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 3nu7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIEFIDLKNQ QARIKDKIDA GIQRVLRHGQ YILGPEVTEL EDRLADFVGA DATA SEQUENCE KYCISCANGT DALQIVQMAL GVGPGDEVIT PGFTYVATAE TVALLGAKPV DATA SEQUENCE YVDIDPRTYN LDPQLLEAAI TPRTKAIIPV SLYGQCADFD AINAIASKYG DATA SEQUENCE IPVIEDAAQS FGASYKGKRS CNLSTVACTS FFPSKPLGCY GDGGAIFTND DATA SEQUENCE DELATAIRQI ARHGQDRRYH HIRVGVNSRL DTLQAAILLP KLEIFEEEIA DATA SEQUENCE LRQKVAAEYD LSLKQVGIGT PFIEVNNISV YAQYTVRMDN RESVQASLKA DATA SEQUENCE AGVPTAVHYP IPLNKQPAVA DEKAKLPVGD KAATQVMSLP MHPYLDTASI DATA SEQUENCE KIICAALTN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 I N 3.003 123.618 120.570 0.075 0.000 3.015 2 I HA -0.012 4.164 4.170 0.010 0.000 0.309 2 I C 0.410 176.610 176.117 0.139 0.000 1.229 2 I CA 0.738 62.104 61.300 0.110 0.000 1.430 2 I CB -0.104 37.953 38.000 0.095 0.000 1.347 2 I HN 0.628 nan 8.210 nan 0.000 0.544 3 E N 5.053 125.359 120.200 0.177 0.000 2.222 3 E HA 0.209 4.565 4.350 0.010 0.000 0.272 3 E C 0.282 177.054 176.600 0.287 0.000 0.982 3 E CA -0.635 55.881 56.400 0.193 0.000 0.842 3 E CB 0.927 30.699 29.700 0.120 0.000 1.144 3 E HN 0.465 nan 8.360 nan 0.000 0.397 4 F N 1.697 121.736 119.950 0.149 0.000 2.171 4 F HA 0.013 4.546 4.527 0.010 0.000 0.300 4 F C 0.589 176.545 175.800 0.261 0.000 1.090 4 F CA 1.103 59.209 58.000 0.177 0.000 1.293 4 F CB 0.251 39.331 39.000 0.133 0.000 1.013 4 F HN 0.450 nan 8.300 nan 0.000 0.486 5 I N -3.246 117.489 120.570 0.275 0.000 3.294 5 I HA 0.378 4.554 4.170 0.010 0.000 0.311 5 I C -1.082 174.951 176.117 -0.141 0.000 1.111 5 I CA -1.289 60.099 61.300 0.147 0.000 0.976 5 I CB 0.998 39.109 38.000 0.185 0.000 1.260 5 I HN -0.369 nan 8.210 nan 0.000 0.474 6 D N 1.022 121.245 120.400 -0.295 0.000 2.316 6 D HA 0.417 5.063 4.640 0.010 0.000 0.245 6 D C -0.021 176.204 176.300 -0.125 0.000 1.171 6 D CA -0.043 53.732 54.000 -0.375 0.000 0.856 6 D CB 1.237 41.887 40.800 -0.251 0.000 1.090 6 D HN 0.497 nan 8.370 nan 0.000 0.476 7 L N 3.920 125.075 121.223 -0.114 0.000 2.547 7 L HA 0.272 4.618 4.340 0.010 0.000 0.218 7 L C 2.060 178.888 176.870 -0.071 0.000 1.048 7 L CA 0.664 55.463 54.840 -0.068 0.000 0.859 7 L CB -0.526 41.506 42.059 -0.044 0.000 1.128 7 L HN 0.367 nan 8.230 nan 0.000 0.483 8 K N -0.046 120.309 120.400 -0.075 0.000 2.029 8 K HA -0.016 4.310 4.320 0.010 0.000 0.205 8 K C 1.743 178.277 176.600 -0.109 0.000 1.042 8 K CA 1.401 57.644 56.287 -0.073 0.000 0.949 8 K CB 0.136 32.605 32.500 -0.052 0.000 0.740 8 K HN 0.186 nan 8.250 nan 0.000 0.442 9 N N 0.403 119.011 118.700 -0.153 0.000 2.135 9 N HA -0.145 4.601 4.740 0.010 0.000 0.186 9 N C 1.746 176.990 175.510 -0.443 0.000 1.027 9 N CA 1.011 53.877 53.050 -0.307 0.000 0.849 9 N CB -0.074 38.181 38.487 -0.386 0.000 1.002 9 N HN 0.228 nan 8.380 nan 0.000 0.425 10 Q N 0.946 120.531 119.800 -0.358 0.000 2.030 10 Q HA -0.241 4.105 4.340 0.010 0.000 0.204 10 Q C 2.098 178.049 176.000 -0.083 0.000 0.986 10 Q CA 1.492 57.175 55.803 -0.201 0.000 0.843 10 Q CB -0.076 28.737 28.738 0.124 0.000 0.904 10 Q HN 0.444 nan 8.270 nan 0.000 0.420 11 Q N -0.606 119.180 119.800 -0.023 0.000 2.135 11 Q HA -0.197 4.149 4.340 0.010 0.000 0.204 11 Q C 1.873 177.861 176.000 -0.020 0.000 0.981 11 Q CA 1.384 57.203 55.803 0.027 0.000 0.856 11 Q CB -0.156 28.604 28.738 0.037 0.000 0.902 11 Q HN 0.503 nan 8.270 nan 0.000 0.425 12 A N 0.792 123.569 122.820 -0.071 0.000 1.933 12 A HA -0.181 4.145 4.320 0.010 0.000 0.218 12 A C 1.975 179.517 177.584 -0.069 0.000 1.175 12 A CA 1.282 53.276 52.037 -0.072 0.000 0.628 12 A CB -0.385 18.559 19.000 -0.093 0.000 0.814 12 A HN 0.327 nan 8.150 nan 0.000 0.444 13 R N -0.468 119.973 120.500 -0.098 0.000 2.092 13 R HA -0.029 4.317 4.340 0.010 0.000 0.231 13 R C 1.516 177.804 176.300 -0.021 0.000 1.119 13 R CA 1.690 57.751 56.100 -0.065 0.000 0.970 13 R CB -0.344 29.908 30.300 -0.080 0.000 0.864 13 R HN 0.810 nan 8.270 nan 0.000 0.440 14 I N -2.969 117.594 120.570 -0.010 0.000 4.102 14 I HA 0.265 4.441 4.170 0.010 0.000 0.325 14 I C 1.386 177.508 176.117 0.008 0.000 1.471 14 I CA -0.312 60.990 61.300 0.005 0.000 1.133 14 I CB 0.594 38.601 38.000 0.011 0.000 1.184 14 I HN -0.249 nan 8.210 nan 0.000 0.451 15 K N 2.443 122.848 120.400 0.009 0.000 2.034 15 K HA -0.234 4.092 4.320 0.010 0.000 0.214 15 K C 1.420 178.029 176.600 0.014 0.000 1.051 15 K CA 2.540 58.839 56.287 0.019 0.000 0.931 15 K CB -0.304 32.201 32.500 0.007 0.000 0.715 15 K HN 0.407 nan 8.250 nan 0.000 0.446 16 D N 0.106 120.510 120.400 0.005 0.000 2.117 16 D HA -0.128 4.518 4.640 0.010 0.000 0.197 16 D C 1.763 178.065 176.300 0.002 0.000 0.987 16 D CA 1.237 55.239 54.000 0.003 0.000 0.829 16 D CB -0.062 40.739 40.800 0.001 0.000 0.961 16 D HN 0.328 nan 8.370 nan 0.000 0.460 17 K N 0.095 120.495 120.400 0.001 0.000 2.097 17 K HA -0.001 4.325 4.320 0.010 0.000 0.205 17 K C 2.285 178.878 176.600 -0.012 0.000 1.050 17 K CA 0.487 56.771 56.287 -0.005 0.000 0.938 17 K CB 0.065 32.562 32.500 -0.005 0.000 0.718 17 K HN 0.150 nan 8.250 nan 0.000 0.442 18 I N 1.324 121.889 120.570 -0.008 0.000 2.202 18 I HA -0.276 3.900 4.170 0.010 0.000 0.242 18 I C 1.596 177.716 176.117 0.006 0.000 1.091 18 I CA 1.215 62.508 61.300 -0.012 0.000 1.368 18 I CB -0.301 37.709 38.000 0.016 0.000 1.058 18 I HN 0.128 nan 8.210 nan 0.000 0.410 19 D N 1.295 121.705 120.400 0.017 0.000 2.116 19 D HA -0.207 4.439 4.640 0.010 0.000 0.193 19 D C 2.226 178.527 176.300 0.002 0.000 0.998 19 D CA 1.752 55.760 54.000 0.013 0.000 0.836 19 D CB -0.333 40.474 40.800 0.011 0.000 0.951 19 D HN 0.363 nan 8.370 nan 0.000 0.449 20 A N 0.630 123.448 122.820 -0.002 0.000 1.877 20 A HA -0.044 4.282 4.320 0.010 0.000 0.216 20 A C 2.407 179.984 177.584 -0.013 0.000 1.186 20 A CA 2.268 54.301 52.037 -0.006 0.000 0.620 20 A CB -1.198 17.799 19.000 -0.004 0.000 0.822 20 A HN 0.314 nan 8.150 nan 0.000 0.443 21 G N 0.041 108.832 108.800 -0.016 0.000 2.446 21 G HA2 -0.222 3.744 3.960 0.010 0.000 0.217 21 G HA3 -0.222 3.744 3.960 0.010 0.000 0.217 21 G C 1.540 176.423 174.900 -0.028 0.000 1.168 21 G CA 1.160 46.246 45.100 -0.023 0.000 0.771 21 G HN 0.478 nan 8.290 nan 0.000 0.551 22 I N 0.258 120.818 120.570 -0.018 0.000 2.163 22 I HA -0.211 3.965 4.170 0.010 0.000 0.243 22 I C 3.007 179.111 176.117 -0.021 0.000 1.085 22 I CA 1.106 62.401 61.300 -0.008 0.000 1.347 22 I CB -0.140 37.868 38.000 0.015 0.000 1.044 22 I HN 0.139 nan 8.210 nan 0.000 0.408 23 Q N 0.155 119.942 119.800 -0.022 0.000 2.167 23 Q HA -0.170 4.176 4.340 0.010 0.000 0.202 23 Q C 2.244 178.204 176.000 -0.067 0.000 0.970 23 Q CA 1.214 57.000 55.803 -0.030 0.000 0.855 23 Q CB -0.379 28.349 28.738 -0.017 0.000 0.911 23 Q HN 0.438 nan 8.270 nan 0.000 0.438 24 R N -0.058 120.397 120.500 -0.075 0.000 2.096 24 R HA -0.098 4.248 4.340 0.010 0.000 0.235 24 R C 2.196 178.291 176.300 -0.343 0.000 1.127 24 R CA 1.071 57.106 56.100 -0.108 0.000 0.968 24 R CB 0.030 30.310 30.300 -0.033 0.000 0.861 24 R HN 0.055 nan 8.270 nan 0.000 0.440 25 V N 0.393 120.091 119.914 -0.359 0.000 2.323 25 V HA -0.190 3.936 4.120 0.010 0.000 0.244 25 V C 2.017 177.807 176.094 -0.506 0.000 1.041 25 V CA 1.195 63.108 62.300 -0.645 0.000 1.025 25 V CB -0.380 31.326 31.823 -0.194 0.000 0.656 25 V HN 0.225 nan 8.190 nan 0.000 0.451 26 L N -0.021 121.122 121.223 -0.134 0.000 2.127 26 L HA -0.164 4.182 4.340 0.010 0.000 0.211 26 L C 2.505 179.332 176.870 -0.072 0.000 1.089 26 L CA 1.930 56.790 54.840 0.034 0.000 0.757 26 L CB -0.877 41.220 42.059 0.063 0.000 0.899 26 L HN 0.271 nan 8.230 nan 0.000 0.434 27 R N -1.233 119.174 120.500 -0.154 0.000 2.075 27 R HA -0.137 4.209 4.340 0.010 0.000 0.226 27 R C 2.369 178.612 176.300 -0.096 0.000 1.114 27 R CA 1.226 57.267 56.100 -0.097 0.000 0.972 27 R CB -0.124 30.140 30.300 -0.059 0.000 0.869 27 R HN 0.626 nan 8.270 nan 0.000 0.437 28 H N -1.920 117.090 119.070 -0.100 0.000 2.535 28 H HA 0.276 4.838 4.556 0.010 0.000 0.273 28 H C 1.144 176.339 175.328 -0.222 0.000 0.983 28 H CA 0.661 56.633 56.048 -0.128 0.000 1.238 28 H CB -0.135 29.562 29.762 -0.108 0.000 1.412 28 H HN 0.394 nan 8.280 nan 0.000 0.562 29 G N 0.320 108.924 108.800 -0.327 0.000 2.166 29 G HA2 -0.354 3.612 3.960 0.010 0.000 0.260 29 G HA3 -0.354 3.612 3.960 0.010 0.000 0.260 29 G C 0.076 174.572 174.900 -0.673 0.000 0.986 29 G CA 0.411 45.122 45.100 -0.647 0.000 0.683 29 G HN 0.625 nan 8.290 nan 0.000 0.527 30 Q N -0.163 119.527 119.800 -0.183 0.000 2.681 30 Q HA 0.437 4.783 4.340 0.010 0.000 0.222 30 Q C 0.528 176.463 176.000 -0.108 0.000 1.258 30 Q CA -0.496 55.242 55.803 -0.107 0.000 1.014 30 Q CB 0.010 28.699 28.738 -0.081 0.000 1.384 30 Q HN 0.678 nan 8.270 nan 0.000 0.570 31 Y N 0.238 120.593 120.300 0.092 0.000 2.561 31 Y HA 0.031 4.587 4.550 0.010 0.000 0.291 31 Y C 0.623 176.550 175.900 0.045 0.000 1.141 31 Y CA 0.030 58.164 58.100 0.057 0.000 1.303 31 Y CB 0.698 39.176 38.460 0.031 0.000 1.015 31 Y HN 0.390 nan 8.280 nan 0.000 0.547 32 I N 0.923 121.580 120.570 0.145 0.000 2.418 32 I HA 0.132 4.308 4.170 0.010 0.000 0.287 32 I C 0.047 176.192 176.117 0.046 0.000 1.008 32 I CA -1.088 60.268 61.300 0.093 0.000 1.104 32 I CB 1.379 39.433 38.000 0.089 0.000 1.264 32 I HN 0.199 nan 8.210 nan 0.000 0.438 33 L N 4.820 126.062 121.223 0.032 0.000 3.742 33 L HA -0.247 4.099 4.340 0.010 0.000 0.431 33 L C 1.066 177.927 176.870 -0.014 0.000 1.220 33 L CA 0.421 55.264 54.840 0.005 0.000 0.863 33 L CB -1.582 40.476 42.059 -0.002 0.000 1.751 33 L HN 0.871 nan 8.230 nan 0.000 0.922 34 G N -0.146 108.652 108.800 -0.003 0.000 2.653 34 G HA2 0.350 4.316 3.960 0.010 0.000 0.265 34 G HA3 0.350 4.316 3.960 0.010 0.000 0.265 34 G C -1.309 173.548 174.900 -0.071 0.000 1.237 34 G CA -0.348 44.723 45.100 -0.049 0.000 0.946 34 G HN 0.145 nan 8.290 nan 0.000 0.522 35 P HA -0.052 nan 4.420 nan 0.000 0.218 35 P C 1.376 178.649 177.300 -0.046 0.000 1.148 35 P CA 1.122 64.160 63.100 -0.104 0.000 0.822 35 P CB 0.244 31.851 31.700 -0.154 0.000 0.784 36 E N -0.837 119.355 120.200 -0.014 0.000 2.150 36 E HA -0.104 4.252 4.350 0.010 0.000 0.193 36 E C 1.974 178.557 176.600 -0.028 0.000 0.985 36 E CA 0.706 57.100 56.400 -0.009 0.000 0.814 36 E CB -1.163 28.544 29.700 0.011 0.000 0.752 36 E HN 0.023 nan 8.360 nan 0.000 0.466 37 V N 0.695 120.596 119.914 -0.023 0.000 2.255 37 V HA -0.320 3.806 4.120 0.010 0.000 0.247 37 V C 2.157 178.233 176.094 -0.029 0.000 1.051 37 V CA 2.344 64.627 62.300 -0.029 0.000 1.018 37 V CB -0.930 30.883 31.823 -0.017 0.000 0.641 37 V HN 0.342 nan 8.190 nan 0.000 0.445 38 T N -0.784 113.755 114.554 -0.024 0.000 2.746 38 T HA -0.220 4.136 4.350 0.010 0.000 0.267 38 T C 1.881 176.577 174.700 -0.008 0.000 1.039 38 T CA 1.683 63.775 62.100 -0.014 0.000 1.142 38 T CB -0.239 68.619 68.868 -0.016 0.000 0.866 38 T HN 0.630 nan 8.240 nan 0.000 0.444 39 E N 0.700 120.892 120.200 -0.014 0.000 2.058 39 E HA -0.132 4.224 4.350 0.010 0.000 0.194 39 E C 2.215 178.811 176.600 -0.006 0.000 0.997 39 E CA 0.876 57.272 56.400 -0.007 0.000 0.801 39 E CB -0.220 29.473 29.700 -0.011 0.000 0.746 39 E HN 0.373 nan 8.360 nan 0.000 0.450 40 L N 0.841 122.045 121.223 -0.033 0.000 1.989 40 L HA -0.229 4.117 4.340 0.010 0.000 0.211 40 L C 2.283 179.143 176.870 -0.015 0.000 1.071 40 L CA 1.826 56.631 54.840 -0.059 0.000 0.749 40 L CB -0.363 41.620 42.059 -0.126 0.000 0.890 40 L HN 0.257 nan 8.230 nan 0.000 0.431 41 E N -0.219 119.975 120.200 -0.010 0.000 2.097 41 E HA -0.269 4.087 4.350 0.010 0.000 0.196 41 E C 1.739 178.386 176.600 0.079 0.000 1.000 41 E CA 1.661 58.071 56.400 0.018 0.000 0.804 41 E CB -0.072 29.625 29.700 -0.004 0.000 0.740 41 E HN 0.549 nan 8.360 nan 0.000 0.454 42 D N 0.187 120.625 120.400 0.063 0.000 2.097 42 D HA -0.133 4.513 4.640 0.010 0.000 0.195 42 D C 1.976 178.347 176.300 0.119 0.000 0.989 42 D CA 1.015 55.064 54.000 0.080 0.000 0.827 42 D CB -0.183 40.648 40.800 0.052 0.000 0.966 42 D HN 0.122 nan 8.370 nan 0.000 0.456 43 R N 0.065 120.632 120.500 0.112 0.000 2.092 43 R HA 0.022 4.368 4.340 0.010 0.000 0.231 43 R C 2.558 179.013 176.300 0.260 0.000 1.119 43 R CA 0.473 56.666 56.100 0.155 0.000 0.970 43 R CB -0.263 30.100 30.300 0.105 0.000 0.864 43 R HN 0.229 nan 8.270 nan 0.000 0.440 44 L N 0.123 121.507 121.223 0.269 0.000 2.056 44 L HA -0.109 4.237 4.340 0.010 0.000 0.207 44 L C 2.716 179.957 176.870 0.618 0.000 1.078 44 L CA 1.139 56.264 54.840 0.475 0.000 0.749 44 L CB -0.609 41.722 42.059 0.452 0.000 0.901 44 L HN 0.212 nan 8.230 nan 0.000 0.433 45 A N 0.039 123.150 122.820 0.486 0.000 1.883 45 A HA -0.254 4.072 4.320 0.010 0.000 0.217 45 A C 1.931 179.678 177.584 0.273 0.000 1.186 45 A CA 2.093 54.376 52.037 0.410 0.000 0.624 45 A CB -0.603 18.548 19.000 0.251 0.000 0.822 45 A HN 0.344 nan 8.150 nan 0.000 0.444 46 D N -1.049 119.488 120.400 0.229 0.000 2.106 46 D HA -0.173 4.473 4.640 0.010 0.000 0.191 46 D C 1.627 178.034 176.300 0.179 0.000 0.997 46 D CA 1.440 55.540 54.000 0.166 0.000 0.834 46 D CB -0.546 40.346 40.800 0.152 0.000 0.956 46 D HN 0.461 nan 8.370 nan 0.000 0.448 47 F N 0.730 120.756 119.950 0.126 0.000 2.154 47 F HA -0.201 4.332 4.527 0.010 0.000 0.301 47 F C 2.114 177.916 175.800 0.003 0.000 1.087 47 F CA 1.097 59.156 58.000 0.099 0.000 1.274 47 F CB 0.152 39.285 39.000 0.222 0.000 1.009 47 F HN -0.181 nan 8.300 nan 0.000 0.485 48 V N -0.547 119.486 119.914 0.198 0.000 3.590 48 V HA 0.234 4.360 4.120 0.010 0.000 0.265 48 V C 1.615 177.686 176.094 -0.037 0.000 1.239 48 V CA 0.921 63.221 62.300 0.001 0.000 1.117 48 V CB -0.248 31.506 31.823 -0.115 0.000 0.818 48 V HN 0.620 nan 8.190 nan 0.000 0.451 49 G N 0.605 109.410 108.800 0.009 0.000 2.143 49 G HA2 -0.180 3.786 3.960 0.010 0.000 0.248 49 G HA3 -0.180 3.786 3.960 0.010 0.000 0.248 49 G C 0.239 175.149 174.900 0.017 0.000 0.991 49 G CA 0.342 45.440 45.100 -0.005 0.000 0.689 49 G HN 1.020 nan 8.290 nan 0.000 0.522 50 A N -0.456 122.405 122.820 0.069 0.000 2.303 50 A HA 0.785 5.111 4.320 0.010 0.000 0.317 50 A C 1.289 178.896 177.584 0.039 0.000 1.149 50 A CA 0.415 52.509 52.037 0.095 0.000 0.822 50 A CB 0.686 19.824 19.000 0.229 0.000 1.131 50 A HN 0.163 nan 8.150 nan 0.000 0.493 51 K N -0.276 120.080 120.400 -0.073 0.000 2.057 51 K HA -0.091 4.235 4.320 0.010 0.000 0.207 51 K C -0.751 175.554 176.600 -0.492 0.000 1.049 51 K CA 1.533 57.598 56.287 -0.371 0.000 0.931 51 K CB -0.186 31.941 32.500 -0.621 0.000 0.714 51 K HN 0.693 nan 8.250 nan 0.000 0.440 52 Y N -1.324 119.046 120.300 0.117 0.000 2.406 52 Y HA 0.239 4.795 4.550 0.010 0.000 0.340 52 Y C -0.616 175.319 175.900 0.060 0.000 0.975 52 Y CA -1.273 56.871 58.100 0.073 0.000 1.056 52 Y CB 1.571 40.051 38.460 0.034 0.000 1.210 52 Y HN -0.097 nan 8.280 nan 0.000 0.448 53 C N 5.805 125.176 119.300 0.118 0.000 2.301 53 C HA 0.796 5.262 4.460 0.010 0.000 0.323 53 C C -0.876 174.015 174.990 -0.165 0.000 1.265 53 C CA -0.774 58.111 59.018 -0.222 0.000 1.503 53 C CB -1.419 26.204 27.740 -0.195 0.000 2.195 53 C HN 0.694 nan 8.230 nan 0.000 0.477 54 I N 6.485 126.911 120.570 -0.240 0.000 2.371 54 I HA 0.290 4.466 4.170 0.010 0.000 0.282 54 I C 0.822 176.835 176.117 -0.172 0.000 1.031 54 I CA 0.307 61.518 61.300 -0.149 0.000 1.180 54 I CB 1.212 39.146 38.000 -0.110 0.000 1.336 54 I HN 0.744 nan 8.210 nan 0.000 0.467 55 S N 4.913 120.543 115.700 -0.117 0.000 2.579 55 S HA 0.626 5.102 4.470 0.010 0.000 0.275 55 S C 0.238 174.810 174.600 -0.047 0.000 1.345 55 S CA -0.562 57.602 58.200 -0.060 0.000 1.031 55 S CB 0.986 64.182 63.200 -0.007 0.000 0.892 55 S HN 0.849 nan 8.310 nan 0.000 0.529 56 C N -0.563 118.721 119.300 -0.025 0.000 3.292 56 C HA 0.901 5.367 4.460 0.010 0.000 0.369 56 C C 1.585 176.576 174.990 0.001 0.000 1.664 56 C CA -0.333 58.670 59.018 -0.025 0.000 1.204 56 C CB 0.849 28.560 27.740 -0.049 0.000 1.978 56 C HN 1.039 nan 8.230 nan 0.000 0.435 57 A N 0.806 123.625 122.820 -0.002 0.000 2.014 57 A HA 0.333 4.659 4.320 0.010 0.000 0.218 57 A C 0.562 178.166 177.584 0.033 0.000 1.163 57 A CA 1.840 53.889 52.037 0.019 0.000 0.652 57 A CB -0.970 18.037 19.000 0.012 0.000 0.808 57 A HN 1.481 nan 8.150 nan 0.000 0.449 58 N N -5.720 112.985 118.700 0.009 0.000 3.501 58 N HA 0.345 5.091 4.740 0.010 0.000 0.235 58 N C 0.507 175.996 175.510 -0.035 0.000 1.442 58 N CA -0.051 53.005 53.050 0.010 0.000 0.872 58 N CB 0.125 38.645 38.487 0.053 0.000 1.414 58 N HN -0.041 nan 8.380 nan 0.000 0.485 59 G N -1.211 107.561 108.800 -0.048 0.000 2.484 59 G HA2 -0.098 3.868 3.960 0.010 0.000 0.218 59 G HA3 -0.098 3.868 3.960 0.010 0.000 0.218 59 G C 0.632 175.519 174.900 -0.020 0.000 1.130 59 G CA 1.402 46.464 45.100 -0.063 0.000 0.784 59 G HN 0.601 nan 8.290 nan 0.000 0.543 60 T N 0.964 115.520 114.554 0.003 0.000 2.809 60 T HA -0.034 4.322 4.350 0.010 0.000 0.260 60 T C 1.961 176.659 174.700 -0.002 0.000 1.039 60 T CA 1.247 63.356 62.100 0.014 0.000 1.141 60 T CB -0.254 68.635 68.868 0.034 0.000 0.869 60 T HN 0.123 nan 8.240 nan 0.000 0.437 61 D N 1.617 122.014 120.400 -0.005 0.000 2.116 61 D HA -0.093 4.553 4.640 0.010 0.000 0.193 61 D C 2.304 178.589 176.300 -0.024 0.000 0.998 61 D CA 1.392 55.382 54.000 -0.016 0.000 0.836 61 D CB -0.557 40.232 40.800 -0.018 0.000 0.951 61 D HN 0.379 nan 8.370 nan 0.000 0.449 62 A N 0.332 123.134 122.820 -0.031 0.000 1.873 62 A HA -0.199 4.127 4.320 0.010 0.000 0.218 62 A C 2.369 179.943 177.584 -0.018 0.000 1.193 62 A CA 1.384 53.400 52.037 -0.036 0.000 0.629 62 A CB -0.964 18.006 19.000 -0.050 0.000 0.826 62 A HN 0.261 nan 8.150 nan 0.000 0.447 63 L N -0.908 120.310 121.223 -0.009 0.000 2.046 63 L HA -0.248 4.098 4.340 0.010 0.000 0.208 63 L C 2.929 179.796 176.870 -0.006 0.000 1.077 63 L CA 1.848 56.688 54.840 0.000 0.000 0.747 63 L CB -0.486 41.575 42.059 0.004 0.000 0.896 63 L HN 0.631 nan 8.230 nan 0.000 0.432 64 Q N 0.608 120.400 119.800 -0.012 0.000 2.050 64 Q HA -0.238 4.108 4.340 0.010 0.000 0.202 64 Q C 2.350 178.340 176.000 -0.017 0.000 0.980 64 Q CA 1.890 57.684 55.803 -0.015 0.000 0.840 64 Q CB -0.123 28.605 28.738 -0.017 0.000 0.898 64 Q HN 0.514 nan 8.270 nan 0.000 0.424 65 I N 0.190 120.747 120.570 -0.021 0.000 2.226 65 I HA -0.276 3.900 4.170 0.010 0.000 0.245 65 I C 2.316 178.421 176.117 -0.020 0.000 1.100 65 I CA 0.803 62.088 61.300 -0.026 0.000 1.374 65 I CB -0.176 37.802 38.000 -0.036 0.000 1.057 65 I HN 0.106 nan 8.210 nan 0.000 0.413 66 V N 0.334 120.240 119.914 -0.013 0.000 2.343 66 V HA -0.311 3.815 4.120 0.010 0.000 0.247 66 V C 2.399 178.492 176.094 -0.002 0.000 1.051 66 V CA 1.860 64.158 62.300 -0.004 0.000 1.036 66 V CB -0.706 31.123 31.823 0.010 0.000 0.654 66 V HN 0.481 nan 8.190 nan 0.000 0.451 67 Q N -0.959 118.839 119.800 -0.003 0.000 2.124 67 Q HA -0.187 4.159 4.340 0.010 0.000 0.202 67 Q C 2.291 178.286 176.000 -0.008 0.000 0.977 67 Q CA 1.642 57.442 55.803 -0.005 0.000 0.850 67 Q CB -0.249 28.484 28.738 -0.009 0.000 0.901 67 Q HN 0.581 nan 8.270 nan 0.000 0.429 68 M N 0.091 119.684 119.600 -0.011 0.000 2.080 68 M HA -0.205 4.281 4.480 0.010 0.000 0.260 68 M C 2.366 178.660 176.300 -0.010 0.000 1.068 68 M CA 1.631 56.924 55.300 -0.012 0.000 1.109 68 M CB -0.375 32.216 32.600 -0.015 0.000 1.342 68 M HN 0.252 nan 8.290 nan 0.000 0.405 69 A N 0.070 122.883 122.820 -0.012 0.000 1.972 69 A HA -0.085 4.241 4.320 0.010 0.000 0.219 69 A C 1.973 179.554 177.584 -0.005 0.000 1.169 69 A CA 1.251 53.281 52.037 -0.012 0.000 0.635 69 A CB -0.815 18.174 19.000 -0.017 0.000 0.810 69 A HN 0.498 nan 8.150 nan 0.000 0.446 70 L N -1.257 119.965 121.223 -0.002 0.000 2.599 70 L HA 0.176 4.522 4.340 0.010 0.000 0.230 70 L C 1.548 178.419 176.870 0.001 0.000 1.141 70 L CA 0.492 55.334 54.840 0.003 0.000 0.877 70 L CB -0.268 41.796 42.059 0.007 0.000 1.009 70 L HN 0.575 nan 8.230 nan 0.000 0.447 71 G N 0.486 109.285 108.800 -0.003 0.000 2.149 71 G HA2 -0.235 3.731 3.960 0.010 0.000 0.235 71 G HA3 -0.235 3.731 3.960 0.010 0.000 0.235 71 G C 0.150 175.046 174.900 -0.006 0.000 1.018 71 G CA -0.031 45.066 45.100 -0.004 0.000 0.728 71 G HN 0.088 nan 8.290 nan 0.000 0.508 72 V N 0.181 120.089 119.914 -0.009 0.000 2.585 72 V HA 0.624 4.750 4.120 0.010 0.000 0.296 72 V C 1.162 177.247 176.094 -0.016 0.000 1.035 72 V CA 1.212 63.504 62.300 -0.013 0.000 1.084 72 V CB 1.080 32.893 31.823 -0.016 0.000 0.953 72 V HN 1.247 nan 8.190 nan 0.000 0.483 73 G N 5.356 114.145 108.800 -0.018 0.000 2.561 73 G HA2 0.555 4.521 3.960 0.010 0.000 0.310 73 G HA3 0.555 4.521 3.960 0.010 0.000 0.310 73 G C -3.401 171.486 174.900 -0.022 0.000 1.292 73 G CA -1.092 43.997 45.100 -0.018 0.000 0.811 73 G HN 0.459 nan 8.290 nan 0.000 0.482 74 P HA 0.308 nan 4.420 nan 0.000 0.266 74 P C 0.996 178.283 177.300 -0.022 0.000 1.195 74 P CA 1.994 65.081 63.100 -0.022 0.000 0.768 74 P CB 1.005 32.694 31.700 -0.018 0.000 0.838 75 G N 1.401 110.186 108.800 -0.025 0.000 2.253 75 G HA2 -0.197 3.769 3.960 0.010 0.000 0.251 75 G HA3 -0.197 3.769 3.960 0.010 0.000 0.251 75 G C -0.013 174.870 174.900 -0.029 0.000 0.998 75 G CA -0.127 44.958 45.100 -0.025 0.000 0.621 75 G HN 0.516 nan 8.290 nan 0.000 0.524 76 D N 1.247 121.628 120.400 -0.031 0.000 2.264 76 D HA 0.546 5.192 4.640 0.010 0.000 0.249 76 D C 0.459 176.730 176.300 -0.049 0.000 1.070 76 D CA 0.080 54.059 54.000 -0.035 0.000 0.912 76 D CB 1.005 41.788 40.800 -0.030 0.000 1.193 76 D HN 0.519 nan 8.370 nan 0.000 0.427 77 E N 0.103 120.269 120.200 -0.056 0.000 2.195 77 E HA 0.517 4.873 4.350 0.010 0.000 0.271 77 E C -0.944 175.612 176.600 -0.072 0.000 0.923 77 E CA -0.896 55.459 56.400 -0.076 0.000 0.790 77 E CB 2.231 31.880 29.700 -0.084 0.000 1.155 77 E HN 0.039 nan 8.360 nan 0.000 0.402 78 V N 4.140 124.002 119.914 -0.088 0.000 2.531 78 V HA 0.348 4.474 4.120 0.010 0.000 0.301 78 V C -0.225 175.813 176.094 -0.095 0.000 1.034 78 V CA -0.672 61.584 62.300 -0.073 0.000 0.865 78 V CB 1.441 33.230 31.823 -0.056 0.000 0.995 78 V HN 0.613 nan 8.190 nan 0.000 0.424 79 I N 4.956 125.485 120.570 -0.069 0.000 2.395 79 I HA 0.500 4.676 4.170 0.010 0.000 0.289 79 I C 0.548 176.649 176.117 -0.026 0.000 1.023 79 I CA 0.313 61.574 61.300 -0.064 0.000 1.350 79 I CB 1.608 39.578 38.000 -0.051 0.000 1.409 79 I HN 0.828 nan 8.210 nan 0.000 0.507 80 T N 4.307 118.862 114.554 0.002 0.000 2.896 80 T HA 0.578 4.934 4.350 0.010 0.000 0.297 80 T C -2.881 171.905 174.700 0.144 0.000 1.108 80 T CA -2.205 59.935 62.100 0.067 0.000 1.004 80 T CB 2.124 71.048 68.868 0.093 0.000 1.159 80 T HN 0.195 nan 8.240 nan 0.000 0.499 81 P HA 0.227 nan 4.420 nan 0.000 0.272 81 P C 1.026 178.408 177.300 0.137 0.000 1.223 81 P CA -0.118 63.054 63.100 0.121 0.000 0.784 81 P CB 0.560 32.309 31.700 0.082 0.000 0.923 82 G N 1.290 110.136 108.800 0.077 0.000 2.403 82 G HA2 -0.154 3.812 3.960 0.010 0.000 0.216 82 G HA3 -0.154 3.812 3.960 0.010 0.000 0.216 82 G C 0.051 174.894 174.900 -0.094 0.000 1.154 82 G CA 0.223 45.210 45.100 -0.188 0.000 0.784 82 G HN 0.500 nan 8.290 nan 0.000 0.538 83 F N 1.853 121.755 119.950 -0.080 0.000 2.335 83 F HA 0.619 5.147 4.527 0.000 0.000 0.365 83 F C 0.033 175.827 175.800 -0.010 0.000 1.122 83 F CA -0.330 57.658 58.000 -0.019 0.000 1.151 83 F CB 1.323 40.361 39.000 0.064 0.000 1.282 83 F HN 0.010 nan 8.300 nan 0.000 0.513 84 T N 4.039 118.281 114.554 -0.521 0.000 2.652 84 T HA 0.150 4.506 4.350 0.010 0.000 0.303 84 T C -1.814 172.342 174.700 -0.907 0.000 1.738 84 T CA -0.584 61.200 62.100 -0.527 0.000 0.969 84 T CB 0.010 68.748 68.868 -0.217 0.000 1.778 84 T HN 0.343 nan 8.240 nan 0.000 0.494 85 Y N 1.480 121.160 120.300 -1.033 0.000 2.457 85 Y HA 0.389 4.944 4.550 0.010 0.000 0.341 85 Y C 1.575 177.195 175.900 -0.466 0.000 1.240 85 Y CA 0.588 58.129 58.100 -0.932 0.000 1.437 85 Y CB 0.787 38.920 38.460 -0.544 0.000 1.328 85 Y HN 0.380 nan 8.280 nan 0.000 0.588 86 V N 5.225 124.459 119.914 -1.132 0.000 2.568 86 V HA -0.297 3.829 4.120 0.010 0.000 0.253 86 V C 1.966 177.790 176.094 -0.451 0.000 1.072 86 V CA 2.335 64.208 62.300 -0.711 0.000 1.084 86 V CB -1.129 30.282 31.823 -0.686 0.000 0.676 86 V HN 1.012 nan 8.190 nan 0.000 0.469 87 A N -0.568 121.999 122.820 -0.422 0.000 1.917 87 A HA -0.264 4.062 4.320 0.010 0.000 0.219 87 A C 2.335 179.878 177.584 -0.070 0.000 1.182 87 A CA 2.747 54.716 52.037 -0.114 0.000 0.633 87 A CB -1.216 17.843 19.000 0.098 0.000 0.819 87 A HN 0.574 nan 8.150 nan 0.000 0.448 88 T N -0.118 114.397 114.554 -0.064 0.000 2.737 88 T HA -0.041 4.315 4.350 0.010 0.000 0.269 88 T C 1.897 176.584 174.700 -0.022 0.000 1.040 88 T CA 1.900 63.983 62.100 -0.028 0.000 1.142 88 T CB -0.260 68.594 68.868 -0.024 0.000 0.861 88 T HN 0.657 nan 8.240 nan 0.000 0.456 89 A N 0.215 123.017 122.820 -0.029 0.000 2.167 89 A HA 0.280 4.606 4.320 0.010 0.000 0.208 89 A C 2.047 179.610 177.584 -0.035 0.000 1.198 89 A CA 0.478 52.511 52.037 -0.006 0.000 0.863 89 A CB -0.142 18.921 19.000 0.105 0.000 0.904 89 A HN 0.472 nan 8.150 nan 0.000 0.484 90 E N 0.758 120.919 120.200 -0.065 0.000 2.077 90 E HA -0.206 4.150 4.350 0.010 0.000 0.193 90 E C 2.018 178.588 176.600 -0.049 0.000 0.989 90 E CA 2.006 58.364 56.400 -0.069 0.000 0.800 90 E CB -0.129 29.507 29.700 -0.108 0.000 0.746 90 E HN 0.688 nan 8.360 nan 0.000 0.452 91 T N -1.502 113.026 114.554 -0.043 0.000 2.746 91 T HA -0.112 4.244 4.350 0.010 0.000 0.267 91 T C 2.022 176.704 174.700 -0.031 0.000 1.039 91 T CA 1.280 63.362 62.100 -0.031 0.000 1.142 91 T CB -0.669 68.186 68.868 -0.023 0.000 0.866 91 T HN 0.028 nan 8.240 nan 0.000 0.444 92 V N 2.615 122.508 119.914 -0.036 0.000 2.252 92 V HA -0.170 3.956 4.120 0.010 0.000 0.249 92 V C 3.287 179.355 176.094 -0.043 0.000 1.056 92 V CA 1.959 64.234 62.300 -0.042 0.000 1.022 92 V CB -1.543 30.245 31.823 -0.058 0.000 0.641 92 V HN 0.705 nan 8.190 nan 0.000 0.445 93 A N -0.747 122.047 122.820 -0.044 0.000 1.930 93 A HA -0.126 4.200 4.320 0.010 0.000 0.217 93 A C 2.284 179.849 177.584 -0.033 0.000 1.175 93 A CA 1.668 53.681 52.037 -0.040 0.000 0.627 93 A CB -0.549 18.428 19.000 -0.038 0.000 0.815 93 A HN 0.470 nan 8.150 nan 0.000 0.443 94 L N -0.480 120.725 121.223 -0.031 0.000 2.043 94 L HA -0.151 4.195 4.340 0.010 0.000 0.212 94 L C 2.018 178.875 176.870 -0.023 0.000 1.075 94 L CA 1.587 56.412 54.840 -0.025 0.000 0.752 94 L CB -0.261 41.784 42.059 -0.024 0.000 0.891 94 L HN 0.429 nan 8.230 nan 0.000 0.432 95 L N -0.823 120.386 121.223 -0.024 0.000 2.599 95 L HA 0.076 4.422 4.340 0.010 0.000 0.230 95 L C 1.450 178.306 176.870 -0.023 0.000 1.141 95 L CA 0.629 55.456 54.840 -0.022 0.000 0.877 95 L CB -0.328 41.718 42.059 -0.021 0.000 1.009 95 L HN 0.549 nan 8.230 nan 0.000 0.447 96 G N -0.229 108.555 108.800 -0.026 0.000 2.157 96 G HA2 -0.251 3.715 3.960 0.010 0.000 0.248 96 G HA3 -0.251 3.715 3.960 0.010 0.000 0.248 96 G C 0.357 175.238 174.900 -0.032 0.000 0.979 96 G CA 0.057 45.141 45.100 -0.026 0.000 0.650 96 G HN 0.496 nan 8.290 nan 0.000 0.529 97 A N -0.338 122.459 122.820 -0.037 0.000 2.246 97 A HA 0.762 5.088 4.320 0.010 0.000 0.291 97 A C 0.500 178.046 177.584 -0.062 0.000 1.103 97 A CA 0.291 52.300 52.037 -0.046 0.000 0.844 97 A CB 0.705 19.677 19.000 -0.046 0.000 1.136 97 A HN 0.567 nan 8.150 nan 0.000 0.500 98 K N 0.984 121.337 120.400 -0.078 0.000 2.293 98 K HA 0.428 4.754 4.320 0.010 0.000 0.267 98 K C -2.827 173.678 176.600 -0.159 0.000 1.010 98 K CA -2.014 54.209 56.287 -0.107 0.000 0.875 98 K CB 0.981 33.423 32.500 -0.098 0.000 1.106 98 K HN 0.296 nan 8.250 nan 0.000 0.450 99 P HA 0.003 nan 4.420 nan 0.000 0.267 99 P C -1.067 175.913 177.300 -0.532 0.000 1.205 99 P CA -0.351 62.535 63.100 -0.357 0.000 0.765 99 P CB 0.869 32.330 31.700 -0.400 0.000 0.828 100 V N 5.388 125.029 119.914 -0.456 0.000 2.409 100 V HA 0.269 4.395 4.120 0.010 0.000 0.291 100 V C -0.526 175.367 176.094 -0.336 0.000 1.020 100 V CA -0.584 61.485 62.300 -0.385 0.000 0.848 100 V CB 0.559 32.268 31.823 -0.191 0.000 0.990 100 V HN 0.358 nan 8.190 nan 0.000 0.430 101 Y N 3.493 123.779 120.300 -0.024 0.000 2.304 101 Y HA 0.582 5.145 4.550 0.022 0.000 0.328 101 Y C 0.305 176.196 175.900 -0.015 0.000 1.123 101 Y CA -0.728 57.361 58.100 -0.017 0.000 1.218 101 Y CB 1.383 39.838 38.460 -0.009 0.000 1.207 101 Y HN 0.343 nan 8.280 nan 0.000 0.495 102 V N 3.254 123.266 119.914 0.163 0.000 2.628 102 V HA 0.239 4.365 4.120 0.010 0.000 0.306 102 V C -0.208 175.936 176.094 0.083 0.000 1.045 102 V CA -1.027 61.324 62.300 0.084 0.000 0.905 102 V CB 1.980 33.825 31.823 0.035 0.000 0.997 102 V HN 0.668 nan 8.190 nan 0.000 0.436 103 D N 1.895 122.326 120.400 0.052 0.000 2.358 103 D HA 0.397 5.043 4.640 0.010 0.000 0.244 103 D C -0.081 176.237 176.300 0.031 0.000 1.163 103 D CA -0.093 53.931 54.000 0.041 0.000 0.945 103 D CB 1.138 41.948 40.800 0.018 0.000 1.152 103 D HN 0.509 nan 8.370 nan 0.000 0.451 104 I N -1.318 119.272 120.570 0.034 0.000 2.664 104 I HA 0.359 4.535 4.170 0.010 0.000 0.308 104 I C 0.366 176.467 176.117 -0.027 0.000 0.984 104 I CA -0.931 60.387 61.300 0.031 0.000 1.213 104 I CB 1.030 39.089 38.000 0.098 0.000 1.379 104 I HN 0.088 nan 8.210 nan 0.000 0.501 105 D N 5.084 125.459 120.400 -0.043 0.000 2.425 105 D HA 0.110 4.756 4.640 0.010 0.000 0.247 105 D C -1.638 174.553 176.300 -0.183 0.000 1.147 105 D CA -1.759 52.182 54.000 -0.098 0.000 0.879 105 D CB 1.550 42.303 40.800 -0.079 0.000 1.179 105 D HN 0.399 nan 8.370 nan 0.000 0.456 106 P HA -0.047 nan 4.420 nan 0.000 0.226 106 P C 0.953 177.935 177.300 -0.531 0.000 1.153 106 P CA 0.753 63.664 63.100 -0.315 0.000 0.777 106 P CB 0.574 32.142 31.700 -0.221 0.000 0.794 107 R N -0.366 119.855 120.500 -0.465 0.000 2.103 107 R HA 0.046 4.392 4.340 0.010 0.000 0.212 107 R C 2.452 178.544 176.300 -0.347 0.000 1.107 107 R CA 1.805 57.625 56.100 -0.467 0.000 1.025 107 R CB -1.050 28.912 30.300 -0.564 0.000 0.929 107 R HN 0.241 nan 8.270 nan 0.000 0.456 108 T N -2.646 111.827 114.554 -0.134 0.000 2.985 108 T HA -0.087 4.269 4.350 0.010 0.000 0.266 108 T C 0.352 175.155 174.700 0.172 0.000 1.076 108 T CA 0.599 62.758 62.100 0.098 0.000 1.135 108 T CB -0.165 68.788 68.868 0.143 0.000 0.890 108 T HN 0.362 nan 8.240 nan 0.000 0.480 109 Y N 0.473 120.828 120.300 0.091 0.000 4.841 109 Y HA -0.180 4.373 4.550 0.004 0.000 0.242 109 Y C 0.259 176.211 175.900 0.088 0.000 1.002 109 Y CA 0.144 58.301 58.100 0.094 0.000 2.011 109 Y CB -2.782 35.798 38.460 0.201 0.000 1.554 109 Y HN 0.349 nan 8.280 nan 0.000 0.618 110 N N 0.515 119.298 118.700 0.138 0.000 2.443 110 N HA 0.441 5.187 4.740 0.010 0.000 0.293 110 N C -0.203 175.321 175.510 0.024 0.000 1.159 110 N CA -0.942 52.149 53.050 0.069 0.000 0.904 110 N CB 1.225 39.726 38.487 0.024 0.000 1.214 110 N HN 0.228 nan 8.380 nan 0.000 0.513 111 L N 1.154 122.371 121.223 -0.010 0.000 2.667 111 L HA -0.088 4.258 4.340 0.010 0.000 0.278 111 L C 0.133 176.976 176.870 -0.046 0.000 1.217 111 L CA 0.315 55.140 54.840 -0.025 0.000 0.935 111 L CB 0.092 42.118 42.059 -0.055 0.000 1.193 111 L HN 0.420 nan 8.230 nan 0.000 0.493 112 D N 7.527 127.912 120.400 -0.026 0.000 2.338 112 D HA 0.138 4.784 4.640 0.010 0.000 0.255 112 D C -1.668 174.612 176.300 -0.032 0.000 1.237 112 D CA -2.091 51.890 54.000 -0.031 0.000 0.883 112 D CB 1.485 42.269 40.800 -0.026 0.000 1.087 112 D HN 0.323 nan 8.370 nan 0.000 0.485 113 P HA -0.130 nan 4.420 nan 0.000 0.219 113 P C 1.113 178.406 177.300 -0.011 0.000 1.146 113 P CA 0.806 63.888 63.100 -0.030 0.000 0.808 113 P CB 0.300 31.984 31.700 -0.026 0.000 0.779 114 Q N -0.956 118.837 119.800 -0.011 0.000 2.437 114 Q HA 0.023 4.369 4.340 0.010 0.000 0.210 114 Q C 1.657 177.653 176.000 -0.005 0.000 0.972 114 Q CA 0.941 56.741 55.803 -0.005 0.000 0.903 114 Q CB -0.278 28.454 28.738 -0.010 0.000 0.967 114 Q HN 0.407 nan 8.270 nan 0.000 0.486 115 L N -0.678 120.539 121.223 -0.009 0.000 2.766 115 L HA 0.074 4.420 4.340 0.010 0.000 0.242 115 L C 1.700 178.564 176.870 -0.011 0.000 1.136 115 L CA -0.142 54.693 54.840 -0.008 0.000 0.933 115 L CB 0.029 42.084 42.059 -0.006 0.000 1.241 115 L HN 0.098 nan 8.230 nan 0.000 0.522 116 L N 0.635 121.850 121.223 -0.013 0.000 2.023 116 L HA -0.122 4.224 4.340 0.010 0.000 0.205 116 L C 2.356 179.205 176.870 -0.034 0.000 1.073 116 L CA 1.946 56.773 54.840 -0.022 0.000 0.745 116 L CB -0.326 41.722 42.059 -0.019 0.000 0.900 116 L HN 0.231 nan 8.230 nan 0.000 0.435 117 E N -0.589 119.603 120.200 -0.014 0.000 2.110 117 E HA -0.221 4.135 4.350 0.010 0.000 0.193 117 E C 2.044 178.607 176.600 -0.063 0.000 0.988 117 E CA 1.037 57.423 56.400 -0.023 0.000 0.804 117 E CB -0.174 29.562 29.700 0.060 0.000 0.745 117 E HN 0.618 nan 8.360 nan 0.000 0.458 118 A N 0.586 123.386 122.820 -0.034 0.000 2.070 118 A HA -0.053 4.273 4.320 0.010 0.000 0.220 118 A C 2.161 179.711 177.584 -0.057 0.000 1.159 118 A CA 1.523 53.538 52.037 -0.036 0.000 0.656 118 A CB -0.368 18.621 19.000 -0.017 0.000 0.800 118 A HN 0.366 nan 8.150 nan 0.000 0.453 119 A N -0.900 121.879 122.820 -0.068 0.000 2.195 119 A HA 0.407 4.733 4.320 0.010 0.000 0.210 119 A C 0.812 178.328 177.584 -0.114 0.000 1.165 119 A CA -0.231 51.762 52.037 -0.074 0.000 0.806 119 A CB -0.186 18.782 19.000 -0.053 0.000 0.847 119 A HN 0.418 nan 8.150 nan 0.000 0.482 120 I N 1.922 122.388 120.570 -0.173 0.000 2.556 120 I HA 0.195 4.371 4.170 0.010 0.000 0.284 120 I C 0.845 176.820 176.117 -0.237 0.000 1.114 120 I CA 0.293 61.434 61.300 -0.264 0.000 1.418 120 I CB 1.191 38.887 38.000 -0.507 0.000 1.394 120 I HN 0.380 nan 8.210 nan 0.000 0.552 121 T N 2.488 116.931 114.554 -0.184 0.000 2.838 121 T HA 0.421 4.777 4.350 0.010 0.000 0.292 121 T C -2.249 172.393 174.700 -0.096 0.000 1.113 121 T CA -1.678 60.349 62.100 -0.122 0.000 1.008 121 T CB 1.683 70.502 68.868 -0.081 0.000 1.259 121 T HN 0.199 nan 8.240 nan 0.000 0.520 122 P HA 0.045 nan 4.420 nan 0.000 0.223 122 P C 1.049 178.335 177.300 -0.023 0.000 1.144 122 P CA 0.788 63.877 63.100 -0.018 0.000 0.783 122 P CB 0.032 31.729 31.700 -0.004 0.000 0.771 123 R N -1.799 118.678 120.500 -0.038 0.000 2.297 123 R HA 0.105 4.451 4.340 0.010 0.000 0.197 123 R C 0.326 176.600 176.300 -0.043 0.000 0.943 123 R CA 0.293 56.371 56.100 -0.037 0.000 1.038 123 R CB -0.470 29.806 30.300 -0.041 0.000 0.957 123 R HN 0.095 nan 8.270 nan 0.000 0.484 124 T N 1.585 116.104 114.554 -0.057 0.000 2.761 124 T HA 0.019 4.375 4.350 0.010 0.000 0.287 124 T C 0.853 175.534 174.700 -0.031 0.000 0.931 124 T CA 0.338 62.402 62.100 -0.060 0.000 1.164 124 T CB 1.063 69.875 68.868 -0.092 0.000 0.876 124 T HN 0.015 nan 8.240 nan 0.000 0.534 125 K N 2.063 122.448 120.400 -0.026 0.000 2.284 125 K HA 0.474 4.800 4.320 0.010 0.000 0.198 125 K C 0.417 177.017 176.600 -0.000 0.000 1.048 125 K CA 0.223 56.504 56.287 -0.010 0.000 0.987 125 K CB 0.514 33.005 32.500 -0.014 0.000 0.800 125 K HN 0.748 nan 8.250 nan 0.000 0.486 126 A N -0.192 122.625 122.820 -0.006 0.000 2.597 126 A HA 0.561 4.887 4.320 0.010 0.000 0.292 126 A C -1.636 175.949 177.584 0.001 0.000 1.057 126 A CA -0.794 51.247 52.037 0.007 0.000 0.674 126 A CB 0.810 19.816 19.000 0.011 0.000 1.278 126 A HN 0.074 nan 8.150 nan 0.000 0.416 127 I N 1.166 121.748 120.570 0.020 0.000 2.433 127 I HA 0.455 4.631 4.170 0.010 0.000 0.292 127 I C -0.777 175.365 176.117 0.041 0.000 1.001 127 I CA -0.313 60.997 61.300 0.017 0.000 1.119 127 I CB 1.845 39.856 38.000 0.019 0.000 1.289 127 I HN 0.494 nan 8.210 nan 0.000 0.438 128 I N 7.683 128.272 120.570 0.031 0.000 2.621 128 I HA 0.298 4.474 4.170 0.010 0.000 0.276 128 I C -2.437 173.706 176.117 0.043 0.000 1.118 128 I CA -1.785 59.547 61.300 0.053 0.000 1.159 128 I CB 0.485 38.509 38.000 0.039 0.000 1.357 128 I HN 0.211 nan 8.210 nan 0.000 0.513 129 P HA 0.139 nan 4.420 nan 0.000 0.271 129 P C -0.294 177.032 177.300 0.044 0.000 1.216 129 P CA -0.099 62.978 63.100 -0.039 0.000 0.776 129 P CB 1.146 32.685 31.700 -0.269 0.000 0.881 130 V N 2.554 122.480 119.914 0.020 0.000 2.472 130 V HA 0.195 4.321 4.120 0.010 0.000 0.290 130 V C 0.596 176.722 176.094 0.053 0.000 1.037 130 V CA -0.239 62.092 62.300 0.052 0.000 0.908 130 V CB 1.448 33.282 31.823 0.019 0.000 0.985 130 V HN 0.433 nan 8.190 nan 0.000 0.454 131 S N 5.294 121.058 115.700 0.107 0.000 3.869 131 S HA 0.295 4.771 4.470 0.010 0.000 0.241 131 S C -0.175 174.464 174.600 0.064 0.000 1.363 131 S CA -0.296 57.970 58.200 0.109 0.000 0.894 131 S CB -0.467 62.834 63.200 0.168 0.000 1.519 131 S HN 0.494 nan 8.310 nan 0.000 0.470 132 L N 3.374 124.600 121.223 0.005 0.000 2.426 132 L HA 0.210 4.556 4.340 0.010 0.000 0.271 132 L C 0.206 177.046 176.870 -0.051 0.000 1.169 132 L CA 0.601 55.362 54.840 -0.131 0.000 0.836 132 L CB -0.472 41.395 42.059 -0.320 0.000 1.112 132 L HN 0.668 nan 8.230 nan 0.000 0.465 133 Y N 2.465 122.820 120.300 0.092 0.000 4.851 133 Y HA -0.216 4.337 4.550 0.005 0.000 0.235 133 Y C 1.469 177.400 175.900 0.051 0.000 0.998 133 Y CA 1.204 59.341 58.100 0.063 0.000 1.980 133 Y CB -2.108 36.383 38.460 0.053 0.000 1.561 133 Y HN 0.893 nan 8.280 nan 0.000 0.585 134 G N -0.595 108.308 108.800 0.172 0.000 2.184 134 G HA2 -0.248 3.718 3.960 0.010 0.000 0.206 134 G HA3 -0.248 3.718 3.960 0.010 0.000 0.206 134 G C -0.024 174.907 174.900 0.052 0.000 0.995 134 G CA 0.083 45.253 45.100 0.116 0.000 0.651 134 G HN 0.680 nan 8.290 nan 0.000 0.511 135 Q N 0.432 120.267 119.800 0.058 0.000 2.293 135 Q HA 0.591 4.937 4.340 0.010 0.000 0.261 135 Q C 0.450 176.511 176.000 0.103 0.000 0.960 135 Q CA -0.696 55.136 55.803 0.048 0.000 0.882 135 Q CB 1.005 29.764 28.738 0.035 0.000 1.275 135 Q HN 0.330 nan 8.270 nan 0.000 0.445 136 C N 3.175 122.559 119.300 0.140 0.000 2.662 136 C HA 0.475 4.941 4.460 0.010 0.000 0.420 136 C C 1.025 176.087 174.990 0.120 0.000 1.314 136 C CA -0.369 58.764 59.018 0.191 0.000 1.963 136 C CB -0.447 27.440 27.740 0.246 0.000 2.686 136 C HN 0.929 nan 8.230 nan 0.000 0.609 137 A N 1.993 124.821 122.820 0.014 0.000 2.346 137 A HA 0.228 4.554 4.320 0.010 0.000 0.255 137 A C 0.610 177.941 177.584 -0.422 0.000 1.113 137 A CA -0.028 51.839 52.037 -0.284 0.000 0.798 137 A CB 0.089 18.731 19.000 -0.596 0.000 1.073 137 A HN 0.858 nan 8.150 nan 0.000 0.502 138 D N 0.093 120.284 120.400 -0.348 0.000 2.608 138 D HA 0.199 4.845 4.640 0.010 0.000 0.224 138 D C 0.313 176.407 176.300 -0.344 0.000 1.123 138 D CA 0.024 53.922 54.000 -0.170 0.000 1.030 138 D CB -0.792 40.004 40.800 -0.006 0.000 1.093 138 D HN 0.362 nan 8.370 nan 0.000 0.497 139 F N 0.616 120.231 119.950 -0.559 0.000 2.234 139 F HA -0.115 4.419 4.527 0.012 0.000 0.299 139 F C 2.048 177.804 175.800 -0.073 0.000 1.087 139 F CA 0.702 58.492 58.000 -0.350 0.000 1.340 139 F CB 0.077 38.790 39.000 -0.478 0.000 1.031 139 F HN 0.206 nan 8.300 nan 0.000 0.500 140 D N 0.136 120.696 120.400 0.267 0.000 2.097 140 D HA -0.163 4.483 4.640 0.010 0.000 0.195 140 D C 2.386 178.774 176.300 0.146 0.000 0.989 140 D CA 1.528 55.684 54.000 0.259 0.000 0.827 140 D CB -0.678 40.307 40.800 0.309 0.000 0.966 140 D HN 0.217 nan 8.370 nan 0.000 0.456 141 A N 0.628 123.518 122.820 0.116 0.000 1.877 141 A HA -0.142 4.184 4.320 0.010 0.000 0.216 141 A C 2.415 180.019 177.584 0.033 0.000 1.186 141 A CA 1.055 53.129 52.037 0.062 0.000 0.620 141 A CB -0.788 18.238 19.000 0.044 0.000 0.822 141 A HN 0.198 nan 8.150 nan 0.000 0.443 142 I N 0.045 120.606 120.570 -0.013 0.000 2.179 142 I HA -0.266 3.910 4.170 0.010 0.000 0.242 142 I C 2.129 178.276 176.117 0.050 0.000 1.088 142 I CA 1.279 62.564 61.300 -0.025 0.000 1.357 142 I CB -0.477 37.429 38.000 -0.158 0.000 1.051 142 I HN 0.286 nan 8.210 nan 0.000 0.409 143 N N 1.125 119.882 118.700 0.095 0.000 2.166 143 N HA -0.142 4.604 4.740 0.010 0.000 0.186 143 N C 1.886 177.450 175.510 0.090 0.000 1.019 143 N CA 1.586 54.705 53.050 0.115 0.000 0.856 143 N CB -0.426 38.144 38.487 0.137 0.000 0.993 143 N HN 0.373 nan 8.380 nan 0.000 0.426 144 A N 1.030 123.898 122.820 0.080 0.000 1.908 144 A HA -0.087 4.239 4.320 0.010 0.000 0.218 144 A C 2.330 179.955 177.584 0.068 0.000 1.181 144 A CA 1.014 53.089 52.037 0.064 0.000 0.627 144 A CB -0.632 18.403 19.000 0.058 0.000 0.818 144 A HN 0.226 nan 8.150 nan 0.000 0.445 145 I N -0.489 120.133 120.570 0.087 0.000 2.202 145 I HA -0.220 3.956 4.170 0.010 0.000 0.242 145 I C 2.984 179.230 176.117 0.215 0.000 1.091 145 I CA 0.976 62.361 61.300 0.141 0.000 1.368 145 I CB -0.352 37.720 38.000 0.120 0.000 1.058 145 I HN 0.342 nan 8.210 nan 0.000 0.410 146 A N 0.720 123.634 122.820 0.156 0.000 1.902 146 A HA -0.245 4.081 4.320 0.010 0.000 0.217 146 A C 2.498 180.177 177.584 0.157 0.000 1.181 146 A CA 2.303 54.441 52.037 0.167 0.000 0.623 146 A CB -0.936 18.131 19.000 0.112 0.000 0.818 146 A HN 0.520 nan 8.150 nan 0.000 0.443 147 S N -0.299 115.460 115.700 0.097 0.000 2.423 147 S HA -0.176 4.300 4.470 0.010 0.000 0.231 147 S C 1.908 176.512 174.600 0.006 0.000 1.014 147 S CA 1.530 59.763 58.200 0.056 0.000 0.965 147 S CB -0.359 62.868 63.200 0.044 0.000 0.785 147 S HN 0.601 nan 8.310 nan 0.000 0.495 148 K N 0.039 120.416 120.400 -0.038 0.000 2.152 148 K HA -0.121 4.205 4.320 0.010 0.000 0.206 148 K C 0.803 177.170 176.600 -0.389 0.000 1.048 148 K CA 1.475 57.617 56.287 -0.242 0.000 0.933 148 K CB -0.220 32.072 32.500 -0.345 0.000 0.721 148 K HN 0.617 nan 8.250 nan 0.000 0.447 149 Y N -0.656 119.652 120.300 0.013 0.000 2.458 149 Y HA 0.246 4.803 4.550 0.011 0.000 0.256 149 Y C 1.123 177.030 175.900 0.012 0.000 1.159 149 Y CA 0.181 58.288 58.100 0.010 0.000 1.261 149 Y CB 0.954 39.419 38.460 0.008 0.000 1.119 149 Y HN 0.250 nan 8.280 nan 0.000 0.524 150 G N 1.402 110.265 108.800 0.105 0.000 2.225 150 G HA2 -0.317 3.649 3.960 0.010 0.000 0.267 150 G HA3 -0.317 3.649 3.960 0.010 0.000 0.267 150 G C -0.031 174.920 174.900 0.086 0.000 1.024 150 G CA 0.167 45.313 45.100 0.077 0.000 0.784 150 G HN 0.382 nan 8.290 nan 0.000 0.507 151 I N 2.246 122.881 120.570 0.109 0.000 2.331 151 I HA 0.280 4.456 4.170 0.010 0.000 0.292 151 I C -1.396 174.764 176.117 0.071 0.000 0.998 151 I CA -2.382 58.968 61.300 0.084 0.000 1.267 151 I CB 1.371 39.420 38.000 0.082 0.000 1.386 151 I HN -0.061 nan 8.210 nan 0.000 0.476 152 P HA 0.069 nan 4.420 nan 0.000 0.269 152 P C -0.732 176.608 177.300 0.066 0.000 1.209 152 P CA -0.070 63.065 63.100 0.057 0.000 0.776 152 P CB 1.186 32.913 31.700 0.045 0.000 0.876 153 V N 4.834 124.798 119.914 0.083 0.000 2.409 153 V HA 0.318 4.444 4.120 0.010 0.000 0.291 153 V C 0.480 176.643 176.094 0.116 0.000 1.020 153 V CA -0.555 61.814 62.300 0.115 0.000 0.848 153 V CB 1.217 33.143 31.823 0.170 0.000 0.990 153 V HN 0.365 nan 8.190 nan 0.000 0.430 154 I N 4.049 124.688 120.570 0.114 0.000 2.307 154 I HA 0.355 4.531 4.170 0.010 0.000 0.289 154 I C 0.485 176.693 176.117 0.152 0.000 1.021 154 I CA -0.265 61.095 61.300 0.100 0.000 1.224 154 I CB 1.239 39.281 38.000 0.069 0.000 1.376 154 I HN 0.655 nan 8.210 nan 0.000 0.470 155 E N 5.846 126.122 120.200 0.126 0.000 2.217 155 E HA -0.029 4.327 4.350 0.010 0.000 0.279 155 E C -0.557 176.125 176.600 0.136 0.000 1.068 155 E CA -0.491 56.018 56.400 0.181 0.000 0.882 155 E CB 0.645 30.285 29.700 -0.101 0.000 1.039 155 E HN 0.429 nan 8.360 nan 0.000 0.418 156 D N 4.153 124.644 120.400 0.152 0.000 2.435 156 D HA 0.127 4.773 4.640 0.010 0.000 0.230 156 D C -0.303 176.061 176.300 0.107 0.000 1.215 156 D CA -0.097 53.964 54.000 0.101 0.000 0.947 156 D CB 0.572 41.416 40.800 0.072 0.000 1.048 156 D HN 0.459 nan 8.370 nan 0.000 0.512 157 A N 3.303 126.183 122.820 0.101 0.000 2.577 157 A HA 0.471 4.797 4.320 0.010 0.000 0.280 157 A C 1.851 179.494 177.584 0.099 0.000 1.331 157 A CA 0.333 52.437 52.037 0.111 0.000 0.935 157 A CB -0.108 18.962 19.000 0.117 0.000 1.082 157 A HN 0.543 nan 8.150 nan 0.000 0.525 158 A N 0.019 122.873 122.820 0.057 0.000 1.958 158 A HA -0.255 4.071 4.320 0.010 0.000 0.221 158 A C 1.918 179.532 177.584 0.051 0.000 1.178 158 A CA 2.007 54.053 52.037 0.016 0.000 0.642 158 A CB -0.273 18.721 19.000 -0.011 0.000 0.816 158 A HN 0.618 nan 8.150 nan 0.000 0.453 159 Q N -1.104 118.747 119.800 0.085 0.000 2.282 159 Q HA 0.084 4.430 4.340 0.010 0.000 0.206 159 Q C 1.248 177.351 176.000 0.171 0.000 0.878 159 Q CA 0.614 56.490 55.803 0.122 0.000 0.944 159 Q CB 0.414 29.219 28.738 0.111 0.000 1.100 159 Q HN 0.751 nan 8.270 nan 0.000 0.509 160 S N -1.104 114.702 115.700 0.177 0.000 2.730 160 S HA 0.181 4.657 4.470 0.010 0.000 0.244 160 S C -0.040 174.690 174.600 0.216 0.000 1.022 160 S CA -0.680 57.628 58.200 0.180 0.000 1.014 160 S CB -0.092 63.188 63.200 0.132 0.000 0.963 160 S HN 0.219 nan 8.310 nan 0.000 0.540 161 F N 3.270 123.311 119.950 0.152 0.000 2.602 161 F HA 0.433 4.965 4.527 0.009 0.000 0.385 161 F C 1.497 177.536 175.800 0.398 0.000 1.063 161 F CA 1.683 59.796 58.000 0.190 0.000 1.233 161 F CB 0.035 39.118 39.000 0.139 0.000 1.067 161 F HN 0.447 nan 8.300 nan 0.000 0.564 162 G N 3.266 111.906 108.800 -0.267 0.000 2.232 162 G HA2 -0.125 3.841 3.960 0.010 0.000 0.226 162 G HA3 -0.125 3.841 3.960 0.010 0.000 0.226 162 G C 0.265 175.185 174.900 0.033 0.000 0.996 162 G CA -0.106 45.060 45.100 0.111 0.000 0.626 162 G HN 1.239 nan 8.290 nan 0.000 0.509 163 A N 0.015 122.851 122.820 0.027 0.000 2.346 163 A HA 0.758 5.084 4.320 0.010 0.000 0.252 163 A C 0.584 178.166 177.584 -0.004 0.000 1.089 163 A CA 1.084 53.133 52.037 0.021 0.000 0.797 163 A CB 0.597 19.630 19.000 0.054 0.000 1.047 163 A HN 1.161 nan 8.150 nan 0.000 0.494 164 S N -0.675 115.032 115.700 0.013 0.000 2.526 164 S HA 0.522 4.998 4.470 0.010 0.000 0.293 164 S C -1.466 173.198 174.600 0.106 0.000 1.092 164 S CA -0.225 57.987 58.200 0.021 0.000 0.980 164 S CB 1.230 64.410 63.200 -0.033 0.000 1.048 164 S HN 0.612 nan 8.310 nan 0.000 0.483 165 Y N 2.914 123.204 120.300 -0.016 0.000 2.376 165 Y HA 0.380 4.936 4.550 0.010 0.000 0.326 165 Y C 0.077 175.981 175.900 0.007 0.000 0.970 165 Y CA -0.826 57.287 58.100 0.021 0.000 1.248 165 Y CB 0.160 38.667 38.460 0.078 0.000 1.117 165 Y HN 0.829 nan 8.280 nan 0.000 0.476 166 K N 4.760 124.928 120.400 -0.387 0.000 3.077 166 K HA -0.239 4.087 4.320 0.010 0.000 0.264 166 K C 0.912 177.411 176.600 -0.168 0.000 1.008 166 K CA 0.990 57.075 56.287 -0.337 0.000 0.740 166 K CB -1.622 30.570 32.500 -0.514 0.000 1.273 166 K HN 1.314 nan 8.250 nan 0.000 0.477 167 G N -0.142 108.592 108.800 -0.109 0.000 2.176 167 G HA2 -0.362 3.604 3.960 0.010 0.000 0.253 167 G HA3 -0.362 3.604 3.960 0.010 0.000 0.253 167 G C -0.056 174.804 174.900 -0.067 0.000 0.979 167 G CA 0.682 45.733 45.100 -0.082 0.000 0.641 167 G HN 0.390 nan 8.290 nan 0.000 0.530 168 K N 0.546 120.925 120.400 -0.035 0.000 2.270 168 K HA 0.592 4.918 4.320 0.010 0.000 0.255 168 K C 0.359 176.948 176.600 -0.019 0.000 0.936 168 K CA -1.109 55.166 56.287 -0.020 0.000 0.809 168 K CB 0.693 33.211 32.500 0.029 0.000 1.131 168 K HN 0.019 nan 8.250 nan 0.000 0.427 169 R N 1.712 122.163 120.500 -0.082 0.000 2.491 169 R HA 0.039 4.385 4.340 0.010 0.000 0.283 169 R C 0.071 176.302 176.300 -0.115 0.000 1.072 169 R CA -0.064 55.966 56.100 -0.117 0.000 1.048 169 R CB 1.094 31.282 30.300 -0.187 0.000 0.983 169 R HN 0.719 nan 8.270 nan 0.000 0.450 170 S N 0.632 116.271 115.700 -0.102 0.000 2.558 170 S HA -0.074 4.402 4.470 0.010 0.000 0.287 170 S C 0.739 175.219 174.600 -0.200 0.000 1.321 170 S CA 0.477 58.602 58.200 -0.125 0.000 1.048 170 S CB 0.103 63.275 63.200 -0.048 0.000 0.844 170 S HN 0.753 nan 8.310 nan 0.000 0.512 171 C N 2.385 121.563 119.300 -0.203 0.000 5.461 171 C HA -0.112 4.354 4.460 0.010 0.000 0.227 171 C C 0.870 175.751 174.990 -0.182 0.000 1.350 171 C CA 0.662 59.549 59.018 -0.218 0.000 1.285 171 C CB -2.557 24.889 27.740 -0.491 0.000 2.111 171 C HN 0.955 nan 8.230 nan 0.000 0.625 172 N N -0.007 118.583 118.700 -0.184 0.000 2.433 172 N HA 0.459 5.205 4.740 0.010 0.000 0.270 172 N C 0.469 175.896 175.510 -0.138 0.000 1.354 172 N CA -0.090 52.892 53.050 -0.112 0.000 0.889 172 N CB 0.074 38.513 38.487 -0.080 0.000 1.285 172 N HN 0.597 nan 8.380 nan 0.000 0.503 173 L N -1.148 119.911 121.223 -0.274 0.000 2.664 173 L HA 0.373 4.719 4.340 0.010 0.000 0.233 173 L C 0.268 176.945 176.870 -0.322 0.000 1.113 173 L CA 0.027 54.654 54.840 -0.356 0.000 0.896 173 L CB 0.016 41.637 42.059 -0.729 0.000 1.163 173 L HN 0.185 nan 8.230 nan 0.000 0.497 174 S N -3.654 111.903 115.700 -0.238 0.000 2.724 174 S HA 0.219 4.695 4.470 0.010 0.000 0.278 174 S C 0.618 175.204 174.600 -0.023 0.000 1.190 174 S CA -0.121 58.023 58.200 -0.095 0.000 0.860 174 S CB 1.089 64.235 63.200 -0.090 0.000 1.206 174 S HN -0.092 nan 8.310 nan 0.000 0.507 175 T N 0.423 114.993 114.554 0.028 0.000 2.653 175 T HA 0.026 4.382 4.350 0.010 0.000 0.268 175 T C 0.777 175.509 174.700 0.054 0.000 1.035 175 T CA 2.020 64.148 62.100 0.046 0.000 1.154 175 T CB -0.450 68.451 68.868 0.054 0.000 0.862 175 T HN 1.137 nan 8.240 nan 0.000 0.441 176 V N -0.974 118.970 119.914 0.049 0.000 3.204 176 V HA 0.725 4.851 4.120 0.010 0.000 0.298 176 V C -2.032 174.104 176.094 0.070 0.000 1.328 176 V CA -0.534 61.811 62.300 0.075 0.000 1.035 176 V CB 2.004 33.868 31.823 0.068 0.000 1.095 176 V HN 0.468 nan 8.190 nan 0.000 0.442 177 A N 3.377 126.274 122.820 0.127 0.000 2.498 177 A HA 0.923 5.249 4.320 0.010 0.000 0.298 177 A C -0.993 176.706 177.584 0.191 0.000 1.075 177 A CA -0.389 51.728 52.037 0.133 0.000 0.714 177 A CB 1.819 20.881 19.000 0.104 0.000 1.299 177 A HN 1.258 nan 8.150 nan 0.000 0.407 178 C N 0.118 119.503 119.300 0.143 0.000 2.563 178 C HA 0.964 5.430 4.460 0.010 0.000 0.314 178 C C 0.491 175.538 174.990 0.094 0.000 1.199 178 C CA -0.432 58.647 59.018 0.101 0.000 1.564 178 C CB 1.369 29.133 27.740 0.040 0.000 2.173 178 C HN 1.014 nan 8.230 nan 0.000 0.485 179 T N 0.296 114.860 114.554 0.017 0.000 2.865 179 T HA 0.731 5.087 4.350 0.010 0.000 0.294 179 T C -1.111 173.397 174.700 -0.319 0.000 1.119 179 T CA -0.165 61.885 62.100 -0.083 0.000 1.007 179 T CB 1.808 70.676 68.868 -0.001 0.000 1.225 179 T HN 0.837 nan 8.240 nan 0.000 0.515 180 S N 0.533 116.021 115.700 -0.353 0.000 2.513 180 S HA 0.672 5.148 4.470 0.010 0.000 0.299 180 S C -0.985 173.335 174.600 -0.467 0.000 1.087 180 S CA -0.603 57.385 58.200 -0.354 0.000 1.012 180 S CB 0.564 63.702 63.200 -0.102 0.000 1.044 180 S HN 0.515 nan 8.310 nan 0.000 0.485 181 F N 3.124 123.083 119.950 0.015 0.000 2.772 181 F HA 0.394 4.928 4.527 0.011 0.000 0.302 181 F C 0.269 176.095 175.800 0.044 0.000 1.136 181 F CA -1.438 56.547 58.000 -0.026 0.000 1.322 181 F CB -0.451 38.482 39.000 -0.111 0.000 0.967 181 F HN 0.582 nan 8.300 nan 0.000 0.513 182 F N 3.907 123.891 119.950 0.056 0.000 2.635 182 F HA 0.054 4.589 4.527 0.013 0.000 0.379 182 F C -1.303 174.547 175.800 0.083 0.000 1.094 182 F CA -1.838 56.192 58.000 0.049 0.000 1.300 182 F CB 0.717 39.713 39.000 -0.007 0.000 1.035 182 F HN -0.092 nan 8.300 nan 0.000 0.581 183 P HA -0.212 nan 4.420 nan 0.000 0.217 183 P C 1.343 178.641 177.300 -0.003 0.000 1.148 183 P CA 2.298 65.287 63.100 -0.184 0.000 0.828 183 P CB -0.091 31.439 31.700 -0.282 0.000 0.783 184 S N -2.766 112.983 115.700 0.081 0.000 2.562 184 S HA 0.044 4.520 4.470 0.010 0.000 0.221 184 S C 0.952 175.697 174.600 0.242 0.000 0.975 184 S CA 0.081 58.414 58.200 0.223 0.000 0.918 184 S CB -0.638 62.761 63.200 0.333 0.000 0.772 184 S HN -0.075 nan 8.310 nan 0.000 0.531 185 K N 2.389 122.938 120.400 0.248 0.000 2.319 185 K HA 0.230 4.556 4.320 0.010 0.000 0.265 185 K C -1.812 174.909 176.600 0.201 0.000 1.000 185 K CA -2.065 54.351 56.287 0.215 0.000 0.943 185 K CB -0.308 32.312 32.500 0.200 0.000 0.950 185 K HN -0.014 nan 8.250 nan 0.000 0.485 186 P HA -0.163 nan 4.420 nan 0.000 0.215 186 P C 0.158 177.573 177.300 0.191 0.000 1.157 186 P CA 0.944 64.239 63.100 0.324 0.000 0.874 186 P CB 0.196 32.180 31.700 0.473 0.000 0.790 187 L N -0.347 120.831 121.223 -0.076 0.000 2.262 187 L HA 0.643 4.989 4.340 0.010 0.000 0.288 187 L C 0.045 176.896 176.870 -0.032 0.000 1.035 187 L CA -0.251 54.371 54.840 -0.364 0.000 0.820 187 L CB 0.344 41.919 42.059 -0.807 0.000 1.204 187 L HN -0.109 nan 8.230 nan 0.000 0.424 188 G N 3.555 112.328 108.800 -0.045 0.000 2.620 188 G HA2 0.567 4.533 3.960 0.010 0.000 0.301 188 G HA3 0.567 4.533 3.960 0.010 0.000 0.301 188 G C -0.517 174.337 174.900 -0.077 0.000 1.347 188 G CA -0.232 44.891 45.100 0.038 0.000 0.971 188 G HN 0.962 nan 8.290 nan 0.000 0.488 189 C N -0.786 118.485 119.300 -0.049 0.000 2.536 189 C HA 0.643 5.109 4.460 0.010 0.000 0.385 189 C C 0.660 175.654 174.990 0.008 0.000 2.253 189 C CA -1.035 57.886 59.018 -0.163 0.000 1.823 189 C CB -0.149 27.507 27.740 -0.139 0.000 2.000 189 C HN 0.706 nan 8.230 nan 0.000 0.444 190 Y N 0.985 121.236 120.300 -0.080 0.000 2.801 190 Y HA 0.501 5.057 4.550 0.009 0.000 0.318 190 Y C 1.202 177.048 175.900 -0.090 0.000 1.073 190 Y CA 0.044 58.091 58.100 -0.088 0.000 1.360 190 Y CB -0.143 38.276 38.460 -0.067 0.000 1.220 190 Y HN 1.085 nan 8.280 nan 0.000 0.536 191 G N -0.855 107.973 108.800 0.046 0.000 2.348 191 G HA2 0.026 3.992 3.960 0.010 0.000 0.296 191 G HA3 0.026 3.992 3.960 0.010 0.000 0.296 191 G C -1.934 172.968 174.900 0.004 0.000 1.258 191 G CA -0.888 44.217 45.100 0.008 0.000 0.868 191 G HN -0.089 nan 8.290 nan 0.000 0.488 192 D N 0.274 120.708 120.400 0.057 0.000 2.345 192 D HA 0.552 5.198 4.640 0.010 0.000 0.247 192 D C 0.381 176.747 176.300 0.110 0.000 1.108 192 D CA 1.107 55.176 54.000 0.115 0.000 0.894 192 D CB 1.551 42.428 40.800 0.128 0.000 1.203 192 D HN 0.889 nan 8.370 nan 0.000 0.430 193 G N -0.562 108.323 108.800 0.142 0.000 2.579 193 G HA2 0.578 4.544 3.960 0.010 0.000 0.292 193 G HA3 0.578 4.544 3.960 0.010 0.000 0.292 193 G C -0.958 174.002 174.900 0.099 0.000 1.484 193 G CA -0.400 44.804 45.100 0.175 0.000 0.813 193 G HN 0.619 nan 8.290 nan 0.000 0.515 194 G N -1.401 107.414 108.800 0.026 0.000 2.663 194 G HA2 1.057 5.023 3.960 0.010 0.000 0.299 194 G HA3 1.057 5.023 3.960 0.010 0.000 0.299 194 G C -1.101 173.668 174.900 -0.217 0.000 1.372 194 G CA 0.278 45.191 45.100 -0.312 0.000 0.781 194 G HN 2.047 nan 8.290 nan 0.000 0.491 195 A N -0.962 121.667 122.820 -0.318 0.000 2.612 195 A HA 0.814 5.140 4.320 0.010 0.000 0.293 195 A C -1.546 175.897 177.584 -0.234 0.000 1.075 195 A CA -0.542 51.352 52.037 -0.239 0.000 0.680 195 A CB 1.166 20.034 19.000 -0.221 0.000 1.279 195 A HN 0.855 nan 8.150 nan 0.000 0.411 196 I N 0.313 120.691 120.570 -0.320 0.000 2.569 196 I HA 0.626 4.802 4.170 0.010 0.000 0.296 196 I C -1.389 174.516 176.117 -0.353 0.000 1.028 196 I CA -0.403 60.789 61.300 -0.179 0.000 1.082 196 I CB 1.954 39.898 38.000 -0.095 0.000 1.264 196 I HN 0.542 nan 8.210 nan 0.000 0.429 197 F N 2.616 122.610 119.950 0.073 0.000 2.551 197 F HA 0.712 5.245 4.527 0.009 0.000 0.316 197 F C 0.247 176.105 175.800 0.097 0.000 1.089 197 F CA -0.594 57.470 58.000 0.108 0.000 0.915 197 F CB 2.308 41.383 39.000 0.125 0.000 1.186 197 F HN 0.275 nan 8.300 nan 0.000 0.456 198 T N 0.570 115.308 114.554 0.307 0.000 2.802 198 T HA 0.302 4.658 4.350 0.010 0.000 0.311 198 T C -0.242 174.633 174.700 0.292 0.000 1.405 198 T CA -0.589 61.656 62.100 0.242 0.000 1.016 198 T CB 1.378 70.349 68.868 0.171 0.000 1.352 198 T HN 0.567 nan 8.240 nan 0.000 0.498 199 N N 1.055 119.884 118.700 0.215 0.000 2.282 199 N HA 0.137 4.883 4.740 0.010 0.000 0.185 199 N C -0.506 175.159 175.510 0.258 0.000 1.099 199 N CA 0.092 53.251 53.050 0.182 0.000 0.878 199 N CB 0.377 38.916 38.487 0.088 0.000 0.993 199 N HN 0.643 nan 8.380 nan 0.000 0.481 200 D N 0.903 121.445 120.400 0.236 0.000 2.295 200 D HA 0.078 4.724 4.640 0.010 0.000 0.248 200 D C 0.685 177.082 176.300 0.162 0.000 1.154 200 D CA -0.260 53.842 54.000 0.170 0.000 0.857 200 D CB 0.985 41.840 40.800 0.091 0.000 1.117 200 D HN -0.097 nan 8.370 nan 0.000 0.468 201 D N 2.948 123.453 120.400 0.175 0.000 2.104 201 D HA -0.211 4.435 4.640 0.010 0.000 0.194 201 D C 1.453 177.706 176.300 -0.078 0.000 0.994 201 D CA 1.001 55.036 54.000 0.059 0.000 0.830 201 D CB -0.002 40.863 40.800 0.108 0.000 0.959 201 D HN 0.720 nan 8.370 nan 0.000 0.452 202 E N 0.046 120.233 120.200 -0.021 0.000 2.077 202 E HA -0.167 4.189 4.350 0.010 0.000 0.193 202 E C 2.165 178.731 176.600 -0.056 0.000 0.989 202 E CA 0.454 56.834 56.400 -0.034 0.000 0.800 202 E CB -0.084 29.612 29.700 -0.006 0.000 0.746 202 E HN 0.039 nan 8.360 nan 0.000 0.452 203 L N 0.833 122.031 121.223 -0.041 0.000 2.046 203 L HA -0.084 4.262 4.340 0.010 0.000 0.208 203 L C 2.312 179.123 176.870 -0.099 0.000 1.077 203 L CA 2.123 56.938 54.840 -0.042 0.000 0.747 203 L CB -0.723 41.334 42.059 -0.002 0.000 0.896 203 L HN 0.224 nan 8.230 nan 0.000 0.432 204 A N -1.901 120.804 122.820 -0.193 0.000 1.933 204 A HA -0.200 4.126 4.320 0.010 0.000 0.218 204 A C 2.260 179.666 177.584 -0.296 0.000 1.175 204 A CA 2.202 54.032 52.037 -0.345 0.000 0.628 204 A CB -1.114 17.332 19.000 -0.924 0.000 0.814 204 A HN 0.491 nan 8.150 nan 0.000 0.444 205 T N 0.351 114.753 114.554 -0.254 0.000 2.684 205 T HA -0.075 4.281 4.350 0.010 0.000 0.267 205 T C 2.247 176.886 174.700 -0.103 0.000 1.036 205 T CA 1.785 63.788 62.100 -0.161 0.000 1.148 205 T CB -0.491 68.309 68.868 -0.113 0.000 0.863 205 T HN 0.611 nan 8.240 nan 0.000 0.436 206 A N 0.986 123.757 122.820 -0.081 0.000 1.877 206 A HA -0.027 4.299 4.320 0.010 0.000 0.216 206 A C 2.303 179.854 177.584 -0.055 0.000 1.186 206 A CA 1.288 53.294 52.037 -0.052 0.000 0.620 206 A CB -0.811 18.167 19.000 -0.037 0.000 0.822 206 A HN 0.524 nan 8.150 nan 0.000 0.443 207 I N -0.867 119.661 120.570 -0.070 0.000 2.179 207 I HA -0.295 3.881 4.170 0.010 0.000 0.242 207 I C 2.784 178.859 176.117 -0.070 0.000 1.088 207 I CA 1.581 62.841 61.300 -0.066 0.000 1.357 207 I CB -0.354 37.605 38.000 -0.070 0.000 1.051 207 I HN 0.281 nan 8.210 nan 0.000 0.409 208 R N 0.301 120.748 120.500 -0.087 0.000 2.105 208 R HA -0.200 4.146 4.340 0.010 0.000 0.239 208 R C 2.338 178.606 176.300 -0.054 0.000 1.135 208 R CA 1.434 57.488 56.100 -0.075 0.000 0.967 208 R CB -0.307 29.938 30.300 -0.091 0.000 0.861 208 R HN 0.508 nan 8.270 nan 0.000 0.442 209 Q N 0.331 120.103 119.800 -0.047 0.000 2.016 209 Q HA -0.108 4.238 4.340 0.010 0.000 0.200 209 Q C 2.225 178.217 176.000 -0.012 0.000 0.978 209 Q CA 1.307 57.096 55.803 -0.023 0.000 0.833 209 Q CB -0.120 28.608 28.738 -0.016 0.000 0.895 209 Q HN 0.331 nan 8.270 nan 0.000 0.427 210 I N 0.965 121.521 120.570 -0.023 0.000 2.194 210 I HA -0.324 3.852 4.170 0.010 0.000 0.246 210 I C 2.345 178.429 176.117 -0.055 0.000 1.093 210 I CA 1.143 62.428 61.300 -0.025 0.000 1.355 210 I CB -0.389 37.593 38.000 -0.030 0.000 1.046 210 I HN 0.187 nan 8.210 nan 0.000 0.413 211 A N 0.587 123.369 122.820 -0.064 0.000 2.070 211 A HA -0.098 4.228 4.320 0.010 0.000 0.220 211 A C 1.326 178.840 177.584 -0.116 0.000 1.159 211 A CA 1.096 53.081 52.037 -0.088 0.000 0.656 211 A CB -0.380 18.579 19.000 -0.070 0.000 0.800 211 A HN 0.425 nan 8.150 nan 0.000 0.453 212 R N -0.720 119.737 120.500 -0.072 0.000 2.651 212 R HA 0.296 4.642 4.340 0.010 0.000 0.282 212 R C -0.675 175.672 176.300 0.078 0.000 1.565 212 R CA -0.607 55.477 56.100 -0.028 0.000 1.661 212 R CB 0.104 30.413 30.300 0.016 0.000 1.189 212 R HN 0.441 nan 8.270 nan 0.000 0.621 213 H N 0.479 119.592 119.070 0.071 0.000 2.731 213 H HA -0.206 4.356 4.556 0.010 0.000 0.305 213 H C 1.102 176.540 175.328 0.184 0.000 1.132 213 H CA 1.425 57.541 56.048 0.114 0.000 1.148 213 H CB -1.019 28.843 29.762 0.166 0.000 1.379 213 H HN 1.031 nan 8.280 nan 0.000 0.398 214 G N 0.400 109.295 108.800 0.158 0.000 2.179 214 G HA2 -0.345 3.621 3.960 0.010 0.000 0.257 214 G HA3 -0.345 3.621 3.960 0.010 0.000 0.257 214 G C 0.188 175.150 174.900 0.103 0.000 1.010 214 G CA 0.708 45.877 45.100 0.115 0.000 0.736 214 G HN 0.613 nan 8.290 nan 0.000 0.513 215 Q N 0.007 119.850 119.800 0.071 0.000 2.314 215 Q HA 0.389 4.735 4.340 0.010 0.000 0.258 215 Q C 1.189 177.168 176.000 -0.035 0.000 0.954 215 Q CA 0.240 55.997 55.803 -0.076 0.000 0.890 215 Q CB 0.777 29.432 28.738 -0.139 0.000 1.210 215 Q HN 0.526 nan 8.270 nan 0.000 0.410 216 D N 2.284 122.678 120.400 -0.010 0.000 2.380 216 D HA -0.015 4.631 4.640 0.010 0.000 0.212 216 D C 0.149 176.446 176.300 -0.005 0.000 1.021 216 D CA 0.409 54.419 54.000 0.016 0.000 0.884 216 D CB 0.506 41.343 40.800 0.063 0.000 1.001 216 D HN 0.515 nan 8.370 nan 0.000 0.506 217 R N -0.883 119.612 120.500 -0.008 0.000 2.739 217 R HA 0.591 4.937 4.340 0.010 0.000 0.271 217 R C -0.785 175.451 176.300 -0.107 0.000 1.010 217 R CA -1.138 54.929 56.100 -0.055 0.000 0.897 217 R CB 1.315 31.583 30.300 -0.053 0.000 1.236 217 R HN -0.221 nan 8.270 nan 0.000 0.466 218 R N 0.829 121.212 120.500 -0.194 0.000 2.640 218 R HA -0.041 4.305 4.340 0.010 0.000 0.270 218 R C -0.523 175.586 176.300 -0.319 0.000 1.024 218 R CA 1.041 56.917 56.100 -0.373 0.000 1.085 218 R CB -0.404 29.539 30.300 -0.596 0.000 0.963 218 R HN 0.777 nan 8.270 nan 0.000 0.426 219 Y N -1.346 118.920 120.300 -0.057 0.000 4.779 219 Y HA -0.316 4.240 4.550 0.010 0.000 0.284 219 Y C -0.024 175.861 175.900 -0.025 0.000 0.973 219 Y CA 1.717 59.814 58.100 -0.005 0.000 1.792 219 Y CB -2.234 36.247 38.460 0.036 0.000 1.120 219 Y HN 0.768 nan 8.280 nan 0.000 0.450 220 H N 1.487 120.450 119.070 -0.178 0.000 2.658 220 H HA 0.429 4.991 4.556 0.010 0.000 0.337 220 H C -0.745 174.398 175.328 -0.310 0.000 1.009 220 H CA -0.453 55.517 56.048 -0.130 0.000 1.231 220 H CB 0.761 30.502 29.762 -0.035 0.000 1.508 220 H HN 0.264 nan 8.280 nan 0.000 0.517 221 H N 7.178 126.086 119.070 -0.271 0.000 2.638 221 H HA 0.088 4.650 4.556 0.010 0.000 0.317 221 H C 0.888 176.084 175.328 -0.220 0.000 1.006 221 H CA -0.372 55.584 56.048 -0.152 0.000 1.222 221 H CB 1.632 31.351 29.762 -0.073 0.000 1.419 221 H HN 0.611 nan 8.280 nan 0.000 0.489 222 I N 0.441 120.981 120.570 -0.050 0.000 3.645 222 I HA 0.141 4.317 4.170 0.010 0.000 0.300 222 I C 0.899 177.016 176.117 0.001 0.000 1.260 222 I CA 0.266 61.541 61.300 -0.042 0.000 1.365 222 I CB 0.174 38.183 38.000 0.016 0.000 1.077 222 I HN 0.292 nan 8.210 nan 0.000 0.439 223 R N -0.096 120.420 120.500 0.026 0.000 2.799 223 R HA 0.681 5.027 4.340 0.010 0.000 0.270 223 R C -1.334 174.988 176.300 0.036 0.000 1.010 223 R CA -0.949 55.164 56.100 0.023 0.000 0.916 223 R CB 1.391 31.700 30.300 0.015 0.000 1.228 223 R HN -0.136 nan 8.270 nan 0.000 0.469 224 V N 1.775 121.701 119.914 0.020 0.000 2.529 224 V HA 0.322 4.448 4.120 0.010 0.000 0.292 224 V C 0.769 176.878 176.094 0.025 0.000 1.028 224 V CA 1.145 63.457 62.300 0.020 0.000 1.074 224 V CB 0.601 32.427 31.823 0.006 0.000 0.958 224 V HN 0.921 nan 8.190 nan 0.000 0.481 225 G N 3.691 112.517 108.800 0.043 0.000 3.257 225 G HA2 0.852 4.818 3.960 0.010 0.000 0.205 225 G HA3 0.852 4.818 3.960 0.010 0.000 0.205 225 G C -0.683 174.209 174.900 -0.013 0.000 1.234 225 G CA 0.072 45.182 45.100 0.017 0.000 0.918 225 G HN 1.140 nan 8.290 nan 0.000 0.602 226 V N -2.804 117.042 119.914 -0.114 0.000 3.202 226 V HA 0.726 4.852 4.120 0.010 0.000 0.306 226 V C -1.406 174.404 176.094 -0.475 0.000 1.283 226 V CA -1.291 60.906 62.300 -0.173 0.000 1.065 226 V CB 1.857 33.620 31.823 -0.100 0.000 1.079 226 V HN 0.676 nan 8.190 nan 0.000 0.448 227 N N 1.458 119.931 118.700 -0.378 0.000 2.485 227 N HA 0.558 5.304 4.740 0.010 0.000 0.243 227 N C -1.012 174.409 175.510 -0.148 0.000 0.987 227 N CA 0.329 53.166 53.050 -0.355 0.000 0.940 227 N CB 1.175 39.586 38.487 -0.126 0.000 1.122 227 N HN 0.961 nan 8.380 nan 0.000 0.509 228 S N 3.902 119.523 115.700 -0.131 0.000 2.673 228 S HA 0.525 5.001 4.470 0.010 0.000 0.256 228 S C -1.142 173.429 174.600 -0.049 0.000 1.141 228 S CA -0.697 57.462 58.200 -0.068 0.000 1.109 228 S CB 0.160 63.322 63.200 -0.063 0.000 1.101 228 S HN 0.603 nan 8.310 nan 0.000 0.471 229 R N 1.859 122.345 120.500 -0.023 0.000 2.771 229 R HA 0.517 4.863 4.340 0.010 0.000 0.274 229 R C -1.555 174.753 176.300 0.012 0.000 0.987 229 R CA -1.016 55.079 56.100 -0.008 0.000 0.908 229 R CB 1.649 31.950 30.300 0.001 0.000 1.213 229 R HN 0.457 nan 8.270 nan 0.000 0.468 230 L N 2.393 123.626 121.223 0.017 0.000 2.260 230 L HA 0.245 4.591 4.340 0.010 0.000 0.289 230 L C -0.680 176.206 176.870 0.026 0.000 1.057 230 L CA -0.147 54.712 54.840 0.032 0.000 0.811 230 L CB 0.623 42.706 42.059 0.040 0.000 1.184 230 L HN 0.431 nan 8.230 nan 0.000 0.429 231 D N 3.364 123.785 120.400 0.034 0.000 2.506 231 D HA -0.036 4.610 4.640 0.010 0.000 0.234 231 D C 1.254 177.579 176.300 0.042 0.000 1.143 231 D CA 0.419 54.448 54.000 0.048 0.000 0.871 231 D CB 1.013 41.843 40.800 0.049 0.000 1.190 231 D HN 0.686 nan 8.370 nan 0.000 0.459 232 T N 2.141 116.738 114.554 0.070 0.000 2.699 232 T HA -0.174 4.182 4.350 0.010 0.000 0.268 232 T C 2.156 176.885 174.700 0.048 0.000 1.036 232 T CA 0.767 62.907 62.100 0.065 0.000 1.147 232 T CB -0.150 68.784 68.868 0.111 0.000 0.862 232 T HN 0.338 nan 8.240 nan 0.000 0.446 233 L N 0.742 122.010 121.223 0.074 0.000 2.043 233 L HA -0.198 4.148 4.340 0.010 0.000 0.212 233 L C 3.055 179.916 176.870 -0.014 0.000 1.075 233 L CA 1.297 56.163 54.840 0.043 0.000 0.752 233 L CB -0.510 41.588 42.059 0.064 0.000 0.891 233 L HN 0.257 nan 8.230 nan 0.000 0.432 234 Q N -0.674 119.113 119.800 -0.022 0.000 2.119 234 Q HA -0.112 4.234 4.340 0.010 0.000 0.201 234 Q C 2.388 178.304 176.000 -0.140 0.000 0.972 234 Q CA 1.517 57.274 55.803 -0.077 0.000 0.847 234 Q CB -0.383 28.331 28.738 -0.040 0.000 0.903 234 Q HN 0.539 nan 8.270 nan 0.000 0.433 235 A N 1.299 124.056 122.820 -0.105 0.000 1.902 235 A HA -0.105 4.221 4.320 0.010 0.000 0.217 235 A C 2.345 179.849 177.584 -0.133 0.000 1.181 235 A CA 1.960 53.915 52.037 -0.137 0.000 0.623 235 A CB -0.678 18.273 19.000 -0.082 0.000 0.818 235 A HN 0.359 nan 8.150 nan 0.000 0.443 236 A N -0.312 122.457 122.820 -0.085 0.000 1.933 236 A HA -0.057 4.269 4.320 0.010 0.000 0.218 236 A C 2.096 179.606 177.584 -0.123 0.000 1.175 236 A CA 1.498 53.490 52.037 -0.076 0.000 0.628 236 A CB -0.566 18.413 19.000 -0.036 0.000 0.814 236 A HN 0.503 nan 8.150 nan 0.000 0.444 237 I N -0.542 119.924 120.570 -0.172 0.000 2.252 237 I HA -0.224 3.952 4.170 0.010 0.000 0.245 237 I C 2.232 178.157 176.117 -0.321 0.000 1.102 237 I CA 0.972 62.103 61.300 -0.282 0.000 1.385 237 I CB -0.228 37.526 38.000 -0.411 0.000 1.064 237 I HN 0.265 nan 8.210 nan 0.000 0.414 238 L N -0.012 121.017 121.223 -0.324 0.000 2.201 238 L HA -0.196 4.150 4.340 0.010 0.000 0.212 238 L C 2.432 179.138 176.870 -0.273 0.000 1.105 238 L CA 0.979 55.596 54.840 -0.371 0.000 0.775 238 L CB -0.410 41.333 42.059 -0.527 0.000 0.913 238 L HN 0.265 nan 8.230 nan 0.000 0.440 239 L N 0.103 121.208 121.223 -0.196 0.000 1.989 239 L HA -0.157 4.189 4.340 0.010 0.000 0.211 239 L C -0.133 176.687 176.870 -0.083 0.000 1.071 239 L CA 1.540 56.306 54.840 -0.124 0.000 0.749 239 L CB -1.778 40.231 42.059 -0.083 0.000 0.890 239 L HN 0.252 nan 8.230 nan 0.000 0.431 240 P HA -0.129 nan 4.420 nan 0.000 0.223 240 P C 1.179 178.462 177.300 -0.028 0.000 1.151 240 P CA 1.294 64.370 63.100 -0.039 0.000 0.787 240 P CB 0.061 31.738 31.700 -0.038 0.000 0.788 241 K N -0.505 119.846 120.400 -0.082 0.000 2.057 241 K HA -0.086 4.240 4.320 0.010 0.000 0.206 241 K C 2.080 178.667 176.600 -0.022 0.000 1.050 241 K CA 0.797 57.046 56.287 -0.063 0.000 0.935 241 K CB -0.749 31.651 32.500 -0.167 0.000 0.715 241 K HN 0.024 nan 8.250 nan 0.000 0.439 242 L N 1.856 123.026 121.223 -0.088 0.000 2.093 242 L HA -0.143 4.203 4.340 0.010 0.000 0.208 242 L C 2.051 178.991 176.870 0.117 0.000 1.085 242 L CA 1.747 56.570 54.840 -0.028 0.000 0.755 242 L CB -0.327 41.667 42.059 -0.108 0.000 0.904 242 L HN 0.184 nan 8.230 nan 0.000 0.435 243 E N -0.155 120.092 120.200 0.078 0.000 2.130 243 E HA -0.236 4.120 4.350 0.010 0.000 0.196 243 E C 1.901 178.584 176.600 0.139 0.000 0.998 243 E CA 1.848 58.310 56.400 0.103 0.000 0.806 243 E CB -0.203 29.534 29.700 0.062 0.000 0.738 243 E HN 0.774 nan 8.360 nan 0.000 0.459 244 I N -2.318 118.345 120.570 0.154 0.000 3.928 244 I HA 0.118 4.294 4.170 0.010 0.000 0.335 244 I C 1.558 177.818 176.117 0.239 0.000 1.325 244 I CA -0.302 61.102 61.300 0.173 0.000 1.107 244 I CB 0.007 38.108 38.000 0.167 0.000 1.014 244 I HN -0.072 nan 8.210 nan 0.000 0.400 245 F N 2.806 122.807 119.950 0.085 0.000 2.113 245 F HA -0.074 4.458 4.527 0.009 0.000 0.297 245 F C 2.424 178.302 175.800 0.131 0.000 1.103 245 F CA 1.657 59.711 58.000 0.090 0.000 1.248 245 F CB -0.149 38.873 39.000 0.036 0.000 0.999 245 F HN 0.074 nan 8.300 nan 0.000 0.475 246 E N 0.349 120.580 120.200 0.052 0.000 2.085 246 E HA -0.281 4.075 4.350 0.010 0.000 0.194 246 E C 2.209 178.769 176.600 -0.066 0.000 0.994 246 E CA 1.468 57.841 56.400 -0.046 0.000 0.801 246 E CB -0.500 29.250 29.700 0.084 0.000 0.743 246 E HN 0.627 nan 8.360 nan 0.000 0.453 247 E N 0.901 121.107 120.200 0.009 0.000 2.058 247 E HA -0.222 4.134 4.350 0.010 0.000 0.194 247 E C 1.843 178.424 176.600 -0.032 0.000 0.997 247 E CA 1.223 57.628 56.400 0.009 0.000 0.801 247 E CB 0.057 29.792 29.700 0.059 0.000 0.746 247 E HN 0.281 nan 8.360 nan 0.000 0.450 248 E N 0.178 120.365 120.200 -0.020 0.000 2.153 248 E HA -0.184 4.172 4.350 0.010 0.000 0.194 248 E C 2.216 178.752 176.600 -0.107 0.000 0.988 248 E CA 1.043 57.403 56.400 -0.067 0.000 0.811 248 E CB -0.091 29.649 29.700 0.065 0.000 0.746 248 E HN 0.411 nan 8.360 nan 0.000 0.466 249 I N 1.097 121.549 120.570 -0.196 0.000 2.179 249 I HA -0.273 3.903 4.170 0.010 0.000 0.242 249 I C 2.599 178.668 176.117 -0.081 0.000 1.088 249 I CA 0.928 62.120 61.300 -0.181 0.000 1.357 249 I CB -0.363 37.449 38.000 -0.314 0.000 1.051 249 I HN 0.080 nan 8.210 nan 0.000 0.409 250 A N 1.073 123.844 122.820 -0.082 0.000 1.883 250 A HA -0.200 4.126 4.320 0.010 0.000 0.217 250 A C 2.312 179.861 177.584 -0.058 0.000 1.186 250 A CA 1.592 53.597 52.037 -0.053 0.000 0.624 250 A CB -0.949 18.024 19.000 -0.045 0.000 0.822 250 A HN 0.389 nan 8.150 nan 0.000 0.444 251 L N -1.276 119.896 121.223 -0.084 0.000 2.046 251 L HA -0.218 4.128 4.340 0.010 0.000 0.208 251 L C 2.871 179.667 176.870 -0.123 0.000 1.077 251 L CA 1.624 56.394 54.840 -0.118 0.000 0.747 251 L CB -0.481 41.462 42.059 -0.193 0.000 0.896 251 L HN 0.361 nan 8.230 nan 0.000 0.432 252 R N -0.491 119.954 120.500 -0.091 0.000 2.103 252 R HA -0.201 4.145 4.340 0.010 0.000 0.242 252 R C 2.393 178.649 176.300 -0.074 0.000 1.142 252 R CA 1.325 57.393 56.100 -0.053 0.000 0.960 252 R CB -0.294 30.051 30.300 0.074 0.000 0.858 252 R HN 0.396 nan 8.270 nan 0.000 0.439 253 Q N 0.838 120.633 119.800 -0.008 0.000 2.096 253 Q HA -0.155 4.191 4.340 0.010 0.000 0.204 253 Q C 1.847 177.804 176.000 -0.072 0.000 0.982 253 Q CA 1.506 57.314 55.803 0.009 0.000 0.850 253 Q CB -0.146 28.617 28.738 0.041 0.000 0.901 253 Q HN 0.413 nan 8.270 nan 0.000 0.422 254 K N 0.070 120.417 120.400 -0.089 0.000 2.097 254 K HA -0.039 4.287 4.320 0.010 0.000 0.205 254 K C 2.235 178.734 176.600 -0.168 0.000 1.050 254 K CA 1.047 57.270 56.287 -0.107 0.000 0.938 254 K CB -0.070 32.373 32.500 -0.095 0.000 0.718 254 K HN -0.003 nan 8.250 nan 0.000 0.442 255 V N 1.657 121.441 119.914 -0.216 0.000 2.295 255 V HA -0.246 3.880 4.120 0.010 0.000 0.246 255 V C 2.430 178.316 176.094 -0.348 0.000 1.049 255 V CA 2.060 64.168 62.300 -0.320 0.000 1.024 255 V CB -0.670 30.957 31.823 -0.327 0.000 0.648 255 V HN 0.342 nan 8.190 nan 0.000 0.447 256 A N -0.015 122.608 122.820 -0.328 0.000 1.902 256 A HA -0.122 4.204 4.320 0.010 0.000 0.217 256 A C 2.427 179.965 177.584 -0.076 0.000 1.181 256 A CA 2.080 53.935 52.037 -0.304 0.000 0.623 256 A CB -0.795 17.685 19.000 -0.866 0.000 0.818 256 A HN 0.573 nan 8.150 nan 0.000 0.443 257 A N -0.454 122.315 122.820 -0.085 0.000 1.902 257 A HA -0.184 4.142 4.320 0.010 0.000 0.217 257 A C 1.952 179.509 177.584 -0.044 0.000 1.181 257 A CA 2.039 54.060 52.037 -0.027 0.000 0.623 257 A CB -0.512 18.467 19.000 -0.034 0.000 0.818 257 A HN 0.593 nan 8.150 nan 0.000 0.443 258 E N -1.185 118.939 120.200 -0.127 0.000 2.051 258 E HA -0.190 4.166 4.350 0.010 0.000 0.192 258 E C 1.741 178.262 176.600 -0.131 0.000 0.991 258 E CA 1.621 57.922 56.400 -0.165 0.000 0.799 258 E CB -0.369 29.161 29.700 -0.284 0.000 0.748 258 E HN 0.761 nan 8.360 nan 0.000 0.449 259 Y N 0.467 120.634 120.300 -0.221 0.000 2.128 259 Y HA -0.277 4.281 4.550 0.013 0.000 0.284 259 Y C 2.208 178.084 175.900 -0.040 0.000 1.154 259 Y CA 0.946 58.897 58.100 -0.249 0.000 1.149 259 Y CB -0.021 38.010 38.460 -0.715 0.000 0.976 259 Y HN 0.129 nan 8.280 nan 0.000 0.505 260 D N 0.037 120.565 120.400 0.213 0.000 2.103 260 D HA -0.209 4.437 4.640 0.010 0.000 0.190 260 D C 2.038 178.409 176.300 0.118 0.000 0.997 260 D CA 1.194 55.314 54.000 0.200 0.000 0.833 260 D CB -0.639 40.260 40.800 0.165 0.000 0.961 260 D HN 0.156 nan 8.370 nan 0.000 0.447 261 L N 0.559 121.823 121.223 0.068 0.000 2.012 261 L HA -0.168 4.178 4.340 0.010 0.000 0.210 261 L C 2.205 179.101 176.870 0.043 0.000 1.073 261 L CA 1.747 56.612 54.840 0.042 0.000 0.748 261 L CB -0.619 41.447 42.059 0.013 0.000 0.891 261 L HN -0.092 nan 8.230 nan 0.000 0.431 262 S N -0.836 114.888 115.700 0.040 0.000 2.371 262 S HA -0.067 4.409 4.470 0.010 0.000 0.224 262 S C 1.755 176.392 174.600 0.062 0.000 1.029 262 S CA 0.938 59.161 58.200 0.038 0.000 0.978 262 S CB -0.335 62.875 63.200 0.017 0.000 0.833 262 S HN 0.259 nan 8.310 nan 0.000 0.466 263 L N 1.946 123.228 121.223 0.098 0.000 2.201 263 L HA 0.106 4.452 4.340 0.010 0.000 0.212 263 L C 2.288 179.209 176.870 0.084 0.000 1.105 263 L CA 1.423 56.324 54.840 0.102 0.000 0.775 263 L CB -0.769 41.375 42.059 0.142 0.000 0.913 263 L HN 0.175 nan 8.230 nan 0.000 0.440 264 K N -0.298 120.152 120.400 0.083 0.000 2.155 264 K HA -0.156 4.170 4.320 0.010 0.000 0.203 264 K C 1.943 178.572 176.600 0.049 0.000 1.052 264 K CA 1.065 57.392 56.287 0.067 0.000 0.948 264 K CB 0.173 32.714 32.500 0.069 0.000 0.728 264 K HN 0.382 nan 8.250 nan 0.000 0.448 265 Q N 0.547 120.373 119.800 0.043 0.000 2.124 265 Q HA -0.106 4.240 4.340 0.010 0.000 0.202 265 Q C 1.312 177.330 176.000 0.030 0.000 0.977 265 Q CA 1.371 57.193 55.803 0.032 0.000 0.850 265 Q CB -0.035 28.718 28.738 0.026 0.000 0.901 265 Q HN 0.272 nan 8.270 nan 0.000 0.429 266 V N -3.922 116.013 119.914 0.035 0.000 3.561 266 V HA 0.452 4.578 4.120 0.010 0.000 0.290 266 V C 1.171 177.286 176.094 0.035 0.000 1.052 266 V CA -0.056 62.264 62.300 0.033 0.000 0.973 266 V CB 0.431 32.274 31.823 0.034 0.000 1.243 266 V HN 0.106 nan 8.190 nan 0.000 0.432 267 G N -0.516 108.303 108.800 0.032 0.000 2.956 267 G HA2 0.201 4.167 3.960 0.010 0.000 0.207 267 G HA3 0.201 4.167 3.960 0.010 0.000 0.207 267 G C 0.413 175.335 174.900 0.036 0.000 1.162 267 G CA -0.041 45.078 45.100 0.030 0.000 0.796 267 G HN 0.583 nan 8.290 nan 0.000 0.527 268 I N 1.619 122.217 120.570 0.046 0.000 2.325 268 I HA 0.338 4.514 4.170 0.010 0.000 0.291 268 I C 1.082 177.238 176.117 0.064 0.000 1.019 268 I CA -0.755 60.576 61.300 0.053 0.000 1.302 268 I CB 1.504 39.539 38.000 0.059 0.000 1.401 268 I HN 0.004 nan 8.210 nan 0.000 0.485 269 G N 4.080 112.914 108.800 0.057 0.000 2.442 269 G HA2 0.436 4.402 3.960 0.010 0.000 0.249 269 G HA3 0.436 4.402 3.960 0.010 0.000 0.249 269 G C 0.062 175.006 174.900 0.075 0.000 1.263 269 G CA -0.253 44.885 45.100 0.064 0.000 0.846 269 G HN 0.634 nan 8.290 nan 0.000 0.555 270 T N 0.045 114.651 114.554 0.087 0.000 2.952 270 T HA 0.673 5.029 4.350 0.010 0.000 0.286 270 T C -2.609 172.103 174.700 0.020 0.000 1.024 270 T CA -1.824 60.316 62.100 0.066 0.000 1.029 270 T CB 2.040 71.000 68.868 0.153 0.000 1.094 270 T HN 0.338 nan 8.240 nan 0.000 0.515 271 P HA 0.165 nan 4.420 nan 0.000 0.267 271 P C -0.860 176.504 177.300 0.106 0.000 1.209 271 P CA -0.370 62.726 63.100 -0.006 0.000 0.763 271 P CB -0.077 31.519 31.700 -0.172 0.000 0.816 272 F N 5.353 125.312 119.950 0.014 0.000 2.472 272 F HA 0.215 4.748 4.527 0.011 0.000 0.364 272 F C -0.098 175.716 175.800 0.023 0.000 1.090 272 F CA -0.249 57.756 58.000 0.010 0.000 1.188 272 F CB 0.228 39.209 39.000 -0.033 0.000 1.105 272 F HN 0.134 nan 8.300 nan 0.000 0.536 273 I N 6.049 126.304 120.570 -0.525 0.000 2.378 273 I HA 0.209 4.385 4.170 0.010 0.000 0.291 273 I C 0.108 175.787 176.117 -0.730 0.000 0.992 273 I CA -0.915 60.136 61.300 -0.415 0.000 1.154 273 I CB 1.208 39.086 38.000 -0.204 0.000 1.315 273 I HN 0.527 nan 8.210 nan 0.000 0.448 274 E N 4.155 124.107 120.200 -0.413 0.000 2.442 274 E HA 0.017 4.373 4.350 0.010 0.000 0.262 274 E C 1.186 177.660 176.600 -0.211 0.000 1.004 274 E CA 0.015 56.263 56.400 -0.253 0.000 0.928 274 E CB 1.579 31.291 29.700 0.021 0.000 0.937 274 E HN 0.334 nan 8.360 nan 0.000 0.446 275 V N 3.353 123.174 119.914 -0.156 0.000 2.380 275 V HA -0.311 3.815 4.120 0.010 0.000 0.251 275 V C 1.122 177.163 176.094 -0.089 0.000 1.063 275 V CA 2.274 64.507 62.300 -0.112 0.000 1.055 275 V CB -0.498 31.291 31.823 -0.057 0.000 0.657 275 V HN 0.587 nan 8.190 nan 0.000 0.455 276 N N -0.428 118.219 118.700 -0.088 0.000 2.251 276 N HA 0.121 4.867 4.740 0.010 0.000 0.217 276 N C -0.144 175.301 175.510 -0.108 0.000 1.124 276 N CA -0.196 52.793 53.050 -0.102 0.000 0.843 276 N CB 0.170 38.579 38.487 -0.129 0.000 1.024 276 N HN 0.410 nan 8.380 nan 0.000 0.501 277 N N 0.705 119.361 118.700 -0.073 0.000 2.466 277 N HA 0.432 5.178 4.740 0.010 0.000 0.294 277 N C -0.797 174.691 175.510 -0.037 0.000 1.129 277 N CA -0.318 52.716 53.050 -0.028 0.000 0.931 277 N CB 1.633 40.133 38.487 0.021 0.000 1.193 277 N HN 0.001 nan 8.380 nan 0.000 0.500 278 I N 0.380 120.938 120.570 -0.020 0.000 2.382 278 I HA 0.189 4.365 4.170 0.010 0.000 0.286 278 I C 0.194 176.288 176.117 -0.038 0.000 1.002 278 I CA -0.593 60.693 61.300 -0.024 0.000 1.135 278 I CB 1.569 39.557 38.000 -0.019 0.000 1.288 278 I HN 0.272 nan 8.210 nan 0.000 0.448 279 S N 4.255 119.883 115.700 -0.119 0.000 2.562 279 S HA 0.265 4.741 4.470 0.010 0.000 0.275 279 S C 0.993 175.524 174.600 -0.115 0.000 1.281 279 S CA -0.763 57.302 58.200 -0.224 0.000 1.045 279 S CB 1.454 64.283 63.200 -0.617 0.000 0.962 279 S HN 0.490 nan 8.310 nan 0.000 0.503 280 V N 2.819 122.734 119.914 0.001 0.000 3.623 280 V HA 0.297 4.423 4.120 0.010 0.000 0.271 280 V C -0.025 176.227 176.094 0.264 0.000 1.248 280 V CA -0.029 62.359 62.300 0.147 0.000 1.156 280 V CB -2.171 29.776 31.823 0.206 0.000 0.870 280 V HN 0.982 nan 8.190 nan 0.000 0.453 281 Y N 0.124 120.512 120.300 0.147 0.000 3.001 281 Y HA -0.294 4.261 4.550 0.009 0.000 0.199 281 Y C 1.806 177.801 175.900 0.159 0.000 1.320 281 Y CA 0.278 58.472 58.100 0.157 0.000 0.974 281 Y CB -1.780 36.780 38.460 0.167 0.000 1.291 281 Y HN 0.410 nan 8.280 nan 0.000 0.465 282 A N -0.498 122.479 122.820 0.261 0.000 1.940 282 A HA -0.129 4.197 4.320 0.010 0.000 0.219 282 A C 1.174 178.884 177.584 0.209 0.000 1.176 282 A CA 1.939 54.116 52.037 0.234 0.000 0.631 282 A CB -0.068 19.060 19.000 0.214 0.000 0.814 282 A HN 0.580 nan 8.150 nan 0.000 0.446 283 Q N -3.452 116.475 119.800 0.212 0.000 2.433 283 Q HA 0.594 4.940 4.340 0.010 0.000 0.279 283 Q C -1.485 174.593 176.000 0.130 0.000 1.105 283 Q CA -0.483 55.389 55.803 0.116 0.000 0.815 283 Q CB 1.970 30.702 28.738 -0.010 0.000 1.403 283 Q HN 0.401 nan 8.270 nan 0.000 0.435 284 Y N 0.755 121.031 120.300 -0.041 0.000 2.478 284 Y HA 0.464 5.020 4.550 0.011 0.000 0.329 284 Y C -0.992 174.798 175.900 -0.182 0.000 0.967 284 Y CA -0.278 57.796 58.100 -0.044 0.000 1.255 284 Y CB 0.901 39.265 38.460 -0.160 0.000 1.103 284 Y HN 0.447 nan 8.280 nan 0.000 0.497 285 T N 6.452 120.749 114.554 -0.427 0.000 2.758 285 T HA 0.523 4.879 4.350 0.010 0.000 0.285 285 T C -0.509 174.046 174.700 -0.242 0.000 0.981 285 T CA -0.588 61.265 62.100 -0.412 0.000 0.965 285 T CB 0.654 68.994 68.868 -0.881 0.000 0.927 285 T HN 0.505 nan 8.240 nan 0.000 0.448 286 V N 1.648 121.492 119.914 -0.117 0.000 3.019 286 V HA 0.713 4.839 4.120 0.010 0.000 0.317 286 V C -0.389 175.716 176.094 0.019 0.000 1.094 286 V CA -1.462 60.826 62.300 -0.019 0.000 1.000 286 V CB 1.755 33.587 31.823 0.015 0.000 1.060 286 V HN 0.711 nan 8.190 nan 0.000 0.443 287 R N 2.809 123.343 120.500 0.057 0.000 2.312 287 R HA 0.684 5.030 4.340 0.010 0.000 0.311 287 R C -1.013 175.307 176.300 0.033 0.000 1.004 287 R CA -0.674 55.460 56.100 0.056 0.000 0.902 287 R CB 1.511 31.855 30.300 0.073 0.000 1.073 287 R HN 0.643 nan 8.270 nan 0.000 0.457 288 M N 1.918 121.532 119.600 0.024 0.000 2.395 288 M HA 0.305 4.791 4.480 0.010 0.000 0.307 288 M C -0.746 175.563 176.300 0.015 0.000 1.091 288 M CA -1.016 54.294 55.300 0.018 0.000 0.919 288 M CB 2.027 34.635 32.600 0.014 0.000 1.662 288 M HN 0.405 nan 8.290 nan 0.000 0.440 289 D N 1.856 122.264 120.400 0.014 0.000 2.313 289 D HA 0.201 4.847 4.640 0.010 0.000 0.247 289 D C 0.054 176.359 176.300 0.010 0.000 1.094 289 D CA 0.229 54.236 54.000 0.010 0.000 0.925 289 D CB 0.547 41.352 40.800 0.009 0.000 1.188 289 D HN 0.509 nan 8.370 nan 0.000 0.430 290 N N 0.977 119.682 118.700 0.008 0.000 2.705 290 N HA -0.231 4.515 4.740 0.010 0.000 0.255 290 N C 1.123 176.637 175.510 0.006 0.000 1.008 290 N CA 0.290 53.344 53.050 0.007 0.000 0.742 290 N CB -0.677 37.814 38.487 0.007 0.000 0.906 290 N HN 0.450 nan 8.380 nan 0.000 0.541 291 R N 0.890 121.393 120.500 0.006 0.000 2.091 291 R HA -0.188 4.158 4.340 0.010 0.000 0.238 291 R C 1.250 177.549 176.300 -0.001 0.000 1.136 291 R CA 1.777 57.879 56.100 0.003 0.000 0.959 291 R CB 0.050 30.351 30.300 0.001 0.000 0.856 291 R HN 0.560 nan 8.270 nan 0.000 0.437 292 E N 0.484 120.684 120.200 -0.001 0.000 2.048 292 E HA -0.241 4.115 4.350 0.010 0.000 0.202 292 E C 2.005 178.604 176.600 -0.001 0.000 1.021 292 E CA 2.241 58.640 56.400 -0.002 0.000 0.825 292 E CB -0.279 29.421 29.700 -0.000 0.000 0.756 292 E HN 0.524 nan 8.360 nan 0.000 0.454 293 S N 1.075 116.776 115.700 0.002 0.000 2.368 293 S HA -0.127 4.349 4.470 0.010 0.000 0.225 293 S C 2.351 176.954 174.600 0.006 0.000 1.030 293 S CA 1.261 59.463 58.200 0.004 0.000 0.999 293 S CB -0.753 62.450 63.200 0.006 0.000 0.844 293 S HN 0.057 nan 8.310 nan 0.000 0.459 294 V N 2.714 122.631 119.914 0.007 0.000 2.255 294 V HA -0.250 3.876 4.120 0.010 0.000 0.247 294 V C 2.955 179.054 176.094 0.009 0.000 1.051 294 V CA 2.177 64.483 62.300 0.010 0.000 1.018 294 V CB -1.057 30.772 31.823 0.011 0.000 0.641 294 V HN 0.544 nan 8.190 nan 0.000 0.445 295 Q N -0.196 119.606 119.800 0.003 0.000 2.061 295 Q HA -0.223 4.123 4.340 0.010 0.000 0.204 295 Q C 2.462 178.464 176.000 0.002 0.000 0.984 295 Q CA 1.880 57.682 55.803 -0.002 0.000 0.846 295 Q CB -0.478 28.249 28.738 -0.017 0.000 0.902 295 Q HN 0.682 nan 8.270 nan 0.000 0.421 296 A N 0.827 123.648 122.820 0.001 0.000 1.865 296 A HA -0.241 4.085 4.320 0.010 0.000 0.217 296 A C 2.251 179.840 177.584 0.009 0.000 1.191 296 A CA 1.928 53.967 52.037 0.003 0.000 0.623 296 A CB -0.973 18.029 19.000 0.002 0.000 0.826 296 A HN 0.351 nan 8.150 nan 0.000 0.444 297 S N -1.019 114.688 115.700 0.010 0.000 2.370 297 S HA -0.155 4.321 4.470 0.010 0.000 0.226 297 S C 1.916 176.528 174.600 0.019 0.000 1.033 297 S CA 1.667 59.875 58.200 0.014 0.000 1.011 297 S CB -0.414 62.794 63.200 0.014 0.000 0.852 297 S HN 0.320 nan 8.310 nan 0.000 0.457 298 L N 1.927 123.163 121.223 0.022 0.000 2.027 298 L HA 0.073 4.419 4.340 0.010 0.000 0.206 298 L C 2.366 179.256 176.870 0.033 0.000 1.074 298 L CA 2.093 56.951 54.840 0.031 0.000 0.745 298 L CB -1.258 40.822 42.059 0.037 0.000 0.898 298 L HN 0.337 nan 8.230 nan 0.000 0.433 299 K N -0.209 120.207 120.400 0.026 0.000 2.059 299 K HA -0.225 4.101 4.320 0.010 0.000 0.212 299 K C 1.972 178.587 176.600 0.024 0.000 1.050 299 K CA 1.943 58.245 56.287 0.024 0.000 0.927 299 K CB -0.447 32.061 32.500 0.013 0.000 0.714 299 K HN 0.319 nan 8.250 nan 0.000 0.447 300 A N 0.104 122.936 122.820 0.020 0.000 1.972 300 A HA -0.024 4.302 4.320 0.010 0.000 0.219 300 A C 2.183 179.779 177.584 0.020 0.000 1.169 300 A CA 1.840 53.887 52.037 0.018 0.000 0.635 300 A CB -0.751 18.258 19.000 0.014 0.000 0.810 300 A HN 0.479 nan 8.150 nan 0.000 0.446 301 A N -2.045 120.789 122.820 0.024 0.000 2.251 301 A HA 0.437 4.763 4.320 0.010 0.000 0.209 301 A C 1.615 179.217 177.584 0.030 0.000 1.187 301 A CA 1.097 53.149 52.037 0.025 0.000 0.823 301 A CB -0.751 18.264 19.000 0.026 0.000 0.846 301 A HN 1.864 nan 8.150 nan 0.000 0.486 302 G N -1.678 107.143 108.800 0.034 0.000 2.131 302 G HA2 -0.151 3.815 3.960 0.010 0.000 0.223 302 G HA3 -0.151 3.815 3.960 0.010 0.000 0.223 302 G C -0.048 174.886 174.900 0.057 0.000 0.990 302 G CA 0.029 45.154 45.100 0.041 0.000 0.671 302 G HN 0.838 nan 8.290 nan 0.000 0.521 303 V N 2.705 122.656 119.914 0.062 0.000 2.313 303 V HA 0.480 4.606 4.120 0.010 0.000 0.278 303 V C -1.565 174.589 176.094 0.100 0.000 1.017 303 V CA -1.549 60.803 62.300 0.085 0.000 0.823 303 V CB 1.647 33.517 31.823 0.078 0.000 1.010 303 V HN 0.239 nan 8.190 nan 0.000 0.443 304 P HA 0.425 nan 4.420 nan 0.000 0.278 304 P C -0.318 177.109 177.300 0.212 0.000 1.238 304 P CA 0.051 63.236 63.100 0.141 0.000 0.794 304 P CB 1.453 33.257 31.700 0.174 0.000 0.955 305 T N -1.496 113.100 114.554 0.070 0.000 2.838 305 T HA 0.855 5.211 4.350 0.010 0.000 0.292 305 T C -0.903 173.606 174.700 -0.319 0.000 1.113 305 T CA -0.914 61.214 62.100 0.047 0.000 1.008 305 T CB 1.661 70.555 68.868 0.043 0.000 1.259 305 T HN 0.552 nan 8.240 nan 0.000 0.520 306 A N 0.226 122.831 122.820 -0.358 0.000 2.556 306 A HA 0.770 5.096 4.320 0.010 0.000 0.294 306 A C -1.296 176.039 177.584 -0.416 0.000 1.091 306 A CA -0.859 50.852 52.037 -0.543 0.000 0.704 306 A CB 1.810 20.254 19.000 -0.927 0.000 1.300 306 A HN 0.990 nan 8.150 nan 0.000 0.406 307 V N 3.204 122.815 119.914 -0.506 0.000 2.326 307 V HA 0.410 4.536 4.120 0.010 0.000 0.281 307 V C -1.012 174.771 176.094 -0.518 0.000 1.015 307 V CA -0.446 61.637 62.300 -0.361 0.000 0.823 307 V CB 0.707 32.432 31.823 -0.163 0.000 1.009 307 V HN 0.803 nan 8.190 nan 0.000 0.436 308 H N 5.317 124.251 119.070 -0.225 0.000 2.792 308 H HA 0.523 5.085 4.556 0.010 0.000 0.298 308 H C -1.408 173.572 175.328 -0.581 0.000 1.042 308 H CA -0.349 55.283 56.048 -0.692 0.000 1.300 308 H CB 1.047 30.280 29.762 -0.881 0.000 1.431 308 H HN 0.586 nan 8.280 nan 0.000 0.496 309 Y N 2.100 122.504 120.300 0.172 0.000 2.477 309 Y HA 0.232 4.784 4.550 0.002 0.000 0.347 309 Y C -1.778 174.208 175.900 0.143 0.000 0.981 309 Y CA -2.429 55.714 58.100 0.072 0.000 1.033 309 Y CB 1.974 40.378 38.460 -0.093 0.000 1.245 309 Y HN 0.291 nan 8.280 nan 0.000 0.455 310 P HA 0.053 nan 4.420 nan 0.000 0.227 310 P C -0.138 177.251 177.300 0.147 0.000 1.161 310 P CA 1.248 64.438 63.100 0.150 0.000 0.788 310 P CB 1.198 32.944 31.700 0.076 0.000 0.822 311 I N 2.193 122.845 120.570 0.137 0.000 2.447 311 I HA 0.326 4.502 4.170 0.010 0.000 0.287 311 I C -2.435 173.711 176.117 0.048 0.000 1.023 311 I CA -2.900 58.446 61.300 0.078 0.000 1.083 311 I CB 2.494 40.510 38.000 0.027 0.000 1.245 311 I HN -0.223 nan 8.210 nan 0.000 0.434 312 P HA 0.208 nan 4.420 nan 0.000 0.276 312 P C 0.482 177.683 177.300 -0.165 0.000 1.244 312 P CA -0.503 62.588 63.100 -0.016 0.000 0.801 312 P CB 1.389 33.143 31.700 0.090 0.000 1.006 313 L N 1.055 122.095 121.223 -0.305 0.000 2.131 313 L HA -0.172 4.174 4.340 0.010 0.000 0.210 313 L C 2.295 178.924 176.870 -0.402 0.000 1.092 313 L CA 1.605 56.233 54.840 -0.354 0.000 0.759 313 L CB -1.467 40.370 42.059 -0.370 0.000 0.903 313 L HN 0.484 nan 8.230 nan 0.000 0.435 314 N N 0.257 118.592 118.700 -0.609 0.000 2.443 314 N HA -0.214 4.532 4.740 0.010 0.000 0.184 314 N C 1.243 176.690 175.510 -0.105 0.000 1.037 314 N CA 1.120 53.966 53.050 -0.340 0.000 0.896 314 N CB -0.190 38.121 38.487 -0.294 0.000 0.959 314 N HN 0.431 nan 8.380 nan 0.000 0.442 315 K N -0.258 120.079 120.400 -0.105 0.000 2.358 315 K HA 0.167 4.493 4.320 0.010 0.000 0.200 315 K C -0.048 176.528 176.600 -0.041 0.000 1.030 315 K CA -0.185 56.074 56.287 -0.046 0.000 1.097 315 K CB 0.604 33.088 32.500 -0.027 0.000 0.862 315 K HN 0.147 nan 8.250 nan 0.000 0.534 316 Q N 1.087 120.850 119.800 -0.062 0.000 2.314 316 Q HA 0.109 4.455 4.340 0.010 0.000 0.257 316 Q C -2.089 173.893 176.000 -0.030 0.000 0.975 316 Q CA -1.765 54.005 55.803 -0.056 0.000 0.933 316 Q CB 1.196 29.878 28.738 -0.093 0.000 1.195 316 Q HN -0.070 nan 8.270 nan 0.000 0.426 317 P HA -0.252 nan 4.420 nan 0.000 0.216 317 P C 1.034 178.327 177.300 -0.011 0.000 1.154 317 P CA 2.012 65.105 63.100 -0.012 0.000 0.865 317 P CB 0.215 31.907 31.700 -0.013 0.000 0.789 318 A N -0.753 122.053 122.820 -0.023 0.000 1.958 318 A HA -0.178 4.148 4.320 0.010 0.000 0.221 318 A C 1.712 179.290 177.584 -0.010 0.000 1.178 318 A CA 2.742 54.763 52.037 -0.025 0.000 0.642 318 A CB -1.309 17.663 19.000 -0.047 0.000 0.816 318 A HN 0.261 nan 8.150 nan 0.000 0.453 319 V N -5.418 114.501 119.914 0.010 0.000 3.265 319 V HA 0.688 4.814 4.120 0.010 0.000 0.346 319 V C 0.484 176.658 176.094 0.134 0.000 1.447 319 V CA -0.459 61.877 62.300 0.059 0.000 1.179 319 V CB -1.065 30.804 31.823 0.077 0.000 1.103 319 V HN 0.740 nan 8.190 nan 0.000 0.530 320 A N 0.579 123.445 122.820 0.076 0.000 2.466 320 A HA 0.501 4.827 4.320 0.010 0.000 0.238 320 A C 0.052 177.718 177.584 0.137 0.000 1.074 320 A CA 0.798 52.884 52.037 0.082 0.000 0.774 320 A CB 0.298 19.316 19.000 0.030 0.000 1.015 320 A HN 0.539 nan 8.150 nan 0.000 0.498 321 D N 0.914 121.411 120.400 0.161 0.000 2.364 321 D HA 0.255 4.901 4.640 0.010 0.000 0.251 321 D C 0.753 177.108 176.300 0.093 0.000 1.282 321 D CA -0.261 53.830 54.000 0.152 0.000 0.927 321 D CB 0.914 41.874 40.800 0.266 0.000 1.267 321 D HN 0.353 nan 8.370 nan 0.000 0.531 322 E N 1.380 121.611 120.200 0.052 0.000 2.204 322 E HA -0.094 4.262 4.350 0.010 0.000 0.195 322 E C 1.542 178.161 176.600 0.031 0.000 0.990 322 E CA 1.039 57.459 56.400 0.032 0.000 0.821 322 E CB 0.162 29.874 29.700 0.021 0.000 0.750 322 E HN 0.469 nan 8.360 nan 0.000 0.477 323 K N -0.398 120.023 120.400 0.036 0.000 2.361 323 K HA 0.252 4.578 4.320 0.010 0.000 0.196 323 K C 0.960 177.581 176.600 0.036 0.000 1.039 323 K CA 0.339 56.643 56.287 0.028 0.000 1.001 323 K CB 0.319 32.831 32.500 0.020 0.000 0.795 323 K HN 0.207 nan 8.250 nan 0.000 0.495 324 A N 2.081 124.938 122.820 0.061 0.000 2.524 324 A HA 0.036 4.362 4.320 0.010 0.000 0.250 324 A C -0.367 177.247 177.584 0.050 0.000 1.078 324 A CA 0.234 52.318 52.037 0.077 0.000 0.761 324 A CB 0.054 19.149 19.000 0.159 0.000 1.012 324 A HN -0.014 nan 8.150 nan 0.000 0.500 325 K N 2.312 122.735 120.400 0.038 0.000 2.257 325 K HA 0.497 4.823 4.320 0.010 0.000 0.270 325 K C -0.823 175.791 176.600 0.022 0.000 1.098 325 K CA 0.380 56.681 56.287 0.023 0.000 0.943 325 K CB 0.390 32.898 32.500 0.014 0.000 1.316 325 K HN 0.573 nan 8.250 nan 0.000 0.447 326 L N 5.637 126.870 121.223 0.017 0.000 2.637 326 L HA 0.289 4.635 4.340 0.010 0.000 0.241 326 L C -1.573 175.296 176.870 -0.000 0.000 1.398 326 L CA -1.278 53.570 54.840 0.013 0.000 0.895 326 L CB 1.230 43.298 42.059 0.016 0.000 1.183 326 L HN 0.403 nan 8.230 nan 0.000 0.497 327 P HA -0.151 nan 4.420 nan 0.000 0.216 327 P C 1.630 178.912 177.300 -0.029 0.000 1.150 327 P CA 1.109 64.200 63.100 -0.015 0.000 0.837 327 P CB 0.527 32.216 31.700 -0.017 0.000 0.786 328 V N 0.724 120.615 119.914 -0.037 0.000 2.270 328 V HA -0.130 3.996 4.120 0.010 0.000 0.245 328 V C 2.930 178.967 176.094 -0.095 0.000 1.043 328 V CA 2.524 64.785 62.300 -0.065 0.000 1.014 328 V CB -1.976 29.805 31.823 -0.069 0.000 0.645 328 V HN 0.158 nan 8.190 nan 0.000 0.447 329 G N -0.404 108.356 108.800 -0.067 0.000 2.422 329 G HA2 -0.242 3.724 3.960 0.010 0.000 0.218 329 G HA3 -0.242 3.724 3.960 0.010 0.000 0.218 329 G C 1.206 176.081 174.900 -0.042 0.000 1.146 329 G CA 1.031 46.080 45.100 -0.085 0.000 0.769 329 G HN 0.502 nan 8.290 nan 0.000 0.547 330 D N 0.180 120.578 120.400 -0.004 0.000 2.117 330 D HA -0.075 4.571 4.640 0.010 0.000 0.197 330 D C 2.239 178.538 176.300 -0.002 0.000 0.987 330 D CA 1.015 55.024 54.000 0.016 0.000 0.829 330 D CB -0.165 40.639 40.800 0.007 0.000 0.961 330 D HN 0.395 nan 8.370 nan 0.000 0.460 331 K N 0.606 120.986 120.400 -0.032 0.000 2.057 331 K HA -0.049 4.277 4.320 0.010 0.000 0.206 331 K C 2.022 178.591 176.600 -0.051 0.000 1.050 331 K CA 1.116 57.384 56.287 -0.033 0.000 0.935 331 K CB -0.044 32.434 32.500 -0.036 0.000 0.715 331 K HN 0.017 nan 8.250 nan 0.000 0.439 332 A N 1.311 124.052 122.820 -0.132 0.000 1.917 332 A HA -0.162 4.164 4.320 0.010 0.000 0.219 332 A C 2.338 179.842 177.584 -0.134 0.000 1.182 332 A CA 2.032 53.945 52.037 -0.207 0.000 0.633 332 A CB -0.858 17.820 19.000 -0.536 0.000 0.819 332 A HN 0.507 nan 8.150 nan 0.000 0.448 333 A N -0.458 122.347 122.820 -0.024 0.000 2.019 333 A HA -0.079 4.247 4.320 0.010 0.000 0.219 333 A C 2.338 180.001 177.584 0.131 0.000 1.164 333 A CA 2.342 54.528 52.037 0.248 0.000 0.644 333 A CB -1.217 17.977 19.000 0.323 0.000 0.805 333 A HN 0.835 nan 8.150 nan 0.000 0.449 334 T N -3.570 111.021 114.554 0.062 0.000 3.055 334 T HA 0.013 4.369 4.350 0.010 0.000 0.265 334 T C 1.599 176.318 174.700 0.032 0.000 1.111 334 T CA 1.328 63.453 62.100 0.042 0.000 1.118 334 T CB -0.038 68.845 68.868 0.024 0.000 0.909 334 T HN 0.603 nan 8.240 nan 0.000 0.501 335 Q N 0.717 120.535 119.800 0.030 0.000 2.422 335 Q HA 0.290 4.636 4.340 0.010 0.000 0.255 335 Q C 0.721 176.736 176.000 0.025 0.000 0.864 335 Q CA -0.053 55.765 55.803 0.025 0.000 0.968 335 Q CB 0.864 29.617 28.738 0.025 0.000 1.130 335 Q HN 0.597 nan 8.270 nan 0.000 0.556 336 V N 0.212 120.143 119.914 0.029 0.000 2.788 336 V HA 0.191 4.317 4.120 0.010 0.000 0.307 336 V C -0.226 175.850 176.094 -0.030 0.000 1.069 336 V CA 0.076 62.371 62.300 -0.008 0.000 1.173 336 V CB 0.427 32.242 31.823 -0.013 0.000 0.925 336 V HN 0.237 nan 8.190 nan 0.000 0.492 337 M N 4.205 123.768 119.600 -0.062 0.000 2.322 337 M HA 0.519 5.005 4.480 0.010 0.000 0.286 337 M C -0.901 175.366 176.300 -0.055 0.000 1.111 337 M CA -0.143 55.124 55.300 -0.056 0.000 0.941 337 M CB 2.293 34.879 32.600 -0.023 0.000 1.671 337 M HN 0.829 nan 8.290 nan 0.000 0.470 338 S N 4.635 120.332 115.700 -0.005 0.000 2.489 338 S HA 0.673 5.149 4.470 0.010 0.000 0.291 338 S C -0.532 174.228 174.600 0.267 0.000 1.151 338 S CA -0.731 57.535 58.200 0.111 0.000 1.082 338 S CB 1.100 64.459 63.200 0.266 0.000 1.019 338 S HN 0.610 nan 8.310 nan 0.000 0.492 339 L N 3.087 124.391 121.223 0.136 0.000 2.387 339 L HA 0.470 4.816 4.340 0.010 0.000 0.266 339 L C -2.320 174.502 176.870 -0.080 0.000 1.059 339 L CA -2.721 52.150 54.840 0.052 0.000 0.801 339 L CB 0.440 42.347 42.059 -0.252 0.000 1.223 339 L HN 0.310 nan 8.230 nan 0.000 0.456 340 P HA 0.044 nan 4.420 nan 0.000 0.261 340 P C -0.787 176.388 177.300 -0.208 0.000 1.183 340 P CA 0.261 63.228 63.100 -0.222 0.000 0.761 340 P CB 0.452 32.167 31.700 0.025 0.000 0.785 341 M N 4.991 124.389 119.600 -0.335 0.000 2.206 341 M HA 0.437 4.923 4.480 0.010 0.000 0.272 341 M C -1.659 174.595 176.300 -0.075 0.000 1.012 341 M CA -0.328 54.868 55.300 -0.174 0.000 0.986 341 M CB 0.793 33.370 32.600 -0.039 0.000 1.740 341 M HN 0.563 nan 8.290 nan 0.000 0.472 342 H N 2.770 121.809 119.070 -0.052 0.000 2.967 342 H HA 0.626 5.187 4.556 0.010 0.000 0.318 342 H C -3.028 172.242 175.328 -0.097 0.000 1.375 342 H CA -1.464 54.571 56.048 -0.021 0.000 1.132 342 H CB -0.050 29.734 29.762 0.036 0.000 1.848 342 H HN 0.298 nan 8.280 nan 0.000 0.524 343 P HA -0.076 nan 4.420 nan 0.000 0.222 343 P C -0.041 176.964 177.300 -0.493 0.000 1.147 343 P CA 1.337 64.201 63.100 -0.393 0.000 0.790 343 P CB 0.014 31.274 31.700 -0.734 0.000 0.780 344 Y N -1.743 118.713 120.300 0.260 0.000 2.555 344 Y HA 0.230 4.786 4.550 0.010 0.000 0.259 344 Y C 1.042 177.009 175.900 0.113 0.000 1.179 344 Y CA -0.722 57.486 58.100 0.179 0.000 1.230 344 Y CB -0.192 38.374 38.460 0.176 0.000 1.146 344 Y HN -0.100 nan 8.280 nan 0.000 0.526 345 L N 3.621 124.798 121.223 -0.077 0.000 2.456 345 L HA 0.075 4.421 4.340 0.010 0.000 0.277 345 L C -0.232 176.542 176.870 -0.160 0.000 1.124 345 L CA 0.164 54.850 54.840 -0.257 0.000 0.880 345 L CB -0.183 41.512 42.059 -0.606 0.000 1.192 345 L HN 0.371 nan 8.230 nan 0.000 0.463 346 D N 1.905 122.259 120.400 -0.077 0.000 2.354 346 D HA 0.087 4.733 4.640 0.010 0.000 0.247 346 D C 1.075 177.298 176.300 -0.128 0.000 1.138 346 D CA -0.503 53.452 54.000 -0.074 0.000 0.958 346 D CB 0.707 41.495 40.800 -0.020 0.000 1.144 346 D HN 0.442 nan 8.370 nan 0.000 0.458 347 T N 0.263 114.747 114.554 -0.116 0.000 2.759 347 T HA -0.153 4.203 4.350 0.010 0.000 0.269 347 T C 1.889 176.522 174.700 -0.111 0.000 1.042 347 T CA 1.697 63.718 62.100 -0.132 0.000 1.140 347 T CB -0.491 68.318 68.868 -0.098 0.000 0.864 347 T HN 0.603 nan 8.240 nan 0.000 0.455 348 A N 1.793 124.567 122.820 -0.076 0.000 1.865 348 A HA -0.141 4.185 4.320 0.010 0.000 0.217 348 A C 2.628 180.174 177.584 -0.063 0.000 1.191 348 A CA 2.137 54.141 52.037 -0.056 0.000 0.623 348 A CB -1.013 17.967 19.000 -0.033 0.000 0.826 348 A HN 0.482 nan 8.150 nan 0.000 0.444 349 S N -0.015 115.642 115.700 -0.071 0.000 2.368 349 S HA -0.143 4.333 4.470 0.010 0.000 0.225 349 S C 1.798 176.330 174.600 -0.115 0.000 1.030 349 S CA 1.609 59.767 58.200 -0.070 0.000 0.999 349 S CB -0.566 62.595 63.200 -0.065 0.000 0.844 349 S HN 0.523 nan 8.310 nan 0.000 0.459 350 I N 1.540 121.986 120.570 -0.206 0.000 2.226 350 I HA -0.198 3.978 4.170 0.010 0.000 0.245 350 I C 2.448 178.461 176.117 -0.173 0.000 1.100 350 I CA 1.166 62.274 61.300 -0.319 0.000 1.374 350 I CB -0.288 37.410 38.000 -0.503 0.000 1.057 350 I HN 0.186 nan 8.210 nan 0.000 0.413 351 K N 0.751 121.078 120.400 -0.122 0.000 2.032 351 K HA -0.165 4.161 4.320 0.010 0.000 0.209 351 K C 2.151 178.730 176.600 -0.035 0.000 1.048 351 K CA 1.553 57.800 56.287 -0.066 0.000 0.927 351 K CB -0.317 32.150 32.500 -0.055 0.000 0.712 351 K HN 0.318 nan 8.250 nan 0.000 0.441 352 I N 1.088 121.639 120.570 -0.032 0.000 2.127 352 I HA -0.321 3.855 4.170 0.010 0.000 0.241 352 I C 2.353 178.477 176.117 0.011 0.000 1.075 352 I CA 1.421 62.716 61.300 -0.007 0.000 1.334 352 I CB -0.326 37.672 38.000 -0.004 0.000 1.040 352 I HN 0.104 nan 8.210 nan 0.000 0.405 353 I N -0.033 120.547 120.570 0.016 0.000 2.208 353 I HA -0.343 3.833 4.170 0.010 0.000 0.245 353 I C 2.662 178.826 176.117 0.078 0.000 1.097 353 I CA 1.271 62.611 61.300 0.066 0.000 1.363 353 I CB -0.435 37.642 38.000 0.128 0.000 1.051 353 I HN 0.380 nan 8.210 nan 0.000 0.413 354 C N 0.568 119.906 119.300 0.063 0.000 2.453 354 C HA -0.102 4.364 4.460 0.010 0.000 0.277 354 C C 3.196 178.210 174.990 0.039 0.000 1.262 354 C CA 0.790 59.845 59.018 0.062 0.000 1.718 354 C CB -1.279 26.486 27.740 0.042 0.000 2.031 354 C HN 0.600 nan 8.230 nan 0.000 0.480 355 A N 0.539 123.373 122.820 0.023 0.000 1.978 355 A HA -0.001 4.325 4.320 0.010 0.000 0.220 355 A C 2.306 179.904 177.584 0.023 0.000 1.170 355 A CA 2.148 54.196 52.037 0.018 0.000 0.636 355 A CB -0.734 18.271 19.000 0.010 0.000 0.810 355 A HN 0.609 nan 8.150 nan 0.000 0.448 356 A N -1.160 121.678 122.820 0.029 0.000 1.968 356 A HA 0.152 4.478 4.320 0.010 0.000 0.217 356 A C 1.999 179.603 177.584 0.033 0.000 1.169 356 A CA 1.396 53.451 52.037 0.031 0.000 0.638 356 A CB -0.358 18.664 19.000 0.036 0.000 0.812 356 A HN 0.394 nan 8.150 nan 0.000 0.446 357 L N -0.073 121.175 121.223 0.040 0.000 2.095 357 L HA -0.081 4.265 4.340 0.010 0.000 0.204 357 L C 2.955 179.845 176.870 0.033 0.000 1.080 357 L CA 2.188 57.052 54.840 0.039 0.000 0.759 357 L CB -0.793 41.295 42.059 0.049 0.000 0.914 357 L HN 0.602 nan 8.230 nan 0.000 0.439 358 T N -1.480 113.093 114.554 0.032 0.000 2.849 358 T HA -0.148 4.208 4.350 0.010 0.000 0.270 358 T C 0.850 175.563 174.700 0.022 0.000 1.066 358 T CA 0.778 62.894 62.100 0.026 0.000 1.130 358 T CB -0.955 67.927 68.868 0.024 0.000 0.864 358 T HN 0.684 nan 8.240 nan 0.000 0.481 359 N N 0.000 118.713 118.700 0.022 0.000 1.763 359 N HA 0.000 4.746 4.740 0.010 0.000 0.220 359 N CA 0.000 53.061 53.050 0.019 0.000 0.885 359 N CB 0.000 38.498 38.487 0.019 0.000 1.341 359 N HN 0.000 nan 8.380 nan 0.000 0.667