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 3chx_1_I DATA FIRST_RESID 40 DATA SEQUENCE HGEKSQQAFL RMRTLNWYDV KWSKTSLNVN ESMVLSGKVH VFSAWPQAVA DATA SEQUENCE NPKSSFLNAG EPGPVLVRTA QFIGEQFAPR SVSLEVGKDY AFSIDLKARR DATA SEQUENCE AGRWHVHAQI NVEGGGPIIG PGQWIEIKGD MADFKDPVTL LDGTTVDLET DATA SEQUENCE YGIDRIYAWH FPWMIAAAAW ILYWFFKKGI IASYLRISEG KDEEQIGDDD DATA SEQUENCE RRVGAIVLAV TILATIIGYA VTNSTFPRTI PLQAGLQKPL TPIIXXXXXX DATA SEQUENCE XXXXXVTAEL KGGVYKVPGR ELTIQVKVXX XXXXXXXXGE YTAAGLRFLN DATA SEQUENCE PDVFTTKXXX XDYLLADRGL STDPTPLAPG ETKTIEVKVQ DARWDIERLS DATA SEQUENCE DLAYDTDSQI GGLLMFFSPS GKRYATEIGG PVIPKFV 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 40 H HA 0.000 nan 4.556 nan 0.000 0.296 40 H C 0.000 175.325 175.328 -0.005 0.000 0.993 40 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 40 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 41 G N 0.567 109.419 108.800 0.086 0.000 2.286 41 G HA2 0.095 4.060 3.960 0.008 0.000 0.118 41 G HA3 0.095 4.060 3.960 0.008 0.000 0.118 41 G C -0.431 174.457 174.900 -0.021 0.000 1.267 41 G CA -0.067 45.038 45.100 0.007 0.000 1.171 41 G HN 0.440 nan 8.290 nan 0.000 0.465 42 E N 0.664 120.813 120.200 -0.086 0.000 4.063 42 E HA -0.398 3.957 4.350 0.008 0.000 0.235 42 E C 1.058 177.619 176.600 -0.066 0.000 1.571 42 E CA 1.951 58.286 56.400 -0.108 0.000 2.590 42 E CB -0.832 28.772 29.700 -0.160 0.000 2.139 42 E HN 1.507 nan 8.360 nan 0.000 0.398 43 K N -1.889 118.464 120.400 -0.079 0.000 10.031 43 K HA -0.287 4.038 4.320 0.008 0.000 0.514 43 K C 1.052 177.615 176.600 -0.061 0.000 0.374 43 K CA 2.130 58.380 56.287 -0.061 0.000 1.951 43 K CB -1.762 30.729 32.500 -0.015 0.000 0.736 43 K HN 0.565 nan 8.250 nan 0.000 1.121 44 S N 2.455 118.130 115.700 -0.042 0.000 4.175 44 S HA 0.067 4.542 4.470 0.008 0.000 0.193 44 S C -0.739 173.833 174.600 -0.047 0.000 1.373 44 S CA 0.083 58.264 58.200 -0.031 0.000 0.908 44 S CB -0.341 62.848 63.200 -0.018 0.000 1.547 44 S HN 0.222 nan 8.310 nan 0.000 0.440 45 Q N 2.713 122.475 119.800 -0.064 0.000 3.345 45 Q HA 0.057 4.402 4.340 0.008 0.000 0.204 45 Q C -0.992 174.957 176.000 -0.085 0.000 0.847 45 Q CA -0.410 55.346 55.803 -0.079 0.000 0.780 45 Q CB 0.927 29.604 28.738 -0.103 0.000 1.426 45 Q HN 0.770 nan 8.270 nan 0.000 0.460 46 Q N 0.180 119.944 119.800 -0.059 0.000 3.448 46 Q HA -0.102 4.243 4.340 0.008 0.000 0.375 46 Q C 0.867 176.834 176.000 -0.055 0.000 1.050 46 Q CA 0.755 56.532 55.803 -0.044 0.000 1.262 46 Q CB 0.078 28.825 28.738 0.015 0.000 0.969 46 Q HN 0.655 nan 8.270 nan 0.000 0.434 47 A N 5.860 128.635 122.820 -0.075 0.000 1.891 47 A HA -0.340 3.985 4.320 0.008 0.000 0.221 47 A C 1.457 179.060 177.584 0.031 0.000 1.394 47 A CA 2.128 54.124 52.037 -0.067 0.000 0.730 47 A CB -1.333 17.590 19.000 -0.129 0.000 0.845 47 A HN 1.116 nan 8.150 nan 0.000 0.471 48 F N -0.171 119.718 119.950 -0.101 0.000 2.282 48 F HA -0.430 4.102 4.527 0.008 0.000 0.265 48 F C 1.954 177.711 175.800 -0.072 0.000 1.139 48 F CA 2.369 60.329 58.000 -0.067 0.000 1.505 48 F CB -0.601 38.376 39.000 -0.039 0.000 0.829 48 F HN 0.288 nan 8.300 nan 0.000 0.496 49 L N -0.091 120.950 121.223 -0.303 0.000 2.044 49 L HA -0.175 4.170 4.340 0.008 0.000 0.205 49 L C 2.604 179.343 176.870 -0.217 0.000 1.075 49 L CA 1.584 56.161 54.840 -0.438 0.000 0.747 49 L CB -0.872 40.826 42.059 -0.601 0.000 0.903 49 L HN 0.252 nan 8.230 nan 0.000 0.435 50 R N 0.365 120.767 120.500 -0.163 0.000 2.226 50 R HA -0.208 4.137 4.340 0.008 0.000 0.246 50 R C 1.984 178.236 176.300 -0.079 0.000 1.161 50 R CA 1.471 57.499 56.100 -0.121 0.000 0.997 50 R CB -0.091 30.139 30.300 -0.117 0.000 0.870 50 R HN 0.303 nan 8.270 nan 0.000 0.465 51 M N -0.542 119.026 119.600 -0.054 0.000 2.419 51 M HA 0.136 4.621 4.480 0.008 0.000 0.252 51 M C 0.224 176.459 176.300 -0.108 0.000 1.143 51 M CA 0.438 55.711 55.300 -0.044 0.000 0.985 51 M CB 0.569 33.172 32.600 0.006 0.000 1.489 51 M HN -0.020 nan 8.290 nan 0.000 0.484 52 R N -2.061 118.386 120.500 -0.087 0.000 2.527 52 R HA 0.122 4.467 4.340 0.008 0.000 0.402 52 R C 1.265 177.540 176.300 -0.042 0.000 0.933 52 R CA 0.232 56.339 56.100 0.012 0.000 1.171 52 R CB 0.588 31.072 30.300 0.305 0.000 1.612 52 R HN 0.207 nan 8.270 nan 0.000 0.546 53 T N -0.565 113.844 114.554 -0.242 0.000 3.044 53 T HA 0.370 4.725 4.350 0.008 0.000 0.237 53 T C 0.109 174.790 174.700 -0.031 0.000 1.001 53 T CA 0.551 62.337 62.100 -0.522 0.000 1.160 53 T CB 0.452 69.005 68.868 -0.525 0.000 0.889 53 T HN -0.040 nan 8.240 nan 0.000 0.442 54 L N 2.538 123.802 121.223 0.067 0.000 2.470 54 L HA 0.520 4.865 4.340 0.008 0.000 0.268 54 L C -1.309 175.642 176.870 0.135 0.000 0.964 54 L CA -1.032 53.871 54.840 0.105 0.000 0.839 54 L CB 2.228 44.377 42.059 0.149 0.000 1.276 54 L HN 0.131 nan 8.230 nan 0.000 0.403 55 N N 2.739 121.440 118.700 0.002 0.000 2.420 55 N HA 0.207 4.952 4.740 0.008 0.000 0.249 55 N C -1.359 174.172 175.510 0.034 0.000 1.033 55 N CA -0.275 52.838 53.050 0.105 0.000 0.944 55 N CB 1.050 39.635 38.487 0.164 0.000 1.113 55 N HN 0.363 nan 8.380 nan 0.000 0.502 56 W N 4.328 125.654 121.300 0.042 0.000 2.317 56 W HA 0.242 4.906 4.660 0.008 0.000 0.327 56 W C 0.168 176.732 176.519 0.074 0.000 1.036 56 W CA -0.721 56.641 57.345 0.027 0.000 1.419 56 W CB -0.183 29.301 29.460 0.041 0.000 1.253 56 W HN 0.396 nan 8.180 nan 0.000 0.392 57 Y N -1.128 119.264 120.300 0.154 0.000 2.659 57 Y HA 0.625 5.179 4.550 0.008 0.000 0.333 57 Y C 0.182 176.105 175.900 0.038 0.000 1.064 57 Y CA -2.701 55.449 58.100 0.084 0.000 1.141 57 Y CB 0.538 39.020 38.460 0.036 0.000 1.316 57 Y HN 0.240 nan 8.280 nan 0.000 0.509 58 D N -0.005 120.601 120.400 0.343 0.000 2.904 58 D HA -0.066 4.579 4.640 0.008 0.000 0.231 58 D C -1.523 174.730 176.300 -0.078 0.000 1.185 58 D CA 0.736 54.824 54.000 0.147 0.000 0.783 58 D CB -1.068 39.852 40.800 0.200 0.000 0.961 58 D HN 0.555 nan 8.370 nan 0.000 0.409 59 V N 0.902 120.782 119.914 -0.057 0.000 2.407 59 V HA 0.532 4.657 4.120 0.008 0.000 0.291 59 V C 0.594 176.444 176.094 -0.407 0.000 1.018 59 V CA -0.497 61.650 62.300 -0.256 0.000 0.842 59 V CB 2.150 33.938 31.823 -0.059 0.000 0.996 59 V HN 0.124 nan 8.190 nan 0.000 0.426 60 K N 3.015 122.994 120.400 -0.700 0.000 2.283 60 K HA 0.663 4.987 4.320 0.008 0.000 0.257 60 K C -1.717 174.377 176.600 -0.844 0.000 1.066 60 K CA -0.877 55.127 56.287 -0.472 0.000 0.891 60 K CB 2.852 35.284 32.500 -0.114 0.000 1.438 60 K HN 0.547 nan 8.250 nan 0.000 0.464 61 W N 0.781 122.087 121.300 0.009 0.000 2.884 61 W HA 0.118 4.782 4.660 0.008 0.000 0.336 61 W C 0.971 177.500 176.519 0.017 0.000 1.038 61 W CA -0.694 56.658 57.345 0.012 0.000 1.247 61 W CB 1.763 31.225 29.460 0.004 0.000 1.351 61 W HN 0.763 nan 8.180 nan 0.000 0.446 62 S N 2.778 118.571 115.700 0.155 0.000 2.490 62 S HA -0.286 4.189 4.470 0.008 0.000 0.243 62 S C 1.313 175.989 174.600 0.127 0.000 1.052 62 S CA 1.896 60.163 58.200 0.112 0.000 1.254 62 S CB -0.035 63.219 63.200 0.091 0.000 1.191 62 S HN 0.434 nan 8.310 nan 0.000 0.422 63 K N -0.993 119.485 120.400 0.130 0.000 2.918 63 K HA 0.432 4.757 4.320 0.008 0.000 0.318 63 K C 0.832 177.499 176.600 0.111 0.000 0.995 63 K CA 0.983 57.330 56.287 0.101 0.000 1.187 63 K CB 0.223 32.773 32.500 0.084 0.000 1.413 63 K HN 0.389 nan 8.250 nan 0.000 0.556 64 T N -1.487 113.109 114.554 0.070 0.000 3.310 64 T HA 0.122 4.477 4.350 0.008 0.000 0.266 64 T C -0.786 173.924 174.700 0.018 0.000 0.842 64 T CA -0.286 61.837 62.100 0.038 0.000 0.815 64 T CB 0.179 69.061 68.868 0.024 0.000 1.247 64 T HN 0.297 nan 8.240 nan 0.000 0.697 65 S N 1.981 117.695 115.700 0.023 0.000 2.300 65 S HA 0.506 4.981 4.470 0.008 0.000 0.172 65 S C -0.150 174.464 174.600 0.023 0.000 1.484 65 S CA -0.455 57.751 58.200 0.009 0.000 1.265 65 S CB 0.262 63.461 63.200 -0.001 0.000 1.313 65 S HN 0.282 nan 8.310 nan 0.000 0.387 66 L N 1.878 123.123 121.223 0.036 0.000 2.464 66 L HA 0.400 4.744 4.340 0.008 0.000 0.264 66 L C 0.497 177.391 176.870 0.041 0.000 1.199 66 L CA -0.356 54.513 54.840 0.049 0.000 0.818 66 L CB 0.410 42.509 42.059 0.067 0.000 1.102 66 L HN 0.373 nan 8.230 nan 0.000 0.473 67 N N -0.682 118.049 118.700 0.051 0.000 2.457 67 N HA 0.218 4.963 4.740 0.008 0.000 0.290 67 N C 1.017 176.577 175.510 0.083 0.000 1.232 67 N CA -0.637 52.443 53.050 0.052 0.000 0.852 67 N CB 1.761 40.274 38.487 0.043 0.000 1.313 67 N HN 0.287 nan 8.380 nan 0.000 0.522 68 V N 0.919 120.888 119.914 0.091 0.000 2.391 68 V HA -0.332 3.793 4.120 0.008 0.000 0.271 68 V C 0.525 176.770 176.094 0.251 0.000 1.170 68 V CA 2.234 64.625 62.300 0.151 0.000 1.125 68 V CB -0.775 31.134 31.823 0.144 0.000 0.772 68 V HN 0.688 nan 8.190 nan 0.000 0.456 69 N N -2.456 116.358 118.700 0.190 0.000 2.081 69 N HA 0.166 4.911 4.740 0.008 0.000 0.230 69 N C -0.079 175.518 175.510 0.146 0.000 1.351 69 N CA -0.149 53.033 53.050 0.220 0.000 0.840 69 N CB 0.509 39.083 38.487 0.144 0.000 1.189 69 N HN 0.547 nan 8.380 nan 0.000 0.503 70 E N 0.757 121.023 120.200 0.111 0.000 2.313 70 E HA 0.293 4.648 4.350 0.008 0.000 0.276 70 E C -0.346 176.309 176.600 0.092 0.000 1.031 70 E CA 0.040 56.491 56.400 0.085 0.000 0.857 70 E CB 0.874 30.614 29.700 0.066 0.000 1.040 70 E HN 0.067 nan 8.360 nan 0.000 0.408 71 S N 2.837 118.587 115.700 0.082 0.000 2.584 71 S HA 0.344 4.819 4.470 0.008 0.000 0.273 71 S C -0.107 174.543 174.600 0.083 0.000 1.311 71 S CA -0.283 57.967 58.200 0.084 0.000 1.034 71 S CB 0.730 63.972 63.200 0.070 0.000 0.939 71 S HN 0.458 nan 8.310 nan 0.000 0.513 72 M N 2.365 122.022 119.600 0.095 0.000 2.658 72 M HA 0.629 5.114 4.480 0.008 0.000 0.295 72 M C -2.103 174.261 176.300 0.107 0.000 1.248 72 M CA -0.763 54.602 55.300 0.109 0.000 0.843 72 M CB 1.810 34.494 32.600 0.140 0.000 1.749 72 M HN 0.402 nan 8.290 nan 0.000 0.464 73 V N 3.373 123.348 119.914 0.102 0.000 2.525 73 V HA 0.415 4.540 4.120 0.008 0.000 0.299 73 V C -0.537 175.558 176.094 0.002 0.000 1.034 73 V CA -1.012 61.328 62.300 0.066 0.000 0.863 73 V CB 1.429 33.278 31.823 0.043 0.000 0.999 73 V HN 0.685 nan 8.190 nan 0.000 0.423 74 L N 3.698 124.920 121.223 -0.002 0.000 2.416 74 L HA 0.462 4.807 4.340 0.008 0.000 0.272 74 L C 0.338 177.014 176.870 -0.322 0.000 1.161 74 L CA 0.996 55.727 54.840 -0.181 0.000 0.845 74 L CB 1.396 43.500 42.059 0.074 0.000 1.119 74 L HN 0.870 nan 8.230 nan 0.000 0.464 75 S N 3.091 118.408 115.700 -0.638 0.000 2.552 75 S HA 0.860 5.335 4.470 0.008 0.000 0.314 75 S C 0.034 174.163 174.600 -0.786 0.000 1.099 75 S CA -0.579 57.256 58.200 -0.609 0.000 1.070 75 S CB 1.690 64.618 63.200 -0.453 0.000 0.998 75 S HN 0.955 nan 8.310 nan 0.000 0.474 76 G N 2.203 110.276 108.800 -1.211 0.000 2.702 76 G HA2 0.566 4.531 3.960 0.008 0.000 0.296 76 G HA3 0.566 4.531 3.960 0.008 0.000 0.296 76 G C -2.002 172.069 174.900 -1.382 0.000 1.463 76 G CA -0.888 43.408 45.100 -1.340 0.000 0.890 76 G HN 0.470 nan 8.290 nan 0.000 0.534 77 K N 0.583 120.538 120.400 -0.741 0.000 2.426 77 K HA 0.705 5.030 4.320 0.008 0.000 0.254 77 K C -1.069 175.022 176.600 -0.848 0.000 0.936 77 K CA -0.790 55.092 56.287 -0.676 0.000 0.801 77 K CB 2.996 35.117 32.500 -0.631 0.000 1.139 77 K HN 0.292 nan 8.250 nan 0.000 0.424 78 V N 2.067 121.665 119.914 -0.526 0.000 2.789 78 V HA 0.264 4.389 4.120 0.008 0.000 0.311 78 V C -0.610 175.363 176.094 -0.201 0.000 1.073 78 V CA -0.937 61.041 62.300 -0.536 0.000 0.921 78 V CB 1.866 33.222 31.823 -0.779 0.000 1.009 78 V HN 0.802 nan 8.190 nan 0.000 0.426 79 H N 2.811 121.781 119.070 -0.166 0.000 2.472 79 H HA 0.690 5.250 4.556 0.008 0.000 0.335 79 H C -1.124 174.255 175.328 0.086 0.000 1.136 79 H CA -0.779 55.299 56.048 0.050 0.000 1.264 79 H CB 2.081 31.946 29.762 0.171 0.000 1.486 79 H HN 0.489 nan 8.280 nan 0.000 0.517 80 V N 5.601 125.437 119.914 -0.131 0.000 2.294 80 V HA 0.137 4.262 4.120 0.008 0.000 0.272 80 V C 0.410 176.323 176.094 -0.302 0.000 1.027 80 V CA -0.798 61.457 62.300 -0.076 0.000 0.823 80 V CB -0.470 31.422 31.823 0.116 0.000 1.030 80 V HN 0.657 nan 8.190 nan 0.000 0.457 81 F N 2.761 122.471 119.950 -0.400 0.000 2.596 81 F HA -0.197 4.334 4.527 0.008 0.000 0.342 81 F C 1.701 177.527 175.800 0.043 0.000 1.074 81 F CA 0.906 58.782 58.000 -0.207 0.000 1.309 81 F CB 0.865 39.860 39.000 -0.009 0.000 0.970 81 F HN 0.607 nan 8.300 nan 0.000 0.623 82 S N 2.775 118.460 115.700 -0.026 0.000 2.439 82 S HA 0.110 4.585 4.470 0.008 0.000 0.224 82 S C 0.622 175.039 174.600 -0.305 0.000 1.029 82 S CA 0.537 58.675 58.200 -0.104 0.000 0.946 82 S CB 0.288 63.501 63.200 0.021 0.000 0.797 82 S HN 0.658 nan 8.310 nan 0.000 0.504 83 A N 1.586 123.901 122.820 -0.841 0.000 3.173 83 A HA 0.275 4.600 4.320 0.008 0.000 0.304 83 A C -0.355 177.044 177.584 -0.308 0.000 1.318 83 A CA -0.640 51.091 52.037 -0.510 0.000 1.069 83 A CB -0.454 18.236 19.000 -0.516 0.000 1.147 83 A HN 0.582 nan 8.150 nan 0.000 0.547 84 W N 4.169 125.331 121.300 -0.231 0.000 2.347 84 W HA 0.103 4.768 4.660 0.008 0.000 0.333 84 W C -2.140 174.385 176.519 0.009 0.000 1.383 84 W CA -1.283 56.035 57.345 -0.046 0.000 1.283 84 W CB 0.639 30.082 29.460 -0.027 0.000 1.253 84 W HN 0.419 nan 8.180 nan 0.000 0.563 85 P HA -0.186 nan 4.420 nan 0.000 0.256 85 P C 0.640 177.954 177.300 0.023 0.000 1.189 85 P CA 0.652 63.690 63.100 -0.105 0.000 0.808 85 P CB 0.391 31.905 31.700 -0.310 0.000 0.793 86 Q N 4.121 123.997 119.800 0.127 0.000 2.242 86 Q HA -0.276 4.069 4.340 0.008 0.000 0.211 86 Q C 1.774 177.839 176.000 0.108 0.000 0.992 86 Q CA 2.302 58.192 55.803 0.146 0.000 0.889 86 Q CB -0.838 27.966 28.738 0.110 0.000 0.913 86 Q HN 0.429 nan 8.270 nan 0.000 0.422 87 A N 1.031 123.878 122.820 0.045 0.000 1.859 87 A HA -0.063 4.262 4.320 0.008 0.000 0.217 87 A C 1.190 178.785 177.584 0.019 0.000 1.198 87 A CA 1.496 53.532 52.037 -0.001 0.000 0.629 87 A CB -0.857 18.080 19.000 -0.104 0.000 0.830 87 A HN 0.271 nan 8.150 nan 0.000 0.446 88 V N 0.128 120.043 119.914 0.002 0.000 2.686 88 V HA 0.452 4.577 4.120 0.008 0.000 0.295 88 V C 0.966 177.289 176.094 0.381 0.000 1.055 88 V CA -0.458 61.918 62.300 0.126 0.000 1.050 88 V CB 0.694 32.528 31.823 0.018 0.000 0.984 88 V HN 0.643 nan 8.190 nan 0.000 0.482 89 A N 4.149 127.137 122.820 0.280 0.000 2.386 89 A HA 0.176 4.501 4.320 0.008 0.000 0.246 89 A C 0.718 178.404 177.584 0.170 0.000 1.089 89 A CA -0.239 51.913 52.037 0.192 0.000 0.790 89 A CB -0.042 19.009 19.000 0.085 0.000 1.042 89 A HN 0.889 nan 8.150 nan 0.000 0.497 90 N N 1.607 120.259 118.700 -0.080 0.000 2.414 90 N HA 0.010 4.755 4.740 0.008 0.000 0.268 90 N C -1.855 173.391 175.510 -0.440 0.000 1.286 90 N CA -1.145 51.667 53.050 -0.396 0.000 0.896 90 N CB 0.735 39.068 38.487 -0.257 0.000 1.093 90 N HN 0.305 nan 8.380 nan 0.000 0.480 91 P HA -0.071 nan 4.420 nan 0.000 0.299 91 P C 0.791 177.874 177.300 -0.363 0.000 1.515 91 P CA 0.348 63.114 63.100 -0.557 0.000 0.770 91 P CB -0.071 31.068 31.700 -0.935 0.000 1.614 92 K N 0.560 120.781 120.400 -0.298 0.000 2.063 92 K HA -0.059 4.266 4.320 0.008 0.000 0.208 92 K C 0.150 176.649 176.600 -0.167 0.000 1.048 92 K CA 1.034 57.195 56.287 -0.210 0.000 0.928 92 K CB 0.086 32.488 32.500 -0.164 0.000 0.713 92 K HN 0.107 nan 8.250 nan 0.000 0.442 93 S N -0.133 115.484 115.700 -0.139 0.000 2.561 93 S HA 0.448 4.923 4.470 0.008 0.000 0.303 93 S C -1.292 173.261 174.600 -0.078 0.000 1.110 93 S CA -0.996 57.137 58.200 -0.111 0.000 1.034 93 S CB 2.126 65.267 63.200 -0.098 0.000 1.010 93 S HN 0.252 nan 8.310 nan 0.000 0.482 94 S N 1.402 117.070 115.700 -0.055 0.000 2.755 94 S HA 0.812 5.287 4.470 0.008 0.000 0.286 94 S C -2.004 172.688 174.600 0.155 0.000 1.207 94 S CA -0.686 57.529 58.200 0.025 0.000 0.892 94 S CB 1.019 64.225 63.200 0.010 0.000 1.240 94 S HN 0.557 nan 8.310 nan 0.000 0.525 95 F N 2.039 121.948 119.950 -0.069 0.000 2.654 95 F HA 0.490 5.022 4.527 0.008 0.000 0.314 95 F C -1.663 174.099 175.800 -0.064 0.000 1.116 95 F CA -1.293 56.666 58.000 -0.067 0.000 1.017 95 F CB 0.979 39.953 39.000 -0.043 0.000 1.285 95 F HN 0.670 nan 8.300 nan 0.000 0.448 96 L N 2.775 123.732 121.223 -0.443 0.000 2.379 96 L HA 0.792 5.136 4.340 0.008 0.000 0.269 96 L C -0.943 175.595 176.870 -0.553 0.000 1.084 96 L CA -0.433 54.138 54.840 -0.449 0.000 0.802 96 L CB 1.748 43.514 42.059 -0.489 0.000 1.175 96 L HN 0.669 nan 8.230 nan 0.000 0.448 97 N N 0.029 118.560 118.700 -0.281 0.000 3.339 97 N HA 0.596 5.341 4.740 0.008 0.000 0.275 97 N C -1.661 173.817 175.510 -0.052 0.000 1.514 97 N CA -0.072 52.857 53.050 -0.202 0.000 0.879 97 N CB 1.709 40.082 38.487 -0.190 0.000 1.557 97 N HN 0.942 nan 8.380 nan 0.000 0.524 98 A N -0.271 122.532 122.820 -0.029 0.000 2.302 98 A HA 0.542 4.867 4.320 0.008 0.000 0.295 98 A C 0.985 178.576 177.584 0.011 0.000 1.235 98 A CA 0.171 52.220 52.037 0.019 0.000 0.876 98 A CB -0.413 18.596 19.000 0.015 0.000 1.133 98 A HN 0.639 nan 8.150 nan 0.000 0.533 99 G N 1.914 110.739 108.800 0.042 0.000 3.332 99 G HA2 0.128 4.093 3.960 0.008 0.000 0.242 99 G HA3 0.128 4.093 3.960 0.008 0.000 0.242 99 G C 0.214 175.112 174.900 -0.004 0.000 1.276 99 G CA -0.308 44.816 45.100 0.040 0.000 0.988 99 G HN 0.824 nan 8.290 nan 0.000 0.517 100 E N 1.779 121.955 120.200 -0.040 0.000 2.026 100 E HA 0.016 4.371 4.350 0.008 0.000 0.249 100 E C -2.117 174.360 176.600 -0.204 0.000 1.273 100 E CA -1.126 55.203 56.400 -0.118 0.000 0.991 100 E CB 0.297 29.937 29.700 -0.100 0.000 1.076 100 E HN 0.200 nan 8.360 nan 0.000 0.438 101 P HA -0.063 nan 4.420 nan 0.000 0.252 101 P C -0.018 177.021 177.300 -0.435 0.000 1.183 101 P CA 0.759 63.676 63.100 -0.304 0.000 0.973 101 P CB 0.152 31.661 31.700 -0.318 0.000 0.990 102 G N 4.536 113.167 108.800 -0.282 0.000 2.850 102 G HA2 -0.128 3.836 3.960 0.008 0.000 0.686 102 G HA3 -0.128 3.836 3.960 0.008 0.000 0.686 102 G C -2.970 171.775 174.900 -0.259 0.000 1.164 102 G CA -1.255 43.689 45.100 -0.260 0.000 0.826 102 G HN 0.203 nan 8.290 nan 0.000 0.586 103 P HA 0.265 nan 4.420 nan 0.000 0.271 103 P C 1.186 178.396 177.300 -0.150 0.000 1.380 103 P CA 0.257 63.278 63.100 -0.133 0.000 0.992 103 P CB 0.720 32.373 31.700 -0.078 0.000 1.230 104 V N 2.281 122.110 119.914 -0.142 0.000 3.650 104 V HA 0.222 4.347 4.120 0.008 0.000 0.271 104 V C 0.483 176.539 176.094 -0.065 0.000 1.281 104 V CA 0.790 63.067 62.300 -0.038 0.000 1.120 104 V CB -0.607 31.358 31.823 0.237 0.000 0.856 104 V HN 0.148 nan 8.190 nan 0.000 0.443 105 L N -1.361 119.814 121.223 -0.080 0.000 2.348 105 L HA 0.700 5.045 4.340 0.008 0.000 0.258 105 L C 0.457 177.270 176.870 -0.096 0.000 1.208 105 L CA -0.558 54.237 54.840 -0.075 0.000 1.241 105 L CB 1.744 43.817 42.059 0.023 0.000 1.742 105 L HN -0.027 nan 8.230 nan 0.000 0.544 106 V N -1.283 118.628 119.914 -0.005 0.000 6.997 106 V HA 0.526 4.651 4.120 0.008 0.000 0.248 106 V C -1.164 174.971 176.094 0.068 0.000 1.621 106 V CA -0.597 61.729 62.300 0.044 0.000 0.743 106 V CB 1.218 33.127 31.823 0.143 0.000 1.826 106 V HN 0.710 nan 8.190 nan 0.000 0.339 107 R N -0.307 120.249 120.500 0.094 0.000 2.980 107 R HA 0.275 4.619 4.340 0.008 0.000 0.211 107 R C -0.058 176.291 176.300 0.082 0.000 1.542 107 R CA 0.705 56.858 56.100 0.088 0.000 0.924 107 R CB -0.146 30.211 30.300 0.094 0.000 1.492 107 R HN 0.577 nan 8.270 nan 0.000 0.436 108 T N 0.111 114.703 114.554 0.064 0.000 2.904 108 T HA 0.419 4.774 4.350 0.008 0.000 0.267 108 T C 0.654 175.329 174.700 -0.040 0.000 1.059 108 T CA 1.325 63.438 62.100 0.022 0.000 1.137 108 T CB 0.056 68.935 68.868 0.018 0.000 0.879 108 T HN 0.695 nan 8.240 nan 0.000 0.467 109 A N -0.427 122.388 122.820 -0.008 0.000 2.402 109 A HA 0.615 4.940 4.320 0.008 0.000 0.295 109 A C -1.899 175.756 177.584 0.118 0.000 1.001 109 A CA -0.949 51.061 52.037 -0.045 0.000 0.592 109 A CB 0.664 19.471 19.000 -0.322 0.000 1.404 109 A HN 0.160 nan 8.150 nan 0.000 0.493 110 Q N -0.903 119.061 119.800 0.273 0.000 2.605 110 Q HA 0.799 5.143 4.340 0.008 0.000 0.296 110 Q C -1.642 174.614 176.000 0.427 0.000 1.056 110 Q CA -0.663 55.330 55.803 0.317 0.000 0.778 110 Q CB 2.927 31.828 28.738 0.272 0.000 1.497 110 Q HN 0.766 nan 8.270 nan 0.000 0.443 111 F N 1.664 121.736 119.950 0.204 0.000 2.588 111 F HA 0.744 5.275 4.527 0.008 0.000 0.314 111 F C -1.703 174.224 175.800 0.212 0.000 1.134 111 F CA -0.847 57.271 58.000 0.195 0.000 0.961 111 F CB 1.353 40.438 39.000 0.142 0.000 1.239 111 F HN 0.600 nan 8.300 nan 0.000 0.448 112 I N 5.283 126.212 120.570 0.598 0.000 2.763 112 I HA 0.521 4.696 4.170 0.008 0.000 0.292 112 I C 0.050 176.345 176.117 0.296 0.000 1.610 112 I CA 0.344 61.805 61.300 0.269 0.000 1.002 112 I CB 1.703 39.771 38.000 0.114 0.000 1.416 112 I HN 0.911 nan 8.210 nan 0.000 0.479 113 G N 5.749 114.704 108.800 0.257 0.000 2.614 113 G HA2 -0.257 3.708 3.960 0.008 0.000 0.303 113 G HA3 -0.257 3.708 3.960 0.008 0.000 0.303 113 G C 0.068 175.205 174.900 0.396 0.000 1.270 113 G CA 0.577 45.921 45.100 0.408 0.000 0.988 113 G HN 0.760 nan 8.290 nan 0.000 0.551 114 E N 1.187 121.578 120.200 0.319 0.000 2.947 114 E HA 0.446 4.800 4.350 0.008 0.000 0.229 114 E C 0.309 177.029 176.600 0.199 0.000 1.158 114 E CA 0.027 56.600 56.400 0.289 0.000 1.441 114 E CB 0.951 30.762 29.700 0.186 0.000 1.414 114 E HN 0.469 nan 8.360 nan 0.000 0.432 115 Q N 0.327 120.277 119.800 0.250 0.000 2.721 115 Q HA 0.215 4.559 4.340 0.008 0.000 0.282 115 Q C -1.906 174.226 176.000 0.220 0.000 0.932 115 Q CA -0.765 55.128 55.803 0.150 0.000 0.816 115 Q CB 0.905 29.675 28.738 0.054 0.000 1.506 115 Q HN 0.139 nan 8.270 nan 0.000 0.399 116 F N 1.851 121.856 119.950 0.091 0.000 2.385 116 F HA 0.948 5.480 4.527 0.008 0.000 0.360 116 F C -1.030 174.844 175.800 0.124 0.000 1.122 116 F CA -0.498 57.573 58.000 0.119 0.000 1.090 116 F CB 0.771 39.806 39.000 0.058 0.000 1.150 116 F HN 0.554 nan 8.300 nan 0.000 0.472 117 A N 7.272 129.991 122.820 -0.168 0.000 2.355 117 A HA 0.717 5.042 4.320 0.008 0.000 0.317 117 A C -2.289 175.310 177.584 0.026 0.000 1.094 117 A CA -1.657 50.214 52.037 -0.276 0.000 0.764 117 A CB 1.460 20.401 19.000 -0.099 0.000 1.230 117 A HN 0.594 nan 8.150 nan 0.000 0.448 118 P HA 0.034 nan 4.420 nan 0.000 0.217 118 P C 0.422 177.508 177.300 -0.356 0.000 1.153 118 P CA 0.758 63.863 63.100 0.007 0.000 0.843 118 P CB 0.381 32.067 31.700 -0.024 0.000 0.794 119 R N 0.462 120.680 120.500 -0.469 0.000 2.603 119 R HA 0.378 4.722 4.340 0.008 0.000 0.231 119 R C 1.066 176.853 176.300 -0.854 0.000 1.263 119 R CA -0.435 55.273 56.100 -0.654 0.000 1.102 119 R CB -0.680 29.409 30.300 -0.351 0.000 1.527 119 R HN 0.067 nan 8.270 nan 0.000 0.554 120 S N -0.579 114.750 115.700 -0.619 0.000 2.611 120 S HA 0.305 4.780 4.470 0.008 0.000 0.252 120 S C 0.418 174.892 174.600 -0.209 0.000 1.369 120 S CA -0.047 57.928 58.200 -0.377 0.000 0.975 120 S CB 0.247 63.318 63.200 -0.216 0.000 0.937 120 S HN 0.577 nan 8.310 nan 0.000 0.584 121 V N -3.216 116.630 119.914 -0.113 0.000 3.112 121 V HA 0.836 4.960 4.120 0.008 0.000 0.310 121 V C -0.911 175.095 176.094 -0.147 0.000 1.364 121 V CA -0.877 61.356 62.300 -0.112 0.000 1.058 121 V CB 1.425 33.201 31.823 -0.078 0.000 1.079 121 V HN 0.937 nan 8.190 nan 0.000 0.463 122 S N 2.005 117.594 115.700 -0.185 0.000 2.667 122 S HA 0.728 5.203 4.470 0.008 0.000 0.304 122 S C -0.692 173.703 174.600 -0.341 0.000 1.135 122 S CA -0.390 57.683 58.200 -0.212 0.000 1.125 122 S CB 0.616 63.729 63.200 -0.145 0.000 0.996 122 S HN 0.635 nan 8.310 nan 0.000 0.474 123 L N 2.559 123.554 121.223 -0.379 0.000 2.453 123 L HA 0.557 4.902 4.340 0.008 0.000 0.261 123 L C 0.522 177.256 176.870 -0.226 0.000 1.179 123 L CA 0.043 54.593 54.840 -0.484 0.000 0.813 123 L CB 0.181 42.037 42.059 -0.338 0.000 1.110 123 L HN 0.474 nan 8.230 nan 0.000 0.466 124 E N -0.069 120.149 120.200 0.030 0.000 2.195 124 E HA 0.354 4.709 4.350 0.008 0.000 0.271 124 E C -1.054 175.586 176.600 0.067 0.000 0.923 124 E CA -0.736 55.710 56.400 0.076 0.000 0.790 124 E CB 1.579 31.399 29.700 0.200 0.000 1.155 124 E HN 0.237 nan 8.360 nan 0.000 0.402 125 V N 5.065 124.967 119.914 -0.019 0.000 2.358 125 V HA 0.285 4.410 4.120 0.008 0.000 0.234 125 V C 1.294 177.449 176.094 0.102 0.000 1.239 125 V CA 1.494 63.799 62.300 0.009 0.000 1.343 125 V CB -1.169 30.634 31.823 -0.033 0.000 1.377 125 V HN 0.925 nan 8.190 nan 0.000 0.487 126 G N 3.100 112.017 108.800 0.196 0.000 2.905 126 G HA2 -0.148 3.817 3.960 0.008 0.000 0.196 126 G HA3 -0.148 3.817 3.960 0.008 0.000 0.196 126 G C 0.281 175.393 174.900 0.353 0.000 1.044 126 G CA -0.505 44.788 45.100 0.322 0.000 0.778 126 G HN 0.531 nan 8.290 nan 0.000 0.474 127 K N 1.300 121.832 120.400 0.220 0.000 2.140 127 K HA 0.654 4.979 4.320 0.008 0.000 0.237 127 K C -0.710 175.973 176.600 0.139 0.000 1.045 127 K CA -0.038 56.297 56.287 0.079 0.000 0.896 127 K CB 0.411 32.873 32.500 -0.063 0.000 1.122 127 K HN 0.277 nan 8.250 nan 0.000 0.503 128 D N -0.733 119.582 120.400 -0.141 0.000 2.575 128 D HA 0.375 5.019 4.640 0.008 0.000 0.236 128 D C -1.170 174.903 176.300 -0.378 0.000 1.075 128 D CA -0.347 53.620 54.000 -0.054 0.000 0.860 128 D CB 0.941 41.758 40.800 0.028 0.000 1.475 128 D HN 0.218 nan 8.370 nan 0.000 0.474 129 Y N 0.196 120.478 120.300 -0.031 0.000 2.477 129 Y HA 0.673 5.228 4.550 0.008 0.000 0.347 129 Y C 0.253 176.088 175.900 -0.108 0.000 0.981 129 Y CA -1.337 56.734 58.100 -0.048 0.000 1.033 129 Y CB 1.689 40.130 38.460 -0.032 0.000 1.245 129 Y HN 0.429 nan 8.280 nan 0.000 0.455 130 A N 3.083 125.882 122.820 -0.034 0.000 2.271 130 A HA 0.880 5.204 4.320 0.008 0.000 0.288 130 A C -1.050 176.307 177.584 -0.379 0.000 1.094 130 A CA -0.229 51.640 52.037 -0.281 0.000 0.828 130 A CB 0.349 19.123 19.000 -0.377 0.000 1.091 130 A HN 0.832 nan 8.150 nan 0.000 0.493 131 F N -1.932 117.600 119.950 -0.697 0.000 2.799 131 F HA 0.709 5.241 4.527 0.008 0.000 0.316 131 F C -0.833 174.692 175.800 -0.458 0.000 1.155 131 F CA -0.552 57.053 58.000 -0.659 0.000 0.916 131 F CB 0.682 39.492 39.000 -0.316 0.000 1.294 131 F HN 0.621 nan 8.300 nan 0.000 0.447 132 S N 1.540 117.211 115.700 -0.048 0.000 2.580 132 S HA 0.750 5.225 4.470 0.008 0.000 0.281 132 S C -1.501 173.253 174.600 0.258 0.000 1.129 132 S CA -0.587 57.614 58.200 0.002 0.000 0.862 132 S CB 1.731 64.914 63.200 -0.029 0.000 1.090 132 S HN 1.123 nan 8.310 nan 0.000 0.451 133 I N -0.922 119.766 120.570 0.197 0.000 2.512 133 I HA 0.538 4.712 4.170 0.008 0.000 0.287 133 I C -1.166 175.029 176.117 0.130 0.000 1.069 133 I CA -0.680 60.730 61.300 0.183 0.000 1.056 133 I CB 1.641 39.738 38.000 0.162 0.000 1.229 133 I HN 0.371 nan 8.210 nan 0.000 0.429 134 D N 6.149 126.618 120.400 0.115 0.000 2.425 134 D HA 0.421 5.066 4.640 0.008 0.000 0.247 134 D C -0.112 176.239 176.300 0.085 0.000 1.147 134 D CA 0.447 54.498 54.000 0.086 0.000 0.879 134 D CB 1.578 42.410 40.800 0.053 0.000 1.179 134 D HN 0.586 nan 8.370 nan 0.000 0.456 135 L N 1.120 122.396 121.223 0.089 0.000 3.000 135 L HA 0.710 5.055 4.340 0.008 0.000 0.237 135 L C -0.471 176.458 176.870 0.099 0.000 1.943 135 L CA -0.762 54.131 54.840 0.089 0.000 2.046 135 L CB 0.356 42.469 42.059 0.090 0.000 2.173 135 L HN 0.236 nan 8.230 nan 0.000 0.565 136 K N -0.175 120.284 120.400 0.097 0.000 2.479 136 K HA 0.513 4.837 4.320 0.008 0.000 0.320 136 K C -1.390 175.253 176.600 0.072 0.000 1.255 136 K CA 0.115 56.479 56.287 0.128 0.000 1.151 136 K CB 0.639 33.271 32.500 0.219 0.000 1.421 136 K HN 1.103 nan 8.250 nan 0.000 0.448 137 A N 3.638 126.500 122.820 0.070 0.000 2.603 137 A HA 0.015 4.339 4.320 0.008 0.000 0.235 137 A C 0.816 178.306 177.584 -0.157 0.000 1.035 137 A CA 1.190 53.232 52.037 0.008 0.000 0.755 137 A CB 0.158 19.195 19.000 0.062 0.000 0.954 137 A HN 0.954 nan 8.150 nan 0.000 0.511 138 R N 1.085 121.331 120.500 -0.423 0.000 2.646 138 R HA 0.188 4.532 4.340 0.008 0.000 0.226 138 R C 0.606 176.669 176.300 -0.395 0.000 0.928 138 R CA 0.139 55.562 56.100 -1.128 0.000 1.010 138 R CB 0.394 29.627 30.300 -1.778 0.000 1.516 138 R HN 0.777 nan 8.270 nan 0.000 0.621 139 R N 0.475 120.889 120.500 -0.142 0.000 2.744 139 R HA 0.607 4.952 4.340 0.008 0.000 0.279 139 R C -0.526 175.863 176.300 0.149 0.000 0.977 139 R CA -0.108 56.016 56.100 0.039 0.000 0.906 139 R CB 1.936 32.278 30.300 0.071 0.000 1.197 139 R HN 0.149 nan 8.270 nan 0.000 0.463 140 A N 1.854 124.756 122.820 0.137 0.000 2.141 140 A HA 0.417 4.742 4.320 0.008 0.000 0.311 140 A C 0.648 178.223 177.584 -0.014 0.000 1.377 140 A CA 0.773 52.850 52.037 0.066 0.000 0.923 140 A CB -1.219 17.813 19.000 0.053 0.000 1.158 140 A HN 1.337 nan 8.150 nan 0.000 0.520 141 G N -2.446 106.177 108.800 -0.295 0.000 2.828 141 G HA2 0.053 4.018 3.960 0.008 0.000 0.463 141 G HA3 0.053 4.018 3.960 0.008 0.000 0.463 141 G C -0.459 173.770 174.900 -1.120 0.000 1.394 141 G CA 0.112 44.620 45.100 -0.987 0.000 0.862 141 G HN 1.230 nan 8.290 nan 0.000 0.540 142 R N -0.671 119.014 120.500 -1.359 0.000 2.631 142 R HA 0.489 4.834 4.340 0.008 0.000 0.289 142 R C -0.991 175.007 176.300 -0.504 0.000 1.303 142 R CA -0.527 55.131 56.100 -0.738 0.000 0.989 142 R CB 1.065 31.209 30.300 -0.260 0.000 1.208 142 R HN 0.730 nan 8.270 nan 0.000 0.461 143 W N -0.214 121.122 121.300 0.061 0.000 2.962 143 W HA 0.461 5.125 4.660 0.008 0.000 0.341 143 W C -0.006 176.245 176.519 -0.446 0.000 1.155 143 W CA -1.613 55.626 57.345 -0.177 0.000 1.165 143 W CB 0.072 29.459 29.460 -0.122 0.000 1.435 143 W HN 0.308 nan 8.180 nan 0.000 0.546 144 H N 0.112 118.617 119.070 -0.942 0.000 2.852 144 H HA 0.432 4.993 4.556 0.008 0.000 0.362 144 H C -0.828 174.152 175.328 -0.579 0.000 1.122 144 H CA 0.703 56.005 56.048 -1.244 0.000 1.419 144 H CB 0.824 29.431 29.762 -1.925 0.000 1.401 144 H HN 0.325 nan 8.280 nan 0.000 0.609 145 V N 5.696 125.143 119.914 -0.779 0.000 2.498 145 V HA 0.115 4.240 4.120 0.008 0.000 0.283 145 V C -0.543 175.382 176.094 -0.281 0.000 1.015 145 V CA -0.806 61.287 62.300 -0.344 0.000 0.867 145 V CB 0.913 32.653 31.823 -0.139 0.000 1.025 145 V HN 0.815 nan 8.190 nan 0.000 0.441 146 H N 2.564 121.591 119.070 -0.072 0.000 2.551 146 H HA 0.703 5.264 4.556 0.008 0.000 0.358 146 H C 0.236 175.611 175.328 0.079 0.000 1.151 146 H CA 0.191 56.248 56.048 0.015 0.000 1.374 146 H CB 2.131 31.867 29.762 -0.044 0.000 1.473 146 H HN 0.745 nan 8.280 nan 0.000 0.574 147 A N 3.201 126.197 122.820 0.294 0.000 2.271 147 A HA 0.362 4.687 4.320 0.008 0.000 0.317 147 A C -0.288 177.324 177.584 0.047 0.000 1.245 147 A CA -0.671 51.513 52.037 0.245 0.000 0.857 147 A CB 0.843 20.125 19.000 0.471 0.000 1.175 147 A HN 0.690 nan 8.150 nan 0.000 0.512 148 Q N 2.946 122.782 119.800 0.060 0.000 2.359 148 Q HA 0.555 4.899 4.340 0.008 0.000 0.274 148 Q C -2.076 173.982 176.000 0.097 0.000 1.074 148 Q CA -0.559 55.283 55.803 0.065 0.000 0.810 148 Q CB 1.659 30.358 28.738 -0.065 0.000 1.342 148 Q HN 0.642 nan 8.270 nan 0.000 0.427 149 I N 3.584 124.289 120.570 0.225 0.000 2.442 149 I HA 0.210 4.385 4.170 0.008 0.000 0.279 149 I C -0.047 176.124 176.117 0.089 0.000 1.081 149 I CA -0.570 60.753 61.300 0.039 0.000 1.197 149 I CB 0.783 38.747 38.000 -0.060 0.000 1.394 149 I HN 0.514 nan 8.210 nan 0.000 0.488 150 N N 4.969 123.704 118.700 0.059 0.000 2.475 150 N HA 0.124 4.869 4.740 0.008 0.000 0.267 150 N C -0.719 174.849 175.510 0.097 0.000 1.169 150 N CA 0.033 53.127 53.050 0.074 0.000 0.947 150 N CB 1.671 40.195 38.487 0.061 0.000 1.061 150 N HN 0.162 nan 8.380 nan 0.000 0.466 151 V N 4.579 124.552 119.914 0.099 0.000 2.334 151 V HA 0.027 4.152 4.120 0.008 0.000 0.267 151 V C 1.254 177.391 176.094 0.071 0.000 1.040 151 V CA -0.530 61.828 62.300 0.097 0.000 0.866 151 V CB 1.017 32.939 31.823 0.166 0.000 1.019 151 V HN 0.707 nan 8.190 nan 0.000 0.468 152 E N 3.743 123.971 120.200 0.046 0.000 2.267 152 E HA -0.134 4.220 4.350 0.008 0.000 0.197 152 E C 1.595 178.209 176.600 0.025 0.000 0.998 152 E CA 1.323 57.738 56.400 0.025 0.000 0.830 152 E CB -0.231 29.469 29.700 -0.000 0.000 0.751 152 E HN 0.635 nan 8.360 nan 0.000 0.491 153 G N 0.375 109.194 108.800 0.033 0.000 3.263 153 G HA2 0.332 4.297 3.960 0.008 0.000 0.246 153 G HA3 0.332 4.297 3.960 0.008 0.000 0.246 153 G C 0.657 175.603 174.900 0.078 0.000 0.982 153 G CA -0.253 44.871 45.100 0.041 0.000 1.897 153 G HN 0.753 nan 8.290 nan 0.000 0.624 154 G N -0.938 107.894 108.800 0.053 0.000 2.368 154 G HA2 0.409 4.374 3.960 0.008 0.000 0.290 154 G HA3 0.409 4.374 3.960 0.008 0.000 0.290 154 G C 0.408 175.337 174.900 0.049 0.000 1.098 154 G CA 0.008 45.136 45.100 0.047 0.000 1.073 154 G HN 1.974 nan 8.290 nan 0.000 0.511 155 G N -0.158 108.668 108.800 0.044 0.000 2.376 155 G HA2 0.694 4.659 3.960 0.008 0.000 0.302 155 G HA3 0.694 4.659 3.960 0.008 0.000 0.302 155 G C -3.604 171.319 174.900 0.037 0.000 1.586 155 G CA 0.154 45.273 45.100 0.032 0.000 0.907 155 G HN 0.775 nan 8.290 nan 0.000 0.655 156 P HA 0.442 nan 4.420 nan 0.000 0.185 156 P C -0.876 176.414 177.300 -0.016 0.000 1.858 156 P CA -0.601 62.503 63.100 0.007 0.000 1.348 156 P CB 0.652 32.345 31.700 -0.011 0.000 1.556 157 I N 3.966 124.551 120.570 0.024 0.000 2.371 157 I HA 0.303 4.478 4.170 0.008 0.000 0.290 157 I C 1.089 177.184 176.117 -0.038 0.000 1.028 157 I CA -0.600 60.706 61.300 0.009 0.000 1.345 157 I CB 0.262 38.332 38.000 0.117 0.000 1.407 157 I HN 0.223 nan 8.210 nan 0.000 0.501 158 I N 2.919 123.337 120.570 -0.253 0.000 2.330 158 I HA 0.798 4.973 4.170 0.008 0.000 0.289 158 I C 0.538 176.047 176.117 -1.014 0.000 1.001 158 I CA -0.510 60.473 61.300 -0.528 0.000 1.193 158 I CB 1.081 38.763 38.000 -0.530 0.000 1.345 158 I HN 0.622 nan 8.210 nan 0.000 0.461 159 G N 5.749 113.434 108.800 -1.858 0.000 2.543 159 G HA2 0.515 4.480 3.960 0.008 0.000 0.290 159 G HA3 0.515 4.480 3.960 0.008 0.000 0.290 159 G C -2.547 171.828 174.900 -0.876 0.000 1.310 159 G CA -1.430 42.147 45.100 -2.539 0.000 1.025 159 G HN 0.543 nan 8.290 nan 0.000 0.502 160 P HA 0.187 nan 4.420 nan 0.000 0.269 160 P C 0.167 177.866 177.300 0.665 0.000 1.211 160 P CA 0.300 63.594 63.100 0.322 0.000 0.781 160 P CB 0.917 32.809 31.700 0.321 0.000 0.877 161 G N -0.110 108.875 108.800 0.309 0.000 2.766 161 G HA2 0.561 4.525 3.960 0.008 0.000 0.288 161 G HA3 0.561 4.525 3.960 0.008 0.000 0.288 161 G C -1.808 172.346 174.900 -1.243 0.000 1.408 161 G CA -0.369 44.574 45.100 -0.262 0.000 0.852 161 G HN 0.528 nan 8.290 nan 0.000 0.487 162 Q N -0.855 117.832 119.800 -1.854 0.000 2.313 162 Q HA 0.398 4.743 4.340 0.008 0.000 0.260 162 Q C -1.533 173.858 176.000 -1.016 0.000 0.972 162 Q CA -0.729 54.073 55.803 -1.667 0.000 0.886 162 Q CB 1.126 28.554 28.738 -2.184 0.000 1.373 162 Q HN 0.582 nan 8.270 nan 0.000 0.416 163 W N 4.176 125.045 121.300 -0.719 0.000 2.470 163 W HA 0.144 4.809 4.660 0.008 0.000 0.341 163 W C 0.220 176.562 176.519 -0.295 0.000 1.199 163 W CA 0.419 57.564 57.345 -0.333 0.000 1.339 163 W CB 0.129 29.494 29.460 -0.159 0.000 1.178 163 W HN 0.465 nan 8.180 nan 0.000 0.578 164 I N 2.338 122.929 120.570 0.036 0.000 2.493 164 I HA 0.055 4.230 4.170 0.008 0.000 0.279 164 I C -0.100 175.995 176.117 -0.037 0.000 1.045 164 I CA -0.834 60.467 61.300 0.003 0.000 1.106 164 I CB 1.075 39.096 38.000 0.034 0.000 1.216 164 I HN 0.317 nan 8.210 nan 0.000 0.459 165 E N 6.752 126.930 120.200 -0.036 0.000 1.795 165 E HA 0.244 4.599 4.350 0.008 0.000 0.261 165 E C -0.277 176.280 176.600 -0.071 0.000 1.238 165 E CA -0.051 56.299 56.400 -0.084 0.000 1.001 165 E CB 0.486 30.150 29.700 -0.061 0.000 1.065 165 E HN 0.486 nan 8.360 nan 0.000 0.418 166 I N 3.250 123.760 120.570 -0.100 0.000 2.472 166 I HA 0.145 4.320 4.170 0.008 0.000 0.290 166 I C 0.502 176.585 176.117 -0.056 0.000 1.016 166 I CA 0.032 61.309 61.300 -0.039 0.000 1.348 166 I CB 0.813 38.818 38.000 0.007 0.000 1.417 166 I HN 0.151 nan 8.210 nan 0.000 0.521 167 K N 3.316 123.706 120.400 -0.017 0.000 2.395 167 K HA 0.812 5.136 4.320 0.008 0.000 0.247 167 K C -0.074 176.532 176.600 0.011 0.000 0.973 167 K CA -0.609 55.667 56.287 -0.017 0.000 0.828 167 K CB 2.362 34.852 32.500 -0.017 0.000 1.272 167 K HN 0.871 nan 8.250 nan 0.000 0.439 168 G N 1.206 110.012 108.800 0.010 0.000 2.341 168 G HA2 -0.118 3.847 3.960 0.008 0.000 0.196 168 G HA3 -0.118 3.847 3.960 0.008 0.000 0.196 168 G C -1.952 172.968 174.900 0.035 0.000 1.231 168 G CA -0.418 44.698 45.100 0.028 0.000 1.155 168 G HN 0.725 nan 8.290 nan 0.000 0.529 169 D N -0.603 119.829 120.400 0.053 0.000 2.757 169 D HA 0.424 5.069 4.640 0.008 0.000 0.249 169 D C 1.383 177.737 176.300 0.089 0.000 1.168 169 D CA -0.484 53.553 54.000 0.061 0.000 0.870 169 D CB 1.642 42.473 40.800 0.051 0.000 1.411 169 D HN 0.597 nan 8.370 nan 0.000 0.525 170 M N 1.934 121.590 119.600 0.092 0.000 2.143 170 M HA -0.254 4.231 4.480 0.008 0.000 0.258 170 M C 1.875 178.261 176.300 0.143 0.000 1.071 170 M CA 2.030 57.400 55.300 0.118 0.000 1.088 170 M CB -0.132 32.524 32.600 0.093 0.000 1.360 170 M HN 0.637 nan 8.290 nan 0.000 0.404 171 A N 0.563 123.444 122.820 0.101 0.000 2.038 171 A HA -0.266 4.059 4.320 0.008 0.000 0.224 171 A C 1.523 179.162 177.584 0.092 0.000 1.190 171 A CA 2.368 54.456 52.037 0.085 0.000 0.668 171 A CB -0.859 18.177 19.000 0.060 0.000 0.820 171 A HN 0.630 nan 8.150 nan 0.000 0.474 172 D N -2.238 118.229 120.400 0.111 0.000 2.230 172 D HA 0.223 4.868 4.640 0.008 0.000 0.274 172 D C 0.550 176.939 176.300 0.149 0.000 1.222 172 D CA 0.360 54.419 54.000 0.099 0.000 0.943 172 D CB -0.654 40.200 40.800 0.090 0.000 0.920 172 D HN 0.302 nan 8.370 nan 0.000 0.300 173 F N 1.128 121.095 119.950 0.029 0.000 1.730 173 F HA -0.311 4.220 4.527 0.008 0.000 0.241 173 F C -0.561 175.256 175.800 0.029 0.000 0.756 173 F CA 0.575 58.595 58.000 0.033 0.000 0.645 173 F CB -0.064 38.962 39.000 0.043 0.000 0.893 173 F HN 0.031 nan 8.300 nan 0.000 0.670 174 K N 4.464 124.164 120.400 -1.167 0.000 2.695 174 K HA 0.157 4.482 4.320 0.008 0.000 0.255 174 K C -1.606 174.441 176.600 -0.921 0.000 1.016 174 K CA -0.901 54.835 56.287 -0.918 0.000 0.928 174 K CB 1.431 33.709 32.500 -0.370 0.000 1.235 174 K HN 0.517 nan 8.250 nan 0.000 0.467 175 D N 4.856 124.701 120.400 -0.924 0.000 2.365 175 D HA 0.209 4.853 4.640 0.008 0.000 0.237 175 D C -2.225 173.989 176.300 -0.144 0.000 1.190 175 D CA -1.638 52.178 54.000 -0.308 0.000 0.867 175 D CB 1.074 41.942 40.800 0.113 0.000 1.050 175 D HN 0.155 nan 8.370 nan 0.000 0.491 176 P HA 0.550 nan 4.420 nan 0.000 0.317 176 P C -0.838 176.442 177.300 -0.033 0.000 1.301 176 P CA -0.711 62.344 63.100 -0.075 0.000 0.799 176 P CB 2.224 33.870 31.700 -0.091 0.000 1.344 177 V N -2.812 117.081 119.914 -0.036 0.000 3.122 177 V HA 0.364 4.489 4.120 0.008 0.000 0.269 177 V C -2.009 174.067 176.094 -0.030 0.000 1.924 177 V CA -0.263 62.026 62.300 -0.019 0.000 0.951 177 V CB 1.228 33.056 31.823 0.008 0.000 1.337 177 V HN 0.751 nan 8.190 nan 0.000 0.450 178 T N 3.143 117.688 114.554 -0.016 0.000 3.237 178 T HA 0.509 4.864 4.350 0.008 0.000 0.319 178 T C -0.747 173.955 174.700 0.002 0.000 1.037 178 T CA -0.260 61.828 62.100 -0.020 0.000 1.048 178 T CB 0.937 69.788 68.868 -0.029 0.000 1.081 178 T HN 0.989 nan 8.240 nan 0.000 0.455 179 L N 2.752 123.983 121.223 0.013 0.000 2.514 179 L HA 0.293 4.638 4.340 0.008 0.000 0.280 179 L C 1.923 178.806 176.870 0.023 0.000 1.223 179 L CA -0.590 54.269 54.840 0.033 0.000 0.864 179 L CB -0.042 42.051 42.059 0.056 0.000 1.118 179 L HN 0.634 nan 8.230 nan 0.000 0.494 180 L N 0.673 121.912 121.223 0.026 0.000 2.082 180 L HA -0.313 4.032 4.340 0.008 0.000 0.223 180 L C 1.950 178.831 176.870 0.018 0.000 1.086 180 L CA 1.688 56.541 54.840 0.021 0.000 0.793 180 L CB -0.851 41.224 42.059 0.026 0.000 0.896 180 L HN 0.825 nan 8.230 nan 0.000 0.441 181 D N -0.110 120.305 120.400 0.026 0.000 2.397 181 D HA -0.168 4.477 4.640 0.008 0.000 0.219 181 D C 1.767 178.072 176.300 0.008 0.000 0.975 181 D CA 1.419 55.432 54.000 0.022 0.000 0.940 181 D CB -0.158 40.663 40.800 0.035 0.000 0.884 181 D HN 0.662 nan 8.370 nan 0.000 0.505 182 G N -0.008 108.793 108.800 0.002 0.000 2.284 182 G HA2 -0.309 3.656 3.960 0.008 0.000 0.247 182 G HA3 -0.309 3.656 3.960 0.008 0.000 0.247 182 G C 0.627 175.514 174.900 -0.021 0.000 1.012 182 G CA 0.434 45.529 45.100 -0.009 0.000 0.618 182 G HN 0.350 nan 8.290 nan 0.000 0.521 183 T N 3.003 117.544 114.554 -0.022 0.000 2.800 183 T HA 0.371 4.726 4.350 0.008 0.000 0.283 183 T C 0.687 175.343 174.700 -0.073 0.000 0.999 183 T CA 1.188 63.260 62.100 -0.047 0.000 1.176 183 T CB 0.582 69.424 68.868 -0.043 0.000 0.973 183 T HN 0.426 nan 8.240 nan 0.000 0.519 184 T N 4.421 118.923 114.554 -0.086 0.000 2.737 184 T HA 0.458 4.812 4.350 0.008 0.000 0.296 184 T C 0.514 175.118 174.700 -0.159 0.000 0.922 184 T CA -0.799 61.243 62.100 -0.097 0.000 1.079 184 T CB 0.115 68.936 68.868 -0.079 0.000 0.892 184 T HN 0.566 nan 8.240 nan 0.000 0.514 185 V N 0.481 120.289 119.914 -0.178 0.000 2.769 185 V HA 0.712 4.837 4.120 0.008 0.000 0.312 185 V C -0.760 175.232 176.094 -0.170 0.000 1.061 185 V CA -1.328 60.802 62.300 -0.283 0.000 0.931 185 V CB 2.177 33.729 31.823 -0.452 0.000 1.010 185 V HN 0.671 nan 8.190 nan 0.000 0.433 186 D N 2.232 122.533 120.400 -0.164 0.000 2.349 186 D HA 0.430 5.075 4.640 0.008 0.000 0.232 186 D C 0.499 176.804 176.300 0.009 0.000 1.071 186 D CA -0.540 53.407 54.000 -0.088 0.000 0.832 186 D CB 1.763 42.505 40.800 -0.097 0.000 1.086 186 D HN 0.479 nan 8.370 nan 0.000 0.504 187 L N 3.421 124.666 121.223 0.037 0.000 1.988 187 L HA 0.001 4.346 4.340 0.008 0.000 0.207 187 L C 1.761 178.708 176.870 0.128 0.000 1.071 187 L CA 1.635 56.547 54.840 0.120 0.000 0.744 187 L CB -0.800 41.324 42.059 0.107 0.000 0.893 187 L HN 0.625 nan 8.230 nan 0.000 0.433 188 E N -0.607 119.661 120.200 0.113 0.000 2.517 188 E HA -0.133 4.222 4.350 0.008 0.000 0.207 188 E C -0.129 176.543 176.600 0.120 0.000 1.144 188 E CA 1.026 57.525 56.400 0.165 0.000 0.920 188 E CB -0.109 29.764 29.700 0.290 0.000 0.867 188 E HN 0.574 nan 8.360 nan 0.000 0.580 189 T N -1.570 113.048 114.554 0.106 0.000 4.310 189 T HA 0.012 4.367 4.350 0.008 0.000 0.322 189 T C -0.541 174.249 174.700 0.149 0.000 0.881 189 T CA -0.510 61.646 62.100 0.094 0.000 0.886 189 T CB -0.535 68.364 68.868 0.051 0.000 1.081 189 T HN 0.202 nan 8.240 nan 0.000 0.546 190 Y N 1.530 121.836 120.300 0.009 0.000 2.304 190 Y HA 0.424 4.979 4.550 0.008 0.000 0.328 190 Y C 1.410 177.320 175.900 0.017 0.000 1.123 190 Y CA 0.438 58.541 58.100 0.006 0.000 1.218 190 Y CB 0.808 39.272 38.460 0.005 0.000 1.207 190 Y HN 0.366 nan 8.280 nan 0.000 0.495 191 G N 5.324 114.231 108.800 0.177 0.000 2.353 191 G HA2 -0.415 3.550 3.960 0.008 0.000 0.258 191 G HA3 -0.415 3.550 3.960 0.008 0.000 0.258 191 G C 0.937 175.835 174.900 -0.002 0.000 1.013 191 G CA 0.767 45.804 45.100 -0.105 0.000 0.622 191 G HN 0.811 nan 8.290 nan 0.000 0.535 192 I N 0.709 121.298 120.570 0.031 0.000 2.290 192 I HA -0.235 3.939 4.170 0.008 0.000 0.253 192 I C 2.380 178.517 176.117 0.034 0.000 1.112 192 I CA 2.024 63.365 61.300 0.068 0.000 1.377 192 I CB -0.332 37.677 38.000 0.015 0.000 1.060 192 I HN 0.235 nan 8.210 nan 0.000 0.428 193 D N 0.479 120.872 120.400 -0.012 0.000 2.078 193 D HA -0.210 4.435 4.640 0.008 0.000 0.193 193 D C 2.246 178.606 176.300 0.101 0.000 0.990 193 D CA 1.211 55.198 54.000 -0.021 0.000 0.827 193 D CB -0.108 40.694 40.800 0.004 0.000 0.975 193 D HN 0.120 nan 8.370 nan 0.000 0.451 194 R N 0.348 120.913 120.500 0.107 0.000 2.134 194 R HA -0.206 4.139 4.340 0.008 0.000 0.248 194 R C 2.220 178.665 176.300 0.241 0.000 1.143 194 R CA 1.492 57.678 56.100 0.142 0.000 0.957 194 R CB -0.531 29.808 30.300 0.065 0.000 0.867 194 R HN 0.235 nan 8.270 nan 0.000 0.441 195 I N -0.143 120.584 120.570 0.262 0.000 2.032 195 I HA -0.388 3.787 4.170 0.008 0.000 0.228 195 I C 2.051 178.469 176.117 0.501 0.000 1.030 195 I CA 2.062 63.583 61.300 0.369 0.000 1.318 195 I CB -0.800 37.409 38.000 0.348 0.000 1.049 195 I HN 0.315 nan 8.210 nan 0.000 0.387 196 Y N 0.650 121.069 120.300 0.198 0.000 2.215 196 Y HA -0.325 4.229 4.550 0.008 0.000 0.282 196 Y C 2.408 178.386 175.900 0.131 0.000 1.207 196 Y CA 0.600 58.785 58.100 0.143 0.000 1.196 196 Y CB -0.612 37.831 38.460 -0.027 0.000 0.969 196 Y HN 0.314 nan 8.280 nan 0.000 0.528 197 A N -2.203 120.818 122.820 0.335 0.000 2.235 197 A HA -0.088 4.237 4.320 0.008 0.000 0.208 197 A C 1.496 179.296 177.584 0.359 0.000 1.172 197 A CA 1.190 53.377 52.037 0.251 0.000 0.786 197 A CB -0.539 18.580 19.000 0.198 0.000 0.804 197 A HN 0.804 nan 8.150 nan 0.000 0.479 198 W N -3.051 118.413 121.300 0.273 0.000 4.886 198 W HA 0.193 4.858 4.660 0.009 0.000 0.170 198 W C 0.934 177.718 176.519 0.442 0.000 1.103 198 W CA 0.373 57.917 57.345 0.330 0.000 1.761 198 W CB 0.217 29.853 29.460 0.294 0.000 0.566 198 W HN 0.291 nan 8.180 nan 0.000 1.038 199 H N 0.342 119.806 119.070 0.657 0.000 2.787 199 H HA 0.144 4.705 4.556 0.008 0.000 0.302 199 H C 0.514 176.015 175.328 0.288 0.000 1.098 199 H CA 1.371 57.710 56.048 0.485 0.000 1.192 199 H CB -0.548 29.433 29.762 0.365 0.000 1.316 199 H HN 0.243 nan 8.280 nan 0.000 0.590 200 F N -1.093 118.884 119.950 0.046 0.000 2.360 200 F HA 0.284 4.816 4.527 0.007 0.000 0.295 200 F C -1.907 173.816 175.800 -0.129 0.000 0.844 200 F CA -0.588 57.381 58.000 -0.052 0.000 1.072 200 F CB 0.215 39.217 39.000 0.004 0.000 1.005 200 F HN -0.043 nan 8.300 nan 0.000 0.727 201 P HA -0.004 nan 4.420 nan 0.000 0.301 201 P C -0.796 175.993 177.300 -0.853 0.000 1.560 201 P CA 1.490 64.403 63.100 -0.312 0.000 0.784 201 P CB -0.837 30.656 31.700 -0.345 0.000 1.715 202 W N -2.605 118.455 121.300 -0.400 0.000 3.330 202 W HA 0.247 4.912 4.660 0.008 0.000 0.194 202 W C 1.670 177.965 176.519 -0.373 0.000 1.041 202 W CA -0.027 57.081 57.345 -0.395 0.000 1.399 202 W CB -0.424 28.745 29.460 -0.484 0.000 0.694 202 W HN -0.182 nan 8.180 nan 0.000 0.832 203 M N 0.544 119.975 119.600 -0.283 0.000 2.686 203 M HA 0.023 4.508 4.480 0.008 0.000 0.246 203 M C 1.181 177.231 176.300 -0.418 0.000 1.096 203 M CA 1.304 56.379 55.300 -0.375 0.000 1.076 203 M CB -0.205 32.058 32.600 -0.562 0.000 1.504 203 M HN 0.076 nan 8.290 nan 0.000 0.524 204 I N -0.163 120.171 120.570 -0.394 0.000 2.834 204 I HA 0.023 4.197 4.170 0.008 0.000 0.239 204 I C 2.153 178.147 176.117 -0.205 0.000 1.073 204 I CA 0.340 61.459 61.300 -0.303 0.000 1.459 204 I CB -0.359 37.470 38.000 -0.284 0.000 1.288 204 I HN 0.134 nan 8.210 nan 0.000 0.455 205 A N 1.027 123.706 122.820 -0.234 0.000 2.253 205 A HA 0.150 4.475 4.320 0.008 0.000 0.203 205 A C 2.003 179.555 177.584 -0.054 0.000 1.272 205 A CA 1.171 53.123 52.037 -0.141 0.000 0.847 205 A CB -0.792 18.105 19.000 -0.171 0.000 0.772 205 A HN 0.480 nan 8.150 nan 0.000 0.494 206 A N -0.064 122.706 122.820 -0.084 0.000 1.850 206 A HA 0.344 4.669 4.320 0.008 0.000 0.212 206 A C 2.422 180.004 177.584 -0.003 0.000 1.208 206 A CA 1.231 53.231 52.037 -0.062 0.000 0.609 206 A CB -1.097 17.832 19.000 -0.119 0.000 0.860 206 A HN 1.072 nan 8.150 nan 0.000 0.448 207 A N 0.087 122.888 122.820 -0.032 0.000 2.024 207 A HA 0.138 4.463 4.320 0.008 0.000 0.220 207 A C 2.278 179.901 177.584 0.064 0.000 1.164 207 A CA 1.870 53.903 52.037 -0.006 0.000 0.643 207 A CB -0.994 17.983 19.000 -0.038 0.000 0.806 207 A HN 1.223 nan 8.150 nan 0.000 0.451 208 A N -2.642 120.227 122.820 0.082 0.000 2.245 208 A HA -0.149 4.175 4.320 0.008 0.000 0.217 208 A C 1.779 179.551 177.584 0.313 0.000 1.171 208 A CA 1.260 53.405 52.037 0.180 0.000 0.688 208 A CB -0.575 18.509 19.000 0.139 0.000 0.781 208 A HN 0.871 nan 8.150 nan 0.000 0.479 209 W N -1.460 119.758 121.300 -0.136 0.000 4.011 209 W HA 0.114 4.779 4.660 0.008 0.000 0.213 209 W C 1.502 177.980 176.519 -0.068 0.000 1.060 209 W CA 0.236 57.421 57.345 -0.267 0.000 1.775 209 W CB 0.135 29.449 29.460 -0.245 0.000 0.793 209 W HN 0.200 nan 8.180 nan 0.000 0.863 210 I N 1.674 122.347 120.570 0.172 0.000 2.546 210 I HA -0.467 3.708 4.170 0.008 0.000 0.199 210 I C 2.344 178.466 176.117 0.009 0.000 0.936 210 I CA 1.776 63.104 61.300 0.046 0.000 1.276 210 I CB -1.358 36.623 38.000 -0.031 0.000 0.989 210 I HN -0.105 nan 8.210 nan 0.000 0.371 211 L N -0.876 120.332 121.223 -0.026 0.000 1.941 211 L HA -0.329 4.016 4.340 0.008 0.000 0.224 211 L C 2.680 179.701 176.870 0.251 0.000 1.081 211 L CA 1.863 56.714 54.840 0.019 0.000 0.784 211 L CB -1.080 40.984 42.059 0.009 0.000 0.894 211 L HN 0.341 nan 8.230 nan 0.000 0.436 212 Y N -0.351 119.978 120.300 0.048 0.000 2.248 212 Y HA -0.322 4.232 4.550 0.007 0.000 0.274 212 Y C 1.401 177.598 175.900 0.495 0.000 1.277 212 Y CA 1.118 59.266 58.100 0.081 0.000 1.140 212 Y CB -0.580 37.759 38.460 -0.202 0.000 0.934 212 Y HN 0.222 nan 8.280 nan 0.000 0.529 213 W N -1.146 120.239 121.300 0.142 0.000 2.220 213 W HA 0.186 4.850 4.660 0.007 0.000 0.380 213 W C -0.098 176.641 176.519 0.366 0.000 0.682 213 W CA -0.386 57.012 57.345 0.088 0.000 2.400 213 W CB -0.418 28.940 29.460 -0.170 0.000 1.825 213 W HN -0.088 nan 8.180 nan 0.000 0.687 214 F N -0.592 119.548 119.950 0.317 0.000 2.936 214 F HA 0.113 4.643 4.527 0.005 0.000 0.334 214 F C 0.799 176.733 175.800 0.222 0.000 1.170 214 F CA -0.917 57.196 58.000 0.189 0.000 1.104 214 F CB -0.480 38.620 39.000 0.166 0.000 1.216 214 F HN -0.078 nan 8.300 nan 0.000 0.518 215 F N 0.894 120.974 119.950 0.216 0.000 2.243 215 F HA 0.270 4.801 4.527 0.007 0.000 0.287 215 F C 1.293 177.074 175.800 -0.033 0.000 1.067 215 F CA 0.969 59.039 58.000 0.117 0.000 1.304 215 F CB -0.014 39.125 39.000 0.231 0.000 1.087 215 F HN -0.396 nan 8.300 nan 0.000 0.513 216 K N 2.655 122.976 120.400 -0.130 0.000 3.000 216 K HA 0.059 4.384 4.320 0.008 0.000 0.265 216 K C -0.697 175.736 176.600 -0.278 0.000 1.260 216 K CA 0.008 56.074 56.287 -0.368 0.000 1.209 216 K CB -0.967 31.187 32.500 -0.578 0.000 1.484 216 K HN -0.019 nan 8.250 nan 0.000 0.283 217 K N -0.566 119.692 120.400 -0.237 0.000 6.706 217 K HA -0.189 4.136 4.320 0.008 0.000 0.669 217 K C 0.654 177.084 176.600 -0.283 0.000 2.465 217 K CA 1.061 57.208 56.287 -0.232 0.000 1.801 217 K CB -0.977 31.401 32.500 -0.202 0.000 1.883 217 K HN 0.619 nan 8.250 nan 0.000 0.285 218 G N 1.985 110.497 108.800 -0.480 0.000 2.527 218 G HA2 0.305 4.270 3.960 0.008 0.000 0.279 218 G HA3 0.305 4.270 3.960 0.008 0.000 0.279 218 G C 0.763 175.475 174.900 -0.313 0.000 1.374 218 G CA -0.050 44.627 45.100 -0.706 0.000 1.053 218 G HN 0.742 nan 8.290 nan 0.000 0.539 219 I N -2.195 118.248 120.570 -0.212 0.000 3.466 219 I HA 0.193 4.368 4.170 0.008 0.000 0.272 219 I C 1.668 177.759 176.117 -0.044 0.000 1.305 219 I CA 0.192 61.457 61.300 -0.058 0.000 1.307 219 I CB -0.178 37.828 38.000 0.010 0.000 1.365 219 I HN 0.769 nan 8.210 nan 0.000 0.629 220 I N -0.535 120.068 120.570 0.056 0.000 4.823 220 I HA -0.452 3.722 4.170 0.008 0.000 0.040 220 I C 1.886 177.997 176.117 -0.010 0.000 0.632 220 I CA 1.975 63.300 61.300 0.040 0.000 0.503 220 I CB -1.700 36.292 38.000 -0.012 0.000 0.507 220 I HN 0.937 nan 8.210 nan 0.000 0.153 221 A N -0.519 122.262 122.820 -0.066 0.000 2.234 221 A HA -0.097 4.228 4.320 0.008 0.000 0.216 221 A C 2.016 179.550 177.584 -0.083 0.000 1.167 221 A CA 2.586 54.569 52.037 -0.090 0.000 0.698 221 A CB -0.375 18.548 19.000 -0.127 0.000 0.779 221 A HN 0.584 nan 8.150 nan 0.000 0.475 222 S N -2.867 112.803 115.700 -0.050 0.000 2.564 222 S HA 0.125 4.599 4.470 0.008 0.000 0.231 222 S C 1.585 176.222 174.600 0.061 0.000 1.067 222 S CA 0.013 58.191 58.200 -0.037 0.000 0.908 222 S CB -0.355 62.804 63.200 -0.068 0.000 0.809 222 S HN 0.636 nan 8.310 nan 0.000 0.491 223 Y N 2.979 123.238 120.300 -0.069 0.000 2.060 223 Y HA 0.046 4.600 4.550 0.007 0.000 0.276 223 Y C 1.808 177.679 175.900 -0.048 0.000 1.127 223 Y CA 1.264 59.335 58.100 -0.049 0.000 1.104 223 Y CB -1.037 37.400 38.460 -0.038 0.000 0.983 223 Y HN 0.132 nan 8.280 nan 0.000 0.483 224 L N 0.419 121.612 121.223 -0.051 0.000 2.191 224 L HA -0.192 4.153 4.340 0.008 0.000 0.212 224 L C 2.306 179.152 176.870 -0.040 0.000 1.103 224 L CA 1.425 56.171 54.840 -0.156 0.000 0.769 224 L CB -0.403 41.542 42.059 -0.191 0.000 0.908 224 L HN 0.086 nan 8.230 nan 0.000 0.438 225 R N -0.189 120.303 120.500 -0.013 0.000 2.366 225 R HA -0.088 4.257 4.340 0.008 0.000 0.201 225 R C 1.153 177.452 176.300 -0.000 0.000 1.057 225 R CA 0.884 56.968 56.100 -0.026 0.000 1.086 225 R CB -0.016 30.254 30.300 -0.049 0.000 0.914 225 R HN 0.241 nan 8.270 nan 0.000 0.476 226 I N -2.668 117.933 120.570 0.052 0.000 3.746 226 I HA 0.060 4.235 4.170 0.008 0.000 0.262 226 I C 1.662 177.818 176.117 0.066 0.000 1.153 226 I CA 0.521 61.861 61.300 0.066 0.000 1.395 226 I CB -0.673 37.394 38.000 0.111 0.000 1.589 226 I HN 0.162 nan 8.210 nan 0.000 0.441 227 S N 0.786 116.551 115.700 0.109 0.000 2.353 227 S HA -0.184 4.291 4.470 0.008 0.000 0.222 227 S C 0.705 175.316 174.600 0.018 0.000 1.035 227 S CA 1.157 59.400 58.200 0.072 0.000 1.025 227 S CB -0.329 62.911 63.200 0.066 0.000 0.902 227 S HN 0.300 nan 8.310 nan 0.000 0.440 228 E N 1.688 121.883 120.200 -0.008 0.000 2.558 228 E HA 0.325 4.680 4.350 0.008 0.000 0.235 228 E C 0.817 177.408 176.600 -0.015 0.000 1.217 228 E CA 0.796 57.183 56.400 -0.022 0.000 0.955 228 E CB -0.940 28.738 29.700 -0.037 0.000 1.027 228 E HN 0.572 nan 8.360 nan 0.000 0.491 229 G N 3.537 112.330 108.800 -0.011 0.000 2.726 229 G HA2 -0.365 3.600 3.960 0.008 0.000 0.261 229 G HA3 -0.365 3.600 3.960 0.008 0.000 0.261 229 G C -0.454 174.441 174.900 -0.009 0.000 1.352 229 G CA -0.202 44.891 45.100 -0.011 0.000 0.906 229 G HN 0.540 nan 8.290 nan 0.000 0.566 230 K N 0.678 121.071 120.400 -0.011 0.000 2.414 230 K HA 0.248 4.573 4.320 0.008 0.000 0.272 230 K C -0.666 175.923 176.600 -0.018 0.000 0.993 230 K CA 0.526 56.806 56.287 -0.011 0.000 0.964 230 K CB 0.433 32.926 32.500 -0.012 0.000 0.925 230 K HN 0.445 nan 8.250 nan 0.000 0.487 231 D N 2.757 123.145 120.400 -0.019 0.000 2.363 231 D HA 0.001 4.645 4.640 0.008 0.000 0.258 231 D C 0.320 176.595 176.300 -0.041 0.000 1.259 231 D CA -0.094 53.888 54.000 -0.031 0.000 0.921 231 D CB 1.089 41.874 40.800 -0.025 0.000 1.201 231 D HN 0.593 nan 8.370 nan 0.000 0.524 232 E N 1.116 121.288 120.200 -0.046 0.000 2.481 232 E HA -0.040 4.314 4.350 0.008 0.000 0.198 232 E C 0.732 177.285 176.600 -0.078 0.000 1.027 232 E CA 0.057 56.426 56.400 -0.052 0.000 0.900 232 E CB 0.400 30.079 29.700 -0.036 0.000 0.993 232 E HN 0.174 nan 8.360 nan 0.000 0.482 233 E N 1.851 121.999 120.200 -0.086 0.000 2.187 233 E HA -0.234 4.121 4.350 0.008 0.000 0.199 233 E C 1.782 178.285 176.600 -0.160 0.000 1.004 233 E CA 1.242 57.575 56.400 -0.113 0.000 0.813 233 E CB -0.321 29.313 29.700 -0.110 0.000 0.736 233 E HN 0.408 nan 8.360 nan 0.000 0.468 234 Q N 0.184 119.886 119.800 -0.164 0.000 2.062 234 Q HA 0.074 4.419 4.340 0.008 0.000 0.196 234 Q C 2.383 178.240 176.000 -0.239 0.000 0.967 234 Q CA 0.827 56.488 55.803 -0.237 0.000 0.832 234 Q CB -0.127 28.494 28.738 -0.196 0.000 0.899 234 Q HN 0.371 nan 8.270 nan 0.000 0.442 235 I N -0.516 119.971 120.570 -0.139 0.000 5.843 235 I HA 0.268 4.443 4.170 0.008 0.000 0.225 235 I C 1.348 177.430 176.117 -0.058 0.000 0.899 235 I CA 0.480 61.729 61.300 -0.085 0.000 1.640 235 I CB -0.838 37.139 38.000 -0.037 0.000 1.397 235 I HN 0.297 nan 8.210 nan 0.000 0.452 236 G N 0.577 109.359 108.800 -0.031 0.000 2.692 236 G HA2 -0.239 3.726 3.960 0.008 0.000 0.248 236 G HA3 -0.239 3.726 3.960 0.008 0.000 0.248 236 G C -0.640 174.261 174.900 0.002 0.000 1.340 236 G CA 0.244 45.334 45.100 -0.017 0.000 0.896 236 G HN 0.487 nan 8.290 nan 0.000 0.570 237 D N -0.256 120.151 120.400 0.012 0.000 2.182 237 D HA 0.379 5.024 4.640 0.008 0.000 0.284 237 D C 1.627 177.953 176.300 0.044 0.000 1.152 237 D CA 0.645 54.664 54.000 0.031 0.000 1.032 237 D CB 0.001 40.820 40.800 0.031 0.000 1.140 237 D HN 0.718 nan 8.370 nan 0.000 0.505 238 D N -0.599 119.838 120.400 0.062 0.000 4.450 238 D HA -0.295 4.350 4.640 0.008 0.000 0.209 238 D C 1.320 177.693 176.300 0.121 0.000 0.603 238 D CA 2.215 56.269 54.000 0.090 0.000 1.127 238 D CB -1.139 39.709 40.800 0.080 0.000 0.621 238 D HN 0.468 nan 8.370 nan 0.000 0.431 239 D N 0.869 121.335 120.400 0.109 0.000 2.569 239 D HA -0.297 4.347 4.640 0.008 0.000 0.191 239 D C 2.059 178.481 176.300 0.203 0.000 1.042 239 D CA 3.153 57.236 54.000 0.138 0.000 0.873 239 D CB -0.363 40.406 40.800 -0.052 0.000 0.946 239 D HN 0.585 nan 8.370 nan 0.000 0.467 240 R N 0.945 121.523 120.500 0.131 0.000 2.070 240 R HA -0.070 4.275 4.340 0.008 0.000 0.232 240 R C 2.199 178.580 176.300 0.136 0.000 1.138 240 R CA 1.355 57.538 56.100 0.137 0.000 0.936 240 R CB -0.585 29.770 30.300 0.092 0.000 0.839 240 R HN 0.183 nan 8.270 nan 0.000 0.429 241 R N 1.145 121.712 120.500 0.110 0.000 2.159 241 R HA -0.071 4.274 4.340 0.008 0.000 0.237 241 R C 2.338 178.707 176.300 0.116 0.000 1.131 241 R CA 1.462 57.622 56.100 0.101 0.000 0.982 241 R CB -0.668 29.683 30.300 0.085 0.000 0.868 241 R HN 0.122 nan 8.270 nan 0.000 0.453 242 V N 0.737 120.734 119.914 0.139 0.000 2.287 242 V HA -0.201 3.924 4.120 0.008 0.000 0.248 242 V C 2.477 178.635 176.094 0.107 0.000 1.053 242 V CA 2.220 64.598 62.300 0.131 0.000 1.027 242 V CB -1.034 30.883 31.823 0.157 0.000 0.646 242 V HN 0.552 nan 8.190 nan 0.000 0.447 243 G N -0.583 108.305 108.800 0.146 0.000 2.404 243 G HA2 -0.148 3.816 3.960 0.008 0.000 0.215 243 G HA3 -0.148 3.816 3.960 0.008 0.000 0.215 243 G C 1.813 176.824 174.900 0.186 0.000 1.174 243 G CA 0.969 46.235 45.100 0.277 0.000 0.780 243 G HN 0.611 nan 8.290 nan 0.000 0.537 244 A N 0.776 123.681 122.820 0.142 0.000 1.985 244 A HA -0.171 4.153 4.320 0.008 0.000 0.223 244 A C 2.366 180.001 177.584 0.085 0.000 1.189 244 A CA 1.724 53.820 52.037 0.098 0.000 0.658 244 A CB -0.417 18.634 19.000 0.086 0.000 0.820 244 A HN 0.430 nan 8.150 nan 0.000 0.464 245 I N -0.899 119.729 120.570 0.096 0.000 2.086 245 I HA -0.201 3.974 4.170 0.008 0.000 0.233 245 I C 2.357 178.526 176.117 0.087 0.000 1.060 245 I CA 1.345 62.696 61.300 0.086 0.000 1.326 245 I CB -0.661 37.395 38.000 0.094 0.000 1.067 245 I HN 0.179 nan 8.210 nan 0.000 0.398 246 V N 1.585 121.568 119.914 0.114 0.000 2.311 246 V HA -0.359 3.766 4.120 0.008 0.000 0.256 246 V C 2.399 178.520 176.094 0.045 0.000 1.077 246 V CA 1.890 64.255 62.300 0.107 0.000 1.067 246 V CB -0.947 31.005 31.823 0.215 0.000 0.659 246 V HN 0.439 nan 8.190 nan 0.000 0.451 247 L N 0.610 121.854 121.223 0.034 0.000 1.970 247 L HA -0.190 4.155 4.340 0.008 0.000 0.212 247 L C 2.575 179.459 176.870 0.024 0.000 1.071 247 L CA 2.957 57.796 54.840 -0.001 0.000 0.751 247 L CB -1.410 40.654 42.059 0.009 0.000 0.889 247 L HN 0.358 nan 8.230 nan 0.000 0.432 248 A N -0.643 122.201 122.820 0.040 0.000 1.940 248 A HA -0.146 4.179 4.320 0.008 0.000 0.219 248 A C 2.331 179.949 177.584 0.057 0.000 1.176 248 A CA 1.914 53.978 52.037 0.045 0.000 0.631 248 A CB -0.890 18.137 19.000 0.046 0.000 0.814 248 A HN 0.383 nan 8.150 nan 0.000 0.446 249 V N -0.174 119.777 119.914 0.062 0.000 2.220 249 V HA -0.278 3.847 4.120 0.008 0.000 0.246 249 V C 2.762 178.914 176.094 0.096 0.000 1.049 249 V CA 2.625 64.966 62.300 0.068 0.000 1.003 249 V CB -1.496 30.364 31.823 0.061 0.000 0.634 249 V HN 0.623 nan 8.190 nan 0.000 0.444 250 T N 0.427 115.046 114.554 0.108 0.000 2.624 250 T HA -0.298 4.057 4.350 0.008 0.000 0.268 250 T C 1.842 176.654 174.700 0.187 0.000 1.041 250 T CA 2.416 64.636 62.100 0.199 0.000 1.159 250 T CB -0.460 68.488 68.868 0.133 0.000 0.863 250 T HN 0.499 nan 8.240 nan 0.000 0.434 251 I N 0.541 121.166 120.570 0.091 0.000 2.202 251 I HA -0.125 4.050 4.170 0.008 0.000 0.242 251 I C 2.035 178.213 176.117 0.102 0.000 1.091 251 I CA 1.303 62.644 61.300 0.069 0.000 1.368 251 I CB -0.167 37.850 38.000 0.030 0.000 1.058 251 I HN 0.133 nan 8.210 nan 0.000 0.410 252 L N 1.321 122.601 121.223 0.095 0.000 2.127 252 L HA -0.140 4.205 4.340 0.008 0.000 0.211 252 L C 2.452 179.400 176.870 0.131 0.000 1.089 252 L CA 1.888 56.786 54.840 0.096 0.000 0.757 252 L CB -1.733 40.372 42.059 0.076 0.000 0.899 252 L HN 0.407 nan 8.230 nan 0.000 0.434 253 A N -1.850 121.069 122.820 0.164 0.000 2.310 253 A HA 0.126 4.450 4.320 0.008 0.000 0.230 253 A C 1.685 179.476 177.584 0.346 0.000 1.294 253 A CA 0.664 52.828 52.037 0.211 0.000 0.898 253 A CB -0.407 18.695 19.000 0.170 0.000 0.917 253 A HN 0.378 nan 8.150 nan 0.000 0.491 254 T N -1.241 113.481 114.554 0.280 0.000 3.010 254 T HA 0.179 4.533 4.350 0.008 0.000 0.252 254 T C 1.545 176.386 174.700 0.236 0.000 0.963 254 T CA 0.106 62.384 62.100 0.296 0.000 0.952 254 T CB -0.155 68.811 68.868 0.164 0.000 1.182 254 T HN 0.361 nan 8.240 nan 0.000 0.495 255 I N 1.758 122.437 120.570 0.182 0.000 2.530 255 I HA -0.135 4.040 4.170 0.008 0.000 0.257 255 I C 1.976 178.207 176.117 0.189 0.000 1.179 255 I CA 1.148 62.556 61.300 0.179 0.000 1.440 255 I CB -0.413 37.666 38.000 0.132 0.000 1.087 255 I HN 0.269 nan 8.210 nan 0.000 0.440 256 I N 0.733 121.417 120.570 0.191 0.000 2.058 256 I HA -0.237 3.938 4.170 0.008 0.000 0.235 256 I C 2.823 179.055 176.117 0.191 0.000 1.053 256 I CA 1.810 63.216 61.300 0.176 0.000 1.313 256 I CB -1.364 36.755 38.000 0.199 0.000 1.039 256 I HN 0.240 nan 8.210 nan 0.000 0.396 257 G N 0.181 109.146 108.800 0.276 0.000 2.599 257 G HA2 -0.371 3.594 3.960 0.008 0.000 0.219 257 G HA3 -0.371 3.594 3.960 0.008 0.000 0.219 257 G C 1.666 176.655 174.900 0.148 0.000 1.193 257 G CA 1.235 46.473 45.100 0.230 0.000 0.778 257 G HN 0.418 nan 8.290 nan 0.000 0.589 258 Y N 2.192 122.513 120.300 0.036 0.000 2.569 258 Y HA 0.143 4.698 4.550 0.008 0.000 0.293 258 Y C 2.595 178.508 175.900 0.021 0.000 1.144 258 Y CA 0.616 58.722 58.100 0.009 0.000 1.321 258 Y CB -0.145 38.321 38.460 0.010 0.000 0.982 258 Y HN 0.267 nan 8.280 nan 0.000 0.558 259 A N -1.769 121.047 122.820 -0.007 0.000 1.944 259 A HA 0.082 4.406 4.320 0.008 0.000 0.207 259 A C 2.180 179.721 177.584 -0.072 0.000 1.265 259 A CA 0.947 52.931 52.037 -0.088 0.000 0.712 259 A CB -0.813 18.183 19.000 -0.005 0.000 0.915 259 A HN 0.155 nan 8.150 nan 0.000 0.470 260 V N 0.348 120.263 119.914 0.001 0.000 2.453 260 V HA -0.137 3.988 4.120 0.008 0.000 0.247 260 V C 2.296 178.394 176.094 0.007 0.000 1.048 260 V CA 2.279 64.586 62.300 0.012 0.000 1.049 260 V CB -0.866 30.994 31.823 0.063 0.000 0.672 260 V HN 0.547 nan 8.190 nan 0.000 0.457 261 T N -0.035 114.531 114.554 0.020 0.000 3.148 261 T HA -0.021 4.334 4.350 0.008 0.000 0.253 261 T C 1.492 176.233 174.700 0.069 0.000 1.134 261 T CA 0.465 62.588 62.100 0.039 0.000 1.051 261 T CB -0.368 68.494 68.868 -0.010 0.000 0.959 261 T HN 0.367 nan 8.240 nan 0.000 0.525 262 N N 0.722 119.383 118.700 -0.065 0.000 2.230 262 N HA 0.079 4.824 4.740 0.008 0.000 0.202 262 N C 0.537 175.820 175.510 -0.379 0.000 1.119 262 N CA 0.085 53.019 53.050 -0.194 0.000 0.851 262 N CB 0.404 38.672 38.487 -0.364 0.000 0.990 262 N HN 0.172 nan 8.380 nan 0.000 0.497 263 S N -1.632 113.940 115.700 -0.214 0.000 2.787 263 S HA 0.118 4.593 4.470 0.008 0.000 0.255 263 S C 0.672 175.219 174.600 -0.087 0.000 1.051 263 S CA -0.284 57.785 58.200 -0.218 0.000 1.124 263 S CB 0.848 63.969 63.200 -0.133 0.000 1.104 263 S HN 0.106 nan 8.310 nan 0.000 0.623 264 T N 3.808 118.390 114.554 0.047 0.000 3.406 264 T HA 0.461 4.815 4.350 0.008 0.000 0.244 264 T C -0.462 174.420 174.700 0.305 0.000 0.949 264 T CA -0.023 62.164 62.100 0.145 0.000 0.926 264 T CB -1.060 67.897 68.868 0.147 0.000 1.089 264 T HN 0.556 nan 8.240 nan 0.000 0.604 265 F N -1.536 118.410 119.950 -0.007 0.000 2.423 265 F HA 0.233 4.765 4.527 0.008 0.000 0.322 265 F C -3.287 172.498 175.800 -0.025 0.000 1.089 265 F CA -1.152 56.844 58.000 -0.006 0.000 0.867 265 F CB 0.113 39.110 39.000 -0.005 0.000 3.543 265 F HN -0.133 nan 8.300 nan 0.000 0.292 266 P HA 0.144 nan 4.420 nan 0.000 0.266 266 P C -0.895 176.060 177.300 -0.575 0.000 1.087 266 P CA 0.526 63.095 63.100 -0.884 0.000 1.066 266 P CB 1.273 32.773 31.700 -0.332 0.000 1.154 267 R N 0.135 120.697 120.500 0.103 0.000 2.360 267 R HA 0.781 5.126 4.340 0.008 0.000 0.318 267 R C -1.123 175.533 176.300 0.593 0.000 0.950 267 R CA -0.274 56.059 56.100 0.388 0.000 0.837 267 R CB 1.077 31.471 30.300 0.158 0.000 1.165 267 R HN -0.235 nan 8.270 nan 0.000 0.458 268 T N 3.967 118.750 114.554 0.381 0.000 2.916 268 T HA 0.522 4.876 4.350 0.008 0.000 0.305 268 T C -0.090 174.559 174.700 -0.086 0.000 1.119 268 T CA -0.838 61.169 62.100 -0.156 0.000 1.008 268 T CB 1.321 69.560 68.868 -1.048 0.000 1.129 268 T HN 0.648 nan 8.240 nan 0.000 0.480 269 I N 2.163 122.674 120.570 -0.097 0.000 3.204 269 I HA 0.752 4.927 4.170 0.008 0.000 0.313 269 I C -1.653 174.417 176.117 -0.078 0.000 1.082 269 I CA -2.093 59.173 61.300 -0.057 0.000 1.033 269 I CB 0.542 38.523 38.000 -0.031 0.000 1.304 269 I HN 0.463 nan 8.210 nan 0.000 0.536 270 P HA 0.343 nan 4.420 nan 0.000 0.342 270 P C -0.950 176.317 177.300 -0.056 0.000 1.384 270 P CA -0.265 62.803 63.100 -0.054 0.000 0.837 270 P CB 0.684 32.361 31.700 -0.037 0.000 2.025 271 L N 0.149 121.343 121.223 -0.049 0.000 2.333 271 L HA 0.315 4.659 4.340 0.008 0.000 0.280 271 L C 0.100 176.945 176.870 -0.041 0.000 1.004 271 L CA -0.933 53.880 54.840 -0.045 0.000 0.820 271 L CB 1.665 43.696 42.059 -0.047 0.000 1.247 271 L HN 0.236 nan 8.230 nan 0.000 0.416 272 Q N 2.692 122.471 119.800 -0.035 0.000 2.261 272 Q HA 0.785 5.129 4.340 0.008 0.000 0.252 272 Q C -0.299 175.668 176.000 -0.055 0.000 0.915 272 Q CA -0.234 55.546 55.803 -0.039 0.000 0.915 272 Q CB 2.262 30.984 28.738 -0.027 0.000 1.204 272 Q HN 0.776 nan 8.270 nan 0.000 0.421 273 A N -0.053 122.727 122.820 -0.068 0.000 2.490 273 A HA 0.821 5.146 4.320 0.008 0.000 0.292 273 A C -0.181 177.346 177.584 -0.095 0.000 1.047 273 A CA 0.122 52.104 52.037 -0.092 0.000 0.632 273 A CB 0.890 19.837 19.000 -0.089 0.000 1.323 273 A HN 0.993 nan 8.150 nan 0.000 0.448 274 G N -1.175 107.554 108.800 -0.119 0.000 2.181 274 G HA2 0.488 4.453 3.960 0.008 0.000 0.098 274 G HA3 0.488 4.453 3.960 0.008 0.000 0.098 274 G C -1.353 173.468 174.900 -0.132 0.000 1.237 274 G CA 0.056 45.090 45.100 -0.110 0.000 1.238 274 G HN 1.759 nan 8.290 nan 0.000 0.468 275 L N -0.231 120.923 121.223 -0.114 0.000 2.622 275 L HA 0.629 4.974 4.340 0.008 0.000 0.258 275 L C -1.574 175.237 176.870 -0.098 0.000 0.996 275 L CA -0.837 53.931 54.840 -0.119 0.000 0.858 275 L CB 2.354 44.347 42.059 -0.110 0.000 1.449 275 L HN 0.691 nan 8.230 nan 0.000 0.411 276 Q N 2.405 122.147 119.800 -0.097 0.000 2.397 276 Q HA 0.308 4.653 4.340 0.008 0.000 0.260 276 Q C 0.086 176.049 176.000 -0.062 0.000 1.002 276 Q CA -0.741 55.017 55.803 -0.075 0.000 0.716 276 Q CB 1.616 30.307 28.738 -0.078 0.000 1.258 276 Q HN 0.267 nan 8.270 nan 0.000 0.477 277 K N 0.810 121.179 120.400 -0.052 0.000 2.189 277 K HA -0.113 4.212 4.320 0.008 0.000 0.207 277 K C -1.128 175.457 176.600 -0.025 0.000 1.046 277 K CA 1.049 57.310 56.287 -0.042 0.000 0.928 277 K CB -1.522 30.958 32.500 -0.032 0.000 0.720 277 K HN 0.591 nan 8.250 nan 0.000 0.458 278 P HA 0.012 nan 4.420 nan 0.000 0.273 278 P C 0.174 177.490 177.300 0.027 0.000 1.252 278 P CA 0.304 63.411 63.100 0.011 0.000 0.809 278 P CB 0.594 32.299 31.700 0.007 0.000 1.017 279 L N -1.624 119.650 121.223 0.084 0.000 5.612 279 L HA -0.026 4.318 4.340 0.008 0.000 0.236 279 L C -1.041 176.007 176.870 0.296 0.000 1.224 279 L CA -0.263 54.677 54.840 0.168 0.000 0.848 279 L CB -0.317 41.783 42.059 0.068 0.000 1.504 279 L HN 0.401 nan 8.230 nan 0.000 0.316 280 T N 3.840 118.533 114.554 0.231 0.000 2.743 280 T HA 0.420 4.775 4.350 0.008 0.000 0.293 280 T C -2.066 172.669 174.700 0.058 0.000 0.945 280 T CA -1.141 61.041 62.100 0.135 0.000 1.030 280 T CB 1.476 70.398 68.868 0.089 0.000 0.912 280 T HN 0.250 nan 8.240 nan 0.000 0.483 281 P HA 0.229 nan 4.420 nan 0.000 0.321 281 P C -0.074 177.085 177.300 -0.235 0.000 1.338 281 P CA -0.299 62.469 63.100 -0.552 0.000 0.764 281 P CB 0.439 31.818 31.700 -0.535 0.000 1.641 282 I N -1.270 119.165 120.570 -0.225 0.000 3.100 282 I HA 0.522 4.697 4.170 0.008 0.000 0.312 282 I C 0.223 176.281 176.117 -0.097 0.000 1.063 282 I CA -0.778 60.457 61.300 -0.108 0.000 1.031 282 I CB 1.162 39.115 38.000 -0.079 0.000 1.243 282 I HN 0.191 nan 8.210 nan 0.000 0.483 296 T N 2.115 116.698 114.554 0.048 0.000 3.348 296 T HA 0.722 5.077 4.350 0.008 0.000 0.328 296 T C -0.085 174.667 174.700 0.087 0.000 0.913 296 T CA 0.246 62.400 62.100 0.089 0.000 1.043 296 T CB 1.465 70.365 68.868 0.052 0.000 1.021 296 T HN 1.309 nan 8.240 nan 0.000 0.461 297 A N 2.331 125.219 122.820 0.112 0.000 2.272 297 A HA 0.787 5.112 4.320 0.008 0.000 0.275 297 A C 0.947 178.581 177.584 0.083 0.000 1.096 297 A CA -0.377 51.720 52.037 0.101 0.000 0.822 297 A CB 0.548 19.613 19.000 0.109 0.000 1.088 297 A HN 0.971 nan 8.150 nan 0.000 0.495 298 E N -0.825 119.415 120.200 0.066 0.000 2.640 298 E HA 0.193 4.547 4.350 0.008 0.000 0.197 298 E C 0.197 176.824 176.600 0.045 0.000 0.925 298 E CA 0.324 56.758 56.400 0.056 0.000 1.604 298 E CB -0.376 29.348 29.700 0.041 0.000 1.769 298 E HN 0.559 nan 8.360 nan 0.000 0.965 299 L N 1.105 122.346 121.223 0.030 0.000 4.813 299 L HA -0.253 4.092 4.340 0.008 0.000 0.434 299 L C 0.675 177.548 176.870 0.006 0.000 1.106 299 L CA 1.027 55.873 54.840 0.010 0.000 0.991 299 L CB -1.720 40.349 42.059 0.017 0.000 2.005 299 L HN 0.218 nan 8.230 nan 0.000 0.817 300 K N 1.956 122.363 120.400 0.012 0.000 1.895 300 K HA 0.274 4.599 4.320 0.008 0.000 0.229 300 K C 0.646 177.245 176.600 -0.000 0.000 1.161 300 K CA 1.034 57.326 56.287 0.009 0.000 1.288 300 K CB -0.624 31.882 32.500 0.010 0.000 0.962 300 K HN 0.441 nan 8.250 nan 0.000 0.326 301 G N 0.935 109.733 108.800 -0.003 0.000 2.957 301 G HA2 0.299 4.264 3.960 0.008 0.000 0.636 301 G HA3 0.299 4.264 3.960 0.008 0.000 0.636 301 G C -0.614 174.275 174.900 -0.019 0.000 1.401 301 G CA -0.711 44.384 45.100 -0.009 0.000 0.941 301 G HN 0.751 nan 8.290 nan 0.000 0.610 302 G N -0.986 107.807 108.800 -0.013 0.000 2.616 302 G HA2 0.922 4.886 3.960 0.008 0.000 0.294 302 G HA3 0.922 4.886 3.960 0.008 0.000 0.294 302 G C -1.262 173.647 174.900 0.015 0.000 1.489 302 G CA 0.315 45.404 45.100 -0.018 0.000 0.836 302 G HN 1.724 nan 8.290 nan 0.000 0.527 303 V N 0.627 120.554 119.914 0.022 0.000 3.147 303 V HA 0.811 4.936 4.120 0.008 0.000 0.299 303 V C -1.135 175.034 176.094 0.124 0.000 1.302 303 V CA -0.940 61.396 62.300 0.060 0.000 1.015 303 V CB 1.696 33.501 31.823 -0.030 0.000 1.086 303 V HN 1.414 nan 8.190 nan 0.000 0.437 304 Y N 0.311 120.556 120.300 -0.092 0.000 2.655 304 Y HA 0.767 5.322 4.550 0.008 0.000 0.336 304 Y C -0.423 175.464 175.900 -0.023 0.000 1.154 304 Y CA -1.573 56.487 58.100 -0.066 0.000 1.055 304 Y CB 0.895 39.406 38.460 0.086 0.000 1.295 304 Y HN 0.434 nan 8.280 nan 0.000 0.465 305 K N 0.485 120.953 120.400 0.112 0.000 2.143 305 K HA 0.541 4.866 4.320 0.008 0.000 0.239 305 K C -1.069 175.477 176.600 -0.090 0.000 1.048 305 K CA -0.353 55.956 56.287 0.037 0.000 0.867 305 K CB 0.701 33.334 32.500 0.221 0.000 1.088 305 K HN 0.665 nan 8.250 nan 0.000 0.510 306 V N 2.418 122.309 119.914 -0.039 0.000 4.455 306 V HA -0.010 4.115 4.120 0.008 0.000 0.244 306 V C -1.885 174.255 176.094 0.076 0.000 0.982 306 V CA -0.772 61.523 62.300 -0.009 0.000 1.275 306 V CB 1.495 33.228 31.823 -0.150 0.000 0.704 306 V HN 0.660 nan 8.190 nan 0.000 0.476 307 P HA 0.188 nan 4.420 nan 0.000 0.211 307 P C 1.020 178.412 177.300 0.153 0.000 1.183 307 P CA 1.897 65.060 63.100 0.104 0.000 0.901 307 P CB 0.589 32.343 31.700 0.090 0.000 0.762 308 G N 0.880 109.762 108.800 0.137 0.000 2.596 308 G HA2 -0.311 3.654 3.960 0.008 0.000 0.295 308 G HA3 -0.311 3.654 3.960 0.008 0.000 0.295 308 G C 0.394 175.440 174.900 0.244 0.000 1.240 308 G CA 0.680 45.878 45.100 0.162 0.000 0.985 308 G HN 0.459 nan 8.290 nan 0.000 0.555 309 R N -0.237 120.444 120.500 0.302 0.000 2.483 309 R HA 0.156 4.501 4.340 0.008 0.000 0.170 309 R C -0.348 176.053 176.300 0.169 0.000 0.555 309 R CA 0.094 56.444 56.100 0.417 0.000 0.781 309 R CB 0.261 30.730 30.300 0.281 0.000 1.238 309 R HN 0.579 nan 8.270 nan 0.000 0.549 310 E N 0.868 121.065 120.200 -0.005 0.000 2.263 310 E HA 0.606 4.961 4.350 0.008 0.000 0.264 310 E C -1.366 174.891 176.600 -0.572 0.000 0.923 310 E CA -0.850 55.377 56.400 -0.288 0.000 0.802 310 E CB 2.819 32.440 29.700 -0.131 0.000 1.228 310 E HN -0.073 nan 8.360 nan 0.000 0.417 311 L N 1.097 121.934 121.223 -0.642 0.000 2.549 311 L HA 0.424 4.768 4.340 0.008 0.000 0.259 311 L C -1.327 175.303 176.870 -0.399 0.000 0.934 311 L CA -0.274 54.221 54.840 -0.576 0.000 0.865 311 L CB 2.449 43.906 42.059 -1.003 0.000 1.352 311 L HN 0.603 nan 8.230 nan 0.000 0.410 312 T N 4.225 118.634 114.554 -0.241 0.000 2.950 312 T HA 0.786 5.141 4.350 0.008 0.000 0.288 312 T C -0.526 174.065 174.700 -0.180 0.000 1.035 312 T CA -0.441 61.542 62.100 -0.194 0.000 1.028 312 T CB 2.009 70.805 68.868 -0.120 0.000 1.109 312 T HN 0.420 nan 8.240 nan 0.000 0.514 313 I N 0.466 120.942 120.570 -0.156 0.000 3.093 313 I HA 0.380 4.554 4.170 0.008 0.000 0.308 313 I C -1.049 175.020 176.117 -0.080 0.000 1.303 313 I CA -1.044 60.178 61.300 -0.129 0.000 0.975 313 I CB 2.456 40.347 38.000 -0.181 0.000 1.286 313 I HN 0.358 nan 8.210 nan 0.000 0.459 314 Q N 2.020 121.789 119.800 -0.053 0.000 2.318 314 Q HA 0.325 4.670 4.340 0.008 0.000 0.371 314 Q C -1.222 174.771 176.000 -0.012 0.000 0.896 314 Q CA -0.189 55.597 55.803 -0.028 0.000 1.134 314 Q CB 1.051 29.777 28.738 -0.021 0.000 1.329 314 Q HN 0.448 nan 8.270 nan 0.000 0.413 315 V N 1.295 121.204 119.914 -0.009 0.000 2.458 315 V HA 0.053 4.178 4.120 0.008 0.000 0.287 315 V C 0.390 176.505 176.094 0.034 0.000 1.009 315 V CA 0.211 62.524 62.300 0.021 0.000 1.091 315 V CB -0.065 31.782 31.823 0.040 0.000 0.960 315 V HN 0.243 nan 8.190 nan 0.000 0.476 316 K N 3.951 124.368 120.400 0.028 0.000 2.138 316 K HA 0.757 5.082 4.320 0.008 0.000 0.263 316 K C -0.636 175.976 176.600 0.021 0.000 0.965 316 K CA -0.698 55.599 56.287 0.017 0.000 0.868 316 K CB 2.201 34.706 32.500 0.008 0.000 1.083 316 K HN 0.454 nan 8.250 nan 0.000 0.443 329 E N -2.056 118.191 120.200 0.079 0.000 2.310 329 E HA 0.427 4.781 4.350 0.008 0.000 0.264 329 E C -2.347 174.283 176.600 0.049 0.000 1.309 329 E CA -0.726 55.730 56.400 0.092 0.000 0.900 329 E CB 1.192 30.975 29.700 0.139 0.000 1.496 329 E HN 0.527 nan 8.360 nan 0.000 0.433 330 Y N 1.091 121.391 120.300 -0.000 0.000 2.313 330 Y HA 0.392 4.947 4.550 0.008 0.000 0.320 330 Y C -1.307 174.707 175.900 0.190 0.000 1.171 330 Y CA 0.098 58.220 58.100 0.037 0.000 1.093 330 Y CB 1.158 39.620 38.460 0.004 0.000 1.224 330 Y HN 0.583 nan 8.280 nan 0.000 0.421 331 T N 1.726 115.897 114.554 -0.639 0.000 2.940 331 T HA 0.980 5.335 4.350 0.008 0.000 0.288 331 T C 0.157 174.436 174.700 -0.702 0.000 1.045 331 T CA -0.037 61.755 62.100 -0.514 0.000 1.018 331 T CB 2.116 70.914 68.868 -0.117 0.000 1.151 331 T HN 1.281 nan 8.240 nan 0.000 0.529 332 A N 0.168 122.808 122.820 -0.299 0.000 2.942 332 A HA 0.640 4.965 4.320 0.008 0.000 0.188 332 A C 1.362 178.943 177.584 -0.005 0.000 1.448 332 A CA 0.304 52.263 52.037 -0.130 0.000 1.639 332 A CB -0.900 18.073 19.000 -0.044 0.000 1.513 332 A HN 1.506 nan 8.150 nan 0.000 0.640 333 A N 0.449 123.287 122.820 0.030 0.000 2.416 333 A HA 0.472 4.796 4.320 0.008 0.000 0.252 333 A C 1.811 179.382 177.584 -0.022 0.000 1.353 333 A CA 1.045 53.089 52.037 0.011 0.000 0.996 333 A CB -1.664 17.360 19.000 0.041 0.000 0.961 333 A HN 2.464 nan 8.150 nan 0.000 0.523 334 G N -1.067 107.754 108.800 0.034 0.000 2.196 334 G HA2 -0.266 3.699 3.960 0.008 0.000 0.268 334 G HA3 -0.266 3.699 3.960 0.008 0.000 0.268 334 G C 0.242 175.154 174.900 0.019 0.000 0.975 334 G CA 0.654 45.796 45.100 0.070 0.000 0.648 334 G HN 0.518 nan 8.290 nan 0.000 0.538 335 L N 0.465 121.672 121.223 -0.027 0.000 2.395 335 L HA 0.487 4.832 4.340 0.008 0.000 0.269 335 L C 0.949 177.702 176.870 -0.195 0.000 1.133 335 L CA -0.896 53.874 54.840 -0.116 0.000 0.812 335 L CB 0.677 42.705 42.059 -0.053 0.000 1.125 335 L HN 0.035 nan 8.230 nan 0.000 0.452 336 R N 2.456 122.755 120.500 -0.335 0.000 2.368 336 R HA 0.349 4.694 4.340 0.008 0.000 0.302 336 R C -1.150 174.782 176.300 -0.614 0.000 1.002 336 R CA -0.291 55.618 56.100 -0.319 0.000 0.929 336 R CB 1.102 31.267 30.300 -0.225 0.000 1.073 336 R HN 0.375 nan 8.270 nan 0.000 0.464 337 F N 3.065 122.967 119.950 -0.080 0.000 2.566 337 F HA 0.276 4.807 4.527 0.008 0.000 0.352 337 F C 0.262 176.021 175.800 -0.067 0.000 1.534 337 F CA -0.497 57.503 58.000 -0.001 0.000 1.097 337 F CB 0.283 39.409 39.000 0.211 0.000 1.488 337 F HN 0.192 nan 8.300 nan 0.000 0.562 338 L N 0.859 121.982 121.223 -0.167 0.000 2.517 338 L HA -0.069 4.276 4.340 0.008 0.000 0.294 338 L C 0.977 177.785 176.870 -0.104 0.000 1.264 338 L CA 0.346 54.906 54.840 -0.466 0.000 0.839 338 L CB 0.214 41.722 42.059 -0.917 0.000 1.098 338 L HN 0.310 nan 8.230 nan 0.000 0.525 339 N N 2.291 121.044 118.700 0.088 0.000 2.767 339 N HA 0.191 4.936 4.740 0.008 0.000 0.238 339 N C -1.858 173.878 175.510 0.377 0.000 1.083 339 N CA -1.690 51.531 53.050 0.284 0.000 0.964 339 N CB 1.067 39.793 38.487 0.398 0.000 1.252 339 N HN 0.309 nan 8.380 nan 0.000 0.512 340 P HA -0.095 nan 4.420 nan 0.000 0.224 340 P C 0.166 177.588 177.300 0.202 0.000 1.142 340 P CA 1.105 64.336 63.100 0.219 0.000 0.778 340 P CB 0.310 32.086 31.700 0.126 0.000 0.764 341 D N -1.552 118.965 120.400 0.195 0.000 2.403 341 D HA -0.070 4.574 4.640 0.008 0.000 0.227 341 D C 1.115 177.495 176.300 0.133 0.000 0.995 341 D CA 0.860 54.947 54.000 0.145 0.000 0.928 341 D CB 0.029 40.915 40.800 0.143 0.000 0.887 341 D HN 0.178 nan 8.370 nan 0.000 0.529 342 V N -4.699 115.322 119.914 0.177 0.000 3.908 342 V HA 0.320 4.445 4.120 0.008 0.000 0.348 342 V C -0.288 175.741 176.094 -0.109 0.000 1.625 342 V CA -0.689 61.628 62.300 0.029 0.000 1.399 342 V CB -0.852 30.956 31.823 -0.026 0.000 1.032 342 V HN -0.176 nan 8.190 nan 0.000 0.467 343 F N 1.005 120.964 119.950 0.014 0.000 2.541 343 F HA 0.855 5.387 4.527 0.008 0.000 0.331 343 F C 0.595 176.395 175.800 -0.000 0.000 1.057 343 F CA -0.320 57.680 58.000 -0.001 0.000 0.975 343 F CB 2.472 41.483 39.000 0.020 0.000 1.246 343 F HN -0.090 nan 8.300 nan 0.000 0.484 344 T N 0.095 114.794 114.554 0.242 0.000 3.318 344 T HA 0.110 4.465 4.350 0.008 0.000 0.304 344 T C -0.754 174.047 174.700 0.167 0.000 1.051 344 T CA -0.724 61.459 62.100 0.138 0.000 1.546 344 T CB 0.161 69.058 68.868 0.050 0.000 0.875 344 T HN 0.500 nan 8.240 nan 0.000 0.578 345 T N 4.531 119.193 114.554 0.179 0.000 2.658 345 T HA 0.018 4.373 4.350 0.008 0.000 0.252 345 T C 0.311 175.071 174.700 0.099 0.000 1.021 345 T CA 0.917 63.096 62.100 0.132 0.000 1.169 345 T CB 0.160 69.066 68.868 0.062 0.000 1.015 345 T HN 0.464 nan 8.240 nan 0.000 0.489 352 Y N 1.697 122.005 120.300 0.013 0.000 2.446 352 Y HA 0.057 4.612 4.550 0.008 0.000 0.287 352 Y C 1.297 177.197 175.900 0.001 0.000 1.159 352 Y CA 1.452 59.555 58.100 0.005 0.000 1.297 352 Y CB -0.268 38.202 38.460 0.016 0.000 0.974 352 Y HN 0.148 nan 8.280 nan 0.000 0.557 353 L N 0.563 121.726 121.223 -0.100 0.000 2.629 353 L HA 0.208 4.553 4.340 0.008 0.000 0.230 353 L C -0.442 176.343 176.870 -0.143 0.000 1.151 353 L CA 0.161 54.883 54.840 -0.196 0.000 0.924 353 L CB -0.499 41.531 42.059 -0.048 0.000 1.137 353 L HN 0.268 nan 8.230 nan 0.000 0.457 354 L N -1.892 119.257 121.223 -0.124 0.000 2.431 354 L HA 0.942 5.286 4.340 0.008 0.000 0.266 354 L C -0.581 176.161 176.870 -0.214 0.000 0.978 354 L CA -0.960 53.775 54.840 -0.176 0.000 0.822 354 L CB 1.787 43.796 42.059 -0.083 0.000 1.310 354 L HN -0.135 nan 8.230 nan 0.000 0.409 355 A N 2.769 125.358 122.820 -0.385 0.000 2.280 355 A HA 0.373 4.698 4.320 0.008 0.000 0.320 355 A C 0.596 178.065 177.584 -0.192 0.000 1.366 355 A CA -0.382 51.462 52.037 -0.321 0.000 0.938 355 A CB -0.004 18.638 19.000 -0.596 0.000 1.157 355 A HN 0.948 nan 8.150 nan 0.000 0.536 356 D N 2.682 123.026 120.400 -0.093 0.000 2.127 356 D HA -0.162 4.483 4.640 0.008 0.000 0.206 356 D C 0.843 177.127 176.300 -0.027 0.000 0.989 356 D CA 1.172 55.141 54.000 -0.053 0.000 0.877 356 D CB 0.092 40.888 40.800 -0.006 0.000 1.042 356 D HN 0.655 nan 8.370 nan 0.000 0.455 357 R N 0.992 121.502 120.500 0.017 0.000 4.806 357 R HA 0.222 4.567 4.340 0.008 0.000 0.194 357 R C 1.292 177.635 176.300 0.072 0.000 2.211 357 R CA -0.101 56.028 56.100 0.048 0.000 1.801 357 R CB -0.664 29.669 30.300 0.053 0.000 1.251 357 R HN 0.143 nan 8.270 nan 0.000 0.747 358 G N 1.477 110.312 108.800 0.059 0.000 2.434 358 G HA2 -0.163 3.802 3.960 0.008 0.000 0.150 358 G HA3 -0.163 3.802 3.960 0.008 0.000 0.150 358 G C 0.320 175.346 174.900 0.211 0.000 1.744 358 G CA -0.525 44.676 45.100 0.169 0.000 0.973 358 G HN 0.381 nan 8.290 nan 0.000 0.397 359 L N 0.497 121.855 121.223 0.224 0.000 2.628 359 L HA 0.094 4.439 4.340 0.008 0.000 0.292 359 L C -0.249 176.669 176.870 0.081 0.000 1.250 359 L CA 0.143 55.059 54.840 0.126 0.000 0.892 359 L CB 0.439 42.575 42.059 0.128 0.000 1.138 359 L HN 0.254 nan 8.230 nan 0.000 0.502 360 S N 2.834 118.550 115.700 0.026 0.000 2.566 360 S HA 0.477 4.952 4.470 0.008 0.000 0.324 360 S C -0.253 174.356 174.600 0.015 0.000 1.081 360 S CA -0.808 57.406 58.200 0.023 0.000 1.105 360 S CB 1.625 64.822 63.200 -0.004 0.000 0.981 360 S HN 0.686 nan 8.310 nan 0.000 0.464 361 T N 0.804 115.385 114.554 0.046 0.000 2.870 361 T HA 0.430 4.785 4.350 0.008 0.000 0.277 361 T C -0.869 173.853 174.700 0.036 0.000 1.000 361 T CA -0.807 61.324 62.100 0.051 0.000 0.982 361 T CB 0.787 69.715 68.868 0.100 0.000 1.249 361 T HN 0.450 nan 8.240 nan 0.000 0.589 362 D N 1.238 121.659 120.400 0.034 0.000 2.392 362 D HA 0.306 4.951 4.640 0.008 0.000 0.228 362 D C -1.858 174.459 176.300 0.028 0.000 1.074 362 D CA -2.133 51.879 54.000 0.021 0.000 0.838 362 D CB 1.614 42.420 40.800 0.009 0.000 1.067 362 D HN 0.047 nan 8.370 nan 0.000 0.511 363 P HA -0.076 nan 4.420 nan 0.000 0.229 363 P C -0.051 177.259 177.300 0.016 0.000 1.147 363 P CA 0.809 63.928 63.100 0.033 0.000 0.766 363 P CB 0.060 31.777 31.700 0.029 0.000 0.775 364 T N 3.278 117.834 114.554 0.004 0.000 2.751 364 T HA 0.157 4.512 4.350 0.008 0.000 0.290 364 T C -1.954 172.728 174.700 -0.030 0.000 0.919 364 T CA -0.965 61.128 62.100 -0.012 0.000 1.136 364 T CB -0.039 68.818 68.868 -0.017 0.000 0.875 364 T HN 0.121 nan 8.240 nan 0.000 0.532 365 P HA 0.229 nan 4.420 nan 0.000 0.271 365 P C -0.998 176.247 177.300 -0.092 0.000 1.216 365 P CA -0.657 62.408 63.100 -0.059 0.000 0.776 365 P CB 0.777 32.455 31.700 -0.037 0.000 0.881 366 L N 3.080 124.213 121.223 -0.149 0.000 2.316 366 L HA 0.607 4.951 4.340 0.008 0.000 0.280 366 L C -0.047 176.724 176.870 -0.165 0.000 1.006 366 L CA -0.669 54.064 54.840 -0.178 0.000 0.836 366 L CB 0.661 42.555 42.059 -0.275 0.000 1.221 366 L HN 0.542 nan 8.230 nan 0.000 0.418 367 A N 5.673 128.425 122.820 -0.114 0.000 2.354 367 A HA 0.937 5.262 4.320 0.008 0.000 0.321 367 A C -2.573 174.960 177.584 -0.086 0.000 1.125 367 A CA -1.786 50.198 52.037 -0.088 0.000 0.799 367 A CB 0.525 19.490 19.000 -0.057 0.000 1.293 367 A HN 0.572 nan 8.150 nan 0.000 0.452 368 P HA 0.016 nan 4.420 nan 0.000 0.270 368 P C 1.153 178.417 177.300 -0.060 0.000 1.167 368 P CA 2.533 65.594 63.100 -0.064 0.000 0.759 368 P CB 0.267 31.945 31.700 -0.038 0.000 0.777 369 G N 0.721 109.485 108.800 -0.060 0.000 2.228 369 G HA2 -0.304 3.661 3.960 0.008 0.000 0.270 369 G HA3 -0.304 3.661 3.960 0.008 0.000 0.270 369 G C 0.375 175.243 174.900 -0.053 0.000 0.976 369 G CA 0.926 45.996 45.100 -0.049 0.000 0.636 369 G HN 0.768 nan 8.290 nan 0.000 0.542 370 E N -0.945 119.215 120.200 -0.067 0.000 3.029 370 E HA 0.759 5.113 4.350 0.008 0.000 0.249 370 E C 0.027 176.583 176.600 -0.074 0.000 1.089 370 E CA -0.074 56.287 56.400 -0.065 0.000 1.089 370 E CB 1.590 31.250 29.700 -0.066 0.000 1.428 370 E HN 0.514 nan 8.360 nan 0.000 0.555 371 T N -1.535 112.977 114.554 -0.069 0.000 2.775 371 T HA 0.459 4.814 4.350 0.008 0.000 0.320 371 T C -1.946 172.719 174.700 -0.058 0.000 1.597 371 T CA -0.804 61.256 62.100 -0.066 0.000 1.022 371 T CB 1.496 70.335 68.868 -0.049 0.000 1.485 371 T HN 0.530 nan 8.240 nan 0.000 0.494 372 K N 0.616 120.984 120.400 -0.053 0.000 2.610 372 K HA 0.409 4.734 4.320 0.008 0.000 0.278 372 K C -0.581 176.003 176.600 -0.028 0.000 0.964 372 K CA -0.751 55.511 56.287 -0.041 0.000 0.859 372 K CB 1.717 34.186 32.500 -0.051 0.000 1.434 372 K HN 0.522 nan 8.250 nan 0.000 0.410 373 T N 1.434 115.977 114.554 -0.019 0.000 3.312 373 T HA 0.088 4.443 4.350 0.008 0.000 0.251 373 T C 0.622 175.317 174.700 -0.008 0.000 1.012 373 T CA -0.304 61.790 62.100 -0.011 0.000 0.925 373 T CB -0.844 68.018 68.868 -0.010 0.000 1.049 373 T HN 0.460 nan 8.240 nan 0.000 0.583 374 I N 3.400 123.965 120.570 -0.008 0.000 3.276 374 I HA -0.161 4.013 4.170 0.008 0.000 0.341 374 I C 0.124 176.243 176.117 0.003 0.000 1.151 374 I CA 0.080 61.381 61.300 0.001 0.000 1.496 374 I CB 0.559 38.567 38.000 0.013 0.000 1.264 374 I HN 0.380 nan 8.210 nan 0.000 0.525 375 E N 6.074 126.273 120.200 -0.000 0.000 2.222 375 E HA 0.728 5.083 4.350 0.008 0.000 0.267 375 E C -1.528 175.062 176.600 -0.017 0.000 0.884 375 E CA -0.908 55.482 56.400 -0.016 0.000 0.764 375 E CB 1.821 31.507 29.700 -0.023 0.000 1.169 375 E HN 0.401 nan 8.360 nan 0.000 0.413 376 V N 2.620 122.504 119.914 -0.050 0.000 2.680 376 V HA 0.493 4.618 4.120 0.008 0.000 0.309 376 V C -0.658 175.354 176.094 -0.135 0.000 1.052 376 V CA -0.924 61.332 62.300 -0.074 0.000 0.908 376 V CB 1.976 33.741 31.823 -0.098 0.000 1.001 376 V HN 0.735 nan 8.190 nan 0.000 0.431 377 K N 3.308 123.628 120.400 -0.133 0.000 2.413 377 K HA 0.676 5.000 4.320 0.008 0.000 0.257 377 K C -1.577 174.882 176.600 -0.235 0.000 0.946 377 K CA -0.449 55.733 56.287 -0.175 0.000 0.823 377 K CB 1.934 34.367 32.500 -0.112 0.000 1.109 377 K HN 0.486 nan 8.250 nan 0.000 0.427 378 V N 4.246 123.928 119.914 -0.388 0.000 2.370 378 V HA 0.290 4.415 4.120 0.008 0.000 0.279 378 V C -0.474 175.351 176.094 -0.449 0.000 1.029 378 V CA -0.500 61.479 62.300 -0.535 0.000 0.870 378 V CB 1.041 32.301 31.823 -0.937 0.000 0.984 378 V HN 0.795 nan 8.190 nan 0.000 0.451 379 Q N 3.957 123.630 119.800 -0.212 0.000 2.309 379 Q HA 0.671 5.015 4.340 0.008 0.000 0.273 379 Q C -1.347 174.740 176.000 0.145 0.000 1.040 379 Q CA -0.280 55.482 55.803 -0.067 0.000 0.834 379 Q CB 2.322 31.035 28.738 -0.041 0.000 1.345 379 Q HN 0.867 nan 8.270 nan 0.000 0.414 380 D N 1.175 121.694 120.400 0.198 0.000 3.105 380 D HA 0.196 4.841 4.640 0.008 0.000 0.297 380 D C -0.742 175.719 176.300 0.269 0.000 1.148 380 D CA 0.304 54.454 54.000 0.250 0.000 0.721 380 D CB 0.417 41.418 40.800 0.336 0.000 1.295 380 D HN 0.590 nan 8.370 nan 0.000 0.457 381 A N 0.989 123.940 122.820 0.220 0.000 1.855 381 A HA 0.014 4.339 4.320 0.008 0.000 0.213 381 A C 1.799 179.543 177.584 0.267 0.000 1.195 381 A CA 1.251 53.419 52.037 0.218 0.000 0.610 381 A CB -0.359 18.739 19.000 0.163 0.000 0.837 381 A HN 0.558 nan 8.150 nan 0.000 0.444 382 R N -1.971 118.672 120.500 0.239 0.000 2.438 382 R HA -0.208 4.136 4.340 0.008 0.000 0.227 382 R C 1.375 177.827 176.300 0.253 0.000 1.153 382 R CA 1.129 57.341 56.100 0.186 0.000 1.059 382 R CB -0.333 29.976 30.300 0.015 0.000 0.831 382 R HN 0.782 nan 8.270 nan 0.000 0.487 383 W N -0.024 121.395 121.300 0.197 0.000 3.139 383 W HA 0.004 4.669 4.660 0.008 0.000 0.260 383 W C 1.090 177.678 176.519 0.114 0.000 1.312 383 W CA 0.814 58.281 57.345 0.205 0.000 1.606 383 W CB 0.262 29.859 29.460 0.229 0.000 1.118 383 W HN 0.008 nan 8.180 nan 0.000 0.675 384 D N -1.173 119.326 120.400 0.166 0.000 2.929 384 D HA -0.038 4.607 4.640 0.008 0.000 0.291 384 D C 2.206 178.526 176.300 0.035 0.000 1.086 384 D CA 1.236 55.258 54.000 0.037 0.000 0.971 384 D CB -0.231 40.649 40.800 0.133 0.000 1.275 384 D HN 0.004 nan 8.370 nan 0.000 0.469 385 I N 0.851 121.497 120.570 0.128 0.000 2.087 385 I HA -0.199 3.976 4.170 0.008 0.000 0.240 385 I C 1.467 177.677 176.117 0.156 0.000 1.054 385 I CA 1.172 62.585 61.300 0.190 0.000 1.311 385 I CB -0.451 37.778 38.000 0.380 0.000 1.024 385 I HN 0.036 nan 8.210 nan 0.000 0.402 386 E N 2.077 122.307 120.200 0.051 0.000 2.365 386 E HA 0.032 4.387 4.350 0.008 0.000 0.188 386 E C -0.462 176.071 176.600 -0.112 0.000 1.102 386 E CA -0.081 56.271 56.400 -0.080 0.000 0.927 386 E CB -0.163 29.373 29.700 -0.274 0.000 1.073 386 E HN 0.335 nan 8.360 nan 0.000 0.467 387 R N -0.127 120.305 120.500 -0.114 0.000 2.532 387 R HA -0.185 4.160 4.340 0.008 0.000 0.317 387 R C 0.476 176.595 176.300 -0.302 0.000 1.026 387 R CA 0.303 56.290 56.100 -0.187 0.000 0.846 387 R CB -1.657 28.559 30.300 -0.141 0.000 2.375 387 R HN 0.251 nan 8.270 nan 0.000 0.497 388 L N -0.367 120.556 121.223 -0.500 0.000 3.066 388 L HA 0.044 4.389 4.340 0.008 0.000 0.272 388 L C 1.317 177.641 176.870 -0.910 0.000 1.101 388 L CA 0.189 54.574 54.840 -0.759 0.000 1.022 388 L CB 0.395 41.719 42.059 -1.225 0.000 1.600 388 L HN 0.328 nan 8.230 nan 0.000 0.559 389 S N 0.506 115.699 115.700 -0.846 0.000 2.653 389 S HA -0.098 4.377 4.470 0.008 0.000 0.233 389 S C 0.760 175.211 174.600 -0.248 0.000 0.970 389 S CA 0.661 58.564 58.200 -0.495 0.000 0.947 389 S CB -0.359 62.708 63.200 -0.221 0.000 0.771 389 S HN 0.348 nan 8.310 nan 0.000 0.538 390 D N 1.655 121.850 120.400 -0.343 0.000 2.378 390 D HA 0.023 4.667 4.640 0.008 0.000 0.222 390 D C 1.254 177.417 176.300 -0.229 0.000 0.980 390 D CA 0.332 54.109 54.000 -0.372 0.000 0.907 390 D CB -0.284 40.303 40.800 -0.356 0.000 0.899 390 D HN 0.351 nan 8.370 nan 0.000 0.527 391 L N 0.310 121.474 121.223 -0.098 0.000 2.651 391 L HA -0.126 4.219 4.340 0.008 0.000 0.236 391 L C 2.147 179.114 176.870 0.162 0.000 1.173 391 L CA 0.187 55.045 54.840 0.029 0.000 0.843 391 L CB -0.537 41.501 42.059 -0.035 0.000 0.964 391 L HN 0.106 nan 8.230 nan 0.000 0.454 392 A N -0.025 122.875 122.820 0.133 0.000 1.855 392 A HA -0.182 4.143 4.320 0.008 0.000 0.215 392 A C 1.927 179.753 177.584 0.403 0.000 1.191 392 A CA 1.201 53.403 52.037 0.274 0.000 0.613 392 A CB -0.518 18.657 19.000 0.292 0.000 0.829 392 A HN 0.373 nan 8.150 nan 0.000 0.442 393 Y N 0.419 120.776 120.300 0.095 0.000 2.314 393 Y HA -0.053 4.502 4.550 0.008 0.000 0.259 393 Y C 0.202 176.163 175.900 0.102 0.000 1.052 393 Y CA -0.272 57.879 58.100 0.084 0.000 1.056 393 Y CB -0.972 37.528 38.460 0.067 0.000 1.023 393 Y HN 0.201 nan 8.280 nan 0.000 0.471 394 D N 1.561 122.159 120.400 0.330 0.000 6.321 394 D HA -0.156 4.489 4.640 0.008 0.000 0.124 394 D C 0.781 177.235 176.300 0.256 0.000 1.040 394 D CA 0.973 55.181 54.000 0.347 0.000 0.707 394 D CB 0.095 41.116 40.800 0.368 0.000 1.390 394 D HN 0.365 nan 8.370 nan 0.000 0.789 395 T N 1.648 116.390 114.554 0.313 0.000 2.428 395 T HA -0.239 4.116 4.350 0.008 0.000 0.248 395 T C 0.745 175.409 174.700 -0.059 0.000 1.284 395 T CA 1.111 63.314 62.100 0.172 0.000 1.217 395 T CB -0.150 68.873 68.868 0.259 0.000 0.864 395 T HN 0.507 nan 8.240 nan 0.000 0.402 396 D N 1.472 121.675 120.400 -0.328 0.000 2.349 396 D HA 0.081 4.726 4.640 0.008 0.000 0.266 396 D C 0.990 176.777 176.300 -0.855 0.000 1.293 396 D CA 0.127 53.736 54.000 -0.653 0.000 0.926 396 D CB 0.715 41.095 40.800 -0.699 0.000 1.090 396 D HN 0.213 nan 8.370 nan 0.000 0.502 397 S N 3.185 118.671 115.700 -0.358 0.000 2.493 397 S HA -0.141 4.334 4.470 0.008 0.000 0.243 397 S C 0.926 175.390 174.600 -0.227 0.000 0.991 397 S CA 0.619 58.692 58.200 -0.211 0.000 0.957 397 S CB 0.112 63.293 63.200 -0.032 0.000 0.756 397 S HN 0.549 nan 8.310 nan 0.000 0.521 398 Q N 0.369 120.004 119.800 -0.275 0.000 2.616 398 Q HA 0.187 4.532 4.340 0.008 0.000 0.269 398 Q C 0.065 176.004 176.000 -0.101 0.000 1.148 398 Q CA 0.707 56.423 55.803 -0.143 0.000 1.003 398 Q CB 0.410 29.098 28.738 -0.082 0.000 1.322 398 Q HN 0.519 nan 8.270 nan 0.000 0.518 399 I N -1.794 118.769 120.570 -0.011 0.000 3.294 399 I HA 0.780 4.955 4.170 0.008 0.000 0.311 399 I C -0.559 175.590 176.117 0.053 0.000 1.111 399 I CA -0.564 60.742 61.300 0.009 0.000 0.976 399 I CB 2.360 40.343 38.000 -0.029 0.000 1.260 399 I HN 0.687 nan 8.210 nan 0.000 0.474 400 G N 0.423 109.211 108.800 -0.021 0.000 2.559 400 G HA2 0.663 4.628 3.960 0.008 0.000 0.291 400 G HA3 0.663 4.628 3.960 0.008 0.000 0.291 400 G C -0.954 173.844 174.900 -0.169 0.000 1.424 400 G CA -0.123 44.824 45.100 -0.256 0.000 0.786 400 G HN 1.258 nan 8.290 nan 0.000 0.485 401 G N -1.641 106.979 108.800 -0.300 0.000 2.320 401 G HA2 0.441 4.406 3.960 0.008 0.000 0.274 401 G HA3 0.441 4.406 3.960 0.008 0.000 0.274 401 G C -1.241 173.680 174.900 0.034 0.000 1.324 401 G CA -0.347 44.704 45.100 -0.080 0.000 0.957 401 G HN 0.980 nan 8.290 nan 0.000 0.481 402 L N -0.703 120.550 121.223 0.050 0.000 2.260 402 L HA 0.841 5.186 4.340 0.008 0.000 0.265 402 L C -0.375 176.557 176.870 0.102 0.000 1.015 402 L CA -1.116 53.767 54.840 0.072 0.000 0.826 402 L CB 1.924 44.000 42.059 0.028 0.000 1.373 402 L HN 0.450 nan 8.230 nan 0.000 0.450 403 L N 1.868 123.073 121.223 -0.030 0.000 2.563 403 L HA 0.300 4.645 4.340 0.008 0.000 0.259 403 L C -0.570 176.095 176.870 -0.341 0.000 1.034 403 L CA -0.206 54.516 54.840 -0.198 0.000 0.899 403 L CB 1.676 43.614 42.059 -0.202 0.000 1.159 403 L HN 0.553 nan 8.230 nan 0.000 0.456 404 M N 2.966 122.355 119.600 -0.351 0.000 3.596 404 M HA 0.192 4.677 4.480 0.008 0.000 0.212 404 M C -0.622 175.358 176.300 -0.534 0.000 1.519 404 M CA 0.253 55.308 55.300 -0.408 0.000 1.670 404 M CB -0.905 31.558 32.600 -0.228 0.000 1.113 404 M HN 0.177 nan 8.290 nan 0.000 0.565 405 F N 0.931 120.708 119.950 -0.289 0.000 2.412 405 F HA 0.397 4.929 4.527 0.008 0.000 0.348 405 F C 0.153 175.713 175.800 -0.400 0.000 1.102 405 F CA -0.318 57.549 58.000 -0.221 0.000 1.196 405 F CB 0.414 39.374 39.000 -0.066 0.000 1.144 405 F HN 0.189 nan 8.300 nan 0.000 0.541 406 F N 0.453 120.595 119.950 0.319 0.000 2.497 406 F HA 0.426 4.958 4.527 0.008 0.000 0.331 406 F C 0.568 176.421 175.800 0.089 0.000 1.060 406 F CA -0.909 57.184 58.000 0.155 0.000 0.989 406 F CB 1.244 40.301 39.000 0.095 0.000 1.245 406 F HN 0.285 nan 8.300 nan 0.000 0.486 407 S N 1.249 117.119 115.700 0.283 0.000 2.592 407 S HA 0.231 4.706 4.470 0.008 0.000 0.271 407 S C -1.674 172.988 174.600 0.103 0.000 1.326 407 S CA -1.215 57.070 58.200 0.142 0.000 1.024 407 S CB 0.970 64.239 63.200 0.114 0.000 0.921 407 S HN 0.344 nan 8.310 nan 0.000 0.527 408 P HA -0.113 nan 4.420 nan 0.000 0.217 408 P C 1.424 178.732 177.300 0.012 0.000 1.148 408 P CA 1.096 64.210 63.100 0.023 0.000 0.834 408 P CB 0.087 31.791 31.700 0.007 0.000 0.783 409 S N -2.002 113.710 115.700 0.021 0.000 2.341 409 S HA 0.226 4.700 4.470 0.008 0.000 0.216 409 S C 1.079 175.676 174.600 -0.006 0.000 1.034 409 S CA 1.134 59.336 58.200 0.004 0.000 0.964 409 S CB -0.583 62.627 63.200 0.015 0.000 0.882 409 S HN 0.238 nan 8.310 nan 0.000 0.469 410 G N 1.123 109.954 108.800 0.052 0.000 2.423 410 G HA2 0.114 4.079 3.960 0.008 0.000 0.234 410 G HA3 0.114 4.079 3.960 0.008 0.000 0.234 410 G C -0.991 174.026 174.900 0.196 0.000 2.480 410 G CA -0.748 44.392 45.100 0.068 0.000 0.953 410 G HN 0.360 nan 8.290 nan 0.000 0.575 411 K N 1.181 121.750 120.400 0.281 0.000 2.895 411 K HA 0.251 4.576 4.320 0.008 0.000 0.191 411 K C 0.479 177.193 176.600 0.191 0.000 1.117 411 K CA -1.031 55.386 56.287 0.217 0.000 0.988 411 K CB 1.217 33.790 32.500 0.121 0.000 1.181 411 K HN 0.537 nan 8.250 nan 0.000 0.598 412 R N 1.226 121.827 120.500 0.169 0.000 2.633 412 R HA -0.055 4.290 4.340 0.008 0.000 0.357 412 R C -0.767 175.487 176.300 -0.077 0.000 0.923 412 R CA 0.006 55.992 56.100 -0.191 0.000 1.046 412 R CB -0.416 29.390 30.300 -0.824 0.000 0.924 412 R HN 0.432 nan 8.270 nan 0.000 0.413 413 Y N 2.754 122.991 120.300 -0.105 0.000 2.359 413 Y HA 0.393 4.947 4.550 0.008 0.000 0.334 413 Y C -0.393 175.448 175.900 -0.098 0.000 1.058 413 Y CA -0.613 57.444 58.100 -0.072 0.000 1.244 413 Y CB 0.800 39.248 38.460 -0.019 0.000 1.187 413 Y HN 0.823 nan 8.280 nan 0.000 0.510 414 A N 5.533 128.371 122.820 0.030 0.000 2.318 414 A HA 0.516 4.840 4.320 0.008 0.000 0.317 414 A C -0.489 177.119 177.584 0.040 0.000 1.159 414 A CA -0.538 51.483 52.037 -0.026 0.000 0.799 414 A CB 1.357 20.210 19.000 -0.246 0.000 1.194 414 A HN 0.708 nan 8.150 nan 0.000 0.479 415 T N 0.920 115.540 114.554 0.111 0.000 2.950 415 T HA 0.593 4.948 4.350 0.008 0.000 0.288 415 T C 0.189 174.939 174.700 0.084 0.000 1.035 415 T CA -0.282 61.895 62.100 0.127 0.000 1.028 415 T CB 0.847 69.829 68.868 0.189 0.000 1.109 415 T HN 0.835 nan 8.240 nan 0.000 0.514 416 E N 2.500 122.781 120.200 0.135 0.000 2.664 416 E HA 0.665 5.020 4.350 0.008 0.000 0.245 416 E C 0.476 177.192 176.600 0.194 0.000 1.016 416 E CA -0.840 55.675 56.400 0.191 0.000 0.963 416 E CB 1.142 31.051 29.700 0.348 0.000 1.360 416 E HN 0.674 nan 8.360 nan 0.000 0.472 417 I N -4.224 116.481 120.570 0.224 0.000 3.092 417 I HA 0.617 4.792 4.170 0.008 0.000 0.202 417 I C 0.167 176.474 176.117 0.317 0.000 0.453 417 I CA -0.609 60.808 61.300 0.195 0.000 3.162 417 I CB 0.233 38.301 38.000 0.113 0.000 1.497 417 I HN 0.723 nan 8.210 nan 0.000 0.536 418 G N 0.607 109.572 108.800 0.275 0.000 3.269 418 G HA2 0.416 4.381 3.960 0.008 0.000 0.668 418 G HA3 0.416 4.381 3.960 0.008 0.000 0.668 418 G C -0.435 174.603 174.900 0.230 0.000 1.100 418 G CA -0.342 45.032 45.100 0.456 0.000 0.940 418 G HN 1.474 nan 8.290 nan 0.000 0.438 419 G N 1.911 110.794 108.800 0.138 0.000 2.667 419 G HA2 0.765 4.730 3.960 0.008 0.000 0.294 419 G HA3 0.765 4.730 3.960 0.008 0.000 0.294 419 G C -3.336 171.581 174.900 0.028 0.000 1.467 419 G CA -0.901 44.242 45.100 0.070 0.000 0.852 419 G HN 0.369 nan 8.290 nan 0.000 0.521 420 P HA 0.267 nan 4.420 nan 0.000 0.263 420 P C 0.190 177.497 177.300 0.011 0.000 1.601 420 P CA -0.230 62.868 63.100 -0.004 0.000 1.161 420 P CB 0.645 32.345 31.700 0.000 0.000 1.730 421 V N 4.775 124.692 119.914 0.005 0.000 2.686 421 V HA 0.149 4.274 4.120 0.008 0.000 0.295 421 V C 0.749 176.959 176.094 0.194 0.000 1.055 421 V CA -0.114 62.222 62.300 0.059 0.000 1.050 421 V CB 0.577 32.382 31.823 -0.029 0.000 0.984 421 V HN 0.243 nan 8.190 nan 0.000 0.482 422 I N 6.611 127.305 120.570 0.206 0.000 2.441 422 I HA 0.538 4.713 4.170 0.008 0.000 0.295 422 I C -2.221 173.880 176.117 -0.025 0.000 0.994 422 I CA -2.108 59.270 61.300 0.130 0.000 1.144 422 I CB 1.974 39.988 38.000 0.025 0.000 1.314 422 I HN 0.496 nan 8.210 nan 0.000 0.445 423 P HA 0.481 nan 4.420 nan 0.000 0.285 423 P C -1.464 175.329 177.300 -0.844 0.000 1.280 423 P CA -0.947 61.552 63.100 -1.002 0.000 0.862 423 P CB 1.814 32.719 31.700 -1.324 0.000 1.153 424 K N 1.099 120.963 120.400 -0.894 0.000 2.565 424 K HA 0.419 4.744 4.320 0.008 0.000 0.249 424 K C -0.303 175.908 176.600 -0.648 0.000 0.958 424 K CA -0.428 55.431 56.287 -0.714 0.000 0.806 424 K CB 1.209 33.530 32.500 -0.297 0.000 1.194 424 K HN 0.309 nan 8.250 nan 0.000 0.434 425 F N 0.592 120.495 119.950 -0.078 0.000 2.173 425 F HA 0.258 4.790 4.527 0.008 0.000 0.280 425 F C 1.248 177.036 175.800 -0.020 0.000 1.175 425 F CA -1.072 56.902 58.000 -0.044 0.000 1.166 425 F CB -0.043 38.940 39.000 -0.028 0.000 1.589 425 F HN 0.039 nan 8.300 nan 0.000 0.513 426 V N 0.000 120.044 119.914 0.217 0.000 2.409 426 V HA 0.000 4.125 4.120 0.008 0.000 0.244 426 V CA 0.000 62.371 62.300 0.118 0.000 1.235 426 V CB 0.000 31.880 31.823 0.095 0.000 1.184 426 V HN 0.000 nan 8.190 nan 0.000 0.556