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 2w8o_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 SKFRNTGQTC VCSNQFLVQR DATA SEQUENCE GIHDAFVKAF AEAMKKNLRV GNGFEEGTTQ GPLINEKAVE KVEKQVNDAV DATA SEQUENCE SKGATVVTGG KRHQLGKNFF EPTLLCNVTQ DMLXXXXXTF 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 0.000 176.683 176.870 -0.312 0.000 1.165 51 L CA 0.000 54.550 54.840 -0.484 0.000 0.813 51 L CB 0.000 41.851 42.059 -0.347 0.000 0.961 52 A N -0.043 122.655 122.820 -0.202 0.000 2.275 52 A HA 0.501 4.821 4.320 0.000 0.000 0.276 52 A C 1.336 178.867 177.584 -0.088 0.000 1.232 52 A CA 1.406 53.364 52.037 -0.131 0.000 0.814 52 A CB -0.817 18.118 19.000 -0.109 0.000 1.145 52 A HN 2.031 nan 8.150 nan 0.000 0.508 53 G N -2.514 106.250 108.800 -0.060 0.000 2.296 53 G HA2 -0.086 3.874 3.960 0.000 0.000 0.188 53 G HA3 -0.086 3.874 3.960 0.000 0.000 0.188 53 G C 0.240 175.128 174.900 -0.020 0.000 1.000 53 G CA 0.159 45.237 45.100 -0.036 0.000 0.672 53 G HN 1.098 nan 8.290 nan 0.000 0.483 54 L N 1.664 122.875 121.223 -0.020 0.000 2.461 54 L HA 0.663 5.003 4.340 0.000 0.000 0.259 54 L C 1.101 177.964 176.870 -0.010 0.000 1.248 54 L CA 0.307 55.145 54.840 -0.005 0.000 0.823 54 L CB 0.876 42.934 42.059 -0.001 0.000 1.111 54 L HN 0.162 nan 8.230 nan 0.000 0.516 55 S N 0.749 116.448 115.700 -0.002 0.000 2.505 55 S HA 0.318 4.789 4.470 0.000 0.000 0.276 55 S C 1.092 175.682 174.600 -0.017 0.000 1.274 55 S CA -0.112 58.084 58.200 -0.006 0.000 1.053 55 S CB 1.161 64.364 63.200 0.004 0.000 0.919 55 S HN 0.782 nan 8.310 nan 0.000 0.490 56 A N 4.781 127.583 122.820 -0.029 0.000 2.093 56 A HA -0.099 4.221 4.320 0.000 0.000 0.222 56 A C 2.204 179.748 177.584 -0.066 0.000 1.162 56 A CA 2.103 54.111 52.037 -0.049 0.000 0.655 56 A CB -0.923 18.046 19.000 -0.051 0.000 0.805 56 A HN 1.027 nan 8.150 nan 0.000 0.461 57 A N -0.297 122.498 122.820 -0.042 0.000 1.874 57 A HA 0.094 4.414 4.320 0.000 0.000 0.214 57 A C 2.028 179.597 177.584 -0.024 0.000 1.189 57 A CA 1.202 53.215 52.037 -0.040 0.000 0.615 57 A CB -0.541 18.459 19.000 -0.000 0.000 0.830 57 A HN 0.469 nan 8.150 nan 0.000 0.443 58 L N -0.862 120.366 121.223 0.008 0.000 2.265 58 L HA -0.035 4.305 4.340 0.000 0.000 0.215 58 L C 0.821 177.719 176.870 0.048 0.000 1.117 58 L CA 0.108 54.974 54.840 0.043 0.000 0.782 58 L CB -0.560 41.527 42.059 0.047 0.000 0.914 58 L HN 0.351 nan 8.230 nan 0.000 0.441 59 L N -0.024 121.203 121.223 0.005 0.000 2.343 59 L HA 0.511 4.851 4.340 0.000 0.000 0.275 59 L C -0.191 176.645 176.870 -0.058 0.000 1.056 59 L CA 0.101 54.960 54.840 0.032 0.000 0.804 59 L CB 0.878 42.936 42.059 -0.000 0.000 1.203 59 L HN -0.034 nan 8.230 nan 0.000 0.440 60 R N 1.329 121.839 120.500 0.018 0.000 2.734 60 R HA 0.574 4.914 4.340 0.000 0.000 0.271 60 R C -0.215 176.025 176.300 -0.101 0.000 1.021 60 R CA 0.231 56.203 56.100 -0.213 0.000 0.893 60 R CB 1.647 31.677 30.300 -0.450 0.000 1.244 60 R HN 0.752 nan 8.270 nan 0.000 0.464 61 T N -4.433 110.009 114.554 -0.186 0.000 3.073 61 T HA 0.205 4.555 4.350 0.000 0.000 0.264 61 T C -0.227 174.408 174.700 -0.108 0.000 0.893 61 T CA -0.280 61.721 62.100 -0.165 0.000 0.863 61 T CB 0.565 69.371 68.868 -0.103 0.000 1.247 61 T HN 0.274 nan 8.240 nan 0.000 0.546 62 D N 3.838 124.220 120.400 -0.030 0.000 2.274 62 D HA 0.415 5.055 4.640 0.000 0.000 0.239 62 D C 0.458 176.959 176.300 0.335 0.000 1.104 62 D CA 0.024 54.101 54.000 0.129 0.000 0.840 62 D CB 1.754 42.665 40.800 0.185 0.000 1.100 62 D HN 0.496 nan 8.370 nan 0.000 0.477 63 S N 1.983 117.821 115.700 0.230 0.000 2.550 63 S HA -0.067 4.403 4.470 0.000 0.000 0.285 63 S C -0.070 174.752 174.600 0.369 0.000 1.326 63 S CA -0.247 58.105 58.200 0.253 0.000 1.037 63 S CB 0.240 63.517 63.200 0.127 0.000 0.838 63 S HN 0.346 nan 8.310 nan 0.000 0.519 64 F N 3.570 123.561 119.950 0.068 0.000 2.332 64 F HA 0.646 5.174 4.527 0.000 0.000 0.368 64 F C -0.766 174.900 175.800 -0.223 0.000 1.110 64 F CA -1.132 56.733 58.000 -0.225 0.000 1.087 64 F CB 0.746 39.444 39.000 -0.504 0.000 1.235 64 F HN 0.496 nan 8.300 nan 0.000 0.470 65 V N 5.153 124.735 119.914 -0.553 0.000 2.656 65 V HA 0.539 4.659 4.120 0.000 0.000 0.307 65 V C 0.585 176.305 176.094 -0.623 0.000 1.051 65 V CA -0.328 61.657 62.300 -0.525 0.000 0.893 65 V CB 1.520 33.194 31.823 -0.249 0.000 0.999 65 V HN 0.935 nan 8.190 nan 0.000 0.426 66 G N 3.262 111.726 108.800 -0.560 0.000 2.244 66 G HA2 -0.019 3.941 3.960 0.000 0.000 0.274 66 G HA3 -0.019 3.941 3.960 0.000 0.000 0.274 66 G C 1.175 175.810 174.900 -0.442 0.000 1.002 66 G CA 1.235 46.085 45.100 -0.417 0.000 0.740 66 G HN 2.320 nan 8.290 nan 0.000 0.516 67 G N -1.630 106.668 108.800 -0.835 0.000 2.231 67 G HA2 -0.008 3.952 3.960 0.000 0.000 0.206 67 G HA3 -0.008 3.952 3.960 0.000 0.000 0.206 67 G C 0.226 175.045 174.900 -0.134 0.000 0.996 67 G CA 0.640 45.460 45.100 -0.468 0.000 0.645 67 G HN 1.732 nan 8.290 nan 0.000 0.498 68 R N -0.859 119.460 120.500 -0.302 0.000 2.795 68 R HA 0.627 4.968 4.340 0.000 0.000 0.275 68 R C -0.538 175.681 176.300 -0.134 0.000 0.981 68 R CA -1.314 54.736 56.100 -0.083 0.000 0.917 68 R CB 1.079 31.352 30.300 -0.044 0.000 1.202 68 R HN 0.116 nan 8.270 nan 0.000 0.469 69 W N 1.928 123.421 121.300 0.321 0.000 2.158 69 W HA 0.368 5.028 4.660 0.000 0.000 0.339 69 W C -0.058 176.524 176.519 0.106 0.000 1.294 69 W CA -0.329 57.158 57.345 0.237 0.000 1.231 69 W CB 0.478 30.023 29.460 0.143 0.000 1.143 69 W HN 0.199 nan 8.180 nan 0.000 0.571 70 L N 4.739 126.144 121.223 0.303 0.000 2.541 70 L HA 0.265 4.605 4.340 0.000 0.000 0.266 70 L C -2.170 174.784 176.870 0.140 0.000 0.966 70 L CA -2.203 52.731 54.840 0.156 0.000 0.871 70 L CB 2.004 44.100 42.059 0.062 0.000 1.232 70 L HN 0.109 nan 8.230 nan 0.000 0.408 71 P HA 0.157 nan 4.420 nan 0.000 0.271 71 P C -0.576 176.755 177.300 0.052 0.000 1.216 71 P CA -0.225 62.917 63.100 0.070 0.000 0.776 71 P CB 1.609 33.340 31.700 0.050 0.000 0.881 72 A N 2.963 125.809 122.820 0.044 0.000 2.340 72 A HA 0.485 4.805 4.320 0.000 0.000 0.268 72 A C 1.721 179.326 177.584 0.034 0.000 1.100 72 A CA 0.078 52.142 52.037 0.044 0.000 0.803 72 A CB 0.079 19.118 19.000 0.064 0.000 1.043 72 A HN 0.587 nan 8.150 nan 0.000 0.488 73 A N 1.589 124.428 122.820 0.031 0.000 1.915 73 A HA 0.194 4.514 4.320 0.000 0.000 0.220 73 A C 1.308 178.908 177.584 0.027 0.000 1.198 73 A CA 2.429 54.481 52.037 0.025 0.000 0.647 73 A CB -0.614 18.399 19.000 0.021 0.000 0.825 73 A HN 2.259 nan 8.150 nan 0.000 0.456 74 A N -2.377 120.466 122.820 0.039 0.000 2.515 74 A HA 0.658 4.978 4.320 0.000 0.000 0.296 74 A C 0.042 177.663 177.584 0.062 0.000 1.094 74 A CA 0.148 52.210 52.037 0.043 0.000 0.718 74 A CB 0.838 19.866 19.000 0.046 0.000 1.307 74 A HN 0.793 nan 8.150 nan 0.000 0.408 75 T N -1.436 113.145 114.554 0.045 0.000 2.937 75 T HA 0.836 5.186 4.350 0.000 0.000 0.283 75 T C -0.493 174.272 174.700 0.108 0.000 1.012 75 T CA -0.483 61.629 62.100 0.019 0.000 0.997 75 T CB 1.100 69.920 68.868 -0.079 0.000 1.136 75 T HN 1.485 nan 8.240 nan 0.000 0.551 76 F N -1.213 118.739 119.950 0.003 0.000 2.569 76 F HA 0.757 5.284 4.527 0.001 0.000 0.312 76 F C -3.152 172.662 175.800 0.024 0.000 1.109 76 F CA -3.003 55.001 58.000 0.008 0.000 0.919 76 F CB 1.243 40.244 39.000 0.001 0.000 1.211 76 F HN 0.384 nan 8.300 nan 0.000 0.446 77 P HA 0.298 nan 4.420 nan 0.000 0.278 77 P C -1.125 176.282 177.300 0.179 0.000 1.238 77 P CA -0.293 62.855 63.100 0.080 0.000 0.794 77 P CB 2.362 34.108 31.700 0.076 0.000 0.955 78 V N 3.627 123.640 119.914 0.165 0.000 2.531 78 V HA 0.334 4.454 4.120 0.000 0.000 0.301 78 V C 0.006 176.185 176.094 0.142 0.000 1.034 78 V CA -0.416 62.035 62.300 0.251 0.000 0.865 78 V CB 1.606 33.742 31.823 0.521 0.000 0.995 78 V HN 0.531 nan 8.190 nan 0.000 0.424 79 Q N 1.728 121.584 119.800 0.094 0.000 2.375 79 Q HA 0.385 4.725 4.340 0.000 0.000 0.271 79 Q C -0.914 175.094 176.000 0.013 0.000 1.074 79 Q CA -0.890 54.930 55.803 0.029 0.000 0.808 79 Q CB 2.415 31.160 28.738 0.012 0.000 1.327 79 Q HN 0.721 nan 8.270 nan 0.000 0.441 80 D N 3.799 124.195 120.400 -0.007 0.000 2.368 80 D HA -0.017 4.623 4.640 0.000 0.000 0.268 80 D C -1.444 174.845 176.300 -0.018 0.000 1.298 80 D CA -1.381 52.624 54.000 0.009 0.000 0.938 80 D CB 0.873 41.683 40.800 0.016 0.000 1.101 80 D HN 0.268 nan 8.370 nan 0.000 0.509 81 P HA -0.111 nan 4.420 nan 0.000 0.240 81 P C 0.311 177.509 177.300 -0.171 0.000 1.186 81 P CA 0.540 63.578 63.100 -0.102 0.000 0.755 81 P CB 0.328 31.958 31.700 -0.116 0.000 0.870 82 A N 0.890 123.643 122.820 -0.112 0.000 2.106 82 A HA 0.061 4.381 4.320 0.000 0.000 0.218 82 A C 2.275 179.809 177.584 -0.082 0.000 1.718 82 A CA 1.026 52.969 52.037 -0.156 0.000 0.768 82 A CB -0.863 18.160 19.000 0.038 0.000 1.321 82 A HN 0.256 nan 8.150 nan 0.000 0.567 83 S N -1.528 114.170 115.700 -0.004 0.000 2.496 83 S HA 0.352 4.822 4.470 0.000 0.000 0.224 83 S C 1.587 176.176 174.600 -0.018 0.000 0.996 83 S CA 1.353 59.556 58.200 0.005 0.000 0.927 83 S CB 0.051 63.255 63.200 0.006 0.000 0.774 83 S HN 2.103 nan 8.310 nan 0.000 0.524 84 G N 1.217 109.998 108.800 -0.033 0.000 2.253 84 G HA2 -0.191 3.770 3.960 0.000 0.000 0.251 84 G HA3 -0.191 3.770 3.960 0.000 0.000 0.251 84 G C 0.394 175.279 174.900 -0.025 0.000 0.998 84 G CA -0.012 45.070 45.100 -0.031 0.000 0.621 84 G HN 1.518 nan 8.290 nan 0.000 0.524 85 A N 0.770 123.573 122.820 -0.029 0.000 2.580 85 A HA 0.564 4.884 4.320 0.000 0.000 0.244 85 A C 1.167 178.728 177.584 -0.038 0.000 1.045 85 A CA 1.372 53.386 52.037 -0.038 0.000 0.761 85 A CB -0.066 18.900 19.000 -0.057 0.000 0.962 85 A HN 2.208 nan 8.150 nan 0.000 0.512 86 A N 2.751 125.553 122.820 -0.031 0.000 2.462 86 A HA 0.502 4.822 4.320 0.000 0.000 0.243 86 A C 0.247 177.804 177.584 -0.045 0.000 1.076 86 A CA -0.098 51.926 52.037 -0.022 0.000 0.773 86 A CB -0.147 18.845 19.000 -0.012 0.000 1.010 86 A HN 1.017 nan 8.150 nan 0.000 0.493 87 L N 3.151 124.350 121.223 -0.040 0.000 2.825 87 L HA 0.470 4.810 4.340 0.000 0.000 0.236 87 L C 0.959 177.823 176.870 -0.009 0.000 1.301 87 L CA -0.020 54.757 54.840 -0.104 0.000 0.977 87 L CB -0.499 41.415 42.059 -0.242 0.000 1.300 87 L HN 1.180 nan 8.230 nan 0.000 0.486 88 G N 1.086 109.887 108.800 0.003 0.000 3.016 88 G HA2 -0.249 3.711 3.960 0.000 0.000 0.518 88 G HA3 -0.249 3.711 3.960 0.000 0.000 0.518 88 G C -0.544 174.385 174.900 0.047 0.000 1.586 88 G CA -0.644 44.475 45.100 0.032 0.000 1.051 88 G HN 0.226 nan 8.290 nan 0.000 0.572 89 M N 0.287 119.873 119.600 -0.024 0.000 2.180 89 M HA 0.526 5.007 4.480 0.000 0.000 0.358 89 M C 0.491 176.654 176.300 -0.228 0.000 1.233 89 M CA -0.370 54.857 55.300 -0.121 0.000 1.114 89 M CB 1.578 34.124 32.600 -0.090 0.000 1.594 89 M HN 0.484 nan 8.290 nan 0.000 0.467 90 V N 3.058 122.649 119.914 -0.537 0.000 2.612 90 V HA 0.708 4.828 4.120 0.000 0.000 0.301 90 V C 0.190 175.943 176.094 -0.569 0.000 1.046 90 V CA -1.480 60.414 62.300 -0.677 0.000 0.946 90 V CB 1.495 32.652 31.823 -1.110 0.000 1.003 90 V HN 0.945 nan 8.190 nan 0.000 0.459 91 A N 2.155 124.820 122.820 -0.258 0.000 2.524 91 A HA 0.170 4.490 4.320 0.000 0.000 0.250 91 A C 0.288 177.930 177.584 0.097 0.000 1.078 91 A CA 0.150 52.152 52.037 -0.058 0.000 0.761 91 A CB -0.147 18.865 19.000 0.020 0.000 1.012 91 A HN 0.854 nan 8.150 nan 0.000 0.500 92 D N 3.176 123.698 120.400 0.203 0.000 2.499 92 D HA 0.208 4.849 4.640 0.000 0.000 0.225 92 D C -0.469 175.933 176.300 0.169 0.000 1.124 92 D CA -0.281 53.947 54.000 0.381 0.000 0.938 92 D CB 0.165 41.213 40.800 0.413 0.000 1.014 92 D HN 0.461 nan 8.370 nan 0.000 0.517 93 C N 2.828 122.209 119.300 0.134 0.000 2.638 93 C HA 0.479 4.939 4.460 0.000 0.000 0.410 93 C C 1.238 176.243 174.990 0.025 0.000 1.404 93 C CA -0.291 58.763 59.018 0.061 0.000 1.651 93 C CB -0.424 27.343 27.740 0.045 0.000 2.495 93 C HN 0.597 nan 8.230 nan 0.000 0.606 94 G N 3.099 111.907 108.800 0.014 0.000 2.389 94 G HA2 0.448 4.408 3.960 0.000 0.000 0.328 94 G HA3 0.448 4.408 3.960 0.000 0.000 0.328 94 G C 0.755 175.645 174.900 -0.017 0.000 1.133 94 G CA -0.506 44.592 45.100 -0.004 0.000 0.891 94 G HN 0.625 nan 8.290 nan 0.000 0.485 95 V N 1.721 121.617 119.914 -0.029 0.000 2.295 95 V HA -0.329 3.791 4.120 0.000 0.000 0.262 95 V C 3.118 179.192 176.094 -0.034 0.000 1.098 95 V CA 2.403 64.680 62.300 -0.038 0.000 1.095 95 V CB -0.478 31.319 31.823 -0.044 0.000 0.704 95 V HN 0.736 nan 8.190 nan 0.000 0.454 96 R N -0.339 120.145 120.500 -0.027 0.000 2.139 96 R HA -0.215 4.125 4.340 0.000 0.000 0.243 96 R C 2.174 178.458 176.300 -0.026 0.000 1.145 96 R CA 2.060 58.145 56.100 -0.025 0.000 0.976 96 R CB -0.381 29.908 30.300 -0.018 0.000 0.866 96 R HN 0.671 nan 8.270 nan 0.000 0.449 97 E N -0.578 119.608 120.200 -0.023 0.000 2.107 97 E HA -0.004 4.346 4.350 0.000 0.000 0.191 97 E C 1.848 178.426 176.600 -0.038 0.000 0.982 97 E CA 1.206 57.590 56.400 -0.026 0.000 0.809 97 E CB -0.171 29.520 29.700 -0.015 0.000 0.756 97 E HN 0.374 nan 8.360 nan 0.000 0.459 98 A N 1.249 124.046 122.820 -0.039 0.000 1.858 98 A HA -0.206 4.114 4.320 0.000 0.000 0.216 98 A C 1.923 179.479 177.584 -0.047 0.000 1.190 98 A CA 1.504 53.513 52.037 -0.047 0.000 0.617 98 A CB -0.478 18.492 19.000 -0.050 0.000 0.827 98 A HN 0.100 nan 8.150 nan 0.000 0.443 99 R N -0.419 120.053 120.500 -0.046 0.000 2.355 99 R HA -0.070 4.270 4.340 0.000 0.000 0.219 99 R C 1.808 178.082 176.300 -0.044 0.000 1.107 99 R CA 0.947 57.019 56.100 -0.046 0.000 1.021 99 R CB -0.370 29.903 30.300 -0.045 0.000 0.852 99 R HN 0.547 nan 8.270 nan 0.000 0.475 100 A N 0.305 123.099 122.820 -0.044 0.000 2.055 100 A HA 0.315 4.635 4.320 0.000 0.000 0.205 100 A C 2.094 179.645 177.584 -0.055 0.000 1.235 100 A CA 0.520 52.530 52.037 -0.045 0.000 0.822 100 A CB 0.158 19.133 19.000 -0.042 0.000 0.903 100 A HN 0.258 nan 8.150 nan 0.000 0.473 101 A N -0.253 122.529 122.820 -0.063 0.000 1.930 101 A HA 0.151 4.472 4.320 0.000 0.000 0.215 101 A C 1.909 179.453 177.584 -0.067 0.000 1.176 101 A CA 1.460 53.446 52.037 -0.085 0.000 0.632 101 A CB -0.618 18.327 19.000 -0.092 0.000 0.819 101 A HN 0.351 nan 8.150 nan 0.000 0.445 102 V N 0.175 120.062 119.914 -0.045 0.000 2.913 102 V HA -0.184 3.936 4.120 0.000 0.000 0.260 102 V C 2.461 178.569 176.094 0.022 0.000 1.098 102 V CA 1.732 64.021 62.300 -0.018 0.000 1.121 102 V CB -0.934 30.877 31.823 -0.020 0.000 0.714 102 V HN 0.476 nan 8.190 nan 0.000 0.487 103 R N 0.610 121.110 120.500 0.001 0.000 2.052 103 R HA 0.066 4.406 4.340 0.000 0.000 0.224 103 R C 2.432 178.772 176.300 0.067 0.000 1.165 103 R CA 1.260 57.378 56.100 0.030 0.000 0.939 103 R CB -0.737 29.556 30.300 -0.011 0.000 0.834 103 R HN 0.433 nan 8.270 nan 0.000 0.435 104 A N 0.980 123.798 122.820 -0.002 0.000 2.245 104 A HA -0.119 4.202 4.320 0.000 0.000 0.217 104 A C 2.048 179.609 177.584 -0.038 0.000 1.171 104 A CA 1.702 53.720 52.037 -0.031 0.000 0.688 104 A CB -0.465 18.477 19.000 -0.098 0.000 0.781 104 A HN 0.479 nan 8.150 nan 0.000 0.479 105 A N -1.747 121.065 122.820 -0.012 0.000 1.911 105 A HA 0.167 4.487 4.320 0.000 0.000 0.212 105 A C 1.985 179.602 177.584 0.056 0.000 1.189 105 A CA 1.076 53.094 52.037 -0.031 0.000 0.639 105 A CB -0.639 18.332 19.000 -0.048 0.000 0.839 105 A HN 0.597 nan 8.150 nan 0.000 0.449 106 Y N 1.273 121.582 120.300 0.015 0.000 2.070 106 Y HA -0.233 4.317 4.550 0.000 0.000 0.279 106 Y C 2.330 178.316 175.900 0.143 0.000 1.134 106 Y CA 2.418 60.577 58.100 0.099 0.000 1.113 106 Y CB -0.419 38.083 38.460 0.069 0.000 0.981 106 Y HN 0.449 nan 8.280 nan 0.000 0.487 107 E N 0.239 120.612 120.200 0.288 0.000 2.114 107 E HA -0.323 4.027 4.350 0.000 0.000 0.199 107 E C 2.268 178.891 176.600 0.038 0.000 1.008 107 E CA 1.193 57.685 56.400 0.153 0.000 0.810 107 E CB -0.489 29.291 29.700 0.132 0.000 0.739 107 E HN 0.608 nan 8.360 nan 0.000 0.456 108 A N 1.041 123.881 122.820 0.034 0.000 1.972 108 A HA -0.181 4.139 4.320 0.000 0.000 0.219 108 A C 1.917 179.560 177.584 0.098 0.000 1.169 108 A CA 1.087 53.138 52.037 0.023 0.000 0.635 108 A CB -0.579 18.391 19.000 -0.050 0.000 0.810 108 A HN 0.328 nan 8.150 nan 0.000 0.446 109 F N 0.822 120.707 119.950 -0.108 0.000 2.060 109 F HA -0.175 4.352 4.527 0.000 0.000 0.295 109 F C 2.287 178.047 175.800 -0.067 0.000 1.120 109 F CA 1.208 59.159 58.000 -0.082 0.000 1.205 109 F CB -1.138 37.727 39.000 -0.226 0.000 0.986 109 F HN 0.267 nan 8.300 nan 0.000 0.470 110 C N 1.228 120.255 119.300 -0.455 0.000 2.375 110 C HA -0.207 4.253 4.460 0.000 0.000 0.304 110 C C 2.642 177.457 174.990 -0.291 0.000 1.329 110 C CA 1.510 60.224 59.018 -0.507 0.000 1.832 110 C CB -1.966 25.617 27.740 -0.262 0.000 1.915 110 C HN 0.512 nan 8.230 nan 0.000 0.545 111 R N -2.731 117.687 120.500 -0.135 0.000 2.276 111 R HA 0.041 4.381 4.340 0.000 0.000 0.195 111 R C 2.109 178.445 176.300 0.059 0.000 0.908 111 R CA -0.005 56.074 56.100 -0.036 0.000 1.083 111 R CB -0.410 29.899 30.300 0.014 0.000 1.182 111 R HN 0.659 nan 8.270 nan 0.000 0.608 112 W N 4.480 125.741 121.300 -0.065 0.000 2.402 112 W HA -0.159 4.501 4.660 0.000 0.000 0.286 112 W C 1.376 177.899 176.519 0.007 0.000 1.221 112 W CA 1.449 58.798 57.345 0.007 0.000 1.257 112 W CB 0.063 29.570 29.460 0.079 0.000 1.120 112 W HN -0.004 nan 8.180 nan 0.000 0.551 113 R N 0.527 121.081 120.500 0.090 0.000 2.303 113 R HA -0.181 4.160 4.340 0.000 0.000 0.225 113 R C 1.296 177.528 176.300 -0.113 0.000 1.114 113 R CA 1.705 57.787 56.100 -0.030 0.000 1.007 113 R CB -0.412 29.666 30.300 -0.370 0.000 0.861 113 R HN 0.084 nan 8.270 nan 0.000 0.471 114 E N 1.059 121.181 120.200 -0.129 0.000 2.127 114 E HA 0.034 4.384 4.350 0.000 0.000 0.191 114 E C 0.374 176.887 176.600 -0.144 0.000 0.964 114 E CA 0.701 57.029 56.400 -0.120 0.000 0.832 114 E CB 0.247 29.892 29.700 -0.092 0.000 0.790 114 E HN 0.256 nan 8.360 nan 0.000 0.465 115 V N 1.972 121.761 119.914 -0.209 0.000 2.814 115 V HA -0.020 4.100 4.120 0.000 0.000 0.307 115 V C 0.553 176.509 176.094 -0.231 0.000 1.089 115 V CA -0.286 61.871 62.300 -0.238 0.000 1.212 115 V CB 0.199 31.803 31.823 -0.364 0.000 0.912 115 V HN 0.261 nan 8.190 nan 0.000 0.497 116 S N 3.091 118.697 115.700 -0.157 0.000 2.552 116 S HA 0.304 4.774 4.470 0.000 0.000 0.289 116 S C 1.353 175.868 174.600 -0.141 0.000 1.304 116 S CA -0.113 58.018 58.200 -0.115 0.000 1.063 116 S CB 1.035 64.189 63.200 -0.075 0.000 0.848 116 S HN 1.628 nan 8.310 nan 0.000 0.499 117 A N 3.272 126.031 122.820 -0.102 0.000 1.948 117 A HA -0.175 4.145 4.320 0.000 0.000 0.220 117 A C 2.163 179.703 177.584 -0.074 0.000 1.177 117 A CA 1.899 53.881 52.037 -0.092 0.000 0.636 117 A CB -0.816 18.162 19.000 -0.038 0.000 0.815 117 A HN 0.978 nan 8.150 nan 0.000 0.449 118 K N -0.440 119.928 120.400 -0.053 0.000 2.103 118 K HA -0.242 4.078 4.320 0.000 0.000 0.207 118 K C 2.008 178.582 176.600 -0.043 0.000 1.048 118 K CA 1.785 58.051 56.287 -0.035 0.000 0.930 118 K CB -0.129 32.357 32.500 -0.023 0.000 0.716 118 K HN 0.386 nan 8.250 nan 0.000 0.444 119 E N 1.115 121.270 120.200 -0.075 0.000 2.051 119 E HA -0.169 4.181 4.350 0.000 0.000 0.192 119 E C 1.866 178.412 176.600 -0.091 0.000 0.991 119 E CA 1.686 58.036 56.400 -0.082 0.000 0.799 119 E CB -0.008 29.619 29.700 -0.120 0.000 0.748 119 E HN 0.297 nan 8.360 nan 0.000 0.449 120 R N -0.232 120.156 120.500 -0.187 0.000 2.115 120 R HA -0.034 4.306 4.340 0.000 0.000 0.230 120 R C 2.631 178.954 176.300 0.038 0.000 1.111 120 R CA 1.216 57.215 56.100 -0.169 0.000 0.976 120 R CB -0.495 29.581 30.300 -0.374 0.000 0.870 120 R HN 0.134 nan 8.270 nan 0.000 0.445 121 S N 0.262 115.970 115.700 0.013 0.000 2.423 121 S HA -0.141 4.330 4.470 0.000 0.000 0.231 121 S C 2.053 176.699 174.600 0.075 0.000 1.014 121 S CA 1.597 59.826 58.200 0.049 0.000 0.965 121 S CB -0.114 63.091 63.200 0.007 0.000 0.785 121 S HN 0.331 nan 8.310 nan 0.000 0.495 122 S N 0.535 116.270 115.700 0.058 0.000 2.357 122 S HA 0.057 4.527 4.470 0.000 0.000 0.221 122 S C 1.853 176.525 174.600 0.120 0.000 1.031 122 S CA 1.105 59.349 58.200 0.074 0.000 0.982 122 S CB -0.558 62.669 63.200 0.044 0.000 0.853 122 S HN 0.581 nan 8.310 nan 0.000 0.458 123 L N 0.961 122.267 121.223 0.140 0.000 1.994 123 L HA -0.090 4.250 4.340 0.000 0.000 0.208 123 L C 2.556 179.588 176.870 0.270 0.000 1.071 123 L CA 1.306 56.261 54.840 0.191 0.000 0.745 123 L CB -0.631 41.580 42.059 0.253 0.000 0.892 123 L HN 0.339 nan 8.230 nan 0.000 0.431 124 L N -0.597 120.813 121.223 0.311 0.000 1.978 124 L HA -0.313 4.027 4.340 0.000 0.000 0.218 124 L C 2.812 179.899 176.870 0.363 0.000 1.075 124 L CA 1.679 56.748 54.840 0.383 0.000 0.767 124 L CB -0.601 41.642 42.059 0.306 0.000 0.890 124 L HN 0.229 nan 8.230 nan 0.000 0.434 125 R N 0.496 121.155 120.500 0.266 0.000 2.112 125 R HA -0.232 4.109 4.340 0.000 0.000 0.242 125 R C 2.315 178.804 176.300 0.316 0.000 1.137 125 R CA 1.896 58.165 56.100 0.282 0.000 0.944 125 R CB -0.184 30.227 30.300 0.186 0.000 0.857 125 R HN 0.235 nan 8.270 nan 0.000 0.435 126 K N -0.907 119.639 120.400 0.242 0.000 2.286 126 K HA -0.226 4.094 4.320 0.000 0.000 0.203 126 K C 1.736 178.494 176.600 0.263 0.000 1.045 126 K CA 1.384 57.791 56.287 0.199 0.000 0.935 126 K CB -0.222 32.362 32.500 0.140 0.000 0.737 126 K HN 0.397 nan 8.250 nan 0.000 0.460 127 W N 0.531 121.889 121.300 0.096 0.000 2.560 127 W HA -0.136 4.524 4.660 0.000 0.000 0.303 127 W C 2.022 178.576 176.519 0.059 0.000 1.151 127 W CA 0.495 57.876 57.345 0.059 0.000 1.426 127 W CB -1.150 28.343 29.460 0.055 0.000 1.135 127 W HN 0.079 nan 8.180 nan 0.000 0.522 128 Y N 2.626 123.028 120.300 0.170 0.000 2.173 128 Y HA -0.395 4.155 4.550 0.000 0.000 0.282 128 Y C 1.876 177.794 175.900 0.030 0.000 1.192 128 Y CA 2.742 60.849 58.100 0.010 0.000 1.176 128 Y CB -1.017 37.477 38.460 0.057 0.000 0.969 128 Y HN -0.046 nan 8.280 nan 0.000 0.519 129 N N 0.549 119.166 118.700 -0.139 0.000 2.028 129 N HA -0.182 4.559 4.740 0.000 0.000 0.194 129 N C 1.900 177.316 175.510 -0.155 0.000 1.050 129 N CA 2.009 54.925 53.050 -0.224 0.000 0.848 129 N CB -0.849 37.641 38.487 0.005 0.000 1.038 129 N HN 0.408 nan 8.380 nan 0.000 0.423 130 L N 0.113 121.347 121.223 0.018 0.000 2.197 130 L HA -0.207 4.133 4.340 0.000 0.000 0.215 130 L C 2.132 179.011 176.870 0.014 0.000 1.095 130 L CA 1.060 55.936 54.840 0.060 0.000 0.764 130 L CB -0.410 41.755 42.059 0.177 0.000 0.897 130 L HN 0.297 nan 8.230 nan 0.000 0.436 131 M N -1.071 118.491 119.600 -0.063 0.000 2.134 131 M HA -0.150 4.330 4.480 0.000 0.000 0.262 131 M C 2.274 178.465 176.300 -0.181 0.000 1.076 131 M CA 1.334 56.561 55.300 -0.121 0.000 1.143 131 M CB -0.121 32.352 32.600 -0.212 0.000 1.346 131 M HN 0.116 nan 8.290 nan 0.000 0.421 132 I N 0.899 121.272 120.570 -0.329 0.000 2.208 132 I HA -0.280 3.890 4.170 0.000 0.000 0.245 132 I C 1.819 177.834 176.117 -0.169 0.000 1.097 132 I CA 1.796 62.903 61.300 -0.321 0.000 1.363 132 I CB -1.166 36.540 38.000 -0.491 0.000 1.051 132 I HN 0.443 nan 8.210 nan 0.000 0.413 133 Q N 0.106 119.829 119.800 -0.129 0.000 2.431 133 Q HA -0.002 4.338 4.340 0.000 0.000 0.210 133 Q C 0.887 176.866 176.000 -0.034 0.000 0.958 133 Q CA 0.317 56.082 55.803 -0.063 0.000 0.957 133 Q CB 0.024 28.738 28.738 -0.039 0.000 1.007 133 Q HN 0.467 nan 8.270 nan 0.000 0.511 134 N N 0.085 118.761 118.700 -0.039 0.000 2.082 134 N HA 0.005 4.745 4.740 0.000 0.000 0.228 134 N C 0.654 176.166 175.510 0.004 0.000 1.341 134 N CA 0.155 53.201 53.050 -0.006 0.000 0.873 134 N CB 0.613 39.107 38.487 0.012 0.000 1.137 134 N HN 0.246 nan 8.380 nan 0.000 0.505 135 K N 1.154 121.545 120.400 -0.015 0.000 2.066 135 K HA -0.218 4.103 4.320 0.000 0.000 0.221 135 K C 0.651 177.310 176.600 0.099 0.000 1.056 135 K CA 2.033 58.333 56.287 0.022 0.000 0.950 135 K CB -0.402 32.100 32.500 0.004 0.000 0.726 135 K HN -0.066 nan 8.250 nan 0.000 0.456 136 D N 0.571 121.028 120.400 0.095 0.000 2.309 136 D HA -0.110 4.530 4.640 0.000 0.000 0.212 136 D C 1.266 177.634 176.300 0.115 0.000 0.968 136 D CA 1.048 55.135 54.000 0.145 0.000 0.882 136 D CB -0.092 40.759 40.800 0.085 0.000 0.918 136 D HN 0.391 nan 8.370 nan 0.000 0.503 137 D N -0.181 120.262 120.400 0.072 0.000 2.431 137 D HA 0.079 4.719 4.640 0.000 0.000 0.235 137 D C 2.356 178.688 176.300 0.052 0.000 0.980 137 D CA -0.038 53.998 54.000 0.061 0.000 0.912 137 D CB 0.331 41.158 40.800 0.045 0.000 1.056 137 D HN 0.175 nan 8.370 nan 0.000 0.494 138 L N 1.170 122.420 121.223 0.044 0.000 2.265 138 L HA -0.091 4.249 4.340 0.000 0.000 0.215 138 L C 2.445 179.320 176.870 0.009 0.000 1.117 138 L CA 0.599 55.461 54.840 0.037 0.000 0.782 138 L CB -0.265 41.809 42.059 0.025 0.000 0.914 138 L HN -0.041 nan 8.230 nan 0.000 0.441 139 A N 0.452 123.268 122.820 -0.007 0.000 1.832 139 A HA -0.165 4.155 4.320 0.000 0.000 0.214 139 A C 2.359 179.854 177.584 -0.148 0.000 1.204 139 A CA 1.128 53.083 52.037 -0.135 0.000 0.606 139 A CB -0.442 18.418 19.000 -0.233 0.000 0.849 139 A HN 0.240 nan 8.150 nan 0.000 0.445 140 R N -0.325 120.150 120.500 -0.041 0.000 2.119 140 R HA -0.170 4.170 4.340 0.000 0.000 0.246 140 R C 1.956 178.307 176.300 0.085 0.000 1.146 140 R CA 1.839 57.985 56.100 0.076 0.000 0.962 140 R CB -0.699 29.756 30.300 0.257 0.000 0.863 140 R HN 0.610 nan 8.270 nan 0.000 0.442 141 I N 0.398 121.001 120.570 0.054 0.000 2.248 141 I HA -0.333 3.837 4.170 0.000 0.000 0.248 141 I C 2.230 178.374 176.117 0.045 0.000 1.107 141 I CA 1.442 62.773 61.300 0.051 0.000 1.373 141 I CB -0.296 37.748 38.000 0.074 0.000 1.055 141 I HN 0.200 nan 8.210 nan 0.000 0.418 142 I N -0.047 120.519 120.570 -0.007 0.000 2.206 142 I HA -0.224 3.946 4.170 0.000 0.000 0.239 142 I C 2.578 178.651 176.117 -0.073 0.000 1.078 142 I CA 1.436 62.719 61.300 -0.027 0.000 1.367 142 I CB -0.619 37.334 38.000 -0.080 0.000 1.078 142 I HN 0.164 nan 8.210 nan 0.000 0.413 143 T N 1.201 115.623 114.554 -0.221 0.000 2.653 143 T HA -0.272 4.079 4.350 0.000 0.000 0.268 143 T C 1.984 176.596 174.700 -0.148 0.000 1.035 143 T CA 1.777 63.655 62.100 -0.371 0.000 1.154 143 T CB -0.440 67.847 68.868 -0.967 0.000 0.862 143 T HN 0.497 nan 8.240 nan 0.000 0.441 144 A N 1.766 124.641 122.820 0.091 0.000 1.933 144 A HA -0.165 4.155 4.320 0.000 0.000 0.218 144 A C 2.181 179.842 177.584 0.129 0.000 1.175 144 A CA 1.883 54.124 52.037 0.340 0.000 0.628 144 A CB -0.419 18.782 19.000 0.334 0.000 0.814 144 A HN 0.818 nan 8.150 nan 0.000 0.444 145 E N -0.709 119.546 120.200 0.090 0.000 2.389 145 E HA -0.017 4.333 4.350 0.000 0.000 0.199 145 E C 1.756 178.450 176.600 0.155 0.000 0.978 145 E CA 0.880 57.354 56.400 0.123 0.000 0.912 145 E CB -0.225 29.598 29.700 0.204 0.000 0.907 145 E HN 0.585 nan 8.360 nan 0.000 0.494 146 S N -0.109 115.676 115.700 0.142 0.000 2.439 146 S HA 0.314 4.785 4.470 0.000 0.000 0.224 146 S C 1.865 176.574 174.600 0.182 0.000 1.029 146 S CA 0.562 58.895 58.200 0.222 0.000 0.946 146 S CB 0.323 63.587 63.200 0.108 0.000 0.797 146 S HN 0.557 nan 8.310 nan 0.000 0.504 147 G N 2.372 111.221 108.800 0.083 0.000 2.317 147 G HA2 -0.326 3.634 3.960 0.000 0.000 0.227 147 G HA3 -0.326 3.634 3.960 0.000 0.000 0.227 147 G C 0.157 175.081 174.900 0.039 0.000 1.042 147 G CA 0.075 45.213 45.100 0.064 0.000 0.623 147 G HN 0.979 nan 8.290 nan 0.000 0.509 148 K N 1.858 122.273 120.400 0.025 0.000 2.559 148 K HA 0.328 4.649 4.320 0.000 0.000 0.279 148 K C -2.375 174.168 176.600 -0.095 0.000 0.967 148 K CA -0.504 55.773 56.287 -0.017 0.000 1.000 148 K CB 0.054 32.511 32.500 -0.071 0.000 0.890 148 K HN 0.189 nan 8.250 nan 0.000 0.501 149 P HA -0.161 nan 4.420 nan 0.000 0.266 149 P C 0.779 177.970 177.300 -0.182 0.000 1.180 149 P CA 0.057 63.106 63.100 -0.085 0.000 0.765 149 P CB 0.412 32.101 31.700 -0.018 0.000 0.806 150 L N 2.094 123.184 121.223 -0.221 0.000 2.042 150 L HA -0.243 4.097 4.340 0.000 0.000 0.210 150 L C 2.269 178.994 176.870 -0.241 0.000 1.076 150 L CA 1.913 56.565 54.840 -0.314 0.000 0.749 150 L CB -0.344 41.605 42.059 -0.183 0.000 0.893 150 L HN 0.488 nan 8.230 nan 0.000 0.432 151 K N 0.137 120.540 120.400 0.005 0.000 1.977 151 K HA -0.256 4.064 4.320 0.000 0.000 0.218 151 K C 1.766 178.387 176.600 0.034 0.000 1.051 151 K CA 2.115 58.497 56.287 0.159 0.000 0.953 151 K CB -0.168 32.395 32.500 0.105 0.000 0.727 151 K HN 0.357 nan 8.250 nan 0.000 0.445 152 E N -0.159 120.029 120.200 -0.021 0.000 2.301 152 E HA -0.263 4.087 4.350 0.000 0.000 0.202 152 E C 1.743 178.277 176.600 -0.110 0.000 1.017 152 E CA 0.942 57.316 56.400 -0.044 0.000 0.831 152 E CB -0.148 29.515 29.700 -0.062 0.000 0.742 152 E HN 0.399 nan 8.360 nan 0.000 0.491 153 A N 1.475 124.163 122.820 -0.220 0.000 1.854 153 A HA -0.174 4.146 4.320 0.000 0.000 0.214 153 A C 1.875 179.327 177.584 -0.221 0.000 1.192 153 A CA 1.180 53.041 52.037 -0.293 0.000 0.611 153 A CB -0.602 18.116 19.000 -0.470 0.000 0.832 153 A HN 0.251 nan 8.150 nan 0.000 0.442 154 H N -0.292 118.758 119.070 -0.033 0.000 2.352 154 H HA -0.123 4.433 4.556 0.000 0.000 0.299 154 H C 2.460 177.799 175.328 0.019 0.000 1.097 154 H CA 1.324 57.364 56.048 -0.012 0.000 1.311 154 H CB -1.030 28.727 29.762 -0.009 0.000 1.377 154 H HN 0.497 nan 8.280 nan 0.000 0.504 155 G N 0.849 109.733 108.800 0.140 0.000 2.513 155 G HA2 -0.368 3.593 3.960 0.000 0.000 0.219 155 G HA3 -0.368 3.593 3.960 0.000 0.000 0.219 155 G C 1.700 176.697 174.900 0.161 0.000 1.160 155 G CA 1.281 46.458 45.100 0.128 0.000 0.767 155 G HN 0.537 nan 8.290 nan 0.000 0.571 156 E N -0.185 120.086 120.200 0.118 0.000 2.028 156 E HA -0.091 4.259 4.350 0.000 0.000 0.190 156 E C 2.542 179.242 176.600 0.166 0.000 0.984 156 E CA 0.632 57.150 56.400 0.197 0.000 0.800 156 E CB -0.171 29.563 29.700 0.058 0.000 0.758 156 E HN 0.244 nan 8.360 nan 0.000 0.448 157 I N 1.343 121.953 120.570 0.067 0.000 2.185 157 I HA -0.312 3.858 4.170 0.000 0.000 0.246 157 I C 2.451 178.556 176.117 -0.020 0.000 1.088 157 I CA 1.349 62.661 61.300 0.021 0.000 1.347 157 I CB -1.019 36.984 38.000 0.005 0.000 1.041 157 I HN 0.349 nan 8.210 nan 0.000 0.415 158 L N -0.948 120.273 121.223 -0.003 0.000 1.988 158 L HA -0.268 4.072 4.340 0.000 0.000 0.207 158 L C 2.617 179.489 176.870 0.004 0.000 1.071 158 L CA 1.280 56.017 54.840 -0.173 0.000 0.744 158 L CB -0.913 41.130 42.059 -0.027 0.000 0.893 158 L HN 0.154 nan 8.230 nan 0.000 0.433 159 Y N -0.076 120.282 120.300 0.097 0.000 2.538 159 Y HA -0.275 4.275 4.550 0.000 0.000 0.287 159 Y C 2.527 178.450 175.900 0.039 0.000 1.157 159 Y CA 1.192 59.341 58.100 0.083 0.000 1.338 159 Y CB -0.244 38.256 38.460 0.066 0.000 0.970 159 Y HN 0.097 nan 8.280 nan 0.000 0.564 160 S N -0.812 114.922 115.700 0.057 0.000 2.357 160 S HA 0.095 4.565 4.470 0.000 0.000 0.209 160 S C 2.312 176.929 174.600 0.029 0.000 1.023 160 S CA 0.790 59.009 58.200 0.032 0.000 0.933 160 S CB -0.824 62.383 63.200 0.011 0.000 0.897 160 S HN 0.554 nan 8.310 nan 0.000 0.529 161 A N 1.186 123.972 122.820 -0.058 0.000 1.915 161 A HA -0.179 4.141 4.320 0.000 0.000 0.220 161 A C 1.892 179.629 177.584 0.256 0.000 1.198 161 A CA 2.074 54.111 52.037 0.001 0.000 0.647 161 A CB -1.490 17.400 19.000 -0.183 0.000 0.825 161 A HN 0.657 nan 8.150 nan 0.000 0.456 162 F N -1.897 118.165 119.950 0.187 0.000 2.271 162 F HA -0.224 4.303 4.527 0.000 0.000 0.302 162 F C 2.056 177.834 175.800 -0.037 0.000 1.063 162 F CA 0.897 58.922 58.000 0.041 0.000 1.362 162 F CB -0.317 38.660 39.000 -0.039 0.000 1.060 162 F HN 0.282 nan 8.300 nan 0.000 0.521 163 F N -0.459 119.577 119.950 0.143 0.000 2.270 163 F HA -0.113 4.414 4.527 0.000 0.000 0.295 163 F C 2.129 178.046 175.800 0.195 0.000 1.087 163 F CA 0.358 58.401 58.000 0.073 0.000 1.365 163 F CB -0.123 38.849 39.000 -0.046 0.000 1.056 163 F HN -0.166 nan 8.300 nan 0.000 0.506 164 L N -0.212 121.192 121.223 0.302 0.000 2.005 164 L HA -0.218 4.122 4.340 0.000 0.000 0.207 164 L C 2.457 179.464 176.870 0.228 0.000 1.072 164 L CA 1.364 56.329 54.840 0.209 0.000 0.744 164 L CB -0.727 41.335 42.059 0.004 0.000 0.895 164 L HN 0.157 nan 8.230 nan 0.000 0.433 165 E N 0.103 120.367 120.200 0.106 0.000 2.045 165 E HA -0.321 4.029 4.350 0.000 0.000 0.212 165 E C 1.982 178.557 176.600 -0.042 0.000 1.039 165 E CA 2.400 58.661 56.400 -0.231 0.000 0.860 165 E CB -0.396 28.820 29.700 -0.806 0.000 0.776 165 E HN 0.557 nan 8.360 nan 0.000 0.467 166 W N 0.726 121.942 121.300 -0.140 0.000 2.301 166 W HA -0.274 4.387 4.660 0.000 0.000 0.325 166 W C 1.975 178.411 176.519 -0.138 0.000 1.250 166 W CA 1.612 58.848 57.345 -0.181 0.000 1.261 166 W CB -1.205 28.093 29.460 -0.270 0.000 1.157 166 W HN 0.141 nan 8.180 nan 0.000 0.473 167 F N 1.517 121.687 119.950 0.367 0.000 2.236 167 F HA -0.278 4.249 4.527 0.000 0.000 0.302 167 F C 3.083 178.892 175.800 0.016 0.000 1.073 167 F CA 1.938 60.060 58.000 0.204 0.000 1.336 167 F CB -0.836 38.309 39.000 0.241 0.000 1.040 167 F HN -0.084 nan 8.300 nan 0.000 0.507 168 S N 0.002 115.804 115.700 0.170 0.000 2.399 168 S HA -0.206 4.264 4.470 0.000 0.000 0.231 168 S C 1.830 176.416 174.600 -0.023 0.000 1.022 168 S CA 1.747 60.005 58.200 0.096 0.000 0.983 168 S CB -0.241 63.012 63.200 0.088 0.000 0.803 168 S HN 0.518 nan 8.310 nan 0.000 0.480 169 E N 0.458 120.559 120.200 -0.165 0.000 2.033 169 E HA -0.050 4.300 4.350 0.000 0.000 0.189 169 E C 2.320 178.752 176.600 -0.280 0.000 0.979 169 E CA 0.915 57.155 56.400 -0.267 0.000 0.802 169 E CB -0.214 29.218 29.700 -0.447 0.000 0.763 169 E HN 0.535 nan 8.360 nan 0.000 0.449 170 E N 0.995 120.977 120.200 -0.364 0.000 2.130 170 E HA -0.236 4.114 4.350 0.000 0.000 0.196 170 E C 2.158 178.720 176.600 -0.064 0.000 0.998 170 E CA 1.043 57.313 56.400 -0.216 0.000 0.806 170 E CB -0.227 29.463 29.700 -0.015 0.000 0.738 170 E HN 0.222 nan 8.360 nan 0.000 0.459 171 A N 1.387 124.217 122.820 0.015 0.000 2.042 171 A HA -0.226 4.094 4.320 0.000 0.000 0.222 171 A C 2.001 179.574 177.584 -0.018 0.000 1.167 171 A CA 1.496 53.550 52.037 0.029 0.000 0.649 171 A CB -0.482 18.549 19.000 0.051 0.000 0.809 171 A HN 0.148 nan 8.150 nan 0.000 0.457 172 R N -1.246 119.225 120.500 -0.049 0.000 2.310 172 R HA 0.146 4.486 4.340 0.000 0.000 0.202 172 R C 0.346 176.620 176.300 -0.043 0.000 0.933 172 R CA 0.201 56.282 56.100 -0.032 0.000 1.054 172 R CB 0.163 30.446 30.300 -0.029 0.000 0.985 172 R HN 0.365 nan 8.270 nan 0.000 0.489 173 R N 0.757 121.154 120.500 -0.172 0.000 2.816 173 R HA 0.212 4.552 4.340 0.000 0.000 0.382 173 R C -0.881 175.023 176.300 -0.661 0.000 1.140 173 R CA -0.181 55.609 56.100 -0.517 0.000 1.050 173 R CB 1.400 31.359 30.300 -0.568 0.000 1.396 173 R HN -0.106 nan 8.270 nan 0.000 0.583 174 V N 2.032 121.813 119.914 -0.222 0.000 2.368 174 V HA 0.217 4.337 4.120 0.000 0.000 0.266 174 V C -0.147 176.040 176.094 0.155 0.000 1.045 174 V CA -0.224 62.040 62.300 -0.061 0.000 0.899 174 V CB 0.088 31.940 31.823 0.048 0.000 1.006 174 V HN 0.318 nan 8.190 nan 0.000 0.470 175 Y N 2.753 123.087 120.300 0.055 0.000 2.331 175 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 175 Y C 1.091 177.026 175.900 0.057 0.000 0.992 175 Y CA -0.957 57.172 58.100 0.048 0.000 1.121 175 Y CB 2.004 40.489 38.460 0.040 0.000 1.184 175 Y HN 0.707 nan 8.280 nan 0.000 0.469 176 G N 2.185 111.113 108.800 0.213 0.000 2.547 176 G HA2 0.395 4.355 3.960 0.000 0.000 0.291 176 G HA3 0.395 4.355 3.960 0.000 0.000 0.291 176 G C -1.266 173.702 174.900 0.113 0.000 1.211 176 G CA -0.433 44.752 45.100 0.140 0.000 0.950 176 G HN 0.654 nan 8.290 nan 0.000 0.504 177 D N -1.518 118.944 120.400 0.102 0.000 2.450 177 D HA 0.568 5.209 4.640 0.000 0.000 0.238 177 D C -0.388 175.960 176.300 0.080 0.000 1.020 177 D CA -0.455 53.596 54.000 0.086 0.000 1.010 177 D CB 2.428 43.283 40.800 0.092 0.000 1.342 177 D HN 0.207 nan 8.370 nan 0.000 0.530 178 I N 1.673 122.285 120.570 0.069 0.000 2.714 178 I HA 0.253 4.423 4.170 0.000 0.000 0.276 178 I C -0.731 175.435 176.117 0.081 0.000 1.196 178 I CA -0.374 60.969 61.300 0.071 0.000 1.068 178 I CB 0.527 38.555 38.000 0.046 0.000 1.291 178 I HN 0.182 nan 8.210 nan 0.000 0.530 179 I N 3.186 123.812 120.570 0.093 0.000 2.575 179 I HA 0.063 4.234 4.170 0.000 0.000 0.285 179 I C 0.408 176.590 176.117 0.107 0.000 1.085 179 I CA -0.146 61.210 61.300 0.093 0.000 1.403 179 I CB 0.575 38.617 38.000 0.070 0.000 1.409 179 I HN 0.474 nan 8.210 nan 0.000 0.557 180 H N 4.226 123.314 119.070 0.031 0.000 2.502 180 H HA 0.445 5.001 4.556 0.000 0.000 0.327 180 H C -0.467 174.878 175.328 0.028 0.000 1.099 180 H CA -0.356 55.708 56.048 0.027 0.000 1.323 180 H CB 1.003 30.775 29.762 0.016 0.000 1.450 180 H HN 0.674 nan 8.280 nan 0.000 0.502 181 T N 2.254 116.463 114.554 -0.576 0.000 2.901 181 T HA 0.347 4.697 4.350 0.000 0.000 0.293 181 T C -1.924 172.524 174.700 -0.420 0.000 1.084 181 T CA -1.792 60.109 62.100 -0.330 0.000 1.008 181 T CB 1.484 70.270 68.868 -0.135 0.000 1.170 181 T HN 0.393 nan 8.240 nan 0.000 0.509 182 P HA 0.033 nan 4.420 nan 0.000 0.202 182 P C 0.508 177.761 177.300 -0.078 0.000 1.121 182 P CA 1.152 64.208 63.100 -0.073 0.000 0.939 182 P CB -0.736 30.951 31.700 -0.022 0.000 0.761 183 A N 0.610 123.403 122.820 -0.046 0.000 2.568 183 A HA -0.187 4.134 4.320 0.000 0.000 0.273 183 A C 1.492 179.056 177.584 -0.033 0.000 0.978 183 A CA 0.620 52.642 52.037 -0.025 0.000 0.946 183 A CB -0.253 18.741 19.000 -0.010 0.000 0.842 183 A HN 0.181 nan 8.150 nan 0.000 0.484 184 K N 2.792 123.186 120.400 -0.010 0.000 2.103 184 K HA -0.202 4.118 4.320 0.000 0.000 0.207 184 K C 1.186 177.785 176.600 -0.001 0.000 1.048 184 K CA 1.968 58.255 56.287 0.000 0.000 0.930 184 K CB -0.365 32.143 32.500 0.014 0.000 0.716 184 K HN 0.995 nan 8.250 nan 0.000 0.444 185 D N 0.868 121.271 120.400 0.005 0.000 2.312 185 D HA -0.124 4.516 4.640 0.000 0.000 0.211 185 D C 0.500 176.815 176.300 0.024 0.000 0.964 185 D CA 0.376 54.384 54.000 0.014 0.000 0.877 185 D CB -0.041 40.770 40.800 0.019 0.000 0.924 185 D HN 0.215 nan 8.370 nan 0.000 0.515 186 R N -0.677 119.835 120.500 0.020 0.000 2.670 186 R HA 0.632 4.973 4.340 0.000 0.000 0.289 186 R C -0.745 175.573 176.300 0.030 0.000 0.965 186 R CA -1.046 55.081 56.100 0.046 0.000 0.899 186 R CB 1.422 31.755 30.300 0.056 0.000 1.173 186 R HN -0.248 nan 8.270 nan 0.000 0.456 187 R N 1.633 122.170 120.500 0.062 0.000 2.393 187 R HA 0.439 4.779 4.340 0.000 0.000 0.315 187 R C -0.730 175.637 176.300 0.112 0.000 0.952 187 R CA -0.858 55.270 56.100 0.046 0.000 0.842 187 R CB 1.961 32.246 30.300 -0.025 0.000 1.163 187 R HN 0.850 nan 8.270 nan 0.000 0.450 188 A N 4.575 127.465 122.820 0.118 0.000 2.331 188 A HA 0.672 4.992 4.320 0.000 0.000 0.283 188 A C -0.347 177.342 177.584 0.175 0.000 1.142 188 A CA -0.350 51.808 52.037 0.202 0.000 0.812 188 A CB 0.540 19.697 19.000 0.261 0.000 1.074 188 A HN 0.618 nan 8.150 nan 0.000 0.497 189 L N 1.956 123.290 121.223 0.186 0.000 2.371 189 L HA 0.676 5.016 4.340 0.000 0.000 0.262 189 L C -1.125 175.853 176.870 0.180 0.000 1.006 189 L CA -0.945 53.985 54.840 0.149 0.000 0.818 189 L CB 2.495 44.624 42.059 0.117 0.000 1.354 189 L HN 0.404 nan 8.230 nan 0.000 0.415 190 V N 3.386 123.389 119.914 0.149 0.000 2.532 190 V HA 0.426 4.546 4.120 0.000 0.000 0.294 190 V C -0.318 175.848 176.094 0.120 0.000 1.036 190 V CA -0.380 62.012 62.300 0.153 0.000 0.876 190 V CB 1.826 33.742 31.823 0.155 0.000 1.012 190 V HN 0.485 nan 8.190 nan 0.000 0.432 191 L N 3.744 125.031 121.223 0.107 0.000 2.352 191 L HA 0.723 5.063 4.340 0.000 0.000 0.269 191 L C -0.121 176.810 176.870 0.103 0.000 1.034 191 L CA -0.888 54.010 54.840 0.097 0.000 0.806 191 L CB 1.502 43.607 42.059 0.077 0.000 1.244 191 L HN 0.440 nan 8.230 nan 0.000 0.447 192 K N 1.820 122.283 120.400 0.105 0.000 2.324 192 K HA 0.620 4.940 4.320 0.000 0.000 0.253 192 K C -1.246 175.416 176.600 0.104 0.000 0.932 192 K CA -0.780 55.570 56.287 0.106 0.000 0.799 192 K CB 2.468 35.036 32.500 0.114 0.000 1.154 192 K HN 0.555 nan 8.250 nan 0.000 0.425 193 Q N 1.739 121.604 119.800 0.108 0.000 2.421 193 Q HA 0.374 4.715 4.340 0.000 0.000 0.280 193 Q C -2.653 173.434 176.000 0.146 0.000 1.085 193 Q CA -2.339 53.536 55.803 0.120 0.000 0.807 193 Q CB 2.599 31.403 28.738 0.110 0.000 1.405 193 Q HN 0.373 nan 8.270 nan 0.000 0.419 194 P HA -0.006 nan 4.420 nan 0.000 0.266 194 P C 0.105 177.506 177.300 0.169 0.000 1.195 194 P CA 0.488 63.713 63.100 0.209 0.000 0.768 194 P CB 0.806 32.700 31.700 0.324 0.000 0.838 195 I N 0.734 121.345 120.570 0.069 0.000 2.830 195 I HA 0.006 4.176 4.170 0.000 0.000 0.263 195 I C 1.613 177.638 176.117 -0.152 0.000 1.230 195 I CA 1.222 62.524 61.300 0.004 0.000 1.480 195 I CB -0.761 37.233 38.000 -0.010 0.000 1.095 195 I HN 0.669 nan 8.210 nan 0.000 0.455 196 G N 0.605 109.084 108.800 -0.535 0.000 2.464 196 G HA2 -0.199 3.762 3.960 0.000 0.000 0.216 196 G HA3 -0.199 3.762 3.960 0.000 0.000 0.216 196 G C -0.275 174.101 174.900 -0.873 0.000 1.186 196 G CA -0.408 43.838 45.100 -1.422 0.000 1.010 196 G HN -0.055 nan 8.290 nan 0.000 0.585 197 V N 1.354 120.962 119.914 -0.510 0.000 2.843 197 V HA 0.492 4.612 4.120 0.000 0.000 0.305 197 V C 1.052 177.078 176.094 -0.113 0.000 1.065 197 V CA 0.792 62.955 62.300 -0.229 0.000 1.116 197 V CB 0.915 32.713 31.823 -0.041 0.000 0.968 197 V HN 2.130 nan 8.190 nan 0.000 0.487 198 A N 3.429 126.214 122.820 -0.059 0.000 2.375 198 A HA 0.813 5.133 4.320 0.000 0.000 0.295 198 A C -0.188 177.405 177.584 0.015 0.000 1.066 198 A CA -0.253 51.793 52.037 0.016 0.000 0.722 198 A CB 1.284 20.361 19.000 0.128 0.000 1.206 198 A HN 1.327 nan 8.150 nan 0.000 0.435 199 A N 1.770 124.600 122.820 0.017 0.000 2.366 199 A HA 0.628 4.948 4.320 0.000 0.000 0.272 199 A C -0.370 177.240 177.584 0.045 0.000 1.135 199 A CA -0.238 51.806 52.037 0.011 0.000 0.804 199 A CB 0.284 19.284 19.000 -0.001 0.000 1.064 199 A HN 1.331 nan 8.150 nan 0.000 0.499 200 V N 4.594 124.533 119.914 0.043 0.000 2.443 200 V HA 0.381 4.501 4.120 0.000 0.000 0.293 200 V C -0.429 175.722 176.094 0.095 0.000 1.021 200 V CA -0.086 62.263 62.300 0.082 0.000 0.848 200 V CB 1.101 32.970 31.823 0.076 0.000 0.998 200 V HN 0.755 nan 8.190 nan 0.000 0.424 201 I N 4.460 125.132 120.570 0.169 0.000 2.433 201 I HA 0.657 4.828 4.170 0.000 0.000 0.292 201 I C 0.181 176.477 176.117 0.299 0.000 1.001 201 I CA -0.313 61.112 61.300 0.209 0.000 1.119 201 I CB 2.443 40.541 38.000 0.164 0.000 1.289 201 I HN 0.720 nan 8.210 nan 0.000 0.438 202 T N 3.479 118.160 114.554 0.212 0.000 2.876 202 T HA 0.593 4.943 4.350 0.000 0.000 0.289 202 T C -2.586 172.212 174.700 0.163 0.000 1.014 202 T CA -2.045 60.149 62.100 0.156 0.000 0.986 202 T CB 2.108 71.043 68.868 0.111 0.000 1.021 202 T HN 0.264 nan 8.240 nan 0.000 0.458 203 P HA 0.070 nan 4.420 nan 0.000 0.274 203 P C 0.790 178.161 177.300 0.118 0.000 1.264 203 P CA -0.508 62.638 63.100 0.076 0.000 0.795 203 P CB 0.756 32.397 31.700 -0.098 0.000 1.064 204 W N 1.400 122.748 121.300 0.081 0.000 2.588 204 W HA -0.047 4.613 4.660 0.000 0.000 0.277 204 W C 1.020 177.591 176.519 0.086 0.000 1.221 204 W CA 0.843 58.238 57.345 0.082 0.000 1.355 204 W CB -2.108 27.386 29.460 0.057 0.000 1.083 204 W HN 0.250 nan 8.180 nan 0.000 0.581 205 N N 0.938 118.920 118.700 -1.198 0.000 2.348 205 N HA -0.194 4.546 4.740 0.000 0.000 0.185 205 N C 0.043 175.274 175.510 -0.466 0.000 1.019 205 N CA 1.260 53.634 53.050 -1.126 0.000 0.880 205 N CB -0.934 36.850 38.487 -1.172 0.000 0.965 205 N HN 0.048 nan 8.380 nan 0.000 0.437 206 F N -0.360 119.448 119.950 -0.236 0.000 2.566 206 F HA 0.378 4.905 4.527 0.000 0.000 0.347 206 F C -1.817 173.974 175.800 -0.015 0.000 1.515 206 F CA -2.396 55.556 58.000 -0.080 0.000 1.103 206 F CB 1.439 40.406 39.000 -0.055 0.000 1.385 206 F HN -0.115 nan 8.300 nan 0.000 0.560 207 P HA -0.192 nan 4.420 nan 0.000 0.228 207 P C 1.140 178.522 177.300 0.136 0.000 1.143 207 P CA 1.348 64.534 63.100 0.143 0.000 0.771 207 P CB 0.680 32.476 31.700 0.161 0.000 0.764 208 S N -1.802 113.971 115.700 0.123 0.000 3.171 208 S HA 0.332 4.802 4.470 0.000 0.000 0.258 208 S C 1.928 176.572 174.600 0.074 0.000 1.083 208 S CA 0.501 58.758 58.200 0.094 0.000 0.801 208 S CB -0.669 62.571 63.200 0.068 0.000 0.831 208 S HN 0.085 nan 8.310 nan 0.000 0.462 209 A N 2.198 125.097 122.820 0.131 0.000 1.972 209 A HA 0.048 4.368 4.320 0.000 0.000 0.219 209 A C 2.008 179.576 177.584 -0.026 0.000 1.169 209 A CA 1.360 53.448 52.037 0.086 0.000 0.635 209 A CB -0.535 18.596 19.000 0.217 0.000 0.810 209 A HN 0.505 nan 8.150 nan 0.000 0.446 210 M N -0.576 119.043 119.600 0.032 0.000 2.394 210 M HA 0.110 4.590 4.480 0.000 0.000 0.264 210 M C 1.793 178.063 176.300 -0.049 0.000 1.073 210 M CA 0.914 56.185 55.300 -0.048 0.000 1.111 210 M CB -0.959 31.645 32.600 0.006 0.000 1.401 210 M HN 0.453 nan 8.290 nan 0.000 0.448 211 I N -1.652 118.920 120.570 0.004 0.000 2.731 211 I HA -0.141 4.029 4.170 0.000 0.000 0.260 211 I C 2.404 178.502 176.117 -0.032 0.000 1.138 211 I CA 0.863 62.187 61.300 0.041 0.000 1.461 211 I CB -0.437 37.643 38.000 0.134 0.000 1.128 211 I HN 0.216 nan 8.210 nan 0.000 0.438 212 T N 1.596 116.093 114.554 -0.095 0.000 2.770 212 T HA -0.163 4.187 4.350 0.000 0.000 0.263 212 T C 2.119 176.676 174.700 -0.240 0.000 1.039 212 T CA 1.614 63.615 62.100 -0.164 0.000 1.142 212 T CB -0.115 68.683 68.868 -0.118 0.000 0.868 212 T HN 0.388 nan 8.240 nan 0.000 0.435 213 R N 0.584 120.789 120.500 -0.492 0.000 2.120 213 R HA -0.036 4.304 4.340 0.000 0.000 0.234 213 R C 2.186 178.193 176.300 -0.489 0.000 1.123 213 R CA 1.438 56.958 56.100 -0.967 0.000 0.975 213 R CB -0.219 29.021 30.300 -1.766 0.000 0.866 213 R HN 0.346 nan 8.270 nan 0.000 0.446 214 K N 0.673 120.881 120.400 -0.320 0.000 2.029 214 K HA 0.052 4.372 4.320 0.000 0.000 0.205 214 K C 2.137 178.537 176.600 -0.334 0.000 1.042 214 K CA 1.012 57.178 56.287 -0.202 0.000 0.949 214 K CB -0.184 32.289 32.500 -0.045 0.000 0.740 214 K HN -0.079 nan 8.250 nan 0.000 0.442 215 V N 1.694 121.484 119.914 -0.206 0.000 2.392 215 V HA -0.225 3.896 4.120 0.000 0.000 0.249 215 V C 2.311 178.257 176.094 -0.247 0.000 1.059 215 V CA 2.236 64.438 62.300 -0.164 0.000 1.051 215 V CB -1.007 30.862 31.823 0.077 0.000 0.658 215 V HN 0.580 nan 8.190 nan 0.000 0.455 216 G N -0.416 108.228 108.800 -0.260 0.000 2.514 216 G HA2 -0.287 3.674 3.960 0.000 0.000 0.217 216 G HA3 -0.287 3.674 3.960 0.000 0.000 0.217 216 G C 1.797 176.400 174.900 -0.496 0.000 1.198 216 G CA 1.239 46.243 45.100 -0.160 0.000 0.780 216 G HN 0.624 nan 8.290 nan 0.000 0.565 217 A N 1.230 123.218 122.820 -1.386 0.000 1.865 217 A HA 0.183 4.504 4.320 0.000 0.000 0.217 217 A C 2.895 179.919 177.584 -0.933 0.000 1.191 217 A CA 2.760 53.865 52.037 -1.553 0.000 0.623 217 A CB -1.158 16.828 19.000 -1.689 0.000 0.826 217 A HN 1.089 nan 8.150 nan 0.000 0.444 218 A N -0.545 121.469 122.820 -1.343 0.000 1.894 218 A HA -0.215 4.105 4.320 0.000 0.000 0.220 218 A C 1.973 179.308 177.584 -0.415 0.000 1.237 218 A CA 2.222 53.453 52.037 -1.344 0.000 0.660 218 A CB -0.828 17.651 19.000 -0.868 0.000 0.835 218 A HN 0.481 nan 8.150 nan 0.000 0.461 219 L N -0.766 120.349 121.223 -0.180 0.000 2.376 219 L HA 0.026 4.366 4.340 0.000 0.000 0.219 219 L C 2.867 179.919 176.870 0.304 0.000 1.133 219 L CA 1.414 56.375 54.840 0.203 0.000 0.816 219 L CB -0.957 41.236 42.059 0.222 0.000 0.933 219 L HN 0.437 nan 8.230 nan 0.000 0.449 220 A N -0.317 122.547 122.820 0.074 0.000 1.877 220 A HA -0.081 4.239 4.320 0.000 0.000 0.216 220 A C 2.192 179.839 177.584 0.106 0.000 1.186 220 A CA 1.499 53.603 52.037 0.113 0.000 0.620 220 A CB -0.724 18.346 19.000 0.116 0.000 0.822 220 A HN 0.324 nan 8.150 nan 0.000 0.443 221 A N -1.039 121.832 122.820 0.086 0.000 2.291 221 A HA 0.435 4.756 4.320 0.000 0.000 0.220 221 A C 1.412 179.103 177.584 0.178 0.000 1.262 221 A CA 0.864 52.977 52.037 0.127 0.000 0.867 221 A CB -1.456 17.640 19.000 0.161 0.000 0.888 221 A HN 1.983 nan 8.150 nan 0.000 0.487 222 G N -1.110 107.842 108.800 0.253 0.000 2.351 222 G HA2 -0.218 3.742 3.960 0.000 0.000 0.297 222 G HA3 -0.218 3.742 3.960 0.000 0.000 0.297 222 G C 0.036 175.296 174.900 0.600 0.000 1.054 222 G CA 0.149 45.499 45.100 0.416 0.000 1.123 222 G HN 0.628 nan 8.290 nan 0.000 0.512 223 C N -0.323 119.224 119.300 0.413 0.000 2.668 223 C HA 0.988 5.448 4.460 0.000 0.000 0.355 223 C C 0.721 175.657 174.990 -0.089 0.000 1.277 223 C CA 0.052 59.107 59.018 0.062 0.000 1.787 223 C CB 1.777 29.499 27.740 -0.030 0.000 2.233 223 C HN 1.017 nan 8.230 nan 0.000 0.495 224 T N -0.384 114.045 114.554 -0.209 0.000 2.856 224 T HA 0.722 5.072 4.350 0.000 0.000 0.283 224 T C -0.711 173.895 174.700 -0.157 0.000 1.008 224 T CA -0.504 61.464 62.100 -0.220 0.000 0.997 224 T CB 1.211 69.987 68.868 -0.153 0.000 0.992 224 T HN 1.049 nan 8.240 nan 0.000 0.454 225 V N -0.297 119.536 119.914 -0.136 0.000 2.735 225 V HA 0.892 5.012 4.120 0.000 0.000 0.310 225 V C -0.782 175.232 176.094 -0.135 0.000 1.061 225 V CA -0.992 61.256 62.300 -0.088 0.000 0.913 225 V CB 1.726 33.538 31.823 -0.019 0.000 1.005 225 V HN 0.814 nan 8.190 nan 0.000 0.428 226 V N 4.557 124.406 119.914 -0.108 0.000 2.409 226 V HA 0.552 4.672 4.120 0.000 0.000 0.291 226 V C -0.258 175.773 176.094 -0.104 0.000 1.020 226 V CA -0.404 61.818 62.300 -0.131 0.000 0.848 226 V CB 1.768 33.538 31.823 -0.089 0.000 0.990 226 V HN 0.816 nan 8.190 nan 0.000 0.430 227 V N 5.353 125.180 119.914 -0.146 0.000 2.409 227 V HA 0.480 4.600 4.120 0.000 0.000 0.291 227 V C 0.094 176.171 176.094 -0.027 0.000 1.020 227 V CA -0.835 61.422 62.300 -0.071 0.000 0.848 227 V CB 1.821 33.594 31.823 -0.083 0.000 0.990 227 V HN 0.707 nan 8.190 nan 0.000 0.430 228 K N 7.892 128.297 120.400 0.009 0.000 2.357 228 K HA 0.408 4.728 4.320 0.000 0.000 0.251 228 K C -2.589 174.046 176.600 0.059 0.000 1.069 228 K CA -1.916 54.383 56.287 0.021 0.000 0.994 228 K CB 1.749 34.246 32.500 -0.004 0.000 1.411 228 K HN 0.396 nan 8.250 nan 0.000 0.450 229 P HA 0.120 nan 4.420 nan 0.000 0.277 229 P C -0.728 176.640 177.300 0.114 0.000 1.271 229 P CA -0.518 62.652 63.100 0.118 0.000 0.795 229 P CB 0.675 32.458 31.700 0.137 0.000 1.101 230 A N 1.755 124.669 122.820 0.155 0.000 2.396 230 A HA 0.096 4.416 4.320 0.000 0.000 0.279 230 A C 1.527 179.202 177.584 0.151 0.000 1.165 230 A CA -0.410 51.725 52.037 0.163 0.000 0.824 230 A CB -0.383 18.780 19.000 0.271 0.000 1.100 230 A HN 0.644 nan 8.150 nan 0.000 0.516 231 E N 2.522 122.751 120.200 0.049 0.000 2.393 231 E HA -0.236 4.114 4.350 0.000 0.000 0.201 231 E C 0.204 176.933 176.600 0.215 0.000 1.025 231 E CA 1.546 57.994 56.400 0.080 0.000 0.856 231 E CB -0.221 29.237 29.700 -0.403 0.000 0.771 231 E HN 0.762 nan 8.360 nan 0.000 0.526 232 D N 1.270 121.766 120.400 0.160 0.000 2.097 232 D HA -0.068 4.572 4.640 0.000 0.000 0.197 232 D C 0.586 177.041 176.300 0.259 0.000 0.984 232 D CA 2.103 56.192 54.000 0.147 0.000 0.826 232 D CB 0.170 41.006 40.800 0.060 0.000 0.973 232 D HN 0.378 nan 8.370 nan 0.000 0.460 233 T N -1.296 113.439 114.554 0.303 0.000 3.226 233 T HA 0.312 4.662 4.350 0.000 0.000 0.378 233 T C -2.369 172.500 174.700 0.282 0.000 1.380 233 T CA -1.364 60.934 62.100 0.331 0.000 1.396 233 T CB 2.308 71.366 68.868 0.318 0.000 1.044 233 T HN -0.108 nan 8.240 nan 0.000 0.586 234 P HA 0.235 nan 4.420 nan 0.000 0.260 234 P C 1.028 178.341 177.300 0.020 0.000 1.222 234 P CA -0.194 62.961 63.100 0.092 0.000 0.843 234 P CB 0.064 31.788 31.700 0.040 0.000 1.159 235 F N 1.431 121.463 119.950 0.137 0.000 2.134 235 F HA -0.122 4.406 4.527 0.000 0.000 0.299 235 F C 2.532 178.408 175.800 0.128 0.000 1.097 235 F CA 1.556 59.621 58.000 0.108 0.000 1.264 235 F CB -1.652 37.390 39.000 0.070 0.000 1.001 235 F HN -0.117 nan 8.300 nan 0.000 0.479 236 S N -0.094 115.792 115.700 0.310 0.000 2.419 236 S HA -0.171 4.299 4.470 0.000 0.000 0.235 236 S C 2.269 177.005 174.600 0.228 0.000 1.019 236 S CA 0.901 59.236 58.200 0.224 0.000 0.982 236 S CB -0.597 62.708 63.200 0.175 0.000 0.789 236 S HN 0.393 nan 8.310 nan 0.000 0.490 237 A N 1.079 124.042 122.820 0.238 0.000 1.929 237 A HA 0.126 4.446 4.320 0.000 0.000 0.216 237 A C 2.039 179.835 177.584 0.353 0.000 1.176 237 A CA 0.843 53.049 52.037 0.283 0.000 0.628 237 A CB -0.446 18.688 19.000 0.222 0.000 0.816 237 A HN 0.453 nan 8.150 nan 0.000 0.444 238 L N -0.940 120.458 121.223 0.291 0.000 2.131 238 L HA -0.062 4.279 4.340 0.000 0.000 0.206 238 L C 3.046 180.129 176.870 0.354 0.000 1.087 238 L CA 0.766 55.821 54.840 0.358 0.000 0.767 238 L CB -0.460 41.756 42.059 0.261 0.000 0.917 238 L HN 0.412 nan 8.230 nan 0.000 0.441 239 A N 0.443 123.426 122.820 0.272 0.000 1.908 239 A HA -0.189 4.131 4.320 0.000 0.000 0.218 239 A C 2.245 179.982 177.584 0.255 0.000 1.181 239 A CA 1.454 53.626 52.037 0.224 0.000 0.627 239 A CB -0.689 18.422 19.000 0.184 0.000 0.818 239 A HN 0.320 nan 8.150 nan 0.000 0.445 240 L N -0.813 120.587 121.223 0.296 0.000 1.955 240 L HA -0.263 4.077 4.340 0.000 0.000 0.213 240 L C 3.154 180.262 176.870 0.396 0.000 1.072 240 L CA 1.316 56.380 54.840 0.373 0.000 0.755 240 L CB -0.852 41.394 42.059 0.311 0.000 0.888 240 L HN 0.453 nan 8.230 nan 0.000 0.432 241 A N 0.199 123.289 122.820 0.449 0.000 1.923 241 A HA -0.386 3.935 4.320 0.000 0.000 0.222 241 A C 2.147 179.642 177.584 -0.149 0.000 1.258 241 A CA 2.597 54.808 52.037 0.290 0.000 0.670 241 A CB -0.847 18.318 19.000 0.274 0.000 0.834 241 A HN 0.527 nan 8.150 nan 0.000 0.470 242 E N -0.199 120.047 120.200 0.078 0.000 2.058 242 E HA -0.167 4.183 4.350 0.000 0.000 0.194 242 E C 1.845 178.436 176.600 -0.015 0.000 0.997 242 E CA 1.434 57.883 56.400 0.083 0.000 0.801 242 E CB -0.372 29.454 29.700 0.210 0.000 0.746 242 E HN 0.434 nan 8.360 nan 0.000 0.450 243 L N 0.206 121.477 121.223 0.081 0.000 2.083 243 L HA -0.087 4.253 4.340 0.000 0.000 0.209 243 L C 2.428 179.136 176.870 -0.269 0.000 1.083 243 L CA 1.684 56.585 54.840 0.102 0.000 0.752 243 L CB -1.606 40.703 42.059 0.416 0.000 0.899 243 L HN 0.300 nan 8.230 nan 0.000 0.433 244 A N 0.280 122.699 122.820 -0.667 0.000 1.898 244 A HA -0.188 4.132 4.320 0.000 0.000 0.216 244 A C 2.543 179.716 177.584 -0.685 0.000 1.181 244 A CA 1.912 53.054 52.037 -1.491 0.000 0.620 244 A CB -0.545 17.461 19.000 -1.658 0.000 0.819 244 A HN 0.559 nan 8.150 nan 0.000 0.442 245 S N -0.064 115.395 115.700 -0.401 0.000 2.348 245 S HA -0.290 4.180 4.470 0.000 0.000 0.221 245 S C 2.002 176.506 174.600 -0.159 0.000 1.033 245 S CA 1.502 59.571 58.200 -0.219 0.000 1.010 245 S CB -0.804 62.257 63.200 -0.232 0.000 0.891 245 S HN 0.665 nan 8.310 nan 0.000 0.442 246 Q N 1.460 121.178 119.800 -0.138 0.000 2.112 246 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 246 Q C 2.607 178.562 176.000 -0.074 0.000 0.987 246 Q CA 1.513 57.275 55.803 -0.069 0.000 0.858 246 Q CB -0.645 28.076 28.738 -0.029 0.000 0.905 246 Q HN 0.792 nan 8.270 nan 0.000 0.420 247 A N 0.139 122.871 122.820 -0.145 0.000 2.019 247 A HA 0.018 4.338 4.320 0.000 0.000 0.219 247 A C 1.633 179.177 177.584 -0.067 0.000 1.164 247 A CA 1.446 53.424 52.037 -0.098 0.000 0.644 247 A CB -0.476 18.408 19.000 -0.194 0.000 0.805 247 A HN 0.554 nan 8.150 nan 0.000 0.449 248 G N -1.664 107.073 108.800 -0.104 0.000 2.135 248 G HA2 -0.121 3.839 3.960 0.000 0.000 0.183 248 G HA3 -0.121 3.839 3.960 0.000 0.000 0.183 248 G C -0.134 174.752 174.900 -0.024 0.000 1.004 248 G CA -0.145 44.931 45.100 -0.040 0.000 0.677 248 G HN 0.301 nan 8.290 nan 0.000 0.512 249 I N 1.320 121.821 120.570 -0.115 0.000 2.587 249 I HA 0.180 4.350 4.170 0.000 0.000 0.284 249 I C -1.525 174.565 176.117 -0.045 0.000 1.134 249 I CA -2.390 58.855 61.300 -0.092 0.000 1.410 249 I CB -0.178 37.640 38.000 -0.302 0.000 1.392 249 I HN -0.081 nan 8.210 nan 0.000 0.545 250 P HA 0.005 nan 4.420 nan 0.000 0.262 250 P C -0.076 177.189 177.300 -0.058 0.000 1.182 250 P CA 0.284 63.408 63.100 0.041 0.000 0.761 250 P CB 0.350 32.159 31.700 0.181 0.000 0.795 251 S N 2.676 118.343 115.700 -0.054 0.000 2.642 251 S HA 0.212 4.682 4.470 0.000 0.000 0.308 251 S C 1.647 176.147 174.600 -0.166 0.000 1.255 251 S CA 1.291 59.418 58.200 -0.122 0.000 1.057 251 S CB -0.554 62.578 63.200 -0.112 0.000 0.785 251 S HN 0.922 nan 8.310 nan 0.000 0.500 252 G N 1.663 110.309 108.800 -0.256 0.000 2.199 252 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 252 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 252 G C 0.715 175.478 174.900 -0.229 0.000 0.982 252 G CA 0.160 45.117 45.100 -0.239 0.000 0.632 252 G HN 0.634 nan 8.290 nan 0.000 0.529 253 V N -0.892 118.855 119.914 -0.277 0.000 2.591 253 V HA 0.224 4.344 4.120 0.000 0.000 0.249 253 V C 0.902 176.844 176.094 -0.252 0.000 1.053 253 V CA 1.914 63.955 62.300 -0.432 0.000 1.068 253 V CB -0.145 31.179 31.823 -0.832 0.000 0.689 253 V HN 0.593 nan 8.190 nan 0.000 0.462 254 Y N 1.796 121.935 120.300 -0.268 0.000 2.322 254 Y HA 0.524 5.074 4.550 0.000 0.000 0.324 254 Y C -0.611 175.240 175.900 -0.082 0.000 1.027 254 Y CA -1.409 56.617 58.100 -0.123 0.000 1.179 254 Y CB 0.857 39.289 38.460 -0.047 0.000 1.136 254 Y HN 0.137 nan 8.280 nan 0.000 0.449 255 N N 4.426 122.752 118.700 -0.624 0.000 2.328 255 N HA 0.707 5.447 4.740 0.000 0.000 0.299 255 N C -1.675 173.506 175.510 -0.549 0.000 1.179 255 N CA -0.706 52.027 53.050 -0.527 0.000 0.793 255 N CB 2.653 40.924 38.487 -0.361 0.000 1.366 255 N HN 0.302 nan 8.380 nan 0.000 0.493 256 V N 0.909 120.665 119.914 -0.263 0.000 2.709 256 V HA 0.532 4.652 4.120 0.000 0.000 0.308 256 V C -0.131 175.955 176.094 -0.013 0.000 1.062 256 V CA -0.862 61.376 62.300 -0.104 0.000 0.901 256 V CB 1.836 33.693 31.823 0.057 0.000 1.003 256 V HN 0.687 nan 8.190 nan 0.000 0.425 257 I N 1.187 121.757 120.570 0.001 0.000 2.796 257 I HA 0.514 4.684 4.170 0.000 0.000 0.279 257 I C -2.907 173.250 176.117 0.066 0.000 1.289 257 I CA -1.963 59.353 61.300 0.027 0.000 1.021 257 I CB 1.356 39.349 38.000 -0.013 0.000 1.414 257 I HN 0.343 nan 8.210 nan 0.000 0.562 258 P HA 0.083 nan 4.420 nan 0.000 0.266 258 P C -0.485 176.961 177.300 0.242 0.000 1.193 258 P CA 0.129 63.363 63.100 0.223 0.000 0.770 258 P CB 0.515 32.383 31.700 0.280 0.000 0.836 259 C N 0.390 119.722 119.300 0.053 0.000 3.199 259 C HA 0.642 5.102 4.460 0.000 0.000 0.392 259 C C 0.122 174.735 174.990 -0.628 0.000 1.050 259 C CA -0.580 58.335 59.018 -0.172 0.000 1.222 259 C CB 0.695 28.390 27.740 -0.074 0.000 1.595 259 C HN 0.663 nan 8.230 nan 0.000 0.560 260 S N 2.948 118.136 115.700 -0.852 0.000 2.671 260 S HA 0.491 4.961 4.470 0.000 0.000 0.272 260 S C 1.461 175.860 174.600 -0.334 0.000 1.174 260 S CA 0.033 57.774 58.200 -0.764 0.000 1.004 260 S CB 0.552 63.361 63.200 -0.651 0.000 1.077 260 S HN 1.242 nan 8.310 nan 0.000 0.553 261 R N 1.022 121.383 120.500 -0.232 0.000 2.112 261 R HA -0.174 4.167 4.340 0.000 0.000 0.242 261 R C 1.640 177.879 176.300 -0.102 0.000 1.137 261 R CA 1.521 57.542 56.100 -0.131 0.000 0.944 261 R CB -0.947 29.299 30.300 -0.090 0.000 0.857 261 R HN 0.481 nan 8.270 nan 0.000 0.435 262 K N 0.497 120.843 120.400 -0.091 0.000 2.163 262 K HA -0.165 4.155 4.320 0.000 0.000 0.210 262 K C 1.263 177.828 176.600 -0.059 0.000 1.048 262 K CA 1.765 58.016 56.287 -0.060 0.000 0.928 262 K CB -0.451 32.024 32.500 -0.043 0.000 0.716 262 K HN 0.498 nan 8.250 nan 0.000 0.459 263 N N -0.905 117.748 118.700 -0.079 0.000 2.197 263 N HA 0.119 4.859 4.740 0.000 0.000 0.201 263 N C 1.353 176.817 175.510 -0.077 0.000 1.148 263 N CA 0.594 53.603 53.050 -0.067 0.000 0.883 263 N CB 0.506 38.960 38.487 -0.055 0.000 1.012 263 N HN 0.100 nan 8.380 nan 0.000 0.507 264 A N 1.737 124.502 122.820 -0.092 0.000 1.986 264 A HA -0.173 4.147 4.320 0.000 0.000 0.220 264 A C 2.151 179.692 177.584 -0.071 0.000 1.171 264 A CA 1.389 53.374 52.037 -0.087 0.000 0.640 264 A CB -0.205 18.742 19.000 -0.088 0.000 0.811 264 A HN 0.191 nan 8.150 nan 0.000 0.451 265 K N -0.838 119.527 120.400 -0.058 0.000 2.044 265 K HA -0.070 4.251 4.320 0.000 0.000 0.204 265 K C 2.032 178.596 176.600 -0.060 0.000 1.049 265 K CA 1.320 57.581 56.287 -0.044 0.000 0.945 265 K CB -0.144 32.340 32.500 -0.028 0.000 0.724 265 K HN 0.365 nan 8.250 nan 0.000 0.440 266 E N 0.881 121.043 120.200 -0.063 0.000 2.000 266 E HA -0.157 4.193 4.350 0.000 0.000 0.199 266 E C 2.041 178.587 176.600 -0.091 0.000 1.011 266 E CA 1.123 57.478 56.400 -0.075 0.000 0.836 266 E CB -0.745 28.920 29.700 -0.058 0.000 0.778 266 E HN -0.065 nan 8.360 nan 0.000 0.462 267 V N 1.185 121.053 119.914 -0.076 0.000 2.363 267 V HA -0.318 3.802 4.120 0.000 0.000 0.254 267 V C 2.161 178.200 176.094 -0.091 0.000 1.074 267 V CA 2.034 64.288 62.300 -0.075 0.000 1.069 267 V CB -1.509 30.277 31.823 -0.062 0.000 0.659 267 V HN 0.458 nan 8.190 nan 0.000 0.455 268 G N 1.160 109.902 108.800 -0.096 0.000 2.764 268 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 268 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 268 G C 1.356 176.179 174.900 -0.129 0.000 1.259 268 G CA 1.336 46.375 45.100 -0.102 0.000 0.793 268 G HN 0.728 nan 8.290 nan 0.000 0.633 269 E N 0.877 120.936 120.200 -0.236 0.000 2.150 269 E HA 0.095 4.445 4.350 0.000 0.000 0.193 269 E C 2.669 179.144 176.600 -0.208 0.000 0.985 269 E CA 0.929 57.097 56.400 -0.387 0.000 0.814 269 E CB -0.457 28.794 29.700 -0.748 0.000 0.752 269 E HN 0.406 nan 8.360 nan 0.000 0.466 270 A N 2.836 125.563 122.820 -0.154 0.000 1.896 270 A HA -0.238 4.083 4.320 0.000 0.000 0.220 270 A C 2.432 179.966 177.584 -0.083 0.000 1.206 270 A CA 2.298 54.272 52.037 -0.105 0.000 0.647 270 A CB -0.963 17.987 19.000 -0.084 0.000 0.828 270 A HN 0.552 nan 8.150 nan 0.000 0.455 271 I N -4.315 116.209 120.570 -0.076 0.000 3.228 271 I HA 0.033 4.203 4.170 0.000 0.000 0.279 271 I C 1.574 177.665 176.117 -0.044 0.000 1.221 271 I CA 0.699 61.966 61.300 -0.055 0.000 1.458 271 I CB -0.419 37.552 38.000 -0.049 0.000 1.105 271 I HN 0.180 nan 8.210 nan 0.000 0.445 272 C N 1.347 120.616 119.300 -0.051 0.000 2.613 272 C HA 0.232 4.692 4.460 0.000 0.000 0.273 272 C C 2.052 177.036 174.990 -0.010 0.000 1.304 272 C CA 0.670 59.677 59.018 -0.018 0.000 1.702 272 C CB -1.469 26.279 27.740 0.013 0.000 1.792 272 C HN 0.607 nan 8.230 nan 0.000 0.588 273 T N -2.055 112.474 114.554 -0.042 0.000 3.176 273 T HA 0.038 4.388 4.350 0.000 0.000 0.259 273 T C 0.238 174.919 174.700 -0.031 0.000 0.978 273 T CA -0.044 62.035 62.100 -0.035 0.000 1.050 273 T CB -0.221 68.601 68.868 -0.076 0.000 1.136 273 T HN 0.288 nan 8.240 nan 0.000 0.465 274 D N 4.337 124.711 120.400 -0.042 0.000 2.819 274 D HA -0.048 4.592 4.640 0.000 0.000 0.236 274 D C -1.336 174.949 176.300 -0.025 0.000 1.181 274 D CA -1.123 52.854 54.000 -0.039 0.000 0.855 274 D CB 1.113 41.888 40.800 -0.041 0.000 1.146 274 D HN 0.150 nan 8.370 nan 0.000 0.540 275 P HA -0.139 nan 4.420 nan 0.000 0.229 275 P C 1.428 178.728 177.300 -0.001 0.000 1.150 275 P CA 0.641 63.732 63.100 -0.014 0.000 0.765 275 P CB 0.218 31.902 31.700 -0.026 0.000 0.783 276 L N -1.091 120.127 121.223 -0.009 0.000 2.492 276 L HA 0.064 4.404 4.340 0.000 0.000 0.223 276 L C 0.926 177.872 176.870 0.127 0.000 1.132 276 L CA 0.176 55.052 54.840 0.061 0.000 0.850 276 L CB -0.085 41.972 42.059 -0.002 0.000 0.966 276 L HN -0.236 nan 8.230 nan 0.000 0.454 277 V N 0.191 120.134 119.914 0.048 0.000 2.389 277 V HA 0.073 4.193 4.120 0.000 0.000 0.264 277 V C 0.976 177.080 176.094 0.017 0.000 1.049 277 V CA 0.189 62.503 62.300 0.023 0.000 0.932 277 V CB 1.209 33.033 31.823 0.002 0.000 1.011 277 V HN 0.180 nan 8.190 nan 0.000 0.475 278 S N 3.485 119.188 115.700 0.004 0.000 2.556 278 S HA 0.191 4.661 4.470 0.000 0.000 0.216 278 S C 0.435 175.023 174.600 -0.020 0.000 0.970 278 S CA -0.195 58.005 58.200 0.001 0.000 0.912 278 S CB 0.052 63.253 63.200 0.001 0.000 0.790 278 S HN 0.735 nan 8.310 nan 0.000 0.504 279 K N 0.894 121.278 120.400 -0.026 0.000 2.536 279 K HA 0.634 4.954 4.320 0.000 0.000 0.269 279 K C -2.146 174.445 176.600 -0.016 0.000 0.965 279 K CA -0.556 55.708 56.287 -0.038 0.000 0.860 279 K CB 1.177 33.640 32.500 -0.061 0.000 1.423 279 K HN 0.009 nan 8.250 nan 0.000 0.438 280 I N 2.181 122.737 120.570 -0.023 0.000 2.534 280 I HA 0.285 4.455 4.170 0.000 0.000 0.286 280 I C -1.085 175.048 176.117 0.027 0.000 1.094 280 I CA -0.639 60.669 61.300 0.013 0.000 1.055 280 I CB 2.422 40.432 38.000 0.017 0.000 1.225 280 I HN 0.501 nan 8.210 nan 0.000 0.435 281 S N 6.076 121.820 115.700 0.074 0.000 2.478 281 S HA 0.709 5.179 4.470 0.000 0.000 0.312 281 S C -1.055 173.659 174.600 0.190 0.000 1.094 281 S CA -0.455 57.801 58.200 0.094 0.000 1.081 281 S CB 1.548 64.818 63.200 0.116 0.000 1.007 281 S HN 0.419 nan 8.310 nan 0.000 0.475 282 F N 1.913 121.859 119.950 -0.007 0.000 2.608 282 F HA 0.618 5.145 4.527 0.000 0.000 0.309 282 F C -1.095 174.701 175.800 -0.007 0.000 1.103 282 F CA -0.395 57.604 58.000 -0.002 0.000 0.954 282 F CB 1.717 40.717 39.000 0.001 0.000 1.267 282 F HN 0.407 nan 8.300 nan 0.000 0.444 283 T N 4.085 118.071 114.554 -0.948 0.000 2.890 283 T HA 0.793 5.143 4.350 0.000 0.000 0.295 283 T C -0.213 173.753 174.700 -1.223 0.000 0.993 283 T CA -0.184 61.371 62.100 -0.908 0.000 0.979 283 T CB 1.082 69.728 68.868 -0.369 0.000 0.967 283 T HN 1.145 nan 8.240 nan 0.000 0.441 284 G N 1.806 109.940 108.800 -1.111 0.000 2.393 284 G HA2 0.492 4.452 3.960 0.000 0.000 0.264 284 G HA3 0.492 4.452 3.960 0.000 0.000 0.264 284 G C -0.709 174.125 174.900 -0.110 0.000 1.221 284 G CA -0.351 44.487 45.100 -0.435 0.000 0.912 284 G HN 0.882 nan 8.290 nan 0.000 0.483 285 S N -0.294 115.487 115.700 0.136 0.000 2.564 285 S HA 0.405 4.875 4.470 0.000 0.000 0.278 285 S C 1.365 176.072 174.600 0.178 0.000 1.333 285 S CA 0.983 59.265 58.200 0.137 0.000 1.048 285 S CB 1.291 64.579 63.200 0.146 0.000 0.900 285 S HN 0.773 nan 8.310 nan 0.000 0.505 286 T N 3.246 117.880 114.554 0.133 0.000 2.737 286 T HA -0.144 4.206 4.350 0.000 0.000 0.269 286 T C 1.841 176.615 174.700 0.123 0.000 1.040 286 T CA 2.278 64.450 62.100 0.118 0.000 1.142 286 T CB -0.829 68.095 68.868 0.093 0.000 0.861 286 T HN 0.818 nan 8.240 nan 0.000 0.456 287 T N 1.593 116.217 114.554 0.117 0.000 2.614 287 T HA -0.130 4.220 4.350 0.000 0.000 0.263 287 T C 2.314 177.070 174.700 0.092 0.000 1.055 287 T CA 1.802 63.958 62.100 0.093 0.000 1.162 287 T CB -0.869 68.046 68.868 0.079 0.000 0.863 287 T HN 0.377 nan 8.240 nan 0.000 0.414 288 T N 1.159 115.778 114.554 0.107 0.000 2.624 288 T HA -0.148 4.202 4.350 0.000 0.000 0.268 288 T C 2.087 176.802 174.700 0.025 0.000 1.041 288 T CA 1.606 63.732 62.100 0.042 0.000 1.159 288 T CB -1.096 67.793 68.868 0.035 0.000 0.863 288 T HN 0.534 nan 8.240 nan 0.000 0.434 289 G N 1.704 110.643 108.800 0.231 0.000 2.628 289 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 289 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 289 G C 1.498 176.443 174.900 0.074 0.000 1.240 289 G CA 1.167 46.419 45.100 0.255 0.000 0.792 289 G HN 0.465 nan 8.290 nan 0.000 0.593 290 K N 0.047 120.483 120.400 0.060 0.000 2.228 290 K HA -0.139 4.181 4.320 0.000 0.000 0.205 290 K C 2.436 179.035 176.600 -0.003 0.000 1.045 290 K CA 1.347 57.632 56.287 -0.003 0.000 0.931 290 K CB -0.304 32.223 32.500 0.045 0.000 0.727 290 K HN 0.483 nan 8.250 nan 0.000 0.458 291 I N 0.620 121.206 120.570 0.027 0.000 2.333 291 I HA -0.229 3.941 4.170 0.000 0.000 0.246 291 I C 2.144 178.138 176.117 -0.205 0.000 1.106 291 I CA 0.877 62.163 61.300 -0.022 0.000 1.411 291 I CB -0.344 37.632 38.000 -0.040 0.000 1.082 291 I HN 0.046 nan 8.210 nan 0.000 0.420 292 L N 0.569 121.727 121.223 -0.108 0.000 2.017 292 L HA -0.213 4.127 4.340 0.000 0.000 0.208 292 L C 2.660 179.488 176.870 -0.069 0.000 1.073 292 L CA 1.449 56.262 54.840 -0.045 0.000 0.745 292 L CB -0.789 41.223 42.059 -0.079 0.000 0.894 292 L HN 0.273 nan 8.230 nan 0.000 0.432 293 L N -0.741 120.417 121.223 -0.108 0.000 1.976 293 L HA -0.329 4.012 4.340 0.000 0.000 0.223 293 L C 2.769 179.538 176.870 -0.168 0.000 1.081 293 L CA 1.510 56.261 54.840 -0.149 0.000 0.784 293 L CB -1.152 40.762 42.059 -0.242 0.000 0.896 293 L HN 0.365 nan 8.230 nan 0.000 0.438 294 H N -0.836 118.134 119.070 -0.166 0.000 2.501 294 H HA -0.189 4.368 4.556 0.000 0.000 0.296 294 H C 2.127 177.347 175.328 -0.180 0.000 1.115 294 H CA 1.508 57.433 56.048 -0.204 0.000 1.242 294 H CB -0.207 29.376 29.762 -0.298 0.000 1.363 294 H HN 0.510 nan 8.280 nan 0.000 0.537 295 H N -1.284 117.828 119.070 0.070 0.000 2.553 295 H HA 0.275 4.831 4.556 0.000 0.000 0.276 295 H C 2.205 177.536 175.328 0.005 0.000 0.979 295 H CA 0.738 56.802 56.048 0.027 0.000 1.268 295 H CB 0.145 29.907 29.762 0.000 0.000 1.450 295 H HN 0.340 nan 8.280 nan 0.000 0.527 296 A N 1.043 123.918 122.820 0.092 0.000 1.975 296 A HA 0.166 4.486 4.320 0.000 0.000 0.215 296 A C 2.558 180.156 177.584 0.023 0.000 1.170 296 A CA 1.047 53.109 52.037 0.041 0.000 0.656 296 A CB -0.503 18.504 19.000 0.011 0.000 0.821 296 A HN 0.334 nan 8.150 nan 0.000 0.449 297 A N 1.249 124.074 122.820 0.009 0.000 1.859 297 A HA -0.274 4.047 4.320 0.000 0.000 0.217 297 A C 1.790 179.389 177.584 0.026 0.000 1.198 297 A CA 1.925 53.965 52.037 0.004 0.000 0.629 297 A CB -0.873 18.126 19.000 -0.001 0.000 0.830 297 A HN 0.531 nan 8.150 nan 0.000 0.446 298 N N 0.343 119.072 118.700 0.048 0.000 2.405 298 N HA -0.125 4.616 4.740 0.000 0.000 0.189 298 N C 0.922 176.451 175.510 0.032 0.000 1.021 298 N CA 1.648 54.726 53.050 0.047 0.000 0.891 298 N CB -0.277 38.252 38.487 0.069 0.000 0.955 298 N HN 0.635 nan 8.380 nan 0.000 0.443 299 S N -1.701 114.016 115.700 0.028 0.000 2.952 299 S HA 0.190 4.661 4.470 0.000 0.000 0.251 299 S C 0.288 174.897 174.600 0.015 0.000 1.021 299 S CA -0.535 57.677 58.200 0.020 0.000 1.067 299 S CB 0.261 63.472 63.200 0.018 0.000 1.002 299 S HN -0.058 nan 8.310 nan 0.000 0.574 300 V N 1.685 121.606 119.914 0.012 0.000 5.678 300 V HA -0.279 3.841 4.120 0.000 0.000 0.205 300 V C 0.482 176.577 176.094 0.003 0.000 0.703 300 V CA 1.165 63.468 62.300 0.005 0.000 0.545 300 V CB -1.961 29.866 31.823 0.007 0.000 0.202 300 V HN 0.590 nan 8.190 nan 0.000 0.481 301 K N 2.153 122.553 120.400 -0.000 0.000 2.098 301 K HA 0.584 4.904 4.320 0.000 0.000 0.244 301 K C 0.599 177.188 176.600 -0.019 0.000 1.014 301 K CA -1.045 55.239 56.287 -0.005 0.000 0.917 301 K CB 0.774 33.273 32.500 -0.002 0.000 1.072 301 K HN 0.269 nan 8.250 nan 0.000 0.477 302 R N 0.909 121.389 120.500 -0.033 0.000 2.459 302 R HA 0.424 4.765 4.340 0.000 0.000 0.281 302 R C -0.574 175.686 176.300 -0.067 0.000 1.050 302 R CA -0.421 55.645 56.100 -0.057 0.000 1.055 302 R CB 1.011 31.262 30.300 -0.080 0.000 1.045 302 R HN 0.312 nan 8.270 nan 0.000 0.495 303 V N 0.515 120.385 119.914 -0.072 0.000 3.087 303 V HA 0.500 4.620 4.120 0.000 0.000 0.306 303 V C -0.905 175.148 176.094 -0.069 0.000 1.187 303 V CA -0.877 61.388 62.300 -0.059 0.000 0.999 303 V CB 2.532 34.339 31.823 -0.027 0.000 1.049 303 V HN 0.966 nan 8.190 nan 0.000 0.431 304 S N 2.748 118.419 115.700 -0.048 0.000 2.626 304 S HA 0.836 5.306 4.470 0.000 0.000 0.275 304 S C -1.199 173.398 174.600 -0.005 0.000 1.175 304 S CA -0.719 57.453 58.200 -0.046 0.000 0.982 304 S CB 1.394 64.541 63.200 -0.088 0.000 1.093 304 S HN 0.626 nan 8.310 nan 0.000 0.472 305 M N 2.395 121.991 119.600 -0.008 0.000 2.518 305 M HA 0.548 5.028 4.480 0.000 0.000 0.300 305 M C -1.188 175.065 176.300 -0.078 0.000 1.175 305 M CA -0.255 55.030 55.300 -0.025 0.000 0.890 305 M CB 2.669 35.303 32.600 0.056 0.000 1.710 305 M HN 0.873 nan 8.290 nan 0.000 0.453 306 E N 3.966 124.065 120.200 -0.168 0.000 2.279 306 E HA 0.495 4.845 4.350 0.000 0.000 0.252 306 E C -1.848 174.629 176.600 -0.204 0.000 0.894 306 E CA -0.225 56.095 56.400 -0.134 0.000 0.785 306 E CB 1.243 30.881 29.700 -0.103 0.000 1.237 306 E HN 0.672 nan 8.360 nan 0.000 0.418 307 L N 2.088 123.240 121.223 -0.118 0.000 2.751 307 L HA 0.601 4.941 4.340 0.000 0.000 0.241 307 L C 1.459 178.319 176.870 -0.017 0.000 1.146 307 L CA -0.708 54.077 54.840 -0.093 0.000 0.879 307 L CB 0.122 42.175 42.059 -0.010 0.000 1.687 307 L HN 0.581 nan 8.230 nan 0.000 0.527 308 G N -1.229 107.606 108.800 0.058 0.000 2.466 308 G HA2 0.438 4.398 3.960 0.000 0.000 0.279 308 G HA3 0.438 4.398 3.960 0.000 0.000 0.279 308 G C -0.203 174.793 174.900 0.160 0.000 1.410 308 G CA 0.252 45.471 45.100 0.198 0.000 1.065 308 G HN 1.006 nan 8.290 nan 0.000 0.547 309 G N -2.008 106.908 108.800 0.194 0.000 2.380 309 G HA2 0.307 4.267 3.960 0.000 0.000 0.250 309 G HA3 0.307 4.267 3.960 0.000 0.000 0.250 309 G C -0.290 174.646 174.900 0.060 0.000 1.578 309 G CA -0.542 44.613 45.100 0.091 0.000 0.974 309 G HN 0.586 nan 8.290 nan 0.000 0.680 310 L N 0.780 122.009 121.223 0.010 0.000 2.371 310 L HA 0.494 4.835 4.340 0.000 0.000 0.234 310 L C 1.191 178.077 176.870 0.026 0.000 1.230 310 L CA 0.398 55.226 54.840 -0.020 0.000 0.825 310 L CB 0.330 42.380 42.059 -0.015 0.000 1.157 310 L HN 1.214 nan 8.230 nan 0.000 0.565 311 A N 0.896 123.747 122.820 0.052 0.000 2.611 311 A HA 0.527 4.847 4.320 0.000 0.000 0.282 311 A C -2.617 175.052 177.584 0.143 0.000 1.114 311 A CA -1.079 51.022 52.037 0.106 0.000 0.800 311 A CB 0.811 19.924 19.000 0.189 0.000 1.325 311 A HN 0.359 nan 8.150 nan 0.000 0.411 312 P HA 0.260 nan 4.420 nan 0.000 0.276 312 P C -0.880 176.556 177.300 0.227 0.000 1.235 312 P CA 0.074 63.251 63.100 0.128 0.000 0.772 312 P CB 0.636 32.365 31.700 0.048 0.000 0.871 313 F N 5.230 125.165 119.950 -0.026 0.000 2.449 313 F HA 0.397 4.925 4.527 0.000 0.000 0.344 313 F C -0.020 175.763 175.800 -0.029 0.000 1.180 313 F CA -1.193 56.756 58.000 -0.085 0.000 1.209 313 F CB -0.002 38.635 39.000 -0.604 0.000 1.440 313 F HN 0.123 nan 8.300 nan 0.000 0.526 314 I N 5.084 125.574 120.570 -0.132 0.000 2.494 314 I HA 0.124 4.294 4.170 0.000 0.000 0.289 314 I C -0.360 175.555 176.117 -0.337 0.000 1.106 314 I CA -0.368 60.799 61.300 -0.222 0.000 1.369 314 I CB 0.430 38.260 38.000 -0.283 0.000 1.410 314 I HN 0.062 nan 8.210 nan 0.000 0.523 315 V N 7.957 127.660 119.914 -0.352 0.000 2.350 315 V HA 0.329 4.449 4.120 0.000 0.000 0.276 315 V C 0.105 176.058 176.094 -0.235 0.000 1.028 315 V CA -0.337 61.754 62.300 -0.348 0.000 0.860 315 V CB 0.735 32.164 31.823 -0.657 0.000 0.990 315 V HN 0.386 nan 8.190 nan 0.000 0.453 316 F N 1.836 121.816 119.950 0.051 0.000 2.321 316 F HA 0.395 4.922 4.527 0.000 0.000 0.318 316 F C 1.613 177.422 175.800 0.015 0.000 1.129 316 F CA -0.617 57.457 58.000 0.124 0.000 1.074 316 F CB 0.474 39.565 39.000 0.150 0.000 1.432 316 F HN 0.416 nan 8.300 nan 0.000 0.502 317 D N -0.415 120.136 120.400 0.253 0.000 2.123 317 D HA -0.110 4.530 4.640 0.000 0.000 0.200 317 D C 2.140 178.497 176.300 0.095 0.000 0.976 317 D CA 1.834 55.905 54.000 0.119 0.000 0.831 317 D CB -0.463 40.401 40.800 0.106 0.000 0.974 317 D HN 0.453 nan 8.370 nan 0.000 0.469 318 S N 0.706 116.472 115.700 0.110 0.000 2.500 318 S HA 0.055 4.525 4.470 0.000 0.000 0.239 318 S C 1.149 175.781 174.600 0.053 0.000 0.989 318 S CA 0.152 58.388 58.200 0.060 0.000 0.951 318 S CB -0.270 62.950 63.200 0.033 0.000 0.759 318 S HN 0.238 nan 8.310 nan 0.000 0.523 319 A N 2.650 125.519 122.820 0.082 0.000 2.488 319 A HA 0.337 4.657 4.320 0.000 0.000 0.249 319 A C 0.476 178.069 177.584 0.014 0.000 1.083 319 A CA -0.470 51.606 52.037 0.065 0.000 0.768 319 A CB -0.114 18.932 19.000 0.077 0.000 1.017 319 A HN 0.401 nan 8.150 nan 0.000 0.496 320 N N 2.516 121.228 118.700 0.021 0.000 2.497 320 N HA 0.092 4.832 4.740 0.000 0.000 0.268 320 N C 1.035 176.510 175.510 -0.059 0.000 1.171 320 N CA -0.085 52.965 53.050 -0.001 0.000 0.948 320 N CB 1.126 39.627 38.487 0.022 0.000 1.069 320 N HN 0.248 nan 8.380 nan 0.000 0.460 321 V N 3.117 123.013 119.914 -0.030 0.000 2.323 321 V HA -0.171 3.950 4.120 0.000 0.000 0.244 321 V C 1.566 177.649 176.094 -0.017 0.000 1.041 321 V CA 1.543 63.837 62.300 -0.011 0.000 1.025 321 V CB -0.431 31.432 31.823 0.067 0.000 0.656 321 V HN 0.669 nan 8.190 nan 0.000 0.451 322 D N -0.083 120.312 120.400 -0.009 0.000 2.182 322 D HA -0.186 4.454 4.640 0.000 0.000 0.201 322 D C 2.214 178.488 176.300 -0.044 0.000 0.986 322 D CA 1.112 55.104 54.000 -0.012 0.000 0.847 322 D CB -0.079 40.721 40.800 0.001 0.000 0.942 322 D HN 0.449 nan 8.370 nan 0.000 0.467 323 Q N 0.485 120.242 119.800 -0.072 0.000 2.123 323 Q HA 0.113 4.454 4.340 0.000 0.000 0.196 323 Q C 2.309 178.061 176.000 -0.414 0.000 0.958 323 Q CA 0.744 56.504 55.803 -0.072 0.000 0.841 323 Q CB -0.604 28.181 28.738 0.079 0.000 0.915 323 Q HN 0.235 nan 8.270 nan 0.000 0.455 324 A N 0.750 123.145 122.820 -0.710 0.000 1.933 324 A HA -0.100 4.220 4.320 0.000 0.000 0.218 324 A C 2.269 179.652 177.584 -0.335 0.000 1.175 324 A CA 1.499 52.816 52.037 -1.201 0.000 0.628 324 A CB -0.511 18.031 19.000 -0.763 0.000 0.814 324 A HN 0.196 nan 8.150 nan 0.000 0.444 325 V N -0.514 119.342 119.914 -0.096 0.000 3.217 325 V HA -0.039 4.082 4.120 0.000 0.000 0.264 325 V C 2.589 178.586 176.094 -0.161 0.000 1.135 325 V CA 1.073 63.307 62.300 -0.109 0.000 1.142 325 V CB -1.061 30.721 31.823 -0.068 0.000 0.754 325 V HN 0.632 nan 8.190 nan 0.000 0.484 326 A N 1.211 123.969 122.820 -0.103 0.000 1.861 326 A HA 0.078 4.398 4.320 0.000 0.000 0.214 326 A C 2.485 180.077 177.584 0.013 0.000 1.322 326 A CA 1.444 53.466 52.037 -0.024 0.000 0.601 326 A CB -1.633 17.384 19.000 0.029 0.000 0.966 326 A HN 0.430 nan 8.150 nan 0.000 0.471 327 G N -0.331 108.557 108.800 0.146 0.000 2.663 327 G HA2 -0.211 3.749 3.960 0.000 0.000 0.222 327 G HA3 -0.211 3.749 3.960 0.000 0.000 0.222 327 G C 1.775 176.632 174.900 -0.071 0.000 1.146 327 G CA 2.597 47.818 45.100 0.202 0.000 0.764 327 G HN 1.141 nan 8.290 nan 0.000 0.608 328 A N 0.308 123.044 122.820 -0.140 0.000 1.896 328 A HA -0.199 4.121 4.320 0.000 0.000 0.220 328 A C 2.509 180.063 177.584 -0.051 0.000 1.206 328 A CA 2.563 54.320 52.037 -0.467 0.000 0.647 328 A CB -0.426 18.425 19.000 -0.248 0.000 0.828 328 A HN 0.385 nan 8.150 nan 0.000 0.455 329 M N -1.128 118.466 119.600 -0.010 0.000 2.064 329 M HA -0.124 4.356 4.480 0.000 0.000 0.260 329 M C 2.596 179.050 176.300 0.257 0.000 1.073 329 M CA 1.692 57.120 55.300 0.213 0.000 1.124 329 M CB -1.157 31.472 32.600 0.049 0.000 1.326 329 M HN 0.502 nan 8.290 nan 0.000 0.410 330 A N 0.436 123.317 122.820 0.103 0.000 2.076 330 A HA -0.129 4.192 4.320 0.000 0.000 0.220 330 A C 2.296 179.916 177.584 0.061 0.000 1.160 330 A CA 2.119 54.210 52.037 0.090 0.000 0.653 330 A CB -0.663 18.368 19.000 0.052 0.000 0.801 330 A HN 0.652 nan 8.150 nan 0.000 0.455 331 S N -0.836 114.844 115.700 -0.034 0.000 2.387 331 S HA 0.049 4.519 4.470 0.000 0.000 0.221 331 S C 1.505 176.078 174.600 -0.044 0.000 1.041 331 S CA 1.117 59.223 58.200 -0.156 0.000 0.959 331 S CB -0.194 62.661 63.200 -0.575 0.000 0.843 331 S HN 0.318 nan 8.310 nan 0.000 0.488 332 K N 0.166 120.590 120.400 0.041 0.000 2.446 332 K HA 0.438 4.758 4.320 0.000 0.000 0.203 332 K C -0.547 175.771 176.600 -0.469 0.000 1.027 332 K CA -0.172 56.052 56.287 -0.105 0.000 1.166 332 K CB -0.374 32.125 32.500 -0.001 0.000 0.869 332 K HN 0.467 nan 8.250 nan 0.000 0.504 333 F N -1.202 118.813 119.950 0.109 0.000 2.974 333 F HA 0.291 4.819 4.527 0.000 0.000 0.357 333 F C 0.361 176.217 175.800 0.093 0.000 1.114 333 F CA -0.702 57.361 58.000 0.106 0.000 1.099 333 F CB 0.375 39.437 39.000 0.102 0.000 1.205 333 F HN -0.180 nan 8.300 nan 0.000 0.535 334 R N 1.984 122.608 120.500 0.206 0.000 2.438 334 R HA 0.129 4.470 4.340 0.000 0.000 0.287 334 R C 1.052 177.433 176.300 0.135 0.000 1.077 334 R CA 0.602 56.796 56.100 0.158 0.000 1.034 334 R CB 0.215 30.602 30.300 0.144 0.000 0.993 334 R HN 0.476 nan 8.270 nan 0.000 0.459 335 N N 1.791 120.548 118.700 0.095 0.000 2.815 335 N HA -0.236 4.505 4.740 0.000 0.000 0.247 335 N C -1.119 174.468 175.510 0.128 0.000 1.030 335 N CA 1.133 54.218 53.050 0.059 0.000 0.881 335 N CB -0.506 37.979 38.487 -0.003 0.000 1.134 335 N HN 0.892 nan 8.380 nan 0.000 0.582 336 T N -1.654 112.991 114.554 0.153 0.000 4.302 336 T HA -0.054 4.296 4.350 0.000 0.000 0.343 336 T C 0.715 175.487 174.700 0.120 0.000 0.755 336 T CA 1.232 63.436 62.100 0.173 0.000 1.976 336 T CB -2.126 66.865 68.868 0.204 0.000 1.874 336 T HN 1.339 nan 8.240 nan 0.000 0.922 337 G N 1.098 109.937 108.800 0.065 0.000 2.356 337 G HA2 -0.313 3.647 3.960 0.000 0.000 0.296 337 G HA3 -0.313 3.647 3.960 0.000 0.000 0.296 337 G C -0.049 174.943 174.900 0.153 0.000 1.022 337 G CA 0.671 45.785 45.100 0.023 0.000 0.961 337 G HN 0.831 nan 8.290 nan 0.000 0.510 338 Q N 0.311 120.236 119.800 0.208 0.000 2.851 338 Q HA 0.398 4.738 4.340 0.000 0.000 0.331 338 Q C 0.134 176.253 176.000 0.198 0.000 0.979 338 Q CA 0.302 56.274 55.803 0.281 0.000 0.955 338 Q CB 0.897 29.828 28.738 0.321 0.000 1.298 338 Q HN 0.627 nan 8.270 nan 0.000 0.432 339 T N -4.331 110.407 114.554 0.306 0.000 2.894 339 T HA 0.243 4.593 4.350 0.000 0.000 0.309 339 T C 0.843 175.741 174.700 0.331 0.000 1.208 339 T CA -0.688 61.563 62.100 0.251 0.000 1.016 339 T CB 1.078 70.109 68.868 0.272 0.000 1.192 339 T HN 0.297 nan 8.240 nan 0.000 0.491 340 C N 0.829 120.240 119.300 0.185 0.000 2.432 340 C HA 0.019 4.479 4.460 0.000 0.000 0.277 340 C C 2.084 177.212 174.990 0.231 0.000 1.249 340 C CA 0.196 59.365 59.018 0.252 0.000 1.725 340 C CB -0.964 26.817 27.740 0.068 0.000 2.028 340 C HN 0.776 nan 8.230 nan 0.000 0.477 341 V N 0.483 120.500 119.914 0.170 0.000 3.226 341 V HA 0.073 4.193 4.120 0.000 0.000 0.385 341 V C 0.465 176.699 176.094 0.234 0.000 1.268 341 V CA 0.094 62.509 62.300 0.192 0.000 1.443 341 V CB -1.226 30.711 31.823 0.191 0.000 1.290 341 V HN 0.675 nan 8.190 nan 0.000 0.490 342 C N 3.273 122.694 119.300 0.201 0.000 2.200 342 C HA 0.377 4.837 4.460 0.000 0.000 0.328 342 C C 1.502 176.547 174.990 0.091 0.000 1.148 342 C CA -0.763 58.337 59.018 0.136 0.000 1.624 342 C CB -0.965 26.864 27.740 0.148 0.000 2.167 342 C HN 0.799 nan 8.230 nan 0.000 0.484 343 S N 4.976 120.702 115.700 0.043 0.000 2.986 343 S HA -0.123 4.348 4.470 0.000 0.000 0.334 343 S C 0.937 175.560 174.600 0.039 0.000 0.946 343 S CA 0.557 58.748 58.200 -0.015 0.000 1.968 343 S CB -0.469 62.447 63.200 -0.473 0.000 1.320 343 S HN 0.925 nan 8.310 nan 0.000 0.662 344 N N 2.690 121.437 118.700 0.078 0.000 2.000 344 N HA -0.183 4.557 4.740 0.000 0.000 0.197 344 N C 0.804 176.444 175.510 0.215 0.000 1.076 344 N CA 1.878 54.975 53.050 0.079 0.000 0.869 344 N CB -0.129 38.363 38.487 0.009 0.000 1.068 344 N HN 0.895 nan 8.380 nan 0.000 0.426 345 Q N 0.456 120.386 119.800 0.217 0.000 2.325 345 Q HA 0.188 4.528 4.340 0.000 0.000 0.262 345 Q C -1.320 174.938 176.000 0.431 0.000 0.968 345 Q CA -0.464 55.529 55.803 0.317 0.000 0.877 345 Q CB 0.771 29.623 28.738 0.190 0.000 1.253 345 Q HN 0.179 nan 8.270 nan 0.000 0.448 346 F N 2.706 122.810 119.950 0.258 0.000 2.438 346 F HA 0.329 4.856 4.527 0.000 0.000 0.356 346 F C 0.191 176.160 175.800 0.282 0.000 1.099 346 F CA -0.738 57.488 58.000 0.377 0.000 1.185 346 F CB 0.702 40.008 39.000 0.509 0.000 1.115 346 F HN 0.433 nan 8.300 nan 0.000 0.526 347 L N 4.795 126.243 121.223 0.374 0.000 2.298 347 L HA 0.594 4.934 4.340 0.000 0.000 0.284 347 L C -0.883 176.189 176.870 0.336 0.000 1.013 347 L CA -0.708 54.343 54.840 0.353 0.000 0.824 347 L CB 1.358 43.556 42.059 0.232 0.000 1.221 347 L HN 0.270 nan 8.230 nan 0.000 0.418 348 V N 2.616 122.612 119.914 0.137 0.000 2.604 348 V HA 0.303 4.423 4.120 0.000 0.000 0.305 348 V C -0.175 175.337 176.094 -0.970 0.000 1.043 348 V CA -0.798 61.346 62.300 -0.261 0.000 0.888 348 V CB 1.937 33.668 31.823 -0.153 0.000 0.995 348 V HN 0.673 nan 8.190 nan 0.000 0.429 349 Q N 2.694 121.823 119.800 -1.118 0.000 2.293 349 Q HA 0.210 4.550 4.340 0.000 0.000 0.263 349 Q C 1.483 177.249 176.000 -0.391 0.000 1.002 349 Q CA 0.081 55.231 55.803 -1.088 0.000 0.910 349 Q CB 0.595 29.106 28.738 -0.378 0.000 1.185 349 Q HN 0.645 nan 8.270 nan 0.000 0.401 350 R N 3.403 123.724 120.500 -0.300 0.000 2.224 350 R HA -0.332 4.008 4.340 0.000 0.000 0.255 350 R C 1.460 177.744 176.300 -0.026 0.000 1.130 350 R CA 2.327 58.362 56.100 -0.108 0.000 0.957 350 R CB -0.915 29.328 30.300 -0.094 0.000 0.907 350 R HN 0.951 nan 8.270 nan 0.000 0.446 351 G N 1.047 109.829 108.800 -0.030 0.000 2.672 351 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 351 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 351 G C 1.420 176.340 174.900 0.032 0.000 1.238 351 G CA 1.178 46.283 45.100 0.008 0.000 0.791 351 G HN 0.516 nan 8.290 nan 0.000 0.606 352 I N -0.079 120.504 120.570 0.021 0.000 3.684 352 I HA 0.084 4.255 4.170 0.000 0.000 0.304 352 I C 2.128 178.305 176.117 0.099 0.000 1.278 352 I CA 0.205 61.530 61.300 0.042 0.000 1.272 352 I CB -0.210 37.786 38.000 -0.006 0.000 1.029 352 I HN 0.325 nan 8.210 nan 0.000 0.458 353 H N 1.948 121.013 119.070 -0.007 0.000 2.340 353 H HA -0.266 4.290 4.556 0.000 0.000 0.294 353 H C 1.249 176.663 175.328 0.144 0.000 1.056 353 H CA 2.858 58.939 56.048 0.056 0.000 1.185 353 H CB -0.460 29.288 29.762 -0.022 0.000 1.379 353 H HN 0.424 nan 8.280 nan 0.000 0.540 354 D N 0.584 121.274 120.400 0.483 0.000 2.133 354 D HA -0.118 4.522 4.640 0.000 0.000 0.195 354 D C 2.252 178.658 176.300 0.176 0.000 0.997 354 D CA 1.601 55.795 54.000 0.324 0.000 0.840 354 D CB -0.415 40.500 40.800 0.192 0.000 0.947 354 D HN 0.502 nan 8.370 nan 0.000 0.452 355 A N -0.395 122.521 122.820 0.159 0.000 2.125 355 A HA -0.105 4.215 4.320 0.000 0.000 0.219 355 A C 1.781 179.474 177.584 0.182 0.000 1.156 355 A CA 0.742 52.856 52.037 0.129 0.000 0.671 355 A CB -0.840 18.222 19.000 0.104 0.000 0.794 355 A HN 0.367 nan 8.150 nan 0.000 0.459 356 F N 0.571 120.530 119.950 0.015 0.000 2.085 356 F HA -0.093 4.434 4.527 0.000 0.000 0.284 356 F C 2.366 178.205 175.800 0.065 0.000 1.127 356 F CA 1.555 59.561 58.000 0.011 0.000 1.164 356 F CB -0.202 38.781 39.000 -0.029 0.000 1.035 356 F HN 0.106 nan 8.300 nan 0.000 0.481 357 V N 0.114 119.937 119.914 -0.152 0.000 2.233 357 V HA -0.405 3.715 4.120 0.000 0.000 0.252 357 V C 2.279 178.286 176.094 -0.145 0.000 1.063 357 V CA 2.521 64.673 62.300 -0.246 0.000 1.032 357 V CB -1.542 30.200 31.823 -0.135 0.000 0.645 357 V HN 0.458 nan 8.190 nan 0.000 0.446 358 K N 1.141 121.510 120.400 -0.050 0.000 2.001 358 K HA -0.228 4.092 4.320 0.000 0.000 0.214 358 K C 2.297 178.875 176.600 -0.037 0.000 1.050 358 K CA 2.176 58.442 56.287 -0.035 0.000 0.934 358 K CB -0.738 31.765 32.500 0.004 0.000 0.718 358 K HN 0.532 nan 8.250 nan 0.000 0.443 359 A N 0.613 123.428 122.820 -0.007 0.000 1.940 359 A HA -0.193 4.127 4.320 0.000 0.000 0.219 359 A C 2.102 179.691 177.584 0.007 0.000 1.176 359 A CA 1.540 53.583 52.037 0.008 0.000 0.631 359 A CB -0.851 18.182 19.000 0.054 0.000 0.814 359 A HN 0.587 nan 8.150 nan 0.000 0.446 360 F N 0.288 120.043 119.950 -0.325 0.000 2.074 360 F HA -0.046 4.481 4.527 0.000 0.000 0.293 360 F C 2.713 178.329 175.800 -0.306 0.000 1.116 360 F CA 0.839 58.588 58.000 -0.419 0.000 1.212 360 F CB -0.167 38.338 39.000 -0.824 0.000 0.998 360 F HN 0.324 nan 8.300 nan 0.000 0.471 361 A N 0.540 123.218 122.820 -0.237 0.000 1.917 361 A HA -0.274 4.046 4.320 0.000 0.000 0.219 361 A C 1.867 179.345 177.584 -0.177 0.000 1.182 361 A CA 2.085 53.931 52.037 -0.318 0.000 0.633 361 A CB -1.027 17.816 19.000 -0.261 0.000 0.819 361 A HN 0.608 nan 8.150 nan 0.000 0.448 362 E N -0.395 119.745 120.200 -0.100 0.000 2.130 362 E HA -0.179 4.172 4.350 0.000 0.000 0.196 362 E C 2.258 178.821 176.600 -0.062 0.000 0.998 362 E CA 1.079 57.438 56.400 -0.069 0.000 0.806 362 E CB -0.308 29.368 29.700 -0.041 0.000 0.738 362 E HN 0.660 nan 8.360 nan 0.000 0.459 363 A N 0.837 123.636 122.820 -0.035 0.000 1.969 363 A HA -0.147 4.174 4.320 0.000 0.000 0.218 363 A C 2.101 179.636 177.584 -0.082 0.000 1.169 363 A CA 1.015 53.035 52.037 -0.028 0.000 0.635 363 A CB -0.335 18.680 19.000 0.024 0.000 0.810 363 A HN 0.113 nan 8.150 nan 0.000 0.445 364 M N -0.736 118.776 119.600 -0.148 0.000 2.126 364 M HA -0.187 4.294 4.480 0.000 0.000 0.259 364 M C 2.314 178.511 176.300 -0.171 0.000 1.073 364 M CA 2.260 57.406 55.300 -0.257 0.000 1.103 364 M CB -0.508 31.856 32.600 -0.393 0.000 1.284 364 M HN 0.405 nan 8.290 nan 0.000 0.420 365 K N 0.806 121.119 120.400 -0.144 0.000 2.107 365 K HA -0.294 4.026 4.320 0.000 0.000 0.211 365 K C 1.959 178.512 176.600 -0.078 0.000 1.049 365 K CA 2.171 58.397 56.287 -0.101 0.000 0.927 365 K CB -0.142 32.304 32.500 -0.090 0.000 0.714 365 K HN 0.002 nan 8.250 nan 0.000 0.452 366 K N 1.122 121.478 120.400 -0.072 0.000 2.103 366 K HA -0.182 4.138 4.320 0.000 0.000 0.207 366 K C 0.894 177.465 176.600 -0.048 0.000 1.048 366 K CA 2.302 58.557 56.287 -0.052 0.000 0.930 366 K CB -0.156 32.318 32.500 -0.043 0.000 0.716 366 K HN 0.667 nan 8.250 nan 0.000 0.444 367 N N -1.302 117.361 118.700 -0.061 0.000 2.036 367 N HA 0.056 4.796 4.740 0.000 0.000 0.228 367 N C -0.667 174.811 175.510 -0.053 0.000 1.368 367 N CA -0.308 52.713 53.050 -0.049 0.000 0.846 367 N CB 0.330 38.794 38.487 -0.038 0.000 1.145 367 N HN -0.057 nan 8.380 nan 0.000 0.502 368 L N 2.236 123.412 121.223 -0.078 0.000 2.387 368 L HA 0.287 4.627 4.340 0.000 0.000 0.267 368 L C 0.101 176.952 176.870 -0.033 0.000 1.197 368 L CA -0.114 54.687 54.840 -0.065 0.000 1.070 368 L CB -0.075 41.911 42.059 -0.123 0.000 1.349 368 L HN 0.058 nan 8.230 nan 0.000 0.422 369 R N 1.659 122.144 120.500 -0.026 0.000 2.325 369 R HA 0.231 4.572 4.340 0.000 0.000 0.323 369 R C -0.507 175.758 176.300 -0.059 0.000 1.177 369 R CA -0.093 55.987 56.100 -0.034 0.000 1.018 369 R CB 0.335 30.618 30.300 -0.029 0.000 1.070 369 R HN 0.220 nan 8.270 nan 0.000 0.495 370 V N 3.959 123.815 119.914 -0.097 0.000 2.572 370 V HA 0.599 4.719 4.120 0.000 0.000 0.291 370 V C 1.091 176.939 176.094 -0.410 0.000 1.039 370 V CA 1.015 63.167 62.300 -0.247 0.000 1.055 370 V CB 0.934 32.535 31.823 -0.370 0.000 0.969 370 V HN 0.973 nan 8.190 nan 0.000 0.482 371 G N 4.433 112.970 108.800 -0.439 0.000 2.364 371 G HA2 0.118 4.078 3.960 0.000 0.000 0.286 371 G HA3 0.118 4.078 3.960 0.000 0.000 0.286 371 G C -0.985 173.861 174.900 -0.091 0.000 1.241 371 G CA -0.647 44.211 45.100 -0.404 0.000 0.887 371 G HN 0.597 nan 8.290 nan 0.000 0.484 372 N N 0.558 119.297 118.700 0.066 0.000 2.503 372 N HA 0.317 5.057 4.740 0.000 0.000 0.267 372 N C 1.611 177.223 175.510 0.170 0.000 1.214 372 N CA 0.660 53.844 53.050 0.223 0.000 0.959 372 N CB 1.493 40.100 38.487 0.200 0.000 1.142 372 N HN 0.704 nan 8.380 nan 0.000 0.455 373 G N 2.033 110.942 108.800 0.182 0.000 2.421 373 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 373 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 373 G C 0.944 175.811 174.900 -0.055 0.000 1.171 373 G CA 0.571 45.681 45.100 0.017 0.000 0.775 373 G HN 0.614 nan 8.290 nan 0.000 0.543 374 F N 0.837 120.804 119.950 0.029 0.000 2.811 374 F HA 0.313 4.840 4.527 0.000 0.000 0.301 374 F C 1.054 176.869 175.800 0.025 0.000 1.151 374 F CA -0.239 57.774 58.000 0.021 0.000 1.412 374 F CB 0.067 39.074 39.000 0.011 0.000 1.113 374 F HN 0.002 nan 8.300 nan 0.000 0.579 375 E N 1.674 121.987 120.200 0.188 0.000 2.290 375 E HA 0.000 4.351 4.350 0.000 0.000 0.277 375 E C 0.119 176.761 176.600 0.070 0.000 1.035 375 E CA -0.076 56.390 56.400 0.111 0.000 0.873 375 E CB 0.273 30.022 29.700 0.081 0.000 1.029 375 E HN 0.180 nan 8.360 nan 0.000 0.419 376 E N 2.706 122.942 120.200 0.060 0.000 2.442 376 E HA 0.086 4.436 4.350 0.000 0.000 0.262 376 E C 0.243 176.858 176.600 0.025 0.000 1.004 376 E CA 0.804 57.230 56.400 0.043 0.000 0.928 376 E CB 0.182 29.904 29.700 0.037 0.000 0.937 376 E HN 0.808 nan 8.360 nan 0.000 0.446 377 G N 3.545 112.358 108.800 0.022 0.000 2.246 377 G HA2 -0.226 3.735 3.960 0.000 0.000 0.273 377 G HA3 -0.226 3.735 3.960 0.000 0.000 0.273 377 G C -0.061 174.842 174.900 0.005 0.000 1.055 377 G CA 0.474 45.581 45.100 0.011 0.000 0.851 377 G HN 0.529 nan 8.290 nan 0.000 0.500 378 T N -0.088 114.472 114.554 0.011 0.000 2.771 378 T HA 0.594 4.944 4.350 0.000 0.000 0.281 378 T C 1.268 175.977 174.700 0.014 0.000 0.982 378 T CA 0.327 62.429 62.100 0.004 0.000 0.978 378 T CB 1.799 70.675 68.868 0.012 0.000 0.930 378 T HN 0.141 nan 8.240 nan 0.000 0.447 379 T N 2.216 116.778 114.554 0.013 0.000 3.045 379 T HA 0.131 4.481 4.350 0.000 0.000 0.239 379 T C 0.735 175.478 174.700 0.072 0.000 1.008 379 T CA 0.404 62.526 62.100 0.037 0.000 1.143 379 T CB 0.251 69.133 68.868 0.023 0.000 0.894 379 T HN 0.365 nan 8.240 nan 0.000 0.451 380 Q N 0.247 120.088 119.800 0.069 0.000 2.204 380 Q HA 0.682 5.023 4.340 0.000 0.000 0.254 380 Q C 0.071 176.148 176.000 0.130 0.000 0.981 380 Q CA -0.448 55.429 55.803 0.123 0.000 0.897 380 Q CB 1.851 30.673 28.738 0.139 0.000 1.273 380 Q HN 0.442 nan 8.270 nan 0.000 0.464 381 G N 0.488 109.423 108.800 0.225 0.000 3.135 381 G HA2 0.619 4.579 3.960 0.000 0.000 0.278 381 G HA3 0.619 4.579 3.960 0.000 0.000 0.278 381 G C -2.707 172.502 174.900 0.515 0.000 1.302 381 G CA -1.109 44.197 45.100 0.343 0.000 0.880 381 G HN 0.370 nan 8.290 nan 0.000 0.574 382 P HA 0.227 nan 4.420 nan 0.000 0.272 382 P C -0.270 177.050 177.300 0.033 0.000 1.223 382 P CA -0.244 62.767 63.100 -0.148 0.000 0.784 382 P CB 1.389 32.820 31.700 -0.447 0.000 0.923 383 L N 2.951 124.180 121.223 0.010 0.000 2.469 383 L HA 0.115 4.455 4.340 0.000 0.000 0.253 383 L C 2.319 179.128 176.870 -0.103 0.000 1.143 383 L CA -0.380 54.481 54.840 0.036 0.000 0.804 383 L CB 0.135 42.235 42.059 0.070 0.000 1.214 383 L HN 0.340 nan 8.230 nan 0.000 0.476 384 I N 1.486 121.909 120.570 -0.245 0.000 2.093 384 I HA -0.332 3.838 4.170 0.000 0.000 0.239 384 I C 0.565 176.502 176.117 -0.301 0.000 1.026 384 I CA 1.803 62.816 61.300 -0.477 0.000 1.295 384 I CB -0.071 37.340 38.000 -0.983 0.000 1.007 384 I HN 0.976 nan 8.210 nan 0.000 0.401 385 N N -2.464 116.088 118.700 -0.247 0.000 2.710 385 N HA 0.174 4.915 4.740 0.000 0.000 0.257 385 N C 0.251 175.700 175.510 -0.102 0.000 1.327 385 N CA -0.213 52.737 53.050 -0.167 0.000 0.861 385 N CB 0.757 39.139 38.487 -0.176 0.000 1.532 385 N HN 0.015 nan 8.380 nan 0.000 0.499 386 E N 0.424 120.582 120.200 -0.070 0.000 2.132 386 E HA -0.371 3.979 4.350 0.000 0.000 0.218 386 E C 1.833 178.420 176.600 -0.022 0.000 1.058 386 E CA 3.457 59.837 56.400 -0.034 0.000 0.882 386 E CB -0.597 29.089 29.700 -0.023 0.000 0.774 386 E HN 0.741 nan 8.360 nan 0.000 0.467 387 K N -0.039 120.343 120.400 -0.029 0.000 2.281 387 K HA 0.034 4.354 4.320 0.000 0.000 0.203 387 K C 2.248 178.844 176.600 -0.007 0.000 1.046 387 K CA 1.837 58.116 56.287 -0.014 0.000 0.938 387 K CB -1.017 31.473 32.500 -0.016 0.000 0.737 387 K HN 0.427 nan 8.250 nan 0.000 0.458 388 A N 0.473 123.280 122.820 -0.021 0.000 1.872 388 A HA 0.082 4.402 4.320 0.000 0.000 0.214 388 A C 2.483 180.063 177.584 -0.006 0.000 1.187 388 A CA 1.489 53.525 52.037 -0.001 0.000 0.614 388 A CB -0.262 18.723 19.000 -0.025 0.000 0.826 388 A HN 0.346 nan 8.150 nan 0.000 0.442 389 V N 0.616 120.527 119.914 -0.005 0.000 2.867 389 V HA -0.217 3.903 4.120 0.000 0.000 0.260 389 V C 2.086 178.165 176.094 -0.026 0.000 1.099 389 V CA 2.012 64.311 62.300 -0.000 0.000 1.122 389 V CB -0.976 30.896 31.823 0.083 0.000 0.708 389 V HN 0.630 nan 8.190 nan 0.000 0.490 390 E N -0.509 119.686 120.200 -0.009 0.000 2.230 390 E HA -0.079 4.272 4.350 0.000 0.000 0.192 390 E C 2.149 178.736 176.600 -0.021 0.000 0.987 390 E CA 0.226 56.623 56.400 -0.004 0.000 0.841 390 E CB -0.048 29.658 29.700 0.009 0.000 0.783 390 E HN 0.351 nan 8.360 nan 0.000 0.481 391 K N 0.874 121.262 120.400 -0.020 0.000 2.155 391 K HA -0.059 4.261 4.320 0.000 0.000 0.203 391 K C 2.040 178.601 176.600 -0.065 0.000 1.052 391 K CA 0.619 56.899 56.287 -0.012 0.000 0.948 391 K CB 0.067 32.589 32.500 0.038 0.000 0.728 391 K HN 0.032 nan 8.250 nan 0.000 0.448 392 V N 0.947 120.776 119.914 -0.142 0.000 2.256 392 V HA -0.178 3.942 4.120 0.000 0.000 0.240 392 V C 2.115 178.051 176.094 -0.263 0.000 1.036 392 V CA 1.444 63.574 62.300 -0.283 0.000 1.008 392 V CB -0.447 31.036 31.823 -0.567 0.000 0.648 392 V HN 0.323 nan 8.190 nan 0.000 0.453 393 E N 0.110 120.166 120.200 -0.240 0.000 2.113 393 E HA -0.309 4.041 4.350 0.000 0.000 0.210 393 E C 2.318 178.905 176.600 -0.023 0.000 1.040 393 E CA 1.812 58.175 56.400 -0.062 0.000 0.847 393 E CB -0.164 29.555 29.700 0.031 0.000 0.755 393 E HN 0.363 nan 8.360 nan 0.000 0.459 394 K N 0.435 120.819 120.400 -0.026 0.000 1.975 394 K HA -0.268 4.052 4.320 0.000 0.000 0.225 394 K C 2.177 178.770 176.600 -0.012 0.000 1.050 394 K CA 1.717 57.999 56.287 -0.008 0.000 0.992 394 K CB -0.887 31.610 32.500 -0.006 0.000 0.738 394 K HN 0.071 nan 8.250 nan 0.000 0.446 395 Q N 0.856 120.639 119.800 -0.028 0.000 2.103 395 Q HA -0.195 4.145 4.340 0.000 0.000 0.213 395 Q C 1.957 177.949 176.000 -0.014 0.000 1.008 395 Q CA 2.467 58.255 55.803 -0.025 0.000 0.879 395 Q CB -0.426 28.284 28.738 -0.046 0.000 0.946 395 Q HN 0.207 nan 8.270 nan 0.000 0.413 396 V N 1.140 121.042 119.914 -0.021 0.000 2.380 396 V HA -0.303 3.817 4.120 0.000 0.000 0.251 396 V C 1.935 178.051 176.094 0.035 0.000 1.063 396 V CA 2.152 64.463 62.300 0.018 0.000 1.055 396 V CB -0.726 31.134 31.823 0.062 0.000 0.657 396 V HN 0.456 nan 8.190 nan 0.000 0.455 397 N N 0.111 118.830 118.700 0.032 0.000 2.290 397 N HA -0.094 4.647 4.740 0.000 0.000 0.179 397 N C 1.446 176.970 175.510 0.023 0.000 1.016 397 N CA 1.293 54.362 53.050 0.033 0.000 0.871 397 N CB -0.291 38.217 38.487 0.035 0.000 0.987 397 N HN 0.468 nan 8.380 nan 0.000 0.431 398 D N 0.650 121.061 120.400 0.018 0.000 2.350 398 D HA 0.019 4.659 4.640 0.000 0.000 0.216 398 D C 1.537 177.848 176.300 0.017 0.000 0.968 398 D CA 0.398 54.408 54.000 0.016 0.000 0.894 398 D CB 0.119 40.927 40.800 0.013 0.000 0.909 398 D HN 0.265 nan 8.370 nan 0.000 0.520 399 A N -0.355 122.476 122.820 0.019 0.000 1.881 399 A HA 0.029 4.349 4.320 0.000 0.000 0.210 399 A C 2.274 179.871 177.584 0.022 0.000 1.239 399 A CA 0.265 52.314 52.037 0.021 0.000 0.629 399 A CB -0.539 18.472 19.000 0.020 0.000 0.906 399 A HN 0.076 nan 8.150 nan 0.000 0.460 400 V N 1.699 121.627 119.914 0.023 0.000 2.252 400 V HA -0.293 3.827 4.120 0.000 0.000 0.249 400 V C 3.011 179.117 176.094 0.019 0.000 1.056 400 V CA 2.658 64.971 62.300 0.021 0.000 1.022 400 V CB -1.185 30.653 31.823 0.024 0.000 0.641 400 V HN 0.790 nan 8.190 nan 0.000 0.445 401 S N -0.300 115.411 115.700 0.019 0.000 2.419 401 S HA -0.241 4.229 4.470 0.000 0.000 0.235 401 S C 1.700 176.310 174.600 0.016 0.000 1.019 401 S CA 1.747 59.957 58.200 0.017 0.000 0.982 401 S CB -0.319 62.891 63.200 0.017 0.000 0.789 401 S HN 0.646 nan 8.310 nan 0.000 0.490 402 K N 0.917 121.328 120.400 0.018 0.000 2.593 402 K HA 0.384 4.704 4.320 0.000 0.000 0.208 402 K C 0.043 176.655 176.600 0.020 0.000 1.051 402 K CA 0.256 56.554 56.287 0.018 0.000 1.111 402 K CB -0.075 32.436 32.500 0.019 0.000 0.849 402 K HN 0.509 nan 8.250 nan 0.000 0.479 403 G N 0.721 109.532 108.800 0.019 0.000 2.897 403 G HA2 0.063 4.023 3.960 0.000 0.000 0.436 403 G HA3 0.063 4.023 3.960 0.000 0.000 0.436 403 G C -0.615 174.300 174.900 0.025 0.000 1.079 403 G CA -0.317 44.795 45.100 0.021 0.000 1.090 403 G HN 0.411 nan 8.290 nan 0.000 0.480 404 A N 1.906 124.739 122.820 0.023 0.000 2.562 404 A HA 0.730 5.051 4.320 0.000 0.000 0.297 404 A C 0.164 177.759 177.584 0.018 0.000 1.100 404 A CA 0.242 52.294 52.037 0.025 0.000 0.914 404 A CB 0.559 19.574 19.000 0.025 0.000 1.490 404 A HN 1.499 nan 8.150 nan 0.000 0.391 405 T N 2.073 116.638 114.554 0.018 0.000 2.961 405 T HA 0.237 4.588 4.350 0.000 0.000 0.270 405 T C 0.697 175.396 174.700 -0.001 0.000 0.926 405 T CA 0.333 62.438 62.100 0.010 0.000 1.112 405 T CB 0.017 68.892 68.868 0.012 0.000 0.926 405 T HN 1.091 nan 8.240 nan 0.000 0.612 406 V N 4.906 124.818 119.914 -0.004 0.000 2.814 406 V HA -0.021 4.099 4.120 0.000 0.000 0.307 406 V C 0.983 177.057 176.094 -0.034 0.000 1.089 406 V CA 0.924 63.215 62.300 -0.015 0.000 1.212 406 V CB 0.621 32.440 31.823 -0.008 0.000 0.912 406 V HN 0.753 nan 8.190 nan 0.000 0.497 407 V N 4.719 124.597 119.914 -0.059 0.000 3.570 407 V HA 0.304 4.424 4.120 0.000 0.000 0.257 407 V C 0.652 176.687 176.094 -0.099 0.000 1.272 407 V CA 1.112 63.363 62.300 -0.082 0.000 1.079 407 V CB 0.646 32.400 31.823 -0.114 0.000 0.829 407 V HN 0.991 nan 8.190 nan 0.000 0.454 408 T N -0.428 114.068 114.554 -0.096 0.000 3.291 408 T HA 0.535 4.885 4.350 0.000 0.000 0.344 408 T C -0.109 174.550 174.700 -0.068 0.000 1.293 408 T CA 0.564 62.605 62.100 -0.098 0.000 1.108 408 T CB 0.924 69.708 68.868 -0.140 0.000 1.231 408 T HN 1.158 nan 8.240 nan 0.000 0.474 409 G N 2.533 111.284 108.800 -0.081 0.000 2.692 409 G HA2 0.287 4.247 3.960 0.000 0.000 0.248 409 G HA3 0.287 4.247 3.960 0.000 0.000 0.248 409 G C 0.659 175.527 174.900 -0.053 0.000 1.340 409 G CA 0.832 45.873 45.100 -0.099 0.000 0.896 409 G HN 2.215 nan 8.290 nan 0.000 0.570 410 G N -2.091 106.666 108.800 -0.071 0.000 3.468 410 G HA2 0.297 4.258 3.960 0.000 0.000 0.219 410 G HA3 0.297 4.258 3.960 0.000 0.000 0.219 410 G C 0.192 175.147 174.900 0.092 0.000 0.968 410 G CA 0.906 46.051 45.100 0.076 0.000 0.851 410 G HN 1.466 nan 8.290 nan 0.000 0.524 411 K N 0.648 120.934 120.400 -0.190 0.000 2.306 411 K HA 0.811 5.131 4.320 0.000 0.000 0.236 411 K C -0.055 176.223 176.600 -0.537 0.000 1.013 411 K CA -1.114 55.075 56.287 -0.163 0.000 0.857 411 K CB 1.620 34.054 32.500 -0.110 0.000 1.214 411 K HN 0.030 nan 8.250 nan 0.000 0.449 412 R N 1.437 121.842 120.500 -0.159 0.000 2.640 412 R HA -0.036 4.304 4.340 0.000 0.000 0.270 412 R C 0.514 176.703 176.300 -0.185 0.000 1.024 412 R CA -0.054 55.989 56.100 -0.095 0.000 1.085 412 R CB 0.072 30.456 30.300 0.139 0.000 0.963 412 R HN 0.564 nan 8.270 nan 0.000 0.426 413 H N 2.250 121.197 119.070 -0.205 0.000 2.822 413 H HA -0.076 4.481 4.556 0.000 0.000 0.373 413 H C 0.130 175.424 175.328 -0.056 0.000 1.223 413 H CA 0.358 56.319 56.048 -0.146 0.000 1.436 413 H CB 0.937 30.648 29.762 -0.085 0.000 1.439 413 H HN 0.422 nan 8.280 nan 0.000 0.618 414 Q N 2.959 122.735 119.800 -0.039 0.000 2.938 414 Q HA 0.246 4.587 4.340 0.000 0.000 0.343 414 Q C -0.095 176.039 176.000 0.223 0.000 1.185 414 Q CA 0.375 56.216 55.803 0.064 0.000 0.939 414 Q CB -0.368 28.323 28.738 -0.079 0.000 1.480 414 Q HN 0.574 nan 8.270 nan 0.000 0.442 415 L N -1.524 119.865 121.223 0.276 0.000 3.679 415 L HA 0.395 4.735 4.340 0.000 0.000 0.342 415 L C 1.073 178.105 176.870 0.270 0.000 1.170 415 L CA -0.092 54.892 54.840 0.239 0.000 1.221 415 L CB 0.236 42.393 42.059 0.164 0.000 1.654 415 L HN 0.612 nan 8.230 nan 0.000 0.628 416 G N 1.664 110.613 108.800 0.250 0.000 2.581 416 G HA2 -0.365 3.595 3.960 0.000 0.000 0.291 416 G HA3 -0.365 3.595 3.960 0.000 0.000 0.291 416 G C 0.363 175.373 174.900 0.183 0.000 1.277 416 G CA 0.616 45.830 45.100 0.191 0.000 0.959 416 G HN 0.305 nan 8.290 nan 0.000 0.554 417 K N -2.398 118.059 120.400 0.095 0.000 1.795 417 K HA -0.268 4.052 4.320 0.000 0.000 0.138 417 K C 0.940 177.543 176.600 0.004 0.000 1.027 417 K CA 1.779 58.078 56.287 0.021 0.000 0.303 417 K CB -1.365 31.110 32.500 -0.042 0.000 0.699 417 K HN 0.660 nan 8.250 nan 0.000 0.789 418 N N 0.894 119.523 118.700 -0.118 0.000 2.321 418 N HA 0.224 4.964 4.740 0.000 0.000 0.242 418 N C -0.727 174.722 175.510 -0.102 0.000 1.141 418 N CA 0.278 53.255 53.050 -0.122 0.000 0.864 418 N CB 0.154 38.515 38.487 -0.209 0.000 1.100 418 N HN 0.132 nan 8.380 nan 0.000 0.510 419 F N 0.413 120.428 119.950 0.108 0.000 2.443 419 F HA 0.448 4.975 4.527 0.000 0.000 0.335 419 F C -0.320 175.624 175.800 0.239 0.000 1.104 419 F CA -1.169 56.902 58.000 0.119 0.000 1.013 419 F CB 1.362 40.376 39.000 0.023 0.000 1.136 419 F HN -0.141 nan 8.300 nan 0.000 0.470 420 F N 3.095 123.250 119.950 0.343 0.000 2.569 420 F HA 0.279 4.806 4.527 0.000 0.000 0.312 420 F C -0.772 175.176 175.800 0.247 0.000 1.109 420 F CA -0.875 57.274 58.000 0.248 0.000 0.919 420 F CB 1.581 40.681 39.000 0.167 0.000 1.211 420 F HN 0.492 nan 8.300 nan 0.000 0.446 421 E N 6.508 126.558 120.200 -0.250 0.000 2.257 421 E HA 0.296 4.646 4.350 0.000 0.000 0.278 421 E C -2.676 173.996 176.600 0.120 0.000 1.049 421 E CA -1.892 54.492 56.400 -0.026 0.000 0.876 421 E CB 0.421 29.979 29.700 -0.238 0.000 1.035 421 E HN 0.209 nan 8.360 nan 0.000 0.419 422 P HA -0.117 nan 4.420 nan 0.000 0.271 422 P C -0.466 176.981 177.300 0.245 0.000 1.212 422 P CA 0.072 63.384 63.100 0.353 0.000 0.788 422 P CB 0.598 32.548 31.700 0.415 0.000 0.865 423 T N 0.932 115.628 114.554 0.236 0.000 2.894 423 T HA 0.589 4.939 4.350 0.000 0.000 0.309 423 T C -0.788 173.906 174.700 -0.010 0.000 1.208 423 T CA -0.453 61.713 62.100 0.110 0.000 1.016 423 T CB 1.195 70.182 68.868 0.197 0.000 1.192 423 T HN 0.299 nan 8.240 nan 0.000 0.491 424 L N 2.649 123.816 121.223 -0.093 0.000 2.438 424 L HA 0.701 5.042 4.340 0.000 0.000 0.270 424 L C -1.576 175.223 176.870 -0.118 0.000 0.972 424 L CA -0.665 54.059 54.840 -0.192 0.000 0.831 424 L CB 1.208 43.051 42.059 -0.360 0.000 1.273 424 L HN 0.519 nan 8.230 nan 0.000 0.405 425 L N 3.043 124.213 121.223 -0.089 0.000 2.283 425 L HA 0.833 5.173 4.340 0.000 0.000 0.259 425 L C -0.896 175.967 176.870 -0.012 0.000 1.027 425 L CA -0.749 54.070 54.840 -0.035 0.000 0.828 425 L CB 2.226 44.281 42.059 -0.006 0.000 1.380 425 L HN 0.654 nan 8.230 nan 0.000 0.425 426 C N -1.815 117.502 119.300 0.029 0.000 3.332 426 C HA 0.512 4.972 4.460 0.000 0.000 0.329 426 C C 0.044 175.088 174.990 0.089 0.000 1.434 426 C CA -0.894 58.175 59.018 0.085 0.000 1.314 426 C CB 1.579 29.396 27.740 0.127 0.000 1.664 426 C HN 0.990 nan 8.230 nan 0.000 0.457 427 N N -1.526 117.248 118.700 0.122 0.000 2.878 427 N HA -0.151 4.589 4.740 0.000 0.000 0.247 427 N C -0.205 175.348 175.510 0.072 0.000 1.021 427 N CA 0.967 54.066 53.050 0.081 0.000 0.873 427 N CB -1.264 37.253 38.487 0.050 0.000 1.128 427 N HN 0.831 nan 8.380 nan 0.000 0.571 428 V N 2.052 122.016 119.914 0.084 0.000 2.356 428 V HA 0.024 4.145 4.120 0.000 0.000 0.244 428 V C 1.386 177.526 176.094 0.077 0.000 1.120 428 V CA 0.527 62.870 62.300 0.072 0.000 1.181 428 V CB 0.215 32.083 31.823 0.074 0.000 1.244 428 V HN 0.272 nan 8.190 nan 0.000 0.487 429 T N 3.181 117.771 114.554 0.061 0.000 2.888 429 T HA 0.023 4.373 4.350 0.000 0.000 0.301 429 T C 1.233 175.967 174.700 0.056 0.000 1.001 429 T CA 0.099 62.235 62.100 0.059 0.000 1.147 429 T CB 0.703 69.598 68.868 0.045 0.000 0.931 429 T HN 0.853 nan 8.240 nan 0.000 0.541 430 Q N 2.609 122.445 119.800 0.061 0.000 2.366 430 Q HA -0.217 4.123 4.340 0.000 0.000 0.214 430 Q C 1.078 177.102 176.000 0.040 0.000 0.994 430 Q CA 2.068 57.903 55.803 0.053 0.000 0.909 430 Q CB -0.173 28.596 28.738 0.051 0.000 0.918 430 Q HN 0.892 nan 8.270 nan 0.000 0.436 431 D N -0.480 119.941 120.400 0.035 0.000 2.644 431 D HA -0.122 4.518 4.640 0.000 0.000 0.252 431 D C -0.003 176.312 176.300 0.026 0.000 1.254 431 D CA 0.440 54.457 54.000 0.028 0.000 0.884 431 D CB -0.253 40.562 40.800 0.025 0.000 1.034 431 D HN 0.405 nan 8.370 nan 0.000 0.473 432 M N 0.616 120.233 119.600 0.027 0.000 4.125 432 M HA 0.299 4.780 4.480 0.000 0.000 0.476 432 M C -1.023 175.289 176.300 0.019 0.000 1.980 432 M CA -0.143 55.170 55.300 0.023 0.000 0.547 432 M CB 0.856 33.471 32.600 0.025 0.000 1.434 432 M HN -0.081 nan 8.290 nan 0.000 0.548 440 F N 2.572 122.549 119.950 0.045 0.000 2.515 440 F HA 0.603 5.130 4.527 0.000 0.000 0.353 440 F C 1.245 177.075 175.800 0.050 0.000 1.213 440 F CA -0.147 57.893 58.000 0.067 0.000 1.194 440 F CB 0.700 39.778 39.000 0.130 0.000 1.488 440 F HN 0.694 nan 8.300 nan 0.000 0.619 441 G N 2.381 111.223 108.800 0.070 0.000 2.698 441 G HA2 0.420 4.380 3.960 0.000 0.000 0.293 441 G HA3 0.420 4.380 3.960 0.000 0.000 0.293 441 G C -3.134 171.735 174.900 -0.053 0.000 1.437 441 G CA -1.480 43.632 45.100 0.020 0.000 0.852 441 G HN -0.008 nan 8.290 nan 0.000 0.499 442 P HA 0.197 nan 4.420 nan 0.000 0.238 442 P C -0.809 176.419 177.300 -0.120 0.000 1.729 442 P CA 0.085 63.121 63.100 -0.107 0.000 1.055 442 P CB 0.115 31.896 31.700 0.136 0.000 1.980 443 L N 1.602 122.696 121.223 -0.215 0.000 2.491 443 L HA 0.693 5.034 4.340 0.000 0.000 0.267 443 L C -1.284 175.490 176.870 -0.160 0.000 0.971 443 L CA -0.767 53.992 54.840 -0.135 0.000 0.857 443 L CB 1.943 43.940 42.059 -0.102 0.000 1.226 443 L HN 0.101 nan 8.230 nan 0.000 0.408 444 A N 6.171 128.888 122.820 -0.173 0.000 2.285 444 A HA 0.900 5.220 4.320 0.000 0.000 0.310 444 A C -2.781 174.689 177.584 -0.191 0.000 1.266 444 A CA -1.368 50.557 52.037 -0.187 0.000 0.832 444 A CB 0.490 19.252 19.000 -0.397 0.000 1.163 444 A HN 0.506 nan 8.150 nan 0.000 0.499 445 P HA 0.413 nan 4.420 nan 0.000 0.296 445 P C -0.572 176.782 177.300 0.091 0.000 1.306 445 P CA -0.336 62.769 63.100 0.007 0.000 0.818 445 P CB 1.682 33.409 31.700 0.045 0.000 0.969 446 V N 5.227 125.185 119.914 0.074 0.000 2.509 446 V HA 0.368 4.488 4.120 0.000 0.000 0.284 446 V C 0.365 176.575 176.094 0.195 0.000 1.047 446 V CA -0.266 62.135 62.300 0.168 0.000 0.952 446 V CB 0.870 32.739 31.823 0.076 0.000 0.988 446 V HN 0.397 nan 8.190 nan 0.000 0.469 447 I N 4.456 125.173 120.570 0.244 0.000 2.439 447 I HA 0.406 4.577 4.170 0.000 0.000 0.285 447 I C 0.005 176.278 176.117 0.260 0.000 1.021 447 I CA -0.615 60.825 61.300 0.235 0.000 1.091 447 I CB 1.586 39.715 38.000 0.216 0.000 1.242 447 I HN 0.538 nan 8.210 nan 0.000 0.439 448 K N 6.815 127.370 120.400 0.259 0.000 2.350 448 K HA 0.435 4.756 4.320 0.000 0.000 0.279 448 K C -1.132 175.546 176.600 0.129 0.000 1.027 448 K CA -0.025 56.375 56.287 0.188 0.000 0.969 448 K CB 0.717 33.261 32.500 0.074 0.000 0.954 448 K HN 0.500 nan 8.250 nan 0.000 0.474 449 F N 1.017 121.020 119.950 0.088 0.000 2.664 449 F HA 0.458 4.985 4.527 0.000 0.000 0.317 449 F C -0.495 175.327 175.800 0.037 0.000 1.108 449 F CA -1.070 56.955 58.000 0.042 0.000 0.957 449 F CB 0.916 39.924 39.000 0.012 0.000 1.365 449 F HN 0.428 nan 8.300 nan 0.000 0.475 450 D N -0.341 120.333 120.400 0.456 0.000 3.012 450 D HA 0.128 4.768 4.640 0.000 0.000 0.284 450 D C 0.284 176.826 176.300 0.404 0.000 1.259 450 D CA 1.650 55.834 54.000 0.306 0.000 1.036 450 D CB -0.437 40.460 40.800 0.162 0.000 1.167 450 D HN 0.702 nan 8.370 nan 0.000 0.429 451 T N -0.820 113.897 114.554 0.273 0.000 2.913 451 T HA 0.246 4.596 4.350 0.000 0.000 0.287 451 T C 0.990 175.745 174.700 0.092 0.000 1.008 451 T CA -0.598 61.610 62.100 0.180 0.000 1.067 451 T CB 2.369 71.295 68.868 0.096 0.000 0.996 451 T HN 0.032 nan 8.240 nan 0.000 0.513 452 E N 0.654 120.933 120.200 0.130 0.000 2.110 452 E HA -0.245 4.106 4.350 0.000 0.000 0.193 452 E C 1.878 178.473 176.600 -0.008 0.000 0.988 452 E CA 1.379 57.858 56.400 0.131 0.000 0.804 452 E CB -0.015 29.785 29.700 0.166 0.000 0.745 452 E HN 0.910 nan 8.360 nan 0.000 0.458 453 E N 0.636 120.835 120.200 -0.000 0.000 2.058 453 E HA -0.274 4.076 4.350 0.000 0.000 0.194 453 E C 2.093 178.659 176.600 -0.057 0.000 0.997 453 E CA 1.470 57.856 56.400 -0.023 0.000 0.801 453 E CB -0.114 29.585 29.700 -0.002 0.000 0.746 453 E HN 0.320 nan 8.360 nan 0.000 0.450 454 E N 0.013 120.177 120.200 -0.059 0.000 2.047 454 E HA -0.195 4.155 4.350 0.000 0.000 0.191 454 E C 2.043 178.534 176.600 -0.182 0.000 0.987 454 E CA 0.948 57.305 56.400 -0.070 0.000 0.799 454 E CB -0.208 29.491 29.700 -0.002 0.000 0.752 454 E HN 0.336 nan 8.360 nan 0.000 0.449 455 A N 1.259 123.831 122.820 -0.414 0.000 1.948 455 A HA -0.206 4.114 4.320 0.000 0.000 0.220 455 A C 2.166 179.540 177.584 -0.350 0.000 1.177 455 A CA 1.582 53.185 52.037 -0.724 0.000 0.636 455 A CB -0.618 17.538 19.000 -1.406 0.000 0.815 455 A HN 0.356 nan 8.150 nan 0.000 0.449 456 I N -0.867 119.573 120.570 -0.216 0.000 2.235 456 I HA -0.178 3.992 4.170 0.000 0.000 0.241 456 I C 2.995 179.049 176.117 -0.106 0.000 1.085 456 I CA 0.788 62.005 61.300 -0.138 0.000 1.378 456 I CB -0.522 37.418 38.000 -0.100 0.000 1.076 456 I HN 0.347 nan 8.210 nan 0.000 0.415 457 A N 1.317 124.084 122.820 -0.088 0.000 1.954 457 A HA -0.272 4.049 4.320 0.000 0.000 0.222 457 A C 2.242 179.798 177.584 -0.047 0.000 1.199 457 A CA 2.193 54.196 52.037 -0.056 0.000 0.657 457 A CB -1.035 17.940 19.000 -0.042 0.000 0.823 457 A HN 0.474 nan 8.150 nan 0.000 0.463 458 I N -1.283 119.252 120.570 -0.058 0.000 2.339 458 I HA -0.100 4.070 4.170 0.000 0.000 0.245 458 I C 2.959 179.057 176.117 -0.032 0.000 1.096 458 I CA 0.794 62.075 61.300 -0.031 0.000 1.408 458 I CB -0.502 37.489 38.000 -0.015 0.000 1.092 458 I HN 0.330 nan 8.210 nan 0.000 0.423 459 A N 0.689 123.473 122.820 -0.060 0.000 1.908 459 A HA -0.215 4.105 4.320 0.000 0.000 0.218 459 A C 1.893 179.449 177.584 -0.047 0.000 1.181 459 A CA 1.736 53.743 52.037 -0.050 0.000 0.627 459 A CB -0.683 18.267 19.000 -0.083 0.000 0.818 459 A HN 0.409 nan 8.150 nan 0.000 0.445 460 N N 0.659 119.324 118.700 -0.058 0.000 2.413 460 N HA 0.138 4.879 4.740 0.000 0.000 0.207 460 N C 0.301 175.791 175.510 -0.033 0.000 1.206 460 N CA 0.621 53.641 53.050 -0.051 0.000 0.832 460 N CB -0.262 38.190 38.487 -0.059 0.000 1.037 460 N HN 0.383 nan 8.380 nan 0.000 0.467 461 A N 0.943 123.749 122.820 -0.023 0.000 2.898 461 A HA 0.348 4.668 4.320 0.000 0.000 0.288 461 A C 1.049 178.626 177.584 -0.011 0.000 1.771 461 A CA -0.145 51.885 52.037 -0.012 0.000 1.383 461 A CB -0.980 18.019 19.000 -0.002 0.000 1.028 461 A HN 0.379 nan 8.150 nan 0.000 0.595 462 A N 2.729 125.540 122.820 -0.015 0.000 2.695 462 A HA 0.138 4.458 4.320 0.000 0.000 0.230 462 A C 0.860 178.440 177.584 -0.008 0.000 1.273 462 A CA 1.101 53.129 52.037 -0.014 0.000 1.081 462 A CB -0.107 18.884 19.000 -0.014 0.000 1.054 462 A HN 1.279 nan 8.150 nan 0.000 0.515 463 D N -2.681 117.714 120.400 -0.009 0.000 2.767 463 D HA -0.050 4.590 4.640 0.000 0.000 0.239 463 D C -0.479 175.823 176.300 0.002 0.000 1.103 463 D CA 1.464 55.463 54.000 -0.002 0.000 0.710 463 D CB -1.908 38.895 40.800 0.004 0.000 1.084 463 D HN 1.703 nan 8.370 nan 0.000 0.435 464 V N -1.018 118.893 119.914 -0.005 0.000 2.818 464 V HA 0.615 4.735 4.120 0.000 0.000 0.283 464 V C -0.373 175.710 176.094 -0.019 0.000 1.366 464 V CA 0.282 62.581 62.300 -0.002 0.000 0.934 464 V CB 1.589 33.414 31.823 0.003 0.000 1.100 464 V HN 0.408 nan 8.190 nan 0.000 0.447 465 G N 5.184 113.970 108.800 -0.023 0.000 4.412 465 G HA2 0.455 4.415 3.960 0.000 0.000 0.262 465 G HA3 0.455 4.415 3.960 0.000 0.000 0.262 465 G C -0.362 174.507 174.900 -0.051 0.000 1.142 465 G CA 0.340 45.413 45.100 -0.044 0.000 0.783 465 G HN 0.791 nan 8.290 nan 0.000 0.533 466 L N 0.863 122.059 121.223 -0.045 0.000 2.496 466 L HA 0.890 5.230 4.340 0.000 0.000 0.189 466 L C 0.998 177.803 176.870 -0.108 0.000 1.308 466 L CA 1.128 55.939 54.840 -0.049 0.000 0.912 466 L CB 0.102 42.160 42.059 -0.000 0.000 1.148 466 L HN 0.340 nan 8.230 nan 0.000 0.537 467 A N -1.471 121.277 122.820 -0.120 0.000 2.455 467 A HA 0.741 5.061 4.320 0.000 0.000 0.300 467 A C -0.660 176.741 177.584 -0.304 0.000 1.040 467 A CA 0.093 51.970 52.037 -0.267 0.000 0.697 467 A CB 1.163 19.980 19.000 -0.304 0.000 1.265 467 A HN 0.468 nan 8.150 nan 0.000 0.407 468 G N 0.395 108.940 108.800 -0.425 0.000 2.591 468 G HA2 0.650 4.610 3.960 0.000 0.000 0.306 468 G HA3 0.650 4.610 3.960 0.000 0.000 0.306 468 G C -1.592 173.105 174.900 -0.338 0.000 1.334 468 G CA -0.421 44.523 45.100 -0.260 0.000 0.981 468 G HN 0.539 nan 8.290 nan 0.000 0.491 469 Y N 0.097 120.476 120.300 0.132 0.000 2.499 469 Y HA 0.747 5.297 4.550 0.000 0.000 0.347 469 Y C -0.165 175.799 175.900 0.107 0.000 0.987 469 Y CA -1.567 56.640 58.100 0.179 0.000 1.044 469 Y CB 2.312 40.977 38.460 0.341 0.000 1.245 469 Y HN 0.705 nan 8.280 nan 0.000 0.461 470 F N -0.269 119.615 119.950 -0.109 0.000 2.628 470 F HA 0.722 5.250 4.527 0.000 0.000 0.309 470 F C -2.364 173.331 175.800 -0.174 0.000 1.108 470 F CA -1.489 56.432 58.000 -0.131 0.000 0.971 470 F CB 1.345 40.421 39.000 0.126 0.000 1.279 470 F HN 0.328 nan 8.300 nan 0.000 0.441 471 Y N 2.021 122.149 120.300 -0.285 0.000 2.331 471 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 471 Y C 0.056 175.893 175.900 -0.106 0.000 0.992 471 Y CA -0.706 57.210 58.100 -0.306 0.000 1.121 471 Y CB 2.053 40.358 38.460 -0.258 0.000 1.184 471 Y HN 0.795 nan 8.280 nan 0.000 0.469 472 S N 2.740 118.356 115.700 -0.139 0.000 2.599 472 S HA 0.154 4.624 4.470 0.000 0.000 0.269 472 S C -0.157 174.365 174.600 -0.130 0.000 1.135 472 S CA -0.784 57.360 58.200 -0.093 0.000 1.027 472 S CB 0.743 63.813 63.200 -0.217 0.000 1.129 472 S HN 0.647 nan 8.310 nan 0.000 0.458 473 Q N 1.811 121.579 119.800 -0.053 0.000 2.541 473 Q HA 0.054 4.394 4.340 0.000 0.000 0.215 473 Q C 0.087 176.061 176.000 -0.043 0.000 0.977 473 Q CA 0.666 56.441 55.803 -0.046 0.000 0.934 473 Q CB -0.383 28.347 28.738 -0.013 0.000 0.988 473 Q HN 0.770 nan 8.270 nan 0.000 0.521 474 D N 0.357 120.725 120.400 -0.053 0.000 2.316 474 D HA 0.100 4.740 4.640 0.000 0.000 0.245 474 D C -1.830 174.457 176.300 -0.021 0.000 1.171 474 D CA -2.204 51.777 54.000 -0.032 0.000 0.856 474 D CB 1.499 42.275 40.800 -0.040 0.000 1.090 474 D HN -0.159 nan 8.370 nan 0.000 0.476 475 P HA -0.154 nan 4.420 nan 0.000 0.216 475 P C 0.889 178.304 177.300 0.192 0.000 1.153 475 P CA 1.740 64.888 63.100 0.080 0.000 0.858 475 P CB 0.175 31.934 31.700 0.097 0.000 0.789 476 A N -0.062 122.843 122.820 0.141 0.000 1.835 476 A HA -0.296 4.024 4.320 0.000 0.000 0.215 476 A C 2.421 180.088 177.584 0.138 0.000 1.199 476 A CA 2.048 54.176 52.037 0.153 0.000 0.615 476 A CB -1.747 17.285 19.000 0.054 0.000 0.838 476 A HN 0.191 nan 8.150 nan 0.000 0.444 477 Q N -0.410 119.405 119.800 0.025 0.000 2.268 477 Q HA -0.206 4.134 4.340 0.000 0.000 0.210 477 Q C 1.852 177.853 176.000 0.002 0.000 0.988 477 Q CA 1.717 57.483 55.803 -0.061 0.000 0.883 477 Q CB -0.365 28.253 28.738 -0.200 0.000 0.911 477 Q HN 0.755 nan 8.270 nan 0.000 0.430 478 I N -0.738 119.869 120.570 0.063 0.000 2.090 478 I HA -0.297 3.873 4.170 0.000 0.000 0.236 478 I C 1.818 178.003 176.117 0.114 0.000 1.064 478 I CA 1.560 62.935 61.300 0.125 0.000 1.324 478 I CB -0.521 37.403 38.000 -0.128 0.000 1.044 478 I HN 0.367 nan 8.210 nan 0.000 0.399 479 W N 1.262 122.577 121.300 0.024 0.000 2.317 479 W HA -0.217 4.443 4.660 0.000 0.000 0.318 479 W C 2.888 179.374 176.519 -0.056 0.000 1.227 479 W CA 1.259 58.597 57.345 -0.012 0.000 1.269 479 W CB -0.597 28.849 29.460 -0.024 0.000 1.155 479 W HN -0.003 nan 8.180 nan 0.000 0.484 480 R N -0.171 120.433 120.500 0.173 0.000 2.088 480 R HA -0.170 4.170 4.340 0.000 0.000 0.232 480 R C 2.015 178.273 176.300 -0.069 0.000 1.136 480 R CA 2.017 58.139 56.100 0.037 0.000 0.926 480 R CB -1.458 28.843 30.300 0.002 0.000 0.837 480 R HN 0.083 nan 8.270 nan 0.000 0.429 481 V N 1.402 121.220 119.914 -0.159 0.000 2.219 481 V HA -0.321 3.799 4.120 0.000 0.000 0.248 481 V C 2.493 178.314 176.094 -0.454 0.000 1.053 481 V CA 2.183 64.272 62.300 -0.352 0.000 1.009 481 V CB -0.927 30.544 31.823 -0.587 0.000 0.636 481 V HN 0.524 nan 8.190 nan 0.000 0.445 482 A N -1.008 121.501 122.820 -0.519 0.000 2.084 482 A HA -0.281 4.039 4.320 0.000 0.000 0.221 482 A C 2.114 179.589 177.584 -0.181 0.000 1.161 482 A CA 2.223 54.041 52.037 -0.365 0.000 0.653 482 A CB -0.457 18.471 19.000 -0.121 0.000 0.802 482 A HN 0.740 nan 8.150 nan 0.000 0.457 483 E N -1.097 119.044 120.200 -0.098 0.000 2.166 483 E HA -0.068 4.282 4.350 0.000 0.000 0.192 483 E C 1.994 178.553 176.600 -0.069 0.000 0.967 483 E CA 0.663 57.038 56.400 -0.041 0.000 0.840 483 E CB -0.061 29.661 29.700 0.036 0.000 0.795 483 E HN 0.770 nan 8.360 nan 0.000 0.470 484 Q N 0.368 120.114 119.800 -0.091 0.000 2.432 484 Q HA 0.011 4.351 4.340 0.000 0.000 0.205 484 Q C 0.020 175.954 176.000 -0.110 0.000 0.945 484 Q CA 0.058 55.809 55.803 -0.086 0.000 0.924 484 Q CB 0.238 28.927 28.738 -0.081 0.000 1.016 484 Q HN 0.065 nan 8.270 nan 0.000 0.503 485 L N 2.718 123.848 121.223 -0.154 0.000 2.623 485 L HA -0.022 4.318 4.340 0.000 0.000 0.281 485 L C 0.123 176.918 176.870 -0.125 0.000 1.150 485 L CA 0.782 55.522 54.840 -0.167 0.000 0.965 485 L CB -0.122 41.791 42.059 -0.244 0.000 1.303 485 L HN 0.083 nan 8.230 nan 0.000 0.467 486 E N 3.026 123.167 120.200 -0.098 0.000 1.896 486 E HA 0.123 4.474 4.350 0.000 0.000 0.276 486 E C -0.211 176.339 176.600 -0.083 0.000 1.171 486 E CA 0.010 56.362 56.400 -0.080 0.000 1.118 486 E CB 0.463 30.126 29.700 -0.062 0.000 1.077 486 E HN 0.433 nan 8.360 nan 0.000 0.452 487 V N 0.344 120.199 119.914 -0.098 0.000 3.069 487 V HA 0.625 4.745 4.120 0.000 0.000 0.312 487 V C 0.565 176.592 176.094 -0.111 0.000 1.369 487 V CA -0.113 62.123 62.300 -0.106 0.000 1.047 487 V CB 1.932 33.673 31.823 -0.136 0.000 1.098 487 V HN 0.408 nan 8.190 nan 0.000 0.473 488 G N 0.214 108.937 108.800 -0.128 0.000 2.781 488 G HA2 0.365 4.325 3.960 0.000 0.000 0.208 488 G HA3 0.365 4.325 3.960 0.000 0.000 0.208 488 G C -0.056 174.734 174.900 -0.183 0.000 1.099 488 G CA -0.053 44.968 45.100 -0.131 0.000 0.776 488 G HN 0.477 nan 8.290 nan 0.000 0.532 489 M N 1.081 120.541 119.600 -0.233 0.000 2.277 489 M HA 0.412 4.892 4.480 0.000 0.000 0.282 489 M C -1.688 174.417 176.300 -0.324 0.000 1.074 489 M CA -0.458 54.661 55.300 -0.301 0.000 0.954 489 M CB 3.357 35.701 32.600 -0.426 0.000 1.672 489 M HN -0.248 nan 8.290 nan 0.000 0.471 490 V N 1.670 121.427 119.914 -0.261 0.000 2.448 490 V HA 0.749 4.869 4.120 0.000 0.000 0.295 490 V C 0.353 176.348 176.094 -0.165 0.000 1.025 490 V CA -0.685 61.484 62.300 -0.218 0.000 0.859 490 V CB 1.831 33.582 31.823 -0.119 0.000 0.988 490 V HN 0.988 nan 8.190 nan 0.000 0.431 491 G N 3.709 112.410 108.800 -0.164 0.000 2.356 491 G HA2 0.517 4.477 3.960 0.000 0.000 0.312 491 G HA3 0.517 4.477 3.960 0.000 0.000 0.312 491 G C -0.600 174.274 174.900 -0.044 0.000 1.096 491 G CA -0.286 44.811 45.100 -0.005 0.000 0.950 491 G HN 0.523 nan 8.290 nan 0.000 0.428 492 V N 4.084 123.885 119.914 -0.188 0.000 2.498 492 V HA 0.114 4.234 4.120 0.000 0.000 0.279 492 V C 0.986 176.731 176.094 -0.581 0.000 1.048 492 V CA -0.751 61.266 62.300 -0.473 0.000 0.967 492 V CB 1.122 32.717 31.823 -0.381 0.000 0.988 492 V HN 0.900 nan 8.190 nan 0.000 0.473 493 N N 2.738 120.867 118.700 -0.952 0.000 2.666 493 N HA -0.220 4.520 4.740 0.000 0.000 0.249 493 N C 0.001 175.082 175.510 -0.715 0.000 1.063 493 N CA 1.266 53.647 53.050 -1.115 0.000 0.750 493 N CB -0.237 37.971 38.487 -0.465 0.000 0.992 493 N HN 0.860 nan 8.380 nan 0.000 0.542 494 E N -1.838 118.015 120.200 -0.578 0.000 2.366 494 E HA 0.591 4.941 4.350 0.000 0.000 0.278 494 E C 0.579 177.226 176.600 0.079 0.000 0.923 494 E CA -0.302 56.036 56.400 -0.103 0.000 0.761 494 E CB 1.186 30.853 29.700 -0.055 0.000 1.231 494 E HN -0.030 nan 8.360 nan 0.000 0.443 495 G N 2.270 111.175 108.800 0.175 0.000 3.044 495 G HA2 0.245 4.205 3.960 0.000 0.000 0.223 495 G HA3 0.245 4.205 3.960 0.000 0.000 0.223 495 G C -0.292 174.603 174.900 -0.007 0.000 1.123 495 G CA -0.082 45.057 45.100 0.065 0.000 0.765 495 G HN 0.304 nan 8.290 nan 0.000 0.546 496 L N 1.651 122.933 121.223 0.098 0.000 2.343 496 L HA 0.493 4.833 4.340 0.000 0.000 0.278 496 L C 0.165 177.108 176.870 0.122 0.000 0.996 496 L CA -0.754 54.151 54.840 0.108 0.000 0.831 496 L CB 1.970 44.062 42.059 0.055 0.000 1.232 496 L HN 0.176 nan 8.230 nan 0.000 0.413 497 I N -1.464 119.202 120.570 0.160 0.000 3.762 497 I HA 0.308 4.479 4.170 0.000 0.000 0.333 497 I C 0.171 176.350 176.117 0.103 0.000 1.566 497 I CA -0.167 61.174 61.300 0.069 0.000 1.129 497 I CB 0.784 38.775 38.000 -0.016 0.000 1.218 497 I HN 0.344 nan 8.210 nan 0.000 0.456 498 S N 1.571 117.349 115.700 0.131 0.000 2.564 498 S HA 0.461 4.931 4.470 0.000 0.000 0.278 498 S C 0.215 174.835 174.600 0.035 0.000 1.333 498 S CA -0.180 58.110 58.200 0.150 0.000 1.048 498 S CB 1.011 63.991 63.200 -0.367 0.000 0.900 498 S HN 0.599 nan 8.310 nan 0.000 0.505 499 S N 1.088 116.876 115.700 0.146 0.000 2.581 499 S HA 0.088 4.559 4.470 0.000 0.000 0.306 499 S C 0.468 175.071 174.600 0.005 0.000 1.080 499 S CA -0.390 57.832 58.200 0.037 0.000 0.925 499 S CB 0.068 63.284 63.200 0.026 0.000 1.128 499 S HN 0.747 nan 8.310 nan 0.000 0.451 500 V N 2.532 122.282 119.914 -0.273 0.000 2.594 500 V HA -0.031 4.089 4.120 0.000 0.000 0.253 500 V C 2.022 177.729 176.094 -0.645 0.000 1.069 500 V CA 1.943 63.877 62.300 -0.610 0.000 1.082 500 V CB -0.866 30.457 31.823 -0.833 0.000 0.680 500 V HN 0.906 nan 8.190 nan 0.000 0.469 501 E N -0.345 119.470 120.200 -0.642 0.000 2.502 501 E HA 0.062 4.412 4.350 0.000 0.000 0.194 501 E C 0.672 176.973 176.600 -0.498 0.000 1.062 501 E CA 0.319 56.141 56.400 -0.965 0.000 0.867 501 E CB -0.272 29.069 29.700 -0.600 0.000 0.888 501 E HN 0.673 nan 8.360 nan 0.000 0.510 502 C N 2.302 121.495 119.300 -0.178 0.000 2.401 502 C HA 0.456 4.916 4.460 0.000 0.000 0.356 502 C C -2.350 172.738 174.990 0.163 0.000 1.192 502 C CA -1.675 57.344 59.018 0.001 0.000 2.028 502 C CB 1.794 29.554 27.740 0.034 0.000 2.344 502 C HN 0.171 nan 8.230 nan 0.000 0.525 503 P HA 0.232 nan 4.420 nan 0.000 0.280 503 P C -1.143 176.243 177.300 0.144 0.000 1.386 503 P CA 0.177 63.389 63.100 0.188 0.000 0.899 503 P CB 0.001 31.804 31.700 0.171 0.000 1.098 504 F N 3.202 123.176 119.950 0.040 0.000 2.411 504 F HA 0.659 5.186 4.527 0.000 0.000 0.350 504 F C 1.337 177.132 175.800 -0.008 0.000 1.114 504 F CA 0.746 58.757 58.000 0.019 0.000 1.135 504 F CB 1.498 40.528 39.000 0.050 0.000 1.120 504 F HN 0.499 nan 8.300 nan 0.000 0.495 505 G N 1.219 110.062 108.800 0.073 0.000 2.325 505 G HA2 0.481 4.442 3.960 0.000 0.000 0.297 505 G HA3 0.481 4.442 3.960 0.000 0.000 0.297 505 G C -1.211 173.671 174.900 -0.030 0.000 1.448 505 G CA -0.248 44.868 45.100 0.027 0.000 0.838 505 G HN 0.905 nan 8.290 nan 0.000 0.579 506 G N -1.843 106.937 108.800 -0.033 0.000 3.016 506 G HA2 1.004 4.964 3.960 0.000 0.000 0.270 506 G HA3 1.004 4.964 3.960 0.000 0.000 0.270 506 G C -0.297 174.575 174.900 -0.046 0.000 1.352 506 G CA 0.109 45.181 45.100 -0.046 0.000 1.060 506 G HN 1.956 nan 8.290 nan 0.000 0.538 507 V N -3.935 115.951 119.914 -0.046 0.000 3.141 507 V HA 0.775 4.895 4.120 0.000 0.000 0.312 507 V C 0.493 176.567 176.094 -0.034 0.000 1.157 507 V CA -0.804 61.470 62.300 -0.044 0.000 1.041 507 V CB 1.553 33.346 31.823 -0.051 0.000 1.071 507 V HN 0.989 nan 8.190 nan 0.000 0.441 508 K N -0.029 120.352 120.400 -0.031 0.000 1.824 508 K HA -0.341 3.979 4.320 0.000 0.000 0.120 508 K C 1.174 177.764 176.600 -0.018 0.000 1.268 508 K CA 2.192 58.464 56.287 -0.024 0.000 0.420 508 K CB -1.183 31.303 32.500 -0.023 0.000 0.586 508 K HN 0.936 nan 8.250 nan 0.000 0.907 509 Q N 0.664 120.458 119.800 -0.011 0.000 2.403 509 Q HA 0.103 4.443 4.340 0.000 0.000 0.203 509 Q C 0.776 176.777 176.000 0.002 0.000 0.932 509 Q CA 0.195 55.996 55.803 -0.003 0.000 0.945 509 Q CB 0.242 28.983 28.738 0.005 0.000 1.045 509 Q HN 0.319 nan 8.270 nan 0.000 0.511 510 S N 0.263 115.959 115.700 -0.005 0.000 2.710 510 S HA 0.277 4.747 4.470 0.000 0.000 0.224 510 S C 0.313 174.903 174.600 -0.016 0.000 0.948 510 S CA 0.327 58.525 58.200 -0.004 0.000 0.949 510 S CB 0.400 63.597 63.200 -0.006 0.000 0.778 510 S HN 0.556 nan 8.310 nan 0.000 0.498 511 G N 0.604 109.394 108.800 -0.017 0.000 2.351 511 G HA2 0.182 4.142 3.960 0.000 0.000 0.353 511 G HA3 0.182 4.142 3.960 0.000 0.000 0.353 511 G C -2.022 172.863 174.900 -0.025 0.000 1.358 511 G CA -1.115 43.970 45.100 -0.024 0.000 0.995 511 G HN 0.172 nan 8.290 nan 0.000 0.611 512 L N 0.592 121.799 121.223 -0.026 0.000 2.408 512 L HA 0.714 5.055 4.340 0.000 0.000 0.268 512 L C 0.972 177.821 176.870 -0.034 0.000 0.986 512 L CA -0.048 54.773 54.840 -0.030 0.000 0.820 512 L CB 1.559 43.600 42.059 -0.029 0.000 1.303 512 L HN 2.352 nan 8.230 nan 0.000 0.411 513 G N 2.525 111.302 108.800 -0.038 0.000 2.888 513 G HA2 -0.159 3.801 3.960 0.000 0.000 0.441 513 G HA3 -0.159 3.801 3.960 0.000 0.000 0.441 513 G C -0.806 174.088 174.900 -0.010 0.000 1.461 513 G CA -0.695 44.384 45.100 -0.035 0.000 0.897 513 G HN 0.555 nan 8.290 nan 0.000 0.547 514 R N 0.246 120.757 120.500 0.019 0.000 2.919 514 R HA 0.654 4.995 4.340 0.000 0.000 0.260 514 R C -0.253 176.112 176.300 0.108 0.000 1.067 514 R CA -0.716 55.425 56.100 0.069 0.000 1.003 514 R CB 1.670 32.022 30.300 0.087 0.000 1.192 514 R HN 0.768 nan 8.270 nan 0.000 0.488 515 E N -0.399 119.888 120.200 0.145 0.000 2.288 515 E HA 0.559 4.909 4.350 0.000 0.000 0.268 515 E C -0.419 176.303 176.600 0.204 0.000 0.885 515 E CA -0.802 55.681 56.400 0.137 0.000 0.767 515 E CB 2.202 31.899 29.700 -0.005 0.000 1.220 515 E HN 0.782 nan 8.360 nan 0.000 0.427 516 G N 1.904 110.906 108.800 0.337 0.000 2.846 516 G HA2 0.030 3.990 3.960 0.000 0.000 0.660 516 G HA3 0.030 3.990 3.960 0.000 0.000 0.660 516 G C -0.048 174.876 174.900 0.041 0.000 1.464 516 G CA -0.130 45.087 45.100 0.196 0.000 0.891 516 G HN 1.735 nan 8.290 nan 0.000 0.552 517 S N -1.822 113.617 115.700 -0.435 0.000 3.832 517 S HA -0.094 4.376 4.470 0.000 0.000 0.719 517 S C 1.333 176.020 174.600 0.144 0.000 1.382 517 S CA 1.300 59.288 58.200 -0.354 0.000 1.406 517 S CB -0.918 62.236 63.200 -0.077 0.000 0.425 517 S HN 2.732 nan 8.310 nan 0.000 0.834 518 K N 0.630 121.179 120.400 0.249 0.000 2.362 518 K HA -0.113 4.207 4.320 0.000 0.000 0.202 518 K C 1.590 178.272 176.600 0.137 0.000 1.045 518 K CA 2.181 58.597 56.287 0.215 0.000 0.936 518 K CB -0.542 31.940 32.500 -0.031 0.000 0.747 518 K HN 0.724 nan 8.250 nan 0.000 0.467 519 Y N 0.292 120.707 120.300 0.192 0.000 2.510 519 Y HA 0.131 4.681 4.550 0.000 0.000 0.273 519 Y C 2.594 178.612 175.900 0.197 0.000 1.119 519 Y CA -0.153 58.041 58.100 0.157 0.000 1.286 519 Y CB 0.456 38.977 38.460 0.102 0.000 1.061 519 Y HN 0.300 nan 8.280 nan 0.000 0.542 520 G N 0.327 109.386 108.800 0.431 0.000 2.408 520 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 520 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 520 G C 1.496 176.670 174.900 0.457 0.000 1.156 520 G CA 0.324 45.691 45.100 0.444 0.000 0.793 520 G HN 0.446 nan 8.290 nan 0.000 0.535 521 I N 0.865 121.777 120.570 0.569 0.000 2.800 521 I HA -0.122 4.048 4.170 0.000 0.000 0.266 521 I C 1.294 177.609 176.117 0.330 0.000 1.249 521 I CA 0.959 62.512 61.300 0.421 0.000 1.458 521 I CB 0.020 38.279 38.000 0.431 0.000 1.093 521 I HN 0.059 nan 8.210 nan 0.000 0.466 522 D N 0.872 121.437 120.400 0.274 0.000 2.269 522 D HA -0.141 4.499 4.640 0.000 0.000 0.208 522 D C 1.740 178.096 176.300 0.093 0.000 0.963 522 D CA 0.624 54.733 54.000 0.180 0.000 0.864 522 D CB -0.117 40.781 40.800 0.162 0.000 0.936 522 D HN 0.401 nan 8.370 nan 0.000 0.505 523 E N 0.056 120.285 120.200 0.049 0.000 2.396 523 E HA -0.146 4.204 4.350 0.000 0.000 0.200 523 E C 0.506 176.760 176.600 -0.577 0.000 1.023 523 E CA 0.603 56.842 56.400 -0.268 0.000 0.857 523 E CB -0.156 29.316 29.700 -0.380 0.000 0.775 523 E HN 0.575 nan 8.360 nan 0.000 0.525 524 Y N -0.726 119.581 120.300 0.012 0.000 2.706 524 Y HA 0.218 4.769 4.550 0.000 0.000 0.255 524 Y C 0.224 176.141 175.900 0.027 0.000 1.163 524 Y CA -0.434 57.666 58.100 0.000 0.000 1.174 524 Y CB 0.820 39.267 38.460 -0.022 0.000 1.200 524 Y HN -0.172 nan 8.280 nan 0.000 0.544 525 L N 0.635 121.930 121.223 0.119 0.000 2.333 525 L HA 0.563 4.903 4.340 0.000 0.000 0.263 525 L C -0.353 176.562 176.870 0.075 0.000 1.014 525 L CA -1.017 53.891 54.840 0.113 0.000 0.820 525 L CB 2.075 44.208 42.059 0.124 0.000 1.352 525 L HN 0.014 nan 8.230 nan 0.000 0.421 526 E N 1.648 121.898 120.200 0.083 0.000 2.248 526 E HA 0.493 4.843 4.350 0.000 0.000 0.267 526 E C -1.077 175.572 176.600 0.082 0.000 0.877 526 E CA -0.635 55.807 56.400 0.070 0.000 0.759 526 E CB 2.886 32.628 29.700 0.070 0.000 1.182 526 E HN 0.398 nan 8.360 nan 0.000 0.418 527 L N 2.191 123.461 121.223 0.079 0.000 2.305 527 L HA 0.366 4.706 4.340 0.000 0.000 0.281 527 L C 0.540 177.470 176.870 0.101 0.000 1.085 527 L CA -0.271 54.624 54.840 0.092 0.000 0.813 527 L CB 0.755 42.868 42.059 0.089 0.000 1.157 527 L HN 0.168 nan 8.230 nan 0.000 0.436 528 K N 4.026 124.491 120.400 0.108 0.000 2.521 528 K HA 0.197 4.517 4.320 0.000 0.000 0.248 528 K C -1.000 175.685 176.600 0.141 0.000 0.978 528 K CA -0.670 55.681 56.287 0.106 0.000 0.947 528 K CB 0.885 33.426 32.500 0.068 0.000 1.165 528 K HN 0.401 nan 8.250 nan 0.000 0.445 529 Y N 3.355 123.676 120.300 0.035 0.000 2.411 529 Y HA 0.288 4.838 4.550 0.000 0.000 0.333 529 Y C -1.064 174.854 175.900 0.029 0.000 1.186 529 Y CA -0.080 58.041 58.100 0.035 0.000 1.381 529 Y CB 0.936 39.414 38.460 0.029 0.000 1.273 529 Y HN 0.180 nan 8.280 nan 0.000 0.546 530 V N 7.108 126.810 119.914 -0.353 0.000 2.439 530 V HA 0.098 4.218 4.120 0.000 0.000 0.277 530 V C -0.780 175.046 176.094 -0.447 0.000 1.008 530 V CA -1.164 60.884 62.300 -0.419 0.000 0.846 530 V CB 0.896 32.634 31.823 -0.142 0.000 1.031 530 V HN 1.039 nan 8.190 nan 0.000 0.441 531 C N 6.700 125.575 119.300 -0.709 0.000 2.459 531 C HA 0.339 4.799 4.460 0.000 0.000 0.358 531 C C 0.300 175.241 174.990 -0.081 0.000 1.162 531 C CA -0.358 58.482 59.018 -0.296 0.000 1.559 531 C CB -1.565 26.033 27.740 -0.237 0.000 2.132 531 C HN 0.822 nan 8.230 nan 0.000 0.536 532 Y N 5.562 125.811 120.300 -0.085 0.000 2.531 532 Y HA 0.466 5.017 4.550 0.000 0.000 0.347 532 Y C 0.963 176.843 175.900 -0.033 0.000 1.024 532 Y CA 0.587 58.655 58.100 -0.054 0.000 1.306 532 Y CB 0.385 38.825 38.460 -0.032 0.000 1.149 532 Y HN 0.880 nan 8.280 nan 0.000 0.527 533 G N 1.935 110.869 108.800 0.223 0.000 2.990 533 G HA2 0.442 4.403 3.960 0.000 0.000 0.208 533 G HA3 0.442 4.403 3.960 0.000 0.000 0.208 533 G C 0.313 175.320 174.900 0.179 0.000 1.334 533 G CA -0.660 44.535 45.100 0.158 0.000 1.024 533 G HN 1.113 nan 8.290 nan 0.000 0.574 534 G N -1.212 107.643 108.800 0.092 0.000 2.314 534 G HA2 -0.129 3.831 3.960 0.000 0.000 0.292 534 G HA3 -0.129 3.831 3.960 0.000 0.000 0.292 534 G C -0.050 174.897 174.900 0.080 0.000 1.059 534 G CA 0.818 45.963 45.100 0.075 0.000 0.982 534 G HN 0.589 nan 8.290 nan 0.000 0.505 535 L N 0.000 121.258 121.223 0.058 0.000 2.949 535 L HA 0.000 4.340 4.340 0.000 0.000 0.249 535 L CA 0.000 54.858 54.840 0.031 0.000 0.813 535 L CB 0.000 42.065 42.059 0.009 0.000 0.961 535 L HN 0.000 nan 8.230 nan 0.000 0.502