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 1b49_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISDSMTVEE IRLHLGLALK EKDFVVDKTG VKTIEIIGAS FVADEPFIFG DATA SEQUENCE ALNDEYIQRE LEWYKSKSLF VKDIPGETPK IWQQVASSKG EINSNYGWAI DATA SEQUENCE WSEDNYAQYD MCLAELGQNP DSRRGIMIYT RPSMQFDYNK DGMSDFMCTN DATA SEQUENCE TVQYLIRDKK INAVVNMRSN DVVFGFRNDY AWQKYVLDKL VSDLNAGDST DATA SEQUENCE RQYKAGSIIW NVGSLHVYSR HFYLVDHWWK TGETHISKKD Y 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 I N 2.749 123.316 120.570 -0.004 0.000 2.529 2 I HA 0.236 4.420 4.170 0.023 0.000 0.284 2 I C 0.856 176.973 176.117 -0.001 0.000 1.082 2 I CA 0.631 61.928 61.300 -0.005 0.000 1.406 2 I CB 1.562 39.562 38.000 0.000 0.000 1.405 2 I HN 0.636 nan 8.210 nan 0.000 0.548 3 S N 3.367 119.065 115.700 -0.004 0.000 2.566 3 S HA -0.024 4.460 4.470 0.023 0.000 0.280 3 S C 0.320 174.926 174.600 0.010 0.000 1.343 3 S CA -0.328 57.872 58.200 0.000 0.000 1.036 3 S CB 0.099 63.297 63.200 -0.004 0.000 0.866 3 S HN 0.536 nan 8.310 nan 0.000 0.526 4 D N 3.031 123.439 120.400 0.012 0.000 2.688 4 D HA 0.209 4.863 4.640 0.023 0.000 0.228 4 D C -0.239 176.077 176.300 0.027 0.000 1.116 4 D CA 0.191 54.203 54.000 0.019 0.000 1.023 4 D CB -0.116 40.693 40.800 0.016 0.000 1.100 4 D HN 0.320 nan 8.370 nan 0.000 0.487 5 S N 0.735 116.456 115.700 0.036 0.000 2.632 5 S HA 0.299 4.783 4.470 0.023 0.000 0.267 5 S C 0.933 175.575 174.600 0.069 0.000 1.276 5 S CA -0.645 57.588 58.200 0.055 0.000 0.998 5 S CB 1.208 64.448 63.200 0.066 0.000 0.953 5 S HN 0.331 nan 8.310 nan 0.000 0.547 6 M N 1.977 121.629 119.600 0.087 0.000 2.245 6 M HA 0.064 4.558 4.480 0.023 0.000 0.312 6 M C 0.930 177.290 176.300 0.099 0.000 1.070 6 M CA 0.174 55.523 55.300 0.082 0.000 1.162 6 M CB -0.118 32.524 32.600 0.070 0.000 1.448 6 M HN 0.795 nan 8.290 nan 0.000 0.446 7 T N -1.829 112.744 114.554 0.033 0.000 2.923 7 T HA 0.357 4.720 4.350 0.023 0.000 0.281 7 T C 0.967 175.586 174.700 -0.135 0.000 0.995 7 T CA -1.163 60.937 62.100 0.000 0.000 0.985 7 T CB 1.013 69.865 68.868 -0.028 0.000 1.114 7 T HN 0.397 nan 8.240 nan 0.000 0.548 8 V N 0.881 120.666 119.914 -0.215 0.000 2.490 8 V HA -0.111 4.023 4.120 0.023 0.000 0.250 8 V C 2.919 178.725 176.094 -0.480 0.000 1.061 8 V CA 1.750 63.757 62.300 -0.488 0.000 1.064 8 V CB -0.923 30.583 31.823 -0.528 0.000 0.670 8 V HN 0.841 nan 8.190 nan 0.000 0.461 9 E N 0.270 120.289 120.200 -0.301 0.000 2.077 9 E HA -0.215 4.149 4.350 0.023 0.000 0.193 9 E C 2.270 178.771 176.600 -0.165 0.000 0.989 9 E CA 1.370 57.641 56.400 -0.216 0.000 0.800 9 E CB -0.127 29.526 29.700 -0.080 0.000 0.746 9 E HN 0.710 nan 8.360 nan 0.000 0.452 10 E N 0.127 120.256 120.200 -0.119 0.000 2.106 10 E HA -0.133 4.231 4.350 0.023 0.000 0.192 10 E C 2.126 178.710 176.600 -0.027 0.000 0.984 10 E CA 0.428 56.806 56.400 -0.037 0.000 0.806 10 E CB 0.000 29.727 29.700 0.044 0.000 0.750 10 E HN 0.198 nan 8.360 nan 0.000 0.458 11 I N 1.161 121.594 120.570 -0.227 0.000 2.286 11 I HA -0.252 3.932 4.170 0.023 0.000 0.248 11 I C 2.310 178.235 176.117 -0.320 0.000 1.115 11 I CA 1.377 62.473 61.300 -0.341 0.000 1.392 11 I CB -0.787 36.727 38.000 -0.810 0.000 1.065 11 I HN 0.114 nan 8.210 nan 0.000 0.418 12 R N 0.147 120.355 120.500 -0.488 0.000 2.070 12 R HA -0.200 4.154 4.340 0.023 0.000 0.233 12 R C 2.278 178.443 176.300 -0.225 0.000 1.137 12 R CA 1.207 56.920 56.100 -0.645 0.000 0.945 12 R CB -0.621 28.895 30.300 -1.306 0.000 0.845 12 R HN 0.189 nan 8.270 nan 0.000 0.430 13 L N 0.416 121.643 121.223 0.006 0.000 1.990 13 L HA -0.247 4.107 4.340 0.023 0.000 0.213 13 L C 1.926 178.828 176.870 0.052 0.000 1.072 13 L CA 2.026 57.030 54.840 0.273 0.000 0.755 13 L CB -0.500 41.603 42.059 0.074 0.000 0.889 13 L HN 0.210 nan 8.230 nan 0.000 0.432 14 H N -1.430 117.657 119.070 0.030 0.000 2.387 14 H HA -0.095 4.463 4.556 0.004 0.000 0.299 14 H C 2.184 177.462 175.328 -0.083 0.000 1.090 14 H CA 1.778 57.805 56.048 -0.035 0.000 1.332 14 H CB -0.124 29.597 29.762 -0.069 0.000 1.386 14 H HN 0.298 nan 8.280 nan 0.000 0.516 15 L N -0.552 120.684 121.223 0.023 0.000 2.093 15 L HA -0.086 4.268 4.340 0.023 0.000 0.208 15 L C 2.727 179.524 176.870 -0.122 0.000 1.085 15 L CA 0.996 55.818 54.840 -0.030 0.000 0.755 15 L CB -0.516 41.564 42.059 0.035 0.000 0.904 15 L HN 0.410 nan 8.230 nan 0.000 0.435 16 G N -0.093 108.661 108.800 -0.077 0.000 2.421 16 G HA2 -0.223 3.751 3.960 0.023 0.000 0.216 16 G HA3 -0.223 3.751 3.960 0.023 0.000 0.216 16 G C 1.487 175.844 174.900 -0.905 0.000 1.171 16 G CA 0.251 45.104 45.100 -0.412 0.000 0.775 16 G HN 0.089 nan 8.290 nan 0.000 0.543 17 L N 1.420 122.281 121.223 -0.603 0.000 2.079 17 L HA 0.001 4.355 4.340 0.023 0.000 0.210 17 L C 3.235 179.890 176.870 -0.359 0.000 1.081 17 L CA 1.609 56.181 54.840 -0.447 0.000 0.752 17 L CB -1.252 40.707 42.059 -0.167 0.000 0.896 17 L HN 0.324 nan 8.230 nan 0.000 0.433 18 A N -1.176 121.471 122.820 -0.288 0.000 1.930 18 A HA -0.180 4.153 4.320 0.023 0.000 0.217 18 A C 2.283 179.633 177.584 -0.390 0.000 1.175 18 A CA 1.539 53.413 52.037 -0.272 0.000 0.627 18 A CB -0.604 18.283 19.000 -0.188 0.000 0.815 18 A HN 0.346 nan 8.150 nan 0.000 0.443 19 L N -0.001 120.963 121.223 -0.432 0.000 2.044 19 L HA -0.044 4.310 4.340 0.023 0.000 0.205 19 L C 2.284 178.899 176.870 -0.425 0.000 1.075 19 L CA 2.363 56.929 54.840 -0.458 0.000 0.747 19 L CB -0.517 41.273 42.059 -0.448 0.000 0.903 19 L HN 0.434 nan 8.230 nan 0.000 0.435 20 K N -0.231 119.870 120.400 -0.499 0.000 2.228 20 K HA -0.236 4.098 4.320 0.023 0.000 0.205 20 K C 1.088 177.525 176.600 -0.271 0.000 1.045 20 K CA 2.063 58.116 56.287 -0.389 0.000 0.931 20 K CB -0.015 32.202 32.500 -0.472 0.000 0.727 20 K HN 0.525 nan 8.250 nan 0.000 0.458 21 E N -0.251 119.755 120.200 -0.323 0.000 2.548 21 E HA 0.049 4.413 4.350 0.023 0.000 0.206 21 E C -0.745 175.618 176.600 -0.396 0.000 1.005 21 E CA -0.168 56.064 56.400 -0.280 0.000 0.951 21 E CB 0.677 30.241 29.700 -0.226 0.000 1.035 21 E HN 0.098 nan 8.360 nan 0.000 0.470 22 K N 1.377 121.403 120.400 -0.622 0.000 3.077 22 K HA -0.188 4.145 4.320 0.023 0.000 0.264 22 K C -0.522 175.398 176.600 -1.132 0.000 1.008 22 K CA 0.590 56.159 56.287 -1.197 0.000 0.740 22 K CB -1.145 31.014 32.500 -0.569 0.000 1.273 22 K HN 0.100 nan 8.250 nan 0.000 0.477 23 D N 0.791 120.697 120.400 -0.823 0.000 2.600 23 D HA 0.064 4.718 4.640 0.023 0.000 0.226 23 D C -0.537 175.566 176.300 -0.329 0.000 1.119 23 D CA -0.019 53.713 54.000 -0.447 0.000 1.051 23 D CB -0.181 40.455 40.800 -0.275 0.000 1.106 23 D HN 0.029 nan 8.370 nan 0.000 0.491 24 F N 0.480 120.406 119.950 -0.039 0.000 2.403 24 F HA 0.507 5.050 4.527 0.026 0.000 0.326 24 F C 0.651 176.457 175.800 0.010 0.000 1.081 24 F CA -1.161 56.843 58.000 0.006 0.000 1.041 24 F CB 1.261 40.289 39.000 0.048 0.000 1.234 24 F HN -0.188 nan 8.300 nan 0.000 0.503 25 V N 1.560 121.622 119.914 0.247 0.000 2.808 25 V HA 0.329 4.462 4.120 0.023 0.000 0.308 25 V C -0.875 175.267 176.094 0.081 0.000 1.099 25 V CA -0.998 61.370 62.300 0.113 0.000 0.920 25 V CB 2.057 33.910 31.823 0.050 0.000 1.014 25 V HN 0.448 nan 8.190 nan 0.000 0.425 26 V N 3.393 123.336 119.914 0.050 0.000 2.356 26 V HA 0.138 4.272 4.120 0.023 0.000 0.258 26 V C 0.434 176.533 176.094 0.009 0.000 1.065 26 V CA -0.068 62.250 62.300 0.029 0.000 0.935 26 V CB 0.620 32.459 31.823 0.026 0.000 1.061 26 V HN 1.047 nan 8.190 nan 0.000 0.484 27 D N 3.964 124.370 120.400 0.010 0.000 2.346 27 D HA -0.011 4.642 4.640 0.023 0.000 0.236 27 D C 1.557 177.869 176.300 0.020 0.000 1.259 27 D CA 0.069 54.075 54.000 0.010 0.000 0.898 27 D CB 0.795 41.648 40.800 0.087 0.000 1.178 27 D HN 0.607 nan 8.370 nan 0.000 0.457 28 K N -0.371 120.041 120.400 0.020 0.000 2.280 28 K HA -0.149 4.184 4.320 0.023 0.000 0.202 28 K C 1.457 178.069 176.600 0.020 0.000 1.047 28 K CA 1.594 57.890 56.287 0.015 0.000 0.942 28 K CB -0.514 31.994 32.500 0.014 0.000 0.739 28 K HN 0.547 nan 8.250 nan 0.000 0.457 29 T N -2.157 112.411 114.554 0.023 0.000 2.809 29 T HA 0.132 4.496 4.350 0.023 0.000 0.260 29 T C 1.672 176.375 174.700 0.004 0.000 1.039 29 T CA 0.889 62.993 62.100 0.008 0.000 1.141 29 T CB -0.085 68.777 68.868 -0.009 0.000 0.869 29 T HN 0.484 nan 8.240 nan 0.000 0.437 30 G N 0.170 108.975 108.800 0.008 0.000 2.834 30 G HA2 0.094 4.068 3.960 0.023 0.000 0.217 30 G HA3 0.094 4.068 3.960 0.023 0.000 0.217 30 G C -0.190 174.708 174.900 -0.004 0.000 0.974 30 G CA -0.116 44.985 45.100 0.002 0.000 0.826 30 G HN 0.636 nan 8.290 nan 0.000 0.584 31 V N 1.226 121.143 119.914 0.006 0.000 2.617 31 V HA 0.622 4.756 4.120 0.023 0.000 0.298 31 V C 0.581 176.678 176.094 0.005 0.000 1.048 31 V CA -0.731 61.563 62.300 -0.010 0.000 0.964 31 V CB 1.285 33.103 31.823 -0.009 0.000 1.004 31 V HN 0.243 nan 8.190 nan 0.000 0.466 32 K N 3.268 123.637 120.400 -0.053 0.000 2.414 32 K HA 0.368 4.702 4.320 0.023 0.000 0.272 32 K C -0.066 176.567 176.600 0.055 0.000 0.993 32 K CA 0.292 56.564 56.287 -0.024 0.000 0.964 32 K CB 0.720 33.112 32.500 -0.179 0.000 0.925 32 K HN 0.931 nan 8.250 nan 0.000 0.487 33 T N -0.616 114.047 114.554 0.182 0.000 2.903 33 T HA 0.572 4.936 4.350 0.023 0.000 0.299 33 T C -0.022 174.912 174.700 0.390 0.000 1.093 33 T CA -1.105 61.145 62.100 0.249 0.000 1.002 33 T CB 0.786 69.623 68.868 -0.051 0.000 1.127 33 T HN 0.547 nan 8.240 nan 0.000 0.488 34 I N -0.909 119.898 120.570 0.395 0.000 2.783 34 I HA 0.872 5.055 4.170 0.023 0.000 0.312 34 I C -0.281 175.903 176.117 0.111 0.000 0.988 34 I CA -0.848 60.552 61.300 0.166 0.000 1.182 34 I CB 1.626 39.615 38.000 -0.018 0.000 1.368 34 I HN 0.963 nan 8.210 nan 0.000 0.511 35 E N 3.355 123.584 120.200 0.048 0.000 2.381 35 E HA 0.498 4.862 4.350 0.023 0.000 0.286 35 E C -1.971 174.637 176.600 0.013 0.000 0.960 35 E CA -0.648 55.783 56.400 0.052 0.000 0.793 35 E CB 2.454 32.184 29.700 0.049 0.000 1.225 35 E HN 0.713 nan 8.360 nan 0.000 0.420 36 I N 4.832 125.411 120.570 0.016 0.000 2.389 36 I HA 0.356 4.539 4.170 0.023 0.000 0.288 36 I C -0.215 175.911 176.117 0.015 0.000 0.999 36 I CA -0.931 60.365 61.300 -0.007 0.000 1.129 36 I CB 1.188 39.167 38.000 -0.034 0.000 1.288 36 I HN 0.410 nan 8.210 nan 0.000 0.444 37 I N 4.929 125.498 120.570 -0.001 0.000 2.428 37 I HA 0.259 4.442 4.170 0.023 0.000 0.289 37 I C 1.258 177.375 176.117 0.000 0.000 1.019 37 I CA 0.035 61.338 61.300 0.004 0.000 1.351 37 I CB 0.786 38.780 38.000 -0.009 0.000 1.412 37 I HN 0.923 nan 8.210 nan 0.000 0.513 38 G N 4.955 113.761 108.800 0.010 0.000 2.273 38 G HA2 -0.160 3.814 3.960 0.023 0.000 0.280 38 G HA3 -0.160 3.814 3.960 0.023 0.000 0.280 38 G C 0.487 175.401 174.900 0.023 0.000 1.047 38 G CA 0.203 45.306 45.100 0.005 0.000 0.869 38 G HN 1.053 nan 8.290 nan 0.000 0.502 39 A N -0.367 122.492 122.820 0.064 0.000 2.477 39 A HA 0.702 5.036 4.320 0.023 0.000 0.246 39 A C 0.793 178.480 177.584 0.173 0.000 1.078 39 A CA 1.016 53.132 52.037 0.133 0.000 0.770 39 A CB 0.821 19.949 19.000 0.214 0.000 1.011 39 A HN 1.788 nan 8.150 nan 0.000 0.494 40 S N 1.968 117.787 115.700 0.199 0.000 2.677 40 S HA 0.767 5.251 4.470 0.023 0.000 0.283 40 S C -0.986 173.772 174.600 0.264 0.000 1.159 40 S CA -0.604 57.685 58.200 0.148 0.000 1.001 40 S CB 0.216 63.442 63.200 0.044 0.000 1.032 40 S HN 1.421 nan 8.310 nan 0.000 0.487 41 F N 1.690 121.678 119.950 0.064 0.000 2.678 41 F HA 0.704 5.243 4.527 0.019 0.000 0.308 41 F C -1.342 174.509 175.800 0.085 0.000 1.118 41 F CA -1.304 56.716 58.000 0.033 0.000 0.959 41 F CB 0.616 39.593 39.000 -0.039 0.000 1.305 41 F HN 0.184 nan 8.300 nan 0.000 0.443 42 V N 2.486 122.509 119.914 0.181 0.000 2.470 42 V HA 0.461 4.595 4.120 0.023 0.000 0.276 42 V C 0.785 176.995 176.094 0.193 0.000 1.040 42 V CA -0.069 62.304 62.300 0.121 0.000 1.008 42 V CB 0.578 32.460 31.823 0.098 0.000 0.990 42 V HN 1.043 nan 8.190 nan 0.000 0.477 43 A N 4.227 127.142 122.820 0.157 0.000 2.981 43 A HA 0.223 4.557 4.320 0.023 0.000 0.280 43 A C 0.991 178.634 177.584 0.098 0.000 1.743 43 A CA -0.198 51.953 52.037 0.189 0.000 1.430 43 A CB -0.512 18.656 19.000 0.279 0.000 1.085 43 A HN 0.941 nan 8.150 nan 0.000 0.597 44 D N 0.595 121.010 120.400 0.025 0.000 2.340 44 D HA 0.072 4.726 4.640 0.023 0.000 0.217 44 D C 0.092 176.328 176.300 -0.108 0.000 1.081 44 D CA 0.278 54.273 54.000 -0.009 0.000 0.842 44 D CB 0.305 41.108 40.800 0.005 0.000 0.934 44 D HN 0.603 nan 8.370 nan 0.000 0.511 45 E N -0.015 120.043 120.200 -0.237 0.000 2.383 45 E HA 0.241 4.605 4.350 0.023 0.000 0.275 45 E C -2.297 173.998 176.600 -0.508 0.000 0.918 45 E CA -1.886 54.310 56.400 -0.341 0.000 0.764 45 E CB 2.855 32.267 29.700 -0.481 0.000 1.252 45 E HN -0.174 nan 8.360 nan 0.000 0.449 46 P HA 0.072 nan 4.420 nan 0.000 0.249 46 P C -0.601 176.704 177.300 0.009 0.000 1.229 46 P CA 0.490 63.350 63.100 -0.401 0.000 0.788 46 P CB -0.106 31.640 31.700 0.076 0.000 1.072 47 F N -3.504 116.446 119.950 -0.000 0.000 2.741 47 F HA 0.466 5.009 4.527 0.027 0.000 0.311 47 F C 0.230 175.953 175.800 -0.129 0.000 1.149 47 F CA -1.225 56.832 58.000 0.094 0.000 0.930 47 F CB -0.093 38.918 39.000 0.019 0.000 1.312 47 F HN -0.396 nan 8.300 nan 0.000 0.450 48 I N -0.379 119.990 120.570 -0.335 0.000 2.962 48 I HA 0.281 4.465 4.170 0.023 0.000 0.246 48 I C -0.537 175.074 176.117 -0.843 0.000 1.091 48 I CA 0.312 61.119 61.300 -0.821 0.000 1.469 48 I CB 0.244 37.705 38.000 -0.898 0.000 1.324 48 I HN 0.347 nan 8.210 nan 0.000 0.461 49 F N 0.301 120.240 119.950 -0.018 0.000 2.593 49 F HA 0.702 5.242 4.527 0.022 0.000 0.320 49 F C 0.620 176.498 175.800 0.131 0.000 1.060 49 F CA -0.736 57.304 58.000 0.067 0.000 0.940 49 F CB 1.399 40.346 39.000 -0.089 0.000 1.268 49 F HN 0.202 nan 8.300 nan 0.000 0.475 50 G N 0.361 109.367 108.800 0.344 0.000 2.549 50 G HA2 0.460 4.434 3.960 0.023 0.000 0.404 50 G HA3 0.460 4.434 3.960 0.023 0.000 0.404 50 G C -1.715 173.116 174.900 -0.114 0.000 1.292 50 G CA -0.510 44.703 45.100 0.189 0.000 0.935 50 G HN 1.282 nan 8.290 nan 0.000 0.512 51 A N -0.976 121.668 122.820 -0.293 0.000 2.354 51 A HA 0.856 5.190 4.320 0.023 0.000 0.321 51 A C 0.041 177.475 177.584 -0.249 0.000 1.125 51 A CA -0.625 51.119 52.037 -0.488 0.000 0.799 51 A CB 1.238 19.811 19.000 -0.711 0.000 1.293 51 A HN 1.336 nan 8.150 nan 0.000 0.452 52 L N 1.686 122.757 121.223 -0.253 0.000 2.313 52 L HA 0.242 4.596 4.340 0.023 0.000 0.282 52 L C 0.477 177.341 176.870 -0.010 0.000 1.092 52 L CA -0.013 54.783 54.840 -0.074 0.000 0.831 52 L CB 0.509 42.535 42.059 -0.055 0.000 1.159 52 L HN 0.836 nan 8.230 nan 0.000 0.442 53 N N 2.205 120.944 118.700 0.066 0.000 2.817 53 N HA 0.074 4.828 4.740 0.023 0.000 0.234 53 N C 0.205 175.792 175.510 0.128 0.000 1.066 53 N CA -0.501 52.605 53.050 0.094 0.000 0.926 53 N CB 0.645 39.205 38.487 0.121 0.000 1.176 53 N HN 0.557 nan 8.380 nan 0.000 0.506 54 D N 1.260 121.714 120.400 0.090 0.000 2.218 54 D HA -0.209 4.445 4.640 0.023 0.000 0.204 54 D C 1.617 177.958 176.300 0.069 0.000 0.976 54 D CA 0.835 54.887 54.000 0.087 0.000 0.853 54 D CB 0.247 41.089 40.800 0.071 0.000 0.939 54 D HN 0.696 nan 8.370 nan 0.000 0.481 55 E N 0.402 120.644 120.200 0.070 0.000 2.051 55 E HA -0.220 4.143 4.350 0.023 0.000 0.192 55 E C 2.058 178.678 176.600 0.034 0.000 0.991 55 E CA 0.762 57.191 56.400 0.049 0.000 0.799 55 E CB -0.330 29.403 29.700 0.054 0.000 0.748 55 E HN 0.344 nan 8.360 nan 0.000 0.449 56 Y N 1.202 121.503 120.300 0.002 0.000 2.163 56 Y HA -0.106 4.457 4.550 0.023 0.000 0.288 56 Y C 2.321 178.220 175.900 -0.002 0.000 1.136 56 Y CA 1.733 59.827 58.100 -0.011 0.000 1.147 56 Y CB -0.382 38.070 38.460 -0.013 0.000 0.987 56 Y HN -0.023 nan 8.280 nan 0.000 0.509 57 I N 0.195 120.706 120.570 -0.098 0.000 2.264 57 I HA -0.306 3.878 4.170 0.023 0.000 0.248 57 I C 2.366 178.391 176.117 -0.153 0.000 1.111 57 I CA 1.641 62.883 61.300 -0.097 0.000 1.382 57 I CB -0.363 37.699 38.000 0.104 0.000 1.060 57 I HN 0.266 nan 8.210 nan 0.000 0.418 58 Q N 1.228 120.964 119.800 -0.107 0.000 2.167 58 Q HA -0.152 4.202 4.340 0.023 0.000 0.202 58 Q C 2.149 178.056 176.000 -0.155 0.000 0.970 58 Q CA 1.628 57.376 55.803 -0.092 0.000 0.855 58 Q CB -0.088 28.629 28.738 -0.035 0.000 0.911 58 Q HN 0.358 nan 8.270 nan 0.000 0.438 59 R N -0.354 120.004 120.500 -0.237 0.000 2.090 59 R HA -0.065 4.289 4.340 0.023 0.000 0.228 59 R C 2.181 178.276 176.300 -0.341 0.000 1.110 59 R CA 1.346 57.289 56.100 -0.261 0.000 0.973 59 R CB -0.126 30.007 30.300 -0.278 0.000 0.869 59 R HN 0.379 nan 8.270 nan 0.000 0.440 60 E N 0.688 120.580 120.200 -0.513 0.000 2.152 60 E HA -0.149 4.215 4.350 0.023 0.000 0.192 60 E C 1.832 178.085 176.600 -0.578 0.000 0.983 60 E CA 0.445 56.504 56.400 -0.568 0.000 0.818 60 E CB 0.116 29.438 29.700 -0.630 0.000 0.758 60 E HN 0.107 nan 8.360 nan 0.000 0.467 61 L N 1.326 122.350 121.223 -0.332 0.000 2.046 61 L HA -0.168 4.185 4.340 0.023 0.000 0.208 61 L C 2.008 178.857 176.870 -0.035 0.000 1.077 61 L CA 1.782 56.537 54.840 -0.141 0.000 0.747 61 L CB -0.248 41.741 42.059 -0.116 0.000 0.896 61 L HN 0.034 nan 8.230 nan 0.000 0.432 62 E N -0.899 119.271 120.200 -0.051 0.000 2.110 62 E HA -0.273 4.091 4.350 0.023 0.000 0.193 62 E C 1.844 178.501 176.600 0.095 0.000 0.988 62 E CA 1.453 57.864 56.400 0.018 0.000 0.804 62 E CB -0.602 29.092 29.700 -0.009 0.000 0.745 62 E HN 0.744 nan 8.360 nan 0.000 0.458 63 W N 0.818 122.005 121.300 -0.189 0.000 2.358 63 W HA -0.219 4.454 4.660 0.022 0.000 0.303 63 W C 1.806 178.321 176.519 -0.008 0.000 1.208 63 W CA 1.230 58.473 57.345 -0.170 0.000 1.274 63 W CB -0.554 28.701 29.460 -0.342 0.000 1.138 63 W HN 0.046 nan 8.180 nan 0.000 0.515 64 Y N 0.902 121.161 120.300 -0.068 0.000 2.224 64 Y HA -0.166 4.397 4.550 0.023 0.000 0.289 64 Y C 2.366 178.343 175.900 0.127 0.000 1.146 64 Y CA 1.479 59.451 58.100 -0.213 0.000 1.182 64 Y CB -1.266 36.997 38.460 -0.329 0.000 0.983 64 Y HN 0.016 nan 8.280 nan 0.000 0.524 65 K N -0.055 120.569 120.400 0.373 0.000 2.147 65 K HA -0.128 4.205 4.320 0.023 0.000 0.205 65 K C 2.204 178.875 176.600 0.119 0.000 1.049 65 K CA 1.523 57.963 56.287 0.255 0.000 0.936 65 K CB -0.269 32.293 32.500 0.104 0.000 0.722 65 K HN 0.357 nan 8.250 nan 0.000 0.446 66 S N 0.734 116.489 115.700 0.092 0.000 2.453 66 S HA -0.071 4.413 4.470 0.023 0.000 0.231 66 S C 0.578 175.211 174.600 0.054 0.000 1.005 66 S CA 0.621 58.858 58.200 0.060 0.000 0.949 66 S CB -0.186 63.064 63.200 0.083 0.000 0.774 66 S HN 0.244 nan 8.310 nan 0.000 0.510 67 K N 0.426 120.847 120.400 0.035 0.000 3.209 67 K HA -0.143 4.191 4.320 0.023 0.000 0.289 67 K C -0.052 176.551 176.600 0.005 0.000 1.191 67 K CA 0.745 57.071 56.287 0.065 0.000 0.851 67 K CB -2.453 30.154 32.500 0.178 0.000 1.242 67 K HN 0.468 nan 8.250 nan 0.000 0.480 68 S N 0.548 116.160 115.700 -0.145 0.000 2.523 68 S HA 0.343 4.827 4.470 0.023 0.000 0.275 68 S C 0.974 175.450 174.600 -0.207 0.000 1.281 68 S CA -0.693 57.489 58.200 -0.030 0.000 1.050 68 S CB 0.639 63.937 63.200 0.164 0.000 0.937 68 S HN 0.328 nan 8.310 nan 0.000 0.492 69 L N 4.397 125.512 121.223 -0.179 0.000 2.629 69 L HA 0.324 4.678 4.340 0.023 0.000 0.230 69 L C -0.813 175.735 176.870 -0.537 0.000 1.151 69 L CA -0.005 54.563 54.840 -0.453 0.000 0.924 69 L CB -0.222 41.445 42.059 -0.654 0.000 1.137 69 L HN 0.536 nan 8.230 nan 0.000 0.457 70 F N -1.178 118.840 119.950 0.114 0.000 2.444 70 F HA 0.185 4.726 4.527 0.024 0.000 0.342 70 F C 1.141 177.059 175.800 0.195 0.000 1.121 70 F CA -0.807 57.269 58.000 0.127 0.000 0.997 70 F CB 1.504 40.544 39.000 0.067 0.000 1.130 70 F HN -0.268 nan 8.300 nan 0.000 0.454 71 V N 0.459 120.459 119.914 0.144 0.000 2.970 71 V HA -0.125 4.009 4.120 0.023 0.000 0.260 71 V C 1.963 177.927 176.094 -0.217 0.000 1.100 71 V CA 1.531 63.717 62.300 -0.190 0.000 1.122 71 V CB -0.646 31.090 31.823 -0.145 0.000 0.721 71 V HN 0.882 nan 8.190 nan 0.000 0.483 72 K N 0.350 120.747 120.400 -0.005 0.000 2.283 72 K HA -0.144 4.190 4.320 0.023 0.000 0.202 72 K C 1.389 177.961 176.600 -0.047 0.000 1.048 72 K CA 1.412 57.682 56.287 -0.029 0.000 0.948 72 K CB -0.139 32.376 32.500 0.026 0.000 0.742 72 K HN 0.497 nan 8.250 nan 0.000 0.458 73 D N 0.834 121.251 120.400 0.027 0.000 2.363 73 D HA 0.008 4.662 4.640 0.023 0.000 0.226 73 D C 0.253 176.535 176.300 -0.030 0.000 1.020 73 D CA 0.364 54.410 54.000 0.078 0.000 0.892 73 D CB 0.056 41.010 40.800 0.257 0.000 0.900 73 D HN 0.265 nan 8.370 nan 0.000 0.531 74 I N 2.467 122.787 120.570 -0.417 0.000 2.598 74 I HA 0.012 4.196 4.170 0.023 0.000 0.284 74 I C -1.984 173.978 176.117 -0.258 0.000 1.140 74 I CA -1.518 59.434 61.300 -0.580 0.000 1.420 74 I CB 0.311 37.767 38.000 -0.906 0.000 1.387 74 I HN -0.365 nan 8.210 nan 0.000 0.553 75 P HA 0.022 nan 4.420 nan 0.000 0.261 75 P C 0.524 177.764 177.300 -0.101 0.000 1.183 75 P CA 0.870 63.910 63.100 -0.100 0.000 0.761 75 P CB 0.406 32.058 31.700 -0.081 0.000 0.785 76 G N 2.805 111.564 108.800 -0.069 0.000 2.512 76 G HA2 -0.247 3.727 3.960 0.023 0.000 0.240 76 G HA3 -0.247 3.727 3.960 0.023 0.000 0.240 76 G C -0.419 174.447 174.900 -0.057 0.000 1.246 76 G CA -0.280 44.788 45.100 -0.052 0.000 0.919 76 G HN 0.681 nan 8.290 nan 0.000 0.577 77 E N 0.474 120.650 120.200 -0.040 0.000 2.257 77 E HA 0.486 4.850 4.350 0.023 0.000 0.278 77 E C 0.435 177.009 176.600 -0.044 0.000 1.049 77 E CA 0.259 56.637 56.400 -0.036 0.000 0.876 77 E CB 0.218 29.906 29.700 -0.020 0.000 1.035 77 E HN 0.495 nan 8.360 nan 0.000 0.419 78 T N 7.552 122.071 114.554 -0.059 0.000 2.817 78 T HA 0.114 4.478 4.350 0.023 0.000 0.295 78 T C -2.213 172.488 174.700 0.000 0.000 0.958 78 T CA -0.983 61.076 62.100 -0.068 0.000 1.157 78 T CB 0.470 69.289 68.868 -0.081 0.000 0.898 78 T HN 0.469 nan 8.240 nan 0.000 0.536 79 P HA 0.034 nan 4.420 nan 0.000 0.264 79 P C 0.880 178.200 177.300 0.033 0.000 1.179 79 P CA -0.167 62.967 63.100 0.055 0.000 0.763 79 P CB 0.620 32.410 31.700 0.150 0.000 0.806 80 K N 3.082 123.463 120.400 -0.032 0.000 2.097 80 K HA -0.151 4.183 4.320 0.023 0.000 0.206 80 K C 1.708 178.277 176.600 -0.052 0.000 1.049 80 K CA 1.394 57.660 56.287 -0.036 0.000 0.933 80 K CB -0.423 32.043 32.500 -0.057 0.000 0.717 80 K HN 0.499 nan 8.250 nan 0.000 0.442 81 I N -2.630 117.869 120.570 -0.119 0.000 2.264 81 I HA -0.213 3.971 4.170 0.023 0.000 0.248 81 I C 1.828 177.825 176.117 -0.201 0.000 1.111 81 I CA 1.356 62.535 61.300 -0.201 0.000 1.382 81 I CB -0.637 37.162 38.000 -0.335 0.000 1.060 81 I HN 0.166 nan 8.210 nan 0.000 0.418 82 W N 1.764 123.023 121.300 -0.068 0.000 2.436 82 W HA -0.083 4.591 4.660 0.023 0.000 0.284 82 W C 2.873 179.360 176.519 -0.054 0.000 1.225 82 W CA 1.074 58.375 57.345 -0.073 0.000 1.271 82 W CB 0.011 29.367 29.460 -0.173 0.000 1.114 82 W HN 0.336 nan 8.180 nan 0.000 0.559 83 Q N 0.520 120.417 119.800 0.162 0.000 2.398 83 Q HA -0.141 4.213 4.340 0.023 0.000 0.204 83 Q C 1.756 177.796 176.000 0.067 0.000 0.932 83 Q CA 1.053 56.918 55.803 0.102 0.000 0.916 83 Q CB -0.612 28.161 28.738 0.058 0.000 1.024 83 Q HN 0.462 nan 8.270 nan 0.000 0.504 84 Q N -0.048 119.775 119.800 0.038 0.000 2.425 84 Q HA 0.087 4.441 4.340 0.023 0.000 0.204 84 Q C 1.399 177.418 176.000 0.032 0.000 0.933 84 Q CA 0.617 56.432 55.803 0.019 0.000 0.939 84 Q CB 0.398 29.128 28.738 -0.013 0.000 1.044 84 Q HN 0.200 nan 8.270 nan 0.000 0.513 85 V N 0.533 120.480 119.914 0.055 0.000 3.644 85 V HA 0.300 4.434 4.120 0.023 0.000 0.267 85 V C 0.880 177.047 176.094 0.121 0.000 1.277 85 V CA 0.531 62.877 62.300 0.077 0.000 1.096 85 V CB 0.525 32.372 31.823 0.041 0.000 0.828 85 V HN 0.462 nan 8.190 nan 0.000 0.446 86 A N 0.494 123.389 122.820 0.127 0.000 2.313 86 A HA 0.591 4.924 4.320 0.023 0.000 0.261 86 A C 0.898 178.524 177.584 0.069 0.000 1.090 86 A CA 0.472 52.578 52.037 0.115 0.000 0.807 86 A CB 0.486 19.558 19.000 0.120 0.000 1.055 86 A HN 0.535 nan 8.150 nan 0.000 0.492 87 S N 0.050 115.777 115.700 0.045 0.000 2.625 87 S HA 0.177 4.661 4.470 0.023 0.000 0.258 87 S C 1.330 175.958 174.600 0.047 0.000 1.256 87 S CA 0.296 58.515 58.200 0.031 0.000 0.983 87 S CB 0.188 63.391 63.200 0.006 0.000 1.032 87 S HN 1.616 nan 8.310 nan 0.000 0.572 88 S N -0.238 115.486 115.700 0.041 0.000 2.481 88 S HA 0.054 4.538 4.470 0.023 0.000 0.231 88 S C 1.036 175.674 174.600 0.064 0.000 0.996 88 S CA 0.402 58.628 58.200 0.044 0.000 0.942 88 S CB -0.548 62.671 63.200 0.031 0.000 0.768 88 S HN 0.739 nan 8.310 nan 0.000 0.520 89 K N 0.635 121.091 120.400 0.094 0.000 2.373 89 K HA 0.388 4.721 4.320 0.023 0.000 0.202 89 K C 0.926 177.669 176.600 0.238 0.000 1.025 89 K CA 0.281 56.658 56.287 0.150 0.000 1.115 89 K CB 0.431 33.045 32.500 0.190 0.000 0.858 89 K HN 0.426 nan 8.250 nan 0.000 0.525 90 G N 2.040 110.942 108.800 0.171 0.000 2.137 90 G HA2 -0.291 3.683 3.960 0.023 0.000 0.237 90 G HA3 -0.291 3.683 3.960 0.023 0.000 0.237 90 G C -0.315 174.666 174.900 0.135 0.000 1.002 90 G CA 0.000 45.212 45.100 0.187 0.000 0.702 90 G HN 0.402 nan 8.290 nan 0.000 0.515 91 E N -0.153 120.027 120.200 -0.033 0.000 2.242 91 E HA 0.670 5.034 4.350 0.023 0.000 0.275 91 E C 0.581 177.073 176.600 -0.180 0.000 1.002 91 E CA -0.724 55.445 56.400 -0.385 0.000 0.841 91 E CB 0.803 30.202 29.700 -0.501 0.000 1.109 91 E HN 0.601 nan 8.360 nan 0.000 0.394 92 I N 0.333 120.777 120.570 -0.210 0.000 3.457 92 I HA 0.451 4.634 4.170 0.023 0.000 0.307 92 I C 0.209 176.228 176.117 -0.164 0.000 1.138 92 I CA -0.730 60.545 61.300 -0.042 0.000 0.974 92 I CB 1.102 39.225 38.000 0.205 0.000 1.324 92 I HN 0.329 nan 8.210 nan 0.000 0.485 93 N N -0.283 118.380 118.700 -0.061 0.000 2.510 93 N HA 0.087 4.841 4.740 0.023 0.000 0.186 93 N C 0.460 175.911 175.510 -0.098 0.000 1.051 93 N CA 0.536 53.491 53.050 -0.158 0.000 0.877 93 N CB 0.283 38.736 38.487 -0.056 0.000 1.183 93 N HN 0.611 nan 8.380 nan 0.000 0.443 94 S N 1.785 117.543 115.700 0.097 0.000 2.994 94 S HA 0.098 4.582 4.470 0.023 0.000 0.247 94 S C 0.180 174.728 174.600 -0.087 0.000 1.323 94 S CA -0.418 57.880 58.200 0.163 0.000 1.246 94 S CB -0.779 62.614 63.200 0.322 0.000 0.994 94 S HN 0.199 nan 8.310 nan 0.000 0.484 95 N N 1.461 119.971 118.700 -0.317 0.000 2.415 95 N HA 0.052 4.806 4.740 0.023 0.000 0.246 95 N C 0.217 175.454 175.510 -0.455 0.000 1.078 95 N CA -0.161 52.488 53.050 -0.667 0.000 0.942 95 N CB 0.221 38.180 38.487 -0.881 0.000 1.140 95 N HN 0.193 nan 8.380 nan 0.000 0.501 96 Y N 2.245 121.868 120.300 -1.130 0.000 2.421 96 Y HA 0.047 4.611 4.550 0.023 0.000 0.292 96 Y C 2.183 177.486 175.900 -0.996 0.000 1.136 96 Y CA 0.649 58.083 58.100 -1.110 0.000 1.255 96 Y CB -0.721 36.774 38.460 -1.609 0.000 0.991 96 Y HN 0.615 nan 8.280 nan 0.000 0.552 97 G N -1.111 107.206 108.800 -0.805 0.000 2.404 97 G HA2 -0.293 3.681 3.960 0.023 0.000 0.215 97 G HA3 -0.293 3.681 3.960 0.023 0.000 0.215 97 G C 1.622 176.485 174.900 -0.062 0.000 1.174 97 G CA 0.544 45.483 45.100 -0.269 0.000 0.780 97 G HN 0.549 nan 8.290 nan 0.000 0.537 98 W N 1.917 123.075 121.300 -0.236 0.000 2.338 98 W HA -0.047 4.626 4.660 0.022 0.000 0.304 98 W C 2.682 179.087 176.519 -0.190 0.000 1.212 98 W CA 2.363 59.610 57.345 -0.163 0.000 1.264 98 W CB -0.047 29.286 29.460 -0.211 0.000 1.142 98 W HN 0.256 nan 8.180 nan 0.000 0.512 99 A N 0.727 123.506 122.820 -0.068 0.000 1.902 99 A HA -0.170 4.164 4.320 0.023 0.000 0.217 99 A C 2.026 179.297 177.584 -0.522 0.000 1.181 99 A CA 2.227 54.096 52.037 -0.280 0.000 0.623 99 A CB -1.212 17.569 19.000 -0.366 0.000 0.818 99 A HN 0.635 nan 8.150 nan 0.000 0.443 100 I N -7.139 113.091 120.570 -0.568 0.000 3.645 100 I HA 0.156 4.340 4.170 0.023 0.000 0.300 100 I C 1.604 177.538 176.117 -0.305 0.000 1.260 100 I CA 0.096 61.097 61.300 -0.499 0.000 1.365 100 I CB 0.077 37.725 38.000 -0.586 0.000 1.077 100 I HN 0.288 nan 8.210 nan 0.000 0.439 101 W N 1.391 122.603 121.300 -0.146 0.000 2.901 101 W HA 0.385 5.060 4.660 0.024 0.000 0.281 101 W C 1.264 177.655 176.519 -0.214 0.000 1.167 101 W CA -0.438 56.832 57.345 -0.125 0.000 1.506 101 W CB -0.229 29.181 29.460 -0.084 0.000 0.985 101 W HN -0.018 nan 8.180 nan 0.000 0.590 102 S N 1.593 117.172 115.700 -0.202 0.000 2.564 102 S HA 0.025 4.509 4.470 0.023 0.000 0.278 102 S C 1.218 175.592 174.600 -0.376 0.000 1.333 102 S CA 0.055 58.023 58.200 -0.386 0.000 1.048 102 S CB 1.363 63.980 63.200 -0.972 0.000 0.900 102 S HN 0.317 nan 8.310 nan 0.000 0.505 103 E N 2.588 122.629 120.200 -0.264 0.000 2.358 103 E HA -0.067 4.297 4.350 0.023 0.000 0.195 103 E C 0.637 176.994 176.600 -0.405 0.000 1.010 103 E CA 0.745 56.990 56.400 -0.259 0.000 0.856 103 E CB -0.092 29.514 29.700 -0.158 0.000 0.795 103 E HN 0.570 nan 8.360 nan 0.000 0.504 104 D N 1.137 121.294 120.400 -0.405 0.000 2.218 104 D HA -0.124 4.530 4.640 0.023 0.000 0.204 104 D C 0.980 176.944 176.300 -0.560 0.000 0.976 104 D CA 0.957 54.730 54.000 -0.379 0.000 0.853 104 D CB -0.156 40.621 40.800 -0.037 0.000 0.939 104 D HN 0.149 nan 8.370 nan 0.000 0.481 105 N N -0.891 117.374 118.700 -0.724 0.000 2.273 105 N HA -0.017 4.736 4.740 0.023 0.000 0.231 105 N C -0.850 174.585 175.510 -0.124 0.000 1.134 105 N CA -0.250 52.528 53.050 -0.453 0.000 0.856 105 N CB -0.275 37.742 38.487 -0.783 0.000 1.068 105 N HN -0.027 nan 8.380 nan 0.000 0.510 106 Y N -1.106 119.081 120.300 -0.189 0.000 3.790 106 Y HA -0.302 4.261 4.550 0.023 0.000 0.226 106 Y C 0.792 176.633 175.900 -0.098 0.000 1.257 106 Y CA 0.268 58.303 58.100 -0.108 0.000 1.765 106 Y CB -2.378 36.039 38.460 -0.071 0.000 1.552 106 Y HN 0.204 nan 8.280 nan 0.000 0.650 107 A N -0.776 122.004 122.820 -0.067 0.000 2.667 107 A HA -0.337 3.997 4.320 0.023 0.000 0.298 107 A C 1.560 179.156 177.584 0.020 0.000 1.483 107 A CA 1.138 53.167 52.037 -0.012 0.000 0.738 107 A CB -1.003 18.004 19.000 0.011 0.000 1.067 107 A HN 0.554 nan 8.150 nan 0.000 0.451 108 Q N -1.203 118.585 119.800 -0.019 0.000 2.050 108 Q HA -0.202 4.152 4.340 0.023 0.000 0.202 108 Q C 1.735 177.734 176.000 -0.003 0.000 0.980 108 Q CA 2.381 58.172 55.803 -0.019 0.000 0.840 108 Q CB -0.340 28.351 28.738 -0.078 0.000 0.898 108 Q HN 1.052 nan 8.270 nan 0.000 0.424 109 Y N 2.109 122.369 120.300 -0.066 0.000 2.114 109 Y HA -0.212 4.351 4.550 0.023 0.000 0.284 109 Y C 1.767 177.671 175.900 0.007 0.000 1.143 109 Y CA 1.847 59.930 58.100 -0.029 0.000 1.135 109 Y CB -0.094 38.413 38.460 0.079 0.000 0.980 109 Y HN 0.088 nan 8.280 nan 0.000 0.499 110 D N -0.414 120.077 120.400 0.152 0.000 2.117 110 D HA -0.185 4.469 4.640 0.023 0.000 0.197 110 D C 2.122 178.397 176.300 -0.042 0.000 0.987 110 D CA 1.421 55.464 54.000 0.071 0.000 0.829 110 D CB -0.175 40.693 40.800 0.114 0.000 0.961 110 D HN 0.343 nan 8.370 nan 0.000 0.460 111 M N 0.098 119.679 119.600 -0.032 0.000 2.200 111 M HA -0.079 4.415 4.480 0.023 0.000 0.265 111 M C 2.539 178.794 176.300 -0.076 0.000 1.066 111 M CA 0.539 55.817 55.300 -0.037 0.000 1.127 111 M CB -1.220 31.375 32.600 -0.008 0.000 1.379 111 M HN 0.195 nan 8.290 nan 0.000 0.420 112 C N 0.588 119.814 119.300 -0.123 0.000 2.440 112 C HA -0.119 4.355 4.460 0.023 0.000 0.278 112 C C 2.754 177.616 174.990 -0.214 0.000 1.295 112 C CA 0.606 59.534 59.018 -0.151 0.000 1.738 112 C CB -1.214 26.423 27.740 -0.171 0.000 1.987 112 C HN 0.495 nan 8.230 nan 0.000 0.492 113 L N 2.244 123.279 121.223 -0.314 0.000 2.017 113 L HA 0.052 4.406 4.340 0.023 0.000 0.208 113 L C 2.692 179.485 176.870 -0.128 0.000 1.073 113 L CA 2.664 57.342 54.840 -0.271 0.000 0.745 113 L CB -1.181 40.689 42.059 -0.315 0.000 0.894 113 L HN 0.371 nan 8.230 nan 0.000 0.432 114 A N -0.860 121.905 122.820 -0.092 0.000 1.902 114 A HA -0.260 4.074 4.320 0.023 0.000 0.217 114 A C 2.246 179.804 177.584 -0.042 0.000 1.181 114 A CA 1.776 53.784 52.037 -0.048 0.000 0.623 114 A CB -0.757 18.224 19.000 -0.032 0.000 0.818 114 A HN 0.563 nan 8.150 nan 0.000 0.443 115 E N 0.295 120.464 120.200 -0.052 0.000 2.051 115 E HA -0.138 4.226 4.350 0.023 0.000 0.192 115 E C 1.787 178.366 176.600 -0.036 0.000 0.991 115 E CA 1.526 57.903 56.400 -0.039 0.000 0.799 115 E CB -0.412 29.264 29.700 -0.040 0.000 0.748 115 E HN 0.583 nan 8.360 nan 0.000 0.449 116 L N -0.714 120.477 121.223 -0.053 0.000 2.240 116 L HA 0.087 4.441 4.340 0.023 0.000 0.211 116 L C 2.357 179.225 176.870 -0.002 0.000 1.106 116 L CA 0.797 55.611 54.840 -0.043 0.000 0.793 116 L CB -0.441 41.569 42.059 -0.082 0.000 0.927 116 L HN 0.291 nan 8.230 nan 0.000 0.446 117 G N -0.703 108.093 108.800 -0.006 0.000 2.448 117 G HA2 -0.260 3.714 3.960 0.023 0.000 0.218 117 G HA3 -0.260 3.714 3.960 0.023 0.000 0.218 117 G C 1.501 176.410 174.900 0.016 0.000 1.135 117 G CA 0.430 45.541 45.100 0.019 0.000 0.784 117 G HN 0.382 nan 8.290 nan 0.000 0.543 118 Q N -0.260 119.542 119.800 0.002 0.000 2.165 118 Q HA 0.059 4.412 4.340 0.023 0.000 0.197 118 Q C 0.616 176.619 176.000 0.006 0.000 0.952 118 Q CA 0.416 56.220 55.803 0.002 0.000 0.848 118 Q CB 0.071 28.806 28.738 -0.005 0.000 0.931 118 Q HN 0.471 nan 8.270 nan 0.000 0.470 119 N N -0.161 118.540 118.700 0.003 0.000 2.609 119 N HA 0.207 4.961 4.740 0.023 0.000 0.268 119 N C -2.475 173.034 175.510 -0.001 0.000 1.106 119 N CA -1.629 51.423 53.050 0.003 0.000 0.823 119 N CB 1.711 40.195 38.487 -0.005 0.000 1.263 119 N HN -0.046 nan 8.380 nan 0.000 0.533 120 P HA -0.063 nan 4.420 nan 0.000 0.221 120 P C 0.099 177.376 177.300 -0.039 0.000 1.145 120 P CA 1.027 64.124 63.100 -0.004 0.000 0.795 120 P CB 0.283 32.021 31.700 0.064 0.000 0.775 121 D N -1.468 118.920 120.400 -0.019 0.000 2.339 121 D HA 0.023 4.677 4.640 0.023 0.000 0.217 121 D C 0.575 176.860 176.300 -0.026 0.000 1.050 121 D CA 0.311 54.296 54.000 -0.024 0.000 0.856 121 D CB -0.046 40.746 40.800 -0.012 0.000 0.922 121 D HN 0.085 nan 8.370 nan 0.000 0.518 122 S N 0.486 116.170 115.700 -0.025 0.000 2.561 122 S HA -0.040 4.444 4.470 0.023 0.000 0.294 122 S C 1.197 175.781 174.600 -0.027 0.000 1.294 122 S CA 0.094 58.280 58.200 -0.024 0.000 1.055 122 S CB 0.630 63.816 63.200 -0.023 0.000 0.819 122 S HN 0.145 nan 8.310 nan 0.000 0.503 123 R N 1.894 122.379 120.500 -0.025 0.000 2.393 123 R HA 0.152 4.506 4.340 0.023 0.000 0.244 123 R C 0.871 177.154 176.300 -0.029 0.000 0.920 123 R CA 0.084 56.166 56.100 -0.029 0.000 1.076 123 R CB 0.183 30.465 30.300 -0.030 0.000 1.119 123 R HN 0.623 nan 8.270 nan 0.000 0.524 124 R N -0.430 120.056 120.500 -0.023 0.000 2.652 124 R HA 0.254 4.608 4.340 0.023 0.000 0.372 124 R C 0.253 176.544 176.300 -0.014 0.000 1.104 124 R CA -0.235 55.853 56.100 -0.021 0.000 1.072 124 R CB 0.781 31.068 30.300 -0.021 0.000 1.367 124 R HN -0.094 nan 8.270 nan 0.000 0.577 125 G N 1.710 110.507 108.800 -0.006 0.000 2.444 125 G HA2 0.447 4.421 3.960 0.023 0.000 0.303 125 G HA3 0.447 4.421 3.960 0.023 0.000 0.303 125 G C -0.732 174.207 174.900 0.065 0.000 1.032 125 G CA -0.232 44.879 45.100 0.018 0.000 1.137 125 G HN 0.344 nan 8.290 nan 0.000 0.430 126 I N 1.803 122.409 120.570 0.061 0.000 2.775 126 I HA 0.463 4.646 4.170 0.023 0.000 0.295 126 I C -0.866 175.302 176.117 0.085 0.000 1.287 126 I CA -1.231 60.107 61.300 0.065 0.000 1.029 126 I CB 2.111 40.111 38.000 -0.001 0.000 1.282 126 I HN 0.311 nan 8.210 nan 0.000 0.426 127 M N 8.045 127.729 119.600 0.140 0.000 2.114 127 M HA 0.493 4.987 4.480 0.023 0.000 0.332 127 M C -1.080 175.340 176.300 0.200 0.000 1.014 127 M CA -0.490 54.905 55.300 0.158 0.000 0.956 127 M CB 1.576 34.324 32.600 0.247 0.000 1.551 127 M HN 0.337 nan 8.290 nan 0.000 0.427 128 I N 3.366 124.016 120.570 0.133 0.000 2.306 128 I HA 0.129 4.313 4.170 0.023 0.000 0.288 128 I C -0.112 176.124 176.117 0.198 0.000 1.036 128 I CA -0.230 61.153 61.300 0.139 0.000 1.221 128 I CB 0.624 38.658 38.000 0.057 0.000 1.385 128 I HN 0.663 nan 8.210 nan 0.000 0.472 129 Y N 3.435 123.717 120.300 -0.030 0.000 2.201 129 Y HA -0.015 4.549 4.550 0.025 0.000 0.292 129 Y C 1.938 177.876 175.900 0.063 0.000 1.119 129 Y CA 0.687 58.782 58.100 -0.007 0.000 1.127 129 Y CB -0.259 38.147 38.460 -0.091 0.000 1.019 129 Y HN 0.420 nan 8.280 nan 0.000 0.514 130 T N 1.189 115.878 114.554 0.225 0.000 2.754 130 T HA 0.503 4.867 4.350 0.023 0.000 0.286 130 T C -0.354 174.413 174.700 0.112 0.000 0.997 130 T CA -0.604 61.587 62.100 0.152 0.000 0.982 130 T CB 0.409 69.348 68.868 0.119 0.000 1.027 130 T HN 0.353 nan 8.240 nan 0.000 0.529 131 R N 1.211 121.754 120.500 0.072 0.000 2.707 131 R HA 0.444 4.797 4.340 0.023 0.000 0.272 131 R C -2.626 173.684 176.300 0.017 0.000 1.011 131 R CA -1.815 54.320 56.100 0.059 0.000 0.893 131 R CB 0.546 30.909 30.300 0.104 0.000 1.233 131 R HN 0.241 nan 8.270 nan 0.000 0.464 132 P HA -0.226 nan 4.420 nan 0.000 0.216 132 P C 1.074 178.358 177.300 -0.025 0.000 1.150 132 P CA 1.932 65.031 63.100 -0.001 0.000 0.843 132 P CB 0.118 31.826 31.700 0.013 0.000 0.787 133 S N -2.067 113.646 115.700 0.021 0.000 2.603 133 S HA -0.070 4.414 4.470 0.023 0.000 0.229 133 S C 1.761 176.350 174.600 -0.017 0.000 0.972 133 S CA 0.472 58.708 58.200 0.060 0.000 0.935 133 S CB -1.021 62.260 63.200 0.135 0.000 0.769 133 S HN -0.068 nan 8.310 nan 0.000 0.536 134 M N 1.806 121.333 119.600 -0.121 0.000 2.346 134 M HA -0.022 4.472 4.480 0.023 0.000 0.263 134 M C 1.917 177.986 176.300 -0.386 0.000 1.064 134 M CA 1.288 56.393 55.300 -0.324 0.000 1.083 134 M CB -0.834 31.454 32.600 -0.520 0.000 1.399 134 M HN 0.203 nan 8.290 nan 0.000 0.435 135 Q N -1.143 118.503 119.800 -0.257 0.000 2.297 135 Q HA -0.114 4.240 4.340 0.023 0.000 0.208 135 Q C 1.376 177.320 176.000 -0.093 0.000 0.981 135 Q CA 1.451 57.127 55.803 -0.211 0.000 0.876 135 Q CB -0.231 28.186 28.738 -0.535 0.000 0.921 135 Q HN 0.583 nan 8.270 nan 0.000 0.446 136 F N -0.741 119.303 119.950 0.155 0.000 2.711 136 F HA 0.150 4.691 4.527 0.024 0.000 0.296 136 F C 1.535 177.309 175.800 -0.043 0.000 1.096 136 F CA -0.240 57.805 58.000 0.076 0.000 1.280 136 F CB 0.125 39.147 39.000 0.036 0.000 1.060 136 F HN -0.075 nan 8.300 nan 0.000 0.608 137 D N -0.314 120.164 120.400 0.130 0.000 2.277 137 D HA -0.130 4.524 4.640 0.023 0.000 0.208 137 D C 1.987 178.259 176.300 -0.048 0.000 0.962 137 D CA 0.872 54.880 54.000 0.012 0.000 0.865 137 D CB -0.469 40.326 40.800 -0.008 0.000 0.939 137 D HN 0.445 nan 8.370 nan 0.000 0.510 138 Y N 1.540 121.789 120.300 -0.086 0.000 2.403 138 Y HA -0.114 4.451 4.550 0.024 0.000 0.291 138 Y C 0.846 176.776 175.900 0.051 0.000 1.143 138 Y CA 1.135 59.210 58.100 -0.042 0.000 1.257 138 Y CB -0.689 37.781 38.460 0.016 0.000 0.984 138 Y HN -0.085 nan 8.280 nan 0.000 0.550 139 N N 0.239 118.595 118.700 -0.573 0.000 2.299 139 N HA 0.051 4.805 4.740 0.023 0.000 0.246 139 N C -0.617 174.763 175.510 -0.217 0.000 1.254 139 N CA -0.468 52.345 53.050 -0.396 0.000 0.879 139 N CB -0.144 37.985 38.487 -0.596 0.000 1.214 139 N HN 0.319 nan 8.380 nan 0.000 0.510 140 K N 1.372 121.678 120.400 -0.156 0.000 2.491 140 K HA -0.090 4.244 4.320 0.023 0.000 0.279 140 K C -0.461 176.102 176.600 -0.062 0.000 1.026 140 K CA 0.551 56.784 56.287 -0.090 0.000 1.070 140 K CB 0.107 32.564 32.500 -0.072 0.000 0.887 140 K HN 0.093 nan 8.250 nan 0.000 0.481 141 D N 3.006 123.379 120.400 -0.045 0.000 2.983 141 D HA -0.205 4.448 4.640 0.023 0.000 0.225 141 D C 0.631 176.922 176.300 -0.015 0.000 1.174 141 D CA 1.599 55.586 54.000 -0.021 0.000 0.831 141 D CB -1.325 39.471 40.800 -0.007 0.000 1.104 141 D HN 1.032 nan 8.370 nan 0.000 0.421 142 G N -0.477 108.305 108.800 -0.030 0.000 2.143 142 G HA2 -0.348 3.626 3.960 0.023 0.000 0.249 142 G HA3 -0.348 3.626 3.960 0.023 0.000 0.249 142 G C 0.531 175.433 174.900 0.003 0.000 0.981 142 G CA 0.801 45.892 45.100 -0.014 0.000 0.665 142 G HN 0.630 nan 8.290 nan 0.000 0.528 143 M N -0.715 118.883 119.600 -0.002 0.000 2.198 143 M HA 0.698 5.192 4.480 0.023 0.000 0.315 143 M C 0.476 176.810 176.300 0.056 0.000 1.134 143 M CA 0.548 55.867 55.300 0.031 0.000 1.171 143 M CB 1.391 34.007 32.600 0.025 0.000 1.413 143 M HN 0.374 nan 8.290 nan 0.000 0.467 144 S N 0.907 116.672 115.700 0.108 0.000 2.259 144 S HA 0.301 4.785 4.470 0.023 0.000 0.181 144 S C -1.475 173.254 174.600 0.215 0.000 1.589 144 S CA -0.602 57.707 58.200 0.180 0.000 1.234 144 S CB -0.041 63.249 63.200 0.150 0.000 1.119 144 S HN 0.787 nan 8.310 nan 0.000 0.458 145 D N 3.128 123.688 120.400 0.266 0.000 2.472 145 D HA 0.219 4.873 4.640 0.023 0.000 0.248 145 D C -1.463 175.021 176.300 0.306 0.000 1.271 145 D CA -0.302 53.849 54.000 0.252 0.000 0.888 145 D CB 0.118 41.040 40.800 0.203 0.000 1.337 145 D HN 0.359 nan 8.370 nan 0.000 0.526 146 F N 3.376 123.443 119.950 0.195 0.000 2.375 146 F HA 0.390 4.931 4.527 0.024 0.000 0.362 146 F C 0.558 176.437 175.800 0.132 0.000 1.129 146 F CA -0.918 57.167 58.000 0.142 0.000 1.154 146 F CB 0.764 39.751 39.000 -0.022 0.000 1.205 146 F HN 0.281 nan 8.300 nan 0.000 0.513 147 M N 5.747 125.524 119.600 0.296 0.000 2.323 147 M HA -0.125 4.369 4.480 0.023 0.000 0.386 147 M C 0.402 176.917 176.300 0.358 0.000 1.525 147 M CA 0.588 56.079 55.300 0.318 0.000 0.914 147 M CB 0.192 32.933 32.600 0.235 0.000 2.042 147 M HN 0.819 nan 8.290 nan 0.000 0.483 148 C N 2.482 121.983 119.300 0.336 0.000 2.485 148 C HA 0.077 4.551 4.460 0.023 0.000 0.278 148 C C 0.921 175.993 174.990 0.138 0.000 1.356 148 C CA 0.299 59.469 59.018 0.254 0.000 1.747 148 C CB -0.563 27.346 27.740 0.282 0.000 2.001 148 C HN 0.837 nan 8.230 nan 0.000 0.501 149 T N 2.173 116.777 114.554 0.084 0.000 2.771 149 T HA 0.159 4.522 4.350 0.023 0.000 0.291 149 T C 0.634 175.216 174.700 -0.196 0.000 0.954 149 T CA -0.065 61.891 62.100 -0.241 0.000 1.045 149 T CB 0.797 69.218 68.868 -0.744 0.000 0.917 149 T HN 0.366 nan 8.240 nan 0.000 0.484 150 N N 2.151 120.730 118.700 -0.202 0.000 2.240 150 N HA 0.061 4.815 4.740 0.023 0.000 0.187 150 N C 0.931 176.365 175.510 -0.127 0.000 1.042 150 N CA 0.723 53.715 53.050 -0.095 0.000 0.861 150 N CB 0.140 38.583 38.487 -0.074 0.000 1.026 150 N HN 0.747 nan 8.380 nan 0.000 0.441 151 T N -2.028 112.388 114.554 -0.229 0.000 2.868 151 T HA 0.669 5.033 4.350 0.023 0.000 0.306 151 T C -0.967 173.542 174.700 -0.318 0.000 1.224 151 T CA -0.818 61.172 62.100 -0.183 0.000 1.012 151 T CB 2.221 71.024 68.868 -0.107 0.000 1.221 151 T HN -0.171 nan 8.240 nan 0.000 0.499 152 V N 1.653 121.428 119.914 -0.231 0.000 2.525 152 V HA 0.533 4.667 4.120 0.023 0.000 0.299 152 V C -0.347 175.539 176.094 -0.347 0.000 1.034 152 V CA -0.755 61.340 62.300 -0.342 0.000 0.863 152 V CB 1.467 33.099 31.823 -0.319 0.000 0.999 152 V HN 1.046 nan 8.190 nan 0.000 0.423 153 Q N 2.931 122.468 119.800 -0.439 0.000 2.235 153 Q HA 0.607 4.960 4.340 0.023 0.000 0.256 153 Q C -1.920 173.713 176.000 -0.612 0.000 0.951 153 Q CA -0.628 54.964 55.803 -0.351 0.000 0.890 153 Q CB 1.792 30.405 28.738 -0.209 0.000 1.279 153 Q HN 0.710 nan 8.270 nan 0.000 0.444 154 Y N 2.736 122.980 120.300 -0.093 0.000 2.350 154 Y HA 0.480 5.045 4.550 0.025 0.000 0.338 154 Y C -0.802 175.036 175.900 -0.104 0.000 0.961 154 Y CA -0.708 57.331 58.100 -0.101 0.000 1.100 154 Y CB 1.397 39.788 38.460 -0.115 0.000 1.179 154 Y HN 0.462 nan 8.280 nan 0.000 0.454 155 L N 5.123 126.348 121.223 0.003 0.000 2.372 155 L HA 0.533 4.887 4.340 0.023 0.000 0.274 155 L C -0.829 176.001 176.870 -0.067 0.000 0.988 155 L CA -0.396 54.420 54.840 -0.039 0.000 0.833 155 L CB 1.697 43.723 42.059 -0.055 0.000 1.236 155 L HN 0.564 nan 8.230 nan 0.000 0.410 156 I N 4.453 124.955 120.570 -0.113 0.000 2.301 156 I HA 0.398 4.582 4.170 0.023 0.000 0.292 156 I C -0.273 175.766 176.117 -0.129 0.000 1.046 156 I CA -0.425 60.757 61.300 -0.196 0.000 1.282 156 I CB 0.303 38.080 38.000 -0.371 0.000 1.409 156 I HN 0.478 nan 8.210 nan 0.000 0.484 157 R N 5.073 125.517 120.500 -0.093 0.000 2.575 157 R HA 0.248 4.602 4.340 0.023 0.000 0.293 157 R C -0.610 175.675 176.300 -0.025 0.000 0.983 157 R CA -0.868 55.204 56.100 -0.047 0.000 0.887 157 R CB 1.502 31.783 30.300 -0.032 0.000 1.184 157 R HN 0.582 nan 8.270 nan 0.000 0.445 158 D N 2.603 123.002 120.400 -0.001 0.000 2.708 158 D HA -0.199 4.455 4.640 0.023 0.000 0.236 158 D C -0.255 176.072 176.300 0.044 0.000 1.146 158 D CA 1.131 55.145 54.000 0.023 0.000 0.662 158 D CB -0.467 40.344 40.800 0.018 0.000 1.059 158 D HN 0.748 nan 8.370 nan 0.000 0.428 159 K N -2.185 118.253 120.400 0.063 0.000 3.193 159 K HA -0.267 4.066 4.320 0.023 0.000 0.294 159 K C 0.091 176.747 176.600 0.094 0.000 1.185 159 K CA 1.212 57.597 56.287 0.165 0.000 0.866 159 K CB -0.810 31.822 32.500 0.220 0.000 1.227 159 K HN 0.365 nan 8.250 nan 0.000 0.467 160 K N 0.792 121.191 120.400 -0.003 0.000 2.292 160 K HA 0.452 4.786 4.320 0.023 0.000 0.257 160 K C -0.099 176.457 176.600 -0.073 0.000 0.940 160 K CA -0.574 55.706 56.287 -0.011 0.000 0.811 160 K CB 1.361 33.868 32.500 0.012 0.000 1.120 160 K HN 0.044 nan 8.250 nan 0.000 0.428 161 I N 3.680 124.209 120.570 -0.068 0.000 2.301 161 I HA 0.133 4.317 4.170 0.023 0.000 0.292 161 I C -0.185 175.941 176.117 0.015 0.000 1.046 161 I CA -0.627 60.636 61.300 -0.063 0.000 1.282 161 I CB 0.493 38.454 38.000 -0.065 0.000 1.409 161 I HN 0.432 nan 8.210 nan 0.000 0.484 162 N N 5.539 124.241 118.700 0.002 0.000 2.473 162 N HA 0.565 5.319 4.740 0.023 0.000 0.291 162 N C -0.490 174.993 175.510 -0.044 0.000 1.083 162 N CA -0.403 52.645 53.050 -0.005 0.000 0.951 162 N CB 2.323 40.794 38.487 -0.026 0.000 1.164 162 N HN 0.613 nan 8.380 nan 0.000 0.480 163 A N 1.484 124.251 122.820 -0.088 0.000 2.304 163 A HA 0.542 4.876 4.320 0.023 0.000 0.323 163 A C -0.380 177.047 177.584 -0.262 0.000 1.195 163 A CA -0.633 51.218 52.037 -0.310 0.000 0.826 163 A CB 0.735 19.588 19.000 -0.245 0.000 1.184 163 A HN 0.406 nan 8.150 nan 0.000 0.496 164 V N 3.939 123.637 119.914 -0.360 0.000 2.326 164 V HA 0.269 4.403 4.120 0.023 0.000 0.281 164 V C -0.265 175.615 176.094 -0.357 0.000 1.015 164 V CA -0.467 61.666 62.300 -0.277 0.000 0.823 164 V CB 1.126 32.818 31.823 -0.219 0.000 1.009 164 V HN 0.624 nan 8.190 nan 0.000 0.436 165 V N 4.507 124.183 119.914 -0.397 0.000 2.406 165 V HA 0.368 4.502 4.120 0.023 0.000 0.272 165 V C 0.142 175.908 176.094 -0.546 0.000 1.043 165 V CA -0.430 61.526 62.300 -0.574 0.000 0.915 165 V CB 1.543 32.816 31.823 -0.917 0.000 0.988 165 V HN 0.920 nan 8.190 nan 0.000 0.466 166 N N 5.992 124.415 118.700 -0.462 0.000 2.479 166 N HA 0.591 5.345 4.740 0.023 0.000 0.261 166 N C -0.873 174.438 175.510 -0.332 0.000 0.979 166 N CA -0.336 52.508 53.050 -0.343 0.000 0.930 166 N CB 0.969 39.313 38.487 -0.237 0.000 1.172 166 N HN 0.641 nan 8.380 nan 0.000 0.499 167 M N 2.082 121.507 119.600 -0.292 0.000 2.602 167 M HA 0.385 4.879 4.480 0.023 0.000 0.312 167 M C 1.217 177.473 176.300 -0.073 0.000 1.181 167 M CA -0.826 54.367 55.300 -0.177 0.000 0.910 167 M CB 2.743 35.246 32.600 -0.161 0.000 1.723 167 M HN 0.512 nan 8.290 nan 0.000 0.459 168 R N -0.146 120.347 120.500 -0.012 0.000 2.223 168 R HA 0.285 4.639 4.340 0.023 0.000 0.198 168 R C 0.346 176.673 176.300 0.045 0.000 0.984 168 R CA 0.196 56.297 56.100 0.001 0.000 1.018 168 R CB 0.347 30.640 30.300 -0.012 0.000 0.945 168 R HN 0.492 nan 8.270 nan 0.000 0.479 169 S N -0.254 115.506 115.700 0.099 0.000 2.562 169 S HA 0.321 4.805 4.470 0.023 0.000 0.274 169 S C -1.988 172.736 174.600 0.207 0.000 1.160 169 S CA -0.844 57.469 58.200 0.189 0.000 0.933 169 S CB 1.302 64.626 63.200 0.208 0.000 1.100 169 S HN 0.429 nan 8.310 nan 0.000 0.468 170 N N 3.054 121.844 118.700 0.150 0.000 2.542 170 N HA 0.167 4.921 4.740 0.023 0.000 0.288 170 N C -2.033 173.355 175.510 -0.203 0.000 1.115 170 N CA -0.408 52.728 53.050 0.143 0.000 0.924 170 N CB 1.358 40.069 38.487 0.372 0.000 1.526 170 N HN 0.731 nan 8.380 nan 0.000 0.515 171 D N 2.945 123.240 120.400 -0.175 0.000 2.417 171 D HA 0.027 4.681 4.640 0.023 0.000 0.250 171 D C 1.258 177.552 176.300 -0.009 0.000 1.166 171 D CA -0.138 53.725 54.000 -0.228 0.000 0.881 171 D CB 1.467 42.380 40.800 0.188 0.000 1.164 171 D HN 0.178 nan 8.370 nan 0.000 0.467 172 V N 3.613 123.486 119.914 -0.068 0.000 2.469 172 V HA -0.209 3.925 4.120 0.023 0.000 0.251 172 V C 1.946 178.049 176.094 0.014 0.000 1.064 172 V CA 1.495 63.785 62.300 -0.017 0.000 1.066 172 V CB -0.194 31.610 31.823 -0.032 0.000 0.667 172 V HN 0.617 nan 8.190 nan 0.000 0.461 173 V N -1.607 118.248 119.914 -0.100 0.000 2.391 173 V HA -0.003 4.130 4.120 0.023 0.000 0.237 173 V C 1.990 177.978 176.094 -0.178 0.000 1.046 173 V CA 1.535 63.662 62.300 -0.289 0.000 1.053 173 V CB -0.526 30.763 31.823 -0.889 0.000 0.704 173 V HN 0.393 nan 8.190 nan 0.000 0.475 174 F N 1.480 121.448 119.950 0.029 0.000 2.179 174 F HA 0.240 4.781 4.527 0.025 0.000 0.292 174 F C 2.413 178.306 175.800 0.155 0.000 1.089 174 F CA 0.760 58.801 58.000 0.069 0.000 1.295 174 F CB -1.638 37.379 39.000 0.029 0.000 1.041 174 F HN 0.159 nan 8.300 nan 0.000 0.487 175 G N 0.175 109.189 108.800 0.356 0.000 2.587 175 G HA2 -0.359 3.615 3.960 0.023 0.000 0.217 175 G HA3 -0.359 3.615 3.960 0.023 0.000 0.217 175 G C 1.728 176.861 174.900 0.389 0.000 1.240 175 G CA 1.091 46.403 45.100 0.353 0.000 0.794 175 G HN 0.306 nan 8.290 nan 0.000 0.580 176 F N 1.781 121.869 119.950 0.229 0.000 2.120 176 F HA -0.103 4.441 4.527 0.027 0.000 0.300 176 F C 2.719 178.620 175.800 0.169 0.000 1.095 176 F CA 2.221 60.320 58.000 0.164 0.000 1.249 176 F CB -0.254 38.731 39.000 -0.024 0.000 0.995 176 F HN 0.104 nan 8.300 nan 0.000 0.480 177 R N 0.358 120.948 120.500 0.150 0.000 2.080 177 R HA -0.200 4.154 4.340 0.023 0.000 0.236 177 R C 2.003 178.414 176.300 0.185 0.000 1.137 177 R CA 2.021 58.202 56.100 0.135 0.000 0.943 177 R CB -0.516 29.945 30.300 0.268 0.000 0.846 177 R HN 0.305 nan 8.270 nan 0.000 0.431 178 N N 0.970 119.842 118.700 0.286 0.000 2.106 178 N HA -0.137 4.617 4.740 0.023 0.000 0.188 178 N C 1.294 177.049 175.510 0.409 0.000 1.029 178 N CA 1.512 54.777 53.050 0.358 0.000 0.848 178 N CB -0.525 38.217 38.487 0.424 0.000 1.007 178 N HN 0.281 nan 8.380 nan 0.000 0.423 179 D N -0.292 120.367 120.400 0.431 0.000 2.144 179 D HA -0.135 4.519 4.640 0.023 0.000 0.200 179 D C 1.807 178.436 176.300 0.550 0.000 0.978 179 D CA 0.575 54.940 54.000 0.608 0.000 0.833 179 D CB -0.365 40.864 40.800 0.714 0.000 0.961 179 D HN 0.335 nan 8.370 nan 0.000 0.470 180 Y N 1.612 121.913 120.300 0.002 0.000 2.200 180 Y HA -0.143 4.422 4.550 0.024 0.000 0.290 180 Y C 2.255 178.204 175.900 0.081 0.000 1.137 180 Y CA 1.685 59.656 58.100 -0.216 0.000 1.163 180 Y CB -0.314 37.590 38.460 -0.926 0.000 0.988 180 Y HN -0.056 nan 8.280 nan 0.000 0.518 181 A N 1.402 124.318 122.820 0.161 0.000 1.908 181 A HA -0.267 4.067 4.320 0.023 0.000 0.218 181 A C 2.319 180.053 177.584 0.249 0.000 1.181 181 A CA 1.717 53.863 52.037 0.182 0.000 0.627 181 A CB -1.826 17.333 19.000 0.264 0.000 0.818 181 A HN 0.884 nan 8.150 nan 0.000 0.445 182 W N 0.438 121.864 121.300 0.210 0.000 2.333 182 W HA -0.214 4.460 4.660 0.022 0.000 0.316 182 W C 1.956 178.633 176.519 0.264 0.000 1.215 182 W CA 1.935 59.463 57.345 0.305 0.000 1.278 182 W CB -0.255 29.488 29.460 0.472 0.000 1.154 182 W HN 0.382 nan 8.180 nan 0.000 0.486 183 Q N 0.726 120.563 119.800 0.063 0.000 2.167 183 Q HA -0.203 4.151 4.340 0.023 0.000 0.202 183 Q C 1.878 177.782 176.000 -0.160 0.000 0.970 183 Q CA 1.652 57.387 55.803 -0.113 0.000 0.855 183 Q CB -0.655 28.160 28.738 0.127 0.000 0.911 183 Q HN 0.212 nan 8.270 nan 0.000 0.438 184 K N 0.442 120.689 120.400 -0.254 0.000 2.057 184 K HA -0.163 4.170 4.320 0.023 0.000 0.206 184 K C 1.916 178.476 176.600 -0.068 0.000 1.050 184 K CA 1.000 57.144 56.287 -0.238 0.000 0.935 184 K CB -0.671 31.576 32.500 -0.422 0.000 0.715 184 K HN 0.185 nan 8.250 nan 0.000 0.439 185 Y N 0.238 120.457 120.300 -0.135 0.000 2.097 185 Y HA -0.221 4.342 4.550 0.023 0.000 0.282 185 Y C 1.771 177.580 175.900 -0.152 0.000 1.152 185 Y CA 2.072 60.121 58.100 -0.085 0.000 1.136 185 Y CB -0.325 38.135 38.460 0.000 0.000 0.975 185 Y HN -0.103 nan 8.280 nan 0.000 0.498 186 V N 0.170 119.949 119.914 -0.226 0.000 2.427 186 V HA -0.266 3.868 4.120 0.023 0.000 0.248 186 V C 2.313 178.314 176.094 -0.154 0.000 1.051 186 V CA 1.637 63.766 62.300 -0.285 0.000 1.048 186 V CB -0.913 30.633 31.823 -0.460 0.000 0.666 186 V HN 0.490 nan 8.190 nan 0.000 0.456 187 L N 0.504 121.676 121.223 -0.086 0.000 2.017 187 L HA -0.146 4.208 4.340 0.023 0.000 0.208 187 L C 2.083 178.914 176.870 -0.065 0.000 1.073 187 L CA 2.065 56.897 54.840 -0.013 0.000 0.745 187 L CB -0.942 41.154 42.059 0.061 0.000 0.894 187 L HN 0.269 nan 8.230 nan 0.000 0.432 188 D N -0.327 120.017 120.400 -0.093 0.000 2.144 188 D HA -0.223 4.431 4.640 0.023 0.000 0.199 188 D C 2.145 178.369 176.300 -0.126 0.000 0.984 188 D CA 1.306 55.250 54.000 -0.093 0.000 0.834 188 D CB -0.040 40.701 40.800 -0.098 0.000 0.955 188 D HN 0.388 nan 8.370 nan 0.000 0.465 189 K N 0.096 120.367 120.400 -0.215 0.000 2.057 189 K HA -0.117 4.217 4.320 0.023 0.000 0.206 189 K C 2.100 178.702 176.600 0.002 0.000 1.050 189 K CA 0.484 56.670 56.287 -0.168 0.000 0.935 189 K CB -0.137 32.191 32.500 -0.286 0.000 0.715 189 K HN -0.009 nan 8.250 nan 0.000 0.439 190 L N 0.796 122.024 121.223 0.010 0.000 2.046 190 L HA -0.143 4.211 4.340 0.023 0.000 0.208 190 L C 1.938 178.786 176.870 -0.037 0.000 1.077 190 L CA 1.332 56.147 54.840 -0.041 0.000 0.747 190 L CB -0.271 41.604 42.059 -0.306 0.000 0.896 190 L HN -0.028 nan 8.230 nan 0.000 0.432 191 V N -1.008 118.892 119.914 -0.023 0.000 2.332 191 V HA -0.295 3.839 4.120 0.023 0.000 0.248 191 V C 2.557 178.680 176.094 0.048 0.000 1.055 191 V CA 1.930 64.255 62.300 0.042 0.000 1.038 191 V CB -0.837 31.011 31.823 0.041 0.000 0.651 191 V HN 0.502 nan 8.190 nan 0.000 0.450 192 S N -0.109 115.598 115.700 0.012 0.000 2.348 192 S HA -0.223 4.261 4.470 0.023 0.000 0.221 192 S C 1.776 176.382 174.600 0.011 0.000 1.033 192 S CA 1.694 59.895 58.200 0.002 0.000 1.010 192 S CB -0.457 62.730 63.200 -0.022 0.000 0.891 192 S HN 0.609 nan 8.310 nan 0.000 0.442 193 D N 1.359 121.776 120.400 0.029 0.000 2.117 193 D HA -0.021 4.633 4.640 0.023 0.000 0.197 193 D C 1.897 178.212 176.300 0.026 0.000 0.987 193 D CA 0.738 54.763 54.000 0.041 0.000 0.829 193 D CB -0.364 40.498 40.800 0.103 0.000 0.961 193 D HN 0.277 nan 8.370 nan 0.000 0.460 194 L N 0.546 121.793 121.223 0.039 0.000 2.093 194 L HA -0.130 4.224 4.340 0.023 0.000 0.208 194 L C 2.045 178.916 176.870 0.001 0.000 1.085 194 L CA 0.744 55.621 54.840 0.062 0.000 0.755 194 L CB -0.263 41.913 42.059 0.196 0.000 0.904 194 L HN -0.016 nan 8.230 nan 0.000 0.435 195 N N 0.244 118.939 118.700 -0.009 0.000 2.188 195 N HA -0.123 4.631 4.740 0.023 0.000 0.184 195 N C 1.779 177.252 175.510 -0.061 0.000 1.018 195 N CA 1.438 54.443 53.050 -0.076 0.000 0.858 195 N CB -0.183 38.277 38.487 -0.044 0.000 0.989 195 N HN 0.280 nan 8.380 nan 0.000 0.426 196 A N 0.120 122.921 122.820 -0.031 0.000 2.066 196 A HA 0.105 4.438 4.320 0.023 0.000 0.218 196 A C 2.226 179.792 177.584 -0.029 0.000 1.157 196 A CA 1.453 53.474 52.037 -0.027 0.000 0.670 196 A CB -0.752 18.239 19.000 -0.015 0.000 0.804 196 A HN 0.336 nan 8.150 nan 0.000 0.453 197 G N -1.499 107.283 108.800 -0.029 0.000 2.448 197 G HA2 0.090 4.064 3.960 0.023 0.000 0.218 197 G HA3 0.090 4.064 3.960 0.023 0.000 0.218 197 G C 0.235 175.110 174.900 -0.042 0.000 1.135 197 G CA 0.961 46.045 45.100 -0.027 0.000 0.784 197 G HN 0.452 nan 8.290 nan 0.000 0.543 198 D N -1.205 119.154 120.400 -0.067 0.000 2.548 198 D HA 0.090 4.744 4.640 0.023 0.000 0.214 198 D C 1.129 177.363 176.300 -0.111 0.000 1.345 198 D CA 0.084 54.036 54.000 -0.082 0.000 0.945 198 D CB 1.046 41.793 40.800 -0.090 0.000 1.499 198 D HN 0.048 nan 8.370 nan 0.000 0.579 199 S N 1.100 116.750 115.700 -0.084 0.000 2.481 199 S HA -0.137 4.347 4.470 0.023 0.000 0.231 199 S C 1.673 176.213 174.600 -0.099 0.000 0.996 199 S CA 1.449 59.599 58.200 -0.083 0.000 0.942 199 S CB -0.362 62.805 63.200 -0.055 0.000 0.768 199 S HN 0.542 nan 8.310 nan 0.000 0.520 200 T N -0.780 113.711 114.554 -0.105 0.000 3.113 200 T HA 0.210 4.574 4.350 0.023 0.000 0.256 200 T C 1.646 176.246 174.700 -0.168 0.000 1.131 200 T CA -0.062 61.975 62.100 -0.105 0.000 1.074 200 T CB -0.218 68.606 68.868 -0.074 0.000 0.944 200 T HN 0.370 nan 8.240 nan 0.000 0.516 201 R N 0.522 120.853 120.500 -0.282 0.000 2.062 201 R HA 0.029 4.383 4.340 0.023 0.000 0.231 201 R C 0.718 176.703 176.300 -0.524 0.000 1.136 201 R CA 1.000 56.753 56.100 -0.578 0.000 0.948 201 R CB -0.195 29.542 30.300 -0.939 0.000 0.845 201 R HN 0.246 nan 8.270 nan 0.000 0.430 202 Q N -0.985 118.610 119.800 -0.343 0.000 2.475 202 Q HA -0.201 4.152 4.340 0.023 0.000 0.280 202 Q C -1.237 174.749 176.000 -0.024 0.000 1.234 202 Q CA 0.933 56.651 55.803 -0.142 0.000 0.873 202 Q CB -2.106 26.589 28.738 -0.072 0.000 1.256 202 Q HN 0.305 nan 8.270 nan 0.000 0.475 203 Y N 0.257 120.553 120.300 -0.006 0.000 2.357 203 Y HA 0.385 4.949 4.550 0.024 0.000 0.340 203 Y C 1.242 177.141 175.900 -0.001 0.000 1.260 203 Y CA -0.123 57.974 58.100 -0.005 0.000 1.425 203 Y CB 0.619 39.072 38.460 -0.011 0.000 1.326 203 Y HN -0.043 nan 8.280 nan 0.000 0.580 204 K N 0.312 120.824 120.400 0.187 0.000 2.477 204 K HA 0.742 5.076 4.320 0.023 0.000 0.255 204 K C -1.085 175.557 176.600 0.070 0.000 0.952 204 K CA -1.099 55.249 56.287 0.100 0.000 0.826 204 K CB 2.108 34.655 32.500 0.078 0.000 1.331 204 K HN 0.721 nan 8.250 nan 0.000 0.437 205 A N 1.365 124.218 122.820 0.056 0.000 2.524 205 A HA 0.398 4.732 4.320 0.023 0.000 0.250 205 A C 0.448 178.062 177.584 0.049 0.000 1.078 205 A CA 0.619 52.684 52.037 0.048 0.000 0.761 205 A CB 0.040 19.068 19.000 0.046 0.000 1.012 205 A HN 0.829 nan 8.150 nan 0.000 0.500 206 G N 0.965 109.791 108.800 0.044 0.000 3.227 206 G HA2 0.479 4.453 3.960 0.023 0.000 0.171 206 G HA3 0.479 4.453 3.960 0.023 0.000 0.171 206 G C 0.110 175.044 174.900 0.057 0.000 1.463 206 G CA -0.030 45.095 45.100 0.042 0.000 1.016 206 G HN 0.750 nan 8.290 nan 0.000 0.594 207 S N -0.342 115.388 115.700 0.050 0.000 2.585 207 S HA 0.503 4.987 4.470 0.023 0.000 0.277 207 S C -0.270 174.373 174.600 0.072 0.000 1.241 207 S CA -0.225 58.015 58.200 0.067 0.000 1.041 207 S CB 1.192 64.421 63.200 0.050 0.000 0.987 207 S HN 0.311 nan 8.310 nan 0.000 0.512 208 I N 3.204 123.851 120.570 0.127 0.000 2.328 208 I HA 0.325 4.509 4.170 0.023 0.000 0.287 208 I C -0.814 175.399 176.117 0.160 0.000 1.012 208 I CA -0.355 61.038 61.300 0.155 0.000 1.195 208 I CB 0.631 38.797 38.000 0.277 0.000 1.350 208 I HN 0.429 nan 8.210 nan 0.000 0.464 209 I N 6.046 126.650 120.570 0.057 0.000 2.342 209 I HA 0.173 4.357 4.170 0.023 0.000 0.291 209 I C -0.370 175.730 176.117 -0.029 0.000 1.010 209 I CA -0.104 61.198 61.300 0.004 0.000 1.308 209 I CB 0.901 38.874 38.000 -0.045 0.000 1.400 209 I HN 0.548 nan 8.210 nan 0.000 0.488 210 W N 7.082 128.136 121.300 -0.409 0.000 2.329 210 W HA 0.356 5.028 4.660 0.019 0.000 0.312 210 W C -0.866 175.402 176.519 -0.419 0.000 1.054 210 W CA -0.557 56.488 57.345 -0.499 0.000 1.245 210 W CB 1.446 30.317 29.460 -0.982 0.000 1.255 210 W HN 0.476 nan 8.180 nan 0.000 0.436 211 N N 4.526 123.035 118.700 -0.319 0.000 2.443 211 N HA 0.387 5.140 4.740 0.023 0.000 0.269 211 N C -1.142 174.276 175.510 -0.154 0.000 0.985 211 N CA -0.332 52.617 53.050 -0.169 0.000 0.921 211 N CB 2.384 40.773 38.487 -0.164 0.000 1.195 211 N HN 0.006 nan 8.380 nan 0.000 0.492 212 V N 0.592 120.507 119.914 0.000 0.000 2.588 212 V HA 0.462 4.596 4.120 0.023 0.000 0.304 212 V C 1.442 177.563 176.094 0.044 0.000 1.042 212 V CA -0.748 61.577 62.300 0.041 0.000 0.877 212 V CB 1.735 33.671 31.823 0.189 0.000 0.996 212 V HN 0.758 nan 8.190 nan 0.000 0.425 213 G N 2.493 111.306 108.800 0.021 0.000 2.453 213 G HA2 -0.109 3.865 3.960 0.023 0.000 0.215 213 G HA3 -0.109 3.865 3.960 0.023 0.000 0.215 213 G C 0.736 175.661 174.900 0.042 0.000 1.201 213 G CA 1.169 46.277 45.100 0.015 0.000 0.784 213 G HN 0.737 nan 8.290 nan 0.000 0.545 214 S N -0.301 115.449 115.700 0.082 0.000 2.669 214 S HA 0.521 5.005 4.470 0.023 0.000 0.315 214 S C -1.066 173.657 174.600 0.206 0.000 1.106 214 S CA -0.805 57.474 58.200 0.132 0.000 1.107 214 S CB 0.984 64.260 63.200 0.127 0.000 0.990 214 S HN 0.238 nan 8.310 nan 0.000 0.471 215 L N 7.167 128.473 121.223 0.138 0.000 2.255 215 L HA 0.624 4.977 4.340 0.023 0.000 0.289 215 L C -0.504 176.391 176.870 0.042 0.000 1.046 215 L CA 0.177 55.062 54.840 0.074 0.000 0.816 215 L CB 0.178 42.303 42.059 0.110 0.000 1.197 215 L HN 0.882 nan 8.230 nan 0.000 0.427 216 H N 2.756 121.832 119.070 0.009 0.000 2.821 216 H HA 0.826 5.396 4.556 0.023 0.000 0.373 216 H C -1.379 173.920 175.328 -0.049 0.000 1.165 216 H CA -1.329 54.686 56.048 -0.055 0.000 1.154 216 H CB 1.233 30.899 29.762 -0.160 0.000 1.765 216 H HN 0.222 nan 8.280 nan 0.000 0.549 217 V N 2.349 122.335 119.914 0.120 0.000 2.495 217 V HA 0.205 4.339 4.120 0.023 0.000 0.298 217 V C -0.687 175.530 176.094 0.204 0.000 1.031 217 V CA -0.829 61.576 62.300 0.176 0.000 0.871 217 V CB 0.508 32.480 31.823 0.247 0.000 0.988 217 V HN 0.673 nan 8.190 nan 0.000 0.432 218 Y N 2.039 122.462 120.300 0.205 0.000 2.314 218 Y HA 0.132 4.697 4.550 0.025 0.000 0.334 218 Y C 2.008 177.600 175.900 -0.512 0.000 1.266 218 Y CA 0.691 58.768 58.100 -0.038 0.000 1.391 218 Y CB 1.134 39.583 38.460 -0.018 0.000 1.306 218 Y HN 0.781 nan 8.280 nan 0.000 0.558 219 S N 1.255 116.544 115.700 -0.685 0.000 2.419 219 S HA -0.231 4.253 4.470 0.023 0.000 0.233 219 S C 1.669 175.749 174.600 -0.867 0.000 1.016 219 S CA 1.263 58.513 58.200 -1.584 0.000 0.974 219 S CB -0.496 62.160 63.200 -0.908 0.000 0.786 219 S HN 0.801 nan 8.310 nan 0.000 0.492 220 R N 0.216 120.425 120.500 -0.484 0.000 2.280 220 R HA 0.062 4.415 4.340 0.023 0.000 0.207 220 R C 1.119 177.223 176.300 -0.328 0.000 1.043 220 R CA 1.300 57.180 56.100 -0.366 0.000 1.006 220 R CB -0.597 29.468 30.300 -0.393 0.000 0.885 220 R HN 0.478 nan 8.270 nan 0.000 0.467 221 H N -0.990 118.007 119.070 -0.123 0.000 2.672 221 H HA 0.148 4.718 4.556 0.023 0.000 0.277 221 H C 0.721 175.931 175.328 -0.197 0.000 1.074 221 H CA -0.554 55.375 56.048 -0.199 0.000 1.173 221 H CB 0.248 29.899 29.762 -0.185 0.000 1.558 221 H HN 0.104 nan 8.280 nan 0.000 0.539 222 F N 1.360 121.266 119.950 -0.073 0.000 2.202 222 F HA -0.221 4.321 4.527 0.026 0.000 0.301 222 F C 2.304 177.994 175.800 -0.184 0.000 1.082 222 F CA 0.661 58.602 58.000 -0.100 0.000 1.313 222 F CB -1.090 37.901 39.000 -0.014 0.000 1.024 222 F HN 0.319 nan 8.300 nan 0.000 0.495 223 Y N -1.090 119.162 120.300 -0.080 0.000 2.333 223 Y HA -0.099 4.466 4.550 0.025 0.000 0.290 223 Y C 1.980 177.648 175.900 -0.388 0.000 1.144 223 Y CA 0.962 58.765 58.100 -0.496 0.000 1.228 223 Y CB -1.366 36.429 38.460 -1.108 0.000 0.985 223 Y HN 0.035 nan 8.280 nan 0.000 0.542 224 L N -0.121 120.531 121.223 -0.952 0.000 2.056 224 L HA -0.145 4.208 4.340 0.023 0.000 0.207 224 L C 2.504 179.104 176.870 -0.450 0.000 1.078 224 L CA 0.983 55.453 54.840 -0.617 0.000 0.749 224 L CB -0.544 41.136 42.059 -0.632 0.000 0.901 224 L HN 0.199 nan 8.230 nan 0.000 0.433 225 V N -0.207 119.345 119.914 -0.603 0.000 2.295 225 V HA -0.325 3.809 4.120 0.023 0.000 0.246 225 V C 2.143 178.221 176.094 -0.026 0.000 1.049 225 V CA 2.159 64.098 62.300 -0.601 0.000 1.024 225 V CB -0.592 30.962 31.823 -0.449 0.000 0.648 225 V HN 0.468 nan 8.190 nan 0.000 0.447 226 D N -0.677 119.746 120.400 0.038 0.000 2.116 226 D HA -0.273 4.381 4.640 0.023 0.000 0.193 226 D C 2.197 178.699 176.300 0.337 0.000 0.998 226 D CA 1.799 55.931 54.000 0.221 0.000 0.836 226 D CB -0.256 40.710 40.800 0.276 0.000 0.951 226 D HN 0.589 nan 8.370 nan 0.000 0.449 227 H N -1.549 117.683 119.070 0.270 0.000 2.353 227 H HA -0.150 4.421 4.556 0.024 0.000 0.300 227 H C 1.934 177.404 175.328 0.236 0.000 1.090 227 H CA 1.629 57.857 56.048 0.300 0.000 1.327 227 H CB -0.448 29.509 29.762 0.325 0.000 1.383 227 H HN 0.417 nan 8.280 nan 0.000 0.508 228 W N 1.249 122.595 121.300 0.076 0.000 2.363 228 W HA -0.190 4.479 4.660 0.016 0.000 0.296 228 W C 2.586 179.170 176.519 0.110 0.000 1.212 228 W CA 1.351 58.762 57.345 0.110 0.000 1.260 228 W CB -0.879 28.771 29.460 0.317 0.000 1.131 228 W HN 0.335 nan 8.180 nan 0.000 0.530 229 W N 1.641 122.904 121.300 -0.061 0.000 2.342 229 W HA -0.243 4.425 4.660 0.014 0.000 0.297 229 W C 1.682 178.005 176.519 -0.328 0.000 1.213 229 W CA 1.963 59.175 57.345 -0.221 0.000 1.251 229 W CB -0.116 29.341 29.460 -0.004 0.000 1.136 229 W HN -0.052 nan 8.180 nan 0.000 0.526 230 K N -1.165 119.107 120.400 -0.214 0.000 2.166 230 K HA -0.053 4.281 4.320 0.023 0.000 0.201 230 K C 1.942 178.317 176.600 -0.374 0.000 1.052 230 K CA 1.820 57.937 56.287 -0.283 0.000 0.969 230 K CB -0.318 32.120 32.500 -0.104 0.000 0.761 230 K HN 0.136 nan 8.250 nan 0.000 0.459 231 T N -3.902 110.384 114.554 -0.447 0.000 2.969 231 T HA 0.217 4.581 4.350 0.023 0.000 0.250 231 T C 1.422 175.903 174.700 -0.365 0.000 1.021 231 T CA 0.600 62.467 62.100 -0.387 0.000 1.003 231 T CB 0.821 69.425 68.868 -0.440 0.000 1.040 231 T HN 0.291 nan 8.240 nan 0.000 0.492 232 G N 1.318 109.791 108.800 -0.545 0.000 2.176 232 G HA2 -0.218 3.756 3.960 0.023 0.000 0.253 232 G HA3 -0.218 3.756 3.960 0.023 0.000 0.253 232 G C -0.259 174.641 174.900 -0.000 0.000 0.979 232 G CA 0.118 44.907 45.100 -0.519 0.000 0.641 232 G HN 0.670 nan 8.290 nan 0.000 0.530 233 E N 0.608 120.869 120.200 0.102 0.000 2.259 233 E HA 0.454 4.818 4.350 0.023 0.000 0.281 233 E C 1.508 178.482 176.600 0.624 0.000 1.027 233 E CA 0.233 56.846 56.400 0.354 0.000 0.838 233 E CB 0.747 30.662 29.700 0.358 0.000 1.066 233 E HN 0.324 nan 8.360 nan 0.000 0.401 234 T N -0.374 114.545 114.554 0.608 0.000 3.129 234 T HA -0.001 4.363 4.350 0.023 0.000 0.251 234 T C 0.127 175.166 174.700 0.565 0.000 1.117 234 T CA 0.213 62.701 62.100 0.646 0.000 1.034 234 T CB -0.081 69.129 68.868 0.569 0.000 0.968 234 T HN 0.442 nan 8.240 nan 0.000 0.526 235 H N -0.005 119.274 119.070 0.347 0.000 2.954 235 H HA 0.622 5.191 4.556 0.022 0.000 0.361 235 H C -1.623 173.820 175.328 0.192 0.000 1.122 235 H CA -1.625 54.553 56.048 0.217 0.000 1.217 235 H CB 1.197 31.024 29.762 0.109 0.000 1.776 235 H HN 0.234 nan 8.280 nan 0.000 0.533 236 I N 0.961 121.163 120.570 -0.612 0.000 2.994 236 I HA 0.469 4.653 4.170 0.023 0.000 0.306 236 I C -0.390 175.428 176.117 -0.498 0.000 1.195 236 I CA -0.980 60.006 61.300 -0.523 0.000 1.001 236 I CB 2.251 40.031 38.000 -0.367 0.000 1.244 236 I HN 0.506 nan 8.210 nan 0.000 0.437 237 S N 1.489 117.055 115.700 -0.223 0.000 2.564 237 S HA 0.177 4.661 4.470 0.023 0.000 0.278 237 S C 0.868 175.456 174.600 -0.021 0.000 1.333 237 S CA -0.712 57.468 58.200 -0.034 0.000 1.048 237 S CB 1.041 64.249 63.200 0.013 0.000 0.900 237 S HN 0.749 nan 8.310 nan 0.000 0.505 238 K N 1.791 122.153 120.400 -0.063 0.000 2.360 238 K HA -0.102 4.232 4.320 0.023 0.000 0.201 238 K C 1.370 177.891 176.600 -0.132 0.000 1.046 238 K CA 1.161 57.267 56.287 -0.302 0.000 0.945 238 K CB -0.002 32.271 32.500 -0.379 0.000 0.750 238 K HN 0.482 nan 8.250 nan 0.000 0.464 239 K N 0.164 120.532 120.400 -0.054 0.000 2.044 239 K HA -0.053 4.281 4.320 0.023 0.000 0.204 239 K C 1.351 177.943 176.600 -0.014 0.000 1.049 239 K CA 1.585 57.855 56.287 -0.028 0.000 0.945 239 K CB 0.076 32.569 32.500 -0.013 0.000 0.724 239 K HN 0.082 nan 8.250 nan 0.000 0.440 240 D N -0.533 119.862 120.400 -0.007 0.000 2.348 240 D HA -0.083 4.571 4.640 0.023 0.000 0.216 240 D C 0.226 176.521 176.300 -0.008 0.000 0.970 240 D CA 0.509 54.502 54.000 -0.012 0.000 0.889 240 D CB -0.017 40.771 40.800 -0.020 0.000 0.912 240 D HN 0.112 nan 8.370 nan 0.000 0.524 241 Y N 0.000 120.231 120.300 -0.115 0.000 2.660 241 Y HA 0.000 4.564 4.550 0.023 0.000 0.201 241 Y CA 0.000 58.047 58.100 -0.089 0.000 1.940 241 Y CB 0.000 38.405 38.460 -0.092 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758