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 3atj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQLTPTFYDN ScPNVSNIVR DTIVNELRSD PRIAASILRL HFHDcFVNGc DATA SEQUENCE DASILLDNTT SFRTEKDAFG NANSARGFPV IDRMKAAVES AcPRTVScAD DATA SEQUENCE LLTIAAQQSV TLAGGPSWRV PLGRRDSLQA FLDLANANLP APFFTLPQLK DATA SEQUENCE DSFRNVGLNR SSDLVALSGG HTFGKNQcRF IMDRLYNFSN TGLPDPTLNT DATA SEQUENCE TYLQTLRGLc PLNGNLSALV DMDLRTPTIF DNKYYVNLEE QKGLIQSDQE DATA SEQUENCE LFSSPNATDT IPLVRSFANS TQTFFNAFVE AMDRMGNITP LTGTQGQIRL DATA SEQUENCE NcRVVNSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.287 176.300 -0.022 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.600 32.600 0.000 0.000 1.302 1 Q N 3.436 123.230 119.800 -0.012 0.000 2.261 1 Q HA 0.549 4.929 4.340 0.067 0.000 0.252 1 Q C -1.004 174.978 176.000 -0.030 0.000 0.915 1 Q CA -0.454 55.339 55.803 -0.017 0.000 0.915 1 Q CB 1.272 30.008 28.738 -0.003 0.000 1.204 1 Q HN 0.672 nan 8.270 nan 0.000 0.421 2 L N 1.888 123.082 121.223 -0.049 0.000 2.456 2 L HA 0.223 4.603 4.340 0.067 0.000 0.272 2 L C 0.462 177.316 176.870 -0.026 0.000 1.189 2 L CA 0.250 55.044 54.840 -0.078 0.000 0.846 2 L CB 0.713 42.730 42.059 -0.071 0.000 1.111 2 L HN 0.562 nan 8.230 nan 0.000 0.475 3 T N 2.358 116.903 114.554 -0.015 0.000 2.952 3 T HA 0.406 4.796 4.350 0.067 0.000 0.305 3 T C -2.121 172.604 174.700 0.042 0.000 1.064 3 T CA -1.569 60.551 62.100 0.032 0.000 1.008 3 T CB 2.019 70.925 68.868 0.065 0.000 1.078 3 T HN 0.364 nan 8.240 nan 0.000 0.459 4 P HA 0.028 nan 4.420 nan 0.000 0.234 4 P C 1.070 178.403 177.300 0.055 0.000 1.167 4 P CA 0.798 63.926 63.100 0.046 0.000 0.763 4 P CB -0.216 31.511 31.700 0.045 0.000 0.835 5 T N -6.109 108.476 114.554 0.051 0.000 3.086 5 T HA 0.084 4.474 4.350 0.067 0.000 0.250 5 T C 1.387 176.091 174.700 0.007 0.000 1.074 5 T CA -0.415 61.705 62.100 0.032 0.000 0.988 5 T CB -1.139 67.737 68.868 0.012 0.000 0.988 5 T HN -0.186 nan 8.240 nan 0.000 0.530 6 F N 2.175 122.019 119.950 -0.177 0.000 2.147 6 F HA -0.154 4.415 4.527 0.070 0.000 0.301 6 F C 1.049 176.601 175.800 -0.413 0.000 1.084 6 F CA 1.376 59.163 58.000 -0.354 0.000 1.268 6 F CB -0.213 38.446 39.000 -0.568 0.000 1.009 6 F HN 0.259 nan 8.300 nan 0.000 0.486 7 Y N -0.903 119.433 120.300 0.061 0.000 2.507 7 Y HA 0.144 4.685 4.550 -0.015 0.000 0.254 7 Y C 1.561 177.436 175.900 -0.042 0.000 1.171 7 Y CA -0.505 57.582 58.100 -0.021 0.000 1.238 7 Y CB -0.709 37.786 38.460 0.059 0.000 1.148 7 Y HN -0.057 nan 8.280 nan 0.000 0.525 8 D N 0.023 120.455 120.400 0.054 0.000 2.265 8 D HA -0.165 4.515 4.640 0.067 0.000 0.208 8 D C 1.519 177.822 176.300 0.005 0.000 0.977 8 D CA 1.233 55.250 54.000 0.028 0.000 0.871 8 D CB 0.165 40.968 40.800 0.004 0.000 0.925 8 D HN 0.360 nan 8.370 nan 0.000 0.485 9 N N -0.942 117.745 118.700 -0.023 0.000 2.545 9 N HA -0.030 4.750 4.740 0.067 0.000 0.190 9 N C 1.753 177.253 175.510 -0.015 0.000 1.043 9 N CA 0.707 53.739 53.050 -0.030 0.000 0.879 9 N CB 0.295 38.746 38.487 -0.061 0.000 1.210 9 N HN 0.102 nan 8.380 nan 0.000 0.437 10 S N -0.761 114.932 115.700 -0.011 0.000 2.406 10 S HA 0.002 4.512 4.470 0.067 0.000 0.228 10 S C 1.304 175.936 174.600 0.052 0.000 1.020 10 S CA 0.246 58.460 58.200 0.022 0.000 0.965 10 S CB -0.066 63.155 63.200 0.036 0.000 0.798 10 S HN 0.308 nan 8.310 nan 0.000 0.488 11 c N 2.731 121.381 118.600 0.084 0.000 3.253 11 c HA 0.457 5.067 4.570 0.067 0.000 0.230 11 c C -2.041 172.070 174.090 0.035 0.000 1.124 11 c CA -1.274 55.071 56.329 0.027 0.000 1.143 11 c CB 0.692 43.170 42.510 -0.053 0.000 1.794 11 c HN 0.339 nan 8.230 nan 0.000 0.617 12 P HA -0.101 nan 4.420 nan 0.000 0.220 12 P C 0.676 177.978 177.300 0.004 0.000 1.144 12 P CA 1.582 64.696 63.100 0.024 0.000 0.800 12 P CB 0.162 31.869 31.700 0.010 0.000 0.772 13 N N -1.297 117.395 118.700 -0.014 0.000 2.214 13 N HA 0.019 4.798 4.740 0.067 0.000 0.214 13 N C 1.352 176.834 175.510 -0.046 0.000 1.132 13 N CA -0.135 52.899 53.050 -0.027 0.000 0.856 13 N CB -0.374 38.097 38.487 -0.026 0.000 1.020 13 N HN -0.201 nan 8.380 nan 0.000 0.509 14 V N -0.763 119.113 119.914 -0.062 0.000 2.392 14 V HA -0.225 3.935 4.120 0.067 0.000 0.249 14 V C 2.074 178.116 176.094 -0.086 0.000 1.059 14 V CA 1.937 64.175 62.300 -0.103 0.000 1.051 14 V CB -0.485 31.224 31.823 -0.191 0.000 0.658 14 V HN 0.339 nan 8.190 nan 0.000 0.455 15 S N 0.216 115.876 115.700 -0.066 0.000 2.356 15 S HA -0.186 4.324 4.470 0.067 0.000 0.223 15 S C 1.773 176.330 174.600 -0.072 0.000 1.032 15 S CA 1.845 60.000 58.200 -0.075 0.000 1.005 15 S CB -0.484 62.675 63.200 -0.067 0.000 0.867 15 S HN 0.777 nan 8.310 nan 0.000 0.449 16 N N 1.267 119.933 118.700 -0.057 0.000 2.188 16 N HA 0.022 4.801 4.740 0.067 0.000 0.184 16 N C 1.700 177.180 175.510 -0.049 0.000 1.018 16 N CA 1.021 54.041 53.050 -0.049 0.000 0.858 16 N CB -0.462 38.002 38.487 -0.038 0.000 0.989 16 N HN 0.423 nan 8.380 nan 0.000 0.426 17 I N 0.392 120.930 120.570 -0.052 0.000 2.226 17 I HA -0.196 4.014 4.170 0.067 0.000 0.245 17 I C 2.108 178.192 176.117 -0.055 0.000 1.100 17 I CA 0.672 61.942 61.300 -0.050 0.000 1.374 17 I CB -0.159 37.808 38.000 -0.055 0.000 1.057 17 I HN -0.097 nan 8.210 nan 0.000 0.413 18 V N 0.731 120.605 119.914 -0.067 0.000 2.307 18 V HA -0.277 3.883 4.120 0.067 0.000 0.245 18 V C 2.648 178.702 176.094 -0.066 0.000 1.045 18 V CA 1.939 64.196 62.300 -0.071 0.000 1.024 18 V CB -0.692 31.076 31.823 -0.091 0.000 0.651 18 V HN 0.402 nan 8.190 nan 0.000 0.449 19 R N 0.017 120.476 120.500 -0.069 0.000 2.083 19 R HA -0.209 4.171 4.340 0.067 0.000 0.237 19 R C 2.051 178.324 176.300 -0.046 0.000 1.137 19 R CA 2.213 58.276 56.100 -0.062 0.000 0.951 19 R CB -0.410 29.852 30.300 -0.063 0.000 0.851 19 R HN 0.498 nan 8.270 nan 0.000 0.434 20 D N -0.459 119.916 120.400 -0.041 0.000 2.123 20 D HA -0.131 4.549 4.640 0.067 0.000 0.196 20 D C 1.766 178.048 176.300 -0.029 0.000 0.992 20 D CA 1.825 55.806 54.000 -0.031 0.000 0.833 20 D CB -0.419 40.364 40.800 -0.029 0.000 0.954 20 D HN 0.292 nan 8.370 nan 0.000 0.455 21 T N 0.742 115.277 114.554 -0.033 0.000 2.708 21 T HA -0.067 4.323 4.350 0.067 0.000 0.266 21 T C 2.227 176.909 174.700 -0.029 0.000 1.037 21 T CA 0.642 62.725 62.100 -0.029 0.000 1.146 21 T CB -0.182 68.667 68.868 -0.032 0.000 0.865 21 T HN 0.161 nan 8.240 nan 0.000 0.435 22 I N 0.696 121.245 120.570 -0.034 0.000 2.252 22 I HA -0.120 4.090 4.170 0.067 0.000 0.245 22 I C 2.467 178.570 176.117 -0.023 0.000 1.102 22 I CA 0.670 61.951 61.300 -0.032 0.000 1.385 22 I CB -0.447 37.531 38.000 -0.038 0.000 1.064 22 I HN 0.066 nan 8.210 nan 0.000 0.414 23 V N 1.409 121.310 119.914 -0.022 0.000 2.287 23 V HA -0.303 3.857 4.120 0.067 0.000 0.248 23 V C 2.207 178.295 176.094 -0.011 0.000 1.053 23 V CA 2.076 64.368 62.300 -0.014 0.000 1.027 23 V CB -0.815 30.999 31.823 -0.015 0.000 0.646 23 V HN 0.463 nan 8.190 nan 0.000 0.447 24 N N -0.053 118.639 118.700 -0.014 0.000 2.120 24 N HA -0.184 4.596 4.740 0.067 0.000 0.188 24 N C 1.905 177.408 175.510 -0.011 0.000 1.024 24 N CA 1.562 54.606 53.050 -0.011 0.000 0.852 24 N CB -0.345 38.135 38.487 -0.012 0.000 1.003 24 N HN 0.568 nan 8.380 nan 0.000 0.424 25 E N 0.963 121.155 120.200 -0.015 0.000 2.106 25 E HA 0.028 4.418 4.350 0.067 0.000 0.192 25 E C 1.999 178.590 176.600 -0.015 0.000 0.984 25 E CA 0.498 56.888 56.400 -0.016 0.000 0.806 25 E CB -0.327 29.360 29.700 -0.023 0.000 0.750 25 E HN 0.271 nan 8.360 nan 0.000 0.458 26 L N 0.082 121.298 121.223 -0.013 0.000 2.129 26 L HA -0.212 4.168 4.340 0.067 0.000 0.212 26 L C 2.557 179.425 176.870 -0.003 0.000 1.087 26 L CA 1.313 56.149 54.840 -0.007 0.000 0.757 26 L CB -0.248 41.812 42.059 0.002 0.000 0.896 26 L HN 0.132 nan 8.230 nan 0.000 0.434 27 R N -0.604 119.894 120.500 -0.003 0.000 2.091 27 R HA -0.148 4.232 4.340 0.067 0.000 0.238 27 R C 2.337 178.636 176.300 -0.001 0.000 1.136 27 R CA 1.866 57.966 56.100 -0.000 0.000 0.959 27 R CB -0.198 30.101 30.300 -0.001 0.000 0.856 27 R HN 0.455 nan 8.270 nan 0.000 0.437 28 S N -1.088 114.610 115.700 -0.004 0.000 2.492 28 S HA 0.020 4.530 4.470 0.067 0.000 0.218 28 S C 0.206 174.802 174.600 -0.007 0.000 1.016 28 S CA -0.140 58.057 58.200 -0.004 0.000 0.916 28 S CB 0.521 63.718 63.200 -0.004 0.000 0.791 28 S HN 0.091 nan 8.310 nan 0.000 0.513 29 D N 1.898 122.291 120.400 -0.011 0.000 2.363 29 D HA 0.335 5.015 4.640 0.067 0.000 0.258 29 D C -2.255 174.032 176.300 -0.022 0.000 1.259 29 D CA -2.204 51.785 54.000 -0.018 0.000 0.921 29 D CB 1.648 42.432 40.800 -0.026 0.000 1.201 29 D HN -0.072 nan 8.370 nan 0.000 0.524 30 P HA -0.119 nan 4.420 nan 0.000 0.228 30 P C 1.149 178.431 177.300 -0.029 0.000 1.151 30 P CA 0.452 63.547 63.100 -0.007 0.000 0.770 30 P CB 0.386 32.089 31.700 0.006 0.000 0.786 31 R N -0.591 119.877 120.500 -0.054 0.000 2.280 31 R HA 0.063 4.443 4.340 0.067 0.000 0.195 31 R C 2.045 178.259 176.300 -0.143 0.000 0.935 31 R CA -0.100 55.938 56.100 -0.104 0.000 1.033 31 R CB -0.509 29.738 30.300 -0.088 0.000 0.964 31 R HN -0.026 nan 8.270 nan 0.000 0.489 32 I N 1.489 121.998 120.570 -0.101 0.000 2.248 32 I HA -0.252 3.958 4.170 0.067 0.000 0.248 32 I C 2.027 178.069 176.117 -0.124 0.000 1.107 32 I CA 1.544 62.780 61.300 -0.107 0.000 1.373 32 I CB -0.323 37.634 38.000 -0.072 0.000 1.055 32 I HN 0.239 nan 8.210 nan 0.000 0.418 33 A N 0.227 122.982 122.820 -0.108 0.000 1.883 33 A HA -0.155 4.205 4.320 0.067 0.000 0.217 33 A C 2.509 179.966 177.584 -0.211 0.000 1.186 33 A CA 2.086 54.082 52.037 -0.068 0.000 0.624 33 A CB -1.310 17.730 19.000 0.066 0.000 0.822 33 A HN 0.525 nan 8.150 nan 0.000 0.444 34 A N -0.638 121.837 122.820 -0.575 0.000 1.898 34 A HA -0.035 4.325 4.320 0.067 0.000 0.216 34 A C 2.434 179.804 177.584 -0.357 0.000 1.181 34 A CA 1.987 53.475 52.037 -0.914 0.000 0.620 34 A CB -0.863 17.486 19.000 -1.085 0.000 0.819 34 A HN 0.467 nan 8.150 nan 0.000 0.442 35 S N -0.038 115.505 115.700 -0.261 0.000 2.368 35 S HA -0.128 4.382 4.470 0.067 0.000 0.225 35 S C 1.798 176.305 174.600 -0.155 0.000 1.030 35 S CA 1.542 59.628 58.200 -0.191 0.000 0.999 35 S CB -0.486 62.603 63.200 -0.185 0.000 0.844 35 S HN 0.537 nan 8.310 nan 0.000 0.459 36 I N 0.986 121.483 120.570 -0.122 0.000 2.202 36 I HA -0.156 4.054 4.170 0.067 0.000 0.242 36 I C 2.312 178.437 176.117 0.014 0.000 1.091 36 I CA 0.739 61.996 61.300 -0.071 0.000 1.368 36 I CB -0.312 37.653 38.000 -0.058 0.000 1.058 36 I HN 0.233 nan 8.210 nan 0.000 0.410 37 L N 1.097 122.358 121.223 0.063 0.000 2.079 37 L HA -0.229 4.151 4.340 0.067 0.000 0.210 37 L C 2.578 179.560 176.870 0.186 0.000 1.081 37 L CA 1.841 56.794 54.840 0.188 0.000 0.752 37 L CB -0.685 41.570 42.059 0.326 0.000 0.896 37 L HN 0.107 nan 8.230 nan 0.000 0.433 38 R N -0.786 119.758 120.500 0.072 0.000 2.092 38 R HA -0.107 4.273 4.340 0.067 0.000 0.231 38 R C 2.305 178.571 176.300 -0.056 0.000 1.119 38 R CA 1.507 57.611 56.100 0.006 0.000 0.970 38 R CB -0.287 29.946 30.300 -0.112 0.000 0.864 38 R HN 0.471 nan 8.270 nan 0.000 0.440 39 L N -0.349 120.853 121.223 -0.034 0.000 2.083 39 L HA -0.211 4.169 4.340 0.067 0.000 0.209 39 L C 2.520 179.460 176.870 0.117 0.000 1.083 39 L CA 1.553 56.395 54.840 0.003 0.000 0.752 39 L CB -0.558 41.475 42.059 -0.044 0.000 0.899 39 L HN 0.371 nan 8.230 nan 0.000 0.433 40 H N -0.282 118.824 119.070 0.059 0.000 2.357 40 H HA -0.252 4.345 4.556 0.069 0.000 0.301 40 H C 1.909 177.329 175.328 0.154 0.000 1.082 40 H CA 1.794 57.901 56.048 0.098 0.000 1.342 40 H CB -0.228 29.593 29.762 0.099 0.000 1.389 40 H HN 0.277 nan 8.280 nan 0.000 0.511 41 F N 0.613 120.516 119.950 -0.078 0.000 2.102 41 F HA -0.159 4.407 4.527 0.065 0.000 0.298 41 F C 2.089 177.874 175.800 -0.025 0.000 1.105 41 F CA 2.056 59.967 58.000 -0.148 0.000 1.239 41 F CB -0.950 37.961 39.000 -0.149 0.000 0.991 41 F HN 0.347 nan 8.300 nan 0.000 0.474 42 H N -1.470 117.320 119.070 -0.467 0.000 2.546 42 H HA -0.096 4.499 4.556 0.066 0.000 0.277 42 H C 1.483 176.684 175.328 -0.212 0.000 1.004 42 H CA 0.626 56.370 56.048 -0.507 0.000 1.231 42 H CB 0.067 29.649 29.762 -0.300 0.000 1.382 42 H HN 0.351 nan 8.280 nan 0.000 0.580 43 D N 0.206 120.610 120.400 0.007 0.000 2.106 43 D HA -0.104 4.576 4.640 0.067 0.000 0.203 43 D C 2.164 178.461 176.300 -0.004 0.000 0.977 43 D CA 0.739 54.761 54.000 0.037 0.000 0.844 43 D CB -0.464 40.389 40.800 0.088 0.000 1.002 43 D HN 0.208 nan 8.370 nan 0.000 0.461 44 c N 0.001 118.567 118.600 -0.056 0.000 2.411 44 c HA -0.080 4.530 4.570 0.067 0.000 0.279 44 c C 2.388 176.501 174.090 0.039 0.000 1.288 44 c CA 0.213 56.524 56.329 -0.031 0.000 1.764 44 c CB -1.542 40.918 42.510 -0.084 0.000 1.974 44 c HN 0.287 nan 8.230 nan 0.000 0.498 45 F N 0.387 120.197 119.950 -0.234 0.000 2.748 45 F HA 0.139 4.704 4.527 0.065 0.000 0.299 45 F C 0.835 176.514 175.800 -0.201 0.000 1.154 45 F CA 0.678 58.531 58.000 -0.244 0.000 1.446 45 F CB 0.033 38.805 39.000 -0.380 0.000 1.112 45 F HN -0.049 nan 8.300 nan 0.000 0.584 46 V N 0.368 120.262 119.914 -0.033 0.000 2.305 46 V HA 0.230 4.390 4.120 0.067 0.000 0.275 46 V C 0.134 176.146 176.094 -0.137 0.000 1.020 46 V CA -0.879 61.379 62.300 -0.071 0.000 0.811 46 V CB 0.785 32.607 31.823 -0.002 0.000 1.031 46 V HN 0.312 nan 8.190 nan 0.000 0.439 47 N N 3.358 121.903 118.700 -0.259 0.000 2.800 47 N HA -0.154 4.625 4.740 0.067 0.000 0.250 47 N C 0.409 175.798 175.510 -0.201 0.000 1.078 47 N CA 1.814 54.647 53.050 -0.362 0.000 0.804 47 N CB -0.741 37.288 38.487 -0.762 0.000 1.135 47 N HN 1.683 nan 8.380 nan 0.000 0.565 48 G N -1.886 106.830 108.800 -0.140 0.000 2.756 48 G HA2 -0.238 3.762 3.960 0.067 0.000 0.678 48 G HA3 -0.238 3.762 3.960 0.067 0.000 0.678 48 G C 0.048 174.928 174.900 -0.034 0.000 1.349 48 G CA -0.443 44.603 45.100 -0.089 0.000 0.847 48 G HN 0.787 nan 8.290 nan 0.000 0.548 49 c N 1.416 120.009 118.600 -0.011 0.000 2.423 49 c HA 0.451 5.061 4.570 0.067 0.000 0.378 49 c C 1.014 175.135 174.090 0.053 0.000 1.068 49 c CA 0.185 56.536 56.329 0.038 0.000 1.371 49 c CB -1.401 41.162 42.510 0.089 0.000 1.856 49 c HN 0.787 nan 8.230 nan 0.000 0.523 50 D N 0.533 120.968 120.400 0.059 0.000 2.513 50 D HA 0.262 4.942 4.640 0.067 0.000 0.222 50 D C 1.107 177.453 176.300 0.078 0.000 1.210 50 D CA 0.274 54.312 54.000 0.063 0.000 0.825 50 D CB -0.211 40.630 40.800 0.068 0.000 1.037 50 D HN 0.594 nan 8.370 nan 0.000 0.506 51 A N 0.700 123.575 122.820 0.092 0.000 2.847 51 A HA -0.284 4.076 4.320 0.067 0.000 0.263 51 A C 1.856 179.488 177.584 0.080 0.000 1.391 51 A CA 1.398 53.491 52.037 0.094 0.000 0.866 51 A CB -2.607 16.441 19.000 0.079 0.000 1.057 51 A HN 0.763 nan 8.150 nan 0.000 0.673 52 S N -0.684 115.069 115.700 0.088 0.000 2.423 52 S HA -0.054 4.456 4.470 0.067 0.000 0.231 52 S C 1.691 176.314 174.600 0.039 0.000 1.014 52 S CA 1.215 59.444 58.200 0.048 0.000 0.965 52 S CB -0.494 62.809 63.200 0.170 0.000 0.785 52 S HN 1.280 nan 8.310 nan 0.000 0.495 53 I N 0.733 121.358 120.570 0.092 0.000 2.756 53 I HA 0.031 4.241 4.170 0.067 0.000 0.262 53 I C 1.601 177.784 176.117 0.110 0.000 1.225 53 I CA 0.894 62.261 61.300 0.112 0.000 1.472 53 I CB -0.032 38.069 38.000 0.168 0.000 1.094 53 I HN 0.309 nan 8.210 nan 0.000 0.454 54 L N 0.460 121.747 121.223 0.107 0.000 2.492 54 L HA 0.083 4.463 4.340 0.067 0.000 0.223 54 L C 0.689 177.563 176.870 0.006 0.000 1.132 54 L CA -0.052 54.844 54.840 0.093 0.000 0.850 54 L CB -0.274 41.864 42.059 0.132 0.000 0.966 54 L HN 0.120 nan 8.230 nan 0.000 0.454 55 L N 0.511 121.743 121.223 0.016 0.000 2.416 55 L HA 0.081 4.461 4.340 0.067 0.000 0.272 55 L C 0.098 176.981 176.870 0.021 0.000 1.161 55 L CA -0.063 54.807 54.840 0.050 0.000 0.845 55 L CB 0.356 42.486 42.059 0.119 0.000 1.119 55 L HN 0.004 nan 8.230 nan 0.000 0.464 56 D N 1.571 121.973 120.400 0.003 0.000 2.348 56 D HA 0.108 4.788 4.640 0.067 0.000 0.249 56 D C -0.013 176.265 176.300 -0.037 0.000 1.110 56 D CA -0.382 53.587 54.000 -0.051 0.000 0.967 56 D CB 0.754 41.511 40.800 -0.070 0.000 1.139 56 D HN 0.367 nan 8.370 nan 0.000 0.466 57 N N -0.387 118.269 118.700 -0.074 0.000 2.407 57 N HA 0.089 4.869 4.740 0.067 0.000 0.250 57 N C -0.324 175.045 175.510 -0.234 0.000 1.236 57 N CA 0.570 53.548 53.050 -0.120 0.000 0.879 57 N CB 0.446 38.880 38.487 -0.087 0.000 1.088 57 N HN 0.363 nan 8.380 nan 0.000 0.450 58 T N -2.572 111.736 114.554 -0.410 0.000 2.804 58 T HA 0.351 4.741 4.350 0.067 0.000 0.290 58 T C 0.925 175.405 174.700 -0.366 0.000 1.099 58 T CA -0.229 61.592 62.100 -0.466 0.000 1.011 58 T CB 0.733 69.116 68.868 -0.808 0.000 1.291 58 T HN 0.439 nan 8.240 nan 0.000 0.523 59 T N -1.353 113.033 114.554 -0.279 0.000 3.113 59 T HA 0.099 4.489 4.350 0.067 0.000 0.256 59 T C 1.752 176.352 174.700 -0.167 0.000 1.131 59 T CA 0.871 62.864 62.100 -0.178 0.000 1.074 59 T CB -0.559 68.239 68.868 -0.117 0.000 0.944 59 T HN 0.729 nan 8.240 nan 0.000 0.516 60 S N 0.689 116.232 115.700 -0.261 0.000 2.497 60 S HA 0.415 4.925 4.470 0.067 0.000 0.218 60 S C 0.164 174.754 174.600 -0.017 0.000 1.023 60 S CA -0.820 57.305 58.200 -0.124 0.000 0.913 60 S CB -0.479 62.685 63.200 -0.058 0.000 0.800 60 S HN 0.721 nan 8.310 nan 0.000 0.505 61 F N -0.339 119.574 119.950 -0.061 0.000 2.703 61 F HA 0.675 5.242 4.527 0.066 0.000 0.308 61 F C -0.925 174.830 175.800 -0.074 0.000 1.126 61 F CA -1.637 56.317 58.000 -0.078 0.000 0.959 61 F CB 0.886 39.809 39.000 -0.129 0.000 1.297 61 F HN -0.277 nan 8.300 nan 0.000 0.441 62 R N 0.851 121.471 120.500 0.200 0.000 2.459 62 R HA 0.487 4.867 4.340 0.067 0.000 0.281 62 R C -0.074 176.332 176.300 0.176 0.000 1.050 62 R CA -0.767 55.402 56.100 0.115 0.000 1.055 62 R CB 1.576 31.916 30.300 0.067 0.000 1.045 62 R HN 0.868 nan 8.270 nan 0.000 0.495 63 T N 0.429 115.044 114.554 0.102 0.000 2.918 63 T HA 0.006 4.396 4.350 0.067 0.000 0.302 63 T C 0.989 175.716 174.700 0.045 0.000 1.045 63 T CA -0.120 62.026 62.100 0.076 0.000 1.114 63 T CB 0.646 69.517 68.868 0.005 0.000 0.965 63 T HN 0.570 nan 8.240 nan 0.000 0.540 64 E N 1.920 122.139 120.200 0.032 0.000 2.418 64 E HA -0.022 4.368 4.350 0.067 0.000 0.197 64 E C 1.804 178.433 176.600 0.049 0.000 1.026 64 E CA 0.484 56.911 56.400 0.044 0.000 0.862 64 E CB 0.176 29.907 29.700 0.052 0.000 0.799 64 E HN 0.621 nan 8.360 nan 0.000 0.518 65 K N 0.613 121.021 120.400 0.015 0.000 2.442 65 K HA -0.104 4.256 4.320 0.067 0.000 0.198 65 K C 0.793 177.425 176.600 0.053 0.000 1.042 65 K CA 0.764 57.060 56.287 0.015 0.000 0.958 65 K CB 0.200 32.618 32.500 -0.137 0.000 0.766 65 K HN 0.018 nan 8.250 nan 0.000 0.474 66 D N 0.427 120.858 120.400 0.052 0.000 2.350 66 D HA 0.065 4.745 4.640 0.067 0.000 0.213 66 D C 0.173 176.535 176.300 0.104 0.000 1.031 66 D CA 0.130 54.173 54.000 0.072 0.000 0.861 66 D CB 0.169 41.003 40.800 0.056 0.000 0.926 66 D HN 0.128 nan 8.370 nan 0.000 0.520 67 A N 0.710 123.590 122.820 0.098 0.000 2.483 67 A HA 0.133 4.493 4.320 0.067 0.000 0.238 67 A C -0.037 177.650 177.584 0.172 0.000 1.070 67 A CA -0.339 51.769 52.037 0.118 0.000 0.770 67 A CB -0.147 18.891 19.000 0.063 0.000 1.008 67 A HN 0.121 nan 8.150 nan 0.000 0.497 68 F N 2.124 122.104 119.950 0.050 0.000 2.571 68 F HA 0.431 4.999 4.527 0.067 0.000 0.384 68 F C 1.282 177.099 175.800 0.027 0.000 1.058 68 F CA 0.995 59.039 58.000 0.074 0.000 1.200 68 F CB -0.035 39.020 39.000 0.092 0.000 1.077 68 F HN 1.136 nan 8.300 nan 0.000 0.558 69 G N 4.378 112.968 108.800 -0.350 0.000 2.307 69 G HA2 -0.302 3.698 3.960 0.067 0.000 0.210 69 G HA3 -0.302 3.698 3.960 0.067 0.000 0.210 69 G C 0.990 175.858 174.900 -0.053 0.000 1.005 69 G CA 0.248 45.115 45.100 -0.388 0.000 0.634 69 G HN 0.569 nan 8.290 nan 0.000 0.496 70 N N 0.990 119.710 118.700 0.033 0.000 2.508 70 N HA 0.382 5.162 4.740 0.067 0.000 0.186 70 N C 1.402 177.006 175.510 0.156 0.000 1.034 70 N CA 0.931 54.065 53.050 0.140 0.000 0.885 70 N CB -0.257 38.316 38.487 0.143 0.000 1.135 70 N HN 0.858 nan 8.380 nan 0.000 0.435 71 A N 1.765 124.673 122.820 0.147 0.000 2.566 71 A HA 0.035 4.395 4.320 0.067 0.000 0.245 71 A C 0.303 177.984 177.584 0.161 0.000 1.056 71 A CA 0.039 52.167 52.037 0.152 0.000 0.757 71 A CB -0.427 18.670 19.000 0.162 0.000 0.979 71 A HN 0.447 nan 8.150 nan 0.000 0.508 72 N N 0.640 119.426 118.700 0.143 0.000 2.716 72 N HA -0.177 4.603 4.740 0.067 0.000 0.250 72 N C 0.523 176.119 175.510 0.144 0.000 1.033 72 N CA 1.509 54.637 53.050 0.130 0.000 0.727 72 N CB -0.995 37.560 38.487 0.114 0.000 0.950 72 N HN 0.844 nan 8.380 nan 0.000 0.541 73 S N -2.407 113.382 115.700 0.148 0.000 3.718 73 S HA 0.402 4.912 4.470 0.067 0.000 0.238 73 S C 0.130 174.783 174.600 0.088 0.000 1.136 73 S CA 0.565 58.844 58.200 0.133 0.000 0.950 73 S CB -0.093 63.198 63.200 0.152 0.000 1.096 73 S HN 0.502 nan 8.310 nan 0.000 0.467 74 A N 2.672 125.565 122.820 0.121 0.000 2.425 74 A HA 0.715 5.075 4.320 0.067 0.000 0.249 74 A C 0.182 177.767 177.584 0.002 0.000 1.084 74 A CA -0.236 51.839 52.037 0.063 0.000 0.781 74 A CB 0.072 19.197 19.000 0.207 0.000 1.019 74 A HN 0.728 nan 8.150 nan 0.000 0.490 75 R N 0.142 120.480 120.500 -0.270 0.000 2.766 75 R HA 0.774 5.154 4.340 0.067 0.000 0.270 75 R C 0.447 176.397 176.300 -0.583 0.000 1.035 75 R CA -0.514 55.378 56.100 -0.347 0.000 0.911 75 R CB 0.638 30.869 30.300 -0.115 0.000 1.243 75 R HN 1.908 nan 8.270 nan 0.000 0.460 76 G N -0.520 108.039 108.800 -0.401 0.000 2.179 76 G HA2 -0.250 3.750 3.960 0.067 0.000 0.220 76 G HA3 -0.250 3.750 3.960 0.067 0.000 0.220 76 G C 0.239 174.986 174.900 -0.256 0.000 0.990 76 G CA 0.174 45.094 45.100 -0.299 0.000 0.646 76 G HN 0.428 nan 8.290 nan 0.000 0.517 77 F N 1.560 121.515 119.950 0.009 0.000 2.120 77 F HA 0.033 4.598 4.527 0.064 0.000 0.300 77 F C 0.655 176.460 175.800 0.007 0.000 1.095 77 F CA 2.009 60.017 58.000 0.012 0.000 1.249 77 F CB -1.621 37.390 39.000 0.018 0.000 0.995 77 F HN 0.247 nan 8.300 nan 0.000 0.480 78 P HA -0.098 nan 4.420 nan 0.000 0.218 78 P C 1.897 179.227 177.300 0.050 0.000 1.149 78 P CA 1.152 64.309 63.100 0.094 0.000 0.817 78 P CB -0.062 31.681 31.700 0.071 0.000 0.785 79 V N -0.091 119.836 119.914 0.022 0.000 2.427 79 V HA -0.190 3.970 4.120 0.067 0.000 0.248 79 V C 2.330 178.425 176.094 0.001 0.000 1.051 79 V CA 1.393 63.691 62.300 -0.004 0.000 1.048 79 V CB -1.038 30.765 31.823 -0.033 0.000 0.666 79 V HN 0.036 nan 8.190 nan 0.000 0.456 80 I N 0.268 120.848 120.570 0.016 0.000 2.286 80 I HA -0.176 4.034 4.170 0.067 0.000 0.248 80 I C 2.280 178.419 176.117 0.035 0.000 1.115 80 I CA 1.475 62.791 61.300 0.027 0.000 1.392 80 I CB -1.252 36.788 38.000 0.066 0.000 1.065 80 I HN 0.342 nan 8.210 nan 0.000 0.418 81 D N 0.717 121.148 120.400 0.052 0.000 2.117 81 D HA -0.158 4.522 4.640 0.067 0.000 0.197 81 D C 2.355 178.666 176.300 0.019 0.000 0.987 81 D CA 0.997 55.022 54.000 0.041 0.000 0.829 81 D CB -0.140 40.689 40.800 0.049 0.000 0.961 81 D HN 0.328 nan 8.370 nan 0.000 0.460 82 R N 0.225 120.733 120.500 0.013 0.000 2.073 82 R HA -0.088 4.292 4.340 0.067 0.000 0.234 82 R C 2.529 178.824 176.300 -0.009 0.000 1.134 82 R CA 1.413 57.514 56.100 0.001 0.000 0.952 82 R CB -0.335 29.965 30.300 -0.002 0.000 0.850 82 R HN 0.347 nan 8.270 nan 0.000 0.433 83 M N -0.068 119.524 119.600 -0.014 0.000 2.254 83 M HA 0.007 4.527 4.480 0.067 0.000 0.265 83 M C 2.049 178.332 176.300 -0.029 0.000 1.066 83 M CA 1.436 56.720 55.300 -0.027 0.000 1.123 83 M CB -0.307 32.272 32.600 -0.036 0.000 1.388 83 M HN -0.211 nan 8.290 nan 0.000 0.425 84 K N 1.699 122.088 120.400 -0.017 0.000 2.057 84 K HA 0.033 4.393 4.320 0.067 0.000 0.207 84 K C 2.025 178.615 176.600 -0.017 0.000 1.049 84 K CA 1.947 58.224 56.287 -0.018 0.000 0.931 84 K CB -0.677 31.823 32.500 0.000 0.000 0.714 84 K HN 0.378 nan 8.250 nan 0.000 0.440 85 A N 0.627 123.441 122.820 -0.010 0.000 1.877 85 A HA -0.030 4.330 4.320 0.067 0.000 0.216 85 A C 2.410 179.985 177.584 -0.016 0.000 1.186 85 A CA 2.098 54.130 52.037 -0.009 0.000 0.620 85 A CB -1.163 17.835 19.000 -0.004 0.000 0.822 85 A HN 0.434 nan 8.150 nan 0.000 0.443 86 A N -0.735 122.073 122.820 -0.020 0.000 1.933 86 A HA 0.017 4.377 4.320 0.067 0.000 0.218 86 A C 2.207 179.771 177.584 -0.034 0.000 1.175 86 A CA 1.810 53.832 52.037 -0.025 0.000 0.628 86 A CB -0.772 18.212 19.000 -0.027 0.000 0.814 86 A HN 0.387 nan 8.150 nan 0.000 0.444 87 V N -0.038 119.850 119.914 -0.043 0.000 2.453 87 V HA -0.137 4.023 4.120 0.067 0.000 0.247 87 V C 2.437 178.502 176.094 -0.049 0.000 1.048 87 V CA 1.776 64.040 62.300 -0.060 0.000 1.049 87 V CB -0.599 31.173 31.823 -0.086 0.000 0.672 87 V HN 0.472 nan 8.190 nan 0.000 0.457 88 E N 0.015 120.194 120.200 -0.035 0.000 2.204 88 E HA -0.148 4.242 4.350 0.067 0.000 0.195 88 E C 2.461 179.049 176.600 -0.019 0.000 0.990 88 E CA 1.218 57.604 56.400 -0.023 0.000 0.821 88 E CB -0.217 29.475 29.700 -0.013 0.000 0.750 88 E HN 0.491 nan 8.360 nan 0.000 0.477 89 S N 0.052 115.740 115.700 -0.020 0.000 2.371 89 S HA -0.046 4.464 4.470 0.067 0.000 0.224 89 S C 1.910 176.499 174.600 -0.018 0.000 1.029 89 S CA 0.974 59.164 58.200 -0.016 0.000 0.978 89 S CB 0.085 63.275 63.200 -0.015 0.000 0.833 89 S HN 0.386 nan 8.310 nan 0.000 0.466 90 A N -0.527 122.278 122.820 -0.025 0.000 1.935 90 A HA 0.092 4.452 4.320 0.067 0.000 0.214 90 A C 1.004 178.573 177.584 -0.025 0.000 1.178 90 A CA 0.657 52.678 52.037 -0.025 0.000 0.640 90 A CB -0.119 18.862 19.000 -0.032 0.000 0.825 90 A HN 0.553 nan 8.150 nan 0.000 0.447 91 c N 0.519 119.100 118.600 -0.031 0.000 3.328 91 c HA 0.417 5.027 4.570 0.067 0.000 0.230 91 c C -2.887 171.192 174.090 -0.019 0.000 1.232 91 c CA -1.719 54.594 56.329 -0.026 0.000 1.431 91 c CB 0.056 42.539 42.510 -0.045 0.000 1.818 91 c HN 0.261 nan 8.230 nan 0.000 0.484 92 P HA 0.067 nan 4.420 nan 0.000 0.264 92 P C 0.261 177.567 177.300 0.010 0.000 1.183 92 P CA 0.677 63.777 63.100 -0.001 0.000 0.763 92 P CB 0.250 31.951 31.700 0.001 0.000 0.807 93 R N 0.520 121.028 120.500 0.014 0.000 3.301 93 R HA -0.187 4.193 4.340 0.067 0.000 0.249 93 R C 0.348 176.679 176.300 0.051 0.000 0.964 93 R CA 0.896 57.014 56.100 0.030 0.000 0.653 93 R CB -2.896 27.423 30.300 0.031 0.000 1.043 93 R HN 0.503 nan 8.270 nan 0.000 0.454 94 T N -1.591 112.991 114.554 0.046 0.000 3.098 94 T HA 0.137 4.527 4.350 0.067 0.000 0.246 94 T C 0.632 175.417 174.700 0.142 0.000 0.983 94 T CA 0.396 62.554 62.100 0.096 0.000 1.094 94 T CB 0.680 69.582 68.868 0.056 0.000 1.035 94 T HN 0.083 nan 8.240 nan 0.000 0.456 95 V N 4.210 124.101 119.914 -0.038 0.000 2.383 95 V HA 0.477 4.637 4.120 0.067 0.000 0.275 95 V C 0.449 176.542 176.094 -0.003 0.000 1.036 95 V CA -1.067 61.141 62.300 -0.153 0.000 0.889 95 V CB 1.066 32.625 31.823 -0.441 0.000 0.985 95 V HN 0.578 nan 8.190 nan 0.000 0.459 96 S N 3.325 119.085 115.700 0.100 0.000 2.593 96 S HA 0.078 4.588 4.470 0.067 0.000 0.269 96 S C 1.191 175.815 174.600 0.041 0.000 1.334 96 S CA -0.416 57.830 58.200 0.077 0.000 1.015 96 S CB 0.903 64.161 63.200 0.096 0.000 0.912 96 S HN 0.720 nan 8.310 nan 0.000 0.541 97 c N 1.154 119.779 118.600 0.042 0.000 2.440 97 c HA 0.082 4.692 4.570 0.067 0.000 0.278 97 c C 3.138 177.260 174.090 0.052 0.000 1.295 97 c CA 0.795 57.148 56.329 0.040 0.000 1.738 97 c CB -2.072 40.468 42.510 0.051 0.000 1.987 97 c HN 1.005 nan 8.230 nan 0.000 0.492 98 A N 0.805 123.662 122.820 0.062 0.000 1.908 98 A HA -0.223 4.137 4.320 0.067 0.000 0.218 98 A C 1.806 179.432 177.584 0.070 0.000 1.181 98 A CA 2.264 54.348 52.037 0.077 0.000 0.627 98 A CB -0.556 18.483 19.000 0.065 0.000 0.818 98 A HN 0.510 nan 8.150 nan 0.000 0.445 99 D N -0.798 119.638 120.400 0.061 0.000 2.123 99 D HA -0.062 4.618 4.640 0.067 0.000 0.200 99 D C 1.857 178.161 176.300 0.007 0.000 0.976 99 D CA 0.861 54.900 54.000 0.065 0.000 0.831 99 D CB -0.323 40.589 40.800 0.187 0.000 0.974 99 D HN 0.293 nan 8.370 nan 0.000 0.469 100 L N 0.573 121.789 121.223 -0.012 0.000 2.012 100 L HA -0.150 4.230 4.340 0.067 0.000 0.210 100 L C 2.094 178.928 176.870 -0.060 0.000 1.073 100 L CA 1.319 56.128 54.840 -0.051 0.000 0.748 100 L CB -0.609 41.425 42.059 -0.041 0.000 0.891 100 L HN 0.040 nan 8.230 nan 0.000 0.431 101 L N -1.200 120.008 121.223 -0.026 0.000 2.191 101 L HA -0.165 4.215 4.340 0.067 0.000 0.212 101 L C 2.247 179.003 176.870 -0.190 0.000 1.103 101 L CA 2.232 57.054 54.840 -0.030 0.000 0.769 101 L CB -0.976 41.132 42.059 0.082 0.000 0.908 101 L HN 0.346 nan 8.230 nan 0.000 0.438 102 T N -0.422 113.982 114.554 -0.250 0.000 2.770 102 T HA -0.067 4.323 4.350 0.067 0.000 0.263 102 T C 1.956 176.427 174.700 -0.381 0.000 1.039 102 T CA 1.786 63.560 62.100 -0.543 0.000 1.142 102 T CB -0.202 68.533 68.868 -0.222 0.000 0.868 102 T HN 0.309 nan 8.240 nan 0.000 0.435 103 I N 1.531 121.964 120.570 -0.228 0.000 2.315 103 I HA -0.128 4.082 4.170 0.067 0.000 0.248 103 I C 2.943 178.926 176.117 -0.223 0.000 1.117 103 I CA 0.968 62.136 61.300 -0.221 0.000 1.404 103 I CB -0.508 37.404 38.000 -0.146 0.000 1.071 103 I HN 0.176 nan 8.210 nan 0.000 0.419 104 A N 0.932 123.646 122.820 -0.176 0.000 1.933 104 A HA -0.159 4.201 4.320 0.067 0.000 0.218 104 A C 2.555 180.059 177.584 -0.134 0.000 1.175 104 A CA 1.887 53.843 52.037 -0.134 0.000 0.628 104 A CB -0.741 18.203 19.000 -0.093 0.000 0.814 104 A HN 0.434 nan 8.150 nan 0.000 0.444 105 A N -1.055 121.663 122.820 -0.171 0.000 1.898 105 A HA -0.191 4.169 4.320 0.067 0.000 0.216 105 A C 2.219 179.743 177.584 -0.100 0.000 1.181 105 A CA 1.725 53.709 52.037 -0.090 0.000 0.620 105 A CB -0.508 18.422 19.000 -0.117 0.000 0.819 105 A HN 0.564 nan 8.150 nan 0.000 0.442 106 Q N -0.619 119.019 119.800 -0.269 0.000 2.050 106 Q HA -0.214 4.166 4.340 0.067 0.000 0.202 106 Q C 2.058 177.814 176.000 -0.407 0.000 0.980 106 Q CA 1.763 57.249 55.803 -0.528 0.000 0.840 106 Q CB -0.320 27.852 28.738 -0.944 0.000 0.898 106 Q HN 0.658 nan 8.270 nan 0.000 0.424 107 Q N 0.014 119.635 119.800 -0.298 0.000 2.124 107 Q HA -0.073 4.307 4.340 0.067 0.000 0.202 107 Q C 2.224 178.150 176.000 -0.124 0.000 0.977 107 Q CA 1.372 57.052 55.803 -0.205 0.000 0.850 107 Q CB -0.220 28.422 28.738 -0.159 0.000 0.901 107 Q HN 0.300 nan 8.270 nan 0.000 0.429 108 S N 0.374 116.025 115.700 -0.080 0.000 2.368 108 S HA -0.099 4.411 4.470 0.067 0.000 0.225 108 S C 2.183 176.808 174.600 0.041 0.000 1.030 108 S CA 1.086 59.292 58.200 0.009 0.000 0.999 108 S CB -0.175 63.055 63.200 0.049 0.000 0.844 108 S HN 0.143 nan 8.310 nan 0.000 0.459 109 V N 1.575 121.454 119.914 -0.058 0.000 2.358 109 V HA -0.168 3.992 4.120 0.067 0.000 0.246 109 V C 2.511 178.408 176.094 -0.328 0.000 1.047 109 V CA 2.073 64.184 62.300 -0.316 0.000 1.035 109 V CB -1.229 30.338 31.823 -0.426 0.000 0.658 109 V HN 0.508 nan 8.190 nan 0.000 0.452 110 T N 0.429 114.854 114.554 -0.215 0.000 2.708 110 T HA -0.115 4.275 4.350 0.067 0.000 0.266 110 T C 1.871 176.518 174.700 -0.088 0.000 1.037 110 T CA 1.436 63.439 62.100 -0.162 0.000 1.146 110 T CB -0.318 68.461 68.868 -0.147 0.000 0.865 110 T HN 0.290 nan 8.240 nan 0.000 0.435 111 L N 0.712 121.901 121.223 -0.057 0.000 2.265 111 L HA -0.007 4.373 4.340 0.067 0.000 0.215 111 L C 2.521 179.412 176.870 0.036 0.000 1.117 111 L CA 0.761 55.596 54.840 -0.009 0.000 0.782 111 L CB -0.443 41.613 42.059 -0.004 0.000 0.914 111 L HN 0.225 nan 8.230 nan 0.000 0.441 112 A N -0.751 122.104 122.820 0.058 0.000 2.307 112 A HA 0.397 4.757 4.320 0.067 0.000 0.218 112 A C 1.627 179.277 177.584 0.109 0.000 1.228 112 A CA 0.625 52.745 52.037 0.139 0.000 0.857 112 A CB -0.246 18.932 19.000 0.297 0.000 0.897 112 A HN 0.487 nan 8.150 nan 0.000 0.495 113 G N -2.007 106.824 108.800 0.052 0.000 2.176 113 G HA2 -0.048 3.952 3.960 0.067 0.000 0.232 113 G HA3 -0.048 3.952 3.960 0.067 0.000 0.232 113 G C 0.782 175.725 174.900 0.073 0.000 0.986 113 G CA 0.205 45.356 45.100 0.086 0.000 0.643 113 G HN 1.279 nan 8.290 nan 0.000 0.522 114 G N 0.343 109.057 108.800 -0.142 0.000 2.508 114 G HA2 0.681 4.681 3.960 0.067 0.000 0.278 114 G HA3 0.681 4.681 3.960 0.067 0.000 0.278 114 G C -1.569 172.955 174.900 -0.628 0.000 1.389 114 G CA -0.293 44.466 45.100 -0.568 0.000 1.050 114 G HN 0.311 nan 8.290 nan 0.000 0.522 115 P HA 0.222 nan 4.420 nan 0.000 0.274 115 P C -0.623 176.685 177.300 0.013 0.000 1.246 115 P CA -0.110 62.744 63.100 -0.411 0.000 0.795 115 P CB 1.458 32.862 31.700 -0.493 0.000 1.006 116 S N 1.087 116.863 115.700 0.126 0.000 2.519 116 S HA 0.745 5.255 4.470 0.067 0.000 0.309 116 S C -1.484 173.296 174.600 0.300 0.000 1.100 116 S CA -0.597 57.688 58.200 0.141 0.000 1.059 116 S CB 0.006 63.222 63.200 0.026 0.000 1.008 116 S HN 0.609 nan 8.310 nan 0.000 0.478 117 W N 3.414 124.661 121.300 -0.089 0.000 3.066 117 W HA 0.622 5.328 4.660 0.076 0.000 0.330 117 W C -1.658 174.831 176.519 -0.050 0.000 1.253 117 W CA -1.108 56.199 57.345 -0.062 0.000 1.187 117 W CB 0.654 30.074 29.460 -0.067 0.000 1.434 117 W HN 0.483 nan 8.180 nan 0.000 0.572 118 R N 2.593 123.093 120.500 -0.000 0.000 2.221 118 R HA 0.434 4.814 4.340 0.067 0.000 0.327 118 R C -0.005 176.261 176.300 -0.056 0.000 1.033 118 R CA -0.781 55.255 56.100 -0.107 0.000 0.887 118 R CB 1.456 31.754 30.300 -0.003 0.000 1.057 118 R HN 0.545 nan 8.270 nan 0.000 0.455 119 V N 1.668 121.459 119.914 -0.205 0.000 2.649 119 V HA 0.372 4.532 4.120 0.067 0.000 0.292 119 V C -2.288 173.818 176.094 0.021 0.000 1.055 119 V CA -2.361 59.912 62.300 -0.046 0.000 1.023 119 V CB 0.831 32.571 31.823 -0.138 0.000 0.992 119 V HN 0.553 nan 8.190 nan 0.000 0.480 120 P HA 0.428 nan 4.420 nan 0.000 0.268 120 P C -0.695 176.603 177.300 -0.004 0.000 1.205 120 P CA 0.115 63.235 63.100 0.032 0.000 0.771 120 P CB 0.569 32.291 31.700 0.036 0.000 0.858 121 L N 1.056 122.251 121.223 -0.047 0.000 2.277 121 L HA 0.791 5.171 4.340 0.067 0.000 0.254 121 L C 1.136 177.735 176.870 -0.452 0.000 1.044 121 L CA -0.564 54.197 54.840 -0.132 0.000 0.842 121 L CB 1.771 43.825 42.059 -0.007 0.000 1.422 121 L HN 0.614 nan 8.230 nan 0.000 0.422 122 G N 0.096 108.432 108.800 -0.774 0.000 2.198 122 G HA2 -0.130 3.870 3.960 0.067 0.000 0.156 122 G HA3 -0.130 3.870 3.960 0.067 0.000 0.156 122 G C -0.010 174.505 174.900 -0.642 0.000 1.012 122 G CA -0.674 43.575 45.100 -1.417 0.000 0.692 122 G HN 0.438 nan 8.290 nan 0.000 0.492 123 R N 0.092 120.403 120.500 -0.315 0.000 2.582 123 R HA 0.753 5.133 4.340 0.067 0.000 0.271 123 R C 0.569 176.822 176.300 -0.079 0.000 1.078 123 R CA -0.046 55.970 56.100 -0.141 0.000 1.127 123 R CB 0.729 31.000 30.300 -0.048 0.000 1.038 123 R HN 0.249 nan 8.270 nan 0.000 0.500 124 R N 0.134 120.613 120.500 -0.035 0.000 2.919 124 R HA 0.277 4.657 4.340 0.067 0.000 0.260 124 R C -1.002 175.314 176.300 0.026 0.000 1.067 124 R CA -0.932 55.174 56.100 0.009 0.000 1.003 124 R CB 1.332 31.639 30.300 0.011 0.000 1.192 124 R HN 0.530 nan 8.270 nan 0.000 0.488 125 D N 0.730 121.153 120.400 0.038 0.000 2.210 125 D HA 0.098 4.778 4.640 0.067 0.000 0.249 125 D C 0.049 176.371 176.300 0.036 0.000 1.062 125 D CA -0.086 53.939 54.000 0.041 0.000 0.891 125 D CB 1.601 42.427 40.800 0.043 0.000 1.186 125 D HN 0.486 nan 8.370 nan 0.000 0.432 126 S N 0.902 116.626 115.700 0.041 0.000 2.589 126 S HA 0.083 4.593 4.470 0.067 0.000 0.265 126 S C 0.687 175.277 174.600 -0.018 0.000 1.342 126 S CA -0.404 57.819 58.200 0.037 0.000 1.005 126 S CB 0.745 64.001 63.200 0.093 0.000 0.909 126 S HN 0.284 nan 8.310 nan 0.000 0.555 127 L N 1.020 122.216 121.223 -0.045 0.000 2.640 127 L HA 0.380 4.760 4.340 0.067 0.000 0.230 127 L C 0.733 177.473 176.870 -0.217 0.000 1.123 127 L CA 0.565 55.369 54.840 -0.060 0.000 0.900 127 L CB -1.105 40.949 42.059 -0.008 0.000 1.146 127 L HN 0.957 nan 8.230 nan 0.000 0.484 128 Q N -2.080 117.412 119.800 -0.514 0.000 2.738 128 Q HA 0.760 5.140 4.340 0.067 0.000 0.301 128 Q C -1.589 173.537 176.000 -1.455 0.000 0.901 128 Q CA -0.879 54.130 55.803 -1.324 0.000 0.756 128 Q CB 1.614 29.671 28.738 -1.135 0.000 1.463 128 Q HN -0.114 nan 8.270 nan 0.000 0.432 129 A N 0.599 122.346 122.820 -1.788 0.000 2.311 129 A HA 0.820 5.180 4.320 0.067 0.000 0.334 129 A C -1.358 175.553 177.584 -1.121 0.000 1.139 129 A CA -0.730 50.669 52.037 -1.063 0.000 0.830 129 A CB 0.637 19.395 19.000 -0.404 0.000 1.234 129 A HN 0.531 nan 8.150 nan 0.000 0.483 130 F N 2.186 122.062 119.950 -0.123 0.000 2.453 130 F HA 0.279 4.845 4.527 0.064 0.000 0.358 130 F C 0.825 176.612 175.800 -0.022 0.000 1.129 130 F CA -0.502 57.458 58.000 -0.067 0.000 1.200 130 F CB 1.058 40.015 39.000 -0.071 0.000 1.431 130 F HN 0.512 nan 8.300 nan 0.000 0.503 131 L N 1.025 122.305 121.223 0.095 0.000 2.005 131 L HA -0.099 4.281 4.340 0.067 0.000 0.207 131 L C 1.757 178.686 176.870 0.098 0.000 1.072 131 L CA 2.165 57.058 54.840 0.089 0.000 0.744 131 L CB -0.413 41.691 42.059 0.075 0.000 0.895 131 L HN 0.334 nan 8.230 nan 0.000 0.433 132 D N -0.697 119.763 120.400 0.101 0.000 2.149 132 D HA -0.187 4.493 4.640 0.067 0.000 0.198 132 D C 2.112 178.465 176.300 0.089 0.000 0.990 132 D CA 1.337 55.392 54.000 0.091 0.000 0.839 132 D CB -0.172 40.679 40.800 0.084 0.000 0.948 132 D HN 0.317 nan 8.370 nan 0.000 0.460 133 L N 0.340 121.625 121.223 0.103 0.000 2.109 133 L HA 0.049 4.429 4.340 0.067 0.000 0.207 133 L C 2.012 178.912 176.870 0.050 0.000 1.086 133 L CA 1.487 56.366 54.840 0.065 0.000 0.760 133 L CB -0.748 41.337 42.059 0.043 0.000 0.910 133 L HN -0.022 nan 8.230 nan 0.000 0.437 134 A N -0.584 122.274 122.820 0.063 0.000 1.933 134 A HA -0.191 4.169 4.320 0.067 0.000 0.218 134 A C 2.038 179.633 177.584 0.019 0.000 1.175 134 A CA 1.667 53.714 52.037 0.015 0.000 0.628 134 A CB -0.721 18.288 19.000 0.016 0.000 0.814 134 A HN 0.560 nan 8.150 nan 0.000 0.444 135 N N -0.109 118.633 118.700 0.070 0.000 2.453 135 N HA -0.007 4.773 4.740 0.067 0.000 0.183 135 N C 1.458 177.047 175.510 0.132 0.000 1.041 135 N CA 1.229 54.349 53.050 0.117 0.000 0.900 135 N CB -0.160 38.403 38.487 0.128 0.000 0.961 135 N HN 0.521 nan 8.380 nan 0.000 0.443 136 A N -0.351 122.531 122.820 0.104 0.000 2.108 136 A HA 0.176 4.536 4.320 0.067 0.000 0.206 136 A C 1.829 179.490 177.584 0.128 0.000 1.212 136 A CA 0.222 52.333 52.037 0.124 0.000 0.843 136 A CB 0.130 19.186 19.000 0.093 0.000 0.902 136 A HN 0.081 nan 8.150 nan 0.000 0.477 137 N N 0.031 118.779 118.700 0.080 0.000 2.368 137 N HA 0.135 4.915 4.740 0.067 0.000 0.176 137 N C 0.266 175.861 175.510 0.141 0.000 1.021 137 N CA 0.346 53.452 53.050 0.092 0.000 0.888 137 N CB -0.196 38.305 38.487 0.024 0.000 0.995 137 N HN 0.388 nan 8.380 nan 0.000 0.437 138 L N 2.982 124.204 121.223 -0.002 0.000 2.410 138 L HA 0.229 4.609 4.340 0.067 0.000 0.273 138 L C -1.909 174.887 176.870 -0.123 0.000 1.152 138 L CA -1.505 53.242 54.840 -0.156 0.000 0.855 138 L CB 0.228 42.027 42.059 -0.433 0.000 1.129 138 L HN -0.016 nan 8.230 nan 0.000 0.463 139 P HA 0.201 nan 4.420 nan 0.000 0.275 139 P C -0.841 176.011 177.300 -0.746 0.000 1.227 139 P CA -0.391 62.514 63.100 -0.325 0.000 0.781 139 P CB 1.269 33.026 31.700 0.096 0.000 0.906 140 A N 4.668 126.511 122.820 -1.628 0.000 2.295 140 A HA 0.538 4.898 4.320 0.067 0.000 0.318 140 A C -1.464 175.533 177.584 -0.977 0.000 1.134 140 A CA -1.630 49.607 52.037 -1.333 0.000 0.827 140 A CB 0.205 18.136 19.000 -1.782 0.000 1.136 140 A HN 0.382 nan 8.150 nan 0.000 0.493 141 P HA -0.092 nan 4.420 nan 0.000 0.226 141 P C 0.578 177.881 177.300 0.004 0.000 1.153 141 P CA 1.106 64.077 63.100 -0.215 0.000 0.777 141 P CB -0.128 31.504 31.700 -0.114 0.000 0.794 142 F N -3.819 116.239 119.950 0.182 0.000 2.727 142 F HA 0.381 4.949 4.527 0.067 0.000 0.302 142 F C 0.641 176.682 175.800 0.401 0.000 1.097 142 F CA -1.605 56.567 58.000 0.288 0.000 1.330 142 F CB -1.219 37.946 39.000 0.275 0.000 1.084 142 F HN -0.363 nan 8.300 nan 0.000 0.578 143 F N 2.660 122.654 119.950 0.073 0.000 2.506 143 F HA 0.268 4.835 4.527 0.067 0.000 0.351 143 F C 1.377 177.267 175.800 0.150 0.000 1.136 143 F CA -1.285 56.789 58.000 0.124 0.000 1.298 143 F CB 0.546 39.570 39.000 0.039 0.000 1.145 143 F HN 0.078 nan 8.300 nan 0.000 0.593 144 T N 0.851 115.561 114.554 0.260 0.000 2.847 144 T HA 0.296 4.686 4.350 0.067 0.000 0.279 144 T C 1.501 176.288 174.700 0.144 0.000 0.984 144 T CA -0.828 61.378 62.100 0.177 0.000 0.988 144 T CB 0.835 69.766 68.868 0.105 0.000 1.040 144 T HN 0.591 nan 8.240 nan 0.000 0.528 145 L N 0.998 122.285 121.223 0.108 0.000 1.990 145 L HA -0.022 4.358 4.340 0.067 0.000 0.213 145 L C -0.558 176.346 176.870 0.058 0.000 1.072 145 L CA 1.810 56.696 54.840 0.077 0.000 0.755 145 L CB -1.235 40.856 42.059 0.053 0.000 0.889 145 L HN 0.569 nan 8.230 nan 0.000 0.432 146 P HA -0.198 nan 4.420 nan 0.000 0.216 146 P C 1.328 178.639 177.300 0.019 0.000 1.150 146 P CA 1.380 64.494 63.100 0.024 0.000 0.837 146 P CB 0.034 31.740 31.700 0.011 0.000 0.786 147 Q N -1.001 118.795 119.800 -0.006 0.000 2.119 147 Q HA -0.069 4.311 4.340 0.067 0.000 0.201 147 Q C 2.115 178.176 176.000 0.103 0.000 0.972 147 Q CA 1.029 56.771 55.803 -0.102 0.000 0.847 147 Q CB -0.579 27.934 28.738 -0.375 0.000 0.903 147 Q HN 0.254 nan 8.270 nan 0.000 0.433 148 L N 0.195 121.544 121.223 0.210 0.000 2.093 148 L HA -0.185 4.195 4.340 0.067 0.000 0.208 148 L C 2.150 179.121 176.870 0.168 0.000 1.085 148 L CA 1.140 56.141 54.840 0.267 0.000 0.755 148 L CB -0.204 41.932 42.059 0.128 0.000 0.904 148 L HN 0.103 nan 8.230 nan 0.000 0.435 149 K N -0.195 120.260 120.400 0.092 0.000 2.057 149 K HA -0.151 4.209 4.320 0.067 0.000 0.206 149 K C 1.708 178.403 176.600 0.158 0.000 1.050 149 K CA 1.359 57.697 56.287 0.085 0.000 0.935 149 K CB -0.083 32.445 32.500 0.047 0.000 0.715 149 K HN 0.224 nan 8.250 nan 0.000 0.439 150 D N 0.075 120.555 120.400 0.133 0.000 2.117 150 D HA -0.138 4.542 4.640 0.067 0.000 0.197 150 D C 1.927 178.343 176.300 0.193 0.000 0.987 150 D CA 1.027 55.099 54.000 0.119 0.000 0.829 150 D CB -0.345 40.489 40.800 0.055 0.000 0.961 150 D HN 0.005 nan 8.370 nan 0.000 0.460 151 S N -0.667 115.220 115.700 0.310 0.000 2.370 151 S HA -0.161 4.349 4.470 0.067 0.000 0.226 151 S C 1.819 176.694 174.600 0.458 0.000 1.033 151 S CA 0.852 59.312 58.200 0.435 0.000 1.011 151 S CB -0.269 63.325 63.200 0.656 0.000 0.852 151 S HN 0.067 nan 8.310 nan 0.000 0.457 152 F N 1.612 121.709 119.950 0.245 0.000 2.187 152 F HA 0.273 4.840 4.527 0.068 0.000 0.295 152 F C 2.545 178.360 175.800 0.024 0.000 1.091 152 F CA 0.944 59.066 58.000 0.203 0.000 1.308 152 F CB -0.668 38.488 39.000 0.259 0.000 1.030 152 F HN 0.161 nan 8.300 nan 0.000 0.487 153 R N 0.561 121.199 120.500 0.230 0.000 2.120 153 R HA -0.215 4.165 4.340 0.067 0.000 0.234 153 R C 1.998 178.306 176.300 0.013 0.000 1.123 153 R CA 1.595 57.755 56.100 0.099 0.000 0.975 153 R CB -0.514 29.841 30.300 0.090 0.000 0.866 153 R HN 0.251 nan 8.270 nan 0.000 0.446 154 N N 0.193 118.898 118.700 0.008 0.000 2.272 154 N HA -0.144 4.636 4.740 0.067 0.000 0.185 154 N C 1.336 176.758 175.510 -0.146 0.000 1.014 154 N CA 1.716 54.737 53.050 -0.049 0.000 0.870 154 N CB 0.126 38.603 38.487 -0.016 0.000 0.975 154 N HN 0.215 nan 8.380 nan 0.000 0.433 155 V N -4.605 115.149 119.914 -0.266 0.000 3.483 155 V HA 0.600 4.760 4.120 0.067 0.000 0.301 155 V C 1.191 177.132 176.094 -0.254 0.000 1.389 155 V CA 0.274 62.353 62.300 -0.367 0.000 1.101 155 V CB -0.113 31.251 31.823 -0.765 0.000 0.971 155 V HN 0.275 nan 8.190 nan 0.000 0.434 156 G N 1.025 109.737 108.800 -0.147 0.000 2.195 156 G HA2 -0.194 3.806 3.960 0.067 0.000 0.224 156 G HA3 -0.194 3.806 3.960 0.067 0.000 0.224 156 G C -0.023 174.857 174.900 -0.032 0.000 0.990 156 G CA 0.015 45.065 45.100 -0.082 0.000 0.639 156 G HN 0.520 nan 8.290 nan 0.000 0.514 157 L N 2.588 123.804 121.223 -0.012 0.000 2.397 157 L HA 0.317 4.697 4.340 0.067 0.000 0.263 157 L C 1.098 178.067 176.870 0.164 0.000 1.136 157 L CA -0.371 54.528 54.840 0.099 0.000 1.019 157 L CB 0.292 42.455 42.059 0.172 0.000 1.352 157 L HN 0.334 nan 8.230 nan 0.000 0.420 158 N N 1.396 120.156 118.700 0.100 0.000 2.313 158 N HA 0.011 4.791 4.740 0.067 0.000 0.207 158 N C 0.242 175.804 175.510 0.086 0.000 1.141 158 N CA -0.169 52.936 53.050 0.092 0.000 0.830 158 N CB 0.225 38.744 38.487 0.052 0.000 1.008 158 N HN 0.413 nan 8.380 nan 0.000 0.481 159 R N -0.596 119.967 120.500 0.105 0.000 2.604 159 R HA 0.377 4.757 4.340 0.067 0.000 0.287 159 R C 0.647 177.003 176.300 0.092 0.000 0.970 159 R CA -0.587 55.564 56.100 0.085 0.000 0.946 159 R CB 1.290 31.639 30.300 0.081 0.000 1.127 159 R HN -0.056 nan 8.270 nan 0.000 0.473 160 S N 0.468 116.204 115.700 0.060 0.000 2.399 160 S HA -0.162 4.348 4.470 0.067 0.000 0.231 160 S C 1.799 176.442 174.600 0.071 0.000 1.022 160 S CA 1.794 60.020 58.200 0.042 0.000 0.983 160 S CB -0.060 63.148 63.200 0.012 0.000 0.803 160 S HN 0.784 nan 8.310 nan 0.000 0.480 161 S N 1.953 117.713 115.700 0.100 0.000 2.399 161 S HA -0.136 4.374 4.470 0.067 0.000 0.231 161 S C 1.328 176.063 174.600 0.225 0.000 1.022 161 S CA 1.066 59.372 58.200 0.177 0.000 0.983 161 S CB -0.482 62.827 63.200 0.182 0.000 0.803 161 S HN 0.371 nan 8.310 nan 0.000 0.480 162 D N 1.710 122.226 120.400 0.192 0.000 2.092 162 D HA -0.055 4.625 4.640 0.067 0.000 0.193 162 D C 1.928 178.405 176.300 0.294 0.000 0.994 162 D CA 1.075 55.226 54.000 0.252 0.000 0.828 162 D CB -0.547 40.435 40.800 0.303 0.000 0.963 162 D HN 0.353 nan 8.370 nan 0.000 0.450 163 L N 0.867 122.163 121.223 0.121 0.000 1.994 163 L HA -0.153 4.227 4.340 0.067 0.000 0.208 163 L C 2.328 179.194 176.870 -0.006 0.000 1.071 163 L CA 1.412 56.107 54.840 -0.242 0.000 0.745 163 L CB -0.548 41.274 42.059 -0.396 0.000 0.892 163 L HN -0.122 nan 8.230 nan 0.000 0.431 164 V N 0.128 120.124 119.914 0.137 0.000 2.343 164 V HA -0.265 3.895 4.120 0.067 0.000 0.247 164 V C 2.778 179.197 176.094 0.543 0.000 1.051 164 V CA 1.637 64.124 62.300 0.312 0.000 1.036 164 V CB -1.600 30.368 31.823 0.242 0.000 0.654 164 V HN 0.603 nan 8.190 nan 0.000 0.451 165 A N -0.064 123.092 122.820 0.559 0.000 1.855 165 A HA -0.115 4.245 4.320 0.067 0.000 0.215 165 A C 2.217 180.145 177.584 0.574 0.000 1.191 165 A CA 1.711 54.118 52.037 0.617 0.000 0.613 165 A CB -0.599 18.642 19.000 0.401 0.000 0.829 165 A HN 0.481 nan 8.150 nan 0.000 0.442 166 L N -0.190 121.236 121.223 0.338 0.000 2.191 166 L HA -0.132 4.248 4.340 0.067 0.000 0.212 166 L C 2.576 179.491 176.870 0.074 0.000 1.103 166 L CA 1.205 56.179 54.840 0.223 0.000 0.769 166 L CB -0.349 41.800 42.059 0.151 0.000 0.908 166 L HN 0.301 nan 8.230 nan 0.000 0.438 167 S N 0.080 115.781 115.700 0.002 0.000 2.474 167 S HA -0.085 4.425 4.470 0.067 0.000 0.235 167 S C 1.906 176.096 174.600 -0.683 0.000 0.997 167 S CA 0.918 58.934 58.200 -0.306 0.000 0.949 167 S CB -0.290 62.859 63.200 -0.085 0.000 0.766 167 S HN 0.617 nan 8.310 nan 0.000 0.517 168 G N 0.945 109.563 108.800 -0.302 0.000 2.708 168 G HA2 0.034 4.034 3.960 0.067 0.000 0.210 168 G HA3 0.034 4.034 3.960 0.067 0.000 0.210 168 G C 1.199 175.789 174.900 -0.517 0.000 1.141 168 G CA 0.545 45.298 45.100 -0.578 0.000 0.788 168 G HN 0.544 nan 8.290 nan 0.000 0.531 169 G N -0.572 108.074 108.800 -0.256 0.000 2.559 169 G HA2 -0.095 3.905 3.960 0.067 0.000 0.216 169 G HA3 -0.095 3.905 3.960 0.067 0.000 0.216 169 G C 1.072 176.002 174.900 0.050 0.000 1.126 169 G CA 0.140 45.250 45.100 0.017 0.000 0.778 169 G HN 0.674 nan 8.290 nan 0.000 0.543 170 H N -0.530 118.326 119.070 -0.356 0.000 2.592 170 H HA 0.130 4.726 4.556 0.066 0.000 0.291 170 H C 2.023 177.256 175.328 -0.159 0.000 1.052 170 H CA 0.167 56.084 56.048 -0.218 0.000 1.175 170 H CB 0.518 30.133 29.762 -0.246 0.000 1.378 170 H HN 0.242 nan 8.280 nan 0.000 0.576 171 T N 0.647 115.097 114.554 -0.173 0.000 3.088 171 T HA -0.016 4.374 4.350 0.067 0.000 0.259 171 T C -0.149 174.580 174.700 0.049 0.000 1.122 171 T CA 0.226 62.205 62.100 -0.202 0.000 1.095 171 T CB -0.007 68.493 68.868 -0.613 0.000 0.930 171 T HN 0.322 nan 8.240 nan 0.000 0.508 172 F N -1.431 118.494 119.950 -0.042 0.000 2.754 172 F HA 0.734 5.300 4.527 0.065 0.000 0.320 172 F C 0.103 175.922 175.800 0.030 0.000 1.156 172 F CA -1.880 56.129 58.000 0.015 0.000 0.950 172 F CB 0.770 39.804 39.000 0.057 0.000 1.388 172 F HN 0.129 nan 8.300 nan 0.000 0.485 173 G N 1.281 110.072 108.800 -0.015 0.000 2.655 173 G HA2 0.180 4.180 3.960 0.067 0.000 0.680 173 G HA3 0.180 4.180 3.960 0.067 0.000 0.680 173 G C -1.653 173.222 174.900 -0.042 0.000 1.302 173 G CA -0.686 44.330 45.100 -0.139 0.000 0.872 173 G HN 0.832 nan 8.290 nan 0.000 0.540 174 K N -0.241 120.126 120.400 -0.056 0.000 2.352 174 K HA 0.688 5.048 4.320 0.067 0.000 0.240 174 K C -0.358 176.231 176.600 -0.019 0.000 1.017 174 K CA -0.999 55.273 56.287 -0.024 0.000 0.851 174 K CB 2.312 34.804 32.500 -0.013 0.000 1.261 174 K HN 0.808 nan 8.250 nan 0.000 0.451 175 N N 0.478 119.186 118.700 0.013 0.000 2.287 175 N HA 0.086 4.866 4.740 0.067 0.000 0.289 175 N C -1.480 174.092 175.510 0.104 0.000 1.066 175 N CA -0.384 52.705 53.050 0.065 0.000 0.841 175 N CB 1.637 40.140 38.487 0.026 0.000 1.599 175 N HN 0.330 nan 8.380 nan 0.000 0.476 176 Q N 1.784 121.694 119.800 0.183 0.000 2.327 176 Q HA 0.186 4.566 4.340 0.067 0.000 0.254 176 Q C 0.663 176.669 176.000 0.009 0.000 0.952 176 Q CA -0.528 55.311 55.803 0.060 0.000 0.884 176 Q CB 1.044 29.762 28.738 -0.034 0.000 1.224 176 Q HN 0.749 nan 8.270 nan 0.000 0.422 177 c N 1.676 120.261 118.600 -0.024 0.000 2.391 177 c HA -0.225 4.385 4.570 0.067 0.000 0.276 177 c C 2.495 176.557 174.090 -0.047 0.000 1.217 177 c CA 1.465 57.785 56.329 -0.014 0.000 1.766 177 c CB -1.152 41.356 42.510 -0.004 0.000 2.046 177 c HN 0.970 nan 8.230 nan 0.000 0.475 178 R N 0.199 120.591 120.500 -0.180 0.000 2.139 178 R HA -0.178 4.202 4.340 0.067 0.000 0.243 178 R C 1.461 177.625 176.300 -0.226 0.000 1.145 178 R CA 2.120 58.059 56.100 -0.268 0.000 0.976 178 R CB -0.851 29.169 30.300 -0.466 0.000 0.866 178 R HN 0.420 nan 8.270 nan 0.000 0.449 179 F N 1.315 121.324 119.950 0.098 0.000 2.811 179 F HA 0.223 4.790 4.527 0.067 0.000 0.301 179 F C 1.717 177.585 175.800 0.113 0.000 1.151 179 F CA -0.119 57.952 58.000 0.117 0.000 1.412 179 F CB 0.146 39.188 39.000 0.072 0.000 1.113 179 F HN 0.138 nan 8.300 nan 0.000 0.579 180 I N -5.330 115.356 120.570 0.194 0.000 4.338 180 I HA 0.102 4.311 4.170 0.067 0.000 0.329 180 I C 1.587 177.761 176.117 0.095 0.000 1.378 180 I CA -0.000 61.377 61.300 0.128 0.000 1.170 180 I CB -0.069 37.957 38.000 0.042 0.000 1.206 180 I HN -0.209 nan 8.210 nan 0.000 0.432 181 M N 2.789 122.466 119.600 0.128 0.000 2.106 181 M HA -0.192 4.328 4.480 0.067 0.000 0.259 181 M C 1.961 178.385 176.300 0.207 0.000 1.068 181 M CA 2.229 57.639 55.300 0.185 0.000 1.100 181 M CB -1.162 31.547 32.600 0.181 0.000 1.351 181 M HN 0.582 nan 8.290 nan 0.000 0.404 182 D N -0.271 120.256 120.400 0.212 0.000 2.144 182 D HA -0.189 4.491 4.640 0.067 0.000 0.199 182 D C 1.910 178.378 176.300 0.281 0.000 0.984 182 D CA 1.263 55.419 54.000 0.260 0.000 0.834 182 D CB -0.737 40.238 40.800 0.291 0.000 0.955 182 D HN 0.378 nan 8.370 nan 0.000 0.465 183 R N -0.673 119.933 120.500 0.176 0.000 2.148 183 R HA 0.008 4.388 4.340 0.067 0.000 0.227 183 R C 1.867 178.080 176.300 -0.144 0.000 1.103 183 R CA 0.460 56.524 56.100 -0.060 0.000 0.983 183 R CB -0.070 30.135 30.300 -0.159 0.000 0.874 183 R HN 0.197 nan 8.270 nan 0.000 0.451 184 L N -1.589 119.515 121.223 -0.198 0.000 2.168 184 L HA -0.017 4.363 4.340 0.067 0.000 0.203 184 L C 1.252 177.745 176.870 -0.628 0.000 1.078 184 L CA 1.688 56.217 54.840 -0.518 0.000 0.780 184 L CB -0.302 41.269 42.059 -0.813 0.000 0.939 184 L HN 0.100 nan 8.230 nan 0.000 0.451 185 Y N -2.873 117.454 120.300 0.045 0.000 2.512 185 Y HA 0.317 4.907 4.550 0.066 0.000 0.268 185 Y C 0.686 176.626 175.900 0.067 0.000 1.102 185 Y CA -0.693 57.434 58.100 0.045 0.000 1.261 185 Y CB 0.390 38.868 38.460 0.030 0.000 1.250 185 Y HN 0.110 nan 8.280 nan 0.000 0.506 186 N N 0.132 118.970 118.700 0.231 0.000 2.839 186 N HA 0.071 4.851 4.740 0.067 0.000 0.230 186 N C -1.969 173.666 175.510 0.208 0.000 1.388 186 N CA -0.317 52.843 53.050 0.183 0.000 0.747 186 N CB -0.209 38.361 38.487 0.139 0.000 1.411 186 N HN -0.004 nan 8.380 nan 0.000 0.556 187 F N 2.641 122.621 119.950 0.050 0.000 2.420 187 F HA 0.375 4.942 4.527 0.066 0.000 0.352 187 F C 1.075 176.902 175.800 0.045 0.000 1.108 187 F CA 0.261 58.290 58.000 0.049 0.000 1.162 187 F CB 0.690 39.715 39.000 0.041 0.000 1.118 187 F HN 0.495 nan 8.300 nan 0.000 0.510 188 S N 5.058 120.427 115.700 -0.552 0.000 3.641 188 S HA -0.277 4.233 4.470 0.067 0.000 0.346 188 S C 0.346 174.848 174.600 -0.163 0.000 1.074 188 S CA 0.883 58.827 58.200 -0.425 0.000 1.026 188 S CB -1.621 61.282 63.200 -0.493 0.000 0.908 188 S HN 0.932 nan 8.310 nan 0.000 0.479 189 N N -2.140 116.506 118.700 -0.090 0.000 2.741 189 N HA -0.218 4.562 4.740 0.067 0.000 0.251 189 N C 0.751 176.257 175.510 -0.008 0.000 1.112 189 N CA 1.578 54.606 53.050 -0.037 0.000 0.750 189 N CB -2.031 36.428 38.487 -0.047 0.000 1.119 189 N HN 0.941 nan 8.380 nan 0.000 0.561 190 T N -4.297 110.266 114.554 0.015 0.000 3.044 190 T HA 0.361 4.751 4.350 0.067 0.000 0.250 190 T C 1.536 176.269 174.700 0.056 0.000 1.081 190 T CA 1.263 63.387 62.100 0.040 0.000 1.040 190 T CB 0.557 69.466 68.868 0.067 0.000 0.962 190 T HN 0.669 nan 8.240 nan 0.000 0.506 191 G N 1.191 110.031 108.800 0.067 0.000 2.184 191 G HA2 -0.209 3.791 3.960 0.067 0.000 0.264 191 G HA3 -0.209 3.791 3.960 0.067 0.000 0.264 191 G C -0.118 174.837 174.900 0.091 0.000 0.975 191 G CA 0.546 45.690 45.100 0.074 0.000 0.642 191 G HN 0.652 nan 8.290 nan 0.000 0.536 192 L N 0.844 122.129 121.223 0.104 0.000 2.333 192 L HA 0.603 4.983 4.340 0.067 0.000 0.263 192 L C -1.931 175.011 176.870 0.121 0.000 1.014 192 L CA -2.731 52.168 54.840 0.098 0.000 0.820 192 L CB 2.325 44.432 42.059 0.080 0.000 1.352 192 L HN -0.140 nan 8.230 nan 0.000 0.421 193 P HA -0.011 nan 4.420 nan 0.000 0.273 193 P C -1.067 176.231 177.300 -0.003 0.000 1.250 193 P CA -0.309 62.797 63.100 0.009 0.000 0.793 193 P CB 0.520 32.172 31.700 -0.080 0.000 1.011 194 D N 1.279 121.566 120.400 -0.189 0.000 2.401 194 D HA 0.014 4.694 4.640 0.067 0.000 0.254 194 D C -1.161 175.018 176.300 -0.201 0.000 1.192 194 D CA -1.724 52.008 54.000 -0.447 0.000 0.885 194 D CB 0.314 40.573 40.800 -0.902 0.000 1.147 194 D HN 0.174 nan 8.370 nan 0.000 0.478 195 P HA -0.081 nan 4.420 nan 0.000 0.230 195 P C 0.803 178.079 177.300 -0.041 0.000 1.158 195 P CA 0.807 63.889 63.100 -0.031 0.000 0.769 195 P CB -0.033 31.680 31.700 0.023 0.000 0.807 196 T N -3.642 110.865 114.554 -0.079 0.000 3.107 196 T HA 0.200 4.590 4.350 0.067 0.000 0.249 196 T C 0.498 175.169 174.700 -0.048 0.000 1.096 196 T CA -0.371 61.704 62.100 -0.041 0.000 1.012 196 T CB -0.440 68.412 68.868 -0.026 0.000 0.977 196 T HN -0.092 nan 8.240 nan 0.000 0.527 197 L N 3.068 124.241 121.223 -0.083 0.000 2.275 197 L HA 0.448 4.828 4.340 0.067 0.000 0.288 197 L C -0.050 176.811 176.870 -0.016 0.000 1.046 197 L CA -0.945 53.860 54.840 -0.058 0.000 0.805 197 L CB 0.928 42.911 42.059 -0.127 0.000 1.193 197 L HN 0.132 nan 8.230 nan 0.000 0.426 198 N N 2.452 121.176 118.700 0.039 0.000 2.359 198 N HA -0.117 4.663 4.740 0.067 0.000 0.261 198 N C 0.967 176.504 175.510 0.046 0.000 1.267 198 N CA 0.896 53.974 53.050 0.047 0.000 0.864 198 N CB 1.082 39.608 38.487 0.065 0.000 1.063 198 N HN 0.903 nan 8.380 nan 0.000 0.474 199 T N 0.341 114.905 114.554 0.017 0.000 2.720 199 T HA -0.224 4.166 4.350 0.067 0.000 0.268 199 T C 1.890 176.602 174.700 0.019 0.000 1.037 199 T CA 2.141 64.244 62.100 0.005 0.000 1.144 199 T CB -0.802 68.067 68.868 0.001 0.000 0.864 199 T HN 0.668 nan 8.240 nan 0.000 0.444 200 T N -0.998 113.579 114.554 0.039 0.000 2.777 200 T HA -0.130 4.260 4.350 0.067 0.000 0.266 200 T C 1.844 176.607 174.700 0.104 0.000 1.040 200 T CA 0.996 63.126 62.100 0.049 0.000 1.141 200 T CB -0.945 67.944 68.868 0.035 0.000 0.868 200 T HN 0.336 nan 8.240 nan 0.000 0.444 201 Y N 2.168 122.440 120.300 -0.048 0.000 2.274 201 Y HA 0.116 4.706 4.550 0.066 0.000 0.290 201 Y C 2.158 178.022 175.900 -0.060 0.000 1.145 201 Y CA 0.232 58.300 58.100 -0.053 0.000 1.203 201 Y CB -0.852 37.571 38.460 -0.063 0.000 0.984 201 Y HN 0.277 nan 8.280 nan 0.000 0.533 202 L N 0.231 121.423 121.223 -0.051 0.000 2.083 202 L HA -0.212 4.168 4.340 0.067 0.000 0.209 202 L C 2.063 178.850 176.870 -0.138 0.000 1.083 202 L CA 1.822 56.563 54.840 -0.165 0.000 0.752 202 L CB -0.713 41.275 42.059 -0.120 0.000 0.899 202 L HN 0.089 nan 8.230 nan 0.000 0.433 203 Q N -0.528 119.238 119.800 -0.056 0.000 2.079 203 Q HA -0.123 4.256 4.340 0.067 0.000 0.200 203 Q C 2.265 178.247 176.000 -0.028 0.000 0.974 203 Q CA 2.181 57.965 55.803 -0.030 0.000 0.840 203 Q CB -0.940 27.799 28.738 0.001 0.000 0.898 203 Q HN 0.544 nan 8.270 nan 0.000 0.430 204 T N 1.691 116.239 114.554 -0.010 0.000 2.708 204 T HA -0.081 4.309 4.350 0.067 0.000 0.266 204 T C 2.010 176.672 174.700 -0.062 0.000 1.037 204 T CA 0.989 63.093 62.100 0.007 0.000 1.146 204 T CB -0.265 68.670 68.868 0.110 0.000 0.865 204 T HN 0.165 nan 8.240 nan 0.000 0.435 205 L N 0.228 121.337 121.223 -0.190 0.000 2.046 205 L HA -0.046 4.334 4.340 0.067 0.000 0.208 205 L C 2.854 179.648 176.870 -0.127 0.000 1.077 205 L CA 1.311 56.015 54.840 -0.227 0.000 0.747 205 L CB -0.482 41.334 42.059 -0.405 0.000 0.896 205 L HN 0.129 nan 8.230 nan 0.000 0.432 206 R N -0.098 120.329 120.500 -0.122 0.000 2.152 206 R HA -0.098 4.282 4.340 0.067 0.000 0.232 206 R C 2.309 178.643 176.300 0.056 0.000 1.117 206 R CA 1.034 57.118 56.100 -0.026 0.000 0.981 206 R CB -0.437 29.842 30.300 -0.035 0.000 0.870 206 R HN 0.438 nan 8.270 nan 0.000 0.451 207 G N 0.354 109.163 108.800 0.015 0.000 2.403 207 G HA2 -0.164 3.836 3.960 0.067 0.000 0.216 207 G HA3 -0.164 3.836 3.960 0.067 0.000 0.216 207 G C 1.332 176.247 174.900 0.025 0.000 1.154 207 G CA 0.186 45.302 45.100 0.027 0.000 0.784 207 G HN 0.138 nan 8.290 nan 0.000 0.538 208 L N -0.226 121.004 121.223 0.010 0.000 2.179 208 L HA 0.136 4.516 4.340 0.067 0.000 0.208 208 L C 0.600 177.483 176.870 0.022 0.000 1.096 208 L CA 0.219 55.066 54.840 0.010 0.000 0.779 208 L CB 0.159 42.215 42.059 -0.004 0.000 0.922 208 L HN 0.118 nan 8.230 nan 0.000 0.443 209 c N 0.652 119.276 118.600 0.040 0.000 2.787 209 c HA 0.385 4.995 4.570 0.067 0.000 0.265 209 c C -2.205 171.989 174.090 0.174 0.000 1.190 209 c CA -1.706 54.671 56.329 0.079 0.000 1.616 209 c CB -0.412 42.139 42.510 0.068 0.000 1.732 209 c HN 0.059 nan 8.230 nan 0.000 0.433 210 P HA 0.085 nan 4.420 nan 0.000 0.272 210 P C 1.062 178.337 177.300 -0.041 0.000 1.223 210 P CA -0.264 62.886 63.100 0.084 0.000 0.784 210 P CB 0.625 32.341 31.700 0.026 0.000 0.923 211 L N 2.285 123.340 121.223 -0.281 0.000 2.051 211 L HA -0.208 4.172 4.340 0.067 0.000 0.214 211 L C 1.102 177.836 176.870 -0.227 0.000 1.076 211 L CA 2.129 56.668 54.840 -0.501 0.000 0.758 211 L CB -0.894 40.820 42.059 -0.575 0.000 0.890 211 L HN 0.378 nan 8.230 nan 0.000 0.433 212 N N -0.823 117.796 118.700 -0.135 0.000 2.234 212 N HA 0.189 4.969 4.740 0.067 0.000 0.227 212 N C 0.676 176.156 175.510 -0.050 0.000 1.151 212 N CA 0.643 53.643 53.050 -0.083 0.000 0.865 212 N CB 0.271 38.717 38.487 -0.069 0.000 1.066 212 N HN 0.346 nan 8.380 nan 0.000 0.515 213 G N 0.747 109.523 108.800 -0.039 0.000 2.516 213 G HA2 -0.013 3.987 3.960 0.067 0.000 0.276 213 G HA3 -0.013 3.987 3.960 0.067 0.000 0.276 213 G C 0.131 175.022 174.900 -0.015 0.000 1.390 213 G CA -0.298 44.792 45.100 -0.018 0.000 1.050 213 G HN 0.155 nan 8.290 nan 0.000 0.519 214 N N -0.101 118.594 118.700 -0.009 0.000 2.411 214 N HA 0.111 4.891 4.740 0.067 0.000 0.259 214 N C 1.423 176.923 175.510 -0.016 0.000 1.103 214 N CA -0.154 52.889 53.050 -0.012 0.000 0.954 214 N CB 0.665 39.148 38.487 -0.007 0.000 1.085 214 N HN 0.310 nan 8.380 nan 0.000 0.485 215 L N 1.713 122.918 121.223 -0.029 0.000 2.376 215 L HA -0.029 4.351 4.340 0.067 0.000 0.219 215 L C 1.375 178.202 176.870 -0.072 0.000 1.133 215 L CA 0.591 55.400 54.840 -0.052 0.000 0.816 215 L CB -0.095 41.923 42.059 -0.069 0.000 0.933 215 L HN 0.480 nan 8.230 nan 0.000 0.449 216 S N -0.227 115.447 115.700 -0.044 0.000 2.575 216 S HA 0.236 4.746 4.470 0.067 0.000 0.215 216 S C 1.017 175.609 174.600 -0.013 0.000 0.966 216 S CA -0.121 58.059 58.200 -0.033 0.000 0.911 216 S CB 0.002 63.194 63.200 -0.013 0.000 0.780 216 S HN 0.350 nan 8.310 nan 0.000 0.514 217 A N 1.670 124.483 122.820 -0.011 0.000 2.498 217 A HA 0.415 4.775 4.320 0.067 0.000 0.239 217 A C 0.012 177.599 177.584 0.004 0.000 1.068 217 A CA 0.084 52.120 52.037 -0.000 0.000 0.766 217 A CB -0.002 18.999 19.000 0.002 0.000 1.003 217 A HN 0.464 nan 8.150 nan 0.000 0.497 218 L N 2.549 123.778 121.223 0.010 0.000 2.325 218 L HA 0.582 4.962 4.340 0.067 0.000 0.279 218 L C -0.355 176.525 176.870 0.017 0.000 1.054 218 L CA -0.684 54.166 54.840 0.016 0.000 0.804 218 L CB 1.500 43.567 42.059 0.014 0.000 1.200 218 L HN 0.437 nan 8.230 nan 0.000 0.436 219 V N 0.626 120.552 119.914 0.020 0.000 2.823 219 V HA 0.303 4.463 4.120 0.067 0.000 0.312 219 V C -0.694 175.417 176.094 0.028 0.000 1.072 219 V CA -0.924 61.389 62.300 0.023 0.000 0.937 219 V CB 2.398 34.228 31.823 0.013 0.000 1.013 219 V HN 0.608 nan 8.190 nan 0.000 0.430 220 D N 2.877 123.302 120.400 0.043 0.000 2.390 220 D HA 0.189 4.869 4.640 0.067 0.000 0.249 220 D C 0.890 177.225 176.300 0.059 0.000 1.144 220 D CA -0.246 53.783 54.000 0.048 0.000 0.880 220 D CB 1.395 42.230 40.800 0.057 0.000 1.182 220 D HN 0.300 nan 8.370 nan 0.000 0.451 221 M N 0.724 120.351 119.600 0.044 0.000 2.132 221 M HA -0.122 4.398 4.480 0.067 0.000 0.263 221 M C 0.515 176.871 176.300 0.093 0.000 1.065 221 M CA 1.253 56.577 55.300 0.041 0.000 1.122 221 M CB -0.295 32.314 32.600 0.015 0.000 1.365 221 M HN 0.274 nan 8.290 nan 0.000 0.411 222 D N 0.956 121.408 120.400 0.088 0.000 2.453 222 D HA 0.228 4.908 4.640 0.067 0.000 0.238 222 D C 0.973 177.287 176.300 0.023 0.000 1.088 222 D CA -0.190 53.843 54.000 0.055 0.000 0.854 222 D CB 0.833 41.665 40.800 0.053 0.000 1.076 222 D HN 0.253 nan 8.370 nan 0.000 0.533 223 L N 1.939 123.153 121.223 -0.015 0.000 2.456 223 L HA 0.111 4.491 4.340 0.067 0.000 0.224 223 L C 1.644 178.477 176.870 -0.062 0.000 1.148 223 L CA 0.521 55.338 54.840 -0.039 0.000 0.825 223 L CB 0.099 42.073 42.059 -0.142 0.000 0.937 223 L HN 0.141 nan 8.230 nan 0.000 0.450 224 R N 0.760 121.218 120.500 -0.071 0.000 2.055 224 R HA 0.087 4.467 4.340 0.067 0.000 0.221 224 R C 0.373 176.657 176.300 -0.027 0.000 1.154 224 R CA 1.397 57.459 56.100 -0.064 0.000 0.975 224 R CB -0.047 30.202 30.300 -0.084 0.000 0.869 224 R HN 0.533 nan 8.270 nan 0.000 0.437 225 T N -1.482 113.064 114.554 -0.012 0.000 3.226 225 T HA 0.296 4.686 4.350 0.067 0.000 0.378 225 T C -2.482 172.244 174.700 0.044 0.000 1.380 225 T CA -1.796 60.313 62.100 0.015 0.000 1.396 225 T CB 1.604 70.480 68.868 0.013 0.000 1.044 225 T HN -0.146 nan 8.240 nan 0.000 0.586 226 P HA -0.137 nan 4.420 nan 0.000 0.218 226 P C 1.451 178.831 177.300 0.134 0.000 1.146 226 P CA 1.418 64.566 63.100 0.080 0.000 0.820 226 P CB 0.035 31.769 31.700 0.057 0.000 0.778 227 T N -6.084 108.552 114.554 0.137 0.000 3.043 227 T HA 0.297 4.687 4.350 0.067 0.000 0.272 227 T C 0.398 175.243 174.700 0.243 0.000 0.990 227 T CA -0.229 61.991 62.100 0.200 0.000 0.897 227 T CB -0.399 68.546 68.868 0.127 0.000 1.111 227 T HN -0.103 nan 8.240 nan 0.000 0.529 228 I N 1.930 122.596 120.570 0.161 0.000 2.359 228 I HA 0.430 4.640 4.170 0.067 0.000 0.294 228 I C -0.691 175.455 176.117 0.048 0.000 0.987 228 I CA -1.318 60.057 61.300 0.126 0.000 1.225 228 I CB 1.468 39.521 38.000 0.088 0.000 1.366 228 I HN 0.112 nan 8.210 nan 0.000 0.466 229 F N 7.652 127.519 119.950 -0.140 0.000 2.439 229 F HA 0.214 4.783 4.527 0.070 0.000 0.356 229 F C -0.046 175.754 175.800 -0.001 0.000 1.161 229 F CA -0.129 57.677 58.000 -0.324 0.000 1.151 229 F CB -0.290 38.382 39.000 -0.547 0.000 1.222 229 F HN 0.565 nan 8.300 nan 0.000 0.558 230 D N 2.358 122.678 120.400 -0.133 0.000 2.812 230 D HA 0.162 4.842 4.640 0.067 0.000 0.318 230 D C -0.174 176.141 176.300 0.025 0.000 1.234 230 D CA -0.750 53.326 54.000 0.126 0.000 0.989 230 D CB 0.153 40.995 40.800 0.070 0.000 1.442 230 D HN 0.225 nan 8.370 nan 0.000 0.537 231 N N -0.461 118.268 118.700 0.048 0.000 2.370 231 N HA -0.043 4.737 4.740 0.067 0.000 0.198 231 N C 0.548 176.026 175.510 -0.054 0.000 1.156 231 N CA -0.088 52.928 53.050 -0.057 0.000 0.839 231 N CB 0.041 38.532 38.487 0.005 0.000 0.989 231 N HN 0.187 nan 8.380 nan 0.000 0.468 232 K N 0.388 120.737 120.400 -0.085 0.000 2.211 232 K HA -0.170 4.190 4.320 0.067 0.000 0.204 232 K C 1.294 177.804 176.600 -0.150 0.000 1.047 232 K CA 0.626 56.855 56.287 -0.097 0.000 0.935 232 K CB -0.711 31.740 32.500 -0.082 0.000 0.728 232 K HN 0.419 nan 8.250 nan 0.000 0.452 233 Y N 0.750 120.831 120.300 -0.365 0.000 2.193 233 Y HA -0.319 4.272 4.550 0.068 0.000 0.285 233 Y C 1.765 177.346 175.900 -0.530 0.000 1.166 233 Y CA 1.647 59.456 58.100 -0.485 0.000 1.181 233 Y CB -0.390 37.649 38.460 -0.703 0.000 0.976 233 Y HN 0.016 nan 8.280 nan 0.000 0.520 234 Y N -1.311 118.822 120.300 -0.278 0.000 2.337 234 Y HA -0.119 4.470 4.550 0.066 0.000 0.293 234 Y C 2.525 178.222 175.900 -0.337 0.000 1.123 234 Y CA 1.259 59.164 58.100 -0.325 0.000 1.201 234 Y CB -0.849 37.513 38.460 -0.163 0.000 1.011 234 Y HN -0.032 nan 8.280 nan 0.000 0.545 235 V N 0.566 120.392 119.914 -0.148 0.000 2.343 235 V HA -0.299 3.861 4.120 0.067 0.000 0.247 235 V C 1.886 177.814 176.094 -0.276 0.000 1.051 235 V CA 1.943 64.132 62.300 -0.185 0.000 1.036 235 V CB -0.588 31.153 31.823 -0.138 0.000 0.654 235 V HN 0.454 nan 8.190 nan 0.000 0.451 236 N N 0.509 119.024 118.700 -0.309 0.000 2.104 236 N HA -0.130 4.650 4.740 0.067 0.000 0.190 236 N C 1.808 177.092 175.510 -0.376 0.000 1.024 236 N CA 1.400 54.251 53.050 -0.332 0.000 0.853 236 N CB -0.535 37.755 38.487 -0.328 0.000 1.008 236 N HN 0.397 nan 8.380 nan 0.000 0.424 237 L N 1.209 122.150 121.223 -0.470 0.000 2.042 237 L HA -0.154 4.226 4.340 0.067 0.000 0.210 237 L C 1.995 178.438 176.870 -0.711 0.000 1.076 237 L CA 1.308 55.862 54.840 -0.477 0.000 0.749 237 L CB -0.512 41.282 42.059 -0.441 0.000 0.893 237 L HN 0.224 nan 8.230 nan 0.000 0.432 238 E N 0.011 119.706 120.200 -0.843 0.000 2.265 238 E HA -0.196 4.194 4.350 0.067 0.000 0.196 238 E C 1.445 177.719 176.600 -0.544 0.000 0.996 238 E CA 0.805 56.557 56.400 -1.079 0.000 0.832 238 E CB 0.054 29.376 29.700 -0.630 0.000 0.756 238 E HN 0.519 nan 8.360 nan 0.000 0.491 239 E N 0.203 120.183 120.200 -0.366 0.000 2.463 239 E HA 0.028 4.418 4.350 0.067 0.000 0.193 239 E C -0.427 176.077 176.600 -0.159 0.000 1.041 239 E CA -0.106 56.163 56.400 -0.217 0.000 0.879 239 E CB 0.368 29.944 29.700 -0.206 0.000 0.997 239 E HN 0.137 nan 8.360 nan 0.000 0.478 240 Q N -0.126 119.572 119.800 -0.170 0.000 2.487 240 Q HA -0.229 4.151 4.340 0.067 0.000 0.279 240 Q C -0.133 175.844 176.000 -0.038 0.000 1.228 240 Q CA 0.670 56.431 55.803 -0.069 0.000 0.873 240 Q CB -1.158 27.574 28.738 -0.009 0.000 1.260 240 Q HN 0.123 nan 8.270 nan 0.000 0.471 241 K N -0.271 120.068 120.400 -0.102 0.000 2.618 241 K HA 0.232 4.592 4.320 0.067 0.000 0.207 241 K C 0.553 177.153 176.600 -0.000 0.000 1.058 241 K CA 0.229 56.489 56.287 -0.046 0.000 1.086 241 K CB 0.994 33.275 32.500 -0.366 0.000 0.827 241 K HN 0.277 nan 8.250 nan 0.000 0.481 242 G N 0.896 109.671 108.800 -0.043 0.000 2.378 242 G HA2 0.060 4.060 3.960 0.067 0.000 0.255 242 G HA3 0.060 4.060 3.960 0.067 0.000 0.255 242 G C 0.693 175.631 174.900 0.063 0.000 1.270 242 G CA -0.440 44.625 45.100 -0.058 0.000 0.876 242 G HN 0.142 nan 8.290 nan 0.000 0.521 243 L N 3.361 124.638 121.223 0.090 0.000 1.988 243 L HA 0.159 4.539 4.340 0.067 0.000 0.207 243 L C 1.593 178.479 176.870 0.027 0.000 1.071 243 L CA 1.413 56.295 54.840 0.071 0.000 0.744 243 L CB -0.512 41.583 42.059 0.059 0.000 0.893 243 L HN 0.659 nan 8.230 nan 0.000 0.433 244 I N -3.430 117.168 120.570 0.047 0.000 2.664 244 I HA 0.201 4.411 4.170 0.067 0.000 0.308 244 I C 1.312 177.479 176.117 0.084 0.000 0.984 244 I CA -0.565 60.773 61.300 0.063 0.000 1.213 244 I CB 0.932 38.964 38.000 0.054 0.000 1.379 244 I HN 0.290 nan 8.210 nan 0.000 0.501 245 Q N 2.413 122.280 119.800 0.110 0.000 2.096 245 Q HA -0.235 4.145 4.340 0.067 0.000 0.208 245 Q C 1.992 178.081 176.000 0.149 0.000 0.993 245 Q CA 3.258 59.143 55.803 0.137 0.000 0.862 245 Q CB -0.038 28.858 28.738 0.263 0.000 0.915 245 Q HN 0.975 nan 8.270 nan 0.000 0.416 246 S N 0.053 115.844 115.700 0.152 0.000 2.442 246 S HA -0.150 4.360 4.470 0.067 0.000 0.236 246 S C 1.229 175.922 174.600 0.156 0.000 1.007 246 S CA 1.201 59.490 58.200 0.148 0.000 0.965 246 S CB -0.155 63.116 63.200 0.119 0.000 0.773 246 S HN 0.383 nan 8.310 nan 0.000 0.504 247 D N 1.432 121.937 120.400 0.176 0.000 2.085 247 D HA -0.038 4.642 4.640 0.067 0.000 0.199 247 D C 2.165 178.521 176.300 0.093 0.000 0.981 247 D CA 1.200 55.321 54.000 0.202 0.000 0.834 247 D CB -0.538 40.389 40.800 0.211 0.000 0.992 247 D HN 0.318 nan 8.370 nan 0.000 0.457 248 Q N 1.114 120.952 119.800 0.063 0.000 2.170 248 Q HA -0.111 4.269 4.340 0.067 0.000 0.203 248 Q C 1.646 177.707 176.000 0.103 0.000 0.976 248 Q CA 1.227 57.062 55.803 0.053 0.000 0.858 248 Q CB -0.157 28.598 28.738 0.027 0.000 0.907 248 Q HN 0.349 nan 8.270 nan 0.000 0.433 249 E N -0.469 119.794 120.200 0.106 0.000 2.265 249 E HA -0.157 4.233 4.350 0.067 0.000 0.196 249 E C 1.698 178.356 176.600 0.098 0.000 0.996 249 E CA 0.727 57.190 56.400 0.106 0.000 0.832 249 E CB -0.125 29.647 29.700 0.120 0.000 0.756 249 E HN 0.385 nan 8.360 nan 0.000 0.491 250 L N -0.518 120.776 121.223 0.117 0.000 2.265 250 L HA -0.140 4.240 4.340 0.067 0.000 0.215 250 L C 1.995 178.956 176.870 0.152 0.000 1.117 250 L CA 0.858 55.771 54.840 0.122 0.000 0.782 250 L CB -0.094 42.062 42.059 0.161 0.000 0.914 250 L HN 0.161 nan 8.230 nan 0.000 0.441 251 F N -1.686 118.260 119.950 -0.005 0.000 2.667 251 F HA 0.098 4.665 4.527 0.066 0.000 0.288 251 F C 2.102 177.892 175.800 -0.016 0.000 1.086 251 F CA 0.284 58.272 58.000 -0.020 0.000 1.297 251 F CB 0.452 39.428 39.000 -0.041 0.000 1.059 251 F HN -0.210 nan 8.300 nan 0.000 0.624 252 S N -0.690 115.065 115.700 0.093 0.000 2.540 252 S HA 0.120 4.630 4.470 0.067 0.000 0.218 252 S C 0.618 175.215 174.600 -0.005 0.000 0.977 252 S CA 0.069 58.280 58.200 0.018 0.000 0.918 252 S CB -0.059 63.203 63.200 0.104 0.000 0.806 252 S HN 0.227 nan 8.310 nan 0.000 0.496 253 S N 3.001 118.706 115.700 0.007 0.000 2.576 253 S HA 0.193 4.702 4.470 0.067 0.000 0.276 253 S C -1.515 173.075 174.600 -0.016 0.000 1.339 253 S CA -1.370 56.842 58.200 0.019 0.000 1.039 253 S CB 0.798 64.023 63.200 0.040 0.000 0.902 253 S HN 0.074 nan 8.310 nan 0.000 0.516 254 P HA -0.073 nan 4.420 nan 0.000 0.228 254 P C 0.545 177.832 177.300 -0.020 0.000 1.151 254 P CA 0.821 63.911 63.100 -0.016 0.000 0.770 254 P CB -0.127 31.574 31.700 0.001 0.000 0.786 255 N N -0.101 118.593 118.700 -0.010 0.000 2.230 255 N HA 0.090 4.869 4.740 0.067 0.000 0.202 255 N C 0.916 176.413 175.510 -0.022 0.000 1.119 255 N CA -0.081 52.962 53.050 -0.011 0.000 0.851 255 N CB 0.224 38.714 38.487 0.004 0.000 0.990 255 N HN -0.090 nan 8.380 nan 0.000 0.497 256 A N 0.074 122.870 122.820 -0.039 0.000 2.291 256 A HA 0.096 4.456 4.320 0.067 0.000 0.220 256 A C 1.704 179.240 177.584 -0.080 0.000 1.262 256 A CA 0.160 52.164 52.037 -0.055 0.000 0.867 256 A CB -0.523 18.432 19.000 -0.076 0.000 0.888 256 A HN 0.216 nan 8.150 nan 0.000 0.487 257 T N 1.456 115.969 114.554 -0.068 0.000 2.665 257 T HA -0.189 4.201 4.350 0.067 0.000 0.268 257 T C 1.635 176.295 174.700 -0.066 0.000 1.035 257 T CA 1.959 64.016 62.100 -0.070 0.000 1.151 257 T CB -0.303 68.535 68.868 -0.050 0.000 0.862 257 T HN 0.881 nan 8.240 nan 0.000 0.438 258 D N 0.793 121.163 120.400 -0.050 0.000 2.333 258 D HA -0.036 4.644 4.640 0.067 0.000 0.208 258 D C 1.972 178.238 176.300 -0.057 0.000 0.984 258 D CA 1.215 55.186 54.000 -0.047 0.000 0.873 258 D CB -0.648 40.134 40.800 -0.030 0.000 0.935 258 D HN 0.560 nan 8.370 nan 0.000 0.521 259 T N -1.586 112.936 114.554 -0.053 0.000 3.040 259 T HA 0.162 4.552 4.350 0.067 0.000 0.252 259 T C 2.310 176.976 174.700 -0.056 0.000 1.064 259 T CA -0.135 61.937 62.100 -0.047 0.000 1.110 259 T CB -0.437 68.428 68.868 -0.006 0.000 0.921 259 T HN 0.038 nan 8.240 nan 0.000 0.480 260 I N 2.457 122.983 120.570 -0.073 0.000 2.151 260 I HA -0.086 4.124 4.170 0.067 0.000 0.243 260 I C -0.638 175.446 176.117 -0.055 0.000 1.080 260 I CA 1.390 62.648 61.300 -0.071 0.000 1.339 260 I CB -0.866 37.010 38.000 -0.207 0.000 1.039 260 I HN 0.215 nan 8.210 nan 0.000 0.409 261 P HA -0.169 nan 4.420 nan 0.000 0.216 261 P C 1.856 179.031 177.300 -0.209 0.000 1.150 261 P CA 1.506 64.538 63.100 -0.114 0.000 0.837 261 P CB -0.029 31.609 31.700 -0.103 0.000 0.786 262 L N -1.575 119.469 121.223 -0.299 0.000 2.093 262 L HA -0.112 4.268 4.340 0.067 0.000 0.208 262 L C 2.378 178.771 176.870 -0.795 0.000 1.085 262 L CA 1.080 55.527 54.840 -0.655 0.000 0.755 262 L CB -0.970 40.728 42.059 -0.602 0.000 0.904 262 L HN -0.134 nan 8.230 nan 0.000 0.435 263 V N -0.434 119.280 119.914 -0.335 0.000 2.307 263 V HA -0.211 3.949 4.120 0.067 0.000 0.245 263 V C 2.720 178.738 176.094 -0.127 0.000 1.045 263 V CA 1.461 63.675 62.300 -0.142 0.000 1.024 263 V CB -0.568 31.361 31.823 0.176 0.000 0.651 263 V HN 0.396 nan 8.190 nan 0.000 0.449 264 R N -0.003 120.460 120.500 -0.061 0.000 2.091 264 R HA -0.134 4.246 4.340 0.067 0.000 0.238 264 R C 2.677 178.930 176.300 -0.079 0.000 1.136 264 R CA 1.779 57.861 56.100 -0.029 0.000 0.959 264 R CB -1.166 29.138 30.300 0.006 0.000 0.856 264 R HN 0.556 nan 8.270 nan 0.000 0.437 265 S N 0.327 115.935 115.700 -0.154 0.000 2.348 265 S HA -0.107 4.403 4.470 0.067 0.000 0.221 265 S C 1.863 176.479 174.600 0.028 0.000 1.033 265 S CA 0.980 59.122 58.200 -0.098 0.000 1.010 265 S CB -0.186 62.911 63.200 -0.171 0.000 0.891 265 S HN 0.185 nan 8.310 nan 0.000 0.442 266 F N 2.028 121.824 119.950 -0.257 0.000 2.216 266 F HA 0.198 4.765 4.527 0.068 0.000 0.300 266 F C 2.702 178.311 175.800 -0.319 0.000 1.085 266 F CA 0.166 57.921 58.000 -0.409 0.000 1.326 266 F CB -1.533 36.813 39.000 -1.090 0.000 1.027 266 F HN 0.330 nan 8.300 nan 0.000 0.497 267 A N -0.368 122.430 122.820 -0.036 0.000 2.066 267 A HA -0.102 4.258 4.320 0.067 0.000 0.218 267 A C 1.753 179.332 177.584 -0.008 0.000 1.157 267 A CA 1.246 53.293 52.037 0.017 0.000 0.670 267 A CB -0.516 18.485 19.000 0.001 0.000 0.804 267 A HN 0.357 nan 8.150 nan 0.000 0.453 268 N N -0.848 117.848 118.700 -0.006 0.000 2.187 268 N HA 0.091 4.871 4.740 0.067 0.000 0.212 268 N C -0.485 175.020 175.510 -0.007 0.000 1.152 268 N CA 0.404 53.446 53.050 -0.012 0.000 0.872 268 N CB 0.821 39.300 38.487 -0.014 0.000 1.025 268 N HN 0.248 nan 8.380 nan 0.000 0.514 269 S N -0.338 115.365 115.700 0.006 0.000 2.680 269 S HA 0.214 4.724 4.470 0.067 0.000 0.262 269 S C 0.719 175.297 174.600 -0.037 0.000 1.138 269 S CA -0.443 57.752 58.200 -0.008 0.000 1.072 269 S CB 0.878 64.093 63.200 0.024 0.000 1.097 269 S HN -0.009 nan 8.310 nan 0.000 0.468 270 T N 3.751 118.222 114.554 -0.138 0.000 2.746 270 T HA -0.149 4.241 4.350 0.067 0.000 0.267 270 T C 1.908 176.344 174.700 -0.440 0.000 1.039 270 T CA 1.707 63.593 62.100 -0.356 0.000 1.142 270 T CB -0.238 68.332 68.868 -0.496 0.000 0.866 270 T HN 0.759 nan 8.240 nan 0.000 0.444 271 Q N 0.598 120.261 119.800 -0.229 0.000 2.061 271 Q HA -0.167 4.213 4.340 0.067 0.000 0.204 271 Q C 2.181 178.157 176.000 -0.041 0.000 0.984 271 Q CA 1.884 57.622 55.803 -0.108 0.000 0.846 271 Q CB -0.473 28.240 28.738 -0.042 0.000 0.902 271 Q HN 0.436 nan 8.270 nan 0.000 0.421 272 T N 1.280 115.833 114.554 -0.002 0.000 2.684 272 T HA -0.155 4.235 4.350 0.067 0.000 0.267 272 T C 1.384 176.069 174.700 -0.025 0.000 1.036 272 T CA 1.433 63.572 62.100 0.066 0.000 1.148 272 T CB -0.516 68.455 68.868 0.172 0.000 0.863 272 T HN 0.376 nan 8.240 nan 0.000 0.436 273 F N 1.725 121.494 119.950 -0.301 0.000 2.075 273 F HA -0.031 4.537 4.527 0.068 0.000 0.297 273 F C 1.782 177.487 175.800 -0.158 0.000 1.113 273 F CA 0.743 58.351 58.000 -0.653 0.000 1.218 273 F CB -0.826 37.906 39.000 -0.447 0.000 0.984 273 F HN 0.055 nan 8.300 nan 0.000 0.472 274 F N 1.269 120.898 119.950 -0.535 0.000 2.126 274 F HA -0.204 4.365 4.527 0.069 0.000 0.299 274 F C 2.374 177.957 175.800 -0.361 0.000 1.096 274 F CA 1.485 59.176 58.000 -0.515 0.000 1.255 274 F CB -1.829 37.016 39.000 -0.258 0.000 0.997 274 F HN 0.128 nan 8.300 nan 0.000 0.479 275 N N -0.166 118.507 118.700 -0.045 0.000 2.069 275 N HA -0.173 4.607 4.740 0.067 0.000 0.191 275 N C 1.994 177.425 175.510 -0.131 0.000 1.031 275 N CA 1.246 54.246 53.050 -0.083 0.000 0.852 275 N CB -0.281 38.191 38.487 -0.025 0.000 1.018 275 N HN 0.207 nan 8.380 nan 0.000 0.423 276 A N 0.444 123.191 122.820 -0.121 0.000 1.933 276 A HA -0.154 4.206 4.320 0.067 0.000 0.218 276 A C 1.960 179.477 177.584 -0.111 0.000 1.175 276 A CA 1.007 53.001 52.037 -0.072 0.000 0.628 276 A CB -0.838 18.148 19.000 -0.025 0.000 0.814 276 A HN 0.416 nan 8.150 nan 0.000 0.444 277 F N 0.501 120.229 119.950 -0.371 0.000 2.146 277 F HA -0.123 4.444 4.527 0.066 0.000 0.298 277 F C 2.210 177.746 175.800 -0.439 0.000 1.096 277 F CA 1.805 59.592 58.000 -0.355 0.000 1.275 277 F CB -0.184 38.475 39.000 -0.567 0.000 1.008 277 F HN 0.027 nan 8.300 nan 0.000 0.480 278 V N 0.386 119.964 119.914 -0.560 0.000 2.358 278 V HA -0.297 3.863 4.120 0.067 0.000 0.246 278 V C 2.362 178.082 176.094 -0.625 0.000 1.047 278 V CA 2.242 63.961 62.300 -0.969 0.000 1.035 278 V CB -0.691 30.541 31.823 -0.984 0.000 0.658 278 V HN 0.434 nan 8.190 nan 0.000 0.452 279 E N 0.297 120.279 120.200 -0.363 0.000 2.077 279 E HA -0.209 4.181 4.350 0.067 0.000 0.193 279 E C 2.207 178.706 176.600 -0.169 0.000 0.989 279 E CA 1.392 57.669 56.400 -0.205 0.000 0.800 279 E CB -0.266 29.369 29.700 -0.108 0.000 0.746 279 E HN 0.552 nan 8.360 nan 0.000 0.452 280 A N 0.846 123.554 122.820 -0.188 0.000 1.930 280 A HA -0.158 4.202 4.320 0.067 0.000 0.217 280 A C 2.202 179.675 177.584 -0.184 0.000 1.175 280 A CA 1.398 53.359 52.037 -0.126 0.000 0.627 280 A CB -0.384 18.570 19.000 -0.077 0.000 0.815 280 A HN 0.295 nan 8.150 nan 0.000 0.443 281 M N -0.151 119.224 119.600 -0.374 0.000 2.117 281 M HA -0.129 4.391 4.480 0.067 0.000 0.262 281 M C 1.349 177.628 176.300 -0.035 0.000 1.065 281 M CA 1.494 56.634 55.300 -0.268 0.000 1.114 281 M CB -1.277 31.080 32.600 -0.405 0.000 1.361 281 M HN 0.334 nan 8.290 nan 0.000 0.408 282 D N -0.374 119.995 120.400 -0.053 0.000 2.178 282 D HA -0.092 4.588 4.640 0.067 0.000 0.202 282 D C 2.155 178.470 176.300 0.025 0.000 0.974 282 D CA 0.933 54.960 54.000 0.045 0.000 0.841 282 D CB -0.169 40.647 40.800 0.026 0.000 0.953 282 D HN 0.314 nan 8.370 nan 0.000 0.478 283 R N -0.127 120.367 120.500 -0.010 0.000 2.075 283 R HA 0.017 4.397 4.340 0.067 0.000 0.232 283 R C 2.329 178.634 176.300 0.008 0.000 1.126 283 R CA 0.803 56.903 56.100 0.000 0.000 0.963 283 R CB -0.205 30.096 30.300 0.001 0.000 0.858 283 R HN 0.181 nan 8.270 nan 0.000 0.435 284 M N -0.200 119.411 119.600 0.018 0.000 2.117 284 M HA -0.061 4.459 4.480 0.067 0.000 0.262 284 M C 1.817 178.135 176.300 0.031 0.000 1.065 284 M CA 2.051 57.371 55.300 0.034 0.000 1.114 284 M CB -0.141 32.497 32.600 0.063 0.000 1.361 284 M HN 0.245 nan 8.290 nan 0.000 0.408 285 G N 0.120 108.969 108.800 0.082 0.000 2.625 285 G HA2 -0.172 3.828 3.960 0.067 0.000 0.214 285 G HA3 -0.172 3.828 3.960 0.067 0.000 0.214 285 G C 1.095 176.034 174.900 0.064 0.000 1.132 285 G CA 0.415 45.593 45.100 0.131 0.000 0.782 285 G HN 0.524 nan 8.290 nan 0.000 0.538 286 N N 0.093 118.808 118.700 0.026 0.000 2.235 286 N HA 0.157 4.937 4.740 0.067 0.000 0.209 286 N C 0.030 175.524 175.510 -0.027 0.000 1.122 286 N CA -0.228 52.822 53.050 -0.001 0.000 0.845 286 N CB 0.403 38.889 38.487 -0.001 0.000 1.004 286 N HN 0.208 nan 8.380 nan 0.000 0.499 287 I N 2.120 122.666 120.570 -0.040 0.000 2.505 287 I HA -0.092 4.118 4.170 0.067 0.000 0.287 287 I C 0.718 176.790 176.117 -0.075 0.000 1.104 287 I CA 0.159 61.413 61.300 -0.077 0.000 1.387 287 I CB 0.348 38.277 38.000 -0.118 0.000 1.404 287 I HN 0.182 nan 8.210 nan 0.000 0.528 288 T N 4.720 119.227 114.554 -0.079 0.000 2.975 288 T HA -0.127 4.263 4.350 0.067 0.000 0.447 288 T C -2.024 172.637 174.700 -0.064 0.000 0.775 288 T CA -0.796 61.258 62.100 -0.077 0.000 2.468 288 T CB -1.816 66.991 68.868 -0.102 0.000 1.556 288 T HN 0.419 nan 8.240 nan 0.000 0.508 289 P HA 0.488 nan 4.420 nan 0.000 0.276 289 P C 0.240 177.515 177.300 -0.041 0.000 1.244 289 P CA -0.912 62.163 63.100 -0.041 0.000 0.801 289 P CB 0.897 32.571 31.700 -0.043 0.000 1.006 290 L N 1.890 123.094 121.223 -0.032 0.000 2.276 290 L HA 0.431 4.811 4.340 0.067 0.000 0.286 290 L C 1.147 177.993 176.870 -0.040 0.000 1.061 290 L CA -0.025 54.800 54.840 -0.025 0.000 0.807 290 L CB 1.080 43.137 42.059 -0.005 0.000 1.177 290 L HN 0.563 nan 8.230 nan 0.000 0.429 291 T N -0.903 113.629 114.554 -0.038 0.000 2.804 291 T HA 0.776 5.166 4.350 0.067 0.000 0.290 291 T C 0.553 175.245 174.700 -0.015 0.000 1.099 291 T CA 0.004 62.073 62.100 -0.051 0.000 1.011 291 T CB 1.911 70.738 68.868 -0.069 0.000 1.291 291 T HN 0.824 nan 8.240 nan 0.000 0.523 292 G N 1.291 110.092 108.800 0.002 0.000 2.677 292 G HA2 -0.364 3.636 3.960 0.067 0.000 0.321 292 G HA3 -0.364 3.636 3.960 0.067 0.000 0.321 292 G C 1.037 175.961 174.900 0.039 0.000 1.181 292 G CA 1.901 47.021 45.100 0.033 0.000 0.965 292 G HN 2.107 nan 8.290 nan 0.000 0.548 293 T N -0.905 113.666 114.554 0.028 0.000 3.054 293 T HA 0.478 4.867 4.350 0.067 0.000 0.255 293 T C 0.868 175.583 174.700 0.024 0.000 1.035 293 T CA 1.008 63.126 62.100 0.030 0.000 0.941 293 T CB 0.317 69.201 68.868 0.026 0.000 1.026 293 T HN 0.720 nan 8.240 nan 0.000 0.533 294 Q N 1.322 121.132 119.800 0.017 0.000 2.373 294 Q HA 0.490 4.869 4.340 0.067 0.000 0.255 294 Q C 1.130 177.142 176.000 0.020 0.000 0.980 294 Q CA 0.334 56.146 55.803 0.015 0.000 0.882 294 Q CB 0.726 29.467 28.738 0.005 0.000 1.249 294 Q HN 0.607 nan 8.270 nan 0.000 0.438 295 G N 1.304 110.118 108.800 0.023 0.000 2.633 295 G HA2 -0.297 3.703 3.960 0.067 0.000 0.263 295 G HA3 -0.297 3.703 3.960 0.067 0.000 0.263 295 G C -0.507 174.412 174.900 0.033 0.000 1.310 295 G CA 0.315 45.432 45.100 0.028 0.000 0.914 295 G HN 0.760 nan 8.290 nan 0.000 0.569 296 Q N -2.155 117.667 119.800 0.037 0.000 2.857 296 Q HA 0.760 5.140 4.340 0.067 0.000 0.319 296 Q C -0.858 175.173 176.000 0.052 0.000 0.963 296 Q CA -1.186 54.644 55.803 0.044 0.000 0.770 296 Q CB 1.770 30.532 28.738 0.040 0.000 1.492 296 Q HN 0.690 nan 8.270 nan 0.000 0.493 297 I N 1.525 122.130 120.570 0.058 0.000 2.347 297 I HA 0.339 4.549 4.170 0.067 0.000 0.283 297 I C -0.069 176.078 176.117 0.050 0.000 1.058 297 I CA -0.480 60.860 61.300 0.066 0.000 1.202 297 I CB 0.989 39.040 38.000 0.086 0.000 1.386 297 I HN 0.437 nan 8.210 nan 0.000 0.475 298 R N 4.600 125.127 120.500 0.045 0.000 2.585 298 R HA 0.122 4.502 4.340 0.067 0.000 0.275 298 R C 0.947 177.266 176.300 0.031 0.000 1.018 298 R CA 0.202 56.325 56.100 0.038 0.000 1.072 298 R CB 0.712 31.036 30.300 0.039 0.000 0.953 298 R HN 0.687 nan 8.270 nan 0.000 0.419 299 L N 1.846 123.085 121.223 0.027 0.000 2.249 299 L HA 0.025 4.405 4.340 0.067 0.000 0.207 299 L C 0.640 177.520 176.870 0.018 0.000 1.090 299 L CA 0.509 55.361 54.840 0.020 0.000 0.802 299 L CB -0.115 41.954 42.059 0.018 0.000 0.947 299 L HN 0.563 nan 8.230 nan 0.000 0.453 300 N N -1.228 117.485 118.700 0.021 0.000 2.448 300 N HA 0.120 4.900 4.740 0.067 0.000 0.279 300 N C 0.385 175.913 175.510 0.029 0.000 1.025 300 N CA -0.476 52.587 53.050 0.022 0.000 0.898 300 N CB 1.432 39.929 38.487 0.017 0.000 1.303 300 N HN -0.066 nan 8.380 nan 0.000 0.495 301 c N 2.424 121.045 118.600 0.035 0.000 2.409 301 c HA -0.021 4.589 4.570 0.067 0.000 0.284 301 c C 2.145 176.262 174.090 0.045 0.000 1.354 301 c CA 0.563 56.919 56.329 0.046 0.000 1.787 301 c CB -0.901 41.645 42.510 0.059 0.000 1.900 301 c HN 0.697 nan 8.230 nan 0.000 0.520 302 R N 0.270 120.789 120.500 0.033 0.000 2.200 302 R HA 0.088 4.468 4.340 0.067 0.000 0.208 302 R C 0.571 176.888 176.300 0.028 0.000 1.033 302 R CA 0.767 56.877 56.100 0.017 0.000 1.000 302 R CB 0.012 30.311 30.300 -0.001 0.000 0.906 302 R HN 0.571 nan 8.270 nan 0.000 0.462 303 V N -3.447 116.488 119.914 0.035 0.000 3.078 303 V HA 0.467 4.627 4.120 0.067 0.000 0.311 303 V C 0.011 176.139 176.094 0.056 0.000 1.138 303 V CA -1.254 61.073 62.300 0.045 0.000 1.007 303 V CB 2.161 33.995 31.823 0.018 0.000 1.045 303 V HN -0.300 nan 8.190 nan 0.000 0.432 304 V N 2.657 122.618 119.914 0.078 0.000 2.775 304 V HA 0.268 4.428 4.120 0.067 0.000 0.299 304 V C 0.572 176.694 176.094 0.046 0.000 1.062 304 V CA -0.295 62.047 62.300 0.071 0.000 1.063 304 V CB 0.829 32.714 31.823 0.103 0.000 0.994 304 V HN 0.995 nan 8.190 nan 0.000 0.483 305 N N 2.505 121.228 118.700 0.039 0.000 2.492 305 N HA 0.095 4.875 4.740 0.067 0.000 0.260 305 N C 1.105 176.631 175.510 0.027 0.000 1.215 305 N CA 0.143 53.211 53.050 0.030 0.000 0.923 305 N CB 1.131 39.636 38.487 0.030 0.000 1.092 305 N HN 0.688 nan 8.380 nan 0.000 0.448 306 S N 1.123 116.835 115.700 0.020 0.000 2.335 306 S HA 0.018 4.528 4.470 0.067 0.000 0.217 306 S C 1.143 175.753 174.600 0.017 0.000 1.032 306 S CA 1.260 59.470 58.200 0.016 0.000 0.985 306 S CB -0.349 62.856 63.200 0.010 0.000 0.896 306 S HN 0.936 nan 8.310 nan 0.000 0.445 307 N N 0.000 118.710 118.700 0.016 0.000 1.763 307 N HA 0.000 4.780 4.740 0.067 0.000 0.220 307 N CA 0.000 nan 53.050 nan 0.000 0.885 307 N CB 0.000 nan 38.487 nan 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667