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 2w8q_1_A DATA FIRST_RESID 51 DATA SEQUENCE LAGLSAALLR TDSFVGGRWL PAAATFPVQD PASGAALGMV ADCGVREARA DATA SEQUENCE AVRAAYEAFC RWREVSAKER SSLLRKWYNL MIQNKDDLAR IITAESGKPL DATA SEQUENCE KEAHGEILYS AFFLEWFSEE ARRVYGDIIH TPAKDRRALV LKQPIGVAAV DATA SEQUENCE ITPWNFPSAM ITRKVGAALA AGCTVVVKPA EDTPFSALAL AELASQAGIP DATA SEQUENCE SGVYNVIPCS RKNAKEVGEA ICTDPLVSKI SFTGSTTTGK ILLHHAANSV DATA SEQUENCE KRVSMELGGL APFIVFDSAN VDQAVAGAMA SKFRNTGQTA VCSNQFLVQR DATA SEQUENCE GIHDAFVKAF AEAMKKNLRV GNGFEEGTTQ GPLINEKAVE KVEKQVNDAV DATA SEQUENCE SKGATVVTGG KRHQLGKNFF EPTLLCNVTQ DMLCTHEETF GPLAPVIKFD DATA SEQUENCE TEEEAIAIAN AADVGLAGYF YSQDPAQIWR VAEQLEVGMV GVNEGLISSV DATA SEQUENCE ECPFGGVKQS GLGREGSKYG IDEYLELKYV CYGGL 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 51 L HA 0.000 nan 4.340 nan 0.000 0.249 51 L C 0.000 176.744 176.870 -0.210 0.000 1.165 51 L CA 0.000 54.599 54.840 -0.401 0.000 0.813 51 L CB 0.000 41.884 42.059 -0.292 0.000 0.961 52 A N -0.235 122.488 122.820 -0.161 0.000 2.889 52 A HA 0.795 5.116 4.320 0.000 0.000 0.235 52 A C 1.185 178.719 177.584 -0.084 0.000 1.307 52 A CA 0.155 52.125 52.037 -0.112 0.000 0.917 52 A CB 0.422 19.364 19.000 -0.097 0.000 1.546 52 A HN 1.703 nan 8.150 nan 0.000 0.472 53 G N -2.054 106.707 108.800 -0.065 0.000 2.195 53 G HA2 -0.155 3.805 3.960 0.000 0.000 0.246 53 G HA3 -0.155 3.805 3.960 0.000 0.000 0.246 53 G C 0.197 175.076 174.900 -0.036 0.000 0.984 53 G CA 0.292 45.364 45.100 -0.045 0.000 0.633 53 G HN 0.674 nan 8.290 nan 0.000 0.525 54 L N 1.193 122.390 121.223 -0.044 0.000 2.473 54 L HA 0.555 4.895 4.340 0.000 0.000 0.268 54 L C 1.564 178.413 176.870 -0.035 0.000 1.215 54 L CA 0.298 55.117 54.840 -0.035 0.000 0.823 54 L CB 0.501 42.531 42.059 -0.048 0.000 1.099 54 L HN 0.399 nan 8.230 nan 0.000 0.483 55 S N 1.577 117.262 115.700 -0.024 0.000 2.457 55 S HA 0.298 4.768 4.470 0.000 0.000 0.294 55 S C 1.357 175.934 174.600 -0.038 0.000 1.201 55 S CA 0.118 58.305 58.200 -0.022 0.000 1.112 55 S CB 0.317 63.512 63.200 -0.008 0.000 1.018 55 S HN 0.783 nan 8.310 nan 0.000 0.511 56 A N 3.120 125.911 122.820 -0.048 0.000 2.038 56 A HA -0.061 4.259 4.320 0.000 0.000 0.224 56 A C 2.479 180.009 177.584 -0.089 0.000 1.190 56 A CA 2.597 54.593 52.037 -0.069 0.000 0.668 56 A CB -0.965 17.996 19.000 -0.064 0.000 0.820 56 A HN 1.627 nan 8.150 nan 0.000 0.474 57 A N -1.029 121.751 122.820 -0.068 0.000 2.014 57 A HA 0.142 4.462 4.320 0.000 0.000 0.218 57 A C 2.086 179.631 177.584 -0.066 0.000 1.163 57 A CA 1.258 53.249 52.037 -0.077 0.000 0.652 57 A CB -0.391 18.596 19.000 -0.022 0.000 0.808 57 A HN 0.504 nan 8.150 nan 0.000 0.449 58 L N -1.153 120.050 121.223 -0.033 0.000 2.131 58 L HA 0.056 4.396 4.340 0.000 0.000 0.206 58 L C 0.642 177.509 176.870 -0.005 0.000 1.087 58 L CA 0.097 54.938 54.840 0.002 0.000 0.767 58 L CB -0.202 41.864 42.059 0.011 0.000 0.917 58 L HN 0.338 nan 8.230 nan 0.000 0.441 59 L N 1.410 122.599 121.223 -0.057 0.000 2.283 59 L HA 0.277 4.617 4.340 0.000 0.000 0.287 59 L C -0.178 176.652 176.870 -0.067 0.000 1.073 59 L CA 0.406 55.203 54.840 -0.072 0.000 0.822 59 L CB 0.074 42.037 42.059 -0.161 0.000 1.186 59 L HN 0.009 nan 8.230 nan 0.000 0.436 60 R N 2.412 122.942 120.500 0.051 0.000 2.803 60 R HA 0.569 4.909 4.340 0.000 0.000 0.276 60 R C 0.502 176.876 176.300 0.123 0.000 0.978 60 R CA 0.130 56.184 56.100 -0.076 0.000 0.939 60 R CB 1.784 31.890 30.300 -0.323 0.000 1.179 60 R HN 0.697 nan 8.270 nan 0.000 0.472 61 T N -4.005 110.551 114.554 0.004 0.000 2.959 61 T HA 0.188 4.538 4.350 0.000 0.000 0.254 61 T C 0.267 174.973 174.700 0.011 0.000 1.003 61 T CA -0.182 61.934 62.100 0.026 0.000 0.950 61 T CB 0.494 69.370 68.868 0.014 0.000 1.090 61 T HN 0.284 nan 8.240 nan 0.000 0.503 62 D N 2.873 123.321 120.400 0.080 0.000 2.340 62 D HA 0.431 5.071 4.640 0.000 0.000 0.251 62 D C 0.377 176.900 176.300 0.373 0.000 1.080 62 D CA -0.125 53.999 54.000 0.206 0.000 0.971 62 D CB 1.825 42.791 40.800 0.277 0.000 1.137 62 D HN 0.431 nan 8.370 nan 0.000 0.475 63 S N -0.091 115.775 115.700 0.276 0.000 2.614 63 S HA 0.329 4.799 4.470 0.000 0.000 0.265 63 S C -0.386 174.400 174.600 0.310 0.000 1.303 63 S CA -0.564 57.785 58.200 0.248 0.000 1.000 63 S CB 0.569 63.842 63.200 0.121 0.000 0.935 63 S HN 0.370 nan 8.310 nan 0.000 0.551 64 F N 2.044 121.967 119.950 -0.044 0.000 2.430 64 F HA 0.624 5.151 4.527 0.000 0.000 0.362 64 F C -1.142 174.500 175.800 -0.264 0.000 1.103 64 F CA -0.774 57.024 58.000 -0.337 0.000 1.045 64 F CB 0.872 39.532 39.000 -0.568 0.000 1.276 64 F HN 0.484 nan 8.300 nan 0.000 0.444 65 V N 4.256 123.850 119.914 -0.533 0.000 2.709 65 V HA 0.600 4.720 4.120 0.000 0.000 0.308 65 V C 0.544 176.333 176.094 -0.509 0.000 1.062 65 V CA -0.591 61.456 62.300 -0.423 0.000 0.901 65 V CB 1.437 33.135 31.823 -0.209 0.000 1.003 65 V HN 0.907 nan 8.190 nan 0.000 0.425 66 G N 2.724 111.270 108.800 -0.423 0.000 2.258 66 G HA2 0.045 4.005 3.960 0.000 0.000 0.274 66 G HA3 0.045 4.005 3.960 0.000 0.000 0.274 66 G C 1.235 175.869 174.900 -0.444 0.000 1.021 66 G CA 1.035 45.927 45.100 -0.346 0.000 0.798 66 G HN 2.473 nan 8.290 nan 0.000 0.507 67 G N -2.002 106.338 108.800 -0.767 0.000 2.179 67 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 67 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 67 G C 0.366 174.834 174.900 -0.721 0.000 0.977 67 G CA 1.101 45.766 45.100 -0.724 0.000 0.641 67 G HN 1.083 nan 8.290 nan 0.000 0.533 68 R N -1.451 118.597 120.500 -0.753 0.000 2.803 68 R HA 0.542 4.882 4.340 0.000 0.000 0.276 68 R C -0.942 175.116 176.300 -0.403 0.000 0.978 68 R CA -0.951 54.897 56.100 -0.421 0.000 0.939 68 R CB 1.085 31.274 30.300 -0.184 0.000 1.179 68 R HN 0.162 nan 8.270 nan 0.000 0.472 69 W N 3.427 124.755 121.300 0.047 0.000 2.416 69 W HA 0.341 5.001 4.660 0.000 0.000 0.318 69 W C -0.481 176.062 176.519 0.040 0.000 1.150 69 W CA -0.405 57.010 57.345 0.118 0.000 1.392 69 W CB 0.507 30.059 29.460 0.153 0.000 1.311 69 W HN 0.109 nan 8.180 nan 0.000 0.436 70 L N 7.184 128.535 121.223 0.214 0.000 2.305 70 L HA 0.494 4.834 4.340 0.000 0.000 0.284 70 L C -1.823 175.121 176.870 0.123 0.000 1.013 70 L CA -2.303 52.609 54.840 0.120 0.000 0.819 70 L CB 1.417 43.497 42.059 0.036 0.000 1.227 70 L HN 0.081 nan 8.230 nan 0.000 0.417 71 P HA 0.331 nan 4.420 nan 0.000 0.276 71 P C -0.961 176.368 177.300 0.047 0.000 1.261 71 P CA -0.379 62.762 63.100 0.068 0.000 0.800 71 P CB 1.731 33.460 31.700 0.049 0.000 1.066 72 A N 0.425 123.266 122.820 0.036 0.000 2.313 72 A HA 0.611 4.931 4.320 0.000 0.000 0.323 72 A C 1.407 179.007 177.584 0.026 0.000 1.133 72 A CA -0.100 51.957 52.037 0.032 0.000 0.847 72 A CB 0.529 19.554 19.000 0.041 0.000 1.308 72 A HN 0.453 nan 8.150 nan 0.000 0.475 73 A N -0.265 122.570 122.820 0.025 0.000 1.978 73 A HA 0.369 4.689 4.320 0.000 0.000 0.220 73 A C 1.257 178.855 177.584 0.024 0.000 1.170 73 A CA 2.094 54.144 52.037 0.022 0.000 0.636 73 A CB -0.596 18.416 19.000 0.020 0.000 0.810 73 A HN 1.967 nan 8.150 nan 0.000 0.448 74 A N -1.629 121.211 122.820 0.033 0.000 2.387 74 A HA 0.745 5.065 4.320 0.000 0.000 0.303 74 A C 0.022 177.628 177.584 0.036 0.000 1.145 74 A CA 0.179 52.240 52.037 0.040 0.000 0.801 74 A CB 0.923 19.957 19.000 0.057 0.000 1.342 74 A HN 0.803 nan 8.150 nan 0.000 0.440 75 T N -2.054 112.522 114.554 0.036 0.000 2.841 75 T HA 0.774 5.124 4.350 0.000 0.000 0.296 75 T C -0.856 173.881 174.700 0.062 0.000 1.166 75 T CA -0.497 61.588 62.100 -0.025 0.000 1.007 75 T CB 1.268 70.091 68.868 -0.075 0.000 1.253 75 T HN 1.602 nan 8.240 nan 0.000 0.511 76 F N -0.989 118.963 119.950 0.003 0.000 2.578 76 F HA 0.859 5.386 4.527 0.000 0.000 0.311 76 F C -3.149 172.654 175.800 0.006 0.000 1.094 76 F CA -2.965 55.036 58.000 0.001 0.000 0.923 76 F CB 1.218 40.213 39.000 -0.009 0.000 1.230 76 F HN 0.451 nan 8.300 nan 0.000 0.450 77 P HA 0.343 nan 4.420 nan 0.000 0.278 77 P C -1.218 176.232 177.300 0.250 0.000 1.238 77 P CA -0.325 62.867 63.100 0.152 0.000 0.794 77 P CB 2.370 34.141 31.700 0.118 0.000 0.955 78 V N 3.550 123.585 119.914 0.202 0.000 2.531 78 V HA 0.346 4.466 4.120 0.000 0.000 0.301 78 V C 0.046 176.271 176.094 0.219 0.000 1.034 78 V CA -0.406 62.048 62.300 0.257 0.000 0.865 78 V CB 1.532 33.561 31.823 0.344 0.000 0.995 78 V HN 0.539 nan 8.190 nan 0.000 0.424 79 Q N 1.726 121.623 119.800 0.161 0.000 2.394 79 Q HA 0.377 4.717 4.340 0.000 0.000 0.273 79 Q C -0.831 175.230 176.000 0.102 0.000 1.089 79 Q CA -0.832 55.040 55.803 0.114 0.000 0.812 79 Q CB 2.429 31.211 28.738 0.072 0.000 1.353 79 Q HN 0.732 nan 8.270 nan 0.000 0.438 80 D N 3.405 123.862 120.400 0.096 0.000 2.389 80 D HA -0.010 4.630 4.640 0.000 0.000 0.263 80 D C -1.444 174.887 176.300 0.052 0.000 1.255 80 D CA -1.263 52.797 54.000 0.101 0.000 0.914 80 D CB 1.028 41.903 40.800 0.125 0.000 1.116 80 D HN 0.287 nan 8.370 nan 0.000 0.502 81 P HA -0.136 nan 4.420 nan 0.000 0.223 81 P C 0.678 177.911 177.300 -0.112 0.000 1.144 81 P CA 0.725 63.781 63.100 -0.073 0.000 0.783 81 P CB 0.390 32.014 31.700 -0.127 0.000 0.771 82 A N 0.794 123.598 122.820 -0.026 0.000 1.887 82 A HA 0.006 4.326 4.320 0.000 0.000 0.210 82 A C 2.296 179.968 177.584 0.148 0.000 1.221 82 A CA 1.446 53.497 52.037 0.024 0.000 0.635 82 A CB -0.936 18.182 19.000 0.198 0.000 0.881 82 A HN 0.320 nan 8.150 nan 0.000 0.456 83 S N -1.914 113.872 115.700 0.142 0.000 2.548 83 S HA 0.382 4.852 4.470 0.000 0.000 0.215 83 S C 1.475 176.124 174.600 0.083 0.000 0.976 83 S CA 1.173 59.449 58.200 0.126 0.000 0.908 83 S CB 0.038 63.306 63.200 0.114 0.000 0.781 83 S HN 1.943 nan 8.310 nan 0.000 0.519 84 G N 1.202 110.040 108.800 0.064 0.000 2.189 84 G HA2 -0.201 3.759 3.960 0.000 0.000 0.267 84 G HA3 -0.201 3.759 3.960 0.000 0.000 0.267 84 G C 0.366 175.295 174.900 0.048 0.000 0.975 84 G CA 0.122 45.250 45.100 0.047 0.000 0.644 84 G HN 1.362 nan 8.290 nan 0.000 0.537 85 A N 0.115 122.966 122.820 0.052 0.000 2.483 85 A HA 0.703 5.023 4.320 0.000 0.000 0.238 85 A C 1.044 178.656 177.584 0.046 0.000 1.070 85 A CA 0.984 53.045 52.037 0.039 0.000 0.770 85 A CB 0.355 19.372 19.000 0.028 0.000 1.008 85 A HN 2.104 nan 8.150 nan 0.000 0.497 86 A N 1.914 124.756 122.820 0.037 0.000 2.454 86 A HA 0.482 4.802 4.320 0.000 0.000 0.260 86 A C 0.833 178.441 177.584 0.041 0.000 1.106 86 A CA -0.309 51.758 52.037 0.048 0.000 0.780 86 A CB -0.120 18.901 19.000 0.037 0.000 1.044 86 A HN 0.883 nan 8.150 nan 0.000 0.498 87 L N 2.366 123.637 121.223 0.079 0.000 2.357 87 L HA 0.377 4.717 4.340 0.000 0.000 0.211 87 L C 1.233 178.127 176.870 0.040 0.000 1.075 87 L CA 0.837 55.694 54.840 0.028 0.000 0.830 87 L CB -0.048 42.054 42.059 0.072 0.000 0.996 87 L HN 0.899 nan 8.230 nan 0.000 0.467 88 G N -0.560 108.350 108.800 0.183 0.000 2.325 88 G HA2 0.316 4.276 3.960 0.000 0.000 0.297 88 G HA3 0.316 4.276 3.960 0.000 0.000 0.297 88 G C -1.903 173.080 174.900 0.138 0.000 1.448 88 G CA -0.737 44.477 45.100 0.190 0.000 0.838 88 G HN -0.226 nan 8.290 nan 0.000 0.579 89 M N 1.237 120.860 119.600 0.039 0.000 2.066 89 M HA 0.598 5.078 4.480 0.000 0.000 0.340 89 M C -0.179 176.010 176.300 -0.184 0.000 1.053 89 M CA -0.687 54.566 55.300 -0.077 0.000 0.983 89 M CB 1.198 33.771 32.600 -0.046 0.000 1.520 89 M HN 0.353 nan 8.290 nan 0.000 0.428 90 V N 3.619 123.245 119.914 -0.481 0.000 2.612 90 V HA 0.730 4.850 4.120 0.000 0.000 0.301 90 V C 0.338 176.089 176.094 -0.572 0.000 1.046 90 V CA -1.233 60.696 62.300 -0.618 0.000 0.946 90 V CB 1.536 32.749 31.823 -1.018 0.000 1.003 90 V HN 0.921 nan 8.190 nan 0.000 0.459 91 A N 2.498 125.162 122.820 -0.261 0.000 2.540 91 A HA 0.179 4.499 4.320 0.000 0.000 0.239 91 A C 0.212 177.785 177.584 -0.019 0.000 1.061 91 A CA 0.164 52.143 52.037 -0.096 0.000 0.758 91 A CB -0.081 18.923 19.000 0.007 0.000 0.991 91 A HN 0.828 nan 8.150 nan 0.000 0.502 92 D N 2.367 122.819 120.400 0.086 0.000 2.479 92 D HA 0.306 4.946 4.640 0.000 0.000 0.247 92 D C -0.346 176.036 176.300 0.136 0.000 1.119 92 D CA -0.241 53.903 54.000 0.240 0.000 0.922 92 D CB 0.174 41.137 40.800 0.272 0.000 1.014 92 D HN 0.500 nan 8.370 nan 0.000 0.510 93 C N 1.995 121.368 119.300 0.122 0.000 2.679 93 C HA 0.622 5.082 4.460 0.000 0.000 0.417 93 C C 1.330 176.352 174.990 0.053 0.000 1.302 93 C CA -0.353 58.708 59.018 0.072 0.000 1.973 93 C CB 0.338 28.115 27.740 0.061 0.000 2.715 93 C HN 0.639 nan 8.230 nan 0.000 0.628 94 G N 1.111 109.930 108.800 0.031 0.000 2.932 94 G HA2 0.479 4.439 3.960 0.000 0.000 0.283 94 G HA3 0.479 4.439 3.960 0.000 0.000 0.283 94 G C 0.709 175.610 174.900 0.003 0.000 1.336 94 G CA -0.399 44.711 45.100 0.017 0.000 1.056 94 G HN 0.537 nan 8.290 nan 0.000 0.522 95 V N 0.535 120.444 119.914 -0.008 0.000 2.380 95 V HA -0.196 3.924 4.120 0.000 0.000 0.251 95 V C 3.080 179.163 176.094 -0.018 0.000 1.063 95 V CA 1.679 63.967 62.300 -0.019 0.000 1.055 95 V CB -0.554 31.253 31.823 -0.026 0.000 0.657 95 V HN 0.507 nan 8.190 nan 0.000 0.455 96 R N 0.127 120.620 120.500 -0.012 0.000 2.073 96 R HA -0.149 4.191 4.340 0.000 0.000 0.234 96 R C 2.251 178.543 176.300 -0.013 0.000 1.134 96 R CA 1.531 57.624 56.100 -0.012 0.000 0.952 96 R CB -0.608 29.687 30.300 -0.007 0.000 0.850 96 R HN 0.544 nan 8.270 nan 0.000 0.433 97 E N 0.381 120.577 120.200 -0.006 0.000 2.204 97 E HA -0.073 4.277 4.350 0.000 0.000 0.195 97 E C 1.803 178.394 176.600 -0.015 0.000 0.990 97 E CA 1.284 57.680 56.400 -0.007 0.000 0.821 97 E CB -0.128 29.576 29.700 0.007 0.000 0.750 97 E HN 0.357 nan 8.360 nan 0.000 0.477 98 A N 0.708 123.519 122.820 -0.015 0.000 1.898 98 A HA -0.100 4.220 4.320 0.000 0.000 0.214 98 A C 1.983 179.549 177.584 -0.029 0.000 1.183 98 A CA 1.030 53.054 52.037 -0.021 0.000 0.622 98 A CB -0.188 18.799 19.000 -0.022 0.000 0.824 98 A HN 0.054 nan 8.150 nan 0.000 0.444 99 R N -0.352 120.130 120.500 -0.030 0.000 2.120 99 R HA -0.076 4.264 4.340 0.000 0.000 0.234 99 R C 2.345 178.628 176.300 -0.029 0.000 1.123 99 R CA 1.154 57.234 56.100 -0.033 0.000 0.975 99 R CB -0.404 29.876 30.300 -0.034 0.000 0.866 99 R HN 0.508 nan 8.270 nan 0.000 0.446 100 A N 1.122 123.925 122.820 -0.028 0.000 1.968 100 A HA 0.008 4.328 4.320 0.000 0.000 0.217 100 A C 2.318 179.880 177.584 -0.037 0.000 1.169 100 A CA 1.352 53.371 52.037 -0.029 0.000 0.638 100 A CB -0.339 18.643 19.000 -0.030 0.000 0.812 100 A HN 0.358 nan 8.150 nan 0.000 0.446 101 A N -0.495 122.299 122.820 -0.043 0.000 1.929 101 A HA 0.082 4.402 4.320 0.000 0.000 0.216 101 A C 2.180 179.740 177.584 -0.040 0.000 1.176 101 A CA 1.567 53.569 52.037 -0.059 0.000 0.628 101 A CB -0.733 18.231 19.000 -0.061 0.000 0.816 101 A HN 0.320 nan 8.150 nan 0.000 0.444 102 V N 0.064 119.964 119.914 -0.024 0.000 2.261 102 V HA -0.269 3.851 4.120 0.000 0.000 0.246 102 V C 2.602 178.719 176.094 0.038 0.000 1.047 102 V CA 2.229 64.528 62.300 -0.002 0.000 1.015 102 V CB -0.833 30.980 31.823 -0.018 0.000 0.642 102 V HN 0.522 nan 8.190 nan 0.000 0.446 103 R N 0.078 120.592 120.500 0.024 0.000 2.103 103 R HA -0.186 4.154 4.340 0.000 0.000 0.242 103 R C 2.425 178.778 176.300 0.087 0.000 1.142 103 R CA 1.567 57.706 56.100 0.065 0.000 0.960 103 R CB -0.651 29.664 30.300 0.025 0.000 0.858 103 R HN 0.557 nan 8.270 nan 0.000 0.439 104 A N 1.077 123.909 122.820 0.020 0.000 1.902 104 A HA -0.138 4.182 4.320 0.000 0.000 0.217 104 A C 2.354 179.940 177.584 0.003 0.000 1.181 104 A CA 1.774 53.802 52.037 -0.015 0.000 0.623 104 A CB -0.625 18.326 19.000 -0.081 0.000 0.818 104 A HN 0.420 nan 8.150 nan 0.000 0.443 105 A N -1.816 121.015 122.820 0.019 0.000 1.930 105 A HA -0.058 4.262 4.320 0.000 0.000 0.217 105 A C 2.137 179.796 177.584 0.125 0.000 1.175 105 A CA 1.567 53.625 52.037 0.034 0.000 0.627 105 A CB -0.757 18.253 19.000 0.017 0.000 0.815 105 A HN 0.691 nan 8.150 nan 0.000 0.443 106 Y N 0.764 121.093 120.300 0.049 0.000 2.181 106 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 106 Y C 2.229 178.230 175.900 0.168 0.000 1.146 106 Y CA 2.172 60.340 58.100 0.113 0.000 1.164 106 Y CB -0.189 38.308 38.460 0.061 0.000 0.982 106 Y HN 0.464 nan 8.280 nan 0.000 0.515 107 E N -0.479 119.781 120.200 0.099 0.000 2.107 107 E HA -0.134 4.216 4.350 0.000 0.000 0.191 107 E C 2.298 178.885 176.600 -0.021 0.000 0.982 107 E CA 0.756 57.160 56.400 0.008 0.000 0.809 107 E CB -0.229 29.503 29.700 0.053 0.000 0.756 107 E HN 0.546 nan 8.360 nan 0.000 0.459 108 A N 0.882 123.710 122.820 0.013 0.000 1.969 108 A HA -0.167 4.153 4.320 0.000 0.000 0.218 108 A C 1.909 179.547 177.584 0.089 0.000 1.169 108 A CA 0.802 52.848 52.037 0.015 0.000 0.635 108 A CB -0.608 18.369 19.000 -0.038 0.000 0.810 108 A HN 0.353 nan 8.150 nan 0.000 0.445 109 F N 0.684 120.605 119.950 -0.047 0.000 2.134 109 F HA -0.218 4.309 4.527 0.000 0.000 0.299 109 F C 2.203 177.986 175.800 -0.029 0.000 1.097 109 F CA 1.521 59.523 58.000 0.004 0.000 1.264 109 F CB -0.772 38.184 39.000 -0.074 0.000 1.001 109 F HN 0.268 nan 8.300 nan 0.000 0.479 110 C N 0.879 119.955 119.300 -0.372 0.000 2.422 110 C HA -0.068 4.392 4.460 0.000 0.000 0.286 110 C C 2.708 177.525 174.990 -0.288 0.000 1.412 110 C CA 0.895 59.648 59.018 -0.441 0.000 1.786 110 C CB -1.531 26.040 27.740 -0.282 0.000 1.835 110 C HN 0.470 nan 8.230 nan 0.000 0.533 111 R N -1.864 118.544 120.500 -0.154 0.000 2.164 111 R HA 0.009 4.350 4.340 0.000 0.000 0.198 111 R C 2.255 178.556 176.300 0.002 0.000 1.028 111 R CA 0.268 56.330 56.100 -0.063 0.000 1.083 111 R CB -0.434 29.866 30.300 -0.001 0.000 1.026 111 R HN 0.670 nan 8.270 nan 0.000 0.514 112 W N 4.172 125.375 121.300 -0.161 0.000 2.363 112 W HA -0.198 4.462 4.660 0.000 0.000 0.296 112 W C 1.757 178.194 176.519 -0.135 0.000 1.212 112 W CA 1.463 58.747 57.345 -0.101 0.000 1.260 112 W CB 0.056 29.502 29.460 -0.022 0.000 1.131 112 W HN 0.011 nan 8.180 nan 0.000 0.530 113 R N 0.556 120.911 120.500 -0.242 0.000 2.152 113 R HA -0.181 4.160 4.340 0.000 0.000 0.232 113 R C 1.392 177.514 176.300 -0.296 0.000 1.117 113 R CA 1.771 57.661 56.100 -0.350 0.000 0.981 113 R CB -0.687 29.243 30.300 -0.617 0.000 0.870 113 R HN 0.056 nan 8.270 nan 0.000 0.451 114 E N 0.847 120.894 120.200 -0.255 0.000 2.299 114 E HA 0.094 4.444 4.350 0.000 0.000 0.193 114 E C -0.008 176.476 176.600 -0.192 0.000 0.998 114 E CA 0.183 56.469 56.400 -0.190 0.000 0.851 114 E CB 0.363 29.977 29.700 -0.144 0.000 0.795 114 E HN 0.096 nan 8.360 nan 0.000 0.492 115 V N 2.174 121.933 119.914 -0.258 0.000 2.655 115 V HA -0.005 4.115 4.120 0.000 0.000 0.300 115 V C 0.601 176.521 176.094 -0.290 0.000 1.044 115 V CA -0.050 62.087 62.300 -0.273 0.000 1.095 115 V CB 0.947 32.533 31.823 -0.394 0.000 0.952 115 V HN 0.284 nan 8.190 nan 0.000 0.485 116 S N 4.084 119.665 115.700 -0.198 0.000 2.566 116 S HA 0.254 4.724 4.470 0.000 0.000 0.280 116 S C 1.299 175.778 174.600 -0.202 0.000 1.343 116 S CA -0.010 58.090 58.200 -0.165 0.000 1.036 116 S CB 1.134 64.270 63.200 -0.107 0.000 0.866 116 S HN 1.127 nan 8.310 nan 0.000 0.526 117 A N 2.264 124.982 122.820 -0.170 0.000 1.972 117 A HA -0.079 4.241 4.320 0.000 0.000 0.219 117 A C 2.148 179.657 177.584 -0.125 0.000 1.169 117 A CA 1.641 53.578 52.037 -0.166 0.000 0.635 117 A CB -0.753 18.162 19.000 -0.141 0.000 0.810 117 A HN 0.966 nan 8.150 nan 0.000 0.446 118 K N -0.383 119.958 120.400 -0.097 0.000 2.148 118 K HA -0.188 4.132 4.320 0.000 0.000 0.204 118 K C 1.926 178.495 176.600 -0.052 0.000 1.050 118 K CA 1.601 57.849 56.287 -0.064 0.000 0.942 118 K CB -0.042 32.430 32.500 -0.048 0.000 0.724 118 K HN 0.404 nan 8.250 nan 0.000 0.446 119 E N 1.037 121.190 120.200 -0.077 0.000 2.051 119 E HA -0.089 4.261 4.350 0.000 0.000 0.189 119 E C 1.792 178.365 176.600 -0.044 0.000 0.979 119 E CA 1.352 57.719 56.400 -0.054 0.000 0.803 119 E CB 0.042 29.698 29.700 -0.075 0.000 0.761 119 E HN 0.223 nan 8.360 nan 0.000 0.451 120 R N 0.084 120.488 120.500 -0.160 0.000 2.096 120 R HA -0.087 4.253 4.340 0.000 0.000 0.235 120 R C 2.610 178.953 176.300 0.072 0.000 1.127 120 R CA 1.348 57.367 56.100 -0.135 0.000 0.968 120 R CB -0.615 29.436 30.300 -0.416 0.000 0.861 120 R HN 0.171 nan 8.270 nan 0.000 0.440 121 S N 0.306 116.012 115.700 0.011 0.000 2.382 121 S HA -0.164 4.306 4.470 0.000 0.000 0.228 121 S C 2.100 176.748 174.600 0.080 0.000 1.027 121 S CA 1.754 59.977 58.200 0.040 0.000 0.991 121 S CB -0.167 63.023 63.200 -0.017 0.000 0.823 121 S HN 0.329 nan 8.310 nan 0.000 0.469 122 S N 0.539 116.281 115.700 0.070 0.000 2.368 122 S HA 0.033 4.503 4.470 0.000 0.000 0.224 122 S C 1.837 176.521 174.600 0.140 0.000 1.029 122 S CA 1.302 59.555 58.200 0.088 0.000 0.988 122 S CB -0.537 62.700 63.200 0.062 0.000 0.838 122 S HN 0.592 nan 8.310 nan 0.000 0.462 123 L N 0.863 122.190 121.223 0.174 0.000 2.056 123 L HA -0.027 4.314 4.340 0.000 0.000 0.207 123 L C 2.459 179.506 176.870 0.295 0.000 1.078 123 L CA 0.941 55.912 54.840 0.218 0.000 0.749 123 L CB -0.526 41.698 42.059 0.275 0.000 0.901 123 L HN 0.314 nan 8.230 nan 0.000 0.433 124 L N -0.387 121.028 121.223 0.320 0.000 2.131 124 L HA -0.215 4.125 4.340 0.000 0.000 0.210 124 L C 2.841 179.906 176.870 0.325 0.000 1.092 124 L CA 1.181 56.243 54.840 0.369 0.000 0.759 124 L CB -0.366 41.865 42.059 0.286 0.000 0.903 124 L HN 0.254 nan 8.230 nan 0.000 0.435 125 R N 0.309 120.960 120.500 0.252 0.000 2.075 125 R HA -0.119 4.221 4.340 0.000 0.000 0.226 125 R C 2.265 178.753 176.300 0.313 0.000 1.114 125 R CA 1.017 57.278 56.100 0.269 0.000 0.972 125 R CB 0.073 30.483 30.300 0.184 0.000 0.869 125 R HN 0.219 nan 8.270 nan 0.000 0.437 126 K N -0.451 120.098 120.400 0.249 0.000 2.103 126 K HA -0.205 4.115 4.320 0.000 0.000 0.207 126 K C 1.776 178.534 176.600 0.263 0.000 1.048 126 K CA 1.397 57.806 56.287 0.203 0.000 0.930 126 K CB -0.303 32.284 32.500 0.146 0.000 0.716 126 K HN 0.280 nan 8.250 nan 0.000 0.444 127 W N 1.169 122.521 121.300 0.087 0.000 2.358 127 W HA -0.242 4.418 4.660 0.000 0.000 0.303 127 W C 2.064 178.633 176.519 0.083 0.000 1.208 127 W CA 1.066 58.443 57.345 0.053 0.000 1.274 127 W CB -0.901 28.580 29.460 0.035 0.000 1.138 127 W HN 0.133 nan 8.180 nan 0.000 0.515 128 Y N 2.008 122.418 120.300 0.183 0.000 2.145 128 Y HA -0.260 4.291 4.550 0.000 0.000 0.286 128 Y C 2.224 178.173 175.900 0.082 0.000 1.145 128 Y CA 2.580 60.715 58.100 0.059 0.000 1.148 128 Y CB -1.115 37.391 38.460 0.077 0.000 0.981 128 Y HN -0.145 nan 8.280 nan 0.000 0.507 129 N N 0.684 119.301 118.700 -0.138 0.000 2.166 129 N HA -0.182 4.559 4.740 0.000 0.000 0.186 129 N C 1.962 177.390 175.510 -0.136 0.000 1.019 129 N CA 1.726 54.631 53.050 -0.242 0.000 0.856 129 N CB -0.496 37.978 38.487 -0.022 0.000 0.993 129 N HN 0.438 nan 8.380 nan 0.000 0.426 130 L N 0.531 121.755 121.223 0.002 0.000 2.093 130 L HA -0.055 4.285 4.340 0.000 0.000 0.208 130 L C 2.456 179.332 176.870 0.011 0.000 1.085 130 L CA 0.788 55.652 54.840 0.041 0.000 0.755 130 L CB -0.255 41.880 42.059 0.127 0.000 0.904 130 L HN 0.149 nan 8.230 nan 0.000 0.435 131 M N -0.810 118.781 119.600 -0.015 0.000 2.086 131 M HA -0.214 4.266 4.480 0.000 0.000 0.261 131 M C 2.276 178.511 176.300 -0.108 0.000 1.067 131 M CA 1.559 56.830 55.300 -0.049 0.000 1.116 131 M CB -0.228 32.325 32.600 -0.078 0.000 1.348 131 M HN 0.173 nan 8.290 nan 0.000 0.407 132 I N 0.428 120.863 120.570 -0.225 0.000 2.226 132 I HA -0.277 3.893 4.170 0.000 0.000 0.245 132 I C 2.305 178.364 176.117 -0.098 0.000 1.100 132 I CA 1.672 62.852 61.300 -0.200 0.000 1.374 132 I CB -1.379 36.425 38.000 -0.327 0.000 1.057 132 I HN 0.430 nan 8.210 nan 0.000 0.413 133 Q N 0.339 120.088 119.800 -0.085 0.000 2.181 133 Q HA -0.170 4.171 4.340 0.000 0.000 0.205 133 Q C 1.120 177.114 176.000 -0.011 0.000 0.980 133 Q CA 1.179 56.961 55.803 -0.035 0.000 0.862 133 Q CB -0.075 28.651 28.738 -0.021 0.000 0.905 133 Q HN 0.541 nan 8.270 nan 0.000 0.429 134 N N 0.329 119.023 118.700 -0.009 0.000 2.238 134 N HA 0.013 4.753 4.740 0.000 0.000 0.222 134 N C 0.816 176.331 175.510 0.008 0.000 1.133 134 N CA 0.068 53.123 53.050 0.008 0.000 0.854 134 N CB 0.492 38.990 38.487 0.018 0.000 1.041 134 N HN 0.325 nan 8.380 nan 0.000 0.510 135 K N 0.630 121.032 120.400 0.003 0.000 2.074 135 K HA -0.162 4.158 4.320 0.000 0.000 0.209 135 K C 0.775 177.387 176.600 0.021 0.000 1.048 135 K CA 1.362 57.656 56.287 0.011 0.000 0.926 135 K CB -0.024 32.497 32.500 0.035 0.000 0.713 135 K HN -0.060 nan 8.250 nan 0.000 0.444 136 D N 1.540 121.991 120.400 0.086 0.000 2.097 136 D HA -0.151 4.489 4.640 0.000 0.000 0.195 136 D C 1.680 177.987 176.300 0.012 0.000 0.989 136 D CA 1.404 55.476 54.000 0.121 0.000 0.827 136 D CB -0.292 40.601 40.800 0.155 0.000 0.966 136 D HN 0.334 nan 8.370 nan 0.000 0.456 137 D N 0.577 120.988 120.400 0.019 0.000 2.144 137 D HA -0.060 4.580 4.640 0.000 0.000 0.200 137 D C 2.435 178.732 176.300 -0.004 0.000 0.978 137 D CA 0.255 54.262 54.000 0.012 0.000 0.833 137 D CB -0.216 40.591 40.800 0.012 0.000 0.961 137 D HN 0.235 nan 8.370 nan 0.000 0.470 138 L N 0.757 121.972 121.223 -0.013 0.000 2.131 138 L HA -0.125 4.215 4.340 0.000 0.000 0.210 138 L C 2.521 179.361 176.870 -0.051 0.000 1.092 138 L CA 0.918 55.752 54.840 -0.010 0.000 0.759 138 L CB -0.338 41.719 42.059 -0.003 0.000 0.903 138 L HN -0.021 nan 8.230 nan 0.000 0.435 139 A N 0.057 122.790 122.820 -0.146 0.000 1.897 139 A HA -0.155 4.165 4.320 0.000 0.000 0.215 139 A C 2.369 179.850 177.584 -0.173 0.000 1.181 139 A CA 1.050 52.926 52.037 -0.268 0.000 0.620 139 A CB -0.362 18.184 19.000 -0.756 0.000 0.821 139 A HN 0.286 nan 8.150 nan 0.000 0.443 140 R N -0.475 119.980 120.500 -0.074 0.000 2.096 140 R HA -0.048 4.292 4.340 0.000 0.000 0.235 140 R C 1.925 178.287 176.300 0.103 0.000 1.127 140 R CA 1.528 57.685 56.100 0.095 0.000 0.968 140 R CB -0.485 29.940 30.300 0.209 0.000 0.861 140 R HN 0.557 nan 8.270 nan 0.000 0.440 141 I N 0.629 121.229 120.570 0.050 0.000 2.226 141 I HA -0.288 3.882 4.170 0.000 0.000 0.245 141 I C 2.250 178.410 176.117 0.072 0.000 1.100 141 I CA 1.337 62.671 61.300 0.057 0.000 1.374 141 I CB -0.202 37.831 38.000 0.055 0.000 1.057 141 I HN 0.157 nan 8.210 nan 0.000 0.413 142 I N 0.204 120.790 120.570 0.027 0.000 2.179 142 I HA -0.277 3.893 4.170 0.000 0.000 0.242 142 I C 2.516 178.615 176.117 -0.030 0.000 1.088 142 I CA 1.576 62.887 61.300 0.019 0.000 1.357 142 I CB -0.571 37.418 38.000 -0.018 0.000 1.051 142 I HN 0.212 nan 8.210 nan 0.000 0.409 143 T N 0.777 115.244 114.554 -0.146 0.000 2.788 143 T HA -0.131 4.219 4.350 0.000 0.000 0.268 143 T C 2.036 176.600 174.700 -0.228 0.000 1.044 143 T CA 1.361 63.268 62.100 -0.322 0.000 1.139 143 T CB -0.258 68.162 68.868 -0.746 0.000 0.867 143 T HN 0.473 nan 8.240 nan 0.000 0.454 144 A N 2.127 124.944 122.820 -0.004 0.000 1.877 144 A HA -0.183 4.137 4.320 0.000 0.000 0.216 144 A C 2.171 179.850 177.584 0.159 0.000 1.186 144 A CA 1.943 54.121 52.037 0.236 0.000 0.620 144 A CB -0.446 18.710 19.000 0.259 0.000 0.822 144 A HN 0.771 nan 8.150 nan 0.000 0.443 145 E N -0.554 119.741 120.200 0.157 0.000 2.216 145 E HA -0.028 4.322 4.350 0.000 0.000 0.192 145 E C 1.868 178.563 176.600 0.158 0.000 0.973 145 E CA 0.979 57.498 56.400 0.198 0.000 0.851 145 E CB -0.259 29.632 29.700 0.318 0.000 0.804 145 E HN 0.606 nan 8.360 nan 0.000 0.477 146 S N -0.174 115.616 115.700 0.150 0.000 2.470 146 S HA 0.284 4.754 4.470 0.000 0.000 0.222 146 S C 1.884 176.567 174.600 0.139 0.000 1.024 146 S CA 0.441 58.779 58.200 0.229 0.000 0.931 146 S CB 0.252 63.566 63.200 0.190 0.000 0.791 146 S HN 0.555 nan 8.310 nan 0.000 0.513 147 G N 2.106 110.927 108.800 0.035 0.000 2.217 147 G HA2 -0.318 3.642 3.960 0.000 0.000 0.246 147 G HA3 -0.318 3.642 3.960 0.000 0.000 0.246 147 G C 0.054 174.938 174.900 -0.027 0.000 0.990 147 G CA 0.256 45.350 45.100 -0.010 0.000 0.627 147 G HN 0.994 nan 8.290 nan 0.000 0.522 148 K N 1.026 121.411 120.400 -0.026 0.000 2.414 148 K HA 0.462 4.782 4.320 0.000 0.000 0.272 148 K C -2.555 173.992 176.600 -0.089 0.000 0.993 148 K CA -1.192 55.069 56.287 -0.044 0.000 0.964 148 K CB 0.501 32.953 32.500 -0.080 0.000 0.925 148 K HN 0.097 nan 8.250 nan 0.000 0.487 149 P HA -0.086 nan 4.420 nan 0.000 0.267 149 P C 0.745 177.999 177.300 -0.075 0.000 1.200 149 P CA -0.066 62.999 63.100 -0.058 0.000 0.772 149 P CB 0.475 32.174 31.700 -0.001 0.000 0.855 150 L N 2.397 123.564 121.223 -0.094 0.000 2.021 150 L HA -0.293 4.047 4.340 0.000 0.000 0.215 150 L C 2.359 179.295 176.870 0.111 0.000 1.074 150 L CA 1.977 56.797 54.840 -0.033 0.000 0.760 150 L CB -0.423 41.668 42.059 0.055 0.000 0.889 150 L HN 0.512 nan 8.230 nan 0.000 0.433 151 K N -0.045 120.423 120.400 0.112 0.000 2.063 151 K HA -0.233 4.087 4.320 0.000 0.000 0.208 151 K C 1.859 178.522 176.600 0.104 0.000 1.048 151 K CA 1.763 58.123 56.287 0.123 0.000 0.928 151 K CB -0.000 32.537 32.500 0.062 0.000 0.713 151 K HN 0.417 nan 8.250 nan 0.000 0.442 152 E N -0.323 119.910 120.200 0.055 0.000 2.107 152 E HA -0.144 4.206 4.350 0.000 0.000 0.191 152 E C 1.953 178.575 176.600 0.037 0.000 0.982 152 E CA 0.823 57.249 56.400 0.044 0.000 0.809 152 E CB -0.040 29.671 29.700 0.019 0.000 0.756 152 E HN 0.415 nan 8.360 nan 0.000 0.459 153 A N 1.392 124.207 122.820 -0.009 0.000 1.930 153 A HA -0.192 4.128 4.320 0.000 0.000 0.217 153 A C 1.871 179.423 177.584 -0.055 0.000 1.175 153 A CA 1.199 53.200 52.037 -0.058 0.000 0.627 153 A CB -0.610 18.302 19.000 -0.147 0.000 0.815 153 A HN 0.255 nan 8.150 nan 0.000 0.443 154 H N -0.660 118.409 119.070 -0.001 0.000 2.389 154 H HA -0.100 4.456 4.556 0.000 0.000 0.299 154 H C 2.445 177.772 175.328 -0.001 0.000 1.081 154 H CA 1.392 57.440 56.048 -0.001 0.000 1.345 154 H CB -0.433 29.329 29.762 0.000 0.000 1.393 154 H HN 0.519 nan 8.280 nan 0.000 0.520 155 G N 0.433 109.312 108.800 0.132 0.000 2.408 155 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 155 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 155 G C 1.660 176.608 174.900 0.079 0.000 1.150 155 G CA 0.767 45.916 45.100 0.082 0.000 0.776 155 G HN 0.465 nan 8.290 nan 0.000 0.542 156 E N 0.012 120.276 120.200 0.107 0.000 2.047 156 E HA -0.096 4.254 4.350 0.000 0.000 0.191 156 E C 2.413 179.087 176.600 0.123 0.000 0.987 156 E CA 0.551 57.057 56.400 0.178 0.000 0.799 156 E CB -0.116 29.717 29.700 0.222 0.000 0.752 156 E HN 0.243 nan 8.360 nan 0.000 0.449 157 I N 1.412 122.006 120.570 0.042 0.000 2.335 157 I HA -0.272 3.898 4.170 0.000 0.000 0.251 157 I C 2.347 178.410 176.117 -0.090 0.000 1.129 157 I CA 1.168 62.461 61.300 -0.012 0.000 1.402 157 I CB -0.918 37.057 38.000 -0.042 0.000 1.069 157 I HN 0.330 nan 8.210 nan 0.000 0.424 158 L N -1.142 119.998 121.223 -0.138 0.000 2.023 158 L HA -0.259 4.081 4.340 0.000 0.000 0.205 158 L C 2.673 179.184 176.870 -0.599 0.000 1.073 158 L CA 1.300 55.863 54.840 -0.461 0.000 0.745 158 L CB -0.866 40.969 42.059 -0.374 0.000 0.900 158 L HN 0.122 nan 8.230 nan 0.000 0.435 159 Y N 0.307 120.416 120.300 -0.318 0.000 2.151 159 Y HA -0.338 4.212 4.550 0.000 0.000 0.284 159 Y C 3.026 178.882 175.900 -0.074 0.000 1.166 159 Y CA 1.680 59.682 58.100 -0.162 0.000 1.163 159 Y CB -0.456 37.964 38.460 -0.066 0.000 0.974 159 Y HN 0.106 nan 8.280 nan 0.000 0.511 160 S N -0.425 115.318 115.700 0.070 0.000 2.356 160 S HA -0.192 4.278 4.470 0.000 0.000 0.223 160 S C 2.283 176.897 174.600 0.022 0.000 1.032 160 S CA 1.299 59.554 58.200 0.092 0.000 1.005 160 S CB -0.788 62.450 63.200 0.064 0.000 0.867 160 S HN 0.594 nan 8.310 nan 0.000 0.449 161 A N 0.381 123.165 122.820 -0.061 0.000 1.933 161 A HA 0.056 4.376 4.320 0.000 0.000 0.218 161 A C 1.938 179.644 177.584 0.203 0.000 1.175 161 A CA 1.254 53.328 52.037 0.061 0.000 0.628 161 A CB -1.029 17.971 19.000 0.000 0.000 0.814 161 A HN 0.693 nan 8.150 nan 0.000 0.444 162 F N -1.835 118.118 119.950 0.005 0.000 2.269 162 F HA -0.138 4.389 4.527 0.000 0.000 0.301 162 F C 2.004 177.624 175.800 -0.301 0.000 1.082 162 F CA 0.438 58.310 58.000 -0.214 0.000 1.360 162 F CB -0.282 38.541 39.000 -0.296 0.000 1.041 162 F HN 0.235 nan 8.300 nan 0.000 0.512 163 F N 0.126 120.066 119.950 -0.017 0.000 2.163 163 F HA -0.164 4.363 4.527 0.000 0.000 0.297 163 F C 2.160 178.042 175.800 0.137 0.000 1.094 163 F CA 0.848 58.850 58.000 0.003 0.000 1.290 163 F CB -0.408 38.580 39.000 -0.020 0.000 1.017 163 F HN -0.156 nan 8.300 nan 0.000 0.483 164 L N -0.145 121.202 121.223 0.206 0.000 2.046 164 L HA -0.224 4.116 4.340 0.000 0.000 0.208 164 L C 2.466 179.376 176.870 0.066 0.000 1.077 164 L CA 1.594 56.495 54.840 0.102 0.000 0.747 164 L CB -0.673 41.339 42.059 -0.079 0.000 0.896 164 L HN 0.204 nan 8.230 nan 0.000 0.432 165 E N 0.019 120.147 120.200 -0.121 0.000 2.038 165 E HA -0.289 4.061 4.350 0.000 0.000 0.195 165 E C 2.141 178.639 176.600 -0.169 0.000 1.000 165 E CA 1.647 57.814 56.400 -0.388 0.000 0.803 165 E CB -0.312 28.837 29.700 -0.919 0.000 0.750 165 E HN 0.548 nan 8.360 nan 0.000 0.448 166 W N 0.556 121.667 121.300 -0.315 0.000 2.333 166 W HA -0.253 4.407 4.660 0.000 0.000 0.316 166 W C 1.615 177.910 176.519 -0.373 0.000 1.215 166 W CA 1.381 58.490 57.345 -0.394 0.000 1.278 166 W CB -0.620 28.506 29.460 -0.557 0.000 1.154 166 W HN 0.126 nan 8.180 nan 0.000 0.486 167 F N 1.139 121.091 119.950 0.004 0.000 2.293 167 F HA -0.194 4.333 4.527 0.000 0.000 0.300 167 F C 3.007 178.726 175.800 -0.135 0.000 1.086 167 F CA 1.579 59.521 58.000 -0.097 0.000 1.375 167 F CB -1.021 38.023 39.000 0.073 0.000 1.045 167 F HN -0.164 nan 8.300 nan 0.000 0.516 168 S N 0.471 116.194 115.700 0.037 0.000 2.365 168 S HA -0.253 4.217 4.470 0.000 0.000 0.225 168 S C 1.900 176.440 174.600 -0.099 0.000 1.039 168 S CA 1.929 60.137 58.200 0.014 0.000 1.033 168 S CB -0.316 62.891 63.200 0.012 0.000 0.887 168 S HN 0.511 nan 8.310 nan 0.000 0.447 169 E N 0.064 120.121 120.200 -0.237 0.000 2.204 169 E HA -0.066 4.284 4.350 0.000 0.000 0.194 169 E C 2.146 178.528 176.600 -0.364 0.000 0.989 169 E CA 0.910 57.119 56.400 -0.318 0.000 0.824 169 E CB -0.027 29.410 29.700 -0.439 0.000 0.756 169 E HN 0.570 nan 8.360 nan 0.000 0.477 170 E N 0.487 120.448 120.200 -0.400 0.000 2.216 170 E HA -0.058 4.292 4.350 0.000 0.000 0.192 170 E C 2.072 178.574 176.600 -0.163 0.000 0.988 170 E CA 0.592 56.811 56.400 -0.301 0.000 0.834 170 E CB -0.017 29.566 29.700 -0.195 0.000 0.772 170 E HN 0.204 nan 8.360 nan 0.000 0.479 171 A N 1.768 124.528 122.820 -0.100 0.000 1.917 171 A HA -0.217 4.103 4.320 0.000 0.000 0.219 171 A C 2.045 179.543 177.584 -0.143 0.000 1.182 171 A CA 1.466 53.452 52.037 -0.084 0.000 0.633 171 A CB -0.457 18.515 19.000 -0.048 0.000 0.819 171 A HN 0.129 nan 8.150 nan 0.000 0.448 172 R N -1.144 119.259 120.500 -0.161 0.000 2.310 172 R HA 0.139 4.479 4.340 0.000 0.000 0.202 172 R C 0.666 176.792 176.300 -0.290 0.000 0.933 172 R CA 0.304 56.298 56.100 -0.176 0.000 1.054 172 R CB 0.078 30.305 30.300 -0.121 0.000 0.985 172 R HN 0.382 nan 8.270 nan 0.000 0.489 173 R N 0.583 120.857 120.500 -0.377 0.000 2.696 173 R HA 0.193 4.533 4.340 0.000 0.000 0.355 173 R C -0.652 175.122 176.300 -0.877 0.000 1.138 173 R CA -0.153 55.523 56.100 -0.708 0.000 1.059 173 R CB 1.224 31.310 30.300 -0.357 0.000 1.380 173 R HN -0.094 nan 8.270 nan 0.000 0.578 174 V N 2.322 121.878 119.914 -0.596 0.000 2.356 174 V HA 0.151 4.271 4.120 0.000 0.000 0.258 174 V C -0.411 175.471 176.094 -0.353 0.000 1.065 174 V CA -0.245 61.845 62.300 -0.349 0.000 0.935 174 V CB -0.319 31.412 31.823 -0.155 0.000 1.061 174 V HN 0.216 nan 8.190 nan 0.000 0.484 175 Y N 2.744 123.044 120.300 -0.000 0.000 2.330 175 Y HA 0.662 5.212 4.550 0.000 0.000 0.336 175 Y C 1.047 176.957 175.900 0.016 0.000 1.036 175 Y CA -0.440 57.662 58.100 0.003 0.000 1.125 175 Y CB 1.526 39.983 38.460 -0.005 0.000 1.194 175 Y HN 0.649 nan 8.280 nan 0.000 0.469 176 G N 1.444 110.355 108.800 0.185 0.000 2.535 176 G HA2 0.508 4.468 3.960 0.000 0.000 0.303 176 G HA3 0.508 4.468 3.960 0.000 0.000 0.303 176 G C -1.330 173.638 174.900 0.113 0.000 1.237 176 G CA -0.710 44.464 45.100 0.124 0.000 0.986 176 G HN 0.664 nan 8.290 nan 0.000 0.494 177 D N -1.549 118.904 120.400 0.089 0.000 2.493 177 D HA 0.567 5.207 4.640 0.000 0.000 0.239 177 D C -0.669 175.672 176.300 0.067 0.000 1.049 177 D CA -0.565 53.475 54.000 0.066 0.000 1.008 177 D CB 2.428 43.259 40.800 0.052 0.000 1.398 177 D HN 0.254 nan 8.370 nan 0.000 0.513 178 I N 1.306 121.907 120.570 0.052 0.000 2.411 178 I HA 0.349 4.519 4.170 0.000 0.000 0.284 178 I C -0.833 175.317 176.117 0.055 0.000 1.012 178 I CA -0.576 60.758 61.300 0.057 0.000 1.119 178 I CB 0.948 38.973 38.000 0.043 0.000 1.261 178 I HN 0.169 nan 8.210 nan 0.000 0.448 179 I N 4.750 125.356 120.570 0.060 0.000 2.525 179 I HA 0.298 4.469 4.170 0.000 0.000 0.301 179 I C -0.215 175.947 176.117 0.076 0.000 0.992 179 I CA -0.793 60.538 61.300 0.052 0.000 1.162 179 I CB 1.594 39.596 38.000 0.004 0.000 1.332 179 I HN 0.507 nan 8.210 nan 0.000 0.458 180 H N 3.473 122.543 119.070 0.001 0.000 2.502 180 H HA 0.509 5.066 4.556 0.000 0.000 0.327 180 H C -0.550 174.780 175.328 0.004 0.000 1.099 180 H CA -0.265 55.785 56.048 0.005 0.000 1.323 180 H CB 1.074 30.835 29.762 -0.001 0.000 1.450 180 H HN 0.692 nan 8.280 nan 0.000 0.502 181 T N 2.217 116.406 114.554 -0.609 0.000 2.916 181 T HA 0.324 4.674 4.350 0.000 0.000 0.292 181 T C -1.897 172.513 174.700 -0.484 0.000 1.055 181 T CA -1.937 59.936 62.100 -0.378 0.000 1.009 181 T CB 1.627 70.399 68.868 -0.159 0.000 1.118 181 T HN 0.371 nan 8.240 nan 0.000 0.497 182 P HA 0.015 nan 4.420 nan 0.000 0.213 182 P C 0.618 177.865 177.300 -0.089 0.000 1.176 182 P CA 1.336 64.375 63.100 -0.102 0.000 0.919 182 P CB -0.555 31.124 31.700 -0.035 0.000 0.791 183 A N 0.142 122.923 122.820 -0.065 0.000 2.591 183 A HA -0.146 4.174 4.320 0.000 0.000 0.244 183 A C 1.035 178.598 177.584 -0.035 0.000 1.031 183 A CA 0.692 52.709 52.037 -0.033 0.000 0.767 183 A CB -0.307 18.685 19.000 -0.014 0.000 0.942 183 A HN 0.227 nan 8.150 nan 0.000 0.514 184 K N 1.153 121.550 120.400 -0.006 0.000 2.426 184 K HA -0.024 4.296 4.320 0.000 0.000 0.193 184 K C 0.461 177.068 176.600 0.011 0.000 1.028 184 K CA 0.862 57.153 56.287 0.008 0.000 1.047 184 K CB 0.272 32.784 32.500 0.020 0.000 0.821 184 K HN 0.880 nan 8.250 nan 0.000 0.513 185 D N 1.407 121.814 120.400 0.013 0.000 2.325 185 D HA -0.046 4.594 4.640 0.000 0.000 0.225 185 D C 0.091 176.414 176.300 0.038 0.000 1.096 185 D CA -0.111 53.904 54.000 0.024 0.000 0.844 185 D CB 0.140 40.955 40.800 0.024 0.000 0.925 185 D HN 0.195 nan 8.370 nan 0.000 0.513 186 R N -1.662 118.856 120.500 0.031 0.000 2.710 186 R HA 0.628 4.968 4.340 0.000 0.000 0.270 186 R C -1.214 175.111 176.300 0.043 0.000 1.021 186 R CA -1.005 55.130 56.100 0.059 0.000 0.889 186 R CB 1.251 31.592 30.300 0.069 0.000 1.243 186 R HN -0.268 nan 8.270 nan 0.000 0.464 187 R N 0.541 121.089 120.500 0.080 0.000 2.686 187 R HA 0.613 4.954 4.340 0.000 0.000 0.286 187 R C -1.144 175.242 176.300 0.143 0.000 0.969 187 R CA -0.886 55.254 56.100 0.067 0.000 0.898 187 R CB 2.259 32.562 30.300 0.006 0.000 1.183 187 R HN 0.820 nan 8.270 nan 0.000 0.456 188 A N 4.095 127.000 122.820 0.141 0.000 2.271 188 A HA 0.689 5.009 4.320 0.000 0.000 0.317 188 A C -0.503 177.199 177.584 0.196 0.000 1.245 188 A CA -0.565 51.616 52.037 0.240 0.000 0.857 188 A CB 0.510 19.623 19.000 0.188 0.000 1.175 188 A HN 0.549 nan 8.150 nan 0.000 0.512 189 L N 2.550 123.919 121.223 0.242 0.000 2.346 189 L HA 0.670 5.010 4.340 0.000 0.000 0.274 189 L C -0.873 176.123 176.870 0.211 0.000 1.007 189 L CA -1.038 53.910 54.840 0.181 0.000 0.818 189 L CB 2.178 44.333 42.059 0.160 0.000 1.284 189 L HN 0.375 nan 8.230 nan 0.000 0.424 190 V N 3.986 123.991 119.914 0.152 0.000 2.443 190 V HA 0.434 4.554 4.120 0.000 0.000 0.293 190 V C 0.016 176.177 176.094 0.113 0.000 1.021 190 V CA -0.393 61.995 62.300 0.146 0.000 0.848 190 V CB 1.754 33.642 31.823 0.109 0.000 0.998 190 V HN 0.515 nan 8.190 nan 0.000 0.424 191 L N 4.171 125.458 121.223 0.105 0.000 2.375 191 L HA 0.660 5.000 4.340 0.000 0.000 0.268 191 L C -0.012 176.905 176.870 0.078 0.000 1.058 191 L CA -0.803 54.086 54.840 0.082 0.000 0.803 191 L CB 1.497 43.597 42.059 0.068 0.000 1.212 191 L HN 0.493 nan 8.230 nan 0.000 0.451 192 K N 2.160 122.599 120.400 0.065 0.000 2.376 192 K HA 0.529 4.849 4.320 0.000 0.000 0.257 192 K C -1.224 175.410 176.600 0.057 0.000 0.939 192 K CA -0.663 55.662 56.287 0.064 0.000 0.809 192 K CB 2.334 34.869 32.500 0.058 0.000 1.121 192 K HN 0.526 nan 8.250 nan 0.000 0.425 193 Q N 2.266 122.110 119.800 0.073 0.000 2.423 193 Q HA 0.420 4.760 4.340 0.000 0.000 0.278 193 Q C -2.583 173.492 176.000 0.125 0.000 1.097 193 Q CA -2.324 53.529 55.803 0.085 0.000 0.809 193 Q CB 2.551 31.340 28.738 0.086 0.000 1.391 193 Q HN 0.356 nan 8.270 nan 0.000 0.428 194 P HA 0.064 nan 4.420 nan 0.000 0.271 194 P C 0.216 177.653 177.300 0.229 0.000 1.218 194 P CA 0.150 63.389 63.100 0.232 0.000 0.780 194 P CB 1.065 32.962 31.700 0.329 0.000 0.901 195 I N 0.686 121.344 120.570 0.145 0.000 2.252 195 I HA -0.083 4.087 4.170 0.000 0.000 0.245 195 I C 1.654 177.698 176.117 -0.122 0.000 1.102 195 I CA 2.140 63.471 61.300 0.051 0.000 1.385 195 I CB -0.623 37.400 38.000 0.038 0.000 1.064 195 I HN 0.674 nan 8.210 nan 0.000 0.414 196 G N -0.248 108.314 108.800 -0.397 0.000 2.249 196 G HA2 -0.061 3.900 3.960 0.000 0.000 0.089 196 G HA3 -0.061 3.900 3.960 0.000 0.000 0.089 196 G C -0.927 173.518 174.900 -0.758 0.000 1.206 196 G CA -0.431 43.914 45.100 -1.258 0.000 1.190 196 G HN -0.124 nan 8.290 nan 0.000 0.454 197 V N 1.865 121.532 119.914 -0.411 0.000 2.465 197 V HA 0.666 4.786 4.120 0.000 0.000 0.279 197 V C 0.714 176.786 176.094 -0.036 0.000 1.045 197 V CA 0.343 62.562 62.300 -0.136 0.000 0.938 197 V CB 0.902 32.718 31.823 -0.013 0.000 0.986 197 V HN 1.648 nan 8.190 nan 0.000 0.467 198 A N 4.161 126.998 122.820 0.027 0.000 2.331 198 A HA 0.859 5.179 4.320 0.000 0.000 0.320 198 A C 0.013 177.640 177.584 0.072 0.000 1.138 198 A CA -0.462 51.629 52.037 0.091 0.000 0.790 198 A CB 1.277 20.419 19.000 0.237 0.000 1.206 198 A HN 1.208 nan 8.150 nan 0.000 0.470 199 A N 2.187 125.046 122.820 0.065 0.000 2.276 199 A HA 0.585 4.905 4.320 0.000 0.000 0.300 199 A C -0.420 177.218 177.584 0.091 0.000 1.235 199 A CA -0.269 51.801 52.037 0.055 0.000 0.867 199 A CB 0.158 19.181 19.000 0.037 0.000 1.137 199 A HN 1.022 nan 8.150 nan 0.000 0.527 200 V N 4.989 124.954 119.914 0.085 0.000 2.357 200 V HA 0.367 4.487 4.120 0.000 0.000 0.284 200 V C -0.274 175.888 176.094 0.113 0.000 1.018 200 V CA -0.112 62.252 62.300 0.106 0.000 0.841 200 V CB 1.107 32.983 31.823 0.089 0.000 0.991 200 V HN 0.748 nan 8.190 nan 0.000 0.437 201 I N 5.118 125.788 120.570 0.167 0.000 2.382 201 I HA 0.500 4.670 4.170 0.000 0.000 0.286 201 I C 0.251 176.452 176.117 0.141 0.000 1.002 201 I CA -0.223 61.206 61.300 0.215 0.000 1.135 201 I CB 2.173 40.412 38.000 0.399 0.000 1.288 201 I HN 0.689 nan 8.210 nan 0.000 0.448 202 T N 3.979 118.588 114.554 0.092 0.000 2.912 202 T HA 0.662 5.012 4.350 0.000 0.000 0.288 202 T C -2.584 172.139 174.700 0.038 0.000 1.030 202 T CA -1.966 60.144 62.100 0.017 0.000 1.020 202 T CB 2.254 71.142 68.868 0.033 0.000 1.056 202 T HN 0.254 nan 8.240 nan 0.000 0.480 203 P HA 0.232 nan 4.420 nan 0.000 0.293 203 P C 0.607 177.935 177.300 0.046 0.000 1.304 203 P CA -0.709 62.403 63.100 0.020 0.000 0.767 203 P CB 0.897 32.538 31.700 -0.098 0.000 1.247 204 W N 0.072 121.388 121.300 0.027 0.000 2.942 204 W HA 0.062 4.722 4.660 0.000 0.000 0.263 204 W C 0.755 177.252 176.519 -0.037 0.000 1.296 204 W CA 0.240 57.592 57.345 0.012 0.000 1.504 204 W CB -2.139 27.326 29.460 0.007 0.000 1.096 204 W HN 0.169 nan 8.180 nan 0.000 0.639 205 N N 1.507 119.360 118.700 -1.411 0.000 2.060 205 N HA -0.213 4.527 4.740 0.000 0.000 0.195 205 N C -0.203 174.683 175.510 -1.040 0.000 1.028 205 N CA 1.964 54.120 53.050 -1.489 0.000 0.861 205 N CB -0.704 37.164 38.487 -1.032 0.000 1.029 205 N HN 0.016 nan 8.380 nan 0.000 0.428 206 F N -0.145 119.619 119.950 -0.309 0.000 2.531 206 F HA 0.339 4.866 4.527 0.000 0.000 0.333 206 F C -1.768 173.995 175.800 -0.061 0.000 1.292 206 F CA -2.140 55.781 58.000 -0.133 0.000 1.184 206 F CB 1.541 40.487 39.000 -0.090 0.000 1.426 206 F HN -0.082 nan 8.300 nan 0.000 0.559 207 P HA -0.214 nan 4.420 nan 0.000 0.221 207 P C 1.266 178.641 177.300 0.125 0.000 1.141 207 P CA 1.415 64.582 63.100 0.112 0.000 0.794 207 P CB 0.691 32.474 31.700 0.138 0.000 0.764 208 S N -1.213 114.564 115.700 0.129 0.000 2.979 208 S HA 0.301 4.771 4.470 0.000 0.000 0.243 208 S C 2.084 176.734 174.600 0.083 0.000 1.036 208 S CA 0.551 58.815 58.200 0.107 0.000 0.846 208 S CB -0.849 62.408 63.200 0.095 0.000 0.806 208 S HN 0.073 nan 8.310 nan 0.000 0.568 209 A N 2.641 125.542 122.820 0.135 0.000 1.940 209 A HA -0.031 4.289 4.320 0.000 0.000 0.219 209 A C 2.192 179.738 177.584 -0.063 0.000 1.176 209 A CA 1.632 53.733 52.037 0.106 0.000 0.631 209 A CB -0.671 18.487 19.000 0.264 0.000 0.814 209 A HN 0.554 nan 8.150 nan 0.000 0.446 210 M N -0.734 118.859 119.600 -0.012 0.000 2.296 210 M HA -0.032 4.449 4.480 0.000 0.000 0.265 210 M C 2.024 178.262 176.300 -0.103 0.000 1.064 210 M CA 1.176 56.422 55.300 -0.090 0.000 1.109 210 M CB -0.981 31.607 32.600 -0.021 0.000 1.396 210 M HN 0.457 nan 8.290 nan 0.000 0.430 211 I N -1.104 119.444 120.570 -0.036 0.000 2.296 211 I HA -0.205 3.965 4.170 0.000 0.000 0.242 211 I C 2.444 178.521 176.117 -0.067 0.000 1.087 211 I CA 1.067 62.370 61.300 0.004 0.000 1.393 211 I CB -0.617 37.445 38.000 0.105 0.000 1.093 211 I HN 0.196 nan 8.210 nan 0.000 0.421 212 T N 1.292 115.780 114.554 -0.110 0.000 2.737 212 T HA -0.217 4.133 4.350 0.000 0.000 0.269 212 T C 1.932 176.488 174.700 -0.240 0.000 1.040 212 T CA 1.753 63.746 62.100 -0.179 0.000 1.142 212 T CB -0.233 68.559 68.868 -0.128 0.000 0.861 212 T HN 0.402 nan 8.240 nan 0.000 0.456 213 R N 0.298 120.481 120.500 -0.529 0.000 2.235 213 R HA 0.053 4.393 4.340 0.000 0.000 0.213 213 R C 1.995 178.028 176.300 -0.445 0.000 1.059 213 R CA 1.173 56.735 56.100 -0.897 0.000 0.997 213 R CB -0.073 29.163 30.300 -1.773 0.000 0.884 213 R HN 0.289 nan 8.270 nan 0.000 0.462 214 K N 0.425 120.645 120.400 -0.300 0.000 2.190 214 K HA 0.110 4.430 4.320 0.000 0.000 0.202 214 K C 1.975 178.406 176.600 -0.283 0.000 1.045 214 K CA 0.646 56.825 56.287 -0.180 0.000 0.976 214 K CB 0.222 32.702 32.500 -0.034 0.000 0.849 214 K HN -0.088 nan 8.250 nan 0.000 0.468 215 V N 1.462 121.269 119.914 -0.178 0.000 2.427 215 V HA -0.159 3.961 4.120 0.000 0.000 0.248 215 V C 2.283 178.264 176.094 -0.188 0.000 1.051 215 V CA 2.191 64.428 62.300 -0.106 0.000 1.048 215 V CB -0.880 31.011 31.823 0.114 0.000 0.666 215 V HN 0.505 nan 8.190 nan 0.000 0.456 216 G N -0.083 108.571 108.800 -0.243 0.000 2.480 216 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 216 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 216 G C 1.808 176.417 174.900 -0.486 0.000 1.200 216 G CA 1.171 46.180 45.100 -0.151 0.000 0.782 216 G HN 0.593 nan 8.290 nan 0.000 0.554 217 A N 1.263 123.328 122.820 -1.260 0.000 1.865 217 A HA 0.155 4.475 4.320 0.000 0.000 0.217 217 A C 2.877 180.038 177.584 -0.705 0.000 1.191 217 A CA 2.756 54.067 52.037 -1.210 0.000 0.623 217 A CB -1.068 17.324 19.000 -1.014 0.000 0.826 217 A HN 0.968 nan 8.150 nan 0.000 0.444 218 A N -0.725 121.477 122.820 -1.031 0.000 1.873 218 A HA -0.098 4.222 4.320 0.000 0.000 0.218 218 A C 2.063 179.521 177.584 -0.211 0.000 1.193 218 A CA 1.969 53.436 52.037 -0.950 0.000 0.629 218 A CB -0.668 17.834 19.000 -0.830 0.000 0.826 218 A HN 0.423 nan 8.150 nan 0.000 0.447 219 L N -0.490 120.718 121.223 -0.024 0.000 2.056 219 L HA -0.075 4.265 4.340 0.000 0.000 0.207 219 L C 3.016 180.064 176.870 0.296 0.000 1.078 219 L CA 1.849 56.886 54.840 0.328 0.000 0.749 219 L CB -1.017 41.275 42.059 0.388 0.000 0.901 219 L HN 0.397 nan 8.230 nan 0.000 0.433 220 A N -0.588 122.310 122.820 0.130 0.000 1.940 220 A HA -0.183 4.137 4.320 0.000 0.000 0.219 220 A C 2.412 180.024 177.584 0.047 0.000 1.176 220 A CA 1.834 53.930 52.037 0.098 0.000 0.631 220 A CB -0.832 18.248 19.000 0.134 0.000 0.814 220 A HN 0.390 nan 8.150 nan 0.000 0.446 221 A N -2.300 120.548 122.820 0.047 0.000 2.119 221 A HA 0.385 4.705 4.320 0.000 0.000 0.216 221 A C 1.869 179.505 177.584 0.087 0.000 1.152 221 A CA 1.444 53.524 52.037 0.072 0.000 0.708 221 A CB -0.655 18.422 19.000 0.129 0.000 0.805 221 A HN 1.899 nan 8.150 nan 0.000 0.460 222 G N -2.612 106.264 108.800 0.128 0.000 2.168 222 G HA2 -0.194 3.766 3.960 0.000 0.000 0.197 222 G HA3 -0.194 3.766 3.960 0.000 0.000 0.197 222 G C 0.157 175.338 174.900 0.469 0.000 0.997 222 G CA -0.103 45.066 45.100 0.114 0.000 0.658 222 G HN 0.579 nan 8.290 nan 0.000 0.513 223 C N 1.156 120.720 119.300 0.440 0.000 2.347 223 C HA 0.914 5.374 4.460 0.000 0.000 0.366 223 C C 1.115 176.328 174.990 0.373 0.000 1.241 223 C CA 0.419 59.677 59.018 0.401 0.000 2.360 223 C CB 1.058 28.902 27.740 0.174 0.000 2.290 223 C HN 0.848 nan 8.230 nan 0.000 0.587 224 T N -0.893 113.788 114.554 0.212 0.000 2.942 224 T HA 0.790 5.140 4.350 0.000 0.000 0.289 224 T C -0.651 174.064 174.700 0.024 0.000 1.044 224 T CA -0.519 61.615 62.100 0.057 0.000 1.023 224 T CB 1.327 70.226 68.868 0.052 0.000 1.123 224 T HN 1.118 nan 8.240 nan 0.000 0.512 225 V N -1.657 118.258 119.914 0.001 0.000 3.007 225 V HA 0.888 5.009 4.120 0.000 0.000 0.311 225 V C -1.110 174.951 176.094 -0.055 0.000 1.120 225 V CA -1.069 61.232 62.300 0.002 0.000 0.980 225 V CB 1.861 33.707 31.823 0.038 0.000 1.033 225 V HN 0.854 nan 8.190 nan 0.000 0.429 226 V N 3.231 123.118 119.914 -0.045 0.000 2.349 226 V HA 0.450 4.570 4.120 0.000 0.000 0.284 226 V C -0.116 175.944 176.094 -0.057 0.000 1.014 226 V CA -0.432 61.823 62.300 -0.076 0.000 0.826 226 V CB 1.416 33.214 31.823 -0.042 0.000 1.009 226 V HN 0.792 nan 8.190 nan 0.000 0.431 227 V N 5.061 124.908 119.914 -0.112 0.000 2.465 227 V HA 0.448 4.569 4.120 0.000 0.000 0.279 227 V C 0.316 176.406 176.094 -0.006 0.000 1.045 227 V CA -0.565 61.706 62.300 -0.048 0.000 0.938 227 V CB 1.723 33.502 31.823 -0.074 0.000 0.986 227 V HN 0.670 nan 8.190 nan 0.000 0.467 228 K N 7.215 127.640 120.400 0.042 0.000 2.473 228 K HA 0.409 4.729 4.320 0.000 0.000 0.246 228 K C -2.686 173.966 176.600 0.087 0.000 1.011 228 K CA -1.932 54.391 56.287 0.060 0.000 0.984 228 K CB 1.972 34.508 32.500 0.060 0.000 1.250 228 K HN 0.407 nan 8.250 nan 0.000 0.454 229 P HA 0.135 nan 4.420 nan 0.000 0.276 229 P C -0.502 176.862 177.300 0.107 0.000 1.244 229 P CA -0.470 62.696 63.100 0.110 0.000 0.801 229 P CB 0.812 32.585 31.700 0.122 0.000 1.006 230 A N 1.576 124.470 122.820 0.124 0.000 2.498 230 A HA 0.028 4.348 4.320 0.000 0.000 0.239 230 A C 1.485 179.113 177.584 0.073 0.000 1.068 230 A CA -0.093 52.019 52.037 0.124 0.000 0.766 230 A CB -0.423 18.706 19.000 0.214 0.000 1.003 230 A HN 0.710 nan 8.150 nan 0.000 0.497 231 E N 1.019 121.191 120.200 -0.046 0.000 2.347 231 E HA -0.162 4.188 4.350 0.000 0.000 0.196 231 E C 0.088 176.647 176.600 -0.068 0.000 1.008 231 E CA 1.203 57.463 56.400 -0.234 0.000 0.852 231 E CB -0.035 29.308 29.700 -0.594 0.000 0.783 231 E HN 0.706 nan 8.360 nan 0.000 0.505 232 D N 1.338 121.740 120.400 0.004 0.000 2.234 232 D HA -0.050 4.590 4.640 0.000 0.000 0.205 232 D C 0.561 176.941 176.300 0.133 0.000 0.962 232 D CA 1.571 55.585 54.000 0.024 0.000 0.855 232 D CB 0.470 41.215 40.800 -0.091 0.000 0.951 232 D HN 0.317 nan 8.370 nan 0.000 0.500 233 T N -1.616 113.045 114.554 0.178 0.000 3.428 233 T HA 0.237 4.588 4.350 0.000 0.000 0.301 233 T C -2.302 172.490 174.700 0.153 0.000 1.323 233 T CA -1.188 61.037 62.100 0.209 0.000 1.647 233 T CB 2.026 71.054 68.868 0.267 0.000 0.871 233 T HN -0.153 nan 8.240 nan 0.000 0.627 234 P HA 0.138 nan 4.420 nan 0.000 0.228 234 P C 1.244 178.542 177.300 -0.004 0.000 1.166 234 P CA 0.071 63.171 63.100 0.000 0.000 0.812 234 P CB 0.002 31.681 31.700 -0.034 0.000 0.857 235 F N 1.578 121.619 119.950 0.152 0.000 2.065 235 F HA -0.207 4.320 4.527 0.000 0.000 0.298 235 F C 2.618 178.495 175.800 0.128 0.000 1.112 235 F CA 1.624 59.696 58.000 0.119 0.000 1.212 235 F CB -1.502 37.551 39.000 0.090 0.000 0.975 235 F HN -0.091 nan 8.300 nan 0.000 0.476 236 S N -0.072 115.814 115.700 0.310 0.000 2.402 236 S HA -0.243 4.227 4.470 0.000 0.000 0.233 236 S C 2.197 176.929 174.600 0.220 0.000 1.030 236 S CA 1.040 59.374 58.200 0.222 0.000 1.003 236 S CB -0.640 62.666 63.200 0.177 0.000 0.813 236 S HN 0.425 nan 8.310 nan 0.000 0.477 237 A N 0.848 123.805 122.820 0.228 0.000 1.968 237 A HA 0.141 4.462 4.320 0.000 0.000 0.217 237 A C 1.996 179.769 177.584 0.315 0.000 1.169 237 A CA 0.814 53.008 52.037 0.263 0.000 0.638 237 A CB -0.394 18.734 19.000 0.212 0.000 0.812 237 A HN 0.473 nan 8.150 nan 0.000 0.446 238 L N -1.283 120.115 121.223 0.292 0.000 2.307 238 L HA 0.018 4.358 4.340 0.000 0.000 0.211 238 L C 2.942 180.010 176.870 0.330 0.000 1.099 238 L CA 0.677 55.729 54.840 0.353 0.000 0.816 238 L CB -0.429 41.853 42.059 0.372 0.000 0.952 238 L HN 0.390 nan 8.230 nan 0.000 0.455 239 A N 0.575 123.551 122.820 0.260 0.000 1.902 239 A HA -0.148 4.172 4.320 0.000 0.000 0.217 239 A C 2.256 179.958 177.584 0.197 0.000 1.181 239 A CA 1.275 53.429 52.037 0.195 0.000 0.623 239 A CB -0.598 18.497 19.000 0.159 0.000 0.818 239 A HN 0.309 nan 8.150 nan 0.000 0.443 240 L N -0.703 120.660 121.223 0.233 0.000 2.012 240 L HA -0.246 4.094 4.340 0.000 0.000 0.210 240 L C 3.153 180.142 176.870 0.199 0.000 1.073 240 L CA 1.196 56.208 54.840 0.287 0.000 0.748 240 L CB -0.610 41.615 42.059 0.277 0.000 0.891 240 L HN 0.452 nan 8.230 nan 0.000 0.431 241 A N 0.010 122.931 122.820 0.169 0.000 1.892 241 A HA -0.314 4.006 4.320 0.000 0.000 0.218 241 A C 2.158 179.430 177.584 -0.521 0.000 1.188 241 A CA 2.208 54.100 52.037 -0.242 0.000 0.631 241 A CB -0.597 18.105 19.000 -0.496 0.000 0.822 241 A HN 0.468 nan 8.150 nan 0.000 0.447 242 E N 0.439 120.597 120.200 -0.070 0.000 2.058 242 E HA -0.160 4.191 4.350 0.000 0.000 0.194 242 E C 1.798 178.376 176.600 -0.036 0.000 0.997 242 E CA 1.646 58.100 56.400 0.091 0.000 0.801 242 E CB -0.551 29.271 29.700 0.202 0.000 0.746 242 E HN 0.591 nan 8.360 nan 0.000 0.450 243 L N -0.129 121.091 121.223 -0.004 0.000 2.191 243 L HA -0.065 4.276 4.340 0.000 0.000 0.212 243 L C 2.457 179.146 176.870 -0.301 0.000 1.103 243 L CA 0.936 55.774 54.840 -0.003 0.000 0.769 243 L CB -0.594 41.591 42.059 0.211 0.000 0.908 243 L HN 0.224 nan 8.230 nan 0.000 0.438 244 A N 0.081 122.515 122.820 -0.643 0.000 2.014 244 A HA -0.138 4.182 4.320 0.000 0.000 0.218 244 A C 2.481 179.727 177.584 -0.564 0.000 1.163 244 A CA 1.599 52.919 52.037 -1.195 0.000 0.652 244 A CB -0.345 17.765 19.000 -1.484 0.000 0.808 244 A HN 0.509 nan 8.150 nan 0.000 0.449 245 S N -0.997 114.518 115.700 -0.309 0.000 2.446 245 S HA -0.077 4.393 4.470 0.000 0.000 0.225 245 S C 1.859 176.415 174.600 -0.073 0.000 1.016 245 S CA 0.824 58.961 58.200 -0.106 0.000 0.943 245 S CB -0.292 62.933 63.200 0.042 0.000 0.786 245 S HN 0.638 nan 8.310 nan 0.000 0.508 246 Q N 1.028 120.781 119.800 -0.079 0.000 2.123 246 Q HA 0.137 4.477 4.340 0.000 0.000 0.199 246 Q C 2.456 178.432 176.000 -0.039 0.000 0.966 246 Q CA 1.236 57.022 55.803 -0.028 0.000 0.845 246 Q CB -0.417 28.320 28.738 -0.002 0.000 0.907 246 Q HN 0.763 nan 8.270 nan 0.000 0.439 247 A N -0.095 122.667 122.820 -0.096 0.000 2.015 247 A HA 0.071 4.392 4.320 0.000 0.000 0.219 247 A C 1.568 179.126 177.584 -0.044 0.000 1.163 247 A CA 1.342 53.345 52.037 -0.057 0.000 0.646 247 A CB -0.364 18.576 19.000 -0.101 0.000 0.806 247 A HN 0.505 nan 8.150 nan 0.000 0.448 248 G N -1.541 107.209 108.800 -0.084 0.000 2.138 248 G HA2 -0.138 3.822 3.960 0.000 0.000 0.193 248 G HA3 -0.138 3.822 3.960 0.000 0.000 0.193 248 G C -0.049 174.813 174.900 -0.063 0.000 0.998 248 G CA -0.110 44.964 45.100 -0.043 0.000 0.668 248 G HN 0.286 nan 8.290 nan 0.000 0.516 249 I N 1.565 122.031 120.570 -0.174 0.000 2.668 249 I HA 0.141 4.311 4.170 0.000 0.000 0.285 249 I C -1.357 174.644 176.117 -0.193 0.000 1.168 249 I CA -1.724 59.432 61.300 -0.241 0.000 1.424 249 I CB -0.116 37.604 38.000 -0.468 0.000 1.377 249 I HN -0.052 nan 8.210 nan 0.000 0.560 250 P HA 0.030 nan 4.420 nan 0.000 0.267 250 P C -0.244 176.954 177.300 -0.170 0.000 1.200 250 P CA 0.041 63.072 63.100 -0.115 0.000 0.772 250 P CB 0.380 32.065 31.700 -0.025 0.000 0.855 251 S N 1.786 117.407 115.700 -0.131 0.000 2.552 251 S HA 0.295 4.765 4.470 0.000 0.000 0.289 251 S C 1.597 176.089 174.600 -0.180 0.000 1.304 251 S CA 0.991 59.086 58.200 -0.175 0.000 1.063 251 S CB -0.418 62.685 63.200 -0.162 0.000 0.848 251 S HN 0.930 nan 8.310 nan 0.000 0.499 252 G N 1.436 110.104 108.800 -0.219 0.000 2.199 252 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 252 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 252 G C 0.737 175.537 174.900 -0.166 0.000 0.982 252 G CA 0.206 45.201 45.100 -0.176 0.000 0.632 252 G HN 0.605 nan 8.290 nan 0.000 0.529 253 V N -0.818 118.953 119.914 -0.239 0.000 2.488 253 V HA 0.215 4.335 4.120 0.000 0.000 0.246 253 V C 1.000 177.000 176.094 -0.156 0.000 1.046 253 V CA 1.902 63.986 62.300 -0.360 0.000 1.053 253 V CB -0.117 31.223 31.823 -0.804 0.000 0.679 253 V HN 0.532 nan 8.190 nan 0.000 0.458 254 Y N 1.791 121.971 120.300 -0.200 0.000 2.332 254 Y HA 0.509 5.059 4.550 0.000 0.000 0.326 254 Y C -0.460 175.462 175.900 0.037 0.000 0.978 254 Y CA -1.345 56.722 58.100 -0.056 0.000 1.205 254 Y CB 0.782 39.200 38.460 -0.070 0.000 1.131 254 Y HN 0.143 nan 8.280 nan 0.000 0.462 255 N N 4.989 123.438 118.700 -0.418 0.000 2.238 255 N HA 0.585 5.326 4.740 0.000 0.000 0.302 255 N C -1.735 173.551 175.510 -0.373 0.000 1.072 255 N CA -0.614 52.253 53.050 -0.305 0.000 0.792 255 N CB 2.830 41.195 38.487 -0.203 0.000 1.425 255 N HN 0.309 nan 8.380 nan 0.000 0.478 256 V N 2.363 122.171 119.914 -0.177 0.000 2.531 256 V HA 0.487 4.607 4.120 0.000 0.000 0.301 256 V C 0.100 176.201 176.094 0.012 0.000 1.034 256 V CA -0.832 61.415 62.300 -0.087 0.000 0.865 256 V CB 1.581 33.412 31.823 0.012 0.000 0.995 256 V HN 0.603 nan 8.190 nan 0.000 0.424 257 I N 2.343 122.924 120.570 0.018 0.000 2.555 257 I HA 0.552 4.722 4.170 0.000 0.000 0.275 257 I C -2.818 173.351 176.117 0.086 0.000 1.082 257 I CA -2.169 59.160 61.300 0.047 0.000 1.167 257 I CB 1.274 39.285 38.000 0.019 0.000 1.312 257 I HN 0.336 nan 8.210 nan 0.000 0.493 258 P HA 0.184 nan 4.420 nan 0.000 0.269 258 P C -0.512 176.950 177.300 0.270 0.000 1.209 258 P CA -0.087 63.139 63.100 0.209 0.000 0.776 258 P CB 0.725 32.554 31.700 0.215 0.000 0.876 259 C N 0.185 119.639 119.300 0.256 0.000 3.284 259 C HA 0.740 5.200 4.460 0.000 0.000 0.338 259 C C 0.117 174.974 174.990 -0.222 0.000 1.237 259 C CA -0.540 58.567 59.018 0.149 0.000 1.276 259 C CB 1.038 28.820 27.740 0.069 0.000 1.601 259 C HN 0.660 nan 8.230 nan 0.000 0.494 260 S N 1.866 117.372 115.700 -0.324 0.000 2.694 260 S HA 0.480 4.950 4.470 0.000 0.000 0.278 260 S C 1.374 175.835 174.600 -0.233 0.000 1.152 260 S CA -0.061 57.819 58.200 -0.533 0.000 1.010 260 S CB 0.554 63.498 63.200 -0.427 0.000 1.104 260 S HN 1.225 nan 8.310 nan 0.000 0.547 261 R N 1.050 121.432 120.500 -0.197 0.000 2.103 261 R HA -0.161 4.179 4.340 0.000 0.000 0.242 261 R C 1.799 178.062 176.300 -0.061 0.000 1.142 261 R CA 1.575 57.614 56.100 -0.103 0.000 0.960 261 R CB -0.826 29.424 30.300 -0.083 0.000 0.858 261 R HN 0.608 nan 8.270 nan 0.000 0.439 262 K N 0.618 120.987 120.400 -0.052 0.000 1.987 262 K HA -0.116 4.204 4.320 0.000 0.000 0.216 262 K C 1.783 178.372 176.600 -0.018 0.000 1.051 262 K CA 1.899 58.172 56.287 -0.024 0.000 0.942 262 K CB -0.339 32.157 32.500 -0.007 0.000 0.722 262 K HN 0.283 nan 8.250 nan 0.000 0.444 263 N N 0.569 119.259 118.700 -0.016 0.000 2.494 263 N HA -0.012 4.728 4.740 0.000 0.000 0.182 263 N C 1.509 177.011 175.510 -0.015 0.000 1.076 263 N CA 0.714 53.760 53.050 -0.007 0.000 0.908 263 N CB -0.131 38.364 38.487 0.013 0.000 0.967 263 N HN 0.214 nan 8.380 nan 0.000 0.449 264 A N 1.995 124.799 122.820 -0.027 0.000 1.873 264 A HA -0.247 4.073 4.320 0.000 0.000 0.218 264 A C 2.131 179.708 177.584 -0.011 0.000 1.193 264 A CA 1.618 53.643 52.037 -0.019 0.000 0.629 264 A CB -0.417 18.569 19.000 -0.024 0.000 0.826 264 A HN 0.296 nan 8.150 nan 0.000 0.447 265 K N -0.706 119.688 120.400 -0.010 0.000 1.991 265 K HA -0.196 4.124 4.320 0.000 0.000 0.212 265 K C 2.040 178.629 176.600 -0.019 0.000 1.049 265 K CA 1.739 58.025 56.287 -0.002 0.000 0.932 265 K CB -0.302 32.200 32.500 0.003 0.000 0.717 265 K HN 0.410 nan 8.250 nan 0.000 0.441 266 E N 0.787 120.973 120.200 -0.023 0.000 2.023 266 E HA -0.153 4.197 4.350 0.000 0.000 0.196 266 E C 2.127 178.694 176.600 -0.056 0.000 1.003 266 E CA 1.107 57.484 56.400 -0.038 0.000 0.809 266 E CB -0.492 29.194 29.700 -0.024 0.000 0.755 266 E HN 0.027 nan 8.360 nan 0.000 0.449 267 V N 0.470 120.362 119.914 -0.037 0.000 2.343 267 V HA -0.210 3.910 4.120 0.000 0.000 0.247 267 V C 2.219 178.282 176.094 -0.053 0.000 1.051 267 V CA 1.976 64.254 62.300 -0.035 0.000 1.036 267 V CB -1.177 30.640 31.823 -0.010 0.000 0.654 267 V HN 0.436 nan 8.190 nan 0.000 0.451 268 G N 0.581 109.352 108.800 -0.049 0.000 2.446 268 G HA2 -0.335 3.625 3.960 0.000 0.000 0.217 268 G HA3 -0.335 3.625 3.960 0.000 0.000 0.217 268 G C 1.465 176.279 174.900 -0.145 0.000 1.168 268 G CA 1.153 46.219 45.100 -0.057 0.000 0.771 268 G HN 0.710 nan 8.290 nan 0.000 0.551 269 E N 0.571 120.623 120.200 -0.248 0.000 2.208 269 E HA 0.230 4.580 4.350 0.000 0.000 0.193 269 E C 2.500 178.894 176.600 -0.344 0.000 0.988 269 E CA 1.111 57.161 56.400 -0.583 0.000 0.828 269 E CB -0.328 28.947 29.700 -0.709 0.000 0.763 269 E HN 0.313 nan 8.360 nan 0.000 0.478 270 A N 2.194 124.901 122.820 -0.188 0.000 1.858 270 A HA -0.133 4.187 4.320 0.000 0.000 0.216 270 A C 2.399 179.922 177.584 -0.102 0.000 1.190 270 A CA 1.706 53.669 52.037 -0.123 0.000 0.617 270 A CB -0.936 18.017 19.000 -0.079 0.000 0.827 270 A HN 0.583 nan 8.150 nan 0.000 0.443 271 I N -3.764 116.755 120.570 -0.084 0.000 2.928 271 I HA -0.035 4.135 4.170 0.000 0.000 0.266 271 I C 1.537 177.624 176.117 -0.051 0.000 1.234 271 I CA 0.949 62.216 61.300 -0.055 0.000 1.483 271 I CB -0.462 37.520 38.000 -0.030 0.000 1.097 271 I HN 0.188 nan 8.210 nan 0.000 0.455 272 C N 0.844 120.097 119.300 -0.077 0.000 2.697 272 C HA 0.216 4.676 4.460 0.000 0.000 0.267 272 C C 2.255 177.219 174.990 -0.043 0.000 1.278 272 C CA 0.500 59.492 59.018 -0.042 0.000 1.708 272 C CB -1.058 26.671 27.740 -0.018 0.000 1.860 272 C HN 0.581 nan 8.230 nan 0.000 0.589 273 T N -1.435 113.068 114.554 -0.084 0.000 2.987 273 T HA 0.034 4.384 4.350 0.000 0.000 0.248 273 T C 0.392 175.060 174.700 -0.053 0.000 0.997 273 T CA 0.098 62.159 62.100 -0.065 0.000 1.013 273 T CB -0.141 68.660 68.868 -0.111 0.000 1.077 273 T HN 0.369 nan 8.240 nan 0.000 0.483 274 D N 3.081 123.443 120.400 -0.063 0.000 2.586 274 D HA -0.039 4.601 4.640 0.000 0.000 0.234 274 D C -1.454 174.806 176.300 -0.066 0.000 1.132 274 D CA -0.906 53.055 54.000 -0.064 0.000 0.860 274 D CB 1.416 42.177 40.800 -0.064 0.000 1.159 274 D HN 0.142 nan 8.370 nan 0.000 0.490 275 P HA -0.088 nan 4.420 nan 0.000 0.230 275 P C 1.511 178.738 177.300 -0.121 0.000 1.158 275 P CA 0.533 63.584 63.100 -0.082 0.000 0.769 275 P CB 0.315 31.967 31.700 -0.080 0.000 0.807 276 L N -1.043 120.083 121.223 -0.162 0.000 2.492 276 L HA 0.076 4.416 4.340 0.000 0.000 0.223 276 L C 0.881 177.705 176.870 -0.076 0.000 1.132 276 L CA 0.135 54.831 54.840 -0.241 0.000 0.850 276 L CB 0.016 41.873 42.059 -0.338 0.000 0.966 276 L HN -0.227 nan 8.230 nan 0.000 0.454 277 V N -0.544 119.338 119.914 -0.054 0.000 2.439 277 V HA 0.129 4.249 4.120 0.000 0.000 0.282 277 V C 0.847 176.925 176.094 -0.026 0.000 1.039 277 V CA 0.142 62.426 62.300 -0.026 0.000 0.913 277 V CB 1.637 33.447 31.823 -0.021 0.000 0.983 277 V HN 0.107 nan 8.190 nan 0.000 0.460 278 S N 2.982 118.665 115.700 -0.028 0.000 2.540 278 S HA 0.234 4.704 4.470 0.000 0.000 0.222 278 S C 0.313 174.903 174.600 -0.017 0.000 1.008 278 S CA -0.227 57.958 58.200 -0.025 0.000 0.939 278 S CB 0.197 63.374 63.200 -0.039 0.000 0.865 278 S HN 0.713 nan 8.310 nan 0.000 0.499 279 K N 1.180 121.577 120.400 -0.005 0.000 2.502 279 K HA 0.613 4.933 4.320 0.000 0.000 0.257 279 K C -1.994 174.620 176.600 0.024 0.000 0.938 279 K CA -0.436 55.849 56.287 -0.003 0.000 0.819 279 K CB 1.130 33.635 32.500 0.007 0.000 1.333 279 K HN -0.004 nan 8.250 nan 0.000 0.434 280 I N 2.348 122.927 120.570 0.015 0.000 2.466 280 I HA 0.364 4.534 4.170 0.000 0.000 0.289 280 I C -0.936 175.220 176.117 0.066 0.000 1.026 280 I CA -0.733 60.598 61.300 0.051 0.000 1.078 280 I CB 2.470 40.497 38.000 0.045 0.000 1.249 280 I HN 0.536 nan 8.210 nan 0.000 0.429 281 S N 6.243 122.014 115.700 0.119 0.000 2.659 281 S HA 0.584 5.054 4.470 0.000 0.000 0.312 281 S C -1.015 173.703 174.600 0.195 0.000 1.114 281 S CA -0.465 57.811 58.200 0.127 0.000 1.063 281 S CB 1.214 64.504 63.200 0.150 0.000 0.996 281 S HN 0.424 nan 8.310 nan 0.000 0.478 282 F N 2.303 122.270 119.950 0.028 0.000 2.565 282 F HA 0.694 5.221 4.527 0.000 0.000 0.313 282 F C -0.765 175.056 175.800 0.036 0.000 1.091 282 F CA -0.186 57.835 58.000 0.036 0.000 0.915 282 F CB 1.874 40.897 39.000 0.038 0.000 1.208 282 F HN 0.381 nan 8.300 nan 0.000 0.453 283 T N 4.295 118.211 114.554 -1.063 0.000 2.881 283 T HA 0.776 5.126 4.350 0.000 0.000 0.291 283 T C -0.232 173.749 174.700 -1.198 0.000 0.990 283 T CA -0.203 61.385 62.100 -0.853 0.000 0.976 283 T CB 1.165 69.817 68.868 -0.360 0.000 0.970 283 T HN 1.153 nan 8.240 nan 0.000 0.438 284 G N 1.978 110.240 108.800 -0.896 0.000 2.512 284 G HA2 0.456 4.416 3.960 0.000 0.000 0.181 284 G HA3 0.456 4.416 3.960 0.000 0.000 0.181 284 G C -0.581 174.397 174.900 0.129 0.000 1.173 284 G CA -0.152 44.768 45.100 -0.299 0.000 0.988 284 G HN 0.961 nan 8.290 nan 0.000 0.485 285 S N -0.469 115.442 115.700 0.352 0.000 2.592 285 S HA 0.474 4.944 4.470 0.000 0.000 0.271 285 S C 1.269 176.050 174.600 0.302 0.000 1.326 285 S CA 1.043 59.413 58.200 0.285 0.000 1.024 285 S CB 1.374 64.708 63.200 0.223 0.000 0.921 285 S HN 0.782 nan 8.310 nan 0.000 0.527 286 T N 2.309 116.977 114.554 0.190 0.000 2.867 286 T HA -0.075 4.276 4.350 0.000 0.000 0.268 286 T C 1.825 176.586 174.700 0.101 0.000 1.057 286 T CA 1.922 64.110 62.100 0.145 0.000 1.136 286 T CB -0.763 68.161 68.868 0.093 0.000 0.874 286 T HN 0.804 nan 8.240 nan 0.000 0.466 287 T N 1.761 116.366 114.554 0.085 0.000 2.746 287 T HA -0.100 4.250 4.350 0.000 0.000 0.267 287 T C 2.267 176.977 174.700 0.016 0.000 1.039 287 T CA 1.563 63.690 62.100 0.044 0.000 1.142 287 T CB -0.542 68.348 68.868 0.036 0.000 0.866 287 T HN 0.395 nan 8.240 nan 0.000 0.444 288 T N 1.001 115.571 114.554 0.026 0.000 2.851 288 T HA 0.053 4.403 4.350 0.000 0.000 0.262 288 T C 2.327 176.856 174.700 -0.285 0.000 1.043 288 T CA 1.062 63.095 62.100 -0.112 0.000 1.140 288 T CB -0.808 68.001 68.868 -0.098 0.000 0.872 288 T HN 0.487 nan 8.240 nan 0.000 0.446 289 G N 2.064 110.759 108.800 -0.175 0.000 2.469 289 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 289 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 289 G C 1.577 176.415 174.900 -0.104 0.000 1.150 289 G CA 0.771 45.786 45.100 -0.142 0.000 0.763 289 G HN 0.437 nan 8.290 nan 0.000 0.561 290 K N -0.225 120.148 120.400 -0.047 0.000 2.217 290 K HA 0.145 4.465 4.320 0.000 0.000 0.202 290 K C 2.388 178.977 176.600 -0.018 0.000 1.051 290 K CA 0.491 56.754 56.287 -0.040 0.000 0.952 290 K CB -0.095 32.414 32.500 0.015 0.000 0.736 290 K HN 0.361 nan 8.250 nan 0.000 0.453 291 I N 1.102 121.638 120.570 -0.057 0.000 2.353 291 I HA -0.238 3.932 4.170 0.000 0.000 0.248 291 I C 2.098 178.090 176.117 -0.208 0.000 1.119 291 I CA 1.052 62.284 61.300 -0.113 0.000 1.417 291 I CB -0.182 37.752 38.000 -0.111 0.000 1.078 291 I HN 0.098 nan 8.210 nan 0.000 0.421 292 L N 0.147 121.285 121.223 -0.142 0.000 2.109 292 L HA -0.170 4.170 4.340 0.000 0.000 0.207 292 L C 2.490 179.327 176.870 -0.054 0.000 1.086 292 L CA 1.042 55.851 54.840 -0.052 0.000 0.760 292 L CB -0.456 41.490 42.059 -0.188 0.000 0.910 292 L HN 0.273 nan 8.230 nan 0.000 0.437 293 L N -0.860 120.293 121.223 -0.117 0.000 2.191 293 L HA -0.228 4.113 4.340 0.000 0.000 0.212 293 L C 2.693 179.442 176.870 -0.202 0.000 1.103 293 L CA 0.933 55.684 54.840 -0.149 0.000 0.769 293 L CB -0.605 41.337 42.059 -0.196 0.000 0.908 293 L HN 0.412 nan 8.230 nan 0.000 0.438 294 H N -1.607 117.377 119.070 -0.143 0.000 2.403 294 H HA -0.059 4.497 4.556 0.000 0.000 0.298 294 H C 2.258 177.519 175.328 -0.112 0.000 1.059 294 H CA 1.003 56.958 56.048 -0.155 0.000 1.363 294 H CB 0.068 29.689 29.762 -0.235 0.000 1.410 294 H HN 0.377 nan 8.280 nan 0.000 0.528 295 H N 0.569 119.679 119.070 0.067 0.000 2.353 295 H HA -0.035 4.521 4.556 0.000 0.000 0.300 295 H C 2.337 177.665 175.328 -0.000 0.000 1.090 295 H CA 1.184 57.243 56.048 0.019 0.000 1.327 295 H CB -0.388 29.367 29.762 -0.011 0.000 1.383 295 H HN 0.348 nan 8.280 nan 0.000 0.508 296 A N 1.246 124.128 122.820 0.105 0.000 1.902 296 A HA -0.103 4.217 4.320 0.000 0.000 0.217 296 A C 2.736 180.333 177.584 0.021 0.000 1.181 296 A CA 1.863 53.925 52.037 0.041 0.000 0.623 296 A CB -0.948 18.057 19.000 0.008 0.000 0.818 296 A HN 0.440 nan 8.150 nan 0.000 0.443 297 A N 0.579 123.402 122.820 0.005 0.000 1.958 297 A HA -0.267 4.053 4.320 0.000 0.000 0.221 297 A C 1.822 179.418 177.584 0.020 0.000 1.178 297 A CA 1.910 53.947 52.037 -0.000 0.000 0.642 297 A CB -0.770 18.223 19.000 -0.011 0.000 0.816 297 A HN 0.600 nan 8.150 nan 0.000 0.453 298 N N 0.008 118.733 118.700 0.041 0.000 2.443 298 N HA -0.092 4.648 4.740 0.000 0.000 0.184 298 N C 1.101 176.623 175.510 0.021 0.000 1.037 298 N CA 1.518 54.590 53.050 0.036 0.000 0.896 298 N CB -0.114 38.404 38.487 0.051 0.000 0.959 298 N HN 0.671 nan 8.380 nan 0.000 0.442 299 S N -1.611 114.099 115.700 0.016 0.000 2.937 299 S HA 0.181 4.651 4.470 0.000 0.000 0.252 299 S C 0.392 174.994 174.600 0.003 0.000 1.022 299 S CA -0.446 57.758 58.200 0.006 0.000 1.079 299 S CB -0.073 63.127 63.200 -0.000 0.000 1.035 299 S HN -0.074 nan 8.310 nan 0.000 0.594 300 V N 0.328 120.244 119.914 0.003 0.000 5.479 300 V HA -0.255 3.865 4.120 0.000 0.000 0.289 300 V C 0.286 176.378 176.094 -0.003 0.000 0.595 300 V CA 1.308 63.608 62.300 -0.001 0.000 0.649 300 V CB -2.445 29.379 31.823 0.001 0.000 0.390 300 V HN 0.666 nan 8.190 nan 0.000 0.974 301 K N 1.369 121.767 120.400 -0.004 0.000 2.270 301 K HA 0.421 4.741 4.320 0.000 0.000 0.276 301 K C 0.769 177.360 176.600 -0.015 0.000 1.023 301 K CA -0.775 55.507 56.287 -0.007 0.000 0.955 301 K CB 0.580 33.078 32.500 -0.003 0.000 0.975 301 K HN 0.295 nan 8.250 nan 0.000 0.471 302 R N 1.608 122.094 120.500 -0.023 0.000 2.537 302 R HA 0.171 4.511 4.340 0.000 0.000 0.280 302 R C -0.411 175.861 176.300 -0.046 0.000 1.058 302 R CA -0.071 56.005 56.100 -0.039 0.000 1.057 302 R CB 0.517 30.783 30.300 -0.056 0.000 0.973 302 R HN 0.291 nan 8.270 nan 0.000 0.438 303 V N 1.396 121.282 119.914 -0.047 0.000 2.925 303 V HA 0.450 4.570 4.120 0.000 0.000 0.311 303 V C -0.488 175.581 176.094 -0.041 0.000 1.104 303 V CA -0.766 61.514 62.300 -0.033 0.000 0.954 303 V CB 2.347 34.163 31.823 -0.011 0.000 1.022 303 V HN 0.963 nan 8.190 nan 0.000 0.427 304 S N 4.349 120.034 115.700 -0.025 0.000 2.572 304 S HA 0.931 5.401 4.470 0.000 0.000 0.274 304 S C -0.990 173.635 174.600 0.041 0.000 1.150 304 S CA -0.766 57.423 58.200 -0.019 0.000 0.944 304 S CB 1.840 64.992 63.200 -0.080 0.000 1.071 304 S HN 1.038 nan 8.310 nan 0.000 0.479 305 M N 0.524 120.158 119.600 0.056 0.000 2.603 305 M HA 0.650 5.130 4.480 0.000 0.000 0.275 305 M C -1.592 174.738 176.300 0.050 0.000 1.226 305 M CA -0.653 54.702 55.300 0.091 0.000 0.870 305 M CB 2.049 34.791 32.600 0.236 0.000 1.716 305 M HN 0.659 nan 8.290 nan 0.000 0.482 306 E N 2.124 122.323 120.200 -0.001 0.000 2.191 306 E HA 0.679 5.029 4.350 0.000 0.000 0.263 306 E C -2.030 174.561 176.600 -0.015 0.000 0.881 306 E CA -0.667 55.728 56.400 -0.008 0.000 0.757 306 E CB 1.874 31.557 29.700 -0.028 0.000 1.147 306 E HN 0.760 nan 8.360 nan 0.000 0.414 307 L N 3.071 124.324 121.223 0.049 0.000 2.333 307 L HA 0.494 4.834 4.340 0.000 0.000 0.280 307 L C 0.794 177.730 176.870 0.109 0.000 1.004 307 L CA -1.261 53.636 54.840 0.095 0.000 0.820 307 L CB 1.712 43.852 42.059 0.134 0.000 1.247 307 L HN 0.666 nan 8.230 nan 0.000 0.416 308 G N 2.054 110.947 108.800 0.155 0.000 2.101 308 G HA2 0.304 4.264 3.960 0.000 0.000 0.262 308 G HA3 0.304 4.264 3.960 0.000 0.000 0.262 308 G C 0.328 175.373 174.900 0.240 0.000 1.041 308 G CA 0.376 45.633 45.100 0.262 0.000 1.002 308 G HN 0.826 nan 8.290 nan 0.000 0.403 309 G N 0.907 109.839 108.800 0.220 0.000 2.788 309 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 309 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 309 G C -0.635 174.384 174.900 0.198 0.000 1.305 309 G CA -1.160 44.039 45.100 0.165 0.000 1.005 309 G HN 0.633 nan 8.290 nan 0.000 0.496 310 L N 0.750 122.055 121.223 0.136 0.000 2.292 310 L HA 0.582 4.922 4.340 0.000 0.000 0.284 310 L C 0.505 177.441 176.870 0.111 0.000 1.065 310 L CA -0.633 54.288 54.840 0.136 0.000 0.806 310 L CB 1.656 43.772 42.059 0.096 0.000 1.175 310 L HN 0.565 nan 8.230 nan 0.000 0.431 311 A N 6.453 129.352 122.820 0.131 0.000 2.258 311 A HA 0.684 5.004 4.320 0.000 0.000 0.316 311 A C -2.477 175.178 177.584 0.119 0.000 1.279 311 A CA -1.534 50.583 52.037 0.134 0.000 0.876 311 A CB 0.412 19.551 19.000 0.231 0.000 1.170 311 A HN 0.361 nan 8.150 nan 0.000 0.520 312 P HA 0.283 nan 4.420 nan 0.000 0.279 312 P C -1.059 176.318 177.300 0.129 0.000 1.239 312 P CA -0.074 63.062 63.100 0.060 0.000 0.789 312 P CB 0.801 32.511 31.700 0.016 0.000 0.933 313 F N 4.053 123.913 119.950 -0.151 0.000 2.564 313 F HA 0.423 4.951 4.527 0.000 0.000 0.368 313 F C -0.303 175.457 175.800 -0.065 0.000 1.127 313 F CA -0.943 56.971 58.000 -0.144 0.000 1.170 313 F CB 0.271 38.883 39.000 -0.647 0.000 1.397 313 F HN 0.088 nan 8.300 nan 0.000 0.493 314 I N 5.764 126.276 120.570 -0.096 0.000 2.371 314 I HA 0.262 4.432 4.170 0.000 0.000 0.290 314 I C -0.543 175.464 176.117 -0.183 0.000 1.028 314 I CA -0.804 60.395 61.300 -0.168 0.000 1.345 314 I CB 1.108 38.882 38.000 -0.376 0.000 1.407 314 I HN 0.127 nan 8.210 nan 0.000 0.501 315 V N 7.491 127.307 119.914 -0.165 0.000 2.334 315 V HA 0.351 4.471 4.120 0.000 0.000 0.281 315 V C -0.103 175.911 176.094 -0.134 0.000 1.016 315 V CA -0.414 61.798 62.300 -0.146 0.000 0.832 315 V CB 0.758 32.315 31.823 -0.443 0.000 0.999 315 V HN 0.387 nan 8.190 nan 0.000 0.439 316 F N 1.926 121.979 119.950 0.171 0.000 2.380 316 F HA 0.368 4.895 4.527 0.000 0.000 0.321 316 F C 1.619 177.467 175.800 0.080 0.000 1.103 316 F CA -0.482 57.624 58.000 0.177 0.000 1.067 316 F CB 0.682 39.790 39.000 0.180 0.000 1.265 316 F HN 0.442 nan 8.300 nan 0.000 0.517 317 D N -0.014 120.538 120.400 0.254 0.000 2.133 317 D HA -0.165 4.475 4.640 0.000 0.000 0.195 317 D C 2.005 178.390 176.300 0.141 0.000 0.997 317 D CA 2.016 56.098 54.000 0.137 0.000 0.840 317 D CB -0.441 40.422 40.800 0.104 0.000 0.947 317 D HN 0.450 nan 8.370 nan 0.000 0.452 318 S N -0.293 115.508 115.700 0.168 0.000 2.660 318 S HA 0.290 4.760 4.470 0.000 0.000 0.223 318 S C 0.816 175.507 174.600 0.151 0.000 0.963 318 S CA -0.167 58.112 58.200 0.132 0.000 0.932 318 S CB -0.065 63.196 63.200 0.103 0.000 0.775 318 S HN 0.265 nan 8.310 nan 0.000 0.531 319 A N 2.217 125.150 122.820 0.189 0.000 2.322 319 A HA 0.441 4.761 4.320 0.000 0.000 0.269 319 A C 0.446 178.126 177.584 0.161 0.000 1.094 319 A CA -0.675 51.487 52.037 0.209 0.000 0.807 319 A CB 0.125 19.277 19.000 0.253 0.000 1.047 319 A HN 0.371 nan 8.150 nan 0.000 0.487 320 N N 2.329 121.135 118.700 0.176 0.000 2.402 320 N HA 0.087 4.827 4.740 0.000 0.000 0.252 320 N C 1.148 176.729 175.510 0.118 0.000 1.118 320 N CA -0.046 53.085 53.050 0.135 0.000 0.945 320 N CB 0.894 39.465 38.487 0.140 0.000 1.147 320 N HN 0.286 nan 8.380 nan 0.000 0.495 321 V N 3.873 123.852 119.914 0.108 0.000 2.220 321 V HA -0.323 3.797 4.120 0.000 0.000 0.250 321 V C 1.710 177.852 176.094 0.081 0.000 1.056 321 V CA 2.046 64.421 62.300 0.124 0.000 1.016 321 V CB -0.378 31.517 31.823 0.119 0.000 0.639 321 V HN 0.667 nan 8.190 nan 0.000 0.446 322 D N -0.752 119.680 120.400 0.053 0.000 2.133 322 D HA -0.210 4.430 4.640 0.000 0.000 0.192 322 D C 2.294 178.599 176.300 0.009 0.000 1.001 322 D CA 1.391 55.404 54.000 0.022 0.000 0.844 322 D CB -0.316 40.501 40.800 0.029 0.000 0.944 322 D HN 0.429 nan 8.370 nan 0.000 0.447 323 Q N 0.481 120.307 119.800 0.043 0.000 2.084 323 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 323 Q C 2.274 178.178 176.000 -0.160 0.000 0.978 323 Q CA 1.210 57.060 55.803 0.077 0.000 0.844 323 Q CB -0.638 28.235 28.738 0.225 0.000 0.898 323 Q HN 0.299 nan 8.270 nan 0.000 0.426 324 A N 0.304 122.916 122.820 -0.347 0.000 1.877 324 A HA -0.142 4.178 4.320 0.000 0.000 0.216 324 A C 2.478 179.916 177.584 -0.243 0.000 1.186 324 A CA 1.721 53.305 52.037 -0.756 0.000 0.620 324 A CB -0.818 18.042 19.000 -0.233 0.000 0.822 324 A HN 0.208 nan 8.150 nan 0.000 0.443 325 V N -0.072 119.784 119.914 -0.097 0.000 2.255 325 V HA -0.284 3.836 4.120 0.000 0.000 0.247 325 V C 3.095 179.036 176.094 -0.255 0.000 1.051 325 V CA 2.106 64.224 62.300 -0.303 0.000 1.018 325 V CB -1.334 30.334 31.823 -0.258 0.000 0.641 325 V HN 0.637 nan 8.190 nan 0.000 0.445 326 A N 0.412 123.164 122.820 -0.114 0.000 1.917 326 A HA -0.166 4.154 4.320 0.000 0.000 0.219 326 A C 2.408 179.992 177.584 0.000 0.000 1.182 326 A CA 2.200 54.218 52.037 -0.032 0.000 0.633 326 A CB -1.287 17.726 19.000 0.022 0.000 0.819 326 A HN 0.564 nan 8.150 nan 0.000 0.448 327 G N -0.858 107.955 108.800 0.022 0.000 2.408 327 G HA2 0.054 4.014 3.960 0.000 0.000 0.217 327 G HA3 0.054 4.014 3.960 0.000 0.000 0.217 327 G C 1.705 176.652 174.900 0.078 0.000 1.150 327 G CA 1.320 46.546 45.100 0.211 0.000 0.776 327 G HN 0.819 nan 8.290 nan 0.000 0.542 328 A N 0.390 123.079 122.820 -0.219 0.000 1.930 328 A HA 0.103 4.423 4.320 0.000 0.000 0.217 328 A C 2.419 179.854 177.584 -0.247 0.000 1.175 328 A CA 1.561 53.209 52.037 -0.648 0.000 0.627 328 A CB -0.302 18.121 19.000 -0.961 0.000 0.815 328 A HN 0.301 nan 8.150 nan 0.000 0.443 329 M N -0.467 119.071 119.600 -0.103 0.000 2.067 329 M HA -0.148 4.332 4.480 0.000 0.000 0.260 329 M C 2.567 179.006 176.300 0.231 0.000 1.069 329 M CA 1.785 57.227 55.300 0.237 0.000 1.117 329 M CB -1.199 31.486 32.600 0.142 0.000 1.334 329 M HN 0.492 nan 8.290 nan 0.000 0.407 330 A N 0.292 123.171 122.820 0.099 0.000 1.898 330 A HA -0.119 4.201 4.320 0.000 0.000 0.216 330 A C 2.265 179.863 177.584 0.023 0.000 1.181 330 A CA 2.169 54.255 52.037 0.082 0.000 0.620 330 A CB -0.879 18.162 19.000 0.069 0.000 0.819 330 A HN 0.624 nan 8.150 nan 0.000 0.442 331 S N -1.094 114.567 115.700 -0.065 0.000 2.481 331 S HA -0.037 4.433 4.470 0.000 0.000 0.231 331 S C 1.585 176.079 174.600 -0.177 0.000 0.996 331 S CA 1.502 59.583 58.200 -0.199 0.000 0.942 331 S CB 0.028 62.959 63.200 -0.449 0.000 0.768 331 S HN 0.429 nan 8.310 nan 0.000 0.520 332 K N 0.508 120.815 120.400 -0.154 0.000 2.399 332 K HA 0.418 4.739 4.320 0.000 0.000 0.196 332 K C 0.543 176.844 176.600 -0.499 0.000 1.117 332 K CA 0.266 56.364 56.287 -0.315 0.000 0.965 332 K CB -0.134 32.148 32.500 -0.364 0.000 0.983 332 K HN 0.422 nan 8.250 nan 0.000 0.531 333 F N 0.794 120.797 119.950 0.087 0.000 2.678 333 F HA 0.358 4.885 4.527 0.000 0.000 0.305 333 F C 0.467 176.299 175.800 0.052 0.000 1.090 333 F CA -0.553 57.492 58.000 0.074 0.000 1.272 333 F CB 0.381 39.424 39.000 0.071 0.000 1.060 333 F HN -0.233 nan 8.300 nan 0.000 0.576 334 R N 2.367 122.949 120.500 0.136 0.000 2.343 334 R HA 0.017 4.357 4.340 0.000 0.000 0.326 334 R C 0.447 176.784 176.300 0.062 0.000 1.055 334 R CA 0.537 56.698 56.100 0.102 0.000 0.961 334 R CB -0.481 29.871 30.300 0.087 0.000 0.978 334 R HN 0.512 nan 8.270 nan 0.000 0.443 335 N N 3.158 121.884 118.700 0.042 0.000 2.869 335 N HA -0.173 4.567 4.740 0.000 0.000 0.249 335 N C -1.030 174.509 175.510 0.047 0.000 1.104 335 N CA 0.663 53.698 53.050 -0.026 0.000 0.760 335 N CB -0.627 37.748 38.487 -0.187 0.000 1.108 335 N HN 0.893 nan 8.380 nan 0.000 0.555 336 T N -1.327 113.300 114.554 0.122 0.000 4.096 336 T HA -0.163 4.187 4.350 0.000 0.000 0.343 336 T C 1.082 175.875 174.700 0.154 0.000 0.756 336 T CA 1.707 63.921 62.100 0.190 0.000 1.914 336 T CB -2.034 66.939 68.868 0.176 0.000 1.873 336 T HN 1.380 nan 8.240 nan 0.000 0.850 337 G N 0.376 109.221 108.800 0.075 0.000 2.155 337 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 337 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 337 G C -0.068 174.863 174.900 0.051 0.000 0.983 337 G CA 0.458 45.569 45.100 0.019 0.000 0.676 337 G HN 0.760 nan 8.290 nan 0.000 0.528 338 Q N 1.060 120.876 119.800 0.025 0.000 2.963 338 Q HA 0.453 4.793 4.340 0.000 0.000 0.262 338 Q C 0.281 176.088 176.000 -0.322 0.000 1.318 338 Q CA 0.562 56.356 55.803 -0.016 0.000 1.089 338 Q CB 0.460 29.324 28.738 0.211 0.000 1.424 338 Q HN 0.690 nan 8.270 nan 0.000 0.560 339 T N -4.013 110.239 114.554 -0.504 0.000 2.885 339 T HA 0.505 4.855 4.350 0.000 0.000 0.322 339 T C 0.451 174.727 174.700 -0.706 0.000 1.387 339 T CA -0.344 61.492 62.100 -0.440 0.000 1.041 339 T CB 1.395 70.252 68.868 -0.019 0.000 1.287 339 T HN 0.137 nan 8.240 nan 0.000 0.491 340 A N 1.154 123.698 122.820 -0.460 0.000 2.015 340 A HA 0.181 4.501 4.320 0.000 0.000 0.219 340 A C 1.998 179.552 177.584 -0.050 0.000 1.163 340 A CA 1.619 53.497 52.037 -0.265 0.000 0.646 340 A CB -0.875 18.086 19.000 -0.066 0.000 0.806 340 A HN 1.676 nan 8.150 nan 0.000 0.448 341 V N -3.991 115.921 119.914 -0.004 0.000 3.499 341 V HA 0.228 4.348 4.120 0.000 0.000 0.308 341 V C 0.420 176.608 176.094 0.157 0.000 1.319 341 V CA -0.735 61.637 62.300 0.119 0.000 1.194 341 V CB -1.664 30.263 31.823 0.173 0.000 1.072 341 V HN 0.356 nan 8.190 nan 0.000 0.426 342 C N 3.271 122.596 119.300 0.042 0.000 2.373 342 C HA 0.503 4.963 4.460 0.000 0.000 0.354 342 C C 1.351 176.370 174.990 0.050 0.000 1.249 342 C CA -0.134 58.892 59.018 0.012 0.000 1.784 342 C CB -0.307 27.407 27.740 -0.043 0.000 2.408 342 C HN 0.811 nan 8.230 nan 0.000 0.542 343 S N 4.942 120.624 115.700 -0.030 0.000 2.670 343 S HA -0.016 4.455 4.470 0.000 0.000 0.308 343 S C 0.802 175.363 174.600 -0.064 0.000 1.232 343 S CA -0.071 58.076 58.200 -0.089 0.000 1.126 343 S CB 0.230 63.210 63.200 -0.365 0.000 0.897 343 S HN 0.795 nan 8.310 nan 0.000 0.508 344 N N 2.456 121.182 118.700 0.044 0.000 2.258 344 N HA -0.032 4.709 4.740 0.000 0.000 0.183 344 N C 0.724 176.332 175.510 0.163 0.000 1.029 344 N CA 0.774 53.900 53.050 0.127 0.000 0.857 344 N CB -0.179 38.399 38.487 0.151 0.000 1.008 344 N HN 0.938 nan 8.380 nan 0.000 0.433 345 Q N 0.163 120.020 119.800 0.094 0.000 2.271 345 Q HA 0.330 4.670 4.340 0.000 0.000 0.258 345 Q C -1.446 174.615 176.000 0.101 0.000 0.936 345 Q CA -0.429 55.474 55.803 0.168 0.000 0.909 345 Q CB 0.952 29.766 28.738 0.127 0.000 1.253 345 Q HN -0.061 nan 8.270 nan 0.000 0.440 346 F N 3.087 123.148 119.950 0.185 0.000 2.361 346 F HA 0.374 4.901 4.527 0.000 0.000 0.364 346 F C -0.387 175.533 175.800 0.200 0.000 1.117 346 F CA -0.773 57.371 58.000 0.240 0.000 1.071 346 F CB 1.239 40.409 39.000 0.284 0.000 1.188 346 F HN 0.441 nan 8.300 nan 0.000 0.464 347 L N 5.303 126.694 121.223 0.279 0.000 2.268 347 L HA 0.503 4.843 4.340 0.000 0.000 0.289 347 L C -0.654 176.443 176.870 0.379 0.000 1.064 347 L CA -0.659 54.351 54.840 0.282 0.000 0.824 347 L CB 0.601 42.673 42.059 0.023 0.000 1.202 347 L HN 0.266 nan 8.230 nan 0.000 0.433 348 V N 3.116 123.216 119.914 0.311 0.000 2.459 348 V HA 0.260 4.381 4.120 0.000 0.000 0.295 348 V C 0.077 175.908 176.094 -0.438 0.000 1.029 348 V CA -0.716 61.569 62.300 -0.024 0.000 0.874 348 V CB 1.810 33.518 31.823 -0.192 0.000 0.985 348 V HN 0.699 nan 8.190 nan 0.000 0.438 349 Q N 2.766 122.050 119.800 -0.860 0.000 2.332 349 Q HA 0.190 4.530 4.340 0.000 0.000 0.263 349 Q C 1.488 177.234 176.000 -0.424 0.000 0.979 349 Q CA -0.004 55.083 55.803 -1.194 0.000 0.885 349 Q CB 0.863 29.145 28.738 -0.760 0.000 1.218 349 Q HN 0.684 nan 8.270 nan 0.000 0.405 350 R N 3.282 123.570 120.500 -0.352 0.000 2.168 350 R HA -0.289 4.051 4.340 0.000 0.000 0.242 350 R C 1.614 177.886 176.300 -0.046 0.000 1.123 350 R CA 2.460 58.478 56.100 -0.137 0.000 0.928 350 R CB -1.080 29.150 30.300 -0.118 0.000 0.873 350 R HN 0.941 nan 8.270 nan 0.000 0.434 351 G N 0.878 109.647 108.800 -0.050 0.000 2.599 351 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 351 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 351 G C 1.491 176.411 174.900 0.034 0.000 1.193 351 G CA 1.240 46.339 45.100 -0.000 0.000 0.778 351 G HN 0.502 nan 8.290 nan 0.000 0.589 352 I N -0.514 120.073 120.570 0.030 0.000 3.578 352 I HA 0.066 4.236 4.170 0.000 0.000 0.295 352 I C 2.204 178.392 176.117 0.118 0.000 1.280 352 I CA 0.238 61.578 61.300 0.067 0.000 1.347 352 I CB -0.198 37.831 38.000 0.048 0.000 1.051 352 I HN 0.298 nan 8.210 nan 0.000 0.460 353 H N 1.877 120.946 119.070 -0.001 0.000 2.385 353 H HA -0.293 4.263 4.556 0.000 0.000 0.291 353 H C 1.432 176.849 175.328 0.149 0.000 1.073 353 H CA 2.780 58.862 56.048 0.057 0.000 1.142 353 H CB -0.344 29.416 29.762 -0.005 0.000 1.377 353 H HN 0.320 nan 8.280 nan 0.000 0.567 354 D N 0.376 121.036 120.400 0.433 0.000 2.154 354 D HA -0.179 4.461 4.640 0.000 0.000 0.190 354 D C 2.332 178.735 176.300 0.171 0.000 1.003 354 D CA 1.871 56.048 54.000 0.295 0.000 0.849 354 D CB -0.949 39.955 40.800 0.173 0.000 0.942 354 D HN 0.546 nan 8.370 nan 0.000 0.446 355 A N -0.072 122.837 122.820 0.148 0.000 1.948 355 A HA -0.208 4.112 4.320 0.000 0.000 0.220 355 A C 2.176 179.838 177.584 0.130 0.000 1.177 355 A CA 1.533 53.639 52.037 0.115 0.000 0.636 355 A CB -1.019 18.046 19.000 0.108 0.000 0.815 355 A HN 0.330 nan 8.150 nan 0.000 0.449 356 F N 0.487 120.439 119.950 0.004 0.000 2.098 356 F HA -0.116 4.411 4.527 0.000 0.000 0.294 356 F C 2.227 178.031 175.800 0.006 0.000 1.107 356 F CA 1.971 59.959 58.000 -0.020 0.000 1.234 356 F CB -0.260 38.709 39.000 -0.052 0.000 1.002 356 F HN 0.015 nan 8.300 nan 0.000 0.472 357 V N 1.143 121.056 119.914 -0.003 0.000 2.380 357 V HA -0.351 3.769 4.120 0.000 0.000 0.251 357 V C 2.393 178.424 176.094 -0.105 0.000 1.063 357 V CA 2.394 64.636 62.300 -0.098 0.000 1.055 357 V CB -0.938 30.883 31.823 -0.004 0.000 0.657 357 V HN 0.380 nan 8.190 nan 0.000 0.455 358 K N 0.473 120.846 120.400 -0.046 0.000 2.007 358 K HA -0.070 4.250 4.320 0.000 0.000 0.206 358 K C 2.207 178.767 176.600 -0.067 0.000 1.047 358 K CA 1.361 57.622 56.287 -0.043 0.000 0.937 358 K CB -0.374 32.123 32.500 -0.004 0.000 0.718 358 K HN 0.374 nan 8.250 nan 0.000 0.438 359 A N 0.768 123.543 122.820 -0.075 0.000 2.019 359 A HA -0.129 4.191 4.320 0.000 0.000 0.219 359 A C 2.021 179.550 177.584 -0.091 0.000 1.164 359 A CA 1.058 53.049 52.037 -0.078 0.000 0.644 359 A CB -0.809 18.152 19.000 -0.065 0.000 0.805 359 A HN 0.561 nan 8.150 nan 0.000 0.449 360 F N 0.489 120.181 119.950 -0.429 0.000 2.060 360 F HA -0.115 4.412 4.527 0.000 0.000 0.295 360 F C 2.676 178.295 175.800 -0.301 0.000 1.120 360 F CA 0.872 58.578 58.000 -0.490 0.000 1.205 360 F CB -0.117 38.397 39.000 -0.810 0.000 0.986 360 F HN 0.327 nan 8.300 nan 0.000 0.470 361 A N 0.390 123.120 122.820 -0.150 0.000 1.908 361 A HA -0.263 4.057 4.320 0.000 0.000 0.218 361 A C 1.865 179.370 177.584 -0.132 0.000 1.181 361 A CA 2.038 53.944 52.037 -0.217 0.000 0.627 361 A CB -0.945 17.944 19.000 -0.185 0.000 0.818 361 A HN 0.594 nan 8.150 nan 0.000 0.445 362 E N -0.477 119.673 120.200 -0.084 0.000 2.204 362 E HA -0.063 4.287 4.350 0.000 0.000 0.195 362 E C 2.120 178.686 176.600 -0.058 0.000 0.990 362 E CA 0.769 57.130 56.400 -0.065 0.000 0.821 362 E CB -0.217 29.454 29.700 -0.048 0.000 0.750 362 E HN 0.658 nan 8.360 nan 0.000 0.477 363 A N 0.586 123.383 122.820 -0.037 0.000 1.975 363 A HA -0.050 4.270 4.320 0.000 0.000 0.215 363 A C 2.054 179.598 177.584 -0.066 0.000 1.170 363 A CA 0.632 52.655 52.037 -0.023 0.000 0.656 363 A CB -0.188 18.827 19.000 0.025 0.000 0.821 363 A HN 0.102 nan 8.150 nan 0.000 0.449 364 M N -0.490 119.039 119.600 -0.118 0.000 2.132 364 M HA -0.115 4.365 4.480 0.000 0.000 0.263 364 M C 2.253 178.428 176.300 -0.208 0.000 1.065 364 M CA 1.948 57.095 55.300 -0.255 0.000 1.122 364 M CB -0.241 32.140 32.600 -0.366 0.000 1.365 364 M HN 0.472 nan 8.290 nan 0.000 0.411 365 K N 0.866 121.176 120.400 -0.150 0.000 2.097 365 K HA -0.215 4.106 4.320 0.000 0.000 0.205 365 K C 2.009 178.555 176.600 -0.090 0.000 1.050 365 K CA 1.516 57.734 56.287 -0.114 0.000 0.938 365 K CB 0.038 32.483 32.500 -0.092 0.000 0.718 365 K HN -0.010 nan 8.250 nan 0.000 0.442 366 K N 0.641 120.993 120.400 -0.079 0.000 2.155 366 K HA -0.025 4.295 4.320 0.000 0.000 0.203 366 K C 1.165 177.730 176.600 -0.059 0.000 1.052 366 K CA 1.538 57.789 56.287 -0.059 0.000 0.948 366 K CB 0.195 32.668 32.500 -0.045 0.000 0.728 366 K HN 0.225 nan 8.250 nan 0.000 0.448 367 N N -0.363 118.291 118.700 -0.076 0.000 2.273 367 N HA 0.102 4.842 4.740 0.000 0.000 0.192 367 N C -0.500 174.957 175.510 -0.090 0.000 1.132 367 N CA 0.042 53.052 53.050 -0.068 0.000 0.887 367 N CB 0.646 39.104 38.487 -0.049 0.000 1.048 367 N HN 0.103 nan 8.380 nan 0.000 0.490 368 L N 1.787 122.924 121.223 -0.143 0.000 2.260 368 L HA 0.373 4.713 4.340 0.000 0.000 0.289 368 L C 0.133 176.939 176.870 -0.107 0.000 1.057 368 L CA -0.367 54.377 54.840 -0.160 0.000 0.811 368 L CB 0.803 42.681 42.059 -0.301 0.000 1.184 368 L HN -0.255 nan 8.230 nan 0.000 0.429 369 R N 2.642 123.096 120.500 -0.076 0.000 2.312 369 R HA 0.392 4.732 4.340 0.000 0.000 0.310 369 R C -0.822 175.427 176.300 -0.085 0.000 1.064 369 R CA -0.396 55.664 56.100 -0.066 0.000 0.983 369 R CB 1.169 31.441 30.300 -0.047 0.000 1.139 369 R HN 0.368 nan 8.270 nan 0.000 0.536 370 V N 3.317 123.144 119.914 -0.144 0.000 2.843 370 V HA 0.651 4.771 4.120 0.000 0.000 0.305 370 V C 1.078 176.970 176.094 -0.337 0.000 1.065 370 V CA 0.944 63.087 62.300 -0.261 0.000 1.116 370 V CB 1.080 32.534 31.823 -0.615 0.000 0.968 370 V HN 0.974 nan 8.190 nan 0.000 0.487 371 G N 3.364 111.973 108.800 -0.319 0.000 2.345 371 G HA2 0.034 3.994 3.960 0.000 0.000 0.285 371 G HA3 0.034 3.994 3.960 0.000 0.000 0.285 371 G C -1.048 173.862 174.900 0.017 0.000 1.297 371 G CA -0.698 44.189 45.100 -0.356 0.000 0.875 371 G HN 0.677 nan 8.290 nan 0.000 0.506 372 N N 0.889 119.627 118.700 0.064 0.000 2.470 372 N HA 0.264 5.004 4.740 0.000 0.000 0.268 372 N C 1.680 177.279 175.510 0.148 0.000 1.136 372 N CA 0.808 53.985 53.050 0.212 0.000 0.961 372 N CB 1.298 39.911 38.487 0.210 0.000 1.067 372 N HN 0.934 nan 8.380 nan 0.000 0.468 373 G N 3.181 112.039 108.800 0.097 0.000 2.499 373 G HA2 -0.249 3.712 3.960 0.000 0.000 0.221 373 G HA3 -0.249 3.712 3.960 0.000 0.000 0.221 373 G C 0.997 175.841 174.900 -0.094 0.000 1.109 373 G CA 0.556 45.627 45.100 -0.048 0.000 0.749 373 G HN 0.668 nan 8.290 nan 0.000 0.568 374 F N 0.561 120.545 119.950 0.056 0.000 2.615 374 F HA 0.225 4.752 4.527 0.000 0.000 0.297 374 F C 1.414 177.236 175.800 0.037 0.000 1.124 374 F CA 0.138 58.164 58.000 0.044 0.000 1.451 374 F CB 0.304 39.325 39.000 0.034 0.000 1.103 374 F HN 0.084 nan 8.300 nan 0.000 0.569 375 E N 1.280 121.600 120.200 0.200 0.000 2.259 375 E HA 0.061 4.411 4.350 0.000 0.000 0.281 375 E C -0.049 176.595 176.600 0.075 0.000 1.027 375 E CA -0.400 56.071 56.400 0.118 0.000 0.838 375 E CB 0.677 30.427 29.700 0.083 0.000 1.066 375 E HN 0.135 nan 8.360 nan 0.000 0.401 376 E N 1.587 121.824 120.200 0.061 0.000 2.529 376 E HA -0.066 4.284 4.350 0.000 0.000 0.259 376 E C 0.701 177.316 176.600 0.024 0.000 0.966 376 E CA 1.007 57.432 56.400 0.041 0.000 0.937 376 E CB 0.080 29.799 29.700 0.033 0.000 0.923 376 E HN 0.756 nan 8.360 nan 0.000 0.468 377 G N 3.260 112.071 108.800 0.019 0.000 2.217 377 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 377 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 377 G C 0.360 175.260 174.900 0.001 0.000 0.990 377 G CA 0.201 45.305 45.100 0.006 0.000 0.627 377 G HN 0.637 nan 8.290 nan 0.000 0.522 378 T N 1.190 115.749 114.554 0.009 0.000 2.916 378 T HA 0.483 4.833 4.350 0.000 0.000 0.303 378 T C 1.260 175.966 174.700 0.011 0.000 1.025 378 T CA 1.123 63.227 62.100 0.006 0.000 1.142 378 T CB 1.405 70.287 68.868 0.023 0.000 0.947 378 T HN 0.195 nan 8.240 nan 0.000 0.544 379 T N 2.053 116.611 114.554 0.005 0.000 2.966 379 T HA 0.139 4.489 4.350 0.000 0.000 0.254 379 T C 0.272 174.995 174.700 0.039 0.000 0.961 379 T CA -0.029 62.080 62.100 0.015 0.000 0.915 379 T CB 0.487 69.348 68.868 -0.010 0.000 1.186 379 T HN 0.347 nan 8.240 nan 0.000 0.505 380 Q N 1.191 121.016 119.800 0.041 0.000 2.325 380 Q HA 0.620 4.961 4.340 0.000 0.000 0.270 380 Q C -0.098 175.989 176.000 0.145 0.000 1.020 380 Q CA -0.313 55.545 55.803 0.092 0.000 0.785 380 Q CB 2.149 30.931 28.738 0.074 0.000 1.259 380 Q HN 0.411 nan 8.270 nan 0.000 0.452 381 G N 2.717 111.609 108.800 0.153 0.000 2.568 381 G HA2 0.640 4.600 3.960 0.000 0.000 0.293 381 G HA3 0.640 4.600 3.960 0.000 0.000 0.293 381 G C -2.443 172.522 174.900 0.108 0.000 1.347 381 G CA -1.037 44.172 45.100 0.183 0.000 1.039 381 G HN 0.330 nan 8.290 nan 0.000 0.523 382 P HA 0.254 nan 4.420 nan 0.000 0.276 382 P C -0.491 176.676 177.300 -0.221 0.000 1.261 382 P CA -0.430 62.315 63.100 -0.591 0.000 0.800 382 P CB 1.205 32.351 31.700 -0.924 0.000 1.066 383 L N 1.775 122.877 121.223 -0.202 0.000 2.375 383 L HA 0.107 4.447 4.340 0.000 0.000 0.271 383 L C 2.186 178.925 176.870 -0.217 0.000 1.107 383 L CA -0.346 54.434 54.840 -0.100 0.000 0.806 383 L CB 0.478 42.507 42.059 -0.051 0.000 1.146 383 L HN 0.373 nan 8.230 nan 0.000 0.447 384 I N 2.770 123.137 120.570 -0.338 0.000 2.236 384 I HA -0.285 3.885 4.170 0.000 0.000 0.249 384 I C 0.750 176.632 176.117 -0.393 0.000 1.102 384 I CA 1.357 62.292 61.300 -0.608 0.000 1.365 384 I CB -0.198 36.967 38.000 -1.392 0.000 1.051 384 I HN 0.994 nan 8.210 nan 0.000 0.420 385 N N -3.003 115.533 118.700 -0.272 0.000 3.261 385 N HA 0.078 4.818 4.740 0.000 0.000 0.248 385 N C 0.368 175.811 175.510 -0.112 0.000 1.498 385 N CA -0.179 52.763 53.050 -0.180 0.000 0.884 385 N CB 0.302 38.680 38.487 -0.182 0.000 1.428 385 N HN -0.150 nan 8.380 nan 0.000 0.517 386 E N -0.306 119.850 120.200 -0.074 0.000 2.058 386 E HA -0.140 4.210 4.350 0.000 0.000 0.194 386 E C 1.944 178.523 176.600 -0.034 0.000 0.997 386 E CA 3.104 59.481 56.400 -0.037 0.000 0.801 386 E CB -0.468 29.219 29.700 -0.022 0.000 0.746 386 E HN 0.678 nan 8.360 nan 0.000 0.450 387 K N 0.452 120.825 120.400 -0.046 0.000 2.113 387 K HA -0.074 4.246 4.320 0.000 0.000 0.208 387 K C 2.292 178.867 176.600 -0.042 0.000 1.047 387 K CA 1.885 58.148 56.287 -0.040 0.000 0.928 387 K CB -1.336 31.137 32.500 -0.044 0.000 0.716 387 K HN 0.367 nan 8.250 nan 0.000 0.446 388 A N 0.598 123.385 122.820 -0.055 0.000 1.855 388 A HA 0.019 4.339 4.320 0.000 0.000 0.215 388 A C 2.598 180.144 177.584 -0.063 0.000 1.191 388 A CA 1.810 53.819 52.037 -0.047 0.000 0.613 388 A CB -0.544 18.425 19.000 -0.053 0.000 0.829 388 A HN 0.364 nan 8.150 nan 0.000 0.442 389 V N 0.118 120.002 119.914 -0.050 0.000 2.332 389 V HA -0.307 3.813 4.120 0.000 0.000 0.248 389 V C 2.386 178.453 176.094 -0.046 0.000 1.055 389 V CA 2.408 64.683 62.300 -0.041 0.000 1.038 389 V CB -0.976 30.885 31.823 0.064 0.000 0.651 389 V HN 0.641 nan 8.190 nan 0.000 0.450 390 E N -0.232 119.960 120.200 -0.013 0.000 2.153 390 E HA -0.221 4.130 4.350 0.000 0.000 0.194 390 E C 2.306 178.897 176.600 -0.015 0.000 0.988 390 E CA 1.143 57.544 56.400 0.002 0.000 0.811 390 E CB -0.106 29.596 29.700 0.003 0.000 0.746 390 E HN 0.573 nan 8.360 nan 0.000 0.466 391 K N 0.012 120.388 120.400 -0.040 0.000 2.155 391 K HA -0.066 4.254 4.320 0.000 0.000 0.203 391 K C 2.074 178.654 176.600 -0.033 0.000 1.052 391 K CA 0.803 57.075 56.287 -0.025 0.000 0.948 391 K CB 0.162 32.635 32.500 -0.046 0.000 0.728 391 K HN 0.003 nan 8.250 nan 0.000 0.448 392 V N 1.621 121.440 119.914 -0.158 0.000 2.307 392 V HA -0.214 3.906 4.120 0.000 0.000 0.245 392 V C 2.013 177.965 176.094 -0.236 0.000 1.045 392 V CA 1.675 63.789 62.300 -0.311 0.000 1.024 392 V CB -0.385 30.990 31.823 -0.747 0.000 0.651 392 V HN 0.309 nan 8.190 nan 0.000 0.449 393 E N -0.126 119.986 120.200 -0.147 0.000 2.038 393 E HA -0.250 4.100 4.350 0.000 0.000 0.195 393 E C 2.406 179.041 176.600 0.058 0.000 1.000 393 E CA 1.231 57.671 56.400 0.067 0.000 0.803 393 E CB -0.161 29.617 29.700 0.130 0.000 0.750 393 E HN 0.306 nan 8.360 nan 0.000 0.448 394 K N 0.703 121.136 120.400 0.054 0.000 2.015 394 K HA -0.267 4.053 4.320 0.000 0.000 0.216 394 K C 2.211 178.867 176.600 0.093 0.000 1.052 394 K CA 1.798 58.147 56.287 0.104 0.000 0.937 394 K CB -0.450 32.135 32.500 0.141 0.000 0.719 394 K HN 0.048 nan 8.250 nan 0.000 0.446 395 Q N 0.703 120.520 119.800 0.028 0.000 2.061 395 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 395 Q C 1.998 177.913 176.000 -0.143 0.000 0.984 395 Q CA 1.847 57.489 55.803 -0.268 0.000 0.846 395 Q CB -0.325 28.261 28.738 -0.253 0.000 0.902 395 Q HN 0.106 nan 8.270 nan 0.000 0.421 396 V N 1.445 121.338 119.914 -0.035 0.000 2.255 396 V HA -0.299 3.821 4.120 0.000 0.000 0.247 396 V C 2.101 178.213 176.094 0.028 0.000 1.051 396 V CA 2.138 64.455 62.300 0.029 0.000 1.018 396 V CB -0.859 31.045 31.823 0.135 0.000 0.641 396 V HN 0.466 nan 8.190 nan 0.000 0.445 397 N N 0.341 119.067 118.700 0.043 0.000 2.058 397 N HA -0.181 4.559 4.740 0.000 0.000 0.191 397 N C 1.598 177.122 175.510 0.022 0.000 1.037 397 N CA 1.851 54.925 53.050 0.041 0.000 0.848 397 N CB -0.573 37.946 38.487 0.053 0.000 1.021 397 N HN 0.473 nan 8.380 nan 0.000 0.422 398 D N 0.824 121.233 120.400 0.014 0.000 2.172 398 D HA -0.114 4.526 4.640 0.000 0.000 0.196 398 D C 1.790 178.084 176.300 -0.010 0.000 0.999 398 D CA 1.384 55.389 54.000 0.009 0.000 0.856 398 D CB -0.155 40.650 40.800 0.009 0.000 0.934 398 D HN 0.327 nan 8.370 nan 0.000 0.453 399 A N -0.234 122.566 122.820 -0.033 0.000 1.874 399 A HA -0.037 4.283 4.320 0.000 0.000 0.214 399 A C 2.390 179.977 177.584 0.005 0.000 1.189 399 A CA 0.764 52.789 52.037 -0.020 0.000 0.615 399 A CB -0.524 18.456 19.000 -0.033 0.000 0.830 399 A HN 0.128 nan 8.150 nan 0.000 0.443 400 V N 1.135 121.056 119.914 0.011 0.000 2.358 400 V HA -0.205 3.915 4.120 0.000 0.000 0.246 400 V C 2.824 178.928 176.094 0.017 0.000 1.047 400 V CA 2.280 64.591 62.300 0.017 0.000 1.035 400 V CB -0.862 30.974 31.823 0.021 0.000 0.658 400 V HN 0.776 nan 8.190 nan 0.000 0.452 401 S N -0.632 115.078 115.700 0.018 0.000 2.603 401 S HA -0.107 4.363 4.470 0.000 0.000 0.229 401 S C 1.622 176.232 174.600 0.018 0.000 0.972 401 S CA 1.158 59.369 58.200 0.018 0.000 0.935 401 S CB -0.278 62.935 63.200 0.021 0.000 0.769 401 S HN 0.640 nan 8.310 nan 0.000 0.536 402 K N -0.256 120.154 120.400 0.017 0.000 2.413 402 K HA 0.373 4.694 4.320 0.000 0.000 0.204 402 K C 1.057 177.668 176.600 0.019 0.000 1.041 402 K CA 0.483 56.781 56.287 0.018 0.000 1.082 402 K CB 0.172 32.683 32.500 0.019 0.000 0.871 402 K HN 0.473 nan 8.250 nan 0.000 0.535 403 G N 0.355 109.166 108.800 0.019 0.000 2.905 403 G HA2 -0.156 3.804 3.960 0.000 0.000 0.196 403 G HA3 -0.156 3.804 3.960 0.000 0.000 0.196 403 G C 0.106 175.019 174.900 0.023 0.000 1.044 403 G CA -0.206 44.906 45.100 0.021 0.000 0.778 403 G HN 0.385 nan 8.290 nan 0.000 0.474 404 A N 0.480 123.315 122.820 0.025 0.000 2.583 404 A HA 0.498 4.818 4.320 0.000 0.000 0.231 404 A C 0.495 178.094 177.584 0.025 0.000 1.065 404 A CA 1.803 53.857 52.037 0.029 0.000 0.760 404 A CB 0.031 19.046 19.000 0.026 0.000 1.001 404 A HN 0.948 nan 8.150 nan 0.000 0.509 405 T N 1.889 116.460 114.554 0.028 0.000 2.912 405 T HA 0.342 4.692 4.350 0.000 0.000 0.326 405 T C -0.250 174.458 174.700 0.014 0.000 1.080 405 T CA -0.312 61.800 62.100 0.020 0.000 1.000 405 T CB 0.855 69.737 68.868 0.023 0.000 1.008 405 T HN 0.947 nan 8.240 nan 0.000 0.473 406 V N 5.665 125.583 119.914 0.007 0.000 2.458 406 V HA 0.049 4.169 4.120 0.000 0.000 0.287 406 V C 0.999 177.081 176.094 -0.019 0.000 1.009 406 V CA 0.746 63.044 62.300 -0.003 0.000 1.091 406 V CB 0.073 31.898 31.823 0.003 0.000 0.960 406 V HN 0.791 nan 8.190 nan 0.000 0.476 407 V N 5.458 125.349 119.914 -0.038 0.000 3.052 407 V HA 0.185 4.305 4.120 0.000 0.000 0.254 407 V C 0.965 177.013 176.094 -0.076 0.000 1.100 407 V CA 1.563 63.829 62.300 -0.057 0.000 1.112 407 V CB 0.003 31.777 31.823 -0.082 0.000 0.738 407 V HN 1.007 nan 8.190 nan 0.000 0.469 408 T N -0.946 113.560 114.554 -0.079 0.000 3.128 408 T HA 0.475 4.826 4.350 0.000 0.000 0.363 408 T C -0.190 174.469 174.700 -0.068 0.000 1.610 408 T CA 0.074 62.123 62.100 -0.086 0.000 1.126 408 T CB 1.015 69.809 68.868 -0.122 0.000 1.416 408 T HN 1.006 nan 8.240 nan 0.000 0.480 409 G N 1.784 110.541 108.800 -0.072 0.000 2.479 409 G HA2 0.121 4.081 3.960 0.000 0.000 0.200 409 G HA3 0.121 4.081 3.960 0.000 0.000 0.200 409 G C 0.754 175.621 174.900 -0.055 0.000 0.183 409 G CA 0.459 45.512 45.100 -0.079 0.000 1.081 409 G HN 1.454 nan 8.290 nan 0.000 0.495 410 G N 2.328 111.085 108.800 -0.072 0.000 4.110 410 G HA2 0.561 4.521 3.960 0.000 0.000 0.292 410 G HA3 0.561 4.521 3.960 0.000 0.000 0.292 410 G C 0.425 175.287 174.900 -0.063 0.000 1.020 410 G CA 0.457 45.560 45.100 0.004 0.000 0.808 410 G HN 1.015 nan 8.290 nan 0.000 0.474 411 K N -0.434 119.776 120.400 -0.316 0.000 2.349 411 K HA 0.648 4.969 4.320 0.000 0.000 0.243 411 K C -0.433 175.684 176.600 -0.806 0.000 1.058 411 K CA -1.113 54.959 56.287 -0.358 0.000 0.871 411 K CB 1.620 34.013 32.500 -0.178 0.000 1.337 411 K HN -0.084 nan 8.250 nan 0.000 0.469 412 R N 0.887 121.118 120.500 -0.449 0.000 2.734 412 R HA 0.017 4.357 4.340 0.000 0.000 0.266 412 R C 0.478 176.651 176.300 -0.213 0.000 1.044 412 R CA -0.299 55.608 56.100 -0.323 0.000 1.128 412 R CB 0.121 30.432 30.300 0.018 0.000 1.010 412 R HN 0.525 nan 8.270 nan 0.000 0.461 413 H N 1.678 120.661 119.070 -0.145 0.000 2.679 413 H HA -0.055 4.501 4.556 0.000 0.000 0.369 413 H C 0.661 175.965 175.328 -0.039 0.000 1.178 413 H CA -0.024 55.977 56.048 -0.078 0.000 1.419 413 H CB 1.325 31.103 29.762 0.026 0.000 1.458 413 H HN 0.530 nan 8.280 nan 0.000 0.605 414 Q N 2.953 122.407 119.800 -0.577 0.000 2.515 414 Q HA 0.035 4.375 4.340 0.000 0.000 0.212 414 Q C 1.103 177.056 176.000 -0.078 0.000 0.970 414 Q CA 0.909 56.535 55.803 -0.295 0.000 0.941 414 Q CB -0.246 28.280 28.738 -0.354 0.000 0.998 414 Q HN 0.647 nan 8.270 nan 0.000 0.518 415 L N -0.328 120.992 121.223 0.162 0.000 2.509 415 L HA 0.273 4.613 4.340 0.000 0.000 0.222 415 L C 1.139 178.126 176.870 0.195 0.000 1.123 415 L CA 0.227 55.149 54.840 0.137 0.000 0.856 415 L CB -0.508 41.523 42.059 -0.046 0.000 0.985 415 L HN 0.579 nan 8.230 nan 0.000 0.456 416 G N 0.567 109.498 108.800 0.218 0.000 2.539 416 G HA2 -0.340 3.620 3.960 0.000 0.000 0.256 416 G HA3 -0.340 3.620 3.960 0.000 0.000 0.256 416 G C 0.300 175.364 174.900 0.273 0.000 1.233 416 G CA 0.110 45.327 45.100 0.195 0.000 0.936 416 G HN 0.289 nan 8.290 nan 0.000 0.571 417 K N -2.185 118.324 120.400 0.182 0.000 1.721 417 K HA -0.291 4.029 4.320 0.000 0.000 0.121 417 K C 1.006 177.654 176.600 0.080 0.000 1.152 417 K CA 1.868 58.233 56.287 0.129 0.000 0.360 417 K CB -1.197 31.398 32.500 0.159 0.000 0.626 417 K HN 0.584 nan 8.250 nan 0.000 0.878 418 N N 0.601 119.268 118.700 -0.056 0.000 2.235 418 N HA 0.187 4.927 4.740 0.000 0.000 0.209 418 N C -0.495 174.928 175.510 -0.145 0.000 1.122 418 N CA 0.292 53.268 53.050 -0.123 0.000 0.845 418 N CB 0.128 38.482 38.487 -0.221 0.000 1.004 418 N HN 0.112 nan 8.380 nan 0.000 0.499 419 F N 0.369 120.385 119.950 0.110 0.000 2.399 419 F HA 0.332 4.859 4.527 0.000 0.000 0.342 419 F C 0.302 176.236 175.800 0.224 0.000 1.106 419 F CA -0.580 57.487 58.000 0.111 0.000 1.196 419 F CB 0.622 39.631 39.000 0.014 0.000 1.163 419 F HN -0.143 nan 8.300 nan 0.000 0.547 420 F N 1.865 121.959 119.950 0.240 0.000 2.565 420 F HA 0.375 4.902 4.527 0.000 0.000 0.313 420 F C -0.398 175.520 175.800 0.196 0.000 1.091 420 F CA -0.925 57.192 58.000 0.195 0.000 0.915 420 F CB 1.349 40.428 39.000 0.131 0.000 1.208 420 F HN 0.468 nan 8.300 nan 0.000 0.453 421 E N 5.305 125.390 120.200 -0.191 0.000 2.360 421 E HA 0.172 4.522 4.350 0.000 0.000 0.269 421 E C -2.426 174.263 176.600 0.148 0.000 1.022 421 E CA -1.655 54.744 56.400 -0.001 0.000 0.887 421 E CB 0.226 29.845 29.700 -0.134 0.000 0.990 421 E HN 0.252 nan 8.360 nan 0.000 0.426 422 P HA -0.035 nan 4.420 nan 0.000 0.261 422 P C -1.038 176.331 177.300 0.116 0.000 1.203 422 P CA 0.541 63.732 63.100 0.152 0.000 0.767 422 P CB 0.494 32.099 31.700 -0.158 0.000 0.785 423 T N 4.620 119.310 114.554 0.226 0.000 2.859 423 T HA 0.572 4.922 4.350 0.000 0.000 0.281 423 T C -0.361 174.354 174.700 0.026 0.000 1.005 423 T CA -0.502 61.674 62.100 0.126 0.000 1.025 423 T CB 0.736 69.742 68.868 0.230 0.000 0.977 423 T HN 0.235 nan 8.240 nan 0.000 0.458 424 L N 3.885 125.064 121.223 -0.073 0.000 2.504 424 L HA 0.512 4.852 4.340 0.000 0.000 0.265 424 L C -1.581 175.227 176.870 -0.104 0.000 0.975 424 L CA -0.708 54.022 54.840 -0.183 0.000 0.864 424 L CB 0.637 42.467 42.059 -0.383 0.000 1.212 424 L HN 0.526 nan 8.230 nan 0.000 0.416 425 L N 4.373 125.565 121.223 -0.050 0.000 2.317 425 L HA 0.606 4.946 4.340 0.000 0.000 0.281 425 L C 0.200 177.083 176.870 0.020 0.000 1.024 425 L CA -0.748 54.089 54.840 -0.006 0.000 0.810 425 L CB 1.600 43.671 42.059 0.020 0.000 1.240 425 L HN 0.650 nan 8.230 nan 0.000 0.427 426 C N 0.526 119.853 119.300 0.045 0.000 2.656 426 C HA 0.551 5.011 4.460 0.000 0.000 0.404 426 C C 0.870 175.926 174.990 0.110 0.000 1.423 426 C CA -0.586 58.498 59.018 0.109 0.000 1.784 426 C CB 1.505 29.337 27.740 0.152 0.000 2.093 426 C HN 0.981 nan 8.230 nan 0.000 0.492 427 N N -0.785 118.003 118.700 0.146 0.000 2.753 427 N HA -0.139 4.601 4.740 0.000 0.000 0.251 427 N C -0.211 175.350 175.510 0.085 0.000 1.097 427 N CA 1.011 54.117 53.050 0.093 0.000 0.786 427 N CB -1.433 37.087 38.487 0.055 0.000 1.137 427 N HN 0.723 nan 8.380 nan 0.000 0.566 428 V N 0.403 120.381 119.914 0.105 0.000 2.924 428 V HA 0.384 4.504 4.120 0.000 0.000 0.305 428 V C 1.171 177.320 176.094 0.092 0.000 1.073 428 V CA 0.262 62.615 62.300 0.088 0.000 1.098 428 V CB 1.759 33.641 31.823 0.098 0.000 1.000 428 V HN 0.320 nan 8.190 nan 0.000 0.484 429 T N 1.308 115.904 114.554 0.071 0.000 2.907 429 T HA 0.274 4.624 4.350 0.000 0.000 0.292 429 T C 0.575 175.313 174.700 0.063 0.000 1.043 429 T CA -0.328 61.813 62.100 0.069 0.000 1.003 429 T CB 1.823 70.723 68.868 0.054 0.000 1.084 429 T HN 0.789 nan 8.240 nan 0.000 0.483 430 Q N 1.187 121.025 119.800 0.065 0.000 2.047 430 Q HA -0.226 4.114 4.340 0.000 0.000 0.211 430 Q C 1.548 177.578 176.000 0.050 0.000 1.005 430 Q CA 2.854 58.692 55.803 0.057 0.000 0.866 430 Q CB -0.250 28.518 28.738 0.050 0.000 0.938 430 Q HN 0.900 nan 8.270 nan 0.000 0.414 431 D N -0.439 119.988 120.400 0.045 0.000 2.393 431 D HA -0.209 4.431 4.640 0.000 0.000 0.220 431 D C 1.138 177.466 176.300 0.046 0.000 0.974 431 D CA 1.026 55.052 54.000 0.043 0.000 0.931 431 D CB -0.284 40.538 40.800 0.038 0.000 0.889 431 D HN 0.476 nan 8.370 nan 0.000 0.512 432 M N -0.085 119.537 119.600 0.037 0.000 2.505 432 M HA 0.206 4.686 4.480 0.000 0.000 0.230 432 M C 1.220 177.514 176.300 -0.009 0.000 1.153 432 M CA 0.128 55.435 55.300 0.012 0.000 0.997 432 M CB 0.365 32.963 32.600 -0.004 0.000 1.606 432 M HN -0.063 nan 8.290 nan 0.000 0.481 433 L N -1.023 120.230 121.223 0.050 0.000 2.693 433 L HA 0.223 4.563 4.340 0.000 0.000 0.235 433 L C 0.321 177.309 176.870 0.198 0.000 1.127 433 L CA -0.506 54.384 54.840 0.083 0.000 0.914 433 L CB 0.183 42.284 42.059 0.071 0.000 1.193 433 L HN 0.235 nan 8.230 nan 0.000 0.502 434 C N 1.190 120.603 119.300 0.189 0.000 2.633 434 C HA 0.144 4.604 4.460 0.000 0.000 0.415 434 C C 1.748 176.810 174.990 0.120 0.000 1.393 434 C CA 0.507 59.609 59.018 0.141 0.000 1.700 434 C CB -0.281 27.513 27.740 0.089 0.000 2.541 434 C HN 0.698 nan 8.230 nan 0.000 0.603 435 T N 0.791 115.329 114.554 -0.026 0.000 6.974 435 T HA -0.236 4.114 4.350 0.000 0.000 0.287 435 T C 0.306 174.795 174.700 -0.351 0.000 2.146 435 T CA 2.022 64.004 62.100 -0.197 0.000 3.451 435 T CB -1.530 67.176 68.868 -0.270 0.000 1.630 435 T HN 0.930 nan 8.240 nan 0.000 1.173 436 H N 0.020 119.060 119.070 -0.051 0.000 2.542 436 H HA 0.374 4.930 4.556 0.000 0.000 0.283 436 H C 1.531 176.789 175.328 -0.116 0.000 1.059 436 H CA 0.122 56.119 56.048 -0.085 0.000 1.162 436 H CB 0.250 29.979 29.762 -0.056 0.000 1.539 436 H HN 0.361 nan 8.280 nan 0.000 0.543 437 E N 0.881 121.075 120.200 -0.011 0.000 2.401 437 E HA -0.115 4.235 4.350 0.000 0.000 0.199 437 E C 0.589 177.104 176.600 -0.141 0.000 1.023 437 E CA 0.904 57.291 56.400 -0.023 0.000 0.859 437 E CB 0.132 29.836 29.700 0.007 0.000 0.780 437 E HN 0.581 nan 8.360 nan 0.000 0.523 438 E N -0.220 119.814 120.200 -0.276 0.000 2.812 438 E HA 0.119 4.469 4.350 0.000 0.000 0.211 438 E C -0.550 175.566 176.600 -0.807 0.000 0.986 438 E CA -0.036 56.026 56.400 -0.563 0.000 1.119 438 E CB 1.082 30.643 29.700 -0.231 0.000 1.046 438 E HN -0.079 nan 8.360 nan 0.000 0.474 439 T N 1.563 115.754 114.554 -0.606 0.000 2.832 439 T HA 0.318 4.668 4.350 0.000 0.000 0.313 439 T C -0.683 173.808 174.700 -0.348 0.000 1.035 439 T CA -0.315 61.567 62.100 -0.365 0.000 0.950 439 T CB -0.183 68.644 68.868 -0.067 0.000 0.984 439 T HN -0.048 nan 8.240 nan 0.000 0.486 440 F N 2.019 122.007 119.950 0.063 0.000 2.421 440 F HA 0.779 5.306 4.527 0.000 0.000 0.337 440 F C 0.972 176.792 175.800 0.034 0.000 1.105 440 F CA -0.851 57.186 58.000 0.061 0.000 1.049 440 F CB 1.760 40.821 39.000 0.101 0.000 1.139 440 F HN 0.662 nan 8.300 nan 0.000 0.479 441 G N 2.115 111.039 108.800 0.207 0.000 2.466 441 G HA2 0.380 4.340 3.960 0.000 0.000 0.291 441 G HA3 0.380 4.340 3.960 0.000 0.000 0.291 441 G C -3.158 171.801 174.900 0.098 0.000 1.460 441 G CA -1.080 44.079 45.100 0.098 0.000 0.791 441 G HN 0.257 nan 8.290 nan 0.000 0.505 442 P HA 0.246 nan 4.420 nan 0.000 0.232 442 P C -0.617 176.841 177.300 0.264 0.000 1.738 442 P CA 0.042 63.307 63.100 0.275 0.000 0.948 442 P CB 0.110 32.095 31.700 0.474 0.000 1.943 443 L N 0.962 122.239 121.223 0.091 0.000 2.362 443 L HA 0.747 5.087 4.340 0.000 0.000 0.275 443 L C -0.913 175.982 176.870 0.042 0.000 0.998 443 L CA -0.961 53.931 54.840 0.086 0.000 0.820 443 L CB 2.004 44.091 42.059 0.046 0.000 1.270 443 L HN 0.071 nan 8.230 nan 0.000 0.415 444 A N 6.179 129.011 122.820 0.020 0.000 2.586 444 A HA 0.784 5.105 4.320 0.000 0.000 0.320 444 A C -2.734 174.862 177.584 0.020 0.000 1.281 444 A CA -1.237 50.805 52.037 0.008 0.000 0.775 444 A CB 0.308 19.147 19.000 -0.269 0.000 1.122 444 A HN 0.561 nan 8.150 nan 0.000 0.470 445 P HA 0.318 nan 4.420 nan 0.000 0.287 445 P C -0.485 176.954 177.300 0.231 0.000 1.294 445 P CA -0.070 63.114 63.100 0.140 0.000 0.776 445 P CB 1.530 33.304 31.700 0.123 0.000 0.889 446 V N 6.270 126.290 119.914 0.176 0.000 2.364 446 V HA 0.308 4.428 4.120 0.000 0.000 0.272 446 V C 0.418 176.663 176.094 0.252 0.000 1.036 446 V CA -0.269 62.176 62.300 0.242 0.000 0.880 446 V CB 0.682 32.604 31.823 0.164 0.000 0.991 446 V HN 0.427 nan 8.190 nan 0.000 0.460 447 I N 5.266 126.002 120.570 0.276 0.000 2.330 447 I HA 0.398 4.568 4.170 0.000 0.000 0.289 447 I C 0.302 176.602 176.117 0.306 0.000 1.001 447 I CA -0.502 60.948 61.300 0.251 0.000 1.193 447 I CB 1.376 39.498 38.000 0.204 0.000 1.345 447 I HN 0.552 nan 8.210 nan 0.000 0.461 448 K N 7.226 127.801 120.400 0.293 0.000 2.237 448 K HA 0.441 4.761 4.320 0.000 0.000 0.270 448 K C -1.157 175.574 176.600 0.220 0.000 1.015 448 K CA -0.124 56.318 56.287 0.258 0.000 0.949 448 K CB 0.852 33.398 32.500 0.076 0.000 0.976 448 K HN 0.505 nan 8.250 nan 0.000 0.472 449 F N 0.665 120.662 119.950 0.078 0.000 2.626 449 F HA 0.400 4.927 4.527 0.000 0.000 0.311 449 F C -0.409 175.413 175.800 0.036 0.000 1.088 449 F CA -0.985 57.038 58.000 0.038 0.000 0.949 449 F CB 1.196 40.202 39.000 0.010 0.000 1.322 449 F HN 0.443 nan 8.300 nan 0.000 0.461 450 D N 0.110 120.652 120.400 0.237 0.000 2.468 450 D HA 0.110 4.750 4.640 0.000 0.000 0.243 450 D C 0.682 177.135 176.300 0.256 0.000 0.994 450 D CA 1.982 56.054 54.000 0.120 0.000 0.932 450 D CB 0.089 40.949 40.800 0.100 0.000 1.078 450 D HN 0.730 nan 8.370 nan 0.000 0.473 451 T N -2.069 112.704 114.554 0.365 0.000 2.950 451 T HA 0.347 4.697 4.350 0.000 0.000 0.288 451 T C 0.937 175.844 174.700 0.344 0.000 1.035 451 T CA -0.756 61.533 62.100 0.316 0.000 1.028 451 T CB 2.678 71.645 68.868 0.165 0.000 1.109 451 T HN -0.043 nan 8.240 nan 0.000 0.514 452 E N 0.393 120.763 120.200 0.284 0.000 2.051 452 E HA -0.251 4.100 4.350 0.000 0.000 0.192 452 E C 1.814 178.438 176.600 0.039 0.000 0.991 452 E CA 1.567 58.101 56.400 0.223 0.000 0.799 452 E CB -0.114 29.667 29.700 0.135 0.000 0.748 452 E HN 0.884 nan 8.360 nan 0.000 0.449 453 E N 0.537 120.757 120.200 0.033 0.000 2.130 453 E HA -0.293 4.057 4.350 0.000 0.000 0.196 453 E C 2.040 178.623 176.600 -0.028 0.000 0.998 453 E CA 1.592 57.990 56.400 -0.004 0.000 0.806 453 E CB -0.094 29.613 29.700 0.011 0.000 0.738 453 E HN 0.367 nan 8.360 nan 0.000 0.459 454 E N -0.208 119.986 120.200 -0.010 0.000 2.047 454 E HA -0.198 4.152 4.350 0.000 0.000 0.191 454 E C 1.994 178.501 176.600 -0.155 0.000 0.987 454 E CA 1.012 57.396 56.400 -0.026 0.000 0.799 454 E CB -0.185 29.560 29.700 0.075 0.000 0.752 454 E HN 0.353 nan 8.360 nan 0.000 0.449 455 A N 1.151 123.738 122.820 -0.389 0.000 1.877 455 A HA -0.171 4.149 4.320 0.000 0.000 0.216 455 A C 2.179 179.564 177.584 -0.331 0.000 1.186 455 A CA 1.414 53.047 52.037 -0.673 0.000 0.620 455 A CB -0.662 17.520 19.000 -1.363 0.000 0.822 455 A HN 0.341 nan 8.150 nan 0.000 0.443 456 I N -0.322 120.123 120.570 -0.210 0.000 2.226 456 I HA -0.276 3.894 4.170 0.000 0.000 0.245 456 I C 2.983 179.042 176.117 -0.098 0.000 1.100 456 I CA 1.029 62.251 61.300 -0.130 0.000 1.374 456 I CB -0.369 37.574 38.000 -0.095 0.000 1.057 456 I HN 0.366 nan 8.210 nan 0.000 0.413 457 A N 1.040 123.810 122.820 -0.083 0.000 1.902 457 A HA -0.180 4.140 4.320 0.000 0.000 0.217 457 A C 2.308 179.863 177.584 -0.048 0.000 1.181 457 A CA 1.543 53.549 52.037 -0.052 0.000 0.623 457 A CB -0.780 18.199 19.000 -0.035 0.000 0.818 457 A HN 0.382 nan 8.150 nan 0.000 0.443 458 I N -0.496 120.035 120.570 -0.066 0.000 2.202 458 I HA -0.247 3.923 4.170 0.000 0.000 0.242 458 I C 3.000 179.092 176.117 -0.042 0.000 1.091 458 I CA 1.003 62.276 61.300 -0.044 0.000 1.368 458 I CB -0.404 37.568 38.000 -0.048 0.000 1.058 458 I HN 0.367 nan 8.210 nan 0.000 0.410 459 A N 0.914 123.691 122.820 -0.072 0.000 1.902 459 A HA -0.195 4.125 4.320 0.000 0.000 0.217 459 A C 1.910 179.472 177.584 -0.036 0.000 1.181 459 A CA 1.728 53.732 52.037 -0.055 0.000 0.623 459 A CB -0.631 18.320 19.000 -0.082 0.000 0.818 459 A HN 0.434 nan 8.150 nan 0.000 0.443 460 N N 0.229 118.904 118.700 -0.042 0.000 2.521 460 N HA 0.101 4.841 4.740 0.000 0.000 0.188 460 N C 1.608 177.107 175.510 -0.018 0.000 1.146 460 N CA 0.772 53.803 53.050 -0.031 0.000 0.893 460 N CB -0.267 38.198 38.487 -0.036 0.000 0.975 460 N HN 0.501 nan 8.380 nan 0.000 0.451 461 A N 1.919 124.731 122.820 -0.014 0.000 1.885 461 A HA -0.092 4.228 4.320 0.000 0.000 0.215 461 A C 1.331 178.916 177.584 0.003 0.000 1.255 461 A CA 1.566 53.601 52.037 -0.003 0.000 0.692 461 A CB -1.300 17.703 19.000 0.005 0.000 0.842 461 A HN 0.356 nan 8.150 nan 0.000 0.465 462 A N -0.819 122.006 122.820 0.009 0.000 2.577 462 A HA 0.166 4.486 4.320 0.000 0.000 0.233 462 A C 0.547 178.135 177.584 0.008 0.000 1.076 462 A CA 0.895 52.940 52.037 0.013 0.000 0.767 462 A CB -0.239 18.775 19.000 0.023 0.000 1.017 462 A HN 0.562 nan 8.150 nan 0.000 0.511 463 D N -0.239 120.167 120.400 0.010 0.000 2.413 463 D HA 0.275 4.915 4.640 0.000 0.000 0.237 463 D C 0.020 176.326 176.300 0.009 0.000 1.171 463 D CA 0.181 54.184 54.000 0.006 0.000 0.839 463 D CB -0.036 40.768 40.800 0.007 0.000 0.950 463 D HN 0.269 nan 8.370 nan 0.000 0.499 464 V N -0.823 119.099 119.914 0.013 0.000 3.211 464 V HA 0.857 4.977 4.120 0.000 0.000 0.319 464 V C 0.351 176.448 176.094 0.005 0.000 1.096 464 V CA -0.087 62.224 62.300 0.018 0.000 1.029 464 V CB 1.813 33.656 31.823 0.034 0.000 1.137 464 V HN 0.219 nan 8.190 nan 0.000 0.453 465 G N 3.083 111.885 108.800 0.003 0.000 3.561 465 G HA2 0.260 4.220 3.960 0.000 0.000 0.248 465 G HA3 0.260 4.220 3.960 0.000 0.000 0.248 465 G C -0.914 173.966 174.900 -0.034 0.000 3.909 465 G CA 0.340 45.428 45.100 -0.020 0.000 0.463 465 G HN 0.713 nan 8.290 nan 0.000 0.270 466 L N 1.348 122.552 121.223 -0.032 0.000 2.864 466 L HA 0.950 5.290 4.340 0.000 0.000 0.177 466 L C 1.264 178.061 176.870 -0.122 0.000 1.341 466 L CA 1.332 56.140 54.840 -0.053 0.000 0.892 466 L CB -0.110 41.946 42.059 -0.004 0.000 1.290 466 L HN 0.646 nan 8.230 nan 0.000 0.545 467 A N -1.283 121.470 122.820 -0.112 0.000 2.330 467 A HA 0.779 5.099 4.320 0.000 0.000 0.329 467 A C -0.451 176.979 177.584 -0.258 0.000 1.135 467 A CA 0.037 51.925 52.037 -0.247 0.000 0.817 467 A CB 0.937 19.819 19.000 -0.196 0.000 1.269 467 A HN 0.553 nan 8.150 nan 0.000 0.469 468 G N -0.432 108.060 108.800 -0.513 0.000 2.753 468 G HA2 0.590 4.550 3.960 0.000 0.000 0.297 468 G HA3 0.590 4.550 3.960 0.000 0.000 0.297 468 G C -1.760 172.799 174.900 -0.568 0.000 1.430 468 G CA -0.321 44.577 45.100 -0.336 0.000 1.040 468 G HN 0.532 nan 8.290 nan 0.000 0.530 469 Y N 0.274 120.537 120.300 -0.061 0.000 2.536 469 Y HA 0.810 5.360 4.550 0.000 0.000 0.347 469 Y C -0.215 175.542 175.900 -0.238 0.000 1.000 469 Y CA -1.250 56.728 58.100 -0.204 0.000 1.051 469 Y CB 2.621 40.950 38.460 -0.219 0.000 1.259 469 Y HN 0.767 nan 8.280 nan 0.000 0.468 470 F N -0.512 119.283 119.950 -0.258 0.000 2.688 470 F HA 0.709 5.236 4.527 0.000 0.000 0.308 470 F C -2.603 173.116 175.800 -0.135 0.000 1.117 470 F CA -1.710 56.178 58.000 -0.187 0.000 0.976 470 F CB 1.047 40.078 39.000 0.050 0.000 1.291 470 F HN 0.335 nan 8.300 nan 0.000 0.439 471 Y N 1.749 122.098 120.300 0.082 0.000 2.364 471 Y HA 0.731 5.281 4.550 0.000 0.000 0.340 471 Y C 0.110 176.215 175.900 0.342 0.000 0.975 471 Y CA -0.575 57.563 58.100 0.064 0.000 1.089 471 Y CB 2.081 40.543 38.460 0.003 0.000 1.192 471 Y HN 0.973 nan 8.280 nan 0.000 0.454 472 S N 1.460 117.345 115.700 0.307 0.000 2.587 472 S HA 0.361 4.831 4.470 0.000 0.000 0.269 472 S C -0.858 173.817 174.600 0.125 0.000 1.154 472 S CA -0.646 57.713 58.200 0.266 0.000 0.824 472 S CB 1.550 64.892 63.200 0.235 0.000 1.118 472 S HN 0.623 nan 8.310 nan 0.000 0.462 473 Q N 1.300 121.159 119.800 0.098 0.000 2.149 473 Q HA 0.250 4.590 4.340 0.000 0.000 0.221 473 Q C -1.013 175.011 176.000 0.041 0.000 0.807 473 Q CA -0.100 55.740 55.803 0.061 0.000 1.000 473 Q CB 0.673 29.453 28.738 0.070 0.000 1.157 473 Q HN 0.680 nan 8.270 nan 0.000 0.487 474 D N 1.449 121.866 120.400 0.027 0.000 2.380 474 D HA 0.153 4.793 4.640 0.000 0.000 0.230 474 D C -1.842 174.471 176.300 0.022 0.000 1.154 474 D CA -1.912 52.094 54.000 0.010 0.000 0.859 474 D CB 1.896 42.678 40.800 -0.029 0.000 1.045 474 D HN -0.125 nan 8.370 nan 0.000 0.495 475 P HA -0.202 nan 4.420 nan 0.000 0.216 475 P C 1.012 178.414 177.300 0.169 0.000 1.157 475 P CA 1.847 65.008 63.100 0.100 0.000 0.880 475 P CB 0.281 32.040 31.700 0.098 0.000 0.791 476 A N -0.511 122.375 122.820 0.110 0.000 1.873 476 A HA -0.267 4.053 4.320 0.000 0.000 0.215 476 A C 2.408 180.035 177.584 0.071 0.000 1.186 476 A CA 1.844 53.946 52.037 0.108 0.000 0.616 476 A CB -1.503 17.517 19.000 0.033 0.000 0.823 476 A HN 0.220 nan 8.150 nan 0.000 0.442 477 Q N -0.288 119.495 119.800 -0.029 0.000 2.124 477 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 477 Q C 1.900 177.791 176.000 -0.181 0.000 0.977 477 Q CA 1.615 57.317 55.803 -0.167 0.000 0.850 477 Q CB -0.286 28.275 28.738 -0.295 0.000 0.901 477 Q HN 0.719 nan 8.270 nan 0.000 0.429 478 I N -0.588 119.961 120.570 -0.036 0.000 2.208 478 I HA -0.287 3.883 4.170 0.000 0.000 0.245 478 I C 1.647 177.752 176.117 -0.021 0.000 1.097 478 I CA 1.361 62.698 61.300 0.062 0.000 1.363 478 I CB -0.350 37.652 38.000 0.003 0.000 1.051 478 I HN 0.386 nan 8.210 nan 0.000 0.413 479 W N 0.995 122.285 121.300 -0.016 0.000 2.407 479 W HA -0.068 4.592 4.660 0.000 0.000 0.305 479 W C 2.862 179.337 176.519 -0.075 0.000 1.196 479 W CA 0.732 58.060 57.345 -0.028 0.000 1.311 479 W CB -0.347 29.092 29.460 -0.035 0.000 1.135 479 W HN -0.093 nan 8.180 nan 0.000 0.514 480 R N -0.104 120.462 120.500 0.109 0.000 2.094 480 R HA -0.196 4.144 4.340 0.000 0.000 0.239 480 R C 1.870 178.105 176.300 -0.109 0.000 1.137 480 R CA 2.135 58.227 56.100 -0.013 0.000 0.943 480 R CB -1.242 29.013 30.300 -0.074 0.000 0.850 480 R HN 0.127 nan 8.270 nan 0.000 0.433 481 V N 0.827 120.577 119.914 -0.274 0.000 2.270 481 V HA -0.230 3.891 4.120 0.000 0.000 0.245 481 V C 2.486 178.431 176.094 -0.248 0.000 1.043 481 V CA 1.917 63.965 62.300 -0.420 0.000 1.014 481 V CB -0.851 30.360 31.823 -1.019 0.000 0.645 481 V HN 0.434 nan 8.190 nan 0.000 0.447 482 A N -0.259 122.493 122.820 -0.114 0.000 1.948 482 A HA -0.291 4.030 4.320 0.000 0.000 0.220 482 A C 2.134 179.711 177.584 -0.011 0.000 1.177 482 A CA 2.260 54.327 52.037 0.049 0.000 0.636 482 A CB -0.459 18.544 19.000 0.004 0.000 0.815 482 A HN 0.702 nan 8.150 nan 0.000 0.449 483 E N -0.988 119.217 120.200 0.009 0.000 2.250 483 E HA -0.089 4.261 4.350 0.000 0.000 0.192 483 E C 2.053 178.646 176.600 -0.011 0.000 0.986 483 E CA 0.818 57.234 56.400 0.028 0.000 0.849 483 E CB -0.081 29.674 29.700 0.091 0.000 0.797 483 E HN 0.758 nan 8.360 nan 0.000 0.482 484 Q N 0.179 119.956 119.800 -0.039 0.000 2.398 484 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 484 Q C 0.020 175.984 176.000 -0.059 0.000 0.932 484 Q CA -0.027 55.746 55.803 -0.050 0.000 0.916 484 Q CB 0.368 29.069 28.738 -0.062 0.000 1.024 484 Q HN 0.083 nan 8.270 nan 0.000 0.504 485 L N 2.428 123.610 121.223 -0.069 0.000 2.565 485 L HA 0.008 4.348 4.340 0.000 0.000 0.275 485 L C -0.041 176.794 176.870 -0.059 0.000 1.137 485 L CA 0.724 55.524 54.840 -0.067 0.000 0.915 485 L CB 0.175 42.198 42.059 -0.060 0.000 1.232 485 L HN 0.055 nan 8.230 nan 0.000 0.473 486 E N 2.654 122.823 120.200 -0.052 0.000 2.053 486 E HA 0.188 4.538 4.350 0.000 0.000 0.297 486 E C -0.553 176.014 176.600 -0.054 0.000 1.173 486 E CA 0.083 56.455 56.400 -0.047 0.000 1.219 486 E CB 0.263 29.941 29.700 -0.037 0.000 1.103 486 E HN 0.380 nan 8.360 nan 0.000 0.476 487 V N 0.473 120.343 119.914 -0.072 0.000 3.159 487 V HA 0.502 4.622 4.120 0.000 0.000 0.308 487 V C 0.973 177.000 176.094 -0.113 0.000 1.190 487 V CA -0.297 61.949 62.300 -0.091 0.000 1.037 487 V CB 2.137 33.892 31.823 -0.112 0.000 1.060 487 V HN 0.484 nan 8.190 nan 0.000 0.437 488 G N 2.294 111.015 108.800 -0.132 0.000 2.551 488 G HA2 0.180 4.140 3.960 0.000 0.000 0.216 488 G HA3 0.180 4.140 3.960 0.000 0.000 0.216 488 G C 0.208 174.973 174.900 -0.224 0.000 1.137 488 G CA 0.247 45.255 45.100 -0.154 0.000 0.798 488 G HN 0.501 nan 8.290 nan 0.000 0.536 489 M N 0.358 119.790 119.600 -0.280 0.000 2.378 489 M HA 0.493 4.973 4.480 0.000 0.000 0.289 489 M C -1.746 174.328 176.300 -0.377 0.000 1.136 489 M CA -0.589 54.489 55.300 -0.371 0.000 0.917 489 M CB 3.388 35.655 32.600 -0.554 0.000 1.669 489 M HN -0.260 nan 8.290 nan 0.000 0.461 490 V N 1.234 120.941 119.914 -0.345 0.000 2.531 490 V HA 0.796 4.916 4.120 0.000 0.000 0.301 490 V C 0.101 175.964 176.094 -0.385 0.000 1.034 490 V CA -0.734 61.362 62.300 -0.340 0.000 0.865 490 V CB 1.970 33.686 31.823 -0.178 0.000 0.995 490 V HN 1.007 nan 8.190 nan 0.000 0.424 491 G N 2.831 111.346 108.800 -0.475 0.000 2.335 491 G HA2 0.569 4.530 3.960 0.000 0.000 0.316 491 G HA3 0.569 4.530 3.960 0.000 0.000 0.316 491 G C -0.906 173.658 174.900 -0.560 0.000 1.129 491 G CA -0.408 44.480 45.100 -0.354 0.000 0.899 491 G HN 0.551 nan 8.290 nan 0.000 0.448 492 V N 4.079 123.613 119.914 -0.632 0.000 2.311 492 V HA 0.242 4.362 4.120 0.000 0.000 0.275 492 V C 0.258 175.870 176.094 -0.805 0.000 1.022 492 V CA -0.832 60.896 62.300 -0.953 0.000 0.830 492 V CB 0.804 32.174 31.823 -0.755 0.000 1.012 492 V HN 0.903 nan 8.190 nan 0.000 0.452 493 N N 2.808 120.807 118.700 -1.170 0.000 2.741 493 N HA -0.186 4.554 4.740 0.000 0.000 0.250 493 N C -0.173 174.785 175.510 -0.920 0.000 1.115 493 N CA 1.357 53.545 53.050 -1.438 0.000 0.724 493 N CB -0.470 37.645 38.487 -0.618 0.000 1.090 493 N HN 0.924 nan 8.380 nan 0.000 0.558 494 E N -1.444 118.366 120.200 -0.651 0.000 2.321 494 E HA 0.630 4.980 4.350 0.000 0.000 0.278 494 E C 0.709 177.407 176.600 0.163 0.000 0.902 494 E CA -0.127 56.220 56.400 -0.088 0.000 0.758 494 E CB 1.053 30.698 29.700 -0.092 0.000 1.213 494 E HN 0.014 nan 8.360 nan 0.000 0.426 495 G N 3.183 112.145 108.800 0.270 0.000 3.020 495 G HA2 0.220 4.180 3.960 0.000 0.000 0.217 495 G HA3 0.220 4.180 3.960 0.000 0.000 0.217 495 G C -0.178 174.781 174.900 0.099 0.000 1.144 495 G CA -0.055 45.160 45.100 0.192 0.000 0.760 495 G HN 0.351 nan 8.290 nan 0.000 0.548 496 L N 1.640 122.948 121.223 0.143 0.000 2.342 496 L HA 0.456 4.796 4.340 0.000 0.000 0.276 496 L C 0.483 177.428 176.870 0.125 0.000 0.997 496 L CA -0.633 54.279 54.840 0.120 0.000 0.838 496 L CB 1.878 43.972 42.059 0.059 0.000 1.224 496 L HN 0.224 nan 8.230 nan 0.000 0.416 497 I N -1.921 118.755 120.570 0.177 0.000 4.025 497 I HA 0.264 4.434 4.170 0.000 0.000 0.336 497 I C 0.609 176.866 176.117 0.233 0.000 1.390 497 I CA -0.138 61.244 61.300 0.136 0.000 1.099 497 I CB 0.862 38.895 38.000 0.055 0.000 1.049 497 I HN 0.345 nan 8.210 nan 0.000 0.394 498 S N 1.666 117.473 115.700 0.178 0.000 2.558 498 S HA 0.261 4.731 4.470 0.000 0.000 0.291 498 S C 0.206 174.846 174.600 0.066 0.000 1.306 498 S CA 0.259 58.487 58.200 0.047 0.000 1.056 498 S CB 0.450 63.340 63.200 -0.517 0.000 0.836 498 S HN 0.592 nan 8.310 nan 0.000 0.504 499 S N 0.922 116.726 115.700 0.174 0.000 2.596 499 S HA 0.162 4.632 4.470 0.000 0.000 0.305 499 S C 0.348 174.866 174.600 -0.136 0.000 1.086 499 S CA -0.356 57.887 58.200 0.072 0.000 0.909 499 S CB 0.599 63.814 63.200 0.024 0.000 1.106 499 S HN 0.808 nan 8.310 nan 0.000 0.450 500 V N 2.295 121.908 119.914 -0.502 0.000 3.217 500 V HA 0.193 4.313 4.120 0.000 0.000 0.264 500 V C 1.601 177.048 176.094 -1.078 0.000 1.135 500 V CA 1.596 63.296 62.300 -1.000 0.000 1.142 500 V CB -0.485 30.474 31.823 -1.439 0.000 0.754 500 V HN 0.859 nan 8.190 nan 0.000 0.484 501 E N -0.326 119.305 120.200 -0.949 0.000 2.474 501 E HA 0.144 4.494 4.350 0.000 0.000 0.195 501 E C 0.367 176.699 176.600 -0.447 0.000 1.039 501 E CA 0.023 55.723 56.400 -1.166 0.000 0.881 501 E CB -0.258 28.854 29.700 -0.981 0.000 0.970 501 E HN 0.652 nan 8.360 nan 0.000 0.486 502 C N 2.822 122.009 119.300 -0.188 0.000 2.493 502 C HA 0.483 4.943 4.460 0.000 0.000 0.326 502 C C -2.405 172.707 174.990 0.202 0.000 1.200 502 C CA -1.707 57.336 59.018 0.041 0.000 1.739 502 C CB 1.953 29.738 27.740 0.074 0.000 2.300 502 C HN 0.166 nan 8.230 nan 0.000 0.500 503 P HA 0.194 nan 4.420 nan 0.000 0.275 503 P C -1.109 176.299 177.300 0.179 0.000 1.276 503 P CA 0.308 63.535 63.100 0.212 0.000 0.782 503 P CB 0.161 31.915 31.700 0.090 0.000 0.851 504 F N 3.296 123.274 119.950 0.048 0.000 2.404 504 F HA 0.695 5.223 4.527 0.000 0.000 0.339 504 F C 1.282 177.081 175.800 -0.001 0.000 1.105 504 F CA 0.762 58.773 58.000 0.019 0.000 1.087 504 F CB 1.818 40.844 39.000 0.044 0.000 1.143 504 F HN 0.587 nan 8.300 nan 0.000 0.491 505 G N 0.960 109.774 108.800 0.022 0.000 2.317 505 G HA2 0.499 4.459 3.960 0.000 0.000 0.293 505 G HA3 0.499 4.459 3.960 0.000 0.000 0.293 505 G C -1.381 173.488 174.900 -0.050 0.000 1.287 505 G CA -0.141 44.966 45.100 0.012 0.000 0.850 505 G HN 0.947 nan 8.290 nan 0.000 0.515 506 G N -1.676 107.104 108.800 -0.032 0.000 2.694 506 G HA2 0.897 4.857 3.960 0.000 0.000 0.290 506 G HA3 0.897 4.857 3.960 0.000 0.000 0.290 506 G C -0.420 174.458 174.900 -0.035 0.000 1.386 506 G CA 0.366 45.440 45.100 -0.042 0.000 0.872 506 G HN 1.852 nan 8.290 nan 0.000 0.475 507 V N -2.487 117.405 119.914 -0.037 0.000 3.193 507 V HA 0.791 4.911 4.120 0.000 0.000 0.320 507 V C 0.784 176.868 176.094 -0.017 0.000 1.112 507 V CA -0.757 61.524 62.300 -0.031 0.000 1.026 507 V CB 1.325 33.124 31.823 -0.040 0.000 1.128 507 V HN 0.995 nan 8.190 nan 0.000 0.452 508 K N -0.157 120.234 120.400 -0.016 0.000 1.931 508 K HA -0.334 3.987 4.320 0.000 0.000 0.126 508 K C 1.166 177.766 176.600 -0.001 0.000 1.372 508 K CA 2.184 58.466 56.287 -0.009 0.000 0.483 508 K CB -1.373 31.123 32.500 -0.007 0.000 0.562 508 K HN 0.932 nan 8.250 nan 0.000 0.923 509 Q N 0.748 120.551 119.800 0.006 0.000 2.466 509 Q HA 0.101 4.441 4.340 0.000 0.000 0.210 509 Q C 1.261 177.279 176.000 0.030 0.000 0.961 509 Q CA 0.325 56.139 55.803 0.017 0.000 0.953 509 Q CB 0.086 28.836 28.738 0.019 0.000 1.011 509 Q HN 0.344 nan 8.270 nan 0.000 0.516 510 S N -0.384 115.330 115.700 0.024 0.000 2.558 510 S HA 0.206 4.676 4.470 0.000 0.000 0.217 510 S C 0.440 175.061 174.600 0.035 0.000 0.975 510 S CA 0.474 58.694 58.200 0.033 0.000 0.912 510 S CB 0.530 63.741 63.200 0.019 0.000 0.776 510 S HN 0.595 nan 8.310 nan 0.000 0.526 511 G N 0.131 108.948 108.800 0.028 0.000 2.343 511 G HA2 0.363 4.323 3.960 0.000 0.000 0.289 511 G HA3 0.363 4.323 3.960 0.000 0.000 0.289 511 G C -2.370 172.539 174.900 0.016 0.000 1.295 511 G CA -0.989 44.130 45.100 0.031 0.000 0.869 511 G HN 0.159 nan 8.290 nan 0.000 0.522 512 L N 0.294 121.527 121.223 0.017 0.000 2.493 512 L HA 0.683 5.023 4.340 0.000 0.000 0.265 512 L C 0.722 177.592 176.870 -0.000 0.000 0.954 512 L CA 0.079 54.921 54.840 0.003 0.000 0.844 512 L CB 1.800 43.859 42.059 0.001 0.000 1.302 512 L HN 2.290 nan 8.230 nan 0.000 0.405 513 G N 2.283 111.079 108.800 -0.007 0.000 2.782 513 G HA2 -0.111 3.849 3.960 0.000 0.000 0.228 513 G HA3 -0.111 3.849 3.960 0.000 0.000 0.228 513 G C -1.168 173.743 174.900 0.019 0.000 1.372 513 G CA -0.802 44.298 45.100 -0.000 0.000 0.862 513 G HN 0.530 nan 8.290 nan 0.000 0.547 514 R N 0.148 120.681 120.500 0.054 0.000 2.808 514 R HA 0.611 4.951 4.340 0.000 0.000 0.272 514 R C -0.418 175.979 176.300 0.162 0.000 0.995 514 R CA -0.715 55.444 56.100 0.099 0.000 0.917 514 R CB 1.793 32.145 30.300 0.087 0.000 1.217 514 R HN 0.788 nan 8.270 nan 0.000 0.471 515 E N -0.097 120.223 120.200 0.201 0.000 2.277 515 E HA 0.621 4.971 4.350 0.000 0.000 0.266 515 E C -0.091 176.709 176.600 0.333 0.000 0.901 515 E CA -0.823 55.708 56.400 0.219 0.000 0.782 515 E CB 2.276 32.019 29.700 0.071 0.000 1.228 515 E HN 0.758 nan 8.360 nan 0.000 0.424 516 G N 1.711 110.822 108.800 0.519 0.000 2.741 516 G HA2 -0.121 3.839 3.960 0.000 0.000 0.222 516 G HA3 -0.121 3.839 3.960 0.000 0.000 0.222 516 G C 0.101 175.232 174.900 0.385 0.000 1.364 516 G CA 0.059 45.475 45.100 0.527 0.000 0.866 516 G HN 1.621 nan 8.290 nan 0.000 0.555 517 S N -1.766 113.943 115.700 0.014 0.000 3.323 517 S HA -0.260 4.210 4.470 0.000 0.000 0.637 517 S C 1.427 176.352 174.600 0.542 0.000 2.667 517 S CA 2.231 60.517 58.200 0.142 0.000 2.852 517 S CB -0.918 62.446 63.200 0.274 0.000 0.331 517 S HN 2.628 nan 8.310 nan 0.000 1.796 518 K N 0.280 120.923 120.400 0.405 0.000 2.525 518 K HA 0.085 4.405 4.320 0.000 0.000 0.192 518 K C 1.287 177.883 176.600 -0.006 0.000 1.029 518 K CA 1.316 57.713 56.287 0.183 0.000 1.029 518 K CB -0.340 32.142 32.500 -0.031 0.000 0.814 518 K HN 0.720 nan 8.250 nan 0.000 0.503 519 Y N 0.697 121.160 120.300 0.272 0.000 2.481 519 Y HA 0.244 4.794 4.550 0.000 0.000 0.258 519 Y C 2.554 178.608 175.900 0.256 0.000 1.103 519 Y CA 0.177 58.407 58.100 0.216 0.000 1.287 519 Y CB 0.119 38.673 38.460 0.157 0.000 1.108 519 Y HN 0.180 nan 8.280 nan 0.000 0.529 520 G N 0.865 109.973 108.800 0.513 0.000 2.476 520 G HA2 -0.310 3.651 3.960 0.000 0.000 0.218 520 G HA3 -0.310 3.651 3.960 0.000 0.000 0.218 520 G C 1.673 176.814 174.900 0.402 0.000 1.164 520 G CA 1.229 46.630 45.100 0.501 0.000 0.768 520 G HN 0.472 nan 8.290 nan 0.000 0.560 521 I N 0.635 121.459 120.570 0.424 0.000 2.567 521 I HA -0.112 4.058 4.170 0.000 0.000 0.257 521 I C 1.704 177.980 176.117 0.265 0.000 1.184 521 I CA 1.016 62.499 61.300 0.305 0.000 1.451 521 I CB -0.037 38.112 38.000 0.249 0.000 1.089 521 I HN 0.053 nan 8.210 nan 0.000 0.441 522 D N 0.917 121.452 120.400 0.224 0.000 2.178 522 D HA -0.181 4.459 4.640 0.000 0.000 0.201 522 D C 1.890 178.244 176.300 0.090 0.000 0.980 522 D CA 0.896 54.991 54.000 0.158 0.000 0.842 522 D CB -0.196 40.708 40.800 0.174 0.000 0.948 522 D HN 0.397 nan 8.370 nan 0.000 0.472 523 E N -0.163 120.059 120.200 0.036 0.000 2.333 523 E HA -0.144 4.206 4.350 0.000 0.000 0.198 523 E C 0.875 177.207 176.600 -0.447 0.000 1.007 523 E CA 0.601 56.866 56.400 -0.226 0.000 0.845 523 E CB -0.155 29.324 29.700 -0.368 0.000 0.766 523 E HN 0.559 nan 8.360 nan 0.000 0.507 524 Y N -0.739 119.584 120.300 0.038 0.000 2.584 524 Y HA 0.176 4.726 4.550 0.000 0.000 0.254 524 Y C 0.272 176.201 175.900 0.048 0.000 1.177 524 Y CA -0.408 57.711 58.100 0.033 0.000 1.216 524 Y CB 0.751 39.224 38.460 0.022 0.000 1.172 524 Y HN -0.125 nan 8.280 nan 0.000 0.529 525 L N 0.474 121.781 121.223 0.140 0.000 2.319 525 L HA 0.509 4.849 4.340 0.000 0.000 0.267 525 L C -0.232 176.688 176.870 0.083 0.000 1.011 525 L CA -1.402 53.509 54.840 0.118 0.000 0.818 525 L CB 1.525 43.648 42.059 0.107 0.000 1.316 525 L HN -0.049 nan 8.230 nan 0.000 0.432 526 E N 1.603 121.854 120.200 0.084 0.000 2.248 526 E HA 0.469 4.819 4.350 0.000 0.000 0.267 526 E C -1.077 175.569 176.600 0.075 0.000 0.877 526 E CA -0.596 55.848 56.400 0.072 0.000 0.759 526 E CB 2.485 32.229 29.700 0.074 0.000 1.182 526 E HN 0.388 nan 8.360 nan 0.000 0.418 527 L N 2.210 123.477 121.223 0.073 0.000 2.326 527 L HA 0.379 4.719 4.340 0.000 0.000 0.278 527 L C 0.485 177.410 176.870 0.092 0.000 1.092 527 L CA -0.259 54.630 54.840 0.081 0.000 0.810 527 L CB 0.750 42.856 42.059 0.078 0.000 1.153 527 L HN 0.187 nan 8.230 nan 0.000 0.439 528 K N 3.299 123.760 120.400 0.102 0.000 2.535 528 K HA 0.227 4.547 4.320 0.000 0.000 0.253 528 K C -1.388 175.310 176.600 0.163 0.000 0.953 528 K CA -0.679 55.672 56.287 0.107 0.000 0.863 528 K CB 1.238 33.781 32.500 0.072 0.000 1.111 528 K HN 0.387 nan 8.250 nan 0.000 0.431 529 Y N 4.460 124.779 120.300 0.031 0.000 2.365 529 Y HA 0.332 4.882 4.550 0.000 0.000 0.340 529 Y C -1.284 174.633 175.900 0.028 0.000 1.016 529 Y CA -0.655 57.464 58.100 0.031 0.000 1.196 529 Y CB 0.907 39.383 38.460 0.027 0.000 1.167 529 Y HN 0.208 nan 8.280 nan 0.000 0.509 530 V N 7.676 127.603 119.914 0.021 0.000 2.334 530 V HA 0.150 4.270 4.120 0.000 0.000 0.281 530 V C -0.386 175.604 176.094 -0.173 0.000 1.016 530 V CA -0.973 61.234 62.300 -0.156 0.000 0.832 530 V CB 0.882 32.703 31.823 -0.004 0.000 0.999 530 V HN 0.978 nan 8.190 nan 0.000 0.439 531 C N 7.072 126.114 119.300 -0.429 0.000 2.192 531 C HA 0.388 4.848 4.460 0.000 0.000 0.337 531 C C 0.161 175.138 174.990 -0.023 0.000 1.103 531 C CA -0.672 58.241 59.018 -0.176 0.000 1.581 531 C CB -1.436 26.142 27.740 -0.270 0.000 2.070 531 C HN 0.854 nan 8.230 nan 0.000 0.485 532 Y N 5.614 125.898 120.300 -0.026 0.000 2.585 532 Y HA 0.473 5.023 4.550 0.000 0.000 0.354 532 Y C 0.894 176.789 175.900 -0.007 0.000 1.024 532 Y CA 0.421 58.511 58.100 -0.016 0.000 1.321 532 Y CB 0.256 38.718 38.460 0.003 0.000 1.151 532 Y HN 0.859 nan 8.280 nan 0.000 0.525 533 G N 1.660 110.589 108.800 0.215 0.000 3.107 533 G HA2 0.459 4.419 3.960 0.000 0.000 0.232 533 G HA3 0.459 4.419 3.960 0.000 0.000 0.232 533 G C 0.456 175.452 174.900 0.160 0.000 1.339 533 G CA -0.643 44.550 45.100 0.156 0.000 1.033 533 G HN 1.060 nan 8.290 nan 0.000 0.567 534 G N -1.554 107.299 108.800 0.088 0.000 2.147 534 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 534 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 534 G C 0.217 175.166 174.900 0.081 0.000 1.005 534 G CA 0.692 45.835 45.100 0.072 0.000 0.713 534 G HN 0.551 nan 8.290 nan 0.000 0.515 535 L N 0.000 121.267 121.223 0.074 0.000 2.949 535 L HA 0.000 4.340 4.340 0.000 0.000 0.249 535 L CA 0.000 54.868 54.840 0.047 0.000 0.813 535 L CB 0.000 42.077 42.059 0.030 0.000 0.961 535 L HN 0.000 nan 8.230 nan 0.000 0.502