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 1ewt_1_B DATA FIRST_RESID 35 DATA SEQUENCE QRSVARMDGD VIIGALFSVH HQPPAEKVPE RKcGEIREQY GIQRVEAMFH DATA SEQUENCE TLDKINADPV LLPNITLGSE IRDScWHSSV ALEQSIEFIR DSLISIRXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXK PIAGVIGPGS SSVAIQVQNL LQLFDIPQIA DATA SEQUENCE YSATSIDLSD KTLYKYFLRV VPSDTLQARA MLDIVKRYNW TYVSAVHTEG DATA SEQUENCE NYGESGMDAF KELAAQEGLC IAHSDKIYSN AGEKSFDRLL RKLRERLPKA DATA SEQUENCE RVVVCFCEGM TVRGLLSAMR RLGVVGEFSL IGSDGWADRD EVIEGYEVEA DATA SEQUENCE NGGITIKLQS PEVRSFDDYF LKLRLDTNTR NPWFPEFWQH RFQcRLPGHL DATA SEQUENCE LENPNFKKVc TGNESLEENY VQDSKMGFVI NAIYAMAHGL QNMHHALcPG DATA SEQUENCE HVGLcDAMKP IDGRKLLDFL IKSSFVGVSG EEVWFDEKGD APGRYDIMNL DATA SEQUENCE QYTEANRYDY VHVGTWHEGV LNIDDYKI 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 35 Q HA 0.000 nan 4.340 nan 0.000 0.214 35 Q C 0.000 176.016 176.000 0.027 0.000 1.003 35 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 35 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 36 R N 2.761 123.282 120.500 0.035 0.000 2.340 36 R HA 0.360 4.702 4.340 0.003 0.000 0.300 36 R C -0.141 176.213 176.300 0.090 0.000 1.069 36 R CA 0.308 56.454 56.100 0.076 0.000 0.984 36 R CB 0.761 31.110 30.300 0.082 0.000 1.003 36 R HN 0.218 nan 8.270 nan 0.000 0.459 37 S N 1.900 117.671 115.700 0.119 0.000 2.550 37 S HA 0.130 4.602 4.470 0.003 0.000 0.285 37 S C -0.090 174.521 174.600 0.017 0.000 1.326 37 S CA -0.711 57.483 58.200 -0.010 0.000 1.037 37 S CB 0.994 64.083 63.200 -0.185 0.000 0.838 37 S HN 0.386 nan 8.310 nan 0.000 0.519 38 V N 0.680 120.501 119.914 -0.155 0.000 2.808 38 V HA 0.677 4.799 4.120 0.003 0.000 0.308 38 V C -0.061 175.946 176.094 -0.146 0.000 1.099 38 V CA -0.880 61.388 62.300 -0.054 0.000 0.920 38 V CB 1.794 33.619 31.823 0.004 0.000 1.014 38 V HN 1.193 nan 8.190 nan 0.000 0.425 39 A N 5.032 127.845 122.820 -0.013 0.000 2.276 39 A HA 0.822 5.144 4.320 0.003 0.000 0.300 39 A C -0.021 177.708 177.584 0.242 0.000 1.235 39 A CA -0.405 51.715 52.037 0.140 0.000 0.867 39 A CB 0.380 19.573 19.000 0.322 0.000 1.137 39 A HN 0.766 nan 8.150 nan 0.000 0.527 40 R N 2.116 122.775 120.500 0.265 0.000 2.532 40 R HA 0.508 4.850 4.340 0.003 0.000 0.297 40 R C -1.258 175.181 176.300 0.231 0.000 0.984 40 R CA -0.352 55.875 56.100 0.212 0.000 0.884 40 R CB 2.090 32.450 30.300 0.100 0.000 1.182 40 R HN 0.886 nan 8.270 nan 0.000 0.442 41 M N 2.570 122.327 119.600 0.261 0.000 2.197 41 M HA 0.292 4.774 4.480 0.003 0.000 0.301 41 M C -1.363 175.000 176.300 0.105 0.000 0.987 41 M CA -0.646 54.758 55.300 0.174 0.000 0.921 41 M CB 1.938 34.709 32.600 0.285 0.000 1.569 41 M HN 0.427 nan 8.290 nan 0.000 0.431 42 D N 2.999 123.430 120.400 0.053 0.000 2.341 42 D HA 0.756 5.397 4.640 0.003 0.000 0.245 42 D C -0.081 176.233 176.300 0.023 0.000 1.106 42 D CA 0.655 54.676 54.000 0.034 0.000 0.905 42 D CB 1.329 42.139 40.800 0.017 0.000 1.202 42 D HN 0.832 nan 8.370 nan 0.000 0.426 43 G N 1.217 110.026 108.800 0.015 0.000 2.664 43 G HA2 0.127 4.089 3.960 0.003 0.000 0.303 43 G HA3 0.127 4.089 3.960 0.003 0.000 0.303 43 G C -0.266 174.632 174.900 -0.004 0.000 1.243 43 G CA -0.377 44.724 45.100 0.001 0.000 0.826 43 G HN 0.457 nan 8.290 nan 0.000 0.498 44 D N -1.119 119.273 120.400 -0.013 0.000 2.323 44 D HA 0.138 4.779 4.640 0.003 0.000 0.218 44 D C 0.542 176.835 176.300 -0.012 0.000 0.973 44 D CA 0.986 54.978 54.000 -0.012 0.000 0.890 44 D CB 1.239 42.028 40.800 -0.017 0.000 1.011 44 D HN 0.085 nan 8.370 nan 0.000 0.499 45 V N 2.791 122.694 119.914 -0.020 0.000 2.444 45 V HA 0.239 4.361 4.120 0.003 0.000 0.294 45 V C -0.327 175.755 176.094 -0.021 0.000 1.022 45 V CA -0.728 61.559 62.300 -0.022 0.000 0.850 45 V CB 2.567 34.370 31.823 -0.034 0.000 0.992 45 V HN -0.031 nan 8.190 nan 0.000 0.426 46 I N 5.807 126.370 120.570 -0.012 0.000 2.297 46 I HA 0.383 4.554 4.170 0.003 0.000 0.291 46 I C 0.208 176.308 176.117 -0.028 0.000 1.033 46 I CA -0.414 60.884 61.300 -0.003 0.000 1.253 46 I CB 1.189 39.203 38.000 0.022 0.000 1.396 46 I HN 0.477 nan 8.210 nan 0.000 0.476 47 I N 5.780 126.325 120.570 -0.041 0.000 2.452 47 I HA 0.230 4.402 4.170 0.003 0.000 0.287 47 I C 1.099 177.158 176.117 -0.095 0.000 1.079 47 I CA -0.003 61.248 61.300 -0.081 0.000 1.387 47 I CB 0.791 38.743 38.000 -0.079 0.000 1.404 47 I HN 0.593 nan 8.210 nan 0.000 0.522 48 G N 4.685 113.367 108.800 -0.197 0.000 2.400 48 G HA2 0.722 4.683 3.960 0.003 0.000 0.301 48 G HA3 0.722 4.683 3.960 0.003 0.000 0.301 48 G C -0.853 173.843 174.900 -0.340 0.000 1.154 48 G CA -0.362 44.577 45.100 -0.269 0.000 0.852 48 G HN 0.782 nan 8.290 nan 0.000 0.511 49 A N 1.326 124.024 122.820 -0.204 0.000 2.475 49 A HA 0.753 5.074 4.320 0.003 0.000 0.301 49 A C -0.950 176.470 177.584 -0.273 0.000 1.059 49 A CA -0.606 51.203 52.037 -0.381 0.000 0.710 49 A CB 1.441 20.073 19.000 -0.613 0.000 1.288 49 A HN 0.659 nan 8.150 nan 0.000 0.408 50 L N 2.166 123.164 121.223 -0.374 0.000 2.318 50 L HA 0.550 4.892 4.340 0.003 0.000 0.277 50 L C -1.533 175.245 176.870 -0.153 0.000 1.008 50 L CA -0.222 54.529 54.840 -0.148 0.000 0.846 50 L CB 0.883 42.934 42.059 -0.014 0.000 1.220 50 L HN 0.599 nan 8.230 nan 0.000 0.423 51 F N 0.586 120.606 119.950 0.116 0.000 2.508 51 F HA 0.243 4.772 4.527 0.002 0.000 0.325 51 F C 0.800 176.654 175.800 0.090 0.000 1.090 51 F CA -1.311 56.763 58.000 0.122 0.000 0.945 51 F CB 2.164 41.206 39.000 0.070 0.000 1.156 51 F HN 0.244 nan 8.300 nan 0.000 0.463 52 S N 2.395 118.350 115.700 0.425 0.000 3.455 52 S HA 0.172 4.644 4.470 0.003 0.000 0.288 52 S C 0.919 175.572 174.600 0.087 0.000 1.231 52 S CA -0.372 58.022 58.200 0.324 0.000 1.031 52 S CB -0.454 63.109 63.200 0.606 0.000 1.570 52 S HN 0.454 nan 8.310 nan 0.000 0.519 53 V N 3.993 123.877 119.914 -0.051 0.000 2.453 53 V HA 0.009 4.131 4.120 0.003 0.000 0.247 53 V C 0.835 176.703 176.094 -0.376 0.000 1.048 53 V CA 1.449 63.560 62.300 -0.316 0.000 1.049 53 V CB -0.717 30.662 31.823 -0.740 0.000 0.672 53 V HN 0.768 nan 8.190 nan 0.000 0.457 54 H N -2.042 116.904 119.070 -0.206 0.000 2.615 54 H HA 0.529 5.086 4.556 0.003 0.000 0.346 54 H C 0.139 175.399 175.328 -0.113 0.000 1.200 54 H CA -0.903 55.056 56.048 -0.147 0.000 1.264 54 H CB 0.484 30.211 29.762 -0.060 0.000 1.699 54 H HN 0.147 nan 8.280 nan 0.000 0.567 55 H N 0.479 119.577 119.070 0.047 0.000 2.660 55 H HA 0.033 4.591 4.556 0.003 0.000 0.374 55 H C 0.163 175.523 175.328 0.052 0.000 1.291 55 H CA -0.204 55.835 56.048 -0.015 0.000 1.437 55 H CB 0.792 30.508 29.762 -0.077 0.000 1.509 55 H HN 0.665 nan 8.280 nan 0.000 0.614 56 Q N 1.236 121.148 119.800 0.186 0.000 2.394 56 Q HA 0.297 4.639 4.340 0.003 0.000 0.248 56 Q C -2.613 173.423 176.000 0.060 0.000 0.992 56 Q CA -1.783 54.087 55.803 0.111 0.000 0.888 56 Q CB 0.017 28.748 28.738 -0.012 0.000 1.257 56 Q HN 0.200 nan 8.270 nan 0.000 0.462 57 P HA 0.115 nan 4.420 nan 0.000 0.267 57 P C -2.370 174.942 177.300 0.020 0.000 1.205 57 P CA -0.705 62.439 63.100 0.073 0.000 0.765 57 P CB 0.002 31.782 31.700 0.133 0.000 0.828 58 P HA -0.130 nan 4.420 nan 0.000 0.267 58 P C 0.837 178.136 177.300 -0.002 0.000 1.195 58 P CA 0.358 63.451 63.100 -0.012 0.000 0.773 58 P CB 0.355 32.051 31.700 -0.006 0.000 0.837 59 A N 3.359 126.169 122.820 -0.016 0.000 1.906 59 A HA -0.284 4.038 4.320 0.003 0.000 0.222 59 A C 1.737 179.332 177.584 0.018 0.000 1.282 59 A CA 2.406 54.440 52.037 -0.004 0.000 0.675 59 A CB -1.200 17.792 19.000 -0.014 0.000 0.838 59 A HN 0.723 nan 8.150 nan 0.000 0.469 60 E N -1.175 119.033 120.200 0.014 0.000 2.489 60 E HA -0.025 4.327 4.350 0.003 0.000 0.193 60 E C 0.734 177.350 176.600 0.026 0.000 1.057 60 E CA 0.587 56.998 56.400 0.019 0.000 0.866 60 E CB -0.030 29.676 29.700 0.010 0.000 0.916 60 E HN 0.507 nan 8.360 nan 0.000 0.500 61 K N 0.860 121.280 120.400 0.034 0.000 2.358 61 K HA 0.179 4.500 4.320 0.003 0.000 0.200 61 K C 1.873 178.508 176.600 0.058 0.000 1.030 61 K CA 0.086 56.397 56.287 0.039 0.000 1.097 61 K CB 0.499 33.020 32.500 0.035 0.000 0.862 61 K HN -0.010 nan 8.250 nan 0.000 0.534 62 V N 2.204 122.167 119.914 0.082 0.000 2.317 62 V HA -0.232 3.889 4.120 0.003 0.000 0.251 62 V C -0.769 175.364 176.094 0.064 0.000 1.065 62 V CA 2.005 64.378 62.300 0.121 0.000 1.049 62 V CB -1.405 30.526 31.823 0.180 0.000 0.651 62 V HN 0.155 nan 8.190 nan 0.000 0.450 63 P HA -0.205 nan 4.420 nan 0.000 0.213 63 P C 1.618 178.929 177.300 0.018 0.000 1.170 63 P CA 1.911 65.024 63.100 0.023 0.000 0.902 63 P CB -0.192 31.520 31.700 0.020 0.000 0.789 64 E N -0.812 119.402 120.200 0.023 0.000 2.418 64 E HA -0.046 4.306 4.350 0.003 0.000 0.197 64 E C 0.281 176.894 176.600 0.022 0.000 1.026 64 E CA 0.084 56.496 56.400 0.019 0.000 0.862 64 E CB -0.450 29.262 29.700 0.019 0.000 0.799 64 E HN 0.074 nan 8.360 nan 0.000 0.518 65 R N 0.632 121.152 120.500 0.034 0.000 3.532 65 R HA -0.106 4.236 4.340 0.003 0.000 0.284 65 R C -0.491 175.835 176.300 0.043 0.000 1.140 65 R CA 0.543 56.669 56.100 0.043 0.000 0.768 65 R CB -1.318 28.994 30.300 0.020 0.000 1.252 65 R HN 0.082 nan 8.270 nan 0.000 0.454 66 K N 1.630 122.056 120.400 0.042 0.000 2.267 66 K HA 0.187 4.509 4.320 0.003 0.000 0.282 66 K C 0.080 176.706 176.600 0.043 0.000 1.078 66 K CA -0.198 56.109 56.287 0.032 0.000 0.903 66 K CB 0.513 33.030 32.500 0.028 0.000 1.111 66 K HN 0.204 nan 8.250 nan 0.000 0.475 67 c N 2.637 121.255 118.600 0.029 0.000 2.580 67 c HA 0.454 5.026 4.570 0.003 0.000 0.371 67 c C 1.681 175.818 174.090 0.079 0.000 1.308 67 c CA -0.781 55.584 56.329 0.061 0.000 2.428 67 c CB 0.492 43.033 42.510 0.051 0.000 2.529 67 c HN 0.946 nan 8.230 nan 0.000 0.657 68 G N -0.115 108.762 108.800 0.129 0.000 2.783 68 G HA2 0.308 4.270 3.960 0.003 0.000 0.182 68 G HA3 0.308 4.270 3.960 0.003 0.000 0.182 68 G C -0.336 174.685 174.900 0.201 0.000 1.516 68 G CA -0.265 44.914 45.100 0.132 0.000 1.079 68 G HN 0.838 nan 8.290 nan 0.000 0.573 69 E N -0.814 119.476 120.200 0.150 0.000 2.404 69 E HA 0.168 4.520 4.350 0.003 0.000 0.261 69 E C 0.166 176.720 176.600 -0.077 0.000 1.074 69 E CA -0.277 56.156 56.400 0.055 0.000 0.917 69 E CB 0.881 30.599 29.700 0.030 0.000 0.965 69 E HN 0.234 nan 8.360 nan 0.000 0.433 70 I N 2.187 122.558 120.570 -0.331 0.000 3.060 70 I HA 0.053 4.225 4.170 0.003 0.000 0.285 70 I C 0.048 175.916 176.117 -0.414 0.000 1.190 70 I CA 0.291 61.251 61.300 -0.567 0.000 1.363 70 I CB 0.359 38.082 38.000 -0.461 0.000 1.396 70 I HN 0.485 nan 8.210 nan 0.000 0.607 71 R N 4.374 124.627 120.500 -0.413 0.000 2.621 71 R HA 0.211 4.552 4.340 0.003 0.000 0.292 71 R C 0.029 176.204 176.300 -0.209 0.000 0.969 71 R CA -0.575 55.338 56.100 -0.311 0.000 0.887 71 R CB 2.063 32.098 30.300 -0.442 0.000 1.180 71 R HN 0.648 nan 8.270 nan 0.000 0.450 72 E N 1.671 121.812 120.200 -0.098 0.000 2.079 72 E HA -0.118 4.233 4.350 0.003 0.000 0.191 72 E C 0.723 177.213 176.600 -0.183 0.000 0.961 72 E CA 0.813 57.135 56.400 -0.130 0.000 0.823 72 E CB 0.432 30.188 29.700 0.094 0.000 0.789 72 E HN 0.474 nan 8.360 nan 0.000 0.459 73 Q N 0.041 119.773 119.800 -0.113 0.000 1.942 73 Q HA -0.140 4.201 4.340 0.003 0.000 0.203 73 Q C 1.596 177.412 176.000 -0.307 0.000 0.987 73 Q CA 1.843 57.523 55.803 -0.205 0.000 0.844 73 Q CB -0.472 28.192 28.738 -0.124 0.000 0.911 73 Q HN 0.365 nan 8.270 nan 0.000 0.423 74 Y N -0.435 119.720 120.300 -0.242 0.000 2.619 74 Y HA 0.130 4.682 4.550 0.002 0.000 0.308 74 Y C 1.306 177.084 175.900 -0.203 0.000 1.192 74 Y CA 0.609 58.593 58.100 -0.194 0.000 1.319 74 Y CB -0.083 38.274 38.460 -0.172 0.000 1.030 74 Y HN 0.194 nan 8.280 nan 0.000 0.517 75 G N -1.216 107.479 108.800 -0.175 0.000 2.691 75 G HA2 0.051 4.012 3.960 0.003 0.000 0.169 75 G HA3 0.051 4.012 3.960 0.003 0.000 0.169 75 G C 1.048 175.795 174.900 -0.255 0.000 1.638 75 G CA -0.007 44.968 45.100 -0.207 0.000 0.822 75 G HN -0.034 nan 8.290 nan 0.000 0.768 76 I N 1.876 122.277 120.570 -0.280 0.000 2.236 76 I HA -0.216 3.955 4.170 0.003 0.000 0.249 76 I C 2.787 178.830 176.117 -0.123 0.000 1.102 76 I CA 1.475 62.641 61.300 -0.223 0.000 1.365 76 I CB -1.161 36.435 38.000 -0.673 0.000 1.051 76 I HN 0.405 nan 8.210 nan 0.000 0.420 77 Q N 0.247 119.859 119.800 -0.313 0.000 1.993 77 Q HA -0.190 4.151 4.340 0.003 0.000 0.202 77 Q C 2.423 178.277 176.000 -0.243 0.000 0.984 77 Q CA 1.429 57.032 55.803 -0.334 0.000 0.837 77 Q CB -0.241 28.214 28.738 -0.472 0.000 0.902 77 Q HN 0.504 nan 8.270 nan 0.000 0.423 78 R N 0.128 120.332 120.500 -0.492 0.000 2.091 78 R HA -0.138 4.204 4.340 0.003 0.000 0.238 78 R C 2.423 178.414 176.300 -0.516 0.000 1.136 78 R CA 1.367 57.002 56.100 -0.775 0.000 0.959 78 R CB -0.596 28.854 30.300 -1.417 0.000 0.856 78 R HN 0.091 nan 8.270 nan 0.000 0.437 79 V N 1.575 121.352 119.914 -0.229 0.000 2.231 79 V HA -0.277 3.844 4.120 0.003 0.000 0.248 79 V C 2.269 178.480 176.094 0.195 0.000 1.054 79 V CA 1.925 64.319 62.300 0.156 0.000 1.015 79 V CB -0.420 31.582 31.823 0.299 0.000 0.638 79 V HN 0.317 nan 8.190 nan 0.000 0.444 80 E N -0.061 120.372 120.200 0.387 0.000 2.153 80 E HA -0.181 4.171 4.350 0.003 0.000 0.194 80 E C 2.307 179.327 176.600 0.701 0.000 0.988 80 E CA 1.409 58.234 56.400 0.709 0.000 0.811 80 E CB -0.544 29.655 29.700 0.832 0.000 0.746 80 E HN 0.604 nan 8.360 nan 0.000 0.466 81 A N 1.306 124.379 122.820 0.421 0.000 1.877 81 A HA -0.202 4.119 4.320 0.003 0.000 0.216 81 A C 2.278 180.002 177.584 0.234 0.000 1.186 81 A CA 1.967 54.156 52.037 0.252 0.000 0.620 81 A CB -0.556 18.287 19.000 -0.260 0.000 0.822 81 A HN 0.302 nan 8.150 nan 0.000 0.443 82 M N -1.518 118.191 119.600 0.182 0.000 2.086 82 M HA -0.078 4.403 4.480 0.003 0.000 0.261 82 M C 1.958 178.351 176.300 0.154 0.000 1.067 82 M CA 1.861 57.251 55.300 0.150 0.000 1.116 82 M CB -0.366 32.345 32.600 0.185 0.000 1.348 82 M HN 0.416 nan 8.290 nan 0.000 0.407 83 F N -0.654 119.424 119.950 0.213 0.000 2.069 83 F HA -0.323 4.206 4.527 0.003 0.000 0.298 83 F C 2.588 178.400 175.800 0.020 0.000 1.113 83 F CA 1.579 59.665 58.000 0.143 0.000 1.214 83 F CB -0.641 38.500 39.000 0.236 0.000 0.978 83 F HN 0.383 nan 8.300 nan 0.000 0.474 84 H N 0.149 119.269 119.070 0.083 0.000 2.253 84 H HA -0.168 4.390 4.556 0.003 0.000 0.296 84 H C 2.170 177.421 175.328 -0.128 0.000 1.074 84 H CA 2.596 58.461 56.048 -0.306 0.000 1.263 84 H CB -0.802 28.720 29.762 -0.401 0.000 1.363 84 H HN 0.038 nan 8.280 nan 0.000 0.489 85 T N 1.300 115.761 114.554 -0.155 0.000 2.597 85 T HA -0.225 4.127 4.350 0.003 0.000 0.267 85 T C 2.333 176.843 174.700 -0.317 0.000 1.053 85 T CA 1.867 63.799 62.100 -0.279 0.000 1.165 85 T CB -0.701 68.073 68.868 -0.157 0.000 0.863 85 T HN 0.256 nan 8.240 nan 0.000 0.427 86 L N 0.794 121.910 121.223 -0.178 0.000 2.189 86 L HA -0.184 4.157 4.340 0.003 0.000 0.214 86 L C 2.471 179.252 176.870 -0.148 0.000 1.097 86 L CA 1.132 55.883 54.840 -0.148 0.000 0.764 86 L CB -0.539 41.510 42.059 -0.016 0.000 0.900 86 L HN 0.251 nan 8.230 nan 0.000 0.436 87 D N -0.080 120.219 120.400 -0.169 0.000 2.103 87 D HA -0.140 4.501 4.640 0.003 0.000 0.199 87 D C 2.174 178.363 176.300 -0.184 0.000 0.978 87 D CA 1.041 54.946 54.000 -0.159 0.000 0.829 87 D CB 0.046 40.745 40.800 -0.167 0.000 0.981 87 D HN 0.248 nan 8.370 nan 0.000 0.464 88 K N 0.344 120.578 120.400 -0.275 0.000 2.209 88 K HA -0.046 4.275 4.320 0.003 0.000 0.204 88 K C 2.178 178.705 176.600 -0.122 0.000 1.048 88 K CA 0.490 56.665 56.287 -0.186 0.000 0.940 88 K CB 0.064 32.445 32.500 -0.198 0.000 0.729 88 K HN 0.214 nan 8.250 nan 0.000 0.451 89 I N 1.407 121.867 120.570 -0.183 0.000 2.617 89 I HA -0.194 3.978 4.170 0.003 0.000 0.256 89 I C 1.218 177.264 176.117 -0.119 0.000 1.167 89 I CA 0.716 61.917 61.300 -0.165 0.000 1.469 89 I CB -0.121 37.705 38.000 -0.291 0.000 1.098 89 I HN 0.142 nan 8.210 nan 0.000 0.436 90 N N 0.966 119.600 118.700 -0.110 0.000 2.461 90 N HA 0.057 4.799 4.740 0.003 0.000 0.188 90 N C 1.361 176.835 175.510 -0.060 0.000 1.134 90 N CA 0.764 53.766 53.050 -0.080 0.000 0.878 90 N CB 0.510 38.957 38.487 -0.068 0.000 0.972 90 N HN 0.305 nan 8.380 nan 0.000 0.456 91 A N -0.330 122.455 122.820 -0.059 0.000 2.167 91 A HA 0.035 4.357 4.320 0.003 0.000 0.208 91 A C 0.659 178.228 177.584 -0.024 0.000 1.198 91 A CA -0.145 51.870 52.037 -0.037 0.000 0.863 91 A CB 0.331 19.309 19.000 -0.036 0.000 0.904 91 A HN -0.004 nan 8.150 nan 0.000 0.484 92 D N 1.161 121.546 120.400 -0.026 0.000 2.401 92 D HA 0.136 4.777 4.640 0.003 0.000 0.254 92 D C -1.401 174.890 176.300 -0.014 0.000 1.192 92 D CA -1.507 52.488 54.000 -0.008 0.000 0.885 92 D CB 1.395 42.197 40.800 0.003 0.000 1.147 92 D HN 0.112 nan 8.370 nan 0.000 0.478 93 P HA -0.095 nan 4.420 nan 0.000 0.221 93 P C 1.253 178.554 177.300 0.003 0.000 1.150 93 P CA 0.458 63.557 63.100 -0.001 0.000 0.800 93 P CB 0.562 32.267 31.700 0.008 0.000 0.787 94 V N -0.721 119.199 119.914 0.010 0.000 2.672 94 V HA 0.063 4.185 4.120 0.003 0.000 0.242 94 V C 1.566 177.664 176.094 0.007 0.000 1.059 94 V CA 0.177 62.492 62.300 0.025 0.000 1.081 94 V CB -0.433 31.416 31.823 0.045 0.000 0.752 94 V HN 0.002 nan 8.190 nan 0.000 0.472 95 L N 2.436 123.644 121.223 -0.025 0.000 2.325 95 L HA 0.322 4.663 4.340 0.003 0.000 0.284 95 L C -0.387 176.412 176.870 -0.119 0.000 1.089 95 L CA -0.058 54.727 54.840 -0.090 0.000 0.836 95 L CB 0.224 42.212 42.059 -0.119 0.000 1.184 95 L HN 0.293 nan 8.230 nan 0.000 0.444 96 L N 6.444 127.570 121.223 -0.160 0.000 3.709 96 L HA -0.247 4.095 4.340 0.003 0.000 0.626 96 L C -1.723 175.065 176.870 -0.136 0.000 1.119 96 L CA -0.617 54.108 54.840 -0.191 0.000 0.996 96 L CB -0.794 41.153 42.059 -0.187 0.000 1.327 96 L HN 0.569 nan 8.230 nan 0.000 0.808 97 P HA -0.127 nan 4.420 nan 0.000 0.213 97 P C 0.543 177.807 177.300 -0.061 0.000 1.170 97 P CA 1.574 64.636 63.100 -0.063 0.000 0.898 97 P CB 0.140 31.820 31.700 -0.033 0.000 0.787 98 N N -1.122 117.534 118.700 -0.073 0.000 2.467 98 N HA 0.286 5.027 4.740 0.003 0.000 0.278 98 N C -0.655 174.818 175.510 -0.061 0.000 1.306 98 N CA 0.014 53.035 53.050 -0.048 0.000 0.905 98 N CB -0.017 38.460 38.487 -0.017 0.000 1.236 98 N HN 0.116 nan 8.380 nan 0.000 0.509 99 I N 0.869 121.384 120.570 -0.092 0.000 2.476 99 I HA 0.177 4.349 4.170 0.003 0.000 0.281 99 I C -0.119 175.950 176.117 -0.080 0.000 1.040 99 I CA -0.796 60.452 61.300 -0.087 0.000 1.094 99 I CB 1.518 39.438 38.000 -0.134 0.000 1.219 99 I HN 0.062 nan 8.210 nan 0.000 0.450 100 T N 4.718 119.238 114.554 -0.056 0.000 2.884 100 T HA 0.537 4.889 4.350 0.003 0.000 0.298 100 T C -0.213 174.456 174.700 -0.051 0.000 0.998 100 T CA -0.539 61.529 62.100 -0.052 0.000 1.124 100 T CB 1.146 69.993 68.868 -0.034 0.000 0.931 100 T HN 0.316 nan 8.240 nan 0.000 0.531 101 L N 3.026 124.212 121.223 -0.061 0.000 2.275 101 L HA 0.661 5.003 4.340 0.003 0.000 0.288 101 L C 0.922 177.778 176.870 -0.023 0.000 1.046 101 L CA -0.583 54.223 54.840 -0.057 0.000 0.805 101 L CB 1.138 43.142 42.059 -0.092 0.000 1.193 101 L HN 1.010 nan 8.230 nan 0.000 0.426 102 G N 1.241 110.038 108.800 -0.004 0.000 2.630 102 G HA2 0.714 4.675 3.960 0.003 0.000 0.296 102 G HA3 0.714 4.675 3.960 0.003 0.000 0.296 102 G C -1.169 173.757 174.900 0.044 0.000 1.285 102 G CA -0.346 44.776 45.100 0.036 0.000 0.958 102 G HN 0.576 nan 8.290 nan 0.000 0.479 103 S N -1.300 114.455 115.700 0.091 0.000 2.607 103 S HA 0.688 5.159 4.470 0.003 0.000 0.273 103 S C -1.332 173.339 174.600 0.119 0.000 1.148 103 S CA -0.758 57.486 58.200 0.072 0.000 0.833 103 S CB 2.402 65.623 63.200 0.035 0.000 1.130 103 S HN 0.755 nan 8.310 nan 0.000 0.470 104 E N 1.386 121.661 120.200 0.126 0.000 2.182 104 E HA 0.536 4.888 4.350 0.003 0.000 0.258 104 E C -1.353 175.374 176.600 0.212 0.000 0.879 104 E CA -0.688 55.822 56.400 0.184 0.000 0.754 104 E CB 0.928 30.773 29.700 0.241 0.000 1.162 104 E HN 0.693 nan 8.360 nan 0.000 0.419 105 I N 4.618 125.289 120.570 0.168 0.000 2.321 105 I HA 0.422 4.594 4.170 0.003 0.000 0.291 105 I C 0.183 176.478 176.117 0.296 0.000 0.998 105 I CA -0.602 60.800 61.300 0.170 0.000 1.227 105 I CB 1.312 39.388 38.000 0.127 0.000 1.368 105 I HN 0.384 nan 8.210 nan 0.000 0.466 106 R N 3.013 123.661 120.500 0.247 0.000 2.778 106 R HA 0.333 4.674 4.340 0.003 0.000 0.277 106 R C -0.898 175.518 176.300 0.194 0.000 0.977 106 R CA -0.923 55.312 56.100 0.226 0.000 0.950 106 R CB 1.644 31.940 30.300 -0.008 0.000 1.165 106 R HN 0.453 nan 8.270 nan 0.000 0.474 107 D N 0.233 120.750 120.400 0.194 0.000 2.317 107 D HA 0.020 4.661 4.640 0.003 0.000 0.252 107 D C 0.619 176.978 176.300 0.098 0.000 1.174 107 D CA 0.031 54.081 54.000 0.084 0.000 0.866 107 D CB 1.261 42.087 40.800 0.044 0.000 1.127 107 D HN 0.515 nan 8.370 nan 0.000 0.467 108 S N 1.830 117.602 115.700 0.120 0.000 2.501 108 S HA -0.054 4.417 4.470 0.003 0.000 0.220 108 S C 1.468 176.168 174.600 0.166 0.000 0.997 108 S CA 0.220 58.493 58.200 0.122 0.000 0.919 108 S CB -0.570 62.695 63.200 0.108 0.000 0.778 108 S HN 0.690 nan 8.310 nan 0.000 0.523 109 c N 0.393 119.110 118.600 0.195 0.000 4.205 109 c HA -0.163 4.408 4.570 0.003 0.000 0.289 109 c C 0.726 175.040 174.090 0.372 0.000 1.477 109 c CA 0.573 57.045 56.329 0.239 0.000 2.008 109 c CB -3.040 39.586 42.510 0.193 0.000 1.303 109 c HN 0.900 nan 8.230 nan 0.000 0.796 110 W N 0.216 121.579 121.300 0.105 0.000 5.963 110 W HA -0.200 4.462 4.660 0.003 0.000 0.400 110 W C 0.065 176.672 176.519 0.147 0.000 1.530 110 W CA 2.018 59.423 57.345 0.101 0.000 1.004 110 W CB -1.476 28.009 29.460 0.043 0.000 2.706 110 W HN 0.847 nan 8.180 nan 0.000 1.495 111 H N -0.313 118.813 119.070 0.094 0.000 3.087 111 H HA 0.143 4.701 4.556 0.003 0.000 0.348 111 H C 1.118 176.451 175.328 0.008 0.000 1.092 111 H CA 0.158 56.243 56.048 0.061 0.000 1.285 111 H CB 1.301 31.124 29.762 0.102 0.000 1.875 111 H HN -0.187 nan 8.280 nan 0.000 0.512 112 S N 1.908 117.617 115.700 0.015 0.000 2.359 112 S HA -0.279 4.192 4.470 0.003 0.000 0.223 112 S C 2.300 176.777 174.600 -0.205 0.000 1.039 112 S CA 1.849 59.984 58.200 -0.108 0.000 1.042 112 S CB -0.434 62.714 63.200 -0.087 0.000 0.915 112 S HN 0.781 nan 8.310 nan 0.000 0.439 113 S N 1.552 116.963 115.700 -0.483 0.000 2.378 113 S HA -0.179 4.292 4.470 0.003 0.000 0.229 113 S C 1.850 176.350 174.600 -0.167 0.000 1.052 113 S CA 1.794 59.779 58.200 -0.358 0.000 1.084 113 S CB -0.969 61.904 63.200 -0.546 0.000 0.950 113 S HN 0.313 nan 8.310 nan 0.000 0.440 114 V N 2.367 122.213 119.914 -0.114 0.000 2.379 114 V HA 0.116 4.237 4.120 0.003 0.000 0.243 114 V C 3.122 179.215 176.094 -0.001 0.000 1.035 114 V CA 1.178 63.468 62.300 -0.016 0.000 1.035 114 V CB -1.394 30.460 31.823 0.052 0.000 0.673 114 V HN 0.668 nan 8.190 nan 0.000 0.457 115 A N -0.045 122.782 122.820 0.012 0.000 1.958 115 A HA -0.248 4.074 4.320 0.003 0.000 0.221 115 A C 2.204 179.803 177.584 0.024 0.000 1.178 115 A CA 2.133 54.185 52.037 0.024 0.000 0.642 115 A CB -0.618 18.385 19.000 0.005 0.000 0.816 115 A HN 0.510 nan 8.150 nan 0.000 0.453 116 L N -1.236 119.985 121.223 -0.004 0.000 2.056 116 L HA -0.182 4.159 4.340 0.003 0.000 0.207 116 L C 2.663 179.535 176.870 0.003 0.000 1.078 116 L CA 1.669 56.513 54.840 0.007 0.000 0.749 116 L CB -0.540 41.510 42.059 -0.014 0.000 0.901 116 L HN 0.610 nan 8.230 nan 0.000 0.433 117 E N -0.210 119.979 120.200 -0.018 0.000 2.086 117 E HA -0.294 4.058 4.350 0.003 0.000 0.200 117 E C 2.202 178.776 176.600 -0.044 0.000 1.012 117 E CA 1.564 57.949 56.400 -0.026 0.000 0.812 117 E CB 0.119 29.804 29.700 -0.025 0.000 0.743 117 E HN 0.438 nan 8.360 nan 0.000 0.453 118 Q N 0.059 119.829 119.800 -0.051 0.000 2.049 118 Q HA -0.057 4.285 4.340 0.003 0.000 0.198 118 Q C 2.461 178.355 176.000 -0.175 0.000 0.971 118 Q CA 1.134 56.854 55.803 -0.139 0.000 0.833 118 Q CB -0.395 28.278 28.738 -0.109 0.000 0.896 118 Q HN 0.176 nan 8.270 nan 0.000 0.434 119 S N 1.154 116.877 115.700 0.037 0.000 2.374 119 S HA -0.143 4.328 4.470 0.003 0.000 0.227 119 S C 1.969 176.650 174.600 0.136 0.000 1.037 119 S CA 0.791 59.142 58.200 0.252 0.000 1.024 119 S CB -0.223 63.098 63.200 0.202 0.000 0.861 119 S HN 0.258 nan 8.310 nan 0.000 0.456 120 I N 1.906 122.497 120.570 0.035 0.000 2.145 120 I HA -0.189 3.982 4.170 0.003 0.000 0.244 120 I C 2.451 178.534 176.117 -0.057 0.000 1.075 120 I CA 1.561 62.860 61.300 -0.003 0.000 1.332 120 I CB -1.311 36.681 38.000 -0.014 0.000 1.033 120 I HN 0.311 nan 8.210 nan 0.000 0.410 121 E N 0.171 120.300 120.200 -0.118 0.000 2.118 121 E HA -0.210 4.141 4.350 0.003 0.000 0.195 121 E C 2.226 178.738 176.600 -0.146 0.000 0.992 121 E CA 1.038 57.336 56.400 -0.169 0.000 0.804 121 E CB -0.437 29.108 29.700 -0.257 0.000 0.741 121 E HN 0.371 nan 8.360 nan 0.000 0.458 122 F N 0.842 120.755 119.950 -0.062 0.000 2.091 122 F HA -0.189 4.340 4.527 0.003 0.000 0.299 122 F C 2.400 178.129 175.800 -0.117 0.000 1.103 122 F CA 1.004 58.961 58.000 -0.071 0.000 1.228 122 F CB -0.664 38.300 39.000 -0.061 0.000 0.984 122 F HN -0.008 nan 8.300 nan 0.000 0.477 123 I N -1.036 119.552 120.570 0.029 0.000 2.286 123 I HA -0.211 3.961 4.170 0.003 0.000 0.245 123 I C 2.632 178.605 176.117 -0.242 0.000 1.104 123 I CA 0.848 62.014 61.300 -0.223 0.000 1.397 123 I CB -0.468 37.250 38.000 -0.471 0.000 1.072 123 I HN -0.010 nan 8.210 nan 0.000 0.417 124 R N 1.291 121.689 120.500 -0.170 0.000 2.122 124 R HA -0.257 4.085 4.340 0.003 0.000 0.236 124 R C 1.926 178.167 176.300 -0.098 0.000 1.129 124 R CA 2.631 58.652 56.100 -0.132 0.000 0.925 124 R CB -0.477 29.767 30.300 -0.093 0.000 0.850 124 R HN 0.249 nan 8.270 nan 0.000 0.431 125 D N -0.053 120.307 120.400 -0.068 0.000 2.133 125 D HA -0.152 4.490 4.640 0.003 0.000 0.192 125 D C 2.037 178.315 176.300 -0.038 0.000 1.001 125 D CA 1.656 55.632 54.000 -0.040 0.000 0.844 125 D CB -0.465 40.325 40.800 -0.016 0.000 0.944 125 D HN 0.179 nan 8.370 nan 0.000 0.447 126 S N -0.247 115.427 115.700 -0.042 0.000 2.359 126 S HA -0.091 4.381 4.470 0.003 0.000 0.224 126 S C 2.089 176.652 174.600 -0.062 0.000 1.035 126 S CA 0.540 58.713 58.200 -0.044 0.000 1.018 126 S CB -0.269 62.897 63.200 -0.056 0.000 0.876 126 S HN 0.253 nan 8.310 nan 0.000 0.448 127 L N 0.897 122.056 121.223 -0.106 0.000 2.261 127 L HA -0.118 4.224 4.340 0.003 0.000 0.216 127 L C 1.884 178.725 176.870 -0.047 0.000 1.114 127 L CA 0.589 55.378 54.840 -0.086 0.000 0.777 127 L CB -0.486 41.499 42.059 -0.122 0.000 0.910 127 L HN 0.338 nan 8.230 nan 0.000 0.440 128 I N -1.361 119.183 120.570 -0.044 0.000 2.494 128 I HA -0.115 4.057 4.170 0.003 0.000 0.250 128 I C 2.442 178.548 176.117 -0.018 0.000 1.112 128 I CA 1.026 62.309 61.300 -0.029 0.000 1.438 128 I CB -0.881 37.102 38.000 -0.029 0.000 1.111 128 I HN 0.044 nan 8.210 nan 0.000 0.431 129 S N 1.029 116.719 115.700 -0.017 0.000 2.547 129 S HA 0.016 4.488 4.470 0.003 0.000 0.235 129 S C 1.741 176.337 174.600 -0.007 0.000 0.980 129 S CA 0.466 58.660 58.200 -0.010 0.000 0.941 129 S CB -0.125 63.071 63.200 -0.006 0.000 0.763 129 S HN 0.236 nan 8.310 nan 0.000 0.532 130 I N 1.202 121.767 120.570 -0.009 0.000 3.444 130 I HA 0.096 4.267 4.170 0.003 0.000 0.287 130 I C 0.861 176.977 176.117 -0.002 0.000 1.302 130 I CA 0.857 62.155 61.300 -0.004 0.000 1.368 130 I CB -0.915 37.084 38.000 -0.003 0.000 1.048 130 I HN 0.206 nan 8.210 nan 0.000 0.487 155 P HA 0.329 nan 4.420 nan 0.000 0.279 155 P C -0.443 176.867 177.300 0.017 0.000 1.252 155 P CA -0.699 62.410 63.100 0.015 0.000 0.811 155 P CB 0.717 32.418 31.700 0.002 0.000 1.035 156 I N 1.101 121.682 120.570 0.019 0.000 2.638 156 I HA 0.106 4.278 4.170 0.003 0.000 0.286 156 I C 1.500 177.590 176.117 -0.044 0.000 1.088 156 I CA -0.069 61.219 61.300 -0.019 0.000 1.397 156 I CB 0.615 38.577 38.000 -0.063 0.000 1.414 156 I HN 0.545 nan 8.210 nan 0.000 0.566 157 A N 4.263 127.046 122.820 -0.063 0.000 2.035 157 A HA 0.582 4.904 4.320 0.003 0.000 0.208 157 A C 0.887 178.433 177.584 -0.063 0.000 1.206 157 A CA 0.802 52.811 52.037 -0.047 0.000 0.773 157 A CB 0.149 19.124 19.000 -0.041 0.000 0.878 157 A HN 0.841 nan 8.150 nan 0.000 0.469 158 G N -2.099 106.630 108.800 -0.118 0.000 2.559 158 G HA2 0.488 4.450 3.960 0.003 0.000 0.291 158 G HA3 0.488 4.450 3.960 0.003 0.000 0.291 158 G C -1.931 172.821 174.900 -0.246 0.000 1.424 158 G CA -0.131 44.885 45.100 -0.141 0.000 0.786 158 G HN 0.465 nan 8.290 nan 0.000 0.485 159 V N 1.203 120.963 119.914 -0.256 0.000 2.531 159 V HA 0.461 4.583 4.120 0.003 0.000 0.301 159 V C -0.464 175.469 176.094 -0.269 0.000 1.034 159 V CA -0.836 61.257 62.300 -0.345 0.000 0.865 159 V CB 1.636 33.204 31.823 -0.425 0.000 0.995 159 V HN 0.622 nan 8.190 nan 0.000 0.424 160 I N 4.137 124.542 120.570 -0.274 0.000 2.365 160 I HA 0.773 4.945 4.170 0.003 0.000 0.291 160 I C 0.831 176.749 176.117 -0.331 0.000 1.004 160 I CA 0.644 61.802 61.300 -0.237 0.000 1.311 160 I CB 0.595 38.509 38.000 -0.143 0.000 1.401 160 I HN 0.936 nan 8.210 nan 0.000 0.491 161 G N 8.223 116.788 108.800 -0.393 0.000 2.434 161 G HA2 -0.044 3.918 3.960 0.003 0.000 0.671 161 G HA3 -0.044 3.918 3.960 0.003 0.000 0.671 161 G C -3.140 171.603 174.900 -0.262 0.000 1.280 161 G CA -0.865 43.990 45.100 -0.409 0.000 0.975 161 G HN 0.444 nan 8.290 nan 0.000 0.510 162 P HA 0.360 nan 4.420 nan 0.000 0.318 162 P C 1.200 178.377 177.300 -0.205 0.000 1.309 162 P CA 0.917 63.918 63.100 -0.164 0.000 0.736 162 P CB 0.476 32.082 31.700 -0.156 0.000 1.440 163 G N -0.999 107.699 108.800 -0.169 0.000 2.486 163 G HA2 -0.030 3.932 3.960 0.003 0.000 0.210 163 G HA3 -0.030 3.932 3.960 0.003 0.000 0.210 163 G C 0.832 175.542 174.900 -0.316 0.000 1.168 163 G CA 0.445 45.507 45.100 -0.063 0.000 0.820 163 G HN 0.590 nan 8.290 nan 0.000 0.544 164 S N -0.244 114.990 115.700 -0.777 0.000 2.584 164 S HA 0.421 4.893 4.470 0.003 0.000 0.273 164 S C 1.575 176.025 174.600 -0.249 0.000 1.311 164 S CA -0.094 57.805 58.200 -0.501 0.000 1.034 164 S CB 1.470 64.220 63.200 -0.749 0.000 0.939 164 S HN 0.159 nan 8.310 nan 0.000 0.513 165 S N 2.816 118.440 115.700 -0.125 0.000 2.345 165 S HA -0.112 4.359 4.470 0.003 0.000 0.220 165 S C 2.278 176.769 174.600 -0.182 0.000 1.031 165 S CA 1.525 59.636 58.200 -0.150 0.000 0.996 165 S CB -0.599 62.547 63.200 -0.091 0.000 0.882 165 S HN 0.964 nan 8.310 nan 0.000 0.445 166 S N 1.397 117.029 115.700 -0.114 0.000 2.420 166 S HA -0.100 4.372 4.470 0.003 0.000 0.237 166 S C 1.763 176.294 174.600 -0.115 0.000 1.023 166 S CA 1.330 59.475 58.200 -0.092 0.000 0.991 166 S CB -0.682 62.503 63.200 -0.025 0.000 0.792 166 S HN 0.292 nan 8.310 nan 0.000 0.488 167 V N 2.118 121.937 119.914 -0.158 0.000 2.426 167 V HA 0.122 4.243 4.120 0.003 0.000 0.242 167 V C 3.086 179.084 176.094 -0.159 0.000 1.036 167 V CA 1.127 63.336 62.300 -0.151 0.000 1.044 167 V CB -1.432 30.262 31.823 -0.216 0.000 0.688 167 V HN 0.613 nan 8.190 nan 0.000 0.462 168 A N 0.021 122.725 122.820 -0.193 0.000 2.032 168 A HA -0.242 4.080 4.320 0.003 0.000 0.221 168 A C 2.097 179.533 177.584 -0.248 0.000 1.165 168 A CA 1.989 53.927 52.037 -0.164 0.000 0.645 168 A CB -0.606 18.315 19.000 -0.133 0.000 0.807 168 A HN 0.432 nan 8.150 nan 0.000 0.453 169 I N -0.204 120.164 120.570 -0.336 0.000 2.179 169 I HA -0.245 3.926 4.170 0.003 0.000 0.242 169 I C 2.635 178.658 176.117 -0.156 0.000 1.088 169 I CA 1.518 62.575 61.300 -0.405 0.000 1.357 169 I CB -0.415 37.378 38.000 -0.344 0.000 1.051 169 I HN 0.324 nan 8.210 nan 0.000 0.409 170 Q N -0.152 119.591 119.800 -0.095 0.000 2.050 170 Q HA -0.131 4.210 4.340 0.003 0.000 0.202 170 Q C 2.519 178.512 176.000 -0.012 0.000 0.980 170 Q CA 1.547 57.330 55.803 -0.034 0.000 0.840 170 Q CB -0.933 27.783 28.738 -0.038 0.000 0.898 170 Q HN 0.373 nan 8.270 nan 0.000 0.424 171 V N 1.386 121.285 119.914 -0.026 0.000 2.287 171 V HA -0.291 3.830 4.120 0.003 0.000 0.248 171 V C 2.500 178.615 176.094 0.036 0.000 1.053 171 V CA 2.164 64.470 62.300 0.011 0.000 1.027 171 V CB -0.607 31.215 31.823 -0.003 0.000 0.646 171 V HN 0.356 nan 8.190 nan 0.000 0.447 172 Q N 0.785 120.601 119.800 0.027 0.000 2.124 172 Q HA -0.193 4.148 4.340 0.003 0.000 0.202 172 Q C 1.839 177.911 176.000 0.120 0.000 0.977 172 Q CA 2.309 58.170 55.803 0.096 0.000 0.850 172 Q CB -0.658 28.121 28.738 0.068 0.000 0.901 172 Q HN 0.755 nan 8.270 nan 0.000 0.429 173 N N -0.961 117.805 118.700 0.110 0.000 2.289 173 N HA -0.127 4.615 4.740 0.003 0.000 0.184 173 N C 1.287 176.822 175.510 0.041 0.000 1.016 173 N CA 0.943 54.057 53.050 0.107 0.000 0.872 173 N CB -0.017 38.531 38.487 0.101 0.000 0.973 173 N HN 0.248 nan 8.380 nan 0.000 0.433 174 L N 0.350 121.603 121.223 0.051 0.000 2.200 174 L HA 0.151 4.492 4.340 0.003 0.000 0.200 174 L C 1.632 178.563 176.870 0.102 0.000 1.072 174 L CA 1.004 55.886 54.840 0.070 0.000 0.787 174 L CB -0.312 41.808 42.059 0.102 0.000 0.957 174 L HN 0.108 nan 8.230 nan 0.000 0.459 175 L N 0.152 121.430 121.223 0.091 0.000 2.191 175 L HA -0.225 4.117 4.340 0.003 0.000 0.212 175 L C 2.679 179.526 176.870 -0.037 0.000 1.103 175 L CA 1.773 56.658 54.840 0.075 0.000 0.769 175 L CB -0.558 41.522 42.059 0.035 0.000 0.908 175 L HN 0.600 nan 8.230 nan 0.000 0.438 176 Q N 0.171 119.925 119.800 -0.076 0.000 2.172 176 Q HA -0.169 4.173 4.340 0.003 0.000 0.200 176 Q C 2.074 177.862 176.000 -0.354 0.000 0.964 176 Q CA 1.156 56.809 55.803 -0.250 0.000 0.855 176 Q CB -0.416 28.309 28.738 -0.021 0.000 0.918 176 Q HN 0.486 nan 8.270 nan 0.000 0.444 177 L N -0.343 120.686 121.223 -0.323 0.000 2.447 177 L HA -0.053 4.288 4.340 0.003 0.000 0.225 177 L C 0.734 177.103 176.870 -0.836 0.000 1.148 177 L CA 0.897 55.389 54.840 -0.579 0.000 0.808 177 L CB -0.189 41.407 42.059 -0.772 0.000 0.928 177 L HN 0.243 nan 8.230 nan 0.000 0.448 178 F N -1.499 118.338 119.950 -0.188 0.000 2.791 178 F HA 0.179 4.708 4.527 0.003 0.000 0.316 178 F C 0.109 175.768 175.800 -0.235 0.000 1.134 178 F CA -0.739 57.166 58.000 -0.158 0.000 1.222 178 F CB 0.310 39.254 39.000 -0.094 0.000 1.034 178 F HN -0.059 nan 8.300 nan 0.000 0.516 179 D N 1.521 121.691 120.400 -0.383 0.000 2.772 179 D HA -0.206 4.435 4.640 0.003 0.000 0.233 179 D C -0.204 175.943 176.300 -0.255 0.000 1.143 179 D CA 0.833 54.499 54.000 -0.558 0.000 0.700 179 D CB -1.281 39.488 40.800 -0.052 0.000 1.076 179 D HN 0.321 nan 8.370 nan 0.000 0.430 180 I N 1.470 121.872 120.570 -0.280 0.000 2.306 180 I HA 0.198 4.370 4.170 0.003 0.000 0.288 180 I C -1.686 174.461 176.117 0.050 0.000 1.036 180 I CA -1.789 59.476 61.300 -0.058 0.000 1.221 180 I CB 1.351 39.317 38.000 -0.056 0.000 1.385 180 I HN -0.240 nan 8.210 nan 0.000 0.472 181 P HA -0.044 nan 4.420 nan 0.000 0.269 181 P C -1.077 176.228 177.300 0.010 0.000 1.217 181 P CA -0.176 63.034 63.100 0.184 0.000 0.783 181 P CB 0.970 32.722 31.700 0.086 0.000 0.898 182 Q N 1.716 121.489 119.800 -0.044 0.000 2.275 182 Q HA 0.468 4.810 4.340 0.003 0.000 0.266 182 Q C -1.259 174.538 176.000 -0.339 0.000 1.002 182 Q CA -0.587 55.129 55.803 -0.145 0.000 0.761 182 Q CB 0.987 29.707 28.738 -0.030 0.000 1.255 182 Q HN 0.406 nan 8.270 nan 0.000 0.446 183 I N 2.879 123.264 120.570 -0.307 0.000 2.354 183 I HA 0.619 4.791 4.170 0.003 0.000 0.292 183 I C -0.180 175.732 176.117 -0.343 0.000 0.989 183 I CA -0.613 60.481 61.300 -0.343 0.000 1.188 183 I CB 1.704 39.609 38.000 -0.159 0.000 1.342 183 I HN 0.618 nan 8.210 nan 0.000 0.457 184 A N 5.212 127.781 122.820 -0.417 0.000 2.337 184 A HA 0.636 4.957 4.320 0.003 0.000 0.331 184 A C -0.396 177.097 177.584 -0.152 0.000 1.137 184 A CA -0.471 51.365 52.037 -0.336 0.000 0.807 184 A CB 0.830 19.771 19.000 -0.099 0.000 1.250 184 A HN 0.743 nan 8.150 nan 0.000 0.468 185 Y N -0.655 119.681 120.300 0.060 0.000 2.483 185 Y HA 0.249 4.801 4.550 0.002 0.000 0.258 185 Y C 1.241 177.104 175.900 -0.062 0.000 1.083 185 Y CA 0.178 58.303 58.100 0.042 0.000 1.283 185 Y CB -0.501 38.056 38.460 0.162 0.000 1.178 185 Y HN 0.522 nan 8.280 nan 0.000 0.515 186 S N -0.531 115.467 115.700 0.496 0.000 2.728 186 S HA 0.601 5.072 4.470 0.003 0.000 0.257 186 S C 0.811 175.521 174.600 0.183 0.000 1.060 186 S CA -0.043 58.335 58.200 0.296 0.000 1.126 186 S CB -0.334 63.132 63.200 0.444 0.000 1.099 186 S HN 0.424 nan 8.310 nan 0.000 0.617 187 A N 2.460 125.365 122.820 0.141 0.000 2.476 187 A HA 0.508 4.830 4.320 0.003 0.000 0.275 187 A C 1.128 178.768 177.584 0.095 0.000 1.133 187 A CA 0.361 52.455 52.037 0.094 0.000 0.797 187 A CB -0.266 18.797 19.000 0.105 0.000 1.081 187 A HN 0.537 nan 8.150 nan 0.000 0.510 188 T N -0.085 114.512 114.554 0.071 0.000 2.975 188 T HA 0.183 4.534 4.350 0.003 0.000 0.257 188 T C 0.957 175.671 174.700 0.023 0.000 1.003 188 T CA 0.468 62.606 62.100 0.063 0.000 0.932 188 T CB -0.228 68.698 68.868 0.097 0.000 1.087 188 T HN 0.648 nan 8.240 nan 0.000 0.512 189 S N 0.750 116.447 115.700 -0.004 0.000 2.558 189 S HA 0.137 4.608 4.470 0.003 0.000 0.287 189 S C 1.310 175.866 174.600 -0.073 0.000 1.321 189 S CA -0.452 57.719 58.200 -0.047 0.000 1.048 189 S CB -0.045 63.115 63.200 -0.066 0.000 0.844 189 S HN 0.275 nan 8.310 nan 0.000 0.512 190 I N 3.253 123.777 120.570 -0.076 0.000 2.315 190 I HA -0.106 4.065 4.170 0.003 0.000 0.248 190 I C 1.857 177.952 176.117 -0.035 0.000 1.117 190 I CA 1.252 62.518 61.300 -0.057 0.000 1.404 190 I CB -0.256 37.698 38.000 -0.077 0.000 1.071 190 I HN 0.676 nan 8.210 nan 0.000 0.419 191 D N 0.342 120.718 120.400 -0.040 0.000 2.190 191 D HA -0.210 4.432 4.640 0.003 0.000 0.200 191 D C 2.188 178.546 176.300 0.095 0.000 0.992 191 D CA 1.254 55.275 54.000 0.035 0.000 0.854 191 D CB -0.335 40.494 40.800 0.048 0.000 0.936 191 D HN 0.334 nan 8.370 nan 0.000 0.462 192 L N 0.683 121.828 121.223 -0.130 0.000 2.456 192 L HA -0.092 4.249 4.340 0.003 0.000 0.224 192 L C 2.257 179.164 176.870 0.061 0.000 1.148 192 L CA 0.463 55.132 54.840 -0.285 0.000 0.825 192 L CB -0.074 41.507 42.059 -0.796 0.000 0.937 192 L HN -0.102 nan 8.230 nan 0.000 0.450 193 S N -1.429 114.321 115.700 0.083 0.000 2.453 193 S HA -0.096 4.376 4.470 0.003 0.000 0.231 193 S C 0.715 175.381 174.600 0.110 0.000 1.005 193 S CA 0.209 58.476 58.200 0.111 0.000 0.949 193 S CB -0.250 62.990 63.200 0.067 0.000 0.774 193 S HN 0.348 nan 8.310 nan 0.000 0.510 194 D N 2.065 122.530 120.400 0.109 0.000 2.356 194 D HA 0.037 4.679 4.640 0.003 0.000 0.272 194 D C 0.801 177.121 176.300 0.034 0.000 1.337 194 D CA 0.203 54.227 54.000 0.039 0.000 0.970 194 D CB 0.437 41.223 40.800 -0.024 0.000 1.092 194 D HN -0.109 nan 8.370 nan 0.000 0.516 195 K N 1.513 121.933 120.400 0.032 0.000 2.418 195 K HA -0.036 4.286 4.320 0.003 0.000 0.195 195 K C 1.768 178.358 176.600 -0.017 0.000 1.035 195 K CA 0.486 56.796 56.287 0.039 0.000 1.003 195 K CB -0.249 32.273 32.500 0.036 0.000 0.793 195 K HN 0.545 nan 8.250 nan 0.000 0.494 196 T N -1.906 112.612 114.554 -0.059 0.000 3.072 196 T HA 0.028 4.379 4.350 0.003 0.000 0.266 196 T C 1.746 176.353 174.700 -0.156 0.000 1.127 196 T CA 0.605 62.655 62.100 -0.083 0.000 1.107 196 T CB 0.068 68.891 68.868 -0.077 0.000 0.910 196 T HN 0.087 nan 8.240 nan 0.000 0.513 197 L N -1.738 119.313 121.223 -0.287 0.000 2.717 197 L HA 0.390 4.732 4.340 0.003 0.000 0.239 197 L C -0.070 176.354 176.870 -0.743 0.000 1.086 197 L CA -0.093 54.393 54.840 -0.590 0.000 0.897 197 L CB 0.958 42.480 42.059 -0.896 0.000 1.214 197 L HN 0.180 nan 8.230 nan 0.000 0.508 198 Y N -1.039 119.272 120.300 0.018 0.000 2.577 198 Y HA 0.227 4.779 4.550 0.002 0.000 0.307 198 Y C 1.163 177.144 175.900 0.134 0.000 0.940 198 Y CA -1.080 57.053 58.100 0.055 0.000 1.132 198 Y CB -0.032 38.411 38.460 -0.029 0.000 1.184 198 Y HN -0.117 nan 8.280 nan 0.000 0.611 199 K N -0.091 120.438 120.400 0.215 0.000 2.107 199 K HA -0.224 4.097 4.320 0.003 0.000 0.211 199 K C 0.140 176.813 176.600 0.123 0.000 1.049 199 K CA 1.910 58.289 56.287 0.153 0.000 0.927 199 K CB -0.057 32.531 32.500 0.148 0.000 0.714 199 K HN 0.443 nan 8.250 nan 0.000 0.452 200 Y N -0.731 119.637 120.300 0.114 0.000 2.718 200 Y HA 0.176 4.728 4.550 0.003 0.000 0.322 200 Y C -0.573 175.384 175.900 0.095 0.000 1.122 200 Y CA -0.477 57.667 58.100 0.074 0.000 1.348 200 Y CB 0.080 38.572 38.460 0.054 0.000 1.174 200 Y HN -0.025 nan 8.280 nan 0.000 0.523 201 F N 2.502 122.511 119.950 0.099 0.000 2.493 201 F HA 0.677 5.205 4.527 0.002 0.000 0.329 201 F C -0.998 174.795 175.800 -0.010 0.000 1.126 201 F CA -1.369 56.650 58.000 0.033 0.000 0.937 201 F CB 0.820 39.838 39.000 0.030 0.000 1.146 201 F HN -0.108 nan 8.300 nan 0.000 0.442 202 L N 3.939 124.597 121.223 -0.941 0.000 2.397 202 L HA 0.824 5.165 4.340 0.003 0.000 0.251 202 L C -1.606 174.843 176.870 -0.701 0.000 1.064 202 L CA -1.383 53.100 54.840 -0.595 0.000 0.859 202 L CB 2.557 44.367 42.059 -0.415 0.000 1.468 202 L HN 0.738 nan 8.230 nan 0.000 0.411 203 R N -0.380 120.041 120.500 -0.132 0.000 2.781 203 R HA 0.661 5.002 4.340 0.003 0.000 0.269 203 R C -0.557 175.868 176.300 0.208 0.000 1.025 203 R CA -0.631 55.459 56.100 -0.018 0.000 0.914 203 R CB 1.750 32.055 30.300 0.008 0.000 1.236 203 R HN 0.511 nan 8.270 nan 0.000 0.465 204 V N -2.167 117.823 119.914 0.126 0.000 3.121 204 V HA 0.362 4.483 4.120 0.003 0.000 0.344 204 V C 0.107 176.173 176.094 -0.047 0.000 1.390 204 V CA -0.353 61.992 62.300 0.074 0.000 1.177 204 V CB 0.531 32.510 31.823 0.259 0.000 1.163 204 V HN 0.411 nan 8.190 nan 0.000 0.484 205 V N 1.413 121.236 119.914 -0.153 0.000 2.925 205 V HA 0.706 4.828 4.120 0.003 0.000 0.311 205 V C -2.560 173.434 176.094 -0.166 0.000 1.104 205 V CA -2.047 60.069 62.300 -0.306 0.000 0.954 205 V CB 3.376 34.818 31.823 -0.635 0.000 1.022 205 V HN 0.211 nan 8.190 nan 0.000 0.427 206 P HA 0.174 nan 4.420 nan 0.000 0.273 206 P C -0.239 177.068 177.300 0.010 0.000 1.250 206 P CA 0.170 63.228 63.100 -0.070 0.000 0.793 206 P CB 1.000 32.654 31.700 -0.078 0.000 1.011 207 S N -0.527 115.191 115.700 0.031 0.000 2.645 207 S HA 0.082 4.554 4.470 0.003 0.000 0.266 207 S C 1.136 175.775 174.600 0.064 0.000 1.258 207 S CA -0.430 57.795 58.200 0.041 0.000 0.990 207 S CB -0.226 62.991 63.200 0.028 0.000 0.967 207 S HN 0.311 nan 8.310 nan 0.000 0.556 208 D N 1.373 121.782 120.400 0.016 0.000 2.178 208 D HA -0.060 4.582 4.640 0.003 0.000 0.201 208 D C 1.848 178.170 176.300 0.037 0.000 0.980 208 D CA 1.302 55.303 54.000 0.001 0.000 0.842 208 D CB -0.703 39.986 40.800 -0.184 0.000 0.948 208 D HN 0.570 nan 8.370 nan 0.000 0.472 209 T N 1.672 116.221 114.554 -0.009 0.000 2.665 209 T HA -0.143 4.208 4.350 0.003 0.000 0.268 209 T C 2.130 176.868 174.700 0.064 0.000 1.035 209 T CA 0.495 62.597 62.100 0.003 0.000 1.151 209 T CB -0.326 68.539 68.868 -0.006 0.000 0.862 209 T HN 0.157 nan 8.240 nan 0.000 0.438 210 L N 0.635 121.911 121.223 0.088 0.000 2.034 210 L HA -0.295 4.046 4.340 0.003 0.000 0.217 210 L C 2.830 179.749 176.870 0.083 0.000 1.077 210 L CA 1.921 56.818 54.840 0.094 0.000 0.769 210 L CB -0.719 41.414 42.059 0.124 0.000 0.890 210 L HN 0.414 nan 8.230 nan 0.000 0.435 211 Q N -0.787 119.099 119.800 0.143 0.000 2.082 211 Q HA -0.306 4.036 4.340 0.003 0.000 0.211 211 Q C 2.257 178.146 176.000 -0.185 0.000 1.002 211 Q CA 2.615 58.268 55.803 -0.251 0.000 0.868 211 Q CB -0.245 28.296 28.738 -0.328 0.000 0.931 211 Q HN 0.591 nan 8.270 nan 0.000 0.414 212 A N 0.611 123.478 122.820 0.079 0.000 1.884 212 A HA -0.337 3.984 4.320 0.003 0.000 0.219 212 A C 1.985 179.644 177.584 0.125 0.000 1.197 212 A CA 2.146 54.306 52.037 0.205 0.000 0.637 212 A CB -0.789 18.386 19.000 0.290 0.000 0.827 212 A HN 0.328 nan 8.150 nan 0.000 0.450 213 R N -0.031 120.477 120.500 0.013 0.000 2.103 213 R HA -0.120 4.221 4.340 0.003 0.000 0.242 213 R C 2.153 178.385 176.300 -0.113 0.000 1.142 213 R CA 2.199 58.309 56.100 0.017 0.000 0.960 213 R CB -0.916 29.426 30.300 0.069 0.000 0.858 213 R HN 0.460 nan 8.270 nan 0.000 0.439 214 A N -0.347 122.073 122.820 -0.667 0.000 1.968 214 A HA -0.076 4.245 4.320 0.003 0.000 0.217 214 A C 2.229 179.651 177.584 -0.269 0.000 1.169 214 A CA 1.536 53.003 52.037 -0.950 0.000 0.638 214 A CB -0.374 17.810 19.000 -1.360 0.000 0.812 214 A HN 0.397 nan 8.150 nan 0.000 0.446 215 M N -1.297 118.184 119.600 -0.199 0.000 2.132 215 M HA -0.073 4.408 4.480 0.003 0.000 0.263 215 M C 2.171 178.540 176.300 0.115 0.000 1.065 215 M CA 1.291 56.523 55.300 -0.115 0.000 1.122 215 M CB -0.340 32.099 32.600 -0.269 0.000 1.365 215 M HN 0.462 nan 8.290 nan 0.000 0.411 216 L N 0.744 122.160 121.223 0.322 0.000 2.027 216 L HA -0.195 4.147 4.340 0.003 0.000 0.206 216 L C 1.797 178.818 176.870 0.252 0.000 1.074 216 L CA 1.978 57.086 54.840 0.447 0.000 0.745 216 L CB -0.712 41.534 42.059 0.313 0.000 0.898 216 L HN 0.215 nan 8.230 nan 0.000 0.433 217 D N -0.333 120.203 120.400 0.227 0.000 2.221 217 D HA -0.209 4.433 4.640 0.003 0.000 0.204 217 D C 2.326 178.714 176.300 0.147 0.000 0.982 217 D CA 1.586 55.730 54.000 0.240 0.000 0.857 217 D CB -0.007 41.068 40.800 0.458 0.000 0.934 217 D HN 0.459 nan 8.370 nan 0.000 0.475 218 I N 0.426 121.058 120.570 0.105 0.000 2.286 218 I HA -0.199 3.973 4.170 0.003 0.000 0.245 218 I C 2.280 178.380 176.117 -0.030 0.000 1.104 218 I CA 0.489 61.765 61.300 -0.040 0.000 1.397 218 I CB 0.088 38.071 38.000 -0.027 0.000 1.072 218 I HN -0.126 nan 8.210 nan 0.000 0.417 219 V N 0.695 120.732 119.914 0.206 0.000 2.490 219 V HA -0.255 3.867 4.120 0.003 0.000 0.250 219 V C 2.347 178.599 176.094 0.263 0.000 1.061 219 V CA 1.588 64.148 62.300 0.434 0.000 1.064 219 V CB -0.779 31.319 31.823 0.458 0.000 0.670 219 V HN 0.372 nan 8.190 nan 0.000 0.461 220 K N 0.264 120.752 120.400 0.147 0.000 2.103 220 K HA -0.137 4.185 4.320 0.003 0.000 0.204 220 K C 2.368 178.989 176.600 0.036 0.000 1.052 220 K CA 1.148 57.495 56.287 0.100 0.000 0.945 220 K CB -0.166 32.395 32.500 0.102 0.000 0.722 220 K HN 0.240 nan 8.250 nan 0.000 0.443 221 R N 0.398 120.887 120.500 -0.019 0.000 2.193 221 R HA -0.111 4.231 4.340 0.003 0.000 0.229 221 R C 0.959 177.367 176.300 0.180 0.000 1.110 221 R CA 1.408 57.518 56.100 0.018 0.000 0.988 221 R CB -0.160 30.094 30.300 -0.076 0.000 0.871 221 R HN 0.323 nan 8.270 nan 0.000 0.458 222 Y N -0.030 120.035 120.300 -0.392 0.000 2.607 222 Y HA 0.228 4.779 4.550 0.002 0.000 0.266 222 Y C 0.008 175.454 175.900 -0.758 0.000 1.178 222 Y CA -0.910 56.731 58.100 -0.766 0.000 1.226 222 Y CB 0.432 37.926 38.460 -1.609 0.000 1.144 222 Y HN 0.072 nan 8.280 nan 0.000 0.528 223 N N 0.583 119.176 118.700 -0.179 0.000 2.738 223 N HA -0.200 4.542 4.740 0.003 0.000 0.249 223 N C -1.417 174.123 175.510 0.050 0.000 1.047 223 N CA 0.765 53.780 53.050 -0.059 0.000 0.707 223 N CB -1.066 37.384 38.487 -0.062 0.000 0.937 223 N HN 0.414 nan 8.380 nan 0.000 0.545 224 W N 0.071 121.467 121.300 0.160 0.000 2.433 224 W HA 0.298 4.958 4.660 0.001 0.000 0.315 224 W C 1.743 178.342 176.519 0.134 0.000 1.087 224 W CA -0.294 57.148 57.345 0.161 0.000 1.205 224 W CB 0.802 30.370 29.460 0.180 0.000 1.288 224 W HN 0.098 nan 8.180 nan 0.000 0.504 225 T N -1.068 113.730 114.554 0.406 0.000 3.033 225 T HA 0.089 4.440 4.350 0.003 0.000 0.248 225 T C -0.012 174.702 174.700 0.025 0.000 1.040 225 T CA 0.814 63.047 62.100 0.221 0.000 1.133 225 T CB -0.051 69.004 68.868 0.312 0.000 0.895 225 T HN 0.130 nan 8.240 nan 0.000 0.465 226 Y N 2.440 122.827 120.300 0.146 0.000 2.328 226 Y HA 0.617 5.170 4.550 0.005 0.000 0.336 226 Y C -0.263 175.683 175.900 0.076 0.000 0.960 226 Y CA -1.506 56.657 58.100 0.105 0.000 1.134 226 Y CB 1.993 40.506 38.460 0.089 0.000 1.166 226 Y HN 0.197 nan 8.280 nan 0.000 0.464 227 V N -0.612 119.408 119.914 0.177 0.000 2.914 227 V HA 0.699 4.821 4.120 0.003 0.000 0.314 227 V C -0.201 175.975 176.094 0.135 0.000 1.084 227 V CA -0.980 61.394 62.300 0.123 0.000 0.963 227 V CB 1.827 33.727 31.823 0.128 0.000 1.025 227 V HN 0.629 nan 8.190 nan 0.000 0.432 228 S N 1.741 117.494 115.700 0.089 0.000 2.601 228 S HA 0.768 5.240 4.470 0.003 0.000 0.271 228 S C 0.186 174.820 174.600 0.057 0.000 1.305 228 S CA 0.105 58.357 58.200 0.086 0.000 1.022 228 S CB 1.324 64.550 63.200 0.044 0.000 0.940 228 S HN 1.569 nan 8.310 nan 0.000 0.525 229 A N 2.777 125.624 122.820 0.044 0.000 2.323 229 A HA 0.666 4.988 4.320 0.003 0.000 0.305 229 A C -0.777 176.815 177.584 0.014 0.000 1.275 229 A CA -0.551 51.523 52.037 0.061 0.000 0.804 229 A CB 0.441 19.516 19.000 0.125 0.000 1.152 229 A HN 0.571 nan 8.150 nan 0.000 0.487 230 V N 3.549 123.476 119.914 0.022 0.000 2.769 230 V HA 0.772 4.894 4.120 0.003 0.000 0.312 230 V C -0.297 175.852 176.094 0.091 0.000 1.061 230 V CA -0.457 61.830 62.300 -0.023 0.000 0.931 230 V CB 1.862 33.664 31.823 -0.034 0.000 1.010 230 V HN 1.220 nan 8.190 nan 0.000 0.433 231 H N -0.269 118.841 119.070 0.066 0.000 2.981 231 H HA 0.610 5.168 4.556 0.003 0.000 0.327 231 H C -0.624 174.774 175.328 0.117 0.000 1.342 231 H CA -0.710 55.415 56.048 0.128 0.000 1.123 231 H CB 1.027 30.871 29.762 0.137 0.000 1.851 231 H HN 0.422 nan 8.280 nan 0.000 0.531 232 T N 0.708 115.493 114.554 0.385 0.000 2.898 232 T HA 0.128 4.480 4.350 0.003 0.000 0.301 232 T C 0.022 174.944 174.700 0.370 0.000 1.049 232 T CA -0.367 61.908 62.100 0.292 0.000 1.095 232 T CB 0.610 69.640 68.868 0.271 0.000 0.976 232 T HN 0.584 nan 8.240 nan 0.000 0.539 233 E N 0.175 120.509 120.200 0.224 0.000 2.283 233 E HA 0.510 4.862 4.350 0.003 0.000 0.278 233 E C 0.406 177.163 176.600 0.262 0.000 1.027 233 E CA -0.003 56.479 56.400 0.137 0.000 0.843 233 E CB 0.430 29.966 29.700 -0.272 0.000 1.062 233 E HN 0.881 nan 8.360 nan 0.000 0.401 234 G N 3.292 112.200 108.800 0.180 0.000 2.298 234 G HA2 -0.228 3.734 3.960 0.003 0.000 0.309 234 G HA3 -0.228 3.734 3.960 0.003 0.000 0.309 234 G C 0.245 175.209 174.900 0.107 0.000 1.279 234 G CA -0.079 45.133 45.100 0.186 0.000 1.042 234 G HN 0.554 nan 8.290 nan 0.000 0.480 235 N N -0.841 117.921 118.700 0.103 0.000 2.080 235 N HA -0.099 4.642 4.740 0.003 0.000 0.189 235 N C 1.955 177.479 175.510 0.023 0.000 1.036 235 N CA 2.477 55.555 53.050 0.047 0.000 0.846 235 N CB -0.387 38.132 38.487 0.053 0.000 1.015 235 N HN 0.626 nan 8.380 nan 0.000 0.423 236 Y N 1.126 121.416 120.300 -0.017 0.000 2.014 236 Y HA -0.176 4.376 4.550 0.004 0.000 0.270 236 Y C 2.431 178.246 175.900 -0.141 0.000 1.145 236 Y CA 2.579 60.661 58.100 -0.030 0.000 1.106 236 Y CB -0.967 37.531 38.460 0.063 0.000 0.968 236 Y HN 0.104 nan 8.280 nan 0.000 0.484 237 G N -0.212 108.764 108.800 0.294 0.000 2.628 237 G HA2 -0.350 3.612 3.960 0.003 0.000 0.217 237 G HA3 -0.350 3.612 3.960 0.003 0.000 0.217 237 G C 1.486 176.150 174.900 -0.394 0.000 1.240 237 G CA 1.355 46.527 45.100 0.121 0.000 0.792 237 G HN 0.554 nan 8.290 nan 0.000 0.593 238 E N 0.508 120.529 120.200 -0.299 0.000 2.049 238 E HA -0.227 4.125 4.350 0.003 0.000 0.198 238 E C 3.011 179.359 176.600 -0.420 0.000 1.007 238 E CA 1.673 57.842 56.400 -0.386 0.000 0.809 238 E CB -0.302 29.291 29.700 -0.179 0.000 0.749 238 E HN 0.562 nan 8.360 nan 0.000 0.450 239 S N 0.563 116.040 115.700 -0.372 0.000 2.404 239 S HA -0.250 4.222 4.470 0.003 0.000 0.230 239 S C 2.242 176.520 174.600 -0.535 0.000 1.046 239 S CA 1.647 59.618 58.200 -0.380 0.000 1.135 239 S CB -1.478 61.516 63.200 -0.343 0.000 1.056 239 S HN 0.369 nan 8.310 nan 0.000 0.426 240 G N 1.636 109.850 108.800 -0.977 0.000 2.514 240 G HA2 -0.261 3.701 3.960 0.003 0.000 0.217 240 G HA3 -0.261 3.701 3.960 0.003 0.000 0.217 240 G C 1.460 175.884 174.900 -0.794 0.000 1.198 240 G CA 1.583 45.840 45.100 -1.405 0.000 0.780 240 G HN 0.516 nan 8.290 nan 0.000 0.565 241 M N 1.009 120.154 119.600 -0.758 0.000 2.080 241 M HA -0.053 4.429 4.480 0.003 0.000 0.260 241 M C 1.902 178.123 176.300 -0.132 0.000 1.068 241 M CA 2.019 57.169 55.300 -0.251 0.000 1.109 241 M CB -0.758 31.605 32.600 -0.395 0.000 1.342 241 M HN 0.189 nan 8.290 nan 0.000 0.405 242 D N -0.277 119.978 120.400 -0.242 0.000 2.190 242 D HA -0.136 4.505 4.640 0.003 0.000 0.200 242 D C 1.805 178.050 176.300 -0.091 0.000 0.992 242 D CA 1.769 55.680 54.000 -0.149 0.000 0.854 242 D CB -0.139 40.560 40.800 -0.169 0.000 0.936 242 D HN 0.547 nan 8.370 nan 0.000 0.462 243 A N -0.834 121.929 122.820 -0.095 0.000 1.975 243 A HA 0.008 4.329 4.320 0.003 0.000 0.215 243 A C 1.873 179.485 177.584 0.047 0.000 1.170 243 A CA 0.303 52.321 52.037 -0.033 0.000 0.656 243 A CB -0.594 18.380 19.000 -0.043 0.000 0.821 243 A HN 0.245 nan 8.150 nan 0.000 0.449 244 F N 0.968 120.891 119.950 -0.045 0.000 2.039 244 F HA -0.072 4.460 4.527 0.008 0.000 0.294 244 F C 2.164 177.963 175.800 -0.001 0.000 1.130 244 F CA 2.002 60.009 58.000 0.013 0.000 1.189 244 F CB -0.288 38.756 39.000 0.074 0.000 0.983 244 F HN 0.037 nan 8.300 nan 0.000 0.471 245 K N -0.029 120.415 120.400 0.073 0.000 2.144 245 K HA -0.311 4.010 4.320 0.003 0.000 0.209 245 K C 2.163 178.684 176.600 -0.132 0.000 1.047 245 K CA 2.183 58.445 56.287 -0.041 0.000 0.927 245 K CB -0.394 32.119 32.500 0.022 0.000 0.716 245 K HN 0.517 nan 8.250 nan 0.000 0.454 246 E N 0.719 120.857 120.200 -0.104 0.000 2.060 246 E HA -0.065 4.287 4.350 0.003 0.000 0.189 246 E C 2.111 178.636 176.600 -0.124 0.000 0.974 246 E CA 0.173 56.516 56.400 -0.095 0.000 0.808 246 E CB 0.040 29.703 29.700 -0.061 0.000 0.768 246 E HN 0.198 nan 8.360 nan 0.000 0.453 247 L N 0.573 121.715 121.223 -0.134 0.000 2.261 247 L HA -0.163 4.179 4.340 0.003 0.000 0.216 247 L C 2.296 179.031 176.870 -0.224 0.000 1.114 247 L CA 1.068 55.831 54.840 -0.130 0.000 0.777 247 L CB -0.181 41.832 42.059 -0.076 0.000 0.910 247 L HN 0.228 nan 8.230 nan 0.000 0.440 248 A N -0.754 121.826 122.820 -0.399 0.000 1.903 248 A HA -0.016 4.305 4.320 0.003 0.000 0.213 248 A C 2.411 179.853 177.584 -0.238 0.000 1.185 248 A CA 1.065 52.825 52.037 -0.462 0.000 0.628 248 A CB -0.588 17.936 19.000 -0.794 0.000 0.830 248 A HN 0.421 nan 8.150 nan 0.000 0.446 249 A N -0.509 122.200 122.820 -0.185 0.000 2.019 249 A HA -0.189 4.133 4.320 0.003 0.000 0.219 249 A C 2.084 179.618 177.584 -0.084 0.000 1.164 249 A CA 1.648 53.616 52.037 -0.114 0.000 0.644 249 A CB -0.441 18.508 19.000 -0.087 0.000 0.805 249 A HN 0.682 nan 8.150 nan 0.000 0.449 250 Q N -0.793 118.957 119.800 -0.084 0.000 2.008 250 Q HA -0.099 4.243 4.340 0.003 0.000 0.196 250 Q C 1.679 177.652 176.000 -0.044 0.000 0.973 250 Q CA 1.093 56.864 55.803 -0.053 0.000 0.826 250 Q CB -0.206 28.506 28.738 -0.043 0.000 0.894 250 Q HN 0.528 nan 8.270 nan 0.000 0.439 251 E N -0.699 119.470 120.200 -0.051 0.000 2.401 251 E HA -0.116 4.236 4.350 0.003 0.000 0.199 251 E C 1.146 177.730 176.600 -0.027 0.000 1.023 251 E CA 1.054 57.437 56.400 -0.028 0.000 0.859 251 E CB 0.359 30.046 29.700 -0.022 0.000 0.780 251 E HN 0.601 nan 8.360 nan 0.000 0.523 252 G N 0.486 109.256 108.800 -0.049 0.000 2.436 252 G HA2 -0.248 3.713 3.960 0.003 0.000 0.204 252 G HA3 -0.248 3.713 3.960 0.003 0.000 0.204 252 G C 0.196 175.053 174.900 -0.071 0.000 1.026 252 G CA -0.058 45.016 45.100 -0.044 0.000 0.658 252 G HN 0.244 nan 8.290 nan 0.000 0.499 253 L N 2.393 123.572 121.223 -0.073 0.000 2.628 253 L HA 0.402 4.743 4.340 0.003 0.000 0.292 253 L C 0.601 177.377 176.870 -0.157 0.000 1.250 253 L CA 0.270 55.056 54.840 -0.091 0.000 0.892 253 L CB 0.381 42.408 42.059 -0.054 0.000 1.138 253 L HN 0.389 nan 8.230 nan 0.000 0.502 254 C N 6.944 126.074 119.300 -0.283 0.000 2.225 254 C HA 0.350 4.812 4.460 0.003 0.000 0.328 254 C C 0.264 175.099 174.990 -0.257 0.000 1.187 254 C CA -1.151 57.656 59.018 -0.351 0.000 1.665 254 C CB -0.694 26.649 27.740 -0.662 0.000 2.253 254 C HN 0.474 nan 8.230 nan 0.000 0.497 255 I N 4.508 125.026 120.570 -0.086 0.000 2.578 255 I HA 0.078 4.249 4.170 0.003 0.000 0.286 255 I C 1.247 177.412 176.117 0.081 0.000 1.126 255 I CA 0.478 61.791 61.300 0.022 0.000 1.380 255 I CB -0.666 37.355 38.000 0.036 0.000 1.408 255 I HN 0.818 nan 8.210 nan 0.000 0.532 256 A N 7.373 130.296 122.820 0.170 0.000 3.141 256 A HA -0.046 4.276 4.320 0.003 0.000 0.158 256 A C 0.558 178.254 177.584 0.187 0.000 1.606 256 A CA 0.289 52.479 52.037 0.254 0.000 1.052 256 A CB -0.589 18.598 19.000 0.311 0.000 1.645 256 A HN 0.743 nan 8.150 nan 0.000 0.778 257 H N -0.353 118.777 119.070 0.100 0.000 2.948 257 H HA 0.383 4.940 4.556 0.003 0.000 0.351 257 H C -0.131 175.226 175.328 0.050 0.000 1.079 257 H CA 1.250 57.335 56.048 0.060 0.000 1.407 257 H CB 0.343 30.130 29.762 0.041 0.000 1.373 257 H HN 0.518 nan 8.280 nan 0.000 0.605 258 S N 3.974 119.205 115.700 -0.782 0.000 2.677 258 S HA 0.324 4.795 4.470 0.003 0.000 0.283 258 S C -1.684 172.598 174.600 -0.530 0.000 1.159 258 S CA -0.869 57.058 58.200 -0.456 0.000 1.001 258 S CB 0.921 64.023 63.200 -0.163 0.000 1.032 258 S HN 0.781 nan 8.310 nan 0.000 0.487 259 D N 1.909 122.100 120.400 -0.348 0.000 2.559 259 D HA 0.552 5.194 4.640 0.003 0.000 0.250 259 D C -1.467 174.629 176.300 -0.340 0.000 1.135 259 D CA -0.382 53.467 54.000 -0.251 0.000 0.955 259 D CB 2.191 42.924 40.800 -0.111 0.000 1.442 259 D HN 0.732 nan 8.370 nan 0.000 0.471 260 K N 0.829 121.033 120.400 -0.328 0.000 2.525 260 K HA 0.691 5.012 4.320 0.003 0.000 0.254 260 K C -1.615 174.819 176.600 -0.277 0.000 0.934 260 K CA -0.853 55.138 56.287 -0.493 0.000 0.802 260 K CB 2.091 34.303 32.500 -0.480 0.000 1.295 260 K HN 0.428 nan 8.250 nan 0.000 0.433 261 I N 2.280 122.717 120.570 -0.221 0.000 2.827 261 I HA 0.368 4.539 4.170 0.003 0.000 0.298 261 I C -1.450 174.636 176.117 -0.052 0.000 1.235 261 I CA -1.089 60.103 61.300 -0.179 0.000 1.021 261 I CB 1.988 39.861 38.000 -0.211 0.000 1.259 261 I HN 0.824 nan 8.210 nan 0.000 0.427 262 Y N 4.394 124.599 120.300 -0.158 0.000 2.359 262 Y HA 0.054 4.606 4.550 0.003 0.000 0.330 262 Y C 1.633 177.459 175.900 -0.122 0.000 1.143 262 Y CA -0.430 57.605 58.100 -0.108 0.000 1.318 262 Y CB 1.606 40.003 38.460 -0.105 0.000 1.234 262 Y HN 0.664 nan 8.280 nan 0.000 0.522 263 S N 1.896 117.673 115.700 0.128 0.000 2.383 263 S HA -0.242 4.230 4.470 0.003 0.000 0.229 263 S C 0.795 175.421 174.600 0.044 0.000 1.030 263 S CA 1.699 59.954 58.200 0.093 0.000 1.002 263 S CB -0.397 62.824 63.200 0.035 0.000 0.829 263 S HN 0.742 nan 8.310 nan 0.000 0.467 264 N N 1.275 119.947 118.700 -0.047 0.000 2.466 264 N HA 0.457 5.199 4.740 0.003 0.000 0.251 264 N C -0.427 175.044 175.510 -0.066 0.000 1.164 264 N CA -0.014 52.998 53.050 -0.064 0.000 0.888 264 N CB 0.210 38.622 38.487 -0.124 0.000 1.177 264 N HN 0.252 nan 8.380 nan 0.000 0.498 265 A N -0.297 122.460 122.820 -0.105 0.000 2.295 265 A HA 0.784 5.106 4.320 0.003 0.000 0.318 265 A C 0.856 178.347 177.584 -0.155 0.000 1.134 265 A CA -0.553 51.382 52.037 -0.169 0.000 0.827 265 A CB 0.351 19.161 19.000 -0.317 0.000 1.136 265 A HN 0.341 nan 8.150 nan 0.000 0.493 266 G N -0.365 108.375 108.800 -0.101 0.000 2.636 266 G HA2 0.326 4.288 3.960 0.003 0.000 0.246 266 G HA3 0.326 4.288 3.960 0.003 0.000 0.246 266 G C 0.425 175.333 174.900 0.013 0.000 1.216 266 G CA -0.047 45.035 45.100 -0.029 0.000 0.854 266 G HN 0.837 nan 8.290 nan 0.000 0.572 267 E N 0.069 120.320 120.200 0.085 0.000 2.171 267 E HA -0.158 4.193 4.350 0.003 0.000 0.197 267 E C 2.281 178.942 176.600 0.101 0.000 0.997 267 E CA 0.887 57.373 56.400 0.144 0.000 0.810 267 E CB 0.055 29.812 29.700 0.095 0.000 0.738 267 E HN 0.377 nan 8.360 nan 0.000 0.467 268 K N 0.569 120.991 120.400 0.038 0.000 2.009 268 K HA -0.103 4.219 4.320 0.003 0.000 0.210 268 K C 2.390 178.988 176.600 -0.004 0.000 1.049 268 K CA 1.098 57.394 56.287 0.016 0.000 0.929 268 K CB -0.454 32.044 32.500 -0.004 0.000 0.714 268 K HN -0.000 nan 8.250 nan 0.000 0.440 269 S N 1.002 116.661 115.700 -0.068 0.000 2.365 269 S HA -0.145 4.326 4.470 0.003 0.000 0.225 269 S C 1.968 176.492 174.600 -0.127 0.000 1.039 269 S CA 1.538 59.647 58.200 -0.151 0.000 1.033 269 S CB -0.483 62.543 63.200 -0.290 0.000 0.887 269 S HN 0.239 nan 8.310 nan 0.000 0.447 270 F N 1.841 121.774 119.950 -0.028 0.000 2.146 270 F HA -0.116 4.412 4.527 0.002 0.000 0.298 270 F C 2.514 178.296 175.800 -0.030 0.000 1.096 270 F CA 0.901 58.877 58.000 -0.039 0.000 1.275 270 F CB -0.303 38.664 39.000 -0.054 0.000 1.008 270 F HN 0.128 nan 8.300 nan 0.000 0.480 271 D N 0.029 120.535 120.400 0.176 0.000 2.133 271 D HA -0.218 4.424 4.640 0.003 0.000 0.195 271 D C 2.193 178.533 176.300 0.066 0.000 0.997 271 D CA 1.143 55.201 54.000 0.097 0.000 0.840 271 D CB -0.472 40.368 40.800 0.067 0.000 0.947 271 D HN 0.220 nan 8.370 nan 0.000 0.452 272 R N 0.185 120.714 120.500 0.047 0.000 2.120 272 R HA -0.137 4.205 4.340 0.003 0.000 0.234 272 R C 2.302 178.622 176.300 0.033 0.000 1.123 272 R CA 0.631 56.746 56.100 0.025 0.000 0.975 272 R CB -0.199 30.103 30.300 0.004 0.000 0.866 272 R HN 0.119 nan 8.270 nan 0.000 0.446 273 L N 0.495 121.752 121.223 0.058 0.000 2.044 273 L HA -0.090 4.252 4.340 0.003 0.000 0.205 273 L C 1.933 178.833 176.870 0.051 0.000 1.075 273 L CA 1.488 56.373 54.840 0.074 0.000 0.747 273 L CB -0.676 41.457 42.059 0.123 0.000 0.903 273 L HN 0.199 nan 8.230 nan 0.000 0.435 274 L N -0.164 121.095 121.223 0.060 0.000 2.046 274 L HA -0.153 4.189 4.340 0.003 0.000 0.208 274 L C 2.689 179.586 176.870 0.045 0.000 1.077 274 L CA 1.631 56.498 54.840 0.045 0.000 0.747 274 L CB -0.738 41.359 42.059 0.065 0.000 0.896 274 L HN 0.273 nan 8.230 nan 0.000 0.432 275 R N -0.427 120.091 120.500 0.031 0.000 2.113 275 R HA -0.187 4.155 4.340 0.003 0.000 0.231 275 R C 2.221 178.498 176.300 -0.038 0.000 1.129 275 R CA 1.671 57.777 56.100 0.011 0.000 0.915 275 R CB -0.607 29.695 30.300 0.004 0.000 0.837 275 R HN 0.219 nan 8.270 nan 0.000 0.430 276 K N 0.955 121.303 120.400 -0.088 0.000 2.107 276 K HA -0.203 4.119 4.320 0.003 0.000 0.211 276 K C 2.169 178.486 176.600 -0.471 0.000 1.049 276 K CA 1.393 57.522 56.287 -0.264 0.000 0.927 276 K CB -0.573 31.801 32.500 -0.211 0.000 0.714 276 K HN 0.270 nan 8.250 nan 0.000 0.452 277 L N 0.173 121.236 121.223 -0.268 0.000 2.017 277 L HA -0.204 4.137 4.340 0.003 0.000 0.208 277 L C 2.723 179.630 176.870 0.061 0.000 1.073 277 L CA 1.337 56.075 54.840 -0.170 0.000 0.745 277 L CB -0.251 41.688 42.059 -0.200 0.000 0.894 277 L HN 0.217 nan 8.230 nan 0.000 0.432 278 R N -0.189 120.418 120.500 0.178 0.000 2.075 278 R HA -0.163 4.178 4.340 0.003 0.000 0.232 278 R C 2.134 178.475 176.300 0.070 0.000 1.126 278 R CA 1.374 57.610 56.100 0.228 0.000 0.963 278 R CB -0.251 30.132 30.300 0.139 0.000 0.858 278 R HN 0.436 nan 8.270 nan 0.000 0.435 279 E N 0.138 120.336 120.200 -0.004 0.000 2.130 279 E HA -0.187 4.165 4.350 0.003 0.000 0.196 279 E C 1.792 178.381 176.600 -0.019 0.000 0.998 279 E CA 0.939 57.323 56.400 -0.026 0.000 0.806 279 E CB 0.033 29.701 29.700 -0.054 0.000 0.738 279 E HN 0.126 nan 8.360 nan 0.000 0.459 280 R N 0.478 120.960 120.500 -0.030 0.000 2.323 280 R HA 0.086 4.428 4.340 0.003 0.000 0.198 280 R C 0.866 177.193 176.300 0.045 0.000 0.988 280 R CA 0.151 56.258 56.100 0.012 0.000 1.041 280 R CB -0.693 29.626 30.300 0.033 0.000 0.926 280 R HN 0.217 nan 8.270 nan 0.000 0.476 281 L N 2.305 123.563 121.223 0.058 0.000 2.483 281 L HA -0.018 4.324 4.340 0.003 0.000 0.277 281 L C -0.701 176.168 176.870 -0.001 0.000 1.248 281 L CA -0.629 54.238 54.840 0.044 0.000 0.825 281 L CB 0.213 42.279 42.059 0.012 0.000 1.096 281 L HN -0.006 nan 8.230 nan 0.000 0.512 282 P HA 0.039 nan 4.420 nan 0.000 0.255 282 P C 0.496 177.794 177.300 -0.003 0.000 1.248 282 P CA 0.547 63.640 63.100 -0.012 0.000 0.807 282 P CB 0.349 32.036 31.700 -0.022 0.000 1.150 283 K N 0.762 121.144 120.400 -0.030 0.000 2.044 283 K HA 0.107 4.428 4.320 0.003 0.000 0.204 283 K C 1.590 178.249 176.600 0.098 0.000 1.049 283 K CA 0.915 57.173 56.287 -0.050 0.000 0.945 283 K CB -0.330 32.020 32.500 -0.249 0.000 0.724 283 K HN -0.004 nan 8.250 nan 0.000 0.440 284 A N 2.312 125.205 122.820 0.121 0.000 2.900 284 A HA -0.017 4.304 4.320 0.003 0.000 0.246 284 A C 1.428 179.134 177.584 0.203 0.000 1.725 284 A CA 0.232 52.371 52.037 0.170 0.000 1.400 284 A CB -0.706 18.400 19.000 0.177 0.000 0.973 284 A HN 0.240 nan 8.150 nan 0.000 0.635 285 R N -0.366 120.212 120.500 0.131 0.000 2.080 285 R HA 0.058 4.400 4.340 0.003 0.000 0.222 285 R C -0.122 176.223 176.300 0.076 0.000 1.107 285 R CA 0.967 57.139 56.100 0.120 0.000 0.980 285 R CB 0.131 30.445 30.300 0.022 0.000 0.879 285 R HN 0.297 nan 8.270 nan 0.000 0.439 286 V N 2.580 122.432 119.914 -0.104 0.000 2.348 286 V HA 0.218 4.340 4.120 0.003 0.000 0.270 286 V C -0.414 175.614 176.094 -0.110 0.000 1.037 286 V CA -0.512 61.641 62.300 -0.244 0.000 0.872 286 V CB 1.418 32.866 31.823 -0.626 0.000 1.002 286 V HN -0.030 nan 8.190 nan 0.000 0.464 287 V N 6.373 126.232 119.914 -0.091 0.000 2.432 287 V HA 0.284 4.406 4.120 0.003 0.000 0.275 287 V C 0.144 176.185 176.094 -0.089 0.000 1.043 287 V CA -0.382 61.856 62.300 -0.102 0.000 0.925 287 V CB 1.802 33.498 31.823 -0.212 0.000 0.985 287 V HN 0.596 nan 8.190 nan 0.000 0.466 288 V N 4.927 124.791 119.914 -0.084 0.000 2.318 288 V HA 0.203 4.324 4.120 0.003 0.000 0.271 288 V C 0.153 176.187 176.094 -0.100 0.000 1.030 288 V CA -0.367 61.839 62.300 -0.157 0.000 0.844 288 V CB 1.134 32.770 31.823 -0.312 0.000 1.015 288 V HN 0.977 nan 8.190 nan 0.000 0.460 289 C N 6.374 125.639 119.300 -0.059 0.000 2.223 289 C HA 0.445 4.906 4.460 0.003 0.000 0.324 289 C C 0.388 175.401 174.990 0.038 0.000 1.196 289 C CA -0.697 58.342 59.018 0.035 0.000 1.628 289 C CB -0.899 26.887 27.740 0.076 0.000 2.229 289 C HN 0.839 nan 8.230 nan 0.000 0.486 290 F N 5.411 125.382 119.950 0.035 0.000 2.605 290 F HA 0.359 4.886 4.527 0.002 0.000 0.352 290 F C 0.459 176.412 175.800 0.255 0.000 1.236 290 F CA -0.133 57.924 58.000 0.095 0.000 1.267 290 F CB -0.216 38.786 39.000 0.003 0.000 1.632 290 F HN 0.577 nan 8.300 nan 0.000 0.639 291 C N 2.227 121.747 119.300 0.367 0.000 2.707 291 C HA 0.379 4.841 4.460 0.003 0.000 0.313 291 C C 0.282 175.332 174.990 0.100 0.000 1.209 291 C CA -1.163 58.010 59.018 0.259 0.000 1.635 291 C CB 1.576 29.401 27.740 0.141 0.000 2.206 291 C HN 0.607 nan 8.230 nan 0.000 0.485 292 E N 0.639 120.834 120.200 -0.009 0.000 2.410 292 E HA 0.235 4.587 4.350 0.003 0.000 0.255 292 E C 1.244 177.789 176.600 -0.091 0.000 1.194 292 E CA 0.388 56.690 56.400 -0.164 0.000 0.955 292 E CB 0.578 30.198 29.700 -0.133 0.000 0.988 292 E HN 0.879 nan 8.360 nan 0.000 0.461 293 G N 0.870 109.608 108.800 -0.103 0.000 2.553 293 G HA2 -0.304 3.658 3.960 0.003 0.000 0.218 293 G HA3 -0.304 3.658 3.960 0.003 0.000 0.218 293 G C 1.265 176.064 174.900 -0.169 0.000 1.195 293 G CA 1.072 46.111 45.100 -0.101 0.000 0.779 293 G HN 0.310 nan 8.290 nan 0.000 0.577 294 M N 0.575 120.100 119.600 -0.125 0.000 2.319 294 M HA 0.100 4.581 4.480 0.003 0.000 0.265 294 M C 2.670 178.903 176.300 -0.111 0.000 1.068 294 M CA 1.054 56.273 55.300 -0.134 0.000 1.118 294 M CB -0.856 31.703 32.600 -0.068 0.000 1.395 294 M HN 0.179 nan 8.290 nan 0.000 0.435 295 T N -0.164 114.381 114.554 -0.015 0.000 2.699 295 T HA -0.145 4.207 4.350 0.003 0.000 0.268 295 T C 1.910 176.530 174.700 -0.133 0.000 1.036 295 T CA 1.656 63.814 62.100 0.097 0.000 1.147 295 T CB -0.371 68.567 68.868 0.117 0.000 0.862 295 T HN 0.154 nan 8.240 nan 0.000 0.446 296 V N 1.389 121.155 119.914 -0.248 0.000 2.214 296 V HA -0.212 3.910 4.120 0.003 0.000 0.245 296 V C 2.609 178.333 176.094 -0.616 0.000 1.047 296 V CA 2.110 64.134 62.300 -0.460 0.000 0.998 296 V CB -0.635 30.779 31.823 -0.681 0.000 0.633 296 V HN 0.390 nan 8.190 nan 0.000 0.446 297 R N 0.193 120.321 120.500 -0.620 0.000 2.134 297 R HA -0.237 4.105 4.340 0.003 0.000 0.248 297 R C 2.283 178.117 176.300 -0.777 0.000 1.143 297 R CA 2.283 57.984 56.100 -0.664 0.000 0.957 297 R CB -1.016 28.987 30.300 -0.496 0.000 0.867 297 R HN 0.582 nan 8.270 nan 0.000 0.441 298 G N 1.248 109.569 108.800 -0.798 0.000 2.469 298 G HA2 -0.298 3.664 3.960 0.003 0.000 0.219 298 G HA3 -0.298 3.664 3.960 0.003 0.000 0.219 298 G C 1.320 175.251 174.900 -1.615 0.000 1.150 298 G CA 0.841 45.119 45.100 -1.370 0.000 0.763 298 G HN 0.372 nan 8.290 nan 0.000 0.561 299 L N 0.344 120.828 121.223 -1.231 0.000 2.201 299 L HA 0.156 4.497 4.340 0.003 0.000 0.212 299 L C 2.526 179.120 176.870 -0.461 0.000 1.105 299 L CA 1.174 55.600 54.840 -0.689 0.000 0.775 299 L CB -0.243 41.579 42.059 -0.395 0.000 0.913 299 L HN 0.232 nan 8.230 nan 0.000 0.440 300 L N -1.767 119.131 121.223 -0.541 0.000 2.095 300 L HA -0.098 4.244 4.340 0.003 0.000 0.204 300 L C 2.603 179.289 176.870 -0.306 0.000 1.080 300 L CA 1.174 55.781 54.840 -0.388 0.000 0.759 300 L CB -0.786 40.963 42.059 -0.517 0.000 0.914 300 L HN 0.244 nan 8.230 nan 0.000 0.439 301 S N -0.074 115.294 115.700 -0.553 0.000 2.399 301 S HA -0.167 4.305 4.470 0.003 0.000 0.231 301 S C 2.074 176.640 174.600 -0.057 0.000 1.022 301 S CA 1.235 59.313 58.200 -0.203 0.000 0.983 301 S CB -0.066 62.962 63.200 -0.287 0.000 0.803 301 S HN 0.442 nan 8.310 nan 0.000 0.480 302 A N 0.824 123.554 122.820 -0.150 0.000 2.015 302 A HA 0.089 4.411 4.320 0.003 0.000 0.219 302 A C 2.100 179.687 177.584 0.005 0.000 1.163 302 A CA 1.175 53.189 52.037 -0.038 0.000 0.646 302 A CB -0.450 18.532 19.000 -0.029 0.000 0.806 302 A HN 0.633 nan 8.150 nan 0.000 0.448 303 M N -1.672 117.928 119.600 -0.000 0.000 2.388 303 M HA -0.001 4.480 4.480 0.003 0.000 0.265 303 M C 2.200 178.531 176.300 0.051 0.000 1.088 303 M CA 1.188 56.514 55.300 0.043 0.000 1.134 303 M CB -0.096 32.536 32.600 0.053 0.000 1.384 303 M HN 0.370 nan 8.290 nan 0.000 0.447 304 R N 1.085 121.634 120.500 0.081 0.000 2.061 304 R HA -0.022 4.319 4.340 0.003 0.000 0.230 304 R C 2.044 178.363 176.300 0.033 0.000 1.140 304 R CA 1.843 57.983 56.100 0.068 0.000 0.940 304 R CB -0.319 30.061 30.300 0.133 0.000 0.839 304 R HN 0.182 nan 8.270 nan 0.000 0.429 305 R N -0.343 120.182 120.500 0.041 0.000 2.091 305 R HA -0.111 4.231 4.340 0.003 0.000 0.238 305 R C 1.871 178.183 176.300 0.020 0.000 1.136 305 R CA 1.480 57.596 56.100 0.027 0.000 0.959 305 R CB -0.570 29.750 30.300 0.033 0.000 0.856 305 R HN 0.181 nan 8.270 nan 0.000 0.437 306 L N 0.597 121.835 121.223 0.025 0.000 2.610 306 L HA 0.140 4.482 4.340 0.003 0.000 0.232 306 L C 1.009 177.885 176.870 0.011 0.000 1.149 306 L CA 1.161 56.013 54.840 0.020 0.000 0.872 306 L CB -0.357 41.719 42.059 0.030 0.000 0.992 306 L HN 0.435 nan 8.230 nan 0.000 0.447 307 G N -0.475 108.330 108.800 0.008 0.000 2.230 307 G HA2 -0.333 3.629 3.960 0.003 0.000 0.270 307 G HA3 -0.333 3.629 3.960 0.003 0.000 0.270 307 G C 0.634 175.530 174.900 -0.007 0.000 0.987 307 G CA 0.811 45.909 45.100 -0.003 0.000 0.664 307 G HN 0.752 nan 8.290 nan 0.000 0.539 308 V N -2.387 117.527 119.914 -0.001 0.000 3.096 308 V HA 0.663 4.785 4.120 0.003 0.000 0.306 308 V C 0.566 176.652 176.094 -0.013 0.000 1.088 308 V CA -0.258 62.033 62.300 -0.015 0.000 1.129 308 V CB 1.751 33.567 31.823 -0.012 0.000 1.014 308 V HN 0.734 nan 8.190 nan 0.000 0.486 309 V N 2.569 122.462 119.914 -0.035 0.000 2.668 309 V HA 0.684 4.805 4.120 0.003 0.000 0.304 309 V C 0.871 176.940 176.094 -0.042 0.000 1.071 309 V CA -0.106 62.179 62.300 -0.026 0.000 0.894 309 V CB 0.876 32.682 31.823 -0.027 0.000 1.008 309 V HN 1.645 nan 8.190 nan 0.000 0.425 310 G N 3.140 111.935 108.800 -0.008 0.000 2.410 310 G HA2 -0.251 3.711 3.960 0.003 0.000 0.286 310 G HA3 -0.251 3.711 3.960 0.003 0.000 0.286 310 G C 0.544 175.391 174.900 -0.088 0.000 0.884 310 G CA 1.094 46.194 45.100 -0.001 0.000 1.130 310 G HN 0.916 nan 8.290 nan 0.000 0.492 311 E N -1.343 118.700 120.200 -0.261 0.000 2.216 311 E HA 0.063 4.414 4.350 0.003 0.000 0.192 311 E C 0.543 176.856 176.600 -0.477 0.000 0.988 311 E CA 0.361 56.483 56.400 -0.463 0.000 0.834 311 E CB 0.162 29.394 29.700 -0.779 0.000 0.772 311 E HN 0.587 nan 8.360 nan 0.000 0.479 312 F N 0.424 120.373 119.950 -0.002 0.000 2.408 312 F HA 0.276 4.804 4.527 0.002 0.000 0.325 312 F C 0.382 176.179 175.800 -0.005 0.000 1.082 312 F CA -0.996 56.997 58.000 -0.012 0.000 1.032 312 F CB 1.443 40.440 39.000 -0.005 0.000 1.259 312 F HN -0.400 nan 8.300 nan 0.000 0.503 313 S N 2.312 118.122 115.700 0.183 0.000 2.640 313 S HA 0.598 5.069 4.470 0.003 0.000 0.320 313 S C -0.551 174.074 174.600 0.041 0.000 1.097 313 S CA -0.688 57.562 58.200 0.083 0.000 1.092 313 S CB 0.523 63.714 63.200 -0.017 0.000 0.988 313 S HN 0.341 nan 8.310 nan 0.000 0.470 314 L N 3.415 124.697 121.223 0.099 0.000 2.379 314 L HA 0.608 4.950 4.340 0.003 0.000 0.269 314 L C -0.409 176.468 176.870 0.011 0.000 1.084 314 L CA -0.684 54.213 54.840 0.095 0.000 0.802 314 L CB 0.816 43.053 42.059 0.296 0.000 1.175 314 L HN 0.532 nan 8.230 nan 0.000 0.448 315 I N 1.436 121.991 120.570 -0.024 0.000 2.503 315 I HA 0.360 4.531 4.170 0.003 0.000 0.282 315 I C 0.016 176.063 176.117 -0.117 0.000 1.059 315 I CA -0.252 60.986 61.300 -0.103 0.000 1.081 315 I CB 1.751 39.685 38.000 -0.110 0.000 1.210 315 I HN 0.615 nan 8.210 nan 0.000 0.450 316 G N 3.345 112.053 108.800 -0.153 0.000 2.432 316 G HA2 0.622 4.584 3.960 0.003 0.000 0.331 316 G HA3 0.622 4.584 3.960 0.003 0.000 0.331 316 G C -0.197 174.561 174.900 -0.236 0.000 1.170 316 G CA -0.425 44.638 45.100 -0.063 0.000 0.943 316 G HN 0.573 nan 8.290 nan 0.000 0.483 317 S N 0.186 115.704 115.700 -0.302 0.000 2.624 317 S HA 0.169 4.640 4.470 0.003 0.000 0.263 317 S C 1.248 175.722 174.600 -0.210 0.000 1.287 317 S CA 0.163 58.078 58.200 -0.475 0.000 0.990 317 S CB 1.339 63.983 63.200 -0.927 0.000 0.950 317 S HN 0.769 nan 8.310 nan 0.000 0.561 318 D N -0.060 120.215 120.400 -0.208 0.000 2.417 318 D HA -0.103 4.539 4.640 0.003 0.000 0.225 318 D C 1.439 177.729 176.300 -0.017 0.000 0.983 318 D CA 1.089 55.032 54.000 -0.096 0.000 0.949 318 D CB -0.989 39.770 40.800 -0.068 0.000 0.879 318 D HN 0.696 nan 8.370 nan 0.000 0.520 319 G N -0.259 108.538 108.800 -0.005 0.000 2.403 319 G HA2 -0.248 3.713 3.960 0.003 0.000 0.216 319 G HA3 -0.248 3.713 3.960 0.003 0.000 0.216 319 G C 1.215 176.148 174.900 0.056 0.000 1.154 319 G CA 0.466 45.529 45.100 -0.062 0.000 0.784 319 G HN 0.323 nan 8.290 nan 0.000 0.538 320 W N 1.226 122.454 121.300 -0.121 0.000 2.539 320 W HA 0.422 5.083 4.660 0.003 0.000 0.299 320 W C 1.733 178.169 176.519 -0.138 0.000 1.165 320 W CA 1.126 58.413 57.345 -0.097 0.000 1.400 320 W CB -0.650 28.771 29.460 -0.064 0.000 1.123 320 W HN 0.520 nan 8.180 nan 0.000 0.533 321 A N 1.582 124.389 122.820 -0.022 0.000 5.568 321 A HA -0.355 3.966 4.320 0.003 0.000 0.322 321 A C 0.705 178.006 177.584 -0.471 0.000 1.802 321 A CA 2.273 54.179 52.037 -0.218 0.000 0.727 321 A CB -2.012 16.901 19.000 -0.144 0.000 1.362 321 A HN 0.606 nan 8.150 nan 0.000 0.396 322 D N 0.244 120.288 120.400 -0.594 0.000 2.738 322 D HA 0.263 4.905 4.640 0.003 0.000 0.246 322 D C 0.066 175.783 176.300 -0.971 0.000 1.270 322 D CA -0.199 53.009 54.000 -1.321 0.000 0.833 322 D CB -0.483 39.903 40.800 -0.690 0.000 1.040 322 D HN 0.574 nan 8.370 nan 0.000 0.487 323 R N 1.152 121.375 120.500 -0.462 0.000 2.296 323 R HA 0.139 4.480 4.340 0.003 0.000 0.323 323 R C 0.443 176.838 176.300 0.159 0.000 1.067 323 R CA -0.327 55.721 56.100 -0.086 0.000 0.946 323 R CB 0.834 31.143 30.300 0.015 0.000 0.991 323 R HN 0.063 nan 8.270 nan 0.000 0.448 324 D N 3.412 123.934 120.400 0.204 0.000 2.182 324 D HA -0.197 4.445 4.640 0.003 0.000 0.201 324 D C 1.223 177.628 176.300 0.176 0.000 0.986 324 D CA 1.184 55.350 54.000 0.277 0.000 0.847 324 D CB 0.274 41.191 40.800 0.195 0.000 0.942 324 D HN 0.612 nan 8.370 nan 0.000 0.467 325 E N 1.400 121.664 120.200 0.105 0.000 2.097 325 E HA -0.148 4.204 4.350 0.003 0.000 0.196 325 E C 2.481 179.101 176.600 0.034 0.000 1.000 325 E CA 0.723 57.156 56.400 0.055 0.000 0.804 325 E CB -0.738 28.976 29.700 0.022 0.000 0.740 325 E HN 0.243 nan 8.360 nan 0.000 0.454 326 V N 2.318 122.254 119.914 0.037 0.000 2.379 326 V HA -0.148 3.974 4.120 0.003 0.000 0.245 326 V C 2.415 178.450 176.094 -0.099 0.000 1.044 326 V CA 1.699 63.951 62.300 -0.081 0.000 1.036 326 V CB -0.610 31.124 31.823 -0.148 0.000 0.664 326 V HN 0.356 nan 8.190 nan 0.000 0.453 327 I N -1.202 119.406 120.570 0.064 0.000 3.855 327 I HA 0.334 4.505 4.170 0.003 0.000 0.327 327 I C 0.657 176.850 176.117 0.127 0.000 1.359 327 I CA -0.283 61.060 61.300 0.070 0.000 1.142 327 I CB -0.324 37.770 38.000 0.157 0.000 1.041 327 I HN 0.090 nan 8.210 nan 0.000 0.403 328 E N 2.624 122.900 120.200 0.126 0.000 2.729 328 E HA 0.164 4.516 4.350 0.003 0.000 0.246 328 E C 1.479 178.169 176.600 0.150 0.000 0.984 328 E CA 1.548 58.023 56.400 0.126 0.000 0.951 328 E CB -0.118 29.643 29.700 0.101 0.000 0.914 328 E HN 0.627 nan 8.360 nan 0.000 0.509 329 G N 4.417 113.236 108.800 0.033 0.000 2.779 329 G HA2 -0.400 3.561 3.960 0.003 0.000 0.230 329 G HA3 -0.400 3.561 3.960 0.003 0.000 0.230 329 G C 0.641 175.406 174.900 -0.224 0.000 1.243 329 G CA 0.470 45.502 45.100 -0.112 0.000 0.769 329 G HN 0.608 nan 8.290 nan 0.000 0.516 330 Y N 2.585 122.819 120.300 -0.111 0.000 2.497 330 Y HA 0.348 4.900 4.550 0.003 0.000 0.345 330 Y C 2.162 177.938 175.900 -0.207 0.000 1.204 330 Y CA 0.995 59.007 58.100 -0.147 0.000 1.265 330 Y CB -0.293 38.075 38.460 -0.154 0.000 1.121 330 Y HN 0.483 nan 8.280 nan 0.000 0.493 331 E N -0.352 119.738 120.200 -0.184 0.000 2.219 331 E HA -0.195 4.156 4.350 0.003 0.000 0.198 331 E C 2.109 178.290 176.600 -0.698 0.000 0.998 331 E CA 1.671 57.789 56.400 -0.470 0.000 0.818 331 E CB -0.112 29.198 29.700 -0.649 0.000 0.741 331 E HN 0.517 nan 8.360 nan 0.000 0.477 332 V N -1.520 118.120 119.914 -0.456 0.000 2.492 332 V HA -0.057 4.065 4.120 0.003 0.000 0.241 332 V C 1.794 177.808 176.094 -0.133 0.000 1.041 332 V CA 0.795 62.903 62.300 -0.321 0.000 1.057 332 V CB -0.467 31.237 31.823 -0.199 0.000 0.711 332 V HN 0.018 nan 8.190 nan 0.000 0.468 333 E N 2.223 122.384 120.200 -0.064 0.000 2.171 333 E HA -0.180 4.172 4.350 0.003 0.000 0.197 333 E C 2.003 178.619 176.600 0.027 0.000 0.997 333 E CA 1.932 58.338 56.400 0.011 0.000 0.810 333 E CB -0.346 29.410 29.700 0.092 0.000 0.738 333 E HN 0.737 nan 8.360 nan 0.000 0.467 334 A N 1.227 124.055 122.820 0.013 0.000 2.390 334 A HA 0.010 4.332 4.320 0.003 0.000 0.232 334 A C 0.861 178.526 177.584 0.135 0.000 1.233 334 A CA -0.396 51.700 52.037 0.099 0.000 0.907 334 A CB -0.345 18.702 19.000 0.078 0.000 0.967 334 A HN 0.204 nan 8.150 nan 0.000 0.512 335 N N 0.364 119.067 118.700 0.006 0.000 2.440 335 N HA 0.270 5.011 4.740 0.003 0.000 0.265 335 N C 0.934 176.494 175.510 0.085 0.000 1.239 335 N CA 1.178 54.237 53.050 0.015 0.000 0.909 335 N CB 0.236 38.702 38.487 -0.035 0.000 1.066 335 N HN 0.408 nan 8.380 nan 0.000 0.474 336 G N 2.168 111.020 108.800 0.086 0.000 2.380 336 G HA2 -0.182 3.780 3.960 0.003 0.000 0.197 336 G HA3 -0.182 3.780 3.960 0.003 0.000 0.197 336 G C 0.437 175.382 174.900 0.074 0.000 1.001 336 G CA -0.151 45.005 45.100 0.093 0.000 0.668 336 G HN 0.892 nan 8.290 nan 0.000 0.483 337 G N 0.176 109.018 108.800 0.069 0.000 2.559 337 G HA2 0.434 4.396 3.960 0.003 0.000 0.235 337 G HA3 0.434 4.396 3.960 0.003 0.000 0.235 337 G C 0.056 174.852 174.900 -0.174 0.000 1.266 337 G CA 0.172 45.253 45.100 -0.032 0.000 0.847 337 G HN 0.666 nan 8.290 nan 0.000 0.583 338 I N 0.975 121.435 120.570 -0.183 0.000 2.404 338 I HA 0.416 4.587 4.170 0.003 0.000 0.293 338 I C 0.434 176.356 176.117 -0.324 0.000 0.992 338 I CA -0.549 60.649 61.300 -0.170 0.000 1.149 338 I CB 2.151 40.137 38.000 -0.024 0.000 1.315 338 I HN 0.658 nan 8.210 nan 0.000 0.446 339 T N 3.739 118.094 114.554 -0.331 0.000 2.906 339 T HA 0.598 4.950 4.350 0.003 0.000 0.295 339 T C -0.630 173.920 174.700 -0.250 0.000 1.075 339 T CA -0.793 61.070 62.100 -0.394 0.000 1.005 339 T CB 2.175 70.672 68.868 -0.617 0.000 1.136 339 T HN 0.161 nan 8.240 nan 0.000 0.498 340 I N 2.063 122.467 120.570 -0.277 0.000 2.330 340 I HA 0.431 4.602 4.170 0.003 0.000 0.286 340 I C 0.353 176.342 176.117 -0.212 0.000 1.025 340 I CA -0.742 60.407 61.300 -0.251 0.000 1.197 340 I CB 0.925 38.662 38.000 -0.437 0.000 1.358 340 I HN 0.781 nan 8.210 nan 0.000 0.467 341 K N 5.025 125.357 120.400 -0.113 0.000 2.087 341 K HA 0.431 4.752 4.320 0.003 0.000 0.255 341 K C -0.868 175.767 176.600 0.058 0.000 0.988 341 K CA -0.807 55.438 56.287 -0.070 0.000 0.915 341 K CB 1.437 33.874 32.500 -0.105 0.000 1.043 341 K HN 0.272 nan 8.250 nan 0.000 0.457 342 L N 3.798 125.083 121.223 0.103 0.000 2.268 342 L HA 0.145 4.487 4.340 0.003 0.000 0.289 342 L C -0.168 176.814 176.870 0.186 0.000 1.064 342 L CA 0.386 55.372 54.840 0.243 0.000 0.824 342 L CB 0.701 42.928 42.059 0.280 0.000 1.202 342 L HN 0.615 nan 8.230 nan 0.000 0.433 343 Q N 2.830 122.722 119.800 0.152 0.000 2.362 343 Q HA 0.020 4.362 4.340 0.003 0.000 0.305 343 Q C -0.581 175.412 176.000 -0.012 0.000 1.120 343 Q CA 0.658 56.492 55.803 0.051 0.000 1.011 343 Q CB 0.274 29.036 28.738 0.041 0.000 1.048 343 Q HN 0.656 nan 8.270 nan 0.000 0.386 344 S N 5.127 120.764 115.700 -0.105 0.000 2.387 344 S HA 0.334 4.806 4.470 0.003 0.000 0.211 344 S C -2.543 171.951 174.600 -0.175 0.000 1.055 344 S CA -1.177 56.856 58.200 -0.278 0.000 1.133 344 S CB 0.759 63.723 63.200 -0.393 0.000 1.235 344 S HN 0.441 nan 8.310 nan 0.000 0.425 345 P HA 0.244 nan 4.420 nan 0.000 0.272 345 P C -0.356 176.892 177.300 -0.086 0.000 1.230 345 P CA -0.411 62.644 63.100 -0.075 0.000 0.788 345 P CB 0.323 32.004 31.700 -0.031 0.000 0.949 346 E N -0.142 120.033 120.200 -0.042 0.000 2.390 346 E HA 0.263 4.614 4.350 0.003 0.000 0.261 346 E C -0.680 175.933 176.600 0.021 0.000 1.076 346 E CA -0.945 55.443 56.400 -0.020 0.000 0.905 346 E CB 0.286 29.996 29.700 0.016 0.000 0.984 346 E HN 0.037 nan 8.360 nan 0.000 0.427 347 V N 3.753 123.699 119.914 0.054 0.000 2.455 347 V HA 0.008 4.130 4.120 0.003 0.000 0.273 347 V C 1.631 177.824 176.094 0.166 0.000 1.045 347 V CA -0.405 61.962 62.300 0.111 0.000 0.976 347 V CB 0.847 32.758 31.823 0.147 0.000 0.993 347 V HN 0.696 nan 8.190 nan 0.000 0.475 348 R N 2.810 123.391 120.500 0.135 0.000 2.103 348 R HA -0.146 4.196 4.340 0.003 0.000 0.234 348 R C 2.549 178.949 176.300 0.168 0.000 1.132 348 R CA 2.251 58.432 56.100 0.135 0.000 0.925 348 R CB -0.755 29.611 30.300 0.109 0.000 0.842 348 R HN 0.796 nan 8.270 nan 0.000 0.430 349 S N 0.105 115.921 115.700 0.193 0.000 2.377 349 S HA -0.239 4.233 4.470 0.003 0.000 0.224 349 S C 1.985 176.696 174.600 0.186 0.000 1.042 349 S CA 1.895 60.228 58.200 0.222 0.000 1.086 349 S CB -0.720 62.678 63.200 0.329 0.000 0.995 349 S HN 0.401 nan 8.310 nan 0.000 0.428 350 F N 2.508 122.516 119.950 0.096 0.000 2.085 350 F HA -0.225 4.304 4.527 0.003 0.000 0.299 350 F C 1.916 177.791 175.800 0.124 0.000 1.096 350 F CA 2.518 60.542 58.000 0.041 0.000 1.227 350 F CB -1.034 38.031 39.000 0.107 0.000 0.983 350 F HN 0.266 nan 8.300 nan 0.000 0.482 351 D N 0.492 120.943 120.400 0.085 0.000 2.116 351 D HA -0.207 4.434 4.640 0.003 0.000 0.193 351 D C 1.965 178.184 176.300 -0.135 0.000 0.998 351 D CA 1.801 55.806 54.000 0.008 0.000 0.836 351 D CB -0.575 40.341 40.800 0.193 0.000 0.951 351 D HN 0.390 nan 8.370 nan 0.000 0.449 352 D N -0.957 119.414 120.400 -0.048 0.000 2.182 352 D HA -0.183 4.459 4.640 0.003 0.000 0.201 352 D C 1.906 178.151 176.300 -0.091 0.000 0.986 352 D CA 0.725 54.696 54.000 -0.048 0.000 0.847 352 D CB -0.275 40.540 40.800 0.024 0.000 0.942 352 D HN 0.369 nan 8.370 nan 0.000 0.467 353 Y N 0.217 120.342 120.300 -0.293 0.000 2.231 353 Y HA -0.096 4.455 4.550 0.003 0.000 0.294 353 Y C 2.017 177.751 175.900 -0.278 0.000 1.120 353 Y CA 0.790 58.706 58.100 -0.306 0.000 1.141 353 Y CB -0.573 37.541 38.460 -0.577 0.000 1.022 353 Y HN -0.125 nan 8.280 nan 0.000 0.523 354 F N 0.261 119.712 119.950 -0.832 0.000 2.293 354 F HA -0.080 4.449 4.527 0.003 0.000 0.300 354 F C 1.486 177.005 175.800 -0.468 0.000 1.086 354 F CA 1.327 58.849 58.000 -0.796 0.000 1.375 354 F CB -0.284 38.114 39.000 -1.003 0.000 1.045 354 F HN 0.102 nan 8.300 nan 0.000 0.516 355 L N -0.138 120.747 121.223 -0.563 0.000 2.162 355 L HA -0.034 4.307 4.340 0.003 0.000 0.205 355 L C 1.733 178.417 176.870 -0.310 0.000 1.086 355 L CA 0.843 55.389 54.840 -0.490 0.000 0.778 355 L CB -0.392 41.434 42.059 -0.389 0.000 0.928 355 L HN -0.134 nan 8.230 nan 0.000 0.446 356 K N 0.727 120.969 120.400 -0.264 0.000 2.589 356 K HA 0.150 4.472 4.320 0.003 0.000 0.204 356 K C -0.077 176.421 176.600 -0.170 0.000 1.029 356 K CA -0.011 56.180 56.287 -0.161 0.000 1.177 356 K CB -0.115 32.317 32.500 -0.114 0.000 0.902 356 K HN 0.243 nan 8.250 nan 0.000 0.501 357 L N 2.191 123.277 121.223 -0.227 0.000 2.361 357 L HA 0.127 4.469 4.340 0.003 0.000 0.278 357 L C 0.386 177.285 176.870 0.049 0.000 1.113 357 L CA -0.028 54.699 54.840 -0.188 0.000 0.849 357 L CB 0.390 42.322 42.059 -0.211 0.000 1.155 357 L HN 0.090 nan 8.230 nan 0.000 0.452 358 R N 2.334 122.791 120.500 -0.071 0.000 2.540 358 R HA 0.185 4.527 4.340 0.003 0.000 0.287 358 R C 0.690 176.902 176.300 -0.146 0.000 0.980 358 R CA -0.936 55.127 56.100 -0.061 0.000 0.966 358 R CB 1.497 31.743 30.300 -0.089 0.000 1.106 358 R HN 0.434 nan 8.270 nan 0.000 0.480 359 L N 1.976 123.010 121.223 -0.315 0.000 2.549 359 L HA -0.104 4.238 4.340 0.003 0.000 0.229 359 L C 0.742 177.510 176.870 -0.170 0.000 1.158 359 L CA 1.991 56.642 54.840 -0.316 0.000 0.842 359 L CB -0.431 41.093 42.059 -0.892 0.000 0.952 359 L HN 0.782 nan 8.230 nan 0.000 0.452 360 D N -4.521 115.782 120.400 -0.162 0.000 2.500 360 D HA -0.021 4.621 4.640 0.003 0.000 0.217 360 D C 1.461 177.698 176.300 -0.104 0.000 1.159 360 D CA 0.744 54.679 54.000 -0.108 0.000 0.828 360 D CB -0.062 40.684 40.800 -0.090 0.000 1.039 360 D HN 0.245 nan 8.370 nan 0.000 0.512 361 T N -3.108 111.368 114.554 -0.130 0.000 2.990 361 T HA 0.092 4.444 4.350 0.003 0.000 0.250 361 T C 0.604 175.215 174.700 -0.149 0.000 1.041 361 T CA -0.286 61.744 62.100 -0.116 0.000 1.010 361 T CB -0.498 68.311 68.868 -0.097 0.000 1.003 361 T HN 0.030 nan 8.240 nan 0.000 0.499 362 N N 2.615 121.177 118.700 -0.230 0.000 2.719 362 N HA 0.214 4.956 4.740 0.003 0.000 0.243 362 N C 1.061 176.435 175.510 -0.227 0.000 1.104 362 N CA 0.312 53.180 53.050 -0.303 0.000 0.981 362 N CB 1.048 39.160 38.487 -0.625 0.000 1.290 362 N HN 0.373 nan 8.380 nan 0.000 0.513 363 T N 0.442 114.899 114.554 -0.161 0.000 3.037 363 T HA -0.020 4.331 4.350 0.003 0.000 0.252 363 T C 1.594 176.228 174.700 -0.110 0.000 1.073 363 T CA 0.159 62.195 62.100 -0.107 0.000 1.091 363 T CB -0.117 68.697 68.868 -0.089 0.000 0.935 363 T HN 0.563 nan 8.240 nan 0.000 0.488 364 R N 1.114 121.495 120.500 -0.199 0.000 2.235 364 R HA 0.090 4.432 4.340 0.003 0.000 0.213 364 R C 0.735 177.010 176.300 -0.042 0.000 1.059 364 R CA 0.681 56.620 56.100 -0.269 0.000 0.997 364 R CB -0.526 29.335 30.300 -0.732 0.000 0.884 364 R HN 0.267 nan 8.270 nan 0.000 0.462 365 N N 1.977 120.723 118.700 0.076 0.000 2.485 365 N HA 0.137 4.878 4.740 0.003 0.000 0.243 365 N C -1.842 173.782 175.510 0.191 0.000 0.987 365 N CA -2.678 50.573 53.050 0.336 0.000 0.940 365 N CB 1.726 40.510 38.487 0.496 0.000 1.122 365 N HN -0.072 nan 8.380 nan 0.000 0.509 366 P HA -0.034 nan 4.420 nan 0.000 0.221 366 P C 1.064 178.372 177.300 0.013 0.000 1.150 366 P CA 0.861 63.883 63.100 -0.131 0.000 0.800 366 P CB 0.164 31.612 31.700 -0.419 0.000 0.787 367 W N -1.335 120.163 121.300 0.330 0.000 2.518 367 W HA 0.014 4.675 4.660 0.003 0.000 0.273 367 W C 2.019 178.790 176.519 0.420 0.000 1.247 367 W CA -0.093 57.454 57.345 0.337 0.000 1.288 367 W CB -1.493 28.147 29.460 0.300 0.000 1.107 367 W HN -0.097 nan 8.180 nan 0.000 0.586 368 F N 1.548 121.798 119.950 0.501 0.000 2.048 368 F HA -0.271 4.258 4.527 0.003 0.000 0.296 368 F C -0.418 175.650 175.800 0.447 0.000 1.109 368 F CA 2.594 60.920 58.000 0.545 0.000 1.214 368 F CB -1.981 37.247 39.000 0.380 0.000 0.963 368 F HN -0.228 nan 8.300 nan 0.000 0.491 369 P HA -0.271 nan 4.420 nan 0.000 0.216 369 P C 1.615 179.007 177.300 0.153 0.000 1.167 369 P CA 2.546 65.737 63.100 0.151 0.000 0.914 369 P CB -0.212 31.499 31.700 0.018 0.000 0.793 370 E N -1.522 118.826 120.200 0.247 0.000 2.038 370 E HA -0.244 4.107 4.350 0.003 0.000 0.195 370 E C 1.945 178.689 176.600 0.241 0.000 1.000 370 E CA 1.153 57.707 56.400 0.257 0.000 0.803 370 E CB -0.656 29.254 29.700 0.351 0.000 0.750 370 E HN 0.077 nan 8.360 nan 0.000 0.448 371 F N 1.571 121.594 119.950 0.122 0.000 2.011 371 F HA -0.287 4.241 4.527 0.003 0.000 0.296 371 F C 2.198 177.936 175.800 -0.102 0.000 1.144 371 F CA 2.274 60.276 58.000 0.004 0.000 1.185 371 F CB -1.124 37.867 39.000 -0.015 0.000 0.961 371 F HN 0.291 nan 8.300 nan 0.000 0.485 372 W N 1.942 122.669 121.300 -0.955 0.000 2.290 372 W HA -0.330 4.331 4.660 0.003 0.000 0.318 372 W C 2.254 178.335 176.519 -0.731 0.000 1.248 372 W CA 2.847 59.524 57.345 -1.112 0.000 1.263 372 W CB -0.804 28.291 29.460 -0.608 0.000 1.147 372 W HN 0.358 nan 8.180 nan 0.000 0.494 373 Q N -1.997 117.755 119.800 -0.081 0.000 2.167 373 Q HA -0.244 4.097 4.340 0.003 0.000 0.202 373 Q C 2.288 178.063 176.000 -0.375 0.000 0.970 373 Q CA 1.550 57.280 55.803 -0.122 0.000 0.855 373 Q CB -0.835 27.942 28.738 0.066 0.000 0.911 373 Q HN 0.469 nan 8.270 nan 0.000 0.438 374 H N 0.738 119.636 119.070 -0.287 0.000 2.470 374 H HA 0.007 4.564 4.556 0.003 0.000 0.289 374 H C 2.013 177.099 175.328 -0.402 0.000 1.033 374 H CA 1.050 56.989 56.048 -0.182 0.000 1.331 374 H CB 0.434 30.215 29.762 0.032 0.000 1.414 374 H HN 0.001 nan 8.280 nan 0.000 0.545 375 R N 0.255 120.284 120.500 -0.785 0.000 2.193 375 R HA -0.015 4.327 4.340 0.003 0.000 0.213 375 R C 0.903 176.613 176.300 -0.983 0.000 1.055 375 R CA 1.198 56.688 56.100 -1.018 0.000 0.995 375 R CB -0.664 28.632 30.300 -1.673 0.000 0.893 375 R HN 0.303 nan 8.270 nan 0.000 0.459 376 F N 0.277 119.811 119.950 -0.693 0.000 2.688 376 F HA 0.297 4.825 4.527 0.003 0.000 0.310 376 F C 0.079 175.532 175.800 -0.579 0.000 1.098 376 F CA -0.745 56.907 58.000 -0.580 0.000 1.228 376 F CB 0.509 39.145 39.000 -0.607 0.000 1.042 376 F HN -0.095 nan 8.300 nan 0.000 0.557 377 Q N 0.854 120.205 119.800 -0.749 0.000 2.468 377 Q HA -0.230 4.111 4.340 0.003 0.000 0.289 377 Q C -0.360 174.972 176.000 -1.113 0.000 1.299 377 Q CA 0.840 55.851 55.803 -1.319 0.000 0.838 377 Q CB -2.290 26.207 28.738 -0.401 0.000 1.195 377 Q HN 0.607 nan 8.270 nan 0.000 0.456 378 c N -1.824 116.242 118.600 -0.891 0.000 3.171 378 c HA 0.897 5.468 4.570 0.003 0.000 0.308 378 c C 0.162 174.227 174.090 -0.042 0.000 1.334 378 c CA -1.243 54.937 56.329 -0.249 0.000 1.473 378 c CB 2.312 44.771 42.510 -0.085 0.000 1.866 378 c HN 0.533 nan 8.230 nan 0.000 0.465 379 R N 1.238 121.812 120.500 0.124 0.000 2.758 379 R HA 0.839 5.180 4.340 0.003 0.000 0.265 379 R C -1.528 174.838 176.300 0.109 0.000 1.016 379 R CA -0.722 55.471 56.100 0.156 0.000 1.040 379 R CB 0.900 31.315 30.300 0.192 0.000 1.152 379 R HN 0.807 nan 8.270 nan 0.000 0.503 380 L N 1.592 122.873 121.223 0.097 0.000 2.294 380 L HA 0.378 4.719 4.340 0.003 0.000 0.283 380 L C -2.253 174.693 176.870 0.127 0.000 1.015 380 L CA -2.508 52.387 54.840 0.092 0.000 0.831 380 L CB 1.929 44.007 42.059 0.032 0.000 1.217 380 L HN 0.364 nan 8.230 nan 0.000 0.420 381 P HA -0.041 nan 4.420 nan 0.000 0.255 381 P C 0.708 178.066 177.300 0.095 0.000 1.173 381 P CA 0.648 63.801 63.100 0.089 0.000 0.780 381 P CB 0.362 32.100 31.700 0.063 0.000 0.758 382 G N 2.143 110.999 108.800 0.094 0.000 2.333 382 G HA2 -0.236 3.726 3.960 0.003 0.000 0.296 382 G HA3 -0.236 3.726 3.960 0.003 0.000 0.296 382 G C -0.096 174.859 174.900 0.092 0.000 1.059 382 G CA -0.336 44.810 45.100 0.076 0.000 1.050 382 G HN 0.698 nan 8.290 nan 0.000 0.508 383 H N -0.195 118.899 119.070 0.040 0.000 2.533 383 H HA 0.425 4.982 4.556 0.003 0.000 0.343 383 H C 1.764 177.120 175.328 0.046 0.000 1.160 383 H CA -0.526 55.546 56.048 0.041 0.000 1.218 383 H CB 1.138 30.931 29.762 0.052 0.000 1.566 383 H HN 0.073 nan 8.280 nan 0.000 0.522 384 L N 3.221 124.498 121.223 0.089 0.000 2.456 384 L HA -0.039 4.303 4.340 0.003 0.000 0.224 384 L C 0.891 177.925 176.870 0.273 0.000 1.148 384 L CA 0.928 55.850 54.840 0.137 0.000 0.825 384 L CB -0.100 41.976 42.059 0.028 0.000 0.937 384 L HN 0.394 nan 8.230 nan 0.000 0.450 385 L N -0.564 120.984 121.223 0.540 0.000 3.347 385 L HA 0.274 4.615 4.340 0.003 0.000 0.306 385 L C 0.340 177.282 176.870 0.119 0.000 1.301 385 L CA -0.208 54.786 54.840 0.256 0.000 0.985 385 L CB 0.472 42.643 42.059 0.187 0.000 1.400 385 L HN 0.093 nan 8.230 nan 0.000 0.601 386 E N 2.128 122.434 120.200 0.176 0.000 2.366 386 E HA 0.002 4.354 4.350 0.003 0.000 0.266 386 E C -0.242 176.433 176.600 0.125 0.000 1.015 386 E CA -0.127 56.350 56.400 0.128 0.000 0.906 386 E CB 0.710 30.506 29.700 0.160 0.000 0.979 386 E HN 0.205 nan 8.360 nan 0.000 0.443 387 N N 5.398 124.185 118.700 0.145 0.000 2.499 387 N HA 0.129 4.870 4.740 0.003 0.000 0.281 387 N C -1.900 173.706 175.510 0.160 0.000 1.098 387 N CA -1.756 51.400 53.050 0.176 0.000 0.979 387 N CB 1.470 40.127 38.487 0.284 0.000 1.121 387 N HN 0.373 nan 8.380 nan 0.000 0.466 388 P HA 0.078 nan 4.420 nan 0.000 0.238 388 P C 0.677 177.964 177.300 -0.023 0.000 1.183 388 P CA 0.330 63.459 63.100 0.049 0.000 0.813 388 P CB 0.633 32.351 31.700 0.029 0.000 0.944 389 N N -0.131 118.481 118.700 -0.147 0.000 2.258 389 N HA -0.083 4.659 4.740 0.003 0.000 0.187 389 N C 0.610 175.865 175.510 -0.424 0.000 1.012 389 N CA 0.891 53.719 53.050 -0.371 0.000 0.870 389 N CB -0.386 37.710 38.487 -0.651 0.000 0.977 389 N HN 0.236 nan 8.380 nan 0.000 0.434 390 F N 0.254 120.227 119.950 0.037 0.000 2.375 390 F HA 0.238 4.766 4.527 0.003 0.000 0.317 390 F C 1.739 177.555 175.800 0.026 0.000 1.124 390 F CA -0.615 57.401 58.000 0.028 0.000 1.050 390 F CB 0.919 39.937 39.000 0.029 0.000 1.314 390 F HN -0.353 nan 8.300 nan 0.000 0.511 391 K N 0.220 120.774 120.400 0.257 0.000 2.329 391 K HA 0.106 4.428 4.320 0.003 0.000 0.198 391 K C -0.217 176.447 176.600 0.107 0.000 1.085 391 K CA 0.528 56.895 56.287 0.133 0.000 0.961 391 K CB 0.372 32.933 32.500 0.102 0.000 0.971 391 K HN 0.581 nan 8.250 nan 0.000 0.502 392 K N 0.369 120.835 120.400 0.110 0.000 2.267 392 K HA 0.458 4.780 4.320 0.003 0.000 0.246 392 K C -0.141 176.495 176.600 0.060 0.000 0.954 392 K CA -0.782 55.543 56.287 0.064 0.000 0.824 392 K CB 2.227 34.747 32.500 0.034 0.000 1.167 392 K HN -0.360 nan 8.250 nan 0.000 0.431 393 V N 1.402 121.344 119.914 0.048 0.000 2.775 393 V HA 0.036 4.158 4.120 0.003 0.000 0.299 393 V C 0.065 176.185 176.094 0.043 0.000 1.062 393 V CA -0.808 61.524 62.300 0.053 0.000 1.063 393 V CB 1.052 32.902 31.823 0.046 0.000 0.994 393 V HN 0.878 nan 8.190 nan 0.000 0.483 394 c N 3.527 122.170 118.600 0.071 0.000 2.576 394 c HA 0.217 4.788 4.570 0.003 0.000 0.401 394 c C 2.077 176.221 174.090 0.089 0.000 1.314 394 c CA 0.148 56.546 56.329 0.116 0.000 1.855 394 c CB 0.042 42.681 42.510 0.216 0.000 2.537 394 c HN 1.075 nan 8.230 nan 0.000 0.578 395 T N -0.059 114.535 114.554 0.066 0.000 3.035 395 T HA 0.154 4.506 4.350 0.003 0.000 0.268 395 T C 1.659 176.395 174.700 0.061 0.000 1.109 395 T CA 1.313 63.434 62.100 0.035 0.000 1.119 395 T CB -0.209 68.653 68.868 -0.010 0.000 0.900 395 T HN 1.525 nan 8.240 nan 0.000 0.503 396 G N 1.626 110.517 108.800 0.152 0.000 2.347 396 G HA2 -0.330 3.631 3.960 0.003 0.000 0.247 396 G HA3 -0.330 3.631 3.960 0.003 0.000 0.247 396 G C 0.540 175.536 174.900 0.161 0.000 1.037 396 G CA 0.315 45.454 45.100 0.064 0.000 0.622 396 G HN 0.623 nan 8.290 nan 0.000 0.521 397 N N 1.081 119.868 118.700 0.145 0.000 2.467 397 N HA 0.421 5.163 4.740 0.003 0.000 0.278 397 N C 0.032 175.566 175.510 0.039 0.000 1.306 397 N CA -0.226 52.901 53.050 0.129 0.000 0.905 397 N CB 0.407 38.914 38.487 0.034 0.000 1.236 397 N HN 0.506 nan 8.380 nan 0.000 0.509 398 E N -0.233 119.944 120.200 -0.038 0.000 2.409 398 E HA 0.146 4.498 4.350 0.003 0.000 0.257 398 E C -0.333 176.014 176.600 -0.421 0.000 1.150 398 E CA 0.171 56.265 56.400 -0.511 0.000 0.942 398 E CB 0.706 29.551 29.700 -1.425 0.000 0.979 398 E HN -0.064 nan 8.360 nan 0.000 0.447 399 S N 0.527 115.962 115.700 -0.441 0.000 2.462 399 S HA 0.258 4.730 4.470 0.003 0.000 0.294 399 S C 0.505 175.017 174.600 -0.147 0.000 1.144 399 S CA -0.582 57.493 58.200 -0.208 0.000 1.088 399 S CB 0.307 63.427 63.200 -0.132 0.000 1.009 399 S HN 0.437 nan 8.310 nan 0.000 0.484 400 L N 4.127 125.332 121.223 -0.031 0.000 2.675 400 L HA 0.102 4.443 4.340 0.003 0.000 0.238 400 L C 1.823 178.703 176.870 0.017 0.000 1.155 400 L CA 0.621 55.479 54.840 0.030 0.000 0.881 400 L CB -0.223 41.750 42.059 -0.144 0.000 1.008 400 L HN 0.710 nan 8.230 nan 0.000 0.443 401 E N 0.396 120.592 120.200 -0.005 0.000 2.190 401 E HA -0.092 4.259 4.350 0.003 0.000 0.191 401 E C 0.470 177.144 176.600 0.124 0.000 0.978 401 E CA -0.017 56.413 56.400 0.051 0.000 0.839 401 E CB 0.106 29.808 29.700 0.003 0.000 0.787 401 E HN 0.585 nan 8.360 nan 0.000 0.473 402 E N 2.833 123.074 120.200 0.068 0.000 2.603 402 E HA -0.109 4.242 4.350 0.003 0.000 0.242 402 E C -0.369 176.293 176.600 0.103 0.000 1.083 402 E CA 0.013 56.449 56.400 0.061 0.000 0.950 402 E CB -0.299 29.406 29.700 0.008 0.000 0.952 402 E HN 0.023 nan 8.360 nan 0.000 0.498 403 N N 1.474 120.235 118.700 0.102 0.000 2.780 403 N HA -0.238 4.503 4.740 0.003 0.000 0.248 403 N C -1.182 174.414 175.510 0.143 0.000 1.102 403 N CA 0.771 53.877 53.050 0.094 0.000 0.697 403 N CB -1.675 36.848 38.487 0.060 0.000 1.028 403 N HN 0.662 nan 8.380 nan 0.000 0.554 404 Y N 0.863 121.205 120.300 0.069 0.000 2.377 404 Y HA 0.401 4.952 4.550 0.003 0.000 0.330 404 Y C -0.046 175.904 175.900 0.084 0.000 1.108 404 Y CA -0.215 57.946 58.100 0.103 0.000 1.308 404 Y CB 0.900 39.435 38.460 0.126 0.000 1.216 404 Y HN -0.030 nan 8.280 nan 0.000 0.518 405 V N 7.343 126.842 119.914 -0.692 0.000 2.532 405 V HA 0.165 4.287 4.120 0.003 0.000 0.294 405 V C -0.378 175.240 176.094 -0.794 0.000 1.036 405 V CA -1.145 60.783 62.300 -0.621 0.000 0.876 405 V CB 1.351 33.023 31.823 -0.252 0.000 1.012 405 V HN 0.807 nan 8.190 nan 0.000 0.432 406 Q N 2.400 121.730 119.800 -0.784 0.000 2.395 406 Q HA 0.050 4.392 4.340 0.003 0.000 0.271 406 Q C 0.048 175.881 176.000 -0.279 0.000 1.026 406 Q CA -0.157 55.427 55.803 -0.365 0.000 0.900 406 Q CB 0.831 29.548 28.738 -0.034 0.000 1.266 406 Q HN 0.831 nan 8.270 nan 0.000 0.430 407 D N 1.248 121.474 120.400 -0.289 0.000 2.571 407 D HA -0.104 4.538 4.640 0.003 0.000 0.231 407 D C 0.890 177.008 176.300 -0.304 0.000 1.133 407 D CA 0.913 54.696 54.000 -0.363 0.000 0.862 407 D CB 0.909 41.414 40.800 -0.490 0.000 1.179 407 D HN 0.577 nan 8.370 nan 0.000 0.474 408 S N 4.070 119.605 115.700 -0.275 0.000 2.355 408 S HA -0.158 4.314 4.470 0.003 0.000 0.222 408 S C 1.369 175.863 174.600 -0.177 0.000 1.031 408 S CA 0.609 58.696 58.200 -0.189 0.000 0.993 408 S CB -0.164 62.956 63.200 -0.134 0.000 0.859 408 S HN 0.542 nan 8.310 nan 0.000 0.453 409 K N 0.925 121.211 120.400 -0.189 0.000 2.487 409 K HA 0.230 4.552 4.320 0.003 0.000 0.192 409 K C 1.662 178.138 176.600 -0.207 0.000 1.027 409 K CA 0.309 56.565 56.287 -0.052 0.000 1.054 409 K CB -0.462 32.038 32.500 0.000 0.000 0.824 409 K HN 0.489 nan 8.250 nan 0.000 0.510 410 M N 1.569 120.967 119.600 -0.336 0.000 2.255 410 M HA -0.141 4.341 4.480 0.003 0.000 0.259 410 M C 1.694 177.807 176.300 -0.312 0.000 1.071 410 M CA 1.879 56.931 55.300 -0.414 0.000 1.074 410 M CB -0.891 31.420 32.600 -0.482 0.000 1.384 410 M HN 0.138 nan 8.290 nan 0.000 0.415 411 G N -0.759 107.854 108.800 -0.312 0.000 2.421 411 G HA2 -0.190 3.772 3.960 0.003 0.000 0.216 411 G HA3 -0.190 3.772 3.960 0.003 0.000 0.216 411 G C 1.211 175.984 174.900 -0.211 0.000 1.171 411 G CA 0.937 45.855 45.100 -0.303 0.000 0.775 411 G HN 0.516 nan 8.290 nan 0.000 0.543 412 F N 0.858 120.793 119.950 -0.025 0.000 2.095 412 F HA -0.083 4.445 4.527 0.003 0.000 0.298 412 F C 2.935 178.807 175.800 0.120 0.000 1.104 412 F CA 0.676 58.712 58.000 0.061 0.000 1.232 412 F CB -1.053 37.983 39.000 0.062 0.000 0.987 412 F HN -0.036 nan 8.300 nan 0.000 0.475 413 V N 0.697 120.706 119.914 0.159 0.000 2.370 413 V HA -0.329 3.793 4.120 0.003 0.000 0.252 413 V C 2.302 178.536 176.094 0.233 0.000 1.068 413 V CA 1.871 64.278 62.300 0.177 0.000 1.061 413 V CB -0.675 31.023 31.823 -0.208 0.000 0.656 413 V HN 0.329 nan 8.190 nan 0.000 0.455 414 I N -0.352 120.302 120.570 0.139 0.000 2.277 414 I HA -0.139 4.033 4.170 0.003 0.000 0.243 414 I C 2.385 178.676 176.117 0.289 0.000 1.094 414 I CA 1.139 62.540 61.300 0.169 0.000 1.393 414 I CB -0.686 37.403 38.000 0.149 0.000 1.078 414 I HN 0.308 nan 8.210 nan 0.000 0.417 415 N N 1.666 120.568 118.700 0.336 0.000 2.060 415 N HA -0.215 4.526 4.740 0.003 0.000 0.195 415 N C 1.927 177.717 175.510 0.468 0.000 1.028 415 N CA 1.914 55.239 53.050 0.458 0.000 0.861 415 N CB -0.542 38.226 38.487 0.467 0.000 1.029 415 N HN 0.393 nan 8.380 nan 0.000 0.428 416 A N 1.588 124.648 122.820 0.400 0.000 1.859 416 A HA -0.202 4.119 4.320 0.003 0.000 0.218 416 A C 2.399 180.121 177.584 0.230 0.000 1.209 416 A CA 1.711 53.944 52.037 0.327 0.000 0.639 416 A CB -1.094 18.091 19.000 0.308 0.000 0.835 416 A HN 0.294 nan 8.150 nan 0.000 0.450 417 I N -2.147 118.522 120.570 0.165 0.000 2.113 417 I HA -0.382 3.789 4.170 0.003 0.000 0.242 417 I C 2.497 178.595 176.117 -0.030 0.000 1.057 417 I CA 2.263 63.579 61.300 0.028 0.000 1.314 417 I CB -0.579 37.398 38.000 -0.038 0.000 1.022 417 I HN 0.497 nan 8.210 nan 0.000 0.408 418 Y N 0.510 120.770 120.300 -0.067 0.000 2.114 418 Y HA -0.361 4.191 4.550 0.003 0.000 0.282 418 Y C 2.657 178.447 175.900 -0.183 0.000 1.165 418 Y CA 1.590 59.541 58.100 -0.249 0.000 1.148 418 Y CB -0.478 37.681 38.460 -0.502 0.000 0.972 418 Y HN 0.202 nan 8.280 nan 0.000 0.504 419 A N -0.386 122.553 122.820 0.198 0.000 1.917 419 A HA -0.329 3.993 4.320 0.003 0.000 0.219 419 A C 2.160 179.901 177.584 0.262 0.000 1.182 419 A CA 2.198 54.544 52.037 0.515 0.000 0.633 419 A CB -0.829 18.626 19.000 0.757 0.000 0.819 419 A HN 0.521 nan 8.150 nan 0.000 0.448 420 M N 0.005 119.680 119.600 0.126 0.000 2.159 420 M HA -0.012 4.470 4.480 0.003 0.000 0.263 420 M C 2.066 178.365 176.300 -0.001 0.000 1.063 420 M CA 1.516 56.833 55.300 0.029 0.000 1.110 420 M CB -0.707 31.880 32.600 -0.021 0.000 1.374 420 M HN 0.404 nan 8.290 nan 0.000 0.411 421 A N -0.771 122.030 122.820 -0.031 0.000 1.825 421 A HA -0.171 4.150 4.320 0.003 0.000 0.214 421 A C 2.151 179.696 177.584 -0.066 0.000 1.206 421 A CA 1.740 53.713 52.037 -0.107 0.000 0.609 421 A CB -1.363 17.509 19.000 -0.213 0.000 0.851 421 A HN 0.635 nan 8.150 nan 0.000 0.445 422 H N -0.405 118.668 119.070 0.006 0.000 2.325 422 H HA -0.195 4.363 4.556 0.003 0.000 0.293 422 H C 2.440 177.796 175.328 0.046 0.000 1.106 422 H CA 1.772 57.852 56.048 0.053 0.000 1.247 422 H CB -0.894 28.974 29.762 0.175 0.000 1.359 422 H HN 0.515 nan 8.280 nan 0.000 0.488 423 G N 0.978 109.907 108.800 0.214 0.000 2.529 423 G HA2 -0.257 3.704 3.960 0.003 0.000 0.219 423 G HA3 -0.257 3.704 3.960 0.003 0.000 0.219 423 G C 2.040 176.918 174.900 -0.037 0.000 1.177 423 G CA 1.075 46.240 45.100 0.109 0.000 0.773 423 G HN 0.301 nan 8.290 nan 0.000 0.573 424 L N -0.153 121.036 121.223 -0.057 0.000 2.017 424 L HA -0.156 4.185 4.340 0.003 0.000 0.208 424 L C 2.978 179.749 176.870 -0.164 0.000 1.073 424 L CA 1.737 56.507 54.840 -0.116 0.000 0.745 424 L CB -0.555 41.447 42.059 -0.094 0.000 0.894 424 L HN 0.329 nan 8.230 nan 0.000 0.432 425 Q N 0.716 120.412 119.800 -0.173 0.000 2.029 425 Q HA -0.258 4.083 4.340 0.003 0.000 0.209 425 Q C 1.951 177.736 176.000 -0.359 0.000 0.999 425 Q CA 2.266 57.888 55.803 -0.302 0.000 0.857 425 Q CB -0.209 28.363 28.738 -0.276 0.000 0.926 425 Q HN 0.404 nan 8.270 nan 0.000 0.415 426 N N -0.168 118.405 118.700 -0.213 0.000 2.061 426 N HA -0.215 4.527 4.740 0.003 0.000 0.193 426 N C 1.738 176.991 175.510 -0.428 0.000 1.030 426 N CA 1.772 54.736 53.050 -0.144 0.000 0.856 426 N CB -0.461 38.054 38.487 0.047 0.000 1.023 426 N HN 0.441 nan 8.380 nan 0.000 0.424 427 M N 0.415 119.526 119.600 -0.816 0.000 2.267 427 M HA -0.195 4.287 4.480 0.003 0.000 0.263 427 M C 2.186 178.246 176.300 -0.401 0.000 1.063 427 M CA 1.505 56.105 55.300 -1.167 0.000 1.090 427 M CB -0.146 31.949 32.600 -0.841 0.000 1.392 427 M HN 0.227 nan 8.290 nan 0.000 0.422 428 H N -0.879 118.007 119.070 -0.305 0.000 2.333 428 H HA -0.139 4.418 4.556 0.003 0.000 0.302 428 H C 1.549 176.886 175.328 0.015 0.000 1.075 428 H CA 2.058 58.025 56.048 -0.135 0.000 1.348 428 H CB -0.409 29.254 29.762 -0.165 0.000 1.393 428 H HN 0.598 nan 8.280 nan 0.000 0.509 429 H N -0.437 118.718 119.070 0.142 0.000 2.387 429 H HA -0.080 4.478 4.556 0.003 0.000 0.299 429 H C 2.220 177.578 175.328 0.051 0.000 1.099 429 H CA 0.807 56.930 56.048 0.126 0.000 1.315 429 H CB 0.344 30.176 29.762 0.116 0.000 1.380 429 H HN 0.453 nan 8.280 nan 0.000 0.513 430 A N 0.284 123.215 122.820 0.185 0.000 1.935 430 A HA 0.010 4.332 4.320 0.003 0.000 0.214 430 A C 2.063 179.716 177.584 0.116 0.000 1.178 430 A CA 0.780 52.931 52.037 0.191 0.000 0.640 430 A CB -0.051 19.183 19.000 0.391 0.000 0.825 430 A HN 0.267 nan 8.150 nan 0.000 0.447 431 L N -1.803 119.443 121.223 0.039 0.000 2.638 431 L HA 0.150 4.492 4.340 0.003 0.000 0.232 431 L C 0.026 176.866 176.870 -0.051 0.000 1.099 431 L CA -0.104 54.747 54.840 0.018 0.000 0.883 431 L CB 0.721 42.799 42.059 0.032 0.000 1.136 431 L HN 0.275 nan 8.230 nan 0.000 0.492 432 c N 1.805 120.300 118.600 -0.174 0.000 3.276 432 c HA 0.336 4.908 4.570 0.003 0.000 0.226 432 c C -2.189 171.819 174.090 -0.136 0.000 1.502 432 c CA -1.358 54.855 56.329 -0.195 0.000 1.488 432 c CB -0.216 41.961 42.510 -0.555 0.000 2.014 432 c HN 0.078 nan 8.230 nan 0.000 0.492 433 P HA 0.335 nan 4.420 nan 0.000 0.281 433 P C 0.825 178.030 177.300 -0.158 0.000 1.252 433 P CA 1.282 64.348 63.100 -0.057 0.000 0.778 433 P CB 1.347 33.026 31.700 -0.036 0.000 0.895 434 G N 2.270 111.000 108.800 -0.117 0.000 2.299 434 G HA2 -0.177 3.784 3.960 0.003 0.000 0.237 434 G HA3 -0.177 3.784 3.960 0.003 0.000 0.237 434 G C 0.210 174.996 174.900 -0.190 0.000 1.027 434 G CA -0.205 44.778 45.100 -0.195 0.000 0.619 434 G HN 0.704 nan 8.290 nan 0.000 0.513 435 H N 0.144 119.237 119.070 0.039 0.000 2.487 435 H HA 0.545 5.102 4.556 0.003 0.000 0.333 435 H C 1.303 176.730 175.328 0.165 0.000 1.114 435 H CA 0.222 56.309 56.048 0.066 0.000 1.310 435 H CB 1.967 31.744 29.762 0.024 0.000 1.462 435 H HN 0.021 nan 8.280 nan 0.000 0.516 436 V N 2.477 122.552 119.914 0.268 0.000 2.599 436 V HA 0.044 4.165 4.120 0.003 0.000 0.245 436 V C 1.660 177.879 176.094 0.208 0.000 1.046 436 V CA 1.501 63.927 62.300 0.210 0.000 1.065 436 V CB -0.060 31.830 31.823 0.111 0.000 0.703 436 V HN 0.835 nan 8.190 nan 0.000 0.464 437 G N -0.689 108.235 108.800 0.207 0.000 2.695 437 G HA2 0.501 4.462 3.960 0.003 0.000 0.213 437 G HA3 0.501 4.462 3.960 0.003 0.000 0.213 437 G C -0.537 174.524 174.900 0.269 0.000 1.406 437 G CA -0.736 44.456 45.100 0.154 0.000 1.049 437 G HN 0.179 nan 8.290 nan 0.000 0.573 438 L N 0.501 121.796 121.223 0.120 0.000 2.305 438 L HA 0.344 4.686 4.340 0.003 0.000 0.281 438 L C 0.613 177.453 176.870 -0.050 0.000 1.085 438 L CA -0.800 54.090 54.840 0.083 0.000 0.813 438 L CB 0.922 43.007 42.059 0.043 0.000 1.157 438 L HN 0.654 nan 8.230 nan 0.000 0.436 439 c N -0.134 118.403 118.600 -0.105 0.000 2.401 439 c HA 0.387 4.958 4.570 0.003 0.000 0.356 439 c C 1.422 175.439 174.090 -0.122 0.000 1.192 439 c CA -0.782 55.404 56.329 -0.238 0.000 2.028 439 c CB 1.292 43.661 42.510 -0.236 0.000 2.344 439 c HN 0.898 nan 8.230 nan 0.000 0.525 440 D N 1.048 121.375 120.400 -0.122 0.000 2.292 440 D HA -0.119 4.523 4.640 0.003 0.000 0.205 440 D C 2.067 178.353 176.300 -0.023 0.000 0.994 440 D CA 2.197 56.164 54.000 -0.055 0.000 0.897 440 D CB -0.105 40.671 40.800 -0.039 0.000 0.907 440 D HN 0.825 nan 8.370 nan 0.000 0.467 441 A N -0.561 122.250 122.820 -0.016 0.000 2.119 441 A HA 0.035 4.356 4.320 0.003 0.000 0.216 441 A C 1.777 179.362 177.584 0.003 0.000 1.152 441 A CA 0.626 52.666 52.037 0.004 0.000 0.708 441 A CB -0.055 18.955 19.000 0.015 0.000 0.805 441 A HN 0.188 nan 8.150 nan 0.000 0.460 442 M N -0.954 118.638 119.600 -0.013 0.000 2.484 442 M HA 0.181 4.662 4.480 0.003 0.000 0.307 442 M C -0.637 175.661 176.300 -0.003 0.000 1.149 442 M CA 0.271 55.568 55.300 -0.005 0.000 0.972 442 M CB 0.533 33.129 32.600 -0.006 0.000 1.400 442 M HN 0.036 nan 8.290 nan 0.000 0.508 443 K N 2.463 122.859 120.400 -0.008 0.000 2.592 443 K HA 0.365 4.687 4.320 0.003 0.000 0.212 443 K C -2.400 174.199 176.600 -0.002 0.000 1.013 443 K CA -1.178 55.104 56.287 -0.008 0.000 1.034 443 K CB 1.477 33.965 32.500 -0.020 0.000 1.292 443 K HN 0.050 nan 8.250 nan 0.000 0.521 444 P HA 0.351 nan 4.420 nan 0.000 0.284 444 P C -0.169 177.140 177.300 0.014 0.000 1.292 444 P CA -0.640 62.464 63.100 0.008 0.000 0.800 444 P CB 1.148 32.854 31.700 0.010 0.000 1.188 445 I N 0.449 121.028 120.570 0.015 0.000 2.474 445 I HA 0.097 4.269 4.170 0.003 0.000 0.287 445 I C 0.823 176.965 176.117 0.042 0.000 1.048 445 I CA -0.114 61.200 61.300 0.023 0.000 1.383 445 I CB 0.369 38.377 38.000 0.012 0.000 1.412 445 I HN 0.304 nan 8.210 nan 0.000 0.531 446 D N 4.795 125.233 120.400 0.063 0.000 2.280 446 D HA 0.152 4.794 4.640 0.003 0.000 0.243 446 D C 0.884 177.254 176.300 0.117 0.000 1.129 446 D CA -0.114 53.938 54.000 0.086 0.000 0.848 446 D CB 1.939 42.795 40.800 0.094 0.000 1.107 446 D HN 0.717 nan 8.370 nan 0.000 0.471 447 G N 4.392 113.269 108.800 0.129 0.000 2.806 447 G HA2 -0.329 3.633 3.960 0.003 0.000 0.214 447 G HA3 -0.329 3.633 3.960 0.003 0.000 0.214 447 G C 1.402 176.465 174.900 0.271 0.000 1.331 447 G CA 0.850 46.069 45.100 0.199 0.000 0.807 447 G HN 0.639 nan 8.290 nan 0.000 0.644 448 R N 0.436 121.112 120.500 0.294 0.000 2.154 448 R HA -0.140 4.202 4.340 0.003 0.000 0.248 448 R C 2.563 178.910 176.300 0.079 0.000 1.155 448 R CA 1.919 58.123 56.100 0.173 0.000 0.979 448 R CB -0.185 30.203 30.300 0.146 0.000 0.869 448 R HN 0.395 nan 8.270 nan 0.000 0.452 449 K N -0.124 120.357 120.400 0.134 0.000 2.007 449 K HA -0.126 4.196 4.320 0.003 0.000 0.206 449 K C 1.985 178.789 176.600 0.340 0.000 1.047 449 K CA 1.172 57.571 56.287 0.186 0.000 0.937 449 K CB -0.246 32.392 32.500 0.230 0.000 0.718 449 K HN 0.074 nan 8.250 nan 0.000 0.438 450 L N 1.626 123.009 121.223 0.266 0.000 2.129 450 L HA -0.176 4.166 4.340 0.003 0.000 0.212 450 L C 1.962 178.951 176.870 0.198 0.000 1.087 450 L CA 1.288 56.268 54.840 0.233 0.000 0.757 450 L CB -0.439 41.683 42.059 0.106 0.000 0.896 450 L HN 0.162 nan 8.230 nan 0.000 0.434 451 L N -0.661 120.620 121.223 0.097 0.000 1.973 451 L HA -0.181 4.161 4.340 0.003 0.000 0.208 451 L C 2.101 178.934 176.870 -0.061 0.000 1.073 451 L CA 2.132 56.950 54.840 -0.038 0.000 0.746 451 L CB -1.311 40.610 42.059 -0.230 0.000 0.891 451 L HN 0.275 nan 8.230 nan 0.000 0.433 452 D N -1.119 119.225 120.400 -0.094 0.000 2.263 452 D HA -0.191 4.450 4.640 0.003 0.000 0.208 452 D C 2.018 178.279 176.300 -0.063 0.000 0.971 452 D CA 1.010 54.943 54.000 -0.112 0.000 0.867 452 D CB 0.014 40.719 40.800 -0.158 0.000 0.929 452 D HN 0.329 nan 8.370 nan 0.000 0.492 453 F N 1.141 121.074 119.950 -0.030 0.000 2.051 453 F HA -0.136 4.393 4.527 0.003 0.000 0.296 453 F C 2.449 178.255 175.800 0.010 0.000 1.122 453 F CA 0.742 58.746 58.000 0.007 0.000 1.201 453 F CB -0.761 38.249 39.000 0.017 0.000 0.978 453 F HN -0.095 nan 8.300 nan 0.000 0.472 454 L N -0.514 120.824 121.223 0.191 0.000 2.013 454 L HA -0.317 4.024 4.340 0.003 0.000 0.212 454 L C 2.481 179.331 176.870 -0.035 0.000 1.073 454 L CA 0.997 55.858 54.840 0.035 0.000 0.753 454 L CB -0.787 41.198 42.059 -0.123 0.000 0.890 454 L HN 0.112 nan 8.230 nan 0.000 0.432 455 I N 0.341 120.858 120.570 -0.088 0.000 2.087 455 I HA -0.331 3.841 4.170 0.003 0.000 0.240 455 I C 1.701 177.922 176.117 0.174 0.000 1.054 455 I CA 1.829 63.111 61.300 -0.030 0.000 1.311 455 I CB -0.934 37.051 38.000 -0.025 0.000 1.024 455 I HN 0.324 nan 8.210 nan 0.000 0.402 456 K N 1.128 121.615 120.400 0.144 0.000 3.077 456 K HA 0.095 4.417 4.320 0.003 0.000 0.269 456 K C 0.216 176.957 176.600 0.233 0.000 0.973 456 K CA -0.087 56.301 56.287 0.168 0.000 1.162 456 K CB -0.117 32.440 32.500 0.095 0.000 1.079 456 K HN 0.130 nan 8.250 nan 0.000 0.456 457 S N 0.543 116.431 115.700 0.313 0.000 2.621 457 S HA 0.465 4.937 4.470 0.003 0.000 0.302 457 S C -0.492 174.279 174.600 0.285 0.000 1.093 457 S CA -0.911 57.484 58.200 0.324 0.000 1.017 457 S CB 1.725 65.163 63.200 0.396 0.000 1.077 457 S HN 0.339 nan 8.310 nan 0.000 0.517 458 S N 1.526 117.321 115.700 0.158 0.000 2.603 458 S HA 0.802 5.273 4.470 0.003 0.000 0.274 458 S C -0.984 173.578 174.600 -0.064 0.000 1.168 458 S CA -0.930 57.271 58.200 0.003 0.000 0.963 458 S CB 0.629 63.836 63.200 0.012 0.000 1.078 458 S HN 0.704 nan 8.310 nan 0.000 0.477 459 F N -0.644 119.209 119.950 -0.162 0.000 2.662 459 F HA 0.804 5.333 4.527 0.004 0.000 0.312 459 F C -1.300 174.418 175.800 -0.136 0.000 1.113 459 F CA -1.678 56.140 58.000 -0.303 0.000 0.951 459 F CB 0.522 39.035 39.000 -0.811 0.000 1.344 459 F HN 0.356 nan 8.300 nan 0.000 0.462 460 V N 2.761 122.814 119.914 0.232 0.000 2.446 460 V HA 0.442 4.563 4.120 0.003 0.000 0.276 460 V C 1.176 177.416 176.094 0.244 0.000 1.030 460 V CA 0.022 62.410 62.300 0.147 0.000 1.033 460 V CB -0.224 31.649 31.823 0.084 0.000 0.993 460 V HN 1.117 nan 8.190 nan 0.000 0.477 461 G N 2.910 111.798 108.800 0.146 0.000 2.771 461 G HA2 0.171 4.132 3.960 0.003 0.000 0.242 461 G HA3 0.171 4.132 3.960 0.003 0.000 0.242 461 G C 1.151 176.114 174.900 0.104 0.000 1.233 461 G CA 0.112 45.316 45.100 0.172 0.000 0.858 461 G HN 0.681 nan 8.290 nan 0.000 0.591 462 V N 0.024 119.996 119.914 0.098 0.000 2.688 462 V HA -0.025 4.097 4.120 0.003 0.000 0.256 462 V C 1.380 177.496 176.094 0.037 0.000 1.084 462 V CA 2.250 64.581 62.300 0.051 0.000 1.103 462 V CB -0.125 31.743 31.823 0.076 0.000 0.688 462 V HN 0.520 nan 8.190 nan 0.000 0.480 463 S N -0.379 115.338 115.700 0.029 0.000 2.128 463 S HA 0.543 5.014 4.470 0.003 0.000 0.157 463 S C 0.892 175.514 174.600 0.036 0.000 1.650 463 S CA 0.122 58.338 58.200 0.026 0.000 1.269 463 S CB 0.709 63.911 63.200 0.005 0.000 1.227 463 S HN 0.892 nan 8.310 nan 0.000 0.405 464 G N 2.470 111.294 108.800 0.040 0.000 2.451 464 G HA2 -0.364 3.597 3.960 0.003 0.000 0.253 464 G HA3 -0.364 3.597 3.960 0.003 0.000 0.253 464 G C 0.099 175.027 174.900 0.047 0.000 1.033 464 G CA 0.813 45.938 45.100 0.042 0.000 0.633 464 G HN 0.730 nan 8.290 nan 0.000 0.537 465 E N 1.195 121.424 120.200 0.048 0.000 2.467 465 E HA 0.352 4.704 4.350 0.003 0.000 0.264 465 E C 0.105 176.717 176.600 0.019 0.000 1.020 465 E CA 0.200 56.627 56.400 0.045 0.000 0.945 465 E CB 0.667 30.379 29.700 0.021 0.000 0.942 465 E HN 0.412 nan 8.360 nan 0.000 0.449 466 E N 1.906 122.123 120.200 0.027 0.000 2.283 466 E HA 0.237 4.589 4.350 0.003 0.000 0.278 466 E C -1.496 175.053 176.600 -0.085 0.000 1.027 466 E CA -0.564 55.846 56.400 0.016 0.000 0.843 466 E CB 1.324 31.087 29.700 0.105 0.000 1.062 466 E HN 0.357 nan 8.360 nan 0.000 0.401 467 V N 6.956 126.699 119.914 -0.285 0.000 2.531 467 V HA 0.614 4.736 4.120 0.003 0.000 0.301 467 V C -0.793 174.934 176.094 -0.612 0.000 1.034 467 V CA -0.597 61.312 62.300 -0.651 0.000 0.865 467 V CB 0.733 31.870 31.823 -1.143 0.000 0.995 467 V HN 0.714 nan 8.190 nan 0.000 0.424 468 W N 4.099 124.933 121.300 -0.777 0.000 2.961 468 W HA 0.772 5.432 4.660 0.001 0.000 0.368 468 W C -2.478 173.529 176.519 -0.853 0.000 1.213 468 W CA -1.441 55.527 57.345 -0.628 0.000 1.173 468 W CB 1.259 30.554 29.460 -0.274 0.000 1.487 468 W HN 0.349 nan 8.180 nan 0.000 0.585 469 F N 1.852 121.898 119.950 0.161 0.000 2.556 469 F HA 0.294 4.822 4.527 0.002 0.000 0.314 469 F C 0.510 176.431 175.800 0.202 0.000 1.106 469 F CA -0.746 57.259 58.000 0.008 0.000 0.911 469 F CB 1.367 40.369 39.000 0.003 0.000 1.190 469 F HN 0.160 nan 8.300 nan 0.000 0.448 470 D N 0.260 120.814 120.400 0.257 0.000 2.414 470 D HA 0.075 4.717 4.640 0.003 0.000 0.259 470 D C 0.894 177.319 176.300 0.209 0.000 1.269 470 D CA -0.395 53.782 54.000 0.295 0.000 1.028 470 D CB 0.282 41.206 40.800 0.205 0.000 1.093 470 D HN 0.780 nan 8.370 nan 0.000 0.545 471 E N -0.733 119.559 120.200 0.152 0.000 2.338 471 E HA -0.164 4.188 4.350 0.003 0.000 0.197 471 E C 1.232 177.877 176.600 0.075 0.000 1.007 471 E CA 0.844 57.301 56.400 0.095 0.000 0.849 471 E CB -0.284 29.456 29.700 0.067 0.000 0.774 471 E HN 0.368 nan 8.360 nan 0.000 0.506 472 K N -0.162 120.293 120.400 0.091 0.000 2.393 472 K HA 0.129 4.450 4.320 0.003 0.000 0.193 472 K C 0.963 177.630 176.600 0.112 0.000 1.026 472 K CA 0.457 56.797 56.287 0.089 0.000 1.064 472 K CB 0.644 33.196 32.500 0.087 0.000 0.833 472 K HN 0.330 nan 8.250 nan 0.000 0.521 473 G N 1.891 110.762 108.800 0.119 0.000 2.159 473 G HA2 -0.176 3.786 3.960 0.003 0.000 0.227 473 G HA3 -0.176 3.786 3.960 0.003 0.000 0.227 473 G C -0.316 174.697 174.900 0.189 0.000 0.986 473 G CA -0.138 45.033 45.100 0.118 0.000 0.651 473 G HN 0.230 nan 8.290 nan 0.000 0.523 474 D N 0.470 120.956 120.400 0.144 0.000 2.387 474 D HA 0.693 5.335 4.640 0.003 0.000 0.251 474 D C 0.729 176.988 176.300 -0.068 0.000 1.141 474 D CA 0.710 54.754 54.000 0.073 0.000 0.987 474 D CB 1.499 42.320 40.800 0.036 0.000 1.116 474 D HN 0.641 nan 8.370 nan 0.000 0.491 475 A N 0.683 123.391 122.820 -0.187 0.000 2.313 475 A HA 0.673 4.995 4.320 0.003 0.000 0.323 475 A C -2.505 174.795 177.584 -0.474 0.000 1.133 475 A CA -1.248 50.513 52.037 -0.461 0.000 0.847 475 A CB 0.997 19.766 19.000 -0.386 0.000 1.308 475 A HN 0.343 nan 8.150 nan 0.000 0.475 476 P HA 0.257 nan 4.420 nan 0.000 0.272 476 P C 0.236 177.354 177.300 -0.302 0.000 1.223 476 P CA 0.203 63.000 63.100 -0.504 0.000 0.784 476 P CB 0.550 31.915 31.700 -0.559 0.000 0.923 477 G N 2.220 110.911 108.800 -0.180 0.000 2.406 477 G HA2 0.281 4.243 3.960 0.003 0.000 0.251 477 G HA3 0.281 4.243 3.960 0.003 0.000 0.251 477 G C 0.191 174.901 174.900 -0.317 0.000 1.271 477 G CA -0.426 44.514 45.100 -0.265 0.000 0.859 477 G HN 0.402 nan 8.290 nan 0.000 0.540 478 R N 2.324 122.510 120.500 -0.523 0.000 2.570 478 R HA 0.056 4.398 4.340 0.003 0.000 0.246 478 R C -1.048 175.166 176.300 -0.143 0.000 1.417 478 R CA -0.390 55.483 56.100 -0.378 0.000 1.525 478 R CB 0.181 30.318 30.300 -0.271 0.000 1.403 478 R HN 0.695 nan 8.270 nan 0.000 0.754 479 Y N 0.210 120.584 120.300 0.123 0.000 2.304 479 Y HA 0.210 4.761 4.550 0.002 0.000 0.327 479 Y C 0.763 176.746 175.900 0.138 0.000 1.209 479 Y CA -0.557 57.594 58.100 0.086 0.000 1.299 479 Y CB 1.078 39.545 38.460 0.012 0.000 1.249 479 Y HN -0.024 nan 8.280 nan 0.000 0.519 480 D N 2.728 123.274 120.400 0.245 0.000 2.256 480 D HA 0.275 4.917 4.640 0.003 0.000 0.240 480 D C -0.508 175.876 176.300 0.138 0.000 1.062 480 D CA -0.381 53.722 54.000 0.172 0.000 0.832 480 D CB 1.391 42.135 40.800 -0.093 0.000 1.135 480 D HN 0.258 nan 8.370 nan 0.000 0.484 481 I N 3.379 124.090 120.570 0.235 0.000 2.347 481 I HA 0.136 4.308 4.170 0.003 0.000 0.294 481 I C 0.251 176.457 176.117 0.148 0.000 1.090 481 I CA -0.207 61.180 61.300 0.145 0.000 1.314 481 I CB -0.270 37.817 38.000 0.145 0.000 1.423 481 I HN 0.142 nan 8.210 nan 0.000 0.503 482 M N 5.887 125.512 119.600 0.042 0.000 2.318 482 M HA 0.331 4.813 4.480 0.003 0.000 0.347 482 M C -0.007 176.318 176.300 0.043 0.000 1.175 482 M CA -0.264 55.078 55.300 0.071 0.000 1.075 482 M CB 1.124 33.743 32.600 0.031 0.000 1.614 482 M HN 0.498 nan 8.290 nan 0.000 0.456 483 N N 1.882 120.633 118.700 0.084 0.000 2.258 483 N HA 0.479 5.221 4.740 0.003 0.000 0.299 483 N C -1.895 173.624 175.510 0.015 0.000 1.047 483 N CA -0.644 52.427 53.050 0.034 0.000 0.814 483 N CB 2.068 40.590 38.487 0.057 0.000 1.413 483 N HN 0.480 nan 8.380 nan 0.000 0.478 484 L N 3.239 124.423 121.223 -0.066 0.000 2.276 484 L HA 0.378 4.719 4.340 0.003 0.000 0.286 484 L C -0.665 176.223 176.870 0.029 0.000 1.061 484 L CA 0.398 55.154 54.840 -0.141 0.000 0.807 484 L CB 0.734 42.655 42.059 -0.229 0.000 1.177 484 L HN 0.695 nan 8.230 nan 0.000 0.429 485 Q N 3.363 123.221 119.800 0.097 0.000 2.737 485 Q HA 0.354 4.696 4.340 0.003 0.000 0.307 485 Q C -1.704 174.443 176.000 0.245 0.000 0.905 485 Q CA -0.932 54.981 55.803 0.183 0.000 0.753 485 Q CB 1.151 29.959 28.738 0.117 0.000 1.463 485 Q HN 0.420 nan 8.270 nan 0.000 0.455 486 Y N 1.876 122.189 120.300 0.021 0.000 2.367 486 Y HA 0.353 4.904 4.550 0.002 0.000 0.342 486 Y C 0.286 176.131 175.900 -0.092 0.000 0.979 486 Y CA 0.157 58.164 58.100 -0.155 0.000 1.161 486 Y CB 1.149 39.477 38.460 -0.221 0.000 1.155 486 Y HN 0.875 nan 8.280 nan 0.000 0.503 487 T N 1.999 116.342 114.554 -0.351 0.000 3.397 487 T HA 0.126 4.477 4.350 0.003 0.000 0.197 487 T C 0.677 175.118 174.700 -0.432 0.000 0.837 487 T CA 0.703 62.629 62.100 -0.290 0.000 2.001 487 T CB 0.203 68.971 68.868 -0.167 0.000 1.845 487 T HN 0.418 nan 8.240 nan 0.000 0.444 488 E N 0.554 120.518 120.200 -0.394 0.000 2.406 488 E HA 0.583 4.934 4.350 0.003 0.000 0.204 488 E C 0.766 177.184 176.600 -0.303 0.000 0.820 488 E CA 0.350 56.574 56.400 -0.292 0.000 1.136 488 E CB 0.423 30.030 29.700 -0.154 0.000 1.129 488 E HN 0.647 nan 8.360 nan 0.000 0.530 489 A N 0.441 123.088 122.820 -0.288 0.000 2.580 489 A HA 0.402 4.724 4.320 0.003 0.000 0.275 489 A C 0.428 177.885 177.584 -0.212 0.000 1.321 489 A CA -0.231 51.693 52.037 -0.187 0.000 0.924 489 A CB -0.002 18.944 19.000 -0.090 0.000 1.512 489 A HN 0.098 nan 8.150 nan 0.000 0.492 490 N N -0.353 118.338 118.700 -0.015 0.000 2.535 490 N HA -0.027 4.715 4.740 0.003 0.000 0.203 490 N C -0.136 175.445 175.510 0.118 0.000 1.301 490 N CA 0.237 53.365 53.050 0.130 0.000 0.859 490 N CB -0.518 38.036 38.487 0.111 0.000 1.055 490 N HN 0.421 nan 8.380 nan 0.000 0.457 491 R N 0.756 121.251 120.500 -0.009 0.000 2.207 491 R HA 0.114 4.456 4.340 0.003 0.000 0.334 491 R C -0.850 175.464 176.300 0.023 0.000 1.013 491 R CA -0.589 55.534 56.100 0.039 0.000 0.858 491 R CB 0.512 30.818 30.300 0.011 0.000 1.094 491 R HN 0.254 nan 8.270 nan 0.000 0.457 492 Y N 1.829 122.236 120.300 0.178 0.000 2.531 492 Y HA 0.019 4.571 4.550 0.003 0.000 0.347 492 Y C 0.381 176.303 175.900 0.037 0.000 1.024 492 Y CA 0.405 58.585 58.100 0.133 0.000 1.306 492 Y CB 0.367 38.874 38.460 0.079 0.000 1.149 492 Y HN 0.407 nan 8.280 nan 0.000 0.527 493 D N 1.898 122.381 120.400 0.137 0.000 2.350 493 D HA 0.212 4.853 4.640 0.003 0.000 0.245 493 D C -1.165 175.150 176.300 0.026 0.000 1.036 493 D CA -0.772 53.286 54.000 0.096 0.000 0.848 493 D CB 0.829 41.677 40.800 0.079 0.000 1.307 493 D HN 0.280 nan 8.370 nan 0.000 0.469 494 Y N 0.919 121.282 120.300 0.105 0.000 2.569 494 Y HA 0.195 4.746 4.550 0.002 0.000 0.332 494 Y C 0.377 176.312 175.900 0.058 0.000 1.120 494 Y CA -0.013 58.126 58.100 0.065 0.000 1.416 494 Y CB 0.447 38.929 38.460 0.036 0.000 1.210 494 Y HN -0.025 nan 8.280 nan 0.000 0.528 495 V N 3.822 123.837 119.914 0.168 0.000 2.435 495 V HA 0.144 4.266 4.120 0.003 0.000 0.290 495 V C -0.023 176.178 176.094 0.178 0.000 1.030 495 V CA -1.163 61.222 62.300 0.141 0.000 0.881 495 V CB 1.180 33.051 31.823 0.079 0.000 0.983 495 V HN 0.732 nan 8.190 nan 0.000 0.445 496 H N 3.428 122.531 119.070 0.054 0.000 2.899 496 H HA 0.319 4.876 4.556 0.002 0.000 0.303 496 H C 0.631 175.971 175.328 0.019 0.000 1.042 496 H CA 0.048 56.121 56.048 0.042 0.000 1.479 496 H CB 1.506 31.293 29.762 0.042 0.000 1.493 496 H HN 0.651 nan 8.280 nan 0.000 0.534 497 V N 1.693 121.676 119.914 0.114 0.000 3.451 497 V HA 0.543 4.665 4.120 0.003 0.000 0.288 497 V C 0.483 176.533 176.094 -0.073 0.000 1.502 497 V CA 0.653 62.925 62.300 -0.047 0.000 1.026 497 V CB 0.654 32.483 31.823 0.010 0.000 0.840 497 V HN 0.795 nan 8.190 nan 0.000 0.437 498 G N 0.187 108.991 108.800 0.006 0.000 2.523 498 G HA2 0.561 4.522 3.960 0.003 0.000 0.291 498 G HA3 0.561 4.522 3.960 0.003 0.000 0.291 498 G C -0.855 174.193 174.900 0.247 0.000 1.450 498 G CA 0.178 45.313 45.100 0.058 0.000 0.790 498 G HN 0.807 nan 8.290 nan 0.000 0.496 499 T N -2.878 111.817 114.554 0.235 0.000 2.916 499 T HA 0.662 5.014 4.350 0.003 0.000 0.292 499 T C -1.779 173.165 174.700 0.408 0.000 1.055 499 T CA -0.685 61.639 62.100 0.373 0.000 1.009 499 T CB 2.530 71.626 68.868 0.380 0.000 1.118 499 T HN 0.827 nan 8.240 nan 0.000 0.497 500 W N 2.516 123.973 121.300 0.262 0.000 2.466 500 W HA 0.473 5.133 4.660 -0.000 0.000 0.303 500 W C -1.131 175.450 176.519 0.105 0.000 0.999 500 W CA -0.572 56.884 57.345 0.184 0.000 1.437 500 W CB 0.598 30.158 29.460 0.167 0.000 1.274 500 W HN 0.824 nan 8.180 nan 0.000 0.417 501 H N 3.787 122.722 119.070 -0.225 0.000 2.741 501 H HA 0.127 4.684 4.556 0.002 0.000 0.261 501 H C 0.049 175.148 175.328 -0.382 0.000 1.365 501 H CA -0.153 55.785 56.048 -0.183 0.000 1.266 501 H CB 0.112 29.807 29.762 -0.112 0.000 1.485 501 H HN 0.500 nan 8.280 nan 0.000 0.529 502 E N 1.176 121.185 120.200 -0.318 0.000 2.452 502 E HA -0.290 4.061 4.350 0.003 0.000 0.155 502 E C 0.796 177.009 176.600 -0.645 0.000 1.746 502 E CA 0.634 56.848 56.400 -0.310 0.000 0.636 502 E CB -1.779 27.923 29.700 0.003 0.000 1.069 502 E HN 0.948 nan 8.360 nan 0.000 0.335 503 G N 0.433 108.305 108.800 -1.546 0.000 2.299 503 G HA2 -0.346 3.616 3.960 0.003 0.000 0.237 503 G HA3 -0.346 3.616 3.960 0.003 0.000 0.237 503 G C 0.396 174.843 174.900 -0.755 0.000 1.027 503 G CA -0.087 44.556 45.100 -0.762 0.000 0.619 503 G HN 0.884 nan 8.290 nan 0.000 0.513 504 V N 2.633 122.061 119.914 -0.811 0.000 2.339 504 V HA 0.564 4.686 4.120 0.003 0.000 0.261 504 V C 0.429 176.219 176.094 -0.508 0.000 1.058 504 V CA -0.518 61.498 62.300 -0.473 0.000 0.897 504 V CB 1.193 32.849 31.823 -0.279 0.000 1.052 504 V HN 0.445 nan 8.190 nan 0.000 0.480 505 L N 5.663 126.704 121.223 -0.304 0.000 2.290 505 L HA 0.469 4.811 4.340 0.003 0.000 0.284 505 L C 0.090 176.952 176.870 -0.014 0.000 1.078 505 L CA 0.420 55.221 54.840 -0.066 0.000 0.815 505 L CB 0.731 42.852 42.059 0.103 0.000 1.162 505 L HN 0.620 nan 8.230 nan 0.000 0.435 506 N N 6.525 125.246 118.700 0.035 0.000 2.617 506 N HA 0.318 5.060 4.740 0.003 0.000 0.263 506 N C -1.511 174.027 175.510 0.047 0.000 1.074 506 N CA -0.262 52.800 53.050 0.019 0.000 0.841 506 N CB 0.904 39.378 38.487 -0.021 0.000 1.221 506 N HN 0.599 nan 8.380 nan 0.000 0.529 507 I N 1.553 122.155 120.570 0.053 0.000 2.355 507 I HA 0.121 4.292 4.170 0.003 0.000 0.288 507 I C 0.286 176.427 176.117 0.039 0.000 0.999 507 I CA -0.736 60.598 61.300 0.057 0.000 1.163 507 I CB 1.503 39.562 38.000 0.099 0.000 1.316 507 I HN 0.232 nan 8.210 nan 0.000 0.454 508 D N 6.670 127.059 120.400 -0.018 0.000 2.389 508 D HA -0.087 4.555 4.640 0.003 0.000 0.278 508 D C 0.878 177.146 176.300 -0.053 0.000 1.398 508 D CA 0.470 54.441 54.000 -0.049 0.000 1.090 508 D CB 0.580 41.284 40.800 -0.160 0.000 1.108 508 D HN 0.480 nan 8.370 nan 0.000 0.532 509 D N 2.045 122.471 120.400 0.044 0.000 2.221 509 D HA -0.230 4.412 4.640 0.003 0.000 0.204 509 D C 1.651 177.976 176.300 0.042 0.000 0.982 509 D CA 0.914 54.952 54.000 0.063 0.000 0.857 509 D CB 0.107 40.948 40.800 0.068 0.000 0.934 509 D HN 0.690 nan 8.370 nan 0.000 0.475 510 Y N 0.514 120.824 120.300 0.017 0.000 2.516 510 Y HA 0.146 4.697 4.550 0.002 0.000 0.291 510 Y C 1.727 177.639 175.900 0.021 0.000 1.131 510 Y CA 0.598 58.704 58.100 0.010 0.000 1.281 510 Y CB -0.169 38.292 38.460 0.003 0.000 1.013 510 Y HN -0.263 nan 8.280 nan 0.000 0.554 511 K N 0.703 120.664 120.400 -0.731 0.000 2.486 511 K HA 0.164 4.486 4.320 0.003 0.000 0.194 511 K C 0.245 176.740 176.600 -0.175 0.000 1.033 511 K CA 0.183 56.118 56.287 -0.588 0.000 1.004 511 K CB 0.066 32.239 32.500 -0.546 0.000 0.798 511 K HN 0.351 nan 8.250 nan 0.000 0.495 512 I N 0.000 120.527 120.570 -0.071 0.000 2.984 512 I HA 0.000 4.172 4.170 0.003 0.000 0.288 512 I CA 0.000 61.315 61.300 0.025 0.000 1.566 512 I CB 0.000 38.055 38.000 0.091 0.000 1.214 512 I HN 0.000 nan 8.210 nan 0.000 0.494