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 3iwp_1_D DATA FIRST_RESID 25 DATA SEQUENCE GFLMEVcVDS VESAVNAERG GADRIELcSG LSEGGTTPSM GVLQVVKQSV DATA SEQUENCE QIPVFVMIRP RGGDFLYSDR EIEVMKADIR LAKLYGADGL VFGALTEDGH DATA SEQUENCE IDKELCMSLM AICRPLPVTF HRAFDMVHDP MAALETLLTL GFERVLTSGC DATA SEQUENCE DSSALEGLPL IKRLIEQAKG RIVVMPGGGI TDRNLQRILE GSGATEFHCS DATA SEQUENCE ARSTRDSGMK FRNSSVAMGX XXSCSEYSLK VTDVTKVRTL NAIAKNIL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 25 G C 0.000 174.757 174.900 -0.238 0.000 0.946 25 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 26 F N 0.513 120.499 119.950 0.060 0.000 2.408 26 F HA 0.780 5.307 4.527 -0.000 0.000 0.325 26 F C 0.855 176.678 175.800 0.040 0.000 1.082 26 F CA -0.803 57.254 58.000 0.095 0.000 1.032 26 F CB 1.809 40.932 39.000 0.206 0.000 1.259 26 F HN 0.440 nan 8.300 nan 0.000 0.503 27 L N 1.424 122.752 121.223 0.174 0.000 2.385 27 L HA 0.703 5.043 4.340 -0.001 0.000 0.273 27 L C -0.919 175.791 176.870 -0.268 0.000 0.990 27 L CA -0.922 53.907 54.840 -0.019 0.000 0.821 27 L CB 1.952 43.976 42.059 -0.059 0.000 1.279 27 L HN 0.714 nan 8.230 nan 0.000 0.412 28 M N 2.740 122.092 119.600 -0.413 0.000 2.268 28 M HA 0.474 4.953 4.480 -0.001 0.000 0.344 28 M C -0.839 175.155 176.300 -0.510 0.000 1.106 28 M CA -0.045 54.746 55.300 -0.848 0.000 1.010 28 M CB 1.965 34.171 32.600 -0.656 0.000 1.649 28 M HN 0.859 nan 8.290 nan 0.000 0.443 29 E N 3.473 123.360 120.200 -0.523 0.000 2.207 29 E HA 0.675 5.025 4.350 -0.001 0.000 0.270 29 E C -1.903 174.478 176.600 -0.365 0.000 0.927 29 E CA -0.896 55.298 56.400 -0.343 0.000 0.799 29 E CB 2.084 31.641 29.700 -0.238 0.000 1.172 29 E HN 0.645 nan 8.360 nan 0.000 0.404 30 V N 3.295 123.035 119.914 -0.291 0.000 2.612 30 V HA 0.197 4.317 4.120 -0.001 0.000 0.301 30 V C -0.170 175.807 176.094 -0.195 0.000 1.059 30 V CA -1.071 61.053 62.300 -0.292 0.000 0.886 30 V CB 1.422 33.142 31.823 -0.171 0.000 1.007 30 V HN 0.877 nan 8.190 nan 0.000 0.426 31 c N 4.522 122.999 118.600 -0.205 0.000 2.662 31 c HA 0.618 5.187 4.570 -0.001 0.000 0.420 31 c C 0.445 174.529 174.090 -0.009 0.000 1.314 31 c CA 0.272 56.597 56.329 -0.006 0.000 1.963 31 c CB 0.275 42.845 42.510 0.100 0.000 2.686 31 c HN 0.736 nan 8.230 nan 0.000 0.609 32 V N 4.212 124.138 119.914 0.021 0.000 3.087 32 V HA 0.367 4.487 4.120 -0.001 0.000 0.306 32 V C 0.030 176.141 176.094 0.028 0.000 1.187 32 V CA -0.195 62.114 62.300 0.015 0.000 0.999 32 V CB 2.240 34.066 31.823 0.006 0.000 1.049 32 V HN 0.925 nan 8.190 nan 0.000 0.431 33 D N 0.467 120.880 120.400 0.021 0.000 2.473 33 D HA 0.200 4.839 4.640 -0.001 0.000 0.230 33 D C 0.448 176.757 176.300 0.015 0.000 1.097 33 D CA 1.128 55.140 54.000 0.021 0.000 0.861 33 D CB 1.181 41.991 40.800 0.016 0.000 1.114 33 D HN 0.692 nan 8.370 nan 0.000 0.500 34 S N -1.667 114.040 115.700 0.012 0.000 2.671 34 S HA 0.323 4.793 4.470 -0.001 0.000 0.277 34 S C 0.930 175.536 174.600 0.009 0.000 1.165 34 S CA -0.501 57.703 58.200 0.008 0.000 0.822 34 S CB 1.488 64.691 63.200 0.005 0.000 1.150 34 S HN -0.216 nan 8.310 nan 0.000 0.479 35 V N 1.229 121.147 119.914 0.007 0.000 2.427 35 V HA -0.102 4.018 4.120 -0.001 0.000 0.248 35 V C 2.726 178.823 176.094 0.006 0.000 1.051 35 V CA 2.277 64.581 62.300 0.007 0.000 1.048 35 V CB -1.084 30.742 31.823 0.006 0.000 0.666 35 V HN 1.001 nan 8.190 nan 0.000 0.456 36 E N 0.251 120.454 120.200 0.005 0.000 2.058 36 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 36 E C 2.414 179.016 176.600 0.003 0.000 0.997 36 E CA 1.759 58.161 56.400 0.004 0.000 0.801 36 E CB -0.086 29.617 29.700 0.005 0.000 0.746 36 E HN 0.583 nan 8.360 nan 0.000 0.450 37 S N 0.182 115.883 115.700 0.003 0.000 2.356 37 S HA -0.181 4.288 4.470 -0.001 0.000 0.223 37 S C 2.015 176.613 174.600 -0.003 0.000 1.032 37 S CA 1.029 59.229 58.200 -0.000 0.000 1.005 37 S CB -0.312 62.888 63.200 0.001 0.000 0.867 37 S HN 0.475 nan 8.310 nan 0.000 0.449 38 A N 1.254 124.075 122.820 0.001 0.000 1.892 38 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 38 A C 2.357 179.940 177.584 -0.001 0.000 1.188 38 A CA 1.943 53.981 52.037 0.001 0.000 0.631 38 A CB -1.137 17.869 19.000 0.010 0.000 0.822 38 A HN 0.344 nan 8.150 nan 0.000 0.447 39 V N 0.795 120.710 119.914 0.002 0.000 2.233 39 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 39 V C 2.368 178.461 176.094 -0.001 0.000 1.050 39 V CA 2.307 64.608 62.300 0.002 0.000 1.010 39 V CB -1.167 30.658 31.823 0.004 0.000 0.637 39 V HN 0.568 nan 8.190 nan 0.000 0.444 40 N N 0.601 119.300 118.700 -0.002 0.000 2.061 40 N HA -0.197 4.543 4.740 -0.001 0.000 0.193 40 N C 1.853 177.357 175.510 -0.009 0.000 1.030 40 N CA 1.929 54.977 53.050 -0.004 0.000 0.856 40 N CB -0.760 37.725 38.487 -0.003 0.000 1.023 40 N HN 0.514 nan 8.380 nan 0.000 0.424 41 A N 0.920 123.731 122.820 -0.014 0.000 1.883 41 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 41 A C 2.184 179.754 177.584 -0.023 0.000 1.186 41 A CA 1.916 53.938 52.037 -0.025 0.000 0.624 41 A CB -0.760 18.218 19.000 -0.036 0.000 0.822 41 A HN 0.505 nan 8.150 nan 0.000 0.444 42 E N 0.205 120.395 120.200 -0.017 0.000 2.058 42 E HA -0.283 4.067 4.350 -0.001 0.000 0.194 42 E C 2.175 178.770 176.600 -0.009 0.000 0.997 42 E CA 1.604 57.995 56.400 -0.014 0.000 0.801 42 E CB -0.188 29.509 29.700 -0.006 0.000 0.746 42 E HN 0.745 nan 8.360 nan 0.000 0.450 43 R N -0.527 119.970 120.500 -0.005 0.000 2.235 43 R HA 0.045 4.385 4.340 -0.001 0.000 0.213 43 R C 2.099 178.398 176.300 -0.001 0.000 1.059 43 R CA 1.188 57.287 56.100 -0.001 0.000 0.997 43 R CB -0.414 29.886 30.300 0.001 0.000 0.884 43 R HN 0.123 nan 8.270 nan 0.000 0.462 44 G N -0.090 108.707 108.800 -0.004 0.000 2.920 44 G HA2 0.252 4.212 3.960 -0.001 0.000 0.208 44 G HA3 0.252 4.212 3.960 -0.001 0.000 0.208 44 G C 0.847 175.747 174.900 -0.000 0.000 1.159 44 G CA 0.101 45.200 45.100 -0.001 0.000 0.784 44 G HN 0.590 nan 8.290 nan 0.000 0.535 45 G N -1.410 107.387 108.800 -0.005 0.000 2.134 45 G HA2 0.177 4.136 3.960 -0.001 0.000 0.209 45 G HA3 0.177 4.136 3.960 -0.001 0.000 0.209 45 G C 0.410 175.298 174.900 -0.019 0.000 0.993 45 G CA 0.058 45.156 45.100 -0.003 0.000 0.669 45 G HN 1.219 nan 8.290 nan 0.000 0.519 46 A N -0.062 122.735 122.820 -0.038 0.000 2.407 46 A HA 0.586 4.906 4.320 -0.001 0.000 0.248 46 A C 1.093 178.632 177.584 -0.076 0.000 1.082 46 A CA 0.624 52.615 52.037 -0.076 0.000 0.785 46 A CB 0.389 19.334 19.000 -0.091 0.000 1.020 46 A HN 0.202 nan 8.150 nan 0.000 0.489 47 D N -0.062 120.272 120.400 -0.110 0.000 2.327 47 D HA 0.085 4.725 4.640 -0.001 0.000 0.205 47 D C 0.657 176.893 176.300 -0.108 0.000 0.989 47 D CA 0.862 54.806 54.000 -0.093 0.000 0.873 47 D CB 0.364 41.104 40.800 -0.100 0.000 0.955 47 D HN 0.592 nan 8.370 nan 0.000 0.515 48 R N 0.737 121.147 120.500 -0.149 0.000 2.604 48 R HA 0.351 4.690 4.340 -0.001 0.000 0.261 48 R C -1.667 174.538 176.300 -0.160 0.000 1.080 48 R CA -0.532 55.465 56.100 -0.172 0.000 0.917 48 R CB 1.332 31.442 30.300 -0.317 0.000 1.252 48 R HN -0.082 nan 8.270 nan 0.000 0.456 49 I N -0.572 119.944 120.570 -0.091 0.000 2.530 49 I HA 0.573 4.743 4.170 -0.001 0.000 0.297 49 I C -0.564 175.557 176.117 0.007 0.000 1.011 49 I CA -0.817 60.451 61.300 -0.054 0.000 1.107 49 I CB 2.010 40.001 38.000 -0.015 0.000 1.285 49 I HN 0.602 nan 8.210 nan 0.000 0.436 50 E N 5.470 125.688 120.200 0.029 0.000 2.191 50 E HA 0.444 4.793 4.350 -0.001 0.000 0.278 50 E C -1.641 175.026 176.600 0.111 0.000 0.972 50 E CA -0.856 55.621 56.400 0.128 0.000 0.804 50 E CB 2.129 31.932 29.700 0.171 0.000 1.110 50 E HN 0.693 nan 8.360 nan 0.000 0.394 51 L N 5.357 126.658 121.223 0.131 0.000 2.265 51 L HA 0.397 4.737 4.340 -0.001 0.000 0.289 51 L C -1.105 175.827 176.870 0.103 0.000 1.033 51 L CA -0.607 54.291 54.840 0.098 0.000 0.814 51 L CB 0.578 42.692 42.059 0.092 0.000 1.203 51 L HN 0.737 nan 8.230 nan 0.000 0.423 52 c N 1.944 120.595 118.600 0.085 0.000 2.634 52 c HA 0.636 5.205 4.570 -0.001 0.000 0.313 52 c C 0.426 174.552 174.090 0.060 0.000 1.198 52 c CA -0.824 55.557 56.329 0.086 0.000 1.605 52 c CB 1.483 44.053 42.510 0.099 0.000 2.196 52 c HN 0.776 nan 8.230 nan 0.000 0.486 53 S N 0.227 115.960 115.700 0.055 0.000 2.745 53 S HA 0.683 5.153 4.470 -0.001 0.000 0.292 53 S C 0.835 175.458 174.600 0.038 0.000 1.133 53 S CA 0.814 59.036 58.200 0.038 0.000 0.998 53 S CB 0.870 64.089 63.200 0.031 0.000 1.087 53 S HN 2.368 nan 8.310 nan 0.000 0.551 54 G N 1.645 110.461 108.800 0.027 0.000 2.366 54 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.299 54 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.299 54 G C 0.586 175.502 174.900 0.028 0.000 1.020 54 G CA 0.689 45.803 45.100 0.023 0.000 1.026 54 G HN 0.674 nan 8.290 nan 0.000 0.512 55 L N 0.595 121.837 121.223 0.032 0.000 2.043 55 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 55 L C 3.125 180.013 176.870 0.030 0.000 1.075 55 L CA 2.299 57.161 54.840 0.038 0.000 0.752 55 L CB -0.615 41.467 42.059 0.038 0.000 0.891 55 L HN 0.691 nan 8.230 nan 0.000 0.432 56 S N -0.722 114.990 115.700 0.020 0.000 2.488 56 S HA -0.204 4.266 4.470 -0.001 0.000 0.246 56 S C 1.276 175.883 174.600 0.011 0.000 0.992 56 S CA 1.349 59.558 58.200 0.014 0.000 0.963 56 S CB -0.365 62.840 63.200 0.008 0.000 0.754 56 S HN 0.587 nan 8.310 nan 0.000 0.519 57 E N -0.035 120.171 120.200 0.011 0.000 2.624 57 E HA 0.373 4.723 4.350 -0.001 0.000 0.210 57 E C 0.961 177.565 176.600 0.007 0.000 0.997 57 E CA 0.065 56.467 56.400 0.003 0.000 0.999 57 E CB 0.484 30.181 29.700 -0.005 0.000 1.040 57 E HN 0.595 nan 8.360 nan 0.000 0.469 58 G N 1.067 109.879 108.800 0.020 0.000 2.176 58 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.253 58 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.253 58 G C 0.523 175.440 174.900 0.030 0.000 0.979 58 G CA -0.071 45.043 45.100 0.024 0.000 0.641 58 G HN 0.789 nan 8.290 nan 0.000 0.530 59 G N -1.846 106.979 108.800 0.041 0.000 3.438 59 G HA2 0.444 4.403 3.960 -0.001 0.000 0.684 59 G HA3 0.444 4.403 3.960 -0.001 0.000 0.684 59 G C -0.510 174.433 174.900 0.070 0.000 1.192 59 G CA 0.267 45.404 45.100 0.062 0.000 1.013 59 G HN 1.236 nan 8.290 nan 0.000 0.530 60 T N 0.882 115.475 114.554 0.066 0.000 2.942 60 T HA 0.763 5.112 4.350 -0.001 0.000 0.289 60 T C 0.831 175.574 174.700 0.072 0.000 1.044 60 T CA 0.344 62.485 62.100 0.068 0.000 1.023 60 T CB 1.644 70.538 68.868 0.043 0.000 1.123 60 T HN 1.435 nan 8.240 nan 0.000 0.512 61 T N 4.034 118.628 114.554 0.066 0.000 2.817 61 T HA 0.264 4.613 4.350 -0.001 0.000 0.295 61 T C -2.219 172.506 174.700 0.043 0.000 0.958 61 T CA -1.159 60.977 62.100 0.060 0.000 1.157 61 T CB 0.080 68.976 68.868 0.046 0.000 0.898 61 T HN 0.230 nan 8.240 nan 0.000 0.536 62 P HA 0.236 nan 4.420 nan 0.000 0.276 62 P C -0.042 177.268 177.300 0.016 0.000 1.252 62 P CA -0.582 62.537 63.100 0.032 0.000 0.802 62 P CB 0.651 32.375 31.700 0.040 0.000 1.035 63 S N 0.425 116.125 115.700 0.001 0.000 2.596 63 S HA 0.080 4.549 4.470 -0.001 0.000 0.260 63 S C 1.213 175.792 174.600 -0.036 0.000 1.336 63 S CA -0.225 57.963 58.200 -0.020 0.000 0.993 63 S CB 0.038 63.221 63.200 -0.029 0.000 0.923 63 S HN 0.336 nan 8.310 nan 0.000 0.567 64 M N 1.555 121.107 119.600 -0.080 0.000 2.514 64 M HA 0.261 4.741 4.480 -0.001 0.000 0.258 64 M C 1.912 178.094 176.300 -0.197 0.000 1.119 64 M CA 1.221 56.432 55.300 -0.149 0.000 1.111 64 M CB -0.939 31.509 32.600 -0.253 0.000 1.390 64 M HN 0.940 nan 8.290 nan 0.000 0.475 65 G N -0.942 107.769 108.800 -0.149 0.000 2.421 65 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.217 65 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.217 65 G C 1.302 176.164 174.900 -0.063 0.000 1.143 65 G CA 1.083 46.114 45.100 -0.116 0.000 0.784 65 G HN 0.397 nan 8.290 nan 0.000 0.541 66 V N 0.747 120.637 119.914 -0.040 0.000 2.307 66 V HA -0.083 4.037 4.120 -0.001 0.000 0.245 66 V C 2.637 178.728 176.094 -0.005 0.000 1.045 66 V CA 1.190 63.481 62.300 -0.015 0.000 1.024 66 V CB -0.868 30.955 31.823 0.001 0.000 0.651 66 V HN 0.320 nan 8.190 nan 0.000 0.449 67 L N -0.235 120.986 121.223 -0.003 0.000 1.978 67 L HA -0.323 4.016 4.340 -0.001 0.000 0.218 67 L C 2.946 179.830 176.870 0.023 0.000 1.075 67 L CA 2.263 57.117 54.840 0.024 0.000 0.767 67 L CB -0.377 41.708 42.059 0.044 0.000 0.890 67 L HN 0.421 nan 8.230 nan 0.000 0.434 68 Q N -1.095 118.699 119.800 -0.010 0.000 2.030 68 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 68 Q C 2.115 178.121 176.000 0.010 0.000 0.986 68 Q CA 2.106 57.911 55.803 0.004 0.000 0.843 68 Q CB -0.217 28.491 28.738 -0.051 0.000 0.904 68 Q HN 0.472 nan 8.270 nan 0.000 0.420 69 V N 0.112 120.024 119.914 -0.004 0.000 2.307 69 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 69 V C 2.277 178.379 176.094 0.012 0.000 1.045 69 V CA 1.311 63.613 62.300 0.002 0.000 1.024 69 V CB -0.507 31.313 31.823 -0.004 0.000 0.651 69 V HN 0.173 nan 8.190 nan 0.000 0.449 70 V N -0.061 119.862 119.914 0.015 0.000 2.332 70 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 70 V C 2.505 178.617 176.094 0.029 0.000 1.055 70 V CA 2.159 64.472 62.300 0.022 0.000 1.038 70 V CB -0.610 31.230 31.823 0.028 0.000 0.651 70 V HN 0.460 nan 8.190 nan 0.000 0.450 71 K N -0.166 120.255 120.400 0.036 0.000 2.362 71 K HA -0.111 4.208 4.320 -0.001 0.000 0.200 71 K C 1.948 178.569 176.600 0.035 0.000 1.046 71 K CA 1.069 57.382 56.287 0.043 0.000 0.952 71 K CB -0.110 32.424 32.500 0.057 0.000 0.753 71 K HN 0.395 nan 8.250 nan 0.000 0.466 72 Q N -1.123 118.694 119.800 0.028 0.000 2.356 72 Q HA 0.182 4.521 4.340 -0.001 0.000 0.205 72 Q C 0.743 176.754 176.000 0.019 0.000 0.901 72 Q CA 0.419 56.236 55.803 0.023 0.000 0.938 72 Q CB 0.944 29.693 28.738 0.020 0.000 1.081 72 Q HN 0.149 nan 8.270 nan 0.000 0.517 73 S N -0.684 115.027 115.700 0.018 0.000 2.539 73 S HA 0.244 4.714 4.470 -0.001 0.000 0.221 73 S C 0.367 174.975 174.600 0.014 0.000 0.987 73 S CA -0.182 58.027 58.200 0.014 0.000 0.929 73 S CB 1.286 64.493 63.200 0.012 0.000 0.832 73 S HN -0.051 nan 8.310 nan 0.000 0.492 74 V N 1.500 121.425 119.914 0.018 0.000 2.932 74 V HA 0.305 4.425 4.120 -0.001 0.000 0.307 74 V C -0.808 175.299 176.094 0.022 0.000 1.147 74 V CA -0.568 61.743 62.300 0.018 0.000 0.951 74 V CB 2.454 34.288 31.823 0.019 0.000 1.031 74 V HN -0.002 nan 8.190 nan 0.000 0.426 75 Q N 2.562 122.373 119.800 0.018 0.000 2.384 75 Q HA 0.378 4.718 4.340 -0.001 0.000 0.207 75 Q C 0.415 176.429 176.000 0.024 0.000 0.904 75 Q CA 0.360 56.176 55.803 0.020 0.000 0.933 75 Q CB 0.107 28.854 28.738 0.015 0.000 1.077 75 Q HN 0.824 nan 8.270 nan 0.000 0.522 76 I N -1.852 118.730 120.570 0.021 0.000 2.764 76 I HA 0.423 4.593 4.170 -0.001 0.000 0.294 76 I C -2.163 173.980 176.117 0.043 0.000 1.045 76 I CA -2.722 58.590 61.300 0.019 0.000 1.340 76 I CB 0.344 38.343 38.000 -0.003 0.000 1.436 76 I HN -0.211 nan 8.210 nan 0.000 0.567 77 P HA 0.094 nan 4.420 nan 0.000 0.267 77 P C -0.851 176.539 177.300 0.151 0.000 1.200 77 P CA -0.078 63.099 63.100 0.128 0.000 0.772 77 P CB 0.626 32.424 31.700 0.165 0.000 0.855 78 V N 4.567 124.616 119.914 0.225 0.000 2.380 78 V HA 0.318 4.437 4.120 -0.001 0.000 0.286 78 V C -0.205 176.103 176.094 0.358 0.000 1.015 78 V CA -0.332 62.095 62.300 0.212 0.000 0.834 78 V CB 0.117 32.015 31.823 0.125 0.000 1.009 78 V HN 0.447 nan 8.190 nan 0.000 0.428 79 F N 3.123 123.099 119.950 0.044 0.000 2.375 79 F HA 0.582 5.108 4.527 -0.001 0.000 0.333 79 F C 0.313 176.155 175.800 0.071 0.000 1.104 79 F CA -0.796 57.240 58.000 0.060 0.000 1.149 79 F CB 1.820 40.861 39.000 0.067 0.000 1.190 79 F HN 0.165 nan 8.300 nan 0.000 0.533 80 V N 4.597 124.629 119.914 0.197 0.000 2.555 80 V HA 0.255 4.375 4.120 -0.001 0.000 0.302 80 V C 0.038 176.229 176.094 0.161 0.000 1.038 80 V CA -0.961 61.429 62.300 0.149 0.000 0.887 80 V CB 1.857 33.736 31.823 0.094 0.000 0.991 80 V HN 0.639 nan 8.190 nan 0.000 0.434 81 M N 4.861 124.558 119.600 0.162 0.000 2.211 81 M HA 0.489 4.968 4.480 -0.001 0.000 0.356 81 M C -0.769 175.625 176.300 0.156 0.000 1.216 81 M CA 0.055 55.466 55.300 0.184 0.000 1.134 81 M CB 0.858 33.562 32.600 0.174 0.000 1.564 81 M HN 0.481 nan 8.290 nan 0.000 0.463 82 I N 4.578 125.263 120.570 0.192 0.000 2.495 82 I HA 0.382 4.552 4.170 -0.001 0.000 0.277 82 I C -0.309 175.896 176.117 0.148 0.000 1.045 82 I CA -0.232 61.141 61.300 0.122 0.000 1.135 82 I CB 0.970 39.008 38.000 0.062 0.000 1.241 82 I HN 0.595 nan 8.210 nan 0.000 0.469 83 R N 8.024 128.589 120.500 0.109 0.000 2.585 83 R HA 0.324 4.664 4.340 -0.001 0.000 0.288 83 R C -2.528 173.809 176.300 0.062 0.000 1.194 83 R CA -1.003 55.185 56.100 0.147 0.000 1.006 83 R CB 2.171 32.630 30.300 0.265 0.000 1.229 83 R HN 0.123 nan 8.270 nan 0.000 0.412 84 P HA 0.045 nan 4.420 nan 0.000 0.255 84 P C -0.973 176.347 177.300 0.034 0.000 1.248 84 P CA 0.285 63.378 63.100 -0.011 0.000 0.807 84 P CB 0.296 31.950 31.700 -0.076 0.000 1.150 85 R N -3.495 117.047 120.500 0.071 0.000 2.829 85 R HA 0.598 4.938 4.340 -0.001 0.000 0.283 85 R C -0.079 176.235 176.300 0.024 0.000 1.013 85 R CA -0.942 55.184 56.100 0.044 0.000 0.848 85 R CB -0.358 29.964 30.300 0.038 0.000 1.291 85 R HN -0.162 nan 8.270 nan 0.000 0.496 86 G N -0.381 108.407 108.800 -0.020 0.000 2.570 86 G HA2 0.501 4.461 3.960 -0.001 0.000 0.276 86 G HA3 0.501 4.461 3.960 -0.001 0.000 0.276 86 G C 0.489 175.298 174.900 -0.151 0.000 1.346 86 G CA -0.007 45.047 45.100 -0.076 0.000 1.034 86 G HN 1.227 nan 8.290 nan 0.000 0.512 87 G N -0.401 108.269 108.800 -0.217 0.000 2.568 87 G HA2 0.093 4.053 3.960 -0.001 0.000 0.222 87 G HA3 0.093 4.053 3.960 -0.001 0.000 0.222 87 G C 0.041 174.603 174.900 -0.564 0.000 1.321 87 G CA 0.704 45.639 45.100 -0.276 0.000 0.893 87 G HN 1.423 nan 8.290 nan 0.000 0.569 88 D N -0.680 119.437 120.400 -0.471 0.000 2.372 88 D HA 0.482 5.122 4.640 -0.001 0.000 0.243 88 D C 0.525 176.275 176.300 -0.917 0.000 1.297 88 D CA 0.014 53.660 54.000 -0.589 0.000 0.958 88 D CB 0.036 40.684 40.800 -0.253 0.000 1.114 88 D HN 0.468 nan 8.370 nan 0.000 0.496 89 F N -1.317 118.442 119.950 -0.317 0.000 2.841 89 F HA 0.276 4.803 4.527 -0.001 0.000 0.358 89 F C -0.137 175.234 175.800 -0.715 0.000 1.261 89 F CA -0.682 56.934 58.000 -0.640 0.000 1.233 89 F CB 0.310 39.215 39.000 -0.158 0.000 1.008 89 F HN 0.080 nan 8.300 nan 0.000 0.507 90 L N 2.237 123.175 121.223 -0.475 0.000 2.321 90 L HA 0.408 4.748 4.340 -0.001 0.000 0.272 90 L C -1.196 175.543 176.870 -0.218 0.000 1.050 90 L CA -0.550 54.152 54.840 -0.230 0.000 0.893 90 L CB 0.266 42.263 42.059 -0.104 0.000 1.272 90 L HN 0.115 nan 8.230 nan 0.000 0.435 91 Y N 1.389 121.744 120.300 0.092 0.000 2.308 91 Y HA 0.246 4.796 4.550 -0.001 0.000 0.329 91 Y C 1.122 177.049 175.900 0.045 0.000 1.111 91 Y CA -0.497 57.641 58.100 0.063 0.000 1.179 91 Y CB 1.536 40.042 38.460 0.077 0.000 1.201 91 Y HN 0.568 nan 8.280 nan 0.000 0.483 92 S N 0.445 116.265 115.700 0.200 0.000 2.634 92 S HA 0.105 4.575 4.470 -0.001 0.000 0.261 92 S C 0.618 175.276 174.600 0.097 0.000 1.271 92 S CA -0.572 57.697 58.200 0.114 0.000 0.985 92 S CB 0.796 64.043 63.200 0.078 0.000 0.968 92 S HN 0.646 nan 8.310 nan 0.000 0.568 93 D N 0.718 121.155 120.400 0.062 0.000 2.123 93 D HA -0.078 4.562 4.640 -0.001 0.000 0.196 93 D C 2.075 178.390 176.300 0.026 0.000 0.992 93 D CA 1.399 55.424 54.000 0.042 0.000 0.833 93 D CB -0.279 40.540 40.800 0.030 0.000 0.954 93 D HN 0.560 nan 8.370 nan 0.000 0.455 94 R N 0.394 120.909 120.500 0.025 0.000 2.189 94 R HA -0.030 4.310 4.340 -0.001 0.000 0.223 94 R C 2.089 178.390 176.300 0.002 0.000 1.092 94 R CA 0.699 56.806 56.100 0.011 0.000 0.989 94 R CB 0.049 30.357 30.300 0.013 0.000 0.876 94 R HN 0.315 nan 8.270 nan 0.000 0.457 95 E N 0.673 120.885 120.200 0.019 0.000 2.112 95 E HA -0.106 4.244 4.350 -0.001 0.000 0.190 95 E C 2.049 178.594 176.600 -0.091 0.000 0.979 95 E CA 0.966 57.358 56.400 -0.013 0.000 0.814 95 E CB 0.028 29.774 29.700 0.076 0.000 0.762 95 E HN 0.396 nan 8.360 nan 0.000 0.460 96 I N 0.077 120.620 120.570 -0.044 0.000 2.394 96 I HA -0.179 3.991 4.170 -0.001 0.000 0.251 96 I C 2.036 178.101 176.117 -0.088 0.000 1.136 96 I CA 1.468 62.717 61.300 -0.086 0.000 1.425 96 I CB -0.772 37.219 38.000 -0.016 0.000 1.079 96 I HN 0.060 nan 8.210 nan 0.000 0.425 97 E N 2.031 122.200 120.200 -0.052 0.000 2.204 97 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 97 E C 2.108 178.673 176.600 -0.058 0.000 0.989 97 E CA 1.094 57.465 56.400 -0.048 0.000 0.824 97 E CB -0.478 29.206 29.700 -0.027 0.000 0.756 97 E HN 0.432 nan 8.360 nan 0.000 0.477 98 V N 1.465 121.339 119.914 -0.066 0.000 2.323 98 V HA -0.231 3.889 4.120 -0.001 0.000 0.244 98 V C 2.480 178.518 176.094 -0.092 0.000 1.041 98 V CA 1.917 64.178 62.300 -0.066 0.000 1.025 98 V CB -0.430 31.358 31.823 -0.058 0.000 0.656 98 V HN 0.297 nan 8.190 nan 0.000 0.451 99 M N -0.535 118.978 119.600 -0.146 0.000 2.080 99 M HA -0.251 4.229 4.480 -0.001 0.000 0.260 99 M C 2.290 178.497 176.300 -0.155 0.000 1.068 99 M CA 2.019 57.209 55.300 -0.183 0.000 1.109 99 M CB -0.520 31.904 32.600 -0.294 0.000 1.342 99 M HN 0.206 nan 8.290 nan 0.000 0.405 100 K N 0.121 120.437 120.400 -0.140 0.000 2.103 100 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 100 K C 2.065 178.616 176.600 -0.080 0.000 1.048 100 K CA 1.489 57.707 56.287 -0.116 0.000 0.930 100 K CB -0.272 32.172 32.500 -0.093 0.000 0.716 100 K HN 0.323 nan 8.250 nan 0.000 0.444 101 A N 1.638 124.421 122.820 -0.062 0.000 1.898 101 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 101 A C 1.714 179.283 177.584 -0.026 0.000 1.181 101 A CA 1.656 53.671 52.037 -0.037 0.000 0.620 101 A CB -0.339 18.645 19.000 -0.026 0.000 0.819 101 A HN 0.161 nan 8.150 nan 0.000 0.442 102 D N -0.024 120.357 120.400 -0.031 0.000 2.144 102 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 102 D C 1.869 178.161 176.300 -0.012 0.000 0.984 102 D CA 1.065 55.058 54.000 -0.011 0.000 0.834 102 D CB -0.223 40.566 40.800 -0.019 0.000 0.955 102 D HN 0.513 nan 8.370 nan 0.000 0.465 103 I N 0.910 121.451 120.570 -0.048 0.000 2.179 103 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 103 I C 2.533 178.626 176.117 -0.041 0.000 1.088 103 I CA 1.108 62.377 61.300 -0.052 0.000 1.357 103 I CB -0.078 37.865 38.000 -0.096 0.000 1.051 103 I HN -0.095 nan 8.210 nan 0.000 0.409 104 R N -0.003 120.470 120.500 -0.045 0.000 2.081 104 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 104 R C 2.192 178.462 176.300 -0.050 0.000 1.131 104 R CA 1.117 57.187 56.100 -0.051 0.000 0.960 104 R CB -0.450 29.820 30.300 -0.050 0.000 0.856 104 R HN 0.189 nan 8.270 nan 0.000 0.436 105 L N 0.583 121.804 121.223 -0.004 0.000 2.083 105 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 105 L C 2.420 179.360 176.870 0.117 0.000 1.083 105 L CA 1.773 56.651 54.840 0.063 0.000 0.752 105 L CB -1.070 41.083 42.059 0.157 0.000 0.899 105 L HN 0.190 nan 8.230 nan 0.000 0.433 106 A N -0.986 121.883 122.820 0.081 0.000 1.930 106 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 106 A C 2.309 179.908 177.584 0.025 0.000 1.175 106 A CA 1.213 53.300 52.037 0.084 0.000 0.627 106 A CB -0.272 18.758 19.000 0.050 0.000 0.815 106 A HN 0.288 nan 8.150 nan 0.000 0.443 107 K N -0.212 120.170 120.400 -0.029 0.000 1.985 107 K HA -0.097 4.222 4.320 -0.001 0.000 0.210 107 K C 1.998 178.536 176.600 -0.102 0.000 1.047 107 K CA 1.177 57.427 56.287 -0.061 0.000 0.932 107 K CB -0.902 31.555 32.500 -0.073 0.000 0.716 107 K HN 0.498 nan 8.250 nan 0.000 0.439 108 L N 0.339 121.449 121.223 -0.188 0.000 2.034 108 L HA -0.253 4.086 4.340 -0.001 0.000 0.217 108 L C 1.957 178.562 176.870 -0.442 0.000 1.077 108 L CA 1.837 56.445 54.840 -0.386 0.000 0.769 108 L CB -0.258 41.418 42.059 -0.638 0.000 0.890 108 L HN 0.264 nan 8.230 nan 0.000 0.435 109 Y N -1.291 119.004 120.300 -0.008 0.000 2.466 109 Y HA 0.189 4.739 4.550 -0.000 0.000 0.272 109 Y C 1.496 177.397 175.900 0.002 0.000 1.169 109 Y CA 0.374 58.473 58.100 -0.002 0.000 1.285 109 Y CB 0.576 39.036 38.460 0.000 0.000 1.078 109 Y HN 0.354 nan 8.280 nan 0.000 0.523 110 G N -0.374 108.470 108.800 0.073 0.000 2.159 110 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.170 110 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.170 110 G C 0.225 175.152 174.900 0.045 0.000 1.007 110 G CA -0.447 44.684 45.100 0.052 0.000 0.672 110 G HN 0.491 nan 8.290 nan 0.000 0.507 111 A N 0.230 123.073 122.820 0.037 0.000 2.520 111 A HA 0.484 4.803 4.320 -0.001 0.000 0.235 111 A C 0.973 178.543 177.584 -0.025 0.000 1.065 111 A CA 1.069 53.117 52.037 0.018 0.000 0.764 111 A CB 0.262 19.261 19.000 -0.001 0.000 1.002 111 A HN 0.246 nan 8.150 nan 0.000 0.502 112 D N 0.650 121.035 120.400 -0.025 0.000 2.398 112 D HA 0.305 4.945 4.640 -0.001 0.000 0.210 112 D C 0.617 176.701 176.300 -0.360 0.000 1.094 112 D CA 1.232 55.203 54.000 -0.047 0.000 0.839 112 D CB 0.744 41.624 40.800 0.133 0.000 0.963 112 D HN 0.782 nan 8.370 nan 0.000 0.506 113 G N 0.300 108.689 108.800 -0.685 0.000 2.547 113 G HA2 0.514 4.474 3.960 -0.001 0.000 0.291 113 G HA3 0.514 4.474 3.960 -0.001 0.000 0.291 113 G C -1.903 172.579 174.900 -0.696 0.000 1.471 113 G CA -0.714 43.564 45.100 -1.369 0.000 0.798 113 G HN -0.001 nan 8.290 nan 0.000 0.504 114 L N -0.326 120.656 121.223 -0.402 0.000 2.354 114 L HA 0.814 5.153 4.340 -0.001 0.000 0.264 114 L C -0.419 176.527 176.870 0.128 0.000 1.008 114 L CA -1.195 53.626 54.840 -0.032 0.000 0.819 114 L CB 2.544 44.641 42.059 0.064 0.000 1.339 114 L HN 0.391 nan 8.230 nan 0.000 0.420 115 V N 2.071 122.116 119.914 0.220 0.000 2.588 115 V HA 0.717 4.837 4.120 -0.001 0.000 0.304 115 V C -0.731 175.484 176.094 0.203 0.000 1.042 115 V CA -0.574 61.837 62.300 0.185 0.000 0.877 115 V CB 1.521 33.484 31.823 0.234 0.000 0.996 115 V HN 0.690 nan 8.190 nan 0.000 0.425 116 F N 1.308 121.116 119.950 -0.236 0.000 2.900 116 F HA 0.948 5.474 4.527 -0.001 0.000 0.321 116 F C -0.351 174.720 175.800 -1.214 0.000 1.160 116 F CA -0.518 57.173 58.000 -0.516 0.000 0.890 116 F CB 1.424 40.348 39.000 -0.127 0.000 1.334 116 F HN 0.832 nan 8.300 nan 0.000 0.459 117 G N 0.160 108.453 108.800 -0.845 0.000 2.732 117 G HA2 0.848 4.808 3.960 -0.001 0.000 0.296 117 G HA3 0.848 4.808 3.960 -0.001 0.000 0.296 117 G C -2.393 172.542 174.900 0.057 0.000 1.448 117 G CA -0.416 43.982 45.100 -1.169 0.000 0.911 117 G HN 1.654 nan 8.290 nan 0.000 0.528 118 A N 1.168 124.149 122.820 0.268 0.000 2.517 118 A HA 0.854 5.174 4.320 -0.001 0.000 0.297 118 A C -1.166 176.636 177.584 0.364 0.000 1.050 118 A CA -0.493 51.803 52.037 0.432 0.000 0.694 118 A CB 1.244 20.565 19.000 0.535 0.000 1.277 118 A HN 0.852 nan 8.150 nan 0.000 0.400 119 L N 1.343 122.711 121.223 0.242 0.000 2.350 119 L HA 0.688 5.028 4.340 -0.001 0.000 0.260 119 L C 0.723 177.666 176.870 0.121 0.000 1.015 119 L CA -0.917 54.032 54.840 0.181 0.000 0.821 119 L CB 2.629 44.778 42.059 0.150 0.000 1.370 119 L HN 0.937 nan 8.230 nan 0.000 0.416 120 T N -3.491 111.120 114.554 0.094 0.000 2.824 120 T HA 0.226 4.576 4.350 -0.001 0.000 0.277 120 T C 0.849 175.549 174.700 -0.001 0.000 0.975 120 T CA -0.656 61.478 62.100 0.056 0.000 0.966 120 T CB 1.092 70.001 68.868 0.068 0.000 1.054 120 T HN 0.668 nan 8.240 nan 0.000 0.533 121 E N 0.547 120.736 120.200 -0.018 0.000 2.118 121 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 121 E C 1.416 177.955 176.600 -0.101 0.000 0.992 121 E CA 1.497 57.869 56.400 -0.045 0.000 0.804 121 E CB -0.208 29.470 29.700 -0.036 0.000 0.741 121 E HN 0.662 nan 8.360 nan 0.000 0.458 122 D N -0.152 120.144 120.400 -0.173 0.000 2.371 122 D HA -0.036 4.604 4.640 -0.001 0.000 0.221 122 D C 1.152 177.185 176.300 -0.445 0.000 0.986 122 D CA 0.982 54.773 54.000 -0.347 0.000 0.899 122 D CB 0.224 40.705 40.800 -0.531 0.000 0.902 122 D HN 0.357 nan 8.370 nan 0.000 0.530 123 G N 1.443 110.091 108.800 -0.254 0.000 2.149 123 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.235 123 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.235 123 G C -0.032 174.828 174.900 -0.067 0.000 1.018 123 G CA -0.233 44.792 45.100 -0.126 0.000 0.728 123 G HN 0.368 nan 8.290 nan 0.000 0.508 124 H N -0.646 118.448 119.070 0.041 0.000 2.525 124 H HA 0.590 5.146 4.556 -0.000 0.000 0.340 124 H C 1.168 176.506 175.328 0.015 0.000 1.168 124 H CA -0.740 55.317 56.048 0.015 0.000 1.247 124 H CB 1.273 31.054 29.762 0.032 0.000 1.568 124 H HN 0.581 nan 8.280 nan 0.000 0.536 125 I N -0.225 120.410 120.570 0.109 0.000 2.648 125 I HA 0.034 4.204 4.170 -0.001 0.000 0.284 125 I C 0.361 176.557 176.117 0.132 0.000 1.153 125 I CA -0.121 61.223 61.300 0.073 0.000 1.426 125 I CB 0.466 38.374 38.000 -0.153 0.000 1.381 125 I HN 0.295 nan 8.210 nan 0.000 0.571 126 D N 6.399 126.914 120.400 0.192 0.000 2.470 126 D HA 0.082 4.722 4.640 -0.001 0.000 0.226 126 D C 0.824 177.243 176.300 0.198 0.000 1.196 126 D CA 0.031 54.145 54.000 0.190 0.000 0.979 126 D CB 0.650 41.578 40.800 0.213 0.000 1.059 126 D HN 0.669 nan 8.370 nan 0.000 0.515 127 K N 1.877 122.365 120.400 0.146 0.000 2.034 127 K HA -0.214 4.105 4.320 -0.001 0.000 0.214 127 K C 1.661 178.349 176.600 0.147 0.000 1.051 127 K CA 1.183 57.553 56.287 0.140 0.000 0.931 127 K CB 0.157 32.711 32.500 0.090 0.000 0.715 127 K HN 0.475 nan 8.250 nan 0.000 0.446 128 E N 0.851 121.124 120.200 0.121 0.000 2.049 128 E HA -0.213 4.137 4.350 -0.001 0.000 0.198 128 E C 2.113 178.785 176.600 0.120 0.000 1.007 128 E CA 1.085 57.547 56.400 0.102 0.000 0.809 128 E CB -0.048 29.702 29.700 0.085 0.000 0.749 128 E HN 0.249 nan 8.360 nan 0.000 0.450 129 L N 0.266 121.581 121.223 0.154 0.000 2.056 129 L HA -0.203 4.137 4.340 -0.001 0.000 0.207 129 L C 2.569 179.568 176.870 0.215 0.000 1.078 129 L CA 0.955 55.893 54.840 0.163 0.000 0.749 129 L CB -0.202 41.980 42.059 0.204 0.000 0.901 129 L HN 0.387 nan 8.230 nan 0.000 0.433 130 C N -0.343 119.161 119.300 0.340 0.000 2.413 130 C HA -0.241 4.219 4.460 -0.001 0.000 0.276 130 C C 2.817 177.989 174.990 0.304 0.000 1.248 130 C CA 0.896 60.226 59.018 0.520 0.000 1.742 130 C CB -0.745 27.373 27.740 0.630 0.000 2.017 130 C HN 0.514 nan 8.230 nan 0.000 0.481 131 M N 0.429 120.140 119.600 0.185 0.000 2.065 131 M HA -0.173 4.306 4.480 -0.001 0.000 0.259 131 M C 2.458 178.789 176.300 0.051 0.000 1.069 131 M CA 1.846 57.201 55.300 0.091 0.000 1.110 131 M CB -0.796 31.847 32.600 0.072 0.000 1.328 131 M HN 0.383 nan 8.290 nan 0.000 0.405 132 S N 1.123 116.852 115.700 0.048 0.000 2.369 132 S HA -0.175 4.295 4.470 -0.001 0.000 0.225 132 S C 1.870 176.449 174.600 -0.035 0.000 1.043 132 S CA 1.478 59.682 58.200 0.006 0.000 1.074 132 S CB -0.630 62.573 63.200 0.005 0.000 0.962 132 S HN 0.365 nan 8.310 nan 0.000 0.433 133 L N 0.788 121.973 121.223 -0.064 0.000 2.046 133 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 133 L C 2.702 179.506 176.870 -0.110 0.000 1.077 133 L CA 0.896 55.604 54.840 -0.220 0.000 0.747 133 L CB -0.515 41.162 42.059 -0.637 0.000 0.896 133 L HN 0.309 nan 8.230 nan 0.000 0.432 134 M N -0.308 119.308 119.600 0.026 0.000 2.082 134 M HA -0.245 4.234 4.480 -0.001 0.000 0.258 134 M C 2.600 178.872 176.300 -0.046 0.000 1.069 134 M CA 2.126 57.419 55.300 -0.011 0.000 1.102 134 M CB -1.132 31.415 32.600 -0.089 0.000 1.336 134 M HN 0.356 nan 8.290 nan 0.000 0.404 135 A N -0.152 122.644 122.820 -0.040 0.000 1.986 135 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 135 A C 2.102 179.656 177.584 -0.049 0.000 1.171 135 A CA 1.578 53.590 52.037 -0.041 0.000 0.640 135 A CB -0.789 18.192 19.000 -0.030 0.000 0.811 135 A HN 0.518 nan 8.150 nan 0.000 0.451 136 I N -1.554 118.980 120.570 -0.061 0.000 3.035 136 I HA -0.125 4.045 4.170 -0.001 0.000 0.271 136 I C 2.076 178.154 176.117 -0.065 0.000 1.190 136 I CA 0.245 61.505 61.300 -0.066 0.000 1.472 136 I CB -0.064 37.887 38.000 -0.081 0.000 1.116 136 I HN 0.327 nan 8.210 nan 0.000 0.443 137 C N 0.390 119.654 119.300 -0.060 0.000 2.440 137 C HA -0.027 4.433 4.460 -0.001 0.000 0.278 137 C C 1.589 176.544 174.990 -0.058 0.000 1.295 137 C CA -0.174 58.815 59.018 -0.048 0.000 1.738 137 C CB -1.182 26.555 27.740 -0.004 0.000 1.987 137 C HN 0.315 nan 8.230 nan 0.000 0.492 138 R N 1.641 122.107 120.500 -0.057 0.000 2.566 138 R HA 0.004 4.344 4.340 -0.001 0.000 0.273 138 R C -1.201 175.068 176.300 -0.052 0.000 0.981 138 R CA 0.168 56.235 56.100 -0.056 0.000 1.091 138 R CB 0.264 30.533 30.300 -0.051 0.000 0.924 138 R HN 0.407 nan 8.270 nan 0.000 0.411 139 P HA -0.016 nan 4.420 nan 0.000 0.251 139 P C -0.254 177.011 177.300 -0.058 0.000 1.223 139 P CA 0.387 63.459 63.100 -0.047 0.000 0.796 139 P CB 0.379 32.056 31.700 -0.038 0.000 1.068 140 L N 2.791 123.968 121.223 -0.077 0.000 2.514 140 L HA 0.126 4.466 4.340 -0.001 0.000 0.280 140 L C -1.631 175.165 176.870 -0.123 0.000 1.223 140 L CA -1.624 53.146 54.840 -0.116 0.000 0.864 140 L CB -0.664 41.300 42.059 -0.157 0.000 1.118 140 L HN -0.044 nan 8.230 nan 0.000 0.494 141 P HA 0.133 nan 4.420 nan 0.000 0.271 141 P C -0.823 176.399 177.300 -0.129 0.000 1.216 141 P CA -0.176 62.878 63.100 -0.077 0.000 0.776 141 P CB 1.290 33.013 31.700 0.039 0.000 0.881 142 V N 2.625 122.531 119.914 -0.014 0.000 2.628 142 V HA 0.490 4.610 4.120 -0.001 0.000 0.306 142 V C 0.582 176.818 176.094 0.236 0.000 1.045 142 V CA -0.455 61.879 62.300 0.058 0.000 0.905 142 V CB 1.904 33.725 31.823 -0.003 0.000 0.997 142 V HN 0.754 nan 8.190 nan 0.000 0.436 143 T N 1.080 115.785 114.554 0.251 0.000 2.779 143 T HA 0.596 4.946 4.350 -0.001 0.000 0.280 143 T C -0.810 173.920 174.700 0.050 0.000 0.987 143 T CA -0.383 61.854 62.100 0.227 0.000 0.966 143 T CB 0.870 69.877 68.868 0.231 0.000 0.933 143 T HN 0.354 nan 8.240 nan 0.000 0.442 144 F N 6.315 126.102 119.950 -0.272 0.000 2.471 144 F HA 0.320 4.847 4.527 -0.001 0.000 0.365 144 F C 1.121 176.703 175.800 -0.363 0.000 1.095 144 F CA -0.241 57.347 58.000 -0.686 0.000 1.174 144 F CB 0.308 38.580 39.000 -1.214 0.000 1.105 144 F HN 0.913 nan 8.300 nan 0.000 0.535 145 H N 4.396 123.119 119.070 -0.580 0.000 2.127 145 H HA 0.376 4.932 4.556 0.000 0.000 0.273 145 H C 1.033 176.190 175.328 -0.285 0.000 1.686 145 H CA -0.347 55.504 56.048 -0.328 0.000 1.464 145 H CB 0.020 29.643 29.762 -0.231 0.000 1.739 145 H HN 0.461 nan 8.280 nan 0.000 0.687 146 R N -0.348 120.129 120.500 -0.039 0.000 2.328 146 R HA 0.039 4.379 4.340 -0.001 0.000 0.207 146 R C 1.993 178.173 176.300 -0.201 0.000 1.056 146 R CA 0.758 56.805 56.100 -0.088 0.000 1.016 146 R CB -1.030 29.205 30.300 -0.109 0.000 0.872 146 R HN 0.721 nan 8.270 nan 0.000 0.471 147 A N 0.877 123.386 122.820 -0.519 0.000 1.997 147 A HA -0.234 4.086 4.320 -0.001 0.000 0.221 147 A C 1.898 179.378 177.584 -0.173 0.000 1.172 147 A CA 1.288 52.742 52.037 -0.971 0.000 0.645 147 A CB -0.721 17.611 19.000 -1.114 0.000 0.813 147 A HN 0.391 nan 8.150 nan 0.000 0.454 148 F N 0.956 120.903 119.950 -0.005 0.000 2.216 148 F HA -0.158 4.369 4.527 -0.001 0.000 0.300 148 F C 1.490 177.300 175.800 0.017 0.000 1.085 148 F CA 1.864 59.932 58.000 0.114 0.000 1.326 148 F CB -0.024 39.053 39.000 0.129 0.000 1.027 148 F HN 0.231 nan 8.300 nan 0.000 0.497 149 D N -0.051 120.433 120.400 0.140 0.000 2.350 149 D HA -0.079 4.561 4.640 -0.001 0.000 0.216 149 D C 1.673 177.964 176.300 -0.014 0.000 0.968 149 D CA 0.728 54.773 54.000 0.075 0.000 0.894 149 D CB -0.006 40.858 40.800 0.105 0.000 0.909 149 D HN 0.327 nan 8.370 nan 0.000 0.520 150 M N 0.521 120.103 119.600 -0.030 0.000 2.453 150 M HA 0.119 4.599 4.480 -0.001 0.000 0.239 150 M C 0.177 176.452 176.300 -0.042 0.000 1.151 150 M CA -0.223 55.081 55.300 0.006 0.000 0.989 150 M CB 0.058 32.725 32.600 0.111 0.000 1.548 150 M HN -0.315 nan 8.290 nan 0.000 0.479 151 V N 0.685 120.504 119.914 -0.159 0.000 2.834 151 V HA 0.004 4.123 4.120 -0.001 0.000 0.301 151 V C 1.917 177.964 176.094 -0.078 0.000 1.066 151 V CA -0.241 61.957 62.300 -0.169 0.000 1.052 151 V CB 1.191 32.765 31.823 -0.416 0.000 1.021 151 V HN 0.503 nan 8.190 nan 0.000 0.480 152 H N 2.146 121.175 119.070 -0.069 0.000 2.333 152 H HA -0.040 4.516 4.556 -0.001 0.000 0.302 152 H C 0.214 175.529 175.328 -0.023 0.000 1.075 152 H CA 1.483 57.516 56.048 -0.026 0.000 1.348 152 H CB 0.563 30.329 29.762 0.008 0.000 1.393 152 H HN 0.664 nan 8.280 nan 0.000 0.509 153 D N 0.912 121.061 120.400 -0.417 0.000 2.432 153 D HA 0.170 4.810 4.640 -0.001 0.000 0.265 153 D C -1.685 174.447 176.300 -0.281 0.000 1.160 153 D CA -2.479 51.252 54.000 -0.449 0.000 0.911 153 D CB 1.389 41.870 40.800 -0.532 0.000 1.052 153 D HN 0.140 nan 8.370 nan 0.000 0.508 154 P HA -0.193 nan 4.420 nan 0.000 0.215 154 P C 1.795 179.114 177.300 0.031 0.000 1.157 154 P CA 1.025 63.989 63.100 -0.227 0.000 0.868 154 P CB 0.184 31.834 31.700 -0.083 0.000 0.788 155 M N -0.577 119.023 119.600 -0.001 0.000 2.108 155 M HA -0.117 4.363 4.480 -0.001 0.000 0.261 155 M C 2.276 178.567 176.300 -0.015 0.000 1.066 155 M CA 2.017 57.324 55.300 0.012 0.000 1.107 155 M CB -1.911 30.681 32.600 -0.013 0.000 1.356 155 M HN -0.058 nan 8.290 nan 0.000 0.406 156 A N 0.269 123.048 122.820 -0.069 0.000 1.872 156 A HA 0.083 4.402 4.320 -0.001 0.000 0.214 156 A C 2.496 180.038 177.584 -0.071 0.000 1.187 156 A CA 1.947 53.933 52.037 -0.084 0.000 0.614 156 A CB -0.989 17.929 19.000 -0.138 0.000 0.826 156 A HN 0.456 nan 8.150 nan 0.000 0.442 157 A N -0.148 122.619 122.820 -0.088 0.000 1.884 157 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 157 A C 2.189 179.796 177.584 0.039 0.000 1.197 157 A CA 2.017 54.009 52.037 -0.076 0.000 0.637 157 A CB -0.866 17.988 19.000 -0.244 0.000 0.827 157 A HN 0.808 nan 8.150 nan 0.000 0.450 158 L N -0.454 120.874 121.223 0.175 0.000 2.042 158 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 158 L C 2.392 179.257 176.870 -0.009 0.000 1.076 158 L CA 2.613 57.503 54.840 0.084 0.000 0.749 158 L CB -0.503 41.597 42.059 0.067 0.000 0.893 158 L HN 0.485 nan 8.230 nan 0.000 0.432 159 E N -0.605 119.590 120.200 -0.008 0.000 2.070 159 E HA -0.277 4.072 4.350 -0.001 0.000 0.197 159 E C 2.197 178.782 176.600 -0.024 0.000 1.004 159 E CA 2.073 58.462 56.400 -0.020 0.000 0.805 159 E CB -0.354 29.331 29.700 -0.025 0.000 0.744 159 E HN 0.694 nan 8.360 nan 0.000 0.451 160 T N -0.659 113.870 114.554 -0.041 0.000 2.904 160 T HA -0.046 4.304 4.350 -0.001 0.000 0.267 160 T C 2.283 176.969 174.700 -0.024 0.000 1.059 160 T CA 0.913 62.992 62.100 -0.035 0.000 1.137 160 T CB -0.267 68.575 68.868 -0.044 0.000 0.879 160 T HN 0.123 nan 8.240 nan 0.000 0.467 161 L N 0.417 121.583 121.223 -0.095 0.000 2.083 161 L HA 0.004 4.344 4.340 -0.001 0.000 0.209 161 L C 2.835 179.754 176.870 0.082 0.000 1.083 161 L CA 0.883 55.678 54.840 -0.075 0.000 0.752 161 L CB -0.740 41.112 42.059 -0.345 0.000 0.899 161 L HN 0.286 nan 8.230 nan 0.000 0.433 162 L N 0.015 121.248 121.223 0.017 0.000 1.989 162 L HA -0.256 4.084 4.340 -0.001 0.000 0.211 162 L C 2.685 179.578 176.870 0.039 0.000 1.071 162 L CA 2.684 57.540 54.840 0.027 0.000 0.749 162 L CB -0.862 41.197 42.059 0.000 0.000 0.890 162 L HN 0.375 nan 8.230 nan 0.000 0.431 163 T N -0.821 113.750 114.554 0.029 0.000 2.929 163 T HA -0.144 4.205 4.350 -0.001 0.000 0.271 163 T C 2.004 176.728 174.700 0.041 0.000 1.085 163 T CA 0.897 63.013 62.100 0.027 0.000 1.125 163 T CB -0.082 68.795 68.868 0.015 0.000 0.874 163 T HN 0.354 nan 8.240 nan 0.000 0.494 164 L N -0.170 121.101 121.223 0.080 0.000 2.341 164 L HA 0.283 4.622 4.340 -0.001 0.000 0.214 164 L C 2.126 179.009 176.870 0.021 0.000 1.115 164 L CA 0.724 55.616 54.840 0.086 0.000 0.820 164 L CB -0.334 41.851 42.059 0.209 0.000 0.944 164 L HN 0.569 nan 8.230 nan 0.000 0.452 165 G N -0.589 108.245 108.800 0.057 0.000 2.144 165 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 165 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 165 G C 0.094 174.989 174.900 -0.009 0.000 0.988 165 G CA -0.628 44.473 45.100 0.002 0.000 0.659 165 G HN 0.108 nan 8.290 nan 0.000 0.522 166 F N 1.876 121.818 119.950 -0.012 0.000 2.578 166 F HA 0.247 4.774 4.527 -0.000 0.000 0.376 166 F C 1.944 177.740 175.800 -0.007 0.000 1.085 166 F CA 0.521 58.514 58.000 -0.011 0.000 1.260 166 F CB 0.698 39.680 39.000 -0.031 0.000 1.095 166 F HN 0.155 nan 8.300 nan 0.000 0.573 167 E N 2.850 123.158 120.200 0.180 0.000 2.152 167 E HA -0.046 4.304 4.350 -0.001 0.000 0.192 167 E C 0.371 177.041 176.600 0.118 0.000 0.983 167 E CA 0.984 57.459 56.400 0.125 0.000 0.818 167 E CB 0.122 29.894 29.700 0.120 0.000 0.758 167 E HN 0.586 nan 8.360 nan 0.000 0.467 168 R N -0.114 120.477 120.500 0.151 0.000 2.740 168 R HA 0.522 4.862 4.340 -0.001 0.000 0.273 168 R C -1.266 175.050 176.300 0.028 0.000 0.998 168 R CA -0.577 55.571 56.100 0.079 0.000 0.900 168 R CB 2.716 33.075 30.300 0.099 0.000 1.223 168 R HN -0.175 nan 8.270 nan 0.000 0.466 169 V N 2.409 122.282 119.914 -0.070 0.000 2.656 169 V HA 0.443 4.563 4.120 -0.001 0.000 0.307 169 V C -0.516 175.497 176.094 -0.135 0.000 1.051 169 V CA -0.911 61.298 62.300 -0.152 0.000 0.893 169 V CB 2.045 33.632 31.823 -0.394 0.000 0.999 169 V HN 0.554 nan 8.190 nan 0.000 0.426 170 L N 3.439 124.605 121.223 -0.095 0.000 2.295 170 L HA 0.810 5.150 4.340 -0.001 0.000 0.285 170 L C -0.222 176.603 176.870 -0.075 0.000 1.035 170 L CA 0.311 55.098 54.840 -0.088 0.000 0.806 170 L CB 1.735 43.725 42.059 -0.115 0.000 1.214 170 L HN 0.937 nan 8.230 nan 0.000 0.426 171 T N 0.814 115.336 114.554 -0.054 0.000 3.047 171 T HA 0.215 4.565 4.350 -0.001 0.000 0.340 171 T C 0.048 174.770 174.700 0.037 0.000 1.421 171 T CA -0.239 61.868 62.100 0.011 0.000 1.090 171 T CB 1.370 70.210 68.868 -0.046 0.000 1.292 171 T HN 0.624 nan 8.240 nan 0.000 0.480 172 S N 1.775 117.518 115.700 0.070 0.000 2.574 172 S HA 0.480 4.949 4.470 -0.001 0.000 0.242 172 S C 1.430 176.074 174.600 0.074 0.000 0.982 172 S CA 0.279 58.516 58.200 0.061 0.000 0.977 172 S CB -0.072 63.160 63.200 0.053 0.000 0.814 172 S HN 2.017 nan 8.310 nan 0.000 0.464 173 G N 0.469 109.331 108.800 0.104 0.000 2.273 173 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.280 173 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.280 173 G C 0.644 175.602 174.900 0.096 0.000 1.047 173 G CA -0.334 44.832 45.100 0.110 0.000 0.869 173 G HN 1.318 nan 8.290 nan 0.000 0.502 174 C N -1.450 117.915 119.300 0.109 0.000 4.265 174 C HA -0.135 4.324 4.460 -0.001 0.000 0.287 174 C C 0.949 175.966 174.990 0.044 0.000 1.451 174 C CA 1.100 60.154 59.018 0.059 0.000 1.966 174 C CB -2.050 25.704 27.740 0.023 0.000 1.302 174 C HN 0.877 nan 8.230 nan 0.000 0.794 175 D N -0.853 119.576 120.400 0.048 0.000 2.689 175 D HA 0.462 5.102 4.640 -0.001 0.000 0.255 175 D C 1.103 177.425 176.300 0.037 0.000 1.113 175 D CA 0.477 54.499 54.000 0.036 0.000 1.115 175 D CB 1.323 42.142 40.800 0.032 0.000 1.334 175 D HN 0.234 nan 8.370 nan 0.000 0.621 176 S N -1.119 114.599 115.700 0.030 0.000 2.562 176 S HA 0.140 4.610 4.470 -0.001 0.000 0.221 176 S C 0.511 175.129 174.600 0.031 0.000 0.975 176 S CA 0.376 58.593 58.200 0.029 0.000 0.918 176 S CB -0.281 62.932 63.200 0.023 0.000 0.772 176 S HN 0.456 nan 8.310 nan 0.000 0.531 177 S N -1.548 114.171 115.700 0.032 0.000 2.597 177 S HA 0.713 5.182 4.470 -0.001 0.000 0.274 177 S C 0.646 175.266 174.600 0.033 0.000 1.132 177 S CA -0.431 57.788 58.200 0.033 0.000 0.835 177 S CB 0.690 63.906 63.200 0.026 0.000 1.092 177 S HN 0.555 nan 8.310 nan 0.000 0.457 178 A N 1.220 124.061 122.820 0.036 0.000 1.917 178 A HA 0.000 4.320 4.320 -0.001 0.000 0.219 178 A C 1.976 179.571 177.584 0.018 0.000 1.182 178 A CA 1.724 53.780 52.037 0.032 0.000 0.633 178 A CB -1.034 17.988 19.000 0.038 0.000 0.819 178 A HN 0.905 nan 8.150 nan 0.000 0.448 179 L N -0.739 120.490 121.223 0.010 0.000 2.046 179 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 179 L C 2.610 179.485 176.870 0.008 0.000 1.077 179 L CA 1.675 56.516 54.840 0.002 0.000 0.747 179 L CB -0.457 41.600 42.059 -0.004 0.000 0.896 179 L HN 0.456 nan 8.230 nan 0.000 0.432 180 E N -0.422 119.786 120.200 0.013 0.000 2.106 180 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 180 E C 1.827 178.439 176.600 0.019 0.000 0.984 180 E CA 1.290 57.699 56.400 0.015 0.000 0.806 180 E CB -0.168 29.542 29.700 0.017 0.000 0.750 180 E HN 0.547 nan 8.360 nan 0.000 0.458 181 G N 0.741 109.557 108.800 0.026 0.000 3.042 181 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.212 181 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.212 181 G C 1.516 176.435 174.900 0.030 0.000 1.166 181 G CA -0.331 44.789 45.100 0.033 0.000 0.767 181 G HN 0.122 nan 8.290 nan 0.000 0.546 182 L N 0.800 122.036 121.223 0.021 0.000 2.034 182 L HA -0.138 4.202 4.340 -0.001 0.000 0.217 182 L C 0.037 176.917 176.870 0.018 0.000 1.077 182 L CA 1.924 56.773 54.840 0.016 0.000 0.769 182 L CB -0.431 41.632 42.059 0.007 0.000 0.890 182 L HN 0.174 nan 8.230 nan 0.000 0.435 183 P HA -0.184 nan 4.420 nan 0.000 0.217 183 P C 1.546 178.860 177.300 0.023 0.000 1.150 183 P CA 1.050 64.161 63.100 0.017 0.000 0.832 183 P CB 0.020 31.729 31.700 0.015 0.000 0.787 184 L N -0.320 120.922 121.223 0.031 0.000 2.109 184 L HA -0.048 4.292 4.340 -0.001 0.000 0.207 184 L C 2.121 179.018 176.870 0.046 0.000 1.086 184 L CA 1.333 56.198 54.840 0.042 0.000 0.760 184 L CB -1.266 40.827 42.059 0.057 0.000 0.910 184 L HN -0.110 nan 8.230 nan 0.000 0.437 185 I N -0.973 119.621 120.570 0.041 0.000 2.163 185 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 185 I C 2.500 178.627 176.117 0.017 0.000 1.085 185 I CA 1.797 63.113 61.300 0.026 0.000 1.347 185 I CB -0.327 37.687 38.000 0.023 0.000 1.044 185 I HN 0.364 nan 8.210 nan 0.000 0.408 186 K N 0.999 121.410 120.400 0.019 0.000 2.020 186 K HA -0.250 4.070 4.320 -0.001 0.000 0.212 186 K C 2.328 178.936 176.600 0.013 0.000 1.050 186 K CA 2.069 58.366 56.287 0.016 0.000 0.929 186 K CB -0.186 32.323 32.500 0.014 0.000 0.714 186 K HN 0.408 nan 8.250 nan 0.000 0.443 187 R N 0.357 120.866 120.500 0.016 0.000 2.127 187 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 187 R C 2.456 178.764 176.300 0.013 0.000 1.134 187 R CA 1.315 57.423 56.100 0.014 0.000 0.975 187 R CB -0.329 29.981 30.300 0.017 0.000 0.865 187 R HN 0.262 nan 8.270 nan 0.000 0.447 188 L N 0.365 121.597 121.223 0.015 0.000 2.027 188 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 188 L C 2.404 179.265 176.870 -0.015 0.000 1.074 188 L CA 1.216 56.057 54.840 0.002 0.000 0.745 188 L CB -0.336 41.715 42.059 -0.013 0.000 0.898 188 L HN 0.169 nan 8.230 nan 0.000 0.433 189 I N -0.314 120.249 120.570 -0.012 0.000 2.286 189 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 189 I C 2.395 178.509 176.117 -0.005 0.000 1.115 189 I CA 1.201 62.495 61.300 -0.010 0.000 1.392 189 I CB -0.199 37.803 38.000 0.003 0.000 1.065 189 I HN 0.285 nan 8.210 nan 0.000 0.418 190 E N 0.502 120.702 120.200 -0.000 0.000 2.077 190 E HA -0.284 4.066 4.350 -0.001 0.000 0.193 190 E C 2.191 178.789 176.600 -0.003 0.000 0.989 190 E CA 1.186 57.586 56.400 -0.000 0.000 0.800 190 E CB -0.076 29.625 29.700 0.002 0.000 0.746 190 E HN 0.379 nan 8.360 nan 0.000 0.452 191 Q N -0.602 119.196 119.800 -0.004 0.000 2.167 191 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 191 Q C 1.930 177.924 176.000 -0.010 0.000 0.970 191 Q CA 1.165 56.965 55.803 -0.005 0.000 0.855 191 Q CB -0.024 28.714 28.738 -0.001 0.000 0.911 191 Q HN 0.298 nan 8.270 nan 0.000 0.438 192 A N 0.693 123.504 122.820 -0.015 0.000 1.968 192 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 192 A C 0.773 178.349 177.584 -0.013 0.000 1.169 192 A CA 0.989 53.014 52.037 -0.020 0.000 0.638 192 A CB 0.019 19.001 19.000 -0.030 0.000 0.812 192 A HN 0.394 nan 8.150 nan 0.000 0.446 193 K N -2.133 118.261 120.400 -0.010 0.000 3.148 193 K HA -0.186 4.133 4.320 -0.001 0.000 0.267 193 K C 0.833 177.428 176.600 -0.009 0.000 0.996 193 K CA 1.085 57.367 56.287 -0.008 0.000 0.737 193 K CB -2.181 30.314 32.500 -0.007 0.000 1.308 193 K HN 1.535 nan 8.250 nan 0.000 0.470 194 G N -0.470 108.324 108.800 -0.010 0.000 2.238 194 G HA2 -0.466 3.494 3.960 -0.001 0.000 0.270 194 G HA3 -0.466 3.494 3.960 -0.001 0.000 0.270 194 G C 1.074 175.971 174.900 -0.006 0.000 0.977 194 G CA 1.005 46.099 45.100 -0.009 0.000 0.639 194 G HN 0.527 nan 8.290 nan 0.000 0.544 195 R N -0.555 119.942 120.500 -0.006 0.000 2.152 195 R HA 0.268 4.608 4.340 -0.001 0.000 0.232 195 R C 1.378 177.680 176.300 0.003 0.000 1.117 195 R CA 1.340 57.439 56.100 -0.001 0.000 0.981 195 R CB 0.233 30.532 30.300 -0.002 0.000 0.870 195 R HN 0.573 nan 8.270 nan 0.000 0.451 196 I N 0.042 120.609 120.570 -0.004 0.000 2.722 196 I HA 0.179 4.348 4.170 -0.001 0.000 0.295 196 I C -1.116 174.992 176.117 -0.015 0.000 1.161 196 I CA -1.039 60.259 61.300 -0.003 0.000 1.032 196 I CB 2.474 40.464 38.000 -0.016 0.000 1.244 196 I HN -0.292 nan 8.210 nan 0.000 0.421 197 V N 7.579 127.490 119.914 -0.004 0.000 2.372 197 V HA 0.142 4.262 4.120 -0.001 0.000 0.261 197 V C 0.067 176.143 176.094 -0.031 0.000 1.055 197 V CA -0.390 61.906 62.300 -0.006 0.000 0.930 197 V CB 0.871 32.702 31.823 0.012 0.000 1.031 197 V HN 0.405 nan 8.190 nan 0.000 0.479 198 V N 7.315 127.203 119.914 -0.045 0.000 2.405 198 V HA 0.239 4.358 4.120 -0.001 0.000 0.264 198 V C 0.399 176.478 176.094 -0.025 0.000 1.048 198 V CA 0.115 62.367 62.300 -0.080 0.000 0.966 198 V CB 0.756 32.524 31.823 -0.092 0.000 1.015 198 V HN 0.779 nan 8.190 nan 0.000 0.477 199 M N 8.968 128.552 119.600 -0.026 0.000 2.055 199 M HA 0.349 4.829 4.480 -0.001 0.000 0.347 199 M C -2.375 173.950 176.300 0.042 0.000 1.123 199 M CA -1.807 53.514 55.300 0.035 0.000 1.035 199 M CB 1.940 34.558 32.600 0.030 0.000 1.484 199 M HN 0.349 nan 8.290 nan 0.000 0.428 200 P HA 0.241 nan 4.420 nan 0.000 0.268 200 P C -0.411 176.964 177.300 0.125 0.000 1.205 200 P CA 0.091 63.240 63.100 0.081 0.000 0.771 200 P CB 0.996 32.747 31.700 0.085 0.000 0.858 201 G N -0.289 108.565 108.800 0.089 0.000 2.692 201 G HA2 0.630 4.590 3.960 -0.001 0.000 0.291 201 G HA3 0.630 4.590 3.960 -0.001 0.000 0.291 201 G C -0.777 174.176 174.900 0.087 0.000 1.423 201 G CA -0.549 44.626 45.100 0.125 0.000 0.843 201 G HN 0.710 nan 8.290 nan 0.000 0.486 202 G N -1.271 107.600 108.800 0.119 0.000 3.199 202 G HA2 0.505 4.465 3.960 -0.001 0.000 0.680 202 G HA3 0.505 4.465 3.960 -0.001 0.000 0.680 202 G C 0.988 175.932 174.900 0.072 0.000 1.197 202 G CA 0.819 45.968 45.100 0.080 0.000 1.143 202 G HN 2.621 nan 8.290 nan 0.000 0.492 203 G N 0.538 109.382 108.800 0.073 0.000 2.283 203 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.280 203 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.280 203 G C 0.607 175.531 174.900 0.041 0.000 1.029 203 G CA 0.577 45.708 45.100 0.050 0.000 0.840 203 G HN 1.579 nan 8.290 nan 0.000 0.505 204 I N 0.924 121.531 120.570 0.061 0.000 2.471 204 I HA 0.388 4.557 4.170 -0.001 0.000 0.286 204 I C 0.949 177.077 176.117 0.019 0.000 1.079 204 I CA 0.498 61.819 61.300 0.035 0.000 1.398 204 I CB 1.206 39.248 38.000 0.070 0.000 1.403 204 I HN 0.225 nan 8.210 nan 0.000 0.530 205 T N 2.915 117.460 114.554 -0.015 0.000 2.888 205 T HA 0.140 4.489 4.350 -0.001 0.000 0.288 205 T C 0.942 175.614 174.700 -0.046 0.000 1.063 205 T CA -0.675 61.414 62.100 -0.017 0.000 1.010 205 T CB 1.388 70.248 68.868 -0.013 0.000 1.214 205 T HN 0.733 nan 8.240 nan 0.000 0.533 206 D N 0.836 121.213 120.400 -0.037 0.000 2.309 206 D HA -0.104 4.536 4.640 -0.001 0.000 0.212 206 D C 1.556 177.820 176.300 -0.060 0.000 0.968 206 D CA 0.833 54.802 54.000 -0.052 0.000 0.882 206 D CB 0.025 40.805 40.800 -0.034 0.000 0.918 206 D HN 0.464 nan 8.370 nan 0.000 0.503 207 R N 0.035 120.506 120.500 -0.048 0.000 2.173 207 R HA 0.020 4.360 4.340 -0.001 0.000 0.208 207 R C 1.147 177.414 176.300 -0.055 0.000 1.035 207 R CA 1.120 57.193 56.100 -0.044 0.000 1.004 207 R CB 0.002 30.284 30.300 -0.030 0.000 0.917 207 R HN 0.303 nan 8.270 nan 0.000 0.462 208 N N -0.550 118.112 118.700 -0.064 0.000 2.184 208 N HA -0.019 4.721 4.740 -0.001 0.000 0.206 208 N C 1.372 176.813 175.510 -0.116 0.000 1.151 208 N CA -0.066 52.941 53.050 -0.072 0.000 0.878 208 N CB -0.117 38.340 38.487 -0.050 0.000 1.014 208 N HN 0.042 nan 8.380 nan 0.000 0.512 209 L N 0.553 121.680 121.223 -0.161 0.000 1.989 209 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 209 L C 2.481 179.185 176.870 -0.278 0.000 1.071 209 L CA 2.059 56.733 54.840 -0.277 0.000 0.749 209 L CB -0.361 41.481 42.059 -0.361 0.000 0.890 209 L HN 0.389 nan 8.230 nan 0.000 0.431 210 Q N -0.240 119.429 119.800 -0.219 0.000 2.112 210 Q HA -0.285 4.055 4.340 -0.001 0.000 0.206 210 Q C 2.239 178.154 176.000 -0.140 0.000 0.987 210 Q CA 2.015 57.705 55.803 -0.189 0.000 0.858 210 Q CB -0.042 28.617 28.738 -0.133 0.000 0.905 210 Q HN 0.425 nan 8.270 nan 0.000 0.420 211 R N -0.297 120.138 120.500 -0.108 0.000 2.092 211 R HA -0.067 4.273 4.340 -0.001 0.000 0.231 211 R C 2.294 178.551 176.300 -0.072 0.000 1.119 211 R CA 1.412 57.468 56.100 -0.073 0.000 0.970 211 R CB -0.177 30.090 30.300 -0.054 0.000 0.864 211 R HN 0.355 nan 8.270 nan 0.000 0.440 212 I N 0.566 121.076 120.570 -0.099 0.000 2.252 212 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 212 I C 2.083 178.152 176.117 -0.081 0.000 1.102 212 I CA 1.176 62.427 61.300 -0.083 0.000 1.385 212 I CB -0.081 37.860 38.000 -0.098 0.000 1.064 212 I HN 0.132 nan 8.210 nan 0.000 0.414 213 L N 0.056 121.192 121.223 -0.145 0.000 2.005 213 L HA -0.199 4.141 4.340 -0.001 0.000 0.207 213 L C 2.456 179.317 176.870 -0.014 0.000 1.072 213 L CA 1.596 56.374 54.840 -0.104 0.000 0.744 213 L CB -0.746 41.131 42.059 -0.302 0.000 0.895 213 L HN 0.240 nan 8.230 nan 0.000 0.433 214 E N 0.077 120.254 120.200 -0.039 0.000 2.153 214 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 214 E C 2.033 178.636 176.600 0.006 0.000 0.988 214 E CA 1.015 57.414 56.400 -0.001 0.000 0.811 214 E CB -0.222 29.469 29.700 -0.015 0.000 0.746 214 E HN 0.550 nan 8.360 nan 0.000 0.466 215 G N 0.428 109.224 108.800 -0.007 0.000 2.985 215 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.209 215 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.209 215 G C 1.430 176.335 174.900 0.009 0.000 1.165 215 G CA 0.655 45.754 45.100 -0.000 0.000 0.776 215 G HN 0.314 nan 8.290 nan 0.000 0.541 216 S N -1.994 113.717 115.700 0.018 0.000 2.575 216 S HA 0.378 4.848 4.470 -0.001 0.000 0.230 216 S C 1.835 176.460 174.600 0.041 0.000 1.062 216 S CA 1.124 59.340 58.200 0.027 0.000 0.913 216 S CB 0.304 63.522 63.200 0.030 0.000 0.837 216 S HN 1.323 nan 8.310 nan 0.000 0.487 217 G N 1.763 110.600 108.800 0.062 0.000 2.162 217 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.260 217 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.260 217 G C 0.386 175.345 174.900 0.099 0.000 0.976 217 G CA 0.108 45.253 45.100 0.075 0.000 0.655 217 G HN 1.378 nan 8.290 nan 0.000 0.533 218 A N -0.488 122.405 122.820 0.122 0.000 2.520 218 A HA 0.601 4.921 4.320 -0.001 0.000 0.235 218 A C 1.452 179.188 177.584 0.253 0.000 1.065 218 A CA 1.874 54.003 52.037 0.153 0.000 0.764 218 A CB 0.490 19.581 19.000 0.152 0.000 1.002 218 A HN 1.192 nan 8.150 nan 0.000 0.502 219 T N 0.511 115.176 114.554 0.184 0.000 3.000 219 T HA 0.168 4.517 4.350 -0.001 0.000 0.248 219 T C 0.500 175.383 174.700 0.305 0.000 1.034 219 T CA 0.861 63.062 62.100 0.168 0.000 1.060 219 T CB -0.203 68.642 68.868 -0.037 0.000 0.983 219 T HN 0.770 nan 8.240 nan 0.000 0.482 220 E N 0.563 120.902 120.200 0.231 0.000 2.244 220 E HA 0.583 4.932 4.350 -0.001 0.000 0.266 220 E C -1.334 175.421 176.600 0.259 0.000 0.914 220 E CA -1.042 55.459 56.400 0.167 0.000 0.794 220 E CB 1.975 31.691 29.700 0.026 0.000 1.210 220 E HN 0.432 nan 8.360 nan 0.000 0.414 221 F N -1.258 118.731 119.950 0.064 0.000 2.654 221 F HA 0.487 5.014 4.527 -0.001 0.000 0.308 221 F C -1.257 174.584 175.800 0.068 0.000 1.108 221 F CA -1.149 56.886 58.000 0.058 0.000 0.957 221 F CB 1.211 40.228 39.000 0.030 0.000 1.309 221 F HN 0.459 nan 8.300 nan 0.000 0.446 222 H N 1.961 121.107 119.070 0.126 0.000 2.481 222 H HA 0.738 5.294 4.556 -0.001 0.000 0.333 222 H C -0.831 174.571 175.328 0.123 0.000 1.066 222 H CA -0.559 55.504 56.048 0.025 0.000 1.209 222 H CB 1.370 31.140 29.762 0.013 0.000 1.445 222 H HN 1.149 nan 8.280 nan 0.000 0.488 223 C N 2.656 121.853 119.300 -0.171 0.000 3.161 223 C HA 0.664 5.123 4.460 -0.001 0.000 0.330 223 C C 1.157 176.033 174.990 -0.190 0.000 1.396 223 C CA 0.101 59.093 59.018 -0.044 0.000 1.536 223 C CB 1.449 29.247 27.740 0.098 0.000 1.978 223 C HN 0.882 nan 8.230 nan 0.000 0.454 224 S N -0.169 115.501 115.700 -0.050 0.000 2.566 224 S HA 0.467 4.936 4.470 -0.001 0.000 0.234 224 S C 1.295 175.876 174.600 -0.031 0.000 1.075 224 S CA 0.955 59.127 58.200 -0.047 0.000 0.926 224 S CB -0.665 62.543 63.200 0.013 0.000 0.811 224 S HN 2.764 nan 8.310 nan 0.000 0.518 225 A N 1.612 124.427 122.820 -0.008 0.000 2.687 225 A HA -0.188 4.132 4.320 -0.001 0.000 0.299 225 A C 0.253 177.835 177.584 -0.003 0.000 1.497 225 A CA 0.734 52.769 52.037 -0.003 0.000 0.751 225 A CB -2.116 16.881 19.000 -0.005 0.000 1.048 225 A HN 0.592 nan 8.150 nan 0.000 0.464 226 R N 0.025 120.526 120.500 0.001 0.000 2.598 226 R HA 0.674 5.013 4.340 -0.001 0.000 0.279 226 R C 0.295 176.598 176.300 0.005 0.000 0.984 226 R CA 0.270 56.372 56.100 0.003 0.000 0.999 226 R CB 1.624 31.928 30.300 0.006 0.000 1.114 226 R HN 0.844 nan 8.270 nan 0.000 0.493 227 S N -0.609 115.094 115.700 0.005 0.000 2.542 227 S HA 0.308 4.778 4.470 -0.001 0.000 0.293 227 S C -0.247 174.358 174.600 0.008 0.000 1.089 227 S CA -0.926 57.278 58.200 0.006 0.000 0.961 227 S CB 1.917 65.120 63.200 0.005 0.000 1.062 227 S HN 0.616 nan 8.310 nan 0.000 0.483 228 T N 1.152 115.712 114.554 0.009 0.000 2.780 228 T HA 0.558 4.907 4.350 -0.001 0.000 0.294 228 T C -0.235 174.473 174.700 0.013 0.000 0.949 228 T CA -0.713 61.394 62.100 0.011 0.000 1.074 228 T CB 0.116 68.992 68.868 0.012 0.000 0.910 228 T HN 0.722 nan 8.240 nan 0.000 0.501 229 R N 2.454 122.963 120.500 0.015 0.000 2.892 229 R HA 0.458 4.798 4.340 -0.001 0.000 0.265 229 R C -1.016 175.299 176.300 0.026 0.000 1.025 229 R CA -0.989 55.122 56.100 0.017 0.000 0.982 229 R CB 1.421 31.730 30.300 0.015 0.000 1.185 229 R HN 0.691 nan 8.270 nan 0.000 0.484 230 D N 0.327 120.744 120.400 0.028 0.000 2.255 230 D HA 0.052 4.692 4.640 -0.001 0.000 0.249 230 D C -0.163 176.168 176.300 0.052 0.000 1.078 230 D CA 0.209 54.233 54.000 0.041 0.000 0.896 230 D CB 1.357 42.175 40.800 0.030 0.000 1.194 230 D HN 0.343 nan 8.370 nan 0.000 0.429 231 S N 1.500 117.250 115.700 0.085 0.000 2.566 231 S HA 0.232 4.702 4.470 -0.001 0.000 0.280 231 S C 1.500 176.149 174.600 0.083 0.000 1.343 231 S CA 0.138 58.399 58.200 0.101 0.000 1.036 231 S CB 0.737 64.054 63.200 0.195 0.000 0.866 231 S HN 0.555 nan 8.310 nan 0.000 0.526 232 G N 3.361 112.205 108.800 0.074 0.000 2.920 232 G HA2 0.082 4.041 3.960 -0.001 0.000 0.208 232 G HA3 0.082 4.041 3.960 -0.001 0.000 0.208 232 G C 0.486 175.428 174.900 0.071 0.000 1.159 232 G CA -0.163 44.972 45.100 0.058 0.000 0.784 232 G HN 0.584 nan 8.290 nan 0.000 0.535 233 M N 0.822 120.491 119.600 0.114 0.000 2.269 233 M HA 0.178 4.657 4.480 -0.001 0.000 0.350 233 M C 1.066 177.395 176.300 0.050 0.000 1.429 233 M CA 0.299 55.678 55.300 0.131 0.000 1.063 233 M CB 1.091 33.855 32.600 0.275 0.000 1.841 233 M HN 0.089 nan 8.290 nan 0.000 0.455 234 K N 2.579 123.016 120.400 0.062 0.000 2.128 234 K HA 0.039 4.358 4.320 -0.001 0.000 0.202 234 K C 0.339 176.956 176.600 0.029 0.000 1.050 234 K CA 0.616 56.922 56.287 0.032 0.000 0.966 234 K CB 0.179 32.711 32.500 0.054 0.000 0.759 234 K HN 0.427 nan 8.250 nan 0.000 0.454 235 F N 2.755 122.688 119.950 -0.027 0.000 2.445 235 F HA 0.196 4.724 4.527 0.001 0.000 0.359 235 F C -0.248 175.505 175.800 -0.079 0.000 1.101 235 F CA -0.412 57.565 58.000 -0.038 0.000 1.177 235 F CB 0.508 39.509 39.000 0.002 0.000 1.110 235 F HN -0.213 nan 8.300 nan 0.000 0.522 236 R N 4.706 124.569 120.500 -1.062 0.000 2.670 236 R HA 0.304 4.643 4.340 -0.001 0.000 0.289 236 R C -1.232 174.514 176.300 -0.923 0.000 0.965 236 R CA -1.029 54.486 56.100 -0.975 0.000 0.899 236 R CB 1.930 31.611 30.300 -1.030 0.000 1.173 236 R HN 0.741 nan 8.270 nan 0.000 0.456 237 N N 0.444 118.920 118.700 -0.372 0.000 2.540 237 N HA 0.032 4.771 4.740 -0.001 0.000 0.275 237 N C -0.072 175.452 175.510 0.024 0.000 1.053 237 N CA -0.056 52.905 53.050 -0.149 0.000 0.876 237 N CB 1.620 40.137 38.487 0.050 0.000 1.284 237 N HN 0.428 nan 8.380 nan 0.000 0.518 238 S N 1.776 117.456 115.700 -0.035 0.000 2.522 238 S HA -0.084 4.386 4.470 -0.001 0.000 0.227 238 S C 1.827 176.448 174.600 0.034 0.000 0.986 238 S CA 1.307 59.518 58.200 0.019 0.000 0.929 238 S CB -0.068 63.115 63.200 -0.029 0.000 0.769 238 S HN 0.719 nan 8.310 nan 0.000 0.529 239 S N 0.760 116.478 115.700 0.030 0.000 2.436 239 S HA 0.054 4.524 4.470 -0.001 0.000 0.228 239 S C 0.780 175.402 174.600 0.037 0.000 1.014 239 S CA 0.398 58.616 58.200 0.030 0.000 0.950 239 S CB -0.755 62.462 63.200 0.029 0.000 0.784 239 S HN 0.544 nan 8.310 nan 0.000 0.504 240 V N -0.083 119.861 119.914 0.050 0.000 2.539 240 V HA 0.871 4.991 4.120 -0.001 0.000 0.292 240 V C -0.297 175.812 176.094 0.025 0.000 1.045 240 V CA -0.654 61.669 62.300 0.038 0.000 0.945 240 V CB 0.892 32.740 31.823 0.042 0.000 0.993 240 V HN 0.500 nan 8.190 nan 0.000 0.464 241 A N 6.595 129.422 122.820 0.011 0.000 2.311 241 A HA 0.662 4.982 4.320 -0.001 0.000 0.306 241 A C 0.625 178.202 177.584 -0.011 0.000 1.189 241 A CA -0.835 51.200 52.037 -0.002 0.000 0.791 241 A CB 1.430 20.431 19.000 0.002 0.000 1.172 241 A HN 0.879 nan 8.150 nan 0.000 0.481 242 M N 2.125 121.709 119.600 -0.027 0.000 2.086 242 M HA -0.027 4.453 4.480 -0.001 0.000 0.261 242 M C 1.735 178.022 176.300 -0.020 0.000 1.067 242 M CA 1.420 56.704 55.300 -0.028 0.000 1.116 242 M CB -1.755 30.818 32.600 -0.045 0.000 1.348 242 M HN 0.986 nan 8.290 nan 0.000 0.407 248 C N 2.048 121.351 119.300 0.004 0.000 2.634 248 C HA 0.636 5.096 4.460 -0.001 0.000 0.268 248 C C 0.887 175.889 174.990 0.020 0.000 1.322 248 C CA 0.861 59.886 59.018 0.011 0.000 1.737 248 C CB -1.360 26.387 27.740 0.010 0.000 1.976 248 C HN 1.070 nan 8.230 nan 0.000 0.547 249 S N -1.100 114.611 115.700 0.018 0.000 2.565 249 S HA 0.312 4.781 4.470 -0.001 0.000 0.274 249 S C -0.729 173.868 174.600 -0.004 0.000 1.144 249 S CA -0.479 57.745 58.200 0.039 0.000 0.849 249 S CB 0.826 64.064 63.200 0.062 0.000 1.103 249 S HN 0.179 nan 8.310 nan 0.000 0.455 250 E N 0.058 120.238 120.200 -0.033 0.000 2.501 250 E HA 0.180 4.529 4.350 -0.001 0.000 0.201 250 E C -0.681 175.620 176.600 -0.499 0.000 1.016 250 E CA 0.342 56.585 56.400 -0.262 0.000 0.920 250 E CB 0.066 29.546 29.700 -0.365 0.000 1.023 250 E HN 0.775 nan 8.360 nan 0.000 0.474 251 Y N 0.297 120.589 120.300 -0.013 0.000 2.719 251 Y HA 0.132 4.681 4.550 -0.002 0.000 0.251 251 Y C 0.498 176.392 175.900 -0.010 0.000 1.159 251 Y CA -0.495 57.597 58.100 -0.014 0.000 1.166 251 Y CB 0.833 39.277 38.460 -0.026 0.000 1.219 251 Y HN -0.129 nan 8.280 nan 0.000 0.551 252 S N 0.242 115.983 115.700 0.068 0.000 2.542 252 S HA 0.854 5.324 4.470 -0.001 0.000 0.293 252 S C -1.132 173.479 174.600 0.018 0.000 1.089 252 S CA -0.677 57.551 58.200 0.047 0.000 0.961 252 S CB 1.847 65.071 63.200 0.040 0.000 1.062 252 S HN 0.193 nan 8.310 nan 0.000 0.483 253 L N 2.597 123.831 121.223 0.019 0.000 2.385 253 L HA 0.596 4.936 4.340 -0.001 0.000 0.273 253 L C -0.358 176.518 176.870 0.010 0.000 0.990 253 L CA -0.851 53.995 54.840 0.010 0.000 0.821 253 L CB 2.173 44.239 42.059 0.012 0.000 1.279 253 L HN 0.775 nan 8.230 nan 0.000 0.412 254 K N 2.687 123.091 120.400 0.007 0.000 2.206 254 K HA 0.774 5.094 4.320 -0.001 0.000 0.264 254 K C -1.241 175.363 176.600 0.007 0.000 0.967 254 K CA -0.665 55.627 56.287 0.008 0.000 0.844 254 K CB 2.522 35.027 32.500 0.009 0.000 1.099 254 K HN 0.309 nan 8.250 nan 0.000 0.441 255 V N 1.654 121.572 119.914 0.006 0.000 2.709 255 V HA 0.174 4.293 4.120 -0.001 0.000 0.308 255 V C -0.206 175.889 176.094 0.002 0.000 1.062 255 V CA -1.000 61.303 62.300 0.005 0.000 0.901 255 V CB 2.087 33.913 31.823 0.005 0.000 1.003 255 V HN 0.871 nan 8.190 nan 0.000 0.425 256 T N 3.486 118.039 114.554 -0.001 0.000 2.792 256 T HA -0.012 4.338 4.350 -0.001 0.000 0.286 256 T C -0.046 174.652 174.700 -0.004 0.000 0.970 256 T CA 0.620 62.717 62.100 -0.006 0.000 1.187 256 T CB -0.207 68.654 68.868 -0.012 0.000 0.915 256 T HN 0.704 nan 8.240 nan 0.000 0.529 257 D N 3.184 123.582 120.400 -0.003 0.000 2.277 257 D HA 0.141 4.781 4.640 -0.001 0.000 0.249 257 D C 1.194 177.493 176.300 -0.002 0.000 1.134 257 D CA -0.443 53.556 54.000 -0.001 0.000 0.863 257 D CB 1.516 42.316 40.800 0.001 0.000 1.143 257 D HN 0.199 nan 8.370 nan 0.000 0.458 258 V N 3.672 123.585 119.914 -0.001 0.000 2.295 258 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 258 V C 2.467 178.562 176.094 0.001 0.000 1.049 258 V CA 1.766 64.066 62.300 -0.001 0.000 1.024 258 V CB -0.684 31.140 31.823 0.001 0.000 0.648 258 V HN 0.636 nan 8.190 nan 0.000 0.447 259 T N -0.184 114.371 114.554 0.001 0.000 2.684 259 T HA -0.244 4.105 4.350 -0.001 0.000 0.267 259 T C 1.945 176.646 174.700 0.002 0.000 1.036 259 T CA 1.730 63.831 62.100 0.001 0.000 1.148 259 T CB -0.261 68.608 68.868 0.001 0.000 0.863 259 T HN 0.470 nan 8.240 nan 0.000 0.436 260 K N 0.413 120.814 120.400 0.002 0.000 2.097 260 K HA -0.028 4.292 4.320 -0.001 0.000 0.206 260 K C 2.334 178.938 176.600 0.008 0.000 1.049 260 K CA 0.897 57.185 56.287 0.003 0.000 0.933 260 K CB -0.359 32.143 32.500 0.002 0.000 0.717 260 K HN 0.190 nan 8.250 nan 0.000 0.442 261 V N 1.183 121.101 119.914 0.006 0.000 2.358 261 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 261 V C 2.270 178.374 176.094 0.017 0.000 1.047 261 V CA 1.516 63.822 62.300 0.009 0.000 1.035 261 V CB -0.446 31.374 31.823 -0.005 0.000 0.658 261 V HN 0.266 nan 8.190 nan 0.000 0.452 262 R N 0.158 120.664 120.500 0.010 0.000 2.096 262 R HA -0.202 4.138 4.340 -0.001 0.000 0.240 262 R C 2.584 178.891 176.300 0.012 0.000 1.139 262 R CA 2.178 58.284 56.100 0.011 0.000 0.952 262 R CB -0.728 29.576 30.300 0.006 0.000 0.854 262 R HN 0.677 nan 8.270 nan 0.000 0.436 263 T N -0.461 114.097 114.554 0.006 0.000 2.904 263 T HA -0.030 4.319 4.350 -0.001 0.000 0.267 263 T C 1.921 176.619 174.700 -0.004 0.000 1.059 263 T CA 0.752 62.851 62.100 -0.002 0.000 1.137 263 T CB -0.090 68.773 68.868 -0.008 0.000 0.879 263 T HN 0.143 nan 8.240 nan 0.000 0.467 264 L N 1.446 122.675 121.223 0.011 0.000 2.131 264 L HA -0.050 4.290 4.340 -0.001 0.000 0.210 264 L C 3.056 179.959 176.870 0.055 0.000 1.092 264 L CA 1.449 56.303 54.840 0.024 0.000 0.759 264 L CB -0.628 41.482 42.059 0.085 0.000 0.903 264 L HN 0.431 nan 8.230 nan 0.000 0.435 265 N N 0.230 118.968 118.700 0.064 0.000 2.216 265 N HA -0.132 4.608 4.740 -0.001 0.000 0.183 265 N C 1.853 177.385 175.510 0.037 0.000 1.017 265 N CA 1.248 54.342 53.050 0.074 0.000 0.861 265 N CB 0.198 38.719 38.487 0.056 0.000 0.986 265 N HN 0.296 nan 8.380 nan 0.000 0.428 266 A N 1.384 124.212 122.820 0.014 0.000 1.902 266 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 266 A C 2.318 179.888 177.584 -0.024 0.000 1.181 266 A CA 0.907 52.945 52.037 0.001 0.000 0.623 266 A CB -0.633 18.365 19.000 -0.003 0.000 0.818 266 A HN 0.337 nan 8.150 nan 0.000 0.443 267 I N -0.218 120.320 120.570 -0.052 0.000 2.286 267 I HA -0.276 3.894 4.170 -0.001 0.000 0.248 267 I C 2.899 178.922 176.117 -0.157 0.000 1.115 267 I CA 1.036 62.274 61.300 -0.104 0.000 1.392 267 I CB -0.257 37.659 38.000 -0.140 0.000 1.065 267 I HN 0.349 nan 8.210 nan 0.000 0.418 268 A N 1.478 124.202 122.820 -0.159 0.000 1.972 268 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 268 A C 2.039 179.602 177.584 -0.034 0.000 1.169 268 A CA 1.576 53.472 52.037 -0.236 0.000 0.635 268 A CB -0.500 18.466 19.000 -0.057 0.000 0.810 268 A HN 0.567 nan 8.150 nan 0.000 0.446 269 K N -1.089 119.332 120.400 0.034 0.000 2.469 269 K HA 0.192 4.511 4.320 -0.001 0.000 0.201 269 K C 0.112 176.742 176.600 0.050 0.000 1.028 269 K CA 0.342 56.678 56.287 0.082 0.000 1.170 269 K CB 0.018 32.564 32.500 0.077 0.000 0.874 269 K HN 0.189 nan 8.250 nan 0.000 0.507 270 N N 0.869 119.576 118.700 0.011 0.000 2.294 270 N HA 0.165 4.905 4.740 -0.001 0.000 0.186 270 N C -0.015 175.504 175.510 0.016 0.000 1.107 270 N CA 0.206 53.260 53.050 0.006 0.000 0.884 270 N CB 0.495 38.970 38.487 -0.020 0.000 1.030 270 N HN 0.187 nan 8.380 nan 0.000 0.482 271 I N 1.603 122.184 120.570 0.019 0.000 2.261 271 I HA 0.248 4.418 4.170 -0.001 0.000 0.285 271 I C -0.451 175.810 176.117 0.239 0.000 1.113 271 I CA 0.167 61.509 61.300 0.069 0.000 1.377 271 I CB -0.238 37.725 38.000 -0.061 0.000 1.530 271 I HN -0.147 nan 8.210 nan 0.000 0.607 272 L N 0.000 121.313 121.223 0.150 0.000 2.949 272 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 272 L CA 0.000 54.917 54.840 0.129 0.000 0.813 272 L CB 0.000 42.135 42.059 0.127 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502