 2.382 227 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 227 S C 1.664 176.275 174.600 0.017 0.000 1.027 227 S CA 0.670 58.890 58.200 0.033 0.000 0.991 227 S CB -0.409 62.815 63.200 0.039 0.000 0.823 227 S HN 0.459 nan 8.310 nan 0.000 0.469 228 Y N 1.468 121.661 120.300 -0.179 0.000 2.181 228 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 228 Y C 1.672 177.512 175.900 -0.101 0.000 1.146 228 Y CA 1.337 59.318 58.100 -0.198 0.000 1.164 228 Y CB -0.432 37.816 38.460 -0.352 0.000 0.982 228 Y HN 0.174 nan 8.280 nan 0.000 0.515 229 F N 0.349 120.309 119.950 0.017 0.000 2.234 229 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 229 F C 2.387 178.133 175.800 -0.089 0.000 1.087 229 F CA 1.196 59.156 58.000 -0.067 0.000 1.340 229 F CB -0.923 38.098 39.000 0.035 0.000 1.031 229 F HN -0.003 nan 8.300 nan 0.000 0.500 230 R N -0.055 120.513 120.500 0.112 0.000 2.092 230 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 230 R C 2.169 178.460 176.300 -0.014 0.000 1.119 230 R CA 1.192 57.323 56.100 0.052 0.000 0.970 230 R CB -0.219 30.109 30.300 0.047 0.000 0.864 230 R HN 0.233 nan 8.270 nan 0.000 0.440 231 R N -0.238 120.218 120.500 -0.073 0.000 2.210 231 R HA 0.048 4.388 4.340 -0.000 0.000 0.203 231 R C -0.128 176.081 176.300 -0.151 0.000 1.010 231 R CA 0.626 56.662 56.100 -0.107 0.000 1.008 231 R CB 0.188 30.417 30.300 -0.118 0.000 0.923 231 R HN 0.163 nan 8.270 nan 0.000 0.469 232 N N -0.263 118.303 118.700 -0.223 0.000 2.746 232 N HA 0.023 4.763 4.740 -0.000 0.000 0.250 232 N C -0.249 175.202 175.510 -0.099 0.000 1.146 232 N CA -0.218 52.698 53.050 -0.223 0.000 0.828 232 N CB 1.831 40.026 38.487 -0.487 0.000 1.158 232 N HN -0.032 nan 8.380 nan 0.000 0.519 233 S N -0.819 114.851 115.700 -0.050 0.000 2.607 233 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 233 S C 0.596 175.183 174.600 -0.022 0.000 0.969 233 S CA -0.203 57.986 58.200 -0.019 0.000 0.927 233 S CB -0.037 63.155 63.200 -0.013 0.000 0.772 233 S HN 0.441 nan 8.310 nan 0.000 0.533 234 D N 3.225 123.613 120.400 -0.021 0.000 2.450 234 D HA 0.137 4.777 4.640 -0.000 0.000 0.247 234 D C -1.594 174.693 176.300 -0.023 0.000 1.162 234 D CA -1.745 52.246 54.000 -0.014 0.000 0.879 234 D CB 1.357 42.156 40.800 -0.002 0.000 1.163 234 D HN 0.056 nan 8.370 nan 0.000 0.472 235 P HA -0.119 nan 4.420 nan 0.000 0.216 235 P C 0.994 178.274 177.300 -0.033 0.000 1.150 235 P CA 1.251 64.323 63.100 -0.046 0.000 0.837 235 P CB 0.242 31.923 31.700 -0.032 0.000 0.786 236 K N -0.703 119.693 120.400 -0.007 0.000 2.362 236 K HA -0.039 4.281 4.320 -0.000 0.000 0.200 236 K C 1.800 178.421 176.600 0.035 0.000 1.046 236 K CA 0.811 57.105 56.287 0.013 0.000 0.952 236 K CB -0.529 31.983 32.500 0.019 0.000 0.753 236 K HN 0.094 nan 8.250 nan 0.000 0.466 237 V N 1.238 121.177 119.914 0.042 0.000 2.379 237 V HA -0.188 3.931 4.120 -0.000 0.000 0.245 237 V C 2.223 178.404 176.094 0.146 0.000 1.044 237 V CA 1.548 63.920 62.300 0.120 0.000 1.036 237 V CB -0.216 31.688 31.823 0.136 0.000 0.664 237 V HN 0.348 nan 8.190 nan 0.000 0.453 238 E N 0.029 120.196 120.200 -0.055 0.000 2.077 238 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 238 E C 2.191 178.771 176.600 -0.033 0.000 0.989 238 E CA 1.491 57.662 56.400 -0.382 0.000 0.800 238 E CB 0.009 29.292 29.700 -0.696 0.000 0.746 238 E HN 0.689 nan 8.360 nan 0.000 0.452 239 E N 0.230 120.445 120.200 0.026 0.000 2.051 239 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 239 E C 2.073 178.742 176.600 0.114 0.000 0.991 239 E CA 1.195 57.651 56.400 0.093 0.000 0.799 239 E CB -0.015 29.714 29.700 0.049 0.000 0.748 239 E HN -0.046 nan 8.360 nan 0.000 0.449 240 K N 1.128 121.582 120.400 0.089 0.000 2.057 240 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 240 K C 1.846 178.487 176.600 0.067 0.000 1.050 240 K CA 1.323 57.658 56.287 0.080 0.000 0.935 240 K CB -0.385 32.160 32.500 0.075 0.000 0.715 240 K HN 0.106 nan 8.250 nan 0.000 0.439 241 A N -0.034 122.833 122.820 0.078 0.000 1.865 241 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 241 A C 2.194 179.715 177.584 -0.105 0.000 1.191 241 A CA 1.742 53.760 52.037 -0.032 0.000 0.623 241 A CB -1.052 18.025 19.000 0.128 0.000 0.826 241 A HN 0.397 nan 8.150 nan 0.000 0.444 242 F N -0.179 119.821 119.950 0.084 0.000 2.293 242 F HA -0.117 4.410 4.527 -0.001 0.000 0.300 242 F C 2.400 178.201 175.800 0.002 0.000 1.086 242 F CA 1.369 59.390 58.000 0.035 0.000 1.375 242 F CB -0.008 39.026 39.000 0.056 0.000 1.045 242 F HN 0.442 nan 8.300 nan 0.000 0.516 243 E N 0.105 120.411 120.200 0.177 0.000 2.051 243 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 243 E C 1.961 178.660 176.600 0.165 0.000 0.991 243 E CA 1.803 58.279 56.400 0.127 0.000 0.799 243 E CB -0.143 29.629 29.700 0.119 0.000 0.748 243 E HN 0.233 nan 8.360 nan 0.000 0.449 244 T N 1.644 116.256 114.554 0.097 0.000 2.684 244 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 244 T C 1.889 176.666 174.700 0.129 0.000 1.036 244 T CA 1.411 63.556 62.100 0.074 0.000 1.148 244 T CB -0.222 68.551 68.868 -0.159 0.000 0.863 244 T HN 0.174 nan 8.240 nan 0.000 0.436 245 L N 1.638 122.809 121.223 -0.087 0.000 2.131 245 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 245 L C 2.871 179.895 176.870 0.258 0.000 1.092 245 L CA 1.322 56.088 54.840 -0.124 0.000 0.759 245 L CB -0.820 40.914 42.059 -0.541 0.000 0.903 245 L HN 0.392 nan 8.230 nan 0.000 0.435 246 S N -0.748 115.055 115.700 0.172 0.000 2.400 246 S HA -0.244 4.225 4.470 -0.000 0.000 0.232 246 S C 1.834 176.475 174.600 0.068 0.000 1.025 246 S CA 1.093 59.333 58.200 0.066 0.000 0.993 246 S CB -0.797 62.315 63.200 -0.147 0.000 0.808 246 S HN 0.448 nan 8.310 nan 0.000 0.478 247 Y N 0.542 120.887 120.300 0.075 0.000 2.509 247 Y HA 0.187 4.736 4.550 -0.000 0.000 0.293 247 Y C 1.265 177.115 175.900 -0.084 0.000 1.133 247 Y CA 0.603 58.650 58.100 -0.089 0.000 1.283 247 Y CB -0.324 37.515 38.460 -1.035 0.000 1.001 247 Y HN 0.344 nan 8.280 nan 0.000 0.555 248 F N -1.831 118.502 119.950 0.638 0.000 2.706 248 F HA 0.156 4.683 4.527 -0.001 0.000 0.313 248 F C 0.611 176.766 175.800 0.591 0.000 1.096 248 F CA -0.721 57.679 58.000 0.667 0.000 1.219 248 F CB 0.235 39.495 39.000 0.433 0.000 1.051 248 F HN -0.235 nan 8.300 nan 0.000 0.568 249 D N 1.786 122.545 120.400 0.598 0.000 2.425 249 D HA 0.060 4.700 4.640 -0.000 0.000 0.247 249 D C 1.410 177.757 176.300 0.078 0.000 1.147 249 D CA 0.326 54.515 54.000 0.315 0.000 0.879 249 D CB 1.141 42.076 40.800 0.225 0.000 1.179 249 D HN 0.180 nan 8.370 nan 0.000 0.456 250 L N 4.486 125.691 121.223 -0.030 0.000 2.187 250 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 250 L C 2.330 179.098 176.870 -0.171 0.000 1.100 250 L CA 0.771 55.560 54.840 -0.085 0.000 0.765 250 L CB -0.477 41.532 42.059 -0.083 0.000 0.904 250 L HN 0.615 nan 8.230 nan 0.000 0.437 251 I N -2.759 117.675 120.570 -0.227 0.000 2.567 251 I HA -0.182 3.988 4.170 -0.000 0.000 0.257 251 I C 1.720 177.464 176.117 -0.622 0.000 1.184 251 I CA 1.383 62.428 61.300 -0.425 0.000 1.451 251 I CB -0.371 37.364 38.000 -0.442 0.000 1.089 251 I HN 0.252 nan 8.210 nan 0.000 0.441 252 N N 1.046 119.456 118.700 -0.484 0.000 2.388 252 N HA 0.188 4.928 4.740 -0.000 0.000 0.176 252 N C 1.769 176.896 175.510 -0.639 0.000 1.062 252 N CA 0.725 53.363 53.050 -0.686 0.000 0.895 252 N CB 0.403 38.343 38.487 -0.912 0.000 1.018 252 N HN 0.420 nan 8.380 nan 0.000 0.456 253 L N 0.437 121.448 121.223 -0.353 0.000 2.298 253 L HA 0.240 4.580 4.340 -0.000 0.000 0.209 253 L C 2.353 179.059 176.870 -0.274 0.000 1.084 253 L CA 0.272 54.906 54.840 -0.342 0.000 0.816 253 L CB -0.296 41.660 42.059 -0.171 0.000 0.967 253 L HN -0.020 nan 8.230 nan 0.000 0.460 254 A N 0.883 123.579 122.820 -0.207 0.000 1.927 254 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 254 A C 2.326 179.863 177.584 -0.078 0.000 1.185 254 A CA 2.044 54.011 52.037 -0.116 0.000 0.639 254 A CB -1.411 17.540 19.000 -0.081 0.000 0.820 254 A HN 0.448 nan 8.150 nan 0.000 0.451 255 G N -2.467 106.255 108.800 -0.129 0.000 2.501 255 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.220 255 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.220 255 G C 1.058 176.031 174.900 0.122 0.000 1.114 255 G CA 0.830 45.904 45.100 -0.044 0.000 0.757 255 G HN 0.634 nan 8.290 nan 0.000 0.559 256 W N 0.227 121.512 121.300 -0.025 0.000 3.139 256 W HA 0.370 5.030 4.660 0.000 0.000 0.260 256 W C 0.359 176.852 176.519 -0.044 0.000 1.312 256 W CA -1.152 56.178 57.345 -0.024 0.000 1.606 256 W CB -0.510 28.939 29.460 -0.020 0.000 1.118 256 W HN -0.183 nan 8.180 nan 0.000 0.675 257 V N 3.091 123.096 119.914 0.152 0.000 2.470 257 V HA 0.033 4.153 4.120 -0.000 0.000 0.276 257 V C 1.138 177.255 176.094 0.039 0.000 1.040 257 V CA 0.232 62.571 62.300 0.065 0.000 1.008 257 V CB 1.096 32.929 31.823 0.016 0.000 0.990 257 V HN -0.123 nan 8.190 nan 0.000 0.477 258 K N 2.762 123.177 120.400 0.025 0.000 2.360 258 K HA 0.200 4.520 4.320 -0.000 0.000 0.196 258 K C 0.501 177.101 176.600 -0.001 0.000 1.049 258 K CA 0.021 56.314 56.287 0.010 0.000 1.049 258 K CB 0.429 32.931 32.500 0.003 0.000 0.881 258 K HN 0.634 nan 8.250 nan 0.000 0.542 259 Q N 1.906 121.704 119.800 -0.003 0.000 2.340 259 Q HA 0.175 4.515 4.340 -0.000 0.000 0.249 259 Q C -2.362 173.638 176.000 -0.000 0.000 0.957 259 Q CA -1.800 53.995 55.803 -0.012 0.000 0.882 259 Q CB 0.139 28.871 28.738 -0.011 0.000 1.235 259 Q HN -0.013 nan 8.270 nan 0.000 0.439 260 P HA 0.023 nan 4.420 nan 0.000 0.269 260 P C -0.821 176.565 177.300 0.142 0.000 1.209 260 P CA -0.025 63.102 63.100 0.046 0.000 0.776 260 P CB 0.806 32.466 31.700 -0.066 0.000 0.876 261 T N 2.668 117.296 114.554 0.123 0.000 2.893 261 T HA 0.532 4.882 4.350 -0.000 0.000 0.293 261 T C -0.771 173.859 174.700 -0.118 0.000 1.027 261 T CA -0.366 61.744 62.100 0.017 0.000 0.988 261 T CB 1.172 70.045 68.868 0.007 0.000 1.043 261 T HN 0.234 nan 8.240 nan 0.000 0.461 262 L N 3.502 124.501 121.223 -0.372 0.000 2.381 262 L HA 0.782 5.121 4.340 -0.000 0.000 0.274 262 L C -1.221 175.576 176.870 -0.121 0.000 0.988 262 L CA -0.397 54.221 54.840 -0.370 0.000 0.824 262 L CB 1.288 42.790 42.059 -0.929 0.000 1.263 262 L HN 0.705 nan 8.230 nan 0.000 0.410 263 M N 3.717 123.272 119.600 -0.074 0.000 2.690 263 M HA 0.898 5.378 4.480 -0.000 0.000 0.302 263 M C -0.869 175.171 176.300 -0.433 0.000 1.234 263 M CA -0.767 54.419 55.300 -0.190 0.000 0.853 263 M CB 2.349 34.848 32.600 -0.168 0.000 1.748 263 M HN 0.687 nan 8.290 nan 0.000 0.469 264 A N 1.450 123.873 122.820 -0.662 0.000 2.498 264 A HA 0.951 5.271 4.320 -0.000 0.000 0.298 264 A C -1.848 175.544 177.584 -0.320 0.000 1.075 264 A CA -0.559 51.029 52.037 -0.747 0.000 0.714 264 A CB 1.836 19.861 19.000 -1.624 0.000 1.299 264 A HN 0.718 nan 8.150 nan 0.000 0.407 265 I N 0.472 120.960 120.570 -0.137 0.000 2.680 265 I HA 0.630 4.800 4.170 -0.000 0.000 0.291 265 I C 0.087 176.301 176.117 0.161 0.000 1.244 265 I CA -0.068 61.257 61.300 0.040 0.000 1.042 265 I CB 1.987 39.943 38.000 -0.073 0.000 1.277 265 I HN 0.899 nan 8.210 nan 0.000 0.423 266 G N 6.584 115.514 108.800 0.216 0.000 2.348 266 G HA2 0.481 4.441 3.960 -0.000 0.000 0.312 266 G HA3 0.481 4.441 3.960 -0.000 0.000 0.312 266 G C 0.412 175.433 174.900 0.201 0.000 1.126 266 G CA -0.532 44.721 45.100 0.255 0.000 0.865 266 G HN 0.715 nan 8.290 nan 0.000 0.474 267 L N 2.313 123.636 121.223 0.167 0.000 2.552 267 L HA 0.112 4.452 4.340 -0.000 0.000 0.227 267 L C 1.777 178.743 176.870 0.159 0.000 1.146 267 L CA 0.648 55.557 54.840 0.115 0.000 0.858 267 L CB -0.170 41.904 42.059 0.026 0.000 0.969 267 L HN 0.730 nan 8.230 nan 0.000 0.451 268 I N -4.571 116.119 120.570 0.201 0.000 3.927 268 I HA 0.228 4.398 4.170 -0.000 0.000 0.332 268 I C 0.216 176.488 176.117 0.258 0.000 1.485 268 I CA -0.459 60.998 61.300 0.262 0.000 1.131 268 I CB 0.003 38.090 38.000 0.145 0.000 1.092 268 I HN -0.102 nan 8.210 nan 0.000 0.410 269 D N 2.916 123.484 120.400 0.279 0.000 2.382 269 D HA 0.043 4.683 4.640 -0.000 0.000 0.259 269 D C 0.454 176.895 176.300 0.236 0.000 1.224 269 D CA 0.302 54.424 54.000 0.203 0.000 0.894 269 D CB 1.357 42.272 40.800 0.191 0.000 1.127 269 D HN 0.221 nan 8.370 nan 0.000 0.487 270 K N 3.010 123.416 120.400 0.010 0.000 2.358 270 K HA 0.266 4.586 4.320 -0.000 0.000 0.197 270 K C 1.316 177.895 176.600 -0.035 0.000 1.025 270 K CA 0.041 56.254 56.287 -0.124 0.000 1.104 270 K CB 0.728 33.042 32.500 -0.309 0.000 0.855 270 K HN 0.456 nan 8.250 nan 0.000 0.531 271 I N 0.011 120.519 120.570 -0.103 0.000 2.729 271 I HA -0.053 4.117 4.170 -0.000 0.000 0.256 271 I C 0.314 176.405 176.117 -0.043 0.000 1.115 271 I CA 0.646 61.805 61.300 -0.235 0.000 1.446 271 I CB 0.438 37.992 38.000 -0.744 0.000 1.176 271 I HN 0.004 nan 8.210 nan 0.000 0.446 272 T N 0.072 114.625 114.554 -0.003 0.000 3.154 272 T HA 0.434 4.784 4.350 -0.000 0.000 0.381 272 T C -2.606 172.285 174.700 0.317 0.000 1.368 272 T CA -2.087 60.204 62.100 0.319 0.000 1.155 272 T CB 0.662 69.766 68.868 0.394 0.000 1.120 272 T HN -0.199 nan 8.240 nan 0.000 0.570 273 P HA 0.100 nan 4.420 nan 0.000 0.266 273 P C -1.766 175.666 177.300 0.219 0.000 1.193 273 P CA -1.038 62.246 63.100 0.307 0.000 0.770 273 P CB 0.220 32.076 31.700 0.259 0.000 0.836 274 P HA -0.254 nan 4.420 nan 0.000 0.216 274 P C 1.567 179.039 177.300 0.286 0.000 1.153 274 P CA 2.062 65.294 63.100 0.220 0.000 0.858 274 P CB -0.314 31.448 31.700 0.103 0.000 0.789 275 S N -0.964 114.792 115.700 0.093 0.000 2.370 275 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 275 S C 2.018 176.815 174.600 0.327 0.000 1.033 275 S CA 2.216 60.487 58.200 0.118 0.000 1.011 275 S CB -2.263 60.812 63.200 -0.208 0.000 0.852 275 S HN 0.315 nan 8.310 nan 0.000 0.457 276 T N -0.040 114.647 114.554 0.221 0.000 2.915 276 T HA 0.047 4.397 4.350 -0.000 0.000 0.269 276 T C 1.755 176.573 174.700 0.197 0.000 1.071 276 T CA 1.085 63.301 62.100 0.194 0.000 1.132 276 T CB -0.815 68.121 68.868 0.112 0.000 0.878 276 T HN 0.275 nan 8.240 nan 0.000 0.479 277 V N -0.012 120.036 119.914 0.222 0.000 2.407 277 V HA 0.094 4.214 4.120 -0.000 0.000 0.245 277 V C 2.279 178.439 176.094 0.110 0.000 1.041 277 V CA 1.052 63.437 62.300 0.142 0.000 1.040 277 V CB -0.903 30.984 31.823 0.106 0.000 0.671 277 V HN 0.352 nan 8.190 nan 0.000 0.455 278 F N 1.030 121.049 119.950 0.115 0.000 2.216 278 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 278 F C 2.418 178.296 175.800 0.130 0.000 1.085 278 F CA 1.391 59.469 58.000 0.130 0.000 1.326 278 F CB -0.581 38.495 39.000 0.128 0.000 1.027 278 F HN 0.092 nan 8.300 nan 0.000 0.497 279 A N -0.029 122.951 122.820 0.267 0.000 1.877 279 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 279 A C 2.426 180.075 177.584 0.109 0.000 1.186 279 A CA 1.852 53.916 52.037 0.046 0.000 0.620 279 A CB -1.362 17.628 19.000 -0.017 0.000 0.822 279 A HN 0.315 nan 8.150 nan 0.000 0.443 280 A N -1.457 121.424 122.820 0.100 0.000 1.883 280 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 280 A C 2.188 179.820 177.584 0.079 0.000 1.186 280 A CA 1.793 53.871 52.037 0.067 0.000 0.624 280 A CB -0.963 18.057 19.000 0.033 0.000 0.822 280 A HN 0.769 nan 8.150 nan 0.000 0.444 281 Y N 1.445 121.713 120.300 -0.052 0.000 2.165 281 Y HA -0.206 4.343 4.550 -0.001 0.000 0.286 281 Y C 1.830 177.693 175.900 -0.063 0.000 1.155 281 Y CA 2.128 60.176 58.100 -0.086 0.000 1.164 281 Y CB -0.230 38.122 38.460 -0.180 0.000 0.978 281 Y HN 0.325 nan 8.280 nan 0.000 0.513 282 N N -0.750 117.943 118.700 -0.012 0.000 2.571 282 N HA -0.132 4.608 4.740 -0.000 0.000 0.189 282 N C 0.910 176.231 175.510 -0.316 0.000 1.154 282 N CA 0.938 53.884 53.050 -0.173 0.000 0.907 282 N CB -0.335 38.093 38.487 -0.099 0.000 0.977 282 N HN 0.561 nan 8.380 nan 0.000 0.449 283 H N -0.505 118.462 119.070 -0.171 0.000 2.705 283 H HA 0.252 4.808 4.556 -0.000 0.000 0.269 283 H C 0.314 175.537 175.328 -0.175 0.000 0.998 283 H CA -0.182 55.764 56.048 -0.170 0.000 1.193 283 H CB 1.011 30.669 29.762 -0.173 0.000 1.485 283 H HN 0.082 nan 8.280 nan 0.000 0.521 284 L N 1.532 122.678 121.223 -0.129 0.000 2.397 284 L HA 0.118 4.458 4.340 -0.000 0.000 0.271 284 L C 0.466 177.243 176.870 -0.155 0.000 1.148 284 L CA 0.425 55.178 54.840 -0.145 0.000 0.825 284 L CB 0.890 42.822 42.059 -0.212 0.000 1.117 284 L HN 0.009 nan 8.230 nan 0.000 0.456 285 E N 2.005 122.153 120.200 -0.087 0.000 2.873 285 E HA 0.336 4.685 4.350 -0.000 0.000 0.232 285 E C -0.894 175.680 176.600 -0.043 0.000 1.123 285 E CA -0.121 56.239 56.400 -0.067 0.000 0.809 285 E CB 1.561 31.242 29.700 -0.032 0.000 1.366 285 E HN 0.598 nan 8.360 nan 0.000 0.400 286 T N 0.625 115.145 114.554 -0.057 0.000 2.686 286 T HA 0.063 4.413 4.350 -0.000 0.000 0.308 286 T C -1.642 173.047 174.700 -0.019 0.000 1.667 286 T CA -0.836 61.249 62.100 -0.025 0.000 0.987 286 T CB 1.116 69.974 68.868 -0.017 0.000 1.652 286 T HN 0.063 nan 8.240 nan 0.000 0.496 287 D N 2.836 123.246 120.400 0.016 0.000 2.412 287 D HA 0.336 4.976 4.640 -0.000 0.000 0.257 287 D C 0.187 176.530 176.300 0.073 0.000 1.217 287 D CA 0.656 54.687 54.000 0.053 0.000 0.897 287 D CB 0.338 41.187 40.800 0.081 0.000 1.132 287 D HN 0.615 nan 8.370 nan 0.000 0.493 288 K N 0.697 121.142 120.400 0.074 0.000 2.509 288 K HA 0.754 5.074 4.320 -0.000 0.000 0.266 288 K C -1.375 175.357 176.600 0.220 0.000 0.987 288 K CA -1.010 55.347 56.287 0.118 0.000 0.868 288 K CB 2.551 35.038 32.500 -0.022 0.000 1.421 288 K HN 0.016 nan 8.250 nan 0.000 0.444 289 D N 0.737 121.310 120.400 0.288 0.000 2.886 289 D HA 0.328 4.967 4.640 -0.000 0.000 0.216 289 D C -2.125 174.177 176.300 0.003 0.000 1.256 289 D CA -0.530 53.583 54.000 0.189 0.000 0.844 289 D CB 2.016 42.887 40.800 0.118 0.000 1.669 289 D HN 0.487 nan 8.370 nan 0.000 0.513 290 L N 3.126 124.146 121.223 -0.338 0.000 2.343 290 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 290 L C -1.035 175.580 176.870 -0.423 0.000 0.996 290 L CA -0.476 53.968 54.840 -0.659 0.000 0.831 290 L CB 1.086 42.256 42.059 -1.483 0.000 1.232 290 L HN 0.120 nan 8.230 nan 0.000 0.413 291 K N 4.676 124.884 120.400 -0.321 0.000 2.227 291 K HA 0.502 4.822 4.320 -0.000 0.000 0.280 291 K C -1.019 175.229 176.600 -0.587 0.000 1.041 291 K CA -0.454 55.620 56.287 -0.355 0.000 0.905 291 K CB 1.871 34.346 32.500 -0.041 0.000 1.068 291 K HN 0.424 nan 8.250 nan 0.000 0.470 292 V N 4.542 124.076 119.914 -0.635 0.000 2.398 292 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 292 V C -0.946 174.790 176.094 -0.597 0.000 1.026 292 V CA -0.860 61.171 62.300 -0.448 0.000 0.868 292 V CB 0.582 32.314 31.823 -0.151 0.000 0.982 292 V HN 0.512 nan 8.190 nan 0.000 0.443 293 Y N 4.202 124.513 120.300 0.018 0.000 2.575 293 Y HA 0.434 4.984 4.550 -0.001 0.000 0.326 293 Y C 1.166 177.138 175.900 0.119 0.000 0.979 293 Y CA -0.907 57.248 58.100 0.091 0.000 1.286 293 Y CB 1.130 39.627 38.460 0.061 0.000 1.093 293 Y HN 0.635 nan 8.280 nan 0.000 0.501 294 R N 1.487 122.040 120.500 0.088 0.000 2.113 294 R HA -0.238 4.102 4.340 -0.000 0.000 0.244 294 R C 0.354 176.503 176.300 -0.250 0.000 1.142 294 R CA 2.159 58.144 56.100 -0.190 0.000 0.953 294 R CB -0.554 29.437 30.300 -0.514 0.000 0.860 294 R HN 0.690 nan 8.270 nan 0.000 0.438 295 Y N -1.306 119.139 120.300 0.240 0.000 2.461 295 Y HA 0.291 4.841 4.550 -0.000 0.000 0.277 295 Y C -0.261 175.585 175.900 -0.089 0.000 1.182 295 Y CA -0.512 57.630 58.100 0.070 0.000 1.276 295 Y CB 0.111 38.564 38.460 -0.012 0.000 1.087 295 Y HN -0.113 nan 8.280 nan 0.000 0.519 296 F N -0.882 119.175 119.950 0.178 0.000 2.523 296 F HA 0.699 5.225 4.527 -0.000 0.000 0.329 296 F C 0.949 176.801 175.800 0.086 0.000 1.061 296 F CA -1.175 56.897 58.000 0.120 0.000 0.967 296 F CB 1.223 40.269 39.000 0.078 0.000 1.218 296 F HN -0.114 nan 8.300 nan 0.000 0.480 297 G N -1.013 107.917 108.800 0.217 0.000 3.175 297 G HA2 0.169 4.128 3.960 -0.000 0.000 0.153 297 G HA3 0.169 4.128 3.960 -0.000 0.000 0.153 297 G C -1.336 173.559 174.900 -0.008 0.000 1.216 297 G CA -0.401 44.769 45.100 0.117 0.000 0.943 297 G HN 0.577 nan 8.290 nan 0.000 0.611 298 H N 1.339 120.291 119.070 -0.197 0.000 3.092 298 H HA 0.414 4.970 4.556 -0.000 0.000 0.263 298 H C 0.155 175.337 175.328 -0.243 0.000 1.611 298 H CA 0.237 56.000 56.048 -0.474 0.000 1.457 298 H CB -0.561 29.030 29.762 -0.286 0.000 1.731 298 H HN 0.568 nan 8.280 nan 0.000 0.532 299 E N 2.042 122.098 120.200 -0.240 0.000 2.435 299 E HA 0.070 4.420 4.350 -0.000 0.000 0.277 299 E C -1.268 175.483 176.600 0.251 0.000 1.106 299 E CA -1.124 55.331 56.400 0.093 0.000 0.868 299 E CB 0.543 30.346 29.700 0.171 0.000 1.454 299 E HN 0.190 nan 8.360 nan 0.000 0.452 300 F N 1.851 121.892 119.950 0.151 0.000 2.543 300 F HA 0.358 4.884 4.527 -0.001 0.000 0.375 300 F C -0.410 175.430 175.800 0.066 0.000 1.075 300 F CA 0.001 58.075 58.000 0.124 0.000 1.225 300 F CB 0.350 39.402 39.000 0.086 0.000 1.099 300 F HN 0.298 nan 8.300 nan 0.000 0.561 301 I N 9.791 129.944 120.570 -0.696 0.000 2.371 301 I HA 0.196 4.366 4.170 -0.000 0.000 0.282 301 I C -1.738 173.696 176.117 -1.140 0.000 1.031 301 I CA -1.848 58.875 61.300 -0.962 0.000 1.180 301 I CB 1.291 38.703 38.000 -0.979 0.000 1.336 301 I HN 0.505 nan 8.210 nan 0.000 0.467 302 P HA -0.274 nan 4.420 nan 0.000 0.215 302 P C 1.605 178.661 177.300 -0.408 0.000 1.163 302 P CA 1.599 64.377 63.100 -0.535 0.000 0.894 302 P CB 0.304 31.945 31.700 -0.099 0.000 0.791 303 A N -1.566 121.009 122.820 -0.409 0.000 1.978 303 A HA -0.216 4.103 4.320 -0.000 0.000 0.220 303 A C 2.087 179.563 177.584 -0.180 0.000 1.170 303 A CA 1.494 53.398 52.037 -0.223 0.000 0.636 303 A CB -1.826 17.104 19.000 -0.117 0.000 0.810 303 A HN 0.178 nan 8.150 nan 0.000 0.448 304 F N 0.150 119.780 119.950 -0.533 0.000 2.407 304 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 304 F C 2.196 177.870 175.800 -0.211 0.000 1.097 304 F CA 1.594 59.415 58.000 -0.298 0.000 1.422 304 F CB -0.182 38.584 39.000 -0.390 0.000 1.067 304 F HN 0.314 nan 8.300 nan 0.000 0.539 305 Q N -0.071 119.517 119.800 -0.354 0.000 2.119 305 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 305 Q C 2.013 177.901 176.000 -0.187 0.000 0.972 305 Q CA 2.343 57.997 55.803 -0.248 0.000 0.847 305 Q CB -0.567 28.125 28.738 -0.076 0.000 0.903 305 Q HN 0.321 nan 8.270 nan 0.000 0.433 306 T N 0.909 115.376 114.554 -0.145 0.000 2.777 306 T HA -0.103 4.246 4.350 -0.000 0.000 0.266 306 T C 1.326 175.973 174.700 -0.087 0.000 1.040 306 T CA 1.285 63.345 62.100 -0.066 0.000 1.141 306 T CB -0.149 68.704 68.868 -0.026 0.000 0.868 306 T HN 0.325 nan 8.240 nan 0.000 0.444 307 E N 1.301 121.396 120.200 -0.174 0.000 2.077 307 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 307 E C 2.197 178.662 176.600 -0.225 0.000 0.989 307 E CA 1.000 57.297 56.400 -0.171 0.000 0.800 307 E CB -0.243 29.340 29.700 -0.196 0.000 0.746 307 E HN 0.463 nan 8.360 nan 0.000 0.452 308 K N 0.846 120.951 120.400 -0.491 0.000 2.026 308 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 308 K C 2.406 179.020 176.600 0.024 0.000 1.048 308 K CA 0.900 56.984 56.287 -0.339 0.000 0.929 308 K CB -0.123 32.112 32.500 -0.442 0.000 0.713 308 K HN 0.035 nan 8.250 nan 0.000 0.439 309 L N 0.534 121.785 121.223 0.047 0.000 2.017 309 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 309 L C 2.484 179.464 176.870 0.183 0.000 1.073 309 L CA 1.297 56.239 54.840 0.169 0.000 0.745 309 L CB -0.465 41.673 42.059 0.132 0.000 0.894 309 L HN 0.178 nan 8.230 nan 0.000 0.432 310 S N -0.175 115.599 115.700 0.124 0.000 2.383 310 S HA -0.211 4.258 4.470 -0.000 0.000 0.229 310 S C 1.780 176.469 174.600 0.149 0.000 1.030 310 S CA 1.508 59.779 58.200 0.118 0.000 1.002 310 S CB -0.449 62.802 63.200 0.085 0.000 0.829 310 S HN 0.372 nan 8.310 nan 0.000 0.467 311 F N 2.119 122.093 119.950 0.040 0.000 2.113 311 F HA -0.007 4.519 4.527 -0.000 0.000 0.297 311 F C 1.794 177.702 175.800 0.181 0.000 1.103 311 F CA 1.213 59.275 58.000 0.103 0.000 1.248 311 F CB -0.282 38.768 39.000 0.084 0.000 0.999 311 F HN 0.072 nan 8.300 nan 0.000 0.475 312 L N -0.024 121.376 121.223 0.295 0.000 2.093 312 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 312 L C 2.573 179.574 176.870 0.217 0.000 1.085 312 L CA 1.515 56.469 54.840 0.191 0.000 0.755 312 L CB -0.835 41.289 42.059 0.108 0.000 0.904 312 L HN 0.291 nan 8.230 nan 0.000 0.435 313 Q N 0.807 120.743 119.800 0.228 0.000 2.020 313 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 313 Q C 2.301 178.325 176.000 0.041 0.000 0.982 313 Q CA 1.915 57.827 55.803 0.182 0.000 0.838 313 Q CB -0.024 28.804 28.738 0.150 0.000 0.899 313 Q HN 0.301 nan 8.270 nan 0.000 0.423 314 K N -0.732 119.625 120.400 -0.070 0.000 2.044 314 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 314 K C 1.821 178.232 176.600 -0.314 0.000 1.049 314 K CA 1.842 57.987 56.287 -0.237 0.000 0.927 314 K CB -0.185 32.074 32.500 -0.400 0.000 0.713 314 K HN 0.472 nan 8.250 nan 0.000 0.443 315 H N -0.619 118.329 119.070 -0.202 0.000 2.525 315 H HA 0.081 4.637 4.556 -0.001 0.000 0.275 315 H C 1.867 177.157 175.328 -0.065 0.000 0.984 315 H CA 1.008 56.942 56.048 -0.191 0.000 1.264 315 H CB 0.461 30.002 29.762 -0.369 0.000 1.432 315 H HN 0.233 nan 8.280 nan 0.000 0.549 316 L N -0.928 120.367 121.223 0.121 0.000 2.666 316 L HA 0.024 4.364 4.340 -0.000 0.000 0.184 316 L C 1.836 178.795 176.870 0.149 0.000 1.092 316 L CA 0.034 54.977 54.840 0.172 0.000 0.857 316 L CB -0.054 42.179 42.059 0.290 0.000 1.281 316 L HN 0.017 nan 8.230 nan 0.000 0.489 317 L N 1.604 122.923 121.223 0.160 0.000 2.456 317 L HA 0.016 4.356 4.340 -0.000 0.000 0.224 317 L C 1.164 178.046 176.870 0.020 0.000 1.148 317 L CA 0.773 55.631 54.840 0.029 0.000 0.825 317 L CB -0.894 41.144 42.059 -0.036 0.000 0.937 317 L HN 0.148 nan 8.230 nan 0.000 0.450 318 L N 0.000 121.240 121.223 0.028 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.841 54.840 0.002 0.000 0.813 318 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502