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 3exg_1_M DATA FIRST_RESID 0 DATA SEQUENCE MFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRXX DATA SEQUENCE XXXXXXRAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YHXXXXXDPG VAYRTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.093 176.300 -0.345 0.000 1.140 0 M CA 0.000 55.133 55.300 -0.279 0.000 0.988 0 M CB 0.000 32.520 32.600 -0.134 0.000 1.302 1 F N 2.446 122.389 119.950 -0.012 0.000 2.440 1 F HA 0.912 5.439 4.527 -0.001 0.000 0.328 1 F C 1.268 177.062 175.800 -0.010 0.000 1.070 1 F CA -0.218 57.775 58.000 -0.012 0.000 1.011 1 F CB 1.618 40.610 39.000 -0.013 0.000 1.226 1 F HN 1.121 nan 8.300 nan 0.000 0.491 2 A N 1.281 124.238 122.820 0.228 0.000 2.377 2 A HA 0.042 4.362 4.320 -0.001 0.000 0.274 2 A C 0.665 178.312 177.584 0.106 0.000 1.178 2 A CA 0.619 52.724 52.037 0.114 0.000 0.836 2 A CB -0.256 18.794 19.000 0.083 0.000 1.111 2 A HN 0.943 nan 8.150 nan 0.000 0.517 3 N N -1.731 117.005 118.700 0.059 0.000 2.118 3 N HA 0.164 4.904 4.740 -0.001 0.000 0.226 3 N C -1.278 174.249 175.510 0.029 0.000 1.305 3 N CA 0.594 53.670 53.050 0.043 0.000 0.890 3 N CB 0.619 39.126 38.487 0.034 0.000 1.118 3 N HN 0.812 nan 8.380 nan 0.000 0.511 4 D N -1.135 119.286 120.400 0.035 0.000 3.036 4 D HA 0.319 4.959 4.640 -0.001 0.000 0.295 4 D C -1.584 174.734 176.300 0.031 0.000 1.180 4 D CA -0.611 53.416 54.000 0.044 0.000 0.726 4 D CB 0.401 41.220 40.800 0.033 0.000 1.270 4 D HN -0.006 nan 8.370 nan 0.000 0.445 5 A N -0.516 122.325 122.820 0.035 0.000 2.601 5 A HA 0.696 5.015 4.320 -0.001 0.000 0.291 5 A C -1.138 176.336 177.584 -0.183 0.000 1.075 5 A CA -0.581 51.376 52.037 -0.134 0.000 0.671 5 A CB 1.779 20.613 19.000 -0.277 0.000 1.277 5 A HN 0.493 nan 8.150 nan 0.000 0.417 6 T N 1.054 115.396 114.554 -0.353 0.000 2.829 6 T HA 0.695 5.044 4.350 -0.001 0.000 0.282 6 T C -1.046 173.364 174.700 -0.484 0.000 0.990 6 T CA 0.373 62.333 62.100 -0.234 0.000 1.028 6 T CB 0.032 68.818 68.868 -0.137 0.000 0.951 6 T HN 0.337 nan 8.240 nan 0.000 0.460 7 F N 0.685 120.642 119.950 0.012 0.000 2.611 7 F HA 0.468 4.995 4.527 -0.001 0.000 0.324 7 F C 0.650 176.454 175.800 0.007 0.000 1.061 7 F CA -1.178 56.828 58.000 0.010 0.000 0.954 7 F CB 1.546 40.554 39.000 0.014 0.000 1.301 7 F HN 0.402 nan 8.300 nan 0.000 0.482 8 E N 2.420 122.743 120.200 0.205 0.000 2.175 8 E HA 0.520 4.870 4.350 -0.001 0.000 0.278 8 E C -0.979 175.679 176.600 0.097 0.000 0.969 8 E CA -0.553 55.913 56.400 0.110 0.000 0.796 8 E CB 1.760 31.501 29.700 0.069 0.000 1.104 8 E HN 0.458 nan 8.360 nan 0.000 0.395 9 I N -0.220 120.384 120.570 0.057 0.000 2.569 9 I HA 0.439 4.609 4.170 -0.001 0.000 0.296 9 I C -0.025 176.094 176.117 0.004 0.000 1.028 9 I CA -1.217 60.100 61.300 0.028 0.000 1.082 9 I CB 1.754 39.766 38.000 0.020 0.000 1.264 9 I HN 0.312 nan 8.210 nan 0.000 0.429 10 K N 4.724 125.119 120.400 -0.009 0.000 2.559 10 K HA -0.046 4.274 4.320 -0.001 0.000 0.279 10 K C -0.385 176.192 176.600 -0.038 0.000 0.967 10 K CA 0.206 56.480 56.287 -0.023 0.000 1.000 10 K CB 0.667 33.149 32.500 -0.031 0.000 0.890 10 K HN 0.897 nan 8.250 nan 0.000 0.501 11 K N 2.873 123.247 120.400 -0.043 0.000 2.205 11 K HA 0.243 4.563 4.320 -0.001 0.000 0.279 11 K C -0.524 176.026 176.600 -0.083 0.000 1.027 11 K CA -0.921 55.328 56.287 -0.063 0.000 0.932 11 K CB 0.809 33.279 32.500 -0.051 0.000 1.032 11 K HN 0.488 nan 8.250 nan 0.000 0.466 12 C N 1.931 121.162 119.300 -0.115 0.000 2.563 12 C HA 0.221 4.680 4.460 -0.001 0.000 0.358 12 C C 0.071 174.983 174.990 -0.130 0.000 1.336 12 C CA -0.868 58.064 59.018 -0.143 0.000 2.454 12 C CB -0.249 27.389 27.740 -0.170 0.000 2.448 12 C HN 0.783 nan 8.230 nan 0.000 0.670 13 D N 1.061 121.348 120.400 -0.189 0.000 2.256 13 D HA 0.420 5.059 4.640 -0.001 0.000 0.250 13 D C -0.381 175.908 176.300 -0.019 0.000 1.093 13 D CA 0.186 54.119 54.000 -0.112 0.000 0.882 13 D CB 0.997 41.682 40.800 -0.191 0.000 1.185 13 D HN 0.384 nan 8.370 nan 0.000 0.437 14 L N 1.538 122.838 121.223 0.128 0.000 2.344 14 L HA 0.328 4.668 4.340 -0.001 0.000 0.272 14 L C -0.123 176.956 176.870 0.349 0.000 1.035 14 L CA -0.810 54.138 54.840 0.179 0.000 0.807 14 L CB 1.285 43.393 42.059 0.081 0.000 1.237 14 L HN 0.391 nan 8.230 nan 0.000 0.442 15 H N 2.632 121.817 119.070 0.191 0.000 2.860 15 H HA 0.381 4.937 4.556 -0.001 0.000 0.312 15 H C -0.696 174.650 175.328 0.030 0.000 0.995 15 H CA -0.815 55.269 56.048 0.059 0.000 1.311 15 H CB 0.422 30.129 29.762 -0.092 0.000 1.478 15 H HN 0.489 nan 8.280 nan 0.000 0.508 16 R N 3.372 123.690 120.500 -0.303 0.000 3.261 16 R HA -0.141 4.199 4.340 -0.001 0.000 0.257 16 R C -1.237 175.033 176.300 -0.050 0.000 1.014 16 R CA 0.684 56.646 56.100 -0.231 0.000 0.681 16 R CB -1.968 28.121 30.300 -0.351 0.000 1.155 16 R HN 0.461 nan 8.270 nan 0.000 0.424 17 L N -1.052 120.182 121.223 0.018 0.000 2.445 17 L HA 0.265 4.605 4.340 -0.001 0.000 0.262 17 L C 1.212 178.132 176.870 0.083 0.000 0.974 17 L CA -0.788 54.106 54.840 0.089 0.000 0.822 17 L CB 2.096 44.233 42.059 0.131 0.000 1.339 17 L HN 0.019 nan 8.230 nan 0.000 0.409 18 E N 0.753 121.015 120.200 0.104 0.000 2.076 18 E HA -0.038 4.311 4.350 -0.001 0.000 0.190 18 E C -0.262 176.380 176.600 0.070 0.000 0.979 18 E CA 0.787 57.234 56.400 0.078 0.000 0.807 18 E CB 0.431 30.177 29.700 0.076 0.000 0.761 18 E HN 0.535 nan 8.360 nan 0.000 0.454 19 E N -0.069 120.191 120.200 0.100 0.000 2.317 19 E HA 0.478 4.827 4.350 -0.001 0.000 0.270 19 E C -0.137 176.428 176.600 -0.058 0.000 0.885 19 E CA -0.808 55.614 56.400 0.037 0.000 0.760 19 E CB 1.729 31.459 29.700 0.050 0.000 1.227 19 E HN 0.047 nan 8.360 nan 0.000 0.434 20 G N 1.373 110.031 108.800 -0.237 0.000 2.510 20 G HA2 0.455 4.414 3.960 -0.001 0.000 0.280 20 G HA3 0.455 4.414 3.960 -0.001 0.000 0.280 20 G C -2.246 172.162 174.900 -0.820 0.000 1.386 20 G CA -1.089 43.634 45.100 -0.628 0.000 1.047 20 G HN 0.444 nan 8.290 nan 0.000 0.527 21 P HA 0.233 nan 4.420 nan 0.000 0.274 21 P C -2.409 174.780 177.300 -0.184 0.000 1.237 21 P CA -0.971 61.867 63.100 -0.438 0.000 0.793 21 P CB 0.153 31.698 31.700 -0.257 0.000 0.977 22 P HA -0.056 nan 4.420 nan 0.000 0.269 22 P C 0.866 178.151 177.300 -0.026 0.000 1.211 22 P CA 0.157 63.245 63.100 -0.019 0.000 0.781 22 P CB 0.155 31.870 31.700 0.025 0.000 0.877 23 V N -2.092 117.813 119.914 -0.016 0.000 3.646 23 V HA 0.153 4.273 4.120 -0.001 0.000 0.277 23 V C 0.817 176.923 176.094 0.020 0.000 1.274 23 V CA 0.485 62.781 62.300 -0.007 0.000 1.164 23 V CB -0.782 31.035 31.823 -0.010 0.000 0.926 23 V HN 0.636 nan 8.190 nan 0.000 0.442 24 T N 0.067 114.639 114.554 0.031 0.000 2.912 24 T HA 0.602 4.952 4.350 -0.001 0.000 0.299 24 T C -0.733 174.008 174.700 0.067 0.000 1.052 24 T CA 0.098 62.228 62.100 0.049 0.000 0.996 24 T CB 2.053 70.940 68.868 0.032 0.000 1.070 24 T HN 0.466 nan 8.240 nan 0.000 0.465 25 T N 2.723 117.339 114.554 0.103 0.000 2.956 25 T HA 0.606 4.955 4.350 -0.001 0.000 0.312 25 T C -1.417 173.375 174.700 0.155 0.000 1.151 25 T CA -0.423 61.749 62.100 0.119 0.000 1.024 25 T CB 1.356 70.295 68.868 0.119 0.000 1.140 25 T HN 0.457 nan 8.240 nan 0.000 0.473 26 V N 5.613 125.602 119.914 0.124 0.000 2.407 26 V HA 0.494 4.613 4.120 -0.001 0.000 0.278 26 V C -0.051 176.132 176.094 0.148 0.000 1.037 26 V CA -0.778 61.597 62.300 0.125 0.000 0.900 26 V CB 1.354 33.221 31.823 0.073 0.000 0.983 26 V HN 0.730 nan 8.190 nan 0.000 0.459 27 L N 6.288 127.633 121.223 0.203 0.000 2.294 27 L HA 0.499 4.839 4.340 -0.001 0.000 0.283 27 L C 0.349 177.273 176.870 0.090 0.000 1.015 27 L CA -0.201 54.730 54.840 0.152 0.000 0.831 27 L CB 1.829 44.010 42.059 0.203 0.000 1.217 27 L HN 0.834 nan 8.230 nan 0.000 0.420 28 T N 2.095 116.652 114.554 0.006 0.000 2.780 28 T HA 0.178 4.528 4.350 -0.001 0.000 0.294 28 T C 1.324 175.988 174.700 -0.059 0.000 0.949 28 T CA -0.525 61.566 62.100 -0.014 0.000 1.074 28 T CB 1.168 70.022 68.868 -0.022 0.000 0.910 28 T HN 0.742 nan 8.240 nan 0.000 0.501 29 R N 2.299 122.777 120.500 -0.037 0.000 2.159 29 R HA -0.226 4.114 4.340 -0.001 0.000 0.252 29 R C 1.825 178.054 176.300 -0.118 0.000 1.144 29 R CA 2.442 58.496 56.100 -0.077 0.000 0.961 29 R CB -0.508 29.756 30.300 -0.059 0.000 0.877 29 R HN 0.948 nan 8.270 nan 0.000 0.444 30 E N -0.295 119.847 120.200 -0.096 0.000 2.072 30 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 30 E C 1.606 178.108 176.600 -0.164 0.000 0.985 30 E CA 1.251 57.590 56.400 -0.102 0.000 0.801 30 E CB -0.037 29.623 29.700 -0.065 0.000 0.750 30 E HN 0.350 nan 8.360 nan 0.000 0.452 31 D N -0.502 119.766 120.400 -0.220 0.000 2.097 31 D HA -0.118 4.522 4.640 -0.001 0.000 0.195 31 D C 1.844 177.744 176.300 -0.667 0.000 0.989 31 D CA 1.352 55.091 54.000 -0.436 0.000 0.827 31 D CB -0.526 40.025 40.800 -0.415 0.000 0.966 31 D HN 0.293 nan 8.370 nan 0.000 0.456 32 G N 0.614 109.155 108.800 -0.432 0.000 2.422 32 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 32 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 32 G C 1.639 176.437 174.900 -0.170 0.000 1.146 32 G CA 0.268 45.179 45.100 -0.314 0.000 0.769 32 G HN 0.178 nan 8.290 nan 0.000 0.547 33 L N 0.713 121.840 121.223 -0.160 0.000 2.042 33 L HA 0.002 4.342 4.340 -0.001 0.000 0.210 33 L C 2.709 179.582 176.870 0.005 0.000 1.076 33 L CA 1.959 56.750 54.840 -0.081 0.000 0.749 33 L CB -0.532 41.465 42.059 -0.104 0.000 0.893 33 L HN 0.256 nan 8.230 nan 0.000 0.432 34 K N -1.798 118.562 120.400 -0.066 0.000 2.097 34 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 34 K C 2.133 178.829 176.600 0.160 0.000 1.049 34 K CA 1.378 57.674 56.287 0.014 0.000 0.933 34 K CB -0.143 32.331 32.500 -0.042 0.000 0.717 34 K HN 0.206 nan 8.250 nan 0.000 0.442 35 Y N -0.601 119.724 120.300 0.042 0.000 2.314 35 Y HA -0.162 4.387 4.550 -0.001 0.000 0.293 35 Y C 2.152 178.080 175.900 0.047 0.000 1.129 35 Y CA 0.362 58.478 58.100 0.028 0.000 1.201 35 Y CB -1.126 37.338 38.460 0.007 0.000 0.999 35 Y HN 0.170 nan 8.280 nan 0.000 0.541 36 Y N 1.144 121.510 120.300 0.110 0.000 2.070 36 Y HA -0.247 4.303 4.550 -0.001 0.000 0.279 36 Y C 2.914 178.837 175.900 0.039 0.000 1.134 36 Y CA 2.264 60.389 58.100 0.042 0.000 1.113 36 Y CB -0.386 38.072 38.460 -0.004 0.000 0.981 36 Y HN -0.034 nan 8.280 nan 0.000 0.487 37 R N -0.074 120.558 120.500 0.221 0.000 2.133 37 R HA -0.253 4.086 4.340 -0.001 0.000 0.247 37 R C 2.259 178.590 176.300 0.052 0.000 1.151 37 R CA 2.162 58.332 56.100 0.116 0.000 0.971 37 R CB -0.381 29.998 30.300 0.131 0.000 0.866 37 R HN 0.470 nan 8.270 nan 0.000 0.447 38 M N -0.259 119.403 119.600 0.104 0.000 2.099 38 M HA -0.160 4.319 4.480 -0.001 0.000 0.262 38 M C 2.356 178.671 176.300 0.024 0.000 1.067 38 M CA 1.709 57.100 55.300 0.152 0.000 1.124 38 M CB -0.058 32.647 32.600 0.175 0.000 1.353 38 M HN 0.257 nan 8.290 nan 0.000 0.410 39 M N -0.580 118.983 119.600 -0.062 0.000 2.106 39 M HA -0.272 4.208 4.480 -0.001 0.000 0.259 39 M C 2.070 178.240 176.300 -0.215 0.000 1.068 39 M CA 1.605 56.815 55.300 -0.150 0.000 1.100 39 M CB -0.700 31.798 32.600 -0.169 0.000 1.351 39 M HN 0.277 nan 8.290 nan 0.000 0.404 40 Q N -0.445 119.176 119.800 -0.299 0.000 2.226 40 Q HA -0.099 4.241 4.340 -0.001 0.000 0.204 40 Q C 1.922 177.800 176.000 -0.204 0.000 0.975 40 Q CA 1.502 57.138 55.803 -0.278 0.000 0.866 40 Q CB -0.315 28.226 28.738 -0.328 0.000 0.915 40 Q HN 0.526 nan 8.270 nan 0.000 0.440 41 T N 0.135 114.559 114.554 -0.216 0.000 2.851 41 T HA -0.045 4.305 4.350 -0.001 0.000 0.262 41 T C 2.016 176.484 174.700 -0.387 0.000 1.043 41 T CA 0.879 62.791 62.100 -0.313 0.000 1.140 41 T CB -0.064 68.539 68.868 -0.443 0.000 0.872 41 T HN 0.021 nan 8.240 nan 0.000 0.446 42 V N 1.822 121.511 119.914 -0.375 0.000 2.343 42 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 42 V C 2.669 178.651 176.094 -0.187 0.000 1.051 42 V CA 1.664 63.781 62.300 -0.305 0.000 1.036 42 V CB -0.547 31.146 31.823 -0.216 0.000 0.654 42 V HN 0.248 nan 8.190 nan 0.000 0.451 43 R N 0.823 121.229 120.500 -0.157 0.000 2.103 43 R HA -0.168 4.172 4.340 -0.001 0.000 0.234 43 R C 2.331 178.590 176.300 -0.068 0.000 1.132 43 R CA 1.859 57.904 56.100 -0.091 0.000 0.925 43 R CB -0.633 29.616 30.300 -0.084 0.000 0.842 43 R HN 0.302 nan 8.270 nan 0.000 0.430 44 R N 0.382 120.826 120.500 -0.094 0.000 2.120 44 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 44 R C 2.215 178.473 176.300 -0.070 0.000 1.123 44 R CA 1.713 57.772 56.100 -0.068 0.000 0.975 44 R CB -0.980 29.274 30.300 -0.076 0.000 0.866 44 R HN 0.507 nan 8.270 nan 0.000 0.446 45 M N 0.805 120.333 119.600 -0.120 0.000 2.132 45 M HA -0.102 4.378 4.480 -0.001 0.000 0.263 45 M C 1.329 177.603 176.300 -0.043 0.000 1.065 45 M CA 1.702 56.937 55.300 -0.108 0.000 1.122 45 M CB -0.014 32.472 32.600 -0.190 0.000 1.365 45 M HN -0.105 nan 8.290 nan 0.000 0.411 46 E N 1.131 121.319 120.200 -0.020 0.000 2.077 46 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 46 E C 2.175 178.803 176.600 0.047 0.000 0.989 46 E CA 1.397 57.822 56.400 0.043 0.000 0.800 46 E CB -0.673 29.064 29.700 0.061 0.000 0.746 46 E HN 0.603 nan 8.360 nan 0.000 0.452 47 L N 0.814 122.067 121.223 0.049 0.000 2.042 47 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 47 L C 2.566 179.454 176.870 0.030 0.000 1.076 47 L CA 1.400 56.276 54.840 0.061 0.000 0.749 47 L CB -0.480 41.611 42.059 0.054 0.000 0.893 47 L HN 0.074 nan 8.230 nan 0.000 0.432 48 K N 0.548 120.956 120.400 0.013 0.000 2.097 48 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 48 K C 1.971 178.582 176.600 0.018 0.000 1.050 48 K CA 1.539 57.832 56.287 0.010 0.000 0.938 48 K CB -0.326 32.172 32.500 -0.003 0.000 0.718 48 K HN 0.228 nan 8.250 nan 0.000 0.442 49 A N 0.778 123.607 122.820 0.016 0.000 1.877 49 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 49 A C 2.053 179.662 177.584 0.042 0.000 1.186 49 A CA 2.059 54.113 52.037 0.027 0.000 0.620 49 A CB -1.078 17.940 19.000 0.030 0.000 0.822 49 A HN 0.538 nan 8.150 nan 0.000 0.443 50 D N -0.904 119.496 120.400 0.001 0.000 2.182 50 D HA -0.217 4.423 4.640 -0.001 0.000 0.201 50 D C 2.026 178.359 176.300 0.054 0.000 0.986 50 D CA 1.642 55.629 54.000 -0.021 0.000 0.847 50 D CB -0.175 40.544 40.800 -0.134 0.000 0.942 50 D HN 0.640 nan 8.370 nan 0.000 0.467 51 Q N -0.444 119.382 119.800 0.043 0.000 2.083 51 Q HA -0.052 4.287 4.340 -0.001 0.000 0.198 51 Q C 2.309 178.338 176.000 0.049 0.000 0.969 51 Q CA 0.603 56.429 55.803 0.039 0.000 0.838 51 Q CB -0.084 28.670 28.738 0.025 0.000 0.900 51 Q HN 0.352 nan 8.270 nan 0.000 0.436 52 L N -0.011 121.247 121.223 0.058 0.000 2.275 52 L HA -0.160 4.180 4.340 -0.001 0.000 0.215 52 L C 2.064 178.982 176.870 0.079 0.000 1.119 52 L CA 0.925 55.795 54.840 0.050 0.000 0.790 52 L CB -0.224 41.862 42.059 0.046 0.000 0.919 52 L HN 0.367 nan 8.230 nan 0.000 0.443 53 Y N 0.003 120.284 120.300 -0.031 0.000 2.441 53 Y HA -0.025 4.524 4.550 -0.001 0.000 0.288 53 Y C 2.409 178.285 175.900 -0.040 0.000 1.118 53 Y CA 0.716 58.794 58.100 -0.036 0.000 1.215 53 Y CB 0.173 38.612 38.460 -0.035 0.000 1.118 53 Y HN -0.107 nan 8.280 nan 0.000 0.547 54 K N 0.308 120.740 120.400 0.052 0.000 2.113 54 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 54 K C 1.700 178.241 176.600 -0.099 0.000 1.047 54 K CA 2.023 58.285 56.287 -0.041 0.000 0.928 54 K CB -0.185 32.325 32.500 0.017 0.000 0.716 54 K HN 0.488 nan 8.250 nan 0.000 0.446 55 Q N 0.348 120.108 119.800 -0.067 0.000 2.515 55 Q HA -0.034 4.306 4.340 -0.001 0.000 0.212 55 Q C -0.230 175.705 176.000 -0.108 0.000 0.970 55 Q CA 0.349 56.109 55.803 -0.071 0.000 0.941 55 Q CB 0.344 29.058 28.738 -0.039 0.000 0.998 55 Q HN 0.080 nan 8.270 nan 0.000 0.518 56 K N -1.294 118.994 120.400 -0.185 0.000 3.446 56 K HA -0.196 4.123 4.320 -0.001 0.000 0.312 56 K C 0.520 177.040 176.600 -0.134 0.000 1.329 56 K CA 0.741 56.896 56.287 -0.219 0.000 0.935 56 K CB -1.979 30.418 32.500 -0.171 0.000 1.281 56 K HN 0.275 nan 8.250 nan 0.000 0.457 57 I N 0.163 120.683 120.570 -0.083 0.000 2.761 57 I HA 0.019 4.189 4.170 -0.001 0.000 0.261 57 I C 1.311 177.416 176.117 -0.020 0.000 1.198 57 I CA 0.669 61.941 61.300 -0.046 0.000 1.482 57 I CB -0.414 37.569 38.000 -0.028 0.000 1.100 57 I HN 0.108 nan 8.210 nan 0.000 0.445 58 I N 1.871 122.448 120.570 0.011 0.000 2.377 58 I HA 0.311 4.480 4.170 -0.001 0.000 0.293 58 I C 0.305 176.468 176.117 0.077 0.000 0.987 58 I CA -0.480 60.881 61.300 0.102 0.000 1.185 58 I CB 1.388 39.542 38.000 0.257 0.000 1.341 58 I HN -0.002 nan 8.210 nan 0.000 0.455 59 R N 2.953 123.491 120.500 0.063 0.000 2.923 59 R HA 0.727 5.067 4.340 -0.001 0.000 0.252 59 R C 0.684 177.007 176.300 0.038 0.000 1.130 59 R CA -0.292 55.805 56.100 -0.005 0.000 1.043 59 R CB 1.190 31.454 30.300 -0.061 0.000 1.205 59 R HN 0.822 nan 8.270 nan 0.000 0.495 60 G N 0.864 109.614 108.800 -0.083 0.000 2.620 60 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.315 60 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.315 60 G C -0.470 174.252 174.900 -0.298 0.000 1.179 60 G CA 0.359 45.256 45.100 -0.339 0.000 0.971 60 G HN 0.373 nan 8.290 nan 0.000 0.544 61 F N -0.022 119.962 119.950 0.057 0.000 2.440 61 F HA 0.707 5.234 4.527 -0.001 0.000 0.328 61 F C 0.851 176.561 175.800 -0.149 0.000 1.070 61 F CA -0.814 57.137 58.000 -0.082 0.000 1.011 61 F CB 1.954 40.935 39.000 -0.031 0.000 1.226 61 F HN 0.625 nan 8.300 nan 0.000 0.491 62 C N 2.261 121.443 119.300 -0.197 0.000 2.890 62 C HA 0.277 4.737 4.460 -0.001 0.000 0.264 62 C C -1.035 173.723 174.990 -0.386 0.000 0.934 62 C CA -0.475 58.353 59.018 -0.317 0.000 1.016 62 C CB -1.861 25.341 27.740 -0.897 0.000 1.704 62 C HN 0.802 nan 8.230 nan 0.000 0.671 63 H N 1.892 120.894 119.070 -0.114 0.000 2.767 63 H HA 0.525 5.081 4.556 -0.001 0.000 0.316 63 H C 0.172 175.386 175.328 -0.191 0.000 1.059 63 H CA 0.652 56.633 56.048 -0.113 0.000 1.461 63 H CB 0.619 30.384 29.762 0.005 0.000 1.475 63 H HN 0.493 nan 8.280 nan 0.000 0.531 64 L N 2.646 123.860 121.223 -0.015 0.000 2.352 64 L HA 0.321 4.660 4.340 -0.001 0.000 0.269 64 L C 0.327 177.199 176.870 0.002 0.000 1.034 64 L CA -0.813 54.021 54.840 -0.010 0.000 0.806 64 L CB 1.443 43.538 42.059 0.061 0.000 1.244 64 L HN 0.844 nan 8.230 nan 0.000 0.447 65 C N -2.374 116.909 119.300 -0.028 0.000 2.969 65 C HA 0.268 4.728 4.460 -0.001 0.000 0.260 65 C C 0.123 175.050 174.990 -0.104 0.000 1.618 65 C CA -0.974 58.000 59.018 -0.074 0.000 1.774 65 C CB -1.412 26.266 27.740 -0.103 0.000 3.063 65 C HN 0.753 nan 8.230 nan 0.000 0.506 66 D N 0.874 121.245 120.400 -0.048 0.000 2.389 66 D HA 0.414 5.054 4.640 -0.001 0.000 0.247 66 D C 1.218 177.288 176.300 -0.383 0.000 1.128 66 D CA 0.817 54.758 54.000 -0.098 0.000 0.884 66 D CB 0.976 41.815 40.800 0.065 0.000 1.194 66 D HN 1.062 nan 8.370 nan 0.000 0.441 67 G N 2.430 110.930 108.800 -0.500 0.000 2.176 67 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.232 67 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.232 67 G C 0.508 175.156 174.900 -0.419 0.000 0.986 67 G CA 0.135 44.697 45.100 -0.896 0.000 0.643 67 G HN 0.550 nan 8.290 nan 0.000 0.522 68 Q N -0.770 118.861 119.800 -0.282 0.000 2.118 68 Q HA 0.283 4.623 4.340 -0.001 0.000 0.219 68 Q C 1.420 177.303 176.000 -0.195 0.000 0.794 68 Q CA 0.042 55.724 55.803 -0.201 0.000 1.035 68 Q CB 0.513 29.147 28.738 -0.173 0.000 1.177 68 Q HN 0.449 nan 8.270 nan 0.000 0.478 69 E N 1.245 121.331 120.200 -0.191 0.000 2.265 69 E HA -0.136 4.214 4.350 -0.001 0.000 0.196 69 E C 1.826 178.314 176.600 -0.188 0.000 0.996 69 E CA 1.099 57.381 56.400 -0.197 0.000 0.832 69 E CB -0.075 29.524 29.700 -0.167 0.000 0.756 69 E HN 0.398 nan 8.360 nan 0.000 0.491 70 A N 0.079 122.808 122.820 -0.153 0.000 2.024 70 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 70 A C 2.148 179.646 177.584 -0.143 0.000 1.164 70 A CA 1.295 53.251 52.037 -0.135 0.000 0.643 70 A CB -0.778 18.161 19.000 -0.101 0.000 0.806 70 A HN 0.394 nan 8.150 nan 0.000 0.451 71 C N -1.056 118.153 119.300 -0.151 0.000 2.675 71 C HA -0.102 4.357 4.460 -0.001 0.000 0.285 71 C C 3.055 177.950 174.990 -0.159 0.000 1.282 71 C CA 0.612 59.565 59.018 -0.109 0.000 1.708 71 C CB -1.395 26.315 27.740 -0.049 0.000 2.134 71 C HN 0.868 nan 8.230 nan 0.000 0.494 72 C N 0.832 119.875 119.300 -0.428 0.000 2.429 72 C HA -0.025 4.434 4.460 -0.001 0.000 0.277 72 C C 2.504 177.316 174.990 -0.297 0.000 1.262 72 C CA 0.917 59.556 59.018 -0.631 0.000 1.733 72 C CB -1.768 25.134 27.740 -1.396 0.000 2.010 72 C HN 0.440 nan 8.230 nan 0.000 0.483 73 V N 2.205 121.959 119.914 -0.266 0.000 2.427 73 V HA 0.025 4.145 4.120 -0.001 0.000 0.248 73 V C 3.009 178.932 176.094 -0.286 0.000 1.051 73 V CA 2.305 64.468 62.300 -0.228 0.000 1.048 73 V CB -1.630 30.076 31.823 -0.195 0.000 0.666 73 V HN 0.692 nan 8.190 nan 0.000 0.456 74 G N -0.351 108.301 108.800 -0.248 0.000 2.408 74 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 74 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 74 G C 1.507 176.310 174.900 -0.162 0.000 1.150 74 G CA 0.681 45.633 45.100 -0.247 0.000 0.776 74 G HN 0.370 nan 8.290 nan 0.000 0.542 75 L N 0.441 121.615 121.223 -0.082 0.000 2.023 75 L HA 0.095 4.434 4.340 -0.001 0.000 0.205 75 L C 2.650 179.512 176.870 -0.013 0.000 1.073 75 L CA 1.680 56.519 54.840 -0.002 0.000 0.745 75 L CB -0.725 41.399 42.059 0.108 0.000 0.900 75 L HN 0.206 nan 8.230 nan 0.000 0.435 76 E N -0.171 120.010 120.200 -0.032 0.000 2.147 76 E HA -0.230 4.120 4.350 -0.001 0.000 0.199 76 E C 2.054 178.619 176.600 -0.059 0.000 1.005 76 E CA 1.444 57.819 56.400 -0.042 0.000 0.810 76 E CB -0.220 29.435 29.700 -0.076 0.000 0.736 76 E HN 0.428 nan 8.360 nan 0.000 0.460 77 A N -0.693 122.049 122.820 -0.130 0.000 2.168 77 A HA 0.122 4.441 4.320 -0.001 0.000 0.215 77 A C 2.017 179.585 177.584 -0.027 0.000 1.152 77 A CA 1.135 53.100 52.037 -0.120 0.000 0.716 77 A CB -0.357 18.394 19.000 -0.415 0.000 0.794 77 A HN 0.306 nan 8.150 nan 0.000 0.465 78 G N -0.362 108.427 108.800 -0.019 0.000 3.277 78 G HA2 0.458 4.417 3.960 -0.001 0.000 0.243 78 G HA3 0.458 4.417 3.960 -0.001 0.000 0.243 78 G C 0.376 175.294 174.900 0.029 0.000 1.107 78 G CA 0.465 45.577 45.100 0.020 0.000 0.771 78 G HN 0.648 nan 8.290 nan 0.000 0.544 79 I N -3.132 117.450 120.570 0.021 0.000 3.174 79 I HA 0.582 4.751 4.170 -0.001 0.000 0.313 79 I C -1.351 174.775 176.117 0.015 0.000 1.155 79 I CA -1.549 59.765 61.300 0.024 0.000 0.977 79 I CB 1.870 39.887 38.000 0.029 0.000 1.248 79 I HN -0.155 nan 8.210 nan 0.000 0.453 80 N N 2.657 121.364 118.700 0.012 0.000 2.495 80 N HA 0.418 5.157 4.740 -0.001 0.000 0.280 80 N C -2.093 173.405 175.510 -0.019 0.000 1.168 80 N CA -1.392 51.659 53.050 0.001 0.000 0.978 80 N CB 0.563 39.053 38.487 0.005 0.000 1.191 80 N HN 0.500 nan 8.380 nan 0.000 0.497 81 P HA -0.097 nan 4.420 nan 0.000 0.237 81 P C 0.752 178.003 177.300 -0.082 0.000 1.178 81 P CA 1.035 64.103 63.100 -0.053 0.000 0.766 81 P CB -0.098 31.573 31.700 -0.049 0.000 0.876 82 T N -5.060 109.452 114.554 -0.070 0.000 3.081 82 T HA 0.036 4.386 4.350 -0.001 0.000 0.255 82 T C 0.654 175.252 174.700 -0.171 0.000 1.113 82 T CA -0.047 61.994 62.100 -0.099 0.000 1.082 82 T CB -0.472 68.382 68.868 -0.023 0.000 0.939 82 T HN -0.061 nan 8.240 nan 0.000 0.506 83 D N 1.587 121.928 120.400 -0.099 0.000 2.344 83 D HA 0.210 4.850 4.640 -0.001 0.000 0.244 83 D C 0.089 176.308 176.300 -0.136 0.000 1.134 83 D CA -0.013 53.971 54.000 -0.027 0.000 0.930 83 D CB 0.562 41.383 40.800 0.036 0.000 1.175 83 D HN 0.428 nan 8.370 nan 0.000 0.437 84 H N 0.272 119.411 119.070 0.115 0.000 2.533 84 H HA 0.586 5.142 4.556 -0.001 0.000 0.343 84 H C -0.452 174.977 175.328 0.168 0.000 1.160 84 H CA -0.672 55.493 56.048 0.194 0.000 1.218 84 H CB 2.417 32.340 29.762 0.268 0.000 1.566 84 H HN 0.190 nan 8.280 nan 0.000 0.522 85 L N 3.030 124.447 121.223 0.323 0.000 2.445 85 L HA 0.570 4.909 4.340 -0.001 0.000 0.262 85 L C -1.674 175.346 176.870 0.250 0.000 0.974 85 L CA -0.621 54.357 54.840 0.231 0.000 0.822 85 L CB 2.434 44.601 42.059 0.179 0.000 1.339 85 L HN 0.624 nan 8.230 nan 0.000 0.409 86 I N 2.888 123.508 120.570 0.084 0.000 2.752 86 I HA 0.615 4.784 4.170 -0.001 0.000 0.295 86 I C -1.268 174.773 176.117 -0.127 0.000 1.219 86 I CA 0.155 61.431 61.300 -0.039 0.000 1.030 86 I CB 2.504 40.509 38.000 0.008 0.000 1.259 86 I HN 0.751 nan 8.210 nan 0.000 0.423 87 T N 3.762 118.209 114.554 -0.179 0.000 2.681 87 T HA 0.780 5.130 4.350 -0.001 0.000 0.296 87 T C -0.044 174.543 174.700 -0.188 0.000 1.157 87 T CA 0.355 62.328 62.100 -0.212 0.000 1.025 87 T CB 1.500 70.162 68.868 -0.343 0.000 1.441 87 T HN 0.775 nan 8.240 nan 0.000 0.504 88 A N 0.288 122.955 122.820 -0.254 0.000 3.037 88 A HA 0.453 4.772 4.320 -0.001 0.000 0.177 88 A C 0.636 178.033 177.584 -0.313 0.000 2.075 88 A CA 0.759 52.587 52.037 -0.349 0.000 0.991 88 A CB -0.828 17.778 19.000 -0.656 0.000 1.893 88 A HN 1.057 nan 8.150 nan 0.000 0.828 89 Y N -2.122 118.057 120.300 -0.201 0.000 2.524 89 Y HA 0.525 5.074 4.550 -0.001 0.000 0.266 89 Y C 0.980 176.744 175.900 -0.227 0.000 1.180 89 Y CA -0.202 57.759 58.100 -0.231 0.000 1.244 89 Y CB -0.173 38.054 38.460 -0.388 0.000 1.125 89 Y HN 0.324 nan 8.280 nan 0.000 0.524 90 R N 1.460 121.786 120.500 -0.290 0.000 3.752 90 R HA 0.607 4.946 4.340 -0.001 0.000 0.291 90 R C 0.205 176.475 176.300 -0.050 0.000 1.433 90 R CA 0.135 56.149 56.100 -0.144 0.000 1.518 90 R CB -0.111 30.076 30.300 -0.189 0.000 1.413 90 R HN 0.397 nan 8.270 nan 0.000 0.676 91 A N 0.336 123.158 122.820 0.003 0.000 2.390 91 A HA 0.125 4.445 4.320 -0.001 0.000 0.232 91 A C 0.794 178.556 177.584 0.297 0.000 1.233 91 A CA -0.117 52.066 52.037 0.242 0.000 0.907 91 A CB -0.140 19.051 19.000 0.318 0.000 0.967 91 A HN 0.721 nan 8.150 nan 0.000 0.512 92 H N -0.488 118.651 119.070 0.114 0.000 2.387 92 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 92 H C 2.346 177.674 175.328 -0.000 0.000 1.090 92 H CA 0.725 56.805 56.048 0.054 0.000 1.332 92 H CB 0.191 29.968 29.762 0.024 0.000 1.386 92 H HN 0.518 nan 8.280 nan 0.000 0.516 93 G N 0.491 109.318 108.800 0.044 0.000 2.404 93 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.215 93 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.215 93 G C 1.197 175.985 174.900 -0.186 0.000 1.174 93 G CA 0.611 45.628 45.100 -0.139 0.000 0.780 93 G HN 0.223 nan 8.290 nan 0.000 0.537 94 F N 1.410 121.293 119.950 -0.112 0.000 2.084 94 F HA -0.015 4.512 4.527 -0.001 0.000 0.296 94 F C 3.138 178.582 175.800 -0.593 0.000 1.111 94 F CA 1.619 59.429 58.000 -0.317 0.000 1.224 94 F CB -1.050 37.777 39.000 -0.288 0.000 0.991 94 F HN 0.007 nan 8.300 nan 0.000 0.471 95 T N 0.556 114.872 114.554 -0.396 0.000 2.714 95 T HA -0.309 4.041 4.350 -0.001 0.000 0.268 95 T C 1.687 176.303 174.700 -0.140 0.000 1.036 95 T CA 1.908 63.795 62.100 -0.354 0.000 1.148 95 T CB -0.739 68.142 68.868 0.020 0.000 0.856 95 T HN 0.232 nan 8.240 nan 0.000 0.462 96 F N 2.048 121.890 119.950 -0.179 0.000 2.074 96 F HA -0.092 4.435 4.527 -0.001 0.000 0.293 96 F C 2.780 178.490 175.800 -0.150 0.000 1.116 96 F CA 1.833 59.751 58.000 -0.137 0.000 1.212 96 F CB -1.027 37.906 39.000 -0.110 0.000 0.998 96 F HN 0.210 nan 8.300 nan 0.000 0.471 97 T N -1.092 113.346 114.554 -0.193 0.000 2.897 97 T HA -0.186 4.164 4.350 -0.001 0.000 0.271 97 T C 1.744 176.272 174.700 -0.287 0.000 1.084 97 T CA 1.001 62.928 62.100 -0.288 0.000 1.123 97 T CB -0.535 68.235 68.868 -0.163 0.000 0.865 97 T HN 0.223 nan 8.240 nan 0.000 0.496 98 R N 0.869 121.199 120.500 -0.285 0.000 2.449 98 R HA 0.316 4.656 4.340 -0.001 0.000 0.262 98 R C 1.686 177.857 176.300 -0.216 0.000 1.006 98 R CA 0.548 56.505 56.100 -0.238 0.000 1.104 98 R CB -0.133 29.977 30.300 -0.316 0.000 1.206 98 R HN 0.680 nan 8.270 nan 0.000 0.538 99 G N 0.570 109.197 108.800 -0.288 0.000 2.175 99 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.244 99 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.244 99 G C -0.085 174.718 174.900 -0.161 0.000 0.982 99 G CA -0.427 44.532 45.100 -0.235 0.000 0.641 99 G HN 0.173 nan 8.290 nan 0.000 0.527 100 L N 2.164 123.316 121.223 -0.119 0.000 2.417 100 L HA 0.630 4.970 4.340 -0.001 0.000 0.268 100 L C 1.467 178.365 176.870 0.048 0.000 1.158 100 L CA 0.351 55.185 54.840 -0.011 0.000 0.819 100 L CB 1.327 43.413 42.059 0.043 0.000 1.112 100 L HN 0.572 nan 8.230 nan 0.000 0.458 101 S N 1.746 117.489 115.700 0.072 0.000 2.614 101 S HA 0.245 4.715 4.470 -0.001 0.000 0.265 101 S C 1.138 175.845 174.600 0.179 0.000 1.303 101 S CA -0.641 57.634 58.200 0.126 0.000 1.000 101 S CB 0.991 64.217 63.200 0.044 0.000 0.935 101 S HN 0.332 nan 8.310 nan 0.000 0.551 102 V N 1.981 122.000 119.914 0.174 0.000 2.515 102 V HA -0.084 4.036 4.120 -0.001 0.000 0.250 102 V C 2.838 178.968 176.094 0.060 0.000 1.058 102 V CA 1.805 64.147 62.300 0.069 0.000 1.064 102 V CB -1.148 30.658 31.823 -0.027 0.000 0.675 102 V HN 0.830 nan 8.190 nan 0.000 0.461 103 R N 0.223 120.754 120.500 0.051 0.000 2.091 103 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 103 R C 2.352 178.756 176.300 0.173 0.000 1.136 103 R CA 1.937 58.087 56.100 0.083 0.000 0.959 103 R CB -0.224 29.981 30.300 -0.158 0.000 0.856 103 R HN 0.660 nan 8.270 nan 0.000 0.437 104 E N -0.046 120.220 120.200 0.110 0.000 2.072 104 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 104 E C 1.997 178.660 176.600 0.104 0.000 0.982 104 E CA 1.084 57.560 56.400 0.126 0.000 0.803 104 E CB -0.060 29.696 29.700 0.094 0.000 0.755 104 E HN 0.352 nan 8.360 nan 0.000 0.453 105 I N 1.104 121.719 120.570 0.075 0.000 2.226 105 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 105 I C 2.346 178.452 176.117 -0.019 0.000 1.100 105 I CA 1.092 62.402 61.300 0.017 0.000 1.374 105 I CB -0.253 37.742 38.000 -0.010 0.000 1.057 105 I HN 0.121 nan 8.210 nan 0.000 0.413 106 L N 0.500 121.735 121.223 0.020 0.000 2.095 106 L HA -0.086 4.254 4.340 -0.001 0.000 0.204 106 L C 2.890 179.781 176.870 0.034 0.000 1.080 106 L CA 1.071 55.917 54.840 0.011 0.000 0.759 106 L CB -0.663 41.418 42.059 0.036 0.000 0.914 106 L HN 0.182 nan 8.230 nan 0.000 0.439 107 A N -0.090 122.786 122.820 0.093 0.000 1.978 107 A HA -0.268 4.052 4.320 -0.001 0.000 0.220 107 A C 2.145 179.751 177.584 0.036 0.000 1.170 107 A CA 1.965 54.032 52.037 0.050 0.000 0.636 107 A CB -0.431 18.647 19.000 0.131 0.000 0.810 107 A HN 0.373 nan 8.150 nan 0.000 0.448 108 E N 0.291 120.525 120.200 0.056 0.000 2.051 108 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 108 E C 1.875 178.498 176.600 0.039 0.000 0.991 108 E CA 1.292 57.726 56.400 0.057 0.000 0.799 108 E CB -0.413 29.333 29.700 0.076 0.000 0.748 108 E HN 0.609 nan 8.360 nan 0.000 0.449 109 L N 0.168 121.394 121.223 0.005 0.000 2.042 109 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 109 L C 2.261 179.149 176.870 0.029 0.000 1.076 109 L CA 1.844 56.690 54.840 0.011 0.000 0.749 109 L CB -0.956 41.083 42.059 -0.033 0.000 0.893 109 L HN 0.296 nan 8.230 nan 0.000 0.432 110 T N -2.707 111.852 114.554 0.009 0.000 3.148 110 T HA 0.211 4.560 4.350 -0.001 0.000 0.253 110 T C 1.183 175.876 174.700 -0.012 0.000 1.134 110 T CA 0.281 62.378 62.100 -0.005 0.000 1.051 110 T CB -0.133 68.716 68.868 -0.032 0.000 0.959 110 T HN 0.471 nan 8.240 nan 0.000 0.525 111 G N 2.572 111.375 108.800 0.005 0.000 2.381 111 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.281 111 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.281 111 G C -0.271 174.620 174.900 -0.015 0.000 0.984 111 G CA -0.541 44.563 45.100 0.006 0.000 1.339 111 G HN 0.539 nan 8.290 nan 0.000 0.485 112 R N 0.209 120.699 120.500 -0.016 0.000 2.912 112 R HA 0.448 4.788 4.340 -0.001 0.000 0.262 112 R C 1.583 177.878 176.300 -0.009 0.000 1.057 112 R CA -0.509 55.566 56.100 -0.041 0.000 0.981 112 R CB 0.725 30.962 30.300 -0.105 0.000 1.201 112 R HN 0.476 nan 8.270 nan 0.000 0.484 113 K N -0.206 120.187 120.400 -0.011 0.000 2.147 113 K HA -0.055 4.265 4.320 -0.001 0.000 0.205 113 K C 1.420 178.061 176.600 0.068 0.000 1.049 113 K CA 1.850 58.152 56.287 0.026 0.000 0.936 113 K CB -0.210 32.303 32.500 0.022 0.000 0.722 113 K HN 0.673 nan 8.250 nan 0.000 0.446 114 G N 1.626 110.477 108.800 0.085 0.000 2.776 114 G HA2 0.040 4.000 3.960 -0.001 0.000 0.209 114 G HA3 0.040 4.000 3.960 -0.001 0.000 0.209 114 G C 0.619 175.636 174.900 0.195 0.000 1.145 114 G CA 0.181 45.403 45.100 0.203 0.000 0.791 114 G HN 0.447 nan 8.290 nan 0.000 0.530 115 G N -0.828 108.047 108.800 0.125 0.000 2.606 115 G HA2 0.242 4.201 3.960 -0.001 0.000 0.252 115 G HA3 0.242 4.201 3.960 -0.001 0.000 0.252 115 G C 1.397 176.365 174.900 0.112 0.000 1.206 115 G CA 0.181 45.352 45.100 0.119 0.000 0.861 115 G HN 0.488 nan 8.290 nan 0.000 0.561 116 C N -0.765 118.604 119.300 0.115 0.000 2.446 116 C HA 0.352 4.812 4.460 -0.001 0.000 0.279 116 C C 2.299 177.358 174.990 0.115 0.000 1.366 116 C CA 0.635 59.722 59.018 0.115 0.000 1.763 116 C CB -0.968 26.848 27.740 0.127 0.000 1.929 116 C HN 0.748 nan 8.230 nan 0.000 0.509 117 A N -0.274 122.621 122.820 0.126 0.000 2.708 117 A HA 0.444 4.763 4.320 -0.001 0.000 0.293 117 A C 0.939 178.572 177.584 0.081 0.000 1.303 117 A CA -0.306 51.799 52.037 0.114 0.000 0.949 117 A CB -0.691 18.416 19.000 0.180 0.000 1.121 117 A HN 0.626 nan 8.150 nan 0.000 0.542 118 K N -1.115 119.331 120.400 0.076 0.000 2.960 118 K HA -0.247 4.073 4.320 -0.001 0.000 0.259 118 K C 0.895 177.530 176.600 0.058 0.000 1.025 118 K CA 0.792 57.121 56.287 0.071 0.000 0.756 118 K CB -1.819 30.730 32.500 0.082 0.000 1.221 118 K HN 1.698 nan 8.250 nan 0.000 0.483 119 G N -0.218 108.620 108.800 0.064 0.000 2.176 119 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.252 119 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.252 119 G C 0.591 175.525 174.900 0.058 0.000 1.024 119 G CA 0.638 45.770 45.100 0.054 0.000 0.755 119 G HN 0.296 nan 8.290 nan 0.000 0.507 120 K N -0.521 119.926 120.400 0.078 0.000 2.354 120 K HA 0.201 4.521 4.320 -0.001 0.000 0.194 120 K C 2.208 178.883 176.600 0.125 0.000 1.038 120 K CA 0.911 57.243 56.287 0.075 0.000 1.052 120 K CB 0.707 33.245 32.500 0.063 0.000 0.861 120 K HN 0.420 nan 8.250 nan 0.000 0.535 121 G N 0.405 109.315 108.800 0.184 0.000 2.768 121 G HA2 0.266 4.226 3.960 -0.001 0.000 0.201 121 G HA3 0.266 4.226 3.960 -0.001 0.000 0.201 121 G C 0.691 175.782 174.900 0.319 0.000 1.089 121 G CA 0.487 45.782 45.100 0.325 0.000 0.787 121 G HN 0.388 nan 8.290 nan 0.000 0.547 122 G N 0.074 108.992 108.800 0.197 0.000 2.645 122 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.246 122 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.246 122 G C 1.163 176.157 174.900 0.156 0.000 1.322 122 G CA 0.620 45.813 45.100 0.155 0.000 0.898 122 G HN 1.054 nan 8.290 nan 0.000 0.573 123 S N -0.761 115.041 115.700 0.170 0.000 2.372 123 S HA -0.196 4.274 4.470 -0.001 0.000 0.227 123 S C 2.554 177.300 174.600 0.245 0.000 1.044 123 S CA 2.799 61.162 58.200 0.271 0.000 1.050 123 S CB -0.369 63.029 63.200 0.329 0.000 0.901 123 S HN 0.552 nan 8.310 nan 0.000 0.447 124 M N 0.179 119.803 119.600 0.041 0.000 2.447 124 M HA 0.055 4.535 4.480 -0.001 0.000 0.264 124 M C -0.063 176.083 176.300 -0.257 0.000 1.095 124 M CA 0.736 55.941 55.300 -0.158 0.000 1.125 124 M CB -0.119 32.242 32.600 -0.398 0.000 1.389 124 M HN 0.282 nan 8.290 nan 0.000 0.459 125 H N 0.786 119.961 119.070 0.175 0.000 2.439 125 H HA 0.497 5.053 4.556 -0.001 0.000 0.239 125 H C -0.756 174.660 175.328 0.148 0.000 1.432 125 H CA -0.082 56.048 56.048 0.138 0.000 1.373 125 H CB -0.130 29.814 29.762 0.303 0.000 1.463 125 H HN 0.254 nan 8.280 nan 0.000 0.530 126 M N 1.959 121.603 119.600 0.074 0.000 2.436 126 M HA 0.383 4.863 4.480 -0.001 0.000 0.331 126 M C -1.090 175.159 176.300 -0.085 0.000 1.135 126 M CA -0.714 54.683 55.300 0.162 0.000 0.987 126 M CB 1.829 34.571 32.600 0.236 0.000 1.687 126 M HN 0.215 nan 8.290 nan 0.000 0.445 127 Y N 0.543 120.960 120.300 0.195 0.000 2.524 127 Y HA 0.883 5.432 4.550 -0.001 0.000 0.344 127 Y C 0.041 176.060 175.900 0.198 0.000 1.012 127 Y CA -0.717 57.461 58.100 0.130 0.000 1.068 127 Y CB 2.062 40.540 38.460 0.030 0.000 1.249 127 Y HN 0.815 nan 8.280 nan 0.000 0.468 128 A N 0.964 123.979 122.820 0.324 0.000 2.506 128 A HA 0.656 4.975 4.320 -0.001 0.000 0.305 128 A C -1.632 176.004 177.584 0.087 0.000 1.166 128 A CA -1.019 51.135 52.037 0.195 0.000 0.638 128 A CB 0.983 20.088 19.000 0.175 0.000 1.336 128 A HN 0.444 nan 8.150 nan 0.000 0.493 129 K N 0.983 121.403 120.400 0.034 0.000 2.383 129 K HA 0.310 4.629 4.320 -0.001 0.000 0.286 129 K C 0.021 176.577 176.600 -0.072 0.000 1.051 129 K CA 0.839 57.114 56.287 -0.020 0.000 0.974 129 K CB -0.593 31.896 32.500 -0.019 0.000 0.968 129 K HN 0.593 nan 8.250 nan 0.000 0.475 130 N N 1.870 120.477 118.700 -0.156 0.000 2.661 130 N HA -0.280 4.460 4.740 -0.001 0.000 0.249 130 N C -1.248 174.130 175.510 -0.219 0.000 1.142 130 N CA 1.117 54.028 53.050 -0.230 0.000 0.727 130 N CB -1.463 36.862 38.487 -0.269 0.000 1.099 130 N HN 0.458 nan 8.380 nan 0.000 0.558 131 F N 0.370 120.038 119.950 -0.469 0.000 2.382 131 F HA 0.376 4.903 4.527 -0.001 0.000 0.361 131 F C 0.143 175.666 175.800 -0.462 0.000 1.109 131 F CA -1.240 56.548 58.000 -0.353 0.000 1.031 131 F CB 0.393 39.301 39.000 -0.152 0.000 1.234 131 F HN 0.040 nan 8.300 nan 0.000 0.445 132 Y N 4.334 124.351 120.300 -0.473 0.000 2.490 132 Y HA 0.357 4.906 4.550 -0.001 0.000 0.281 132 Y C 1.609 177.020 175.900 -0.814 0.000 1.174 132 Y CA 0.366 58.239 58.100 -0.378 0.000 1.295 132 Y CB -0.430 37.944 38.460 -0.143 0.000 1.062 132 Y HN 0.842 nan 8.280 nan 0.000 0.522 133 G N 0.133 107.875 108.800 -1.764 0.000 2.584 133 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.229 133 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.229 133 G C 0.168 174.622 174.900 -0.743 0.000 1.320 133 G CA -0.675 43.330 45.100 -1.825 0.000 0.891 133 G HN 0.620 nan 8.290 nan 0.000 0.573 134 G N 0.019 108.575 108.800 -0.406 0.000 2.367 134 G HA2 0.606 4.565 3.960 -0.001 0.000 0.314 134 G HA3 0.606 4.565 3.960 -0.001 0.000 0.314 134 G C -0.405 174.440 174.900 -0.092 0.000 1.130 134 G CA -0.202 44.809 45.100 -0.147 0.000 0.864 134 G HN 0.826 nan 8.290 nan 0.000 0.486 135 N N 0.327 119.023 118.700 -0.007 0.000 2.235 135 N HA 0.355 5.095 4.740 -0.001 0.000 0.293 135 N C 0.430 176.015 175.510 0.126 0.000 1.083 135 N CA -0.525 52.587 53.050 0.103 0.000 0.801 135 N CB 2.466 40.979 38.487 0.045 0.000 1.559 135 N HN 0.547 nan 8.380 nan 0.000 0.472 136 G N 0.356 109.267 108.800 0.184 0.000 3.020 136 G HA2 0.127 4.087 3.960 -0.001 0.000 0.217 136 G HA3 0.127 4.087 3.960 -0.001 0.000 0.217 136 G C 0.298 175.255 174.900 0.095 0.000 1.144 136 G CA 0.163 45.340 45.100 0.129 0.000 0.760 136 G HN 0.434 nan 8.290 nan 0.000 0.548 137 I N 2.592 123.223 120.570 0.101 0.000 2.307 137 I HA 0.219 4.388 4.170 -0.001 0.000 0.287 137 I C 0.359 176.506 176.117 0.049 0.000 1.054 137 I CA -1.276 60.062 61.300 0.063 0.000 1.218 137 I CB 0.788 38.823 38.000 0.058 0.000 1.398 137 I HN -0.291 nan 8.210 nan 0.000 0.475 138 V N 7.104 127.048 119.914 0.051 0.000 2.625 138 V HA 0.147 4.267 4.120 -0.001 0.000 0.305 138 V C 1.514 177.600 176.094 -0.013 0.000 1.055 138 V CA 1.833 64.157 62.300 0.039 0.000 1.209 138 V CB 0.153 32.005 31.823 0.048 0.000 0.877 138 V HN 1.123 nan 8.190 nan 0.000 0.489 139 G N 4.244 113.018 108.800 -0.045 0.000 2.336 139 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.233 139 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.233 139 G C 1.163 176.016 174.900 -0.077 0.000 1.053 139 G CA 0.703 45.744 45.100 -0.097 0.000 0.625 139 G HN 1.479 nan 8.290 nan 0.000 0.511 140 A N 0.786 123.585 122.820 -0.036 0.000 1.940 140 A HA -0.219 4.100 4.320 -0.001 0.000 0.221 140 A C 2.223 179.792 177.584 -0.025 0.000 1.190 140 A CA 3.104 55.129 52.037 -0.021 0.000 0.647 140 A CB -0.514 18.493 19.000 0.011 0.000 0.821 140 A HN 1.355 nan 8.150 nan 0.000 0.457 141 Q N -0.026 119.759 119.800 -0.025 0.000 2.472 141 Q HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 Q C 1.682 177.677 176.000 -0.008 0.000 0.958 141 Q CA 1.515 57.305 55.803 -0.022 0.000 0.932 141 Q CB -0.742 27.974 28.738 -0.037 0.000 1.007 141 Q HN 0.410 nan 8.270 nan 0.000 0.508 142 V N 2.045 121.944 119.914 -0.025 0.000 2.283 142 V HA -0.122 3.997 4.120 -0.001 0.000 0.243 142 V C -0.594 175.532 176.094 0.053 0.000 1.039 142 V CA 1.801 64.112 62.300 0.019 0.000 1.016 142 V CB -1.451 30.277 31.823 -0.157 0.000 0.650 142 V HN 0.303 nan 8.190 nan 0.000 0.449 143 P HA -0.085 nan 4.420 nan 0.000 0.219 143 P C 1.981 179.284 177.300 0.005 0.000 1.150 143 P CA 1.221 64.328 63.100 0.012 0.000 0.814 143 P CB -0.009 31.679 31.700 -0.019 0.000 0.787 144 L N -0.780 120.432 121.223 -0.019 0.000 2.012 144 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 144 L C 2.572 179.392 176.870 -0.084 0.000 1.073 144 L CA 2.165 56.974 54.840 -0.052 0.000 0.748 144 L CB -1.567 40.464 42.059 -0.047 0.000 0.891 144 L HN 0.102 nan 8.230 nan 0.000 0.431 145 G N -0.879 107.890 108.800 -0.052 0.000 2.432 145 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.219 145 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.219 145 G C 1.700 176.557 174.900 -0.072 0.000 1.135 145 G CA 0.725 45.785 45.100 -0.067 0.000 0.767 145 G HN 0.493 nan 8.290 nan 0.000 0.550 146 A N 0.672 123.494 122.820 0.003 0.000 2.015 146 A HA 0.215 4.535 4.320 -0.001 0.000 0.219 146 A C 2.593 180.184 177.584 0.011 0.000 1.163 146 A CA 1.901 53.952 52.037 0.024 0.000 0.646 146 A CB -0.653 18.439 19.000 0.154 0.000 0.806 146 A HN 0.458 nan 8.150 nan 0.000 0.448 147 G N -0.071 108.716 108.800 -0.021 0.000 2.408 147 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.215 147 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.215 147 G C 1.444 176.269 174.900 -0.125 0.000 1.156 147 G CA 0.896 45.970 45.100 -0.043 0.000 0.793 147 G HN 0.472 nan 8.290 nan 0.000 0.535 148 I N 1.439 121.892 120.570 -0.194 0.000 2.361 148 I HA -0.131 4.039 4.170 -0.001 0.000 0.251 148 I C 3.160 179.150 176.117 -0.212 0.000 1.133 148 I CA 0.891 62.015 61.300 -0.293 0.000 1.413 148 I CB -0.070 37.691 38.000 -0.399 0.000 1.073 148 I HN 0.222 nan 8.210 nan 0.000 0.424 149 A N 0.633 123.378 122.820 -0.125 0.000 1.968 149 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 149 A C 2.235 179.808 177.584 -0.019 0.000 1.169 149 A CA 1.056 53.051 52.037 -0.069 0.000 0.638 149 A CB -0.606 18.355 19.000 -0.065 0.000 0.812 149 A HN 0.372 nan 8.150 nan 0.000 0.446 150 L N -0.225 120.999 121.223 0.000 0.000 2.083 150 L HA -0.081 4.259 4.340 -0.001 0.000 0.209 150 L C 2.604 179.458 176.870 -0.026 0.000 1.083 150 L CA 2.045 56.902 54.840 0.027 0.000 0.752 150 L CB -0.567 41.510 42.059 0.030 0.000 0.899 150 L HN 0.335 nan 8.230 nan 0.000 0.433 151 A N -1.432 121.327 122.820 -0.102 0.000 1.898 151 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 151 A C 2.394 179.969 177.584 -0.015 0.000 1.181 151 A CA 1.543 53.514 52.037 -0.111 0.000 0.620 151 A CB -1.418 17.471 19.000 -0.185 0.000 0.819 151 A HN 0.609 nan 8.150 nan 0.000 0.442 152 C N -0.540 118.724 119.300 -0.060 0.000 2.359 152 C HA -0.185 4.275 4.460 -0.001 0.000 0.277 152 C C 2.699 177.719 174.990 0.051 0.000 1.192 152 C CA 1.618 60.633 59.018 -0.005 0.000 1.759 152 C CB -1.107 26.626 27.740 -0.012 0.000 2.038 152 C HN 0.735 nan 8.230 nan 0.000 0.448 153 K N -0.818 119.617 120.400 0.058 0.000 2.089 153 K HA -0.257 4.063 4.320 -0.001 0.000 0.210 153 K C 2.013 178.666 176.600 0.088 0.000 1.048 153 K CA 2.105 58.432 56.287 0.067 0.000 0.926 153 K CB -0.455 32.091 32.500 0.077 0.000 0.714 153 K HN 0.684 nan 8.250 nan 0.000 0.448 154 Y N 1.045 121.323 120.300 -0.037 0.000 2.373 154 Y HA -0.087 4.462 4.550 -0.001 0.000 0.293 154 Y C 1.449 177.329 175.900 -0.033 0.000 1.129 154 Y CA 1.363 59.436 58.100 -0.046 0.000 1.226 154 Y CB 0.169 38.593 38.460 -0.061 0.000 1.000 154 Y HN 0.198 nan 8.280 nan 0.000 0.549 155 N N 0.134 118.929 118.700 0.159 0.000 2.373 155 N HA 0.073 4.813 4.740 -0.001 0.000 0.181 155 N C 0.720 176.247 175.510 0.029 0.000 1.082 155 N CA 0.972 54.076 53.050 0.091 0.000 0.885 155 N CB -0.195 38.356 38.487 0.107 0.000 0.977 155 N HN 0.326 nan 8.380 nan 0.000 0.462 156 G N 1.986 110.798 108.800 0.021 0.000 2.290 156 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.270 156 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.270 156 G C 0.504 175.416 174.900 0.019 0.000 0.891 156 G CA 0.351 45.455 45.100 0.007 0.000 1.321 156 G HN 0.146 nan 8.290 nan 0.000 0.425 157 K N 0.471 120.893 120.400 0.037 0.000 2.520 157 K HA 0.159 4.479 4.320 -0.001 0.000 0.206 157 K C 0.737 177.364 176.600 0.045 0.000 1.122 157 K CA 0.079 56.392 56.287 0.043 0.000 1.045 157 K CB 0.556 33.095 32.500 0.064 0.000 0.932 157 K HN 0.470 nan 8.250 nan 0.000 0.571 158 D N 1.821 122.244 120.400 0.039 0.000 2.945 158 D HA -0.162 4.478 4.640 -0.001 0.000 0.225 158 D C -0.600 175.732 176.300 0.052 0.000 1.158 158 D CA 1.035 55.056 54.000 0.035 0.000 0.805 158 D CB -0.447 40.368 40.800 0.023 0.000 1.098 158 D HN 0.409 nan 8.370 nan 0.000 0.426 159 E N -0.515 119.733 120.200 0.080 0.000 2.318 159 E HA 0.459 4.809 4.350 -0.001 0.000 0.265 159 E C 0.669 177.334 176.600 0.109 0.000 1.069 159 E CA -0.694 55.777 56.400 0.119 0.000 0.893 159 E CB 1.823 31.650 29.700 0.213 0.000 1.076 159 E HN 0.148 nan 8.360 nan 0.000 0.414 160 V N -1.500 118.486 119.914 0.119 0.000 3.166 160 V HA 0.658 4.778 4.120 -0.001 0.000 0.317 160 V C -0.787 175.381 176.094 0.124 0.000 1.136 160 V CA -0.917 61.436 62.300 0.089 0.000 1.035 160 V CB 1.805 33.661 31.823 0.056 0.000 1.110 160 V HN 0.863 nan 8.190 nan 0.000 0.450 161 C N 2.788 122.122 119.300 0.058 0.000 2.455 161 C HA 0.812 5.271 4.460 -0.001 0.000 0.320 161 C C -0.778 174.215 174.990 0.005 0.000 1.226 161 C CA -0.463 58.593 59.018 0.065 0.000 1.569 161 C CB 0.341 28.078 27.740 -0.005 0.000 2.200 161 C HN 0.922 nan 8.230 nan 0.000 0.491 162 L N 5.076 126.319 121.223 0.032 0.000 2.272 162 L HA 0.480 4.819 4.340 -0.001 0.000 0.289 162 L C 0.558 177.411 176.870 -0.030 0.000 1.032 162 L CA 0.666 55.499 54.840 -0.011 0.000 0.810 162 L CB 1.668 43.729 42.059 0.002 0.000 1.205 162 L HN 0.749 nan 8.230 nan 0.000 0.422 163 T N 5.007 119.533 114.554 -0.046 0.000 2.821 163 T HA 0.583 4.932 4.350 -0.001 0.000 0.307 163 T C -0.331 174.407 174.700 0.062 0.000 1.034 163 T CA -0.356 61.751 62.100 0.012 0.000 0.953 163 T CB 0.371 69.267 68.868 0.047 0.000 0.968 163 T HN 0.088 nan 8.240 nan 0.000 0.462 164 L N 4.948 126.144 121.223 -0.046 0.000 2.295 164 L HA 0.633 4.972 4.340 -0.001 0.000 0.285 164 L C -0.422 176.400 176.870 -0.080 0.000 1.035 164 L CA -0.690 54.057 54.840 -0.154 0.000 0.806 164 L CB 0.551 42.435 42.059 -0.291 0.000 1.214 164 L HN 0.647 nan 8.230 nan 0.000 0.426 165 Y N 0.502 120.726 120.300 -0.126 0.000 2.638 165 Y HA 0.944 5.494 4.550 -0.001 0.000 0.339 165 Y C 0.209 175.992 175.900 -0.195 0.000 1.084 165 Y CA -1.564 56.433 58.100 -0.172 0.000 1.068 165 Y CB 0.893 39.264 38.460 -0.147 0.000 1.294 165 Y HN 0.548 nan 8.280 nan 0.000 0.480 166 G N 0.127 108.882 108.800 -0.076 0.000 2.488 166 G HA2 0.288 4.247 3.960 -0.001 0.000 0.318 166 G HA3 0.288 4.247 3.960 -0.001 0.000 0.318 166 G C 0.064 174.863 174.900 -0.168 0.000 1.188 166 G CA -0.247 44.746 45.100 -0.178 0.000 0.944 166 G HN 0.858 nan 8.290 nan 0.000 0.495 167 D N 0.440 120.647 120.400 -0.322 0.000 2.160 167 D HA -0.202 4.438 4.640 -0.001 0.000 0.189 167 D C 2.247 178.449 176.300 -0.162 0.000 1.003 167 D CA 1.792 55.505 54.000 -0.478 0.000 0.846 167 D CB -1.164 39.392 40.800 -0.406 0.000 0.949 167 D HN 0.534 nan 8.370 nan 0.000 0.446 168 G N 0.522 109.277 108.800 -0.075 0.000 2.499 168 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.221 168 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.221 168 G C 1.647 176.554 174.900 0.011 0.000 1.109 168 G CA 1.294 46.392 45.100 -0.004 0.000 0.749 168 G HN 0.611 nan 8.290 nan 0.000 0.568 169 A N 0.216 123.037 122.820 0.001 0.000 2.218 169 A HA 0.636 4.955 4.320 -0.001 0.000 0.209 169 A C 2.336 179.898 177.584 -0.037 0.000 1.168 169 A CA 1.145 53.177 52.037 -0.009 0.000 0.804 169 A CB -0.067 18.932 19.000 -0.002 0.000 0.834 169 A HN 0.585 nan 8.150 nan 0.000 0.482 170 A N 0.044 122.883 122.820 0.031 0.000 2.235 170 A HA 0.061 4.380 4.320 -0.001 0.000 0.208 170 A C 0.858 178.497 177.584 0.091 0.000 1.172 170 A CA 0.476 52.543 52.037 0.050 0.000 0.786 170 A CB -0.268 18.878 19.000 0.243 0.000 0.804 170 A HN 0.426 nan 8.150 nan 0.000 0.479 171 N N 0.302 119.062 118.700 0.100 0.000 2.351 171 N HA 0.070 4.810 4.740 -0.001 0.000 0.254 171 N C -0.603 174.972 175.510 0.108 0.000 1.241 171 N CA -0.008 53.148 53.050 0.176 0.000 0.883 171 N CB 0.576 39.136 38.487 0.121 0.000 1.202 171 N HN 0.389 nan 8.380 nan 0.000 0.512 172 Q N 0.035 119.845 119.800 0.018 0.000 2.274 172 Q HA 0.254 4.594 4.340 -0.001 0.000 0.256 172 Q C 1.275 177.286 176.000 0.018 0.000 0.927 172 Q CA -0.273 55.517 55.803 -0.022 0.000 0.939 172 Q CB 1.715 30.395 28.738 -0.097 0.000 1.201 172 Q HN 0.321 nan 8.270 nan 0.000 0.426 173 G N 3.488 112.311 108.800 0.040 0.000 2.624 173 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.221 173 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.221 173 G C 1.109 176.024 174.900 0.026 0.000 1.169 173 G CA 1.603 46.739 45.100 0.059 0.000 0.771 173 G HN 0.763 nan 8.290 nan 0.000 0.598 174 Q N -0.032 119.727 119.800 -0.069 0.000 2.167 174 Q HA 0.060 4.400 4.340 -0.001 0.000 0.202 174 Q C 2.529 178.379 176.000 -0.250 0.000 0.970 174 Q CA 1.066 56.798 55.803 -0.118 0.000 0.855 174 Q CB -0.439 28.240 28.738 -0.099 0.000 0.911 174 Q HN 0.533 nan 8.270 nan 0.000 0.438 175 I N 0.605 120.931 120.570 -0.406 0.000 2.113 175 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 175 I C 1.919 177.406 176.117 -1.051 0.000 1.064 175 I CA 1.673 62.465 61.300 -0.846 0.000 1.320 175 I CB -0.374 36.939 38.000 -1.146 0.000 1.028 175 I HN 0.134 nan 8.210 nan 0.000 0.406 176 F N 0.861 120.448 119.950 -0.606 0.000 2.269 176 F HA -0.173 4.353 4.527 -0.001 0.000 0.301 176 F C 2.401 178.068 175.800 -0.221 0.000 1.082 176 F CA 1.190 58.947 58.000 -0.406 0.000 1.360 176 F CB -0.514 38.382 39.000 -0.173 0.000 1.041 176 F HN 0.130 nan 8.300 nan 0.000 0.512 177 E N -0.051 120.111 120.200 -0.063 0.000 2.216 177 E HA -0.053 4.297 4.350 -0.001 0.000 0.192 177 E C 2.352 178.895 176.600 -0.094 0.000 0.988 177 E CA 0.675 57.048 56.400 -0.046 0.000 0.834 177 E CB -0.198 29.476 29.700 -0.043 0.000 0.772 177 E HN 0.378 nan 8.360 nan 0.000 0.479 178 A N 0.730 123.434 122.820 -0.193 0.000 1.897 178 A HA -0.158 4.162 4.320 -0.001 0.000 0.215 178 A C 1.660 179.242 177.584 -0.004 0.000 1.181 178 A CA 0.979 52.956 52.037 -0.099 0.000 0.620 178 A CB -0.556 18.371 19.000 -0.121 0.000 0.821 178 A HN 0.188 nan 8.150 nan 0.000 0.443 179 Y N 0.263 120.393 120.300 -0.284 0.000 2.145 179 Y HA -0.208 4.341 4.550 -0.001 0.000 0.286 179 Y C 2.399 178.391 175.900 0.154 0.000 1.145 179 Y CA 1.098 59.064 58.100 -0.224 0.000 1.148 179 Y CB -1.187 37.063 38.460 -0.351 0.000 0.981 179 Y HN 0.510 nan 8.280 nan 0.000 0.507 180 N N -0.124 118.767 118.700 0.318 0.000 2.058 180 N HA -0.186 4.553 4.740 -0.001 0.000 0.191 180 N C 1.778 177.248 175.510 -0.067 0.000 1.037 180 N CA 1.676 54.867 53.050 0.235 0.000 0.848 180 N CB -0.336 38.236 38.487 0.142 0.000 1.021 180 N HN 0.236 nan 8.380 nan 0.000 0.422 181 M N -0.349 119.120 119.600 -0.218 0.000 2.159 181 M HA -0.080 4.399 4.480 -0.001 0.000 0.263 181 M C 2.089 178.156 176.300 -0.389 0.000 1.063 181 M CA 1.526 56.448 55.300 -0.629 0.000 1.110 181 M CB -0.199 31.897 32.600 -0.839 0.000 1.374 181 M HN 0.334 nan 8.290 nan 0.000 0.411 182 A N 0.148 122.979 122.820 0.019 0.000 1.933 182 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 182 A C 2.310 179.992 177.584 0.163 0.000 1.175 182 A CA 1.879 54.029 52.037 0.188 0.000 0.628 182 A CB -0.861 18.412 19.000 0.454 0.000 0.814 182 A HN 0.499 nan 8.150 nan 0.000 0.444 183 A N -0.567 122.355 122.820 0.171 0.000 1.855 183 A HA 0.039 4.359 4.320 -0.001 0.000 0.215 183 A C 2.056 179.641 177.584 0.002 0.000 1.191 183 A CA 1.569 53.688 52.037 0.138 0.000 0.613 183 A CB -0.750 18.360 19.000 0.185 0.000 0.829 183 A HN 0.504 nan 8.150 nan 0.000 0.442 184 L N -1.096 120.042 121.223 -0.142 0.000 1.991 184 L HA -0.213 4.127 4.340 -0.001 0.000 0.221 184 L C 2.004 178.911 176.870 0.061 0.000 1.079 184 L CA 1.992 56.732 54.840 -0.167 0.000 0.778 184 L CB -0.660 41.136 42.059 -0.438 0.000 0.893 184 L HN 0.673 nan 8.230 nan 0.000 0.437 185 W N -0.462 120.866 121.300 0.047 0.000 3.290 185 W HA 0.210 4.869 4.660 -0.001 0.000 0.287 185 W C 0.754 177.300 176.519 0.045 0.000 1.288 185 W CA -0.368 57.002 57.345 0.041 0.000 1.725 185 W CB -0.991 28.496 29.460 0.045 0.000 1.103 185 W HN 0.150 nan 8.180 nan 0.000 0.670 186 K N 0.327 120.859 120.400 0.221 0.000 3.419 186 K HA -0.205 4.115 4.320 -0.001 0.000 0.272 186 K C -0.208 176.487 176.600 0.158 0.000 0.973 186 K CA 0.289 56.672 56.287 0.160 0.000 0.749 186 K CB -1.921 30.646 32.500 0.112 0.000 1.403 186 K HN 0.094 nan 8.250 nan 0.000 0.456 187 L N 1.318 122.646 121.223 0.175 0.000 2.371 187 L HA 0.286 4.626 4.340 -0.001 0.000 0.272 187 L C -1.365 175.549 176.870 0.073 0.000 1.124 187 L CA -2.074 52.845 54.840 0.131 0.000 0.816 187 L CB 0.425 42.568 42.059 0.140 0.000 1.129 187 L HN 0.031 nan 8.230 nan 0.000 0.448 188 P HA 0.046 nan 4.420 nan 0.000 0.237 188 P C -0.676 176.611 177.300 -0.021 0.000 1.788 188 P CA -0.142 62.974 63.100 0.028 0.000 1.061 188 P CB 0.065 31.783 31.700 0.030 0.000 1.967 189 C N 4.640 123.892 119.300 -0.080 0.000 2.379 189 C HA 0.581 5.040 4.460 -0.001 0.000 0.323 189 C C -0.117 174.704 174.990 -0.282 0.000 1.262 189 C CA -0.901 57.965 59.018 -0.255 0.000 1.581 189 C CB -0.047 27.414 27.740 -0.465 0.000 2.221 189 C HN 0.374 nan 8.230 nan 0.000 0.497 190 I N 6.381 126.816 120.570 -0.224 0.000 2.371 190 I HA 0.298 4.468 4.170 -0.001 0.000 0.282 190 I C -0.732 175.340 176.117 -0.075 0.000 1.031 190 I CA -0.138 61.101 61.300 -0.102 0.000 1.180 190 I CB 0.423 38.412 38.000 -0.018 0.000 1.336 190 I HN 0.490 nan 8.210 nan 0.000 0.467 191 F N 6.960 126.978 119.950 0.112 0.000 2.466 191 F HA 0.331 4.857 4.527 -0.001 0.000 0.363 191 F C 0.475 176.314 175.800 0.064 0.000 1.109 191 F CA -0.072 58.040 58.000 0.186 0.000 1.161 191 F CB 0.271 39.475 39.000 0.340 0.000 1.117 191 F HN 0.252 nan 8.300 nan 0.000 0.539 192 I N 3.973 124.590 120.570 0.078 0.000 2.355 192 I HA 0.190 4.359 4.170 -0.001 0.000 0.288 192 I C -0.646 175.130 176.117 -0.569 0.000 0.999 192 I CA -0.598 60.612 61.300 -0.150 0.000 1.163 192 I CB 1.469 39.400 38.000 -0.115 0.000 1.316 192 I HN 0.499 nan 8.210 nan 0.000 0.454 193 C N 6.972 125.940 119.300 -0.553 0.000 2.246 193 C HA 0.242 4.702 4.460 -0.001 0.000 0.329 193 C C 0.629 175.386 174.990 -0.388 0.000 1.221 193 C CA -0.440 58.145 59.018 -0.722 0.000 1.697 193 C CB -0.628 26.859 27.740 -0.421 0.000 2.312 193 C HN 0.701 nan 8.230 nan 0.000 0.509 194 E N 4.227 124.205 120.200 -0.370 0.000 1.865 194 E HA 0.020 4.370 4.350 -0.001 0.000 0.269 194 E C -0.118 176.336 176.600 -0.243 0.000 1.177 194 E CA 0.071 56.335 56.400 -0.227 0.000 0.932 194 E CB 0.178 29.770 29.700 -0.180 0.000 1.066 194 E HN 0.608 nan 8.360 nan 0.000 0.405 195 N N 3.607 122.183 118.700 -0.206 0.000 2.602 195 N HA -0.006 4.733 4.740 -0.001 0.000 0.238 195 N C -0.516 174.922 175.510 -0.120 0.000 1.084 195 N CA -0.508 52.421 53.050 -0.202 0.000 0.952 195 N CB 0.136 38.555 38.487 -0.112 0.000 1.244 195 N HN 0.187 nan 8.380 nan 0.000 0.512 196 N N 3.602 122.212 118.700 -0.150 0.000 2.623 196 N HA 0.069 4.808 4.740 -0.001 0.000 0.263 196 N C -0.143 175.245 175.510 -0.202 0.000 1.218 196 N CA -0.331 52.618 53.050 -0.168 0.000 0.949 196 N CB -0.174 38.200 38.487 -0.188 0.000 1.270 196 N HN 0.326 nan 8.380 nan 0.000 0.507 207 A N 0.727 123.573 122.820 0.043 0.000 2.508 207 A HA 0.699 5.019 4.320 -0.001 0.000 0.250 207 A C 0.057 177.674 177.584 0.055 0.000 1.208 207 A CA 0.619 52.682 52.037 0.044 0.000 0.960 207 A CB 0.586 19.613 19.000 0.045 0.000 1.099 207 A HN 0.382 nan 8.150 nan 0.000 0.542 208 A N -0.259 122.597 122.820 0.060 0.000 2.304 208 A HA 0.683 5.002 4.320 -0.001 0.000 0.314 208 A C 1.098 178.685 177.584 0.004 0.000 1.187 208 A CA 0.163 52.232 52.037 0.053 0.000 0.810 208 A CB 0.820 19.879 19.000 0.099 0.000 1.183 208 A HN 0.987 nan 8.150 nan 0.000 0.487 209 A N 1.882 124.697 122.820 -0.008 0.000 1.940 209 A HA 0.157 4.476 4.320 -0.001 0.000 0.219 209 A C 1.408 178.961 177.584 -0.052 0.000 1.176 209 A CA 2.011 54.032 52.037 -0.028 0.000 0.631 209 A CB -0.231 18.750 19.000 -0.032 0.000 0.814 209 A HN 1.501 nan 8.150 nan 0.000 0.446 210 S N -1.155 114.500 115.700 -0.074 0.000 2.521 210 S HA 0.458 4.927 4.470 -0.001 0.000 0.295 210 S C 0.018 174.467 174.600 -0.251 0.000 1.098 210 S CA 0.165 58.285 58.200 -0.133 0.000 0.999 210 S CB 1.485 64.603 63.200 -0.135 0.000 1.034 210 S HN 0.579 nan 8.310 nan 0.000 0.483 211 T N 0.579 114.950 114.554 -0.305 0.000 3.268 211 T HA 0.379 4.728 4.350 -0.001 0.000 0.258 211 T C -0.739 173.643 174.700 -0.530 0.000 0.966 211 T CA -0.540 61.228 62.100 -0.553 0.000 0.952 211 T CB -0.216 68.519 68.868 -0.221 0.000 1.132 211 T HN 0.409 nan 8.240 nan 0.000 0.536 212 D N 1.142 121.256 120.400 -0.476 0.000 2.514 212 D HA 0.307 4.946 4.640 -0.001 0.000 0.267 212 D C 0.214 176.361 176.300 -0.256 0.000 1.165 212 D CA -0.685 53.156 54.000 -0.265 0.000 0.958 212 D CB 0.213 40.854 40.800 -0.264 0.000 0.992 212 D HN 0.334 nan 8.370 nan 0.000 0.506 213 Y N 0.289 120.647 120.300 0.097 0.000 2.333 213 Y HA -0.233 4.316 4.550 -0.001 0.000 0.290 213 Y C 2.015 177.956 175.900 0.068 0.000 1.144 213 Y CA 0.829 58.978 58.100 0.081 0.000 1.228 213 Y CB -0.649 37.867 38.460 0.093 0.000 0.985 213 Y HN 0.448 nan 8.280 nan 0.000 0.542 214 Y N -0.627 119.689 120.300 0.027 0.000 2.616 214 Y HA 0.132 4.682 4.550 -0.001 0.000 0.296 214 Y C 1.262 177.069 175.900 -0.154 0.000 1.154 214 Y CA 0.005 58.088 58.100 -0.029 0.000 1.325 214 Y CB -0.676 37.778 38.460 -0.011 0.000 1.007 214 Y HN -0.065 nan 8.280 nan 0.000 0.542 215 K N -0.039 119.968 120.400 -0.655 0.000 2.358 215 K HA 0.183 4.503 4.320 -0.001 0.000 0.200 215 K C 1.410 177.686 176.600 -0.539 0.000 1.030 215 K CA -0.230 55.487 56.287 -0.950 0.000 1.097 215 K CB 0.322 32.119 32.500 -1.173 0.000 0.862 215 K HN 0.064 nan 8.250 nan 0.000 0.534 216 R N 0.142 120.458 120.500 -0.306 0.000 2.280 216 R HA -0.003 4.336 4.340 -0.001 0.000 0.207 216 R C 1.837 177.924 176.300 -0.354 0.000 1.043 216 R CA 0.642 56.653 56.100 -0.148 0.000 1.006 216 R CB -0.381 29.968 30.300 0.082 0.000 0.885 216 R HN 0.259 nan 8.270 nan 0.000 0.467 217 G N 0.920 109.324 108.800 -0.659 0.000 2.470 217 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.220 217 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.220 217 G C 0.618 175.010 174.900 -0.847 0.000 1.121 217 G CA 0.928 45.394 45.100 -1.056 0.000 0.766 217 G HN 0.340 nan 8.290 nan 0.000 0.553 218 D N 0.172 120.292 120.400 -0.466 0.000 4.516 218 D HA -0.307 4.333 4.640 -0.001 0.000 0.194 218 D C 1.523 177.718 176.300 -0.176 0.000 0.740 218 D CA 2.340 56.163 54.000 -0.296 0.000 1.703 218 D CB -1.773 38.798 40.800 -0.381 0.000 1.032 218 D HN 0.613 nan 8.370 nan 0.000 0.438 219 F N 0.960 120.925 119.950 0.025 0.000 2.615 219 F HA 0.415 4.941 4.527 -0.001 0.000 0.297 219 F C 1.347 177.151 175.800 0.006 0.000 1.124 219 F CA -0.260 57.747 58.000 0.012 0.000 1.451 219 F CB -0.462 38.548 39.000 0.016 0.000 1.103 219 F HN 0.068 nan 8.300 nan 0.000 0.569 220 I N 4.663 125.188 120.570 -0.075 0.000 2.337 220 I HA 0.208 4.378 4.170 -0.001 0.000 0.291 220 I C -1.988 174.132 176.117 0.005 0.000 1.046 220 I CA -2.086 59.236 61.300 0.036 0.000 1.324 220 I CB 0.684 38.630 38.000 -0.091 0.000 1.409 220 I HN -0.174 nan 8.210 nan 0.000 0.494 221 P HA 0.217 nan 4.420 nan 0.000 0.270 221 P C -0.190 177.133 177.300 0.039 0.000 1.223 221 P CA -0.009 63.098 63.100 0.012 0.000 0.785 221 P CB 1.008 32.693 31.700 -0.025 0.000 0.923 222 G N 0.263 109.142 108.800 0.133 0.000 2.677 222 G HA2 0.665 4.625 3.960 -0.001 0.000 0.291 222 G HA3 0.665 4.625 3.960 -0.001 0.000 0.291 222 G C -1.478 173.597 174.900 0.291 0.000 1.435 222 G CA -0.897 44.315 45.100 0.186 0.000 0.826 222 G HN 0.642 nan 8.290 nan 0.000 0.491 223 L N -1.934 119.421 121.223 0.220 0.000 2.415 223 L HA 0.927 5.266 4.340 -0.001 0.000 0.256 223 L C -0.708 176.095 176.870 -0.112 0.000 1.010 223 L CA -1.355 53.531 54.840 0.077 0.000 0.826 223 L CB 2.571 44.634 42.059 0.007 0.000 1.405 223 L HN 0.607 nan 8.230 nan 0.000 0.410 224 R N 1.390 121.648 120.500 -0.404 0.000 2.437 224 R HA 0.815 5.154 4.340 -0.001 0.000 0.310 224 R C -1.738 174.420 176.300 -0.237 0.000 0.955 224 R CA -0.469 55.377 56.100 -0.425 0.000 0.851 224 R CB 2.087 31.887 30.300 -0.834 0.000 1.161 224 R HN 0.659 nan 8.270 nan 0.000 0.446 225 V N 2.659 122.489 119.914 -0.141 0.000 2.864 225 V HA 0.207 4.327 4.120 -0.001 0.000 0.314 225 V C -0.559 175.492 176.094 -0.072 0.000 1.073 225 V CA -0.905 61.337 62.300 -0.096 0.000 0.956 225 V CB 1.958 33.742 31.823 -0.066 0.000 1.023 225 V HN 0.737 nan 8.190 nan 0.000 0.435 226 D N 2.485 122.849 120.400 -0.060 0.000 2.344 226 D HA 0.230 4.869 4.640 -0.001 0.000 0.253 226 D C 0.998 177.274 176.300 -0.041 0.000 1.255 226 D CA 0.282 54.256 54.000 -0.043 0.000 0.894 226 D CB 1.452 42.230 40.800 -0.037 0.000 1.067 226 D HN 0.721 nan 8.370 nan 0.000 0.492 227 G N 3.416 112.194 108.800 -0.036 0.000 3.088 227 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.212 227 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.212 227 G C 1.161 176.031 174.900 -0.049 0.000 1.173 227 G CA -0.055 45.019 45.100 -0.044 0.000 0.779 227 G HN 0.430 nan 8.290 nan 0.000 0.540 228 M N 0.238 119.815 119.600 -0.038 0.000 2.509 228 M HA 0.178 4.658 4.480 -0.001 0.000 0.250 228 M C 0.082 176.355 176.300 -0.045 0.000 1.132 228 M CA 0.226 55.502 55.300 -0.040 0.000 1.080 228 M CB 0.027 32.615 32.600 -0.021 0.000 1.408 228 M HN 0.001 nan 8.290 nan 0.000 0.484 229 D N 1.867 122.239 120.400 -0.046 0.000 2.467 229 D HA 0.143 4.783 4.640 -0.001 0.000 0.220 229 D C 0.966 177.228 176.300 -0.062 0.000 1.103 229 D CA -0.144 53.826 54.000 -0.051 0.000 0.886 229 D CB 1.055 41.829 40.800 -0.042 0.000 1.025 229 D HN 0.244 nan 8.370 nan 0.000 0.514 230 I N 3.335 123.861 120.570 -0.072 0.000 2.730 230 I HA -0.226 3.944 4.170 -0.001 0.000 0.266 230 I C 0.898 176.963 176.117 -0.086 0.000 1.228 230 I CA 1.262 62.504 61.300 -0.097 0.000 1.445 230 I CB 0.234 38.175 38.000 -0.099 0.000 1.102 230 I HN 0.437 nan 8.210 nan 0.000 0.464 231 L N -0.969 120.218 121.223 -0.059 0.000 2.357 231 L HA -0.044 4.296 4.340 -0.001 0.000 0.211 231 L C 2.355 179.214 176.870 -0.019 0.000 1.075 231 L CA 0.487 55.308 54.840 -0.032 0.000 0.830 231 L CB -0.222 41.809 42.059 -0.046 0.000 0.996 231 L HN 0.382 nan 8.230 nan 0.000 0.467 232 C N -0.777 118.506 119.300 -0.029 0.000 2.457 232 C HA -0.069 4.390 4.460 -0.001 0.000 0.278 232 C C 2.728 177.702 174.990 -0.028 0.000 1.309 232 C CA 0.083 59.085 59.018 -0.027 0.000 1.735 232 C CB -0.403 27.315 27.740 -0.038 0.000 1.992 232 C HN 0.290 nan 8.230 nan 0.000 0.493 233 V N 1.455 121.345 119.914 -0.041 0.000 2.490 233 V HA -0.197 3.923 4.120 -0.001 0.000 0.250 233 V C 2.656 178.731 176.094 -0.032 0.000 1.061 233 V CA 2.090 64.366 62.300 -0.040 0.000 1.064 233 V CB -0.818 30.969 31.823 -0.060 0.000 0.670 233 V HN 0.573 nan 8.190 nan 0.000 0.461 234 R N -0.099 120.375 120.500 -0.043 0.000 2.100 234 R HA -0.106 4.234 4.340 -0.001 0.000 0.220 234 R C 2.276 178.590 176.300 0.024 0.000 1.091 234 R CA 1.063 57.145 56.100 -0.031 0.000 0.986 234 R CB -0.121 30.144 30.300 -0.057 0.000 0.888 234 R HN 0.357 nan 8.270 nan 0.000 0.444 235 E N 1.164 121.382 120.200 0.030 0.000 2.031 235 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 235 E C 1.826 178.475 176.600 0.082 0.000 0.994 235 E CA 1.778 58.211 56.400 0.054 0.000 0.800 235 E CB -0.495 29.222 29.700 0.028 0.000 0.752 235 E HN 0.429 nan 8.360 nan 0.000 0.447 236 A N -0.078 122.771 122.820 0.048 0.000 1.892 236 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 236 A C 2.505 180.183 177.584 0.157 0.000 1.188 236 A CA 2.567 54.656 52.037 0.087 0.000 0.631 236 A CB -1.194 17.822 19.000 0.026 0.000 0.822 236 A HN 0.358 nan 8.150 nan 0.000 0.447 237 T N -0.218 114.391 114.554 0.091 0.000 2.684 237 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 237 T C 2.045 176.806 174.700 0.102 0.000 1.036 237 T CA 1.475 63.624 62.100 0.082 0.000 1.148 237 T CB -0.301 68.592 68.868 0.043 0.000 0.863 237 T HN 0.458 nan 8.240 nan 0.000 0.436 238 R N 0.171 120.735 120.500 0.105 0.000 2.117 238 R HA -0.115 4.225 4.340 -0.001 0.000 0.243 238 R C 2.241 178.630 176.300 0.148 0.000 1.143 238 R CA 1.451 57.618 56.100 0.111 0.000 0.968 238 R CB -0.803 29.563 30.300 0.110 0.000 0.863 238 R HN 0.502 nan 8.270 nan 0.000 0.444 239 F N 1.024 121.001 119.950 0.045 0.000 2.234 239 F HA 0.033 4.560 4.527 -0.001 0.000 0.296 239 F C 2.285 178.136 175.800 0.085 0.000 1.089 239 F CA 1.014 59.051 58.000 0.060 0.000 1.343 239 F CB -0.178 38.848 39.000 0.043 0.000 1.040 239 F HN -0.048 nan 8.300 nan 0.000 0.498 240 A N 0.906 123.758 122.820 0.052 0.000 1.873 240 A HA 0.004 4.323 4.320 -0.001 0.000 0.215 240 A C 2.443 180.014 177.584 -0.022 0.000 1.186 240 A CA 1.569 53.571 52.037 -0.059 0.000 0.616 240 A CB -1.588 17.449 19.000 0.062 0.000 0.823 240 A HN 0.523 nan 8.150 nan 0.000 0.442 241 A N 0.210 123.040 122.820 0.017 0.000 1.869 241 A HA -0.023 4.297 4.320 -0.001 0.000 0.218 241 A C 2.563 180.149 177.584 0.003 0.000 1.203 241 A CA 2.877 54.929 52.037 0.024 0.000 0.638 241 A CB -1.313 17.709 19.000 0.035 0.000 0.831 241 A HN 1.204 nan 8.150 nan 0.000 0.450 242 A N -1.649 121.154 122.820 -0.027 0.000 1.883 242 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 242 A C 2.164 179.704 177.584 -0.075 0.000 1.186 242 A CA 1.932 53.940 52.037 -0.049 0.000 0.624 242 A CB -1.026 17.944 19.000 -0.051 0.000 0.822 242 A HN 0.877 nan 8.150 nan 0.000 0.444 243 Y N 0.101 120.224 120.300 -0.295 0.000 2.114 243 Y HA -0.340 4.210 4.550 -0.001 0.000 0.282 243 Y C 2.579 178.400 175.900 -0.131 0.000 1.165 243 Y CA 1.739 59.675 58.100 -0.273 0.000 1.148 243 Y CB -0.825 37.385 38.460 -0.418 0.000 0.972 243 Y HN 0.382 nan 8.280 nan 0.000 0.504 244 C N 0.380 119.750 119.300 0.118 0.000 2.466 244 C HA -0.094 4.365 4.460 -0.001 0.000 0.278 244 C C 2.681 177.655 174.990 -0.026 0.000 1.288 244 C CA 1.170 60.225 59.018 0.062 0.000 1.722 244 C CB -1.100 26.693 27.740 0.089 0.000 2.017 244 C HN 0.529 nan 8.230 nan 0.000 0.488 245 R N 1.301 121.788 120.500 -0.021 0.000 2.193 245 R HA -0.097 4.243 4.340 -0.001 0.000 0.229 245 R C 1.961 178.228 176.300 -0.054 0.000 1.110 245 R CA 1.611 57.698 56.100 -0.022 0.000 0.988 245 R CB -0.343 29.952 30.300 -0.008 0.000 0.871 245 R HN 0.662 nan 8.270 nan 0.000 0.458 246 S N -0.724 114.914 115.700 -0.103 0.000 2.671 246 S HA 0.134 4.603 4.470 -0.001 0.000 0.220 246 S C 1.223 175.736 174.600 -0.146 0.000 0.951 246 S CA 0.261 58.389 58.200 -0.120 0.000 0.932 246 S CB 0.566 63.680 63.200 -0.143 0.000 0.777 246 S HN 0.481 nan 8.310 nan 0.000 0.508 247 G N 1.849 110.571 108.800 -0.130 0.000 2.159 247 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.256 247 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.256 247 G C 0.798 175.620 174.900 -0.130 0.000 0.977 247 G CA 0.459 45.501 45.100 -0.096 0.000 0.652 247 G HN 0.555 nan 8.290 nan 0.000 0.531 248 K N 0.465 120.698 120.400 -0.279 0.000 2.365 248 K HA 0.340 4.660 4.320 -0.001 0.000 0.199 248 K C 1.595 178.124 176.600 -0.118 0.000 1.045 248 K CA 0.895 56.973 56.287 -0.347 0.000 0.962 248 K CB 0.088 32.024 32.500 -0.940 0.000 0.759 248 K HN 1.579 nan 8.250 nan 0.000 0.469 249 G N 1.567 110.362 108.800 -0.008 0.000 2.409 249 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.421 249 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.421 249 G C -3.044 172.023 174.900 0.277 0.000 1.259 249 G CA -0.931 44.256 45.100 0.146 0.000 1.011 249 G HN -0.099 nan 8.290 nan 0.000 0.497 250 P HA 0.629 nan 4.420 nan 0.000 0.275 250 P C -0.347 177.105 177.300 0.255 0.000 1.266 250 P CA -0.190 63.051 63.100 0.236 0.000 0.793 250 P CB 1.449 33.344 31.700 0.325 0.000 1.074 251 I N -0.720 119.942 120.570 0.154 0.000 2.841 251 I HA 0.321 4.490 4.170 -0.001 0.000 0.298 251 I C -1.540 174.655 176.117 0.130 0.000 1.304 251 I CA -1.304 60.009 61.300 0.023 0.000 1.019 251 I CB 1.945 39.799 38.000 -0.244 0.000 1.282 251 I HN 0.079 nan 8.210 nan 0.000 0.432 252 L N 6.599 127.885 121.223 0.104 0.000 2.307 252 L HA 0.551 4.891 4.340 -0.001 0.000 0.282 252 L C -0.472 176.469 176.870 0.119 0.000 1.051 252 L CA 0.007 54.934 54.840 0.144 0.000 0.804 252 L CB 1.505 43.608 42.059 0.073 0.000 1.197 252 L HN 0.586 nan 8.230 nan 0.000 0.431 253 M N 3.813 123.473 119.600 0.100 0.000 2.197 253 M HA 0.328 4.808 4.480 -0.001 0.000 0.301 253 M C -0.927 175.388 176.300 0.024 0.000 0.987 253 M CA -0.404 54.931 55.300 0.059 0.000 0.921 253 M CB 1.447 34.070 32.600 0.039 0.000 1.569 253 M HN 0.537 nan 8.290 nan 0.000 0.431 254 E N 4.748 124.970 120.200 0.035 0.000 2.081 254 E HA 0.304 4.654 4.350 -0.001 0.000 0.276 254 E C -1.626 174.955 176.600 -0.032 0.000 0.950 254 E CA -0.687 55.723 56.400 0.017 0.000 0.776 254 E CB 0.904 30.671 29.700 0.111 0.000 1.094 254 E HN 0.554 nan 8.360 nan 0.000 0.402 255 L N 4.843 126.030 121.223 -0.059 0.000 2.270 255 L HA 0.225 4.565 4.340 -0.001 0.000 0.286 255 L C -0.022 176.818 176.870 -0.049 0.000 1.059 255 L CA 0.077 54.884 54.840 -0.055 0.000 0.839 255 L CB 0.987 43.012 42.059 -0.056 0.000 1.221 255 L HN 0.632 nan 8.230 nan 0.000 0.431 256 Q N 1.744 121.524 119.800 -0.033 0.000 2.296 256 Q HA 0.374 4.714 4.340 -0.001 0.000 0.263 256 Q C 0.124 176.120 176.000 -0.006 0.000 1.026 256 Q CA 0.455 56.253 55.803 -0.009 0.000 0.912 256 Q CB 0.833 29.573 28.738 0.002 0.000 1.198 256 Q HN 0.671 nan 8.270 nan 0.000 0.407 257 T N 2.168 116.720 114.554 -0.003 0.000 2.696 257 T HA 0.591 4.940 4.350 -0.001 0.000 0.291 257 T C -2.228 172.511 174.700 0.065 0.000 1.095 257 T CA -0.437 61.665 62.100 0.004 0.000 1.026 257 T CB 0.915 69.754 68.868 -0.049 0.000 1.390 257 T HN 0.480 nan 8.240 nan 0.000 0.513 258 Y N 1.539 121.773 120.300 -0.108 0.000 2.442 258 Y HA 0.555 5.105 4.550 -0.001 0.000 0.330 258 Y C -0.716 175.065 175.900 -0.198 0.000 1.100 258 Y CA -1.000 57.043 58.100 -0.095 0.000 1.034 258 Y CB 1.193 39.632 38.460 -0.035 0.000 1.285 258 Y HN 0.830 nan 8.280 nan 0.000 0.440 259 R N 3.565 123.952 120.500 -0.189 0.000 2.598 259 R HA 0.378 4.718 4.340 -0.001 0.000 0.279 259 R C -0.871 175.501 176.300 0.119 0.000 0.984 259 R CA -0.571 55.447 56.100 -0.137 0.000 0.999 259 R CB 0.956 31.172 30.300 -0.139 0.000 1.114 259 R HN 0.653 nan 8.270 nan 0.000 0.493 260 Y N -0.024 120.294 120.300 0.030 0.000 2.475 260 Y HA 0.155 4.704 4.550 -0.001 0.000 0.289 260 Y C 0.478 176.232 175.900 -0.242 0.000 1.121 260 Y CA 0.014 58.053 58.100 -0.103 0.000 1.257 260 Y CB -0.430 37.860 38.460 -0.283 0.000 1.026 260 Y HN 0.651 nan 8.280 nan 0.000 0.555 268 P HA 0.030 nan 4.420 nan 0.000 0.288 268 P C 1.397 178.727 177.300 0.049 0.000 1.836 268 P CA 1.805 64.926 63.100 0.035 0.000 1.644 268 P CB -0.385 31.332 31.700 0.027 0.000 0.363 269 G N -2.442 106.383 108.800 0.042 0.000 3.126 269 G HA2 0.164 4.123 3.960 -0.001 0.000 0.224 269 G HA3 0.164 4.123 3.960 -0.001 0.000 0.224 269 G C 1.202 176.155 174.900 0.088 0.000 1.142 269 G CA 0.379 45.517 45.100 0.064 0.000 0.759 269 G HN 0.306 nan 8.290 nan 0.000 0.550 270 V N 2.313 122.265 119.914 0.063 0.000 2.238 270 V HA -0.374 3.745 4.120 -0.001 0.000 0.253 270 V C 3.208 179.373 176.094 0.118 0.000 1.050 270 V CA 2.546 64.891 62.300 0.075 0.000 1.045 270 V CB -1.651 30.208 31.823 0.059 0.000 0.670 270 V HN 0.514 nan 8.190 nan 0.000 0.469 271 A N -0.696 122.187 122.820 0.105 0.000 2.081 271 A HA -0.394 3.926 4.320 -0.001 0.000 0.229 271 A C 2.090 179.763 177.584 0.147 0.000 1.441 271 A CA 3.180 55.283 52.037 0.110 0.000 0.714 271 A CB -1.113 17.944 19.000 0.096 0.000 0.831 271 A HN 1.031 nan 8.150 nan 0.000 0.531 272 Y N 0.020 120.334 120.300 0.024 0.000 2.397 272 Y HA 0.125 4.675 4.550 -0.001 0.000 0.292 272 Y C 2.252 178.163 175.900 0.018 0.000 1.115 272 Y CA 1.153 59.264 58.100 0.019 0.000 1.208 272 Y CB -0.530 37.938 38.460 0.014 0.000 1.046 272 Y HN 0.409 nan 8.280 nan 0.000 0.552 273 R N 0.808 121.556 120.500 0.413 0.000 2.082 273 R HA -0.130 4.210 4.340 -0.001 0.000 0.228 273 R C 2.247 178.637 176.300 0.149 0.000 1.140 273 R CA 3.005 59.265 56.100 0.266 0.000 0.920 273 R CB -1.225 29.166 30.300 0.152 0.000 0.828 273 R HN 0.413 nan 8.270 nan 0.000 0.430 274 T N -0.210 114.417 114.554 0.122 0.000 2.536 274 T HA -0.372 3.977 4.350 -0.001 0.000 0.263 274 T C 1.935 176.675 174.700 0.068 0.000 1.115 274 T CA 1.811 63.973 62.100 0.102 0.000 1.180 274 T CB -0.893 68.035 68.868 0.099 0.000 0.864 274 T HN 0.593 nan 8.240 nan 0.000 0.419 275 R N 1.880 122.402 120.500 0.037 0.000 2.178 275 R HA -0.217 4.122 4.340 -0.001 0.000 0.257 275 R C 2.175 178.427 176.300 -0.080 0.000 1.163 275 R CA 2.231 58.314 56.100 -0.028 0.000 0.981 275 R CB -0.466 29.792 30.300 -0.070 0.000 0.878 275 R HN 0.546 nan 8.270 nan 0.000 0.454 276 E N -0.091 120.056 120.200 -0.088 0.000 2.447 276 E HA -0.101 4.248 4.350 -0.001 0.000 0.195 276 E C 1.556 178.131 176.600 -0.041 0.000 1.028 276 E CA 0.561 56.902 56.400 -0.099 0.000 0.876 276 E CB 0.216 29.841 29.700 -0.126 0.000 0.885 276 E HN 0.575 nan 8.360 nan 0.000 0.500 277 E N 1.387 121.588 120.200 0.003 0.000 2.031 277 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 277 E C 2.037 178.614 176.600 -0.038 0.000 0.994 277 E CA 0.923 57.333 56.400 0.017 0.000 0.800 277 E CB -0.018 29.730 29.700 0.081 0.000 0.752 277 E HN 0.144 nan 8.360 nan 0.000 0.447 278 I N 0.522 121.077 120.570 -0.024 0.000 2.202 278 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 278 I C 2.640 178.636 176.117 -0.201 0.000 1.091 278 I CA 0.759 62.004 61.300 -0.093 0.000 1.368 278 I CB -0.318 37.673 38.000 -0.015 0.000 1.058 278 I HN 0.240 nan 8.210 nan 0.000 0.410 279 Q N 0.900 120.599 119.800 -0.168 0.000 2.082 279 Q HA -0.301 4.039 4.340 -0.001 0.000 0.211 279 Q C 2.036 177.932 176.000 -0.173 0.000 1.002 279 Q CA 1.923 57.616 55.803 -0.183 0.000 0.868 279 Q CB -0.429 28.226 28.738 -0.138 0.000 0.931 279 Q HN 0.397 nan 8.270 nan 0.000 0.414 280 E N -0.486 119.633 120.200 -0.135 0.000 2.023 280 E HA -0.126 4.224 4.350 -0.001 0.000 0.196 280 E C 2.124 178.634 176.600 -0.150 0.000 1.003 280 E CA 1.339 57.670 56.400 -0.115 0.000 0.809 280 E CB -0.423 29.230 29.700 -0.079 0.000 0.755 280 E HN 0.210 nan 8.360 nan 0.000 0.449 281 V N 2.046 121.832 119.914 -0.214 0.000 2.250 281 V HA -0.324 3.796 4.120 -0.001 0.000 0.250 281 V C 2.877 178.866 176.094 -0.176 0.000 1.060 281 V CA 2.579 64.722 62.300 -0.261 0.000 1.030 281 V CB -0.657 30.845 31.823 -0.534 0.000 0.643 281 V HN 0.362 nan 8.190 nan 0.000 0.445 282 R N 0.729 121.096 120.500 -0.222 0.000 2.091 282 R HA -0.192 4.148 4.340 -0.001 0.000 0.238 282 R C 2.471 178.693 176.300 -0.129 0.000 1.136 282 R CA 2.249 58.225 56.100 -0.206 0.000 0.959 282 R CB -0.668 29.332 30.300 -0.500 0.000 0.856 282 R HN 0.612 nan 8.270 nan 0.000 0.437 283 S N -0.194 115.426 115.700 -0.134 0.000 2.419 283 S HA -0.157 4.312 4.470 -0.001 0.000 0.235 283 S C 1.885 176.449 174.600 -0.059 0.000 1.019 283 S CA 1.494 59.643 58.200 -0.086 0.000 0.982 283 S CB -0.084 63.069 63.200 -0.080 0.000 0.789 283 S HN 0.496 nan 8.310 nan 0.000 0.490 284 K N 0.670 121.031 120.400 -0.064 0.000 2.323 284 K HA 0.161 4.481 4.320 -0.001 0.000 0.197 284 K C 0.573 177.154 176.600 -0.032 0.000 1.043 284 K CA 0.777 57.037 56.287 -0.045 0.000 0.997 284 K CB 0.442 32.913 32.500 -0.050 0.000 0.807 284 K HN 0.521 nan 8.250 nan 0.000 0.497 285 S N -0.401 115.281 115.700 -0.030 0.000 2.665 285 S HA 0.057 4.526 4.470 -0.001 0.000 0.226 285 S C -1.029 173.580 174.600 0.016 0.000 0.773 285 S CA -0.886 57.306 58.200 -0.013 0.000 1.041 285 S CB -0.501 62.687 63.200 -0.021 0.000 1.570 285 S HN 0.194 nan 8.310 nan 0.000 0.470 286 D N 3.220 123.644 120.400 0.039 0.000 2.488 286 D HA 0.189 4.829 4.640 -0.001 0.000 0.238 286 D C -0.626 175.696 176.300 0.037 0.000 1.138 286 D CA -1.062 52.995 54.000 0.094 0.000 0.873 286 D CB 1.096 41.941 40.800 0.076 0.000 1.183 286 D HN 0.167 nan 8.370 nan 0.000 0.458 287 P HA -0.098 nan 4.420 nan 0.000 0.219 287 P C 1.488 178.780 177.300 -0.014 0.000 1.150 287 P CA 0.972 64.060 63.100 -0.020 0.000 0.814 287 P CB 0.152 31.818 31.700 -0.056 0.000 0.787 288 I N -0.812 119.748 120.570 -0.016 0.000 2.353 288 I HA -0.162 4.007 4.170 -0.001 0.000 0.248 288 I C 2.790 178.945 176.117 0.065 0.000 1.119 288 I CA 1.189 62.472 61.300 -0.029 0.000 1.417 288 I CB -0.513 37.422 38.000 -0.109 0.000 1.078 288 I HN -0.087 nan 8.210 nan 0.000 0.421 289 M N 1.137 120.767 119.600 0.050 0.000 2.099 289 M HA -0.180 4.300 4.480 -0.001 0.000 0.262 289 M C 2.334 178.659 176.300 0.042 0.000 1.067 289 M CA 1.963 57.298 55.300 0.058 0.000 1.124 289 M CB -0.139 32.479 32.600 0.030 0.000 1.353 289 M HN 0.178 nan 8.290 nan 0.000 0.410 290 L N 0.474 121.709 121.223 0.019 0.000 2.127 290 L HA -0.228 4.112 4.340 -0.001 0.000 0.211 290 L C 2.506 179.367 176.870 -0.016 0.000 1.089 290 L CA 0.673 55.511 54.840 -0.003 0.000 0.757 290 L CB -1.013 41.036 42.059 -0.017 0.000 0.899 290 L HN 0.370 nan 8.230 nan 0.000 0.434 291 L N 0.330 121.560 121.223 0.011 0.000 2.023 291 L HA -0.180 4.160 4.340 -0.001 0.000 0.205 291 L C 2.626 179.505 176.870 0.015 0.000 1.073 291 L CA 1.775 56.617 54.840 0.004 0.000 0.745 291 L CB -0.654 41.453 42.059 0.080 0.000 0.900 291 L HN 0.132 nan 8.230 nan 0.000 0.435 292 K N -0.518 119.941 120.400 0.098 0.000 2.052 292 K HA -0.288 4.031 4.320 -0.001 0.000 0.215 292 K C 1.781 178.371 176.600 -0.017 0.000 1.053 292 K CA 2.353 58.651 56.287 0.019 0.000 0.934 292 K CB -0.363 32.190 32.500 0.088 0.000 0.717 292 K HN 0.402 nan 8.250 nan 0.000 0.450 293 D N -0.052 120.352 120.400 0.007 0.000 2.123 293 D HA -0.143 4.497 4.640 -0.001 0.000 0.196 293 D C 2.113 178.428 176.300 0.026 0.000 0.992 293 D CA 1.205 55.213 54.000 0.013 0.000 0.833 293 D CB -0.131 40.680 40.800 0.018 0.000 0.954 293 D HN 0.272 nan 8.370 nan 0.000 0.455 294 R N -0.369 120.127 120.500 -0.006 0.000 2.081 294 R HA -0.020 4.320 4.340 -0.001 0.000 0.235 294 R C 2.406 178.756 176.300 0.083 0.000 1.131 294 R CA 0.909 57.020 56.100 0.018 0.000 0.960 294 R CB -0.085 30.007 30.300 -0.348 0.000 0.856 294 R HN 0.214 nan 8.270 nan 0.000 0.436 295 M N -0.148 119.437 119.600 -0.025 0.000 2.086 295 M HA -0.151 4.329 4.480 -0.001 0.000 0.261 295 M C 2.319 178.614 176.300 -0.007 0.000 1.067 295 M CA 1.460 56.744 55.300 -0.026 0.000 1.116 295 M CB -0.414 32.109 32.600 -0.128 0.000 1.348 295 M HN 0.048 nan 8.290 nan 0.000 0.407 296 V N 1.030 120.935 119.914 -0.016 0.000 2.307 296 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 296 V C 1.650 177.775 176.094 0.052 0.000 1.045 296 V CA 1.831 64.133 62.300 0.003 0.000 1.024 296 V CB -0.900 30.919 31.823 -0.006 0.000 0.651 296 V HN 0.547 nan 8.190 nan 0.000 0.449 297 N N 0.413 119.156 118.700 0.071 0.000 2.573 297 N HA -0.094 4.646 4.740 -0.001 0.000 0.187 297 N C 1.143 176.706 175.510 0.088 0.000 1.107 297 N CA 1.021 54.119 53.050 0.080 0.000 0.918 297 N CB -0.002 38.538 38.487 0.088 0.000 0.966 297 N HN 0.575 nan 8.380 nan 0.000 0.448 298 S N -0.643 115.126 115.700 0.116 0.000 2.846 298 S HA 0.169 4.638 4.470 -0.001 0.000 0.249 298 S C 0.358 175.008 174.600 0.083 0.000 1.028 298 S CA -0.603 57.645 58.200 0.080 0.000 1.043 298 S CB 0.119 63.392 63.200 0.121 0.000 0.990 298 S HN 0.215 nan 8.310 nan 0.000 0.564 299 N N 0.646 119.407 118.700 0.102 0.000 2.725 299 N HA -0.160 4.580 4.740 -0.001 0.000 0.249 299 N C 0.305 175.904 175.510 0.149 0.000 1.103 299 N CA 0.979 54.131 53.050 0.169 0.000 0.707 299 N CB -2.051 36.541 38.487 0.175 0.000 1.043 299 N HN 0.649 nan 8.380 nan 0.000 0.553 300 L N -1.952 119.280 121.223 0.015 0.000 2.162 300 L HA 0.308 4.647 4.340 -0.001 0.000 0.205 300 L C 1.109 177.678 176.870 -0.502 0.000 1.086 300 L CA 1.185 55.957 54.840 -0.113 0.000 0.778 300 L CB -0.152 41.881 42.059 -0.043 0.000 0.928 300 L HN 0.403 nan 8.230 nan 0.000 0.446 301 A N -0.961 121.559 122.820 -0.499 0.000 2.574 301 A HA 0.569 4.889 4.320 -0.001 0.000 0.297 301 A C -0.558 176.816 177.584 -0.351 0.000 1.062 301 A CA -0.462 51.151 52.037 -0.706 0.000 0.686 301 A CB 1.297 20.019 19.000 -0.464 0.000 1.285 301 A HN 0.033 nan 8.150 nan 0.000 0.403 302 S N 0.665 116.223 115.700 -0.236 0.000 2.585 302 S HA 0.419 4.889 4.470 -0.001 0.000 0.277 302 S C 1.034 175.609 174.600 -0.042 0.000 1.241 302 S CA 0.089 58.315 58.200 0.044 0.000 1.041 302 S CB 1.407 64.750 63.200 0.238 0.000 0.987 302 S HN 1.827 nan 8.310 nan 0.000 0.512 303 V N 1.976 121.880 119.914 -0.016 0.000 2.439 303 V HA -0.237 3.883 4.120 -0.001 0.000 0.253 303 V C 2.058 178.134 176.094 -0.031 0.000 1.074 303 V CA 2.648 64.927 62.300 -0.034 0.000 1.076 303 V CB -0.989 30.829 31.823 -0.007 0.000 0.664 303 V HN 0.971 nan 8.190 nan 0.000 0.461 304 E N -0.205 119.993 120.200 -0.003 0.000 2.076 304 E HA -0.135 4.215 4.350 -0.001 0.000 0.190 304 E C 2.175 178.769 176.600 -0.009 0.000 0.979 304 E CA 1.257 57.660 56.400 0.005 0.000 0.807 304 E CB -0.334 29.381 29.700 0.026 0.000 0.761 304 E HN 0.690 nan 8.360 nan 0.000 0.454 305 E N 0.458 120.647 120.200 -0.018 0.000 2.065 305 E HA -0.244 4.105 4.350 -0.001 0.000 0.201 305 E C 2.006 178.552 176.600 -0.090 0.000 1.016 305 E CA 1.265 57.635 56.400 -0.050 0.000 0.818 305 E CB -0.175 29.457 29.700 -0.114 0.000 0.749 305 E HN 0.207 nan 8.360 nan 0.000 0.453 306 L N 0.404 121.525 121.223 -0.170 0.000 1.994 306 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 306 L C 2.610 179.457 176.870 -0.038 0.000 1.071 306 L CA 1.226 55.909 54.840 -0.261 0.000 0.745 306 L CB -0.475 41.287 42.059 -0.494 0.000 0.892 306 L HN 0.058 nan 8.230 nan 0.000 0.431 307 K N 0.825 121.216 120.400 -0.015 0.000 2.218 307 K HA -0.206 4.113 4.320 -0.001 0.000 0.205 307 K C 1.734 178.358 176.600 0.039 0.000 1.046 307 K CA 1.494 57.802 56.287 0.035 0.000 0.933 307 K CB -0.122 32.390 32.500 0.020 0.000 0.728 307 K HN 0.396 nan 8.250 nan 0.000 0.454 308 E N -0.554 119.661 120.200 0.024 0.000 2.371 308 E HA -0.023 4.326 4.350 -0.001 0.000 0.194 308 E C 1.777 178.403 176.600 0.043 0.000 1.012 308 E CA 0.696 57.113 56.400 0.028 0.000 0.860 308 E CB 0.031 29.742 29.700 0.019 0.000 0.811 308 E HN 0.367 nan 8.360 nan 0.000 0.502 309 I N 1.328 121.939 120.570 0.068 0.000 2.480 309 I HA -0.167 4.003 4.170 -0.001 0.000 0.251 309 I C 1.683 177.863 176.117 0.105 0.000 1.124 309 I CA 0.617 61.977 61.300 0.100 0.000 1.444 309 I CB -0.083 38.016 38.000 0.166 0.000 1.098 309 I HN -0.056 nan 8.210 nan 0.000 0.428 310 D N 0.992 121.469 120.400 0.129 0.000 2.104 310 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 310 D C 2.352 178.677 176.300 0.042 0.000 0.994 310 D CA 1.252 55.301 54.000 0.082 0.000 0.830 310 D CB -0.289 40.563 40.800 0.087 0.000 0.959 310 D HN 0.103 nan 8.370 nan 0.000 0.452 311 V N 1.192 121.131 119.914 0.041 0.000 2.295 311 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 311 V C 2.273 178.381 176.094 0.022 0.000 1.049 311 V CA 1.740 64.056 62.300 0.026 0.000 1.024 311 V CB -0.531 31.306 31.823 0.024 0.000 0.648 311 V HN 0.229 nan 8.190 nan 0.000 0.447 312 E N -0.054 120.163 120.200 0.028 0.000 2.077 312 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 312 E C 2.272 178.882 176.600 0.016 0.000 0.989 312 E CA 1.506 57.919 56.400 0.023 0.000 0.800 312 E CB -0.301 29.416 29.700 0.028 0.000 0.746 312 E HN 0.430 nan 8.360 nan 0.000 0.452 313 V N 1.140 121.062 119.914 0.014 0.000 2.407 313 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 313 V C 2.363 178.447 176.094 -0.018 0.000 1.055 313 V CA 1.731 64.027 62.300 -0.007 0.000 1.049 313 V CB -0.377 31.432 31.823 -0.022 0.000 0.662 313 V HN 0.110 nan 8.190 nan 0.000 0.455 314 R N 0.914 121.409 120.500 -0.009 0.000 2.066 314 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 314 R C 2.219 178.517 176.300 -0.003 0.000 1.131 314 R CA 1.953 58.048 56.100 -0.009 0.000 0.955 314 R CB -0.548 29.752 30.300 -0.001 0.000 0.851 314 R HN 0.429 nan 8.270 nan 0.000 0.432 315 K N 0.472 120.874 120.400 0.003 0.000 2.032 315 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 315 K C 1.897 178.500 176.600 0.005 0.000 1.048 315 K CA 2.003 58.294 56.287 0.007 0.000 0.927 315 K CB -0.390 32.116 32.500 0.010 0.000 0.712 315 K HN 0.148 nan 8.250 nan 0.000 0.441 316 E N 0.224 120.426 120.200 0.002 0.000 2.065 316 E HA -0.202 4.147 4.350 -0.001 0.000 0.201 316 E C 1.771 178.368 176.600 -0.006 0.000 1.016 316 E CA 1.953 58.352 56.400 -0.001 0.000 0.818 316 E CB -0.226 29.472 29.700 -0.004 0.000 0.749 316 E HN 0.326 nan 8.360 nan 0.000 0.453 317 I N 0.547 121.106 120.570 -0.019 0.000 2.286 317 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 317 I C 2.228 178.347 176.117 0.004 0.000 1.104 317 I CA 1.100 62.387 61.300 -0.021 0.000 1.397 317 I CB -1.313 36.662 38.000 -0.042 0.000 1.072 317 I HN 0.160 nan 8.210 nan 0.000 0.417 318 E N 1.246 121.449 120.200 0.006 0.000 2.160 318 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 318 E C 1.747 178.365 176.600 0.030 0.000 0.991 318 E CA 1.272 57.681 56.400 0.016 0.000 0.810 318 E CB -0.148 29.559 29.700 0.012 0.000 0.742 318 E HN 0.382 nan 8.360 nan 0.000 0.466 319 D N -0.849 119.569 120.400 0.031 0.000 2.149 319 D HA -0.064 4.575 4.640 -0.001 0.000 0.201 319 D C 1.697 178.048 176.300 0.084 0.000 0.972 319 D CA 1.261 55.289 54.000 0.046 0.000 0.835 319 D CB -0.198 40.618 40.800 0.028 0.000 0.966 319 D HN 0.249 nan 8.370 nan 0.000 0.476 320 A N 1.266 124.130 122.820 0.073 0.000 1.873 320 A HA 0.008 4.328 4.320 -0.001 0.000 0.215 320 A C 2.333 180.020 177.584 0.171 0.000 1.186 320 A CA 2.027 54.137 52.037 0.122 0.000 0.616 320 A CB -0.718 18.321 19.000 0.065 0.000 0.823 320 A HN 0.216 nan 8.150 nan 0.000 0.442 321 A N -0.020 122.854 122.820 0.090 0.000 1.933 321 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 321 A C 2.167 179.785 177.584 0.057 0.000 1.175 321 A CA 2.212 54.288 52.037 0.063 0.000 0.628 321 A CB -0.591 18.427 19.000 0.031 0.000 0.814 321 A HN 0.701 nan 8.150 nan 0.000 0.444 322 Q N -0.803 119.039 119.800 0.070 0.000 2.084 322 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 322 Q C 1.706 177.756 176.000 0.083 0.000 0.978 322 Q CA 2.264 58.101 55.803 0.058 0.000 0.844 322 Q CB -0.911 27.861 28.738 0.056 0.000 0.898 322 Q HN 0.564 nan 8.270 nan 0.000 0.426 323 F N 1.075 121.025 119.950 0.001 0.000 2.095 323 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 323 F C 2.090 177.892 175.800 0.003 0.000 1.104 323 F CA 1.980 59.983 58.000 0.004 0.000 1.232 323 F CB -0.880 38.124 39.000 0.006 0.000 0.987 323 F HN 0.191 nan 8.300 nan 0.000 0.475 324 A N -0.620 122.119 122.820 -0.136 0.000 2.067 324 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 324 A C 2.074 179.542 177.584 -0.192 0.000 1.158 324 A CA 1.945 53.849 52.037 -0.221 0.000 0.661 324 A CB -1.410 17.591 19.000 0.001 0.000 0.801 324 A HN 0.571 nan 8.150 nan 0.000 0.452 325 T N -4.020 110.456 114.554 -0.129 0.000 3.037 325 T HA 0.423 4.773 4.350 -0.001 0.000 0.252 325 T C 1.626 176.254 174.700 -0.120 0.000 1.073 325 T CA 0.851 62.889 62.100 -0.102 0.000 1.091 325 T CB 0.088 68.923 68.868 -0.054 0.000 0.935 325 T HN 0.414 nan 8.240 nan 0.000 0.488 326 A N 0.975 123.707 122.820 -0.147 0.000 2.195 326 A HA 0.288 4.608 4.320 -0.001 0.000 0.210 326 A C 0.794 178.272 177.584 -0.177 0.000 1.165 326 A CA -0.145 51.819 52.037 -0.121 0.000 0.806 326 A CB -0.380 18.579 19.000 -0.069 0.000 0.847 326 A HN 0.443 nan 8.150 nan 0.000 0.482 327 D N 1.266 121.473 120.400 -0.322 0.000 2.414 327 D HA 0.282 4.922 4.640 -0.001 0.000 0.242 327 D C -2.237 173.952 176.300 -0.186 0.000 1.129 327 D CA -1.328 52.466 54.000 -0.343 0.000 0.885 327 D CB 0.938 41.385 40.800 -0.589 0.000 1.198 327 D HN 0.165 nan 8.370 nan 0.000 0.437 328 P HA 0.118 nan 4.420 nan 0.000 0.277 328 P C -0.464 176.796 177.300 -0.066 0.000 1.240 328 P CA -0.345 62.711 63.100 -0.073 0.000 0.798 328 P CB 0.769 32.442 31.700 -0.044 0.000 0.979 329 E N 2.215 122.383 120.200 -0.054 0.000 2.428 329 E HA 0.104 4.454 4.350 -0.001 0.000 0.257 329 E C -1.766 174.811 176.600 -0.038 0.000 1.197 329 E CA -1.279 55.094 56.400 -0.045 0.000 0.974 329 E CB -0.468 29.206 29.700 -0.042 0.000 0.976 329 E HN 0.452 nan 8.360 nan 0.000 0.463 330 P HA 0.089 nan 4.420 nan 0.000 0.272 330 P C -2.492 174.773 177.300 -0.057 0.000 1.230 330 P CA -1.117 61.959 63.100 -0.040 0.000 0.788 330 P CB -0.385 31.290 31.700 -0.042 0.000 0.949 331 P HA 0.084 nan 4.420 nan 0.000 0.275 331 P C 0.844 178.083 177.300 -0.102 0.000 1.228 331 P CA -0.369 62.688 63.100 -0.071 0.000 0.786 331 P CB 0.662 32.320 31.700 -0.069 0.000 0.927 332 L N 2.683 123.865 121.223 -0.068 0.000 2.131 332 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 332 L C 2.092 178.906 176.870 -0.093 0.000 1.092 332 L CA 1.744 56.544 54.840 -0.067 0.000 0.759 332 L CB -1.088 40.976 42.059 0.008 0.000 0.903 332 L HN 0.472 nan 8.230 nan 0.000 0.435 333 E N -0.717 119.435 120.200 -0.080 0.000 2.418 333 E HA -0.223 4.127 4.350 -0.001 0.000 0.197 333 E C 0.923 177.323 176.600 -0.333 0.000 1.026 333 E CA 1.051 57.409 56.400 -0.070 0.000 0.862 333 E CB -0.372 29.305 29.700 -0.039 0.000 0.799 333 E HN 0.683 nan 8.360 nan 0.000 0.518 334 E N 0.740 120.625 120.200 -0.526 0.000 2.368 334 E HA 0.068 4.417 4.350 -0.001 0.000 0.188 334 E C 1.420 177.686 176.600 -0.557 0.000 1.061 334 E CA -0.293 55.492 56.400 -1.025 0.000 0.933 334 E CB 0.116 29.223 29.700 -0.988 0.000 1.091 334 E HN 0.190 nan 8.360 nan 0.000 0.458 335 L N -0.227 120.727 121.223 -0.449 0.000 2.141 335 L HA -0.013 4.327 4.340 -0.001 0.000 0.209 335 L C 1.860 178.507 176.870 -0.372 0.000 1.094 335 L CA 1.578 56.138 54.840 -0.466 0.000 0.763 335 L CB 0.037 41.593 42.059 -0.838 0.000 0.908 335 L HN 0.157 nan 8.230 nan 0.000 0.437 336 G N -2.036 106.599 108.800 -0.276 0.000 3.141 336 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.218 336 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.218 336 G C -0.176 174.728 174.900 0.007 0.000 1.170 336 G CA -0.357 44.676 45.100 -0.111 0.000 0.769 336 G HN 0.167 nan 8.290 nan 0.000 0.546 337 Y N 0.897 121.056 120.300 -0.235 0.000 2.336 337 Y HA 0.246 4.795 4.550 -0.001 0.000 0.331 337 Y C 1.218 176.950 175.900 -0.279 0.000 1.211 337 Y CA -0.999 56.873 58.100 -0.381 0.000 1.346 337 Y CB 0.417 38.543 38.460 -0.558 0.000 1.271 337 Y HN 0.418 nan 8.280 nan 0.000 0.538 338 H N 1.892 120.988 119.070 0.043 0.000 2.826 338 H HA -0.198 4.357 4.556 -0.001 0.000 0.306 338 H C 1.017 176.331 175.328 -0.023 0.000 1.235 338 H CA 0.844 56.901 56.048 0.014 0.000 1.150 338 H CB -1.735 28.042 29.762 0.025 0.000 1.409 338 H HN 0.684 nan 8.280 nan 0.000 0.420 339 I N -0.847 119.725 120.570 0.002 0.000 2.162 339 I HA -0.165 4.005 4.170 -0.001 0.000 0.238 339 I C 0.913 176.904 176.117 -0.210 0.000 1.076 339 I CA 1.489 62.691 61.300 -0.164 0.000 1.353 339 I CB -0.047 37.777 38.000 -0.293 0.000 1.063 339 I HN 0.037 nan 8.210 nan 0.000 0.408 340 Y N -0.589 119.818 120.300 0.177 0.000 2.567 340 Y HA 0.440 4.989 4.550 -0.001 0.000 0.333 340 Y C 0.426 176.381 175.900 0.092 0.000 1.106 340 Y CA -1.249 56.913 58.100 0.103 0.000 1.157 340 Y CB 1.061 39.558 38.460 0.061 0.000 1.277 340 Y HN -0.204 nan 8.280 nan 0.000 0.490 341 S N 0.218 116.065 115.700 0.245 0.000 2.585 341 S HA 0.408 4.877 4.470 -0.001 0.000 0.277 341 S C 0.016 174.679 174.600 0.106 0.000 1.241 341 S CA -0.107 58.177 58.200 0.140 0.000 1.041 341 S CB 0.046 63.300 63.200 0.090 0.000 0.987 341 S HN 0.824 nan 8.310 nan 0.000 0.512 342 S N 1.869 117.616 115.700 0.079 0.000 3.581 342 S HA -0.136 4.334 4.470 -0.001 0.000 0.354 342 S C -0.654 173.969 174.600 0.040 0.000 1.059 342 S CA 1.114 59.342 58.200 0.048 0.000 1.060 342 S CB -1.720 61.497 63.200 0.027 0.000 0.908 342 S HN 0.817 nan 8.310 nan 0.000 0.475 343 D N 1.169 121.611 120.400 0.071 0.000 2.350 343 D HA 0.610 5.250 4.640 -0.001 0.000 0.238 343 D C -1.989 174.358 176.300 0.078 0.000 0.989 343 D CA -1.373 52.660 54.000 0.055 0.000 0.921 343 D CB 0.862 41.710 40.800 0.080 0.000 1.297 343 D HN 0.075 nan 8.370 nan 0.000 0.490 344 P HA 0.211 nan 4.420 nan 0.000 0.270 344 P C -2.506 174.898 177.300 0.174 0.000 1.223 344 P CA -0.907 62.241 63.100 0.079 0.000 0.785 344 P CB -0.409 31.323 31.700 0.053 0.000 0.923 345 P HA 0.216 nan 4.420 nan 0.000 0.272 345 P C -0.708 176.776 177.300 0.307 0.000 1.240 345 P CA 0.307 63.500 63.100 0.155 0.000 0.791 345 P CB 0.302 32.013 31.700 0.017 0.000 0.978 346 F N -2.980 116.988 119.950 0.029 0.000 2.877 346 F HA 0.526 5.053 4.527 -0.000 0.000 0.319 346 F C -1.305 174.529 175.800 0.058 0.000 1.174 346 F CA -1.248 56.778 58.000 0.044 0.000 0.903 346 F CB 0.750 39.788 39.000 0.062 0.000 1.357 346 F HN 0.168 nan 8.300 nan 0.000 0.472 347 E N 1.336 121.586 120.200 0.083 0.000 2.191 347 E HA 0.619 4.968 4.350 -0.001 0.000 0.278 347 E C -1.272 175.333 176.600 0.008 0.000 0.972 347 E CA -1.097 55.286 56.400 -0.029 0.000 0.804 347 E CB 2.589 32.305 29.700 0.027 0.000 1.110 347 E HN 0.483 nan 8.360 nan 0.000 0.394 348 V N 2.846 122.746 119.914 -0.024 0.000 2.547 348 V HA 0.358 4.478 4.120 -0.001 0.000 0.299 348 V C 0.222 176.392 176.094 0.126 0.000 1.040 348 V CA -0.875 61.468 62.300 0.072 0.000 0.913 348 V CB 1.606 33.462 31.823 0.054 0.000 0.992 348 V HN 0.602 nan 8.190 nan 0.000 0.449 349 R N 1.788 122.354 120.500 0.111 0.000 2.390 349 R HA 0.537 4.877 4.340 -0.001 0.000 0.291 349 R C 0.499 176.888 176.300 0.149 0.000 1.070 349 R CA 0.112 56.255 56.100 0.071 0.000 1.014 349 R CB 0.957 31.272 30.300 0.025 0.000 1.007 349 R HN 0.987 nan 8.270 nan 0.000 0.466 350 G N 1.328 110.187 108.800 0.097 0.000 2.510 350 G HA2 0.312 4.272 3.960 -0.001 0.000 0.280 350 G HA3 0.312 4.272 3.960 -0.001 0.000 0.280 350 G C 0.772 175.746 174.900 0.123 0.000 1.386 350 G CA 0.017 45.246 45.100 0.215 0.000 1.047 350 G HN 0.773 nan 8.290 nan 0.000 0.527 351 A N -0.334 122.573 122.820 0.145 0.000 1.971 351 A HA -0.091 4.229 4.320 -0.001 0.000 0.222 351 A C 1.225 178.851 177.584 0.071 0.000 1.182 351 A CA 2.548 54.645 52.037 0.099 0.000 0.649 351 A CB -0.855 18.207 19.000 0.104 0.000 0.818 351 A HN 1.048 nan 8.150 nan 0.000 0.458 352 N N -3.426 115.311 118.700 0.063 0.000 2.853 352 N HA 0.247 4.987 4.740 -0.001 0.000 0.258 352 N C 0.175 175.636 175.510 -0.080 0.000 1.444 352 N CA -0.143 52.930 53.050 0.038 0.000 0.837 352 N CB 0.148 38.748 38.487 0.190 0.000 1.489 352 N HN 0.214 nan 8.380 nan 0.000 0.529 353 Q N -0.769 118.831 119.800 -0.334 0.000 2.364 353 Q HA -0.046 4.293 4.340 -0.001 0.000 0.207 353 Q C -0.272 175.410 176.000 -0.529 0.000 0.970 353 Q CA 0.945 56.437 55.803 -0.519 0.000 0.888 353 Q CB -0.124 28.144 28.738 -0.785 0.000 0.951 353 Q HN 0.716 nan 8.270 nan 0.000 0.469 354 W N 1.087 122.360 121.300 -0.046 0.000 3.180 354 W HA 0.352 5.011 4.660 -0.001 0.000 0.254 354 W C 0.134 176.588 176.519 -0.109 0.000 1.318 354 W CA -0.321 56.987 57.345 -0.063 0.000 1.608 354 W CB 0.180 29.611 29.460 -0.048 0.000 1.124 354 W HN 0.038 nan 8.180 nan 0.000 0.694 355 I N 1.461 122.023 120.570 -0.014 0.000 2.354 355 I HA 0.203 4.373 4.170 -0.001 0.000 0.292 355 I C -0.164 175.766 176.117 -0.311 0.000 0.989 355 I CA -0.345 60.842 61.300 -0.189 0.000 1.188 355 I CB 1.251 39.137 38.000 -0.189 0.000 1.342 355 I HN -0.364 nan 8.210 nan 0.000 0.457 356 K N 6.069 126.220 120.400 -0.415 0.000 2.371 356 K HA 0.653 4.973 4.320 -0.001 0.000 0.251 356 K C -1.486 174.810 176.600 -0.508 0.000 0.934 356 K CA -0.599 55.477 56.287 -0.352 0.000 0.798 356 K CB 2.386 34.794 32.500 -0.155 0.000 1.204 356 K HN 0.199 nan 8.250 nan 0.000 0.427 357 F N 1.319 121.243 119.950 -0.043 0.000 2.532 357 F HA 0.396 4.923 4.527 -0.001 0.000 0.321 357 F C 0.386 176.136 175.800 -0.083 0.000 1.089 357 F CA -0.919 57.047 58.000 -0.057 0.000 0.926 357 F CB 1.709 40.668 39.000 -0.068 0.000 1.168 357 F HN 0.254 nan 8.300 nan 0.000 0.459 358 K N 1.098 121.583 120.400 0.141 0.000 2.237 358 K HA 0.400 4.720 4.320 -0.001 0.000 0.270 358 K C -0.446 176.155 176.600 0.001 0.000 1.015 358 K CA -0.090 56.221 56.287 0.040 0.000 0.949 358 K CB 1.008 33.566 32.500 0.095 0.000 0.976 358 K HN 0.629 nan 8.250 nan 0.000 0.472 359 S N 3.694 119.206 115.700 -0.312 0.000 2.640 359 S HA 0.307 4.777 4.470 -0.001 0.000 0.320 359 S C -1.015 173.348 174.600 -0.395 0.000 1.097 359 S CA -0.839 57.097 58.200 -0.441 0.000 1.092 359 S CB 0.665 63.261 63.200 -1.006 0.000 0.988 359 S HN 0.455 nan 8.310 nan 0.000 0.470 360 V N 3.653 123.214 119.914 -0.589 0.000 2.547 360 V HA 0.739 4.858 4.120 -0.001 0.000 0.299 360 V C 0.461 176.332 176.094 -0.371 0.000 1.040 360 V CA -0.452 61.554 62.300 -0.491 0.000 0.913 360 V CB 1.415 32.855 31.823 -0.639 0.000 0.992 360 V HN 0.802 nan 8.190 nan 0.000 0.449 361 S N 0.000 115.639 115.700 -0.101 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 361 S CA 0.000 58.225 58.200 0.042 0.000 1.107 361 S CB 0.000 63.249 63.200 0.081 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517