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 3cl2_1_A DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DSWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.037 176.094 -0.095 0.000 1.182 83 V CA 0.000 62.258 62.300 -0.070 0.000 1.235 83 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 84 K N 2.190 122.561 120.400 -0.049 0.000 2.326 84 K HA 0.485 4.805 4.320 0.000 0.000 0.275 84 K C -0.466 176.125 176.600 -0.015 0.000 1.018 84 K CA -0.334 55.933 56.287 -0.033 0.000 0.962 84 K CB 0.330 32.826 32.500 -0.007 0.000 0.953 84 K HN 0.441 nan 8.250 nan 0.000 0.475 85 L N 2.924 124.148 121.223 0.002 0.000 2.615 85 L HA 0.055 4.395 4.340 0.000 0.000 0.271 85 L C 0.113 177.009 176.870 0.044 0.000 1.183 85 L CA 0.542 55.401 54.840 0.032 0.000 0.933 85 L CB -0.440 41.656 42.059 0.062 0.000 1.199 85 L HN 0.682 nan 8.230 nan 0.000 0.487 86 A N 3.368 126.211 122.820 0.038 0.000 2.409 86 A HA 0.540 4.860 4.320 0.000 0.000 0.267 86 A C 1.074 178.689 177.584 0.052 0.000 1.127 86 A CA 0.146 52.209 52.037 0.042 0.000 0.795 86 A CB 0.230 19.249 19.000 0.031 0.000 1.061 86 A HN 0.874 nan 8.150 nan 0.000 0.502 87 G N 1.166 110.003 108.800 0.062 0.000 3.609 87 G HA2 0.047 4.007 3.960 0.000 0.000 0.280 87 G HA3 0.047 4.007 3.960 0.000 0.000 0.280 87 G C 0.668 175.592 174.900 0.040 0.000 1.155 87 G CA 0.270 45.407 45.100 0.062 0.000 0.876 87 G HN 0.964 nan 8.290 nan 0.000 0.535 88 N N -0.821 117.898 118.700 0.031 0.000 2.457 88 N HA -0.018 4.722 4.740 0.000 0.000 0.180 88 N C 1.269 176.786 175.510 0.011 0.000 1.050 88 N CA 0.107 53.169 53.050 0.019 0.000 0.906 88 N CB 0.119 38.617 38.487 0.018 0.000 0.968 88 N HN 0.147 nan 8.380 nan 0.000 0.445 89 S N -0.016 115.692 115.700 0.014 0.000 2.600 89 S HA 0.214 4.684 4.470 0.000 0.000 0.265 89 S C -0.006 174.595 174.600 0.002 0.000 1.325 89 S CA -0.631 57.573 58.200 0.007 0.000 1.002 89 S CB 1.086 64.292 63.200 0.009 0.000 0.921 89 S HN 0.262 nan 8.310 nan 0.000 0.554 90 S N 1.500 117.196 115.700 -0.006 0.000 2.690 90 S HA 0.499 4.969 4.470 0.000 0.000 0.291 90 S C -0.329 174.254 174.600 -0.029 0.000 1.138 90 S CA -0.749 57.440 58.200 -0.018 0.000 1.013 90 S CB 0.588 63.777 63.200 -0.019 0.000 1.053 90 S HN 0.665 nan 8.310 nan 0.000 0.539 91 L N 1.449 122.631 121.223 -0.068 0.000 2.514 91 L HA 0.056 4.396 4.340 0.000 0.000 0.280 91 L C 0.067 176.933 176.870 -0.006 0.000 1.223 91 L CA -0.362 54.413 54.840 -0.108 0.000 0.864 91 L CB -0.121 41.733 42.059 -0.341 0.000 1.118 91 L HN 0.658 nan 8.230 nan 0.000 0.494 92 c N 4.134 122.716 118.600 -0.031 0.000 2.662 92 c HA 0.172 4.742 4.570 0.000 0.000 0.420 92 c C -1.563 172.540 174.090 0.022 0.000 1.314 92 c CA -1.084 55.225 56.329 -0.033 0.000 1.963 92 c CB -0.383 42.058 42.510 -0.115 0.000 2.686 92 c HN 0.515 nan 8.230 nan 0.000 0.609 93 P HA 0.322 nan 4.420 nan 0.000 0.271 93 P C -0.639 176.503 177.300 -0.265 0.000 1.220 93 P CA 0.535 63.551 63.100 -0.141 0.000 0.768 93 P CB 0.416 32.049 31.700 -0.111 0.000 0.848 94 I N -0.457 119.858 120.570 -0.424 0.000 3.042 94 I HA 0.492 4.662 4.170 0.000 0.000 0.310 94 I C 0.169 176.024 176.117 -0.438 0.000 1.117 94 I CA -1.025 59.981 61.300 -0.490 0.000 1.003 94 I CB 2.340 39.881 38.000 -0.765 0.000 1.228 94 I HN 0.001 nan 8.210 nan 0.000 0.443 95 N N 1.399 119.863 118.700 -0.393 0.000 2.382 95 N HA 0.365 5.105 4.740 0.000 0.000 0.200 95 N C 0.308 175.718 175.510 -0.168 0.000 1.122 95 N CA 0.562 53.480 53.050 -0.219 0.000 0.870 95 N CB 1.813 40.212 38.487 -0.147 0.000 1.176 95 N HN 0.942 nan 8.380 nan 0.000 0.474 96 G N -0.372 108.139 108.800 -0.483 0.000 2.490 96 G HA2 0.439 4.399 3.960 0.000 0.000 0.308 96 G HA3 0.439 4.399 3.960 0.000 0.000 0.308 96 G C -2.221 172.208 174.900 -0.786 0.000 1.286 96 G CA -0.790 44.032 45.100 -0.462 0.000 0.825 96 G HN 0.063 nan 8.290 nan 0.000 0.479 97 W N 0.486 121.749 121.300 -0.063 0.000 2.619 97 W HA 0.706 5.366 4.660 0.000 0.000 0.327 97 W C 0.190 176.795 176.519 0.143 0.000 1.027 97 W CA -0.567 56.784 57.345 0.009 0.000 1.233 97 W CB 2.231 31.732 29.460 0.069 0.000 1.370 97 W HN 0.754 nan 8.180 nan 0.000 0.453 98 A N 2.733 125.718 122.820 0.275 0.000 2.309 98 A HA 0.690 5.010 4.320 0.000 0.000 0.298 98 A C -0.177 177.537 177.584 0.216 0.000 1.165 98 A CA -0.704 51.467 52.037 0.223 0.000 0.821 98 A CB 0.342 19.398 19.000 0.095 0.000 1.102 98 A HN 0.552 nan 8.150 nan 0.000 0.500 99 V N 1.895 121.830 119.914 0.035 0.000 2.673 99 V HA -0.019 4.101 4.120 0.000 0.000 0.303 99 V C 0.726 176.649 176.094 -0.286 0.000 1.046 99 V CA 0.594 62.577 62.300 -0.529 0.000 1.126 99 V CB -0.457 30.951 31.823 -0.692 0.000 0.934 99 V HN 0.970 nan 8.190 nan 0.000 0.487 100 Y N 2.924 122.890 120.300 -0.558 0.000 2.673 100 Y HA 0.326 4.876 4.550 0.000 0.000 0.278 100 Y C 1.222 176.970 175.900 -0.253 0.000 1.127 100 Y CA 0.632 58.567 58.100 -0.275 0.000 1.261 100 Y CB 0.721 39.096 38.460 -0.141 0.000 1.412 100 Y HN 0.833 nan 8.280 nan 0.000 0.496 101 S N 0.193 115.680 115.700 -0.355 0.000 2.570 101 S HA 0.576 5.046 4.470 0.000 0.000 0.270 101 S C -1.480 172.949 174.600 -0.286 0.000 1.149 101 S CA -0.910 57.091 58.200 -0.332 0.000 0.837 101 S CB 2.735 65.767 63.200 -0.279 0.000 1.124 101 S HN 0.192 nan 8.310 nan 0.000 0.465 102 K N 0.599 120.883 120.400 -0.193 0.000 2.550 102 K HA 0.371 4.691 4.320 0.000 0.000 0.252 102 K C -1.077 175.476 176.600 -0.078 0.000 0.943 102 K CA -0.425 55.796 56.287 -0.110 0.000 0.806 102 K CB 1.429 33.897 32.500 -0.054 0.000 1.289 102 K HN 0.767 nan 8.250 nan 0.000 0.435 103 D N 2.371 122.734 120.400 -0.062 0.000 2.392 103 D HA 0.003 4.643 4.640 0.000 0.000 0.206 103 D C -0.217 176.055 176.300 -0.046 0.000 1.046 103 D CA 0.130 54.085 54.000 -0.074 0.000 0.865 103 D CB -0.203 40.529 40.800 -0.113 0.000 0.969 103 D HN 0.799 nan 8.370 nan 0.000 0.509 104 N N -0.331 118.364 118.700 -0.008 0.000 2.693 104 N HA -0.257 4.483 4.740 0.000 0.000 0.249 104 N C 0.669 176.183 175.510 0.006 0.000 1.119 104 N CA 0.643 53.703 53.050 0.018 0.000 0.717 104 N CB -1.091 37.408 38.487 0.020 0.000 1.071 104 N HN 0.372 nan 8.380 nan 0.000 0.555 105 S N -0.540 115.146 115.700 -0.023 0.000 2.399 105 S HA -0.091 4.379 4.470 0.000 0.000 0.231 105 S C 1.558 176.153 174.600 -0.009 0.000 1.022 105 S CA 0.952 59.121 58.200 -0.051 0.000 0.983 105 S CB -0.079 63.050 63.200 -0.119 0.000 0.803 105 S HN 0.444 nan 8.310 nan 0.000 0.480 106 I N 1.290 121.888 120.570 0.047 0.000 2.406 106 I HA -0.058 4.112 4.170 0.000 0.000 0.249 106 I C 3.008 179.260 176.117 0.226 0.000 1.122 106 I CA 0.783 62.153 61.300 0.118 0.000 1.431 106 I CB -0.261 37.828 38.000 0.148 0.000 1.087 106 I HN 0.188 nan 8.210 nan 0.000 0.424 107 R N 1.018 121.618 120.500 0.167 0.000 2.080 107 R HA -0.133 4.207 4.340 0.000 0.000 0.236 107 R C 2.359 178.692 176.300 0.054 0.000 1.137 107 R CA 1.611 57.794 56.100 0.138 0.000 0.943 107 R CB -0.411 29.946 30.300 0.094 0.000 0.846 107 R HN 0.280 nan 8.270 nan 0.000 0.431 108 I N -0.012 120.571 120.570 0.022 0.000 2.208 108 I HA -0.205 3.965 4.170 0.000 0.000 0.245 108 I C 2.403 178.496 176.117 -0.040 0.000 1.097 108 I CA 1.508 62.795 61.300 -0.021 0.000 1.363 108 I CB -0.640 37.340 38.000 -0.034 0.000 1.051 108 I HN 0.371 nan 8.210 nan 0.000 0.413 109 G N -0.483 108.307 108.800 -0.017 0.000 2.535 109 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 109 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 109 G C 1.689 176.563 174.900 -0.044 0.000 1.122 109 G CA 0.916 45.995 45.100 -0.035 0.000 0.769 109 G HN 0.391 nan 8.290 nan 0.000 0.549 110 S N -0.280 115.349 115.700 -0.118 0.000 2.419 110 S HA -0.085 4.385 4.470 0.000 0.000 0.233 110 S C 2.065 176.484 174.600 -0.300 0.000 1.016 110 S CA 2.103 60.012 58.200 -0.485 0.000 0.974 110 S CB -0.115 62.685 63.200 -0.666 0.000 0.786 110 S HN 0.619 nan 8.310 nan 0.000 0.492 111 K N -0.850 119.445 120.400 -0.175 0.000 2.485 111 K HA 0.293 4.613 4.320 0.000 0.000 0.200 111 K C 1.101 177.646 176.600 -0.091 0.000 1.352 111 K CA 0.521 56.732 56.287 -0.126 0.000 0.953 111 K CB -0.248 32.191 32.500 -0.102 0.000 1.387 111 K HN 0.265 nan 8.250 nan 0.000 0.512 112 G N 0.771 109.521 108.800 -0.082 0.000 2.653 112 G HA2 0.079 4.039 3.960 0.000 0.000 0.265 112 G HA3 0.079 4.039 3.960 0.000 0.000 0.265 112 G C -0.905 173.933 174.900 -0.103 0.000 1.237 112 G CA -0.377 44.682 45.100 -0.068 0.000 0.946 112 G HN 0.297 nan 8.290 nan 0.000 0.522 113 D N 0.338 120.666 120.400 -0.121 0.000 2.500 113 D HA 0.343 4.983 4.640 0.000 0.000 0.219 113 D C -0.288 175.773 176.300 -0.398 0.000 1.137 113 D CA 0.086 53.937 54.000 -0.248 0.000 0.946 113 D CB 1.204 41.849 40.800 -0.259 0.000 1.022 113 D HN 0.002 nan 8.370 nan 0.000 0.518 114 V N 2.584 122.305 119.914 -0.321 0.000 2.495 114 V HA 0.340 4.460 4.120 0.000 0.000 0.298 114 V C 0.299 176.223 176.094 -0.283 0.000 1.031 114 V CA -0.931 61.182 62.300 -0.311 0.000 0.871 114 V CB 1.327 33.039 31.823 -0.185 0.000 0.988 114 V HN 0.284 nan 8.190 nan 0.000 0.432 115 F N 2.972 122.812 119.950 -0.183 0.000 2.563 115 F HA 0.185 4.712 4.527 0.000 0.000 0.363 115 F C 0.695 176.417 175.800 -0.130 0.000 1.123 115 F CA 0.220 58.142 58.000 -0.129 0.000 1.307 115 F CB 1.065 40.018 39.000 -0.080 0.000 1.115 115 F HN 0.387 nan 8.300 nan 0.000 0.592 116 V N 6.957 126.955 119.914 0.140 0.000 2.508 116 V HA 0.489 4.610 4.120 0.000 0.000 0.281 116 V C -0.283 175.875 176.094 0.107 0.000 1.041 116 V CA -0.206 62.134 62.300 0.068 0.000 1.016 116 V CB 0.164 32.013 31.823 0.043 0.000 0.984 116 V HN 0.648 nan 8.190 nan 0.000 0.478 117 I N 4.134 124.743 120.570 0.065 0.000 3.279 117 I HA 0.828 4.998 4.170 0.000 0.000 0.315 117 I C -0.521 175.630 176.117 0.056 0.000 1.187 117 I CA -1.244 60.096 61.300 0.066 0.000 0.953 117 I CB 2.420 40.426 38.000 0.010 0.000 1.279 117 I HN 0.657 nan 8.210 nan 0.000 0.465 118 R N 0.455 120.991 120.500 0.060 0.000 2.756 118 R HA 0.335 4.675 4.340 0.000 0.000 0.273 118 R C -1.308 175.018 176.300 0.044 0.000 1.030 118 R CA -0.897 55.216 56.100 0.021 0.000 0.887 118 R CB 1.502 31.794 30.300 -0.014 0.000 1.274 118 R HN 0.840 nan 8.270 nan 0.000 0.461 119 E N -0.424 119.775 120.200 -0.001 0.000 2.271 119 E HA -0.147 4.203 4.350 0.000 0.000 0.223 119 E C -2.586 174.097 176.600 0.139 0.000 1.223 119 E CA 0.456 56.927 56.400 0.118 0.000 0.704 119 E CB -1.335 28.479 29.700 0.189 0.000 1.194 119 E HN 0.229 nan 8.360 nan 0.000 0.375 120 P HA 0.474 nan 4.420 nan 0.000 0.276 120 P C -0.380 176.558 177.300 -0.603 0.000 1.244 120 P CA -0.322 62.659 63.100 -0.199 0.000 0.801 120 P CB 0.490 32.047 31.700 -0.240 0.000 1.006 121 F N -1.566 117.956 119.950 -0.713 0.000 2.741 121 F HA 0.668 5.195 4.527 0.000 0.000 0.311 121 F C -1.742 173.745 175.800 -0.522 0.000 1.149 121 F CA -1.299 56.024 58.000 -1.128 0.000 0.930 121 F CB 0.733 39.490 39.000 -0.405 0.000 1.312 121 F HN 0.044 nan 8.300 nan 0.000 0.450 122 I N 1.795 122.175 120.570 -0.316 0.000 2.530 122 I HA 0.666 4.836 4.170 0.000 0.000 0.297 122 I C -0.547 175.606 176.117 0.061 0.000 1.011 122 I CA -0.805 60.309 61.300 -0.311 0.000 1.107 122 I CB 2.015 39.483 38.000 -0.887 0.000 1.285 122 I HN 0.745 nan 8.210 nan 0.000 0.436 123 S N 3.818 119.643 115.700 0.209 0.000 2.537 123 S HA 0.632 5.102 4.470 0.000 0.000 0.270 123 S C -1.328 173.627 174.600 0.591 0.000 1.142 123 S CA -0.408 58.094 58.200 0.503 0.000 0.870 123 S CB 1.362 64.962 63.200 0.668 0.000 1.112 123 S HN 0.686 nan 8.310 nan 0.000 0.466 124 c N 2.605 121.521 118.600 0.527 0.000 2.614 124 c HA 0.917 5.487 4.570 0.000 0.000 0.320 124 c C 0.965 175.139 174.090 0.140 0.000 1.200 124 c CA -0.581 55.974 56.329 0.377 0.000 1.700 124 c CB 1.243 43.939 42.510 0.309 0.000 2.275 124 c HN 1.007 nan 8.230 nan 0.000 0.492 125 S N 0.639 116.293 115.700 -0.076 0.000 2.618 125 S HA 0.339 4.809 4.470 0.000 0.000 0.284 125 S C 0.887 175.409 174.600 -0.131 0.000 1.102 125 S CA -0.101 57.831 58.200 -0.447 0.000 0.984 125 S CB -0.026 62.491 63.200 -1.138 0.000 1.280 125 S HN 0.912 nan 8.310 nan 0.000 0.525 126 H N 0.017 118.907 119.070 -0.300 0.000 2.539 126 H HA 0.400 4.956 4.556 0.000 0.000 0.267 126 H C 1.088 176.366 175.328 -0.084 0.000 0.982 126 H CA 0.343 56.320 56.048 -0.118 0.000 1.146 126 H CB -0.427 29.292 29.762 -0.072 0.000 1.382 126 H HN 0.463 nan 8.280 nan 0.000 0.577 127 L N -0.074 120.853 121.223 -0.495 0.000 2.806 127 L HA 0.239 4.580 4.340 0.000 0.000 0.242 127 L C 0.339 177.119 176.870 -0.149 0.000 1.068 127 L CA 0.078 54.701 54.840 -0.361 0.000 0.923 127 L CB 0.636 42.394 42.059 -0.502 0.000 1.364 127 L HN 0.202 nan 8.230 nan 0.000 0.511 128 E N -1.156 118.988 120.200 -0.094 0.000 2.433 128 E HA 0.520 4.870 4.350 0.000 0.000 0.273 128 E C -1.586 175.088 176.600 0.123 0.000 0.950 128 E CA -0.863 55.552 56.400 0.025 0.000 0.796 128 E CB 2.304 32.032 29.700 0.046 0.000 1.330 128 E HN -0.146 nan 8.360 nan 0.000 0.455 129 c N 0.485 119.165 118.600 0.133 0.000 2.498 129 c HA 0.651 5.221 4.570 0.000 0.000 0.316 129 c C -0.584 173.543 174.090 0.062 0.000 1.209 129 c CA -0.473 55.957 56.329 0.169 0.000 1.518 129 c CB 0.756 43.387 42.510 0.203 0.000 2.147 129 c HN 0.612 nan 8.230 nan 0.000 0.483 130 R N 1.307 121.822 120.500 0.025 0.000 2.807 130 R HA 0.649 4.989 4.340 0.000 0.000 0.276 130 R C -1.035 175.078 176.300 -0.311 0.000 0.979 130 R CA -0.516 55.441 56.100 -0.238 0.000 0.928 130 R CB 1.963 31.937 30.300 -0.543 0.000 1.191 130 R HN 0.617 nan 8.270 nan 0.000 0.471 131 T N 2.599 116.924 114.554 -0.381 0.000 2.749 131 T HA 0.417 4.767 4.350 0.000 0.000 0.287 131 T C -0.563 173.827 174.700 -0.517 0.000 0.970 131 T CA -0.236 61.653 62.100 -0.352 0.000 0.980 131 T CB 0.199 68.941 68.868 -0.210 0.000 0.924 131 T HN 0.169 nan 8.240 nan 0.000 0.456 132 F N 3.374 122.874 119.950 -0.750 0.000 2.403 132 F HA 0.778 5.305 4.527 0.000 0.000 0.326 132 F C 0.035 175.440 175.800 -0.659 0.000 1.081 132 F CA -1.113 56.296 58.000 -0.985 0.000 1.041 132 F CB 1.052 39.147 39.000 -1.507 0.000 1.234 132 F HN 0.587 nan 8.300 nan 0.000 0.503 133 F N -1.089 118.670 119.950 -0.318 0.000 2.744 133 F HA 0.572 5.099 4.527 0.000 0.000 0.311 133 F C -2.151 173.573 175.800 -0.126 0.000 1.144 133 F CA -1.531 56.346 58.000 -0.204 0.000 0.938 133 F CB 1.017 39.886 39.000 -0.218 0.000 1.292 133 F HN 0.150 nan 8.300 nan 0.000 0.444 134 L N 3.029 124.330 121.223 0.130 0.000 2.272 134 L HA 0.432 4.773 4.340 0.000 0.000 0.284 134 L C 0.404 177.332 176.870 0.097 0.000 1.045 134 L CA -0.655 54.223 54.840 0.063 0.000 0.842 134 L CB 1.366 43.489 42.059 0.107 0.000 1.224 134 L HN 0.958 nan 8.230 nan 0.000 0.430 135 T N -0.677 113.887 114.554 0.018 0.000 2.748 135 T HA 0.070 4.421 4.350 0.000 0.000 0.304 135 T C 0.621 175.343 174.700 0.036 0.000 1.041 135 T CA -0.450 61.633 62.100 -0.028 0.000 1.033 135 T CB 1.194 69.841 68.868 -0.368 0.000 0.995 135 T HN 0.480 nan 8.240 nan 0.000 0.536 136 Q N 0.062 119.911 119.800 0.082 0.000 2.188 136 Q HA 0.229 4.569 4.340 0.000 0.000 0.212 136 Q C 1.368 177.451 176.000 0.140 0.000 0.846 136 Q CA 0.433 56.310 55.803 0.124 0.000 0.989 136 Q CB 0.455 29.273 28.738 0.133 0.000 1.114 136 Q HN 1.229 nan 8.270 nan 0.000 0.488 137 G N 1.266 110.131 108.800 0.108 0.000 2.305 137 G HA2 -0.200 3.760 3.960 0.000 0.000 0.287 137 G HA3 -0.200 3.760 3.960 0.000 0.000 0.287 137 G C 0.101 175.087 174.900 0.143 0.000 1.036 137 G CA 0.581 45.758 45.100 0.128 0.000 0.887 137 G HN 0.591 nan 8.290 nan 0.000 0.505 138 A N -1.258 121.698 122.820 0.226 0.000 2.599 138 A HA 0.864 5.184 4.320 0.000 0.000 0.290 138 A C -0.697 176.980 177.584 0.155 0.000 1.101 138 A CA -0.742 51.387 52.037 0.154 0.000 0.674 138 A CB 1.119 20.199 19.000 0.132 0.000 1.277 138 A HN 0.805 nan 8.150 nan 0.000 0.419 139 L N 0.723 121.960 121.223 0.024 0.000 2.342 139 L HA 0.497 4.837 4.340 0.000 0.000 0.271 139 L C -0.438 176.366 176.870 -0.109 0.000 1.008 139 L CA -0.834 53.955 54.840 -0.085 0.000 0.818 139 L CB 1.619 43.581 42.059 -0.161 0.000 1.296 139 L HN 0.683 nan 8.230 nan 0.000 0.427 140 L N 2.819 123.938 121.223 -0.174 0.000 2.514 140 L HA -0.031 4.309 4.340 0.000 0.000 0.280 140 L C 1.022 177.772 176.870 -0.199 0.000 1.223 140 L CA 0.406 55.074 54.840 -0.286 0.000 0.864 140 L CB -0.156 41.740 42.059 -0.272 0.000 1.118 140 L HN 0.770 nan 8.230 nan 0.000 0.494 141 N N 0.618 119.170 118.700 -0.246 0.000 2.782 141 N HA -0.201 4.539 4.740 0.000 0.000 0.251 141 N C -0.635 174.842 175.510 -0.054 0.000 1.101 141 N CA 1.186 54.187 53.050 -0.082 0.000 0.764 141 N CB -0.781 37.690 38.487 -0.027 0.000 1.122 141 N HN 0.839 nan 8.380 nan 0.000 0.561 142 D N -0.585 119.780 120.400 -0.058 0.000 2.419 142 D HA 0.358 4.998 4.640 0.000 0.000 0.234 142 D C 1.329 177.629 176.300 0.000 0.000 1.014 142 D CA -0.365 53.632 54.000 -0.005 0.000 0.919 142 D CB 0.943 41.762 40.800 0.031 0.000 1.366 142 D HN 0.163 nan 8.370 nan 0.000 0.490 143 K N 0.895 121.277 120.400 -0.030 0.000 2.209 143 K HA -0.157 4.164 4.320 0.000 0.000 0.204 143 K C 0.960 177.475 176.600 -0.141 0.000 1.048 143 K CA 1.119 57.343 56.287 -0.104 0.000 0.940 143 K CB -0.201 32.187 32.500 -0.186 0.000 0.729 143 K HN 0.467 nan 8.250 nan 0.000 0.451 144 H N 1.172 120.244 119.070 0.003 0.000 2.563 144 H HA 0.014 4.570 4.556 0.000 0.000 0.272 144 H C 1.718 177.061 175.328 0.025 0.000 1.005 144 H CA 1.258 57.308 56.048 0.004 0.000 1.171 144 H CB 0.282 30.034 29.762 -0.015 0.000 1.351 144 H HN 0.504 nan 8.280 nan 0.000 0.602 145 S N -0.269 115.491 115.700 0.102 0.000 2.593 145 S HA -0.064 4.406 4.470 0.000 0.000 0.217 145 S C 0.708 175.395 174.600 0.145 0.000 0.966 145 S CA -0.474 57.789 58.200 0.104 0.000 0.914 145 S CB -0.256 62.954 63.200 0.017 0.000 0.776 145 S HN 0.335 nan 8.310 nan 0.000 0.523 146 N N 1.022 119.783 118.700 0.102 0.000 2.265 146 N HA 0.170 4.910 4.740 0.000 0.000 0.231 146 N C 1.013 176.581 175.510 0.096 0.000 1.266 146 N CA 0.686 53.792 53.050 0.094 0.000 0.862 146 N CB -0.079 38.432 38.487 0.040 0.000 1.100 146 N HN 0.416 nan 8.380 nan 0.000 0.439 147 G N 1.017 109.862 108.800 0.074 0.000 2.485 147 G HA2 -0.320 3.640 3.960 0.000 0.000 0.315 147 G HA3 -0.320 3.640 3.960 0.000 0.000 0.315 147 G C 0.789 175.729 174.900 0.068 0.000 0.914 147 G CA 1.252 46.384 45.100 0.055 0.000 0.889 147 G HN 0.805 nan 8.290 nan 0.000 0.512 148 T N -2.719 111.898 114.554 0.104 0.000 3.308 148 T HA 0.162 4.512 4.350 0.000 0.000 0.255 148 T C 2.029 176.772 174.700 0.072 0.000 1.162 148 T CA 0.758 62.923 62.100 0.109 0.000 1.031 148 T CB 0.192 69.154 68.868 0.156 0.000 0.973 148 T HN 0.445 nan 8.240 nan 0.000 0.544 149 V N 1.452 121.386 119.914 0.035 0.000 3.141 149 V HA -0.163 3.958 4.120 0.000 0.000 0.265 149 V C 2.628 178.726 176.094 0.006 0.000 1.126 149 V CA 1.207 63.508 62.300 0.002 0.000 1.141 149 V CB -1.048 30.758 31.823 -0.028 0.000 0.743 149 V HN 0.692 nan 8.190 nan 0.000 0.492 150 K N 0.328 120.738 120.400 0.016 0.000 2.001 150 K HA -0.282 4.038 4.320 0.000 0.000 0.214 150 K C 1.236 177.825 176.600 -0.019 0.000 1.050 150 K CA 2.042 58.329 56.287 -0.001 0.000 0.934 150 K CB -0.221 32.285 32.500 0.010 0.000 0.718 150 K HN 0.381 nan 8.250 nan 0.000 0.443 151 D N -0.756 119.643 120.400 -0.001 0.000 2.511 151 D HA -0.107 4.533 4.640 0.000 0.000 0.250 151 D C -0.514 175.762 176.300 -0.040 0.000 0.782 151 D CA 1.297 55.291 54.000 -0.011 0.000 1.711 151 D CB -0.596 40.178 40.800 -0.044 0.000 1.347 151 D HN 0.318 nan 8.370 nan 0.000 0.692 152 R N 0.642 121.038 120.500 -0.175 0.000 2.439 152 R HA 0.677 5.017 4.340 0.000 0.000 0.310 152 R C -0.481 175.710 176.300 -0.181 0.000 0.955 152 R CA -0.215 55.663 56.100 -0.370 0.000 0.853 152 R CB 2.282 31.978 30.300 -1.006 0.000 1.171 152 R HN 0.268 nan 8.270 nan 0.000 0.449 153 S N 1.266 116.971 115.700 0.008 0.000 2.588 153 S HA 0.420 4.890 4.470 0.000 0.000 0.269 153 S C -2.544 172.099 174.600 0.072 0.000 1.157 153 S CA -1.230 56.984 58.200 0.025 0.000 0.824 153 S CB 2.107 65.342 63.200 0.059 0.000 1.126 153 S HN 0.259 nan 8.310 nan 0.000 0.464 154 P HA 0.133 nan 4.420 nan 0.000 0.234 154 P C 0.365 177.548 177.300 -0.195 0.000 1.167 154 P CA 1.005 63.999 63.100 -0.176 0.000 0.763 154 P CB -0.314 31.189 31.700 -0.327 0.000 0.835 155 H N -2.500 116.638 119.070 0.114 0.000 2.592 155 H HA 0.218 4.774 4.556 0.000 0.000 0.265 155 H C 0.874 176.256 175.328 0.090 0.000 0.955 155 H CA -0.448 55.654 56.048 0.089 0.000 1.175 155 H CB 0.092 29.901 29.762 0.077 0.000 1.433 155 H HN -0.134 nan 8.280 nan 0.000 0.537 156 R N 2.445 123.058 120.500 0.189 0.000 2.484 156 R HA 0.058 4.398 4.340 0.000 0.000 0.293 156 R C -0.292 176.061 176.300 0.087 0.000 1.023 156 R CA 0.351 56.541 56.100 0.151 0.000 1.037 156 R CB 0.140 30.572 30.300 0.220 0.000 0.951 156 R HN 0.311 nan 8.270 nan 0.000 0.418 157 T N 1.455 116.020 114.554 0.018 0.000 2.900 157 T HA 0.434 4.784 4.350 0.000 0.000 0.295 157 T C -0.921 173.656 174.700 -0.204 0.000 1.044 157 T CA -1.060 61.006 62.100 -0.056 0.000 0.995 157 T CB 1.287 70.195 68.868 0.067 0.000 1.072 157 T HN 0.339 nan 8.240 nan 0.000 0.473 158 L N 3.492 124.527 121.223 -0.315 0.000 2.278 158 L HA 0.658 4.998 4.340 0.000 0.000 0.287 158 L C -0.606 175.891 176.870 -0.622 0.000 1.072 158 L CA -0.043 54.563 54.840 -0.389 0.000 0.819 158 L CB -0.138 41.752 42.059 -0.281 0.000 1.176 158 L HN 0.812 nan 8.230 nan 0.000 0.435 159 M N 3.422 122.517 119.600 -0.841 0.000 2.755 159 M HA 0.682 5.162 4.480 0.000 0.000 0.298 159 M C -0.411 175.029 176.300 -1.433 0.000 1.251 159 M CA -0.721 53.992 55.300 -0.978 0.000 0.817 159 M CB 2.438 34.575 32.600 -0.772 0.000 1.760 159 M HN 0.650 nan 8.290 nan 0.000 0.473 160 S N 0.065 115.128 115.700 -1.062 0.000 2.579 160 S HA 0.901 5.371 4.470 0.000 0.000 0.272 160 S C -0.957 173.371 174.600 -0.454 0.000 1.141 160 S CA -0.792 56.779 58.200 -1.048 0.000 0.843 160 S CB 1.760 63.961 63.200 -1.665 0.000 1.122 160 S HN 1.145 nan 8.310 nan 0.000 0.468 161 C N -1.353 117.784 119.300 -0.272 0.000 3.318 161 C HA 0.869 5.329 4.460 0.000 0.000 0.322 161 C C -3.240 171.629 174.990 -0.201 0.000 1.398 161 C CA -1.926 57.001 59.018 -0.152 0.000 1.339 161 C CB 0.477 28.220 27.740 0.005 0.000 1.668 161 C HN 0.679 nan 8.230 nan 0.000 0.462 162 P HA 0.258 nan 4.420 nan 0.000 0.268 162 P C 0.159 177.377 177.300 -0.138 0.000 1.205 162 P CA 0.130 63.150 63.100 -0.133 0.000 0.771 162 P CB 0.357 32.001 31.700 -0.094 0.000 0.858 163 V N 0.233 120.067 119.914 -0.134 0.000 2.720 163 V HA 0.289 4.409 4.120 0.000 0.000 0.307 163 V C 1.533 177.530 176.094 -0.162 0.000 1.071 163 V CA 0.648 62.858 62.300 -0.150 0.000 1.199 163 V CB -0.942 30.807 31.823 -0.124 0.000 0.900 163 V HN 1.000 nan 8.190 nan 0.000 0.494 164 G N 2.410 111.111 108.800 -0.164 0.000 2.217 164 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 164 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 164 G C 0.005 174.828 174.900 -0.129 0.000 0.990 164 G CA 0.336 45.343 45.100 -0.156 0.000 0.627 164 G HN 0.933 nan 8.290 nan 0.000 0.522 165 E N 0.795 120.918 120.200 -0.127 0.000 2.313 165 E HA 0.594 4.944 4.350 0.000 0.000 0.272 165 E C 0.655 177.172 176.600 -0.138 0.000 1.038 165 E CA -0.147 56.186 56.400 -0.112 0.000 0.863 165 E CB 1.305 30.949 29.700 -0.093 0.000 1.060 165 E HN 0.657 nan 8.360 nan 0.000 0.402 166 A N 4.500 127.244 122.820 -0.126 0.000 2.520 166 A HA 0.157 4.477 4.320 0.000 0.000 0.245 166 A C -2.030 175.436 177.584 -0.196 0.000 1.072 166 A CA -1.095 50.847 52.037 -0.158 0.000 0.761 166 A CB -0.342 18.586 19.000 -0.121 0.000 1.004 166 A HN 0.346 nan 8.150 nan 0.000 0.499 167 P HA 0.109 nan 4.420 nan 0.000 0.269 167 P C 0.025 177.247 177.300 -0.130 0.000 1.252 167 P CA 0.411 63.311 63.100 -0.334 0.000 0.780 167 P CB 1.376 32.479 31.700 -0.994 0.000 0.829 168 S N 3.548 119.195 115.700 -0.088 0.000 4.383 168 S HA 0.213 4.683 4.470 0.000 0.000 0.216 168 S C 0.645 175.033 174.600 -0.353 0.000 1.122 168 S CA -0.241 57.727 58.200 -0.387 0.000 1.745 168 S CB -0.730 62.255 63.200 -0.359 0.000 1.094 168 S HN 0.406 nan 8.310 nan 0.000 0.754 169 Y N 2.208 122.479 120.300 -0.049 0.000 4.730 169 Y HA -0.294 4.256 4.550 0.000 0.000 0.199 169 Y C 1.272 177.165 175.900 -0.013 0.000 0.992 169 Y CA 1.202 59.283 58.100 -0.032 0.000 1.692 169 Y CB -1.564 36.862 38.460 -0.057 0.000 1.582 169 Y HN 0.696 nan 8.280 nan 0.000 0.563 170 N N -1.819 116.932 118.700 0.084 0.000 2.082 170 N HA 0.077 4.817 4.740 0.000 0.000 0.228 170 N C -0.641 174.898 175.510 0.049 0.000 1.341 170 N CA 0.260 53.342 53.050 0.054 0.000 0.873 170 N CB 0.192 38.692 38.487 0.022 0.000 1.137 170 N HN 0.040 nan 8.380 nan 0.000 0.505 171 S N 1.016 116.779 115.700 0.105 0.000 2.480 171 S HA 0.308 4.778 4.470 0.000 0.000 0.286 171 S C -0.176 174.453 174.600 0.047 0.000 1.180 171 S CA -0.747 57.525 58.200 0.120 0.000 1.075 171 S CB 2.004 65.404 63.200 0.334 0.000 0.996 171 S HN 0.225 nan 8.310 nan 0.000 0.487 172 R N 2.376 122.834 120.500 -0.070 0.000 2.298 172 R HA 0.222 4.562 4.340 0.000 0.000 0.310 172 R C -0.754 175.478 176.300 -0.114 0.000 1.068 172 R CA -0.425 55.626 56.100 -0.081 0.000 0.957 172 R CB 0.286 30.489 30.300 -0.163 0.000 1.003 172 R HN 0.603 nan 8.270 nan 0.000 0.454 173 F N 4.215 124.085 119.950 -0.133 0.000 2.484 173 F HA 0.063 4.590 4.527 0.000 0.000 0.360 173 F C 0.662 176.374 175.800 -0.147 0.000 1.101 173 F CA 0.403 58.315 58.000 -0.148 0.000 1.251 173 F CB 0.915 39.862 39.000 -0.088 0.000 1.132 173 F HN 0.644 nan 8.300 nan 0.000 0.570 174 E N 2.365 121.895 120.200 -1.117 0.000 2.378 174 E HA 0.177 4.527 4.350 0.000 0.000 0.200 174 E C -0.191 175.925 176.600 -0.806 0.000 0.882 174 E CA 0.252 56.232 56.400 -0.700 0.000 1.061 174 E CB 0.716 30.165 29.700 -0.418 0.000 1.049 174 E HN 0.488 nan 8.360 nan 0.000 0.494 175 S N -0.240 114.790 115.700 -1.115 0.000 2.565 175 S HA 0.311 4.781 4.470 0.000 0.000 0.274 175 S C -1.227 173.160 174.600 -0.355 0.000 1.144 175 S CA -0.611 57.276 58.200 -0.521 0.000 0.849 175 S CB 1.719 64.756 63.200 -0.271 0.000 1.103 175 S HN -0.069 nan 8.310 nan 0.000 0.455 176 V N 2.458 122.370 119.914 -0.003 0.000 2.470 176 V HA 0.728 4.848 4.120 0.000 0.000 0.276 176 V C 0.390 176.413 176.094 -0.119 0.000 1.040 176 V CA 0.415 62.730 62.300 0.026 0.000 1.008 176 V CB 0.236 32.111 31.823 0.087 0.000 0.990 176 V HN 1.024 nan 8.190 nan 0.000 0.477 177 A N 5.502 128.242 122.820 -0.133 0.000 2.582 177 A HA 0.593 4.913 4.320 0.000 0.000 0.297 177 A C -0.407 177.120 177.584 -0.096 0.000 1.059 177 A CA -0.712 51.180 52.037 -0.242 0.000 0.705 177 A CB 1.065 19.935 19.000 -0.216 0.000 1.279 177 A HN 1.007 nan 8.150 nan 0.000 0.404 178 W N 1.312 122.615 121.300 0.005 0.000 2.846 178 W HA 0.567 5.227 4.660 0.000 0.000 0.391 178 W C -0.039 176.505 176.519 0.040 0.000 1.011 178 W CA 0.260 57.618 57.345 0.022 0.000 1.832 178 W CB 0.192 29.664 29.460 0.020 0.000 1.151 178 W HN 0.961 nan 8.180 nan 0.000 0.582 179 S N 0.900 116.661 115.700 0.102 0.000 2.542 179 S HA 0.697 5.167 4.470 0.000 0.000 0.276 179 S C -1.248 173.340 174.600 -0.020 0.000 1.148 179 S CA 0.047 58.330 58.200 0.138 0.000 0.886 179 S CB 1.258 64.607 63.200 0.247 0.000 1.109 179 S HN 0.441 nan 8.310 nan 0.000 0.458 180 A N 1.967 124.807 122.820 0.034 0.000 2.599 180 A HA 0.952 5.272 4.320 0.000 0.000 0.290 180 A C -0.606 176.945 177.584 -0.054 0.000 1.101 180 A CA -0.277 51.759 52.037 -0.003 0.000 0.674 180 A CB 1.288 20.322 19.000 0.057 0.000 1.277 180 A HN 1.551 nan 8.150 nan 0.000 0.419 181 S N -1.183 114.467 115.700 -0.084 0.000 2.596 181 S HA 0.927 5.398 4.470 0.000 0.000 0.270 181 S C -1.121 173.425 174.600 -0.091 0.000 1.155 181 S CA 0.363 58.435 58.200 -0.213 0.000 0.827 181 S CB 1.583 64.699 63.200 -0.140 0.000 1.130 181 S HN 2.631 nan 8.310 nan 0.000 0.467 182 A N 0.543 123.308 122.820 -0.092 0.000 2.608 182 A HA 0.839 5.159 4.320 0.000 0.000 0.292 182 A C -0.851 176.798 177.584 0.108 0.000 1.066 182 A CA -0.189 51.785 52.037 -0.104 0.000 0.676 182 A CB 0.469 19.057 19.000 -0.687 0.000 1.277 182 A HN 2.308 nan 8.150 nan 0.000 0.413 183 c N -0.674 118.104 118.600 0.297 0.000 3.275 183 c HA 0.791 5.361 4.570 0.000 0.000 0.345 183 c C -0.886 173.367 174.090 0.272 0.000 1.257 183 c CA -0.754 55.806 56.329 0.385 0.000 1.203 183 c CB 0.394 43.051 42.510 0.245 0.000 1.492 183 c HN 1.395 nan 8.230 nan 0.000 0.484 184 H N 0.799 119.774 119.070 -0.158 0.000 2.466 184 H HA 0.559 5.115 4.556 0.000 0.000 0.338 184 H C 0.549 175.761 175.328 -0.193 0.000 1.091 184 H CA 0.144 55.889 56.048 -0.505 0.000 1.207 184 H CB 1.457 30.474 29.762 -1.242 0.000 1.466 184 H HN 0.834 nan 8.280 nan 0.000 0.493 185 D N 2.651 122.928 120.400 -0.204 0.000 2.340 185 D HA 0.136 4.776 4.640 0.000 0.000 0.217 185 D C 1.438 177.736 176.300 -0.003 0.000 1.081 185 D CA 0.587 54.567 54.000 -0.032 0.000 0.842 185 D CB 0.361 41.165 40.800 0.006 0.000 0.934 185 D HN 0.867 nan 8.370 nan 0.000 0.511 186 G N -0.823 108.042 108.800 0.108 0.000 2.259 186 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 186 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 186 G C 1.167 175.960 174.900 -0.177 0.000 1.001 186 G CA 0.449 45.527 45.100 -0.036 0.000 0.627 186 G HN 0.394 nan 8.290 nan 0.000 0.501 187 T N -0.005 114.444 114.554 -0.174 0.000 3.111 187 T HA 0.508 4.858 4.350 0.000 0.000 0.236 187 T C 0.977 175.504 174.700 -0.289 0.000 0.984 187 T CA 1.680 63.694 62.100 -0.143 0.000 1.195 187 T CB 0.243 69.088 68.868 -0.040 0.000 0.929 187 T HN 1.281 nan 8.240 nan 0.000 0.431 188 S N -1.014 114.236 115.700 -0.750 0.000 2.688 188 S HA 0.575 5.045 4.470 0.000 0.000 0.275 188 S C -1.960 171.948 174.600 -1.153 0.000 1.175 188 S CA -1.280 56.359 58.200 -0.935 0.000 0.818 188 S CB 0.824 63.649 63.200 -0.625 0.000 1.157 188 S HN 0.402 nan 8.310 nan 0.000 0.482 189 W N 0.992 122.000 121.300 -0.488 0.000 2.238 189 W HA 0.544 5.204 4.660 0.000 0.000 0.321 189 W C -0.179 176.219 176.519 -0.201 0.000 1.293 189 W CA -0.209 57.023 57.345 -0.189 0.000 1.204 189 W CB 0.694 30.194 29.460 0.068 0.000 1.167 189 W HN 0.524 nan 8.180 nan 0.000 0.553 190 L N 5.005 126.367 121.223 0.232 0.000 2.287 190 L HA 0.587 4.927 4.340 0.000 0.000 0.287 190 L C 0.092 177.058 176.870 0.161 0.000 1.022 190 L CA -0.218 54.745 54.840 0.205 0.000 0.814 190 L CB 0.823 42.997 42.059 0.192 0.000 1.217 190 L HN 0.382 nan 8.230 nan 0.000 0.420 191 T N 2.989 117.596 114.554 0.088 0.000 2.855 191 T HA 0.731 5.081 4.350 0.000 0.000 0.281 191 T C -0.186 174.495 174.700 -0.033 0.000 1.007 191 T CA -0.537 61.559 62.100 -0.006 0.000 1.009 191 T CB 1.257 70.103 68.868 -0.037 0.000 0.983 191 T HN 0.490 nan 8.240 nan 0.000 0.455 192 I N 2.056 122.587 120.570 -0.065 0.000 2.439 192 I HA 0.568 4.739 4.170 0.000 0.000 0.283 192 I C 0.381 176.429 176.117 -0.115 0.000 1.023 192 I CA -0.812 60.435 61.300 -0.089 0.000 1.100 192 I CB 1.746 39.692 38.000 -0.090 0.000 1.238 192 I HN 0.971 nan 8.210 nan 0.000 0.445 193 G N 7.188 115.901 108.800 -0.144 0.000 2.544 193 G HA2 0.746 4.706 3.960 0.000 0.000 0.313 193 G HA3 0.746 4.706 3.960 0.000 0.000 0.313 193 G C -0.901 173.841 174.900 -0.263 0.000 1.316 193 G CA -0.401 44.585 45.100 -0.190 0.000 0.944 193 G HN 0.452 nan 8.290 nan 0.000 0.489 194 I N 1.863 122.196 120.570 -0.395 0.000 2.354 194 I HA 0.513 4.684 4.170 0.000 0.000 0.292 194 I C 0.396 175.908 176.117 -1.010 0.000 0.989 194 I CA -0.245 60.687 61.300 -0.614 0.000 1.188 194 I CB 1.895 39.489 38.000 -0.677 0.000 1.342 194 I HN 0.478 nan 8.210 nan 0.000 0.457 195 S N 3.287 118.542 115.700 -0.740 0.000 2.851 195 S HA 0.967 5.437 4.470 0.000 0.000 0.313 195 S C -0.324 174.174 174.600 -0.170 0.000 1.163 195 S CA 0.163 57.971 58.200 -0.653 0.000 0.850 195 S CB 1.700 64.731 63.200 -0.282 0.000 1.245 195 S HN 1.138 nan 8.310 nan 0.000 0.558 196 G N 1.269 110.152 108.800 0.138 0.000 2.631 196 G HA2 -0.008 3.952 3.960 0.000 0.000 0.504 196 G HA3 -0.008 3.952 3.960 0.000 0.000 0.504 196 G C -3.394 171.710 174.900 0.340 0.000 1.306 196 G CA -0.597 44.617 45.100 0.189 0.000 0.897 196 G HN 0.680 nan 8.290 nan 0.000 0.520 197 P HA 0.350 nan 4.420 nan 0.000 0.274 197 P C 0.269 177.652 177.300 0.139 0.000 1.231 197 P CA -0.302 62.873 63.100 0.126 0.000 0.790 197 P CB 0.545 32.285 31.700 0.066 0.000 0.951 198 D N 0.917 121.334 120.400 0.028 0.000 2.182 198 D HA -0.164 4.476 4.640 0.000 0.000 0.201 198 D C 1.207 177.517 176.300 0.016 0.000 0.986 198 D CA 1.533 55.524 54.000 -0.015 0.000 0.847 198 D CB -0.544 40.197 40.800 -0.097 0.000 0.942 198 D HN 0.514 nan 8.370 nan 0.000 0.467 199 N N -0.543 118.164 118.700 0.011 0.000 2.398 199 N HA 0.086 4.826 4.740 0.000 0.000 0.188 199 N C 0.796 176.314 175.510 0.013 0.000 1.122 199 N CA 0.512 53.561 53.050 -0.001 0.000 0.866 199 N CB 0.404 38.886 38.487 -0.009 0.000 0.970 199 N HN 0.094 nan 8.380 nan 0.000 0.462 200 G N -1.203 107.623 108.800 0.044 0.000 5.569 200 G HA2 0.495 4.455 3.960 0.000 0.000 0.192 200 G HA3 0.495 4.455 3.960 0.000 0.000 0.192 200 G C -0.310 174.633 174.900 0.070 0.000 0.708 200 G CA -0.093 45.034 45.100 0.046 0.000 0.628 200 G HN 0.478 nan 8.290 nan 0.000 0.345 201 A N 0.004 122.892 122.820 0.114 0.000 2.507 201 A HA 0.633 4.953 4.320 0.000 0.000 0.235 201 A C 0.353 177.947 177.584 0.016 0.000 1.070 201 A CA 0.353 52.463 52.037 0.121 0.000 0.768 201 A CB 1.174 20.328 19.000 0.257 0.000 1.011 201 A HN 1.584 nan 8.150 nan 0.000 0.502 202 V N 0.952 120.833 119.914 -0.054 0.000 2.638 202 V HA 0.740 4.860 4.120 0.000 0.000 0.306 202 V C 0.051 176.063 176.094 -0.137 0.000 1.052 202 V CA -0.120 62.142 62.300 -0.063 0.000 0.885 202 V CB 1.484 33.287 31.823 -0.033 0.000 0.999 202 V HN 1.692 nan 8.190 nan 0.000 0.424 203 A N 6.006 128.750 122.820 -0.127 0.000 2.309 203 A HA 0.710 5.030 4.320 0.000 0.000 0.290 203 A C -0.324 177.180 177.584 -0.133 0.000 1.206 203 A CA -0.385 51.553 52.037 -0.164 0.000 0.850 203 A CB 0.744 19.639 19.000 -0.175 0.000 1.118 203 A HN 1.271 nan 8.150 nan 0.000 0.523 204 V N 4.939 124.776 119.914 -0.129 0.000 2.406 204 V HA 0.233 4.354 4.120 0.000 0.000 0.272 204 V C 0.061 176.105 176.094 -0.083 0.000 1.043 204 V CA -0.189 62.056 62.300 -0.090 0.000 0.915 204 V CB 0.791 32.571 31.823 -0.072 0.000 0.988 204 V HN 0.702 nan 8.190 nan 0.000 0.466 205 L N 5.738 126.921 121.223 -0.066 0.000 2.275 205 L HA 0.586 4.926 4.340 0.000 0.000 0.288 205 L C 0.016 176.886 176.870 0.001 0.000 1.046 205 L CA -0.515 54.299 54.840 -0.043 0.000 0.805 205 L CB 1.024 43.050 42.059 -0.055 0.000 1.193 205 L HN 0.558 nan 8.230 nan 0.000 0.426 206 K N 3.251 123.669 120.400 0.029 0.000 2.270 206 K HA 0.417 4.737 4.320 0.000 0.000 0.255 206 K C -1.500 175.191 176.600 0.153 0.000 0.936 206 K CA -0.701 55.629 56.287 0.072 0.000 0.809 206 K CB 2.650 35.178 32.500 0.045 0.000 1.131 206 K HN 0.377 nan 8.250 nan 0.000 0.427 207 Y N 2.787 123.096 120.300 0.014 0.000 2.334 207 Y HA 0.086 4.636 4.550 0.000 0.000 0.336 207 Y C 0.287 176.213 175.900 0.042 0.000 0.960 207 Y CA -0.262 57.850 58.100 0.020 0.000 1.164 207 Y CB 0.863 39.316 38.460 -0.011 0.000 1.155 207 Y HN 0.827 nan 8.280 nan 0.000 0.478 208 N N 4.066 122.651 118.700 -0.192 0.000 2.725 208 N HA -0.218 4.523 4.740 0.000 0.000 0.249 208 N C 0.708 176.234 175.510 0.026 0.000 1.103 208 N CA 1.717 54.712 53.050 -0.091 0.000 0.707 208 N CB -1.182 37.224 38.487 -0.135 0.000 1.043 208 N HN 1.324 nan 8.380 nan 0.000 0.553 209 G N -1.147 107.684 108.800 0.052 0.000 2.225 209 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 209 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 209 G C 0.304 175.244 174.900 0.067 0.000 0.988 209 G CA 0.459 45.595 45.100 0.060 0.000 0.625 209 G HN 1.130 nan 8.290 nan 0.000 0.527 210 I N -0.217 120.397 120.570 0.073 0.000 2.359 210 I HA 0.664 4.834 4.170 0.000 0.000 0.294 210 I C 0.703 176.862 176.117 0.070 0.000 0.987 210 I CA -1.314 60.027 61.300 0.068 0.000 1.225 210 I CB 1.026 39.066 38.000 0.065 0.000 1.366 210 I HN 0.048 nan 8.210 nan 0.000 0.466 211 I N 6.159 126.759 120.570 0.049 0.000 2.821 211 I HA -0.090 4.080 4.170 0.000 0.000 0.294 211 I C 1.316 177.451 176.117 0.030 0.000 1.210 211 I CA 0.649 61.970 61.300 0.034 0.000 1.430 211 I CB 0.798 38.810 38.000 0.019 0.000 1.356 211 I HN 0.830 nan 8.210 nan 0.000 0.563 212 T N -0.365 114.202 114.554 0.022 0.000 2.975 212 T HA 0.262 4.612 4.350 0.000 0.000 0.261 212 T C 0.079 174.765 174.700 -0.023 0.000 0.984 212 T CA -0.297 61.805 62.100 0.004 0.000 0.911 212 T CB 0.511 69.381 68.868 0.003 0.000 1.127 212 T HN 0.614 nan 8.240 nan 0.000 0.514 213 D N -0.781 119.603 120.400 -0.026 0.000 2.764 213 D HA 0.467 5.107 4.640 0.000 0.000 0.293 213 D C -1.753 174.518 176.300 -0.048 0.000 1.287 213 D CA -0.107 53.869 54.000 -0.040 0.000 0.768 213 D CB 1.781 42.548 40.800 -0.056 0.000 1.288 213 D HN -0.022 nan 8.370 nan 0.000 0.426 214 T N 0.726 115.249 114.554 -0.053 0.000 2.956 214 T HA 0.663 5.013 4.350 0.000 0.000 0.312 214 T C -0.955 173.709 174.700 -0.061 0.000 1.151 214 T CA -0.378 61.688 62.100 -0.057 0.000 1.024 214 T CB 0.907 69.754 68.868 -0.034 0.000 1.140 214 T HN 0.243 nan 8.240 nan 0.000 0.473 215 I N 3.592 124.116 120.570 -0.076 0.000 2.468 215 I HA 0.370 4.540 4.170 0.000 0.000 0.285 215 I C -0.218 175.913 176.117 0.024 0.000 1.039 215 I CA -1.008 60.263 61.300 -0.048 0.000 1.074 215 I CB 1.918 39.804 38.000 -0.190 0.000 1.228 215 I HN 0.480 nan 8.210 nan 0.000 0.436 216 K N 3.742 124.196 120.400 0.090 0.000 2.143 216 K HA 0.457 4.778 4.320 0.000 0.000 0.272 216 K C 0.156 176.881 176.600 0.208 0.000 1.001 216 K CA -0.607 55.744 56.287 0.106 0.000 0.915 216 K CB 1.642 34.194 32.500 0.086 0.000 1.047 216 K HN 0.418 nan 8.250 nan 0.000 0.458 217 S N 2.216 117.985 115.700 0.116 0.000 2.784 217 S HA -0.106 4.365 4.470 0.000 0.000 0.322 217 S C 0.206 174.870 174.600 0.107 0.000 1.234 217 S CA -0.245 57.969 58.200 0.023 0.000 1.064 217 S CB -0.160 63.016 63.200 -0.040 0.000 0.787 217 S HN 0.824 nan 8.310 nan 0.000 0.506 218 W N 5.694 127.013 121.300 0.033 0.000 3.220 218 W HA 0.501 5.161 4.660 0.000 0.000 0.328 218 W C 1.027 177.546 176.519 0.000 0.000 1.205 218 W CA -0.658 56.697 57.345 0.018 0.000 1.773 218 W CB 0.249 29.722 29.460 0.021 0.000 1.086 218 W HN 0.507 nan 8.180 nan 0.000 0.622 219 R N 0.938 121.227 120.500 -0.352 0.000 2.541 219 R HA 0.053 4.393 4.340 0.000 0.000 0.332 219 R C 0.057 176.254 176.300 -0.172 0.000 0.951 219 R CA 0.018 55.969 56.100 -0.248 0.000 1.136 219 R CB -0.667 29.407 30.300 -0.376 0.000 1.449 219 R HN 0.102 nan 8.270 nan 0.000 0.531 220 N N 1.612 120.225 118.700 -0.145 0.000 2.725 220 N HA -0.207 4.534 4.740 0.000 0.000 0.249 220 N C -0.510 174.946 175.510 -0.090 0.000 1.103 220 N CA 0.925 53.925 53.050 -0.082 0.000 0.707 220 N CB -1.362 37.098 38.487 -0.045 0.000 1.043 220 N HN 0.228 nan 8.380 nan 0.000 0.553 221 N N 0.699 119.319 118.700 -0.133 0.000 2.726 221 N HA 0.311 5.051 4.740 0.000 0.000 0.253 221 N C -0.292 175.164 175.510 -0.090 0.000 1.530 221 N CA -0.388 52.597 53.050 -0.108 0.000 0.772 221 N CB -0.200 38.217 38.487 -0.118 0.000 1.220 221 N HN 0.281 nan 8.380 nan 0.000 0.508 222 I N 0.423 120.973 120.570 -0.033 0.000 7.004 222 I HA -0.320 3.850 4.170 0.000 0.000 0.126 222 I C -0.118 176.057 176.117 0.096 0.000 1.826 222 I CA -0.066 61.262 61.300 0.046 0.000 2.066 222 I CB -0.911 37.072 38.000 -0.029 0.000 3.565 222 I HN 0.307 nan 8.210 nan 0.000 0.178 223 L N 5.540 126.804 121.223 0.067 0.000 2.615 223 L HA 0.154 4.494 4.340 0.000 0.000 0.284 223 L C 0.854 177.823 176.870 0.164 0.000 1.237 223 L CA 1.093 55.934 54.840 0.002 0.000 0.905 223 L CB 0.140 42.182 42.059 -0.029 0.000 1.149 223 L HN 0.574 nan 8.230 nan 0.000 0.499 224 R N 2.427 123.004 120.500 0.128 0.000 2.692 224 R HA 0.675 5.015 4.340 0.000 0.000 0.269 224 R C -1.012 175.381 176.300 0.155 0.000 1.030 224 R CA -0.663 55.552 56.100 0.193 0.000 0.882 224 R CB 1.356 31.813 30.300 0.262 0.000 1.250 224 R HN 0.557 nan 8.270 nan 0.000 0.465 225 T N -1.161 113.477 114.554 0.139 0.000 2.565 225 T HA 0.182 4.532 4.350 0.000 0.000 0.266 225 T C 0.469 175.237 174.700 0.113 0.000 0.905 225 T CA -0.351 61.820 62.100 0.118 0.000 1.122 225 T CB 1.439 70.340 68.868 0.056 0.000 1.437 225 T HN 0.654 nan 8.240 nan 0.000 0.506 226 Q N 0.211 120.050 119.800 0.066 0.000 2.124 226 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 226 Q C -0.090 175.945 176.000 0.057 0.000 0.977 226 Q CA 1.315 57.151 55.803 0.055 0.000 0.850 226 Q CB 0.007 28.748 28.738 0.005 0.000 0.901 226 Q HN 0.628 nan 8.270 nan 0.000 0.429 227 E N 0.020 120.217 120.200 -0.005 0.000 2.722 227 E HA -0.190 4.160 4.350 0.000 0.000 0.265 227 E C -0.375 176.165 176.600 -0.100 0.000 1.081 227 E CA 1.199 57.629 56.400 0.050 0.000 0.781 227 E CB -2.212 27.695 29.700 0.344 0.000 1.372 227 E HN 0.442 nan 8.360 nan 0.000 0.423 228 S N -1.454 113.927 115.700 -0.532 0.000 2.636 228 S HA 0.411 4.881 4.470 0.000 0.000 0.268 228 S C -0.553 173.651 174.600 -0.660 0.000 1.159 228 S CA -0.554 57.325 58.200 -0.536 0.000 0.815 228 S CB 1.783 65.168 63.200 0.307 0.000 1.130 228 S HN 0.236 nan 8.310 nan 0.000 0.471 229 E N 0.456 120.587 120.200 -0.116 0.000 2.413 229 E HA 0.392 4.742 4.350 0.000 0.000 0.263 229 E C 0.688 177.359 176.600 0.119 0.000 1.015 229 E CA -0.717 55.743 56.400 0.101 0.000 0.916 229 E CB -0.088 29.855 29.700 0.405 0.000 0.947 229 E HN 0.821 nan 8.360 nan 0.000 0.440 230 c N 1.928 120.598 118.600 0.118 0.000 2.640 230 c HA 0.753 5.323 4.570 0.000 0.000 0.330 230 c C 0.589 174.818 174.090 0.233 0.000 1.416 230 c CA -0.437 55.994 56.329 0.171 0.000 2.396 230 c CB -0.180 42.420 42.510 0.150 0.000 2.330 230 c HN 0.840 nan 8.230 nan 0.000 0.704 231 A N -0.654 122.331 122.820 0.274 0.000 2.355 231 A HA 0.684 5.004 4.320 0.000 0.000 0.317 231 A C -0.722 177.067 177.584 0.342 0.000 1.094 231 A CA -0.319 51.888 52.037 0.284 0.000 0.764 231 A CB 0.589 19.725 19.000 0.227 0.000 1.230 231 A HN 1.049 nan 8.150 nan 0.000 0.448 232 c N 1.557 120.318 118.600 0.268 0.000 2.417 232 c HA 0.795 5.365 4.570 0.000 0.000 0.324 232 c C -0.251 173.980 174.090 0.234 0.000 1.240 232 c CA -0.411 56.063 56.329 0.242 0.000 1.632 232 c CB 0.956 43.557 42.510 0.152 0.000 2.241 232 c HN 0.667 nan 8.230 nan 0.000 0.499 233 V N 3.560 123.638 119.914 0.274 0.000 2.668 233 V HA 0.454 4.575 4.120 0.000 0.000 0.304 233 V C 0.118 176.315 176.094 0.173 0.000 1.071 233 V CA -0.461 61.967 62.300 0.212 0.000 0.894 233 V CB 1.714 33.673 31.823 0.227 0.000 1.008 233 V HN 0.954 nan 8.190 nan 0.000 0.425 234 N N 3.386 122.149 118.700 0.106 0.000 2.721 234 N HA -0.208 4.532 4.740 0.000 0.000 0.249 234 N C 1.032 176.577 175.510 0.058 0.000 1.072 234 N CA 2.008 55.104 53.050 0.076 0.000 0.710 234 N CB -0.975 37.561 38.487 0.082 0.000 0.993 234 N HN 1.968 nan 8.380 nan 0.000 0.547 235 G N -2.855 105.974 108.800 0.048 0.000 2.159 235 G HA2 -0.249 3.711 3.960 0.000 0.000 0.256 235 G HA3 -0.249 3.711 3.960 0.000 0.000 0.256 235 G C -0.051 174.833 174.900 -0.026 0.000 0.977 235 G CA 0.516 45.622 45.100 0.011 0.000 0.652 235 G HN 0.790 nan 8.290 nan 0.000 0.531 236 S N -0.906 114.786 115.700 -0.013 0.000 2.503 236 S HA 0.728 5.198 4.470 0.000 0.000 0.301 236 S C -0.030 174.416 174.600 -0.256 0.000 1.087 236 S CA -0.387 57.706 58.200 -0.178 0.000 1.042 236 S CB 2.393 65.476 63.200 -0.195 0.000 1.043 236 S HN 0.588 nan 8.310 nan 0.000 0.489 237 c N 2.494 120.825 118.600 -0.448 0.000 2.507 237 c HA 0.779 5.349 4.570 0.000 0.000 0.319 237 c C -0.966 172.834 174.090 -0.483 0.000 1.208 237 c CA -0.819 55.354 56.329 -0.260 0.000 1.619 237 c CB 0.057 42.540 42.510 -0.046 0.000 2.230 237 c HN 0.830 nan 8.230 nan 0.000 0.492 238 F N 0.840 120.892 119.950 0.171 0.000 2.551 238 F HA 0.726 5.253 4.527 0.000 0.000 0.316 238 F C 0.421 176.356 175.800 0.225 0.000 1.089 238 F CA -0.397 57.740 58.000 0.229 0.000 0.915 238 F CB 2.050 41.293 39.000 0.406 0.000 1.186 238 F HN 0.527 nan 8.300 nan 0.000 0.456 239 T N 1.117 115.901 114.554 0.382 0.000 2.812 239 T HA 0.813 5.163 4.350 0.000 0.000 0.294 239 T C -1.913 172.976 174.700 0.314 0.000 1.159 239 T CA -0.516 61.762 62.100 0.296 0.000 1.008 239 T CB 1.656 70.631 68.868 0.178 0.000 1.289 239 T HN 0.363 nan 8.240 nan 0.000 0.514 240 V N 2.789 122.863 119.914 0.266 0.000 2.709 240 V HA 0.671 4.791 4.120 0.000 0.000 0.308 240 V C -0.510 175.758 176.094 0.290 0.000 1.062 240 V CA -0.716 61.734 62.300 0.249 0.000 0.901 240 V CB 1.834 33.762 31.823 0.174 0.000 1.003 240 V HN 0.854 nan 8.190 nan 0.000 0.425 241 M N 2.341 122.180 119.600 0.399 0.000 2.572 241 M HA 0.613 5.093 4.480 0.000 0.000 0.299 241 M C -0.820 175.748 176.300 0.446 0.000 1.205 241 M CA -0.456 55.095 55.300 0.419 0.000 0.876 241 M CB 2.821 35.737 32.600 0.527 0.000 1.728 241 M HN 0.559 nan 8.290 nan 0.000 0.458 242 T N 0.421 115.155 114.554 0.299 0.000 2.876 242 T HA 0.513 4.863 4.350 0.000 0.000 0.289 242 T C -1.566 173.089 174.700 -0.075 0.000 1.014 242 T CA -0.558 61.668 62.100 0.209 0.000 0.986 242 T CB 1.815 70.827 68.868 0.239 0.000 1.021 242 T HN 0.548 nan 8.240 nan 0.000 0.458 243 D N 0.356 120.570 120.400 -0.309 0.000 2.936 243 D HA 0.649 5.289 4.640 0.000 0.000 0.238 243 D C -0.023 176.057 176.300 -0.366 0.000 1.248 243 D CA 0.376 54.063 54.000 -0.522 0.000 0.903 243 D CB 1.734 41.772 40.800 -1.269 0.000 1.544 243 D HN 0.953 nan 8.370 nan 0.000 0.543 244 G N 2.771 111.432 108.800 -0.232 0.000 2.334 244 G HA2 0.068 4.028 3.960 0.000 0.000 0.315 244 G HA3 0.068 4.028 3.960 0.000 0.000 0.315 244 G C -3.029 171.825 174.900 -0.076 0.000 1.284 244 G CA -0.960 44.041 45.100 -0.165 0.000 0.985 244 G HN 0.396 nan 8.290 nan 0.000 0.504 245 P HA 0.281 nan 4.420 nan 0.000 0.271 245 P C 0.922 178.260 177.300 0.063 0.000 1.216 245 P CA 0.433 63.503 63.100 -0.049 0.000 0.776 245 P CB 1.256 32.877 31.700 -0.132 0.000 0.881 246 S N 0.615 116.353 115.700 0.063 0.000 2.562 246 S HA -0.027 4.443 4.470 0.000 0.000 0.221 246 S C 1.243 175.782 174.600 -0.102 0.000 0.975 246 S CA 0.440 58.715 58.200 0.125 0.000 0.918 246 S CB -0.742 62.538 63.200 0.133 0.000 0.772 246 S HN 0.334 nan 8.310 nan 0.000 0.531 247 N N 1.353 119.963 118.700 -0.151 0.000 2.236 247 N HA 0.355 5.096 4.740 0.000 0.000 0.196 247 N C 0.433 175.629 175.510 -0.523 0.000 1.114 247 N CA 0.580 53.508 53.050 -0.204 0.000 0.859 247 N CB 0.888 39.297 38.487 -0.129 0.000 0.982 247 N HN 0.611 nan 8.380 nan 0.000 0.493 248 G N -1.203 107.047 108.800 -0.917 0.000 2.435 248 G HA2 0.095 4.055 3.960 0.000 0.000 0.296 248 G HA3 0.095 4.055 3.960 0.000 0.000 0.296 248 G C -1.617 172.407 174.900 -1.461 0.000 1.240 248 G CA -0.596 43.398 45.100 -1.843 0.000 0.872 248 G HN -0.065 nan 8.290 nan 0.000 0.480 249 Q N 0.471 119.523 119.800 -1.247 0.000 2.300 249 Q HA 0.516 4.856 4.340 0.000 0.000 0.280 249 Q C 0.285 176.162 176.000 -0.205 0.000 1.033 249 Q CA 0.673 56.213 55.803 -0.438 0.000 0.903 249 Q CB 1.145 29.775 28.738 -0.181 0.000 1.195 249 Q HN 0.912 nan 8.270 nan 0.000 0.386 250 A N 2.337 125.091 122.820 -0.111 0.000 2.475 250 A HA 0.675 4.995 4.320 0.000 0.000 0.281 250 A C -0.855 176.255 177.584 -0.789 0.000 1.263 250 A CA -0.489 51.356 52.037 -0.320 0.000 0.776 250 A CB 1.719 20.619 19.000 -0.167 0.000 1.347 250 A HN 0.555 nan 8.150 nan 0.000 0.443 251 S N -0.806 114.484 115.700 -0.683 0.000 2.454 251 S HA 0.719 5.189 4.470 0.000 0.000 0.306 251 S C -1.662 172.640 174.600 -0.498 0.000 1.100 251 S CA -0.336 57.535 58.200 -0.550 0.000 1.087 251 S CB 0.126 63.350 63.200 0.039 0.000 1.019 251 S HN 0.441 nan 8.310 nan 0.000 0.480 252 Y N 2.781 123.176 120.300 0.159 0.000 2.376 252 Y HA 0.582 5.133 4.550 0.000 0.000 0.340 252 Y C 0.267 176.150 175.900 -0.028 0.000 0.965 252 Y CA -1.013 57.145 58.100 0.096 0.000 1.078 252 Y CB 1.549 39.998 38.460 -0.019 0.000 1.193 252 Y HN 0.389 nan 8.280 nan 0.000 0.452 253 K N 3.831 124.298 120.400 0.111 0.000 2.371 253 K HA 0.619 4.939 4.320 0.000 0.000 0.251 253 K C -1.234 175.160 176.600 -0.343 0.000 0.934 253 K CA -0.788 55.317 56.287 -0.303 0.000 0.798 253 K CB 2.761 34.847 32.500 -0.690 0.000 1.204 253 K HN 0.617 nan 8.250 nan 0.000 0.427 254 I N 2.809 123.043 120.570 -0.559 0.000 2.359 254 I HA 0.333 4.503 4.170 0.000 0.000 0.294 254 I C -0.759 174.999 176.117 -0.599 0.000 0.987 254 I CA -0.643 60.365 61.300 -0.486 0.000 1.225 254 I CB 0.597 38.164 38.000 -0.722 0.000 1.366 254 I HN 0.337 nan 8.210 nan 0.000 0.466 255 F N 4.982 124.865 119.950 -0.111 0.000 2.482 255 F HA 0.459 4.986 4.527 0.000 0.000 0.331 255 F C 0.172 175.945 175.800 -0.046 0.000 1.115 255 F CA -0.761 57.188 58.000 -0.085 0.000 0.955 255 F CB 1.603 40.563 39.000 -0.067 0.000 1.136 255 F HN 0.298 nan 8.300 nan 0.000 0.452 256 K N 5.566 126.002 120.400 0.061 0.000 2.206 256 K HA 0.733 5.054 4.320 0.000 0.000 0.264 256 K C -1.081 175.413 176.600 -0.176 0.000 0.967 256 K CA -0.584 55.598 56.287 -0.175 0.000 0.844 256 K CB 0.956 33.418 32.500 -0.065 0.000 1.099 256 K HN 0.811 nan 8.250 nan 0.000 0.441 257 M N 1.623 121.046 119.600 -0.296 0.000 2.501 257 M HA 0.487 4.967 4.480 0.000 0.000 0.293 257 M C -1.472 174.692 176.300 -0.227 0.000 1.192 257 M CA -0.862 54.323 55.300 -0.192 0.000 0.886 257 M CB 2.321 34.847 32.600 -0.124 0.000 1.710 257 M HN 0.457 nan 8.290 nan 0.000 0.457 258 E N 0.970 121.051 120.200 -0.198 0.000 2.256 258 E HA 0.389 4.739 4.350 0.000 0.000 0.268 258 E C -1.243 175.162 176.600 -0.326 0.000 0.877 258 E CA -0.937 55.329 56.400 -0.224 0.000 0.757 258 E CB 2.282 31.879 29.700 -0.172 0.000 1.183 258 E HN 0.714 nan 8.360 nan 0.000 0.418 259 K N 1.327 121.400 120.400 -0.545 0.000 3.071 259 K HA -0.290 4.030 4.320 0.000 0.000 0.262 259 K C 0.654 176.782 176.600 -0.786 0.000 0.977 259 K CA 0.640 56.219 56.287 -1.181 0.000 0.721 259 K CB -1.557 30.459 32.500 -0.807 0.000 1.293 259 K HN 1.103 nan 8.250 nan 0.000 0.475 260 G N 0.267 108.841 108.800 -0.377 0.000 2.155 260 G HA2 -0.384 3.576 3.960 0.000 0.000 0.257 260 G HA3 -0.384 3.576 3.960 0.000 0.000 0.257 260 G C -0.074 174.759 174.900 -0.110 0.000 0.983 260 G CA 0.876 45.913 45.100 -0.104 0.000 0.676 260 G HN 0.431 nan 8.290 nan 0.000 0.528 261 K N 0.465 120.775 120.400 -0.151 0.000 2.244 261 K HA 0.596 4.916 4.320 0.000 0.000 0.260 261 K C 0.478 177.022 176.600 -0.093 0.000 0.951 261 K CA -0.841 55.382 56.287 -0.106 0.000 0.826 261 K CB 1.598 34.035 32.500 -0.104 0.000 1.108 261 K HN 0.011 nan 8.250 nan 0.000 0.433 262 V N 5.452 125.330 119.914 -0.060 0.000 2.485 262 V HA -0.036 4.084 4.120 0.000 0.000 0.287 262 V C 1.123 177.201 176.094 -0.027 0.000 1.022 262 V CA 0.085 62.374 62.300 -0.018 0.000 1.067 262 V CB 0.750 32.601 31.823 0.047 0.000 0.967 262 V HN 0.752 nan 8.190 nan 0.000 0.479 263 V N 1.698 121.588 119.914 -0.040 0.000 3.605 263 V HA 0.494 4.615 4.120 0.000 0.000 0.284 263 V C 0.349 176.425 176.094 -0.031 0.000 1.386 263 V CA 0.364 62.638 62.300 -0.042 0.000 1.053 263 V CB -0.238 31.550 31.823 -0.059 0.000 0.857 263 V HN 0.808 nan 8.190 nan 0.000 0.436 264 K N 0.569 120.953 120.400 -0.026 0.000 2.622 264 K HA 0.574 4.894 4.320 0.000 0.000 0.273 264 K C -1.241 175.308 176.600 -0.085 0.000 0.957 264 K CA 0.413 56.673 56.287 -0.045 0.000 0.861 264 K CB 2.137 34.620 32.500 -0.029 0.000 1.405 264 K HN 0.472 nan 8.250 nan 0.000 0.406 265 S N 0.670 116.263 115.700 -0.178 0.000 2.579 265 S HA 0.801 5.272 4.470 0.000 0.000 0.272 265 S C -1.500 172.869 174.600 -0.385 0.000 1.141 265 S CA -0.691 57.272 58.200 -0.396 0.000 0.843 265 S CB 2.101 64.933 63.200 -0.614 0.000 1.122 265 S HN 0.266 nan 8.310 nan 0.000 0.468 266 V N 1.340 120.958 119.914 -0.493 0.000 2.711 266 V HA 0.474 4.594 4.120 0.000 0.000 0.304 266 V C -0.626 175.201 176.094 -0.445 0.000 1.097 266 V CA -0.594 61.486 62.300 -0.368 0.000 0.906 266 V CB 1.727 33.402 31.823 -0.246 0.000 1.015 266 V HN 1.040 nan 8.190 nan 0.000 0.427 267 E N 4.345 124.336 120.200 -0.348 0.000 2.259 267 E HA 0.422 4.772 4.350 0.000 0.000 0.281 267 E C -0.709 175.738 176.600 -0.254 0.000 1.037 267 E CA -0.512 55.707 56.400 -0.301 0.000 0.854 267 E CB 0.888 30.449 29.700 -0.231 0.000 1.051 267 E HN 0.578 nan 8.360 nan 0.000 0.409 268 L N 3.972 125.016 121.223 -0.298 0.000 2.455 268 L HA 0.044 4.384 4.340 0.000 0.000 0.272 268 L C 0.360 177.210 176.870 -0.034 0.000 1.174 268 L CA 0.011 54.636 54.840 -0.358 0.000 0.869 268 L CB 0.330 42.177 42.059 -0.353 0.000 1.130 268 L HN 0.623 nan 8.230 nan 0.000 0.474 269 D N 3.641 124.102 120.400 0.102 0.000 2.522 269 D HA 0.342 4.982 4.640 0.000 0.000 0.218 269 D C -0.132 176.213 176.300 0.076 0.000 1.149 269 D CA -0.074 53.990 54.000 0.107 0.000 0.981 269 D CB 0.610 41.479 40.800 0.116 0.000 1.041 269 D HN 0.530 nan 8.370 nan 0.000 0.518 270 A N 4.497 127.377 122.820 0.101 0.000 3.258 270 A HA 0.373 4.693 4.320 0.000 0.000 0.318 270 A C -2.511 175.162 177.584 0.149 0.000 0.990 270 A CA -1.132 50.908 52.037 0.005 0.000 0.885 270 A CB 0.450 19.541 19.000 0.151 0.000 1.090 270 A HN 0.309 nan 8.150 nan 0.000 0.479 271 P HA 0.049 nan 4.420 nan 0.000 0.268 271 P C 0.361 177.838 177.300 0.296 0.000 1.204 271 P CA 0.702 63.928 63.100 0.211 0.000 0.768 271 P CB 0.876 32.652 31.700 0.127 0.000 0.842 272 N N 0.272 119.266 118.700 0.490 0.000 2.967 272 N HA -0.196 4.544 4.740 0.000 0.000 0.218 272 N C -0.617 175.299 175.510 0.677 0.000 0.870 272 N CA 1.308 54.670 53.050 0.520 0.000 1.030 272 N CB -1.717 36.944 38.487 0.291 0.000 1.027 272 N HN 0.323 nan 8.380 nan 0.000 0.603 273 Y N 0.257 120.801 120.300 0.407 0.000 2.334 273 Y HA 0.565 5.115 4.550 0.000 0.000 0.325 273 Y C 0.720 176.851 175.900 0.385 0.000 1.308 273 Y CA -0.321 57.987 58.100 0.346 0.000 1.389 273 Y CB 0.759 39.346 38.460 0.212 0.000 1.328 273 Y HN 0.202 nan 8.280 nan 0.000 0.532 274 H N 0.222 119.322 119.070 0.050 0.000 3.083 274 H HA 0.414 4.970 4.556 0.000 0.000 0.339 274 H C -2.118 172.889 175.328 -0.536 0.000 1.020 274 H CA -0.542 55.462 56.048 -0.073 0.000 1.360 274 H CB 0.544 30.487 29.762 0.301 0.000 1.811 274 H HN 0.502 nan 8.280 nan 0.000 0.493 275 Y N 2.878 122.638 120.300 -0.899 0.000 2.341 275 Y HA 0.450 5.001 4.550 0.000 0.000 0.338 275 Y C -0.010 175.771 175.900 -0.198 0.000 0.965 275 Y CA -0.591 57.222 58.100 -0.478 0.000 1.108 275 Y CB 2.037 40.173 38.460 -0.540 0.000 1.180 275 Y HN 0.622 nan 8.280 nan 0.000 0.458 276 E N 0.885 121.154 120.200 0.115 0.000 2.383 276 E HA 0.342 4.692 4.350 0.000 0.000 0.275 276 E C -1.219 175.453 176.600 0.120 0.000 0.918 276 E CA -0.818 55.675 56.400 0.156 0.000 0.764 276 E CB 1.349 31.174 29.700 0.208 0.000 1.252 276 E HN 0.629 nan 8.360 nan 0.000 0.449 277 E N 0.487 120.765 120.200 0.131 0.000 2.228 277 E HA -0.252 4.098 4.350 0.000 0.000 0.213 277 E C -0.890 175.766 176.600 0.093 0.000 1.282 277 E CA 0.116 56.577 56.400 0.102 0.000 0.707 277 E CB -1.572 28.148 29.700 0.034 0.000 1.150 277 E HN 0.350 nan 8.360 nan 0.000 0.362 278 c N 1.229 119.906 118.600 0.128 0.000 2.653 278 c HA 0.137 4.707 4.570 0.000 0.000 0.421 278 c C 1.174 175.347 174.090 0.138 0.000 1.334 278 c CA -0.184 56.231 56.329 0.143 0.000 1.885 278 c CB 0.410 43.023 42.510 0.172 0.000 2.645 278 c HN 0.378 nan 8.230 nan 0.000 0.601 279 S N 2.300 118.087 115.700 0.145 0.000 2.420 279 S HA 0.380 4.850 4.470 0.000 0.000 0.313 279 S C -0.319 174.390 174.600 0.181 0.000 1.079 279 S CA -0.454 57.844 58.200 0.162 0.000 1.104 279 S CB 0.267 63.558 63.200 0.152 0.000 0.969 279 S HN 0.826 nan 8.310 nan 0.000 0.471 280 c N 3.904 122.615 118.600 0.186 0.000 2.411 280 c HA 0.834 5.404 4.570 0.000 0.000 0.330 280 c C -0.487 173.733 174.090 0.215 0.000 1.224 280 c CA -1.018 55.388 56.329 0.129 0.000 1.770 280 c CB -0.277 42.308 42.510 0.126 0.000 2.297 280 c HN 0.935 nan 8.230 nan 0.000 0.507 281 Y N 0.718 121.066 120.300 0.079 0.000 2.534 281 Y HA 0.763 5.313 4.550 0.000 0.000 0.345 281 Y C -3.217 172.704 175.900 0.035 0.000 1.031 281 Y CA -3.134 55.036 58.100 0.116 0.000 1.022 281 Y CB 0.608 39.198 38.460 0.218 0.000 1.292 281 Y HN 0.412 nan 8.280 nan 0.000 0.459 282 P HA 0.279 nan 4.420 nan 0.000 0.284 282 P C -1.188 176.196 177.300 0.140 0.000 1.253 282 P CA -0.237 62.903 63.100 0.068 0.000 0.800 282 P CB 1.041 32.810 31.700 0.115 0.000 0.961 283 N N 1.809 120.514 118.700 0.008 0.000 2.655 283 N HA 0.364 5.104 4.740 0.000 0.000 0.277 283 N C -0.658 174.829 175.510 -0.039 0.000 1.177 283 N CA 0.012 53.078 53.050 0.028 0.000 0.882 283 N CB 0.431 38.966 38.487 0.079 0.000 1.481 283 N HN 0.500 nan 8.380 nan 0.000 0.547 284 A N 2.307 125.116 122.820 -0.019 0.000 2.846 284 A HA 0.097 4.418 4.320 0.000 0.000 0.287 284 A C 1.369 178.933 177.584 -0.034 0.000 1.469 284 A CA 1.845 53.867 52.037 -0.026 0.000 0.757 284 A CB -2.068 16.909 19.000 -0.037 0.000 1.033 284 A HN 2.114 nan 8.150 nan 0.000 0.516 285 G N -2.227 106.557 108.800 -0.026 0.000 2.159 285 G HA2 -0.154 3.806 3.960 0.000 0.000 0.256 285 G HA3 -0.154 3.806 3.960 0.000 0.000 0.256 285 G C -0.219 174.635 174.900 -0.076 0.000 0.977 285 G CA 1.008 46.094 45.100 -0.023 0.000 0.652 285 G HN 1.451 nan 8.290 nan 0.000 0.531 286 E N -1.132 118.986 120.200 -0.136 0.000 2.393 286 E HA 0.678 5.028 4.350 0.000 0.000 0.273 286 E C -1.022 175.351 176.600 -0.379 0.000 0.918 286 E CA -1.147 55.104 56.400 -0.250 0.000 0.773 286 E CB 1.752 31.332 29.700 -0.201 0.000 1.275 286 E HN 0.074 nan 8.360 nan 0.000 0.451 287 I N 0.993 121.169 120.570 -0.656 0.000 2.437 287 I HA 0.271 4.441 4.170 0.000 0.000 0.298 287 I C -0.200 175.412 176.117 -0.842 0.000 0.984 287 I CA -0.062 60.751 61.300 -0.813 0.000 1.214 287 I CB 1.915 39.220 38.000 -1.159 0.000 1.365 287 I HN 0.341 nan 8.210 nan 0.000 0.469 288 T N 4.536 118.624 114.554 -0.777 0.000 2.841 288 T HA 0.479 4.829 4.350 0.000 0.000 0.285 288 T C -1.035 173.407 174.700 -0.430 0.000 0.991 288 T CA -0.359 61.368 62.100 -0.622 0.000 0.966 288 T CB 0.792 69.191 68.868 -0.783 0.000 0.962 288 T HN 0.510 nan 8.240 nan 0.000 0.438 289 c N 3.269 121.831 118.600 -0.065 0.000 2.408 289 c HA 0.795 5.365 4.570 0.000 0.000 0.321 289 c C 0.007 174.251 174.090 0.257 0.000 1.245 289 c CA -0.786 55.603 56.329 0.100 0.000 1.523 289 c CB 0.815 43.422 42.510 0.162 0.000 2.178 289 c HN 0.694 nan 8.230 nan 0.000 0.488 290 V N 2.534 122.587 119.914 0.232 0.000 2.495 290 V HA 0.644 4.764 4.120 0.000 0.000 0.298 290 V C 0.040 176.221 176.094 0.145 0.000 1.031 290 V CA -0.155 62.283 62.300 0.230 0.000 0.871 290 V CB 1.285 33.238 31.823 0.216 0.000 0.988 290 V HN 1.147 nan 8.190 nan 0.000 0.432 291 c N 3.145 121.798 118.600 0.088 0.000 3.277 291 c HA 0.725 5.295 4.570 0.000 0.000 0.367 291 c C -0.035 174.034 174.090 -0.035 0.000 1.949 291 c CA -1.013 55.349 56.329 0.055 0.000 1.428 291 c CB 1.959 44.558 42.510 0.147 0.000 2.409 291 c HN 0.916 nan 8.230 nan 0.000 0.460 292 R N 1.247 121.731 120.500 -0.026 0.000 2.393 292 R HA 0.378 4.718 4.340 0.000 0.000 0.315 292 R C -1.683 174.623 176.300 0.011 0.000 0.952 292 R CA -0.037 56.042 56.100 -0.035 0.000 0.842 292 R CB 0.889 31.161 30.300 -0.046 0.000 1.163 292 R HN 0.817 nan 8.270 nan 0.000 0.450 293 D N 3.039 123.438 120.400 -0.002 0.000 2.428 293 D HA 0.043 4.683 4.640 0.000 0.000 0.221 293 D C 0.221 176.550 176.300 0.049 0.000 1.123 293 D CA -0.100 53.948 54.000 0.080 0.000 0.869 293 D CB 1.315 42.185 40.800 0.117 0.000 1.032 293 D HN 0.616 nan 8.370 nan 0.000 0.506 294 S N 2.673 118.391 115.700 0.030 0.000 2.572 294 S HA 0.055 4.525 4.470 0.000 0.000 0.228 294 S C 1.110 175.687 174.600 -0.038 0.000 0.963 294 S CA -0.736 57.466 58.200 0.004 0.000 0.939 294 S CB -0.045 63.193 63.200 0.063 0.000 0.804 294 S HN 0.582 nan 8.310 nan 0.000 0.480 295 W N 3.420 124.474 121.300 -0.409 0.000 2.924 295 W HA 0.278 4.938 4.660 0.000 0.000 0.273 295 W C 0.388 176.786 176.519 -0.202 0.000 1.046 295 W CA 1.315 58.398 57.345 -0.436 0.000 1.788 295 W CB -0.139 28.878 29.460 -0.738 0.000 1.127 295 W HN 0.557 nan 8.180 nan 0.000 0.571 296 H N -1.151 117.778 119.070 -0.235 0.000 3.083 296 H HA 0.575 5.132 4.556 0.000 0.000 0.217 296 H C -0.533 174.595 175.328 -0.333 0.000 1.397 296 H CA -1.059 54.754 56.048 -0.393 0.000 1.248 296 H CB -0.122 29.198 29.762 -0.735 0.000 2.199 296 H HN 0.108 nan 8.280 nan 0.000 0.521 297 G N -0.493 108.301 108.800 -0.009 0.000 2.744 297 G HA2 0.410 4.370 3.960 0.000 0.000 0.286 297 G HA3 0.410 4.370 3.960 0.000 0.000 0.286 297 G C -0.095 174.764 174.900 -0.068 0.000 1.497 297 G CA -0.534 44.537 45.100 -0.047 0.000 1.070 297 G HN 0.202 nan 8.290 nan 0.000 0.539 298 S N 0.894 116.496 115.700 -0.163 0.000 2.492 298 S HA 0.048 4.518 4.470 0.000 0.000 0.218 298 S C 1.263 175.806 174.600 -0.094 0.000 1.016 298 S CA -0.083 57.996 58.200 -0.202 0.000 0.916 298 S CB -0.034 62.888 63.200 -0.463 0.000 0.791 298 S HN 0.831 nan 8.310 nan 0.000 0.513 299 N N 1.389 120.073 118.700 -0.028 0.000 2.476 299 N HA 0.236 4.976 4.740 0.000 0.000 0.276 299 N C -0.704 174.872 175.510 0.110 0.000 1.204 299 N CA -0.534 52.576 53.050 0.101 0.000 0.974 299 N CB 0.563 39.144 38.487 0.155 0.000 1.204 299 N HN -0.010 nan 8.380 nan 0.000 0.543 300 R N 0.050 120.575 120.500 0.041 0.000 2.368 300 R HA 0.418 4.758 4.340 0.000 0.000 0.302 300 R C -2.133 173.993 176.300 -0.289 0.000 1.002 300 R CA -1.558 54.496 56.100 -0.077 0.000 0.929 300 R CB 1.367 31.624 30.300 -0.073 0.000 1.073 300 R HN 0.548 nan 8.270 nan 0.000 0.464 301 P HA 0.109 nan 4.420 nan 0.000 0.277 301 P C -0.808 176.259 177.300 -0.389 0.000 1.240 301 P CA -0.158 62.154 63.100 -1.314 0.000 0.798 301 P CB 0.750 31.434 31.700 -1.694 0.000 0.979 302 W N 0.674 121.829 121.300 -0.242 0.000 3.031 302 W HA 0.629 5.289 4.660 0.000 0.000 0.337 302 W C -2.276 174.438 176.519 0.325 0.000 1.187 302 W CA -1.293 56.125 57.345 0.122 0.000 1.166 302 W CB 0.971 30.499 29.460 0.113 0.000 1.437 302 W HN 0.002 nan 8.180 nan 0.000 0.551 303 V N 2.128 122.420 119.914 0.630 0.000 2.668 303 V HA 0.424 4.544 4.120 0.000 0.000 0.304 303 V C -0.120 176.276 176.094 0.504 0.000 1.071 303 V CA -0.737 61.844 62.300 0.469 0.000 0.894 303 V CB 0.999 32.914 31.823 0.154 0.000 1.008 303 V HN 0.643 nan 8.190 nan 0.000 0.425 304 S N 3.770 119.805 115.700 0.558 0.000 2.607 304 S HA 1.012 5.483 4.470 0.000 0.000 0.303 304 S C -0.862 173.867 174.600 0.215 0.000 1.086 304 S CA -0.700 57.587 58.200 0.146 0.000 0.995 304 S CB 2.305 65.566 63.200 0.100 0.000 1.084 304 S HN 1.234 nan 8.310 nan 0.000 0.507 305 F N -1.236 118.725 119.950 0.019 0.000 2.693 305 F HA 0.657 5.184 4.527 0.000 0.000 0.309 305 F C -0.775 174.956 175.800 -0.116 0.000 1.129 305 F CA -1.201 56.797 58.000 -0.004 0.000 0.948 305 F CB 0.382 39.394 39.000 0.020 0.000 1.315 305 F HN 0.590 nan 8.300 nan 0.000 0.447 309 N N 0.736 119.521 118.700 0.143 0.000 2.322 309 N HA 0.102 4.842 4.740 0.000 0.000 0.194 309 N C 0.004 175.571 175.510 0.096 0.000 1.126 309 N CA 0.388 53.506 53.050 0.113 0.000 0.845 309 N CB 0.541 39.070 38.487 0.070 0.000 0.976 309 N HN 0.125 nan 8.380 nan 0.000 0.475 310 L N 0.181 121.472 121.223 0.114 0.000 4.496 310 L HA -0.254 4.087 4.340 0.000 0.000 0.419 310 L C -0.401 176.537 176.870 0.113 0.000 1.139 310 L CA 0.753 55.603 54.840 0.018 0.000 0.975 310 L CB -2.114 39.906 42.059 -0.064 0.000 2.099 310 L HN 0.215 nan 8.230 nan 0.000 0.818 311 E N 0.005 120.281 120.200 0.127 0.000 2.257 311 E HA 0.418 4.769 4.350 0.000 0.000 0.278 311 E C -0.122 176.587 176.600 0.183 0.000 1.049 311 E CA -0.064 56.393 56.400 0.095 0.000 0.876 311 E CB 0.460 30.180 29.700 0.033 0.000 1.035 311 E HN 0.388 nan 8.360 nan 0.000 0.419 312 Y N 0.184 120.531 120.300 0.079 0.000 2.602 312 Y HA 0.578 5.128 4.550 0.000 0.000 0.342 312 Y C -0.555 175.426 175.900 0.134 0.000 1.029 312 Y CA -1.261 56.927 58.100 0.147 0.000 1.080 312 Y CB 1.257 39.777 38.460 0.101 0.000 1.284 312 Y HN 0.291 nan 8.280 nan 0.000 0.485 313 Q N 2.644 122.662 119.800 0.364 0.000 2.413 313 Q HA 0.721 5.061 4.340 0.000 0.000 0.276 313 Q C -1.116 175.054 176.000 0.283 0.000 1.099 313 Q CA -1.160 54.818 55.803 0.292 0.000 0.814 313 Q CB 3.474 32.440 28.738 0.381 0.000 1.379 313 Q HN 0.829 nan 8.270 nan 0.000 0.436 314 I N -2.728 117.829 120.570 -0.021 0.000 3.042 314 I HA 1.015 5.185 4.170 0.000 0.000 0.310 314 I C -0.253 175.377 176.117 -0.812 0.000 1.117 314 I CA -0.850 60.244 61.300 -0.343 0.000 1.003 314 I CB 2.444 40.525 38.000 0.134 0.000 1.228 314 I HN 0.685 nan 8.210 nan 0.000 0.443 315 G N 1.398 109.485 108.800 -1.190 0.000 2.320 315 G HA2 0.468 4.428 3.960 0.000 0.000 0.296 315 G HA3 0.468 4.428 3.960 0.000 0.000 0.296 315 G C -2.478 171.810 174.900 -1.020 0.000 1.306 315 G CA -0.615 43.942 45.100 -0.905 0.000 0.836 315 G HN 0.607 nan 8.290 nan 0.000 0.517 316 Y N -0.815 119.162 120.300 -0.538 0.000 2.598 316 Y HA 0.669 5.219 4.550 0.000 0.000 0.340 316 Y C 0.837 176.662 175.900 -0.125 0.000 1.038 316 Y CA -0.875 57.014 58.100 -0.351 0.000 1.100 316 Y CB 1.779 40.016 38.460 -0.372 0.000 1.281 316 Y HN 0.437 nan 8.280 nan 0.000 0.488 317 I N 1.670 122.223 120.570 -0.029 0.000 2.471 317 I HA -0.055 4.115 4.170 0.000 0.000 0.286 317 I C 0.329 176.381 176.117 -0.108 0.000 1.079 317 I CA 0.113 61.261 61.300 -0.252 0.000 1.398 317 I CB 0.611 38.465 38.000 -0.242 0.000 1.403 317 I HN 0.789 nan 8.210 nan 0.000 0.530 318 c N 3.333 121.851 118.600 -0.136 0.000 2.464 318 c HA -0.059 4.511 4.570 0.000 0.000 0.278 318 c C 1.800 175.849 174.090 -0.070 0.000 1.375 318 c CA 0.060 56.351 56.329 -0.064 0.000 1.761 318 c CB -0.742 41.741 42.510 -0.044 0.000 1.944 318 c HN 0.869 nan 8.230 nan 0.000 0.509 319 S N 0.943 116.582 115.700 -0.101 0.000 2.558 319 S HA 0.204 4.674 4.470 0.000 0.000 0.291 319 S C 1.293 175.737 174.600 -0.261 0.000 1.306 319 S CA 0.529 58.638 58.200 -0.152 0.000 1.056 319 S CB 0.683 63.792 63.200 -0.153 0.000 0.836 319 S HN 0.606 nan 8.310 nan 0.000 0.504 320 G N 2.997 111.584 108.800 -0.354 0.000 2.848 320 G HA2 0.122 4.082 3.960 0.000 0.000 0.208 320 G HA3 0.122 4.082 3.960 0.000 0.000 0.208 320 G C 0.164 174.520 174.900 -0.906 0.000 1.152 320 G CA -0.043 44.628 45.100 -0.715 0.000 0.789 320 G HN 0.670 nan 8.290 nan 0.000 0.531 321 V N 2.474 122.083 119.914 -0.508 0.000 2.276 321 V HA 0.253 4.373 4.120 0.000 0.000 0.249 321 V C -0.166 175.726 176.094 -0.338 0.000 1.160 321 V CA -0.817 61.252 62.300 -0.386 0.000 1.042 321 V CB -0.907 30.760 31.823 -0.259 0.000 1.224 321 V HN 0.199 nan 8.190 nan 0.000 0.496 322 F N 2.142 122.032 119.950 -0.099 0.000 2.529 322 F HA 0.305 4.832 4.527 0.000 0.000 0.365 322 F C 1.650 177.371 175.800 -0.132 0.000 1.102 322 F CA 0.273 58.211 58.000 -0.103 0.000 1.271 322 F CB 0.806 39.755 39.000 -0.084 0.000 1.120 322 F HN 0.483 nan 8.300 nan 0.000 0.579 323 G N 1.106 109.941 108.800 0.059 0.000 2.744 323 G HA2 -0.070 3.890 3.960 0.000 0.000 0.211 323 G HA3 -0.070 3.890 3.960 0.000 0.000 0.211 323 G C 0.121 174.975 174.900 -0.078 0.000 1.146 323 G CA 0.084 45.142 45.100 -0.070 0.000 0.787 323 G HN 0.521 nan 8.290 nan 0.000 0.534 324 D N -0.203 120.179 120.400 -0.029 0.000 2.478 324 D HA 0.290 4.931 4.640 0.000 0.000 0.263 324 D C -0.760 175.519 176.300 -0.034 0.000 1.153 324 D CA -0.688 53.285 54.000 -0.046 0.000 1.038 324 D CB 0.997 41.770 40.800 -0.045 0.000 1.120 324 D HN 0.022 nan 8.370 nan 0.000 0.564 325 N N 0.606 119.287 118.700 -0.032 0.000 2.478 325 N HA 0.293 5.033 4.740 0.000 0.000 0.291 325 N C -2.965 172.542 175.510 -0.004 0.000 1.090 325 N CA -1.297 51.752 53.050 -0.003 0.000 0.911 325 N CB 2.208 40.712 38.487 0.028 0.000 1.546 325 N HN 0.040 nan 8.380 nan 0.000 0.500 326 P HA 0.325 nan 4.420 nan 0.000 0.275 326 P C -0.827 176.463 177.300 -0.015 0.000 1.270 326 P CA 0.005 63.124 63.100 0.030 0.000 0.791 326 P CB 0.634 32.365 31.700 0.052 0.000 1.089 327 R N -2.377 118.107 120.500 -0.027 0.000 2.741 327 R HA 0.608 4.948 4.340 0.000 0.000 0.276 327 R C -3.228 173.028 176.300 -0.074 0.000 1.028 327 R CA -1.879 54.169 56.100 -0.087 0.000 0.865 327 R CB 0.071 30.354 30.300 -0.028 0.000 1.268 327 R HN 0.097 nan 8.270 nan 0.000 0.475 328 P HA 0.237 nan 4.420 nan 0.000 0.281 328 P C -0.966 176.414 177.300 0.134 0.000 1.281 328 P CA -0.735 62.334 63.100 -0.052 0.000 0.811 328 P CB 0.460 32.062 31.700 -0.164 0.000 1.154 329 N N 0.604 119.380 118.700 0.126 0.000 2.416 329 N HA 0.026 4.766 4.740 0.000 0.000 0.246 329 N C -0.172 175.476 175.510 0.231 0.000 1.260 329 N CA 0.350 53.484 53.050 0.141 0.000 0.897 329 N CB -0.429 38.106 38.487 0.080 0.000 1.110 329 N HN 0.362 nan 8.380 nan 0.000 0.439 330 D N -0.168 120.300 120.400 0.114 0.000 2.478 330 D HA 0.359 4.999 4.640 0.000 0.000 0.234 330 D C 0.967 177.246 176.300 -0.036 0.000 1.154 330 D CA 0.717 54.683 54.000 -0.057 0.000 0.874 330 D CB 0.601 41.346 40.800 -0.091 0.000 1.198 330 D HN 0.603 nan 8.370 nan 0.000 0.455 331 G N 0.138 108.829 108.800 -0.180 0.000 2.529 331 G HA2 0.247 4.207 3.960 0.000 0.000 0.238 331 G HA3 0.247 4.207 3.960 0.000 0.000 0.238 331 G C -1.077 173.751 174.900 -0.121 0.000 1.207 331 G CA -0.606 44.460 45.100 -0.056 0.000 0.928 331 G HN 0.354 nan 8.290 nan 0.000 0.495 332 T N 1.162 115.713 114.554 -0.004 0.000 2.761 332 T HA 0.547 4.897 4.350 0.000 0.000 0.296 332 T C 0.793 175.537 174.700 0.073 0.000 0.934 332 T CA 0.567 62.660 62.100 -0.012 0.000 1.091 332 T CB 0.901 69.770 68.868 0.002 0.000 0.896 332 T HN 0.896 nan 8.240 nan 0.000 0.515 340 P HA 0.203 nan 4.420 nan 0.000 0.256 340 P C 0.152 177.060 177.300 -0.653 0.000 1.173 340 P CA -0.070 62.343 63.100 -1.145 0.000 0.768 340 P CB 0.663 31.797 31.700 -0.944 0.000 0.758 341 V N 4.701 124.328 119.914 -0.479 0.000 2.370 341 V HA 0.050 4.170 4.120 0.000 0.000 0.257 341 V C 1.182 177.054 176.094 -0.369 0.000 1.064 341 V CA 0.065 62.138 62.300 -0.378 0.000 0.975 341 V CB -0.319 31.283 31.823 -0.369 0.000 1.067 341 V HN 0.635 nan 8.190 nan 0.000 0.485 345 G N 0.045 108.786 108.800 -0.098 0.000 4.362 345 G HA2 0.271 4.231 3.960 0.000 0.000 0.220 345 G HA3 0.271 4.231 3.960 0.000 0.000 0.220 345 G C 1.085 175.983 174.900 -0.004 0.000 0.795 345 G CA 0.547 45.599 45.100 -0.079 0.000 0.920 345 G HN 0.911 nan 8.290 nan 0.000 0.715 346 A N 0.227 123.066 122.820 0.032 0.000 1.873 346 A HA 0.046 4.367 4.320 0.000 0.000 0.218 346 A C 1.996 179.679 177.584 0.165 0.000 1.193 346 A CA 2.461 54.554 52.037 0.094 0.000 0.629 346 A CB -0.468 18.586 19.000 0.091 0.000 0.826 346 A HN 0.943 nan 8.150 nan 0.000 0.447 347 Y N -0.857 119.450 120.300 0.012 0.000 2.382 347 Y HA 0.386 4.936 4.550 0.000 0.000 0.292 347 Y C 1.297 177.219 175.900 0.038 0.000 1.151 347 Y CA 1.051 59.167 58.100 0.027 0.000 1.198 347 Y CB -0.429 38.050 38.460 0.032 0.000 1.195 347 Y HN 0.815 nan 8.280 nan 0.000 0.530 348 G N 0.650 109.353 108.800 -0.161 0.000 2.760 348 G HA2 0.023 3.983 3.960 0.000 0.000 0.246 348 G HA3 0.023 3.983 3.960 0.000 0.000 0.246 348 G C -1.461 173.237 174.900 -0.337 0.000 1.359 348 G CA -0.366 44.611 45.100 -0.206 0.000 0.861 348 G HN 1.015 nan 8.290 nan 0.000 0.541 349 V N -0.234 119.558 119.914 -0.204 0.000 3.098 349 V HA 0.672 4.792 4.120 0.000 0.000 0.294 349 V C 0.220 176.152 176.094 -0.271 0.000 1.351 349 V CA -0.102 62.086 62.300 -0.187 0.000 0.999 349 V CB 1.873 33.680 31.823 -0.028 0.000 1.104 349 V HN 1.310 nan 8.190 nan 0.000 0.438 350 K N 2.916 122.936 120.400 -0.634 0.000 2.448 350 K HA 0.572 4.892 4.320 0.000 0.000 0.278 350 K C 0.054 176.529 176.600 -0.209 0.000 1.009 350 K CA 0.961 56.928 56.287 -0.532 0.000 0.995 350 K CB 0.746 32.690 32.500 -0.926 0.000 0.917 350 K HN 1.047 nan 8.250 nan 0.000 0.481 351 G N 2.339 111.087 108.800 -0.087 0.000 2.749 351 G HA2 0.651 4.612 3.960 0.000 0.000 0.300 351 G HA3 0.651 4.612 3.960 0.000 0.000 0.300 351 G C -1.631 173.313 174.900 0.073 0.000 1.352 351 G CA -0.888 44.215 45.100 0.004 0.000 0.789 351 G HN 0.638 nan 8.290 nan 0.000 0.509 352 F N -1.880 117.991 119.950 -0.132 0.000 2.685 352 F HA 0.904 5.431 4.527 0.000 0.000 0.315 352 F C -0.585 175.115 175.800 -0.165 0.000 1.126 352 F CA -1.375 56.521 58.000 -0.173 0.000 0.950 352 F CB 1.713 40.539 39.000 -0.290 0.000 1.360 352 F HN 0.589 nan 8.300 nan 0.000 0.469 353 S N 0.217 115.829 115.700 -0.147 0.000 2.547 353 S HA 0.676 5.146 4.470 0.000 0.000 0.270 353 S C -1.911 172.679 174.600 -0.017 0.000 1.150 353 S CA -0.681 57.437 58.200 -0.137 0.000 0.850 353 S CB 1.472 64.696 63.200 0.041 0.000 1.118 353 S HN 0.564 nan 8.310 nan 0.000 0.461 354 F N 2.011 122.202 119.950 0.403 0.000 2.458 354 F HA 0.532 5.060 4.527 0.000 0.000 0.336 354 F C 0.235 176.225 175.800 0.318 0.000 1.114 354 F CA -0.751 57.426 58.000 0.296 0.000 0.987 354 F CB 1.524 40.725 39.000 0.334 0.000 1.130 354 F HN 0.368 nan 8.300 nan 0.000 0.458 355 K N 3.576 124.093 120.400 0.194 0.000 2.211 355 K HA 0.418 4.738 4.320 0.000 0.000 0.275 355 K C -2.028 174.473 176.600 -0.165 0.000 1.024 355 K CA -0.334 55.843 56.287 -0.184 0.000 0.887 355 K CB 0.604 32.476 32.500 -1.046 0.000 1.084 355 K HN 0.628 nan 8.250 nan 0.000 0.463 356 Y N 3.972 124.321 120.300 0.082 0.000 2.426 356 Y HA 0.294 4.844 4.550 0.000 0.000 0.325 356 Y C 0.953 176.895 175.900 0.069 0.000 0.989 356 Y CA 0.230 58.403 58.100 0.121 0.000 1.284 356 Y CB 1.768 40.392 38.460 0.273 0.000 1.104 356 Y HN 1.043 nan 8.280 nan 0.000 0.481 357 G N 2.801 111.637 108.800 0.060 0.000 2.629 357 G HA2 -0.421 3.539 3.960 0.000 0.000 0.313 357 G HA3 -0.421 3.539 3.960 0.000 0.000 0.313 357 G C 0.905 175.775 174.900 -0.050 0.000 1.217 357 G CA 0.890 45.997 45.100 0.011 0.000 0.994 357 G HN 0.590 nan 8.290 nan 0.000 0.549 358 N N 2.630 121.347 118.700 0.028 0.000 2.270 358 N HA 0.273 5.014 4.740 0.000 0.000 0.198 358 N C 0.906 176.455 175.510 0.065 0.000 1.117 358 N CA 1.006 54.092 53.050 0.059 0.000 0.845 358 N CB 0.467 38.993 38.487 0.066 0.000 0.980 358 N HN 0.804 nan 8.380 nan 0.000 0.486 359 G N 0.062 108.882 108.800 0.032 0.000 2.462 359 G HA2 0.541 4.501 3.960 0.000 0.000 0.319 359 G HA3 0.541 4.501 3.960 0.000 0.000 0.319 359 G C -0.439 174.505 174.900 0.074 0.000 1.171 359 G CA -0.342 44.650 45.100 -0.179 0.000 0.920 359 G HN -0.039 nan 8.290 nan 0.000 0.499 360 V N -2.099 117.784 119.914 -0.051 0.000 2.709 360 V HA 0.544 4.664 4.120 0.000 0.000 0.308 360 V C -1.242 175.065 176.094 0.356 0.000 1.062 360 V CA -1.407 61.074 62.300 0.301 0.000 0.901 360 V CB 1.741 33.741 31.823 0.295 0.000 1.003 360 V HN 0.750 nan 8.190 nan 0.000 0.425 361 W N 3.547 125.233 121.300 0.643 0.000 2.358 361 W HA 0.712 5.372 4.660 0.000 0.000 0.307 361 W C -0.191 176.440 176.519 0.187 0.000 1.203 361 W CA -0.208 57.468 57.345 0.552 0.000 1.279 361 W CB 1.216 31.138 29.460 0.771 0.000 1.264 361 W HN 0.468 nan 8.180 nan 0.000 0.474 362 I N 4.186 124.892 120.570 0.227 0.000 2.378 362 I HA 0.456 4.626 4.170 0.000 0.000 0.291 362 I C 0.739 176.627 176.117 -0.381 0.000 0.992 362 I CA -0.688 60.523 61.300 -0.149 0.000 1.154 362 I CB 1.261 39.156 38.000 -0.175 0.000 1.315 362 I HN 0.430 nan 8.210 nan 0.000 0.448 363 G N 6.021 114.333 108.800 -0.814 0.000 2.372 363 G HA2 0.777 4.737 3.960 0.000 0.000 0.323 363 G HA3 0.777 4.737 3.960 0.000 0.000 0.323 363 G C -0.807 173.592 174.900 -0.835 0.000 1.152 363 G CA -0.513 44.049 45.100 -0.897 0.000 0.906 363 G HN 0.769 nan 8.290 nan 0.000 0.460 364 R N -0.024 119.787 120.500 -1.149 0.000 2.692 364 R HA 0.627 4.967 4.340 0.000 0.000 0.269 364 R C -0.166 175.581 176.300 -0.922 0.000 1.030 364 R CA -0.795 54.827 56.100 -0.797 0.000 0.882 364 R CB 0.437 30.474 30.300 -0.439 0.000 1.250 364 R HN 0.593 nan 8.270 nan 0.000 0.465 365 T N -0.694 113.635 114.554 -0.375 0.000 2.855 365 T HA 0.131 4.481 4.350 0.000 0.000 0.314 365 T C 0.742 175.358 174.700 -0.140 0.000 1.077 365 T CA -0.338 61.688 62.100 -0.123 0.000 1.095 365 T CB 0.990 69.891 68.868 0.054 0.000 0.987 365 T HN 0.723 nan 8.240 nan 0.000 0.546 366 K N 0.443 120.817 120.400 -0.043 0.000 2.137 366 K HA 0.087 4.407 4.320 0.000 0.000 0.202 366 K C 1.488 178.082 176.600 -0.010 0.000 1.052 366 K CA 0.351 56.616 56.287 -0.037 0.000 0.961 366 K CB -0.008 32.492 32.500 0.000 0.000 0.741 366 K HN 0.611 nan 8.250 nan 0.000 0.452 367 S N -0.403 115.311 115.700 0.023 0.000 2.592 367 S HA 0.030 4.500 4.470 0.000 0.000 0.271 367 S C 0.925 175.547 174.600 0.037 0.000 1.326 367 S CA -0.265 57.957 58.200 0.037 0.000 1.024 367 S CB 1.248 64.488 63.200 0.066 0.000 0.921 367 S HN 0.108 nan 8.310 nan 0.000 0.527 368 T N 2.844 117.421 114.554 0.039 0.000 3.037 368 T HA 0.150 4.500 4.350 0.000 0.000 0.252 368 T C 1.196 175.924 174.700 0.047 0.000 1.073 368 T CA 0.273 62.395 62.100 0.038 0.000 1.091 368 T CB -0.143 68.746 68.868 0.036 0.000 0.935 368 T HN 0.588 nan 8.240 nan 0.000 0.488 369 N N 0.957 119.695 118.700 0.064 0.000 2.463 369 N HA 0.131 4.871 4.740 0.000 0.000 0.183 369 N C 0.625 176.205 175.510 0.116 0.000 1.064 369 N CA 0.223 53.320 53.050 0.079 0.000 0.879 369 N CB 0.592 39.123 38.487 0.074 0.000 1.148 369 N HN 0.419 nan 8.380 nan 0.000 0.451 370 S N -0.449 115.335 115.700 0.140 0.000 2.697 370 S HA 0.519 4.989 4.470 0.000 0.000 0.289 370 S C -0.473 174.260 174.600 0.222 0.000 1.149 370 S CA -0.916 57.404 58.200 0.201 0.000 0.850 370 S CB 2.043 65.411 63.200 0.279 0.000 1.151 370 S HN -0.046 nan 8.310 nan 0.000 0.491 371 R N 1.309 121.976 120.500 0.279 0.000 3.710 371 R HA 0.436 4.776 4.340 0.000 0.000 0.201 371 R C -0.667 175.873 176.300 0.401 0.000 1.641 371 R CA -0.012 56.267 56.100 0.299 0.000 1.390 371 R CB -0.135 30.329 30.300 0.274 0.000 1.341 371 R HN 0.502 nan 8.270 nan 0.000 0.728 372 S N 0.629 116.503 115.700 0.290 0.000 2.521 372 S HA 0.738 5.208 4.470 0.000 0.000 0.295 372 S C 0.094 174.785 174.600 0.152 0.000 1.098 372 S CA -0.415 57.906 58.200 0.201 0.000 0.999 372 S CB 2.119 65.353 63.200 0.057 0.000 1.034 372 S HN 0.791 nan 8.310 nan 0.000 0.483 373 G N 1.367 110.259 108.800 0.154 0.000 2.846 373 G HA2 -0.008 3.952 3.960 0.000 0.000 0.660 373 G HA3 -0.008 3.952 3.960 0.000 0.000 0.660 373 G C -1.129 173.945 174.900 0.290 0.000 1.464 373 G CA -0.434 44.765 45.100 0.164 0.000 0.891 373 G HN 0.841 nan 8.290 nan 0.000 0.552 374 F N 0.524 120.532 119.950 0.097 0.000 2.665 374 F HA 0.642 5.169 4.527 0.000 0.000 0.308 374 F C -0.552 175.282 175.800 0.056 0.000 1.112 374 F CA 0.079 58.132 58.000 0.089 0.000 0.972 374 F CB 1.880 40.975 39.000 0.159 0.000 1.295 374 F HN 1.077 nan 8.300 nan 0.000 0.440 375 E N 4.896 124.900 120.200 -0.326 0.000 2.375 375 E HA 0.434 4.784 4.350 0.000 0.000 0.280 375 E C -2.037 174.391 176.600 -0.287 0.000 0.972 375 E CA -1.138 55.172 56.400 -0.149 0.000 0.782 375 E CB 2.135 31.759 29.700 -0.126 0.000 1.229 375 E HN 0.408 nan 8.360 nan 0.000 0.439 376 M N 2.814 122.371 119.600 -0.072 0.000 2.268 376 M HA 0.521 5.001 4.480 0.000 0.000 0.344 376 M C -0.621 175.814 176.300 0.225 0.000 1.106 376 M CA -0.619 54.680 55.300 -0.001 0.000 1.010 376 M CB 0.702 33.276 32.600 -0.043 0.000 1.649 376 M HN 0.614 nan 8.290 nan 0.000 0.443 377 I N 2.176 122.851 120.570 0.175 0.000 2.545 377 I HA 0.410 4.580 4.170 0.000 0.000 0.292 377 I C -1.094 175.008 176.117 -0.025 0.000 1.040 377 I CA -0.601 60.688 61.300 -0.020 0.000 1.068 377 I CB 2.646 40.387 38.000 -0.432 0.000 1.251 377 I HN 0.722 nan 8.210 nan 0.000 0.424 378 W N 7.203 128.219 121.300 -0.473 0.000 2.296 378 W HA 0.348 5.008 4.660 0.000 0.000 0.316 378 W C -1.402 174.928 176.519 -0.315 0.000 1.022 378 W CA -0.444 56.412 57.345 -0.816 0.000 1.324 378 W CB 1.341 29.931 29.460 -1.450 0.000 1.227 378 W HN 0.464 nan 8.180 nan 0.000 0.409 379 D N 9.349 129.275 120.400 -0.790 0.000 2.454 379 D HA 0.313 4.953 4.640 0.000 0.000 0.225 379 D C -2.244 173.370 176.300 -1.143 0.000 1.081 379 D CA -2.132 51.450 54.000 -0.697 0.000 0.864 379 D CB 1.741 42.346 40.800 -0.324 0.000 1.040 379 D HN 0.062 nan 8.370 nan 0.000 0.517 380 P HA 0.117 nan 4.420 nan 0.000 0.272 380 P C -0.313 176.726 177.300 -0.435 0.000 1.240 380 P CA -0.317 62.211 63.100 -0.954 0.000 0.791 380 P CB 0.365 31.780 31.700 -0.475 0.000 0.978 381 N N -0.314 118.252 118.700 -0.223 0.000 2.669 381 N HA -0.176 4.564 4.740 0.000 0.000 0.266 381 N C 0.801 176.237 175.510 -0.122 0.000 1.024 381 N CA 1.357 54.341 53.050 -0.111 0.000 0.766 381 N CB -1.756 36.677 38.487 -0.090 0.000 0.898 381 N HN 0.837 nan 8.380 nan 0.000 0.548 382 G N -1.639 107.107 108.800 -0.090 0.000 2.529 382 G HA2 -0.044 3.916 3.960 0.000 0.000 0.174 382 G HA3 -0.044 3.916 3.960 0.000 0.000 0.174 382 G C 0.727 175.639 174.900 0.019 0.000 1.373 382 G CA 0.093 45.138 45.100 -0.092 0.000 0.820 382 G HN 0.411 nan 8.290 nan 0.000 0.962 383 W N 2.946 124.184 121.300 -0.102 0.000 2.476 383 W HA -0.015 4.646 4.660 0.000 0.000 0.281 383 W C 1.686 178.204 176.519 -0.002 0.000 1.230 383 W CA 2.145 59.456 57.345 -0.057 0.000 1.287 383 W CB 0.200 29.610 29.460 -0.085 0.000 1.108 383 W HN 0.244 nan 8.180 nan 0.000 0.567 384 T N -2.623 112.036 114.554 0.174 0.000 2.985 384 T HA 0.145 4.495 4.350 0.000 0.000 0.254 384 T C 0.284 175.012 174.700 0.048 0.000 1.021 384 T CA -0.060 62.113 62.100 0.122 0.000 0.957 384 T CB 0.517 69.486 68.868 0.167 0.000 1.047 384 T HN -0.221 nan 8.240 nan 0.000 0.511 385 E N 1.374 121.582 120.200 0.012 0.000 2.249 385 E HA 0.450 4.800 4.350 0.000 0.000 0.263 385 E C -0.024 176.549 176.600 -0.045 0.000 0.950 385 E CA -0.564 55.825 56.400 -0.017 0.000 0.827 385 E CB 1.623 31.305 29.700 -0.030 0.000 1.220 385 E HN 0.052 nan 8.360 nan 0.000 0.411 386 T N -0.487 114.038 114.554 -0.049 0.000 3.086 386 T HA -0.005 4.345 4.350 0.000 0.000 0.250 386 T C -0.143 174.501 174.700 -0.092 0.000 1.074 386 T CA -0.139 61.921 62.100 -0.067 0.000 0.988 386 T CB -0.396 68.444 68.868 -0.046 0.000 0.988 386 T HN 0.494 nan 8.240 nan 0.000 0.530 387 D N 2.087 122.435 120.400 -0.087 0.000 2.752 387 D HA -0.047 4.593 4.640 0.000 0.000 0.225 387 D C 0.968 177.194 176.300 -0.123 0.000 1.104 387 D CA 0.236 54.177 54.000 -0.098 0.000 0.832 387 D CB 0.486 41.227 40.800 -0.098 0.000 1.161 387 D HN 0.200 nan 8.370 nan 0.000 0.505 388 S N 0.670 116.295 115.700 -0.125 0.000 2.710 388 S HA 0.123 4.593 4.470 0.000 0.000 0.224 388 S C 0.344 174.913 174.600 -0.051 0.000 0.948 388 S CA -0.298 57.820 58.200 -0.137 0.000 0.949 388 S CB -0.633 62.476 63.200 -0.152 0.000 0.778 388 S HN 0.602 nan 8.310 nan 0.000 0.498 389 S N 1.190 116.842 115.700 -0.080 0.000 2.501 389 S HA 0.826 5.296 4.470 0.000 0.000 0.301 389 S C -0.551 173.989 174.600 -0.100 0.000 1.096 389 S CA -0.988 57.121 58.200 -0.150 0.000 1.063 389 S CB 0.823 63.902 63.200 -0.202 0.000 1.042 389 S HN 0.535 nan 8.310 nan 0.000 0.494 390 F N -0.714 119.138 119.950 -0.164 0.000 2.629 390 F HA 0.777 5.304 4.527 0.000 0.000 0.316 390 F C 0.769 176.480 175.800 -0.149 0.000 1.081 390 F CA -1.154 56.720 58.000 -0.210 0.000 0.954 390 F CB 0.982 39.863 39.000 -0.199 0.000 1.337 390 F HN 0.430 nan 8.300 nan 0.000 0.474 391 S N 0.039 115.748 115.700 0.014 0.000 2.387 391 S HA 0.265 4.736 4.470 0.000 0.000 0.221 391 S C 0.412 175.137 174.600 0.208 0.000 1.041 391 S CA 0.579 58.812 58.200 0.054 0.000 0.959 391 S CB 0.196 63.472 63.200 0.126 0.000 0.843 391 S HN 0.403 nan 8.310 nan 0.000 0.488 395 Q N 3.873 123.852 119.800 0.299 0.000 2.333 395 Q HA 0.248 4.588 4.340 0.000 0.000 0.268 395 Q C -1.157 174.985 176.000 0.237 0.000 1.007 395 Q CA -0.704 55.279 55.803 0.299 0.000 0.810 395 Q CB 1.311 30.287 28.738 0.398 0.000 1.264 395 Q HN 0.491 nan 8.270 nan 0.000 0.452 396 D N 4.120 124.659 120.400 0.233 0.000 2.425 396 D HA 0.080 4.720 4.640 0.000 0.000 0.247 396 D C 0.319 176.806 176.300 0.312 0.000 1.147 396 D CA 0.197 54.330 54.000 0.222 0.000 0.879 396 D CB 1.268 42.187 40.800 0.198 0.000 1.179 396 D HN 0.548 nan 8.370 nan 0.000 0.456 397 I N 1.597 122.358 120.570 0.318 0.000 3.812 397 I HA 0.039 4.209 4.170 0.000 0.000 0.292 397 I C 0.090 176.500 176.117 0.488 0.000 1.206 397 I CA 0.576 62.130 61.300 0.422 0.000 1.370 397 I CB 0.659 38.852 38.000 0.322 0.000 1.328 397 I HN 0.139 nan 8.210 nan 0.000 0.453 398 V N 0.834 120.967 119.914 0.364 0.000 2.808 398 V HA 0.731 4.851 4.120 0.000 0.000 0.308 398 V C -0.203 175.982 176.094 0.151 0.000 1.099 398 V CA -1.383 61.074 62.300 0.262 0.000 0.920 398 V CB 1.508 33.516 31.823 0.309 0.000 1.014 398 V HN 0.149 nan 8.190 nan 0.000 0.425 399 A N 3.729 126.579 122.820 0.049 0.000 2.445 399 A HA 0.476 4.796 4.320 0.000 0.000 0.242 399 A C 1.157 178.744 177.584 0.004 0.000 1.075 399 A CA -0.052 51.989 52.037 0.008 0.000 0.777 399 A CB -0.057 18.911 19.000 -0.054 0.000 1.013 399 A HN 0.881 nan 8.150 nan 0.000 0.493 400 I N 1.167 121.734 120.570 -0.005 0.000 2.530 400 I HA -0.242 3.928 4.170 0.000 0.000 0.257 400 I C 2.264 178.324 176.117 -0.094 0.000 1.179 400 I CA 1.802 63.087 61.300 -0.025 0.000 1.440 400 I CB -0.835 37.154 38.000 -0.018 0.000 1.087 400 I HN 0.806 nan 8.210 nan 0.000 0.440 401 T N -3.057 111.429 114.554 -0.113 0.000 3.085 401 T HA 0.057 4.407 4.350 0.000 0.000 0.263 401 T C 0.566 175.086 174.700 -0.301 0.000 1.127 401 T CA 0.228 62.216 62.100 -0.186 0.000 1.103 401 T CB -0.264 68.523 68.868 -0.135 0.000 0.921 401 T HN 0.196 nan 8.240 nan 0.000 0.510 402 D N 0.092 120.350 120.400 -0.237 0.000 2.342 402 D HA 0.284 4.924 4.640 0.000 0.000 0.243 402 D C -0.791 175.413 176.300 -0.160 0.000 1.019 402 D CA -0.709 53.140 54.000 -0.253 0.000 0.864 402 D CB 1.274 42.028 40.800 -0.077 0.000 1.315 402 D HN 0.376 nan 8.370 nan 0.000 0.468 403 W N 1.355 122.702 121.300 0.079 0.000 2.181 403 W HA 0.142 4.802 4.660 0.000 0.000 0.335 403 W C 1.423 178.023 176.519 0.134 0.000 1.310 403 W CA -0.284 57.117 57.345 0.094 0.000 1.226 403 W CB 0.600 30.100 29.460 0.068 0.000 1.155 403 W HN 0.297 nan 8.180 nan 0.000 0.565 404 S N 1.787 117.756 115.700 0.448 0.000 3.831 404 S HA 0.976 5.446 4.470 0.000 0.000 0.222 404 S C 0.262 175.067 174.600 0.341 0.000 1.036 404 S CA -0.152 58.270 58.200 0.370 0.000 1.519 404 S CB 1.286 64.731 63.200 0.408 0.000 1.039 404 S HN 0.859 nan 8.310 nan 0.000 0.690 405 G N -0.678 108.336 108.800 0.357 0.000 2.566 405 G HA2 0.328 4.288 3.960 0.000 0.000 0.138 405 G HA3 0.328 4.288 3.960 0.000 0.000 0.138 405 G C -1.617 173.576 174.900 0.489 0.000 1.133 405 G CA -0.742 44.576 45.100 0.364 0.000 1.037 405 G HN 0.507 nan 8.290 nan 0.000 0.491 406 Y N 1.563 122.036 120.300 0.288 0.000 2.459 406 Y HA 0.492 5.042 4.550 0.000 0.000 0.349 406 Y C 1.294 177.363 175.900 0.281 0.000 1.266 406 Y CA -0.142 58.152 58.100 0.324 0.000 1.483 406 Y CB 0.852 39.593 38.460 0.468 0.000 1.362 406 Y HN 0.786 nan 8.280 nan 0.000 0.628 407 S N -0.618 115.172 115.700 0.150 0.000 2.579 407 S HA 0.921 5.391 4.470 0.000 0.000 0.272 407 S C -0.545 173.569 174.600 -0.810 0.000 1.141 407 S CA -0.467 57.529 58.200 -0.340 0.000 0.843 407 S CB 2.103 65.385 63.200 0.138 0.000 1.122 407 S HN 1.016 nan 8.310 nan 0.000 0.468 408 G N 0.462 108.248 108.800 -1.690 0.000 2.698 408 G HA2 0.620 4.580 3.960 0.000 0.000 0.293 408 G HA3 0.620 4.580 3.960 0.000 0.000 0.293 408 G C -0.749 173.543 174.900 -1.014 0.000 1.437 408 G CA -0.360 44.104 45.100 -1.059 0.000 0.852 408 G HN 1.326 nan 8.290 nan 0.000 0.499 409 S N -0.753 114.688 115.700 -0.431 0.000 2.601 409 S HA 0.831 5.301 4.470 0.000 0.000 0.271 409 S C -0.397 174.396 174.600 0.322 0.000 1.305 409 S CA -0.377 57.686 58.200 -0.229 0.000 1.022 409 S CB 0.876 63.996 63.200 -0.132 0.000 0.940 409 S HN 1.653 nan 8.310 nan 0.000 0.525 410 F N -0.426 119.676 119.950 0.253 0.000 2.645 410 F HA 0.871 5.398 4.527 0.000 0.000 0.310 410 F C -0.954 175.012 175.800 0.276 0.000 1.102 410 F CA -1.218 56.984 58.000 0.336 0.000 0.952 410 F CB 0.626 39.881 39.000 0.426 0.000 1.326 410 F HN 0.523 nan 8.300 nan 0.000 0.456 411 V N 1.332 121.430 119.914 0.307 0.000 4.665 411 V HA 0.597 4.717 4.120 0.000 0.000 0.293 411 V C 0.286 176.472 176.094 0.153 0.000 1.444 411 V CA 0.060 62.430 62.300 0.117 0.000 0.868 411 V CB 1.477 33.422 31.823 0.202 0.000 1.311 411 V HN 1.431 nan 8.190 nan 0.000 0.455 412 L N -0.911 120.352 121.223 0.065 0.000 2.346 412 L HA -0.197 4.143 4.340 0.000 0.000 0.468 412 L C 1.167 178.056 176.870 0.033 0.000 0.714 412 L CA 2.761 57.630 54.840 0.048 0.000 3.079 412 L CB -1.763 40.327 42.059 0.052 0.000 0.758 412 L HN 0.680 nan 8.230 nan 0.000 0.731 413 T N -0.810 113.761 114.554 0.027 0.000 3.039 413 T HA 0.459 4.809 4.350 0.000 0.000 0.250 413 T C 1.447 176.152 174.700 0.008 0.000 1.052 413 T CA 1.379 63.486 62.100 0.013 0.000 1.125 413 T CB 0.286 69.153 68.868 -0.001 0.000 0.908 413 T HN 1.354 nan 8.240 nan 0.000 0.473 414 G N 0.942 109.749 108.800 0.011 0.000 2.225 414 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 414 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 414 G C 0.084 174.984 174.900 -0.001 0.000 0.988 414 G CA 0.061 45.165 45.100 0.007 0.000 0.625 414 G HN 0.384 nan 8.290 nan 0.000 0.527 415 L N 1.673 122.892 121.223 -0.007 0.000 2.474 415 L HA 0.395 4.735 4.340 0.000 0.000 0.259 415 L C 1.463 178.326 176.870 -0.010 0.000 1.232 415 L CA 0.759 55.589 54.840 -0.016 0.000 0.821 415 L CB 0.533 42.574 42.059 -0.030 0.000 1.108 415 L HN 0.390 nan 8.230 nan 0.000 0.495 416 D N -1.301 119.090 120.400 -0.015 0.000 2.358 416 D HA 0.137 4.777 4.640 0.000 0.000 0.224 416 D C -0.021 176.273 176.300 -0.011 0.000 1.123 416 D CA -0.258 53.736 54.000 -0.009 0.000 0.833 416 D CB -0.229 40.565 40.800 -0.010 0.000 0.946 416 D HN 0.457 nan 8.370 nan 0.000 0.505 417 c N -1.892 116.698 118.600 -0.017 0.000 3.320 417 c HA 0.689 5.259 4.570 0.000 0.000 0.335 417 c C -0.623 173.451 174.090 -0.026 0.000 1.430 417 c CA -1.361 54.955 56.329 -0.021 0.000 1.271 417 c CB 0.516 43.009 42.510 -0.029 0.000 1.609 417 c HN 0.114 nan 8.230 nan 0.000 0.457 418 I N 2.254 122.806 120.570 -0.030 0.000 2.297 418 I HA 0.379 4.549 4.170 0.000 0.000 0.291 418 I C 0.605 176.669 176.117 -0.089 0.000 1.033 418 I CA -0.057 61.225 61.300 -0.030 0.000 1.253 418 I CB 0.662 38.667 38.000 0.009 0.000 1.396 418 I HN 0.713 nan 8.210 nan 0.000 0.476 419 R N 9.570 130.004 120.500 -0.109 0.000 2.347 419 R HA 0.306 4.646 4.340 0.000 0.000 0.304 419 R C -2.436 173.701 176.300 -0.271 0.000 1.072 419 R CA -1.213 54.772 56.100 -0.191 0.000 0.980 419 R CB 0.725 30.915 30.300 -0.182 0.000 0.986 419 R HN 0.252 nan 8.270 nan 0.000 0.448 420 P HA 0.162 nan 4.420 nan 0.000 0.286 420 P C -0.801 176.277 177.300 -0.371 0.000 1.269 420 P CA -0.398 62.316 63.100 -0.643 0.000 0.787 420 P CB 1.120 32.082 31.700 -1.229 0.000 0.920 421 c N 3.631 122.011 118.600 -0.367 0.000 3.108 421 c HA 0.844 5.414 4.570 0.000 0.000 0.321 421 c C -0.362 173.569 174.090 -0.265 0.000 1.357 421 c CA -0.329 55.723 56.329 -0.463 0.000 1.562 421 c CB 1.378 42.993 42.510 -1.492 0.000 2.003 421 c HN 0.723 nan 8.230 nan 0.000 0.460 422 F N -0.129 119.641 119.950 -0.301 0.000 2.668 422 F HA 0.857 5.384 4.527 0.000 0.000 0.309 422 F C -1.382 174.524 175.800 0.177 0.000 1.117 422 F CA -1.128 56.670 58.000 -0.337 0.000 0.951 422 F CB 0.877 39.242 39.000 -1.058 0.000 1.323 422 F HN 0.829 nan 8.300 nan 0.000 0.451 423 W N 1.475 122.929 121.300 0.256 0.000 2.882 423 W HA 0.874 5.534 4.660 0.000 0.000 0.345 423 W C -2.276 174.371 176.519 0.213 0.000 1.125 423 W CA -1.581 55.869 57.345 0.177 0.000 1.167 423 W CB 1.040 30.613 29.460 0.189 0.000 1.431 423 W HN 0.542 nan 8.180 nan 0.000 0.543 424 V N 1.270 121.484 119.914 0.499 0.000 2.709 424 V HA 0.214 4.334 4.120 0.000 0.000 0.308 424 V C -0.297 176.076 176.094 0.466 0.000 1.062 424 V CA -0.820 61.660 62.300 0.301 0.000 0.901 424 V CB 1.762 33.542 31.823 -0.071 0.000 1.003 424 V HN 0.617 nan 8.190 nan 0.000 0.425 425 E N 4.522 125.037 120.200 0.526 0.000 2.200 425 E HA 0.459 4.809 4.350 0.000 0.000 0.283 425 E C -1.342 175.423 176.600 0.274 0.000 1.015 425 E CA -0.566 56.063 56.400 0.383 0.000 0.819 425 E CB 1.129 31.082 29.700 0.422 0.000 1.081 425 E HN 0.634 nan 8.360 nan 0.000 0.397 426 L N 6.911 128.262 121.223 0.212 0.000 2.287 426 L HA 0.396 4.737 4.340 0.000 0.000 0.280 426 L C -0.022 176.951 176.870 0.171 0.000 1.055 426 L CA -0.568 54.401 54.840 0.214 0.000 0.863 426 L CB 0.478 42.662 42.059 0.207 0.000 1.245 426 L HN 0.503 nan 8.230 nan 0.000 0.432 427 I N 4.156 124.818 120.570 0.152 0.000 2.396 427 I HA 0.234 4.404 4.170 0.000 0.000 0.289 427 I C 0.240 176.339 176.117 -0.029 0.000 1.056 427 I CA -0.194 61.134 61.300 0.048 0.000 1.365 427 I CB 0.372 38.368 38.000 -0.007 0.000 1.407 427 I HN 0.512 nan 8.210 nan 0.000 0.509 428 R N 4.470 124.942 120.500 -0.045 0.000 2.778 428 R HA 0.795 5.135 4.340 0.000 0.000 0.277 428 R C 0.269 176.310 176.300 -0.431 0.000 0.977 428 R CA -0.439 55.557 56.100 -0.174 0.000 0.950 428 R CB 1.591 31.899 30.300 0.013 0.000 1.165 428 R HN 0.897 nan 8.270 nan 0.000 0.474 429 G N 1.621 110.021 108.800 -0.667 0.000 2.464 429 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 429 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 429 G C -0.782 173.766 174.900 -0.587 0.000 1.186 429 G CA -0.680 43.878 45.100 -0.903 0.000 1.010 429 G HN 0.493 nan 8.290 nan 0.000 0.585 430 R N 1.413 121.624 120.500 -0.481 0.000 2.594 430 R HA 0.426 4.766 4.340 0.000 0.000 0.272 430 R C -1.288 174.858 176.300 -0.258 0.000 1.074 430 R CA -0.660 55.250 56.100 -0.316 0.000 1.105 430 R CB 0.880 31.044 30.300 -0.226 0.000 1.008 430 R HN 0.348 nan 8.270 nan 0.000 0.472 431 P HA 0.020 nan 4.420 nan 0.000 0.239 431 P C 0.190 177.354 177.300 -0.227 0.000 1.188 431 P CA 0.591 63.580 63.100 -0.185 0.000 0.794 431 P CB 0.443 32.071 31.700 -0.120 0.000 0.937 432 K N 0.347 120.532 120.400 -0.359 0.000 2.155 432 K HA 0.025 4.345 4.320 0.000 0.000 0.203 432 K C 0.906 177.341 176.600 -0.275 0.000 1.052 432 K CA 0.955 56.993 56.287 -0.414 0.000 0.948 432 K CB 0.031 31.926 32.500 -1.008 0.000 0.728 432 K HN 0.435 nan 8.250 nan 0.000 0.448 436 T N -1.039 113.346 114.554 -0.282 0.000 2.888 436 T HA 0.742 5.092 4.350 0.000 0.000 0.288 436 T C 1.163 175.717 174.700 -0.244 0.000 1.063 436 T CA -0.855 61.037 62.100 -0.347 0.000 1.010 436 T CB 1.010 69.290 68.868 -0.980 0.000 1.214 436 T HN 0.735 nan 8.240 nan 0.000 0.533 437 I N -2.126 118.403 120.570 -0.069 0.000 3.793 437 I HA 0.395 4.565 4.170 0.000 0.000 0.315 437 I C 0.172 176.340 176.117 0.085 0.000 1.275 437 I CA -0.755 60.569 61.300 0.039 0.000 1.214 437 I CB -0.123 37.959 38.000 0.136 0.000 1.018 437 I HN 0.596 nan 8.210 nan 0.000 0.439 438 W N 0.795 122.062 121.300 -0.055 0.000 2.992 438 W HA 0.721 5.381 4.660 0.000 0.000 0.342 438 W C -1.359 175.110 176.519 -0.084 0.000 1.176 438 W CA -1.056 56.255 57.345 -0.057 0.000 1.118 438 W CB 0.615 30.041 29.460 -0.056 0.000 1.457 438 W HN -0.327 nan 8.180 nan 0.000 0.573 439 T N 1.559 116.259 114.554 0.244 0.000 2.916 439 T HA 0.502 4.852 4.350 0.000 0.000 0.298 439 T C -1.153 173.726 174.700 0.299 0.000 1.031 439 T CA -0.271 61.889 62.100 0.101 0.000 0.993 439 T CB 2.140 70.997 68.868 -0.019 0.000 1.045 439 T HN 0.537 nan 8.240 nan 0.000 0.454 440 S N 0.571 116.447 115.700 0.292 0.000 2.643 440 S HA 0.873 5.343 4.470 0.000 0.000 0.270 440 S C -1.184 173.498 174.600 0.137 0.000 1.166 440 S CA -0.513 57.819 58.200 0.221 0.000 0.815 440 S CB 1.715 65.054 63.200 0.233 0.000 1.139 440 S HN 1.098 nan 8.310 nan 0.000 0.472 441 G N 0.757 109.605 108.800 0.080 0.000 2.638 441 G HA2 0.603 4.563 3.960 0.000 0.000 0.302 441 G HA3 0.603 4.563 3.960 0.000 0.000 0.302 441 G C -1.004 173.918 174.900 0.036 0.000 1.365 441 G CA -0.270 44.869 45.100 0.064 0.000 0.987 441 G HN 0.621 nan 8.290 nan 0.000 0.495 442 S N -0.714 115.024 115.700 0.064 0.000 2.730 442 S HA 0.837 5.307 4.470 0.000 0.000 0.284 442 S C 0.365 174.996 174.600 0.052 0.000 1.153 442 S CA -0.339 57.885 58.200 0.040 0.000 0.995 442 S CB 1.357 64.603 63.200 0.077 0.000 1.058 442 S HN 1.291 nan 8.310 nan 0.000 0.552 443 S N 0.469 116.185 115.700 0.027 0.000 2.569 443 S HA 0.786 5.256 4.470 0.000 0.000 0.280 443 S C -0.723 173.910 174.600 0.054 0.000 1.111 443 S CA -0.921 57.318 58.200 0.064 0.000 0.887 443 S CB 0.881 64.082 63.200 0.002 0.000 1.095 443 S HN 0.716 nan 8.310 nan 0.000 0.476 444 I N -0.602 120.029 120.570 0.101 0.000 3.002 444 I HA 0.927 5.098 4.170 0.000 0.000 0.310 444 I C -0.546 175.568 176.117 -0.005 0.000 1.087 444 I CA -0.963 60.330 61.300 -0.012 0.000 1.017 444 I CB 2.243 40.264 38.000 0.034 0.000 1.226 444 I HN 0.889 nan 8.210 nan 0.000 0.443 445 S N 1.868 117.405 115.700 -0.272 0.000 2.579 445 S HA 0.824 5.294 4.470 0.000 0.000 0.272 445 S C -1.345 172.882 174.600 -0.622 0.000 1.141 445 S CA -0.599 57.512 58.200 -0.149 0.000 0.843 445 S CB 1.855 65.199 63.200 0.239 0.000 1.122 445 S HN 0.576 nan 8.310 nan 0.000 0.468 446 F N -0.412 119.283 119.950 -0.424 0.000 2.613 446 F HA 0.729 5.256 4.527 0.000 0.000 0.310 446 F C -0.105 175.582 175.800 -0.189 0.000 1.085 446 F CA -0.882 56.926 58.000 -0.320 0.000 0.945 446 F CB 1.765 40.492 39.000 -0.456 0.000 1.298 446 F HN 0.823 nan 8.300 nan 0.000 0.455 447 c N 0.950 119.617 118.600 0.112 0.000 2.529 447 c HA 0.656 5.226 4.570 0.000 0.000 0.329 447 c C 1.607 175.675 174.090 -0.036 0.000 1.194 447 c CA -0.134 56.161 56.329 -0.057 0.000 1.779 447 c CB 1.240 43.555 42.510 -0.326 0.000 2.322 447 c HN 1.080 nan 8.230 nan 0.000 0.500 448 G N 1.129 109.769 108.800 -0.266 0.000 2.988 448 G HA2 0.038 3.998 3.960 0.000 0.000 0.204 448 G HA3 0.038 3.998 3.960 0.000 0.000 0.204 448 G C 0.340 174.868 174.900 -0.621 0.000 1.378 448 G CA 1.714 46.405 45.100 -0.682 0.000 0.781 448 G HN 1.399 nan 8.290 nan 0.000 0.738 449 V N -0.444 119.225 119.914 -0.409 0.000 3.322 449 V HA -0.146 3.974 4.120 0.000 0.000 0.477 449 V C 0.596 176.507 176.094 -0.305 0.000 0.682 449 V CA 0.425 62.547 62.300 -0.296 0.000 2.020 449 V CB -0.505 31.191 31.823 -0.212 0.000 2.473 449 V HN 0.777 nan 8.190 nan 0.000 0.500 450 N N 1.115 119.688 118.700 -0.212 0.000 2.325 450 N HA 0.093 4.833 4.740 0.000 0.000 0.182 450 N C 0.897 176.330 175.510 -0.129 0.000 1.088 450 N CA 0.869 53.810 53.050 -0.182 0.000 0.879 450 N CB 0.431 38.832 38.487 -0.144 0.000 0.983 450 N HN 1.005 nan 8.380 nan 0.000 0.471 451 S N -1.177 114.459 115.700 -0.107 0.000 2.566 451 S HA 0.289 4.759 4.470 0.000 0.000 0.277 451 S C 0.044 174.612 174.600 -0.053 0.000 1.150 451 S CA -0.717 57.444 58.200 -0.066 0.000 1.032 451 S CB 0.770 63.943 63.200 -0.045 0.000 1.157 451 S HN -0.028 nan 8.310 nan 0.000 0.507 452 D N 0.665 121.052 120.400 -0.021 0.000 2.312 452 D HA 0.621 5.261 4.640 0.000 0.000 0.248 452 D C 0.009 176.328 176.300 0.032 0.000 1.086 452 D CA 0.202 54.205 54.000 0.004 0.000 0.948 452 D CB 1.622 42.431 40.800 0.015 0.000 1.162 452 D HN 0.796 nan 8.370 nan 0.000 0.446 453 T N -2.290 112.303 114.554 0.066 0.000 2.754 453 T HA 0.708 5.058 4.350 0.000 0.000 0.296 453 T C -0.438 174.360 174.700 0.162 0.000 1.205 453 T CA -0.773 61.402 62.100 0.125 0.000 1.009 453 T CB 1.059 70.010 68.868 0.138 0.000 1.368 453 T HN 0.294 nan 8.240 nan 0.000 0.509 454 V N -2.510 117.550 119.914 0.244 0.000 3.087 454 V HA 0.965 5.085 4.120 0.000 0.000 0.306 454 V C 0.129 176.454 176.094 0.384 0.000 1.187 454 V CA -0.654 61.795 62.300 0.248 0.000 0.999 454 V CB 1.389 33.309 31.823 0.162 0.000 1.049 454 V HN 1.458 nan 8.190 nan 0.000 0.431 455 G N 0.744 109.740 108.800 0.326 0.000 2.420 455 G HA2 0.612 4.572 3.960 0.000 0.000 0.284 455 G HA3 0.612 4.572 3.960 0.000 0.000 0.284 455 G C -1.364 173.764 174.900 0.380 0.000 1.177 455 G CA -0.192 45.140 45.100 0.387 0.000 0.841 455 G HN 1.138 nan 8.290 nan 0.000 0.527 456 W N -0.207 121.123 121.300 0.050 0.000 2.822 456 W HA 0.617 5.277 4.660 0.000 0.000 0.438 456 W C -0.997 175.377 176.519 -0.241 0.000 1.022 456 W CA -0.879 56.289 57.345 -0.295 0.000 1.242 456 W CB 1.109 30.071 29.460 -0.830 0.000 1.445 456 W HN 0.663 nan 8.180 nan 0.000 0.621 457 S N 1.826 117.067 115.700 -0.765 0.000 2.756 457 S HA 0.467 4.937 4.470 0.000 0.000 0.303 457 S C -1.412 172.776 174.600 -0.687 0.000 1.135 457 S CA -0.442 57.469 58.200 -0.482 0.000 1.066 457 S CB 0.092 63.049 63.200 -0.405 0.000 1.008 457 S HN 0.315 nan 8.310 nan 0.000 0.482 458 W N 6.642 127.922 121.300 -0.032 0.000 2.147 458 W HA 0.295 4.955 4.660 0.000 0.000 0.325 458 W C -2.629 173.910 176.519 0.034 0.000 0.855 458 W CA -1.870 55.471 57.345 -0.007 0.000 1.642 458 W CB 0.407 29.967 29.460 0.167 0.000 1.750 458 W HN 0.509 nan 8.180 nan 0.000 0.359 459 P HA 0.066 nan 4.420 nan 0.000 0.279 459 P C 0.774 178.155 177.300 0.136 0.000 1.282 459 P CA -0.004 63.166 63.100 0.117 0.000 0.788 459 P CB 1.431 33.146 31.700 0.024 0.000 1.139 460 D N -0.356 120.135 120.400 0.152 0.000 2.084 460 D HA -0.108 4.532 4.640 0.000 0.000 0.194 460 D C 1.426 177.805 176.300 0.131 0.000 0.990 460 D CA 2.645 56.737 54.000 0.154 0.000 0.826 460 D CB -0.697 40.214 40.800 0.185 0.000 0.971 460 D HN 0.630 nan 8.370 nan 0.000 0.453 461 G N -0.714 108.158 108.800 0.120 0.000 2.217 461 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 461 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 461 G C 0.462 175.443 174.900 0.136 0.000 0.990 461 G CA 0.548 45.709 45.100 0.101 0.000 0.627 461 G HN 0.800 nan 8.290 nan 0.000 0.522 462 A N 0.478 123.409 122.820 0.185 0.000 2.407 462 A HA 0.612 4.932 4.320 0.000 0.000 0.248 462 A C 0.476 178.217 177.584 0.263 0.000 1.082 462 A CA 0.678 52.874 52.037 0.265 0.000 0.785 462 A CB 0.211 19.422 19.000 0.351 0.000 1.020 462 A HN 1.199 nan 8.150 nan 0.000 0.489 463 E N 2.453 122.839 120.200 0.310 0.000 2.113 463 E HA 0.581 4.931 4.350 0.000 0.000 0.273 463 E C -1.041 175.783 176.600 0.373 0.000 0.924 463 E CA -0.598 55.960 56.400 0.263 0.000 0.764 463 E CB 0.819 30.623 29.700 0.172 0.000 1.104 463 E HN 0.513 nan 8.360 nan 0.000 0.406 464 L N 3.109 124.499 121.223 0.277 0.000 2.365 464 L HA 0.586 4.926 4.340 0.000 0.000 0.267 464 L C -1.524 175.463 176.870 0.195 0.000 1.033 464 L CA -2.328 52.672 54.840 0.266 0.000 0.802 464 L CB 0.297 42.398 42.059 0.070 0.000 1.267 464 L HN 0.598 nan 8.230 nan 0.000 0.457 465 P HA 0.282 nan 4.420 nan 0.000 0.275 465 P C -0.950 176.640 177.300 0.482 0.000 1.266 465 P CA -0.312 62.930 63.100 0.237 0.000 0.793 465 P CB 0.671 32.463 31.700 0.152 0.000 1.074 466 F N -0.646 119.474 119.950 0.283 0.000 2.364 466 F HA 0.166 4.693 4.527 0.000 0.000 0.316 466 F C 2.141 178.021 175.800 0.133 0.000 1.133 466 F CA -0.997 57.125 58.000 0.202 0.000 1.051 466 F CB -0.708 38.407 39.000 0.192 0.000 1.342 466 F HN 0.226 nan 8.300 nan 0.000 0.507 467 T N 1.103 115.782 114.554 0.210 0.000 2.918 467 T HA -0.037 4.313 4.350 0.000 0.000 0.271 467 T C 0.791 175.574 174.700 0.139 0.000 1.104 467 T CA 1.058 63.225 62.100 0.111 0.000 1.114 467 T CB -0.623 68.258 68.868 0.023 0.000 0.855 467 T HN 0.384 nan 8.240 nan 0.000 0.518 468 I N 0.000 120.698 120.570 0.214 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.423 61.300 0.205 0.000 1.566 468 I CB 0.000 38.099 38.000 0.166 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494