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 2vgg_1_D DATA FIRST_RESID 62 DATA SEQUENCE PAAXXXTFLE HLCLLXIDSE PVAARSTSII ATIGPASRSV ERLKEMIKAG DATA SEQUENCE MNIARLNFSH GSHEYHAESI ANVREAVESF AGSPLSYRPV AIALDTKGPE DATA SEQUENCE IRTGILXXXX ESEVELVKGS QXLVTVDPAF RTRGNANTVW VDYPNIVRVV DATA SEQUENCE PVGGRIYIDD GLISLVVQKI XPEXLVTQVE NGGVLGSRKG VNLPGAQVDL DATA SEQUENCE PGLSEQDVRD LRFGVEHGVD IVFASFVRKA SDVAAVRAAL GPEGHGIKII DATA SEQUENCE SKIENHEGVK RFDEILEVSD GIMVARGDLG IEIPAEKVFL AQKMMIGRCN DATA SEQUENCE LAGKPVVCAT QMLESMITKP RPTRAETSDV ANAVLDGADC IMLSGETAKG DATA SEQUENCE NFPVEAVKMQ HAIAREAEAA VYHRQLFEEL RRAAPLSRDP TEVTAIGAVE DATA SEQUENCE AAFKCCAAAI IVLTTTGHSA QLLSRYRPRA AVIAVTRSAQ AARQVHLCRG DATA SEQUENCE VFPLLYREPP EAIWADDVDR RVQFGIESGK LRGFLRVGDL VIVVTGWRPG DATA SEQUENCE SGYTNIMRVL SI 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 62 P HA 0.000 nan 4.420 nan 0.000 0.216 62 P C 0.000 177.330 177.300 0.050 0.000 1.155 62 P CA 0.000 63.127 63.100 0.045 0.000 0.800 62 P CB 0.000 31.710 31.700 0.016 0.000 0.726 63 A N 0.647 123.475 122.820 0.014 0.000 1.978 63 A HA 0.279 4.589 4.320 -0.017 0.000 0.220 63 A C 1.371 179.084 177.584 0.215 0.000 1.170 63 A CA 1.965 53.975 52.037 -0.046 0.000 0.636 63 A CB -1.228 17.651 19.000 -0.200 0.000 0.810 63 A HN 0.542 nan 8.150 nan 0.000 0.448 69 F N 0.264 120.187 119.950 -0.046 0.000 2.187 69 F HA 0.166 4.693 4.527 -0.001 0.000 0.295 69 F C 2.043 177.796 175.800 -0.078 0.000 1.091 69 F CA 0.713 58.639 58.000 -0.123 0.000 1.308 69 F CB -0.042 38.977 39.000 0.031 0.000 1.030 69 F HN 0.496 nan 8.300 nan 0.000 0.487 70 L N 1.268 122.456 121.223 -0.059 0.000 1.956 70 L HA -0.271 4.059 4.340 -0.017 0.000 0.216 70 L C 2.327 179.077 176.870 -0.200 0.000 1.073 70 L CA 2.283 57.023 54.840 -0.166 0.000 0.762 70 L CB -1.254 40.776 42.059 -0.047 0.000 0.889 70 L HN 0.292 nan 8.230 nan 0.000 0.433 71 E N -1.543 118.587 120.200 -0.118 0.000 2.068 71 E HA -0.415 3.925 4.350 -0.017 0.000 0.207 71 E C 2.177 178.669 176.600 -0.180 0.000 1.032 71 E CA 1.862 58.193 56.400 -0.114 0.000 0.839 71 E CB -0.277 29.389 29.700 -0.058 0.000 0.758 71 E HN 0.713 nan 8.360 nan 0.000 0.457 72 H N 0.385 119.225 119.070 -0.383 0.000 2.261 72 H HA -0.204 4.343 4.556 -0.014 0.000 0.290 72 H C 2.162 177.270 175.328 -0.367 0.000 1.081 72 H CA 2.495 58.255 56.048 -0.480 0.000 1.196 72 H CB -0.689 28.549 29.762 -0.873 0.000 1.350 72 H HN 0.142 nan 8.280 nan 0.000 0.498 73 L N -0.545 120.340 121.223 -0.564 0.000 1.991 73 L HA -0.367 3.962 4.340 -0.017 0.000 0.221 73 L C 2.882 179.534 176.870 -0.363 0.000 1.079 73 L CA 1.863 56.388 54.840 -0.524 0.000 0.778 73 L CB -0.967 40.786 42.059 -0.510 0.000 0.893 73 L HN 0.515 nan 8.230 nan 0.000 0.437 74 C N -0.324 118.811 119.300 -0.275 0.000 2.399 74 C HA -0.138 4.311 4.460 -0.017 0.000 0.296 74 C C 2.232 177.121 174.990 -0.169 0.000 1.415 74 C CA 0.503 59.410 59.018 -0.186 0.000 1.798 74 C CB -1.321 26.336 27.740 -0.139 0.000 1.802 74 C HN 0.453 nan 8.230 nan 0.000 0.549 75 L N -0.719 120.374 121.223 -0.216 0.000 2.906 75 L HA 0.269 4.599 4.340 -0.017 0.000 0.255 75 L C 0.887 177.651 176.870 -0.178 0.000 1.166 75 L CA -0.118 54.622 54.840 -0.167 0.000 0.977 75 L CB -0.162 41.817 42.059 -0.133 0.000 1.313 75 L HN 0.294 nan 8.230 nan 0.000 0.549 79 D N 1.843 122.236 120.400 -0.012 0.000 2.398 79 D HA 0.171 4.801 4.640 -0.017 0.000 0.210 79 D C 0.822 177.122 176.300 -0.000 0.000 1.094 79 D CA 0.505 54.502 54.000 -0.005 0.000 0.839 79 D CB 0.960 41.756 40.800 -0.005 0.000 0.963 79 D HN 0.192 nan 8.370 nan 0.000 0.506 80 S N 1.947 117.646 115.700 -0.001 0.000 3.065 80 S HA 0.003 4.462 4.470 -0.017 0.000 0.311 80 S C 0.217 174.825 174.600 0.013 0.000 1.204 80 S CA -0.475 57.729 58.200 0.007 0.000 1.040 80 S CB -0.244 62.960 63.200 0.006 0.000 1.436 80 S HN -0.068 nan 8.310 nan 0.000 0.532 81 E N 4.632 124.841 120.200 0.015 0.000 2.558 81 E HA 0.102 4.442 4.350 -0.017 0.000 0.255 81 E C -1.993 174.622 176.600 0.026 0.000 0.968 81 E CA -1.647 54.764 56.400 0.019 0.000 0.939 81 E CB -0.255 29.456 29.700 0.019 0.000 0.921 81 E HN 0.456 nan 8.360 nan 0.000 0.477 82 P HA 0.081 nan 4.420 nan 0.000 0.269 82 P C -0.655 176.669 177.300 0.040 0.000 1.215 82 P CA -0.178 62.943 63.100 0.034 0.000 0.780 82 P CB 0.663 32.377 31.700 0.023 0.000 0.898 83 V N 1.655 121.596 119.914 0.046 0.000 2.614 83 V HA 0.656 4.766 4.120 -0.017 0.000 0.281 83 V C -1.056 175.070 176.094 0.053 0.000 1.031 83 V CA 0.276 62.604 62.300 0.047 0.000 0.899 83 V CB 0.800 32.645 31.823 0.037 0.000 1.037 83 V HN 0.934 nan 8.190 nan 0.000 0.456 84 A N 4.751 127.612 122.820 0.069 0.000 2.487 84 A HA 0.680 4.989 4.320 -0.017 0.000 0.289 84 A C -0.279 177.370 177.584 0.109 0.000 0.888 84 A CA -0.084 51.996 52.037 0.072 0.000 0.682 84 A CB -0.228 18.804 19.000 0.052 0.000 1.078 84 A HN 2.290 nan 8.150 nan 0.000 0.359 85 A N 1.931 124.815 122.820 0.107 0.000 2.580 85 A HA 0.470 4.780 4.320 -0.017 0.000 0.244 85 A C 0.871 178.619 177.584 0.273 0.000 1.045 85 A CA 1.113 53.260 52.037 0.182 0.000 0.761 85 A CB -0.258 18.584 19.000 -0.263 0.000 0.962 85 A HN 2.013 nan 8.150 nan 0.000 0.512 86 R N 1.823 122.487 120.500 0.274 0.000 2.694 86 R HA 0.351 4.680 4.340 -0.017 0.000 0.268 86 R C 0.595 177.061 176.300 0.276 0.000 1.061 86 R CA 0.435 56.645 56.100 0.185 0.000 1.133 86 R CB 0.369 30.685 30.300 0.027 0.000 1.020 86 R HN 0.590 nan 8.270 nan 0.000 0.475 87 S N -0.205 115.583 115.700 0.146 0.000 2.554 87 S HA 0.039 4.499 4.470 -0.017 0.000 0.227 87 S C 0.042 174.620 174.600 -0.036 0.000 1.050 87 S CA -0.317 57.897 58.200 0.022 0.000 0.927 87 S CB 0.132 63.343 63.200 0.018 0.000 0.859 87 S HN 0.671 nan 8.310 nan 0.000 0.494 88 T N 3.951 118.513 114.554 0.013 0.000 2.751 88 T HA 0.350 4.689 4.350 -0.017 0.000 0.290 88 T C 0.137 174.848 174.700 0.018 0.000 0.919 88 T CA -0.017 62.087 62.100 0.007 0.000 1.136 88 T CB 0.501 69.378 68.868 0.015 0.000 0.875 88 T HN 0.249 nan 8.240 nan 0.000 0.532 89 S N 2.990 118.696 115.700 0.009 0.000 2.614 89 S HA 0.450 4.909 4.470 -0.017 0.000 0.265 89 S C 0.362 174.975 174.600 0.022 0.000 1.303 89 S CA -0.721 57.491 58.200 0.020 0.000 1.000 89 S CB 0.491 63.716 63.200 0.041 0.000 0.935 89 S HN 0.544 nan 8.310 nan 0.000 0.551 90 I N 1.652 122.229 120.570 0.011 0.000 2.433 90 I HA 0.420 4.579 4.170 -0.017 0.000 0.292 90 I C -0.814 175.317 176.117 0.023 0.000 1.001 90 I CA -0.420 60.895 61.300 0.025 0.000 1.119 90 I CB 1.336 39.358 38.000 0.037 0.000 1.289 90 I HN 0.419 nan 8.210 nan 0.000 0.438 91 I N 5.621 126.222 120.570 0.051 0.000 2.354 91 I HA 0.574 4.734 4.170 -0.017 0.000 0.292 91 I C 0.052 176.218 176.117 0.082 0.000 0.989 91 I CA -0.394 60.959 61.300 0.088 0.000 1.188 91 I CB 1.689 39.778 38.000 0.148 0.000 1.342 91 I HN 0.573 nan 8.210 nan 0.000 0.457 92 A N 4.408 127.275 122.820 0.079 0.000 2.331 92 A HA 0.693 5.003 4.320 -0.017 0.000 0.320 92 A C -0.201 177.442 177.584 0.097 0.000 1.138 92 A CA -0.499 51.585 52.037 0.078 0.000 0.790 92 A CB 1.000 20.035 19.000 0.058 0.000 1.206 92 A HN 0.628 nan 8.150 nan 0.000 0.470 93 T N 3.694 118.311 114.554 0.106 0.000 2.832 93 T HA 0.342 4.682 4.350 -0.017 0.000 0.296 93 T C 0.392 175.160 174.700 0.112 0.000 0.968 93 T CA -0.046 62.129 62.100 0.125 0.000 1.107 93 T CB 0.140 69.089 68.868 0.135 0.000 0.916 93 T HN 0.393 nan 8.240 nan 0.000 0.517 94 I N 3.335 123.979 120.570 0.124 0.000 2.441 94 I HA 0.556 4.716 4.170 -0.017 0.000 0.287 94 I C 0.993 177.197 176.117 0.145 0.000 1.049 94 I CA 0.139 61.507 61.300 0.113 0.000 1.381 94 I CB 0.347 38.409 38.000 0.103 0.000 1.409 94 I HN 0.830 nan 8.210 nan 0.000 0.523 95 G N 6.521 115.391 108.800 0.117 0.000 2.606 95 G HA2 0.454 4.404 3.960 -0.017 0.000 0.300 95 G HA3 0.454 4.404 3.960 -0.017 0.000 0.300 95 G C -2.634 172.327 174.900 0.102 0.000 1.360 95 G CA -0.492 44.693 45.100 0.141 0.000 0.783 95 G HN 0.250 nan 8.290 nan 0.000 0.484 96 P HA -0.089 nan 4.420 nan 0.000 0.217 96 P C 1.736 179.055 177.300 0.031 0.000 1.148 96 P CA 2.190 65.332 63.100 0.069 0.000 0.834 96 P CB 0.201 31.925 31.700 0.040 0.000 0.783 97 A N -1.057 121.778 122.820 0.025 0.000 2.238 97 A HA 0.121 4.431 4.320 -0.017 0.000 0.208 97 A C 1.136 178.727 177.584 0.012 0.000 1.177 97 A CA 1.159 53.200 52.037 0.006 0.000 0.804 97 A CB -0.624 18.377 19.000 0.001 0.000 0.823 97 A HN 0.277 nan 8.150 nan 0.000 0.482 98 S N -2.399 113.315 115.700 0.023 0.000 2.665 98 S HA 0.301 4.761 4.470 -0.017 0.000 0.226 98 S C 0.262 174.873 174.600 0.018 0.000 0.773 98 S CA -0.346 57.869 58.200 0.024 0.000 1.041 98 S CB -0.408 62.814 63.200 0.037 0.000 1.570 98 S HN 0.383 nan 8.310 nan 0.000 0.470 99 R N 1.783 122.284 120.500 0.001 0.000 2.308 99 R HA 0.251 4.581 4.340 -0.017 0.000 0.202 99 R C 0.636 176.921 176.300 -0.026 0.000 0.898 99 R CA 0.767 56.849 56.100 -0.029 0.000 1.046 99 R CB 0.441 30.698 30.300 -0.071 0.000 1.026 99 R HN 0.566 nan 8.270 nan 0.000 0.512 100 S N -0.347 115.346 115.700 -0.010 0.000 2.505 100 S HA 0.045 4.505 4.470 -0.017 0.000 0.276 100 S C 1.541 176.143 174.600 0.002 0.000 1.274 100 S CA -0.690 57.506 58.200 -0.008 0.000 1.053 100 S CB 1.621 64.818 63.200 -0.005 0.000 0.919 100 S HN -0.028 nan 8.310 nan 0.000 0.490 101 V N 3.187 123.102 119.914 0.001 0.000 2.311 101 V HA -0.228 3.882 4.120 -0.017 0.000 0.256 101 V C 2.678 178.782 176.094 0.015 0.000 1.077 101 V CA 2.448 64.754 62.300 0.010 0.000 1.067 101 V CB -0.886 30.938 31.823 0.002 0.000 0.659 101 V HN 0.846 nan 8.190 nan 0.000 0.451 102 E N -0.493 119.711 120.200 0.007 0.000 2.072 102 E HA -0.192 4.148 4.350 -0.017 0.000 0.191 102 E C 2.262 178.876 176.600 0.024 0.000 0.985 102 E CA 1.264 57.670 56.400 0.010 0.000 0.801 102 E CB -0.403 29.298 29.700 0.002 0.000 0.750 102 E HN 0.543 nan 8.360 nan 0.000 0.452 103 R N 0.308 120.820 120.500 0.020 0.000 2.083 103 R HA -0.114 4.216 4.340 -0.017 0.000 0.237 103 R C 2.192 178.516 176.300 0.040 0.000 1.137 103 R CA 0.874 56.989 56.100 0.026 0.000 0.951 103 R CB -0.391 29.919 30.300 0.016 0.000 0.851 103 R HN 0.078 nan 8.270 nan 0.000 0.434 104 L N 1.108 122.356 121.223 0.043 0.000 1.989 104 L HA -0.181 4.149 4.340 -0.017 0.000 0.211 104 L C 2.017 178.941 176.870 0.091 0.000 1.071 104 L CA 1.935 56.809 54.840 0.057 0.000 0.749 104 L CB -1.076 41.017 42.059 0.055 0.000 0.890 104 L HN 0.213 nan 8.230 nan 0.000 0.431 105 K N -0.431 120.039 120.400 0.117 0.000 2.044 105 K HA -0.235 4.074 4.320 -0.017 0.000 0.210 105 K C 1.990 178.695 176.600 0.175 0.000 1.049 105 K CA 1.729 58.142 56.287 0.209 0.000 0.927 105 K CB -0.191 32.387 32.500 0.130 0.000 0.713 105 K HN 0.368 nan 8.250 nan 0.000 0.443 106 E N 0.404 120.665 120.200 0.101 0.000 2.058 106 E HA -0.208 4.132 4.350 -0.017 0.000 0.194 106 E C 2.058 178.689 176.600 0.051 0.000 0.997 106 E CA 1.520 57.964 56.400 0.073 0.000 0.801 106 E CB -0.054 29.677 29.700 0.051 0.000 0.746 106 E HN 0.313 nan 8.360 nan 0.000 0.450 107 M N 0.252 119.878 119.600 0.044 0.000 2.229 107 M HA -0.149 4.321 4.480 -0.017 0.000 0.264 107 M C 2.217 178.513 176.300 -0.008 0.000 1.063 107 M CA 0.994 56.308 55.300 0.023 0.000 1.114 107 M CB -0.134 32.483 32.600 0.028 0.000 1.387 107 M HN 0.160 nan 8.290 nan 0.000 0.420 108 I N 0.390 120.957 120.570 -0.005 0.000 2.142 108 I HA -0.295 3.864 4.170 -0.017 0.000 0.240 108 I C 2.173 178.209 176.117 -0.135 0.000 1.078 108 I CA 1.614 62.860 61.300 -0.089 0.000 1.343 108 I CB -0.855 37.083 38.000 -0.103 0.000 1.046 108 I HN 0.325 nan 8.210 nan 0.000 0.405 109 K N 1.143 121.496 120.400 -0.078 0.000 2.113 109 K HA -0.173 4.136 4.320 -0.017 0.000 0.208 109 K C 2.114 178.653 176.600 -0.102 0.000 1.047 109 K CA 1.701 57.938 56.287 -0.083 0.000 0.928 109 K CB -0.273 32.236 32.500 0.016 0.000 0.716 109 K HN 0.342 nan 8.250 nan 0.000 0.446 110 A N 0.001 122.777 122.820 -0.073 0.000 2.119 110 A HA 0.102 4.412 4.320 -0.017 0.000 0.216 110 A C 1.545 179.049 177.584 -0.133 0.000 1.152 110 A CA 1.320 53.301 52.037 -0.093 0.000 0.708 110 A CB -0.047 18.936 19.000 -0.027 0.000 0.805 110 A HN 0.464 nan 8.150 nan 0.000 0.460 111 G N -2.035 106.702 108.800 -0.105 0.000 2.234 111 G HA2 -0.117 3.833 3.960 -0.017 0.000 0.153 111 G HA3 -0.117 3.833 3.960 -0.017 0.000 0.153 111 G C 0.224 175.098 174.900 -0.044 0.000 1.013 111 G CA -0.026 45.026 45.100 -0.080 0.000 0.712 111 G HN 0.553 nan 8.290 nan 0.000 0.491 112 M N 1.058 120.628 119.600 -0.050 0.000 2.248 112 M HA 0.244 4.714 4.480 -0.017 0.000 0.343 112 M C 0.998 177.220 176.300 -0.132 0.000 1.243 112 M CA 1.454 56.721 55.300 -0.055 0.000 1.025 112 M CB 0.157 32.736 32.600 -0.035 0.000 1.759 112 M HN 0.256 nan 8.290 nan 0.000 0.452 113 N N 4.112 122.706 118.700 -0.175 0.000 2.445 113 N HA 0.351 5.080 4.740 -0.017 0.000 0.204 113 N C -0.634 174.701 175.510 -0.290 0.000 1.098 113 N CA -0.064 52.744 53.050 -0.403 0.000 0.859 113 N CB 0.593 38.660 38.487 -0.700 0.000 1.249 113 N HN 0.502 nan 8.380 nan 0.000 0.462 114 I N 0.827 121.328 120.570 -0.114 0.000 2.474 114 I HA 0.558 4.718 4.170 -0.017 0.000 0.294 114 I C -0.918 175.209 176.117 0.016 0.000 1.005 114 I CA -1.191 60.097 61.300 -0.021 0.000 1.113 114 I CB 1.996 40.032 38.000 0.060 0.000 1.289 114 I HN -0.039 nan 8.210 nan 0.000 0.436 115 A N 6.449 129.280 122.820 0.017 0.000 2.271 115 A HA 0.564 4.874 4.320 -0.017 0.000 0.317 115 A C -0.317 177.295 177.584 0.047 0.000 1.245 115 A CA -0.556 51.505 52.037 0.040 0.000 0.857 115 A CB 0.687 19.709 19.000 0.037 0.000 1.175 115 A HN 0.793 nan 8.150 nan 0.000 0.512 116 R N 3.415 123.972 120.500 0.095 0.000 2.229 116 R HA 0.517 4.846 4.340 -0.017 0.000 0.328 116 R C -1.299 175.082 176.300 0.135 0.000 1.009 116 R CA -0.460 55.710 56.100 0.117 0.000 0.864 116 R CB 0.496 30.935 30.300 0.232 0.000 1.085 116 R HN 0.740 nan 8.270 nan 0.000 0.453 117 L N 4.529 125.824 121.223 0.120 0.000 2.255 117 L HA 0.237 4.567 4.340 -0.017 0.000 0.289 117 L C 0.054 177.036 176.870 0.187 0.000 1.046 117 L CA -0.714 54.220 54.840 0.156 0.000 0.816 117 L CB 1.029 43.171 42.059 0.139 0.000 1.197 117 L HN 0.551 nan 8.230 nan 0.000 0.427 118 N N 3.127 121.964 118.700 0.229 0.000 2.555 118 N HA 0.084 4.813 4.740 -0.017 0.000 0.244 118 N C 0.394 176.039 175.510 0.226 0.000 1.114 118 N CA -0.240 52.957 53.050 0.245 0.000 0.963 118 N CB 0.301 38.942 38.487 0.257 0.000 1.276 118 N HN 0.301 nan 8.380 nan 0.000 0.510 119 F N 1.209 121.125 119.950 -0.055 0.000 2.724 119 F HA -0.014 4.503 4.527 -0.017 0.000 0.297 119 F C 2.035 177.833 175.800 -0.004 0.000 1.200 119 F CA 0.353 58.329 58.000 -0.039 0.000 1.468 119 F CB -0.240 38.700 39.000 -0.101 0.000 1.116 119 F HN 0.440 nan 8.300 nan 0.000 0.599 120 S N -1.701 114.030 115.700 0.052 0.000 2.515 120 S HA -0.043 4.416 4.470 -0.017 0.000 0.231 120 S C 0.321 174.601 174.600 -0.533 0.000 0.987 120 S CA 0.602 58.660 58.200 -0.236 0.000 0.936 120 S CB -0.304 62.679 63.200 -0.361 0.000 0.766 120 S HN 0.278 nan 8.310 nan 0.000 0.528 121 H N -0.546 118.560 119.070 0.060 0.000 2.851 121 H HA 0.506 5.052 4.556 -0.018 0.000 0.372 121 H C 0.454 175.695 175.328 -0.145 0.000 1.158 121 H CA -0.085 55.939 56.048 -0.041 0.000 1.159 121 H CB 1.234 30.967 29.762 -0.048 0.000 1.757 121 H HN 0.276 nan 8.280 nan 0.000 0.546 122 G N 1.246 109.942 108.800 -0.174 0.000 2.785 122 G HA2 -0.174 3.776 3.960 -0.017 0.000 0.685 122 G HA3 -0.174 3.776 3.960 -0.017 0.000 0.685 122 G C 0.132 174.839 174.900 -0.322 0.000 1.480 122 G CA -0.069 44.736 45.100 -0.493 0.000 0.915 122 G HN 0.870 nan 8.290 nan 0.000 0.576 123 S N -0.105 115.435 115.700 -0.267 0.000 2.655 123 S HA 0.524 4.984 4.470 -0.017 0.000 0.265 123 S C 1.285 175.849 174.600 -0.060 0.000 1.240 123 S CA 0.501 58.622 58.200 -0.132 0.000 0.986 123 S CB 1.131 64.287 63.200 -0.072 0.000 0.985 123 S HN 0.796 nan 8.310 nan 0.000 0.562 124 H N 0.826 119.814 119.070 -0.138 0.000 2.319 124 H HA -0.005 4.540 4.556 -0.017 0.000 0.299 124 H C 1.986 177.283 175.328 -0.051 0.000 1.092 124 H CA 2.263 58.181 56.048 -0.218 0.000 1.302 124 H CB -0.627 29.112 29.762 -0.037 0.000 1.373 124 H HN 0.757 nan 8.280 nan 0.000 0.497 125 E N -0.433 119.872 120.200 0.176 0.000 2.153 125 E HA -0.181 4.159 4.350 -0.017 0.000 0.194 125 E C 1.996 178.638 176.600 0.071 0.000 0.988 125 E CA 0.938 57.426 56.400 0.146 0.000 0.811 125 E CB -0.418 29.352 29.700 0.117 0.000 0.746 125 E HN 0.568 nan 8.360 nan 0.000 0.466 126 Y N 0.271 120.483 120.300 -0.146 0.000 2.293 126 Y HA -0.223 4.316 4.550 -0.018 0.000 0.291 126 Y C 1.970 177.693 175.900 -0.295 0.000 1.137 126 Y CA 1.671 59.621 58.100 -0.250 0.000 1.202 126 Y CB 0.091 38.318 38.460 -0.389 0.000 0.990 126 Y HN 0.170 nan 8.280 nan 0.000 0.537 127 H N -0.864 118.160 119.070 -0.078 0.000 2.448 127 H HA 0.150 4.697 4.556 -0.016 0.000 0.292 127 H C 2.350 177.678 175.328 -0.001 0.000 1.035 127 H CA 0.915 56.887 56.048 -0.126 0.000 1.349 127 H CB -0.520 29.085 29.762 -0.261 0.000 1.425 127 H HN 0.475 nan 8.280 nan 0.000 0.539 128 A N 1.354 124.293 122.820 0.198 0.000 1.978 128 A HA -0.187 4.122 4.320 -0.017 0.000 0.220 128 A C 2.259 179.867 177.584 0.040 0.000 1.170 128 A CA 1.581 53.691 52.037 0.121 0.000 0.636 128 A CB -0.332 18.753 19.000 0.141 0.000 0.810 128 A HN 0.446 nan 8.150 nan 0.000 0.448 129 E N -0.193 119.988 120.200 -0.032 0.000 2.077 129 E HA -0.123 4.216 4.350 -0.017 0.000 0.193 129 E C 2.307 178.848 176.600 -0.099 0.000 0.989 129 E CA 1.366 57.713 56.400 -0.088 0.000 0.800 129 E CB -0.147 29.442 29.700 -0.185 0.000 0.746 129 E HN 0.607 nan 8.360 nan 0.000 0.452 130 S N 0.749 116.364 115.700 -0.141 0.000 2.368 130 S HA -0.121 4.339 4.470 -0.017 0.000 0.224 130 S C 2.046 176.650 174.600 0.008 0.000 1.029 130 S CA 0.786 58.933 58.200 -0.088 0.000 0.988 130 S CB -0.148 63.013 63.200 -0.065 0.000 0.838 130 S HN 0.178 nan 8.310 nan 0.000 0.462 131 I N 1.854 122.455 120.570 0.051 0.000 2.142 131 I HA -0.218 3.942 4.170 -0.017 0.000 0.240 131 I C 2.763 178.914 176.117 0.056 0.000 1.078 131 I CA 1.098 62.440 61.300 0.071 0.000 1.343 131 I CB -0.614 37.443 38.000 0.094 0.000 1.046 131 I HN 0.257 nan 8.210 nan 0.000 0.405 132 A N 0.899 123.747 122.820 0.048 0.000 1.940 132 A HA -0.313 3.997 4.320 -0.017 0.000 0.221 132 A C 2.026 179.630 177.584 0.033 0.000 1.190 132 A CA 2.656 54.719 52.037 0.044 0.000 0.647 132 A CB -1.218 17.803 19.000 0.034 0.000 0.821 132 A HN 0.588 nan 8.150 nan 0.000 0.457 133 N N -0.700 118.010 118.700 0.017 0.000 2.148 133 N HA -0.046 4.683 4.740 -0.017 0.000 0.186 133 N C 1.678 177.209 175.510 0.035 0.000 1.031 133 N CA 1.068 54.127 53.050 0.015 0.000 0.848 133 N CB -0.230 38.253 38.487 -0.008 0.000 1.005 133 N HN 0.234 nan 8.380 nan 0.000 0.427 134 V N 1.985 121.922 119.914 0.039 0.000 2.220 134 V HA -0.321 3.788 4.120 -0.017 0.000 0.250 134 V C 2.251 178.388 176.094 0.072 0.000 1.056 134 V CA 1.796 64.128 62.300 0.055 0.000 1.016 134 V CB -0.595 31.260 31.823 0.053 0.000 0.639 134 V HN 0.286 nan 8.190 nan 0.000 0.446 135 R N -0.661 119.882 120.500 0.072 0.000 2.133 135 R HA -0.270 4.060 4.340 -0.017 0.000 0.247 135 R C 2.381 178.735 176.300 0.090 0.000 1.151 135 R CA 2.147 58.299 56.100 0.087 0.000 0.971 135 R CB -0.328 30.018 30.300 0.078 0.000 0.866 135 R HN 0.701 nan 8.270 nan 0.000 0.447 136 E N -0.001 120.240 120.200 0.068 0.000 2.028 136 E HA -0.145 4.195 4.350 -0.017 0.000 0.190 136 E C 1.989 178.630 176.600 0.067 0.000 0.984 136 E CA 0.945 57.378 56.400 0.056 0.000 0.800 136 E CB -0.047 29.672 29.700 0.032 0.000 0.758 136 E HN 0.366 nan 8.360 nan 0.000 0.448 137 A N 0.651 123.517 122.820 0.077 0.000 1.917 137 A HA -0.181 4.129 4.320 -0.017 0.000 0.219 137 A C 2.397 180.114 177.584 0.221 0.000 1.182 137 A CA 1.697 53.801 52.037 0.111 0.000 0.633 137 A CB -0.809 18.262 19.000 0.119 0.000 0.819 137 A HN 0.236 nan 8.150 nan 0.000 0.448 138 V N 0.353 120.392 119.914 0.209 0.000 2.261 138 V HA -0.190 3.920 4.120 -0.017 0.000 0.246 138 V C 2.328 178.648 176.094 0.376 0.000 1.047 138 V CA 2.043 64.502 62.300 0.264 0.000 1.015 138 V CB -0.750 31.163 31.823 0.149 0.000 0.642 138 V HN 0.537 nan 8.190 nan 0.000 0.446 139 E N 0.677 121.040 120.200 0.272 0.000 2.472 139 E HA -0.112 4.228 4.350 -0.017 0.000 0.200 139 E C 2.328 179.042 176.600 0.190 0.000 1.046 139 E CA 1.146 57.711 56.400 0.274 0.000 0.871 139 E CB -0.438 29.360 29.700 0.163 0.000 0.806 139 E HN 0.750 nan 8.360 nan 0.000 0.533 140 S N -0.334 115.422 115.700 0.093 0.000 2.507 140 S HA -0.076 4.383 4.470 -0.017 0.000 0.235 140 S C 1.323 175.784 174.600 -0.230 0.000 0.988 140 S CA 0.398 58.518 58.200 -0.133 0.000 0.944 140 S CB -0.377 62.638 63.200 -0.308 0.000 0.762 140 S HN 0.158 nan 8.310 nan 0.000 0.526 141 F N 0.781 120.808 119.950 0.128 0.000 2.678 141 F HA 0.571 5.089 4.527 -0.015 0.000 0.305 141 F C 2.116 178.056 175.800 0.233 0.000 1.090 141 F CA -0.156 57.932 58.000 0.148 0.000 1.272 141 F CB -0.106 38.968 39.000 0.123 0.000 1.060 141 F HN 0.257 nan 8.300 nan 0.000 0.576 142 A N 0.425 123.471 122.820 0.378 0.000 2.248 142 A HA 0.062 4.371 4.320 -0.017 0.000 0.210 142 A C 2.419 180.065 177.584 0.104 0.000 1.174 142 A CA 1.185 53.344 52.037 0.203 0.000 0.750 142 A CB -1.312 17.714 19.000 0.043 0.000 0.780 142 A HN 0.402 nan 8.150 nan 0.000 0.478 143 G N -0.804 108.070 108.800 0.124 0.000 2.559 143 G HA2 0.145 4.094 3.960 -0.017 0.000 0.216 143 G HA3 0.145 4.094 3.960 -0.017 0.000 0.216 143 G C 0.398 175.348 174.900 0.082 0.000 1.126 143 G CA 0.980 46.124 45.100 0.073 0.000 0.778 143 G HN 0.551 nan 8.290 nan 0.000 0.543 144 S N -0.024 115.752 115.700 0.128 0.000 2.423 144 S HA 0.358 4.817 4.470 -0.017 0.000 0.213 144 S C -2.269 172.427 174.600 0.161 0.000 1.131 144 S CA -0.814 57.459 58.200 0.121 0.000 1.155 144 S CB 2.434 65.702 63.200 0.113 0.000 1.202 144 S HN -0.104 nan 8.310 nan 0.000 0.441 145 P HA -0.086 nan 4.420 nan 0.000 0.217 145 P C 1.125 178.589 177.300 0.274 0.000 1.148 145 P CA 0.904 64.120 63.100 0.194 0.000 0.828 145 P CB -0.010 31.800 31.700 0.184 0.000 0.783 146 L N -1.780 119.550 121.223 0.177 0.000 2.362 146 L HA -0.046 4.284 4.340 -0.017 0.000 0.219 146 L C 2.131 179.025 176.870 0.040 0.000 1.134 146 L CA 1.330 56.199 54.840 0.047 0.000 0.807 146 L CB -0.589 41.464 42.059 -0.010 0.000 0.927 146 L HN 0.055 nan 8.230 nan 0.000 0.447 147 S N -1.898 113.868 115.700 0.111 0.000 2.632 147 S HA 0.057 4.517 4.470 -0.017 0.000 0.237 147 S C 0.380 175.049 174.600 0.114 0.000 1.037 147 S CA -0.632 57.611 58.200 0.072 0.000 1.009 147 S CB 0.171 63.410 63.200 0.065 0.000 0.974 147 S HN 0.328 nan 8.310 nan 0.000 0.544 148 Y N 3.871 124.213 120.300 0.070 0.000 2.605 148 Y HA 0.351 4.891 4.550 -0.017 0.000 0.336 148 Y C -0.024 175.909 175.900 0.056 0.000 1.111 148 Y CA 0.003 58.152 58.100 0.082 0.000 1.422 148 Y CB 0.194 38.732 38.460 0.130 0.000 1.193 148 Y HN 0.050 nan 8.280 nan 0.000 0.526 149 R N 8.463 128.668 120.500 -0.492 0.000 2.198 149 R HA 0.321 4.650 4.340 -0.017 0.000 0.339 149 R C -2.365 173.553 176.300 -0.636 0.000 1.020 149 R CA -1.765 54.093 56.100 -0.402 0.000 0.864 149 R CB 0.570 30.706 30.300 -0.275 0.000 1.105 149 R HN 0.533 nan 8.270 nan 0.000 0.463 150 P HA 0.065 nan 4.420 nan 0.000 0.271 150 P C -0.839 176.438 177.300 -0.038 0.000 1.244 150 P CA -0.324 62.652 63.100 -0.206 0.000 0.793 150 P CB 0.692 32.470 31.700 0.129 0.000 0.984 151 V N 0.154 120.072 119.914 0.008 0.000 2.668 151 V HA 0.551 4.661 4.120 -0.017 0.000 0.304 151 V C -0.016 176.106 176.094 0.046 0.000 1.071 151 V CA -0.835 61.452 62.300 -0.022 0.000 0.894 151 V CB 1.608 33.396 31.823 -0.058 0.000 1.008 151 V HN 0.722 nan 8.190 nan 0.000 0.425 152 A N 5.768 128.621 122.820 0.056 0.000 2.287 152 A HA 0.850 5.160 4.320 -0.017 0.000 0.273 152 A C -0.419 177.175 177.584 0.018 0.000 1.091 152 A CA -0.358 51.718 52.037 0.065 0.000 0.817 152 A CB 0.473 19.523 19.000 0.083 0.000 1.069 152 A HN 0.739 nan 8.150 nan 0.000 0.492 153 I N 0.700 121.270 120.570 0.001 0.000 2.436 153 I HA 0.506 4.666 4.170 -0.017 0.000 0.289 153 I C 0.137 176.196 176.117 -0.096 0.000 1.010 153 I CA -0.285 61.004 61.300 -0.019 0.000 1.098 153 I CB 1.777 39.788 38.000 0.018 0.000 1.266 153 I HN 0.668 nan 8.210 nan 0.000 0.434 154 A N 7.477 130.198 122.820 -0.165 0.000 2.319 154 A HA 0.578 4.888 4.320 -0.017 0.000 0.310 154 A C -0.891 176.511 177.584 -0.304 0.000 1.152 154 A CA -0.490 51.312 52.037 -0.392 0.000 0.783 154 A CB 1.189 19.660 19.000 -0.882 0.000 1.184 154 A HN 0.782 nan 8.150 nan 0.000 0.474 155 L N 3.042 124.102 121.223 -0.271 0.000 2.315 155 L HA 0.291 4.621 4.340 -0.017 0.000 0.283 155 L C -0.571 176.198 176.870 -0.169 0.000 1.089 155 L CA -0.373 54.345 54.840 -0.204 0.000 0.833 155 L CB 0.539 42.424 42.059 -0.290 0.000 1.170 155 L HN 0.702 nan 8.230 nan 0.000 0.442 156 D N 3.871 124.269 120.400 -0.003 0.000 2.274 156 D HA 0.141 4.771 4.640 -0.017 0.000 0.239 156 D C -0.461 175.892 176.300 0.089 0.000 1.104 156 D CA -0.180 53.892 54.000 0.120 0.000 0.840 156 D CB 1.610 42.558 40.800 0.247 0.000 1.100 156 D HN 0.419 nan 8.370 nan 0.000 0.477 157 T N 2.855 117.442 114.554 0.055 0.000 2.904 157 T HA 0.062 4.401 4.350 -0.017 0.000 0.290 157 T C 1.325 176.090 174.700 0.108 0.000 1.018 157 T CA -0.310 61.808 62.100 0.030 0.000 1.075 157 T CB 1.429 70.306 68.868 0.014 0.000 0.986 157 T HN 0.434 nan 8.240 nan 0.000 0.523 158 K N 2.276 122.748 120.400 0.120 0.000 2.031 158 K HA 0.120 4.430 4.320 -0.017 0.000 0.205 158 K C 1.160 177.843 176.600 0.140 0.000 1.049 158 K CA 1.126 57.487 56.287 0.124 0.000 0.939 158 K CB -0.708 31.856 32.500 0.107 0.000 0.717 158 K HN 0.913 nan 8.250 nan 0.000 0.438 159 G N 0.635 109.503 108.800 0.112 0.000 2.740 159 G HA2 -0.219 3.730 3.960 -0.017 0.000 0.250 159 G HA3 -0.219 3.730 3.960 -0.017 0.000 0.250 159 G C -2.279 172.626 174.900 0.007 0.000 1.358 159 G CA -0.120 45.047 45.100 0.111 0.000 0.897 159 G HN 0.298 nan 8.290 nan 0.000 0.567 160 P HA 0.185 nan 4.420 nan 0.000 0.238 160 P C 0.333 177.377 177.300 -0.427 0.000 1.714 160 P CA 0.230 63.170 63.100 -0.267 0.000 0.908 160 P CB -0.464 31.043 31.700 -0.323 0.000 1.893 161 E N 0.527 120.576 120.200 -0.252 0.000 2.409 161 E HA 0.273 4.612 4.350 -0.017 0.000 0.257 161 E C 0.323 176.793 176.600 -0.216 0.000 1.150 161 E CA -0.277 55.990 56.400 -0.222 0.000 0.942 161 E CB 0.745 30.423 29.700 -0.037 0.000 0.979 161 E HN 0.246 nan 8.360 nan 0.000 0.447 162 I N 0.578 121.042 120.570 -0.177 0.000 2.689 162 I HA 0.453 4.612 4.170 -0.017 0.000 0.299 162 I C -0.169 175.917 176.117 -0.051 0.000 1.059 162 I CA -0.719 60.502 61.300 -0.132 0.000 1.055 162 I CB 1.966 39.858 38.000 -0.179 0.000 1.243 162 I HN 0.336 nan 8.210 nan 0.000 0.425 163 R N 1.532 122.017 120.500 -0.025 0.000 2.680 163 R HA 0.478 4.808 4.340 -0.017 0.000 0.269 163 R C -0.885 175.436 176.300 0.034 0.000 1.026 163 R CA -0.691 55.424 56.100 0.026 0.000 0.889 163 R CB 2.621 32.956 30.300 0.057 0.000 1.241 163 R HN 0.768 nan 8.270 nan 0.000 0.463 164 T N -1.060 113.545 114.554 0.084 0.000 2.847 164 T HA 0.539 4.878 4.350 -0.017 0.000 0.279 164 T C 0.807 175.658 174.700 0.251 0.000 0.984 164 T CA -0.559 61.625 62.100 0.139 0.000 0.988 164 T CB 1.375 70.313 68.868 0.116 0.000 1.040 164 T HN 0.587 nan 8.240 nan 0.000 0.528 165 G N -0.239 108.783 108.800 0.369 0.000 2.535 165 G HA2 0.532 4.481 3.960 -0.017 0.000 0.282 165 G HA3 0.532 4.481 3.960 -0.017 0.000 0.282 165 G C -0.443 174.556 174.900 0.165 0.000 1.350 165 G CA -1.097 44.210 45.100 0.345 0.000 1.039 165 G HN 0.757 nan 8.290 nan 0.000 0.509 166 I N -0.295 120.327 120.570 0.087 0.000 2.440 166 I HA 0.292 4.451 4.170 -0.017 0.000 0.294 166 I C 0.146 176.285 176.117 0.036 0.000 0.995 166 I CA -0.374 60.954 61.300 0.047 0.000 1.306 166 I CB 1.419 39.427 38.000 0.013 0.000 1.407 166 I HN 0.138 nan 8.210 nan 0.000 0.501 173 S N 0.147 115.851 115.700 0.007 0.000 2.617 173 S HA 0.602 5.061 4.470 -0.017 0.000 0.269 173 S C 0.108 174.717 174.600 0.015 0.000 1.292 173 S CA -0.679 57.527 58.200 0.010 0.000 1.010 173 S CB 1.454 64.660 63.200 0.009 0.000 0.944 173 S HN 0.128 nan 8.310 nan 0.000 0.536 174 E N 1.028 121.237 120.200 0.016 0.000 2.267 174 E HA 0.385 4.724 4.350 -0.017 0.000 0.248 174 E C -1.311 175.301 176.600 0.021 0.000 0.899 174 E CA -0.654 55.757 56.400 0.020 0.000 0.764 174 E CB 1.812 31.522 29.700 0.018 0.000 1.227 174 E HN 0.442 nan 8.360 nan 0.000 0.421 175 V N 3.031 122.960 119.914 0.025 0.000 2.555 175 V HA 0.002 4.111 4.120 -0.017 0.000 0.286 175 V C 0.538 176.646 176.094 0.023 0.000 1.044 175 V CA 0.060 62.376 62.300 0.025 0.000 1.026 175 V CB 1.083 32.925 31.823 0.031 0.000 0.981 175 V HN 0.665 nan 8.190 nan 0.000 0.480 176 E N 5.344 125.556 120.200 0.019 0.000 2.044 176 E HA 0.258 4.598 4.350 -0.017 0.000 0.282 176 E C -0.827 175.782 176.600 0.015 0.000 1.031 176 E CA -0.441 55.969 56.400 0.017 0.000 0.824 176 E CB 0.652 30.360 29.700 0.014 0.000 1.076 176 E HN 0.553 nan 8.360 nan 0.000 0.395 177 L N 4.702 125.934 121.223 0.015 0.000 2.361 177 L HA 0.207 4.537 4.340 -0.017 0.000 0.278 177 L C -0.072 176.800 176.870 0.004 0.000 1.113 177 L CA -0.438 54.407 54.840 0.009 0.000 0.849 177 L CB 0.811 42.875 42.059 0.008 0.000 1.155 177 L HN 0.224 nan 8.230 nan 0.000 0.452 178 V N 3.790 123.704 119.914 0.001 0.000 2.472 178 V HA 0.170 4.279 4.120 -0.017 0.000 0.290 178 V C 0.435 176.526 176.094 -0.006 0.000 1.037 178 V CA -0.988 61.312 62.300 -0.001 0.000 0.908 178 V CB 1.694 33.518 31.823 0.001 0.000 0.985 178 V HN 0.683 nan 8.190 nan 0.000 0.454 179 K N 3.121 123.517 120.400 -0.006 0.000 2.473 179 K HA 0.207 4.517 4.320 -0.017 0.000 0.277 179 K C 1.224 177.818 176.600 -0.011 0.000 1.052 179 K CA 1.307 57.588 56.287 -0.011 0.000 1.114 179 K CB -0.345 32.151 32.500 -0.007 0.000 0.869 179 K HN 1.113 nan 8.250 nan 0.000 0.481 180 G N 2.296 111.086 108.800 -0.016 0.000 2.299 180 G HA2 -0.340 3.610 3.960 -0.017 0.000 0.237 180 G HA3 -0.340 3.610 3.960 -0.017 0.000 0.237 180 G C 0.026 174.917 174.900 -0.015 0.000 1.027 180 G CA 0.254 45.345 45.100 -0.015 0.000 0.619 180 G HN 0.996 nan 8.290 nan 0.000 0.513 181 S N 1.206 116.898 115.700 -0.012 0.000 2.549 181 S HA 0.532 4.991 4.470 -0.017 0.000 0.286 181 S C 0.532 175.122 174.600 -0.016 0.000 1.314 181 S CA 0.537 58.731 58.200 -0.011 0.000 1.062 181 S CB 1.511 64.706 63.200 -0.007 0.000 0.865 181 S HN 0.609 nan 8.310 nan 0.000 0.498 185 V N 3.174 123.049 119.914 -0.065 0.000 2.439 185 V HA 0.874 4.983 4.120 -0.017 0.000 0.282 185 V C 0.271 176.310 176.094 -0.091 0.000 1.039 185 V CA 0.175 62.434 62.300 -0.068 0.000 0.913 185 V CB 1.697 33.477 31.823 -0.071 0.000 0.983 185 V HN 0.859 nan 8.190 nan 0.000 0.460 186 T N 0.577 115.079 114.554 -0.086 0.000 2.909 186 T HA 0.577 4.917 4.350 -0.017 0.000 0.299 186 T C -0.005 174.626 174.700 -0.116 0.000 1.073 186 T CA -0.308 61.758 62.100 -0.056 0.000 0.999 186 T CB 1.796 70.658 68.868 -0.011 0.000 1.098 186 T HN 0.661 nan 8.240 nan 0.000 0.477 187 V N -2.078 117.800 119.914 -0.059 0.000 3.276 187 V HA 0.329 4.439 4.120 -0.017 0.000 0.319 187 V C 0.339 176.639 176.094 0.344 0.000 1.427 187 V CA -0.422 61.817 62.300 -0.101 0.000 1.102 187 V CB -0.265 31.437 31.823 -0.201 0.000 1.020 187 V HN 0.956 nan 8.190 nan 0.000 0.456 188 D N 2.665 123.312 120.400 0.410 0.000 2.412 188 D HA 0.126 4.756 4.640 -0.017 0.000 0.257 188 D C -1.149 175.411 176.300 0.432 0.000 1.217 188 D CA -1.316 52.926 54.000 0.403 0.000 0.897 188 D CB 1.879 42.951 40.800 0.453 0.000 1.132 188 D HN 0.140 nan 8.370 nan 0.000 0.493 189 P HA -0.237 nan 4.420 nan 0.000 0.214 189 P C 1.162 178.426 177.300 -0.060 0.000 1.172 189 P CA 2.494 65.658 63.100 0.108 0.000 0.925 189 P CB -0.072 31.670 31.700 0.070 0.000 0.793 190 A N -1.094 121.702 122.820 -0.040 0.000 1.915 190 A HA -0.238 4.071 4.320 -0.017 0.000 0.220 190 A C 1.920 179.359 177.584 -0.241 0.000 1.198 190 A CA 1.959 53.892 52.037 -0.174 0.000 0.647 190 A CB -2.069 16.787 19.000 -0.240 0.000 0.825 190 A HN 0.198 nan 8.150 nan 0.000 0.456 191 F N -0.497 119.373 119.950 -0.134 0.000 2.802 191 F HA 0.049 4.566 4.527 -0.017 0.000 0.302 191 F C 1.813 177.365 175.800 -0.414 0.000 1.211 191 F CA 0.463 58.377 58.000 -0.144 0.000 1.431 191 F CB -0.007 39.013 39.000 0.034 0.000 1.114 191 F HN 0.164 nan 8.300 nan 0.000 0.567 192 R N 0.416 120.543 120.500 -0.621 0.000 2.849 192 R HA -0.020 4.309 4.340 -0.017 0.000 0.238 192 R C 0.726 176.659 176.300 -0.612 0.000 1.403 192 R CA 1.112 56.447 56.100 -1.275 0.000 1.303 192 R CB -0.376 29.024 30.300 -1.500 0.000 1.191 192 R HN 0.291 nan 8.270 nan 0.000 0.533 193 T N -2.122 112.266 114.554 -0.277 0.000 3.862 193 T HA 0.101 4.441 4.350 -0.017 0.000 0.296 193 T C 0.551 175.233 174.700 -0.030 0.000 0.900 193 T CA -0.401 61.624 62.100 -0.124 0.000 0.776 193 T CB -0.172 68.615 68.868 -0.135 0.000 1.186 193 T HN 0.352 nan 8.240 nan 0.000 0.832 194 R N 1.684 122.189 120.500 0.008 0.000 2.526 194 R HA 0.243 4.573 4.340 -0.017 0.000 0.223 194 R C 1.023 177.419 176.300 0.161 0.000 1.250 194 R CA 0.364 56.529 56.100 0.108 0.000 1.227 194 R CB -0.457 29.982 30.300 0.230 0.000 1.109 194 R HN 0.416 nan 8.270 nan 0.000 0.499 195 G N 1.162 110.031 108.800 0.116 0.000 2.343 195 G HA2 0.068 4.018 3.960 -0.017 0.000 0.254 195 G HA3 0.068 4.018 3.960 -0.017 0.000 0.254 195 G C -0.361 174.590 174.900 0.086 0.000 1.277 195 G CA -0.401 44.771 45.100 0.120 0.000 0.909 195 G HN 0.435 nan 8.290 nan 0.000 0.502 196 N N -0.077 118.669 118.700 0.076 0.000 2.902 196 N HA 0.547 5.277 4.740 -0.017 0.000 0.268 196 N C 1.164 176.698 175.510 0.040 0.000 1.450 196 N CA -0.175 52.908 53.050 0.055 0.000 0.819 196 N CB 0.921 39.441 38.487 0.056 0.000 1.540 196 N HN 0.400 nan 8.380 nan 0.000 0.545 197 A N -0.426 122.413 122.820 0.031 0.000 2.117 197 A HA -0.245 4.065 4.320 -0.017 0.000 0.224 197 A C 0.930 178.524 177.584 0.016 0.000 1.167 197 A CA 1.836 53.886 52.037 0.022 0.000 0.664 197 A CB -0.848 18.163 19.000 0.018 0.000 0.811 197 A HN 0.693 nan 8.150 nan 0.000 0.470 198 N N -1.730 116.980 118.700 0.017 0.000 2.170 198 N HA 0.090 4.820 4.740 -0.017 0.000 0.222 198 N C -0.798 174.712 175.510 -0.000 0.000 1.218 198 N CA 0.297 53.350 53.050 0.006 0.000 0.889 198 N CB 1.035 39.524 38.487 0.002 0.000 1.083 198 N HN 0.243 nan 8.380 nan 0.000 0.520 199 T N 0.849 115.414 114.554 0.018 0.000 2.879 199 T HA 0.460 4.799 4.350 -0.017 0.000 0.290 199 T C -0.608 174.125 174.700 0.055 0.000 0.993 199 T CA -0.609 61.501 62.100 0.016 0.000 0.975 199 T CB 2.424 71.309 68.868 0.027 0.000 0.981 199 T HN -0.045 nan 8.240 nan 0.000 0.439 200 V N 1.756 121.704 119.914 0.056 0.000 2.760 200 V HA 0.911 5.021 4.120 -0.017 0.000 0.309 200 V C -1.708 174.474 176.094 0.146 0.000 1.077 200 V CA -1.017 61.347 62.300 0.106 0.000 0.910 200 V CB 1.888 33.751 31.823 0.067 0.000 1.008 200 V HN 0.975 nan 8.190 nan 0.000 0.424 201 W N 4.721 126.029 121.300 0.014 0.000 2.706 201 W HA 0.849 5.499 4.660 -0.017 0.000 0.346 201 W C -1.578 174.960 176.519 0.032 0.000 1.071 201 W CA -0.766 56.591 57.345 0.020 0.000 1.206 201 W CB 1.950 31.443 29.460 0.056 0.000 1.413 201 W HN 0.724 nan 8.180 nan 0.000 0.542 202 V N 4.496 123.850 119.914 -0.933 0.000 3.078 202 V HA 0.263 4.373 4.120 -0.017 0.000 0.311 202 V C -0.334 174.984 176.094 -1.295 0.000 1.138 202 V CA -0.578 61.275 62.300 -0.744 0.000 1.007 202 V CB 2.400 34.017 31.823 -0.343 0.000 1.045 202 V HN 0.647 nan 8.190 nan 0.000 0.432 203 D N 1.838 121.833 120.400 -0.675 0.000 2.336 203 D HA 0.040 4.670 4.640 -0.017 0.000 0.228 203 D C -0.346 175.856 176.300 -0.165 0.000 1.120 203 D CA 0.153 53.868 54.000 -0.475 0.000 0.839 203 D CB -0.082 40.695 40.800 -0.038 0.000 0.932 203 D HN 0.365 nan 8.370 nan 0.000 0.509 204 Y N 0.776 120.876 120.300 -0.333 0.000 2.555 204 Y HA 0.385 4.926 4.550 -0.016 0.000 0.326 204 Y C -2.083 173.698 175.900 -0.198 0.000 0.984 204 Y CA -2.656 55.324 58.100 -0.201 0.000 1.298 204 Y CB 1.828 40.190 38.460 -0.163 0.000 1.094 204 Y HN -0.256 nan 8.280 nan 0.000 0.500 205 P HA -0.210 nan 4.420 nan 0.000 0.216 205 P C 1.077 178.057 177.300 -0.534 0.000 1.154 205 P CA 1.644 64.521 63.100 -0.372 0.000 0.865 205 P CB 0.456 32.026 31.700 -0.216 0.000 0.789 206 N N -0.719 117.435 118.700 -0.911 0.000 2.519 206 N HA -0.112 4.618 4.740 -0.017 0.000 0.186 206 N C 1.664 176.830 175.510 -0.573 0.000 1.062 206 N CA 0.413 53.007 53.050 -0.759 0.000 0.910 206 N CB -0.752 37.299 38.487 -0.726 0.000 0.958 206 N HN 0.203 nan 8.380 nan 0.000 0.445 207 I N 0.897 121.108 120.570 -0.598 0.000 2.185 207 I HA -0.289 3.870 4.170 -0.017 0.000 0.246 207 I C 1.915 177.977 176.117 -0.092 0.000 1.088 207 I CA 1.161 62.398 61.300 -0.105 0.000 1.347 207 I CB 0.035 38.033 38.000 -0.003 0.000 1.041 207 I HN 0.013 nan 8.210 nan 0.000 0.415 208 V N -1.051 118.777 119.914 -0.142 0.000 3.078 208 V HA -0.166 3.944 4.120 -0.017 0.000 0.265 208 V C 2.314 178.363 176.094 -0.074 0.000 1.122 208 V CA 1.861 64.104 62.300 -0.096 0.000 1.141 208 V CB -0.917 30.846 31.823 -0.101 0.000 0.735 208 V HN 0.530 nan 8.190 nan 0.000 0.498 209 R N 0.400 120.850 120.500 -0.084 0.000 2.250 209 R HA 0.157 4.487 4.340 -0.017 0.000 0.194 209 R C 1.561 177.845 176.300 -0.027 0.000 0.927 209 R CA 1.289 57.355 56.100 -0.057 0.000 1.052 209 R CB 0.537 30.794 30.300 -0.072 0.000 1.055 209 R HN 0.531 nan 8.270 nan 0.000 0.537 210 V N 0.858 120.766 119.914 -0.010 0.000 3.650 210 V HA 0.189 4.298 4.120 -0.017 0.000 0.271 210 V C 0.574 176.684 176.094 0.027 0.000 1.281 210 V CA 0.091 62.409 62.300 0.030 0.000 1.120 210 V CB 0.898 32.778 31.823 0.095 0.000 0.856 210 V HN -0.075 nan 8.190 nan 0.000 0.443 211 V N 3.884 123.806 119.914 0.013 0.000 2.313 211 V HA 0.430 4.539 4.120 -0.017 0.000 0.278 211 V C -2.216 173.875 176.094 -0.005 0.000 1.017 211 V CA -1.573 60.732 62.300 0.009 0.000 0.823 211 V CB 1.336 33.165 31.823 0.010 0.000 1.010 211 V HN 0.282 nan 8.190 nan 0.000 0.443 212 P HA 0.309 nan 4.420 nan 0.000 0.278 212 P C -0.214 177.079 177.300 -0.011 0.000 1.266 212 P CA -0.460 62.636 63.100 -0.007 0.000 0.807 212 P CB 0.864 32.562 31.700 -0.004 0.000 1.094 213 V N 0.731 120.637 119.914 -0.012 0.000 2.584 213 V HA 0.205 4.314 4.120 -0.017 0.000 0.303 213 V C 1.711 177.798 176.094 -0.013 0.000 1.035 213 V CA 1.731 64.023 62.300 -0.014 0.000 1.172 213 V CB -0.903 30.912 31.823 -0.013 0.000 0.896 213 V HN 1.067 nan 8.190 nan 0.000 0.486 214 G N 3.666 112.456 108.800 -0.017 0.000 2.176 214 G HA2 -0.144 3.805 3.960 -0.017 0.000 0.252 214 G HA3 -0.144 3.805 3.960 -0.017 0.000 0.252 214 G C 0.412 175.305 174.900 -0.013 0.000 1.024 214 G CA -0.121 44.970 45.100 -0.016 0.000 0.755 214 G HN 1.419 nan 8.290 nan 0.000 0.507 215 G N -0.645 108.147 108.800 -0.014 0.000 2.356 215 G HA2 0.580 4.529 3.960 -0.017 0.000 0.298 215 G HA3 0.580 4.529 3.960 -0.017 0.000 0.298 215 G C 0.022 174.911 174.900 -0.019 0.000 1.145 215 G CA -0.523 44.573 45.100 -0.006 0.000 0.850 215 G HN 0.499 nan 8.290 nan 0.000 0.487 216 R N 1.888 122.383 120.500 -0.008 0.000 2.265 216 R HA 0.465 4.795 4.340 -0.017 0.000 0.314 216 R C -0.213 176.055 176.300 -0.054 0.000 1.053 216 R CA -0.378 55.686 56.100 -0.059 0.000 0.931 216 R CB 0.535 30.823 30.300 -0.021 0.000 1.024 216 R HN 0.440 nan 8.270 nan 0.000 0.457 217 I N 4.407 124.889 120.570 -0.146 0.000 2.433 217 I HA 0.278 4.438 4.170 -0.017 0.000 0.292 217 I C -0.938 175.049 176.117 -0.217 0.000 1.001 217 I CA -0.948 60.301 61.300 -0.085 0.000 1.119 217 I CB 1.539 39.515 38.000 -0.041 0.000 1.289 217 I HN 0.544 nan 8.210 nan 0.000 0.438 218 Y N 5.844 126.145 120.300 0.002 0.000 2.377 218 Y HA 0.630 5.171 4.550 -0.014 0.000 0.339 218 Y C -0.085 175.822 175.900 0.012 0.000 1.011 218 Y CA -0.530 57.575 58.100 0.009 0.000 1.093 218 Y CB 1.869 40.337 38.460 0.014 0.000 1.201 218 Y HN 0.324 nan 8.280 nan 0.000 0.455 219 I N 2.694 123.355 120.570 0.150 0.000 2.533 219 I HA 0.229 4.389 4.170 -0.017 0.000 0.290 219 I C -1.163 175.021 176.117 0.111 0.000 1.056 219 I CA -0.874 60.489 61.300 0.105 0.000 1.057 219 I CB 1.942 39.977 38.000 0.059 0.000 1.240 219 I HN 0.658 nan 8.210 nan 0.000 0.423 220 D N 5.308 125.768 120.400 0.101 0.000 3.729 220 D HA -0.224 4.406 4.640 -0.017 0.000 0.242 220 D C 0.324 176.680 176.300 0.093 0.000 1.091 220 D CA 1.191 55.245 54.000 0.090 0.000 1.096 220 D CB -0.539 40.306 40.800 0.075 0.000 0.901 220 D HN 0.825 nan 8.370 nan 0.000 0.416 221 D N 1.519 121.972 120.400 0.088 0.000 3.077 221 D HA -0.197 4.432 4.640 -0.017 0.000 0.217 221 D C 1.118 177.462 176.300 0.073 0.000 1.162 221 D CA 3.346 57.387 54.000 0.068 0.000 0.943 221 D CB -1.210 39.627 40.800 0.061 0.000 1.122 221 D HN 1.669 nan 8.370 nan 0.000 0.413 222 G N -1.400 107.478 108.800 0.130 0.000 2.143 222 G HA2 -0.324 3.626 3.960 -0.017 0.000 0.249 222 G HA3 -0.324 3.626 3.960 -0.017 0.000 0.249 222 G C 1.018 176.059 174.900 0.235 0.000 0.981 222 G CA 0.424 45.661 45.100 0.229 0.000 0.665 222 G HN 0.540 nan 8.290 nan 0.000 0.528 223 L N -0.375 120.936 121.223 0.147 0.000 2.395 223 L HA 0.257 4.587 4.340 -0.017 0.000 0.218 223 L C 0.892 177.819 176.870 0.095 0.000 1.130 223 L CA 0.482 55.386 54.840 0.107 0.000 0.826 223 L CB -0.120 41.983 42.059 0.074 0.000 0.941 223 L HN 0.194 nan 8.230 nan 0.000 0.451 224 I N -0.780 119.852 120.570 0.103 0.000 2.433 224 I HA 0.257 4.417 4.170 -0.017 0.000 0.292 224 I C -0.042 176.056 176.117 -0.033 0.000 1.001 224 I CA -0.092 61.231 61.300 0.039 0.000 1.119 224 I CB 1.634 39.653 38.000 0.031 0.000 1.289 224 I HN -0.199 nan 8.210 nan 0.000 0.438 225 S N 7.497 123.119 115.700 -0.130 0.000 2.532 225 S HA 0.861 5.320 4.470 -0.017 0.000 0.299 225 S C -1.121 173.346 174.600 -0.222 0.000 1.105 225 S CA -0.526 57.472 58.200 -0.337 0.000 1.018 225 S CB 0.958 63.951 63.200 -0.344 0.000 1.021 225 S HN 0.441 nan 8.310 nan 0.000 0.483 226 L N 3.817 124.892 121.223 -0.245 0.000 2.408 226 L HA 0.680 5.010 4.340 -0.017 0.000 0.268 226 L C -1.030 175.752 176.870 -0.147 0.000 0.986 226 L CA -1.217 53.533 54.840 -0.149 0.000 0.820 226 L CB 2.229 44.230 42.059 -0.098 0.000 1.303 226 L HN 0.380 nan 8.230 nan 0.000 0.411 227 V N 2.537 122.390 119.914 -0.102 0.000 2.370 227 V HA 0.276 4.385 4.120 -0.017 0.000 0.279 227 V C 0.336 176.397 176.094 -0.055 0.000 1.029 227 V CA -0.805 61.449 62.300 -0.077 0.000 0.870 227 V CB 1.659 33.447 31.823 -0.059 0.000 0.984 227 V HN 0.457 nan 8.190 nan 0.000 0.451 228 V N 6.370 126.256 119.914 -0.046 0.000 2.485 228 V HA 0.039 4.149 4.120 -0.017 0.000 0.287 228 V C 1.169 177.245 176.094 -0.030 0.000 1.022 228 V CA 0.500 62.779 62.300 -0.037 0.000 1.067 228 V CB 0.744 32.549 31.823 -0.030 0.000 0.967 228 V HN 1.126 nan 8.190 nan 0.000 0.479 229 Q N 3.449 123.231 119.800 -0.029 0.000 2.391 229 Q HA 0.327 4.657 4.340 -0.017 0.000 0.243 229 Q C 0.104 176.091 176.000 -0.022 0.000 0.874 229 Q CA -0.115 55.673 55.803 -0.024 0.000 0.950 229 Q CB 0.823 29.547 28.738 -0.024 0.000 1.103 229 Q HN 0.399 nan 8.270 nan 0.000 0.544 230 K N 1.258 121.643 120.400 -0.025 0.000 2.637 230 K HA 0.375 4.685 4.320 -0.017 0.000 0.248 230 K C -1.420 175.164 176.600 -0.027 0.000 0.971 230 K CA -0.556 55.717 56.287 -0.023 0.000 0.858 230 K CB 2.130 34.617 32.500 -0.022 0.000 1.170 230 K HN 0.149 nan 8.250 nan 0.000 0.443 237 V N 1.751 121.638 119.914 -0.045 0.000 2.397 237 V HA 0.243 4.353 4.120 -0.017 0.000 0.262 237 V C 0.914 176.985 176.094 -0.039 0.000 1.047 237 V CA 0.355 62.630 62.300 -0.041 0.000 1.003 237 V CB 0.792 32.595 31.823 -0.033 0.000 1.037 237 V HN 0.785 nan 8.190 nan 0.000 0.480 238 T N 2.517 117.046 114.554 -0.041 0.000 2.932 238 T HA 0.623 4.962 4.350 -0.017 0.000 0.289 238 T C -0.691 173.985 174.700 -0.039 0.000 1.039 238 T CA -0.775 61.299 62.100 -0.043 0.000 1.024 238 T CB 2.159 70.998 68.868 -0.050 0.000 1.090 238 T HN 0.574 nan 8.240 nan 0.000 0.496 239 Q N 1.515 121.290 119.800 -0.042 0.000 2.337 239 Q HA 0.553 4.883 4.340 -0.017 0.000 0.266 239 Q C -1.146 174.825 176.000 -0.047 0.000 1.023 239 Q CA -0.960 54.820 55.803 -0.038 0.000 0.829 239 Q CB 1.830 30.549 28.738 -0.032 0.000 1.306 239 Q HN 0.697 nan 8.270 nan 0.000 0.449 240 V N 4.695 124.584 119.914 -0.041 0.000 2.421 240 V HA -0.048 4.062 4.120 -0.017 0.000 0.271 240 V C 1.069 177.134 176.094 -0.047 0.000 1.031 240 V CA 0.584 62.856 62.300 -0.046 0.000 1.032 240 V CB 0.684 32.489 31.823 -0.030 0.000 1.009 240 V HN 0.949 nan 8.190 nan 0.000 0.477 241 E N 3.944 124.103 120.200 -0.069 0.000 2.030 241 E HA 0.007 4.347 4.350 -0.017 0.000 0.189 241 E C 0.494 177.066 176.600 -0.048 0.000 0.974 241 E CA 0.430 56.792 56.400 -0.063 0.000 0.807 241 E CB 0.311 29.954 29.700 -0.094 0.000 0.771 241 E HN 0.671 nan 8.360 nan 0.000 0.451 242 N N 0.442 119.106 118.700 -0.060 0.000 2.479 242 N HA 0.239 4.969 4.740 -0.017 0.000 0.261 242 N C -0.581 174.916 175.510 -0.022 0.000 0.979 242 N CA -0.079 52.954 53.050 -0.028 0.000 0.930 242 N CB 1.781 40.261 38.487 -0.011 0.000 1.172 242 N HN 0.092 nan 8.380 nan 0.000 0.499 243 G N 0.024 108.819 108.800 -0.009 0.000 2.522 243 G HA2 0.765 4.715 3.960 -0.017 0.000 0.304 243 G HA3 0.765 4.715 3.960 -0.017 0.000 0.304 243 G C 0.027 174.933 174.900 0.010 0.000 1.210 243 G CA -0.313 44.785 45.100 -0.002 0.000 0.960 243 G HN 0.599 nan 8.290 nan 0.000 0.497 244 G N -2.489 106.320 108.800 0.014 0.000 2.325 244 G HA2 0.414 4.363 3.960 -0.017 0.000 0.295 244 G HA3 0.414 4.363 3.960 -0.017 0.000 0.295 244 G C -1.620 173.293 174.900 0.022 0.000 1.274 244 G CA -0.403 44.709 45.100 0.020 0.000 0.857 244 G HN 0.962 nan 8.290 nan 0.000 0.499 245 V N 1.232 121.160 119.914 0.024 0.000 2.356 245 V HA 0.402 4.511 4.120 -0.017 0.000 0.258 245 V C 0.255 176.368 176.094 0.030 0.000 1.065 245 V CA -0.235 62.080 62.300 0.025 0.000 0.935 245 V CB 0.509 32.346 31.823 0.023 0.000 1.061 245 V HN 0.677 nan 8.190 nan 0.000 0.484 246 L N 6.115 127.357 121.223 0.031 0.000 2.326 246 L HA 0.824 5.154 4.340 -0.017 0.000 0.278 246 L C 0.589 177.482 176.870 0.038 0.000 1.092 246 L CA 0.828 55.691 54.840 0.038 0.000 0.810 246 L CB 1.146 43.229 42.059 0.040 0.000 1.153 246 L HN 0.560 nan 8.230 nan 0.000 0.439 247 G N 2.085 110.911 108.800 0.043 0.000 3.119 247 G HA2 0.443 4.392 3.960 -0.017 0.000 0.206 247 G HA3 0.443 4.392 3.960 -0.017 0.000 0.206 247 G C -1.151 173.778 174.900 0.050 0.000 1.313 247 G CA -0.616 44.507 45.100 0.039 0.000 1.010 247 G HN 0.586 nan 8.290 nan 0.000 0.578 248 S N 0.190 115.916 115.700 0.044 0.000 2.499 248 S HA 0.453 4.912 4.470 -0.017 0.000 0.279 248 S C 0.225 174.871 174.600 0.076 0.000 1.219 248 S CA -0.368 57.865 58.200 0.055 0.000 1.062 248 S CB 0.449 63.670 63.200 0.034 0.000 0.978 248 S HN 0.497 nan 8.310 nan 0.000 0.489 249 R N 2.217 122.778 120.500 0.102 0.000 2.877 249 R HA -0.142 4.187 4.340 -0.017 0.000 0.275 249 R C -0.866 175.515 176.300 0.135 0.000 0.924 249 R CA 0.697 56.875 56.100 0.130 0.000 0.715 249 R CB -1.064 29.318 30.300 0.137 0.000 1.761 249 R HN 0.551 nan 8.270 nan 0.000 0.498 250 K N 0.212 120.681 120.400 0.114 0.000 2.328 250 K HA 0.335 4.645 4.320 -0.017 0.000 0.246 250 K C 0.541 177.198 176.600 0.095 0.000 0.955 250 K CA -0.418 55.934 56.287 0.110 0.000 0.817 250 K CB 1.864 34.419 32.500 0.092 0.000 1.208 250 K HN 0.372 nan 8.250 nan 0.000 0.432 251 G N 1.076 109.937 108.800 0.101 0.000 2.225 251 G HA2 0.136 4.085 3.960 -0.017 0.000 0.245 251 G HA3 0.136 4.085 3.960 -0.017 0.000 0.245 251 G C -0.228 174.717 174.900 0.075 0.000 1.249 251 G CA -0.151 45.002 45.100 0.087 0.000 0.919 251 G HN 0.213 nan 8.290 nan 0.000 0.486 252 V N 4.139 124.081 119.914 0.047 0.000 2.667 252 V HA 0.468 4.578 4.120 -0.017 0.000 0.308 252 V C 0.008 176.124 176.094 0.037 0.000 1.048 252 V CA -0.954 61.374 62.300 0.046 0.000 0.928 252 V CB 1.921 33.753 31.823 0.014 0.000 1.004 252 V HN 0.822 nan 8.190 nan 0.000 0.444 253 N N 3.913 122.665 118.700 0.087 0.000 2.260 253 N HA 0.536 5.266 4.740 -0.017 0.000 0.293 253 N C -1.553 174.028 175.510 0.118 0.000 1.058 253 N CA -0.573 52.519 53.050 0.070 0.000 0.824 253 N CB 2.702 41.224 38.487 0.060 0.000 1.551 253 N HN 0.423 nan 8.380 nan 0.000 0.475 254 L N 2.029 123.282 121.223 0.049 0.000 2.408 254 L HA 0.453 4.782 4.340 -0.017 0.000 0.257 254 L C -2.482 174.418 176.870 0.050 0.000 1.053 254 L CA -1.629 53.251 54.840 0.067 0.000 0.922 254 L CB 0.677 42.754 42.059 0.030 0.000 1.261 254 L HN 0.191 nan 8.230 nan 0.000 0.458 255 P HA 0.262 nan 4.420 nan 0.000 0.276 255 P C 1.088 178.407 177.300 0.032 0.000 1.252 255 P CA 0.118 63.240 63.100 0.037 0.000 0.802 255 P CB 1.141 32.855 31.700 0.023 0.000 1.035 256 G N -0.541 108.259 108.800 0.001 0.000 2.228 256 G HA2 -0.210 3.740 3.960 -0.017 0.000 0.270 256 G HA3 -0.210 3.740 3.960 -0.017 0.000 0.270 256 G C 0.370 175.272 174.900 0.004 0.000 0.976 256 G CA 0.386 45.481 45.100 -0.009 0.000 0.636 256 G HN 0.905 nan 8.290 nan 0.000 0.542 257 A N 0.393 123.221 122.820 0.013 0.000 2.304 257 A HA 0.699 5.009 4.320 -0.017 0.000 0.323 257 A C 0.415 178.005 177.584 0.011 0.000 1.195 257 A CA 0.167 52.215 52.037 0.017 0.000 0.826 257 A CB 0.541 19.559 19.000 0.029 0.000 1.184 257 A HN 0.843 nan 8.150 nan 0.000 0.496 258 Q N 2.035 121.845 119.800 0.017 0.000 2.323 258 Q HA 0.403 4.732 4.340 -0.017 0.000 0.257 258 Q C -1.052 174.958 176.000 0.017 0.000 1.022 258 Q CA -0.435 55.377 55.803 0.014 0.000 0.919 258 Q CB 0.650 29.400 28.738 0.019 0.000 1.220 258 Q HN 0.291 nan 8.270 nan 0.000 0.427 259 V N 4.702 124.601 119.914 -0.025 0.000 2.389 259 V HA -0.036 4.073 4.120 -0.017 0.000 0.264 259 V C 0.885 176.962 176.094 -0.029 0.000 1.049 259 V CA -0.211 62.048 62.300 -0.068 0.000 0.932 259 V CB 0.654 32.336 31.823 -0.234 0.000 1.011 259 V HN 0.904 nan 8.190 nan 0.000 0.475 260 D N 3.678 124.107 120.400 0.048 0.000 2.363 260 D HA -0.059 4.570 4.640 -0.017 0.000 0.220 260 D C 0.841 177.167 176.300 0.044 0.000 0.994 260 D CA -0.323 53.706 54.000 0.048 0.000 0.890 260 D CB 0.150 40.992 40.800 0.069 0.000 0.906 260 D HN 0.356 nan 8.370 nan 0.000 0.530 261 L N 2.552 123.791 121.223 0.027 0.000 2.640 261 L HA 0.072 4.402 4.340 -0.017 0.000 0.280 261 L C -2.095 174.747 176.870 -0.046 0.000 1.229 261 L CA -0.766 54.059 54.840 -0.024 0.000 0.919 261 L CB -0.223 41.679 42.059 -0.262 0.000 1.168 261 L HN -0.090 nan 8.230 nan 0.000 0.496 262 P HA 0.181 nan 4.420 nan 0.000 0.275 262 P C 0.582 177.871 177.300 -0.018 0.000 1.228 262 P CA -0.156 62.939 63.100 -0.008 0.000 0.786 262 P CB 0.723 32.428 31.700 0.009 0.000 0.927 263 G N 1.621 110.419 108.800 -0.003 0.000 2.418 263 G HA2 -0.106 3.843 3.960 -0.017 0.000 0.217 263 G HA3 -0.106 3.843 3.960 -0.017 0.000 0.217 263 G C 0.056 174.967 174.900 0.018 0.000 1.158 263 G CA 0.612 45.720 45.100 0.014 0.000 0.771 263 G HN 0.393 nan 8.290 nan 0.000 0.545 264 L N 1.951 123.182 121.223 0.014 0.000 2.301 264 L HA 0.407 4.737 4.340 -0.017 0.000 0.278 264 L C 0.513 177.394 176.870 0.018 0.000 1.022 264 L CA -0.693 54.157 54.840 0.016 0.000 0.854 264 L CB 1.473 43.539 42.059 0.013 0.000 1.226 264 L HN 0.198 nan 8.230 nan 0.000 0.429 265 S N 0.984 116.697 115.700 0.022 0.000 2.632 265 S HA 0.317 4.777 4.470 -0.017 0.000 0.271 265 S C 1.062 175.682 174.600 0.034 0.000 1.260 265 S CA -0.594 57.623 58.200 0.027 0.000 1.010 265 S CB 1.112 64.328 63.200 0.027 0.000 0.965 265 S HN 0.637 nan 8.310 nan 0.000 0.534 266 E N 0.403 120.625 120.200 0.037 0.000 2.086 266 E HA -0.298 4.042 4.350 -0.017 0.000 0.200 266 E C 2.002 178.635 176.600 0.055 0.000 1.012 266 E CA 1.855 58.280 56.400 0.043 0.000 0.812 266 E CB -0.227 29.497 29.700 0.040 0.000 0.743 266 E HN 0.736 nan 8.360 nan 0.000 0.453 267 Q N 1.079 120.913 119.800 0.056 0.000 2.077 267 Q HA -0.212 4.117 4.340 -0.017 0.000 0.206 267 Q C 1.579 177.634 176.000 0.092 0.000 0.989 267 Q CA 1.944 57.792 55.803 0.075 0.000 0.853 267 Q CB -0.272 28.506 28.738 0.066 0.000 0.907 267 Q HN 0.283 nan 8.270 nan 0.000 0.418 268 D N -0.993 119.446 120.400 0.064 0.000 2.133 268 D HA -0.156 4.474 4.640 -0.017 0.000 0.195 268 D C 1.860 178.180 176.300 0.033 0.000 0.997 268 D CA 1.520 55.545 54.000 0.042 0.000 0.840 268 D CB -0.074 40.744 40.800 0.030 0.000 0.947 268 D HN 0.177 nan 8.370 nan 0.000 0.452 269 V N 1.076 121.016 119.914 0.044 0.000 2.358 269 V HA -0.211 3.899 4.120 -0.017 0.000 0.246 269 V C 2.566 178.703 176.094 0.071 0.000 1.047 269 V CA 1.386 63.710 62.300 0.040 0.000 1.035 269 V CB -0.323 31.523 31.823 0.038 0.000 0.658 269 V HN 0.114 nan 8.190 nan 0.000 0.452 270 R N -0.079 120.491 120.500 0.116 0.000 2.080 270 R HA -0.201 4.129 4.340 -0.017 0.000 0.236 270 R C 2.113 178.557 176.300 0.240 0.000 1.137 270 R CA 2.092 58.316 56.100 0.206 0.000 0.943 270 R CB -0.540 29.909 30.300 0.247 0.000 0.846 270 R HN 0.506 nan 8.270 nan 0.000 0.431 271 D N 0.574 121.090 120.400 0.193 0.000 2.116 271 D HA -0.168 4.461 4.640 -0.017 0.000 0.193 271 D C 1.954 178.184 176.300 -0.117 0.000 0.998 271 D CA 1.137 55.154 54.000 0.029 0.000 0.836 271 D CB -0.234 40.512 40.800 -0.090 0.000 0.951 271 D HN 0.172 nan 8.370 nan 0.000 0.449 272 L N 0.439 121.620 121.223 -0.069 0.000 2.046 272 L HA -0.138 4.191 4.340 -0.017 0.000 0.208 272 L C 2.502 179.365 176.870 -0.011 0.000 1.077 272 L CA 0.916 55.711 54.840 -0.075 0.000 0.747 272 L CB -0.276 41.748 42.059 -0.058 0.000 0.896 272 L HN -0.014 nan 8.230 nan 0.000 0.432 273 R N -0.134 120.390 120.500 0.040 0.000 2.091 273 R HA -0.208 4.122 4.340 -0.017 0.000 0.238 273 R C 2.167 178.513 176.300 0.078 0.000 1.136 273 R CA 1.596 57.726 56.100 0.050 0.000 0.959 273 R CB -1.479 28.865 30.300 0.073 0.000 0.856 273 R HN 0.296 nan 8.270 nan 0.000 0.437 274 F N 1.717 121.642 119.950 -0.041 0.000 2.063 274 F HA -0.228 4.288 4.527 -0.018 0.000 0.298 274 F C 2.349 178.159 175.800 0.018 0.000 1.109 274 F CA 2.045 60.028 58.000 -0.029 0.000 1.212 274 F CB -0.759 38.073 39.000 -0.280 0.000 0.973 274 F HN 0.144 nan 8.300 nan 0.000 0.480 275 G N 0.311 109.215 108.800 0.172 0.000 2.599 275 G HA2 -0.324 3.625 3.960 -0.017 0.000 0.219 275 G HA3 -0.324 3.625 3.960 -0.017 0.000 0.219 275 G C 1.655 176.534 174.900 -0.034 0.000 1.193 275 G CA 1.963 47.089 45.100 0.044 0.000 0.778 275 G HN 0.394 nan 8.290 nan 0.000 0.589 276 V N 0.821 120.707 119.914 -0.048 0.000 2.255 276 V HA -0.218 3.891 4.120 -0.017 0.000 0.247 276 V C 2.613 178.644 176.094 -0.105 0.000 1.051 276 V CA 2.394 64.655 62.300 -0.065 0.000 1.018 276 V CB -0.879 30.910 31.823 -0.057 0.000 0.641 276 V HN 0.490 nan 8.190 nan 0.000 0.445 277 E N -0.513 119.601 120.200 -0.144 0.000 2.136 277 E HA -0.264 4.076 4.350 -0.017 0.000 0.202 277 E C 1.962 178.317 176.600 -0.408 0.000 1.019 277 E CA 1.762 58.004 56.400 -0.263 0.000 0.819 277 E CB -0.242 29.280 29.700 -0.297 0.000 0.739 277 E HN 0.722 nan 8.360 nan 0.000 0.458 278 H N -1.204 117.658 119.070 -0.347 0.000 2.551 278 H HA 0.148 4.694 4.556 -0.018 0.000 0.271 278 H C 0.948 176.186 175.328 -0.151 0.000 0.984 278 H CA 0.599 56.468 56.048 -0.298 0.000 1.164 278 H CB 0.903 30.377 29.762 -0.480 0.000 1.437 278 H HN 0.299 nan 8.280 nan 0.000 0.550 279 G N 2.205 110.978 108.800 -0.046 0.000 2.273 279 G HA2 -0.298 3.652 3.960 -0.017 0.000 0.280 279 G HA3 -0.298 3.652 3.960 -0.017 0.000 0.280 279 G C 0.682 175.583 174.900 0.001 0.000 1.047 279 G CA 0.461 45.547 45.100 -0.024 0.000 0.869 279 G HN 0.399 nan 8.290 nan 0.000 0.502 280 V N -3.237 116.678 119.914 0.001 0.000 3.332 280 V HA 0.371 4.481 4.120 -0.017 0.000 0.305 280 V C 0.998 177.075 176.094 -0.028 0.000 1.114 280 V CA 0.888 63.183 62.300 -0.008 0.000 1.194 280 V CB 1.036 32.844 31.823 -0.025 0.000 1.027 280 V HN 0.225 nan 8.190 nan 0.000 0.492 281 D N 1.303 121.680 120.400 -0.039 0.000 2.417 281 D HA 0.351 4.981 4.640 -0.017 0.000 0.207 281 D C 0.146 176.412 176.300 -0.058 0.000 1.075 281 D CA 0.663 54.644 54.000 -0.030 0.000 0.851 281 D CB 1.046 41.843 40.800 -0.004 0.000 0.976 281 D HN 0.589 nan 8.370 nan 0.000 0.505 282 I N 0.815 121.315 120.570 -0.118 0.000 2.680 282 I HA 0.137 4.297 4.170 -0.017 0.000 0.291 282 I C -0.964 175.009 176.117 -0.240 0.000 1.244 282 I CA -0.803 60.400 61.300 -0.162 0.000 1.042 282 I CB 3.282 41.145 38.000 -0.228 0.000 1.277 282 I HN -0.412 nan 8.210 nan 0.000 0.423 283 V N 5.935 125.757 119.914 -0.154 0.000 2.294 283 V HA 0.322 4.432 4.120 -0.017 0.000 0.272 283 V C -0.473 175.606 176.094 -0.026 0.000 1.027 283 V CA -0.386 61.832 62.300 -0.137 0.000 0.823 283 V CB 0.552 32.328 31.823 -0.078 0.000 1.030 283 V HN 0.336 nan 8.190 nan 0.000 0.457 284 F N 3.922 123.854 119.950 -0.030 0.000 2.487 284 F HA 0.412 4.931 4.527 -0.013 0.000 0.364 284 F C 0.971 176.749 175.800 -0.036 0.000 1.126 284 F CA -0.925 57.059 58.000 -0.028 0.000 1.135 284 F CB 0.279 39.269 39.000 -0.017 0.000 1.127 284 F HN 0.498 nan 8.300 nan 0.000 0.559 285 A N 3.621 126.520 122.820 0.132 0.000 2.310 285 A HA 0.497 4.806 4.320 -0.017 0.000 0.300 285 A C 0.553 178.163 177.584 0.042 0.000 1.269 285 A CA -0.433 51.641 52.037 0.062 0.000 0.909 285 A CB -0.073 18.946 19.000 0.032 0.000 1.144 285 A HN 0.643 nan 8.150 nan 0.000 0.540 286 S N 1.039 116.770 115.700 0.052 0.000 2.596 286 S HA 0.333 4.793 4.470 -0.017 0.000 0.260 286 S C 0.225 174.873 174.600 0.080 0.000 1.336 286 S CA -0.048 58.152 58.200 -0.000 0.000 0.993 286 S CB -0.291 62.965 63.200 0.092 0.000 0.923 286 S HN 0.739 nan 8.310 nan 0.000 0.567 287 F N -0.770 119.179 119.950 -0.001 0.000 3.021 287 F HA -0.168 4.352 4.527 -0.013 0.000 0.256 287 F C 0.423 176.216 175.800 -0.010 0.000 0.976 287 F CA -0.199 57.794 58.000 -0.010 0.000 0.861 287 F CB -1.977 37.010 39.000 -0.021 0.000 0.778 287 F HN 0.148 nan 8.300 nan 0.000 0.765 288 V N 1.289 121.249 119.914 0.077 0.000 2.458 288 V HA -0.050 4.059 4.120 -0.017 0.000 0.287 288 V C 1.329 177.451 176.094 0.046 0.000 1.009 288 V CA 0.634 62.962 62.300 0.047 0.000 1.091 288 V CB 0.839 32.665 31.823 0.005 0.000 0.960 288 V HN 0.388 nan 8.190 nan 0.000 0.476 289 R N 3.889 124.418 120.500 0.048 0.000 2.365 289 R HA 0.300 4.630 4.340 -0.017 0.000 0.223 289 R C 0.202 176.510 176.300 0.014 0.000 0.899 289 R CA -0.146 55.977 56.100 0.038 0.000 1.059 289 R CB 0.298 30.627 30.300 0.048 0.000 1.086 289 R HN 0.771 nan 8.270 nan 0.000 0.522 290 K N -1.697 118.703 120.400 0.001 0.000 2.639 290 K HA 0.474 4.784 4.320 -0.017 0.000 0.279 290 K C -0.099 176.489 176.600 -0.021 0.000 0.976 290 K CA -0.230 56.050 56.287 -0.011 0.000 0.861 290 K CB 0.920 33.418 32.500 -0.002 0.000 1.436 290 K HN -0.153 nan 8.250 nan 0.000 0.400 291 A N 1.687 124.489 122.820 -0.031 0.000 1.929 291 A HA -0.311 3.998 4.320 -0.017 0.000 0.221 291 A C 2.192 179.762 177.584 -0.024 0.000 1.211 291 A CA 3.184 55.200 52.037 -0.035 0.000 0.657 291 A CB -1.447 17.533 19.000 -0.034 0.000 0.827 291 A HN 1.050 nan 8.150 nan 0.000 0.462 292 S N -0.351 115.340 115.700 -0.015 0.000 2.400 292 S HA -0.226 4.234 4.470 -0.017 0.000 0.232 292 S C 1.488 176.084 174.600 -0.008 0.000 1.025 292 S CA 1.586 59.781 58.200 -0.010 0.000 0.993 292 S CB -0.603 62.594 63.200 -0.005 0.000 0.808 292 S HN 0.543 nan 8.310 nan 0.000 0.478 293 D N 1.371 121.768 120.400 -0.005 0.000 2.104 293 D HA -0.097 4.533 4.640 -0.017 0.000 0.194 293 D C 2.180 178.477 176.300 -0.006 0.000 0.994 293 D CA 1.596 55.596 54.000 0.001 0.000 0.830 293 D CB -0.658 40.148 40.800 0.011 0.000 0.959 293 D HN 0.467 nan 8.370 nan 0.000 0.452 294 V N 0.120 120.025 119.914 -0.015 0.000 2.809 294 V HA 0.000 4.110 4.120 -0.017 0.000 0.256 294 V C 2.051 178.131 176.094 -0.023 0.000 1.080 294 V CA 1.685 63.973 62.300 -0.020 0.000 1.102 294 V CB -0.237 31.569 31.823 -0.029 0.000 0.705 294 V HN 0.118 nan 8.190 nan 0.000 0.475 295 A N 0.933 123.740 122.820 -0.020 0.000 1.851 295 A HA -0.080 4.229 4.320 -0.017 0.000 0.216 295 A C 2.588 180.159 177.584 -0.022 0.000 1.195 295 A CA 2.774 54.799 52.037 -0.020 0.000 0.622 295 A CB -1.434 17.558 19.000 -0.014 0.000 0.831 295 A HN 1.051 nan 8.150 nan 0.000 0.444 296 A N -0.513 122.297 122.820 -0.015 0.000 1.859 296 A HA -0.144 4.165 4.320 -0.017 0.000 0.218 296 A C 2.198 179.768 177.584 -0.023 0.000 1.209 296 A CA 2.420 54.449 52.037 -0.014 0.000 0.639 296 A CB -1.434 17.563 19.000 -0.005 0.000 0.835 296 A HN 0.680 nan 8.150 nan 0.000 0.450 297 V N -0.186 119.715 119.914 -0.022 0.000 2.357 297 V HA -0.377 3.733 4.120 -0.017 0.000 0.257 297 V C 2.664 178.727 176.094 -0.052 0.000 1.082 297 V CA 2.693 64.973 62.300 -0.032 0.000 1.078 297 V CB -0.885 30.922 31.823 -0.026 0.000 0.663 297 V HN 0.589 nan 8.190 nan 0.000 0.455 298 R N -0.668 119.798 120.500 -0.057 0.000 2.062 298 R HA -0.062 4.267 4.340 -0.017 0.000 0.229 298 R C 2.437 178.673 176.300 -0.106 0.000 1.128 298 R CA 1.405 57.451 56.100 -0.091 0.000 0.960 298 R CB -0.518 29.735 30.300 -0.078 0.000 0.855 298 R HN 0.536 nan 8.270 nan 0.000 0.432 299 A N 0.844 123.624 122.820 -0.067 0.000 1.851 299 A HA -0.185 4.125 4.320 -0.017 0.000 0.216 299 A C 2.342 179.894 177.584 -0.053 0.000 1.195 299 A CA 1.938 53.943 52.037 -0.054 0.000 0.622 299 A CB -1.067 17.916 19.000 -0.028 0.000 0.831 299 A HN 0.480 nan 8.150 nan 0.000 0.444 300 A N -0.873 121.923 122.820 -0.040 0.000 1.917 300 A HA -0.141 4.169 4.320 -0.017 0.000 0.219 300 A C 2.065 179.621 177.584 -0.046 0.000 1.182 300 A CA 1.935 53.954 52.037 -0.030 0.000 0.633 300 A CB -0.691 18.296 19.000 -0.022 0.000 0.819 300 A HN 0.498 nan 8.150 nan 0.000 0.448 301 L N -1.210 119.970 121.223 -0.071 0.000 2.187 301 L HA 0.087 4.417 4.340 -0.017 0.000 0.213 301 L C 1.504 178.314 176.870 -0.100 0.000 1.100 301 L CA 1.449 56.236 54.840 -0.088 0.000 0.765 301 L CB -1.367 40.625 42.059 -0.112 0.000 0.904 301 L HN 0.839 nan 8.230 nan 0.000 0.437 302 G N -2.158 106.576 108.800 -0.111 0.000 2.860 302 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.553 302 G HA3 -0.249 3.701 3.960 -0.017 0.000 0.553 302 G C -1.725 173.100 174.900 -0.125 0.000 1.439 302 G CA -0.263 44.783 45.100 -0.090 0.000 0.879 302 G HN 0.151 nan 8.290 nan 0.000 0.545 303 P HA -0.005 nan 4.420 nan 0.000 0.215 303 P C 1.569 178.910 177.300 0.069 0.000 1.157 303 P CA 1.784 64.915 63.100 0.053 0.000 0.863 303 P CB -0.053 31.691 31.700 0.073 0.000 0.787 304 E N -0.602 119.607 120.200 0.016 0.000 2.393 304 E HA -0.097 4.243 4.350 -0.017 0.000 0.201 304 E C 1.408 178.006 176.600 -0.003 0.000 1.025 304 E CA 1.334 57.738 56.400 0.007 0.000 0.856 304 E CB -0.773 28.917 29.700 -0.017 0.000 0.771 304 E HN 0.333 nan 8.360 nan 0.000 0.526 305 G N -0.261 108.515 108.800 -0.040 0.000 4.144 305 G HA2 0.111 4.061 3.960 -0.017 0.000 0.297 305 G HA3 0.111 4.061 3.960 -0.017 0.000 0.297 305 G C 0.322 175.169 174.900 -0.089 0.000 1.090 305 G CA -0.450 44.613 45.100 -0.062 0.000 0.870 305 G HN 0.156 nan 8.290 nan 0.000 0.532 306 H N 0.079 119.134 119.070 -0.026 0.000 2.456 306 H HA -0.032 4.514 4.556 -0.018 0.000 0.296 306 H C 2.659 177.970 175.328 -0.028 0.000 1.079 306 H CA 1.735 57.767 56.048 -0.027 0.000 1.322 306 H CB 0.500 30.245 29.762 -0.028 0.000 1.388 306 H HN 0.394 nan 8.280 nan 0.000 0.538 307 G N 0.416 109.266 108.800 0.084 0.000 2.484 307 G HA2 -0.059 3.891 3.960 -0.017 0.000 0.218 307 G HA3 -0.059 3.891 3.960 -0.017 0.000 0.218 307 G C 0.585 175.493 174.900 0.014 0.000 1.130 307 G CA -0.089 45.035 45.100 0.041 0.000 0.784 307 G HN 0.228 nan 8.290 nan 0.000 0.543 308 I N 1.657 122.223 120.570 -0.006 0.000 2.668 308 I HA 0.065 4.225 4.170 -0.017 0.000 0.285 308 I C -0.043 176.062 176.117 -0.019 0.000 1.168 308 I CA 0.021 61.306 61.300 -0.024 0.000 1.424 308 I CB 0.665 38.636 38.000 -0.049 0.000 1.377 308 I HN -0.068 nan 8.210 nan 0.000 0.560 309 K N 7.804 128.196 120.400 -0.014 0.000 2.258 309 K HA 0.469 4.779 4.320 -0.017 0.000 0.284 309 K C -0.357 176.242 176.600 -0.001 0.000 1.051 309 K CA -0.328 55.959 56.287 0.000 0.000 0.923 309 K CB 1.447 33.957 32.500 0.017 0.000 1.046 309 K HN 0.520 nan 8.250 nan 0.000 0.474 310 I N 5.018 125.591 120.570 0.005 0.000 2.306 310 I HA 0.201 4.360 4.170 -0.017 0.000 0.288 310 I C 0.017 176.158 176.117 0.040 0.000 1.036 310 I CA -0.621 60.686 61.300 0.012 0.000 1.221 310 I CB 0.709 38.704 38.000 -0.009 0.000 1.385 310 I HN 0.234 nan 8.210 nan 0.000 0.472 311 I N 5.291 125.921 120.570 0.101 0.000 2.307 311 I HA 0.193 4.352 4.170 -0.017 0.000 0.289 311 I C 0.416 176.580 176.117 0.079 0.000 1.021 311 I CA -0.069 61.303 61.300 0.120 0.000 1.224 311 I CB 1.171 39.340 38.000 0.282 0.000 1.376 311 I HN 0.456 nan 8.210 nan 0.000 0.470 312 S N 6.917 122.624 115.700 0.012 0.000 2.505 312 S HA 0.234 4.693 4.470 -0.017 0.000 0.276 312 S C 0.304 174.886 174.600 -0.029 0.000 1.274 312 S CA -0.553 57.639 58.200 -0.012 0.000 1.053 312 S CB 0.710 63.883 63.200 -0.045 0.000 0.919 312 S HN 0.371 nan 8.310 nan 0.000 0.490 313 K N 2.759 123.133 120.400 -0.044 0.000 2.172 313 K HA 0.395 4.704 4.320 -0.017 0.000 0.276 313 K C -0.619 175.925 176.600 -0.093 0.000 1.013 313 K CA -0.477 55.751 56.287 -0.098 0.000 0.913 313 K CB 0.776 33.186 32.500 -0.149 0.000 1.055 313 K HN 0.419 nan 8.250 nan 0.000 0.461 314 I N 2.872 123.394 120.570 -0.079 0.000 2.389 314 I HA 0.178 4.338 4.170 -0.017 0.000 0.288 314 I C 0.490 176.554 176.117 -0.088 0.000 0.999 314 I CA -0.012 61.267 61.300 -0.036 0.000 1.129 314 I CB 1.410 39.442 38.000 0.053 0.000 1.288 314 I HN 0.780 nan 8.210 nan 0.000 0.444 315 E N 4.148 124.296 120.200 -0.087 0.000 2.744 315 E HA 0.089 4.428 4.350 -0.017 0.000 0.210 315 E C -0.795 175.812 176.600 0.010 0.000 0.950 315 E CA -0.175 56.151 56.400 -0.123 0.000 1.282 315 E CB 0.880 30.337 29.700 -0.406 0.000 1.123 315 E HN 0.815 nan 8.360 nan 0.000 0.544 316 N N -1.611 117.119 118.700 0.051 0.000 3.046 316 N HA 0.035 4.764 4.740 -0.017 0.000 0.243 316 N C 0.302 175.867 175.510 0.093 0.000 1.452 316 N CA -0.685 52.424 53.050 0.097 0.000 0.882 316 N CB 0.470 39.049 38.487 0.154 0.000 1.425 316 N HN -0.180 nan 8.380 nan 0.000 0.517 317 H N -0.131 118.949 119.070 0.018 0.000 2.265 317 H HA -0.227 4.321 4.556 -0.013 0.000 0.293 317 H C 1.111 176.450 175.328 0.019 0.000 1.089 317 H CA 2.806 58.859 56.048 0.008 0.000 1.244 317 H CB 0.218 29.983 29.762 0.004 0.000 1.355 317 H HN 0.826 nan 8.280 nan 0.000 0.485 318 E N -0.421 119.822 120.200 0.071 0.000 2.070 318 E HA -0.145 4.195 4.350 -0.017 0.000 0.197 318 E C 2.500 179.090 176.600 -0.016 0.000 1.004 318 E CA 1.362 57.772 56.400 0.016 0.000 0.805 318 E CB -0.526 29.210 29.700 0.060 0.000 0.744 318 E HN 0.583 nan 8.360 nan 0.000 0.451 319 G N 0.246 109.057 108.800 0.019 0.000 2.476 319 G HA2 -0.293 3.656 3.960 -0.017 0.000 0.218 319 G HA3 -0.293 3.656 3.960 -0.017 0.000 0.218 319 G C 1.679 176.601 174.900 0.037 0.000 1.164 319 G CA 1.174 46.292 45.100 0.031 0.000 0.768 319 G HN 0.271 nan 8.290 nan 0.000 0.560 320 V N 0.763 120.661 119.914 -0.027 0.000 2.295 320 V HA -0.124 3.985 4.120 -0.017 0.000 0.246 320 V C 2.833 178.885 176.094 -0.070 0.000 1.049 320 V CA 1.918 64.184 62.300 -0.057 0.000 1.024 320 V CB -0.302 31.435 31.823 -0.142 0.000 0.648 320 V HN 0.202 nan 8.190 nan 0.000 0.447 321 K N 0.300 120.594 120.400 -0.176 0.000 2.280 321 K HA -0.064 4.246 4.320 -0.017 0.000 0.202 321 K C 1.800 178.388 176.600 -0.020 0.000 1.047 321 K CA 1.138 57.349 56.287 -0.126 0.000 0.942 321 K CB -0.227 32.167 32.500 -0.177 0.000 0.739 321 K HN 0.486 nan 8.250 nan 0.000 0.457 322 R N -0.896 119.611 120.500 0.011 0.000 2.509 322 R HA 0.116 4.446 4.340 -0.017 0.000 0.300 322 R C 1.468 177.786 176.300 0.030 0.000 0.985 322 R CA -0.326 55.783 56.100 0.015 0.000 1.092 322 R CB -0.144 30.153 30.300 -0.005 0.000 1.237 322 R HN 0.027 nan 8.270 nan 0.000 0.546 323 F N 2.952 122.866 119.950 -0.061 0.000 2.045 323 F HA -0.350 4.157 4.527 -0.033 0.000 0.297 323 F C 1.619 177.394 175.800 -0.042 0.000 1.114 323 F CA 2.085 60.052 58.000 -0.055 0.000 1.207 323 F CB 0.034 38.995 39.000 -0.065 0.000 0.964 323 F HN -0.015 nan 8.300 nan 0.000 0.486 324 D N 0.096 120.568 120.400 0.120 0.000 2.158 324 D HA -0.254 4.376 4.640 -0.017 0.000 0.197 324 D C 2.189 178.418 176.300 -0.119 0.000 0.995 324 D CA 1.779 55.782 54.000 0.006 0.000 0.846 324 D CB -0.574 40.274 40.800 0.079 0.000 0.941 324 D HN 0.740 nan 8.370 nan 0.000 0.456 325 E N 0.716 120.862 120.200 -0.091 0.000 2.072 325 E HA -0.126 4.214 4.350 -0.017 0.000 0.190 325 E C 2.322 178.836 176.600 -0.144 0.000 0.982 325 E CA 0.599 56.945 56.400 -0.090 0.000 0.803 325 E CB -0.400 29.270 29.700 -0.051 0.000 0.755 325 E HN 0.245 nan 8.360 nan 0.000 0.453 326 I N 1.427 121.879 120.570 -0.198 0.000 2.208 326 I HA -0.268 3.892 4.170 -0.017 0.000 0.245 326 I C 2.819 178.757 176.117 -0.299 0.000 1.097 326 I CA 0.977 62.141 61.300 -0.227 0.000 1.363 326 I CB -0.489 37.377 38.000 -0.223 0.000 1.051 326 I HN 0.264 nan 8.210 nan 0.000 0.413 327 L N 0.909 121.833 121.223 -0.498 0.000 2.042 327 L HA -0.261 4.069 4.340 -0.017 0.000 0.210 327 L C 2.553 179.292 176.870 -0.218 0.000 1.076 327 L CA 1.848 56.416 54.840 -0.453 0.000 0.749 327 L CB -0.361 41.325 42.059 -0.621 0.000 0.893 327 L HN 0.339 nan 8.230 nan 0.000 0.432 328 E N -0.843 119.255 120.200 -0.169 0.000 2.097 328 E HA -0.252 4.087 4.350 -0.017 0.000 0.196 328 E C 2.071 178.625 176.600 -0.076 0.000 1.000 328 E CA 1.663 58.007 56.400 -0.094 0.000 0.804 328 E CB 0.061 29.717 29.700 -0.073 0.000 0.740 328 E HN 0.332 nan 8.360 nan 0.000 0.454 329 V N 0.332 120.196 119.914 -0.084 0.000 3.306 329 V HA -0.032 4.077 4.120 -0.017 0.000 0.264 329 V C 0.352 176.412 176.094 -0.058 0.000 1.149 329 V CA 0.536 62.799 62.300 -0.062 0.000 1.143 329 V CB 0.444 32.232 31.823 -0.059 0.000 0.767 329 V HN 0.109 nan 8.190 nan 0.000 0.476 330 S N -0.283 115.372 115.700 -0.076 0.000 2.690 330 S HA 0.300 4.760 4.470 -0.017 0.000 0.291 330 S C 0.545 175.122 174.600 -0.040 0.000 1.138 330 S CA -0.658 57.507 58.200 -0.059 0.000 1.013 330 S CB 1.309 64.461 63.200 -0.081 0.000 1.053 330 S HN 0.342 nan 8.310 nan 0.000 0.539 331 D N 0.567 120.957 120.400 -0.017 0.000 2.347 331 D HA 0.227 4.857 4.640 -0.017 0.000 0.215 331 D C 0.898 177.200 176.300 0.003 0.000 0.976 331 D CA 0.632 54.631 54.000 -0.001 0.000 0.884 331 D CB 0.240 41.048 40.800 0.014 0.000 0.915 331 D HN 0.662 nan 8.370 nan 0.000 0.526 332 G N -0.297 108.500 108.800 -0.005 0.000 2.341 332 G HA2 0.413 4.362 3.960 -0.017 0.000 0.299 332 G HA3 0.413 4.362 3.960 -0.017 0.000 0.299 332 G C -1.830 173.068 174.900 -0.004 0.000 1.274 332 G CA -0.661 44.442 45.100 0.004 0.000 0.853 332 G HN -0.045 nan 8.290 nan 0.000 0.493 333 I N 0.229 120.806 120.570 0.012 0.000 2.894 333 I HA 0.573 4.733 4.170 -0.017 0.000 0.302 333 I C -0.647 175.453 176.117 -0.028 0.000 1.188 333 I CA -0.642 60.665 61.300 0.011 0.000 1.014 333 I CB 2.199 40.257 38.000 0.096 0.000 1.242 333 I HN 0.742 nan 8.210 nan 0.000 0.430 334 M N 4.343 123.901 119.600 -0.070 0.000 2.321 334 M HA 0.496 4.966 4.480 -0.017 0.000 0.315 334 M C -1.610 174.633 176.300 -0.096 0.000 1.052 334 M CA -0.666 54.546 55.300 -0.147 0.000 0.936 334 M CB 1.962 34.384 32.600 -0.298 0.000 1.639 334 M HN 0.269 nan 8.290 nan 0.000 0.433 335 V N 4.953 124.814 119.914 -0.088 0.000 2.322 335 V HA 0.332 4.442 4.120 -0.017 0.000 0.258 335 V C 0.480 176.517 176.094 -0.095 0.000 1.074 335 V CA -0.436 61.822 62.300 -0.071 0.000 0.909 335 V CB 0.200 31.987 31.823 -0.060 0.000 1.090 335 V HN 0.876 nan 8.190 nan 0.000 0.486 336 A N 5.430 128.181 122.820 -0.114 0.000 2.805 336 A HA 0.330 4.640 4.320 -0.017 0.000 0.301 336 A C 1.377 178.899 177.584 -0.103 0.000 1.557 336 A CA -0.333 51.623 52.037 -0.136 0.000 1.254 336 A CB -0.315 18.564 19.000 -0.201 0.000 1.114 336 A HN 0.863 nan 8.150 nan 0.000 0.553 337 R N 1.661 122.117 120.500 -0.073 0.000 2.189 337 R HA -0.049 4.281 4.340 -0.017 0.000 0.218 337 R C 2.212 178.487 176.300 -0.041 0.000 1.074 337 R CA 1.204 57.275 56.100 -0.048 0.000 0.991 337 R CB -0.052 30.232 30.300 -0.028 0.000 0.883 337 R HN 0.702 nan 8.270 nan 0.000 0.457 338 G N 1.381 110.155 108.800 -0.044 0.000 2.666 338 G HA2 -0.285 3.665 3.960 -0.017 0.000 0.215 338 G HA3 -0.285 3.665 3.960 -0.017 0.000 0.215 338 G C 0.925 175.809 174.900 -0.027 0.000 1.294 338 G CA 1.145 46.230 45.100 -0.025 0.000 0.811 338 G HN 0.194 nan 8.290 nan 0.000 0.594 339 D N 0.194 120.570 120.400 -0.041 0.000 2.092 339 D HA -0.125 4.504 4.640 -0.017 0.000 0.193 339 D C 2.504 178.792 176.300 -0.019 0.000 0.994 339 D CA 1.118 55.114 54.000 -0.006 0.000 0.828 339 D CB -0.320 40.475 40.800 -0.008 0.000 0.963 339 D HN 0.112 nan 8.370 nan 0.000 0.450 340 L N 1.388 122.583 121.223 -0.047 0.000 2.103 340 L HA -0.151 4.178 4.340 -0.017 0.000 0.215 340 L C 2.224 179.075 176.870 -0.031 0.000 1.080 340 L CA 2.059 56.880 54.840 -0.032 0.000 0.764 340 L CB -1.005 41.026 42.059 -0.047 0.000 0.890 340 L HN 0.052 nan 8.230 nan 0.000 0.435 341 G N -1.707 107.072 108.800 -0.036 0.000 2.776 341 G HA2 -0.060 3.890 3.960 -0.017 0.000 0.209 341 G HA3 -0.060 3.890 3.960 -0.017 0.000 0.209 341 G C 1.392 176.250 174.900 -0.071 0.000 1.145 341 G CA 0.829 45.907 45.100 -0.037 0.000 0.791 341 G HN 0.530 nan 8.290 nan 0.000 0.530 342 I N -1.034 119.475 120.570 -0.102 0.000 4.124 342 I HA 0.142 4.302 4.170 -0.017 0.000 0.311 342 I C 2.048 178.032 176.117 -0.223 0.000 1.259 342 I CA 0.004 61.171 61.300 -0.222 0.000 1.315 342 I CB 0.219 38.075 38.000 -0.240 0.000 1.223 342 I HN -0.080 nan 8.210 nan 0.000 0.441 343 E N 2.148 122.288 120.200 -0.099 0.000 2.072 343 E HA -0.013 4.327 4.350 -0.017 0.000 0.191 343 E C 0.968 177.548 176.600 -0.033 0.000 0.985 343 E CA 1.007 57.380 56.400 -0.045 0.000 0.801 343 E CB 0.170 29.887 29.700 0.030 0.000 0.750 343 E HN 0.535 nan 8.360 nan 0.000 0.452 344 I N -1.483 119.075 120.570 -0.020 0.000 2.863 344 I HA 0.458 4.618 4.170 -0.017 0.000 0.311 344 I C -2.613 173.488 176.117 -0.027 0.000 1.026 344 I CA -2.876 58.422 61.300 -0.004 0.000 1.077 344 I CB 1.645 39.673 38.000 0.047 0.000 1.262 344 I HN -0.334 nan 8.210 nan 0.000 0.461 345 P HA 0.065 nan 4.420 nan 0.000 0.267 345 P C 0.331 177.633 177.300 0.003 0.000 1.200 345 P CA 0.091 63.186 63.100 -0.008 0.000 0.772 345 P CB 0.812 32.517 31.700 0.009 0.000 0.855 346 A N 2.981 125.805 122.820 0.008 0.000 1.902 346 A HA -0.221 4.089 4.320 -0.017 0.000 0.217 346 A C 1.644 179.268 177.584 0.067 0.000 1.181 346 A CA 1.647 53.699 52.037 0.025 0.000 0.623 346 A CB -1.189 17.823 19.000 0.021 0.000 0.818 346 A HN 0.584 nan 8.150 nan 0.000 0.443 347 E N 0.051 120.298 120.200 0.079 0.000 2.396 347 E HA -0.143 4.197 4.350 -0.017 0.000 0.200 347 E C 1.574 178.307 176.600 0.221 0.000 1.023 347 E CA 1.403 57.890 56.400 0.145 0.000 0.857 347 E CB -0.178 29.593 29.700 0.118 0.000 0.775 347 E HN 0.695 nan 8.360 nan 0.000 0.525 348 K N -0.614 119.844 120.400 0.096 0.000 2.365 348 K HA 0.125 4.435 4.320 -0.017 0.000 0.195 348 K C 1.721 178.257 176.600 -0.107 0.000 1.079 348 K CA 0.107 56.374 56.287 -0.033 0.000 0.979 348 K CB 0.511 32.983 32.500 -0.045 0.000 0.929 348 K HN -0.077 nan 8.250 nan 0.000 0.523 349 V N 2.506 122.419 119.914 -0.002 0.000 2.278 349 V HA -0.349 3.760 4.120 -0.017 0.000 0.251 349 V C 2.144 178.213 176.094 -0.042 0.000 1.062 349 V CA 2.371 64.658 62.300 -0.022 0.000 1.038 349 V CB -0.832 31.003 31.823 0.021 0.000 0.646 349 V HN 0.358 nan 8.190 nan 0.000 0.447 350 F N 0.793 120.723 119.950 -0.033 0.000 2.087 350 F HA -0.246 4.270 4.527 -0.018 0.000 0.299 350 F C 2.021 177.793 175.800 -0.047 0.000 1.100 350 F CA 1.966 59.945 58.000 -0.035 0.000 1.226 350 F CB -1.353 37.633 39.000 -0.023 0.000 0.983 350 F HN 0.114 nan 8.300 nan 0.000 0.479 351 L N 0.874 121.436 121.223 -1.103 0.000 2.012 351 L HA -0.185 4.144 4.340 -0.017 0.000 0.210 351 L C 3.055 179.699 176.870 -0.378 0.000 1.073 351 L CA 1.511 55.893 54.840 -0.763 0.000 0.748 351 L CB -1.368 40.254 42.059 -0.729 0.000 0.891 351 L HN 0.391 nan 8.230 nan 0.000 0.431 352 A N -0.532 122.109 122.820 -0.299 0.000 1.933 352 A HA -0.289 4.021 4.320 -0.017 0.000 0.218 352 A C 2.305 179.762 177.584 -0.211 0.000 1.175 352 A CA 1.994 53.892 52.037 -0.232 0.000 0.628 352 A CB -0.613 18.285 19.000 -0.170 0.000 0.814 352 A HN 0.564 nan 8.150 nan 0.000 0.444 353 Q N -0.233 119.477 119.800 -0.150 0.000 2.046 353 Q HA -0.175 4.155 4.340 -0.017 0.000 0.200 353 Q C 1.920 177.855 176.000 -0.108 0.000 0.975 353 Q CA 1.793 57.535 55.803 -0.101 0.000 0.836 353 Q CB -0.189 28.530 28.738 -0.031 0.000 0.896 353 Q HN 0.627 nan 8.270 nan 0.000 0.428 354 K N -0.045 120.301 120.400 -0.091 0.000 2.211 354 K HA -0.110 4.200 4.320 -0.017 0.000 0.203 354 K C 2.171 178.696 176.600 -0.124 0.000 1.050 354 K CA 1.147 57.393 56.287 -0.069 0.000 0.945 354 K CB -0.122 32.372 32.500 -0.009 0.000 0.732 354 K HN 0.342 nan 8.250 nan 0.000 0.451 355 M N 0.713 120.197 119.600 -0.192 0.000 2.077 355 M HA -0.126 4.344 4.480 -0.017 0.000 0.261 355 M C 1.919 178.018 176.300 -0.336 0.000 1.070 355 M CA 1.813 56.966 55.300 -0.245 0.000 1.125 355 M CB -0.242 32.187 32.600 -0.285 0.000 1.339 355 M HN 0.142 nan 8.290 nan 0.000 0.409 356 M N -0.159 119.169 119.600 -0.454 0.000 2.159 356 M HA -0.183 4.287 4.480 -0.017 0.000 0.263 356 M C 2.115 178.303 176.300 -0.185 0.000 1.063 356 M CA 1.395 56.332 55.300 -0.606 0.000 1.110 356 M CB -0.575 31.673 32.600 -0.588 0.000 1.374 356 M HN 0.242 nan 8.290 nan 0.000 0.411 357 I N 0.250 120.750 120.570 -0.117 0.000 2.163 357 I HA -0.230 3.930 4.170 -0.017 0.000 0.243 357 I C 2.643 178.739 176.117 -0.035 0.000 1.085 357 I CA 1.524 62.797 61.300 -0.044 0.000 1.347 357 I CB -1.029 36.947 38.000 -0.039 0.000 1.044 357 I HN 0.375 nan 8.210 nan 0.000 0.408 358 G N 0.479 109.239 108.800 -0.066 0.000 2.480 358 G HA2 -0.289 3.660 3.960 -0.017 0.000 0.216 358 G HA3 -0.289 3.660 3.960 -0.017 0.000 0.216 358 G C 1.755 176.643 174.900 -0.021 0.000 1.200 358 G CA 0.850 45.920 45.100 -0.049 0.000 0.782 358 G HN 0.224 nan 8.290 nan 0.000 0.554 359 R N -0.652 119.833 120.500 -0.026 0.000 2.096 359 R HA -0.092 4.238 4.340 -0.017 0.000 0.240 359 R C 2.807 179.178 176.300 0.118 0.000 1.139 359 R CA 1.679 57.819 56.100 0.068 0.000 0.952 359 R CB -0.921 29.468 30.300 0.149 0.000 0.854 359 R HN 0.436 nan 8.270 nan 0.000 0.436 360 C N 0.283 119.674 119.300 0.152 0.000 2.393 360 C HA -0.148 4.301 4.460 -0.017 0.000 0.276 360 C C 2.166 177.178 174.990 0.037 0.000 1.215 360 C CA 1.182 60.267 59.018 0.112 0.000 1.743 360 C CB -1.360 26.449 27.740 0.115 0.000 2.044 360 C HN 0.623 nan 8.230 nan 0.000 0.464 361 N N 0.503 119.212 118.700 0.016 0.000 2.060 361 N HA -0.228 4.502 4.740 -0.017 0.000 0.195 361 N C 1.535 177.032 175.510 -0.021 0.000 1.028 361 N CA 1.319 54.363 53.050 -0.011 0.000 0.861 361 N CB -0.317 38.164 38.487 -0.010 0.000 1.029 361 N HN 0.362 nan 8.380 nan 0.000 0.428 362 L N 0.928 122.151 121.223 -0.001 0.000 2.083 362 L HA -0.105 4.225 4.340 -0.017 0.000 0.209 362 L C 2.102 178.967 176.870 -0.009 0.000 1.083 362 L CA 1.399 56.239 54.840 0.000 0.000 0.752 362 L CB -0.351 41.718 42.059 0.017 0.000 0.899 362 L HN 0.113 nan 8.230 nan 0.000 0.433 363 A N -1.492 121.328 122.820 0.001 0.000 2.178 363 A HA 0.365 4.674 4.320 -0.017 0.000 0.211 363 A C 1.586 179.148 177.584 -0.035 0.000 1.157 363 A CA 0.576 52.608 52.037 -0.008 0.000 0.780 363 A CB -0.664 18.340 19.000 0.006 0.000 0.828 363 A HN 0.644 nan 8.150 nan 0.000 0.476 364 G N -0.118 108.648 108.800 -0.057 0.000 2.225 364 G HA2 -0.244 3.706 3.960 -0.017 0.000 0.264 364 G HA3 -0.244 3.706 3.960 -0.017 0.000 0.264 364 G C -0.064 174.805 174.900 -0.051 0.000 1.060 364 G CA 0.610 45.656 45.100 -0.091 0.000 0.833 364 G HN 0.595 nan 8.290 nan 0.000 0.498 365 K N -0.027 120.359 120.400 -0.023 0.000 2.259 365 K HA 0.513 4.822 4.320 -0.017 0.000 0.249 365 K C -2.696 173.904 176.600 0.000 0.000 0.942 365 K CA -2.272 54.010 56.287 -0.007 0.000 0.816 365 K CB 2.129 34.627 32.500 -0.004 0.000 1.155 365 K HN -0.069 nan 8.250 nan 0.000 0.428 366 P HA -0.020 nan 4.420 nan 0.000 0.266 366 P C -1.014 176.297 177.300 0.019 0.000 1.195 366 P CA -0.209 62.899 63.100 0.014 0.000 0.768 366 P CB 0.605 32.324 31.700 0.032 0.000 0.838 367 V N 4.522 124.444 119.914 0.013 0.000 2.760 367 V HA 0.473 4.582 4.120 -0.017 0.000 0.309 367 V C -1.031 175.054 176.094 -0.014 0.000 1.077 367 V CA -0.778 61.528 62.300 0.009 0.000 0.910 367 V CB 2.478 34.316 31.823 0.024 0.000 1.008 367 V HN 0.137 nan 8.190 nan 0.000 0.424 368 V N 5.721 125.607 119.914 -0.046 0.000 2.495 368 V HA 0.493 4.603 4.120 -0.017 0.000 0.298 368 V C -0.145 175.896 176.094 -0.088 0.000 1.031 368 V CA -0.564 61.685 62.300 -0.084 0.000 0.871 368 V CB 1.611 33.319 31.823 -0.191 0.000 0.988 368 V HN 1.055 nan 8.190 nan 0.000 0.432 369 C N 5.194 124.454 119.300 -0.067 0.000 2.355 369 C HA 0.948 5.397 4.460 -0.017 0.000 0.332 369 C C 0.298 175.248 174.990 -0.066 0.000 1.255 369 C CA 0.054 59.038 59.018 -0.058 0.000 1.792 369 C CB -0.052 27.670 27.740 -0.030 0.000 2.300 369 C HN 1.140 nan 8.230 nan 0.000 0.515 370 A N 4.109 126.888 122.820 -0.069 0.000 2.556 370 A HA 0.920 5.230 4.320 -0.017 0.000 0.294 370 A C -0.222 177.335 177.584 -0.044 0.000 1.091 370 A CA -0.044 51.951 52.037 -0.070 0.000 0.704 370 A CB 1.020 19.948 19.000 -0.121 0.000 1.300 370 A HN 1.682 nan 8.150 nan 0.000 0.406 371 T N 1.000 115.539 114.554 -0.025 0.000 0.551 371 T HA -0.095 4.244 4.350 -0.017 0.000 0.773 371 T C 0.125 174.826 174.700 0.001 0.000 0.992 371 T CA 0.753 62.847 62.100 -0.009 0.000 4.071 371 T CB -1.226 67.630 68.868 -0.019 0.000 2.299 371 T HN 1.643 nan 8.240 nan 0.000 0.397 372 Q N 0.065 119.873 119.800 0.013 0.000 2.461 372 Q HA -0.280 4.050 4.340 -0.017 0.000 0.264 372 Q C 1.534 177.543 176.000 0.014 0.000 1.085 372 Q CA 1.459 57.272 55.803 0.017 0.000 1.006 372 Q CB -1.047 27.701 28.738 0.015 0.000 1.437 372 Q HN 0.828 nan 8.270 nan 0.000 0.514 373 M N -1.001 118.607 119.600 0.014 0.000 2.229 373 M HA -0.120 4.349 4.480 -0.017 0.000 0.264 373 M C 0.691 177.000 176.300 0.014 0.000 1.063 373 M CA 1.172 56.479 55.300 0.012 0.000 1.114 373 M CB 0.159 32.766 32.600 0.011 0.000 1.387 373 M HN 0.149 nan 8.290 nan 0.000 0.420 374 L N -0.328 120.908 121.223 0.020 0.000 3.313 374 L HA 0.201 4.531 4.340 -0.017 0.000 0.320 374 L C 1.257 178.143 176.870 0.026 0.000 1.304 374 L CA 0.156 55.009 54.840 0.021 0.000 0.920 374 L CB -0.060 42.014 42.059 0.026 0.000 1.357 374 L HN 0.032 nan 8.230 nan 0.000 0.602 375 E N 0.287 120.503 120.200 0.026 0.000 2.048 375 E HA -0.270 4.070 4.350 -0.017 0.000 0.202 375 E C 1.938 178.561 176.600 0.038 0.000 1.021 375 E CA 2.049 58.469 56.400 0.033 0.000 0.825 375 E CB -0.010 29.707 29.700 0.029 0.000 0.756 375 E HN 0.604 nan 8.360 nan 0.000 0.454 376 S N 0.547 116.262 115.700 0.025 0.000 2.440 376 S HA -0.129 4.330 4.470 -0.017 0.000 0.238 376 S C 1.890 176.510 174.600 0.033 0.000 1.010 376 S CA 0.975 59.189 58.200 0.024 0.000 0.972 376 S CB -0.393 62.810 63.200 0.005 0.000 0.774 376 S HN 0.208 nan 8.310 nan 0.000 0.501 377 M N 0.464 120.083 119.600 0.032 0.000 2.700 377 M HA 0.192 4.662 4.480 -0.017 0.000 0.249 377 M C 1.384 177.786 176.300 0.169 0.000 1.082 377 M CA 0.615 55.946 55.300 0.053 0.000 1.077 377 M CB -0.561 32.057 32.600 0.031 0.000 1.477 377 M HN 0.361 nan 8.290 nan 0.000 0.529 378 I N -0.630 120.019 120.570 0.132 0.000 2.546 378 I HA -0.184 3.975 4.170 -0.017 0.000 0.255 378 I C 1.775 178.002 176.117 0.184 0.000 1.163 378 I CA 1.102 62.485 61.300 0.138 0.000 1.457 378 I CB 0.099 38.149 38.000 0.084 0.000 1.092 378 I HN 0.221 nan 8.210 nan 0.000 0.434 379 T N -0.692 113.978 114.554 0.192 0.000 2.964 379 T HA 0.196 4.536 4.350 -0.017 0.000 0.250 379 T C 0.338 175.212 174.700 0.290 0.000 0.982 379 T CA 0.001 62.224 62.100 0.206 0.000 0.959 379 T CB 0.607 69.542 68.868 0.113 0.000 1.141 379 T HN 0.076 nan 8.240 nan 0.000 0.494 380 K N 1.440 121.924 120.400 0.139 0.000 2.328 380 K HA 0.419 4.729 4.320 -0.017 0.000 0.246 380 K C -2.426 173.811 176.600 -0.604 0.000 0.955 380 K CA -2.238 53.995 56.287 -0.091 0.000 0.817 380 K CB 1.856 34.313 32.500 -0.072 0.000 1.208 380 K HN -0.256 nan 8.250 nan 0.000 0.432 381 P HA 0.043 nan 4.420 nan 0.000 0.249 381 P C -0.569 176.407 177.300 -0.540 0.000 1.229 381 P CA 0.427 62.715 63.100 -1.354 0.000 0.788 381 P CB 0.502 31.622 31.700 -0.967 0.000 1.072 382 R N 0.270 120.574 120.500 -0.327 0.000 2.686 382 R HA 0.511 4.840 4.340 -0.017 0.000 0.283 382 R C -2.834 173.397 176.300 -0.116 0.000 0.978 382 R CA -2.319 53.678 56.100 -0.171 0.000 0.897 382 R CB 0.942 31.170 30.300 -0.120 0.000 1.192 382 R HN -0.039 nan 8.270 nan 0.000 0.457 383 P HA 0.204 nan 4.420 nan 0.000 0.280 383 P C -0.178 177.102 177.300 -0.034 0.000 1.272 383 P CA -0.340 62.735 63.100 -0.043 0.000 0.819 383 P CB 0.587 32.271 31.700 -0.026 0.000 1.122 384 T N -1.564 112.976 114.554 -0.022 0.000 2.816 384 T HA 0.245 4.584 4.350 -0.017 0.000 0.282 384 T C 1.423 176.112 174.700 -0.017 0.000 0.993 384 T CA -0.679 61.410 62.100 -0.019 0.000 0.994 384 T CB 0.467 69.327 68.868 -0.013 0.000 1.025 384 T HN 0.170 nan 8.240 nan 0.000 0.529 385 R N 0.726 121.215 120.500 -0.017 0.000 2.152 385 R HA 0.004 4.333 4.340 -0.017 0.000 0.232 385 R C 2.496 178.786 176.300 -0.016 0.000 1.117 385 R CA 1.363 57.453 56.100 -0.017 0.000 0.981 385 R CB -1.635 28.654 30.300 -0.018 0.000 0.870 385 R HN 0.841 nan 8.270 nan 0.000 0.451 386 A N 1.276 124.087 122.820 -0.015 0.000 1.968 386 A HA -0.115 4.195 4.320 -0.017 0.000 0.217 386 A C 1.926 179.505 177.584 -0.010 0.000 1.169 386 A CA 0.980 53.009 52.037 -0.014 0.000 0.638 386 A CB -0.119 18.873 19.000 -0.013 0.000 0.812 386 A HN 0.350 nan 8.150 nan 0.000 0.446 387 E N -0.926 119.269 120.200 -0.008 0.000 2.112 387 E HA -0.080 4.260 4.350 -0.017 0.000 0.190 387 E C 1.949 178.547 176.600 -0.003 0.000 0.979 387 E CA 1.225 57.623 56.400 -0.003 0.000 0.814 387 E CB -0.370 29.329 29.700 -0.001 0.000 0.762 387 E HN 0.462 nan 8.360 nan 0.000 0.460 388 T N 0.722 115.272 114.554 -0.007 0.000 2.607 388 T HA -0.260 4.079 4.350 -0.017 0.000 0.267 388 T C 2.095 176.793 174.700 -0.004 0.000 1.049 388 T CA 1.819 63.916 62.100 -0.006 0.000 1.162 388 T CB -0.423 68.439 68.868 -0.010 0.000 0.863 388 T HN 0.184 nan 8.240 nan 0.000 0.424 389 S N 0.701 116.397 115.700 -0.007 0.000 2.370 389 S HA -0.212 4.248 4.470 -0.017 0.000 0.226 389 S C 1.895 176.493 174.600 -0.002 0.000 1.033 389 S CA 2.203 60.398 58.200 -0.007 0.000 1.011 389 S CB -0.652 62.539 63.200 -0.014 0.000 0.852 389 S HN 0.529 nan 8.310 nan 0.000 0.457 390 D N 0.314 120.713 120.400 -0.002 0.000 2.104 390 D HA -0.089 4.541 4.640 -0.017 0.000 0.194 390 D C 1.938 178.243 176.300 0.008 0.000 0.994 390 D CA 1.484 55.486 54.000 0.003 0.000 0.830 390 D CB -0.487 40.316 40.800 0.004 0.000 0.959 390 D HN 0.302 nan 8.370 nan 0.000 0.452 391 V N 0.746 120.664 119.914 0.007 0.000 2.287 391 V HA -0.258 3.852 4.120 -0.017 0.000 0.248 391 V C 2.577 178.677 176.094 0.010 0.000 1.053 391 V CA 1.952 64.257 62.300 0.009 0.000 1.027 391 V CB -1.008 30.820 31.823 0.009 0.000 0.646 391 V HN 0.353 nan 8.190 nan 0.000 0.447 392 A N 0.281 123.107 122.820 0.009 0.000 1.873 392 A HA -0.281 4.028 4.320 -0.017 0.000 0.218 392 A C 2.060 179.658 177.584 0.023 0.000 1.193 392 A CA 2.228 54.273 52.037 0.014 0.000 0.629 392 A CB -0.816 18.191 19.000 0.011 0.000 0.826 392 A HN 0.616 nan 8.150 nan 0.000 0.447 393 N N 0.152 118.866 118.700 0.023 0.000 2.289 393 N HA -0.113 4.617 4.740 -0.017 0.000 0.184 393 N C 1.816 177.344 175.510 0.031 0.000 1.016 393 N CA 1.299 54.368 53.050 0.032 0.000 0.872 393 N CB -0.362 38.143 38.487 0.029 0.000 0.973 393 N HN 0.524 nan 8.380 nan 0.000 0.433 394 A N 0.567 123.400 122.820 0.021 0.000 1.929 394 A HA -0.028 4.282 4.320 -0.017 0.000 0.216 394 A C 2.494 180.088 177.584 0.016 0.000 1.176 394 A CA 0.898 52.945 52.037 0.016 0.000 0.628 394 A CB -0.421 18.584 19.000 0.008 0.000 0.816 394 A HN 0.089 nan 8.150 nan 0.000 0.444 395 V N -0.281 119.645 119.914 0.020 0.000 2.323 395 V HA -0.154 3.955 4.120 -0.017 0.000 0.244 395 V C 2.368 178.479 176.094 0.028 0.000 1.041 395 V CA 1.407 63.720 62.300 0.022 0.000 1.025 395 V CB -0.686 31.151 31.823 0.023 0.000 0.656 395 V HN 0.449 nan 8.190 nan 0.000 0.451 396 L N 0.252 121.500 121.223 0.040 0.000 2.261 396 L HA -0.171 4.159 4.340 -0.017 0.000 0.216 396 L C 2.092 178.988 176.870 0.043 0.000 1.114 396 L CA 1.714 56.588 54.840 0.057 0.000 0.777 396 L CB -1.350 40.760 42.059 0.085 0.000 0.910 396 L HN 0.383 nan 8.230 nan 0.000 0.440 397 D N -0.572 119.846 120.400 0.031 0.000 2.144 397 D HA -0.019 4.611 4.640 -0.017 0.000 0.200 397 D C 1.741 178.042 176.300 0.002 0.000 0.978 397 D CA 1.452 55.461 54.000 0.016 0.000 0.833 397 D CB 0.243 41.051 40.800 0.013 0.000 0.961 397 D HN 0.418 nan 8.370 nan 0.000 0.470 398 G N -0.413 108.390 108.800 0.005 0.000 2.234 398 G HA2 -0.026 3.924 3.960 -0.017 0.000 0.153 398 G HA3 -0.026 3.924 3.960 -0.017 0.000 0.153 398 G C 0.330 175.230 174.900 0.000 0.000 1.013 398 G CA 0.100 45.201 45.100 0.001 0.000 0.712 398 G HN 0.521 nan 8.290 nan 0.000 0.491 399 A N 0.402 123.222 122.820 0.000 0.000 2.511 399 A HA 0.501 4.811 4.320 -0.017 0.000 0.242 399 A C 1.170 178.753 177.584 -0.002 0.000 1.069 399 A CA 0.948 52.983 52.037 -0.003 0.000 0.763 399 A CB 0.272 19.269 19.000 -0.005 0.000 1.001 399 A HN 0.241 nan 8.150 nan 0.000 0.498 400 D N 0.505 120.903 120.400 -0.004 0.000 2.137 400 D HA 0.006 4.635 4.640 -0.017 0.000 0.202 400 D C 0.144 176.444 176.300 0.001 0.000 0.970 400 D CA 1.276 55.273 54.000 -0.005 0.000 0.837 400 D CB 0.169 40.967 40.800 -0.004 0.000 0.981 400 D HN 0.579 nan 8.370 nan 0.000 0.475 401 C N 0.748 120.050 119.300 0.002 0.000 2.707 401 C HA 0.654 5.104 4.460 -0.017 0.000 0.313 401 C C 0.061 175.049 174.990 -0.003 0.000 1.209 401 C CA -1.049 57.975 59.018 0.009 0.000 1.635 401 C CB 1.830 29.585 27.740 0.025 0.000 2.206 401 C HN 0.167 nan 8.230 nan 0.000 0.485 402 I N -0.201 120.372 120.570 0.005 0.000 2.846 402 I HA 0.793 4.952 4.170 -0.017 0.000 0.307 402 I C -0.812 175.309 176.117 0.006 0.000 1.053 402 I CA -0.856 60.443 61.300 -0.001 0.000 1.050 402 I CB 1.739 39.744 38.000 0.008 0.000 1.239 402 I HN 0.642 nan 8.210 nan 0.000 0.439 403 M N 3.720 123.319 119.600 -0.001 0.000 2.662 403 M HA 0.668 5.137 4.480 -0.017 0.000 0.310 403 M C -1.858 174.457 176.300 0.025 0.000 1.204 403 M CA -0.760 54.546 55.300 0.010 0.000 0.891 403 M CB 2.774 35.360 32.600 -0.023 0.000 1.732 403 M HN 0.592 nan 8.290 nan 0.000 0.467 404 L N 0.917 122.167 121.223 0.044 0.000 2.408 404 L HA 0.556 4.886 4.340 -0.017 0.000 0.268 404 L C -0.540 176.368 176.870 0.063 0.000 0.986 404 L CA -0.223 54.648 54.840 0.051 0.000 0.820 404 L CB 2.378 44.471 42.059 0.057 0.000 1.303 404 L HN 0.784 nan 8.230 nan 0.000 0.411 405 S N 0.458 116.194 115.700 0.061 0.000 3.385 405 S HA 0.207 4.667 4.470 -0.017 0.000 0.176 405 S C 1.471 176.112 174.600 0.069 0.000 0.851 405 S CA 0.385 58.628 58.200 0.072 0.000 1.039 405 S CB -0.195 63.045 63.200 0.066 0.000 1.241 405 S HN 0.862 nan 8.310 nan 0.000 0.859 406 G N 1.578 110.415 108.800 0.061 0.000 2.556 406 G HA2 -0.290 3.660 3.960 -0.017 0.000 0.220 406 G HA3 -0.290 3.660 3.960 -0.017 0.000 0.220 406 G C 1.007 175.943 174.900 0.059 0.000 1.156 406 G CA 1.805 46.937 45.100 0.053 0.000 0.766 406 G HN 0.574 nan 8.290 nan 0.000 0.583 407 E N -0.112 120.126 120.200 0.064 0.000 2.147 407 E HA -0.136 4.204 4.350 -0.017 0.000 0.199 407 E C 2.632 179.279 176.600 0.078 0.000 1.005 407 E CA 1.930 58.375 56.400 0.075 0.000 0.810 407 E CB -0.320 29.423 29.700 0.071 0.000 0.736 407 E HN 0.649 nan 8.360 nan 0.000 0.460 408 T N -3.721 110.876 114.554 0.070 0.000 3.044 408 T HA 0.531 4.871 4.350 -0.017 0.000 0.260 408 T C 1.552 176.289 174.700 0.062 0.000 1.019 408 T CA 0.124 62.264 62.100 0.067 0.000 0.921 408 T CB 0.683 69.592 68.868 0.067 0.000 1.053 408 T HN 0.155 nan 8.240 nan 0.000 0.533 409 A N 2.479 125.337 122.820 0.063 0.000 1.924 409 A HA 0.336 4.646 4.320 -0.017 0.000 0.211 409 A C 2.076 179.685 177.584 0.042 0.000 1.198 409 A CA 0.445 52.521 52.037 0.065 0.000 0.657 409 A CB 0.052 19.099 19.000 0.079 0.000 0.852 409 A HN 0.462 nan 8.150 nan 0.000 0.454 410 K N -0.803 119.614 120.400 0.029 0.000 2.436 410 K HA 0.249 4.559 4.320 -0.017 0.000 0.198 410 K C 1.096 177.699 176.600 0.005 0.000 1.174 410 K CA 0.355 56.648 56.287 0.010 0.000 0.951 410 K CB 0.357 32.856 32.500 -0.002 0.000 1.040 410 K HN 0.315 nan 8.250 nan 0.000 0.536 411 G N 1.135 109.949 108.800 0.024 0.000 2.651 411 G HA2 -0.021 3.928 3.960 -0.017 0.000 0.260 411 G HA3 -0.021 3.928 3.960 -0.017 0.000 0.260 411 G C 0.144 175.023 174.900 -0.034 0.000 1.216 411 G CA -0.455 44.662 45.100 0.029 0.000 0.913 411 G HN 0.061 nan 8.290 nan 0.000 0.535 412 N N -0.835 117.801 118.700 -0.106 0.000 2.461 412 N HA 0.059 4.788 4.740 -0.017 0.000 0.188 412 N C -0.306 174.741 175.510 -0.771 0.000 1.134 412 N CA 0.437 53.230 53.050 -0.428 0.000 0.878 412 N CB 0.122 38.257 38.487 -0.587 0.000 0.972 412 N HN 0.407 nan 8.380 nan 0.000 0.456 413 F N -0.385 119.576 119.950 0.018 0.000 2.556 413 F HA 0.306 4.822 4.527 -0.018 0.000 0.384 413 F C -1.654 174.159 175.800 0.022 0.000 1.493 413 F CA -1.388 56.623 58.000 0.019 0.000 1.119 413 F CB 1.490 40.502 39.000 0.018 0.000 1.280 413 F HN -0.134 nan 8.300 nan 0.000 0.525 414 P HA -0.141 nan 4.420 nan 0.000 0.215 414 P C 1.802 179.159 177.300 0.095 0.000 1.157 414 P CA 1.342 64.498 63.100 0.093 0.000 0.863 414 P CB 0.473 32.205 31.700 0.053 0.000 0.787 415 V N 0.611 120.577 119.914 0.087 0.000 2.343 415 V HA -0.205 3.905 4.120 -0.017 0.000 0.247 415 V C 2.512 178.660 176.094 0.091 0.000 1.051 415 V CA 2.090 64.435 62.300 0.075 0.000 1.036 415 V CB -1.503 30.359 31.823 0.064 0.000 0.654 415 V HN 0.066 nan 8.190 nan 0.000 0.451 416 E N 0.587 120.868 120.200 0.135 0.000 2.153 416 E HA -0.131 4.208 4.350 -0.017 0.000 0.194 416 E C 2.210 178.865 176.600 0.091 0.000 0.988 416 E CA 1.330 57.803 56.400 0.121 0.000 0.811 416 E CB -0.532 29.263 29.700 0.159 0.000 0.746 416 E HN 0.602 nan 8.360 nan 0.000 0.466 417 A N 0.408 123.292 122.820 0.107 0.000 1.873 417 A HA -0.145 4.165 4.320 -0.017 0.000 0.215 417 A C 2.457 180.084 177.584 0.071 0.000 1.186 417 A CA 1.291 53.377 52.037 0.081 0.000 0.616 417 A CB -0.735 18.319 19.000 0.091 0.000 0.823 417 A HN 0.152 nan 8.150 nan 0.000 0.442 418 V N 0.302 120.259 119.914 0.072 0.000 2.287 418 V HA -0.315 3.795 4.120 -0.017 0.000 0.248 418 V C 2.476 178.621 176.094 0.084 0.000 1.053 418 V CA 2.471 64.811 62.300 0.067 0.000 1.027 418 V CB -0.738 31.114 31.823 0.049 0.000 0.646 418 V HN 0.567 nan 8.190 nan 0.000 0.447 419 K N -0.761 119.683 120.400 0.074 0.000 2.044 419 K HA -0.286 4.024 4.320 -0.017 0.000 0.210 419 K C 2.149 178.824 176.600 0.124 0.000 1.049 419 K CA 2.206 58.548 56.287 0.091 0.000 0.927 419 K CB -0.349 32.189 32.500 0.064 0.000 0.713 419 K HN 0.331 nan 8.250 nan 0.000 0.443 420 M N 1.515 121.164 119.600 0.082 0.000 2.065 420 M HA -0.235 4.234 4.480 -0.017 0.000 0.259 420 M C 2.053 178.391 176.300 0.065 0.000 1.069 420 M CA 1.745 57.082 55.300 0.061 0.000 1.110 420 M CB -0.139 32.481 32.600 0.033 0.000 1.328 420 M HN 0.077 nan 8.290 nan 0.000 0.405 421 Q N -1.392 118.449 119.800 0.068 0.000 2.112 421 Q HA -0.301 4.029 4.340 -0.017 0.000 0.206 421 Q C 2.113 178.158 176.000 0.076 0.000 0.987 421 Q CA 2.235 58.074 55.803 0.061 0.000 0.858 421 Q CB -0.634 28.140 28.738 0.060 0.000 0.905 421 Q HN 0.780 nan 8.270 nan 0.000 0.420 422 H N -0.019 119.069 119.070 0.029 0.000 2.353 422 H HA -0.063 4.484 4.556 -0.016 0.000 0.300 422 H C 1.819 177.170 175.328 0.039 0.000 1.090 422 H CA 1.784 57.854 56.048 0.036 0.000 1.327 422 H CB -0.017 29.767 29.762 0.036 0.000 1.383 422 H HN 0.243 nan 8.280 nan 0.000 0.508 423 A N 0.682 123.504 122.820 0.003 0.000 1.897 423 A HA -0.018 4.291 4.320 -0.017 0.000 0.215 423 A C 2.496 180.036 177.584 -0.074 0.000 1.181 423 A CA 1.344 53.350 52.037 -0.052 0.000 0.620 423 A CB -0.652 18.379 19.000 0.052 0.000 0.821 423 A HN 0.507 nan 8.150 nan 0.000 0.443 424 I N 0.026 120.576 120.570 -0.033 0.000 2.142 424 I HA -0.279 3.880 4.170 -0.017 0.000 0.240 424 I C 2.994 179.088 176.117 -0.039 0.000 1.078 424 I CA 1.112 62.397 61.300 -0.025 0.000 1.343 424 I CB -0.565 37.431 38.000 -0.006 0.000 1.046 424 I HN 0.328 nan 8.210 nan 0.000 0.405 425 A N 1.066 123.856 122.820 -0.049 0.000 1.903 425 A HA -0.257 4.053 4.320 -0.017 0.000 0.219 425 A C 2.455 180.007 177.584 -0.052 0.000 1.191 425 A CA 1.829 53.843 52.037 -0.040 0.000 0.638 425 A CB -0.718 18.262 19.000 -0.033 0.000 0.823 425 A HN 0.330 nan 8.150 nan 0.000 0.451 426 R N -0.649 119.774 120.500 -0.129 0.000 2.091 426 R HA -0.130 4.200 4.340 -0.017 0.000 0.238 426 R C 2.096 178.380 176.300 -0.026 0.000 1.136 426 R CA 1.467 57.511 56.100 -0.094 0.000 0.959 426 R CB -0.356 29.840 30.300 -0.173 0.000 0.856 426 R HN 0.639 nan 8.270 nan 0.000 0.437 427 E N 0.513 120.696 120.200 -0.027 0.000 2.047 427 E HA -0.121 4.219 4.350 -0.017 0.000 0.191 427 E C 2.063 178.674 176.600 0.019 0.000 0.987 427 E CA 1.120 57.521 56.400 0.000 0.000 0.799 427 E CB -0.251 29.446 29.700 -0.006 0.000 0.752 427 E HN 0.284 nan 8.360 nan 0.000 0.449 428 A N 1.650 124.478 122.820 0.015 0.000 1.948 428 A HA -0.253 4.057 4.320 -0.017 0.000 0.220 428 A C 2.022 179.638 177.584 0.054 0.000 1.177 428 A CA 1.838 53.894 52.037 0.033 0.000 0.636 428 A CB -0.542 18.474 19.000 0.026 0.000 0.815 428 A HN 0.222 nan 8.150 nan 0.000 0.449 429 E N -0.564 119.668 120.200 0.054 0.000 2.150 429 E HA 0.004 4.344 4.350 -0.017 0.000 0.193 429 E C 2.072 178.751 176.600 0.133 0.000 0.985 429 E CA 0.748 57.201 56.400 0.088 0.000 0.814 429 E CB -0.217 29.537 29.700 0.091 0.000 0.752 429 E HN 0.627 nan 8.360 nan 0.000 0.466 430 A N 0.662 123.549 122.820 0.113 0.000 2.168 430 A HA 0.099 4.408 4.320 -0.017 0.000 0.215 430 A C 2.054 179.730 177.584 0.154 0.000 1.152 430 A CA 1.155 53.276 52.037 0.140 0.000 0.716 430 A CB -0.114 18.942 19.000 0.093 0.000 0.794 430 A HN 0.247 nan 8.150 nan 0.000 0.465 431 A N -0.813 122.086 122.820 0.131 0.000 2.303 431 A HA 0.467 4.777 4.320 -0.017 0.000 0.217 431 A C 0.766 178.522 177.584 0.288 0.000 1.205 431 A CA -0.045 52.087 52.037 0.158 0.000 0.875 431 A CB -0.173 18.879 19.000 0.087 0.000 0.910 431 A HN 0.186 nan 8.150 nan 0.000 0.501 432 V N 0.283 120.281 119.914 0.141 0.000 2.788 432 V HA -0.120 3.990 4.120 -0.017 0.000 0.307 432 V C 0.483 176.567 176.094 -0.017 0.000 1.069 432 V CA 0.547 62.834 62.300 -0.022 0.000 1.173 432 V CB 0.051 31.669 31.823 -0.341 0.000 0.925 432 V HN 0.494 nan 8.190 nan 0.000 0.492 433 Y N 5.314 125.445 120.300 -0.282 0.000 2.812 433 Y HA 0.285 4.824 4.550 -0.020 0.000 0.354 433 Y C 1.578 177.364 175.900 -0.190 0.000 1.276 433 Y CA -0.941 56.922 58.100 -0.396 0.000 1.639 433 Y CB -0.933 37.053 38.460 -0.789 0.000 1.741 433 Y HN 0.780 nan 8.280 nan 0.000 0.479 434 H N 1.010 120.092 119.070 0.020 0.000 2.297 434 H HA -0.324 4.222 4.556 -0.015 0.000 0.289 434 H C 2.260 177.448 175.328 -0.233 0.000 1.105 434 H CA 2.182 58.221 56.048 -0.016 0.000 1.219 434 H CB -0.007 29.851 29.762 0.159 0.000 1.351 434 H HN 0.503 nan 8.280 nan 0.000 0.481 435 R N 0.748 121.085 120.500 -0.271 0.000 2.335 435 R HA -0.331 3.999 4.340 -0.017 0.000 0.219 435 R C 2.459 178.458 176.300 -0.502 0.000 1.088 435 R CA 2.589 58.405 56.100 -0.473 0.000 0.828 435 R CB -0.558 29.363 30.300 -0.632 0.000 0.902 435 R HN 0.429 nan 8.270 nan 0.000 0.409 436 Q N -0.386 118.900 119.800 -0.855 0.000 2.133 436 Q HA -0.235 4.095 4.340 -0.017 0.000 0.208 436 Q C 2.209 178.059 176.000 -0.249 0.000 0.991 436 Q CA 2.102 57.607 55.803 -0.497 0.000 0.867 436 Q CB -0.174 28.326 28.738 -0.397 0.000 0.911 436 Q HN 0.394 nan 8.270 nan 0.000 0.417 437 L N -0.094 121.013 121.223 -0.193 0.000 1.961 437 L HA -0.177 4.153 4.340 -0.017 0.000 0.210 437 L C 2.093 179.021 176.870 0.095 0.000 1.072 437 L CA 1.865 56.684 54.840 -0.036 0.000 0.749 437 L CB -1.187 40.868 42.059 -0.006 0.000 0.889 437 L HN 0.326 nan 8.230 nan 0.000 0.432 438 F N 0.800 120.710 119.950 -0.067 0.000 2.095 438 F HA -0.218 4.292 4.527 -0.028 0.000 0.298 438 F C 2.481 178.246 175.800 -0.058 0.000 1.104 438 F CA 1.982 59.972 58.000 -0.017 0.000 1.232 438 F CB -0.701 38.239 39.000 -0.100 0.000 0.987 438 F HN 0.310 nan 8.300 nan 0.000 0.475 439 E N 0.039 120.101 120.200 -0.231 0.000 2.033 439 E HA -0.256 4.083 4.350 -0.017 0.000 0.199 439 E C 2.200 178.699 176.600 -0.168 0.000 1.011 439 E CA 1.781 57.996 56.400 -0.309 0.000 0.815 439 E CB -0.293 29.257 29.700 -0.250 0.000 0.755 439 E HN 0.533 nan 8.360 nan 0.000 0.451 440 E N 0.382 120.523 120.200 -0.098 0.000 2.070 440 E HA -0.228 4.112 4.350 -0.017 0.000 0.197 440 E C 2.349 178.949 176.600 0.001 0.000 1.004 440 E CA 1.031 57.398 56.400 -0.055 0.000 0.805 440 E CB -0.211 29.454 29.700 -0.058 0.000 0.744 440 E HN 0.247 nan 8.360 nan 0.000 0.451 441 L N 0.492 121.762 121.223 0.079 0.000 1.976 441 L HA -0.200 4.130 4.340 -0.017 0.000 0.209 441 L C 2.714 179.702 176.870 0.197 0.000 1.071 441 L CA 1.249 56.194 54.840 0.175 0.000 0.746 441 L CB -0.510 41.733 42.059 0.306 0.000 0.890 441 L HN 0.048 nan 8.230 nan 0.000 0.432 442 R N -0.215 120.366 120.500 0.135 0.000 2.168 442 R HA -0.288 4.042 4.340 -0.017 0.000 0.242 442 R C 2.453 178.741 176.300 -0.020 0.000 1.123 442 R CA 2.237 58.320 56.100 -0.028 0.000 0.928 442 R CB -0.579 29.509 30.300 -0.353 0.000 0.873 442 R HN 0.289 nan 8.270 nan 0.000 0.434 443 R N -0.118 120.343 120.500 -0.065 0.000 2.094 443 R HA -0.184 4.146 4.340 -0.017 0.000 0.239 443 R C 2.313 178.606 176.300 -0.012 0.000 1.137 443 R CA 1.901 57.969 56.100 -0.053 0.000 0.943 443 R CB -0.366 29.893 30.300 -0.068 0.000 0.850 443 R HN 0.327 nan 8.270 nan 0.000 0.433 444 A N 0.727 123.551 122.820 0.007 0.000 1.902 444 A HA 0.074 4.384 4.320 -0.017 0.000 0.217 444 A C 1.118 178.726 177.584 0.041 0.000 1.181 444 A CA 1.102 53.150 52.037 0.019 0.000 0.623 444 A CB -0.632 18.379 19.000 0.018 0.000 0.818 444 A HN 0.490 nan 8.150 nan 0.000 0.443 445 A N 1.373 124.242 122.820 0.082 0.000 2.520 445 A HA 0.466 4.776 4.320 -0.017 0.000 0.245 445 A C -1.759 175.871 177.584 0.078 0.000 1.072 445 A CA -0.863 51.240 52.037 0.110 0.000 0.761 445 A CB -0.391 18.752 19.000 0.239 0.000 1.004 445 A HN 0.417 nan 8.150 nan 0.000 0.499 446 P HA 0.228 nan 4.420 nan 0.000 0.274 446 P C -0.028 177.302 177.300 0.051 0.000 1.246 446 P CA -0.374 62.752 63.100 0.043 0.000 0.795 446 P CB 0.445 32.167 31.700 0.036 0.000 1.006 447 L N 0.256 121.500 121.223 0.034 0.000 2.503 447 L HA 0.126 4.455 4.340 -0.017 0.000 0.287 447 L C 1.211 178.108 176.870 0.045 0.000 1.252 447 L CA 0.897 55.757 54.840 0.033 0.000 0.835 447 L CB -0.243 41.828 42.059 0.020 0.000 1.099 447 L HN 0.539 nan 8.230 nan 0.000 0.516 448 S N 0.118 115.847 115.700 0.048 0.000 2.638 448 S HA 0.561 5.021 4.470 -0.017 0.000 0.274 448 S C -0.130 174.497 174.600 0.046 0.000 1.157 448 S CA -0.768 57.464 58.200 0.054 0.000 0.826 448 S CB 2.079 65.326 63.200 0.077 0.000 1.139 448 S HN 0.642 nan 8.310 nan 0.000 0.474 449 R N 0.546 121.074 120.500 0.047 0.000 2.531 449 R HA 0.311 4.640 4.340 -0.017 0.000 0.316 449 R C -0.878 175.453 176.300 0.052 0.000 0.955 449 R CA -0.029 56.096 56.100 0.042 0.000 1.120 449 R CB 0.325 30.646 30.300 0.035 0.000 1.361 449 R HN 0.651 nan 8.270 nan 0.000 0.534 450 D N 0.285 120.723 120.400 0.063 0.000 2.339 450 D HA 0.125 4.754 4.640 -0.017 0.000 0.241 450 D C -1.695 174.654 176.300 0.081 0.000 1.183 450 D CA -2.353 51.691 54.000 0.073 0.000 0.859 450 D CB 1.674 42.522 40.800 0.081 0.000 1.067 450 D HN -0.109 nan 8.370 nan 0.000 0.484 451 P HA -0.190 nan 4.420 nan 0.000 0.218 451 P C 1.053 178.413 177.300 0.101 0.000 1.150 451 P CA 1.487 64.646 63.100 0.099 0.000 0.841 451 P CB 0.161 31.943 31.700 0.136 0.000 0.784 452 T N -0.836 113.778 114.554 0.101 0.000 2.708 452 T HA -0.146 4.194 4.350 -0.017 0.000 0.266 452 T C 1.634 176.376 174.700 0.070 0.000 1.037 452 T CA 1.161 63.312 62.100 0.084 0.000 1.146 452 T CB -0.657 68.254 68.868 0.073 0.000 0.865 452 T HN 0.301 nan 8.240 nan 0.000 0.435 453 E N 0.627 120.876 120.200 0.080 0.000 2.077 453 E HA -0.103 4.236 4.350 -0.017 0.000 0.193 453 E C 2.470 179.135 176.600 0.109 0.000 0.989 453 E CA 0.997 57.469 56.400 0.120 0.000 0.800 453 E CB -0.341 29.444 29.700 0.141 0.000 0.746 453 E HN 0.287 nan 8.360 nan 0.000 0.452 454 V N 1.350 121.311 119.914 0.078 0.000 2.287 454 V HA -0.285 3.824 4.120 -0.017 0.000 0.248 454 V C 2.397 178.516 176.094 0.042 0.000 1.053 454 V CA 2.319 64.649 62.300 0.051 0.000 1.027 454 V CB -0.995 30.857 31.823 0.048 0.000 0.646 454 V HN 0.322 nan 8.190 nan 0.000 0.447 455 T N 0.267 114.854 114.554 0.056 0.000 2.788 455 T HA -0.121 4.218 4.350 -0.017 0.000 0.268 455 T C 2.047 176.771 174.700 0.041 0.000 1.044 455 T CA 1.508 63.638 62.100 0.051 0.000 1.139 455 T CB -0.434 68.474 68.868 0.068 0.000 0.867 455 T HN 0.581 nan 8.240 nan 0.000 0.454 456 A N 1.384 124.239 122.820 0.058 0.000 1.845 456 A HA 0.017 4.327 4.320 -0.017 0.000 0.215 456 A C 2.314 179.924 177.584 0.043 0.000 1.195 456 A CA 1.338 53.419 52.037 0.072 0.000 0.616 456 A CB -0.944 18.136 19.000 0.132 0.000 0.832 456 A HN 0.491 nan 8.150 nan 0.000 0.443 457 I N -0.318 120.241 120.570 -0.019 0.000 2.208 457 I HA -0.187 3.972 4.170 -0.017 0.000 0.245 457 I C 2.359 178.449 176.117 -0.045 0.000 1.097 457 I CA 1.578 62.749 61.300 -0.215 0.000 1.363 457 I CB -0.423 37.309 38.000 -0.446 0.000 1.051 457 I HN 0.340 nan 8.210 nan 0.000 0.413 458 G N 0.190 108.981 108.800 -0.014 0.000 2.476 458 G HA2 -0.353 3.597 3.960 -0.017 0.000 0.218 458 G HA3 -0.353 3.597 3.960 -0.017 0.000 0.218 458 G C 1.723 176.632 174.900 0.015 0.000 1.164 458 G CA 0.875 45.983 45.100 0.013 0.000 0.768 458 G HN 0.588 nan 8.290 nan 0.000 0.560 459 A N -0.060 122.760 122.820 0.000 0.000 1.902 459 A HA 0.098 4.407 4.320 -0.017 0.000 0.217 459 A C 2.637 180.187 177.584 -0.057 0.000 1.181 459 A CA 1.878 53.902 52.037 -0.021 0.000 0.623 459 A CB -0.652 18.335 19.000 -0.021 0.000 0.818 459 A HN 0.281 nan 8.150 nan 0.000 0.443 460 V N 0.144 120.011 119.914 -0.078 0.000 2.255 460 V HA -0.298 3.811 4.120 -0.017 0.000 0.247 460 V C 2.595 178.643 176.094 -0.076 0.000 1.051 460 V CA 2.556 64.744 62.300 -0.187 0.000 1.018 460 V CB -0.867 30.784 31.823 -0.287 0.000 0.641 460 V HN 0.741 nan 8.190 nan 0.000 0.445 461 E N 0.841 121.120 120.200 0.132 0.000 2.065 461 E HA -0.278 4.062 4.350 -0.017 0.000 0.201 461 E C 2.102 178.802 176.600 0.166 0.000 1.016 461 E CA 2.163 58.740 56.400 0.295 0.000 0.818 461 E CB -0.634 29.207 29.700 0.235 0.000 0.749 461 E HN 0.523 nan 8.360 nan 0.000 0.453 462 A N 0.643 123.502 122.820 0.065 0.000 1.933 462 A HA -0.057 4.252 4.320 -0.017 0.000 0.218 462 A C 2.459 180.043 177.584 -0.000 0.000 1.175 462 A CA 2.267 54.325 52.037 0.033 0.000 0.628 462 A CB -1.127 17.878 19.000 0.008 0.000 0.814 462 A HN 0.431 nan 8.150 nan 0.000 0.444 463 A N -0.741 122.034 122.820 -0.077 0.000 1.873 463 A HA -0.135 4.175 4.320 -0.017 0.000 0.218 463 A C 2.014 179.480 177.584 -0.197 0.000 1.193 463 A CA 1.710 53.631 52.037 -0.193 0.000 0.629 463 A CB -0.965 17.828 19.000 -0.346 0.000 0.826 463 A HN 0.516 nan 8.150 nan 0.000 0.447 464 F N -0.092 119.830 119.950 -0.046 0.000 2.126 464 F HA -0.197 4.317 4.527 -0.023 0.000 0.299 464 F C 2.324 178.127 175.800 0.005 0.000 1.096 464 F CA 1.771 59.761 58.000 -0.016 0.000 1.255 464 F CB -0.103 38.921 39.000 0.039 0.000 0.997 464 F HN 0.152 nan 8.300 nan 0.000 0.479 465 K N 0.759 121.274 120.400 0.191 0.000 2.209 465 K HA -0.164 4.146 4.320 -0.017 0.000 0.204 465 K C 1.386 178.032 176.600 0.077 0.000 1.048 465 K CA 1.664 58.024 56.287 0.123 0.000 0.940 465 K CB -0.558 31.994 32.500 0.086 0.000 0.729 465 K HN 0.441 nan 8.250 nan 0.000 0.451 466 C N -3.760 115.569 119.300 0.048 0.000 3.386 466 C HA 0.459 4.909 4.460 -0.017 0.000 0.279 466 C C 0.515 175.509 174.990 0.006 0.000 1.508 466 C CA -0.713 58.318 59.018 0.022 0.000 1.801 466 C CB -1.614 26.130 27.740 0.007 0.000 2.798 466 C HN 0.384 nan 8.230 nan 0.000 0.605 467 C N 2.354 121.659 119.300 0.007 0.000 4.350 467 C HA 0.035 4.485 4.460 -0.017 0.000 0.302 467 C C 1.429 176.383 174.990 -0.059 0.000 1.390 467 C CA 0.401 59.407 59.018 -0.020 0.000 2.016 467 C CB -3.014 24.731 27.740 0.009 0.000 1.271 467 C HN 1.287 nan 8.230 nan 0.000 0.760 468 A N 0.234 123.000 122.820 -0.090 0.000 2.603 468 A HA 0.362 4.672 4.320 -0.017 0.000 0.235 468 A C 1.398 178.918 177.584 -0.107 0.000 1.035 468 A CA 1.178 53.156 52.037 -0.098 0.000 0.755 468 A CB 0.229 19.152 19.000 -0.129 0.000 0.954 468 A HN 1.940 nan 8.150 nan 0.000 0.511 469 A N 2.172 124.945 122.820 -0.077 0.000 2.014 469 A HA 0.449 4.759 4.320 -0.017 0.000 0.218 469 A C 1.190 178.710 177.584 -0.107 0.000 1.163 469 A CA 1.965 53.959 52.037 -0.071 0.000 0.652 469 A CB -0.396 18.582 19.000 -0.037 0.000 0.808 469 A HN 2.601 nan 8.150 nan 0.000 0.449 470 A N -1.872 120.880 122.820 -0.114 0.000 2.522 470 A HA 0.600 4.910 4.320 -0.017 0.000 0.291 470 A C -1.471 176.046 177.584 -0.111 0.000 1.039 470 A CA -0.555 51.400 52.037 -0.136 0.000 0.643 470 A CB 0.198 19.115 19.000 -0.139 0.000 1.310 470 A HN 0.282 nan 8.150 nan 0.000 0.436 471 I N 0.830 121.336 120.570 -0.107 0.000 2.436 471 I HA 0.449 4.609 4.170 -0.017 0.000 0.289 471 I C -0.896 175.189 176.117 -0.054 0.000 1.010 471 I CA -0.294 60.958 61.300 -0.081 0.000 1.098 471 I CB 1.789 39.735 38.000 -0.091 0.000 1.266 471 I HN 0.478 nan 8.210 nan 0.000 0.434 472 I N 7.349 127.897 120.570 -0.037 0.000 2.388 472 I HA 0.233 4.393 4.170 -0.017 0.000 0.281 472 I C -0.232 175.879 176.117 -0.010 0.000 1.046 472 I CA -0.734 60.555 61.300 -0.018 0.000 1.187 472 I CB 0.982 38.972 38.000 -0.017 0.000 1.351 472 I HN 0.249 nan 8.210 nan 0.000 0.472 473 V N 5.024 124.937 119.914 -0.002 0.000 2.607 473 V HA 0.367 4.477 4.120 -0.017 0.000 0.289 473 V C -0.050 176.052 176.094 0.015 0.000 1.053 473 V CA -0.854 61.449 62.300 0.006 0.000 0.996 473 V CB 1.414 33.241 31.823 0.006 0.000 0.995 473 V HN 0.328 nan 8.190 nan 0.000 0.476 474 L N 3.792 125.023 121.223 0.014 0.000 2.260 474 L HA 0.628 4.957 4.340 -0.017 0.000 0.289 474 L C 0.358 177.253 176.870 0.042 0.000 1.057 474 L CA 0.774 55.624 54.840 0.017 0.000 0.811 474 L CB 1.127 43.182 42.059 -0.006 0.000 1.184 474 L HN 1.008 nan 8.230 nan 0.000 0.429 475 T N 0.892 115.475 114.554 0.048 0.000 2.886 475 T HA 0.393 4.733 4.350 -0.017 0.000 0.292 475 T C 0.841 175.578 174.700 0.063 0.000 1.012 475 T CA -0.314 61.820 62.100 0.056 0.000 0.982 475 T CB 1.199 70.094 68.868 0.046 0.000 1.018 475 T HN 0.635 nan 8.240 nan 0.000 0.451 476 T N 2.143 116.735 114.554 0.064 0.000 2.976 476 T HA 0.060 4.400 4.350 -0.017 0.000 0.257 476 T C 1.705 176.434 174.700 0.048 0.000 1.051 476 T CA 1.411 63.546 62.100 0.058 0.000 1.141 476 T CB -0.051 68.848 68.868 0.052 0.000 0.881 476 T HN 0.833 nan 8.240 nan 0.000 0.461 477 T N -2.000 112.585 114.554 0.051 0.000 3.091 477 T HA 0.515 4.855 4.350 -0.017 0.000 0.277 477 T C 1.636 176.372 174.700 0.060 0.000 0.996 477 T CA 0.693 62.820 62.100 0.044 0.000 0.897 477 T CB 0.419 69.302 68.868 0.025 0.000 1.109 477 T HN 0.420 nan 8.240 nan 0.000 0.534 478 G N 1.544 110.381 108.800 0.063 0.000 2.253 478 G HA2 -0.409 3.541 3.960 -0.017 0.000 0.251 478 G HA3 -0.409 3.541 3.960 -0.017 0.000 0.251 478 G C 0.671 175.614 174.900 0.071 0.000 0.998 478 G CA 0.854 45.983 45.100 0.050 0.000 0.621 478 G HN 0.652 nan 8.290 nan 0.000 0.524 479 H N 1.488 120.553 119.070 -0.008 0.000 2.390 479 H HA -0.014 4.531 4.556 -0.018 0.000 0.298 479 H C 2.734 178.060 175.328 -0.003 0.000 1.106 479 H CA 2.687 58.728 56.048 -0.010 0.000 1.297 479 H CB -0.185 29.567 29.762 -0.016 0.000 1.375 479 H HN 0.433 nan 8.280 nan 0.000 0.509 480 S N -0.433 115.245 115.700 -0.037 0.000 2.383 480 S HA -0.084 4.376 4.470 -0.017 0.000 0.227 480 S C 2.421 176.975 174.600 -0.077 0.000 1.026 480 S CA 0.736 58.889 58.200 -0.078 0.000 0.981 480 S CB -0.445 62.756 63.200 0.003 0.000 0.818 480 S HN 0.663 nan 8.310 nan 0.000 0.472 481 A N 1.370 124.161 122.820 -0.047 0.000 1.902 481 A HA -0.203 4.106 4.320 -0.017 0.000 0.217 481 A C 2.102 179.640 177.584 -0.077 0.000 1.181 481 A CA 1.787 53.794 52.037 -0.050 0.000 0.623 481 A CB -0.735 18.240 19.000 -0.041 0.000 0.818 481 A HN 0.559 nan 8.150 nan 0.000 0.443 482 Q N -0.290 119.453 119.800 -0.094 0.000 2.050 482 Q HA -0.147 4.183 4.340 -0.017 0.000 0.202 482 Q C 2.004 177.920 176.000 -0.140 0.000 0.980 482 Q CA 1.626 57.367 55.803 -0.104 0.000 0.840 482 Q CB -0.288 28.403 28.738 -0.079 0.000 0.898 482 Q HN 0.670 nan 8.270 nan 0.000 0.424 483 L N 0.335 121.440 121.223 -0.197 0.000 2.013 483 L HA -0.267 4.062 4.340 -0.017 0.000 0.212 483 L C 2.520 179.357 176.870 -0.055 0.000 1.073 483 L CA 1.195 55.939 54.840 -0.159 0.000 0.753 483 L CB -0.599 41.359 42.059 -0.169 0.000 0.890 483 L HN 0.365 nan 8.230 nan 0.000 0.432 484 L N -0.292 120.915 121.223 -0.028 0.000 1.989 484 L HA -0.259 4.070 4.340 -0.017 0.000 0.211 484 L C 2.920 179.780 176.870 -0.016 0.000 1.071 484 L CA 1.890 56.739 54.840 0.014 0.000 0.749 484 L CB -0.695 41.351 42.059 -0.023 0.000 0.890 484 L HN 0.420 nan 8.230 nan 0.000 0.431 485 S N -0.584 115.076 115.700 -0.066 0.000 2.402 485 S HA -0.222 4.238 4.470 -0.017 0.000 0.229 485 S C 2.097 176.641 174.600 -0.094 0.000 1.021 485 S CA 0.662 58.818 58.200 -0.073 0.000 0.974 485 S CB -0.471 62.679 63.200 -0.084 0.000 0.800 485 S HN 0.282 nan 8.310 nan 0.000 0.484 486 R N 0.194 120.593 120.500 -0.170 0.000 2.190 486 R HA -0.208 4.121 4.340 -0.017 0.000 0.255 486 R C 1.318 177.412 176.300 -0.342 0.000 1.143 486 R CA 2.341 58.252 56.100 -0.315 0.000 0.965 486 R CB -0.555 29.408 30.300 -0.561 0.000 0.889 486 R HN 0.688 nan 8.270 nan 0.000 0.448 487 Y N -0.230 120.071 120.300 0.003 0.000 2.461 487 Y HA 0.184 4.732 4.550 -0.004 0.000 0.277 487 Y C 0.267 176.143 175.900 -0.039 0.000 1.182 487 Y CA -0.452 57.661 58.100 0.021 0.000 1.276 487 Y CB 0.511 38.970 38.460 -0.003 0.000 1.087 487 Y HN -0.064 nan 8.280 nan 0.000 0.519 488 R N -0.975 119.562 120.500 0.061 0.000 3.209 488 R HA -0.140 4.190 4.340 -0.017 0.000 0.252 488 R C -2.962 173.374 176.300 0.061 0.000 0.958 488 R CA 0.031 56.183 56.100 0.086 0.000 0.651 488 R CB -2.284 28.117 30.300 0.168 0.000 1.142 488 R HN 0.290 nan 8.270 nan 0.000 0.441 489 P HA 0.007 nan 4.420 nan 0.000 0.270 489 P C 0.794 177.903 177.300 -0.317 0.000 1.227 489 P CA -0.088 62.800 63.100 -0.354 0.000 0.788 489 P CB 0.511 32.000 31.700 -0.352 0.000 0.926 490 R N 0.969 121.098 120.500 -0.618 0.000 2.189 490 R HA 0.235 4.565 4.340 -0.017 0.000 0.203 490 R C 0.641 176.749 176.300 -0.320 0.000 1.012 490 R CA 0.256 56.059 56.100 -0.495 0.000 1.015 490 R CB -0.269 29.651 30.300 -0.634 0.000 0.938 490 R HN 0.514 nan 8.270 nan 0.000 0.472 491 A N 1.308 123.896 122.820 -0.386 0.000 2.445 491 A HA 0.527 4.837 4.320 -0.017 0.000 0.242 491 A C 0.017 177.490 177.584 -0.185 0.000 1.075 491 A CA 0.042 51.923 52.037 -0.260 0.000 0.777 491 A CB 0.283 19.121 19.000 -0.270 0.000 1.013 491 A HN 0.524 nan 8.150 nan 0.000 0.493 492 A N 1.345 124.062 122.820 -0.171 0.000 2.462 492 A HA 0.465 4.774 4.320 -0.017 0.000 0.243 492 A C 0.032 177.570 177.584 -0.076 0.000 1.076 492 A CA -0.125 51.844 52.037 -0.112 0.000 0.773 492 A CB -0.004 18.690 19.000 -0.510 0.000 1.010 492 A HN 1.118 nan 8.150 nan 0.000 0.493 493 V N 4.626 124.569 119.914 0.049 0.000 2.304 493 V HA 0.178 4.288 4.120 -0.017 0.000 0.269 493 V C -0.024 176.110 176.094 0.067 0.000 1.036 493 V CA 0.063 62.366 62.300 0.005 0.000 0.840 493 V CB 0.309 32.114 31.823 -0.030 0.000 1.036 493 V HN 0.659 nan 8.190 nan 0.000 0.466 494 I N 4.889 125.469 120.570 0.015 0.000 2.308 494 I HA 0.423 4.582 4.170 -0.017 0.000 0.293 494 I C 0.783 176.932 176.117 0.055 0.000 1.078 494 I CA 0.094 61.425 61.300 0.051 0.000 1.292 494 I CB 1.005 39.012 38.000 0.012 0.000 1.423 494 I HN 0.611 nan 8.210 nan 0.000 0.493 495 A N 7.282 130.145 122.820 0.071 0.000 2.252 495 A HA 0.619 4.928 4.320 -0.017 0.000 0.309 495 A C -0.289 177.352 177.584 0.095 0.000 1.285 495 A CA -0.421 51.649 52.037 0.056 0.000 0.900 495 A CB 0.513 19.527 19.000 0.024 0.000 1.157 495 A HN 0.464 nan 8.150 nan 0.000 0.536 496 V N 2.450 122.420 119.914 0.094 0.000 2.427 496 V HA 0.745 4.855 4.120 -0.017 0.000 0.286 496 V C 0.486 176.647 176.094 0.111 0.000 1.034 496 V CA -0.114 62.272 62.300 0.145 0.000 0.893 496 V CB 1.392 33.298 31.823 0.139 0.000 0.982 496 V HN 0.977 nan 8.190 nan 0.000 0.452 497 T N 3.810 118.455 114.554 0.152 0.000 2.932 497 T HA 0.375 4.715 4.350 -0.017 0.000 0.318 497 T C 0.462 175.253 174.700 0.152 0.000 1.265 497 T CA -0.614 61.559 62.100 0.122 0.000 1.036 497 T CB 1.697 70.622 68.868 0.094 0.000 1.209 497 T HN 0.648 nan 8.240 nan 0.000 0.484 498 R N 1.201 121.778 120.500 0.129 0.000 2.276 498 R HA 0.164 4.494 4.340 -0.017 0.000 0.196 498 R C 0.730 177.073 176.300 0.072 0.000 0.961 498 R CA 0.066 56.232 56.100 0.110 0.000 1.024 498 R CB 0.226 30.589 30.300 0.104 0.000 0.940 498 R HN 0.442 nan 8.270 nan 0.000 0.480 499 S N 0.633 116.377 115.700 0.072 0.000 2.411 499 S HA 0.264 4.723 4.470 -0.017 0.000 0.304 499 S C 1.227 175.868 174.600 0.068 0.000 1.098 499 S CA -0.352 57.882 58.200 0.057 0.000 1.068 499 S CB 1.139 64.368 63.200 0.048 0.000 1.032 499 S HN 0.338 nan 8.310 nan 0.000 0.511 500 A N 4.548 127.408 122.820 0.066 0.000 1.927 500 A HA -0.236 4.073 4.320 -0.017 0.000 0.220 500 A C 2.086 179.723 177.584 0.089 0.000 1.185 500 A CA 2.209 54.300 52.037 0.090 0.000 0.639 500 A CB -0.921 18.126 19.000 0.078 0.000 0.820 500 A HN 0.889 nan 8.150 nan 0.000 0.451 501 Q N -0.733 119.105 119.800 0.063 0.000 2.079 501 Q HA -0.040 4.290 4.340 -0.017 0.000 0.200 501 Q C 2.157 178.187 176.000 0.050 0.000 0.974 501 Q CA 1.778 57.613 55.803 0.054 0.000 0.840 501 Q CB -0.418 28.342 28.738 0.036 0.000 0.898 501 Q HN 0.591 nan 8.270 nan 0.000 0.430 502 A N 0.945 123.792 122.820 0.046 0.000 1.865 502 A HA -0.161 4.149 4.320 -0.017 0.000 0.217 502 A C 2.361 179.962 177.584 0.029 0.000 1.191 502 A CA 1.875 53.934 52.037 0.037 0.000 0.623 502 A CB -1.367 17.657 19.000 0.042 0.000 0.826 502 A HN 0.593 nan 8.150 nan 0.000 0.444 503 A N -0.696 122.155 122.820 0.051 0.000 2.084 503 A HA -0.191 4.119 4.320 -0.017 0.000 0.221 503 A C 2.224 179.808 177.584 0.000 0.000 1.161 503 A CA 1.670 53.729 52.037 0.037 0.000 0.653 503 A CB -0.427 18.641 19.000 0.115 0.000 0.802 503 A HN 0.609 nan 8.150 nan 0.000 0.457 504 R N -1.329 119.206 120.500 0.059 0.000 2.075 504 R HA 0.003 4.333 4.340 -0.017 0.000 0.220 504 R C 2.281 178.640 176.300 0.097 0.000 1.118 504 R CA 1.160 57.333 56.100 0.121 0.000 0.986 504 R CB -0.294 30.078 30.300 0.120 0.000 0.884 504 R HN 0.624 nan 8.270 nan 0.000 0.439 505 Q N 0.423 120.251 119.800 0.047 0.000 2.291 505 Q HA -0.055 4.275 4.340 -0.017 0.000 0.205 505 Q C 1.927 177.941 176.000 0.022 0.000 0.970 505 Q CA 0.779 56.607 55.803 0.043 0.000 0.876 505 Q CB 0.163 28.919 28.738 0.029 0.000 0.935 505 Q HN 0.092 nan 8.270 nan 0.000 0.455 506 V N 0.678 120.566 119.914 -0.043 0.000 2.913 506 V HA -0.216 3.893 4.120 -0.017 0.000 0.260 506 V C 1.664 177.679 176.094 -0.131 0.000 1.098 506 V CA 1.313 63.556 62.300 -0.094 0.000 1.121 506 V CB -0.575 31.173 31.823 -0.125 0.000 0.714 506 V HN 0.467 nan 8.190 nan 0.000 0.487 507 H N -1.043 118.012 119.070 -0.025 0.000 2.518 507 H HA -0.070 4.474 4.556 -0.020 0.000 0.289 507 H C 1.920 177.229 175.328 -0.032 0.000 1.051 507 H CA 0.904 56.924 56.048 -0.046 0.000 1.280 507 H CB 0.077 29.829 29.762 -0.017 0.000 1.380 507 H HN 0.274 nan 8.280 nan 0.000 0.566 508 L N -0.082 121.201 121.223 0.100 0.000 2.549 508 L HA -0.054 4.276 4.340 -0.017 0.000 0.229 508 L C 0.437 177.319 176.870 0.021 0.000 1.158 508 L CA 0.496 55.381 54.840 0.074 0.000 0.842 508 L CB -0.364 41.742 42.059 0.077 0.000 0.952 508 L HN 0.151 nan 8.230 nan 0.000 0.452 509 C N 0.239 119.527 119.300 -0.021 0.000 2.293 509 C HA 0.368 4.818 4.460 -0.017 0.000 0.323 509 C C 0.889 175.822 174.990 -0.095 0.000 1.240 509 C CA -1.471 57.514 59.018 -0.055 0.000 1.497 509 C CB 0.776 28.474 27.740 -0.069 0.000 2.171 509 C HN 0.294 nan 8.230 nan 0.000 0.465 510 R N 1.879 122.336 120.500 -0.072 0.000 2.566 510 R HA 0.288 4.617 4.340 -0.017 0.000 0.273 510 R C 1.359 177.575 176.300 -0.141 0.000 0.981 510 R CA 1.943 57.991 56.100 -0.086 0.000 1.091 510 R CB 0.037 30.314 30.300 -0.037 0.000 0.924 510 R HN 1.255 nan 8.270 nan 0.000 0.411 511 G N 2.213 110.874 108.800 -0.231 0.000 2.179 511 G HA2 -0.261 3.688 3.960 -0.017 0.000 0.260 511 G HA3 -0.261 3.688 3.960 -0.017 0.000 0.260 511 G C -0.105 174.528 174.900 -0.446 0.000 0.977 511 G CA 0.181 45.125 45.100 -0.260 0.000 0.641 511 G HN 0.524 nan 8.290 nan 0.000 0.533 512 V N 0.349 119.946 119.914 -0.529 0.000 2.644 512 V HA 0.760 4.870 4.120 -0.017 0.000 0.295 512 V C -0.120 175.526 176.094 -0.746 0.000 1.053 512 V CA -0.365 61.683 62.300 -0.421 0.000 0.987 512 V CB 1.353 33.037 31.823 -0.232 0.000 1.006 512 V HN 0.220 nan 8.190 nan 0.000 0.472 513 F N 4.530 124.421 119.950 -0.098 0.000 2.577 513 F HA 0.508 5.027 4.527 -0.013 0.000 0.344 513 F C -2.485 173.299 175.800 -0.026 0.000 1.145 513 F CA -2.289 55.684 58.000 -0.046 0.000 0.996 513 F CB 1.778 40.740 39.000 -0.064 0.000 1.248 513 F HN 0.314 nan 8.300 nan 0.000 0.447 514 P HA 0.411 nan 4.420 nan 0.000 0.282 514 P C -0.954 176.452 177.300 0.176 0.000 1.249 514 P CA -0.396 62.735 63.100 0.053 0.000 0.806 514 P CB 1.400 33.052 31.700 -0.079 0.000 0.984 515 L N 2.569 123.922 121.223 0.218 0.000 2.406 515 L HA 0.394 4.724 4.340 -0.017 0.000 0.272 515 L C -0.551 176.544 176.870 0.375 0.000 0.980 515 L CA -1.138 53.897 54.840 0.326 0.000 0.831 515 L CB 2.015 44.266 42.059 0.320 0.000 1.253 515 L HN 0.235 nan 8.230 nan 0.000 0.406 516 L N 3.870 125.329 121.223 0.394 0.000 2.290 516 L HA 0.346 4.676 4.340 -0.017 0.000 0.284 516 L C -0.926 176.082 176.870 0.232 0.000 1.078 516 L CA 0.040 55.044 54.840 0.274 0.000 0.815 516 L CB 0.701 42.885 42.059 0.209 0.000 1.162 516 L HN 0.367 nan 8.230 nan 0.000 0.435 517 Y N 5.161 125.446 120.300 -0.025 0.000 2.335 517 Y HA 0.431 4.971 4.550 -0.017 0.000 0.339 517 Y C 0.965 176.723 175.900 -0.238 0.000 0.987 517 Y CA -0.235 57.684 58.100 -0.303 0.000 1.140 517 Y CB 1.034 39.340 38.460 -0.257 0.000 1.173 517 Y HN 0.761 nan 8.280 nan 0.000 0.486 518 R N 1.717 121.702 120.500 -0.857 0.000 2.146 518 R HA 0.074 4.404 4.340 -0.017 0.000 0.206 518 R C -0.034 175.915 176.300 -0.585 0.000 1.049 518 R CA -0.046 55.721 56.100 -0.554 0.000 1.029 518 R CB 0.077 30.140 30.300 -0.395 0.000 0.949 518 R HN 0.582 nan 8.270 nan 0.000 0.471 519 E N 2.802 122.457 120.200 -0.908 0.000 2.492 519 E HA -0.020 4.320 4.350 -0.017 0.000 0.266 519 E C -2.167 174.283 176.600 -0.251 0.000 1.047 519 E CA -0.960 55.133 56.400 -0.511 0.000 0.968 519 E CB -0.244 29.192 29.700 -0.441 0.000 0.960 519 E HN 0.070 nan 8.360 nan 0.000 0.452 520 P HA 0.244 nan 4.420 nan 0.000 0.277 520 P C -2.433 174.885 177.300 0.030 0.000 1.240 520 P CA -1.459 61.621 63.100 -0.034 0.000 0.798 520 P CB -0.367 31.314 31.700 -0.032 0.000 0.979 521 P HA 0.063 nan 4.420 nan 0.000 0.267 521 P C -0.000 177.346 177.300 0.076 0.000 1.200 521 P CA 0.266 63.423 63.100 0.095 0.000 0.772 521 P CB 0.329 32.086 31.700 0.095 0.000 0.855 522 E N 0.966 121.217 120.200 0.084 0.000 2.371 522 E HA 0.167 4.507 4.350 -0.017 0.000 0.257 522 E C 1.161 177.807 176.600 0.077 0.000 1.134 522 E CA -0.271 56.168 56.400 0.065 0.000 0.919 522 E CB 0.591 30.321 29.700 0.050 0.000 1.025 522 E HN 0.398 nan 8.360 nan 0.000 0.438 523 A N 2.401 125.257 122.820 0.060 0.000 1.841 523 A HA -0.081 4.229 4.320 -0.017 0.000 0.214 523 A C 1.242 178.879 177.584 0.088 0.000 1.195 523 A CA 0.832 52.906 52.037 0.061 0.000 0.611 523 A CB -0.510 18.515 19.000 0.042 0.000 0.835 523 A HN 0.590 nan 8.150 nan 0.000 0.443 524 I N -0.692 119.928 120.570 0.083 0.000 2.533 524 I HA -0.043 4.117 4.170 -0.017 0.000 0.284 524 I C 1.107 177.320 176.117 0.161 0.000 1.109 524 I CA -0.459 60.906 61.300 0.108 0.000 1.412 524 I CB 0.709 38.750 38.000 0.069 0.000 1.396 524 I HN 0.653 nan 8.210 nan 0.000 0.543 525 W N 6.348 127.645 121.300 -0.004 0.000 2.151 525 W HA -0.280 4.369 4.660 -0.018 0.000 0.314 525 W C 2.324 178.839 176.519 -0.006 0.000 1.142 525 W CA 2.197 59.536 57.345 -0.010 0.000 1.127 525 W CB -0.781 28.668 29.460 -0.019 0.000 1.180 525 W HN 0.658 nan 8.180 nan 0.000 0.463 526 A N 0.775 123.491 122.820 -0.174 0.000 1.762 526 A HA -0.481 3.829 4.320 -0.017 0.000 0.285 526 A C 1.747 179.168 177.584 -0.271 0.000 2.926 526 A CA 3.524 55.374 52.037 -0.312 0.000 0.873 526 A CB -1.770 17.180 19.000 -0.084 0.000 0.820 526 A HN 0.552 nan 8.150 nan 0.000 0.524 527 D N -0.837 119.489 120.400 -0.122 0.000 2.170 527 D HA -0.189 4.441 4.640 -0.017 0.000 0.193 527 D C 1.548 177.773 176.300 -0.125 0.000 1.004 527 D CA 1.829 55.775 54.000 -0.090 0.000 0.860 527 D CB -0.672 40.113 40.800 -0.026 0.000 0.931 527 D HN 0.758 nan 8.370 nan 0.000 0.448 528 D N -0.316 119.993 120.400 -0.152 0.000 2.117 528 D HA -0.117 4.513 4.640 -0.017 0.000 0.197 528 D C 2.045 178.185 176.300 -0.267 0.000 0.987 528 D CA 0.741 54.655 54.000 -0.144 0.000 0.829 528 D CB 0.110 40.874 40.800 -0.060 0.000 0.961 528 D HN -0.030 nan 8.370 nan 0.000 0.460 529 V N 0.731 120.373 119.914 -0.454 0.000 2.237 529 V HA -0.248 3.862 4.120 -0.017 0.000 0.245 529 V C 1.906 177.835 176.094 -0.276 0.000 1.046 529 V CA 2.148 64.178 62.300 -0.451 0.000 1.007 529 V CB -0.589 30.836 31.823 -0.663 0.000 0.638 529 V HN 0.256 nan 8.190 nan 0.000 0.445 530 D N -0.265 120.001 120.400 -0.223 0.000 2.116 530 D HA -0.172 4.457 4.640 -0.017 0.000 0.193 530 D C 2.365 178.605 176.300 -0.099 0.000 0.998 530 D CA 1.182 55.102 54.000 -0.133 0.000 0.836 530 D CB -0.370 40.372 40.800 -0.097 0.000 0.951 530 D HN 0.338 nan 8.370 nan 0.000 0.449 531 R N 0.575 121.016 120.500 -0.098 0.000 2.096 531 R HA -0.084 4.246 4.340 -0.017 0.000 0.240 531 R C 2.375 178.608 176.300 -0.112 0.000 1.139 531 R CA 0.939 57.010 56.100 -0.049 0.000 0.952 531 R CB -0.412 29.887 30.300 -0.001 0.000 0.854 531 R HN 0.324 nan 8.270 nan 0.000 0.436 532 R N 0.219 120.537 120.500 -0.302 0.000 2.066 532 R HA -0.064 4.265 4.340 -0.017 0.000 0.232 532 R C 2.477 178.717 176.300 -0.100 0.000 1.131 532 R CA 1.278 57.136 56.100 -0.405 0.000 0.955 532 R CB -0.606 29.414 30.300 -0.467 0.000 0.851 532 R HN 0.021 nan 8.270 nan 0.000 0.432 533 V N 1.301 121.157 119.914 -0.096 0.000 2.220 533 V HA -0.303 3.806 4.120 -0.017 0.000 0.246 533 V C 2.287 178.379 176.094 -0.003 0.000 1.049 533 V CA 1.957 64.230 62.300 -0.046 0.000 1.003 533 V CB -0.521 31.264 31.823 -0.063 0.000 0.634 533 V HN 0.250 nan 8.190 nan 0.000 0.444 534 Q N -0.994 118.807 119.800 0.003 0.000 2.173 534 Q HA -0.246 4.083 4.340 -0.017 0.000 0.208 534 Q C 1.853 177.904 176.000 0.085 0.000 0.989 534 Q CA 2.141 57.963 55.803 0.031 0.000 0.872 534 Q CB -0.684 28.076 28.738 0.035 0.000 0.909 534 Q HN 0.677 nan 8.270 nan 0.000 0.420 535 F N -0.237 119.702 119.950 -0.019 0.000 2.069 535 F HA -0.148 4.369 4.527 -0.018 0.000 0.298 535 F C 1.994 177.819 175.800 0.042 0.000 1.113 535 F CA 2.001 60.028 58.000 0.044 0.000 1.214 535 F CB -0.874 38.180 39.000 0.090 0.000 0.978 535 F HN 0.124 nan 8.300 nan 0.000 0.474 536 G N 0.869 109.653 108.800 -0.027 0.000 2.446 536 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.217 536 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.217 536 G C 1.896 176.727 174.900 -0.115 0.000 1.168 536 G CA 1.279 46.316 45.100 -0.105 0.000 0.771 536 G HN 0.491 nan 8.290 nan 0.000 0.551 537 I N 0.286 120.818 120.570 -0.063 0.000 2.151 537 I HA -0.208 3.952 4.170 -0.017 0.000 0.243 537 I C 2.732 178.805 176.117 -0.073 0.000 1.080 537 I CA 1.677 62.949 61.300 -0.046 0.000 1.339 537 I CB -0.260 37.724 38.000 -0.027 0.000 1.039 537 I HN 0.312 nan 8.210 nan 0.000 0.409 538 E N 0.627 120.767 120.200 -0.101 0.000 2.047 538 E HA -0.186 4.154 4.350 -0.017 0.000 0.191 538 E C 2.226 178.726 176.600 -0.166 0.000 0.987 538 E CA 1.711 58.048 56.400 -0.105 0.000 0.799 538 E CB 0.119 29.779 29.700 -0.067 0.000 0.752 538 E HN 0.420 nan 8.360 nan 0.000 0.449 539 S N 0.082 115.606 115.700 -0.293 0.000 2.419 539 S HA -0.130 4.329 4.470 -0.017 0.000 0.235 539 S C 1.932 176.414 174.600 -0.197 0.000 1.019 539 S CA 0.820 58.847 58.200 -0.287 0.000 0.982 539 S CB -0.484 62.462 63.200 -0.423 0.000 0.789 539 S HN 0.457 nan 8.310 nan 0.000 0.490 540 G N 2.353 111.083 108.800 -0.117 0.000 2.453 540 G HA2 -0.192 3.757 3.960 -0.017 0.000 0.215 540 G HA3 -0.192 3.757 3.960 -0.017 0.000 0.215 540 G C 1.412 176.240 174.900 -0.121 0.000 1.201 540 G CA 0.853 45.941 45.100 -0.020 0.000 0.784 540 G HN 0.476 nan 8.290 nan 0.000 0.545 541 K N 0.012 120.355 120.400 -0.096 0.000 2.009 541 K HA 0.061 4.370 4.320 -0.017 0.000 0.210 541 K C 2.421 178.936 176.600 -0.141 0.000 1.049 541 K CA 0.951 57.181 56.287 -0.095 0.000 0.929 541 K CB -0.561 31.901 32.500 -0.064 0.000 0.714 541 K HN 0.180 nan 8.250 nan 0.000 0.440 542 L N 1.375 122.511 121.223 -0.144 0.000 2.051 542 L HA -0.262 4.068 4.340 -0.017 0.000 0.214 542 L C 1.858 178.600 176.870 -0.214 0.000 1.076 542 L CA 1.829 56.582 54.840 -0.146 0.000 0.758 542 L CB -0.159 41.825 42.059 -0.123 0.000 0.890 542 L HN 0.270 nan 8.230 nan 0.000 0.433 543 R N -0.766 119.521 120.500 -0.356 0.000 2.317 543 R HA 0.137 4.467 4.340 -0.017 0.000 0.208 543 R C 1.032 176.985 176.300 -0.578 0.000 0.914 543 R CA 0.580 56.365 56.100 -0.525 0.000 1.060 543 R CB 0.076 29.882 30.300 -0.824 0.000 1.015 543 R HN 0.540 nan 8.270 nan 0.000 0.498 544 G N 0.981 109.547 108.800 -0.389 0.000 2.212 544 G HA2 -0.274 3.676 3.960 -0.017 0.000 0.255 544 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.255 544 G C 0.356 175.172 174.900 -0.141 0.000 1.062 544 G CA -0.100 44.866 45.100 -0.223 0.000 0.815 544 G HN 0.421 nan 8.290 nan 0.000 0.497 545 F N -0.492 119.383 119.950 -0.125 0.000 2.317 545 F HA 0.340 4.858 4.527 -0.014 0.000 0.293 545 F C 1.495 177.228 175.800 -0.110 0.000 1.085 545 F CA 0.442 58.351 58.000 -0.152 0.000 1.390 545 F CB 0.155 39.033 39.000 -0.203 0.000 1.077 545 F HN 0.207 nan 8.300 nan 0.000 0.517 546 L N -0.638 120.635 121.223 0.083 0.000 2.422 546 L HA 0.684 5.014 4.340 -0.017 0.000 0.264 546 L C -0.776 176.091 176.870 -0.004 0.000 0.984 546 L CA -1.137 53.720 54.840 0.029 0.000 0.819 546 L CB 1.825 43.898 42.059 0.023 0.000 1.330 546 L HN -0.255 nan 8.230 nan 0.000 0.410 547 R N 0.829 121.325 120.500 -0.007 0.000 2.854 547 R HA 0.625 4.955 4.340 -0.017 0.000 0.271 547 R C -0.790 175.503 176.300 -0.011 0.000 0.994 547 R CA -1.076 55.017 56.100 -0.013 0.000 0.945 547 R CB 2.601 32.894 30.300 -0.011 0.000 1.194 547 R HN 0.530 nan 8.270 nan 0.000 0.476 548 V N 0.942 120.848 119.914 -0.012 0.000 2.902 548 V HA 0.041 4.151 4.120 -0.017 0.000 0.297 548 V C 1.671 177.761 176.094 -0.007 0.000 1.230 548 V CA 1.447 63.741 62.300 -0.010 0.000 1.344 548 V CB -0.153 31.665 31.823 -0.009 0.000 0.889 548 V HN 1.109 nan 8.190 nan 0.000 0.515 549 G N 2.390 111.185 108.800 -0.007 0.000 2.299 549 G HA2 -0.227 3.723 3.960 -0.017 0.000 0.237 549 G HA3 -0.227 3.723 3.960 -0.017 0.000 0.237 549 G C -0.010 174.886 174.900 -0.007 0.000 1.027 549 G CA 0.210 45.306 45.100 -0.005 0.000 0.619 549 G HN 0.786 nan 8.290 nan 0.000 0.513 550 D N 0.738 121.133 120.400 -0.009 0.000 2.390 550 D HA 0.484 5.114 4.640 -0.017 0.000 0.236 550 D C 0.992 177.284 176.300 -0.014 0.000 1.189 550 D CA 0.271 54.264 54.000 -0.012 0.000 0.887 550 D CB 0.589 41.381 40.800 -0.013 0.000 1.198 550 D HN 0.398 nan 8.370 nan 0.000 0.444 551 L N 0.685 121.897 121.223 -0.019 0.000 2.334 551 L HA 0.610 4.940 4.340 -0.017 0.000 0.272 551 L C -0.202 176.649 176.870 -0.032 0.000 1.020 551 L CA -0.901 53.926 54.840 -0.022 0.000 0.812 551 L CB 1.877 43.924 42.059 -0.020 0.000 1.264 551 L HN 0.021 nan 8.230 nan 0.000 0.439 552 V N 3.004 122.899 119.914 -0.032 0.000 2.925 552 V HA 0.492 4.602 4.120 -0.017 0.000 0.311 552 V C -0.894 175.176 176.094 -0.040 0.000 1.104 552 V CA -0.603 61.673 62.300 -0.041 0.000 0.954 552 V CB 2.783 34.587 31.823 -0.033 0.000 1.022 552 V HN 0.375 nan 8.190 nan 0.000 0.427 553 I N 5.266 125.806 120.570 -0.050 0.000 2.339 553 I HA 0.441 4.600 4.170 -0.017 0.000 0.290 553 I C -0.075 176.021 176.117 -0.036 0.000 0.994 553 I CA -0.517 60.757 61.300 -0.042 0.000 1.191 553 I CB 1.496 39.463 38.000 -0.056 0.000 1.343 553 I HN 0.203 nan 8.210 nan 0.000 0.458 554 V N 7.367 127.266 119.914 -0.025 0.000 2.398 554 V HA 0.449 4.559 4.120 -0.017 0.000 0.286 554 V C 0.109 176.197 176.094 -0.010 0.000 1.026 554 V CA -0.702 61.585 62.300 -0.021 0.000 0.868 554 V CB 2.077 33.886 31.823 -0.024 0.000 0.982 554 V HN 0.417 nan 8.190 nan 0.000 0.443 555 V N 4.999 124.910 119.914 -0.005 0.000 2.417 555 V HA 0.819 4.929 4.120 -0.017 0.000 0.291 555 V C 0.291 176.398 176.094 0.022 0.000 1.024 555 V CA -0.035 62.274 62.300 0.014 0.000 0.861 555 V CB 1.720 33.551 31.823 0.015 0.000 0.985 555 V HN 1.117 nan 8.190 nan 0.000 0.436 556 T N 1.508 116.089 114.554 0.045 0.000 2.626 556 T HA 0.829 5.168 4.350 -0.017 0.000 0.299 556 T C -0.200 174.579 174.700 0.131 0.000 1.181 556 T CA -0.222 61.910 62.100 0.055 0.000 1.053 556 T CB 1.696 70.561 68.868 -0.006 0.000 1.566 556 T HN 0.976 nan 8.240 nan 0.000 0.486 557 G N -0.740 108.171 108.800 0.183 0.000 2.533 557 G HA2 0.513 4.463 3.960 -0.017 0.000 0.304 557 G HA3 0.513 4.463 3.960 -0.017 0.000 0.304 557 G C 0.439 175.598 174.900 0.432 0.000 1.263 557 G CA -0.614 44.658 45.100 0.287 0.000 0.964 557 G HN 0.945 nan 8.290 nan 0.000 0.479 558 W N 0.871 122.351 121.300 0.300 0.000 2.584 558 W HA 0.198 4.847 4.660 -0.019 0.000 0.264 558 W C 0.258 176.938 176.519 0.268 0.000 1.264 558 W CA 0.155 57.665 57.345 0.276 0.000 1.306 558 W CB -0.341 29.192 29.460 0.121 0.000 1.110 558 W HN 0.537 nan 8.180 nan 0.000 0.606 559 R N -0.609 119.587 120.500 -0.506 0.000 2.764 559 R HA 0.610 4.940 4.340 -0.017 0.000 0.270 559 R C -3.307 172.358 176.300 -1.058 0.000 1.014 559 R CA -2.059 53.296 56.100 -1.241 0.000 0.904 559 R CB 0.143 29.556 30.300 -1.480 0.000 1.236 559 R HN -0.390 nan 8.270 nan 0.000 0.466 560 P HA 0.493 nan 4.420 nan 0.000 0.274 560 P C -0.263 176.892 177.300 -0.241 0.000 1.237 560 P CA 0.514 63.311 63.100 -0.506 0.000 0.793 560 P CB 0.939 32.266 31.700 -0.621 0.000 0.977 561 G N -0.299 108.493 108.800 -0.014 0.000 2.462 561 G HA2 0.160 4.110 3.960 -0.017 0.000 0.685 561 G HA3 0.160 4.110 3.960 -0.017 0.000 0.685 561 G C -0.581 174.379 174.900 0.099 0.000 1.295 561 G CA -0.192 44.944 45.100 0.060 0.000 0.941 561 G HN 0.693 nan 8.290 nan 0.000 0.554 562 S N -1.001 114.712 115.700 0.022 0.000 2.713 562 S HA 0.718 5.178 4.470 -0.017 0.000 0.283 562 S C 1.529 175.977 174.600 -0.254 0.000 1.161 562 S CA 1.101 59.275 58.200 -0.043 0.000 0.999 562 S CB 1.277 64.446 63.200 -0.052 0.000 1.039 562 S HN 2.912 nan 8.310 nan 0.000 0.548 563 G N 0.809 109.482 108.800 -0.212 0.000 2.148 563 G HA2 -0.251 3.698 3.960 -0.017 0.000 0.254 563 G HA3 -0.251 3.698 3.960 -0.017 0.000 0.254 563 G C 0.069 174.713 174.900 -0.428 0.000 0.981 563 G CA 0.819 45.718 45.100 -0.334 0.000 0.670 563 G HN 0.855 nan 8.290 nan 0.000 0.528 564 Y N 0.230 120.538 120.300 0.014 0.000 2.682 564 Y HA 0.337 4.878 4.550 -0.015 0.000 0.251 564 Y C 1.524 177.487 175.900 0.105 0.000 1.172 564 Y CA -0.123 57.983 58.100 0.009 0.000 1.186 564 Y CB 0.711 38.950 38.460 -0.370 0.000 1.216 564 Y HN 0.159 nan 8.280 nan 0.000 0.540 565 T N 3.565 118.242 114.554 0.205 0.000 2.866 565 T HA -0.057 4.283 4.350 -0.017 0.000 0.293 565 T C 0.772 175.614 174.700 0.237 0.000 1.005 565 T CA 0.795 63.008 62.100 0.188 0.000 1.162 565 T CB -0.108 68.833 68.868 0.121 0.000 0.968 565 T HN 0.610 nan 8.240 nan 0.000 0.530 566 N N 3.205 122.059 118.700 0.257 0.000 2.297 566 N HA 0.102 4.832 4.740 -0.017 0.000 0.244 566 N C -0.841 174.772 175.510 0.171 0.000 1.412 566 N CA -0.248 52.942 53.050 0.233 0.000 0.837 566 N CB -0.211 38.472 38.487 0.327 0.000 1.336 566 N HN 0.504 nan 8.380 nan 0.000 0.508 567 I N 0.932 121.586 120.570 0.139 0.000 2.686 567 I HA 0.459 4.618 4.170 -0.017 0.000 0.295 567 I C -0.946 175.209 176.117 0.063 0.000 1.114 567 I CA -0.667 60.693 61.300 0.100 0.000 1.038 567 I CB 2.608 40.675 38.000 0.111 0.000 1.238 567 I HN 0.040 nan 8.210 nan 0.000 0.420 568 M N 6.137 125.763 119.600 0.043 0.000 2.263 568 M HA 0.575 5.045 4.480 -0.017 0.000 0.295 568 M C -1.676 174.633 176.300 0.015 0.000 1.028 568 M CA -0.383 54.931 55.300 0.024 0.000 0.921 568 M CB 1.947 34.559 32.600 0.020 0.000 1.601 568 M HN 0.623 nan 8.290 nan 0.000 0.440 569 R N 2.591 123.094 120.500 0.005 0.000 2.854 569 R HA 0.786 5.115 4.340 -0.017 0.000 0.271 569 R C -1.388 174.908 176.300 -0.007 0.000 0.996 569 R CA -1.042 55.058 56.100 0.000 0.000 0.961 569 R CB 2.672 32.970 30.300 -0.004 0.000 1.182 569 R HN 0.510 nan 8.270 nan 0.000 0.479 570 V N 4.076 123.986 119.914 -0.006 0.000 2.378 570 V HA 0.422 4.531 4.120 -0.017 0.000 0.288 570 V C -0.577 175.510 176.094 -0.011 0.000 1.016 570 V CA -0.563 61.731 62.300 -0.010 0.000 0.840 570 V CB 1.288 33.107 31.823 -0.007 0.000 0.994 570 V HN 0.470 nan 8.190 nan 0.000 0.431 571 L N 4.266 125.480 121.223 -0.015 0.000 2.354 571 L HA 0.730 5.060 4.340 -0.017 0.000 0.269 571 L C 0.204 177.065 176.870 -0.015 0.000 1.005 571 L CA -0.587 54.245 54.840 -0.014 0.000 0.819 571 L CB 2.400 44.449 42.059 -0.017 0.000 1.311 571 L HN 0.646 nan 8.230 nan 0.000 0.423 572 S N 1.414 117.106 115.700 -0.012 0.000 2.541 572 S HA 0.670 5.129 4.470 -0.017 0.000 0.283 572 S C -0.167 174.427 174.600 -0.011 0.000 1.196 572 S CA -0.795 57.398 58.200 -0.011 0.000 1.062 572 S CB 1.441 64.636 63.200 -0.008 0.000 1.009 572 S HN 0.320 nan 8.310 nan 0.000 0.502 573 I N 0.000 120.563 120.570 -0.012 0.000 2.984 573 I HA 0.000 4.160 4.170 -0.017 0.000 0.288 573 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 573 I CB 0.000 37.992 38.000 -0.012 0.000 1.214 573 I HN 0.000 nan 8.210 nan 0.000 0.494