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 2hty_1_D DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DNWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS SNGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.052 176.094 -0.070 0.000 1.182 83 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 83 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 84 K N 3.026 123.403 120.400 -0.038 0.000 2.485 84 K HA 0.260 4.580 4.320 0.000 0.000 0.277 84 K C -0.312 176.285 176.600 -0.005 0.000 0.990 84 K CA -0.416 55.857 56.287 -0.024 0.000 0.994 84 K CB 0.458 32.956 32.500 -0.005 0.000 0.906 84 K HN 0.386 nan 8.250 nan 0.000 0.488 85 L N 3.137 124.366 121.223 0.010 0.000 2.456 85 L HA 0.063 4.403 4.340 0.000 0.000 0.277 85 L C -0.021 176.877 176.870 0.048 0.000 1.124 85 L CA 0.618 55.481 54.840 0.038 0.000 0.880 85 L CB -0.118 41.978 42.059 0.062 0.000 1.192 85 L HN 0.710 nan 8.230 nan 0.000 0.463 86 A N 3.479 126.324 122.820 0.042 0.000 2.388 86 A HA 0.572 4.892 4.320 0.000 0.000 0.257 86 A C 0.947 178.560 177.584 0.049 0.000 1.095 86 A CA 0.184 52.246 52.037 0.042 0.000 0.791 86 A CB 0.344 19.363 19.000 0.030 0.000 1.029 86 A HN 0.874 nan 8.150 nan 0.000 0.489 87 G N 0.574 109.404 108.800 0.051 0.000 4.044 87 G HA2 0.119 4.079 3.960 0.000 0.000 0.297 87 G HA3 0.119 4.079 3.960 0.000 0.000 0.297 87 G C 0.523 175.438 174.900 0.025 0.000 1.101 87 G CA 0.283 45.413 45.100 0.049 0.000 0.884 87 G HN 0.934 nan 8.290 nan 0.000 0.538 88 N N -0.084 118.627 118.700 0.020 0.000 2.409 88 N HA -0.044 4.696 4.740 0.000 0.000 0.179 88 N C 1.528 177.038 175.510 -0.000 0.000 1.032 88 N CA 0.448 53.502 53.050 0.007 0.000 0.898 88 N CB 0.045 38.536 38.487 0.008 0.000 0.971 88 N HN 0.262 nan 8.380 nan 0.000 0.441 89 S N -0.017 115.685 115.700 0.003 0.000 2.641 89 S HA 0.310 4.780 4.470 0.000 0.000 0.261 89 S C 0.127 174.721 174.600 -0.010 0.000 1.257 89 S CA -0.725 57.473 58.200 -0.004 0.000 0.983 89 S CB 1.377 64.575 63.200 -0.003 0.000 0.990 89 S HN 0.116 nan 8.310 nan 0.000 0.572 90 S N -0.147 115.542 115.700 -0.018 0.000 2.718 90 S HA 0.505 4.975 4.470 0.000 0.000 0.300 90 S C -0.202 174.373 174.600 -0.042 0.000 1.117 90 S CA -0.847 57.335 58.200 -0.031 0.000 1.002 90 S CB 0.556 63.736 63.200 -0.033 0.000 1.092 90 S HN 0.630 nan 8.310 nan 0.000 0.542 91 L N 1.770 122.945 121.223 -0.080 0.000 2.540 91 L HA 0.073 4.413 4.340 0.000 0.000 0.276 91 L C 0.060 176.909 176.870 -0.035 0.000 1.212 91 L CA -0.420 54.346 54.840 -0.123 0.000 0.893 91 L CB -0.234 41.625 42.059 -0.333 0.000 1.138 91 L HN 0.678 nan 8.230 nan 0.000 0.491 92 c N 4.660 123.224 118.600 -0.059 0.000 2.679 92 c HA 0.171 4.741 4.570 0.000 0.000 0.417 92 c C -1.557 172.528 174.090 -0.008 0.000 1.302 92 c CA -1.048 55.247 56.329 -0.055 0.000 1.973 92 c CB -0.539 41.897 42.510 -0.124 0.000 2.715 92 c HN 0.537 nan 8.230 nan 0.000 0.628 93 P HA 0.419 nan 4.420 nan 0.000 0.281 93 P C -0.628 176.504 177.300 -0.279 0.000 1.252 93 P CA 0.326 63.350 63.100 -0.127 0.000 0.778 93 P CB 0.632 32.274 31.700 -0.097 0.000 0.895 94 I N -0.258 120.035 120.570 -0.463 0.000 3.239 94 I HA 0.519 4.689 4.170 0.000 0.000 0.314 94 I C 0.106 175.944 176.117 -0.465 0.000 1.126 94 I CA -1.041 59.941 61.300 -0.530 0.000 0.973 94 I CB 2.275 39.768 38.000 -0.844 0.000 1.252 94 I HN 0.045 nan 8.210 nan 0.000 0.463 95 N N 0.336 118.786 118.700 -0.417 0.000 2.166 95 N HA 0.345 5.085 4.740 0.000 0.000 0.222 95 N C 0.125 175.526 175.510 -0.180 0.000 1.282 95 N CA 0.355 53.276 53.050 -0.215 0.000 0.890 95 N CB 2.127 40.529 38.487 -0.142 0.000 1.114 95 N HN 0.942 nan 8.380 nan 0.000 0.494 96 G N -0.217 108.276 108.800 -0.511 0.000 2.554 96 G HA2 0.489 4.449 3.960 0.000 0.000 0.306 96 G HA3 0.489 4.449 3.960 0.000 0.000 0.306 96 G C -2.257 172.133 174.900 -0.850 0.000 1.320 96 G CA -0.724 44.085 45.100 -0.486 0.000 0.800 96 G HN 0.050 nan 8.290 nan 0.000 0.481 97 W N 0.125 121.385 121.300 -0.067 0.000 2.781 97 W HA 0.720 5.380 4.660 0.000 0.000 0.333 97 W C 0.129 176.754 176.519 0.177 0.000 1.047 97 W CA -0.649 56.706 57.345 0.016 0.000 1.236 97 W CB 2.300 31.814 29.460 0.090 0.000 1.394 97 W HN 0.765 nan 8.180 nan 0.000 0.466 98 A N 2.438 125.447 122.820 0.316 0.000 2.312 98 A HA 0.746 5.066 4.320 0.000 0.000 0.326 98 A C -0.148 177.525 177.584 0.148 0.000 1.172 98 A CA -0.842 51.338 52.037 0.238 0.000 0.821 98 A CB 0.463 19.521 19.000 0.096 0.000 1.166 98 A HN 0.782 nan 8.150 nan 0.000 0.493 99 V N 0.723 120.572 119.914 -0.110 0.000 2.599 99 V HA 0.041 4.161 4.120 0.000 0.000 0.300 99 V C 0.600 176.486 176.094 -0.347 0.000 1.034 99 V CA 0.520 62.384 62.300 -0.727 0.000 1.115 99 V CB -0.568 30.726 31.823 -0.881 0.000 0.934 99 V HN 0.926 nan 8.190 nan 0.000 0.485 100 Y N 3.255 123.209 120.300 -0.576 0.000 2.607 100 Y HA 0.361 4.911 4.550 0.000 0.000 0.276 100 Y C 1.207 176.961 175.900 -0.242 0.000 1.117 100 Y CA 0.542 58.476 58.100 -0.277 0.000 1.273 100 Y CB 0.664 39.043 38.460 -0.135 0.000 1.282 100 Y HN 0.978 nan 8.280 nan 0.000 0.514 101 S N -0.143 115.362 115.700 -0.325 0.000 2.567 101 S HA 0.501 4.971 4.470 0.000 0.000 0.270 101 S C -1.519 172.935 174.600 -0.243 0.000 1.152 101 S CA -1.042 56.978 58.200 -0.300 0.000 0.835 101 S CB 2.480 65.520 63.200 -0.267 0.000 1.115 101 S HN 0.155 nan 8.310 nan 0.000 0.459 102 K N 0.848 121.151 120.400 -0.161 0.000 2.588 102 K HA 0.325 4.645 4.320 0.000 0.000 0.250 102 K C -0.756 175.812 176.600 -0.053 0.000 0.972 102 K CA -0.428 55.811 56.287 -0.080 0.000 0.821 102 K CB 1.234 33.714 32.500 -0.034 0.000 1.249 102 K HN 0.757 nan 8.250 nan 0.000 0.442 103 D N 2.888 123.265 120.400 -0.040 0.000 2.333 103 D HA -0.074 4.566 4.640 0.000 0.000 0.208 103 D C -0.171 176.114 176.300 -0.025 0.000 0.984 103 D CA 0.300 54.270 54.000 -0.051 0.000 0.873 103 D CB -0.313 40.438 40.800 -0.082 0.000 0.935 103 D HN 0.792 nan 8.370 nan 0.000 0.521 104 N N -0.297 118.411 118.700 0.012 0.000 2.708 104 N HA -0.269 4.471 4.740 0.000 0.000 0.249 104 N C 0.834 176.356 175.510 0.020 0.000 1.097 104 N CA 0.494 53.565 53.050 0.035 0.000 0.710 104 N CB -0.907 37.600 38.487 0.033 0.000 1.032 104 N HN 0.400 nan 8.380 nan 0.000 0.551 105 S N -0.113 115.584 115.700 -0.005 0.000 2.359 105 S HA -0.184 4.286 4.470 0.000 0.000 0.224 105 S C 1.608 176.214 174.600 0.009 0.000 1.035 105 S CA 1.322 59.502 58.200 -0.034 0.000 1.018 105 S CB -0.268 62.880 63.200 -0.087 0.000 0.876 105 S HN 0.454 nan 8.310 nan 0.000 0.448 106 I N 1.658 122.265 120.570 0.062 0.000 2.252 106 I HA -0.149 4.021 4.170 0.000 0.000 0.245 106 I C 3.121 179.383 176.117 0.241 0.000 1.102 106 I CA 1.345 62.728 61.300 0.138 0.000 1.385 106 I CB -0.408 37.700 38.000 0.180 0.000 1.064 106 I HN 0.233 nan 8.210 nan 0.000 0.414 107 R N 0.866 121.472 120.500 0.177 0.000 2.073 107 R HA -0.112 4.228 4.340 0.000 0.000 0.234 107 R C 2.356 178.687 176.300 0.052 0.000 1.134 107 R CA 1.462 57.645 56.100 0.137 0.000 0.952 107 R CB -0.321 30.037 30.300 0.096 0.000 0.850 107 R HN 0.334 nan 8.270 nan 0.000 0.433 108 I N -0.194 120.394 120.570 0.029 0.000 2.315 108 I HA -0.156 4.014 4.170 0.000 0.000 0.248 108 I C 2.392 178.490 176.117 -0.033 0.000 1.117 108 I CA 1.348 62.640 61.300 -0.014 0.000 1.404 108 I CB -0.556 37.428 38.000 -0.026 0.000 1.071 108 I HN 0.332 nan 8.210 nan 0.000 0.419 109 G N -0.309 108.487 108.800 -0.005 0.000 2.498 109 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 109 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 109 G C 1.703 176.592 174.900 -0.018 0.000 1.119 109 G CA 0.923 46.010 45.100 -0.022 0.000 0.766 109 G HN 0.386 nan 8.290 nan 0.000 0.552 110 S N -0.092 115.553 115.700 -0.091 0.000 2.374 110 S HA -0.153 4.317 4.470 0.000 0.000 0.227 110 S C 2.131 176.572 174.600 -0.265 0.000 1.037 110 S CA 2.219 60.146 58.200 -0.455 0.000 1.024 110 S CB -0.166 62.636 63.200 -0.662 0.000 0.861 110 S HN 0.579 nan 8.310 nan 0.000 0.456 111 K N -0.687 119.614 120.400 -0.165 0.000 2.403 111 K HA 0.266 4.586 4.320 0.000 0.000 0.199 111 K C 1.079 177.631 176.600 -0.081 0.000 1.199 111 K CA 0.504 56.721 56.287 -0.116 0.000 0.924 111 K CB -0.125 32.316 32.500 -0.099 0.000 1.137 111 K HN 0.333 nan 8.250 nan 0.000 0.510 112 G N 0.852 109.607 108.800 -0.075 0.000 2.667 112 G HA2 0.037 3.997 3.960 0.000 0.000 0.250 112 G HA3 0.037 3.997 3.960 0.000 0.000 0.250 112 G C -0.828 174.016 174.900 -0.093 0.000 1.212 112 G CA -0.376 44.687 45.100 -0.062 0.000 0.874 112 G HN 0.255 nan 8.290 nan 0.000 0.561 113 D N 0.452 120.790 120.400 -0.103 0.000 2.563 113 D HA 0.284 4.924 4.640 0.000 0.000 0.222 113 D C -0.081 175.991 176.300 -0.380 0.000 1.145 113 D CA 0.100 53.963 54.000 -0.228 0.000 1.001 113 D CB 0.965 41.632 40.800 -0.221 0.000 1.049 113 D HN -0.019 nan 8.370 nan 0.000 0.515 114 V N 2.315 122.054 119.914 -0.291 0.000 2.435 114 V HA 0.324 4.444 4.120 0.000 0.000 0.290 114 V C 0.482 176.425 176.094 -0.252 0.000 1.030 114 V CA -0.863 61.267 62.300 -0.284 0.000 0.881 114 V CB 1.122 32.844 31.823 -0.168 0.000 0.983 114 V HN 0.253 nan 8.190 nan 0.000 0.445 115 F N 2.837 122.663 119.950 -0.208 0.000 2.506 115 F HA 0.207 4.734 4.527 0.000 0.000 0.351 115 F C 0.617 176.320 175.800 -0.162 0.000 1.136 115 F CA 0.140 58.044 58.000 -0.160 0.000 1.298 115 F CB 1.088 40.011 39.000 -0.127 0.000 1.145 115 F HN 0.335 nan 8.300 nan 0.000 0.593 116 V N 6.863 126.856 119.914 0.132 0.000 2.432 116 V HA 0.475 4.595 4.120 0.000 0.000 0.271 116 V C -0.271 175.865 176.094 0.070 0.000 1.046 116 V CA -0.281 62.045 62.300 0.045 0.000 0.945 116 V CB 0.143 31.998 31.823 0.053 0.000 0.992 116 V HN 0.616 nan 8.190 nan 0.000 0.471 117 I N 5.309 125.893 120.570 0.023 0.000 3.206 117 I HA 0.845 5.015 4.170 0.000 0.000 0.313 117 I C -0.864 175.275 176.117 0.035 0.000 1.103 117 I CA -1.231 60.081 61.300 0.019 0.000 0.985 117 I CB 2.415 40.343 38.000 -0.120 0.000 1.240 117 I HN 0.438 nan 8.210 nan 0.000 0.464 118 R N 1.633 122.165 120.500 0.054 0.000 2.774 118 R HA 0.283 4.623 4.340 0.000 0.000 0.272 118 R C -1.171 175.164 176.300 0.058 0.000 1.000 118 R CA -0.409 55.707 56.100 0.026 0.000 0.906 118 R CB 1.501 31.803 30.300 0.002 0.000 1.227 118 R HN 0.933 nan 8.270 nan 0.000 0.468 119 E N 0.507 120.733 120.200 0.043 0.000 2.332 119 E HA -0.144 4.206 4.350 0.000 0.000 0.162 119 E C -2.061 174.548 176.600 0.015 0.000 1.637 119 E CA 0.126 56.615 56.400 0.149 0.000 0.654 119 E CB -1.027 28.845 29.700 0.286 0.000 1.072 119 E HN 0.212 nan 8.360 nan 0.000 0.336 120 P HA 0.103 nan 4.420 nan 0.000 0.238 120 P C -0.433 176.394 177.300 -0.788 0.000 1.794 120 P CA -0.344 62.586 63.100 -0.283 0.000 1.088 120 P CB -0.728 30.874 31.700 -0.163 0.000 1.923 121 F N 2.055 121.450 119.950 -0.924 0.000 2.375 121 F HA 0.580 5.107 4.527 0.000 0.000 0.333 121 F C -0.146 175.293 175.800 -0.603 0.000 1.104 121 F CA -1.437 55.737 58.000 -1.377 0.000 1.149 121 F CB 0.438 39.045 39.000 -0.655 0.000 1.190 121 F HN -0.025 nan 8.300 nan 0.000 0.533 122 I N 2.313 122.651 120.570 -0.387 0.000 2.437 122 I HA 0.451 4.622 4.170 0.000 0.000 0.298 122 I C -0.125 176.033 176.117 0.068 0.000 0.984 122 I CA -0.590 60.538 61.300 -0.287 0.000 1.214 122 I CB 1.799 39.284 38.000 -0.857 0.000 1.365 122 I HN 0.771 nan 8.210 nan 0.000 0.469 123 S N 4.057 119.908 115.700 0.252 0.000 2.536 123 S HA 0.621 5.091 4.470 0.000 0.000 0.271 123 S C -1.104 173.876 174.600 0.633 0.000 1.134 123 S CA -0.470 58.038 58.200 0.514 0.000 0.897 123 S CB 1.120 64.683 63.200 0.605 0.000 1.094 123 S HN 0.683 nan 8.310 nan 0.000 0.473 124 c N 2.606 121.526 118.600 0.534 0.000 2.562 124 c HA 0.933 5.503 4.570 0.000 0.000 0.332 124 c C 0.990 175.151 174.090 0.119 0.000 1.201 124 c CA -0.618 55.946 56.329 0.392 0.000 1.803 124 c CB 1.212 43.907 42.510 0.308 0.000 2.328 124 c HN 0.997 nan 8.230 nan 0.000 0.500 125 S N 0.305 115.946 115.700 -0.098 0.000 2.618 125 S HA 0.355 4.825 4.470 0.000 0.000 0.284 125 S C 0.782 175.282 174.600 -0.167 0.000 1.102 125 S CA -0.095 57.771 58.200 -0.556 0.000 0.984 125 S CB 0.049 62.632 63.200 -1.029 0.000 1.280 125 S HN 0.924 nan 8.310 nan 0.000 0.525 126 H N -0.006 118.853 119.070 -0.352 0.000 2.539 126 H HA 0.418 4.974 4.556 0.000 0.000 0.267 126 H C 1.020 176.293 175.328 -0.091 0.000 0.982 126 H CA 0.271 56.241 56.048 -0.131 0.000 1.146 126 H CB -0.431 29.286 29.762 -0.075 0.000 1.382 126 H HN 0.474 nan 8.280 nan 0.000 0.577 127 L N -0.187 120.757 121.223 -0.465 0.000 2.885 127 L HA 0.257 4.597 4.340 0.000 0.000 0.251 127 L C 0.276 177.060 176.870 -0.142 0.000 1.071 127 L CA 0.132 54.752 54.840 -0.367 0.000 0.956 127 L CB 0.707 42.458 42.059 -0.514 0.000 1.483 127 L HN 0.231 nan 8.230 nan 0.000 0.525 128 E N -1.142 119.015 120.200 -0.072 0.000 2.445 128 E HA 0.467 4.817 4.350 0.000 0.000 0.279 128 E C -1.647 175.034 176.600 0.135 0.000 1.018 128 E CA -0.868 55.553 56.400 0.035 0.000 0.816 128 E CB 2.155 31.876 29.700 0.036 0.000 1.356 128 E HN -0.130 nan 8.360 nan 0.000 0.462 129 c N 0.481 119.171 118.600 0.150 0.000 2.456 129 c HA 0.715 5.285 4.570 0.000 0.000 0.325 129 c C -0.408 173.736 174.090 0.090 0.000 1.217 129 c CA -0.507 55.939 56.329 0.194 0.000 1.687 129 c CB 0.816 43.462 42.510 0.225 0.000 2.270 129 c HN 0.619 nan 8.230 nan 0.000 0.499 130 R N 0.613 121.151 120.500 0.063 0.000 2.837 130 R HA 0.672 5.012 4.340 0.000 0.000 0.271 130 R C -1.086 175.050 176.300 -0.273 0.000 0.993 130 R CA -0.523 55.456 56.100 -0.203 0.000 0.931 130 R CB 1.917 31.914 30.300 -0.505 0.000 1.206 130 R HN 0.611 nan 8.270 nan 0.000 0.474 131 T N 2.218 116.541 114.554 -0.385 0.000 2.758 131 T HA 0.453 4.803 4.350 0.000 0.000 0.285 131 T C -0.833 173.551 174.700 -0.527 0.000 0.981 131 T CA -0.273 61.621 62.100 -0.344 0.000 0.965 131 T CB 0.201 68.941 68.868 -0.214 0.000 0.927 131 T HN 0.161 nan 8.240 nan 0.000 0.448 132 F N 3.782 123.277 119.950 -0.759 0.000 2.408 132 F HA 0.800 5.327 4.527 0.000 0.000 0.325 132 F C 0.080 175.435 175.800 -0.742 0.000 1.082 132 F CA -1.019 56.381 58.000 -1.001 0.000 1.032 132 F CB 1.021 39.065 39.000 -1.593 0.000 1.259 132 F HN 0.590 nan 8.300 nan 0.000 0.503 133 F N -1.171 118.522 119.950 -0.429 0.000 2.807 133 F HA 0.678 5.205 4.527 0.000 0.000 0.316 133 F C -2.420 173.269 175.800 -0.185 0.000 1.162 133 F CA -1.672 56.160 58.000 -0.280 0.000 0.910 133 F CB 0.932 39.778 39.000 -0.257 0.000 1.314 133 F HN 0.203 nan 8.300 nan 0.000 0.454 134 L N 1.852 123.145 121.223 0.116 0.000 2.329 134 L HA 0.818 5.158 4.340 0.000 0.000 0.279 134 L C -0.541 176.394 176.870 0.108 0.000 1.014 134 L CA -0.760 54.103 54.840 0.038 0.000 0.814 134 L CB 2.382 44.491 42.059 0.084 0.000 1.257 134 L HN 0.950 nan 8.230 nan 0.000 0.424 135 T N -1.962 112.598 114.554 0.010 0.000 2.893 135 T HA 0.259 4.609 4.350 0.000 0.000 0.293 135 T C 0.186 174.897 174.700 0.020 0.000 1.027 135 T CA -0.831 61.265 62.100 -0.008 0.000 0.988 135 T CB 2.174 70.897 68.868 -0.242 0.000 1.043 135 T HN 0.417 nan 8.240 nan 0.000 0.461 136 Q N 1.007 120.853 119.800 0.076 0.000 2.466 136 Q HA 0.158 4.498 4.340 0.000 0.000 0.210 136 Q C 1.484 177.548 176.000 0.107 0.000 0.961 136 Q CA 0.944 56.819 55.803 0.120 0.000 0.953 136 Q CB -0.193 28.625 28.738 0.133 0.000 1.011 136 Q HN 1.317 nan 8.270 nan 0.000 0.516 137 G N 0.544 109.383 108.800 0.065 0.000 2.225 137 G HA2 -0.221 3.739 3.960 0.000 0.000 0.264 137 G HA3 -0.221 3.739 3.960 0.000 0.000 0.264 137 G C -0.028 174.958 174.900 0.143 0.000 1.060 137 G CA 0.364 45.520 45.100 0.093 0.000 0.833 137 G HN 0.553 nan 8.290 nan 0.000 0.498 138 A N -0.635 122.306 122.820 0.202 0.000 2.435 138 A HA 0.892 5.212 4.320 0.000 0.000 0.304 138 A C -0.091 177.589 177.584 0.161 0.000 1.064 138 A CA -0.774 51.356 52.037 0.154 0.000 0.727 138 A CB 1.405 20.488 19.000 0.138 0.000 1.284 138 A HN 0.759 nan 8.150 nan 0.000 0.415 139 L N 1.524 122.773 121.223 0.042 0.000 2.360 139 L HA 0.462 4.802 4.340 0.000 0.000 0.271 139 L C -0.163 176.644 176.870 -0.104 0.000 1.057 139 L CA -0.773 54.028 54.840 -0.066 0.000 0.803 139 L CB 1.125 43.090 42.059 -0.156 0.000 1.207 139 L HN 0.636 nan 8.230 nan 0.000 0.445 140 L N 2.218 123.334 121.223 -0.178 0.000 2.483 140 L HA 0.009 4.349 4.340 0.000 0.000 0.275 140 L C 1.043 177.786 176.870 -0.212 0.000 1.220 140 L CA 0.304 54.954 54.840 -0.317 0.000 0.833 140 L CB -0.098 41.771 42.059 -0.316 0.000 1.102 140 L HN 0.741 nan 8.230 nan 0.000 0.490 141 N N 0.341 118.884 118.700 -0.262 0.000 2.800 141 N HA -0.209 4.531 4.740 0.000 0.000 0.250 141 N C -0.569 174.907 175.510 -0.055 0.000 1.078 141 N CA 1.216 54.215 53.050 -0.084 0.000 0.804 141 N CB -0.851 37.633 38.487 -0.006 0.000 1.135 141 N HN 0.802 nan 8.380 nan 0.000 0.565 142 D N -0.209 120.152 120.400 -0.065 0.000 2.342 142 D HA 0.301 4.941 4.640 0.000 0.000 0.243 142 D C 1.372 177.662 176.300 -0.018 0.000 1.019 142 D CA -0.441 53.548 54.000 -0.018 0.000 0.864 142 D CB 0.987 41.802 40.800 0.026 0.000 1.315 142 D HN 0.156 nan 8.370 nan 0.000 0.468 143 K N 1.902 122.265 120.400 -0.062 0.000 2.160 143 K HA -0.234 4.086 4.320 0.000 0.000 0.206 143 K C 0.953 177.483 176.600 -0.118 0.000 1.047 143 K CA 1.224 57.446 56.287 -0.109 0.000 0.930 143 K CB -0.287 32.095 32.500 -0.197 0.000 0.720 143 K HN 0.501 nan 8.250 nan 0.000 0.450 144 H N 1.161 120.238 119.070 0.011 0.000 2.568 144 H HA -0.007 4.549 4.556 0.000 0.000 0.281 144 H C 1.574 176.923 175.328 0.035 0.000 1.028 144 H CA 1.341 57.398 56.048 0.015 0.000 1.199 144 H CB 0.111 29.871 29.762 -0.002 0.000 1.352 144 H HN 0.533 nan 8.280 nan 0.000 0.605 145 S N -0.289 115.483 115.700 0.119 0.000 2.605 145 S HA -0.057 4.413 4.470 0.000 0.000 0.217 145 S C 1.649 176.349 174.600 0.166 0.000 0.958 145 S CA -0.257 58.019 58.200 0.125 0.000 0.919 145 S CB -0.037 63.188 63.200 0.041 0.000 0.780 145 S HN 0.259 nan 8.310 nan 0.000 0.507 146 N N 2.578 121.351 118.700 0.122 0.000 2.251 146 N HA -0.217 4.524 4.740 0.000 0.000 0.196 146 N C 1.644 177.216 175.510 0.103 0.000 0.993 146 N CA 1.676 54.788 53.050 0.103 0.000 0.896 146 N CB -1.161 37.363 38.487 0.062 0.000 0.994 146 N HN 0.797 nan 8.380 nan 0.000 0.452 147 G N -1.012 107.856 108.800 0.114 0.000 2.230 147 G HA2 -0.399 3.561 3.960 0.000 0.000 0.270 147 G HA3 -0.399 3.561 3.960 0.000 0.000 0.270 147 G C 1.054 175.983 174.900 0.049 0.000 0.987 147 G CA 1.851 47.004 45.100 0.089 0.000 0.664 147 G HN 0.626 nan 8.290 nan 0.000 0.539 148 T N -1.825 112.754 114.554 0.042 0.000 3.055 148 T HA 0.332 4.682 4.350 0.000 0.000 0.265 148 T C 1.413 176.127 174.700 0.024 0.000 1.111 148 T CA 0.604 62.717 62.100 0.021 0.000 1.118 148 T CB 0.045 68.923 68.868 0.016 0.000 0.909 148 T HN 0.668 nan 8.240 nan 0.000 0.501 149 V N 3.020 122.961 119.914 0.045 0.000 3.230 149 V HA 0.021 4.142 4.120 0.000 0.000 0.302 149 V C 0.812 176.917 176.094 0.018 0.000 1.158 149 V CA -0.535 61.794 62.300 0.047 0.000 1.279 149 V CB -0.139 31.737 31.823 0.089 0.000 0.983 149 V HN 0.666 nan 8.190 nan 0.000 0.506 150 K N 2.475 122.871 120.400 -0.005 0.000 2.355 150 K HA 0.134 4.454 4.320 0.000 0.000 0.270 150 K C 0.462 177.035 176.600 -0.046 0.000 1.003 150 K CA -0.359 55.902 56.287 -0.044 0.000 0.957 150 K CB 0.437 32.889 32.500 -0.081 0.000 0.939 150 K HN 0.528 nan 8.250 nan 0.000 0.482 151 D N 1.713 122.076 120.400 -0.061 0.000 2.123 151 D HA -0.148 4.492 4.640 0.000 0.000 0.196 151 D C 0.251 176.504 176.300 -0.079 0.000 0.992 151 D CA 1.503 55.478 54.000 -0.041 0.000 0.833 151 D CB 0.125 40.904 40.800 -0.034 0.000 0.954 151 D HN 0.483 nan 8.370 nan 0.000 0.455 152 R N 1.362 121.703 120.500 -0.266 0.000 3.657 152 R HA 0.164 4.504 4.340 0.000 0.000 0.220 152 R C 0.091 176.202 176.300 -0.315 0.000 1.548 152 R CA -0.235 55.533 56.100 -0.554 0.000 1.465 152 R CB 0.493 29.980 30.300 -1.355 0.000 1.330 152 R HN 0.032 nan 8.270 nan 0.000 0.707 153 S N 0.283 115.952 115.700 -0.052 0.000 2.654 153 S HA 0.368 4.838 4.470 0.000 0.000 0.283 153 S C -1.438 173.173 174.600 0.017 0.000 1.180 153 S CA -1.380 56.790 58.200 -0.050 0.000 1.021 153 S CB 1.588 64.771 63.200 -0.028 0.000 1.018 153 S HN 0.198 nan 8.310 nan 0.000 0.532 154 P HA -0.028 nan 4.420 nan 0.000 0.239 154 P C 0.318 177.573 177.300 -0.076 0.000 1.184 154 P CA 1.006 64.051 63.100 -0.092 0.000 0.760 154 P CB -0.388 31.210 31.700 -0.171 0.000 0.884 155 H N -1.675 117.457 119.070 0.103 0.000 2.553 155 H HA 0.206 4.762 4.556 0.000 0.000 0.265 155 H C 0.963 176.340 175.328 0.082 0.000 0.964 155 H CA -0.498 55.596 56.048 0.076 0.000 1.156 155 H CB 0.102 29.899 29.762 0.058 0.000 1.411 155 H HN -0.060 nan 8.280 nan 0.000 0.558 156 R N 2.287 122.901 120.500 0.191 0.000 2.442 156 R HA 0.098 4.438 4.340 0.000 0.000 0.291 156 R C -0.403 175.956 176.300 0.099 0.000 1.069 156 R CA 0.205 56.397 56.100 0.153 0.000 1.022 156 R CB 0.384 30.814 30.300 0.216 0.000 0.976 156 R HN 0.224 nan 8.270 nan 0.000 0.443 157 T N 1.605 116.177 114.554 0.030 0.000 2.900 157 T HA 0.437 4.787 4.350 0.000 0.000 0.295 157 T C -1.003 173.581 174.700 -0.193 0.000 1.044 157 T CA -1.018 61.066 62.100 -0.027 0.000 0.995 157 T CB 1.387 70.312 68.868 0.094 0.000 1.072 157 T HN 0.321 nan 8.240 nan 0.000 0.473 158 L N 2.955 123.992 121.223 -0.311 0.000 2.292 158 L HA 0.764 5.104 4.340 0.000 0.000 0.284 158 L C -0.680 175.806 176.870 -0.639 0.000 1.065 158 L CA -0.247 54.352 54.840 -0.402 0.000 0.806 158 L CB 0.333 42.214 42.059 -0.297 0.000 1.175 158 L HN 0.855 nan 8.230 nan 0.000 0.431 159 M N 3.214 122.294 119.600 -0.867 0.000 2.716 159 M HA 0.604 5.084 4.480 0.000 0.000 0.278 159 M C -0.808 174.697 176.300 -1.325 0.000 1.281 159 M CA -0.688 54.015 55.300 -0.996 0.000 0.814 159 M CB 2.528 34.579 32.600 -0.914 0.000 1.719 159 M HN 0.678 nan 8.290 nan 0.000 0.457 160 S N 0.251 115.347 115.700 -1.007 0.000 2.570 160 S HA 0.906 5.376 4.470 0.000 0.000 0.270 160 S C -1.016 173.298 174.600 -0.476 0.000 1.149 160 S CA -0.726 56.879 58.200 -0.991 0.000 0.837 160 S CB 1.761 63.946 63.200 -1.692 0.000 1.124 160 S HN 1.149 nan 8.310 nan 0.000 0.465 161 C N -0.802 118.309 119.300 -0.314 0.000 3.291 161 C HA 0.877 5.337 4.460 0.000 0.000 0.316 161 C C -3.032 171.837 174.990 -0.202 0.000 1.391 161 C CA -1.987 56.933 59.018 -0.163 0.000 1.394 161 C CB 0.992 28.735 27.740 0.005 0.000 1.744 161 C HN 0.743 nan 8.230 nan 0.000 0.461 162 P HA 0.213 nan 4.420 nan 0.000 0.271 162 P C 0.005 177.228 177.300 -0.129 0.000 1.216 162 P CA 0.495 63.520 63.100 -0.125 0.000 0.776 162 P CB 0.463 32.110 31.700 -0.087 0.000 0.881 163 V N 2.406 122.242 119.914 -0.130 0.000 2.752 163 V HA 0.133 4.253 4.120 0.000 0.000 0.306 163 V C 1.945 177.945 176.094 -0.156 0.000 1.099 163 V CA 1.713 63.926 62.300 -0.144 0.000 1.240 163 V CB -0.916 30.830 31.823 -0.129 0.000 0.887 163 V HN 1.071 nan 8.190 nan 0.000 0.499 164 G N 2.964 111.673 108.800 -0.151 0.000 2.205 164 G HA2 -0.233 3.727 3.960 0.000 0.000 0.261 164 G HA3 -0.233 3.727 3.960 0.000 0.000 0.261 164 G C 0.043 174.876 174.900 -0.112 0.000 0.980 164 G CA 0.342 45.357 45.100 -0.142 0.000 0.632 164 G HN 0.737 nan 8.290 nan 0.000 0.533 165 E N 0.624 120.757 120.200 -0.111 0.000 2.231 165 E HA 0.596 4.946 4.350 0.000 0.000 0.277 165 E C 0.550 177.083 176.600 -0.112 0.000 0.999 165 E CA -0.144 56.199 56.400 -0.095 0.000 0.827 165 E CB 1.384 31.035 29.700 -0.082 0.000 1.101 165 E HN 0.590 nan 8.360 nan 0.000 0.393 166 A N 5.058 127.817 122.820 -0.102 0.000 2.491 166 A HA 0.167 4.487 4.320 0.000 0.000 0.261 166 A C -2.036 175.451 177.584 -0.161 0.000 1.101 166 A CA -1.159 50.800 52.037 -0.130 0.000 0.772 166 A CB -0.344 18.595 19.000 -0.101 0.000 1.043 166 A HN 0.337 nan 8.150 nan 0.000 0.501 167 P HA 0.049 nan 4.420 nan 0.000 0.264 167 P C 0.211 177.442 177.300 -0.115 0.000 1.236 167 P CA 0.551 63.496 63.100 -0.259 0.000 0.811 167 P CB 0.998 32.116 31.700 -0.970 0.000 0.840 168 S N 3.537 119.168 115.700 -0.114 0.000 4.149 168 S HA 0.177 4.648 4.470 0.000 0.000 0.195 168 S C 1.068 175.371 174.600 -0.496 0.000 1.092 168 S CA -0.155 57.757 58.200 -0.479 0.000 1.650 168 S CB -0.587 62.348 63.200 -0.441 0.000 1.076 168 S HN 0.387 nan 8.310 nan 0.000 0.805 169 Y N 2.741 122.992 120.300 -0.083 0.000 4.746 169 Y HA -0.307 4.243 4.550 0.000 0.000 0.240 169 Y C 1.369 177.257 175.900 -0.021 0.000 0.965 169 Y CA 1.271 59.342 58.100 -0.048 0.000 2.063 169 Y CB -1.586 36.830 38.460 -0.073 0.000 1.491 169 Y HN 0.806 nan 8.280 nan 0.000 0.521 170 N N -1.322 117.424 118.700 0.076 0.000 2.143 170 N HA 0.112 4.852 4.740 0.000 0.000 0.229 170 N C -0.672 174.867 175.510 0.048 0.000 1.294 170 N CA 0.264 53.344 53.050 0.051 0.000 0.883 170 N CB 0.425 38.924 38.487 0.020 0.000 1.148 170 N HN 0.045 nan 8.380 nan 0.000 0.511 171 S N 0.802 116.565 115.700 0.106 0.000 2.475 171 S HA 0.381 4.851 4.470 0.000 0.000 0.298 171 S C -0.366 174.260 174.600 0.042 0.000 1.119 171 S CA -0.802 57.466 58.200 0.114 0.000 1.085 171 S CB 2.312 65.722 63.200 0.350 0.000 1.028 171 S HN 0.287 nan 8.310 nan 0.000 0.489 172 R N 2.004 122.454 120.500 -0.084 0.000 2.368 172 R HA 0.340 4.680 4.340 0.000 0.000 0.302 172 R C -1.008 175.221 176.300 -0.119 0.000 1.002 172 R CA -0.533 55.518 56.100 -0.082 0.000 0.929 172 R CB 0.494 30.703 30.300 -0.153 0.000 1.073 172 R HN 0.578 nan 8.270 nan 0.000 0.464 173 F N 3.901 123.770 119.950 -0.136 0.000 2.456 173 F HA 0.122 4.650 4.527 0.000 0.000 0.358 173 F C 0.584 176.290 175.800 -0.158 0.000 1.095 173 F CA 0.210 58.119 58.000 -0.152 0.000 1.216 173 F CB 1.019 39.965 39.000 -0.090 0.000 1.125 173 F HN 0.667 nan 8.300 nan 0.000 0.549 174 E N 2.510 122.026 120.200 -1.139 0.000 2.192 174 E HA 0.149 4.499 4.350 0.000 0.000 0.196 174 E C -0.072 175.956 176.600 -0.955 0.000 0.922 174 E CA 0.374 56.303 56.400 -0.784 0.000 0.924 174 E CB 0.467 29.877 29.700 -0.485 0.000 0.911 174 E HN 0.486 nan 8.360 nan 0.000 0.478 175 S N -0.574 114.397 115.700 -1.215 0.000 2.595 175 S HA 0.341 4.811 4.470 0.000 0.000 0.270 175 S C -1.581 172.819 174.600 -0.334 0.000 1.145 175 S CA -0.640 57.197 58.200 -0.605 0.000 0.825 175 S CB 1.452 64.481 63.200 -0.286 0.000 1.107 175 S HN -0.097 nan 8.310 nan 0.000 0.461 176 V N 2.372 122.312 119.914 0.043 0.000 2.406 176 V HA 0.840 4.960 4.120 0.000 0.000 0.272 176 V C 0.449 176.497 176.094 -0.076 0.000 1.043 176 V CA 0.556 62.908 62.300 0.086 0.000 0.915 176 V CB 0.157 32.063 31.823 0.138 0.000 0.988 176 V HN 1.116 nan 8.190 nan 0.000 0.466 177 A N 5.041 127.802 122.820 -0.098 0.000 2.597 177 A HA 0.634 4.954 4.320 0.000 0.000 0.292 177 A C -0.443 177.091 177.584 -0.083 0.000 1.057 177 A CA -0.645 51.251 52.037 -0.234 0.000 0.674 177 A CB 1.068 19.919 19.000 -0.248 0.000 1.278 177 A HN 0.926 nan 8.150 nan 0.000 0.416 178 W N 0.564 121.872 121.300 0.013 0.000 2.870 178 W HA 0.519 5.179 4.660 0.000 0.000 0.358 178 W C 0.155 176.702 176.519 0.046 0.000 1.043 178 W CA 0.474 57.835 57.345 0.026 0.000 1.692 178 W CB 0.120 29.592 29.460 0.020 0.000 1.100 178 W HN 1.072 nan 8.180 nan 0.000 0.557 179 S N 0.997 116.754 115.700 0.094 0.000 2.543 179 S HA 0.738 5.208 4.470 0.000 0.000 0.271 179 S C -1.008 173.575 174.600 -0.028 0.000 1.148 179 S CA 0.176 58.450 58.200 0.123 0.000 0.914 179 S CB 1.423 64.742 63.200 0.198 0.000 1.096 179 S HN 0.459 nan 8.310 nan 0.000 0.471 180 A N 2.130 124.976 122.820 0.043 0.000 2.540 180 A HA 0.938 5.258 4.320 0.000 0.000 0.291 180 A C -0.588 176.991 177.584 -0.010 0.000 1.083 180 A CA -0.134 51.904 52.037 0.003 0.000 0.650 180 A CB 0.766 19.770 19.000 0.006 0.000 1.292 180 A HN 2.162 nan 8.150 nan 0.000 0.435 181 S N -0.956 114.717 115.700 -0.045 0.000 2.625 181 S HA 1.012 5.483 4.470 0.000 0.000 0.271 181 S C -0.623 173.938 174.600 -0.065 0.000 1.161 181 S CA 0.061 58.153 58.200 -0.181 0.000 0.820 181 S CB 1.285 64.390 63.200 -0.159 0.000 1.137 181 S HN 2.687 nan 8.310 nan 0.000 0.470 182 A N -0.231 122.530 122.820 -0.099 0.000 2.608 182 A HA 0.898 5.218 4.320 0.000 0.000 0.292 182 A C -0.540 177.084 177.584 0.066 0.000 1.066 182 A CA -0.326 51.637 52.037 -0.124 0.000 0.676 182 A CB 0.592 19.146 19.000 -0.744 0.000 1.277 182 A HN 2.556 nan 8.150 nan 0.000 0.413 183 c N -0.717 118.047 118.600 0.274 0.000 3.292 183 c HA 0.822 5.392 4.570 0.000 0.000 0.338 183 c C -0.909 173.367 174.090 0.310 0.000 1.323 183 c CA -0.767 55.786 56.329 0.373 0.000 1.232 183 c CB 0.498 43.147 42.510 0.232 0.000 1.517 183 c HN 1.417 nan 8.230 nan 0.000 0.470 184 H N 0.447 119.458 119.070 -0.099 0.000 2.489 184 H HA 0.569 5.125 4.556 0.000 0.000 0.343 184 H C 0.437 175.663 175.328 -0.171 0.000 1.086 184 H CA 0.165 55.958 56.048 -0.425 0.000 1.198 184 H CB 1.521 30.652 29.762 -1.051 0.000 1.490 184 H HN 0.829 nan 8.280 nan 0.000 0.504 185 D N 2.469 122.686 120.400 -0.306 0.000 2.339 185 D HA 0.144 4.784 4.640 0.000 0.000 0.217 185 D C 1.483 177.746 176.300 -0.061 0.000 1.050 185 D CA 0.604 54.550 54.000 -0.090 0.000 0.856 185 D CB 0.378 41.161 40.800 -0.029 0.000 0.922 185 D HN 0.841 nan 8.370 nan 0.000 0.518 186 G N -1.123 107.685 108.800 0.014 0.000 2.238 186 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 186 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 186 G C 1.159 175.927 174.900 -0.220 0.000 0.996 186 G CA 0.429 45.523 45.100 -0.009 0.000 0.632 186 G HN 0.386 nan 8.290 nan 0.000 0.503 187 T N -0.367 114.005 114.554 -0.303 0.000 3.151 187 T HA 0.528 4.878 4.350 0.000 0.000 0.239 187 T C 0.834 175.280 174.700 -0.424 0.000 0.979 187 T CA 1.401 63.344 62.100 -0.261 0.000 1.194 187 T CB 0.441 69.239 68.868 -0.118 0.000 0.982 187 T HN 0.420 nan 8.240 nan 0.000 0.428 188 S N -0.835 114.355 115.700 -0.850 0.000 2.651 188 S HA 0.526 4.996 4.470 0.000 0.000 0.279 188 S C -1.901 172.095 174.600 -1.007 0.000 1.148 188 S CA -0.972 56.694 58.200 -0.891 0.000 0.837 188 S CB 1.340 63.903 63.200 -1.061 0.000 1.138 188 S HN 0.381 nan 8.310 nan 0.000 0.478 189 W N 1.780 122.847 121.300 -0.389 0.000 2.272 189 W HA 0.541 5.201 4.660 0.000 0.000 0.318 189 W C -0.331 176.094 176.519 -0.156 0.000 1.255 189 W CA -0.231 57.042 57.345 -0.119 0.000 1.200 189 W CB 0.604 30.123 29.460 0.099 0.000 1.170 189 W HN 0.345 nan 8.180 nan 0.000 0.549 190 L N 4.905 126.293 121.223 0.275 0.000 2.305 190 L HA 0.650 4.990 4.340 0.000 0.000 0.284 190 L C -0.017 176.956 176.870 0.171 0.000 1.013 190 L CA -0.224 54.750 54.840 0.222 0.000 0.819 190 L CB 1.083 43.266 42.059 0.207 0.000 1.227 190 L HN 0.382 nan 8.230 nan 0.000 0.417 191 T N 2.711 117.320 114.554 0.093 0.000 2.908 191 T HA 0.769 5.119 4.350 0.000 0.000 0.290 191 T C -0.298 174.386 174.700 -0.027 0.000 1.034 191 T CA -0.567 61.535 62.100 0.003 0.000 1.010 191 T CB 1.419 70.266 68.868 -0.036 0.000 1.068 191 T HN 0.497 nan 8.240 nan 0.000 0.481 192 I N 1.665 122.201 120.570 -0.058 0.000 2.476 192 I HA 0.527 4.697 4.170 0.000 0.000 0.281 192 I C 0.351 176.400 176.117 -0.112 0.000 1.040 192 I CA -0.814 60.435 61.300 -0.084 0.000 1.094 192 I CB 1.716 39.667 38.000 -0.082 0.000 1.219 192 I HN 0.973 nan 8.210 nan 0.000 0.450 193 G N 7.126 115.840 108.800 -0.143 0.000 2.417 193 G HA2 0.757 4.717 3.960 0.000 0.000 0.320 193 G HA3 0.757 4.717 3.960 0.000 0.000 0.320 193 G C -0.757 173.983 174.900 -0.266 0.000 1.204 193 G CA -0.412 44.573 45.100 -0.192 0.000 0.923 193 G HN 0.450 nan 8.290 nan 0.000 0.466 194 I N 1.757 122.082 120.570 -0.407 0.000 2.377 194 I HA 0.544 4.714 4.170 0.000 0.000 0.293 194 I C 0.284 175.772 176.117 -1.049 0.000 0.987 194 I CA -0.314 60.619 61.300 -0.613 0.000 1.185 194 I CB 1.948 39.555 38.000 -0.654 0.000 1.341 194 I HN 0.507 nan 8.210 nan 0.000 0.455 195 S N 3.526 118.761 115.700 -0.775 0.000 2.656 195 S HA 0.950 5.420 4.470 0.000 0.000 0.273 195 S C -0.462 174.087 174.600 -0.085 0.000 1.168 195 S CA 0.228 58.047 58.200 -0.636 0.000 0.817 195 S CB 1.834 64.866 63.200 -0.280 0.000 1.146 195 S HN 1.187 nan 8.310 nan 0.000 0.475 196 G N 1.435 110.387 108.800 0.254 0.000 2.409 196 G HA2 0.076 4.036 3.960 0.000 0.000 0.421 196 G HA3 0.076 4.036 3.960 0.000 0.000 0.421 196 G C -3.335 171.765 174.900 0.334 0.000 1.259 196 G CA -0.317 44.922 45.100 0.231 0.000 1.011 196 G HN 0.741 nan 8.290 nan 0.000 0.497 197 P HA 0.363 nan 4.420 nan 0.000 0.276 197 P C -0.138 177.230 177.300 0.114 0.000 1.244 197 P CA -0.150 63.015 63.100 0.108 0.000 0.801 197 P CB 0.930 32.661 31.700 0.052 0.000 1.006 198 D N 0.715 121.115 120.400 -0.001 0.000 2.218 198 D HA -0.148 4.492 4.640 0.000 0.000 0.204 198 D C 1.245 177.544 176.300 -0.002 0.000 0.976 198 D CA 1.493 55.472 54.000 -0.036 0.000 0.853 198 D CB -0.549 40.179 40.800 -0.119 0.000 0.939 198 D HN 0.523 nan 8.370 nan 0.000 0.481 199 N N -0.645 118.054 118.700 -0.002 0.000 2.314 199 N HA 0.125 4.865 4.740 0.000 0.000 0.200 199 N C 0.854 176.367 175.510 0.007 0.000 1.135 199 N CA 0.317 53.361 53.050 -0.010 0.000 0.835 199 N CB 0.516 38.993 38.487 -0.017 0.000 0.989 199 N HN 0.071 nan 8.380 nan 0.000 0.478 200 G N -1.522 107.301 108.800 0.038 0.000 5.371 200 G HA2 0.441 4.401 3.960 0.000 0.000 0.208 200 G HA3 0.441 4.401 3.960 0.000 0.000 0.208 200 G C -0.154 174.787 174.900 0.068 0.000 0.815 200 G CA -0.058 45.067 45.100 0.041 0.000 0.735 200 G HN 0.489 nan 8.290 nan 0.000 0.284 201 A N -0.006 122.886 122.820 0.120 0.000 2.555 201 A HA 0.555 4.875 4.320 0.000 0.000 0.233 201 A C 0.257 177.859 177.584 0.031 0.000 1.060 201 A CA 0.538 52.664 52.037 0.149 0.000 0.759 201 A CB 1.090 20.292 19.000 0.336 0.000 0.995 201 A HN 1.426 nan 8.150 nan 0.000 0.506 202 V N 1.341 121.232 119.914 -0.038 0.000 2.709 202 V HA 0.713 4.833 4.120 0.000 0.000 0.308 202 V C 0.107 176.120 176.094 -0.136 0.000 1.062 202 V CA -0.079 62.186 62.300 -0.059 0.000 0.901 202 V CB 1.669 33.473 31.823 -0.032 0.000 1.003 202 V HN 1.657 nan 8.190 nan 0.000 0.425 203 A N 6.116 128.858 122.820 -0.129 0.000 2.276 203 A HA 0.720 5.040 4.320 0.000 0.000 0.300 203 A C -0.484 177.017 177.584 -0.137 0.000 1.235 203 A CA -0.372 51.564 52.037 -0.169 0.000 0.867 203 A CB 0.814 19.706 19.000 -0.180 0.000 1.137 203 A HN 1.115 nan 8.150 nan 0.000 0.527 204 V N 4.852 124.688 119.914 -0.130 0.000 2.383 204 V HA 0.276 4.396 4.120 0.000 0.000 0.275 204 V C 0.015 176.058 176.094 -0.084 0.000 1.036 204 V CA -0.217 62.029 62.300 -0.090 0.000 0.889 204 V CB 1.023 32.806 31.823 -0.067 0.000 0.985 204 V HN 0.730 nan 8.190 nan 0.000 0.459 205 L N 5.663 126.845 121.223 -0.068 0.000 2.295 205 L HA 0.606 4.946 4.340 0.000 0.000 0.285 205 L C -0.062 176.808 176.870 0.000 0.000 1.035 205 L CA -0.567 54.245 54.840 -0.046 0.000 0.806 205 L CB 1.293 43.315 42.059 -0.062 0.000 1.214 205 L HN 0.541 nan 8.230 nan 0.000 0.426 206 K N 3.478 123.897 120.400 0.031 0.000 2.463 206 K HA 0.383 4.703 4.320 0.000 0.000 0.255 206 K C -1.525 175.166 176.600 0.152 0.000 0.942 206 K CA -0.633 55.698 56.287 0.073 0.000 0.814 206 K CB 2.518 35.042 32.500 0.040 0.000 1.122 206 K HN 0.380 nan 8.250 nan 0.000 0.425 207 Y N 3.137 123.446 120.300 0.014 0.000 2.330 207 Y HA 0.086 4.636 4.550 0.000 0.000 0.336 207 Y C 0.720 176.647 175.900 0.044 0.000 1.036 207 Y CA -0.255 57.856 58.100 0.020 0.000 1.125 207 Y CB 0.926 39.378 38.460 -0.013 0.000 1.194 207 Y HN 0.738 nan 8.280 nan 0.000 0.469 208 N N 4.011 122.603 118.700 -0.181 0.000 2.710 208 N HA -0.237 4.503 4.740 0.000 0.000 0.249 208 N C 0.787 176.319 175.510 0.036 0.000 1.059 208 N CA 1.595 54.599 53.050 -0.076 0.000 0.720 208 N CB -1.059 37.365 38.487 -0.104 0.000 0.983 208 N HN 1.303 nan 8.380 nan 0.000 0.544 209 G N -0.781 108.055 108.800 0.059 0.000 2.212 209 G HA2 -0.318 3.642 3.960 0.000 0.000 0.266 209 G HA3 -0.318 3.642 3.960 0.000 0.000 0.266 209 G C 0.292 175.235 174.900 0.070 0.000 0.978 209 G CA 0.693 45.830 45.100 0.063 0.000 0.632 209 G HN 0.957 nan 8.290 nan 0.000 0.537 210 I N -0.929 119.687 120.570 0.078 0.000 2.378 210 I HA 0.692 4.862 4.170 0.000 0.000 0.291 210 I C 0.668 176.829 176.117 0.073 0.000 0.992 210 I CA -1.610 59.734 61.300 0.073 0.000 1.154 210 I CB 1.107 39.150 38.000 0.072 0.000 1.315 210 I HN 0.036 nan 8.210 nan 0.000 0.448 211 I N 6.002 126.603 120.570 0.051 0.000 2.906 211 I HA -0.100 4.070 4.170 0.000 0.000 0.301 211 I C 1.237 177.372 176.117 0.030 0.000 1.221 211 I CA 0.756 62.076 61.300 0.033 0.000 1.435 211 I CB 0.537 38.549 38.000 0.019 0.000 1.345 211 I HN 0.881 nan 8.210 nan 0.000 0.558 212 T N -0.263 114.303 114.554 0.021 0.000 2.959 212 T HA 0.233 4.583 4.350 0.000 0.000 0.254 212 T C 0.107 174.788 174.700 -0.032 0.000 1.003 212 T CA -0.260 61.839 62.100 -0.002 0.000 0.950 212 T CB 0.523 69.388 68.868 -0.004 0.000 1.090 212 T HN 0.633 nan 8.240 nan 0.000 0.503 213 D N -0.783 119.595 120.400 -0.035 0.000 2.755 213 D HA 0.452 5.093 4.640 0.000 0.000 0.277 213 D C -1.796 174.471 176.300 -0.056 0.000 1.261 213 D CA -0.144 53.826 54.000 -0.050 0.000 0.759 213 D CB 1.806 42.564 40.800 -0.070 0.000 1.279 213 D HN -0.037 nan 8.370 nan 0.000 0.420 214 T N 0.852 115.370 114.554 -0.060 0.000 2.933 214 T HA 0.689 5.039 4.350 0.000 0.000 0.305 214 T C -0.840 173.815 174.700 -0.074 0.000 1.092 214 T CA -0.387 61.675 62.100 -0.064 0.000 1.008 214 T CB 0.849 69.694 68.868 -0.038 0.000 1.102 214 T HN 0.240 nan 8.240 nan 0.000 0.469 215 I N 2.808 123.323 120.570 -0.092 0.000 2.466 215 I HA 0.466 4.636 4.170 0.000 0.000 0.289 215 I C -0.254 175.862 176.117 -0.002 0.000 1.026 215 I CA -0.890 60.364 61.300 -0.076 0.000 1.078 215 I CB 2.213 40.078 38.000 -0.226 0.000 1.249 215 I HN 0.282 nan 8.210 nan 0.000 0.429 216 K N 3.005 123.448 120.400 0.072 0.000 2.123 216 K HA 0.378 4.698 4.320 0.000 0.000 0.259 216 K C -0.078 176.639 176.600 0.195 0.000 0.960 216 K CA -0.489 55.857 56.287 0.098 0.000 0.872 216 K CB 1.743 34.293 32.500 0.084 0.000 1.079 216 K HN 0.512 nan 8.250 nan 0.000 0.440 217 S N 2.020 117.783 115.700 0.105 0.000 2.544 217 S HA -0.034 4.436 4.470 0.000 0.000 0.290 217 S C 0.403 175.058 174.600 0.092 0.000 1.276 217 S CA -0.139 58.069 58.200 0.013 0.000 1.075 217 S CB 0.100 63.269 63.200 -0.052 0.000 0.849 217 S HN 0.669 nan 8.310 nan 0.000 0.494 218 W N 5.629 126.950 121.300 0.035 0.000 3.278 218 W HA 0.471 5.131 4.660 0.000 0.000 0.308 218 W C 1.178 177.699 176.519 0.004 0.000 1.253 218 W CA -0.569 56.788 57.345 0.021 0.000 1.759 218 W CB 0.180 29.655 29.460 0.025 0.000 1.093 218 W HN 0.474 nan 8.180 nan 0.000 0.648 219 R N 0.735 120.995 120.500 -0.400 0.000 2.469 219 R HA 0.069 4.409 4.340 0.000 0.000 0.250 219 R C 0.231 176.420 176.300 -0.186 0.000 0.909 219 R CA 0.198 56.121 56.100 -0.295 0.000 1.050 219 R CB -0.755 29.272 30.300 -0.456 0.000 1.256 219 R HN 0.133 nan 8.270 nan 0.000 0.550 220 N N 1.660 120.260 118.700 -0.168 0.000 2.747 220 N HA -0.209 4.531 4.740 0.000 0.000 0.249 220 N C -0.550 174.901 175.510 -0.098 0.000 1.107 220 N CA 0.924 53.918 53.050 -0.094 0.000 0.707 220 N CB -1.364 37.093 38.487 -0.051 0.000 1.054 220 N HN 0.228 nan 8.380 nan 0.000 0.555 221 N N 0.749 119.364 118.700 -0.142 0.000 2.726 221 N HA 0.316 5.056 4.740 0.000 0.000 0.253 221 N C -0.353 175.096 175.510 -0.102 0.000 1.530 221 N CA -0.359 52.623 53.050 -0.114 0.000 0.772 221 N CB -0.174 38.239 38.487 -0.123 0.000 1.220 221 N HN 0.273 nan 8.380 nan 0.000 0.508 222 I N 0.530 121.073 120.570 -0.045 0.000 6.963 222 I HA -0.309 3.861 4.170 0.000 0.000 0.126 222 I C -0.250 175.921 176.117 0.090 0.000 1.830 222 I CA -0.059 61.265 61.300 0.040 0.000 2.046 222 I CB -0.860 37.130 38.000 -0.018 0.000 3.568 222 I HN 0.327 nan 8.210 nan 0.000 0.172 223 L N 6.175 127.442 121.223 0.073 0.000 2.578 223 L HA 0.238 4.578 4.340 0.000 0.000 0.279 223 L C 0.857 177.823 176.870 0.159 0.000 1.227 223 L CA 0.902 55.739 54.840 -0.005 0.000 0.900 223 L CB 0.199 42.242 42.059 -0.027 0.000 1.144 223 L HN 0.547 nan 8.230 nan 0.000 0.496 224 R N 2.434 123.013 120.500 0.132 0.000 2.739 224 R HA 0.723 5.063 4.340 0.000 0.000 0.271 224 R C -0.852 175.543 176.300 0.158 0.000 1.010 224 R CA -0.780 55.435 56.100 0.191 0.000 0.897 224 R CB 1.426 31.882 30.300 0.260 0.000 1.236 224 R HN 0.558 nan 8.270 nan 0.000 0.466 225 T N -1.212 113.424 114.554 0.137 0.000 2.633 225 T HA 0.166 4.516 4.350 0.000 0.000 0.262 225 T C 0.717 175.489 174.700 0.120 0.000 0.920 225 T CA -0.412 61.761 62.100 0.122 0.000 1.062 225 T CB 1.470 70.374 68.868 0.059 0.000 1.390 225 T HN 0.667 nan 8.240 nan 0.000 0.549 226 Q N 0.140 119.988 119.800 0.080 0.000 2.077 226 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 226 Q C -0.180 175.855 176.000 0.058 0.000 0.989 226 Q CA 1.578 57.417 55.803 0.060 0.000 0.853 226 Q CB -0.028 28.713 28.738 0.005 0.000 0.907 226 Q HN 0.600 nan 8.270 nan 0.000 0.418 227 E N -0.361 119.833 120.200 -0.010 0.000 2.694 227 E HA -0.144 4.206 4.350 0.000 0.000 0.272 227 E C -0.732 175.775 176.600 -0.154 0.000 1.040 227 E CA 1.164 57.607 56.400 0.073 0.000 0.809 227 E CB -2.143 27.758 29.700 0.336 0.000 1.389 227 E HN 0.472 nan 8.360 nan 0.000 0.413 228 S N -2.129 113.120 115.700 -0.752 0.000 2.633 228 S HA 0.306 4.776 4.470 0.000 0.000 0.271 228 S C -0.431 173.639 174.600 -0.883 0.000 1.112 228 S CA -0.680 56.923 58.200 -0.995 0.000 0.828 228 S CB 1.877 65.163 63.200 0.144 0.000 1.086 228 S HN 0.179 nan 8.310 nan 0.000 0.461 229 E N 0.364 120.314 120.200 -0.417 0.000 2.653 229 E HA 0.100 4.450 4.350 0.000 0.000 0.264 229 E C 0.397 177.037 176.600 0.066 0.000 0.949 229 E CA 0.250 56.659 56.400 0.015 0.000 0.953 229 E CB -0.070 29.831 29.700 0.335 0.000 0.925 229 E HN 0.755 nan 8.360 nan 0.000 0.475 230 c N 2.459 121.118 118.600 0.098 0.000 2.347 230 c HA 0.868 5.438 4.570 0.000 0.000 0.366 230 c C 0.332 174.552 174.090 0.215 0.000 1.241 230 c CA -0.677 55.742 56.329 0.151 0.000 2.360 230 c CB 0.410 43.000 42.510 0.134 0.000 2.290 230 c HN 0.744 nan 8.230 nan 0.000 0.587 231 A N -0.106 122.868 122.820 0.256 0.000 2.318 231 A HA 0.703 5.023 4.320 0.000 0.000 0.324 231 A C -0.444 177.337 177.584 0.327 0.000 1.170 231 A CA -0.306 51.890 52.037 0.265 0.000 0.810 231 A CB 0.281 19.404 19.000 0.205 0.000 1.198 231 A HN 1.058 nan 8.150 nan 0.000 0.484 232 c N 1.172 119.927 118.600 0.257 0.000 2.454 232 c HA 0.878 5.448 4.570 0.000 0.000 0.336 232 c C -0.145 174.088 174.090 0.239 0.000 1.189 232 c CA -0.419 56.058 56.329 0.247 0.000 1.877 232 c CB 1.052 43.648 42.510 0.142 0.000 2.348 232 c HN 0.700 nan 8.230 nan 0.000 0.508 233 V N 2.053 122.130 119.914 0.273 0.000 2.852 233 V HA 0.397 4.517 4.120 0.000 0.000 0.300 233 V C -0.088 176.114 176.094 0.180 0.000 1.205 233 V CA -0.589 61.834 62.300 0.206 0.000 0.940 233 V CB 1.753 33.691 31.823 0.192 0.000 1.047 233 V HN 0.955 nan 8.190 nan 0.000 0.429 234 N N 2.915 121.680 118.700 0.108 0.000 2.708 234 N HA -0.193 4.547 4.740 0.000 0.000 0.251 234 N C 1.000 176.550 175.510 0.067 0.000 1.017 234 N CA 2.023 55.121 53.050 0.079 0.000 0.742 234 N CB -0.897 37.639 38.487 0.081 0.000 0.943 234 N HN 2.203 nan 8.380 nan 0.000 0.539 235 G N -2.197 106.634 108.800 0.052 0.000 2.143 235 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 235 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 235 G C -0.206 174.685 174.900 -0.014 0.000 0.991 235 G CA 0.410 45.520 45.100 0.016 0.000 0.689 235 G HN 0.927 nan 8.290 nan 0.000 0.522 236 S N -1.036 114.669 115.700 0.007 0.000 2.571 236 S HA 0.667 5.137 4.470 0.000 0.000 0.284 236 S C -0.082 174.387 174.600 -0.219 0.000 1.128 236 S CA -0.410 57.697 58.200 -0.155 0.000 0.970 236 S CB 2.283 65.385 63.200 -0.162 0.000 1.039 236 S HN 0.629 nan 8.310 nan 0.000 0.485 237 c N 2.673 121.050 118.600 -0.372 0.000 2.397 237 c HA 0.834 5.405 4.570 0.000 0.000 0.343 237 c C -0.727 173.070 174.090 -0.489 0.000 1.188 237 c CA -0.745 55.469 56.329 -0.190 0.000 1.992 237 c CB -0.195 42.303 42.510 -0.020 0.000 2.358 237 c HN 0.810 nan 8.230 nan 0.000 0.518 238 F N 0.358 120.409 119.950 0.169 0.000 2.576 238 F HA 0.724 5.251 4.527 0.000 0.000 0.313 238 F C 0.397 176.335 175.800 0.231 0.000 1.078 238 F CA -0.467 57.674 58.000 0.235 0.000 0.921 238 F CB 1.901 41.163 39.000 0.436 0.000 1.232 238 F HN 0.548 nan 8.300 nan 0.000 0.459 239 T N 0.719 115.505 114.554 0.387 0.000 2.812 239 T HA 0.803 5.153 4.350 0.000 0.000 0.294 239 T C -1.973 172.904 174.700 0.295 0.000 1.159 239 T CA -0.532 61.746 62.100 0.297 0.000 1.008 239 T CB 1.644 70.625 68.868 0.188 0.000 1.289 239 T HN 0.377 nan 8.240 nan 0.000 0.514 240 V N 3.187 123.247 119.914 0.244 0.000 2.588 240 V HA 0.622 4.742 4.120 0.000 0.000 0.304 240 V C -0.411 175.842 176.094 0.266 0.000 1.042 240 V CA -0.699 61.720 62.300 0.198 0.000 0.877 240 V CB 1.665 33.558 31.823 0.116 0.000 0.996 240 V HN 0.831 nan 8.190 nan 0.000 0.425 241 M N 2.879 122.709 119.600 0.384 0.000 2.530 241 M HA 0.611 5.091 4.480 0.000 0.000 0.307 241 M C -0.691 175.909 176.300 0.500 0.000 1.161 241 M CA -0.397 55.176 55.300 0.454 0.000 0.903 241 M CB 2.713 35.701 32.600 0.646 0.000 1.711 241 M HN 0.570 nan 8.290 nan 0.000 0.451 242 T N 0.518 115.285 114.554 0.355 0.000 2.876 242 T HA 0.520 4.871 4.350 0.000 0.000 0.289 242 T C -1.436 173.248 174.700 -0.026 0.000 1.014 242 T CA -0.602 61.661 62.100 0.273 0.000 0.986 242 T CB 1.930 70.964 68.868 0.276 0.000 1.021 242 T HN 0.526 nan 8.240 nan 0.000 0.458 243 D N 0.145 120.387 120.400 -0.263 0.000 2.934 243 D HA 0.662 5.302 4.640 0.000 0.000 0.230 243 D C 0.000 176.086 176.300 -0.358 0.000 1.204 243 D CA 0.421 54.105 54.000 -0.527 0.000 0.873 243 D CB 1.845 41.822 40.800 -1.372 0.000 1.645 243 D HN 0.966 nan 8.370 nan 0.000 0.502 244 G N 2.562 111.219 108.800 -0.239 0.000 2.331 244 G HA2 0.037 3.997 3.960 0.000 0.000 0.402 244 G HA3 0.037 3.997 3.960 0.000 0.000 0.402 244 G C -2.893 171.957 174.900 -0.084 0.000 1.275 244 G CA -0.844 44.152 45.100 -0.173 0.000 1.003 244 G HN 0.416 nan 8.290 nan 0.000 0.500 245 P HA 0.208 nan 4.420 nan 0.000 0.268 245 P C 0.843 178.179 177.300 0.060 0.000 1.208 245 P CA 0.768 63.829 63.100 -0.065 0.000 0.777 245 P CB 1.092 32.696 31.700 -0.161 0.000 0.875 246 S N -0.027 115.710 115.700 0.062 0.000 2.577 246 S HA 0.086 4.556 4.470 0.000 0.000 0.219 246 S C 0.753 175.315 174.600 -0.064 0.000 0.962 246 S CA -0.265 58.044 58.200 0.180 0.000 0.921 246 S CB -0.482 62.819 63.200 0.167 0.000 0.789 246 S HN 0.303 nan 8.310 nan 0.000 0.497 247 N N 2.035 120.608 118.700 -0.212 0.000 2.835 247 N HA 0.405 5.145 4.740 0.000 0.000 0.293 247 N C 1.104 175.980 175.510 -1.057 0.000 1.345 247 N CA 0.153 52.971 53.050 -0.386 0.000 0.760 247 N CB -1.157 37.170 38.487 -0.266 0.000 1.130 247 N HN 0.334 nan 8.380 nan 0.000 0.441 248 G N 0.690 108.663 108.800 -1.379 0.000 2.711 248 G HA2 -0.147 3.813 3.960 0.000 0.000 0.367 248 G HA3 -0.147 3.813 3.960 0.000 0.000 0.367 248 G C 0.112 173.968 174.900 -1.740 0.000 1.276 248 G CA 0.006 43.697 45.100 -2.348 0.000 1.193 248 G HN 0.289 nan 8.290 nan 0.000 0.704 249 Q N -0.805 118.085 119.800 -1.517 0.000 2.568 249 Q HA 0.244 4.584 4.340 0.000 0.000 0.367 249 Q C 0.550 176.423 176.000 -0.211 0.000 1.138 249 Q CA 1.076 56.625 55.803 -0.425 0.000 1.109 249 Q CB 0.399 29.068 28.738 -0.116 0.000 1.138 249 Q HN 0.804 nan 8.270 nan 0.000 0.419 250 A N 2.269 125.059 122.820 -0.049 0.000 2.475 250 A HA 0.702 5.022 4.320 0.000 0.000 0.281 250 A C -0.785 176.399 177.584 -0.667 0.000 1.263 250 A CA -0.308 51.589 52.037 -0.233 0.000 0.776 250 A CB 1.813 20.777 19.000 -0.061 0.000 1.347 250 A HN 0.570 nan 8.150 nan 0.000 0.443 251 S N -1.220 114.098 115.700 -0.637 0.000 2.549 251 S HA 0.768 5.239 4.470 0.000 0.000 0.297 251 S C -1.684 172.548 174.600 -0.613 0.000 1.115 251 S CA -0.306 57.577 58.200 -0.527 0.000 1.059 251 S CB 0.350 63.624 63.200 0.124 0.000 1.046 251 S HN 0.466 nan 8.310 nan 0.000 0.506 252 Y N 1.898 122.328 120.300 0.216 0.000 2.421 252 Y HA 0.563 5.113 4.550 0.000 0.000 0.339 252 Y C -0.010 175.832 175.900 -0.096 0.000 0.996 252 Y CA -1.006 57.158 58.100 0.106 0.000 1.046 252 Y CB 1.705 40.135 38.460 -0.050 0.000 1.226 252 Y HN 0.405 nan 8.280 nan 0.000 0.445 253 K N 3.807 124.186 120.400 -0.035 0.000 2.427 253 K HA 0.641 4.961 4.320 0.000 0.000 0.252 253 K C -1.350 174.905 176.600 -0.574 0.000 0.931 253 K CA -0.738 55.237 56.287 -0.520 0.000 0.793 253 K CB 2.842 34.727 32.500 -1.025 0.000 1.211 253 K HN 0.591 nan 8.250 nan 0.000 0.426 254 I N 2.866 123.002 120.570 -0.724 0.000 2.392 254 I HA 0.370 4.540 4.170 0.000 0.000 0.295 254 I C -0.758 174.950 176.117 -0.683 0.000 0.985 254 I CA -0.692 60.240 61.300 -0.613 0.000 1.221 254 I CB 0.676 38.150 38.000 -0.877 0.000 1.366 254 I HN 0.353 nan 8.210 nan 0.000 0.467 255 F N 4.635 124.496 119.950 -0.149 0.000 2.508 255 F HA 0.490 5.017 4.527 0.000 0.000 0.325 255 F C 0.126 175.891 175.800 -0.057 0.000 1.090 255 F CA -0.782 57.155 58.000 -0.105 0.000 0.945 255 F CB 1.643 40.590 39.000 -0.088 0.000 1.156 255 F HN 0.269 nan 8.300 nan 0.000 0.463 256 K N 5.435 125.873 120.400 0.063 0.000 2.394 256 K HA 0.623 4.943 4.320 0.000 0.000 0.260 256 K C -1.209 175.271 176.600 -0.201 0.000 0.967 256 K CA -0.613 55.560 56.287 -0.190 0.000 0.855 256 K CB 0.885 33.360 32.500 -0.042 0.000 1.101 256 K HN 0.789 nan 8.250 nan 0.000 0.433 257 M N 1.704 121.112 119.600 -0.319 0.000 2.518 257 M HA 0.511 4.991 4.480 0.000 0.000 0.300 257 M C -1.334 174.813 176.300 -0.255 0.000 1.175 257 M CA -0.792 54.377 55.300 -0.219 0.000 0.890 257 M CB 2.134 34.643 32.600 -0.152 0.000 1.710 257 M HN 0.417 nan 8.290 nan 0.000 0.453 258 E N 1.174 121.240 120.200 -0.224 0.000 2.234 258 E HA 0.396 4.746 4.350 0.000 0.000 0.266 258 E C -1.191 175.192 176.600 -0.362 0.000 0.877 258 E CA -0.825 55.429 56.400 -0.244 0.000 0.758 258 E CB 2.112 31.704 29.700 -0.180 0.000 1.170 258 E HN 0.694 nan 8.360 nan 0.000 0.415 259 K N 1.529 121.564 120.400 -0.607 0.000 3.156 259 K HA -0.272 4.048 4.320 0.000 0.000 0.266 259 K C 0.605 176.664 176.600 -0.901 0.000 0.966 259 K CA 0.552 56.061 56.287 -1.297 0.000 0.719 259 K CB -1.560 30.479 32.500 -0.768 0.000 1.333 259 K HN 1.102 nan 8.250 nan 0.000 0.468 260 G N 0.406 108.895 108.800 -0.518 0.000 2.187 260 G HA2 -0.390 3.570 3.960 0.000 0.000 0.261 260 G HA3 -0.390 3.570 3.960 0.000 0.000 0.261 260 G C -0.055 174.754 174.900 -0.152 0.000 1.000 260 G CA 1.107 46.106 45.100 -0.168 0.000 0.718 260 G HN 0.459 nan 8.290 nan 0.000 0.519 261 K N 0.150 120.436 120.400 -0.189 0.000 2.244 261 K HA 0.577 4.897 4.320 0.000 0.000 0.260 261 K C 0.276 176.807 176.600 -0.115 0.000 0.951 261 K CA -0.883 55.324 56.287 -0.133 0.000 0.826 261 K CB 1.626 34.048 32.500 -0.130 0.000 1.108 261 K HN -0.020 nan 8.250 nan 0.000 0.433 262 V N 5.855 125.720 119.914 -0.082 0.000 2.421 262 V HA -0.021 4.099 4.120 0.000 0.000 0.271 262 V C 1.168 177.240 176.094 -0.036 0.000 1.031 262 V CA -0.023 62.252 62.300 -0.041 0.000 1.032 262 V CB 0.668 32.494 31.823 0.004 0.000 1.009 262 V HN 0.749 nan 8.190 nan 0.000 0.477 263 V N 1.958 121.843 119.914 -0.048 0.000 3.590 263 V HA 0.421 4.541 4.120 0.000 0.000 0.265 263 V C 0.502 176.580 176.094 -0.026 0.000 1.239 263 V CA 0.547 62.822 62.300 -0.043 0.000 1.117 263 V CB -0.332 31.457 31.823 -0.057 0.000 0.818 263 V HN 0.779 nan 8.190 nan 0.000 0.451 264 K N 0.619 121.010 120.400 -0.015 0.000 2.598 264 K HA 0.569 4.889 4.320 0.000 0.000 0.271 264 K C -1.472 175.099 176.600 -0.048 0.000 0.947 264 K CA 0.342 56.614 56.287 -0.026 0.000 0.854 264 K CB 2.180 34.670 32.500 -0.016 0.000 1.401 264 K HN 0.449 nan 8.250 nan 0.000 0.415 265 S N 0.803 116.423 115.700 -0.134 0.000 2.536 265 S HA 0.695 5.165 4.470 0.000 0.000 0.271 265 S C -1.391 172.986 174.600 -0.371 0.000 1.134 265 S CA -0.748 57.246 58.200 -0.343 0.000 0.897 265 S CB 1.902 64.839 63.200 -0.439 0.000 1.094 265 S HN 0.245 nan 8.310 nan 0.000 0.473 266 V N 1.825 121.453 119.914 -0.476 0.000 2.709 266 V HA 0.550 4.670 4.120 0.000 0.000 0.308 266 V C -0.386 175.430 176.094 -0.462 0.000 1.062 266 V CA -0.642 61.443 62.300 -0.359 0.000 0.901 266 V CB 1.786 33.483 31.823 -0.210 0.000 1.003 266 V HN 1.033 nan 8.190 nan 0.000 0.425 267 E N 4.255 124.243 120.200 -0.354 0.000 2.146 267 E HA 0.464 4.814 4.350 0.000 0.000 0.282 267 E C -0.907 175.550 176.600 -0.239 0.000 0.989 267 E CA -0.608 55.591 56.400 -0.334 0.000 0.799 267 E CB 0.995 30.528 29.700 -0.277 0.000 1.088 267 E HN 0.607 nan 8.360 nan 0.000 0.397 268 L N 3.966 124.998 121.223 -0.318 0.000 2.455 268 L HA 0.073 4.413 4.340 0.000 0.000 0.272 268 L C 0.393 177.232 176.870 -0.051 0.000 1.174 268 L CA -0.059 54.548 54.840 -0.389 0.000 0.869 268 L CB 0.222 41.970 42.059 -0.519 0.000 1.130 268 L HN 0.627 nan 8.230 nan 0.000 0.474 269 D N 3.453 123.908 120.400 0.091 0.000 2.522 269 D HA 0.316 4.956 4.640 0.000 0.000 0.218 269 D C 0.084 176.452 176.300 0.113 0.000 1.149 269 D CA -0.180 53.894 54.000 0.123 0.000 0.981 269 D CB 0.702 41.585 40.800 0.139 0.000 1.041 269 D HN 0.540 nan 8.370 nan 0.000 0.518 270 A N 4.512 127.422 122.820 0.150 0.000 3.219 270 A HA 0.358 4.678 4.320 0.000 0.000 0.314 270 A C -2.373 175.478 177.584 0.444 0.000 1.081 270 A CA -1.181 50.936 52.037 0.133 0.000 0.995 270 A CB 0.112 19.154 19.000 0.069 0.000 1.067 270 A HN 0.380 nan 8.150 nan 0.000 0.533 271 P HA 0.004 nan 4.420 nan 0.000 0.265 271 P C 0.227 177.838 177.300 0.519 0.000 1.193 271 P CA 0.757 64.099 63.100 0.403 0.000 0.765 271 P CB 0.700 32.560 31.700 0.266 0.000 0.823 272 N N 0.329 119.359 118.700 0.550 0.000 2.965 272 N HA -0.198 4.542 4.740 0.000 0.000 0.232 272 N C -1.036 174.722 175.510 0.413 0.000 0.913 272 N CA 1.183 54.490 53.050 0.429 0.000 0.981 272 N CB -1.894 36.678 38.487 0.142 0.000 1.077 272 N HN 0.374 nan 8.380 nan 0.000 0.589 273 Y N 0.321 120.904 120.300 0.473 0.000 2.432 273 Y HA 0.603 5.153 4.550 0.000 0.000 0.322 273 Y C 0.741 176.928 175.900 0.479 0.000 1.246 273 Y CA -0.268 58.053 58.100 0.369 0.000 1.268 273 Y CB 1.193 39.755 38.460 0.170 0.000 1.276 273 Y HN 0.097 nan 8.280 nan 0.000 0.499 274 H N 1.580 120.738 119.070 0.146 0.000 3.017 274 H HA 0.283 4.839 4.556 0.000 0.000 0.340 274 H C -2.074 173.035 175.328 -0.365 0.000 1.014 274 H CA -0.587 55.540 56.048 0.131 0.000 1.341 274 H CB 0.852 30.863 29.762 0.414 0.000 1.739 274 H HN 0.689 nan 8.280 nan 0.000 0.506 275 Y N 2.752 122.586 120.300 -0.777 0.000 2.393 275 Y HA 0.410 4.961 4.550 0.000 0.000 0.341 275 Y C 0.041 175.784 175.900 -0.263 0.000 0.988 275 Y CA -0.451 57.354 58.100 -0.493 0.000 1.078 275 Y CB 2.002 40.099 38.460 -0.606 0.000 1.203 275 Y HN 0.535 nan 8.280 nan 0.000 0.453 276 E N 1.254 121.482 120.200 0.048 0.000 2.375 276 E HA 0.203 4.553 4.350 0.000 0.000 0.280 276 E C -1.314 175.347 176.600 0.103 0.000 0.972 276 E CA -1.050 55.405 56.400 0.092 0.000 0.782 276 E CB 1.983 31.745 29.700 0.103 0.000 1.229 276 E HN 0.680 nan 8.360 nan 0.000 0.439 277 E N 0.144 120.420 120.200 0.125 0.000 2.160 277 E HA -0.240 4.110 4.350 0.000 0.000 0.180 277 E C -0.731 175.935 176.600 0.111 0.000 1.452 277 E CA 0.132 56.603 56.400 0.119 0.000 0.683 277 E CB -1.671 28.077 29.700 0.080 0.000 1.072 277 E HN 0.315 nan 8.360 nan 0.000 0.332 278 c N 1.418 120.098 118.600 0.134 0.000 2.644 278 c HA 0.195 4.765 4.570 0.000 0.000 0.417 278 c C 1.174 175.356 174.090 0.152 0.000 1.304 278 c CA -0.260 56.159 56.329 0.150 0.000 2.035 278 c CB 0.655 43.263 42.510 0.164 0.000 2.673 278 c HN 0.438 nan 8.230 nan 0.000 0.602 279 S N 1.955 117.757 115.700 0.171 0.000 2.532 279 S HA 0.380 4.850 4.470 0.000 0.000 0.318 279 S C -0.312 174.419 174.600 0.217 0.000 1.083 279 S CA -0.447 57.870 58.200 0.196 0.000 1.131 279 S CB 0.247 63.569 63.200 0.203 0.000 0.973 279 S HN 0.835 nan 8.310 nan 0.000 0.468 280 c N 3.456 122.182 118.600 0.211 0.000 2.399 280 c HA 0.894 5.464 4.570 0.000 0.000 0.348 280 c C -0.455 173.797 174.090 0.270 0.000 1.183 280 c CA -0.958 55.469 56.329 0.163 0.000 2.023 280 c CB -0.159 42.426 42.510 0.126 0.000 2.361 280 c HN 0.912 nan 8.230 nan 0.000 0.521 281 Y N -0.188 120.162 120.300 0.083 0.000 2.581 281 Y HA 0.748 5.298 4.550 0.000 0.000 0.337 281 Y C -3.217 172.701 175.900 0.031 0.000 1.108 281 Y CA -2.789 55.383 58.100 0.119 0.000 1.033 281 Y CB 0.608 39.207 38.460 0.231 0.000 1.318 281 Y HN 0.452 nan 8.280 nan 0.000 0.459 282 P HA 0.314 nan 4.420 nan 0.000 0.284 282 P C -1.280 176.086 177.300 0.111 0.000 1.258 282 P CA -0.319 62.806 63.100 0.042 0.000 0.824 282 P CB 1.739 33.492 31.700 0.089 0.000 1.038 283 N N 0.944 119.636 118.700 -0.014 0.000 2.839 283 N HA 0.308 5.048 4.740 0.000 0.000 0.258 283 N C -0.781 174.694 175.510 -0.057 0.000 1.150 283 N CA 0.203 53.256 53.050 0.005 0.000 0.957 283 N CB 0.570 39.078 38.487 0.036 0.000 1.560 283 N HN 0.554 nan 8.380 nan 0.000 0.588 284 A N 2.360 125.158 122.820 -0.036 0.000 2.610 284 A HA 0.097 4.417 4.320 0.000 0.000 0.299 284 A C 1.482 179.035 177.584 -0.053 0.000 1.487 284 A CA 2.091 54.103 52.037 -0.042 0.000 0.743 284 A CB -2.090 16.880 19.000 -0.051 0.000 1.070 284 A HN 2.174 nan 8.150 nan 0.000 0.439 285 G N -1.906 106.867 108.800 -0.045 0.000 2.168 285 G HA2 -0.239 3.721 3.960 0.000 0.000 0.263 285 G HA3 -0.239 3.721 3.960 0.000 0.000 0.263 285 G C -0.090 174.741 174.900 -0.114 0.000 0.977 285 G CA 1.190 46.259 45.100 -0.051 0.000 0.659 285 G HN 1.383 nan 8.290 nan 0.000 0.533 286 E N -1.200 118.898 120.200 -0.170 0.000 2.410 286 E HA 0.727 5.077 4.350 0.000 0.000 0.269 286 E C -0.987 175.365 176.600 -0.413 0.000 0.937 286 E CA -1.158 55.070 56.400 -0.287 0.000 0.793 286 E CB 1.660 31.222 29.700 -0.230 0.000 1.314 286 E HN 0.102 nan 8.360 nan 0.000 0.447 287 I N 0.609 120.769 120.570 -0.683 0.000 2.530 287 I HA 0.298 4.468 4.170 0.000 0.000 0.297 287 I C -0.340 175.302 176.117 -0.791 0.000 1.011 287 I CA -0.204 60.609 61.300 -0.813 0.000 1.107 287 I CB 2.140 39.428 38.000 -1.188 0.000 1.285 287 I HN 0.310 nan 8.210 nan 0.000 0.436 288 T N 4.061 118.166 114.554 -0.748 0.000 2.848 288 T HA 0.548 4.898 4.350 0.000 0.000 0.285 288 T C -1.157 173.309 174.700 -0.390 0.000 0.995 288 T CA -0.406 61.346 62.100 -0.580 0.000 0.970 288 T CB 1.005 69.420 68.868 -0.756 0.000 0.976 288 T HN 0.551 nan 8.240 nan 0.000 0.441 289 c N 2.967 121.560 118.600 -0.013 0.000 2.396 289 c HA 0.707 5.277 4.570 0.000 0.000 0.321 289 c C 0.004 174.265 174.090 0.284 0.000 1.233 289 c CA -0.916 55.495 56.329 0.136 0.000 1.440 289 c CB 0.715 43.325 42.510 0.167 0.000 2.110 289 c HN 0.700 nan 8.230 nan 0.000 0.473 290 V N 2.784 122.858 119.914 0.265 0.000 2.370 290 V HA 0.513 4.633 4.120 0.000 0.000 0.283 290 V C 0.267 176.462 176.094 0.167 0.000 1.023 290 V CA -0.051 62.398 62.300 0.249 0.000 0.857 290 V CB 0.842 32.793 31.823 0.214 0.000 0.985 290 V HN 1.150 nan 8.190 nan 0.000 0.443 291 c N 3.780 122.456 118.600 0.128 0.000 3.018 291 c HA 0.729 5.299 4.570 0.000 0.000 0.393 291 c C 0.235 174.324 174.090 -0.002 0.000 2.195 291 c CA -1.003 55.379 56.329 0.088 0.000 1.696 291 c CB 1.447 44.065 42.510 0.180 0.000 2.455 291 c HN 0.900 nan 8.230 nan 0.000 0.478 292 R N 1.180 121.678 120.500 -0.004 0.000 2.437 292 R HA 0.409 4.749 4.340 0.000 0.000 0.310 292 R C -1.692 174.631 176.300 0.038 0.000 0.955 292 R CA -0.013 56.078 56.100 -0.015 0.000 0.851 292 R CB 0.919 31.198 30.300 -0.035 0.000 1.161 292 R HN 0.822 nan 8.270 nan 0.000 0.446 293 D N 3.400 123.841 120.400 0.068 0.000 2.454 293 D HA 0.077 4.717 4.640 0.000 0.000 0.225 293 D C -0.229 176.198 176.300 0.213 0.000 1.081 293 D CA -0.282 53.849 54.000 0.218 0.000 0.864 293 D CB 1.136 42.065 40.800 0.214 0.000 1.040 293 D HN 0.659 nan 8.370 nan 0.000 0.517 294 N N 3.048 121.943 118.700 0.325 0.000 2.412 294 N HA -0.000 4.740 4.740 0.000 0.000 0.184 294 N C 0.945 176.488 175.510 0.056 0.000 1.101 294 N CA 0.148 53.296 53.050 0.163 0.000 0.881 294 N CB 0.128 38.766 38.487 0.253 0.000 0.969 294 N HN 0.493 nan 8.380 nan 0.000 0.459 295 W N 1.051 122.098 121.300 -0.421 0.000 2.619 295 W HA 0.061 4.721 4.660 0.000 0.000 0.309 295 W C 0.298 176.712 176.519 -0.175 0.000 1.126 295 W CA 1.762 58.813 57.345 -0.491 0.000 1.472 295 W CB -0.677 28.243 29.460 -0.900 0.000 1.164 295 W HN 0.306 nan 8.180 nan 0.000 0.503 296 H N -1.444 117.461 119.070 -0.274 0.000 3.074 296 H HA 0.555 5.111 4.556 0.000 0.000 0.227 296 H C -0.399 174.706 175.328 -0.372 0.000 1.365 296 H CA -0.980 54.806 56.048 -0.436 0.000 1.078 296 H CB -0.339 28.909 29.762 -0.857 0.000 2.347 296 H HN 0.093 nan 8.280 nan 0.000 0.567 297 G N -0.592 108.183 108.800 -0.042 0.000 2.719 297 G HA2 0.418 4.378 3.960 0.000 0.000 0.298 297 G HA3 0.418 4.378 3.960 0.000 0.000 0.298 297 G C -0.044 174.792 174.900 -0.106 0.000 1.433 297 G CA -0.597 44.411 45.100 -0.153 0.000 1.034 297 G HN 0.137 nan 8.290 nan 0.000 0.517 298 S N 0.774 116.346 115.700 -0.214 0.000 2.501 298 S HA 0.022 4.492 4.470 0.000 0.000 0.220 298 S C 1.247 175.790 174.600 -0.095 0.000 0.997 298 S CA 0.017 58.084 58.200 -0.222 0.000 0.919 298 S CB -0.110 62.789 63.200 -0.501 0.000 0.778 298 S HN 0.822 nan 8.310 nan 0.000 0.523 299 N N 1.558 120.241 118.700 -0.029 0.000 2.478 299 N HA 0.266 5.006 4.740 0.000 0.000 0.275 299 N C -0.678 174.911 175.510 0.132 0.000 1.221 299 N CA -0.597 52.527 53.050 0.124 0.000 0.979 299 N CB 0.702 39.298 38.487 0.183 0.000 1.202 299 N HN 0.002 nan 8.380 nan 0.000 0.564 300 R N -0.045 120.503 120.500 0.080 0.000 2.346 300 R HA 0.453 4.793 4.340 0.000 0.000 0.311 300 R C -2.160 174.007 176.300 -0.222 0.000 0.983 300 R CA -1.572 54.510 56.100 -0.029 0.000 0.880 300 R CB 1.693 31.968 30.300 -0.042 0.000 1.100 300 R HN 0.542 nan 8.270 nan 0.000 0.453 301 P HA 0.179 nan 4.420 nan 0.000 0.276 301 P C -0.830 176.297 177.300 -0.289 0.000 1.244 301 P CA -0.290 62.106 63.100 -1.173 0.000 0.801 301 P CB 0.944 31.644 31.700 -1.667 0.000 1.006 302 W N -0.112 121.111 121.300 -0.129 0.000 3.032 302 W HA 0.679 5.339 4.660 0.000 0.000 0.341 302 W C -2.276 174.407 176.519 0.274 0.000 1.202 302 W CA -1.242 56.184 57.345 0.134 0.000 1.132 302 W CB 0.903 30.418 29.460 0.091 0.000 1.465 302 W HN 0.036 nan 8.180 nan 0.000 0.576 303 V N 1.747 122.052 119.914 0.651 0.000 2.891 303 V HA 0.461 4.581 4.120 0.000 0.000 0.304 303 V C -0.489 175.891 176.094 0.476 0.000 1.171 303 V CA -0.759 61.795 62.300 0.423 0.000 0.943 303 V CB 1.335 33.174 31.823 0.028 0.000 1.037 303 V HN 0.706 nan 8.190 nan 0.000 0.427 304 S N 3.551 119.542 115.700 0.485 0.000 2.547 304 S HA 0.967 5.437 4.470 0.000 0.000 0.281 304 S C -1.061 173.663 174.600 0.207 0.000 1.118 304 S CA -0.667 57.613 58.200 0.134 0.000 0.947 304 S CB 2.050 65.297 63.200 0.079 0.000 1.053 304 S HN 1.244 nan 8.310 nan 0.000 0.482 305 F N 0.119 120.064 119.950 -0.007 0.000 2.643 305 F HA 0.772 5.299 4.527 0.000 0.000 0.314 305 F C -0.482 175.236 175.800 -0.136 0.000 1.096 305 F CA -1.152 56.837 58.000 -0.017 0.000 0.953 305 F CB 0.603 39.604 39.000 0.001 0.000 1.345 305 F HN 0.633 nan 8.300 nan 0.000 0.468 309 N N 0.816 119.602 118.700 0.145 0.000 2.235 309 N HA 0.149 4.890 4.740 0.000 0.000 0.209 309 N C -0.156 175.416 175.510 0.102 0.000 1.122 309 N CA 0.293 53.414 53.050 0.120 0.000 0.845 309 N CB 0.832 39.359 38.487 0.067 0.000 1.004 309 N HN 0.068 nan 8.380 nan 0.000 0.499 310 L N 0.421 121.725 121.223 0.136 0.000 4.089 310 L HA -0.235 4.105 4.340 0.000 0.000 0.408 310 L C -0.352 176.594 176.870 0.126 0.000 1.184 310 L CA 0.713 55.590 54.840 0.061 0.000 0.947 310 L CB -2.189 39.845 42.059 -0.041 0.000 2.066 310 L HN 0.232 nan 8.230 nan 0.000 0.851 311 E N -0.002 120.271 120.200 0.122 0.000 2.194 311 E HA 0.500 4.850 4.350 0.000 0.000 0.284 311 E C -0.124 176.553 176.600 0.128 0.000 1.035 311 E CA -0.379 56.045 56.400 0.040 0.000 0.836 311 E CB 0.744 30.446 29.700 0.003 0.000 1.070 311 E HN 0.398 nan 8.360 nan 0.000 0.401 312 Y N 0.194 120.525 120.300 0.053 0.000 2.693 312 Y HA 0.604 5.154 4.550 0.000 0.000 0.331 312 Y C -0.551 175.404 175.900 0.092 0.000 1.092 312 Y CA -1.215 56.949 58.100 0.106 0.000 1.131 312 Y CB 1.311 39.818 38.460 0.078 0.000 1.318 312 Y HN 0.276 nan 8.280 nan 0.000 0.510 313 Q N 1.278 121.325 119.800 0.412 0.000 2.418 313 Q HA 0.707 5.048 4.340 0.000 0.000 0.282 313 Q C -1.463 174.705 176.000 0.279 0.000 1.044 313 Q CA -1.021 54.971 55.803 0.315 0.000 0.813 313 Q CB 3.592 32.569 28.738 0.398 0.000 1.428 313 Q HN 0.815 nan 8.270 nan 0.000 0.402 314 I N -2.745 117.773 120.570 -0.086 0.000 2.969 314 I HA 1.006 5.176 4.170 0.000 0.000 0.307 314 I C -0.289 175.269 176.117 -0.933 0.000 1.149 314 I CA -0.839 60.127 61.300 -0.557 0.000 1.008 314 I CB 2.501 40.223 38.000 -0.465 0.000 1.232 314 I HN 0.710 nan 8.210 nan 0.000 0.435 315 G N 1.606 109.627 108.800 -1.298 0.000 2.341 315 G HA2 0.508 4.468 3.960 0.000 0.000 0.299 315 G HA3 0.508 4.468 3.960 0.000 0.000 0.299 315 G C -2.573 171.824 174.900 -0.839 0.000 1.274 315 G CA -0.613 43.988 45.100 -0.832 0.000 0.853 315 G HN 0.596 nan 8.290 nan 0.000 0.493 316 Y N -0.468 119.574 120.300 -0.430 0.000 2.477 316 Y HA 0.574 5.125 4.550 0.000 0.000 0.347 316 Y C 0.702 176.546 175.900 -0.093 0.000 0.981 316 Y CA -0.717 57.234 58.100 -0.248 0.000 1.033 316 Y CB 2.074 40.371 38.460 -0.272 0.000 1.245 316 Y HN 0.442 nan 8.280 nan 0.000 0.455 317 I N 3.207 123.780 120.570 0.006 0.000 2.664 317 I HA -0.126 4.044 4.170 0.000 0.000 0.284 317 I C 0.359 176.446 176.117 -0.050 0.000 1.154 317 I CA 0.300 61.480 61.300 -0.199 0.000 1.402 317 I CB 0.295 38.185 38.000 -0.183 0.000 1.395 317 I HN 0.798 nan 8.210 nan 0.000 0.545 318 c N 3.370 121.930 118.600 -0.066 0.000 2.576 318 c HA 0.012 4.582 4.570 0.000 0.000 0.267 318 c C 1.631 175.694 174.090 -0.044 0.000 1.364 318 c CA -0.327 55.991 56.329 -0.019 0.000 1.723 318 c CB -1.492 41.017 42.510 -0.002 0.000 1.778 318 c HN 0.836 nan 8.230 nan 0.000 0.572 319 S N 1.393 117.047 115.700 -0.076 0.000 2.537 319 S HA 0.316 4.786 4.470 0.000 0.000 0.286 319 S C 1.470 175.894 174.600 -0.294 0.000 1.299 319 S CA 0.448 58.561 58.200 -0.144 0.000 1.067 319 S CB 0.651 63.768 63.200 -0.138 0.000 0.864 319 S HN 0.627 nan 8.310 nan 0.000 0.494 320 G N 3.399 111.975 108.800 -0.374 0.000 2.559 320 G HA2 -0.017 3.943 3.960 0.000 0.000 0.216 320 G HA3 -0.017 3.943 3.960 0.000 0.000 0.216 320 G C 0.322 174.636 174.900 -0.976 0.000 1.126 320 G CA 0.223 44.884 45.100 -0.731 0.000 0.778 320 G HN 0.667 nan 8.290 nan 0.000 0.543 321 V N 2.510 122.102 119.914 -0.538 0.000 2.276 321 V HA 0.256 4.376 4.120 0.000 0.000 0.249 321 V C -0.129 175.754 176.094 -0.352 0.000 1.160 321 V CA -0.916 61.136 62.300 -0.414 0.000 1.042 321 V CB -0.932 30.700 31.823 -0.318 0.000 1.224 321 V HN 0.191 nan 8.190 nan 0.000 0.496 322 F N 2.089 121.977 119.950 -0.102 0.000 2.578 322 F HA 0.256 4.783 4.527 0.000 0.000 0.376 322 F C 1.656 177.378 175.800 -0.130 0.000 1.085 322 F CA 0.400 58.339 58.000 -0.102 0.000 1.260 322 F CB 0.674 39.624 39.000 -0.083 0.000 1.095 322 F HN 0.480 nan 8.300 nan 0.000 0.573 323 G N 1.281 110.115 108.800 0.058 0.000 2.662 323 G HA2 -0.076 3.884 3.960 0.000 0.000 0.212 323 G HA3 -0.076 3.884 3.960 0.000 0.000 0.212 323 G C 0.278 175.141 174.900 -0.061 0.000 1.141 323 G CA -0.014 45.047 45.100 -0.066 0.000 0.797 323 G HN 0.516 nan 8.290 nan 0.000 0.531 324 D N 0.132 120.522 120.400 -0.016 0.000 2.414 324 D HA 0.207 4.847 4.640 0.000 0.000 0.251 324 D C -0.429 175.857 176.300 -0.024 0.000 1.252 324 D CA -0.270 53.708 54.000 -0.036 0.000 0.999 324 D CB 0.628 41.406 40.800 -0.037 0.000 1.093 324 D HN 0.092 nan 8.370 nan 0.000 0.515 325 N N 0.485 119.168 118.700 -0.028 0.000 2.503 325 N HA 0.204 4.944 4.740 0.000 0.000 0.287 325 N C -2.997 172.518 175.510 0.009 0.000 1.096 325 N CA -1.209 51.848 53.050 0.012 0.000 0.936 325 N CB 2.432 40.947 38.487 0.046 0.000 1.570 325 N HN 0.107 nan 8.380 nan 0.000 0.504 326 P HA 0.235 nan 4.420 nan 0.000 0.272 326 P C -0.811 176.495 177.300 0.009 0.000 1.254 326 P CA 0.097 63.240 63.100 0.072 0.000 0.795 326 P CB 1.130 32.898 31.700 0.113 0.000 1.022 327 R N -2.461 118.033 120.500 -0.009 0.000 2.774 327 R HA 0.539 4.879 4.340 0.000 0.000 0.279 327 R C -3.118 173.145 176.300 -0.062 0.000 1.022 327 R CA -1.719 54.335 56.100 -0.077 0.000 0.855 327 R CB 0.242 30.527 30.300 -0.025 0.000 1.279 327 R HN 0.182 nan 8.270 nan 0.000 0.485 328 P HA 0.161 nan 4.420 nan 0.000 0.282 328 P C -0.901 176.473 177.300 0.123 0.000 1.287 328 P CA -0.586 62.488 63.100 -0.045 0.000 0.792 328 P CB 0.510 32.123 31.700 -0.145 0.000 1.163 329 N N 0.523 119.295 118.700 0.120 0.000 2.453 329 N HA 0.027 4.767 4.740 0.000 0.000 0.253 329 N C -0.147 175.501 175.510 0.230 0.000 1.252 329 N CA 0.234 53.364 53.050 0.133 0.000 0.917 329 N CB -0.194 38.338 38.487 0.075 0.000 1.117 329 N HN 0.325 nan 8.380 nan 0.000 0.442 330 D N 0.982 121.455 120.400 0.122 0.000 2.376 330 D HA 0.069 4.709 4.640 0.000 0.000 0.278 330 D C 0.930 177.201 176.300 -0.048 0.000 1.384 330 D CA 0.393 54.361 54.000 -0.054 0.000 1.033 330 D CB 0.139 40.868 40.800 -0.118 0.000 1.102 330 D HN 0.545 nan 8.370 nan 0.000 0.530 331 G N 1.514 110.321 108.800 0.011 0.000 3.434 331 G HA2 0.263 4.223 3.960 0.000 0.000 0.197 331 G HA3 0.263 4.223 3.960 0.000 0.000 0.197 331 G C -0.259 174.603 174.900 -0.064 0.000 1.559 331 G CA -0.250 44.869 45.100 0.031 0.000 0.852 331 G HN 0.309 nan 8.290 nan 0.000 0.682 332 T N 0.546 115.128 114.554 0.046 0.000 2.795 332 T HA 0.594 4.944 4.350 0.000 0.000 0.282 332 T C 0.466 175.233 174.700 0.111 0.000 0.980 332 T CA 0.085 62.189 62.100 0.007 0.000 1.012 332 T CB 1.318 70.193 68.868 0.012 0.000 0.936 332 T HN 0.631 nan 8.240 nan 0.000 0.457 340 P HA -0.126 nan 4.420 nan 0.000 0.249 340 P C 0.361 177.204 177.300 -0.761 0.000 1.084 340 P CA 0.338 62.660 63.100 -1.295 0.000 0.773 340 P CB 0.233 31.086 31.700 -1.411 0.000 0.666 341 V N 3.954 123.539 119.914 -0.548 0.000 2.432 341 V HA 0.041 4.161 4.120 0.000 0.000 0.271 341 V C 1.960 177.796 176.094 -0.429 0.000 1.046 341 V CA 0.885 62.925 62.300 -0.433 0.000 0.945 341 V CB 0.794 32.341 31.823 -0.460 0.000 0.992 341 V HN 0.688 nan 8.190 nan 0.000 0.471 342 S N 2.734 118.205 115.700 -0.382 0.000 2.458 342 S HA -0.041 4.429 4.470 0.000 0.000 0.223 342 S C 1.231 175.691 174.600 -0.233 0.000 1.019 342 S CA 0.415 58.429 58.200 -0.310 0.000 0.937 342 S CB -0.150 62.878 63.200 -0.287 0.000 0.788 342 S HN 0.885 nan 8.310 nan 0.000 0.511 343 S N 2.654 118.207 115.700 -0.246 0.000 2.560 343 S HA 0.261 4.731 4.470 0.000 0.000 0.323 343 S C 0.552 175.027 174.600 -0.208 0.000 1.191 343 S CA -0.161 57.919 58.200 -0.200 0.000 1.231 343 S CB -0.609 62.478 63.200 -0.188 0.000 1.224 343 S HN 0.519 nan 8.310 nan 0.000 0.545 344 N N 2.189 120.809 118.700 -0.134 0.000 2.962 344 N HA -0.140 4.600 4.740 0.000 0.000 0.206 344 N C 0.763 176.228 175.510 -0.075 0.000 0.907 344 N CA 1.482 54.477 53.050 -0.092 0.000 1.029 344 N CB -1.613 36.815 38.487 -0.099 0.000 1.009 344 N HN 0.854 nan 8.380 nan 0.000 0.587 345 G N -0.040 108.685 108.800 -0.126 0.000 3.332 345 G HA2 0.408 4.368 3.960 0.000 0.000 0.242 345 G HA3 0.408 4.368 3.960 0.000 0.000 0.242 345 G C 0.824 175.718 174.900 -0.010 0.000 1.276 345 G CA 0.679 45.725 45.100 -0.091 0.000 0.988 345 G HN 0.528 nan 8.290 nan 0.000 0.517 346 A N -0.246 122.594 122.820 0.033 0.000 2.929 346 A HA 0.612 4.932 4.320 0.000 0.000 0.279 346 A C -0.052 177.655 177.584 0.205 0.000 1.418 346 A CA -0.378 51.714 52.037 0.092 0.000 1.035 346 A CB -0.290 18.750 19.000 0.066 0.000 1.047 346 A HN 0.539 nan 8.150 nan 0.000 0.609 347 Y N -1.912 118.407 120.300 0.031 0.000 2.324 347 Y HA 0.476 5.026 4.550 0.000 0.000 0.252 347 Y C 0.180 176.119 175.900 0.065 0.000 1.714 347 Y CA -0.105 58.026 58.100 0.052 0.000 1.044 347 Y CB 0.010 38.498 38.460 0.048 0.000 3.986 347 Y HN 0.880 nan 8.280 nan 0.000 0.246 348 G N 0.380 108.673 108.800 -0.846 0.000 2.356 348 G HA2 0.500 4.460 3.960 0.000 0.000 0.288 348 G HA3 0.500 4.460 3.960 0.000 0.000 0.288 348 G C -2.381 172.182 174.900 -0.562 0.000 1.302 348 G CA -0.034 44.749 45.100 -0.527 0.000 0.887 348 G HN 1.325 nan 8.290 nan 0.000 0.521 349 V N -0.182 119.560 119.914 -0.287 0.000 3.000 349 V HA 0.676 4.797 4.120 0.000 0.000 0.300 349 V C -0.255 175.643 176.094 -0.327 0.000 1.251 349 V CA -0.633 61.519 62.300 -0.248 0.000 0.972 349 V CB 1.848 33.640 31.823 -0.052 0.000 1.065 349 V HN 1.133 nan 8.190 nan 0.000 0.431 350 K N 3.617 123.594 120.400 -0.705 0.000 2.448 350 K HA 0.591 4.911 4.320 0.000 0.000 0.278 350 K C 0.032 176.504 176.600 -0.213 0.000 1.009 350 K CA 0.904 56.892 56.287 -0.498 0.000 0.995 350 K CB 0.756 32.822 32.500 -0.723 0.000 0.917 350 K HN 1.055 nan 8.250 nan 0.000 0.481 351 G N 2.522 111.274 108.800 -0.080 0.000 2.721 351 G HA2 0.636 4.596 3.960 0.000 0.000 0.296 351 G HA3 0.636 4.596 3.960 0.000 0.000 0.296 351 G C -1.591 173.349 174.900 0.067 0.000 1.383 351 G CA -0.910 44.190 45.100 -0.001 0.000 0.788 351 G HN 0.620 nan 8.290 nan 0.000 0.500 352 F N -1.987 117.891 119.950 -0.120 0.000 2.824 352 F HA 0.923 5.450 4.527 0.000 0.000 0.330 352 F C -0.410 175.311 175.800 -0.132 0.000 1.175 352 F CA -1.714 56.197 58.000 -0.148 0.000 0.974 352 F CB 1.660 40.495 39.000 -0.274 0.000 1.430 352 F HN 0.613 nan 8.300 nan 0.000 0.507 353 S N -0.241 115.334 115.700 -0.208 0.000 2.558 353 S HA 0.594 5.064 4.470 0.000 0.000 0.277 353 S C -1.996 172.663 174.600 0.098 0.000 1.143 353 S CA -0.662 57.479 58.200 -0.099 0.000 0.865 353 S CB 1.059 64.301 63.200 0.070 0.000 1.102 353 S HN 0.567 nan 8.310 nan 0.000 0.454 354 F N 2.317 122.539 119.950 0.454 0.000 2.467 354 F HA 0.500 5.027 4.527 0.000 0.000 0.336 354 F C 0.320 176.347 175.800 0.379 0.000 1.123 354 F CA -0.684 57.522 58.000 0.344 0.000 0.964 354 F CB 1.492 40.700 39.000 0.346 0.000 1.136 354 F HN 0.337 nan 8.300 nan 0.000 0.447 355 K N 3.874 124.437 120.400 0.271 0.000 2.234 355 K HA 0.352 4.672 4.320 0.000 0.000 0.282 355 K C -1.911 174.586 176.600 -0.173 0.000 1.039 355 K CA -0.334 55.851 56.287 -0.170 0.000 0.928 355 K CB 0.616 32.464 32.500 -1.088 0.000 1.039 355 K HN 0.658 nan 8.250 nan 0.000 0.470 356 Y N 3.521 123.869 120.300 0.080 0.000 2.402 356 Y HA 0.251 4.801 4.550 0.000 0.000 0.325 356 Y C 0.839 176.779 175.900 0.067 0.000 1.009 356 Y CA 0.370 58.545 58.100 0.126 0.000 1.278 356 Y CB 1.743 40.374 38.460 0.285 0.000 1.105 356 Y HN 1.070 nan 8.280 nan 0.000 0.476 357 G N 2.799 111.626 108.800 0.045 0.000 2.629 357 G HA2 -0.397 3.563 3.960 0.000 0.000 0.313 357 G HA3 -0.397 3.563 3.960 0.000 0.000 0.313 357 G C 0.890 175.757 174.900 -0.056 0.000 1.217 357 G CA 0.741 45.849 45.100 0.013 0.000 0.994 357 G HN 0.591 nan 8.290 nan 0.000 0.549 358 N N 2.571 121.289 118.700 0.030 0.000 2.280 358 N HA 0.232 4.972 4.740 0.000 0.000 0.192 358 N C 1.035 176.605 175.510 0.101 0.000 1.109 358 N CA 0.936 54.019 53.050 0.056 0.000 0.855 358 N CB 0.599 39.132 38.487 0.076 0.000 0.974 358 N HN 0.781 nan 8.380 nan 0.000 0.482 359 G N 0.236 109.095 108.800 0.098 0.000 2.535 359 G HA2 0.555 4.515 3.960 0.000 0.000 0.303 359 G HA3 0.555 4.515 3.960 0.000 0.000 0.303 359 G C -0.461 174.544 174.900 0.174 0.000 1.237 359 G CA -0.264 44.818 45.100 -0.029 0.000 0.986 359 G HN -0.049 nan 8.290 nan 0.000 0.494 360 V N -2.802 117.131 119.914 0.032 0.000 2.932 360 V HA 0.512 4.632 4.120 0.000 0.000 0.307 360 V C -1.672 174.653 176.094 0.385 0.000 1.147 360 V CA -1.140 61.376 62.300 0.360 0.000 0.951 360 V CB 1.904 33.929 31.823 0.337 0.000 1.031 360 V HN 0.780 nan 8.190 nan 0.000 0.426 361 W N 3.350 125.032 121.300 0.636 0.000 2.291 361 W HA 0.773 5.433 4.660 0.000 0.000 0.312 361 W C -0.375 176.287 176.519 0.239 0.000 1.061 361 W CA -0.270 57.437 57.345 0.604 0.000 1.296 361 W CB 1.531 31.489 29.460 0.831 0.000 1.223 361 W HN 0.458 nan 8.180 nan 0.000 0.421 362 I N 4.179 124.885 120.570 0.226 0.000 2.354 362 I HA 0.494 4.664 4.170 0.000 0.000 0.292 362 I C 0.832 176.733 176.117 -0.360 0.000 0.989 362 I CA -0.605 60.613 61.300 -0.136 0.000 1.188 362 I CB 1.157 39.043 38.000 -0.190 0.000 1.342 362 I HN 0.417 nan 8.210 nan 0.000 0.457 363 G N 5.603 113.934 108.800 -0.781 0.000 2.371 363 G HA2 0.821 4.781 3.960 0.000 0.000 0.326 363 G HA3 0.821 4.781 3.960 0.000 0.000 0.326 363 G C -0.815 173.548 174.900 -0.896 0.000 1.127 363 G CA -0.499 44.054 45.100 -0.912 0.000 0.885 363 G HN 0.793 nan 8.290 nan 0.000 0.477 364 R N -0.744 118.956 120.500 -1.333 0.000 2.741 364 R HA 0.565 4.906 4.340 0.000 0.000 0.276 364 R C -0.470 175.294 176.300 -0.894 0.000 1.028 364 R CA -0.809 54.787 56.100 -0.840 0.000 0.865 364 R CB 0.243 30.273 30.300 -0.450 0.000 1.268 364 R HN 0.633 nan 8.270 nan 0.000 0.475 365 T N -0.820 113.566 114.554 -0.280 0.000 2.898 365 T HA 0.239 4.589 4.350 0.000 0.000 0.301 365 T C 0.658 175.294 174.700 -0.106 0.000 1.049 365 T CA -0.645 61.429 62.100 -0.044 0.000 1.095 365 T CB 1.279 70.207 68.868 0.099 0.000 0.976 365 T HN 0.679 nan 8.240 nan 0.000 0.539 366 K N 0.734 121.111 120.400 -0.039 0.000 2.167 366 K HA 0.063 4.383 4.320 0.000 0.000 0.203 366 K C 1.503 178.092 176.600 -0.018 0.000 1.052 366 K CA 0.386 56.645 56.287 -0.045 0.000 0.956 366 K CB -0.008 32.483 32.500 -0.016 0.000 0.735 366 K HN 0.605 nan 8.250 nan 0.000 0.451 367 S N 0.440 116.145 115.700 0.009 0.000 2.603 367 S HA 0.026 4.496 4.470 0.000 0.000 0.268 367 S C 1.118 175.737 174.600 0.032 0.000 1.317 367 S CA -0.286 57.926 58.200 0.020 0.000 1.012 367 S CB 1.105 64.324 63.200 0.032 0.000 0.926 367 S HN 0.355 nan 8.310 nan 0.000 0.539 368 T N 0.646 115.222 114.554 0.036 0.000 3.040 368 T HA 0.264 4.614 4.350 0.000 0.000 0.250 368 T C 0.820 175.555 174.700 0.058 0.000 1.058 368 T CA -0.101 62.025 62.100 0.042 0.000 0.988 368 T CB -0.184 68.707 68.868 0.039 0.000 0.993 368 T HN 0.598 nan 8.240 nan 0.000 0.519 369 N N 0.550 119.294 118.700 0.073 0.000 2.445 369 N HA 0.227 4.967 4.740 0.000 0.000 0.204 369 N C 0.143 175.740 175.510 0.146 0.000 1.098 369 N CA 0.019 53.128 53.050 0.098 0.000 0.859 369 N CB 0.901 39.437 38.487 0.080 0.000 1.249 369 N HN 0.227 nan 8.380 nan 0.000 0.462 370 S N 0.252 116.046 115.700 0.158 0.000 2.718 370 S HA 0.427 4.897 4.470 0.000 0.000 0.300 370 S C 0.369 175.122 174.600 0.254 0.000 1.117 370 S CA -0.602 57.744 58.200 0.244 0.000 1.002 370 S CB 2.045 65.423 63.200 0.297 0.000 1.092 370 S HN 0.055 nan 8.310 nan 0.000 0.542 371 R N 1.716 122.428 120.500 0.353 0.000 4.518 371 R HA 0.236 4.576 4.340 0.000 0.000 0.243 371 R C -0.513 176.039 176.300 0.420 0.000 1.720 371 R CA -0.163 56.146 56.100 0.348 0.000 1.526 371 R CB -0.192 30.313 30.300 0.342 0.000 1.425 371 R HN 0.545 nan 8.270 nan 0.000 0.787 372 S N -0.686 115.179 115.700 0.275 0.000 2.500 372 S HA 0.806 5.276 4.470 0.000 0.000 0.301 372 S C 0.318 174.983 174.600 0.109 0.000 1.092 372 S CA -0.481 57.798 58.200 0.132 0.000 1.030 372 S CB 2.290 65.385 63.200 -0.174 0.000 1.031 372 S HN 0.541 nan 8.310 nan 0.000 0.483 373 G N 0.767 109.642 108.800 0.124 0.000 2.846 373 G HA2 0.124 4.084 3.960 0.000 0.000 0.660 373 G HA3 0.124 4.084 3.960 0.000 0.000 0.660 373 G C -1.095 173.977 174.900 0.287 0.000 1.464 373 G CA -0.376 44.813 45.100 0.149 0.000 0.891 373 G HN 1.433 nan 8.290 nan 0.000 0.552 374 F N 0.639 120.636 119.950 0.079 0.000 2.672 374 F HA 0.612 5.139 4.527 0.000 0.000 0.311 374 F C -0.478 175.347 175.800 0.043 0.000 1.113 374 F CA 0.075 58.114 58.000 0.066 0.000 0.996 374 F CB 1.756 40.833 39.000 0.129 0.000 1.286 374 F HN 1.081 nan 8.300 nan 0.000 0.441 375 E N 4.955 124.888 120.200 -0.445 0.000 2.412 375 E HA 0.515 4.865 4.350 0.000 0.000 0.279 375 E C -1.951 174.433 176.600 -0.361 0.000 0.984 375 E CA -1.192 55.083 56.400 -0.209 0.000 0.788 375 E CB 2.316 31.926 29.700 -0.150 0.000 1.277 375 E HN 0.389 nan 8.360 nan 0.000 0.455 376 M N 2.327 121.864 119.600 -0.105 0.000 2.268 376 M HA 0.497 4.977 4.480 0.000 0.000 0.344 376 M C -0.706 175.698 176.300 0.173 0.000 1.106 376 M CA -0.649 54.639 55.300 -0.021 0.000 1.010 376 M CB 0.794 33.428 32.600 0.058 0.000 1.649 376 M HN 0.590 nan 8.290 nan 0.000 0.443 377 I N 2.421 123.047 120.570 0.094 0.000 2.436 377 I HA 0.343 4.513 4.170 0.000 0.000 0.289 377 I C -0.895 175.187 176.117 -0.058 0.000 1.010 377 I CA -0.568 60.670 61.300 -0.103 0.000 1.098 377 I CB 2.189 39.871 38.000 -0.529 0.000 1.266 377 I HN 0.728 nan 8.210 nan 0.000 0.434 378 W N 7.737 128.739 121.300 -0.497 0.000 2.288 378 W HA 0.302 4.963 4.660 0.000 0.000 0.325 378 W C -1.084 175.210 176.519 -0.375 0.000 1.019 378 W CA -0.432 56.348 57.345 -0.941 0.000 1.403 378 W CB 1.120 29.579 29.460 -1.667 0.000 1.226 378 W HN 0.478 nan 8.180 nan 0.000 0.391 379 D N 9.449 129.331 120.400 -0.864 0.000 2.467 379 D HA 0.227 4.867 4.640 0.000 0.000 0.220 379 D C -2.190 173.412 176.300 -1.165 0.000 1.103 379 D CA -2.336 51.237 54.000 -0.712 0.000 0.886 379 D CB 1.336 41.938 40.800 -0.331 0.000 1.025 379 D HN 0.113 nan 8.370 nan 0.000 0.514 380 P HA 0.021 nan 4.420 nan 0.000 0.267 380 P C -0.454 176.562 177.300 -0.473 0.000 1.205 380 P CA -0.038 62.390 63.100 -1.119 0.000 0.765 380 P CB 0.342 31.716 31.700 -0.543 0.000 0.828 381 N N 1.835 120.371 118.700 -0.273 0.000 2.641 381 N HA -0.160 4.580 4.740 0.000 0.000 0.267 381 N C 0.658 176.115 175.510 -0.090 0.000 1.087 381 N CA 1.102 54.097 53.050 -0.090 0.000 0.731 381 N CB -1.655 36.800 38.487 -0.054 0.000 0.886 381 N HN 0.806 nan 8.380 nan 0.000 0.547 382 G N -1.275 107.491 108.800 -0.056 0.000 3.815 382 G HA2 0.010 3.970 3.960 0.000 0.000 0.265 382 G HA3 0.010 3.970 3.960 0.000 0.000 0.265 382 G C 0.667 175.605 174.900 0.063 0.000 1.026 382 G CA -0.158 44.914 45.100 -0.046 0.000 0.868 382 G HN 0.528 nan 8.290 nan 0.000 0.476 383 W N 2.287 123.556 121.300 -0.052 0.000 2.576 383 W HA 0.016 4.676 4.660 0.000 0.000 0.275 383 W C 1.473 178.028 176.519 0.058 0.000 1.241 383 W CA 1.807 59.150 57.345 -0.002 0.000 1.328 383 W CB 0.195 29.633 29.460 -0.037 0.000 1.092 383 W HN 0.224 nan 8.180 nan 0.000 0.586 384 T N -2.542 112.165 114.554 0.256 0.000 2.955 384 T HA 0.144 4.495 4.350 0.000 0.000 0.251 384 T C 0.302 175.057 174.700 0.091 0.000 1.002 384 T CA 0.003 62.217 62.100 0.190 0.000 0.970 384 T CB 0.401 69.408 68.868 0.232 0.000 1.091 384 T HN -0.256 nan 8.240 nan 0.000 0.495 385 E N 1.923 122.156 120.200 0.055 0.000 2.227 385 E HA 0.507 4.857 4.350 0.000 0.000 0.268 385 E C -0.923 175.665 176.600 -0.021 0.000 0.990 385 E CA -0.410 55.996 56.400 0.011 0.000 0.856 385 E CB 1.720 31.415 29.700 -0.008 0.000 1.159 385 E HN 0.114 nan 8.360 nan 0.000 0.401 386 T N 2.677 117.212 114.554 -0.032 0.000 2.770 386 T HA 0.435 4.785 4.350 0.000 0.000 0.297 386 T C -0.604 174.052 174.700 -0.074 0.000 0.997 386 T CA -0.610 61.457 62.100 -0.055 0.000 0.949 386 T CB 0.648 69.493 68.868 -0.038 0.000 0.941 386 T HN 0.233 nan 8.240 nan 0.000 0.457 387 D N 0.962 121.298 120.400 -0.107 0.000 3.158 387 D HA 0.512 5.152 4.640 0.000 0.000 0.314 387 D C 0.387 176.601 176.300 -0.143 0.000 1.308 387 D CA -0.546 53.389 54.000 -0.107 0.000 1.001 387 D CB 1.348 42.090 40.800 -0.097 0.000 1.389 387 D HN 0.344 nan 8.370 nan 0.000 0.595 388 S N -0.962 114.671 115.700 -0.111 0.000 2.617 388 S HA 0.089 4.559 4.470 0.000 0.000 0.278 388 S C 0.361 174.960 174.600 -0.003 0.000 1.082 388 S CA -0.294 57.849 58.200 -0.095 0.000 1.228 388 S CB 0.660 63.806 63.200 -0.089 0.000 1.130 388 S HN 0.456 nan 8.310 nan 0.000 0.621 389 S N 2.312 117.966 115.700 -0.078 0.000 2.586 389 S HA 0.822 5.292 4.470 0.000 0.000 0.274 389 S C -0.412 174.123 174.600 -0.107 0.000 1.281 389 S CA -0.622 57.463 58.200 -0.192 0.000 1.035 389 S CB 0.623 63.695 63.200 -0.215 0.000 0.962 389 S HN 0.409 nan 8.310 nan 0.000 0.512 390 F N -1.190 118.648 119.950 -0.187 0.000 2.789 390 F HA 0.735 5.262 4.527 0.000 0.000 0.319 390 F C 0.636 176.320 175.800 -0.193 0.000 1.168 390 F CA -0.594 57.250 58.000 -0.259 0.000 0.934 390 F CB 0.848 39.690 39.000 -0.263 0.000 1.375 390 F HN 0.519 nan 8.300 nan 0.000 0.480 391 S N -0.981 114.695 115.700 -0.039 0.000 2.539 391 S HA 0.545 5.015 4.470 0.000 0.000 0.226 391 S C -0.059 174.648 174.600 0.179 0.000 1.054 391 S CA 0.292 58.484 58.200 -0.013 0.000 0.910 391 S CB 0.377 63.590 63.200 0.020 0.000 0.818 391 S HN 0.496 nan 8.310 nan 0.000 0.490 395 Q N 4.041 124.030 119.800 0.316 0.000 2.394 395 Q HA 0.208 4.548 4.340 0.000 0.000 0.259 395 Q C -1.005 175.143 176.000 0.247 0.000 1.021 395 Q CA -0.671 55.326 55.803 0.323 0.000 0.805 395 Q CB 1.023 30.029 28.738 0.446 0.000 1.226 395 Q HN 0.479 nan 8.270 nan 0.000 0.476 396 D N 3.629 124.169 120.400 0.233 0.000 2.423 396 D HA 0.083 4.723 4.640 0.000 0.000 0.238 396 D C 0.613 177.097 176.300 0.307 0.000 1.142 396 D CA 0.536 54.666 54.000 0.216 0.000 0.884 396 D CB 0.994 41.911 40.800 0.195 0.000 1.199 396 D HN 0.624 nan 8.370 nan 0.000 0.438 397 I N -0.044 120.715 120.570 0.314 0.000 4.399 397 I HA 0.041 4.211 4.170 0.000 0.000 0.301 397 I C -0.302 176.107 176.117 0.485 0.000 1.198 397 I CA 0.205 61.781 61.300 0.460 0.000 1.315 397 I CB 0.851 39.060 38.000 0.349 0.000 1.452 397 I HN 0.060 nan 8.210 nan 0.000 0.457 398 V N 1.852 121.977 119.914 0.352 0.000 2.612 398 V HA 0.586 4.706 4.120 0.000 0.000 0.301 398 V C -0.053 176.129 176.094 0.146 0.000 1.059 398 V CA -1.062 61.393 62.300 0.258 0.000 0.886 398 V CB 1.635 33.648 31.823 0.316 0.000 1.007 398 V HN 0.226 nan 8.190 nan 0.000 0.426 399 A N 4.420 127.272 122.820 0.053 0.000 2.520 399 A HA 0.401 4.721 4.320 0.000 0.000 0.235 399 A C 1.218 178.797 177.584 -0.008 0.000 1.065 399 A CA 0.034 52.076 52.037 0.009 0.000 0.764 399 A CB -0.018 18.957 19.000 -0.041 0.000 1.002 399 A HN 0.877 nan 8.150 nan 0.000 0.502 400 I N 1.212 121.768 120.570 -0.022 0.000 2.530 400 I HA -0.230 3.940 4.170 0.000 0.000 0.257 400 I C 2.257 178.293 176.117 -0.135 0.000 1.179 400 I CA 1.783 63.050 61.300 -0.056 0.000 1.440 400 I CB -0.825 37.148 38.000 -0.045 0.000 1.087 400 I HN 0.839 nan 8.210 nan 0.000 0.440 401 T N -3.198 111.279 114.554 -0.128 0.000 3.118 401 T HA 0.064 4.414 4.350 0.000 0.000 0.260 401 T C 0.583 175.123 174.700 -0.267 0.000 1.139 401 T CA 0.182 62.171 62.100 -0.185 0.000 1.085 401 T CB -0.212 68.587 68.868 -0.115 0.000 0.934 401 T HN 0.189 nan 8.240 nan 0.000 0.518 402 D N 0.122 120.395 120.400 -0.212 0.000 2.340 402 D HA 0.315 4.955 4.640 0.000 0.000 0.240 402 D C -0.836 175.364 176.300 -0.166 0.000 1.001 402 D CA -0.657 53.231 54.000 -0.186 0.000 0.888 402 D CB 1.345 42.133 40.800 -0.019 0.000 1.310 402 D HN 0.335 nan 8.370 nan 0.000 0.474 403 W N 1.101 122.455 121.300 0.090 0.000 2.202 403 W HA 0.232 4.892 4.660 0.000 0.000 0.332 403 W C 1.316 177.920 176.519 0.142 0.000 1.263 403 W CA -0.197 57.211 57.345 0.106 0.000 1.223 403 W CB 0.683 30.192 29.460 0.081 0.000 1.128 403 W HN 0.306 nan 8.180 nan 0.000 0.573 404 S N 0.786 116.750 115.700 0.441 0.000 4.163 404 S HA 0.969 5.439 4.470 0.000 0.000 0.246 404 S C 0.182 174.989 174.600 0.344 0.000 1.069 404 S CA -0.169 58.242 58.200 0.352 0.000 1.544 404 S CB 1.393 64.816 63.200 0.370 0.000 1.166 404 S HN 1.023 nan 8.310 nan 0.000 0.747 405 G N -0.362 108.642 108.800 0.340 0.000 2.553 405 G HA2 0.279 4.239 3.960 0.000 0.000 0.106 405 G HA3 0.279 4.239 3.960 0.000 0.000 0.106 405 G C -1.706 173.464 174.900 0.452 0.000 1.126 405 G CA -0.674 44.651 45.100 0.375 0.000 1.075 405 G HN 0.557 nan 8.290 nan 0.000 0.472 406 Y N 1.789 122.235 120.300 0.243 0.000 2.457 406 Y HA 0.539 5.089 4.550 0.000 0.000 0.341 406 Y C 1.164 177.125 175.900 0.102 0.000 1.240 406 Y CA -0.267 57.984 58.100 0.250 0.000 1.437 406 Y CB 1.249 39.963 38.460 0.423 0.000 1.328 406 Y HN 0.829 nan 8.280 nan 0.000 0.588 407 S N 0.189 115.841 115.700 -0.081 0.000 2.537 407 S HA 0.911 5.381 4.470 0.000 0.000 0.270 407 S C -0.635 173.444 174.600 -0.869 0.000 1.142 407 S CA -0.391 57.430 58.200 -0.632 0.000 0.870 407 S CB 1.942 65.015 63.200 -0.211 0.000 1.112 407 S HN 1.018 nan 8.310 nan 0.000 0.466 408 G N 0.606 108.318 108.800 -1.815 0.000 2.695 408 G HA2 0.695 4.655 3.960 0.000 0.000 0.290 408 G HA3 0.695 4.655 3.960 0.000 0.000 0.290 408 G C -0.803 173.612 174.900 -0.808 0.000 1.410 408 G CA -0.397 44.198 45.100 -0.842 0.000 0.844 408 G HN 1.444 nan 8.290 nan 0.000 0.478 409 S N -0.977 114.584 115.700 -0.231 0.000 2.608 409 S HA 0.881 5.351 4.470 0.000 0.000 0.291 409 S C -0.626 174.238 174.600 0.441 0.000 1.146 409 S CA -0.653 57.469 58.200 -0.129 0.000 1.043 409 S CB 1.301 64.348 63.200 -0.255 0.000 1.037 409 S HN 1.569 nan 8.310 nan 0.000 0.520 410 F N -0.539 119.605 119.950 0.322 0.000 2.645 410 F HA 0.863 5.390 4.527 0.000 0.000 0.310 410 F C -1.034 174.942 175.800 0.294 0.000 1.102 410 F CA -1.203 57.014 58.000 0.362 0.000 0.952 410 F CB 0.568 39.825 39.000 0.428 0.000 1.326 410 F HN 0.501 nan 8.300 nan 0.000 0.456 411 V N 1.759 121.909 119.914 0.393 0.000 4.247 411 V HA 0.587 4.707 4.120 0.000 0.000 0.284 411 V C 0.430 176.652 176.094 0.213 0.000 1.349 411 V CA 0.123 62.540 62.300 0.195 0.000 0.885 411 V CB 1.436 33.400 31.823 0.235 0.000 1.296 411 V HN 1.326 nan 8.190 nan 0.000 0.458 412 L N -1.157 120.098 121.223 0.053 0.000 2.260 412 L HA -0.209 4.131 4.340 0.000 0.000 0.472 412 L C 1.240 178.123 176.870 0.022 0.000 0.712 412 L CA 2.674 57.535 54.840 0.035 0.000 3.149 412 L CB -1.802 40.285 42.059 0.046 0.000 0.710 412 L HN 0.695 nan 8.230 nan 0.000 0.750 413 T N -0.644 113.922 114.554 0.019 0.000 3.010 413 T HA 0.481 4.831 4.350 0.000 0.000 0.252 413 T C 1.507 176.209 174.700 0.002 0.000 1.047 413 T CA 1.523 63.627 62.100 0.006 0.000 1.140 413 T CB 0.187 69.049 68.868 -0.009 0.000 0.885 413 T HN 1.414 nan 8.240 nan 0.000 0.464 414 G N 0.710 109.513 108.800 0.005 0.000 2.213 414 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 414 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 414 G C 0.091 174.988 174.900 -0.004 0.000 0.991 414 G CA -0.092 45.010 45.100 0.003 0.000 0.629 414 G HN 0.364 nan 8.290 nan 0.000 0.517 415 L N 1.886 123.103 121.223 -0.011 0.000 2.461 415 L HA 0.382 4.722 4.340 0.000 0.000 0.259 415 L C 1.380 178.241 176.870 -0.014 0.000 1.248 415 L CA 1.115 55.944 54.840 -0.020 0.000 0.823 415 L CB 0.406 42.445 42.059 -0.034 0.000 1.111 415 L HN 0.419 nan 8.230 nan 0.000 0.516 416 D N -1.244 119.145 120.400 -0.019 0.000 2.538 416 D HA 0.164 4.804 4.640 0.000 0.000 0.231 416 D C -0.263 176.027 176.300 -0.017 0.000 1.229 416 D CA -0.222 53.770 54.000 -0.014 0.000 0.828 416 D CB -0.222 40.570 40.800 -0.013 0.000 1.035 416 D HN 0.450 nan 8.370 nan 0.000 0.495 417 c N -1.713 116.872 118.600 -0.024 0.000 3.332 417 c HA 0.736 5.306 4.570 0.000 0.000 0.329 417 c C -0.528 173.542 174.090 -0.034 0.000 1.434 417 c CA -1.213 55.098 56.329 -0.030 0.000 1.314 417 c CB 0.641 43.126 42.510 -0.042 0.000 1.664 417 c HN 0.123 nan 8.230 nan 0.000 0.457 418 I N 1.794 122.340 120.570 -0.040 0.000 2.359 418 I HA 0.406 4.577 4.170 0.000 0.000 0.294 418 I C 0.395 176.450 176.117 -0.103 0.000 0.987 418 I CA -0.326 60.950 61.300 -0.040 0.000 1.225 418 I CB 0.961 38.962 38.000 0.001 0.000 1.366 418 I HN 0.553 nan 8.210 nan 0.000 0.466 419 R N 7.523 127.950 120.500 -0.122 0.000 2.248 419 R HA 0.301 4.641 4.340 0.000 0.000 0.328 419 R C -2.406 173.712 176.300 -0.302 0.000 1.067 419 R CA -1.445 54.529 56.100 -0.211 0.000 0.924 419 R CB 0.947 31.126 30.300 -0.202 0.000 1.013 419 R HN 0.297 nan 8.270 nan 0.000 0.454 420 P HA 0.222 nan 4.420 nan 0.000 0.285 420 P C -0.586 176.470 177.300 -0.407 0.000 1.259 420 P CA -0.366 62.300 63.100 -0.725 0.000 0.794 420 P CB 1.187 32.029 31.700 -1.431 0.000 0.940 421 c N 3.269 121.658 118.600 -0.353 0.000 3.236 421 c HA 0.835 5.405 4.570 0.000 0.000 0.312 421 c C -0.519 173.399 174.090 -0.287 0.000 1.374 421 c CA -0.336 55.696 56.329 -0.495 0.000 1.455 421 c CB 1.418 43.003 42.510 -1.541 0.000 1.834 421 c HN 0.729 nan 8.230 nan 0.000 0.460 422 F N -0.307 119.479 119.950 -0.274 0.000 2.668 422 F HA 0.859 5.386 4.527 0.000 0.000 0.309 422 F C -1.541 174.385 175.800 0.211 0.000 1.117 422 F CA -1.232 56.604 58.000 -0.275 0.000 0.951 422 F CB 0.899 39.257 39.000 -1.070 0.000 1.323 422 F HN 0.827 nan 8.300 nan 0.000 0.451 423 W N 1.755 123.264 121.300 0.349 0.000 2.844 423 W HA 0.851 5.511 4.660 0.000 0.000 0.340 423 W C -2.296 174.385 176.519 0.270 0.000 1.093 423 W CA -1.585 55.917 57.345 0.261 0.000 1.212 423 W CB 0.966 30.562 29.460 0.227 0.000 1.422 423 W HN 0.543 nan 8.180 nan 0.000 0.515 424 V N 1.849 122.010 119.914 0.411 0.000 2.604 424 V HA 0.239 4.359 4.120 0.000 0.000 0.305 424 V C -0.237 176.102 176.094 0.407 0.000 1.043 424 V CA -0.798 61.609 62.300 0.178 0.000 0.888 424 V CB 1.799 33.564 31.823 -0.097 0.000 0.995 424 V HN 0.625 nan 8.190 nan 0.000 0.429 425 E N 4.427 124.889 120.200 0.438 0.000 2.174 425 E HA 0.459 4.809 4.350 0.000 0.000 0.282 425 E C -1.335 175.433 176.600 0.280 0.000 0.992 425 E CA -0.579 56.063 56.400 0.404 0.000 0.803 425 E CB 1.105 31.100 29.700 0.493 0.000 1.090 425 E HN 0.624 nan 8.360 nan 0.000 0.396 426 L N 6.924 128.288 121.223 0.235 0.000 2.287 426 L HA 0.389 4.729 4.340 0.000 0.000 0.280 426 L C -0.022 176.964 176.870 0.194 0.000 1.055 426 L CA -0.559 54.422 54.840 0.234 0.000 0.863 426 L CB 0.448 42.643 42.059 0.228 0.000 1.245 426 L HN 0.520 nan 8.230 nan 0.000 0.432 427 I N 4.035 124.714 120.570 0.181 0.000 2.471 427 I HA 0.232 4.402 4.170 0.000 0.000 0.286 427 I C 0.244 176.339 176.117 -0.036 0.000 1.079 427 I CA -0.168 61.175 61.300 0.071 0.000 1.398 427 I CB 0.395 38.417 38.000 0.035 0.000 1.403 427 I HN 0.511 nan 8.210 nan 0.000 0.530 428 R N 4.197 124.647 120.500 -0.083 0.000 2.803 428 R HA 0.781 5.121 4.340 0.000 0.000 0.276 428 R C 0.218 176.210 176.300 -0.514 0.000 0.978 428 R CA -0.412 55.543 56.100 -0.241 0.000 0.939 428 R CB 1.560 31.838 30.300 -0.037 0.000 1.179 428 R HN 0.904 nan 8.270 nan 0.000 0.472 429 G N 1.706 110.069 108.800 -0.728 0.000 2.475 429 G HA2 -0.234 3.726 3.960 0.000 0.000 0.223 429 G HA3 -0.234 3.726 3.960 0.000 0.000 0.223 429 G C -0.812 173.712 174.900 -0.628 0.000 1.201 429 G CA -0.670 43.864 45.100 -0.942 0.000 0.962 429 G HN 0.495 nan 8.290 nan 0.000 0.586 430 R N 1.800 121.986 120.500 -0.523 0.000 2.641 430 R HA 0.371 4.711 4.340 0.000 0.000 0.269 430 R C -1.103 175.031 176.300 -0.278 0.000 1.074 430 R CA -0.632 55.266 56.100 -0.338 0.000 1.133 430 R CB 0.841 30.994 30.300 -0.244 0.000 1.029 430 R HN 0.447 nan 8.270 nan 0.000 0.488 431 P HA -0.009 nan 4.420 nan 0.000 0.245 431 P C 0.064 177.230 177.300 -0.223 0.000 1.203 431 P CA 0.680 63.668 63.100 -0.187 0.000 0.792 431 P CB 0.478 32.111 31.700 -0.112 0.000 0.997 432 K N 0.467 120.660 120.400 -0.345 0.000 2.217 432 K HA 0.039 4.359 4.320 0.000 0.000 0.202 432 K C 1.041 177.456 176.600 -0.308 0.000 1.051 432 K CA 0.825 56.882 56.287 -0.384 0.000 0.952 432 K CB 0.150 32.107 32.500 -0.904 0.000 0.736 432 K HN 0.437 nan 8.250 nan 0.000 0.453 436 T N -0.551 113.843 114.554 -0.267 0.000 2.804 436 T HA 0.737 5.087 4.350 0.000 0.000 0.290 436 T C 0.994 175.536 174.700 -0.263 0.000 1.099 436 T CA -0.492 61.411 62.100 -0.328 0.000 1.011 436 T CB 0.969 69.334 68.868 -0.839 0.000 1.291 436 T HN 1.026 nan 8.240 nan 0.000 0.523 437 I N -2.418 118.069 120.570 -0.138 0.000 3.968 437 I HA 0.470 4.640 4.170 0.000 0.000 0.328 437 I C 0.263 176.405 176.117 0.041 0.000 1.290 437 I CA -0.848 60.449 61.300 -0.005 0.000 1.163 437 I CB 0.105 38.172 38.000 0.111 0.000 1.024 437 I HN 0.625 nan 8.210 nan 0.000 0.413 438 W N 0.780 122.036 121.300 -0.074 0.000 2.967 438 W HA 0.759 5.419 4.660 0.000 0.000 0.342 438 W C -1.309 175.146 176.519 -0.106 0.000 1.162 438 W CA -1.175 56.124 57.345 -0.077 0.000 1.085 438 W CB 0.631 30.043 29.460 -0.080 0.000 1.460 438 W HN -0.314 nan 8.180 nan 0.000 0.584 439 T N 1.535 116.196 114.554 0.178 0.000 3.109 439 T HA 0.410 4.760 4.350 0.000 0.000 0.311 439 T C -1.131 173.713 174.700 0.239 0.000 1.011 439 T CA -0.206 61.905 62.100 0.019 0.000 1.026 439 T CB 1.919 70.743 68.868 -0.073 0.000 1.047 439 T HN 0.575 nan 8.240 nan 0.000 0.448 440 S N 1.460 117.330 115.700 0.283 0.000 2.776 440 S HA 0.955 5.425 4.470 0.000 0.000 0.292 440 S C -1.014 173.668 174.600 0.137 0.000 1.187 440 S CA -0.334 57.993 58.200 0.212 0.000 0.834 440 S CB 1.778 65.112 63.200 0.223 0.000 1.199 440 S HN 1.095 nan 8.310 nan 0.000 0.514 441 G N 0.522 109.374 108.800 0.088 0.000 2.696 441 G HA2 0.595 4.555 3.960 0.000 0.000 0.295 441 G HA3 0.595 4.555 3.960 0.000 0.000 0.295 441 G C -1.302 173.636 174.900 0.063 0.000 1.398 441 G CA -0.339 44.814 45.100 0.087 0.000 0.920 441 G HN 0.660 nan 8.290 nan 0.000 0.492 442 S N -0.707 115.051 115.700 0.096 0.000 2.722 442 S HA 0.854 5.324 4.470 0.000 0.000 0.292 442 S C 0.251 174.913 174.600 0.103 0.000 1.135 442 S CA -0.411 57.834 58.200 0.075 0.000 1.003 442 S CB 1.552 64.813 63.200 0.102 0.000 1.067 442 S HN 1.329 nan 8.310 nan 0.000 0.546 443 S N 0.610 116.356 115.700 0.077 0.000 2.570 443 S HA 0.837 5.307 4.470 0.000 0.000 0.286 443 S C -0.801 173.858 174.600 0.099 0.000 1.099 443 S CA -0.900 57.374 58.200 0.125 0.000 0.913 443 S CB 0.919 64.164 63.200 0.075 0.000 1.085 443 S HN 0.764 nan 8.310 nan 0.000 0.480 444 I N -0.765 119.893 120.570 0.146 0.000 2.802 444 I HA 0.872 5.042 4.170 0.000 0.000 0.298 444 I C -0.875 175.275 176.117 0.055 0.000 1.176 444 I CA -0.887 60.432 61.300 0.030 0.000 1.025 444 I CB 2.282 40.342 38.000 0.101 0.000 1.243 444 I HN 0.860 nan 8.210 nan 0.000 0.424 445 S N 2.969 118.560 115.700 -0.182 0.000 2.564 445 S HA 0.842 5.312 4.470 0.000 0.000 0.274 445 S C -1.293 173.008 174.600 -0.500 0.000 1.124 445 S CA -0.581 57.584 58.200 -0.059 0.000 0.869 445 S CB 1.884 65.276 63.200 0.320 0.000 1.105 445 S HN 0.570 nan 8.310 nan 0.000 0.472 446 F N -0.412 119.239 119.950 -0.499 0.000 2.603 446 F HA 0.778 5.305 4.527 0.000 0.000 0.317 446 F C -0.076 175.549 175.800 -0.291 0.000 1.066 446 F CA -0.904 56.854 58.000 -0.403 0.000 0.941 446 F CB 1.853 40.523 39.000 -0.549 0.000 1.291 446 F HN 0.803 nan 8.300 nan 0.000 0.472 447 c N 0.687 119.324 118.600 0.062 0.000 2.802 447 c HA 0.642 5.212 4.570 0.000 0.000 0.307 447 c C 1.462 175.511 174.090 -0.068 0.000 1.222 447 c CA -0.335 55.945 56.329 -0.082 0.000 1.580 447 c CB 1.201 43.506 42.510 -0.343 0.000 2.119 447 c HN 1.085 nan 8.230 nan 0.000 0.479 448 G N 1.333 109.953 108.800 -0.299 0.000 3.029 448 G HA2 0.051 4.011 3.960 0.000 0.000 0.206 448 G HA3 0.051 4.011 3.960 0.000 0.000 0.206 448 G C 0.299 174.842 174.900 -0.594 0.000 1.295 448 G CA 1.774 46.444 45.100 -0.717 0.000 0.767 448 G HN 1.521 nan 8.290 nan 0.000 0.832 449 V N -1.076 118.593 119.914 -0.408 0.000 3.424 449 V HA -0.186 3.934 4.120 0.000 0.000 0.491 449 V C 0.751 176.659 176.094 -0.310 0.000 0.682 449 V CA 0.655 62.778 62.300 -0.296 0.000 2.038 449 V CB -0.927 30.766 31.823 -0.217 0.000 2.479 449 V HN 0.817 nan 8.190 nan 0.000 0.504 450 N N 1.184 119.755 118.700 -0.214 0.000 2.278 450 N HA 0.034 4.774 4.740 0.000 0.000 0.181 450 N C 1.054 176.481 175.510 -0.138 0.000 1.023 450 N CA 1.051 53.992 53.050 -0.182 0.000 0.862 450 N CB -0.091 38.316 38.487 -0.133 0.000 1.003 450 N HN 1.061 nan 8.380 nan 0.000 0.431 451 S N 0.188 115.826 115.700 -0.104 0.000 2.589 451 S HA 0.006 4.476 4.470 0.000 0.000 0.256 451 S C 0.097 174.661 174.600 -0.060 0.000 1.383 451 S CA -0.455 57.705 58.200 -0.066 0.000 0.983 451 S CB 0.352 63.524 63.200 -0.046 0.000 0.908 451 S HN 0.197 nan 8.310 nan 0.000 0.572 452 D N -0.751 119.634 120.400 -0.025 0.000 2.388 452 D HA 0.641 5.281 4.640 0.000 0.000 0.254 452 D C 0.207 176.525 176.300 0.030 0.000 1.111 452 D CA -0.078 53.920 54.000 -0.002 0.000 0.993 452 D CB 1.265 42.075 40.800 0.017 0.000 1.118 452 D HN 0.664 nan 8.370 nan 0.000 0.502 453 T N -0.731 113.865 114.554 0.070 0.000 2.573 453 T HA 0.712 5.062 4.350 0.000 0.000 0.259 453 T C -0.910 173.890 174.700 0.168 0.000 0.886 453 T CA -0.663 61.519 62.100 0.137 0.000 1.110 453 T CB 0.997 69.976 68.868 0.185 0.000 1.421 453 T HN 0.243 nan 8.240 nan 0.000 0.523 454 V N -0.897 119.169 119.914 0.255 0.000 3.120 454 V HA 0.793 4.914 4.120 0.000 0.000 0.303 454 V C 0.080 176.395 176.094 0.368 0.000 1.238 454 V CA -1.248 61.196 62.300 0.240 0.000 1.008 454 V CB 1.650 33.564 31.823 0.153 0.000 1.064 454 V HN 1.141 nan 8.190 nan 0.000 0.434 455 G N -0.221 108.764 108.800 0.308 0.000 2.451 455 G HA2 0.662 4.622 3.960 0.000 0.000 0.303 455 G HA3 0.662 4.622 3.960 0.000 0.000 0.303 455 G C -1.513 173.610 174.900 0.371 0.000 1.166 455 G CA -0.138 45.184 45.100 0.371 0.000 0.884 455 G HN 0.881 nan 8.290 nan 0.000 0.514 456 W N -0.776 120.549 121.300 0.042 0.000 2.669 456 W HA 0.562 5.222 4.660 0.000 0.000 0.450 456 W C -1.165 175.206 176.519 -0.246 0.000 0.979 456 W CA -0.794 56.386 57.345 -0.275 0.000 1.254 456 W CB 0.883 29.891 29.460 -0.753 0.000 1.432 456 W HN 0.742 nan 8.180 nan 0.000 0.625 457 S N 1.604 116.851 115.700 -0.754 0.000 2.647 457 S HA 0.560 5.030 4.470 0.000 0.000 0.300 457 S C -1.599 172.601 174.600 -0.666 0.000 1.129 457 S CA -0.411 57.508 58.200 -0.468 0.000 1.029 457 S CB 0.335 63.310 63.200 -0.375 0.000 1.007 457 S HN 0.319 nan 8.310 nan 0.000 0.484 458 W N 6.882 128.182 121.300 0.000 0.000 2.149 458 W HA 0.292 4.952 4.660 0.000 0.000 0.291 458 W C -2.555 174.005 176.519 0.069 0.000 0.875 458 W CA -1.762 55.600 57.345 0.028 0.000 1.885 458 W CB 0.799 30.381 29.460 0.203 0.000 2.062 458 W HN 0.533 nan 8.180 nan 0.000 0.391 459 P HA 0.023 nan 4.420 nan 0.000 0.289 459 P C 0.658 178.059 177.300 0.169 0.000 1.299 459 P CA 0.206 63.399 63.100 0.155 0.000 0.766 459 P CB 1.632 33.374 31.700 0.070 0.000 1.226 460 D N -0.744 119.763 120.400 0.179 0.000 2.097 460 D HA -0.056 4.584 4.640 0.000 0.000 0.197 460 D C 1.318 177.708 176.300 0.150 0.000 0.984 460 D CA 2.017 56.121 54.000 0.174 0.000 0.826 460 D CB -0.771 40.148 40.800 0.198 0.000 0.973 460 D HN 0.671 nan 8.370 nan 0.000 0.460 461 G N -0.582 108.303 108.800 0.142 0.000 2.136 461 G HA2 -0.136 3.824 3.960 0.000 0.000 0.242 461 G HA3 -0.136 3.824 3.960 0.000 0.000 0.242 461 G C 0.247 175.236 174.900 0.149 0.000 0.989 461 G CA 0.396 45.568 45.100 0.120 0.000 0.682 461 G HN 0.760 nan 8.290 nan 0.000 0.522 462 A N -0.177 122.764 122.820 0.201 0.000 2.310 462 A HA 0.710 5.030 4.320 0.000 0.000 0.299 462 A C 0.258 178.012 177.584 0.284 0.000 1.147 462 A CA -0.327 51.875 52.037 0.275 0.000 0.818 462 A CB 0.605 19.833 19.000 0.380 0.000 1.096 462 A HN 0.393 nan 8.150 nan 0.000 0.495 463 E N 1.908 122.286 120.200 0.298 0.000 2.044 463 E HA 0.372 4.722 4.350 0.000 0.000 0.282 463 E C -0.836 175.996 176.600 0.388 0.000 1.031 463 E CA 0.000 56.554 56.400 0.255 0.000 0.824 463 E CB 0.691 30.486 29.700 0.159 0.000 1.076 463 E HN 0.529 nan 8.360 nan 0.000 0.395 464 L N 4.437 125.845 121.223 0.308 0.000 2.352 464 L HA 0.533 4.873 4.340 0.000 0.000 0.269 464 L C -1.530 175.465 176.870 0.210 0.000 1.034 464 L CA -1.939 53.082 54.840 0.302 0.000 0.806 464 L CB 0.577 42.704 42.059 0.115 0.000 1.244 464 L HN 0.420 nan 8.230 nan 0.000 0.447 465 P HA 0.352 nan 4.420 nan 0.000 0.278 465 P C -0.985 176.618 177.300 0.504 0.000 1.266 465 P CA -0.427 62.831 63.100 0.263 0.000 0.807 465 P CB 0.905 32.698 31.700 0.155 0.000 1.094 466 F N -0.644 119.463 119.950 0.262 0.000 2.321 466 F HA 0.174 4.701 4.527 0.000 0.000 0.318 466 F C 2.174 178.046 175.800 0.119 0.000 1.129 466 F CA -0.957 57.151 58.000 0.179 0.000 1.074 466 F CB -0.887 38.208 39.000 0.159 0.000 1.432 466 F HN 0.218 nan 8.300 nan 0.000 0.502 467 T N 1.488 116.179 114.554 0.227 0.000 3.026 467 T HA -0.013 4.337 4.350 0.000 0.000 0.271 467 T C 0.705 175.496 174.700 0.151 0.000 1.149 467 T CA 0.915 63.086 62.100 0.119 0.000 1.088 467 T CB -0.836 68.054 68.868 0.037 0.000 0.857 467 T HN 0.347 nan 8.240 nan 0.000 0.551 468 I N 0.000 120.719 120.570 0.248 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.440 61.300 0.233 0.000 1.566 468 I CB 0.000 38.097 38.000 0.161 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494