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 3cye_1_A DATA FIRST_RESID 83 DATA SEQUENCE VILTGNSSLc PISGWAIYSK DNGIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPYRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGMGWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTIMT DGPSNGQASY KILKIEKGKV TKSIELNAPN YHYEEcScYP DATA SEQUENCE DTGKVMcVcR DNWHGSNRPW VSFDXQNLDY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS SNGANGIKGF SFRYDNGVWI GRTKSTSSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XRQDIVAITD WSGYSGSFVL TGLDcMRPcF WVELIRGQPK DATA SEQUENCE EXNTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFSI 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 0.000 176.015 176.094 -0.132 0.000 1.182 83 V CA 0.000 62.224 62.300 -0.127 0.000 1.235 83 V CB 0.000 31.713 31.823 -0.183 0.000 1.184 84 I N 1.930 122.461 120.570 -0.065 0.000 2.428 84 I HA 0.619 4.732 4.170 -0.094 0.000 0.289 84 I C 0.126 176.234 176.117 -0.015 0.000 1.019 84 I CA -0.412 60.865 61.300 -0.038 0.000 1.351 84 I CB 0.970 38.961 38.000 -0.016 0.000 1.412 84 I HN 0.459 nan 8.210 nan 0.000 0.513 85 L N 5.724 126.953 121.223 0.009 0.000 2.462 85 L HA 0.087 4.370 4.340 -0.094 0.000 0.272 85 L C 1.822 178.718 176.870 0.044 0.000 1.166 85 L CA -0.068 54.794 54.840 0.037 0.000 0.880 85 L CB 1.031 43.132 42.059 0.069 0.000 1.142 85 L HN 0.919 nan 8.230 nan 0.000 0.473 86 T N -0.977 113.599 114.554 0.037 0.000 2.777 86 T HA -0.075 4.219 4.350 -0.094 0.000 0.266 86 T C 1.463 176.193 174.700 0.050 0.000 1.040 86 T CA 0.632 62.755 62.100 0.037 0.000 1.141 86 T CB -0.309 68.574 68.868 0.026 0.000 0.868 86 T HN 0.951 nan 8.240 nan 0.000 0.444 87 G N 2.786 111.618 108.800 0.053 0.000 2.203 87 G HA2 -0.340 3.564 3.960 -0.094 0.000 0.263 87 G HA3 -0.340 3.564 3.960 -0.094 0.000 0.263 87 G C 0.628 175.547 174.900 0.032 0.000 1.012 87 G CA 0.686 45.820 45.100 0.056 0.000 0.749 87 G HN 0.856 nan 8.290 nan 0.000 0.512 88 N N 0.170 118.884 118.700 0.023 0.000 2.373 88 N HA 0.087 4.771 4.740 -0.094 0.000 0.181 88 N C 1.139 176.650 175.510 0.002 0.000 1.082 88 N CA 0.920 53.975 53.050 0.009 0.000 0.885 88 N CB -0.308 38.185 38.487 0.010 0.000 0.977 88 N HN 0.831 nan 8.380 nan 0.000 0.462 89 S N -0.424 115.279 115.700 0.005 0.000 2.614 89 S HA 0.493 4.906 4.470 -0.094 0.000 0.265 89 S C 0.161 174.755 174.600 -0.010 0.000 1.303 89 S CA -0.704 57.495 58.200 -0.002 0.000 1.000 89 S CB 1.114 64.313 63.200 -0.002 0.000 0.935 89 S HN 0.143 nan 8.310 nan 0.000 0.551 90 S N 0.664 116.353 115.700 -0.019 0.000 2.690 90 S HA 0.473 4.886 4.470 -0.094 0.000 0.291 90 S C 0.090 174.662 174.600 -0.048 0.000 1.138 90 S CA -0.900 57.280 58.200 -0.034 0.000 1.013 90 S CB 0.374 63.555 63.200 -0.031 0.000 1.053 90 S HN 0.641 nan 8.310 nan 0.000 0.539 91 L N 1.385 122.547 121.223 -0.101 0.000 2.490 91 L HA 0.083 4.367 4.340 -0.094 0.000 0.274 91 L C 0.124 176.995 176.870 0.002 0.000 1.201 91 L CA -0.482 54.276 54.840 -0.137 0.000 0.869 91 L CB -0.200 41.594 42.059 -0.442 0.000 1.123 91 L HN 0.673 nan 8.230 nan 0.000 0.484 92 c N 4.051 122.634 118.600 -0.028 0.000 2.634 92 c HA 0.109 4.623 4.570 -0.094 0.000 0.417 92 c C -1.671 172.432 174.090 0.021 0.000 1.334 92 c CA -0.933 55.378 56.329 -0.030 0.000 1.829 92 c CB -0.664 41.780 42.510 -0.111 0.000 2.665 92 c HN 0.519 nan 8.230 nan 0.000 0.614 93 P HA 0.303 nan 4.420 nan 0.000 0.264 93 P C -0.350 176.795 177.300 -0.258 0.000 1.193 93 P CA 0.530 63.541 63.100 -0.147 0.000 0.763 93 P CB 0.171 31.801 31.700 -0.117 0.000 0.810 94 I N -0.935 119.389 120.570 -0.410 0.000 2.969 94 I HA 0.574 4.688 4.170 -0.094 0.000 0.307 94 I C 0.385 176.248 176.117 -0.423 0.000 1.149 94 I CA -0.799 60.219 61.300 -0.471 0.000 1.008 94 I CB 2.595 40.159 38.000 -0.726 0.000 1.232 94 I HN 0.180 nan 8.210 nan 0.000 0.435 95 S N 1.390 116.876 115.700 -0.356 0.000 2.549 95 S HA 0.704 5.117 4.470 -0.094 0.000 0.225 95 S C 0.573 175.094 174.600 -0.132 0.000 1.039 95 S CA 0.206 58.292 58.200 -0.191 0.000 0.942 95 S CB 0.604 63.728 63.200 -0.126 0.000 0.881 95 S HN 1.359 nan 8.310 nan 0.000 0.503 96 G N -0.171 108.356 108.800 -0.455 0.000 2.428 96 G HA2 0.466 4.370 3.960 -0.094 0.000 0.304 96 G HA3 0.466 4.370 3.960 -0.094 0.000 0.304 96 G C -2.420 171.983 174.900 -0.828 0.000 1.303 96 G CA -1.049 43.763 45.100 -0.481 0.000 0.825 96 G HN 0.240 nan 8.290 nan 0.000 0.484 97 W N 0.449 121.716 121.300 -0.056 0.000 2.538 97 W HA 0.705 5.311 4.660 -0.090 0.000 0.322 97 W C 0.209 176.838 176.519 0.184 0.000 1.028 97 W CA -0.568 56.800 57.345 0.039 0.000 1.228 97 W CB 2.258 31.781 29.460 0.105 0.000 1.356 97 W HN 0.761 nan 8.180 nan 0.000 0.452 98 A N 4.512 127.510 122.820 0.296 0.000 2.301 98 A HA 0.615 4.879 4.320 -0.094 0.000 0.312 98 A C -0.615 177.075 177.584 0.177 0.000 1.182 98 A CA -0.832 51.336 52.037 0.218 0.000 0.826 98 A CB 0.611 19.658 19.000 0.079 0.000 1.134 98 A HN 0.823 nan 8.150 nan 0.000 0.501 99 I N 2.382 122.923 120.570 -0.049 0.000 2.618 99 I HA 0.086 4.199 4.170 -0.094 0.000 0.284 99 I C 0.421 176.342 176.117 -0.326 0.000 1.146 99 I CA 0.300 61.206 61.300 -0.656 0.000 1.425 99 I CB 0.569 37.921 38.000 -1.079 0.000 1.383 99 I HN 0.870 nan 8.210 nan 0.000 0.562 100 Y N 6.552 126.538 120.300 -0.524 0.000 2.464 100 Y HA 0.209 4.702 4.550 -0.095 0.000 0.288 100 Y C 0.815 176.576 175.900 -0.233 0.000 1.133 100 Y CA 0.627 58.574 58.100 -0.254 0.000 1.223 100 Y CB 0.264 38.659 38.460 -0.108 0.000 1.187 100 Y HN 0.666 nan 8.280 nan 0.000 0.539 101 S N -0.134 115.372 115.700 -0.323 0.000 2.596 101 S HA 0.555 4.969 4.470 -0.094 0.000 0.270 101 S C -1.427 173.011 174.600 -0.269 0.000 1.155 101 S CA -1.012 56.997 58.200 -0.319 0.000 0.827 101 S CB 2.783 65.821 63.200 -0.269 0.000 1.130 101 S HN 0.169 nan 8.310 nan 0.000 0.467 102 K N 0.565 120.856 120.400 -0.183 0.000 2.588 102 K HA 0.326 4.590 4.320 -0.094 0.000 0.250 102 K C -1.020 175.540 176.600 -0.067 0.000 0.972 102 K CA -0.391 55.838 56.287 -0.097 0.000 0.821 102 K CB 1.306 33.775 32.500 -0.053 0.000 1.249 102 K HN 0.754 nan 8.250 nan 0.000 0.442 103 D N 2.582 122.952 120.400 -0.051 0.000 2.346 103 D HA -0.034 4.550 4.640 -0.094 0.000 0.206 103 D C -0.149 176.128 176.300 -0.038 0.000 1.001 103 D CA 0.131 54.092 54.000 -0.064 0.000 0.871 103 D CB 0.067 40.809 40.800 -0.097 0.000 0.943 103 D HN 0.620 nan 8.370 nan 0.000 0.518 104 N N 0.304 119.004 118.700 -0.001 0.000 2.708 104 N HA -0.146 4.538 4.740 -0.094 0.000 0.249 104 N C 1.224 176.735 175.510 0.003 0.000 1.097 104 N CA 0.807 53.870 53.050 0.022 0.000 0.710 104 N CB -1.413 37.087 38.487 0.022 0.000 1.032 104 N HN 0.535 nan 8.380 nan 0.000 0.551 105 G N 0.390 109.177 108.800 -0.021 0.000 2.446 105 G HA2 -0.193 3.710 3.960 -0.094 0.000 0.217 105 G HA3 -0.193 3.710 3.960 -0.094 0.000 0.217 105 G C 1.623 176.505 174.900 -0.029 0.000 1.168 105 G CA 1.072 46.136 45.100 -0.061 0.000 0.771 105 G HN 0.505 nan 8.290 nan 0.000 0.551 106 I N -0.108 120.484 120.570 0.037 0.000 2.286 106 I HA -0.078 4.036 4.170 -0.094 0.000 0.245 106 I C 3.029 179.277 176.117 0.218 0.000 1.104 106 I CA 0.706 62.084 61.300 0.130 0.000 1.397 106 I CB -0.246 37.863 38.000 0.181 0.000 1.072 106 I HN 0.066 nan 8.210 nan 0.000 0.417 107 R N 0.912 121.506 120.500 0.156 0.000 2.096 107 R HA -0.174 4.109 4.340 -0.094 0.000 0.240 107 R C 2.316 178.611 176.300 -0.009 0.000 1.139 107 R CA 1.642 57.803 56.100 0.102 0.000 0.952 107 R CB -0.475 29.872 30.300 0.078 0.000 0.854 107 R HN 0.324 nan 8.270 nan 0.000 0.436 108 I N -0.229 120.326 120.570 -0.025 0.000 2.286 108 I HA -0.168 3.946 4.170 -0.094 0.000 0.248 108 I C 2.358 178.402 176.117 -0.122 0.000 1.115 108 I CA 1.447 62.704 61.300 -0.071 0.000 1.392 108 I CB -0.449 37.511 38.000 -0.066 0.000 1.065 108 I HN 0.327 nan 8.210 nan 0.000 0.418 109 G N -0.734 107.998 108.800 -0.114 0.000 2.679 109 G HA2 -0.194 3.710 3.960 -0.094 0.000 0.212 109 G HA3 -0.194 3.710 3.960 -0.094 0.000 0.212 109 G C 1.660 176.386 174.900 -0.289 0.000 1.137 109 G CA 0.759 45.767 45.100 -0.154 0.000 0.787 109 G HN 0.367 nan 8.290 nan 0.000 0.534 110 S N -0.192 115.211 115.700 -0.496 0.000 2.419 110 S HA -0.085 4.329 4.470 -0.094 0.000 0.233 110 S C 2.111 176.402 174.600 -0.515 0.000 1.016 110 S CA 2.103 59.686 58.200 -1.029 0.000 0.974 110 S CB -0.018 62.630 63.200 -0.921 0.000 0.786 110 S HN 0.443 nan 8.310 nan 0.000 0.492 111 K N -0.104 120.117 120.400 -0.299 0.000 2.412 111 K HA 0.358 4.622 4.320 -0.094 0.000 0.201 111 K C 0.957 177.476 176.600 -0.136 0.000 1.275 111 K CA 0.756 56.931 56.287 -0.186 0.000 0.910 111 K CB -0.484 31.932 32.500 -0.140 0.000 1.346 111 K HN 0.240 nan 8.250 nan 0.000 0.490 112 G N 0.299 109.021 108.800 -0.130 0.000 2.621 112 G HA2 0.161 4.065 3.960 -0.094 0.000 0.271 112 G HA3 0.161 4.065 3.960 -0.094 0.000 0.271 112 G C -0.979 173.841 174.900 -0.133 0.000 1.236 112 G CA -0.445 44.596 45.100 -0.100 0.000 0.958 112 G HN 0.250 nan 8.290 nan 0.000 0.512 113 D N 0.245 120.562 120.400 -0.138 0.000 2.456 113 D HA 0.389 4.973 4.640 -0.094 0.000 0.219 113 D C -0.409 175.644 176.300 -0.412 0.000 1.126 113 D CA 0.145 53.992 54.000 -0.255 0.000 0.890 113 D CB 1.336 41.990 40.800 -0.242 0.000 1.025 113 D HN 0.004 nan 8.370 nan 0.000 0.511 114 V N 3.097 122.796 119.914 -0.359 0.000 2.588 114 V HA 0.310 4.374 4.120 -0.094 0.000 0.304 114 V C 0.003 175.906 176.094 -0.318 0.000 1.042 114 V CA -0.965 61.123 62.300 -0.354 0.000 0.877 114 V CB 1.445 33.130 31.823 -0.230 0.000 0.996 114 V HN 0.242 nan 8.190 nan 0.000 0.425 115 F N 2.839 122.655 119.950 -0.223 0.000 2.563 115 F HA 0.151 4.620 4.527 -0.096 0.000 0.363 115 F C 0.762 176.443 175.800 -0.198 0.000 1.123 115 F CA 0.133 58.031 58.000 -0.169 0.000 1.307 115 F CB 0.475 39.411 39.000 -0.106 0.000 1.115 115 F HN 0.177 nan 8.300 nan 0.000 0.592 116 V N 5.602 125.562 119.914 0.075 0.000 2.485 116 V HA 0.156 4.220 4.120 -0.094 0.000 0.287 116 V C 0.194 176.320 176.094 0.055 0.000 1.022 116 V CA 0.055 62.349 62.300 -0.010 0.000 1.067 116 V CB -0.090 31.734 31.823 0.002 0.000 0.967 116 V HN 0.577 nan 8.190 nan 0.000 0.479 117 I N 3.914 124.488 120.570 0.007 0.000 3.145 117 I HA 0.905 5.019 4.170 -0.094 0.000 0.313 117 I C -0.487 175.659 176.117 0.049 0.000 1.122 117 I CA -0.825 60.492 61.300 0.030 0.000 0.987 117 I CB 2.240 40.169 38.000 -0.119 0.000 1.236 117 I HN 0.296 nan 8.210 nan 0.000 0.453 118 R N 1.440 121.991 120.500 0.084 0.000 2.799 118 R HA 0.387 4.670 4.340 -0.094 0.000 0.270 118 R C -1.079 175.288 176.300 0.112 0.000 1.010 118 R CA -0.342 55.797 56.100 0.066 0.000 0.916 118 R CB 1.466 31.788 30.300 0.037 0.000 1.228 118 R HN 0.968 nan 8.270 nan 0.000 0.469 119 E N -0.163 120.113 120.200 0.126 0.000 2.222 119 E HA -0.124 4.170 4.350 -0.094 0.000 0.189 119 E C -2.060 174.546 176.600 0.010 0.000 1.415 119 E CA 0.051 56.575 56.400 0.207 0.000 0.689 119 E CB -1.282 28.652 29.700 0.390 0.000 1.107 119 E HN 0.229 nan 8.360 nan 0.000 0.350 120 P HA 0.065 nan 4.420 nan 0.000 0.237 120 P C -0.311 176.525 177.300 -0.775 0.000 1.788 120 P CA -0.135 62.783 63.100 -0.304 0.000 1.061 120 P CB -1.016 30.569 31.700 -0.191 0.000 1.967 121 F N 1.149 120.568 119.950 -0.886 0.000 2.399 121 F HA 0.523 4.992 4.527 -0.096 0.000 0.342 121 F C -0.051 175.417 175.800 -0.552 0.000 1.106 121 F CA -1.463 55.773 58.000 -1.274 0.000 1.196 121 F CB 0.335 39.011 39.000 -0.539 0.000 1.163 121 F HN -0.076 nan 8.300 nan 0.000 0.547 122 I N 2.817 123.169 120.570 -0.363 0.000 2.488 122 I HA 0.454 4.568 4.170 -0.094 0.000 0.299 122 I C 0.078 176.217 176.117 0.038 0.000 0.984 122 I CA -0.486 60.623 61.300 -0.318 0.000 1.250 122 I CB 1.724 39.170 38.000 -0.923 0.000 1.389 122 I HN 0.810 nan 8.210 nan 0.000 0.488 123 S N 3.843 119.662 115.700 0.199 0.000 2.556 123 S HA 0.662 5.076 4.470 -0.094 0.000 0.271 123 S C -1.354 173.572 174.600 0.543 0.000 1.135 123 S CA -0.472 57.999 58.200 0.451 0.000 0.858 123 S CB 1.316 64.882 63.200 0.610 0.000 1.114 123 S HN 0.684 nan 8.310 nan 0.000 0.468 124 c N 2.417 121.301 118.600 0.474 0.000 2.707 124 c HA 0.902 5.416 4.570 -0.094 0.000 0.313 124 c C 0.857 174.977 174.090 0.051 0.000 1.209 124 c CA -0.672 55.847 56.329 0.316 0.000 1.635 124 c CB 1.168 43.826 42.510 0.248 0.000 2.206 124 c HN 0.995 nan 8.230 nan 0.000 0.485 125 S N 0.665 116.254 115.700 -0.186 0.000 2.623 125 S HA 0.327 4.741 4.470 -0.094 0.000 0.287 125 S C 0.928 175.395 174.600 -0.221 0.000 1.123 125 S CA -0.135 57.697 58.200 -0.612 0.000 1.016 125 S CB -0.022 62.376 63.200 -1.337 0.000 1.233 125 S HN 0.925 nan 8.310 nan 0.000 0.512 126 H N -0.032 118.859 119.070 -0.300 0.000 2.556 126 H HA 0.344 4.843 4.556 -0.094 0.000 0.268 126 H C 1.010 176.289 175.328 -0.081 0.000 0.996 126 H CA 0.409 56.390 56.048 -0.111 0.000 1.157 126 H CB -0.467 29.262 29.762 -0.054 0.000 1.355 126 H HN 0.465 nan 8.280 nan 0.000 0.597 127 L N -0.162 120.758 121.223 -0.505 0.000 2.854 127 L HA 0.246 4.530 4.340 -0.094 0.000 0.249 127 L C 0.034 176.813 176.870 -0.152 0.000 1.091 127 L CA 0.135 54.757 54.840 -0.364 0.000 0.935 127 L CB 0.682 42.450 42.059 -0.485 0.000 1.367 127 L HN 0.255 nan 8.230 nan 0.000 0.524 128 E N -1.577 118.565 120.200 -0.097 0.000 2.422 128 E HA 0.390 4.684 4.350 -0.094 0.000 0.280 128 E C -1.704 174.958 176.600 0.102 0.000 1.091 128 E CA -0.943 55.466 56.400 0.014 0.000 0.849 128 E CB 1.553 31.262 29.700 0.015 0.000 1.353 128 E HN -0.150 nan 8.360 nan 0.000 0.449 129 c N 0.615 119.291 118.600 0.126 0.000 2.507 129 c HA 0.735 5.249 4.570 -0.094 0.000 0.319 129 c C -0.510 173.620 174.090 0.068 0.000 1.208 129 c CA -0.547 55.880 56.329 0.164 0.000 1.619 129 c CB 0.868 43.496 42.510 0.197 0.000 2.230 129 c HN 0.592 nan 8.230 nan 0.000 0.492 130 R N 0.783 121.307 120.500 0.040 0.000 2.807 130 R HA 0.628 4.912 4.340 -0.094 0.000 0.276 130 R C -0.983 175.147 176.300 -0.284 0.000 0.979 130 R CA -0.495 55.477 56.100 -0.213 0.000 0.928 130 R CB 1.724 31.718 30.300 -0.510 0.000 1.191 130 R HN 0.619 nan 8.270 nan 0.000 0.471 131 T N 2.673 117.009 114.554 -0.364 0.000 2.743 131 T HA 0.361 4.655 4.350 -0.094 0.000 0.293 131 T C -0.581 173.792 174.700 -0.543 0.000 0.945 131 T CA -0.090 61.795 62.100 -0.359 0.000 1.030 131 T CB 0.051 68.778 68.868 -0.234 0.000 0.912 131 T HN 0.162 nan 8.240 nan 0.000 0.483 132 F N 3.911 123.422 119.950 -0.733 0.000 2.399 132 F HA 0.738 5.207 4.527 -0.096 0.000 0.328 132 F C 0.092 175.480 175.800 -0.687 0.000 1.084 132 F CA -1.042 56.383 58.000 -0.959 0.000 1.053 132 F CB 0.999 39.005 39.000 -1.657 0.000 1.209 132 F HN 0.575 nan 8.300 nan 0.000 0.502 133 F N -0.522 119.193 119.950 -0.390 0.000 2.719 133 F HA 0.675 5.146 4.527 -0.094 0.000 0.309 133 F C -2.326 173.382 175.800 -0.152 0.000 1.138 133 F CA -1.619 56.235 58.000 -0.243 0.000 0.943 133 F CB 0.935 39.793 39.000 -0.236 0.000 1.304 133 F HN 0.179 nan 8.300 nan 0.000 0.445 134 L N 2.001 123.298 121.223 0.124 0.000 2.295 134 L HA 0.688 4.972 4.340 -0.094 0.000 0.285 134 L C -0.119 176.827 176.870 0.126 0.000 1.035 134 L CA -0.620 54.252 54.840 0.053 0.000 0.806 134 L CB 1.864 43.991 42.059 0.114 0.000 1.214 134 L HN 0.931 nan 8.230 nan 0.000 0.426 135 T N 0.671 115.232 114.554 0.013 0.000 2.908 135 T HA 0.211 4.505 4.350 -0.094 0.000 0.290 135 T C 0.289 175.013 174.700 0.041 0.000 1.034 135 T CA -0.468 61.636 62.100 0.007 0.000 1.010 135 T CB 1.639 70.370 68.868 -0.229 0.000 1.068 135 T HN 0.560 nan 8.240 nan 0.000 0.481 136 Q N 1.627 121.488 119.800 0.101 0.000 2.282 136 Q HA 0.177 4.460 4.340 -0.094 0.000 0.205 136 Q C 1.148 177.241 176.000 0.156 0.000 0.915 136 Q CA 0.502 56.403 55.803 0.164 0.000 0.949 136 Q CB 0.171 29.018 28.738 0.182 0.000 1.035 136 Q HN 1.150 nan 8.270 nan 0.000 0.484 137 G N 1.106 109.964 108.800 0.097 0.000 2.338 137 G HA2 -0.173 3.731 3.960 -0.094 0.000 0.296 137 G HA3 -0.173 3.731 3.960 -0.094 0.000 0.296 137 G C -0.083 174.902 174.900 0.142 0.000 1.040 137 G CA 0.437 45.611 45.100 0.123 0.000 1.004 137 G HN 0.545 nan 8.290 nan 0.000 0.509 138 A N -0.442 122.506 122.820 0.214 0.000 2.587 138 A HA 0.894 5.158 4.320 -0.094 0.000 0.293 138 A C -0.406 177.270 177.584 0.154 0.000 1.087 138 A CA -0.786 51.338 52.037 0.145 0.000 0.692 138 A CB 1.397 20.479 19.000 0.138 0.000 1.291 138 A HN 0.812 nan 8.150 nan 0.000 0.407 139 L N 0.983 122.224 121.223 0.030 0.000 2.322 139 L HA 0.516 4.800 4.340 -0.094 0.000 0.269 139 L C -0.377 176.422 176.870 -0.117 0.000 1.012 139 L CA -0.863 53.928 54.840 -0.082 0.000 0.815 139 L CB 1.559 43.517 42.059 -0.169 0.000 1.295 139 L HN 0.669 nan 8.230 nan 0.000 0.438 140 L N 1.972 123.069 121.223 -0.209 0.000 2.483 140 L HA 0.060 4.344 4.340 -0.094 0.000 0.275 140 L C 0.766 177.559 176.870 -0.129 0.000 1.220 140 L CA 0.157 54.810 54.840 -0.311 0.000 0.833 140 L CB -0.077 41.788 42.059 -0.323 0.000 1.102 140 L HN 0.715 nan 8.230 nan 0.000 0.490 141 N N 1.241 119.924 118.700 -0.028 0.000 2.754 141 N HA -0.198 4.486 4.740 -0.094 0.000 0.248 141 N C -0.959 174.585 175.510 0.056 0.000 1.093 141 N CA 0.998 54.107 53.050 0.099 0.000 0.699 141 N CB -0.759 37.761 38.487 0.056 0.000 1.016 141 N HN 0.796 nan 8.380 nan 0.000 0.552 142 D N -1.055 119.380 120.400 0.057 0.000 2.661 142 D HA 0.271 4.855 4.640 -0.094 0.000 0.228 142 D C 1.107 177.458 176.300 0.085 0.000 1.210 142 D CA -0.560 53.484 54.000 0.074 0.000 0.826 142 D CB 0.943 41.792 40.800 0.082 0.000 1.542 142 D HN 0.107 nan 8.370 nan 0.000 0.447 143 K N 0.886 121.308 120.400 0.038 0.000 2.209 143 K HA -0.178 4.085 4.320 -0.094 0.000 0.204 143 K C 0.692 177.229 176.600 -0.104 0.000 1.048 143 K CA 1.330 57.584 56.287 -0.056 0.000 0.940 143 K CB -0.276 32.131 32.500 -0.154 0.000 0.729 143 K HN 0.461 nan 8.250 nan 0.000 0.451 144 H N 1.058 120.141 119.070 0.022 0.000 2.559 144 H HA 0.011 4.511 4.556 -0.094 0.000 0.273 144 H C 1.979 177.331 175.328 0.042 0.000 1.000 144 H CA 1.210 57.264 56.048 0.010 0.000 1.195 144 H CB 0.223 29.970 29.762 -0.025 0.000 1.368 144 H HN 0.494 nan 8.280 nan 0.000 0.592 145 S N -0.205 115.584 115.700 0.148 0.000 2.561 145 S HA -0.098 4.315 4.470 -0.094 0.000 0.225 145 S C 1.085 175.798 174.600 0.188 0.000 0.977 145 S CA -0.287 58.005 58.200 0.154 0.000 0.926 145 S CB -0.276 62.988 63.200 0.106 0.000 0.769 145 S HN 0.271 nan 8.310 nan 0.000 0.533 146 N N 2.683 121.463 118.700 0.134 0.000 2.236 146 N HA 0.011 4.694 4.740 -0.094 0.000 0.274 146 N C 0.836 176.408 175.510 0.103 0.000 1.339 146 N CA 0.708 53.818 53.050 0.101 0.000 0.845 146 N CB 0.412 38.925 38.487 0.044 0.000 1.091 146 N HN 0.429 nan 8.380 nan 0.000 0.489 147 G N 1.696 110.553 108.800 0.095 0.000 3.181 147 G HA2 -0.112 3.792 3.960 -0.094 0.000 0.219 147 G HA3 -0.112 3.792 3.960 -0.094 0.000 0.219 147 G C 1.286 176.213 174.900 0.046 0.000 1.182 147 G CA 0.634 45.783 45.100 0.081 0.000 0.791 147 G HN 0.683 nan 8.290 nan 0.000 0.537 148 T N -1.362 113.215 114.554 0.039 0.000 3.055 148 T HA 0.069 4.363 4.350 -0.094 0.000 0.265 148 T C 1.141 175.863 174.700 0.036 0.000 1.111 148 T CA -0.020 62.094 62.100 0.024 0.000 1.118 148 T CB -0.236 68.641 68.868 0.016 0.000 0.909 148 T HN -0.050 nan 8.240 nan 0.000 0.501 149 V N 2.152 122.105 119.914 0.065 0.000 2.814 149 V HA 0.048 4.111 4.120 -0.094 0.000 0.307 149 V C 0.863 176.986 176.094 0.048 0.000 1.089 149 V CA -0.372 61.981 62.300 0.087 0.000 1.212 149 V CB -0.200 31.713 31.823 0.150 0.000 0.912 149 V HN 0.442 nan 8.190 nan 0.000 0.497 150 K N 2.818 123.231 120.400 0.020 0.000 2.469 150 K HA -0.004 4.260 4.320 -0.094 0.000 0.274 150 K C 0.793 177.375 176.600 -0.030 0.000 0.983 150 K CA -0.270 55.997 56.287 -0.033 0.000 0.974 150 K CB 0.281 32.731 32.500 -0.082 0.000 0.913 150 K HN 0.650 nan 8.250 nan 0.000 0.493 151 D N 1.863 122.228 120.400 -0.059 0.000 2.104 151 D HA -0.138 4.445 4.640 -0.094 0.000 0.194 151 D C 0.244 176.485 176.300 -0.098 0.000 0.994 151 D CA 1.485 55.459 54.000 -0.044 0.000 0.830 151 D CB 0.144 40.911 40.800 -0.055 0.000 0.959 151 D HN 0.352 nan 8.370 nan 0.000 0.452 152 R N 0.992 121.302 120.500 -0.317 0.000 3.235 152 R HA 0.238 4.522 4.340 -0.094 0.000 0.232 152 R C -0.030 176.074 176.300 -0.327 0.000 1.475 152 R CA -0.183 55.503 56.100 -0.690 0.000 1.405 152 R CB 0.367 29.837 30.300 -1.384 0.000 1.266 152 R HN 0.043 nan 8.270 nan 0.000 0.650 153 S N 0.309 115.977 115.700 -0.053 0.000 2.638 153 S HA 0.445 4.858 4.470 -0.094 0.000 0.298 153 S C -1.731 172.842 174.600 -0.046 0.000 1.111 153 S CA -1.491 56.658 58.200 -0.085 0.000 1.027 153 S CB 1.911 65.075 63.200 -0.060 0.000 1.064 153 S HN 0.168 nan 8.310 nan 0.000 0.525 154 P HA 0.024 nan 4.420 nan 0.000 0.237 154 P C 0.209 177.395 177.300 -0.191 0.000 1.178 154 P CA 0.672 63.637 63.100 -0.226 0.000 0.766 154 P CB -0.269 31.253 31.700 -0.296 0.000 0.876 155 Y N -0.376 119.993 120.300 0.114 0.000 2.517 155 Y HA 0.183 4.676 4.550 -0.096 0.000 0.281 155 Y C 1.531 177.486 175.900 0.093 0.000 1.125 155 Y CA -0.586 57.568 58.100 0.090 0.000 1.283 155 Y CB -0.732 37.777 38.460 0.082 0.000 1.042 155 Y HN -0.182 nan 8.280 nan 0.000 0.547 156 R N 1.459 122.084 120.500 0.208 0.000 2.442 156 R HA 0.266 4.549 4.340 -0.094 0.000 0.291 156 R C 0.022 176.387 176.300 0.108 0.000 1.069 156 R CA 0.383 56.584 56.100 0.170 0.000 1.022 156 R CB 0.379 30.807 30.300 0.214 0.000 0.976 156 R HN 0.181 nan 8.270 nan 0.000 0.443 157 T N 0.306 114.883 114.554 0.039 0.000 2.900 157 T HA 0.366 4.660 4.350 -0.094 0.000 0.295 157 T C -0.717 173.869 174.700 -0.191 0.000 1.044 157 T CA -0.990 61.092 62.100 -0.031 0.000 0.995 157 T CB 1.524 70.443 68.868 0.086 0.000 1.072 157 T HN 0.291 nan 8.240 nan 0.000 0.473 158 L N 2.937 123.981 121.223 -0.298 0.000 2.265 158 L HA 0.684 4.968 4.340 -0.094 0.000 0.288 158 L C -0.586 175.907 176.870 -0.628 0.000 1.058 158 L CA -0.187 54.419 54.840 -0.390 0.000 0.809 158 L CB 0.191 42.088 42.059 -0.270 0.000 1.179 158 L HN 0.803 nan 8.230 nan 0.000 0.429 159 M N 3.191 122.264 119.600 -0.879 0.000 2.755 159 M HA 0.658 5.081 4.480 -0.094 0.000 0.298 159 M C -0.491 175.074 176.300 -1.224 0.000 1.251 159 M CA -0.718 53.978 55.300 -1.007 0.000 0.817 159 M CB 2.497 34.493 32.600 -1.006 0.000 1.760 159 M HN 0.672 nan 8.290 nan 0.000 0.473 160 S N 0.002 115.145 115.700 -0.928 0.000 2.588 160 S HA 0.886 5.300 4.470 -0.094 0.000 0.275 160 S C -0.910 173.437 174.600 -0.420 0.000 1.130 160 S CA -0.853 56.799 58.200 -0.913 0.000 0.855 160 S CB 1.767 64.041 63.200 -1.543 0.000 1.116 160 S HN 1.083 nan 8.310 nan 0.000 0.472 161 C N -1.329 117.804 119.300 -0.278 0.000 3.291 161 C HA 0.889 5.293 4.460 -0.094 0.000 0.316 161 C C -3.221 171.645 174.990 -0.206 0.000 1.391 161 C CA -2.074 56.858 59.018 -0.142 0.000 1.394 161 C CB 0.548 28.302 27.740 0.024 0.000 1.744 161 C HN 0.674 nan 8.230 nan 0.000 0.461 162 P HA 0.218 nan 4.420 nan 0.000 0.269 162 P C -0.298 176.917 177.300 -0.141 0.000 1.209 162 P CA -0.008 63.009 63.100 -0.138 0.000 0.776 162 P CB 0.388 32.029 31.700 -0.099 0.000 0.876 163 V N 2.856 122.688 119.914 -0.137 0.000 2.599 163 V HA 0.238 4.302 4.120 -0.094 0.000 0.300 163 V C 1.627 177.624 176.094 -0.162 0.000 1.034 163 V CA 2.116 64.327 62.300 -0.149 0.000 1.115 163 V CB -0.426 31.323 31.823 -0.123 0.000 0.934 163 V HN 1.038 nan 8.190 nan 0.000 0.485 164 G N 3.867 112.572 108.800 -0.157 0.000 2.175 164 G HA2 -0.185 3.718 3.960 -0.094 0.000 0.244 164 G HA3 -0.185 3.718 3.960 -0.094 0.000 0.244 164 G C 0.006 174.833 174.900 -0.121 0.000 0.982 164 G CA 0.100 45.111 45.100 -0.149 0.000 0.641 164 G HN 0.663 nan 8.290 nan 0.000 0.527 165 E N 0.545 120.673 120.200 -0.120 0.000 2.204 165 E HA 0.622 4.915 4.350 -0.094 0.000 0.276 165 E C 0.654 177.179 176.600 -0.125 0.000 0.974 165 E CA -0.233 56.104 56.400 -0.106 0.000 0.815 165 E CB 1.539 31.184 29.700 -0.092 0.000 1.119 165 E HN 0.637 nan 8.360 nan 0.000 0.393 166 A N 4.326 127.076 122.820 -0.116 0.000 2.540 166 A HA 0.134 4.398 4.320 -0.094 0.000 0.239 166 A C -2.031 175.445 177.584 -0.181 0.000 1.061 166 A CA -0.921 51.028 52.037 -0.147 0.000 0.758 166 A CB -0.353 18.572 19.000 -0.126 0.000 0.991 166 A HN 0.337 nan 8.150 nan 0.000 0.502 167 P HA 0.152 nan 4.420 nan 0.000 0.277 167 P C -0.107 177.110 177.300 -0.139 0.000 1.354 167 P CA 0.128 63.052 63.100 -0.294 0.000 0.891 167 P CB 0.618 31.795 31.700 -0.872 0.000 1.058 168 S N 3.200 118.816 115.700 -0.140 0.000 4.302 168 S HA 0.244 4.657 4.470 -0.094 0.000 0.218 168 S C 0.470 174.780 174.600 -0.482 0.000 1.068 168 S CA -0.401 57.515 58.200 -0.473 0.000 1.744 168 S CB -0.507 62.423 63.200 -0.451 0.000 0.931 168 S HN 0.259 nan 8.310 nan 0.000 0.734 169 Y N 2.749 122.996 120.300 -0.088 0.000 4.758 169 Y HA -0.270 4.224 4.550 -0.092 0.000 0.235 169 Y C 1.268 177.151 175.900 -0.029 0.000 0.956 169 Y CA 1.342 59.410 58.100 -0.054 0.000 2.043 169 Y CB -2.210 36.205 38.460 -0.076 0.000 1.508 169 Y HN 0.856 nan 8.280 nan 0.000 0.525 170 N N -1.806 116.935 118.700 0.068 0.000 2.160 170 N HA 0.152 4.836 4.740 -0.094 0.000 0.226 170 N C -0.553 174.981 175.510 0.040 0.000 1.256 170 N CA 0.359 53.435 53.050 0.043 0.000 0.890 170 N CB 0.379 38.872 38.487 0.010 0.000 1.116 170 N HN 0.091 nan 8.380 nan 0.000 0.517 171 S N 0.661 116.419 115.700 0.098 0.000 2.451 171 S HA 0.387 4.801 4.470 -0.094 0.000 0.301 171 S C -0.352 174.275 174.600 0.044 0.000 1.116 171 S CA -0.762 57.508 58.200 0.117 0.000 1.093 171 S CB 2.214 65.636 63.200 0.369 0.000 1.017 171 S HN 0.306 nan 8.310 nan 0.000 0.482 172 R N 1.747 122.199 120.500 -0.080 0.000 2.410 172 R HA 0.373 4.657 4.340 -0.094 0.000 0.288 172 R C -0.841 175.386 176.300 -0.121 0.000 1.051 172 R CA -0.518 55.527 56.100 -0.092 0.000 1.021 172 R CB 0.453 30.640 30.300 -0.188 0.000 1.032 172 R HN 0.585 nan 8.270 nan 0.000 0.481 173 F N 3.585 123.447 119.950 -0.147 0.000 2.412 173 F HA 0.172 4.642 4.527 -0.095 0.000 0.348 173 F C 0.453 176.158 175.800 -0.157 0.000 1.102 173 F CA 0.108 58.011 58.000 -0.161 0.000 1.196 173 F CB 1.129 40.071 39.000 -0.096 0.000 1.144 173 F HN 0.663 nan 8.300 nan 0.000 0.541 174 E N 2.365 121.863 120.200 -1.170 0.000 2.280 174 E HA 0.177 4.471 4.350 -0.094 0.000 0.197 174 E C -0.184 175.828 176.600 -0.980 0.000 0.913 174 E CA 0.243 56.168 56.400 -0.791 0.000 0.995 174 E CB 0.595 30.032 29.700 -0.439 0.000 0.991 174 E HN 0.490 nan 8.360 nan 0.000 0.484 175 S N -0.269 114.707 115.700 -1.206 0.000 2.567 175 S HA 0.366 4.780 4.470 -0.094 0.000 0.270 175 S C -1.264 173.151 174.600 -0.309 0.000 1.152 175 S CA -0.619 57.254 58.200 -0.545 0.000 0.835 175 S CB 1.761 64.809 63.200 -0.253 0.000 1.115 175 S HN -0.064 nan 8.310 nan 0.000 0.459 176 V N 2.260 122.208 119.914 0.056 0.000 2.488 176 V HA 0.776 4.840 4.120 -0.094 0.000 0.277 176 V C 0.311 176.358 176.094 -0.079 0.000 1.046 176 V CA 0.236 62.582 62.300 0.077 0.000 0.986 176 V CB 0.361 32.257 31.823 0.120 0.000 0.989 176 V HN 1.017 nan 8.190 nan 0.000 0.475 177 A N 5.363 128.130 122.820 -0.088 0.000 2.565 177 A HA 0.565 4.828 4.320 -0.094 0.000 0.298 177 A C -0.353 177.205 177.584 -0.043 0.000 1.062 177 A CA -0.712 51.214 52.037 -0.185 0.000 0.723 177 A CB 1.014 19.921 19.000 -0.155 0.000 1.282 177 A HN 1.019 nan 8.150 nan 0.000 0.400 178 W N 1.428 122.739 121.300 0.018 0.000 3.008 178 W HA 0.540 5.146 4.660 -0.091 0.000 0.355 178 W C -0.005 176.545 176.519 0.053 0.000 1.095 178 W CA 0.313 57.677 57.345 0.031 0.000 1.738 178 W CB 0.185 29.657 29.460 0.020 0.000 1.091 178 W HN 0.850 nan 8.180 nan 0.000 0.574 179 S N 0.870 116.648 115.700 0.130 0.000 2.533 179 S HA 0.731 5.145 4.470 -0.094 0.000 0.271 179 S C -1.169 173.439 174.600 0.013 0.000 1.143 179 S CA -0.065 58.236 58.200 0.168 0.000 0.891 179 S CB 1.492 64.834 63.200 0.237 0.000 1.105 179 S HN 0.381 nan 8.310 nan 0.000 0.468 180 A N 1.940 124.800 122.820 0.068 0.000 2.610 180 A HA 0.925 5.189 4.320 -0.094 0.000 0.291 180 A C -0.696 176.880 177.584 -0.013 0.000 1.086 180 A CA -0.462 51.596 52.037 0.036 0.000 0.677 180 A CB 1.436 20.492 19.000 0.094 0.000 1.278 180 A HN 1.256 nan 8.150 nan 0.000 0.414 181 S N -1.106 114.573 115.700 -0.036 0.000 2.596 181 S HA 0.911 5.325 4.470 -0.094 0.000 0.270 181 S C -1.133 173.440 174.600 -0.045 0.000 1.155 181 S CA 0.273 58.383 58.200 -0.151 0.000 0.827 181 S CB 1.699 64.827 63.200 -0.120 0.000 1.130 181 S HN 2.535 nan 8.310 nan 0.000 0.467 182 A N 0.791 123.572 122.820 -0.065 0.000 2.604 182 A HA 0.861 5.125 4.320 -0.094 0.000 0.295 182 A C -0.710 176.932 177.584 0.097 0.000 1.067 182 A CA -0.268 51.709 52.037 -0.099 0.000 0.683 182 A CB 0.531 19.090 19.000 -0.736 0.000 1.281 182 A HN 2.160 nan 8.150 nan 0.000 0.407 183 c N -0.093 118.673 118.600 0.276 0.000 3.292 183 c HA 0.825 5.339 4.570 -0.094 0.000 0.338 183 c C -1.024 173.233 174.090 0.278 0.000 1.323 183 c CA -0.715 55.828 56.329 0.357 0.000 1.232 183 c CB 0.985 43.635 42.510 0.234 0.000 1.517 183 c HN 1.166 nan 8.230 nan 0.000 0.470 184 H N 1.306 120.306 119.070 -0.117 0.000 2.495 184 H HA 0.408 4.908 4.556 -0.094 0.000 0.348 184 H C -0.342 174.897 175.328 -0.149 0.000 1.113 184 H CA 0.320 56.114 56.048 -0.424 0.000 1.195 184 H CB 2.199 31.324 29.762 -1.062 0.000 1.521 184 H HN 0.965 nan 8.280 nan 0.000 0.509 185 D N 2.190 122.485 120.400 -0.175 0.000 2.349 185 D HA 0.120 4.704 4.640 -0.094 0.000 0.214 185 D C 1.379 177.684 176.300 0.010 0.000 1.063 185 D CA 0.661 54.651 54.000 -0.017 0.000 0.847 185 D CB 0.513 41.319 40.800 0.009 0.000 0.933 185 D HN 0.889 nan 8.370 nan 0.000 0.513 186 G N 0.267 109.127 108.800 0.100 0.000 2.307 186 G HA2 -0.290 3.613 3.960 -0.094 0.000 0.210 186 G HA3 -0.290 3.613 3.960 -0.094 0.000 0.210 186 G C 1.032 175.876 174.900 -0.095 0.000 1.005 186 G CA 0.343 45.462 45.100 0.033 0.000 0.634 186 G HN 0.318 nan 8.290 nan 0.000 0.496 187 M N 0.066 119.575 119.600 -0.152 0.000 2.730 187 M HA 0.446 4.870 4.480 -0.094 0.000 0.258 187 M C 1.154 177.289 176.300 -0.276 0.000 1.279 187 M CA 1.359 56.592 55.300 -0.111 0.000 1.183 187 M CB 1.318 33.919 32.600 0.002 0.000 1.291 187 M HN 0.596 nan 8.290 nan 0.000 0.518 188 G N -0.982 107.383 108.800 -0.725 0.000 2.623 188 G HA2 0.426 4.329 3.960 -0.094 0.000 0.290 188 G HA3 0.426 4.329 3.960 -0.094 0.000 0.290 188 G C -2.371 171.862 174.900 -1.111 0.000 1.437 188 G CA -0.827 43.701 45.100 -0.952 0.000 0.798 188 G HN 0.183 nan 8.290 nan 0.000 0.488 189 W N 0.086 121.073 121.300 -0.523 0.000 2.266 189 W HA 0.515 5.119 4.660 -0.093 0.000 0.317 189 W C 0.202 176.603 176.519 -0.196 0.000 1.310 189 W CA -0.369 56.864 57.345 -0.187 0.000 1.207 189 W CB 1.544 31.026 29.460 0.037 0.000 1.199 189 W HN 0.376 nan 8.180 nan 0.000 0.544 190 L N 5.474 126.853 121.223 0.261 0.000 2.275 190 L HA 0.594 4.877 4.340 -0.094 0.000 0.288 190 L C 0.189 177.166 176.870 0.179 0.000 1.046 190 L CA -0.044 54.940 54.840 0.239 0.000 0.805 190 L CB 0.700 42.885 42.059 0.210 0.000 1.193 190 L HN 0.388 nan 8.230 nan 0.000 0.426 191 T N 3.054 117.670 114.554 0.103 0.000 2.887 191 T HA 0.747 5.041 4.350 -0.094 0.000 0.288 191 T C -0.306 174.393 174.700 -0.001 0.000 1.021 191 T CA -0.588 61.520 62.100 0.014 0.000 1.000 191 T CB 1.304 70.153 68.868 -0.031 0.000 1.034 191 T HN 0.483 nan 8.240 nan 0.000 0.467 192 I N 1.654 122.209 120.570 -0.026 0.000 2.439 192 I HA 0.609 4.723 4.170 -0.094 0.000 0.285 192 I C 0.246 176.323 176.117 -0.067 0.000 1.021 192 I CA -0.831 60.448 61.300 -0.035 0.000 1.091 192 I CB 2.006 39.993 38.000 -0.021 0.000 1.242 192 I HN 0.994 nan 8.210 nan 0.000 0.439 193 G N 7.131 115.872 108.800 -0.099 0.000 2.666 193 G HA2 0.730 4.634 3.960 -0.094 0.000 0.303 193 G HA3 0.730 4.634 3.960 -0.094 0.000 0.303 193 G C -0.971 173.792 174.900 -0.229 0.000 1.412 193 G CA -0.388 44.621 45.100 -0.152 0.000 0.979 193 G HN 0.450 nan 8.290 nan 0.000 0.507 194 I N 1.964 122.311 120.570 -0.371 0.000 2.336 194 I HA 0.497 4.611 4.170 -0.094 0.000 0.292 194 I C 0.389 175.875 176.117 -1.053 0.000 0.991 194 I CA -0.237 60.702 61.300 -0.601 0.000 1.227 194 I CB 1.814 39.421 38.000 -0.655 0.000 1.366 194 I HN 0.469 nan 8.210 nan 0.000 0.466 195 S N 3.459 118.705 115.700 -0.757 0.000 2.851 195 S HA 0.967 5.381 4.470 -0.094 0.000 0.313 195 S C -0.341 174.153 174.600 -0.177 0.000 1.163 195 S CA 0.168 57.957 58.200 -0.684 0.000 0.850 195 S CB 1.766 64.793 63.200 -0.290 0.000 1.245 195 S HN 1.116 nan 8.310 nan 0.000 0.558 196 G N 1.271 110.157 108.800 0.144 0.000 2.592 196 G HA2 -0.003 3.901 3.960 -0.094 0.000 0.684 196 G HA3 -0.003 3.901 3.960 -0.094 0.000 0.684 196 G C -3.328 171.774 174.900 0.335 0.000 1.291 196 G CA -0.491 44.718 45.100 0.182 0.000 0.891 196 G HN 0.650 nan 8.290 nan 0.000 0.544 197 P HA 0.329 nan 4.420 nan 0.000 0.276 197 P C 0.111 177.494 177.300 0.138 0.000 1.252 197 P CA -0.178 62.998 63.100 0.127 0.000 0.802 197 P CB 0.695 32.431 31.700 0.060 0.000 1.035 198 D N 0.661 121.077 120.400 0.026 0.000 2.190 198 D HA -0.166 4.417 4.640 -0.094 0.000 0.200 198 D C 1.324 177.629 176.300 0.009 0.000 0.992 198 D CA 1.535 55.526 54.000 -0.014 0.000 0.854 198 D CB -0.562 40.179 40.800 -0.098 0.000 0.936 198 D HN 0.516 nan 8.370 nan 0.000 0.462 199 N N -0.484 118.219 118.700 0.005 0.000 2.398 199 N HA 0.077 4.761 4.740 -0.094 0.000 0.188 199 N C 0.769 176.282 175.510 0.005 0.000 1.122 199 N CA 0.492 53.537 53.050 -0.009 0.000 0.866 199 N CB 0.456 38.934 38.487 -0.015 0.000 0.970 199 N HN 0.095 nan 8.380 nan 0.000 0.462 200 G N -1.170 107.652 108.800 0.037 0.000 5.569 200 G HA2 0.488 4.391 3.960 -0.094 0.000 0.192 200 G HA3 0.488 4.391 3.960 -0.094 0.000 0.192 200 G C -0.338 174.600 174.900 0.063 0.000 0.708 200 G CA -0.048 45.075 45.100 0.038 0.000 0.628 200 G HN 0.483 nan 8.290 nan 0.000 0.345 201 A N -0.038 122.841 122.820 0.099 0.000 2.425 201 A HA 0.666 4.930 4.320 -0.094 0.000 0.242 201 A C -0.013 177.580 177.584 0.015 0.000 1.077 201 A CA 0.142 52.244 52.037 0.108 0.000 0.781 201 A CB 0.981 20.114 19.000 0.223 0.000 1.020 201 A HN 0.816 nan 8.150 nan 0.000 0.494 202 V N 1.294 121.181 119.914 -0.046 0.000 2.531 202 V HA 0.568 4.631 4.120 -0.094 0.000 0.301 202 V C 0.469 176.497 176.094 -0.110 0.000 1.034 202 V CA -0.299 61.973 62.300 -0.046 0.000 0.865 202 V CB 1.465 33.273 31.823 -0.025 0.000 0.995 202 V HN 1.216 nan 8.190 nan 0.000 0.424 203 A N 4.802 127.577 122.820 -0.075 0.000 2.362 203 A HA 0.672 4.935 4.320 -0.094 0.000 0.276 203 A C -0.358 177.191 177.584 -0.058 0.000 1.153 203 A CA -0.251 51.733 52.037 -0.088 0.000 0.813 203 A CB 0.561 19.536 19.000 -0.042 0.000 1.081 203 A HN 0.697 nan 8.150 nan 0.000 0.507 204 V N 4.552 124.424 119.914 -0.070 0.000 2.370 204 V HA 0.272 4.335 4.120 -0.094 0.000 0.279 204 V C -0.433 175.644 176.094 -0.028 0.000 1.029 204 V CA -0.331 61.946 62.300 -0.039 0.000 0.870 204 V CB 0.910 32.712 31.823 -0.035 0.000 0.984 204 V HN 0.723 nan 8.190 nan 0.000 0.451 205 L N 6.233 127.451 121.223 -0.009 0.000 2.307 205 L HA 0.551 4.834 4.340 -0.094 0.000 0.282 205 L C 0.160 177.050 176.870 0.034 0.000 1.051 205 L CA 0.133 54.978 54.840 0.009 0.000 0.804 205 L CB 1.177 43.240 42.059 0.006 0.000 1.197 205 L HN 0.535 nan 8.230 nan 0.000 0.431 206 K N 2.579 123.013 120.400 0.057 0.000 2.371 206 K HA 0.495 4.758 4.320 -0.094 0.000 0.251 206 K C -1.703 174.997 176.600 0.167 0.000 0.934 206 K CA -0.802 55.539 56.287 0.090 0.000 0.798 206 K CB 2.468 35.002 32.500 0.056 0.000 1.204 206 K HN 0.355 nan 8.250 nan 0.000 0.427 207 Y N 2.599 122.918 120.300 0.031 0.000 2.338 207 Y HA 0.188 4.681 4.550 -0.094 0.000 0.333 207 Y C -0.364 175.570 175.900 0.057 0.000 0.968 207 Y CA -0.702 57.420 58.100 0.038 0.000 1.123 207 Y CB 0.970 39.431 38.460 0.001 0.000 1.165 207 Y HN 0.725 nan 8.280 nan 0.000 0.452 208 N N 4.091 122.622 118.700 -0.281 0.000 2.721 208 N HA -0.214 4.470 4.740 -0.094 0.000 0.249 208 N C 0.963 176.482 175.510 0.014 0.000 1.072 208 N CA 1.651 54.628 53.050 -0.122 0.000 0.710 208 N CB -1.242 37.171 38.487 -0.123 0.000 0.993 208 N HN 1.364 nan 8.380 nan 0.000 0.547 209 G N -1.663 107.161 108.800 0.040 0.000 2.184 209 G HA2 -0.313 3.591 3.960 -0.094 0.000 0.264 209 G HA3 -0.313 3.591 3.960 -0.094 0.000 0.264 209 G C 0.029 174.970 174.900 0.068 0.000 0.975 209 G CA 0.505 45.637 45.100 0.054 0.000 0.642 209 G HN 0.421 nan 8.290 nan 0.000 0.536 210 I N 1.615 122.231 120.570 0.077 0.000 2.359 210 I HA 0.409 4.523 4.170 -0.094 0.000 0.294 210 I C 1.199 177.365 176.117 0.080 0.000 0.987 210 I CA -1.630 59.716 61.300 0.078 0.000 1.225 210 I CB 1.191 39.240 38.000 0.082 0.000 1.366 210 I HN 0.022 nan 8.210 nan 0.000 0.466 211 I N 5.888 126.494 120.570 0.061 0.000 2.668 211 I HA -0.060 4.053 4.170 -0.094 0.000 0.285 211 I C 1.308 177.451 176.117 0.044 0.000 1.168 211 I CA 0.544 61.873 61.300 0.048 0.000 1.424 211 I CB 0.511 38.532 38.000 0.035 0.000 1.377 211 I HN 0.743 nan 8.210 nan 0.000 0.560 212 T N -0.351 114.226 114.554 0.040 0.000 2.958 212 T HA 0.248 4.541 4.350 -0.094 0.000 0.256 212 T C 0.137 174.836 174.700 -0.003 0.000 0.983 212 T CA -0.237 61.876 62.100 0.021 0.000 0.924 212 T CB 0.572 69.456 68.868 0.028 0.000 1.136 212 T HN 0.555 nan 8.240 nan 0.000 0.506 213 D N 0.681 121.080 120.400 -0.001 0.000 2.710 213 D HA 0.460 5.044 4.640 -0.094 0.000 0.276 213 D C -1.449 174.845 176.300 -0.009 0.000 1.267 213 D CA -0.080 53.913 54.000 -0.013 0.000 0.772 213 D CB 2.113 42.897 40.800 -0.027 0.000 1.299 213 D HN 0.306 nan 8.370 nan 0.000 0.421 214 T N -1.215 113.333 114.554 -0.010 0.000 2.896 214 T HA 0.820 5.113 4.350 -0.094 0.000 0.297 214 T C -0.519 174.180 174.700 -0.002 0.000 1.108 214 T CA -0.667 61.429 62.100 -0.007 0.000 1.004 214 T CB 1.084 69.949 68.868 -0.004 0.000 1.159 214 T HN 0.296 nan 8.240 nan 0.000 0.499 215 I N 1.300 121.876 120.570 0.010 0.000 2.500 215 I HA 0.452 4.566 4.170 -0.094 0.000 0.286 215 I C -0.367 175.792 176.117 0.069 0.000 1.063 215 I CA -0.823 60.500 61.300 0.039 0.000 1.062 215 I CB 2.240 40.270 38.000 0.050 0.000 1.223 215 I HN 0.643 nan 8.210 nan 0.000 0.435 216 K N 3.841 124.296 120.400 0.091 0.000 2.110 216 K HA 0.413 4.676 4.320 -0.094 0.000 0.263 216 K C 0.152 176.861 176.600 0.181 0.000 0.975 216 K CA -0.403 55.942 56.287 0.098 0.000 0.895 216 K CB 1.635 34.176 32.500 0.068 0.000 1.060 216 K HN 0.540 nan 8.250 nan 0.000 0.448 217 S N 3.136 118.898 115.700 0.104 0.000 2.626 217 S HA -0.092 4.322 4.470 -0.094 0.000 0.303 217 S C 0.472 175.128 174.600 0.092 0.000 1.256 217 S CA 0.197 58.406 58.200 0.016 0.000 1.069 217 S CB 0.051 63.224 63.200 -0.045 0.000 0.807 217 S HN 0.697 nan 8.310 nan 0.000 0.500 218 W N 5.561 126.851 121.300 -0.016 0.000 3.177 218 W HA 0.482 5.087 4.660 -0.092 0.000 0.309 218 W C 1.149 177.650 176.519 -0.030 0.000 1.224 218 W CA -0.544 56.785 57.345 -0.026 0.000 1.718 218 W CB 0.235 29.673 29.460 -0.036 0.000 1.078 218 W HN 0.478 nan 8.180 nan 0.000 0.618 219 R N 1.092 121.307 120.500 -0.476 0.000 2.509 219 R HA 0.079 4.362 4.340 -0.094 0.000 0.297 219 R C 0.001 176.174 176.300 -0.212 0.000 0.951 219 R CA 0.035 55.943 56.100 -0.320 0.000 1.103 219 R CB -0.771 29.261 30.300 -0.446 0.000 1.283 219 R HN 0.126 nan 8.270 nan 0.000 0.534 220 N N 1.712 120.305 118.700 -0.179 0.000 2.735 220 N HA -0.213 4.471 4.740 -0.094 0.000 0.248 220 N C -0.595 174.850 175.510 -0.109 0.000 1.083 220 N CA 0.921 53.908 53.050 -0.104 0.000 0.703 220 N CB -1.399 37.053 38.487 -0.059 0.000 1.005 220 N HN 0.240 nan 8.380 nan 0.000 0.550 221 N N 0.592 119.200 118.700 -0.153 0.000 2.716 221 N HA 0.293 4.976 4.740 -0.094 0.000 0.245 221 N C -0.468 174.976 175.510 -0.110 0.000 1.495 221 N CA -0.383 52.591 53.050 -0.126 0.000 0.759 221 N CB -0.179 38.225 38.487 -0.137 0.000 1.261 221 N HN 0.284 nan 8.380 nan 0.000 0.515 222 I N 0.497 121.040 120.570 -0.045 0.000 6.963 222 I HA -0.317 3.796 4.170 -0.094 0.000 0.126 222 I C -0.151 176.014 176.117 0.081 0.000 1.830 222 I CA -0.036 61.287 61.300 0.040 0.000 2.046 222 I CB -0.809 37.165 38.000 -0.043 0.000 3.568 222 I HN 0.330 nan 8.210 nan 0.000 0.172 223 L N 5.952 127.216 121.223 0.069 0.000 2.578 223 L HA 0.238 4.522 4.340 -0.094 0.000 0.279 223 L C 0.849 177.817 176.870 0.165 0.000 1.227 223 L CA 1.029 55.868 54.840 -0.001 0.000 0.900 223 L CB 0.182 42.227 42.059 -0.023 0.000 1.144 223 L HN 0.562 nan 8.230 nan 0.000 0.496 224 R N 2.340 122.911 120.500 0.118 0.000 2.692 224 R HA 0.668 4.952 4.340 -0.094 0.000 0.269 224 R C -1.030 175.352 176.300 0.137 0.000 1.030 224 R CA -0.756 55.454 56.100 0.183 0.000 0.882 224 R CB 1.367 31.816 30.300 0.248 0.000 1.250 224 R HN 0.550 nan 8.270 nan 0.000 0.465 225 T N -1.172 113.461 114.554 0.131 0.000 2.565 225 T HA 0.187 4.481 4.350 -0.094 0.000 0.266 225 T C 0.465 175.226 174.700 0.100 0.000 0.905 225 T CA -0.384 61.778 62.100 0.102 0.000 1.122 225 T CB 1.528 70.433 68.868 0.061 0.000 1.437 225 T HN 0.648 nan 8.240 nan 0.000 0.506 226 Q N 0.175 120.009 119.800 0.057 0.000 2.079 226 Q HA -0.029 4.255 4.340 -0.094 0.000 0.200 226 Q C -0.136 175.897 176.000 0.056 0.000 0.974 226 Q CA 1.256 57.088 55.803 0.048 0.000 0.840 226 Q CB 0.029 28.768 28.738 0.001 0.000 0.898 226 Q HN 0.618 nan 8.270 nan 0.000 0.430 227 E N -0.047 120.155 120.200 0.003 0.000 2.722 227 E HA -0.179 4.114 4.350 -0.094 0.000 0.265 227 E C -0.411 176.107 176.600 -0.137 0.000 1.081 227 E CA 1.193 57.617 56.400 0.041 0.000 0.781 227 E CB -2.302 27.594 29.700 0.327 0.000 1.372 227 E HN 0.478 nan 8.360 nan 0.000 0.423 228 S N -1.767 113.601 115.700 -0.553 0.000 2.727 228 S HA 0.467 4.881 4.470 -0.094 0.000 0.278 228 S C -0.346 173.822 174.600 -0.721 0.000 1.186 228 S CA -0.721 57.095 58.200 -0.639 0.000 0.836 228 S CB 1.659 65.039 63.200 0.300 0.000 1.186 228 S HN 0.229 nan 8.310 nan 0.000 0.499 229 E N 0.132 120.239 120.200 -0.156 0.000 2.392 229 E HA 0.409 4.703 4.350 -0.094 0.000 0.264 229 E C 0.513 177.170 176.600 0.096 0.000 1.024 229 E CA -0.860 55.575 56.400 0.058 0.000 0.903 229 E CB 0.031 29.938 29.700 0.345 0.000 0.963 229 E HN 0.807 nan 8.360 nan 0.000 0.432 230 c N 1.799 120.459 118.600 0.101 0.000 2.633 230 c HA 0.762 5.276 4.570 -0.094 0.000 0.345 230 c C 0.572 174.794 174.090 0.220 0.000 1.384 230 c CA -0.475 55.946 56.329 0.154 0.000 2.418 230 c CB -0.097 42.490 42.510 0.128 0.000 2.425 230 c HN 0.827 nan 8.230 nan 0.000 0.705 231 A N -0.367 122.610 122.820 0.262 0.000 2.342 231 A HA 0.707 4.970 4.320 -0.094 0.000 0.323 231 A C -0.660 177.122 177.584 0.330 0.000 1.125 231 A CA -0.345 51.856 52.037 0.273 0.000 0.785 231 A CB 0.543 19.678 19.000 0.225 0.000 1.221 231 A HN 1.073 nan 8.150 nan 0.000 0.463 232 c N 1.417 120.175 118.600 0.264 0.000 2.455 232 c HA 0.789 5.303 4.570 -0.094 0.000 0.320 232 c C -0.322 173.906 174.090 0.231 0.000 1.226 232 c CA -0.519 55.958 56.329 0.246 0.000 1.569 232 c CB 0.919 43.519 42.510 0.151 0.000 2.200 232 c HN 0.651 nan 8.230 nan 0.000 0.491 233 V N 3.453 123.534 119.914 0.279 0.000 2.610 233 V HA 0.462 4.525 4.120 -0.094 0.000 0.298 233 V C 0.044 176.252 176.094 0.189 0.000 1.067 233 V CA -0.344 62.085 62.300 0.216 0.000 0.894 233 V CB 1.563 33.512 31.823 0.209 0.000 1.015 233 V HN 0.975 nan 8.190 nan 0.000 0.432 234 N N 3.595 122.360 118.700 0.109 0.000 2.754 234 N HA -0.182 4.502 4.740 -0.094 0.000 0.248 234 N C 0.990 176.532 175.510 0.053 0.000 1.093 234 N CA 1.898 54.993 53.050 0.075 0.000 0.699 234 N CB -1.040 37.497 38.487 0.084 0.000 1.016 234 N HN 1.957 nan 8.380 nan 0.000 0.552 235 G N -3.005 105.818 108.800 0.038 0.000 2.176 235 G HA2 -0.235 3.668 3.960 -0.094 0.000 0.253 235 G HA3 -0.235 3.668 3.960 -0.094 0.000 0.253 235 G C 0.010 174.877 174.900 -0.054 0.000 0.979 235 G CA 0.475 45.570 45.100 -0.009 0.000 0.641 235 G HN 0.845 nan 8.290 nan 0.000 0.530 236 S N -0.808 114.866 115.700 -0.044 0.000 2.568 236 S HA 0.757 5.170 4.470 -0.094 0.000 0.302 236 S C -0.009 174.422 174.600 -0.281 0.000 1.082 236 S CA -0.270 57.791 58.200 -0.232 0.000 1.009 236 S CB 2.433 65.436 63.200 -0.329 0.000 1.069 236 S HN 0.631 nan 8.310 nan 0.000 0.500 237 c N 1.862 120.193 118.600 -0.448 0.000 2.667 237 c HA 0.815 5.329 4.570 -0.094 0.000 0.323 237 c C -0.997 172.813 174.090 -0.466 0.000 1.214 237 c CA -0.786 55.402 56.329 -0.235 0.000 1.721 237 c CB 0.313 42.799 42.510 -0.039 0.000 2.275 237 c HN 0.834 nan 8.230 nan 0.000 0.491 238 F N 0.349 120.373 119.950 0.123 0.000 2.578 238 F HA 0.698 5.168 4.527 -0.095 0.000 0.311 238 F C 0.342 176.229 175.800 0.145 0.000 1.094 238 F CA -0.317 57.775 58.000 0.153 0.000 0.923 238 F CB 2.187 41.398 39.000 0.351 0.000 1.230 238 F HN 0.571 nan 8.300 nan 0.000 0.450 239 T N 2.613 117.321 114.554 0.257 0.000 2.754 239 T HA 0.736 5.029 4.350 -0.094 0.000 0.296 239 T C -1.973 172.788 174.700 0.102 0.000 1.205 239 T CA -0.547 61.656 62.100 0.172 0.000 1.009 239 T CB 1.345 70.271 68.868 0.096 0.000 1.368 239 T HN 0.347 nan 8.240 nan 0.000 0.509 240 I N 2.538 123.162 120.570 0.091 0.000 2.498 240 I HA 0.502 4.616 4.170 -0.094 0.000 0.290 240 I C -0.426 175.750 176.117 0.099 0.000 1.032 240 I CA -0.731 60.603 61.300 0.057 0.000 1.073 240 I CB 1.747 39.781 38.000 0.057 0.000 1.251 240 I HN 0.698 nan 8.210 nan 0.000 0.426 241 M N 4.274 123.957 119.600 0.140 0.000 2.530 241 M HA 0.504 4.928 4.480 -0.094 0.000 0.307 241 M C -0.557 175.937 176.300 0.323 0.000 1.161 241 M CA -0.496 54.941 55.300 0.227 0.000 0.903 241 M CB 2.844 35.620 32.600 0.294 0.000 1.711 241 M HN 0.452 nan 8.290 nan 0.000 0.451 242 T N 0.580 115.272 114.554 0.229 0.000 2.887 242 T HA 0.524 4.818 4.350 -0.094 0.000 0.288 242 T C -1.401 173.230 174.700 -0.114 0.000 1.021 242 T CA -0.585 61.618 62.100 0.171 0.000 1.000 242 T CB 1.748 70.743 68.868 0.211 0.000 1.034 242 T HN 0.524 nan 8.240 nan 0.000 0.467 243 D N 0.181 120.373 120.400 -0.347 0.000 2.964 243 D HA 0.631 5.214 4.640 -0.094 0.000 0.234 243 D C -0.025 176.032 176.300 -0.405 0.000 1.223 243 D CA 0.407 54.060 54.000 -0.578 0.000 0.889 243 D CB 1.673 41.634 40.800 -1.399 0.000 1.609 243 D HN 0.960 nan 8.370 nan 0.000 0.523 244 G N 2.681 111.325 108.800 -0.261 0.000 2.331 244 G HA2 0.026 3.929 3.960 -0.094 0.000 0.402 244 G HA3 0.026 3.929 3.960 -0.094 0.000 0.402 244 G C -2.956 171.890 174.900 -0.090 0.000 1.275 244 G CA -1.023 43.966 45.100 -0.185 0.000 1.003 244 G HN 0.412 nan 8.290 nan 0.000 0.500 245 P HA 0.236 nan 4.420 nan 0.000 0.269 245 P C 0.962 178.288 177.300 0.044 0.000 1.209 245 P CA 0.618 63.671 63.100 -0.078 0.000 0.776 245 P CB 0.924 32.515 31.700 -0.182 0.000 0.876 246 S N 0.394 116.107 115.700 0.022 0.000 2.575 246 S HA -0.007 4.407 4.470 -0.094 0.000 0.215 246 S C 0.820 175.346 174.600 -0.123 0.000 0.966 246 S CA 0.086 58.343 58.200 0.095 0.000 0.911 246 S CB -0.725 62.532 63.200 0.095 0.000 0.780 246 S HN 0.552 nan 8.310 nan 0.000 0.514 247 N N 0.463 119.027 118.700 -0.227 0.000 2.377 247 N HA 0.387 5.071 4.740 -0.094 0.000 0.259 247 N C 0.155 175.337 175.510 -0.546 0.000 1.332 247 N CA 0.116 53.010 53.050 -0.261 0.000 0.877 247 N CB 0.596 39.009 38.487 -0.122 0.000 1.299 247 N HN 0.418 nan 8.380 nan 0.000 0.501 248 G N -0.368 107.863 108.800 -0.949 0.000 2.489 248 G HA2 0.301 4.204 3.960 -0.094 0.000 0.305 248 G HA3 0.301 4.204 3.960 -0.094 0.000 0.305 248 G C -1.837 172.151 174.900 -1.521 0.000 1.311 248 G CA -0.771 43.325 45.100 -1.673 0.000 0.813 248 G HN 0.207 nan 8.290 nan 0.000 0.480 249 Q N -0.049 118.830 119.800 -1.536 0.000 2.286 249 Q HA 0.544 4.827 4.340 -0.094 0.000 0.290 249 Q C 0.237 176.096 176.000 -0.235 0.000 1.049 249 Q CA 1.133 56.560 55.803 -0.626 0.000 0.923 249 Q CB 0.696 29.263 28.738 -0.286 0.000 1.183 249 Q HN 1.075 nan 8.270 nan 0.000 0.383 250 A N 2.950 125.752 122.820 -0.031 0.000 2.548 250 A HA 0.809 5.073 4.320 -0.094 0.000 0.262 250 A C -1.007 176.181 177.584 -0.660 0.000 1.271 250 A CA -0.349 51.552 52.037 -0.228 0.000 0.839 250 A CB 1.669 20.629 19.000 -0.067 0.000 1.381 250 A HN 0.644 nan 8.150 nan 0.000 0.468 251 S N -1.103 114.200 115.700 -0.662 0.000 2.482 251 S HA 0.728 5.142 4.470 -0.094 0.000 0.303 251 S C -1.892 172.383 174.600 -0.542 0.000 1.091 251 S CA -0.334 57.537 58.200 -0.549 0.000 1.057 251 S CB 0.307 63.540 63.200 0.055 0.000 1.031 251 S HN 0.454 nan 8.310 nan 0.000 0.485 252 Y N 2.375 122.785 120.300 0.184 0.000 2.391 252 Y HA 0.586 5.079 4.550 -0.095 0.000 0.341 252 Y C 0.147 176.020 175.900 -0.044 0.000 0.965 252 Y CA -1.011 57.131 58.100 0.069 0.000 1.067 252 Y CB 1.428 39.822 38.460 -0.110 0.000 1.199 252 Y HN 0.448 nan 8.280 nan 0.000 0.450 253 K N 3.643 124.085 120.400 0.071 0.000 2.371 253 K HA 0.650 4.913 4.320 -0.094 0.000 0.251 253 K C -1.179 175.310 176.600 -0.186 0.000 0.934 253 K CA -0.788 55.398 56.287 -0.168 0.000 0.798 253 K CB 2.637 34.910 32.500 -0.378 0.000 1.204 253 K HN 0.605 nan 8.250 nan 0.000 0.427 254 I N 3.822 124.211 120.570 -0.303 0.000 2.365 254 I HA 0.276 4.389 4.170 -0.094 0.000 0.291 254 I C -0.314 175.658 176.117 -0.242 0.000 1.004 254 I CA -0.648 60.439 61.300 -0.355 0.000 1.311 254 I CB 0.599 38.186 38.000 -0.688 0.000 1.401 254 I HN 0.266 nan 8.210 nan 0.000 0.491 255 L N 6.421 127.558 121.223 -0.144 0.000 2.329 255 L HA 0.519 4.803 4.340 -0.094 0.000 0.279 255 L C -0.214 176.618 176.870 -0.063 0.000 1.014 255 L CA -0.753 54.026 54.840 -0.103 0.000 0.814 255 L CB 1.775 43.788 42.059 -0.077 0.000 1.257 255 L HN 0.560 nan 8.230 nan 0.000 0.424 256 K N 4.029 124.358 120.400 -0.119 0.000 2.274 256 K HA 0.677 4.940 4.320 -0.094 0.000 0.262 256 K C -1.349 175.073 176.600 -0.297 0.000 0.961 256 K CA -0.437 55.663 56.287 -0.313 0.000 0.833 256 K CB 1.285 33.693 32.500 -0.153 0.000 1.102 256 K HN 0.527 nan 8.250 nan 0.000 0.436 257 I N 3.548 123.886 120.570 -0.388 0.000 2.466 257 I HA 0.247 4.360 4.170 -0.094 0.000 0.289 257 I C -0.788 175.163 176.117 -0.276 0.000 1.026 257 I CA -0.629 60.519 61.300 -0.254 0.000 1.078 257 I CB 2.157 40.054 38.000 -0.171 0.000 1.249 257 I HN 0.581 nan 8.210 nan 0.000 0.429 258 E N 6.350 126.411 120.200 -0.233 0.000 2.185 258 E HA 0.349 4.642 4.350 -0.094 0.000 0.261 258 E C -0.925 175.482 176.600 -0.322 0.000 0.879 258 E CA -0.877 55.376 56.400 -0.246 0.000 0.756 258 E CB 1.451 31.035 29.700 -0.194 0.000 1.152 258 E HN 0.393 nan 8.360 nan 0.000 0.416 259 K N 1.695 121.792 120.400 -0.505 0.000 3.071 259 K HA -0.299 3.965 4.320 -0.094 0.000 0.262 259 K C 0.696 176.873 176.600 -0.704 0.000 0.977 259 K CA 0.571 56.223 56.287 -1.060 0.000 0.721 259 K CB -1.638 30.377 32.500 -0.808 0.000 1.293 259 K HN 1.105 nan 8.250 nan 0.000 0.475 260 G N -0.367 108.234 108.800 -0.332 0.000 2.199 260 G HA2 -0.321 3.582 3.960 -0.094 0.000 0.254 260 G HA3 -0.321 3.582 3.960 -0.094 0.000 0.254 260 G C -0.134 174.714 174.900 -0.087 0.000 0.982 260 G CA 0.609 45.661 45.100 -0.081 0.000 0.632 260 G HN 0.267 nan 8.290 nan 0.000 0.529 261 K N 0.798 121.116 120.400 -0.136 0.000 2.206 261 K HA 0.553 4.816 4.320 -0.094 0.000 0.264 261 K C 0.200 176.733 176.600 -0.113 0.000 0.967 261 K CA -0.760 55.463 56.287 -0.106 0.000 0.844 261 K CB 2.763 35.197 32.500 -0.111 0.000 1.099 261 K HN 0.051 nan 8.250 nan 0.000 0.441 262 V N 3.340 123.198 119.914 -0.092 0.000 2.450 262 V HA -0.042 4.021 4.120 -0.094 0.000 0.281 262 V C 1.556 177.591 176.094 -0.099 0.000 1.019 262 V CA 0.533 62.773 62.300 -0.101 0.000 1.062 262 V CB 0.319 32.090 31.823 -0.087 0.000 0.979 262 V HN 0.961 nan 8.190 nan 0.000 0.477 263 T N 1.236 115.723 114.554 -0.111 0.000 2.990 263 T HA 0.291 4.584 4.350 -0.094 0.000 0.250 263 T C 0.373 175.027 174.700 -0.077 0.000 1.041 263 T CA -0.087 61.958 62.100 -0.092 0.000 1.010 263 T CB 0.409 69.220 68.868 -0.096 0.000 1.003 263 T HN 0.503 nan 8.240 nan 0.000 0.499 264 K N 0.886 121.235 120.400 -0.085 0.000 2.578 264 K HA 0.506 4.770 4.320 -0.094 0.000 0.269 264 K C -1.738 174.807 176.600 -0.093 0.000 0.941 264 K CA -0.438 55.807 56.287 -0.070 0.000 0.847 264 K CB 2.171 34.652 32.500 -0.031 0.000 1.397 264 K HN 0.274 nan 8.250 nan 0.000 0.422 265 S N 2.744 118.378 115.700 -0.110 0.000 2.579 265 S HA 0.755 5.169 4.470 -0.094 0.000 0.272 265 S C -1.223 173.286 174.600 -0.152 0.000 1.141 265 S CA -0.844 57.263 58.200 -0.155 0.000 0.843 265 S CB 1.644 64.720 63.200 -0.207 0.000 1.122 265 S HN 0.618 nan 8.310 nan 0.000 0.468 266 I N 0.646 121.104 120.570 -0.186 0.000 2.752 266 I HA 0.465 4.579 4.170 -0.094 0.000 0.295 266 I C -1.050 174.934 176.117 -0.221 0.000 1.219 266 I CA -0.459 60.752 61.300 -0.149 0.000 1.030 266 I CB 2.073 40.050 38.000 -0.038 0.000 1.259 266 I HN 0.998 nan 8.210 nan 0.000 0.423 267 E N 7.026 127.112 120.200 -0.191 0.000 2.283 267 E HA 0.391 4.684 4.350 -0.094 0.000 0.278 267 E C -1.228 175.262 176.600 -0.183 0.000 1.027 267 E CA -0.638 55.643 56.400 -0.198 0.000 0.843 267 E CB 1.079 30.678 29.700 -0.167 0.000 1.062 267 E HN 0.535 nan 8.360 nan 0.000 0.401 268 L N 4.159 125.221 121.223 -0.267 0.000 2.410 268 L HA 0.110 4.394 4.340 -0.094 0.000 0.273 268 L C 0.473 177.318 176.870 -0.042 0.000 1.152 268 L CA -0.321 54.299 54.840 -0.367 0.000 0.855 268 L CB 0.086 41.872 42.059 -0.455 0.000 1.129 268 L HN 0.552 nan 8.230 nan 0.000 0.463 269 N N 3.170 121.923 118.700 0.088 0.000 2.605 269 N HA 0.305 4.989 4.740 -0.094 0.000 0.258 269 N C -0.332 175.239 175.510 0.102 0.000 1.156 269 N CA -0.008 53.117 53.050 0.126 0.000 1.008 269 N CB 0.538 39.121 38.487 0.159 0.000 1.354 269 N HN 0.678 nan 8.380 nan 0.000 0.509 270 A N 4.117 127.026 122.820 0.148 0.000 3.308 270 A HA 0.342 4.606 4.320 -0.094 0.000 0.275 270 A C -2.514 175.335 177.584 0.441 0.000 0.950 270 A CA -1.067 51.062 52.037 0.152 0.000 0.987 270 A CB 0.253 19.313 19.000 0.100 0.000 1.146 270 A HN 0.446 nan 8.150 nan 0.000 0.488 271 P HA 0.056 nan 4.420 nan 0.000 0.268 271 P C 0.312 177.931 177.300 0.531 0.000 1.205 271 P CA 0.682 64.030 63.100 0.414 0.000 0.771 271 P CB 0.674 32.542 31.700 0.281 0.000 0.858 272 N N -0.281 118.770 118.700 0.585 0.000 2.936 272 N HA -0.211 4.472 4.740 -0.094 0.000 0.236 272 N C -0.930 174.832 175.510 0.420 0.000 0.930 272 N CA 1.226 54.534 53.050 0.431 0.000 0.966 272 N CB -1.819 36.754 38.487 0.143 0.000 1.090 272 N HN 0.389 nan 8.380 nan 0.000 0.592 273 Y N 0.165 120.747 120.300 0.470 0.000 2.403 273 Y HA 0.554 5.048 4.550 -0.094 0.000 0.323 273 Y C 0.805 176.992 175.900 0.478 0.000 1.226 273 Y CA -0.331 58.006 58.100 0.394 0.000 1.235 273 Y CB 1.128 39.737 38.460 0.249 0.000 1.248 273 Y HN 0.058 nan 8.280 nan 0.000 0.489 274 H N 1.805 120.994 119.070 0.200 0.000 2.840 274 H HA 0.304 4.803 4.556 -0.095 0.000 0.340 274 H C -1.995 173.109 175.328 -0.373 0.000 1.004 274 H CA -0.671 55.449 56.048 0.120 0.000 1.288 274 H CB 0.978 30.955 29.762 0.357 0.000 1.607 274 H HN 0.675 nan 8.280 nan 0.000 0.522 275 Y N 3.022 122.816 120.300 -0.843 0.000 2.331 275 Y HA 0.314 4.807 4.550 -0.093 0.000 0.334 275 Y C 0.005 175.725 175.900 -0.299 0.000 0.960 275 Y CA -0.494 57.283 58.100 -0.537 0.000 1.130 275 Y CB 1.660 39.738 38.460 -0.636 0.000 1.164 275 Y HN 0.514 nan 8.280 nan 0.000 0.458 276 E N 1.534 121.729 120.200 -0.008 0.000 2.393 276 E HA 0.318 4.612 4.350 -0.094 0.000 0.273 276 E C -0.885 175.765 176.600 0.082 0.000 0.918 276 E CA -1.078 55.363 56.400 0.067 0.000 0.773 276 E CB 2.144 31.901 29.700 0.096 0.000 1.275 276 E HN 0.616 nan 8.360 nan 0.000 0.451 277 E N -0.050 120.210 120.200 0.100 0.000 2.320 277 E HA -0.207 4.086 4.350 -0.094 0.000 0.234 277 E C -0.831 175.816 176.600 0.078 0.000 1.183 277 E CA -0.002 56.446 56.400 0.080 0.000 0.713 277 E CB -1.625 28.084 29.700 0.016 0.000 1.226 277 E HN 0.378 nan 8.360 nan 0.000 0.382 278 c N 0.879 119.544 118.600 0.110 0.000 2.662 278 c HA 0.177 4.691 4.570 -0.094 0.000 0.420 278 c C 1.206 175.376 174.090 0.133 0.000 1.314 278 c CA -0.182 56.227 56.329 0.134 0.000 1.963 278 c CB 0.609 43.215 42.510 0.160 0.000 2.686 278 c HN 0.340 nan 8.230 nan 0.000 0.609 279 S N 1.886 117.677 115.700 0.153 0.000 2.461 279 S HA 0.381 4.795 4.470 -0.094 0.000 0.322 279 S C -0.442 174.285 174.600 0.211 0.000 1.063 279 S CA -0.391 57.916 58.200 0.178 0.000 1.120 279 S CB 0.271 63.579 63.200 0.180 0.000 0.968 279 S HN 0.828 nan 8.310 nan 0.000 0.467 280 c N 4.325 123.051 118.600 0.210 0.000 2.379 280 c HA 0.778 5.292 4.570 -0.094 0.000 0.323 280 c C -0.525 173.706 174.090 0.234 0.000 1.262 280 c CA -0.998 55.426 56.329 0.158 0.000 1.581 280 c CB -0.455 42.146 42.510 0.152 0.000 2.221 280 c HN 0.920 nan 8.230 nan 0.000 0.497 281 Y N 1.938 122.300 120.300 0.104 0.000 2.545 281 Y HA 0.828 5.321 4.550 -0.095 0.000 0.348 281 Y C -3.026 172.902 175.900 0.046 0.000 1.002 281 Y CA -3.403 54.779 58.100 0.136 0.000 1.039 281 Y CB 0.686 39.294 38.460 0.247 0.000 1.271 281 Y HN 0.417 nan 8.280 nan 0.000 0.467 282 P HA 0.244 nan 4.420 nan 0.000 0.282 282 P C -1.242 176.129 177.300 0.118 0.000 1.249 282 P CA 0.116 63.244 63.100 0.047 0.000 0.806 282 P CB 1.769 33.529 31.700 0.100 0.000 0.984 283 D N 1.237 121.627 120.400 -0.017 0.000 2.548 283 D HA 0.138 4.722 4.640 -0.094 0.000 0.214 283 D C -0.682 175.581 176.300 -0.061 0.000 1.345 283 D CA 0.073 54.076 54.000 0.005 0.000 0.945 283 D CB 0.255 41.081 40.800 0.042 0.000 1.499 283 D HN 0.395 nan 8.370 nan 0.000 0.579 284 T N 2.558 117.090 114.554 -0.037 0.000 3.882 284 T HA -0.048 4.245 4.350 -0.094 0.000 0.366 284 T C 1.086 175.756 174.700 -0.050 0.000 0.760 284 T CA 1.633 63.708 62.100 -0.042 0.000 1.931 284 T CB -1.693 67.144 68.868 -0.052 0.000 1.807 284 T HN 1.341 nan 8.240 nan 0.000 0.790 285 G N -0.410 108.365 108.800 -0.041 0.000 2.184 285 G HA2 -0.307 3.597 3.960 -0.094 0.000 0.264 285 G HA3 -0.307 3.597 3.960 -0.094 0.000 0.264 285 G C 0.030 174.874 174.900 -0.093 0.000 0.975 285 G CA 0.970 46.047 45.100 -0.038 0.000 0.642 285 G HN 0.804 nan 8.290 nan 0.000 0.536 286 K N -1.270 119.036 120.400 -0.156 0.000 2.349 286 K HA 0.795 5.059 4.320 -0.094 0.000 0.243 286 K C -0.727 175.628 176.600 -0.409 0.000 1.058 286 K CA -0.908 55.210 56.287 -0.281 0.000 0.871 286 K CB 2.581 34.933 32.500 -0.245 0.000 1.337 286 K HN 0.066 nan 8.250 nan 0.000 0.469 287 V N 1.574 121.068 119.914 -0.700 0.000 2.656 287 V HA 0.418 4.481 4.120 -0.094 0.000 0.307 287 V C -1.054 174.522 176.094 -0.863 0.000 1.051 287 V CA -0.832 60.977 62.300 -0.818 0.000 0.893 287 V CB 1.687 32.894 31.823 -1.026 0.000 0.999 287 V HN 0.683 nan 8.190 nan 0.000 0.426 288 M N 5.179 124.298 119.600 -0.802 0.000 2.311 288 M HA 0.653 5.077 4.480 -0.094 0.000 0.325 288 M C -1.176 174.866 176.300 -0.431 0.000 1.061 288 M CA 0.016 54.931 55.300 -0.641 0.000 0.957 288 M CB 1.178 33.287 32.600 -0.818 0.000 1.646 288 M HN 0.650 nan 8.290 nan 0.000 0.434 289 c N 4.012 122.587 118.600 -0.042 0.000 2.379 289 c HA 0.867 5.381 4.570 -0.094 0.000 0.323 289 c C -0.620 173.647 174.090 0.294 0.000 1.262 289 c CA -1.009 55.406 56.329 0.143 0.000 1.581 289 c CB 1.110 43.744 42.510 0.206 0.000 2.221 289 c HN 0.694 nan 8.230 nan 0.000 0.497 290 V N 2.765 122.840 119.914 0.270 0.000 2.540 290 V HA 0.630 4.694 4.120 -0.094 0.000 0.302 290 V C 0.033 176.227 176.094 0.168 0.000 1.035 290 V CA -0.117 62.344 62.300 0.267 0.000 0.873 290 V CB 1.313 33.297 31.823 0.267 0.000 0.992 290 V HN 1.153 nan 8.190 nan 0.000 0.428 291 c N 3.338 121.998 118.600 0.101 0.000 3.277 291 c HA 0.736 5.249 4.570 -0.094 0.000 0.367 291 c C -0.063 174.008 174.090 -0.032 0.000 1.949 291 c CA -1.052 55.308 56.329 0.053 0.000 1.428 291 c CB 1.962 44.546 42.510 0.123 0.000 2.409 291 c HN 0.905 nan 8.230 nan 0.000 0.460 292 R N 1.245 121.726 120.500 -0.032 0.000 2.439 292 R HA 0.399 4.683 4.340 -0.094 0.000 0.310 292 R C -1.706 174.605 176.300 0.019 0.000 0.955 292 R CA -0.028 56.066 56.100 -0.010 0.000 0.853 292 R CB 0.958 31.265 30.300 0.012 0.000 1.171 292 R HN 0.854 nan 8.270 nan 0.000 0.449 293 D N 3.283 123.712 120.400 0.049 0.000 2.347 293 D HA 0.052 4.636 4.640 -0.094 0.000 0.235 293 D C -0.140 176.306 176.300 0.243 0.000 1.149 293 D CA -0.157 53.958 54.000 0.191 0.000 0.850 293 D CB 1.243 42.163 40.800 0.201 0.000 1.061 293 D HN 0.623 nan 8.370 nan 0.000 0.487 294 N N 3.191 122.135 118.700 0.406 0.000 2.353 294 N HA 0.032 4.716 4.740 -0.094 0.000 0.185 294 N C 0.787 176.306 175.510 0.015 0.000 1.098 294 N CA -0.015 53.138 53.050 0.172 0.000 0.872 294 N CB 0.108 38.731 38.487 0.227 0.000 0.970 294 N HN 0.523 nan 8.380 nan 0.000 0.467 295 W N 0.924 122.009 121.300 -0.358 0.000 2.633 295 W HA 0.149 4.751 4.660 -0.097 0.000 0.295 295 W C 0.503 176.911 176.519 -0.185 0.000 1.133 295 W CA 1.695 58.761 57.345 -0.465 0.000 1.490 295 W CB -0.408 28.572 29.460 -0.799 0.000 1.127 295 W HN 0.293 nan 8.180 nan 0.000 0.538 296 H N -2.209 116.735 119.070 -0.209 0.000 3.591 296 H HA 0.462 4.962 4.556 -0.095 0.000 0.232 296 H C -0.164 174.956 175.328 -0.348 0.000 1.304 296 H CA -0.198 55.619 56.048 -0.385 0.000 1.112 296 H CB -0.472 28.838 29.762 -0.752 0.000 2.909 296 H HN 0.104 nan 8.280 nan 0.000 0.595 297 G N 0.499 109.290 108.800 -0.016 0.000 2.707 297 G HA2 0.341 4.245 3.960 -0.094 0.000 0.299 297 G HA3 0.341 4.245 3.960 -0.094 0.000 0.299 297 G C 0.394 175.256 174.900 -0.062 0.000 1.442 297 G CA -0.419 44.624 45.100 -0.096 0.000 1.009 297 G HN 0.254 nan 8.290 nan 0.000 0.515 298 S N 0.827 116.429 115.700 -0.163 0.000 2.524 298 S HA 0.086 4.500 4.470 -0.094 0.000 0.215 298 S C 0.804 175.364 174.600 -0.068 0.000 0.986 298 S CA -0.339 57.766 58.200 -0.159 0.000 0.911 298 S CB -0.151 62.861 63.200 -0.314 0.000 0.805 298 S HN 0.664 nan 8.310 nan 0.000 0.501 299 N N 1.758 120.458 118.700 0.001 0.000 2.478 299 N HA 0.330 5.013 4.740 -0.094 0.000 0.275 299 N C -0.721 174.871 175.510 0.137 0.000 1.221 299 N CA -0.830 52.304 53.050 0.140 0.000 0.979 299 N CB 0.451 39.059 38.487 0.200 0.000 1.202 299 N HN 0.093 nan 8.380 nan 0.000 0.564 300 R N -0.149 120.393 120.500 0.070 0.000 2.368 300 R HA 0.426 4.710 4.340 -0.094 0.000 0.302 300 R C -2.184 173.969 176.300 -0.244 0.000 1.002 300 R CA -1.583 54.490 56.100 -0.044 0.000 0.929 300 R CB 1.308 31.582 30.300 -0.043 0.000 1.073 300 R HN 0.545 nan 8.270 nan 0.000 0.464 301 P HA 0.103 nan 4.420 nan 0.000 0.274 301 P C -0.821 176.279 177.300 -0.334 0.000 1.231 301 P CA -0.168 62.232 63.100 -1.166 0.000 0.790 301 P CB 0.679 31.417 31.700 -1.603 0.000 0.951 302 W N 1.152 122.350 121.300 -0.170 0.000 3.031 302 W HA 0.690 5.293 4.660 -0.095 0.000 0.337 302 W C -2.347 174.370 176.519 0.330 0.000 1.187 302 W CA -1.298 56.136 57.345 0.149 0.000 1.166 302 W CB 1.100 30.667 29.460 0.178 0.000 1.437 302 W HN 0.219 nan 8.180 nan 0.000 0.551 303 V N 2.632 122.921 119.914 0.626 0.000 2.808 303 V HA 0.643 4.707 4.120 -0.094 0.000 0.308 303 V C -0.712 175.690 176.094 0.514 0.000 1.099 303 V CA -0.407 62.155 62.300 0.437 0.000 0.920 303 V CB 1.958 33.784 31.823 0.004 0.000 1.014 303 V HN 0.788 nan 8.190 nan 0.000 0.425 304 S N 5.981 122.004 115.700 0.538 0.000 2.568 304 S HA 0.989 5.402 4.470 -0.094 0.000 0.293 304 S C -0.935 173.784 174.600 0.197 0.000 1.089 304 S CA -0.628 57.659 58.200 0.145 0.000 0.945 304 S CB 1.940 65.201 63.200 0.102 0.000 1.077 304 S HN 1.533 nan 8.310 nan 0.000 0.485 305 F N -1.208 118.745 119.950 0.004 0.000 2.719 305 F HA 0.702 5.172 4.527 -0.095 0.000 0.309 305 F C -0.896 174.822 175.800 -0.138 0.000 1.138 305 F CA -1.175 56.814 58.000 -0.019 0.000 0.943 305 F CB 0.273 39.272 39.000 -0.002 0.000 1.304 305 F HN 0.630 nan 8.300 nan 0.000 0.445 309 N N 1.043 119.829 118.700 0.143 0.000 2.230 309 N HA 0.258 4.941 4.740 -0.094 0.000 0.202 309 N C 0.244 175.820 175.510 0.110 0.000 1.119 309 N CA 0.357 53.454 53.050 0.077 0.000 0.851 309 N CB 0.725 39.244 38.487 0.054 0.000 0.990 309 N HN 0.215 nan 8.380 nan 0.000 0.497 310 L N -0.376 120.933 121.223 0.144 0.000 4.496 310 L HA -0.211 4.072 4.340 -0.094 0.000 0.419 310 L C -0.948 176.015 176.870 0.156 0.000 1.139 310 L CA 0.517 55.419 54.840 0.103 0.000 0.975 310 L CB -1.535 40.531 42.059 0.012 0.000 2.099 310 L HN 0.099 nan 8.230 nan 0.000 0.818 311 D N 1.324 121.791 120.400 0.113 0.000 2.389 311 D HA 0.286 4.870 4.640 -0.094 0.000 0.263 311 D C 0.118 176.495 176.300 0.128 0.000 1.255 311 D CA 0.539 54.563 54.000 0.040 0.000 0.914 311 D CB 0.303 41.111 40.800 0.013 0.000 1.116 311 D HN 0.368 nan 8.370 nan 0.000 0.502 312 Y N -0.272 120.078 120.300 0.084 0.000 2.587 312 Y HA 0.605 5.099 4.550 -0.093 0.000 0.337 312 Y C -0.388 175.580 175.900 0.114 0.000 1.065 312 Y CA -1.164 57.018 58.100 0.137 0.000 1.126 312 Y CB 1.230 39.748 38.460 0.097 0.000 1.279 312 Y HN 0.132 nan 8.280 nan 0.000 0.489 313 Q N 2.961 123.005 119.800 0.406 0.000 2.394 313 Q HA 0.696 4.980 4.340 -0.094 0.000 0.273 313 Q C -1.101 175.046 176.000 0.245 0.000 1.089 313 Q CA -1.145 54.856 55.803 0.330 0.000 0.812 313 Q CB 3.420 32.411 28.738 0.422 0.000 1.353 313 Q HN 0.856 nan 8.270 nan 0.000 0.438 314 I N -2.579 117.934 120.570 -0.095 0.000 2.934 314 I HA 1.000 5.114 4.170 -0.094 0.000 0.306 314 I C -0.348 175.234 176.117 -0.891 0.000 1.110 314 I CA -0.820 60.154 61.300 -0.545 0.000 1.019 314 I CB 2.418 40.170 38.000 -0.413 0.000 1.227 314 I HN 0.696 nan 8.210 nan 0.000 0.434 315 G N 2.143 110.168 108.800 -1.292 0.000 2.430 315 G HA2 0.506 4.410 3.960 -0.094 0.000 0.300 315 G HA3 0.506 4.410 3.960 -0.094 0.000 0.300 315 G C -2.498 171.962 174.900 -0.734 0.000 1.330 315 G CA -0.609 44.044 45.100 -0.745 0.000 0.813 315 G HN 0.584 nan 8.290 nan 0.000 0.487 316 Y N -0.468 119.630 120.300 -0.335 0.000 2.509 316 Y HA 0.601 5.094 4.550 -0.095 0.000 0.341 316 Y C 0.965 176.846 175.900 -0.031 0.000 1.038 316 Y CA -0.818 57.167 58.100 -0.192 0.000 1.089 316 Y CB 1.782 40.102 38.460 -0.232 0.000 1.241 316 Y HN 0.401 nan 8.280 nan 0.000 0.468 317 I N 2.290 122.873 120.570 0.021 0.000 2.668 317 I HA -0.149 3.965 4.170 -0.094 0.000 0.285 317 I C 0.453 176.510 176.117 -0.101 0.000 1.168 317 I CA 0.265 61.403 61.300 -0.270 0.000 1.424 317 I CB 0.378 38.202 38.000 -0.293 0.000 1.377 317 I HN 0.814 nan 8.210 nan 0.000 0.560 318 c N 3.522 122.043 118.600 -0.132 0.000 2.468 318 c HA -0.054 4.459 4.570 -0.094 0.000 0.277 318 c C 1.776 175.823 174.090 -0.072 0.000 1.400 318 c CA 0.030 56.325 56.329 -0.056 0.000 1.770 318 c CB -0.838 41.651 42.510 -0.035 0.000 1.905 318 c HN 0.857 nan 8.230 nan 0.000 0.519 319 S N 0.874 116.507 115.700 -0.112 0.000 2.558 319 S HA 0.231 4.644 4.470 -0.094 0.000 0.293 319 S C 1.348 175.768 174.600 -0.298 0.000 1.292 319 S CA 0.509 58.606 58.200 -0.173 0.000 1.063 319 S CB 0.616 63.708 63.200 -0.180 0.000 0.831 319 S HN 0.627 nan 8.310 nan 0.000 0.499 320 G N 3.244 111.808 108.800 -0.394 0.000 2.848 320 G HA2 0.073 3.976 3.960 -0.094 0.000 0.208 320 G HA3 0.073 3.976 3.960 -0.094 0.000 0.208 320 G C 0.224 174.481 174.900 -1.072 0.000 1.152 320 G CA -0.053 44.557 45.100 -0.817 0.000 0.789 320 G HN 0.643 nan 8.290 nan 0.000 0.531 321 V N 2.687 122.246 119.914 -0.592 0.000 2.287 321 V HA 0.231 4.294 4.120 -0.094 0.000 0.246 321 V C -0.294 175.569 176.094 -0.385 0.000 1.165 321 V CA -0.864 61.177 62.300 -0.431 0.000 1.088 321 V CB -0.905 30.753 31.823 -0.275 0.000 1.242 321 V HN 0.112 nan 8.190 nan 0.000 0.497 322 F N 2.332 122.225 119.950 -0.094 0.000 2.484 322 F HA 0.428 4.898 4.527 -0.094 0.000 0.360 322 F C 1.535 177.263 175.800 -0.119 0.000 1.101 322 F CA -0.116 57.828 58.000 -0.095 0.000 1.251 322 F CB 0.803 39.758 39.000 -0.075 0.000 1.132 322 F HN 0.416 nan 8.300 nan 0.000 0.570 323 G N 0.700 109.545 108.800 0.076 0.000 2.796 323 G HA2 -0.050 3.854 3.960 -0.094 0.000 0.210 323 G HA3 -0.050 3.854 3.960 -0.094 0.000 0.210 323 G C 0.264 175.139 174.900 -0.042 0.000 1.146 323 G CA 0.046 45.115 45.100 -0.052 0.000 0.779 323 G HN 0.518 nan 8.290 nan 0.000 0.535 324 D N 0.108 120.514 120.400 0.010 0.000 2.411 324 D HA 0.214 4.797 4.640 -0.094 0.000 0.251 324 D C -0.594 175.717 176.300 0.019 0.000 1.201 324 D CA -0.480 53.525 54.000 0.007 0.000 0.996 324 D CB 0.762 41.569 40.800 0.011 0.000 1.101 324 D HN 0.060 nan 8.370 nan 0.000 0.504 325 N N 0.728 119.452 118.700 0.040 0.000 2.500 325 N HA 0.255 4.939 4.740 -0.094 0.000 0.291 325 N C -2.959 172.591 175.510 0.066 0.000 1.092 325 N CA -1.305 51.780 53.050 0.058 0.000 0.890 325 N CB 2.502 41.045 38.487 0.093 0.000 1.466 325 N HN 0.137 nan 8.380 nan 0.000 0.507 326 P HA 0.342 nan 4.420 nan 0.000 0.277 326 P C -0.933 176.363 177.300 -0.006 0.000 1.271 326 P CA -0.136 62.980 63.100 0.027 0.000 0.795 326 P CB 1.372 33.084 31.700 0.020 0.000 1.101 327 R N -1.869 118.619 120.500 -0.019 0.000 2.712 327 R HA 0.616 4.900 4.340 -0.094 0.000 0.272 327 R C -3.066 173.196 176.300 -0.063 0.000 1.032 327 R CA -1.962 54.098 56.100 -0.066 0.000 0.874 327 R CB 0.326 30.628 30.300 0.003 0.000 1.256 327 R HN 0.150 nan 8.270 nan 0.000 0.468 328 P HA 0.131 nan 4.420 nan 0.000 0.277 328 P C -0.825 176.543 177.300 0.113 0.000 1.271 328 P CA -0.571 62.496 63.100 -0.054 0.000 0.795 328 P CB 0.370 31.974 31.700 -0.161 0.000 1.101 329 N N 0.550 119.316 118.700 0.110 0.000 2.416 329 N HA 0.016 4.699 4.740 -0.094 0.000 0.246 329 N C -0.089 175.567 175.510 0.244 0.000 1.260 329 N CA 0.335 53.467 53.050 0.137 0.000 0.897 329 N CB -0.298 38.236 38.487 0.077 0.000 1.110 329 N HN 0.357 nan 8.380 nan 0.000 0.439 330 D N -0.075 120.405 120.400 0.133 0.000 2.472 330 D HA 0.319 4.902 4.640 -0.094 0.000 0.237 330 D C 0.942 177.247 176.300 0.009 0.000 1.141 330 D CA 0.633 54.618 54.000 -0.025 0.000 0.875 330 D CB 0.717 41.465 40.800 -0.086 0.000 1.192 330 D HN 0.613 nan 8.370 nan 0.000 0.450 331 G N 0.382 109.124 108.800 -0.097 0.000 2.635 331 G HA2 0.228 4.132 3.960 -0.094 0.000 0.194 331 G HA3 0.228 4.132 3.960 -0.094 0.000 0.194 331 G C -1.022 173.842 174.900 -0.059 0.000 1.198 331 G CA -0.548 44.555 45.100 0.005 0.000 0.972 331 G HN 0.351 nan 8.290 nan 0.000 0.520 332 T N 1.213 115.797 114.554 0.050 0.000 2.761 332 T HA 0.544 4.838 4.350 -0.094 0.000 0.296 332 T C 0.824 175.599 174.700 0.124 0.000 0.934 332 T CA 0.537 62.652 62.100 0.026 0.000 1.091 332 T CB 0.910 69.791 68.868 0.021 0.000 0.896 332 T HN 0.861 nan 8.240 nan 0.000 0.515 340 P HA 0.319 nan 4.420 nan 0.000 0.271 340 P C -0.094 176.773 177.300 -0.721 0.000 1.226 340 P CA 0.003 62.305 63.100 -1.329 0.000 0.765 340 P CB 1.415 32.380 31.700 -1.226 0.000 0.835 341 V N 4.202 123.813 119.914 -0.505 0.000 2.389 341 V HA -0.005 4.059 4.120 -0.094 0.000 0.264 341 V C 2.013 177.866 176.094 -0.402 0.000 1.049 341 V CA 0.524 62.580 62.300 -0.407 0.000 0.932 341 V CB 0.242 31.821 31.823 -0.407 0.000 1.011 341 V HN 0.689 nan 8.190 nan 0.000 0.475 342 S N 3.107 118.580 115.700 -0.378 0.000 2.406 342 S HA -0.041 4.372 4.470 -0.094 0.000 0.228 342 S C 1.051 175.504 174.600 -0.246 0.000 1.020 342 S CA 0.302 58.309 58.200 -0.322 0.000 0.965 342 S CB -0.105 62.913 63.200 -0.303 0.000 0.798 342 S HN 0.566 nan 8.310 nan 0.000 0.488 343 S N 2.802 118.346 115.700 -0.261 0.000 2.533 343 S HA 0.277 4.691 4.470 -0.094 0.000 0.282 343 S C 0.331 174.798 174.600 -0.222 0.000 1.304 343 S CA -0.156 57.942 58.200 -0.170 0.000 1.063 343 S CB -0.120 62.957 63.200 -0.205 0.000 0.881 343 S HN 0.659 nan 8.310 nan 0.000 0.493 344 N N 0.816 119.430 118.700 -0.144 0.000 2.693 344 N HA -0.197 4.486 4.740 -0.094 0.000 0.249 344 N C 0.939 176.387 175.510 -0.103 0.000 1.119 344 N CA 0.787 53.773 53.050 -0.107 0.000 0.717 344 N CB -1.213 37.211 38.487 -0.105 0.000 1.071 344 N HN 0.740 nan 8.380 nan 0.000 0.555 345 G N -0.485 108.247 108.800 -0.113 0.000 2.403 345 G HA2 0.190 4.094 3.960 -0.094 0.000 0.216 345 G HA3 0.190 4.094 3.960 -0.094 0.000 0.216 345 G C 0.734 175.620 174.900 -0.023 0.000 1.154 345 G CA 0.513 45.557 45.100 -0.094 0.000 0.784 345 G HN 0.666 nan 8.290 nan 0.000 0.538 346 A N -0.044 122.774 122.820 -0.005 0.000 2.507 346 A HA 0.429 4.693 4.320 -0.094 0.000 0.235 346 A C 0.858 178.460 177.584 0.031 0.000 1.070 346 A CA 0.483 52.538 52.037 0.029 0.000 0.768 346 A CB -0.117 18.903 19.000 0.034 0.000 1.011 346 A HN 0.696 nan 8.150 nan 0.000 0.502 347 N N -1.422 117.307 118.700 0.048 0.000 6.832 347 N HA 0.061 4.744 4.740 -0.094 0.000 0.417 347 N C -0.184 175.370 175.510 0.073 0.000 0.938 347 N CA 2.320 55.408 53.050 0.063 0.000 1.317 347 N CB -1.119 37.400 38.487 0.054 0.000 0.820 347 N HN 2.294 nan 8.380 nan 0.000 0.305 348 G N -1.045 107.808 108.800 0.088 0.000 2.323 348 G HA2 0.533 4.436 3.960 -0.094 0.000 0.291 348 G HA3 0.533 4.436 3.960 -0.094 0.000 0.291 348 G C -1.540 173.424 174.900 0.108 0.000 1.278 348 G CA -0.066 45.084 45.100 0.083 0.000 0.860 348 G HN 0.928 nan 8.290 nan 0.000 0.504 349 I N -0.127 120.486 120.570 0.072 0.000 2.827 349 I HA 0.520 4.633 4.170 -0.094 0.000 0.298 349 I C -0.218 175.821 176.117 -0.131 0.000 1.235 349 I CA -0.972 60.367 61.300 0.065 0.000 1.021 349 I CB 2.136 40.233 38.000 0.162 0.000 1.259 349 I HN 0.674 nan 8.210 nan 0.000 0.427 350 K N 4.355 124.428 120.400 -0.546 0.000 2.448 350 K HA 0.487 4.750 4.320 -0.094 0.000 0.278 350 K C -0.300 176.184 176.600 -0.194 0.000 1.009 350 K CA 0.545 56.535 56.287 -0.495 0.000 0.995 350 K CB 0.652 32.620 32.500 -0.887 0.000 0.917 350 K HN 0.818 nan 8.250 nan 0.000 0.481 351 G N 2.311 111.068 108.800 -0.071 0.000 2.682 351 G HA2 0.618 4.522 3.960 -0.094 0.000 0.303 351 G HA3 0.618 4.522 3.960 -0.094 0.000 0.303 351 G C -1.667 173.280 174.900 0.078 0.000 1.341 351 G CA -0.821 44.289 45.100 0.017 0.000 0.784 351 G HN 0.645 nan 8.290 nan 0.000 0.497 352 F N -1.831 118.046 119.950 -0.122 0.000 2.711 352 F HA 0.901 5.370 4.527 -0.096 0.000 0.313 352 F C -0.616 175.090 175.800 -0.156 0.000 1.141 352 F CA -1.280 56.625 58.000 -0.159 0.000 0.941 352 F CB 1.620 40.453 39.000 -0.278 0.000 1.349 352 F HN 0.625 nan 8.300 nan 0.000 0.464 353 S N 0.145 115.754 115.700 -0.151 0.000 2.565 353 S HA 0.709 5.123 4.470 -0.094 0.000 0.269 353 S C -2.019 172.587 174.600 0.009 0.000 1.153 353 S CA -0.643 57.482 58.200 -0.124 0.000 0.835 353 S CB 1.625 64.873 63.200 0.079 0.000 1.122 353 S HN 0.533 nan 8.310 nan 0.000 0.462 354 F N 1.737 121.937 119.950 0.417 0.000 2.467 354 F HA 0.537 5.008 4.527 -0.093 0.000 0.336 354 F C 0.519 176.493 175.800 0.289 0.000 1.123 354 F CA -0.683 57.477 58.000 0.267 0.000 0.964 354 F CB 1.253 40.401 39.000 0.246 0.000 1.136 354 F HN 0.357 nan 8.300 nan 0.000 0.447 355 R N 3.158 123.731 120.500 0.121 0.000 2.265 355 R HA 0.335 4.618 4.340 -0.094 0.000 0.314 355 R C -1.847 174.357 176.300 -0.160 0.000 1.053 355 R CA -0.270 55.653 56.100 -0.294 0.000 0.931 355 R CB 0.414 29.934 30.300 -1.301 0.000 1.024 355 R HN 0.665 nan 8.270 nan 0.000 0.457 356 Y N 5.511 125.878 120.300 0.112 0.000 2.447 356 Y HA 0.189 4.682 4.550 -0.095 0.000 0.325 356 Y C 0.186 176.141 175.900 0.091 0.000 0.976 356 Y CA -0.313 57.874 58.100 0.145 0.000 1.280 356 Y CB 1.007 39.653 38.460 0.310 0.000 1.104 356 Y HN 0.899 nan 8.280 nan 0.000 0.486 357 D N 0.581 121.018 120.400 0.063 0.000 3.798 357 D HA -0.334 4.249 4.640 -0.094 0.000 0.150 357 D C 0.146 176.441 176.300 -0.008 0.000 0.953 357 D CA 1.398 55.421 54.000 0.038 0.000 1.089 357 D CB -0.465 40.411 40.800 0.127 0.000 0.535 357 D HN 0.570 nan 8.370 nan 0.000 0.563 358 N N 1.176 119.914 118.700 0.064 0.000 2.336 358 N HA 0.348 5.032 4.740 -0.094 0.000 0.189 358 N C 0.592 176.167 175.510 0.109 0.000 1.113 358 N CA 0.770 53.877 53.050 0.095 0.000 0.858 358 N CB 0.651 39.192 38.487 0.089 0.000 0.970 358 N HN 0.409 nan 8.380 nan 0.000 0.471 359 G N -0.625 108.231 108.800 0.094 0.000 2.511 359 G HA2 0.611 4.515 3.960 -0.094 0.000 0.316 359 G HA3 0.611 4.515 3.960 -0.094 0.000 0.316 359 G C -1.180 173.777 174.900 0.094 0.000 1.210 359 G CA -0.403 44.634 45.100 -0.106 0.000 0.969 359 G HN 0.043 nan 8.290 nan 0.000 0.492 360 V N -0.479 119.361 119.914 -0.123 0.000 2.891 360 V HA 0.564 4.628 4.120 -0.094 0.000 0.304 360 V C -1.848 174.432 176.094 0.310 0.000 1.171 360 V CA -1.057 61.424 62.300 0.301 0.000 0.943 360 V CB 1.894 33.940 31.823 0.372 0.000 1.037 360 V HN 0.759 nan 8.190 nan 0.000 0.427 361 W N 6.261 127.947 121.300 0.643 0.000 2.331 361 W HA 0.691 5.293 4.660 -0.096 0.000 0.306 361 W C -0.079 176.551 176.519 0.186 0.000 1.162 361 W CA -0.272 57.395 57.345 0.537 0.000 1.232 361 W CB 1.390 31.322 29.460 0.786 0.000 1.235 361 W HN 0.394 nan 8.180 nan 0.000 0.479 362 I N 3.846 124.532 120.570 0.193 0.000 2.354 362 I HA 0.443 4.557 4.170 -0.094 0.000 0.292 362 I C 0.837 176.719 176.117 -0.392 0.000 0.989 362 I CA -0.548 60.654 61.300 -0.164 0.000 1.188 362 I CB 1.153 39.034 38.000 -0.199 0.000 1.342 362 I HN 0.457 nan 8.210 nan 0.000 0.457 363 G N 6.039 114.324 108.800 -0.859 0.000 2.348 363 G HA2 0.746 4.649 3.960 -0.094 0.000 0.312 363 G HA3 0.746 4.649 3.960 -0.094 0.000 0.312 363 G C -0.718 173.609 174.900 -0.955 0.000 1.126 363 G CA -0.470 44.024 45.100 -1.009 0.000 0.865 363 G HN 0.757 nan 8.290 nan 0.000 0.474 364 R N -0.110 119.629 120.500 -1.269 0.000 2.716 364 R HA 0.637 4.921 4.340 -0.094 0.000 0.271 364 R C -0.150 175.674 176.300 -0.794 0.000 1.028 364 R CA -0.776 54.852 56.100 -0.787 0.000 0.883 364 R CB 0.425 30.469 30.300 -0.426 0.000 1.250 364 R HN 0.584 nan 8.270 nan 0.000 0.465 365 T N -0.836 113.574 114.554 -0.240 0.000 2.856 365 T HA 0.169 4.463 4.350 -0.094 0.000 0.306 365 T C 0.696 175.341 174.700 -0.091 0.000 1.062 365 T CA -0.440 61.645 62.100 -0.024 0.000 1.083 365 T CB 1.012 69.947 68.868 0.112 0.000 0.984 365 T HN 0.692 nan 8.240 nan 0.000 0.542 366 K N 0.327 120.718 120.400 -0.015 0.000 2.137 366 K HA 0.088 4.352 4.320 -0.094 0.000 0.202 366 K C 1.429 178.027 176.600 -0.003 0.000 1.052 366 K CA 0.283 56.554 56.287 -0.027 0.000 0.961 366 K CB 0.006 32.507 32.500 0.001 0.000 0.741 366 K HN 0.603 nan 8.250 nan 0.000 0.452 367 S N 0.715 116.431 115.700 0.027 0.000 2.565 367 S HA 0.008 4.422 4.470 -0.094 0.000 0.276 367 S C 1.170 175.795 174.600 0.041 0.000 1.326 367 S CA -0.365 57.858 58.200 0.037 0.000 1.045 367 S CB 1.148 64.384 63.200 0.060 0.000 0.918 367 S HN 0.381 nan 8.310 nan 0.000 0.505 368 T N 0.589 115.165 114.554 0.038 0.000 3.081 368 T HA 0.049 4.343 4.350 -0.094 0.000 0.255 368 T C 1.365 176.091 174.700 0.043 0.000 1.113 368 T CA 0.829 62.952 62.100 0.038 0.000 1.082 368 T CB -0.205 68.685 68.868 0.036 0.000 0.939 368 T HN 0.620 nan 8.240 nan 0.000 0.506 369 S N -0.817 114.916 115.700 0.056 0.000 2.619 369 S HA 0.402 4.815 4.470 -0.094 0.000 0.238 369 S C 0.651 175.307 174.600 0.094 0.000 1.068 369 S CA -0.401 57.837 58.200 0.062 0.000 0.926 369 S CB 0.302 63.533 63.200 0.051 0.000 0.864 369 S HN 0.320 nan 8.310 nan 0.000 0.493 370 S N 0.717 116.491 115.700 0.124 0.000 2.600 370 S HA 0.556 4.969 4.470 -0.094 0.000 0.300 370 S C -0.694 174.043 174.600 0.228 0.000 1.087 370 S CA -0.839 57.479 58.200 0.197 0.000 0.965 370 S CB 1.250 64.592 63.200 0.237 0.000 1.089 370 S HN 0.360 nan 8.310 nan 0.000 0.496 371 R N 2.302 122.984 120.500 0.303 0.000 4.164 371 R HA 0.298 4.581 4.340 -0.094 0.000 0.195 371 R C -0.715 175.843 176.300 0.430 0.000 1.712 371 R CA -0.016 56.280 56.100 0.326 0.000 1.457 371 R CB -0.092 30.382 30.300 0.291 0.000 1.387 371 R HN 0.291 nan 8.270 nan 0.000 0.785 372 S N 0.314 116.190 115.700 0.294 0.000 2.521 372 S HA 0.710 5.124 4.470 -0.094 0.000 0.295 372 S C 0.028 174.711 174.600 0.138 0.000 1.098 372 S CA -0.420 57.885 58.200 0.175 0.000 0.999 372 S CB 2.172 65.372 63.200 -0.001 0.000 1.034 372 S HN 0.763 nan 8.310 nan 0.000 0.483 373 G N 1.391 110.274 108.800 0.137 0.000 2.846 373 G HA2 0.014 3.918 3.960 -0.094 0.000 0.660 373 G HA3 0.014 3.918 3.960 -0.094 0.000 0.660 373 G C -1.179 173.900 174.900 0.300 0.000 1.464 373 G CA -0.478 44.718 45.100 0.159 0.000 0.891 373 G HN 0.859 nan 8.290 nan 0.000 0.552 374 F N 0.591 120.595 119.950 0.089 0.000 2.665 374 F HA 0.635 5.103 4.527 -0.098 0.000 0.308 374 F C -0.520 175.308 175.800 0.048 0.000 1.112 374 F CA 0.079 58.126 58.000 0.078 0.000 0.972 374 F CB 1.864 40.952 39.000 0.146 0.000 1.295 374 F HN 1.080 nan 8.300 nan 0.000 0.440 375 E N 4.755 124.691 120.200 -0.441 0.000 2.390 375 E HA 0.491 4.785 4.350 -0.094 0.000 0.280 375 E C -1.987 174.370 176.600 -0.404 0.000 0.992 375 E CA -1.186 55.077 56.400 -0.230 0.000 0.790 375 E CB 2.222 31.824 29.700 -0.164 0.000 1.248 375 E HN 0.374 nan 8.360 nan 0.000 0.447 376 M N 2.537 122.054 119.600 -0.139 0.000 2.205 376 M HA 0.488 4.912 4.480 -0.094 0.000 0.344 376 M C -0.743 175.686 176.300 0.215 0.000 1.085 376 M CA -0.645 54.630 55.300 -0.041 0.000 1.001 376 M CB 0.790 33.369 32.600 -0.035 0.000 1.626 376 M HN 0.616 nan 8.290 nan 0.000 0.442 377 I N 2.590 123.235 120.570 0.125 0.000 2.406 377 I HA 0.324 4.437 4.170 -0.094 0.000 0.290 377 I C -0.823 175.246 176.117 -0.080 0.000 0.999 377 I CA -0.566 60.678 61.300 -0.092 0.000 1.124 377 I CB 1.993 39.694 38.000 -0.498 0.000 1.289 377 I HN 0.710 nan 8.210 nan 0.000 0.441 378 W N 7.840 128.780 121.300 -0.600 0.000 2.308 378 W HA 0.276 4.879 4.660 -0.095 0.000 0.311 378 W C -1.128 175.154 176.519 -0.394 0.000 1.088 378 W CA -0.314 56.424 57.345 -1.012 0.000 1.309 378 W CB 1.172 29.663 29.460 -1.614 0.000 1.229 378 W HN 0.469 nan 8.180 nan 0.000 0.427 379 D N 9.178 128.990 120.400 -0.979 0.000 2.460 379 D HA 0.191 4.775 4.640 -0.094 0.000 0.232 379 D C -1.349 174.222 176.300 -1.215 0.000 1.079 379 D CA -2.449 51.085 54.000 -0.776 0.000 0.864 379 D CB 1.915 42.486 40.800 -0.380 0.000 1.048 379 D HN 0.188 nan 8.370 nan 0.000 0.523 380 P HA -0.066 nan 4.420 nan 0.000 0.230 380 P C 0.298 177.353 177.300 -0.409 0.000 1.158 380 P CA 0.602 63.134 63.100 -0.947 0.000 0.769 380 P CB 0.296 31.797 31.700 -0.333 0.000 0.807 381 N N -1.443 117.070 118.700 -0.311 0.000 2.241 381 N HA 0.088 4.772 4.740 -0.094 0.000 0.238 381 N C 1.416 176.870 175.510 -0.093 0.000 1.244 381 N CA -0.128 52.841 53.050 -0.136 0.000 0.880 381 N CB -0.991 37.445 38.487 -0.086 0.000 1.179 381 N HN -0.084 nan 8.380 nan 0.000 0.513 382 G N -0.766 107.944 108.800 -0.150 0.000 2.650 382 G HA2 -0.147 3.757 3.960 -0.094 0.000 0.214 382 G HA3 -0.147 3.757 3.960 -0.094 0.000 0.214 382 G C 0.750 175.662 174.900 0.021 0.000 1.136 382 G CA -0.182 44.858 45.100 -0.099 0.000 0.789 382 G HN 0.371 nan 8.290 nan 0.000 0.536 383 W N 1.891 123.134 121.300 -0.095 0.000 2.409 383 W HA -0.104 4.500 4.660 -0.094 0.000 0.299 383 W C 2.048 178.573 176.519 0.010 0.000 1.203 383 W CA 1.985 59.300 57.345 -0.049 0.000 1.298 383 W CB 0.093 29.506 29.460 -0.079 0.000 1.127 383 W HN 0.304 nan 8.180 nan 0.000 0.528 384 T N -2.767 111.888 114.554 0.168 0.000 2.975 384 T HA 0.129 4.423 4.350 -0.094 0.000 0.257 384 T C 0.105 174.836 174.700 0.050 0.000 1.003 384 T CA -0.065 62.107 62.100 0.120 0.000 0.932 384 T CB 0.445 69.416 68.868 0.172 0.000 1.087 384 T HN -0.253 nan 8.240 nan 0.000 0.512 385 E N 2.128 122.336 120.200 0.015 0.000 2.207 385 E HA 0.411 4.704 4.350 -0.094 0.000 0.270 385 E C 0.462 177.035 176.600 -0.045 0.000 0.927 385 E CA -0.398 55.993 56.400 -0.015 0.000 0.799 385 E CB 1.768 31.452 29.700 -0.026 0.000 1.172 385 E HN 0.331 nan 8.360 nan 0.000 0.404 386 T N -2.866 111.660 114.554 -0.047 0.000 3.069 386 T HA 0.042 4.335 4.350 -0.094 0.000 0.252 386 T C 0.287 174.934 174.700 -0.088 0.000 1.053 386 T CA -0.354 61.709 62.100 -0.062 0.000 0.964 386 T CB -0.421 68.425 68.868 -0.037 0.000 1.005 386 T HN 0.420 nan 8.240 nan 0.000 0.532 387 D N 1.780 122.127 120.400 -0.088 0.000 2.361 387 D HA 0.202 4.785 4.640 -0.094 0.000 0.239 387 D C 1.010 177.228 176.300 -0.137 0.000 1.200 387 D CA -0.177 53.764 54.000 -0.099 0.000 0.915 387 D CB 0.698 41.447 40.800 -0.085 0.000 1.170 387 D HN 0.172 nan 8.370 nan 0.000 0.444 388 S N -1.023 114.598 115.700 -0.132 0.000 2.572 388 S HA 0.173 4.586 4.470 -0.094 0.000 0.228 388 S C 0.082 174.644 174.600 -0.064 0.000 0.963 388 S CA -0.807 57.311 58.200 -0.137 0.000 0.939 388 S CB -0.358 62.756 63.200 -0.142 0.000 0.804 388 S HN 0.333 nan 8.310 nan 0.000 0.480 389 S N 2.493 118.132 115.700 -0.102 0.000 2.565 389 S HA 0.672 5.086 4.470 -0.094 0.000 0.276 389 S C -0.374 174.173 174.600 -0.088 0.000 1.326 389 S CA -0.615 57.489 58.200 -0.161 0.000 1.045 389 S CB 0.137 63.238 63.200 -0.166 0.000 0.918 389 S HN 0.614 nan 8.310 nan 0.000 0.505 390 F N -0.986 118.861 119.950 -0.172 0.000 2.685 390 F HA 0.687 5.158 4.527 -0.093 0.000 0.315 390 F C 0.629 176.334 175.800 -0.158 0.000 1.126 390 F CA -1.006 56.862 58.000 -0.220 0.000 0.950 390 F CB 0.959 39.828 39.000 -0.219 0.000 1.360 390 F HN 0.444 nan 8.300 nan 0.000 0.469 391 S N -0.576 115.173 115.700 0.081 0.000 2.524 391 S HA 0.548 4.961 4.470 -0.094 0.000 0.222 391 S C -0.062 174.668 174.600 0.216 0.000 1.040 391 S CA 0.345 58.584 58.200 0.065 0.000 0.915 391 S CB 0.181 63.417 63.200 0.060 0.000 0.831 391 S HN 0.533 nan 8.310 nan 0.000 0.492 395 Q N 3.637 123.613 119.800 0.293 0.000 2.325 395 Q HA 0.273 4.557 4.340 -0.094 0.000 0.270 395 Q C -1.223 174.918 176.000 0.235 0.000 1.020 395 Q CA -0.813 55.174 55.803 0.305 0.000 0.785 395 Q CB 1.546 30.536 28.738 0.420 0.000 1.259 395 Q HN 0.498 nan 8.270 nan 0.000 0.452 396 D N 4.296 124.836 120.400 0.233 0.000 2.345 396 D HA 0.124 4.707 4.640 -0.094 0.000 0.247 396 D C 0.649 177.137 176.300 0.314 0.000 1.108 396 D CA 0.035 54.166 54.000 0.217 0.000 0.894 396 D CB 1.235 42.149 40.800 0.191 0.000 1.203 396 D HN 0.533 nan 8.370 nan 0.000 0.430 397 I N 0.494 121.256 120.570 0.320 0.000 4.033 397 I HA 0.067 4.181 4.170 -0.094 0.000 0.296 397 I C 0.289 176.707 176.117 0.503 0.000 1.210 397 I CA 0.503 62.074 61.300 0.453 0.000 1.341 397 I CB 0.418 38.645 38.000 0.378 0.000 1.369 397 I HN 0.070 nan 8.210 nan 0.000 0.453 398 V N 1.427 121.558 119.914 0.362 0.000 2.733 398 V HA 0.655 4.718 4.120 -0.094 0.000 0.306 398 V C 0.041 176.221 176.094 0.144 0.000 1.084 398 V CA -1.209 61.246 62.300 0.258 0.000 0.905 398 V CB 1.827 33.831 31.823 0.302 0.000 1.010 398 V HN 0.250 nan 8.190 nan 0.000 0.424 399 A N 3.539 126.385 122.820 0.044 0.000 2.483 399 A HA 0.386 4.649 4.320 -0.094 0.000 0.238 399 A C 1.247 178.825 177.584 -0.010 0.000 1.070 399 A CA 0.113 52.149 52.037 -0.001 0.000 0.770 399 A CB 0.030 18.994 19.000 -0.060 0.000 1.008 399 A HN 1.028 nan 8.150 nan 0.000 0.497 400 I N 1.415 121.973 120.570 -0.019 0.000 2.530 400 I HA -0.203 3.911 4.170 -0.094 0.000 0.257 400 I C 2.180 178.222 176.117 -0.125 0.000 1.179 400 I CA 1.965 63.240 61.300 -0.042 0.000 1.440 400 I CB 0.047 38.031 38.000 -0.026 0.000 1.087 400 I HN 0.850 nan 8.210 nan 0.000 0.440 401 T N -2.829 111.642 114.554 -0.139 0.000 3.148 401 T HA 0.086 4.380 4.350 -0.094 0.000 0.253 401 T C 0.463 174.967 174.700 -0.326 0.000 1.134 401 T CA -0.118 61.854 62.100 -0.213 0.000 1.051 401 T CB -0.299 68.483 68.868 -0.144 0.000 0.959 401 T HN 0.197 nan 8.240 nan 0.000 0.525 402 D N 0.099 120.328 120.400 -0.285 0.000 2.457 402 D HA 0.280 4.863 4.640 -0.094 0.000 0.240 402 D C -0.850 175.303 176.300 -0.245 0.000 1.041 402 D CA -0.687 53.136 54.000 -0.296 0.000 0.861 402 D CB 1.484 42.230 40.800 -0.089 0.000 1.394 402 D HN 0.357 nan 8.370 nan 0.000 0.473 403 W N 1.343 122.695 121.300 0.086 0.000 2.190 403 W HA 0.172 4.813 4.660 -0.031 0.000 0.330 403 W C 1.424 178.028 176.519 0.142 0.000 1.299 403 W CA -0.280 57.126 57.345 0.103 0.000 1.215 403 W CB 0.730 30.240 29.460 0.084 0.000 1.147 403 W HN 0.300 nan 8.180 nan 0.000 0.563 404 S N 1.827 117.798 115.700 0.452 0.000 3.986 404 S HA 0.983 5.396 4.470 -0.094 0.000 0.228 404 S C 0.231 175.038 174.600 0.345 0.000 1.044 404 S CA -0.125 58.292 58.200 0.363 0.000 1.556 404 S CB 1.244 64.675 63.200 0.384 0.000 1.056 404 S HN 0.985 nan 8.310 nan 0.000 0.715 405 G N -0.861 108.146 108.800 0.345 0.000 2.368 405 G HA2 0.328 4.232 3.960 -0.094 0.000 0.269 405 G HA3 0.328 4.232 3.960 -0.094 0.000 0.269 405 G C -1.745 173.434 174.900 0.465 0.000 1.291 405 G CA -0.840 44.477 45.100 0.363 0.000 0.903 405 G HN 0.547 nan 8.290 nan 0.000 0.483 406 Y N 1.380 121.846 120.300 0.276 0.000 2.757 406 Y HA 0.439 4.934 4.550 -0.092 0.000 0.344 406 Y C 1.380 177.367 175.900 0.145 0.000 1.263 406 Y CA 0.077 58.347 58.100 0.285 0.000 1.493 406 Y CB 0.814 39.547 38.460 0.454 0.000 1.342 406 Y HN 0.881 nan 8.280 nan 0.000 0.627 407 S N 0.235 115.908 115.700 -0.046 0.000 2.588 407 S HA 0.950 5.364 4.470 -0.094 0.000 0.275 407 S C -0.501 173.571 174.600 -0.880 0.000 1.130 407 S CA -0.378 57.487 58.200 -0.558 0.000 0.855 407 S CB 2.220 65.374 63.200 -0.076 0.000 1.116 407 S HN 1.011 nan 8.310 nan 0.000 0.472 408 G N 0.460 108.287 108.800 -1.622 0.000 2.692 408 G HA2 0.622 4.525 3.960 -0.094 0.000 0.291 408 G HA3 0.622 4.525 3.960 -0.094 0.000 0.291 408 G C -0.749 173.636 174.900 -0.858 0.000 1.423 408 G CA -0.396 44.157 45.100 -0.912 0.000 0.843 408 G HN 1.351 nan 8.290 nan 0.000 0.486 409 S N -0.816 114.672 115.700 -0.354 0.000 2.601 409 S HA 0.830 5.243 4.470 -0.094 0.000 0.271 409 S C -0.428 174.408 174.600 0.394 0.000 1.305 409 S CA -0.425 57.680 58.200 -0.158 0.000 1.022 409 S CB 0.871 64.008 63.200 -0.105 0.000 0.940 409 S HN 1.496 nan 8.310 nan 0.000 0.525 410 F N -0.324 119.800 119.950 0.290 0.000 2.626 410 F HA 0.811 5.281 4.527 -0.095 0.000 0.311 410 F C -0.391 175.570 175.800 0.269 0.000 1.088 410 F CA -1.204 56.995 58.000 0.332 0.000 0.949 410 F CB 0.598 39.828 39.000 0.382 0.000 1.322 410 F HN 0.592 nan 8.300 nan 0.000 0.461 411 V N -0.038 120.073 119.914 0.329 0.000 5.546 411 V HA 0.730 4.794 4.120 -0.094 0.000 0.279 411 V C 0.532 176.730 176.094 0.172 0.000 1.521 411 V CA 0.111 62.482 62.300 0.118 0.000 0.732 411 V CB 0.464 32.379 31.823 0.154 0.000 1.397 411 V HN 1.820 nan 8.190 nan 0.000 0.420 412 L N -1.738 119.523 121.223 0.064 0.000 2.057 412 L HA -0.200 4.083 4.340 -0.094 0.000 0.489 412 L C 1.527 178.415 176.870 0.030 0.000 0.713 412 L CA 3.117 57.984 54.840 0.045 0.000 3.232 412 L CB -1.914 40.172 42.059 0.044 0.000 0.661 412 L HN 1.242 nan 8.230 nan 0.000 0.772 413 T N -2.600 111.968 114.554 0.023 0.000 3.044 413 T HA 0.493 4.787 4.350 -0.094 0.000 0.255 413 T C 1.827 176.531 174.700 0.006 0.000 1.073 413 T CA 1.201 63.307 62.100 0.009 0.000 1.125 413 T CB 0.312 69.175 68.868 -0.008 0.000 0.908 413 T HN 1.946 nan 8.240 nan 0.000 0.480 414 G N 1.438 110.244 108.800 0.010 0.000 2.179 414 G HA2 -0.229 3.675 3.960 -0.094 0.000 0.260 414 G HA3 -0.229 3.675 3.960 -0.094 0.000 0.260 414 G C 0.059 174.958 174.900 -0.002 0.000 0.977 414 G CA 0.355 45.459 45.100 0.007 0.000 0.641 414 G HN 0.644 nan 8.290 nan 0.000 0.533 415 L N 0.645 121.862 121.223 -0.009 0.000 2.475 415 L HA 0.436 4.720 4.340 -0.094 0.000 0.250 415 L C 1.359 178.222 176.870 -0.012 0.000 1.224 415 L CA 0.191 55.021 54.840 -0.017 0.000 0.821 415 L CB 0.297 42.338 42.059 -0.031 0.000 1.141 415 L HN 0.272 nan 8.230 nan 0.000 0.494 416 D N -1.284 119.106 120.400 -0.016 0.000 2.463 416 D HA 0.140 4.724 4.640 -0.094 0.000 0.224 416 D C -0.256 176.035 176.300 -0.015 0.000 1.174 416 D CA -0.337 53.656 54.000 -0.012 0.000 0.829 416 D CB -0.157 40.636 40.800 -0.011 0.000 0.993 416 D HN 0.471 nan 8.370 nan 0.000 0.497 417 c N -2.355 116.232 118.600 -0.023 0.000 3.171 417 c HA 0.786 5.299 4.570 -0.094 0.000 0.308 417 c C -0.288 173.781 174.090 -0.034 0.000 1.334 417 c CA -1.357 54.955 56.329 -0.028 0.000 1.473 417 c CB 0.670 43.159 42.510 -0.035 0.000 1.866 417 c HN 0.182 nan 8.230 nan 0.000 0.465 418 M N 2.539 122.116 119.600 -0.038 0.000 2.120 418 M HA 0.403 4.827 4.480 -0.094 0.000 0.354 418 M C 0.214 176.454 176.300 -0.099 0.000 1.287 418 M CA -0.152 55.124 55.300 -0.041 0.000 1.103 418 M CB 0.150 32.741 32.600 -0.014 0.000 1.623 418 M HN 0.850 nan 8.290 nan 0.000 0.471 419 R N 7.586 128.020 120.500 -0.111 0.000 2.221 419 R HA 0.529 4.813 4.340 -0.094 0.000 0.327 419 R C -2.653 173.484 176.300 -0.272 0.000 1.033 419 R CA -1.490 54.497 56.100 -0.188 0.000 0.887 419 R CB 0.644 30.844 30.300 -0.167 0.000 1.057 419 R HN 0.414 nan 8.270 nan 0.000 0.455 420 P HA 0.204 nan 4.420 nan 0.000 0.285 420 P C -0.857 176.235 177.300 -0.347 0.000 1.259 420 P CA -0.424 62.284 63.100 -0.653 0.000 0.794 420 P CB 1.251 32.121 31.700 -1.382 0.000 0.940 421 c N 3.024 121.409 118.600 -0.359 0.000 3.154 421 c HA 0.839 5.353 4.570 -0.094 0.000 0.312 421 c C -0.380 173.520 174.090 -0.315 0.000 1.349 421 c CA -0.363 55.660 56.329 -0.511 0.000 1.518 421 c CB 1.263 42.836 42.510 -1.562 0.000 1.934 421 c HN 0.708 nan 8.230 nan 0.000 0.462 422 F N -0.412 119.335 119.950 -0.339 0.000 2.662 422 F HA 0.876 5.346 4.527 -0.096 0.000 0.312 422 F C -1.171 174.759 175.800 0.215 0.000 1.113 422 F CA -1.278 56.514 58.000 -0.348 0.000 0.951 422 F CB 0.867 39.231 39.000 -1.060 0.000 1.344 422 F HN 0.831 nan 8.300 nan 0.000 0.462 423 W N 1.196 122.686 121.300 0.317 0.000 2.719 423 W HA 0.868 5.469 4.660 -0.099 0.000 0.352 423 W C -2.202 174.472 176.519 0.258 0.000 1.085 423 W CA -1.578 55.920 57.345 0.256 0.000 1.187 423 W CB 1.003 30.615 29.460 0.253 0.000 1.417 423 W HN 0.528 nan 8.180 nan 0.000 0.557 424 V N 1.310 121.505 119.914 0.469 0.000 2.638 424 V HA 0.224 4.288 4.120 -0.094 0.000 0.306 424 V C -0.338 176.023 176.094 0.445 0.000 1.052 424 V CA -0.865 61.584 62.300 0.249 0.000 0.885 424 V CB 1.683 33.447 31.823 -0.097 0.000 0.999 424 V HN 0.646 nan 8.190 nan 0.000 0.424 425 E N 4.330 124.832 120.200 0.504 0.000 2.227 425 E HA 0.535 4.828 4.350 -0.094 0.000 0.282 425 E C -1.408 175.366 176.600 0.291 0.000 1.015 425 E CA -0.599 56.046 56.400 0.409 0.000 0.823 425 E CB 1.202 31.198 29.700 0.495 0.000 1.081 425 E HN 0.652 nan 8.360 nan 0.000 0.396 426 L N 6.631 127.997 121.223 0.238 0.000 2.301 426 L HA 0.417 4.701 4.340 -0.094 0.000 0.278 426 L C -0.236 176.761 176.870 0.212 0.000 1.022 426 L CA -0.594 54.392 54.840 0.242 0.000 0.854 426 L CB 0.732 42.931 42.059 0.233 0.000 1.226 426 L HN 0.530 nan 8.230 nan 0.000 0.429 427 I N 4.123 124.812 120.570 0.197 0.000 2.371 427 I HA 0.304 4.417 4.170 -0.094 0.000 0.290 427 I C 0.169 176.305 176.117 0.031 0.000 1.028 427 I CA -0.299 61.060 61.300 0.098 0.000 1.345 427 I CB 0.542 38.562 38.000 0.032 0.000 1.407 427 I HN 0.509 nan 8.210 nan 0.000 0.501 428 R N 4.171 124.699 120.500 0.047 0.000 2.803 428 R HA 0.815 5.099 4.340 -0.094 0.000 0.276 428 R C 0.225 176.410 176.300 -0.191 0.000 0.978 428 R CA -0.500 55.575 56.100 -0.042 0.000 0.939 428 R CB 1.516 31.908 30.300 0.152 0.000 1.179 428 R HN 0.881 nan 8.270 nan 0.000 0.472 429 G N 1.050 109.570 108.800 -0.467 0.000 2.464 429 G HA2 -0.199 3.704 3.960 -0.094 0.000 0.216 429 G HA3 -0.199 3.704 3.960 -0.094 0.000 0.216 429 G C -1.022 173.593 174.900 -0.474 0.000 1.186 429 G CA -0.740 43.943 45.100 -0.695 0.000 1.010 429 G HN 0.404 nan 8.290 nan 0.000 0.585 430 Q N 1.367 120.936 119.800 -0.385 0.000 2.395 430 Q HA 0.256 4.540 4.340 -0.094 0.000 0.271 430 Q C -1.189 174.672 176.000 -0.231 0.000 1.026 430 Q CA -0.217 55.427 55.803 -0.265 0.000 0.900 430 Q CB 1.210 29.836 28.738 -0.187 0.000 1.266 430 Q HN 0.428 nan 8.270 nan 0.000 0.430 431 P HA 0.008 nan 4.420 nan 0.000 0.235 431 P C 0.539 177.711 177.300 -0.213 0.000 1.177 431 P CA 0.616 63.608 63.100 -0.179 0.000 0.785 431 P CB 0.504 32.130 31.700 -0.122 0.000 0.885 432 K N 0.247 120.448 120.400 -0.331 0.000 2.288 432 K HA 0.067 4.331 4.320 -0.094 0.000 0.201 432 K C 0.920 177.380 176.600 -0.234 0.000 1.048 432 K CA 0.799 56.878 56.287 -0.347 0.000 0.956 432 K CB 0.257 32.250 32.500 -0.844 0.000 0.746 432 K HN 0.426 nan 8.250 nan 0.000 0.461 436 T N -2.782 111.519 114.554 -0.421 0.000 2.887 436 T HA 0.578 4.872 4.350 -0.094 0.000 0.292 436 T C 1.527 175.966 174.700 -0.436 0.000 1.087 436 T CA -0.950 60.801 62.100 -0.581 0.000 1.009 436 T CB 1.516 69.577 68.868 -1.345 0.000 1.203 436 T HN 0.200 nan 8.240 nan 0.000 0.518 437 I N -2.132 118.256 120.570 -0.304 0.000 3.059 437 I HA 0.327 4.441 4.170 -0.094 0.000 0.270 437 I C 0.561 176.662 176.117 -0.028 0.000 1.238 437 I CA -0.606 60.638 61.300 -0.092 0.000 1.478 437 I CB -0.127 37.901 38.000 0.047 0.000 1.097 437 I HN 0.592 nan 8.210 nan 0.000 0.455 438 W N 1.248 122.513 121.300 -0.057 0.000 2.762 438 W HA 0.705 5.332 4.660 -0.055 0.000 0.355 438 W C -1.145 175.327 176.519 -0.077 0.000 1.124 438 W CA -0.976 56.339 57.345 -0.050 0.000 1.141 438 W CB 0.421 29.860 29.460 -0.034 0.000 1.432 438 W HN -0.312 nan 8.180 nan 0.000 0.586 439 T N 1.641 116.405 114.554 0.351 0.000 2.879 439 T HA 0.418 4.711 4.350 -0.094 0.000 0.290 439 T C -1.021 173.892 174.700 0.356 0.000 0.993 439 T CA -0.304 61.941 62.100 0.241 0.000 0.975 439 T CB 1.919 70.817 68.868 0.049 0.000 0.981 439 T HN 0.494 nan 8.240 nan 0.000 0.439 440 S N 1.093 117.034 115.700 0.401 0.000 2.651 440 S HA 0.891 5.305 4.470 -0.094 0.000 0.279 440 S C -0.629 174.061 174.600 0.151 0.000 1.148 440 S CA -0.565 57.755 58.200 0.200 0.000 0.837 440 S CB 1.689 64.916 63.200 0.045 0.000 1.138 440 S HN 1.007 nan 8.310 nan 0.000 0.478 441 G N 0.983 109.830 108.800 0.078 0.000 2.519 441 G HA2 0.613 4.517 3.960 -0.094 0.000 0.307 441 G HA3 0.613 4.517 3.960 -0.094 0.000 0.307 441 G C -0.457 174.475 174.900 0.052 0.000 1.266 441 G CA -0.326 44.828 45.100 0.090 0.000 0.970 441 G HN 0.972 nan 8.290 nan 0.000 0.481 442 S N -0.639 115.112 115.700 0.085 0.000 2.768 442 S HA 0.868 5.281 4.470 -0.094 0.000 0.300 442 S C 0.197 174.846 174.600 0.083 0.000 1.122 442 S CA 0.067 58.297 58.200 0.050 0.000 0.995 442 S CB 1.653 64.892 63.200 0.066 0.000 1.195 442 S HN 1.684 nan 8.310 nan 0.000 0.547 443 S N -0.300 115.435 115.700 0.058 0.000 2.595 443 S HA 0.794 5.207 4.470 -0.094 0.000 0.281 443 S C -0.638 174.014 174.600 0.087 0.000 1.117 443 S CA -0.983 57.278 58.200 0.102 0.000 0.873 443 S CB 0.862 64.098 63.200 0.061 0.000 1.108 443 S HN 1.303 nan 8.310 nan 0.000 0.477 444 I N -0.747 119.904 120.570 0.135 0.000 2.969 444 I HA 0.921 5.034 4.170 -0.094 0.000 0.307 444 I C -0.724 175.428 176.117 0.058 0.000 1.149 444 I CA -0.940 60.385 61.300 0.041 0.000 1.008 444 I CB 2.217 40.281 38.000 0.107 0.000 1.232 444 I HN 0.927 nan 8.210 nan 0.000 0.435 445 S N 1.986 117.573 115.700 -0.188 0.000 2.570 445 S HA 0.824 5.238 4.470 -0.094 0.000 0.270 445 S C -1.399 172.871 174.600 -0.550 0.000 1.149 445 S CA -0.625 57.527 58.200 -0.081 0.000 0.837 445 S CB 1.867 65.250 63.200 0.305 0.000 1.124 445 S HN 0.591 nan 8.310 nan 0.000 0.465 446 F N -0.364 119.337 119.950 -0.415 0.000 2.601 446 F HA 0.698 5.168 4.527 -0.096 0.000 0.309 446 F C -0.275 175.387 175.800 -0.229 0.000 1.089 446 F CA -0.790 56.999 58.000 -0.352 0.000 0.940 446 F CB 1.970 40.627 39.000 -0.571 0.000 1.273 446 F HN 0.832 nan 8.300 nan 0.000 0.450 447 c N 1.146 119.802 118.600 0.095 0.000 2.493 447 c HA 0.786 5.299 4.570 -0.094 0.000 0.326 447 c C 0.594 174.689 174.090 0.009 0.000 1.200 447 c CA -0.967 55.350 56.329 -0.020 0.000 1.739 447 c CB 1.294 43.655 42.510 -0.249 0.000 2.300 447 c HN 1.013 nan 8.230 nan 0.000 0.500 448 G N 1.467 110.109 108.800 -0.265 0.000 2.380 448 G HA2 0.529 4.432 3.960 -0.094 0.000 0.262 448 G HA3 0.529 4.432 3.960 -0.094 0.000 0.262 448 G C -0.419 174.148 174.900 -0.554 0.000 1.243 448 G CA 0.031 44.567 45.100 -0.940 0.000 0.865 448 G HN 1.163 nan 8.290 nan 0.000 0.513 449 V N 0.050 119.654 119.914 -0.517 0.000 2.962 449 V HA 0.597 4.661 4.120 -0.094 0.000 0.313 449 V C -0.352 175.557 176.094 -0.308 0.000 1.099 449 V CA -1.568 60.543 62.300 -0.315 0.000 0.971 449 V CB 2.339 34.051 31.823 -0.184 0.000 1.028 449 V HN 0.472 nan 8.190 nan 0.000 0.430 450 N N 2.227 120.793 118.700 -0.222 0.000 3.271 450 N HA 0.527 5.211 4.740 -0.094 0.000 0.303 450 N C -0.356 175.081 175.510 -0.122 0.000 1.415 450 N CA 0.490 53.431 53.050 -0.182 0.000 1.159 450 N CB -0.035 38.356 38.487 -0.160 0.000 1.432 450 N HN 1.149 nan 8.380 nan 0.000 0.521 451 S N -1.050 114.585 115.700 -0.108 0.000 2.672 451 S HA 0.423 4.836 4.470 -0.094 0.000 0.271 451 S C -1.233 173.339 174.600 -0.045 0.000 1.171 451 S CA -1.063 57.099 58.200 -0.064 0.000 0.817 451 S CB 1.068 64.237 63.200 -0.051 0.000 1.150 451 S HN 0.008 nan 8.310 nan 0.000 0.478 452 D N 2.065 122.455 120.400 -0.016 0.000 2.424 452 D HA 0.515 5.098 4.640 -0.094 0.000 0.244 452 D C 0.496 176.817 176.300 0.035 0.000 1.134 452 D CA 0.647 54.653 54.000 0.010 0.000 0.881 452 D CB 1.089 41.899 40.800 0.017 0.000 1.191 452 D HN 0.770 nan 8.370 nan 0.000 0.445 453 T N -2.202 112.391 114.554 0.066 0.000 2.804 453 T HA 0.715 5.008 4.350 -0.094 0.000 0.290 453 T C -0.653 174.144 174.700 0.162 0.000 1.099 453 T CA -0.921 61.254 62.100 0.126 0.000 1.011 453 T CB 1.661 70.615 68.868 0.143 0.000 1.291 453 T HN 0.193 nan 8.240 nan 0.000 0.523 454 V N -0.538 119.524 119.914 0.247 0.000 3.012 454 V HA 0.776 4.840 4.120 -0.094 0.000 0.307 454 V C 0.110 176.436 176.094 0.386 0.000 1.166 454 V CA -0.153 62.296 62.300 0.248 0.000 0.974 454 V CB 1.895 33.812 31.823 0.158 0.000 1.040 454 V HN 1.456 nan 8.190 nan 0.000 0.428 455 G N 3.061 112.054 108.800 0.321 0.000 2.444 455 G HA2 0.550 4.453 3.960 -0.094 0.000 0.268 455 G HA3 0.550 4.453 3.960 -0.094 0.000 0.268 455 G C -1.356 173.755 174.900 0.351 0.000 1.203 455 G CA 0.037 45.359 45.100 0.370 0.000 0.835 455 G HN 0.868 nan 8.290 nan 0.000 0.543 456 W N -0.048 121.267 121.300 0.025 0.000 2.955 456 W HA 0.634 5.241 4.660 -0.088 0.000 0.428 456 W C -0.880 175.485 176.519 -0.256 0.000 1.041 456 W CA -0.966 56.175 57.345 -0.340 0.000 1.220 456 W CB 1.218 30.112 29.460 -0.943 0.000 1.459 456 W HN 0.620 nan 8.180 nan 0.000 0.618 457 S N 1.549 116.841 115.700 -0.681 0.000 2.605 457 S HA 0.558 4.971 4.470 -0.094 0.000 0.308 457 S C -1.508 172.710 174.600 -0.637 0.000 1.113 457 S CA -0.432 57.500 58.200 -0.446 0.000 1.049 457 S CB 0.305 63.275 63.200 -0.383 0.000 1.001 457 S HN 0.309 nan 8.310 nan 0.000 0.480 458 W N 6.882 128.185 121.300 0.005 0.000 2.317 458 W HA 0.294 4.895 4.660 -0.097 0.000 0.290 458 W C -2.628 173.927 176.519 0.060 0.000 0.937 458 W CA -1.639 55.721 57.345 0.025 0.000 1.790 458 W CB 0.934 30.512 29.460 0.197 0.000 1.847 458 W HN 0.530 nan 8.180 nan 0.000 0.411 459 P HA 0.118 nan 4.420 nan 0.000 0.297 459 P C 0.630 178.023 177.300 0.154 0.000 1.307 459 P CA -0.006 63.181 63.100 0.144 0.000 0.773 459 P CB 1.764 33.494 31.700 0.050 0.000 1.265 460 D N -0.583 119.917 120.400 0.166 0.000 2.084 460 D HA -0.087 4.497 4.640 -0.094 0.000 0.194 460 D C 1.412 177.797 176.300 0.142 0.000 0.990 460 D CA 2.736 56.836 54.000 0.168 0.000 0.826 460 D CB -0.757 40.164 40.800 0.202 0.000 0.971 460 D HN 0.676 nan 8.370 nan 0.000 0.453 461 G N -0.773 108.104 108.800 0.129 0.000 2.176 461 G HA2 -0.189 3.715 3.960 -0.094 0.000 0.253 461 G HA3 -0.189 3.715 3.960 -0.094 0.000 0.253 461 G C 0.400 175.382 174.900 0.137 0.000 0.979 461 G CA 0.559 45.724 45.100 0.107 0.000 0.641 461 G HN 0.763 nan 8.290 nan 0.000 0.530 462 A N -0.053 122.878 122.820 0.185 0.000 2.351 462 A HA 0.627 4.890 4.320 -0.094 0.000 0.257 462 A C 0.302 178.025 177.584 0.231 0.000 1.087 462 A CA -0.031 52.158 52.037 0.254 0.000 0.798 462 A CB 0.430 19.639 19.000 0.348 0.000 1.033 462 A HN 0.220 nan 8.150 nan 0.000 0.488 463 E N 1.376 121.741 120.200 0.276 0.000 2.055 463 E HA 0.429 4.723 4.350 -0.094 0.000 0.274 463 E C -1.257 175.494 176.600 0.251 0.000 0.949 463 E CA -0.299 56.230 56.400 0.215 0.000 0.775 463 E CB 1.174 30.978 29.700 0.174 0.000 1.097 463 E HN 0.428 nan 8.360 nan 0.000 0.404 464 L N 4.507 125.804 121.223 0.123 0.000 2.344 464 L HA 0.450 4.734 4.340 -0.094 0.000 0.272 464 L C -1.673 175.210 176.870 0.021 0.000 1.035 464 L CA -1.589 53.256 54.840 0.008 0.000 0.807 464 L CB 0.345 42.318 42.059 -0.143 0.000 1.237 464 L HN 0.350 nan 8.230 nan 0.000 0.442 465 P HA 0.326 nan 4.420 nan 0.000 0.277 465 P C -0.283 177.151 177.300 0.222 0.000 1.271 465 P CA -0.381 62.706 63.100 -0.022 0.000 0.795 465 P CB 0.669 32.353 31.700 -0.028 0.000 1.101 466 F N -0.448 119.622 119.950 0.199 0.000 2.360 466 F HA 0.133 4.613 4.527 -0.078 0.000 0.194 466 F C 2.330 178.202 175.800 0.120 0.000 0.766 466 F CA -0.467 57.641 58.000 0.179 0.000 1.061 466 F CB -1.528 37.610 39.000 0.230 0.000 2.226 466 F HN 0.200 nan 8.300 nan 0.000 0.684 467 S N -1.001 114.905 115.700 0.344 0.000 2.499 467 S HA 0.340 4.754 4.470 -0.094 0.000 0.225 467 S C 0.610 175.310 174.600 0.166 0.000 1.050 467 S CA 0.145 58.455 58.200 0.184 0.000 0.928 467 S CB 0.432 63.699 63.200 0.111 0.000 0.803 467 S HN 0.185 nan 8.310 nan 0.000 0.506 468 I N 0.000 120.701 120.570 0.219 0.000 2.984 468 I HA 0.000 4.114 4.170 -0.094 0.000 0.288 468 I CA 0.000 61.411 61.300 0.185 0.000 1.566 468 I CB 0.000 38.085 38.000 0.142 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494