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 2z2r_1_B DATA FIRST_RESID 83 DATA SEQUENCE GYVGGLPKNV KEKLLSLKTL QSELFEVEKE FQVEMFELEN KFLQKYKPIW DATA SEQUENCE EQRSRIISGQ EQPKPEQIAK GQEIVESLNE TELLVDEXXX XXXXXXXXQV DATA SEQUENCE KGIPSFWLTA LENLPIVCDT ITDRDAEVLE YLQDIGLEYL TDGRPGFKLL DATA SEQUENCE FRFDSSANPF FTNDILcKTY FYQKELGYSG DFIYDHAEGc EISWKDNAHN DATA SEQUENCE VTVDLEMRKQ RNKTTKQVRT IEKITPIESF FNFFDPPKIQ NXXXXEELEE DATA SEQUENCE DLEERLALDY SIGEQLKDKL IPRAVDWFTG AAL 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 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 83 G C 0.000 174.999 174.900 0.166 0.000 0.946 83 G CA 0.000 45.196 45.100 0.159 0.000 0.502 84 Y N 0.998 121.303 120.300 0.008 0.000 2.488 84 Y HA 0.430 4.979 4.550 -0.000 0.000 0.319 84 Y C 1.786 177.691 175.900 0.007 0.000 1.212 84 Y CA 0.207 58.311 58.100 0.007 0.000 1.273 84 Y CB 0.276 38.741 38.460 0.008 0.000 1.074 84 Y HN 0.128 nan 8.280 nan 0.000 0.503 85 V N -3.098 116.893 119.914 0.129 0.000 3.154 85 V HA 0.092 4.212 4.120 -0.000 0.000 0.221 85 V C 2.253 178.375 176.094 0.046 0.000 1.504 85 V CA 0.722 63.067 62.300 0.076 0.000 1.243 85 V CB -0.412 31.454 31.823 0.073 0.000 1.115 85 V HN 0.312 nan 8.190 nan 0.000 0.481 86 G N 1.207 110.036 108.800 0.048 0.000 2.732 86 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.222 86 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.222 86 G C 1.106 176.015 174.900 0.015 0.000 1.203 86 G CA 1.359 46.477 45.100 0.030 0.000 0.780 86 G HN 0.819 nan 8.290 nan 0.000 0.621 87 G N -0.523 108.280 108.800 0.005 0.000 4.464 87 G HA2 0.574 4.534 3.960 -0.000 0.000 0.297 87 G HA3 0.574 4.534 3.960 -0.000 0.000 0.297 87 G C 0.196 175.091 174.900 -0.009 0.000 1.342 87 G CA -0.437 44.660 45.100 -0.005 0.000 1.335 87 G HN 0.327 nan 8.290 nan 0.000 0.609 88 L N -0.130 121.093 121.223 0.000 0.000 2.740 88 L HA 0.577 4.917 4.340 -0.000 0.000 0.217 88 L C -1.580 175.291 176.870 0.003 0.000 1.869 88 L CA -1.275 53.565 54.840 -0.001 0.000 2.863 88 L CB 0.573 42.636 42.059 0.007 0.000 2.720 88 L HN 0.084 nan 8.230 nan 0.000 0.700 89 P HA 0.288 nan 4.420 nan 0.000 0.285 89 P C -0.852 176.453 177.300 0.008 0.000 1.269 89 P CA -0.483 62.621 63.100 0.006 0.000 0.844 89 P CB 2.114 33.818 31.700 0.007 0.000 1.094 90 K N 0.558 120.961 120.400 0.006 0.000 2.020 90 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 90 K C 1.780 178.385 176.600 0.008 0.000 1.038 90 K CA 0.894 57.185 56.287 0.007 0.000 0.947 90 K CB -0.339 32.164 32.500 0.005 0.000 0.744 90 K HN 0.341 nan 8.250 nan 0.000 0.442 91 N N 1.152 119.856 118.700 0.007 0.000 2.322 91 N HA -0.157 4.583 4.740 -0.000 0.000 0.189 91 N C 1.762 177.277 175.510 0.009 0.000 1.012 91 N CA 0.932 53.986 53.050 0.007 0.000 0.880 91 N CB -0.224 38.267 38.487 0.006 0.000 0.967 91 N HN -0.006 nan 8.380 nan 0.000 0.439 92 V N 1.428 121.348 119.914 0.010 0.000 2.278 92 V HA -0.139 3.981 4.120 -0.000 0.000 0.238 92 V C 2.113 178.216 176.094 0.014 0.000 1.039 92 V CA 1.252 63.559 62.300 0.013 0.000 1.017 92 V CB -0.314 31.518 31.823 0.015 0.000 0.657 92 V HN 0.196 nan 8.190 nan 0.000 0.462 93 K N 0.017 120.426 120.400 0.015 0.000 2.144 93 K HA -0.301 4.019 4.320 -0.000 0.000 0.209 93 K C 1.988 178.597 176.600 0.014 0.000 1.047 93 K CA 2.213 58.509 56.287 0.016 0.000 0.927 93 K CB -0.280 32.229 32.500 0.015 0.000 0.716 93 K HN 0.580 nan 8.250 nan 0.000 0.454 94 E N 0.728 120.935 120.200 0.012 0.000 2.023 94 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 94 E C 2.024 178.631 176.600 0.012 0.000 1.003 94 E CA 1.184 57.591 56.400 0.011 0.000 0.809 94 E CB 0.043 29.749 29.700 0.009 0.000 0.755 94 E HN 0.154 nan 8.360 nan 0.000 0.449 95 K N 0.576 120.983 120.400 0.012 0.000 2.001 95 K HA -0.206 4.114 4.320 -0.000 0.000 0.214 95 K C 2.210 178.819 176.600 0.015 0.000 1.050 95 K CA 0.921 57.216 56.287 0.013 0.000 0.934 95 K CB -0.817 31.690 32.500 0.012 0.000 0.718 95 K HN 0.034 nan 8.250 nan 0.000 0.443 96 L N 1.530 122.763 121.223 0.017 0.000 2.012 96 L HA -0.295 4.045 4.340 -0.000 0.000 0.236 96 L C 2.477 179.360 176.870 0.022 0.000 1.099 96 L CA 1.689 56.541 54.840 0.020 0.000 0.821 96 L CB -1.276 40.796 42.059 0.022 0.000 0.918 96 L HN 0.205 nan 8.230 nan 0.000 0.445 97 L N -0.442 120.793 121.223 0.020 0.000 2.040 97 L HA -0.374 3.966 4.340 -0.000 0.000 0.228 97 L C 2.753 179.637 176.870 0.022 0.000 1.092 97 L CA 2.702 57.554 54.840 0.020 0.000 0.805 97 L CB -1.859 40.209 42.059 0.016 0.000 0.905 97 L HN 0.707 nan 8.230 nan 0.000 0.443 98 S N -0.582 115.130 115.700 0.019 0.000 2.392 98 S HA -0.221 4.249 4.470 -0.000 0.000 0.232 98 S C 2.005 176.619 174.600 0.023 0.000 1.041 98 S CA 1.551 59.762 58.200 0.019 0.000 1.026 98 S CB -0.728 62.482 63.200 0.015 0.000 0.845 98 S HN 0.456 nan 8.310 nan 0.000 0.465 99 L N 0.640 121.877 121.223 0.024 0.000 2.007 99 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 99 L C 2.826 179.718 176.870 0.038 0.000 1.073 99 L CA 1.517 56.373 54.840 0.027 0.000 0.744 99 L CB -0.666 41.407 42.059 0.023 0.000 0.898 99 L HN 0.256 nan 8.230 nan 0.000 0.435 100 K N 0.054 120.479 120.400 0.041 0.000 2.242 100 K HA -0.204 4.115 4.320 -0.000 0.000 0.206 100 K C 1.892 178.532 176.600 0.067 0.000 1.045 100 K CA 1.915 58.235 56.287 0.055 0.000 0.930 100 K CB -0.371 32.156 32.500 0.045 0.000 0.726 100 K HN 0.231 nan 8.250 nan 0.000 0.462 101 T N 0.033 114.618 114.554 0.052 0.000 2.809 101 T HA -0.011 4.339 4.350 -0.000 0.000 0.260 101 T C 1.334 176.071 174.700 0.061 0.000 1.039 101 T CA 0.973 63.105 62.100 0.053 0.000 1.141 101 T CB -0.076 68.813 68.868 0.036 0.000 0.869 101 T HN 0.026 nan 8.240 nan 0.000 0.437 102 L N 1.428 122.680 121.223 0.049 0.000 2.265 102 L HA -0.027 4.313 4.340 -0.000 0.000 0.215 102 L C 2.500 179.404 176.870 0.056 0.000 1.117 102 L CA 1.350 56.216 54.840 0.044 0.000 0.782 102 L CB -0.770 41.305 42.059 0.028 0.000 0.914 102 L HN 0.255 nan 8.230 nan 0.000 0.441 103 Q N -0.606 119.237 119.800 0.071 0.000 1.993 103 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 103 Q C 2.335 178.435 176.000 0.168 0.000 0.984 103 Q CA 2.175 58.028 55.803 0.083 0.000 0.837 103 Q CB -0.142 28.659 28.738 0.105 0.000 0.902 103 Q HN 0.392 nan 8.270 nan 0.000 0.423 104 S N 0.555 116.391 115.700 0.227 0.000 2.420 104 S HA -0.187 4.283 4.470 -0.000 0.000 0.237 104 S C 1.550 176.272 174.600 0.203 0.000 1.023 104 S CA 1.407 59.777 58.200 0.283 0.000 0.991 104 S CB -0.269 63.017 63.200 0.143 0.000 0.792 104 S HN 0.433 nan 8.310 nan 0.000 0.488 105 E N 0.552 120.828 120.200 0.127 0.000 2.152 105 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 105 E C 1.961 178.619 176.600 0.096 0.000 0.983 105 E CA 0.369 56.824 56.400 0.091 0.000 0.818 105 E CB -0.112 29.622 29.700 0.057 0.000 0.758 105 E HN 0.425 nan 8.360 nan 0.000 0.467 106 L N 0.122 121.399 121.223 0.089 0.000 1.973 106 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 106 L C 2.231 179.161 176.870 0.100 0.000 1.073 106 L CA 1.205 56.071 54.840 0.043 0.000 0.746 106 L CB -0.456 41.584 42.059 -0.031 0.000 0.891 106 L HN 0.153 nan 8.230 nan 0.000 0.433 107 F N 0.502 120.470 119.950 0.029 0.000 2.060 107 F HA -0.449 4.078 4.527 -0.000 0.000 0.293 107 F C 2.660 178.477 175.800 0.028 0.000 1.096 107 F CA 2.227 60.246 58.000 0.032 0.000 1.241 107 F CB -0.177 38.843 39.000 0.032 0.000 0.959 107 F HN 0.251 nan 8.300 nan 0.000 0.499 108 E N -0.210 120.140 120.200 0.250 0.000 2.347 108 E HA -0.124 4.225 4.350 -0.000 0.000 0.196 108 E C 1.792 178.461 176.600 0.115 0.000 1.008 108 E CA 0.879 57.365 56.400 0.143 0.000 0.852 108 E CB 0.121 29.877 29.700 0.094 0.000 0.783 108 E HN 0.303 nan 8.360 nan 0.000 0.505 109 V N 0.741 120.720 119.914 0.109 0.000 2.992 109 V HA -0.073 4.047 4.120 -0.000 0.000 0.250 109 V C 1.711 177.878 176.094 0.122 0.000 1.090 109 V CA 1.125 63.480 62.300 0.091 0.000 1.101 109 V CB -0.126 31.730 31.823 0.055 0.000 0.743 109 V HN 0.196 nan 8.190 nan 0.000 0.468 110 E N 0.529 120.800 120.200 0.117 0.000 2.285 110 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 110 E C 1.921 178.632 176.600 0.186 0.000 0.997 110 E CA 0.654 57.145 56.400 0.152 0.000 0.845 110 E CB 0.078 29.815 29.700 0.061 0.000 0.782 110 E HN 0.441 nan 8.360 nan 0.000 0.491 111 K N 1.660 122.146 120.400 0.143 0.000 1.980 111 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 111 K C 2.078 178.731 176.600 0.087 0.000 1.043 111 K CA 1.419 57.761 56.287 0.092 0.000 0.938 111 K CB -0.064 32.491 32.500 0.092 0.000 0.724 111 K HN -0.121 nan 8.250 nan 0.000 0.438 112 E N 0.107 120.371 120.200 0.108 0.000 2.147 112 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 112 E C 1.740 178.422 176.600 0.138 0.000 1.005 112 E CA 1.504 57.967 56.400 0.105 0.000 0.810 112 E CB -0.520 29.243 29.700 0.104 0.000 0.736 112 E HN 0.351 nan 8.360 nan 0.000 0.460 113 F N 1.250 121.218 119.950 0.030 0.000 2.031 113 F HA -0.161 4.366 4.527 -0.000 0.000 0.295 113 F C 2.143 177.975 175.800 0.053 0.000 1.133 113 F CA 1.941 59.961 58.000 0.032 0.000 1.188 113 F CB -0.877 38.130 39.000 0.012 0.000 0.974 113 F HN 0.009 nan 8.300 nan 0.000 0.473 114 Q N 0.483 120.105 119.800 -0.296 0.000 2.325 114 Q HA -0.173 4.167 4.340 -0.000 0.000 0.211 114 Q C 2.427 178.359 176.000 -0.113 0.000 0.988 114 Q CA 1.597 57.179 55.803 -0.369 0.000 0.887 114 Q CB -0.917 27.649 28.738 -0.286 0.000 0.915 114 Q HN 0.442 nan 8.270 nan 0.000 0.440 115 V N 0.741 120.628 119.914 -0.045 0.000 2.239 115 V HA -0.219 3.900 4.120 -0.000 0.000 0.242 115 V C 2.097 178.228 176.094 0.061 0.000 1.038 115 V CA 1.783 64.114 62.300 0.052 0.000 1.002 115 V CB -0.448 31.405 31.823 0.050 0.000 0.641 115 V HN 0.352 nan 8.190 nan 0.000 0.449 116 E N -0.497 119.707 120.200 0.007 0.000 2.204 116 E HA -0.285 4.064 4.350 -0.000 0.000 0.195 116 E C 2.045 178.619 176.600 -0.043 0.000 0.990 116 E CA 1.471 57.880 56.400 0.014 0.000 0.821 116 E CB -0.233 29.492 29.700 0.043 0.000 0.750 116 E HN 0.440 nan 8.360 nan 0.000 0.477 117 M N 0.565 120.040 119.600 -0.209 0.000 2.065 117 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 117 M C 1.861 178.119 176.300 -0.070 0.000 1.071 117 M CA 1.621 56.743 55.300 -0.297 0.000 1.109 117 M CB -0.837 31.339 32.600 -0.707 0.000 1.313 117 M HN 0.113 nan 8.290 nan 0.000 0.408 118 F N 0.941 120.824 119.950 -0.112 0.000 2.095 118 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 118 F C 2.121 177.851 175.800 -0.117 0.000 1.104 118 F CA 2.412 60.369 58.000 -0.072 0.000 1.232 118 F CB -0.561 38.463 39.000 0.040 0.000 0.987 118 F HN 0.363 nan 8.300 nan 0.000 0.475 119 E N 0.259 120.507 120.200 0.079 0.000 2.033 119 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 119 E C 2.421 178.954 176.600 -0.111 0.000 1.011 119 E CA 1.662 58.056 56.400 -0.010 0.000 0.815 119 E CB -0.652 29.073 29.700 0.042 0.000 0.755 119 E HN 0.434 nan 8.360 nan 0.000 0.451 120 L N 1.211 122.399 121.223 -0.059 0.000 2.034 120 L HA -0.311 4.028 4.340 -0.000 0.000 0.217 120 L C 2.326 179.174 176.870 -0.037 0.000 1.077 120 L CA 1.690 56.531 54.840 0.002 0.000 0.769 120 L CB -0.327 41.749 42.059 0.028 0.000 0.890 120 L HN 0.269 nan 8.230 nan 0.000 0.435 121 E N -0.496 119.564 120.200 -0.233 0.000 2.038 121 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 121 E C 1.830 178.138 176.600 -0.486 0.000 1.000 121 E CA 1.713 57.881 56.400 -0.387 0.000 0.803 121 E CB -0.285 29.006 29.700 -0.682 0.000 0.750 121 E HN 0.540 nan 8.360 nan 0.000 0.448 122 N N 1.335 119.645 118.700 -0.649 0.000 2.120 122 N HA -0.210 4.529 4.740 -0.000 0.000 0.188 122 N C 1.702 177.083 175.510 -0.216 0.000 1.024 122 N CA 1.577 54.364 53.050 -0.438 0.000 0.852 122 N CB -0.023 38.265 38.487 -0.332 0.000 1.003 122 N HN 0.023 nan 8.380 nan 0.000 0.424 123 K N -0.470 119.812 120.400 -0.196 0.000 2.001 123 K HA -0.229 4.091 4.320 -0.000 0.000 0.223 123 K C 1.709 178.103 176.600 -0.343 0.000 1.055 123 K CA 2.054 58.204 56.287 -0.227 0.000 0.965 123 K CB -0.513 31.866 32.500 -0.202 0.000 0.730 123 K HN 0.206 nan 8.250 nan 0.000 0.449 124 F N 0.951 120.706 119.950 -0.326 0.000 2.269 124 F HA -0.151 4.376 4.527 -0.000 0.000 0.301 124 F C 2.124 177.487 175.800 -0.728 0.000 1.082 124 F CA 0.738 58.424 58.000 -0.524 0.000 1.360 124 F CB -0.360 38.295 39.000 -0.575 0.000 1.041 124 F HN 0.186 nan 8.300 nan 0.000 0.512 125 L N 0.342 121.398 121.223 -0.279 0.000 2.043 125 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 125 L C 2.255 179.073 176.870 -0.087 0.000 1.075 125 L CA 1.866 56.670 54.840 -0.059 0.000 0.752 125 L CB -0.944 41.269 42.059 0.257 0.000 0.891 125 L HN 0.079 nan 8.230 nan 0.000 0.432 126 Q N 0.095 119.822 119.800 -0.122 0.000 2.291 126 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 126 Q C 2.084 177.992 176.000 -0.152 0.000 0.976 126 Q CA 1.394 57.138 55.803 -0.099 0.000 0.875 126 Q CB -0.282 28.386 28.738 -0.116 0.000 0.927 126 Q HN 0.639 nan 8.270 nan 0.000 0.450 127 K N -0.905 119.328 120.400 -0.278 0.000 2.361 127 K HA -0.004 4.316 4.320 -0.000 0.000 0.196 127 K C 1.543 178.048 176.600 -0.158 0.000 1.039 127 K CA 0.325 56.465 56.287 -0.245 0.000 1.001 127 K CB 0.231 32.538 32.500 -0.323 0.000 0.795 127 K HN 0.149 nan 8.250 nan 0.000 0.495 128 Y N 1.720 121.855 120.300 -0.276 0.000 2.231 128 Y HA 0.000 4.550 4.550 -0.000 0.000 0.294 128 Y C 1.995 177.553 175.900 -0.571 0.000 1.120 128 Y CA 0.170 57.874 58.100 -0.660 0.000 1.141 128 Y CB -0.496 37.299 38.460 -1.109 0.000 1.022 128 Y HN -0.117 nan 8.280 nan 0.000 0.523 129 K N 0.011 120.411 120.400 0.000 0.000 2.030 129 K HA -0.246 4.074 4.320 -0.000 0.000 0.222 129 K C -0.405 176.285 176.600 0.149 0.000 1.056 129 K CA 2.659 59.074 56.287 0.213 0.000 0.957 129 K CB -1.725 30.882 32.500 0.179 0.000 0.727 129 K HN 0.208 nan 8.250 nan 0.000 0.452 130 P HA -0.216 nan 4.420 nan 0.000 0.217 130 P C 1.354 178.686 177.300 0.053 0.000 1.162 130 P CA 1.536 64.663 63.100 0.045 0.000 0.901 130 P CB -0.078 31.625 31.700 0.004 0.000 0.793 131 I N -2.686 117.885 120.570 0.002 0.000 2.179 131 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 131 I C 2.390 178.584 176.117 0.129 0.000 1.088 131 I CA 1.430 62.732 61.300 0.004 0.000 1.357 131 I CB -0.844 37.095 38.000 -0.101 0.000 1.051 131 I HN 0.031 nan 8.210 nan 0.000 0.409 132 W N 1.751 123.098 121.300 0.078 0.000 2.333 132 W HA -0.162 4.498 4.660 -0.000 0.000 0.316 132 W C 2.634 179.189 176.519 0.061 0.000 1.215 132 W CA 1.046 58.437 57.345 0.077 0.000 1.278 132 W CB -1.203 28.311 29.460 0.091 0.000 1.154 132 W HN 0.239 nan 8.180 nan 0.000 0.486 133 E N -0.202 120.172 120.200 0.290 0.000 2.108 133 E HA -0.297 4.053 4.350 -0.000 0.000 0.203 133 E C 2.100 178.770 176.600 0.116 0.000 1.022 133 E CA 1.664 58.161 56.400 0.162 0.000 0.823 133 E CB -0.512 29.258 29.700 0.117 0.000 0.744 133 E HN 0.277 nan 8.360 nan 0.000 0.456 134 Q N 0.211 120.075 119.800 0.106 0.000 2.096 134 Q HA -0.254 4.086 4.340 -0.000 0.000 0.208 134 Q C 2.289 178.323 176.000 0.056 0.000 0.993 134 Q CA 1.596 57.438 55.803 0.066 0.000 0.862 134 Q CB -0.300 28.472 28.738 0.056 0.000 0.915 134 Q HN 0.252 nan 8.270 nan 0.000 0.416 135 R N 0.037 120.594 120.500 0.094 0.000 2.081 135 R HA -0.135 4.204 4.340 -0.000 0.000 0.235 135 R C 2.478 178.786 176.300 0.014 0.000 1.131 135 R CA 1.677 57.806 56.100 0.049 0.000 0.960 135 R CB -0.350 30.023 30.300 0.122 0.000 0.856 135 R HN 0.115 nan 8.270 nan 0.000 0.436 136 S N 0.242 115.991 115.700 0.082 0.000 2.359 136 S HA -0.196 4.274 4.470 -0.000 0.000 0.222 136 S C 1.993 176.608 174.600 0.025 0.000 1.038 136 S CA 1.596 59.842 58.200 0.077 0.000 1.051 136 S CB -0.225 63.016 63.200 0.068 0.000 0.944 136 S HN 0.461 nan 8.310 nan 0.000 0.433 137 R N 0.160 120.674 120.500 0.022 0.000 2.127 137 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 137 R C 2.189 178.477 176.300 -0.019 0.000 1.134 137 R CA 1.532 57.636 56.100 0.007 0.000 0.975 137 R CB -0.423 29.885 30.300 0.013 0.000 0.865 137 R HN 0.453 nan 8.270 nan 0.000 0.447 138 I N 0.494 121.040 120.570 -0.041 0.000 2.546 138 I HA -0.186 3.984 4.170 -0.000 0.000 0.255 138 I C 2.175 178.219 176.117 -0.121 0.000 1.163 138 I CA 1.264 62.519 61.300 -0.075 0.000 1.457 138 I CB -0.593 37.353 38.000 -0.091 0.000 1.092 138 I HN 0.171 nan 8.210 nan 0.000 0.434 139 I N 0.248 120.729 120.570 -0.150 0.000 2.480 139 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 139 I C 2.308 178.383 176.117 -0.070 0.000 1.124 139 I CA 0.758 61.935 61.300 -0.205 0.000 1.444 139 I CB -0.161 37.658 38.000 -0.301 0.000 1.098 139 I HN 0.056 nan 8.210 nan 0.000 0.428 140 S N 0.406 116.096 115.700 -0.015 0.000 2.474 140 S HA 0.002 4.471 4.470 -0.000 0.000 0.235 140 S C 1.764 176.369 174.600 0.008 0.000 0.997 140 S CA 0.963 59.175 58.200 0.019 0.000 0.949 140 S CB -0.027 63.190 63.200 0.029 0.000 0.766 140 S HN 0.714 nan 8.310 nan 0.000 0.517 141 G N 1.151 109.943 108.800 -0.013 0.000 2.199 141 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.254 141 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.254 141 G C 0.591 175.489 174.900 -0.003 0.000 0.982 141 G CA 0.436 45.529 45.100 -0.011 0.000 0.632 141 G HN 0.520 nan 8.290 nan 0.000 0.529 142 Q N 0.735 120.536 119.800 0.002 0.000 2.591 142 Q HA 0.182 4.522 4.340 -0.000 0.000 0.219 142 Q C 0.430 176.432 176.000 0.002 0.000 0.981 142 Q CA 1.357 57.164 55.803 0.007 0.000 0.945 142 Q CB -0.056 28.690 28.738 0.013 0.000 0.985 142 Q HN 0.690 nan 8.270 nan 0.000 0.542 143 E N -0.357 119.840 120.200 -0.005 0.000 2.649 143 E HA 0.080 4.430 4.350 -0.000 0.000 0.308 143 E C -1.546 175.045 176.600 -0.015 0.000 1.017 143 E CA -0.493 55.902 56.400 -0.007 0.000 0.848 143 E CB 0.971 30.668 29.700 -0.004 0.000 1.240 143 E HN 0.051 nan 8.360 nan 0.000 0.421 144 Q N 2.272 122.064 119.800 -0.014 0.000 2.260 144 Q HA 0.420 4.760 4.340 -0.000 0.000 0.238 144 Q C -2.247 173.740 176.000 -0.021 0.000 0.948 144 Q CA -1.867 53.925 55.803 -0.018 0.000 0.895 144 Q CB 0.528 29.258 28.738 -0.013 0.000 1.218 144 Q HN 0.372 nan 8.270 nan 0.000 0.470 145 P HA 0.094 nan 4.420 nan 0.000 0.276 145 P C -0.555 176.734 177.300 -0.018 0.000 1.243 145 P CA -0.149 62.935 63.100 -0.026 0.000 0.768 145 P CB 0.553 32.233 31.700 -0.034 0.000 0.856 146 K N 5.156 125.547 120.400 -0.015 0.000 2.382 146 K HA 0.097 4.416 4.320 -0.000 0.000 0.275 146 K C -1.805 174.788 176.600 -0.012 0.000 1.009 146 K CA -1.572 54.709 56.287 -0.011 0.000 0.970 146 K CB -0.170 32.325 32.500 -0.008 0.000 0.934 146 K HN 0.229 nan 8.250 nan 0.000 0.479 147 P HA -0.131 nan 4.420 nan 0.000 0.218 147 P C 0.935 178.230 177.300 -0.009 0.000 1.149 147 P CA 1.046 64.141 63.100 -0.010 0.000 0.817 147 P CB 0.354 32.050 31.700 -0.008 0.000 0.785 148 E N 0.121 120.317 120.200 -0.008 0.000 2.049 148 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 148 E C 2.037 178.633 176.600 -0.008 0.000 1.007 148 E CA 1.483 57.879 56.400 -0.007 0.000 0.809 148 E CB -0.607 29.089 29.700 -0.006 0.000 0.749 148 E HN 0.464 nan 8.360 nan 0.000 0.450 149 Q N 0.073 119.867 119.800 -0.009 0.000 2.084 149 Q HA -0.113 4.226 4.340 -0.000 0.000 0.202 149 Q C 2.436 178.428 176.000 -0.014 0.000 0.978 149 Q CA 1.176 56.973 55.803 -0.011 0.000 0.844 149 Q CB -0.224 28.507 28.738 -0.012 0.000 0.898 149 Q HN 0.352 nan 8.270 nan 0.000 0.426 150 I N 0.749 121.309 120.570 -0.015 0.000 2.286 150 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 150 I C 2.476 178.585 176.117 -0.014 0.000 1.115 150 I CA 0.780 62.069 61.300 -0.017 0.000 1.392 150 I CB -0.598 37.392 38.000 -0.017 0.000 1.065 150 I HN 0.149 nan 8.210 nan 0.000 0.418 151 A N 1.258 124.072 122.820 -0.011 0.000 1.841 151 A HA -0.226 4.093 4.320 -0.000 0.000 0.216 151 A C 2.380 179.958 177.584 -0.009 0.000 1.199 151 A CA 1.666 53.697 52.037 -0.009 0.000 0.621 151 A CB -0.508 18.487 19.000 -0.008 0.000 0.835 151 A HN 0.178 nan 8.150 nan 0.000 0.445 152 K N -0.605 119.790 120.400 -0.009 0.000 2.044 152 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 152 K C 2.143 178.737 176.600 -0.009 0.000 1.049 152 K CA 1.499 57.782 56.287 -0.008 0.000 0.927 152 K CB -1.241 31.255 32.500 -0.007 0.000 0.713 152 K HN 0.506 nan 8.250 nan 0.000 0.443 153 G N 1.628 110.422 108.800 -0.011 0.000 2.514 153 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 153 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 153 G C 1.479 176.371 174.900 -0.013 0.000 1.198 153 G CA 0.736 45.828 45.100 -0.013 0.000 0.780 153 G HN 0.302 nan 8.290 nan 0.000 0.565 154 Q N 0.344 120.137 119.800 -0.012 0.000 2.065 154 Q HA -0.225 4.114 4.340 -0.000 0.000 0.213 154 Q C 2.394 178.388 176.000 -0.010 0.000 1.012 154 Q CA 2.026 57.822 55.803 -0.011 0.000 0.876 154 Q CB -0.559 28.173 28.738 -0.010 0.000 0.954 154 Q HN 0.686 nan 8.270 nan 0.000 0.413 155 E N -0.071 120.123 120.200 -0.010 0.000 2.002 155 E HA -0.200 4.150 4.350 -0.000 0.000 0.205 155 E C 2.228 178.822 176.600 -0.011 0.000 1.020 155 E CA 1.264 57.658 56.400 -0.009 0.000 0.856 155 E CB -0.339 29.356 29.700 -0.008 0.000 0.788 155 E HN 0.298 nan 8.360 nan 0.000 0.477 156 I N 0.877 121.441 120.570 -0.011 0.000 2.203 156 I HA -0.421 3.748 4.170 -0.000 0.000 0.237 156 I C 2.501 178.609 176.117 -0.014 0.000 0.993 156 I CA 1.717 63.009 61.300 -0.012 0.000 1.277 156 I CB -0.810 37.183 38.000 -0.012 0.000 0.984 156 I HN 0.091 nan 8.210 nan 0.000 0.402 157 V N 0.303 120.209 119.914 -0.015 0.000 2.324 157 V HA -0.339 3.780 4.120 -0.000 0.000 0.250 157 V C 2.437 178.522 176.094 -0.016 0.000 1.060 157 V CA 2.424 64.714 62.300 -0.016 0.000 1.042 157 V CB -0.976 30.838 31.823 -0.014 0.000 0.650 157 V HN 0.566 nan 8.190 nan 0.000 0.450 158 E N 0.521 120.713 120.200 -0.013 0.000 2.047 158 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 158 E C 2.383 178.975 176.600 -0.014 0.000 0.987 158 E CA 1.449 57.841 56.400 -0.013 0.000 0.799 158 E CB -0.272 29.422 29.700 -0.011 0.000 0.752 158 E HN 0.528 nan 8.360 nan 0.000 0.449 159 S N -0.258 115.434 115.700 -0.013 0.000 2.469 159 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 159 S C 1.638 176.228 174.600 -0.016 0.000 0.998 159 S CA 0.572 58.764 58.200 -0.014 0.000 0.957 159 S CB -0.090 63.102 63.200 -0.012 0.000 0.764 159 S HN 0.364 nan 8.310 nan 0.000 0.514 160 L N 1.327 122.539 121.223 -0.019 0.000 2.667 160 L HA 0.330 4.670 4.340 -0.000 0.000 0.232 160 L C 1.005 177.860 176.870 -0.025 0.000 1.138 160 L CA 0.074 54.900 54.840 -0.024 0.000 0.921 160 L CB -0.280 41.762 42.059 -0.028 0.000 1.180 160 L HN 0.446 nan 8.230 nan 0.000 0.487 161 N N 1.224 119.912 118.700 -0.021 0.000 2.741 161 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 161 N C 0.058 175.555 175.510 -0.022 0.000 1.112 161 N CA 0.556 53.593 53.050 -0.020 0.000 0.750 161 N CB -0.352 38.122 38.487 -0.021 0.000 1.119 161 N HN 0.490 nan 8.380 nan 0.000 0.561 162 E N 0.233 120.419 120.200 -0.023 0.000 2.341 162 E HA 0.088 4.438 4.350 -0.000 0.000 0.279 162 E C 0.897 177.487 176.600 -0.017 0.000 1.395 162 E CA -0.208 56.178 56.400 -0.024 0.000 1.648 162 E CB 0.284 29.967 29.700 -0.028 0.000 1.524 162 E HN 0.253 nan 8.360 nan 0.000 0.462 163 T N 1.487 116.033 114.554 -0.015 0.000 2.685 163 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 163 T C 1.609 176.304 174.700 -0.008 0.000 1.034 163 T CA 1.902 63.995 62.100 -0.011 0.000 1.149 163 T CB -0.197 68.665 68.868 -0.010 0.000 0.860 163 T HN 0.618 nan 8.240 nan 0.000 0.449 164 E N 0.634 120.829 120.200 -0.008 0.000 2.355 164 E HA -0.217 4.133 4.350 -0.000 0.000 0.209 164 E C 1.252 177.854 176.600 0.004 0.000 1.050 164 E CA 1.076 57.474 56.400 -0.003 0.000 0.843 164 E CB -0.371 29.326 29.700 -0.005 0.000 0.742 164 E HN 0.409 nan 8.360 nan 0.000 0.489 165 L N 0.621 121.844 121.223 0.001 0.000 3.096 165 L HA 0.400 4.740 4.340 -0.000 0.000 0.272 165 L C -0.910 175.958 176.870 -0.003 0.000 1.311 165 L CA -0.303 54.539 54.840 0.003 0.000 0.943 165 L CB 0.493 42.555 42.059 0.005 0.000 1.348 165 L HN 0.062 nan 8.230 nan 0.000 0.562 166 L N -0.888 120.333 121.223 -0.004 0.000 2.391 166 L HA 0.790 5.130 4.340 -0.000 0.000 0.266 166 L C -0.808 176.059 176.870 -0.005 0.000 1.035 166 L CA -1.218 53.618 54.840 -0.006 0.000 0.877 166 L CB 2.030 44.085 42.059 -0.006 0.000 1.504 166 L HN -0.214 nan 8.230 nan 0.000 0.503 167 V N -0.529 119.382 119.914 -0.006 0.000 2.697 167 V HA 0.253 4.373 4.120 -0.000 0.000 0.300 167 V C -1.612 174.480 176.094 -0.005 0.000 1.115 167 V CA -0.604 61.693 62.300 -0.005 0.000 0.912 167 V CB 1.693 33.512 31.823 -0.006 0.000 1.024 167 V HN 0.637 nan 8.190 nan 0.000 0.431 168 D N 3.723 124.121 120.400 -0.003 0.000 2.392 168 D HA 0.580 5.220 4.640 -0.000 0.000 0.228 168 D C 0.052 176.350 176.300 -0.003 0.000 1.074 168 D CA 0.423 54.421 54.000 -0.003 0.000 0.838 168 D CB 0.793 41.591 40.800 -0.003 0.000 1.067 168 D HN 0.733 nan 8.370 nan 0.000 0.511 182 V N 0.061 119.980 119.914 0.009 0.000 3.620 182 V HA -0.247 3.873 4.120 -0.000 0.000 0.517 182 V C -0.379 175.719 176.094 0.006 0.000 0.682 182 V CA 1.245 63.551 62.300 0.010 0.000 2.072 182 V CB -0.669 31.160 31.823 0.010 0.000 2.489 182 V HN 0.828 nan 8.190 nan 0.000 0.513 183 K N 1.858 122.263 120.400 0.009 0.000 2.651 183 K HA 0.750 5.070 4.320 -0.000 0.000 0.283 183 K C 0.890 177.487 176.600 -0.004 0.000 1.018 183 K CA 0.247 56.538 56.287 0.006 0.000 1.127 183 K CB 0.695 33.205 32.500 0.016 0.000 1.501 183 K HN 1.524 nan 8.250 nan 0.000 0.608 184 G N 0.335 109.130 108.800 -0.007 0.000 2.771 184 G HA2 0.060 4.020 3.960 -0.000 0.000 0.242 184 G HA3 0.060 4.020 3.960 -0.000 0.000 0.242 184 G C -0.239 174.646 174.900 -0.026 0.000 1.233 184 G CA -0.365 44.716 45.100 -0.030 0.000 0.858 184 G HN 0.539 nan 8.290 nan 0.000 0.591 185 I N 2.032 122.559 120.570 -0.071 0.000 2.792 185 I HA 0.021 4.190 4.170 -0.000 0.000 0.284 185 I C -1.766 174.399 176.117 0.081 0.000 1.166 185 I CA -0.768 60.511 61.300 -0.036 0.000 1.375 185 I CB 0.196 38.107 38.000 -0.148 0.000 1.421 185 I HN 0.156 nan 8.210 nan 0.000 0.544 186 P HA 0.103 nan 4.420 nan 0.000 0.271 186 P C -0.119 177.290 177.300 0.183 0.000 1.220 186 P CA -0.049 63.120 63.100 0.116 0.000 0.768 186 P CB 0.766 32.511 31.700 0.076 0.000 0.848 187 S N 0.457 116.257 115.700 0.167 0.000 3.711 187 S HA -0.226 4.244 4.470 -0.000 0.000 0.374 187 S C 0.375 175.131 174.600 0.261 0.000 0.969 187 S CA 0.410 58.707 58.200 0.163 0.000 1.198 187 S CB -2.311 60.942 63.200 0.089 0.000 0.903 187 S HN 0.549 nan 8.310 nan 0.000 0.493 188 F N 0.778 120.818 119.950 0.150 0.000 2.085 188 F HA 0.199 4.726 4.527 -0.000 0.000 0.284 188 F C 1.821 177.608 175.800 -0.023 0.000 1.127 188 F CA 1.211 59.294 58.000 0.138 0.000 1.164 188 F CB -0.432 38.445 39.000 -0.205 0.000 1.035 188 F HN 0.388 nan 8.300 nan 0.000 0.481 189 W N 0.816 122.275 121.300 0.265 0.000 2.364 189 W HA -0.182 4.478 4.660 -0.000 0.000 0.281 189 W C 2.407 178.894 176.519 -0.054 0.000 1.219 189 W CA 0.906 58.291 57.345 0.067 0.000 1.220 189 W CB -0.643 28.890 29.460 0.121 0.000 1.127 189 W HN 0.135 nan 8.180 nan 0.000 0.556 190 L N 0.133 121.437 121.223 0.135 0.000 2.005 190 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 190 L C 1.959 178.761 176.870 -0.113 0.000 1.072 190 L CA 2.294 57.146 54.840 0.021 0.000 0.744 190 L CB -1.312 40.773 42.059 0.044 0.000 0.895 190 L HN -0.042 nan 8.230 nan 0.000 0.433 191 T N 0.687 115.126 114.554 -0.192 0.000 2.708 191 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 191 T C 1.977 176.447 174.700 -0.383 0.000 1.037 191 T CA 1.491 63.371 62.100 -0.366 0.000 1.146 191 T CB -0.372 68.074 68.868 -0.704 0.000 0.865 191 T HN 0.553 nan 8.240 nan 0.000 0.435 192 A N 1.147 123.712 122.820 -0.426 0.000 1.917 192 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 192 A C 2.281 179.742 177.584 -0.204 0.000 1.182 192 A CA 1.408 53.257 52.037 -0.313 0.000 0.633 192 A CB -0.877 17.864 19.000 -0.432 0.000 0.819 192 A HN 0.501 nan 8.150 nan 0.000 0.448 193 L N -0.641 120.464 121.223 -0.197 0.000 2.156 193 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 193 L C 2.288 179.022 176.870 -0.226 0.000 1.095 193 L CA 0.960 55.661 54.840 -0.232 0.000 0.770 193 L CB -0.496 41.404 42.059 -0.265 0.000 0.914 193 L HN 0.417 nan 8.230 nan 0.000 0.439 194 E N 0.252 120.334 120.200 -0.196 0.000 2.401 194 E HA -0.166 4.183 4.350 -0.000 0.000 0.199 194 E C 0.990 177.518 176.600 -0.121 0.000 1.023 194 E CA 0.918 57.222 56.400 -0.159 0.000 0.859 194 E CB -0.209 29.400 29.700 -0.151 0.000 0.780 194 E HN 0.685 nan 8.360 nan 0.000 0.523 195 N N 0.052 118.690 118.700 -0.102 0.000 2.250 195 N HA 0.033 4.773 4.740 -0.000 0.000 0.190 195 N C -0.066 175.461 175.510 0.029 0.000 1.116 195 N CA -0.330 52.728 53.050 0.012 0.000 0.881 195 N CB 0.546 39.096 38.487 0.106 0.000 1.006 195 N HN -0.058 nan 8.380 nan 0.000 0.491 196 L N 2.825 123.921 121.223 -0.213 0.000 2.454 196 L HA 0.224 4.563 4.340 -0.000 0.000 0.284 196 L C -1.732 174.975 176.870 -0.272 0.000 1.139 196 L CA -1.680 52.855 54.840 -0.508 0.000 0.911 196 L CB 0.509 42.191 42.059 -0.628 0.000 1.262 196 L HN -0.127 nan 8.230 nan 0.000 0.453 197 P HA -0.358 nan 4.420 nan 0.000 0.224 197 P C 1.412 178.674 177.300 -0.064 0.000 1.031 197 P CA 2.077 65.143 63.100 -0.057 0.000 1.031 197 P CB 0.052 31.748 31.700 -0.008 0.000 0.742 198 I N -2.352 118.172 120.570 -0.078 0.000 2.406 198 I HA -0.104 4.065 4.170 -0.000 0.000 0.249 198 I C 2.296 178.384 176.117 -0.049 0.000 1.122 198 I CA 1.239 62.512 61.300 -0.044 0.000 1.431 198 I CB -1.608 36.379 38.000 -0.023 0.000 1.087 198 I HN -0.118 nan 8.210 nan 0.000 0.424 199 V N 2.186 122.042 119.914 -0.096 0.000 2.221 199 V HA -0.311 3.809 4.120 -0.000 0.000 0.242 199 V C 2.962 178.987 176.094 -0.115 0.000 1.041 199 V CA 1.917 64.154 62.300 -0.105 0.000 0.995 199 V CB -1.323 30.388 31.823 -0.188 0.000 0.635 199 V HN 0.626 nan 8.190 nan 0.000 0.448 200 C N 0.771 119.977 119.300 -0.155 0.000 2.383 200 C HA -0.327 4.133 4.460 -0.000 0.000 0.271 200 C C 2.163 177.105 174.990 -0.080 0.000 1.138 200 C CA 1.133 60.070 59.018 -0.136 0.000 1.836 200 C CB -1.877 25.795 27.740 -0.113 0.000 2.155 200 C HN 0.611 nan 8.230 nan 0.000 0.460 201 D N 0.940 121.311 120.400 -0.049 0.000 2.403 201 D HA -0.043 4.597 4.640 -0.000 0.000 0.227 201 D C 2.099 178.401 176.300 0.004 0.000 0.995 201 D CA 1.901 55.889 54.000 -0.018 0.000 0.928 201 D CB -0.218 40.577 40.800 -0.009 0.000 0.887 201 D HN 0.916 nan 8.370 nan 0.000 0.529 202 T N -2.037 112.521 114.554 0.007 0.000 3.044 202 T HA 0.124 4.474 4.350 -0.000 0.000 0.260 202 T C 0.803 175.559 174.700 0.093 0.000 1.019 202 T CA -0.539 61.602 62.100 0.069 0.000 0.921 202 T CB -0.189 68.760 68.868 0.135 0.000 1.053 202 T HN 0.026 nan 8.240 nan 0.000 0.533 203 I N 2.500 123.068 120.570 -0.004 0.000 2.337 203 I HA 0.542 4.711 4.170 -0.000 0.000 0.291 203 I C 0.315 176.463 176.117 0.052 0.000 1.046 203 I CA -0.879 60.420 61.300 -0.002 0.000 1.324 203 I CB 0.349 38.252 38.000 -0.162 0.000 1.409 203 I HN 0.132 nan 8.210 nan 0.000 0.494 204 T N 1.130 115.754 114.554 0.116 0.000 2.868 204 T HA 0.231 4.581 4.350 -0.000 0.000 0.292 204 T C 0.709 175.465 174.700 0.094 0.000 1.028 204 T CA -0.233 61.927 62.100 0.099 0.000 1.059 204 T CB 0.880 69.818 68.868 0.118 0.000 0.991 204 T HN 0.633 nan 8.240 nan 0.000 0.531 205 D N 0.573 121.018 120.400 0.074 0.000 2.116 205 D HA -0.109 4.531 4.640 -0.000 0.000 0.193 205 D C 2.178 178.540 176.300 0.103 0.000 0.998 205 D CA 1.382 55.426 54.000 0.073 0.000 0.836 205 D CB -0.212 40.625 40.800 0.062 0.000 0.951 205 D HN 0.619 nan 8.370 nan 0.000 0.449 206 R N 0.079 120.649 120.500 0.117 0.000 2.120 206 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 206 R C 0.861 177.257 176.300 0.162 0.000 1.123 206 R CA 1.645 57.833 56.100 0.146 0.000 0.975 206 R CB 0.019 30.398 30.300 0.133 0.000 0.866 206 R HN 0.315 nan 8.270 nan 0.000 0.446 207 D N -1.277 119.247 120.400 0.206 0.000 2.328 207 D HA 0.063 4.703 4.640 -0.000 0.000 0.221 207 D C 1.118 177.596 176.300 0.298 0.000 1.072 207 D CA 0.439 54.637 54.000 0.329 0.000 0.850 207 D CB 0.306 41.498 40.800 0.654 0.000 0.922 207 D HN 0.167 nan 8.370 nan 0.000 0.516 208 A N 1.582 124.501 122.820 0.165 0.000 1.854 208 A HA -0.174 4.145 4.320 -0.000 0.000 0.214 208 A C 2.005 179.665 177.584 0.127 0.000 1.192 208 A CA 1.032 53.138 52.037 0.116 0.000 0.611 208 A CB -0.545 18.495 19.000 0.067 0.000 0.832 208 A HN 0.231 nan 8.150 nan 0.000 0.442 209 E N 0.140 120.409 120.200 0.116 0.000 2.187 209 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 209 E C 1.872 178.507 176.600 0.059 0.000 1.004 209 E CA 1.520 58.007 56.400 0.145 0.000 0.813 209 E CB -0.546 29.317 29.700 0.271 0.000 0.736 209 E HN 0.457 nan 8.360 nan 0.000 0.468 210 V N 1.658 121.470 119.914 -0.169 0.000 2.255 210 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 210 V C 2.317 178.622 176.094 0.351 0.000 1.038 210 V CA 1.264 63.361 62.300 -0.339 0.000 1.008 210 V CB -0.511 31.076 31.823 -0.392 0.000 0.645 210 V HN 0.240 nan 8.190 nan 0.000 0.449 211 L N 0.280 121.790 121.223 0.477 0.000 2.556 211 L HA -0.210 4.130 4.340 -0.000 0.000 0.230 211 L C 2.403 179.462 176.870 0.314 0.000 1.163 211 L CA 1.108 56.246 54.840 0.497 0.000 0.819 211 L CB -0.494 41.736 42.059 0.284 0.000 0.939 211 L HN 0.422 nan 8.230 nan 0.000 0.452 212 E N -0.335 119.981 120.200 0.192 0.000 2.274 212 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 212 E C 0.993 177.544 176.600 -0.082 0.000 0.996 212 E CA 0.978 57.372 56.400 -0.011 0.000 0.840 212 E CB 0.050 29.632 29.700 -0.196 0.000 0.772 212 E HN 0.505 nan 8.360 nan 0.000 0.491 213 Y N -0.498 119.963 120.300 0.269 0.000 2.532 213 Y HA 0.218 4.768 4.550 -0.000 0.000 0.283 213 Y C -0.060 175.982 175.900 0.236 0.000 1.181 213 Y CA -0.615 57.642 58.100 0.263 0.000 1.256 213 Y CB 0.309 38.927 38.460 0.264 0.000 1.112 213 Y HN -0.006 nan 8.280 nan 0.000 0.521 214 L N 1.021 122.368 121.223 0.206 0.000 2.281 214 L HA 0.221 4.561 4.340 -0.000 0.000 0.285 214 L C 0.671 177.529 176.870 -0.021 0.000 1.074 214 L CA 0.441 55.149 54.840 -0.221 0.000 0.817 214 L CB 1.100 43.067 42.059 -0.153 0.000 1.168 214 L HN 0.239 nan 8.230 nan 0.000 0.434 215 Q N 2.122 121.827 119.800 -0.160 0.000 2.349 215 Q HA 0.195 4.535 4.340 -0.000 0.000 0.209 215 Q C -0.476 175.352 176.000 -0.287 0.000 0.920 215 Q CA 0.493 56.274 55.803 -0.037 0.000 0.901 215 Q CB 0.733 29.471 28.738 -0.001 0.000 1.021 215 Q HN 0.799 nan 8.270 nan 0.000 0.519 216 D N -1.043 118.931 120.400 -0.710 0.000 2.706 216 D HA 0.265 4.905 4.640 -0.000 0.000 0.227 216 D C -1.743 173.926 176.300 -1.052 0.000 1.233 216 D CA -0.437 52.930 54.000 -1.055 0.000 0.768 216 D CB 1.301 41.858 40.800 -0.404 0.000 1.490 216 D HN -0.072 nan 8.370 nan 0.000 0.458 217 I N 2.361 122.131 120.570 -1.334 0.000 2.389 217 I HA 0.658 4.828 4.170 -0.000 0.000 0.288 217 I C 0.754 176.472 176.117 -0.666 0.000 0.999 217 I CA -0.688 60.022 61.300 -0.983 0.000 1.129 217 I CB 1.741 39.149 38.000 -0.988 0.000 1.288 217 I HN 0.423 nan 8.210 nan 0.000 0.444 218 G N 6.107 114.626 108.800 -0.467 0.000 2.537 218 G HA2 0.771 4.731 3.960 -0.000 0.000 0.323 218 G HA3 0.771 4.731 3.960 -0.000 0.000 0.323 218 G C -1.481 173.294 174.900 -0.208 0.000 1.207 218 G CA -0.578 44.355 45.100 -0.279 0.000 0.976 218 G HN 0.468 nan 8.290 nan 0.000 0.487 219 L N -0.387 120.780 121.223 -0.094 0.000 2.381 219 L HA 0.733 5.073 4.340 -0.000 0.000 0.268 219 L C -0.744 176.133 176.870 0.012 0.000 0.997 219 L CA -0.664 54.139 54.840 -0.061 0.000 0.818 219 L CB 2.384 44.394 42.059 -0.081 0.000 1.310 219 L HN 0.582 nan 8.230 nan 0.000 0.416 220 E N 1.732 121.902 120.200 -0.050 0.000 2.335 220 E HA 0.327 4.677 4.350 -0.000 0.000 0.280 220 E C -1.831 174.730 176.600 -0.065 0.000 0.918 220 E CA -0.591 55.814 56.400 0.008 0.000 0.765 220 E CB 2.288 32.016 29.700 0.046 0.000 1.218 220 E HN 0.369 nan 8.360 nan 0.000 0.425 221 Y N 1.295 121.658 120.300 0.106 0.000 2.496 221 Y HA 0.585 5.134 4.550 -0.000 0.000 0.325 221 Y C 0.040 176.055 175.900 0.192 0.000 1.271 221 Y CA -0.595 57.592 58.100 0.145 0.000 1.368 221 Y CB 0.990 39.422 38.460 -0.047 0.000 1.415 221 Y HN 0.283 nan 8.280 nan 0.000 0.527 222 L N 0.271 121.810 121.223 0.527 0.000 2.476 222 L HA 0.356 4.696 4.340 -0.000 0.000 0.269 222 L C -0.233 176.828 176.870 0.319 0.000 0.965 222 L CA -0.193 54.845 54.840 0.330 0.000 0.845 222 L CB 2.119 44.270 42.059 0.153 0.000 1.259 222 L HN 0.681 nan 8.230 nan 0.000 0.403 223 T N -1.969 112.736 114.554 0.252 0.000 2.975 223 T HA 0.036 4.386 4.350 -0.000 0.000 0.257 223 T C 0.290 175.056 174.700 0.111 0.000 1.003 223 T CA -0.123 62.076 62.100 0.164 0.000 0.932 223 T CB 0.034 69.018 68.868 0.192 0.000 1.087 223 T HN 0.532 nan 8.240 nan 0.000 0.512 224 D N 2.519 122.991 120.400 0.121 0.000 2.892 224 D HA 0.398 5.038 4.640 -0.000 0.000 0.229 224 D C 1.362 177.714 176.300 0.087 0.000 1.124 224 D CA 0.754 54.811 54.000 0.095 0.000 1.060 224 D CB -0.634 40.224 40.800 0.097 0.000 1.182 224 D HN 0.488 nan 8.370 nan 0.000 0.439 225 G N -0.062 108.780 108.800 0.070 0.000 2.680 225 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.222 225 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.222 225 G C 0.086 175.017 174.900 0.051 0.000 1.460 225 G CA -0.899 44.231 45.100 0.050 0.000 1.275 225 G HN 0.333 nan 8.290 nan 0.000 0.506 226 R N 1.953 122.495 120.500 0.070 0.000 2.738 226 R HA 0.497 4.837 4.340 -0.000 0.000 0.275 226 R C -2.276 174.077 176.300 0.087 0.000 1.121 226 R CA -0.569 55.584 56.100 0.089 0.000 1.207 226 R CB 0.406 30.770 30.300 0.106 0.000 1.141 226 R HN 0.354 nan 8.270 nan 0.000 0.571 227 P HA 0.439 nan 4.420 nan 0.000 0.296 227 P C -0.919 176.284 177.300 -0.162 0.000 1.301 227 P CA -0.398 62.621 63.100 -0.134 0.000 0.862 227 P CB 2.116 33.656 31.700 -0.268 0.000 1.046 228 G N 1.232 109.934 108.800 -0.165 0.000 2.323 228 G HA2 0.528 4.488 3.960 -0.000 0.000 0.291 228 G HA3 0.528 4.488 3.960 -0.000 0.000 0.291 228 G C -2.030 172.785 174.900 -0.141 0.000 1.278 228 G CA -0.764 43.988 45.100 -0.581 0.000 0.860 228 G HN 0.513 nan 8.290 nan 0.000 0.504 229 F N -1.515 118.200 119.950 -0.392 0.000 2.645 229 F HA 0.911 5.438 4.527 -0.000 0.000 0.310 229 F C -0.931 174.719 175.800 -0.251 0.000 1.102 229 F CA -1.403 56.422 58.000 -0.290 0.000 0.952 229 F CB 1.842 40.602 39.000 -0.400 0.000 1.326 229 F HN 0.489 nan 8.300 nan 0.000 0.456 230 K N 2.132 122.517 120.400 -0.025 0.000 2.324 230 K HA 0.648 4.968 4.320 -0.000 0.000 0.253 230 K C -1.505 175.161 176.600 0.110 0.000 0.932 230 K CA -0.639 55.621 56.287 -0.045 0.000 0.799 230 K CB 2.309 34.770 32.500 -0.066 0.000 1.154 230 K HN 0.662 nan 8.250 nan 0.000 0.425 231 L N 4.832 126.156 121.223 0.169 0.000 2.265 231 L HA 0.372 4.712 4.340 -0.000 0.000 0.289 231 L C -1.066 175.862 176.870 0.097 0.000 1.033 231 L CA -1.036 53.874 54.840 0.115 0.000 0.814 231 L CB 0.600 42.827 42.059 0.281 0.000 1.203 231 L HN 0.311 nan 8.230 nan 0.000 0.423 232 L N 4.533 125.708 121.223 -0.081 0.000 2.272 232 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 232 L C -0.556 176.252 176.870 -0.105 0.000 1.032 232 L CA 0.111 54.969 54.840 0.030 0.000 0.810 232 L CB 0.828 42.888 42.059 0.002 0.000 1.205 232 L HN 0.221 nan 8.230 nan 0.000 0.422 233 F N 2.512 122.504 119.950 0.070 0.000 2.361 233 F HA 0.489 5.016 4.527 -0.000 0.000 0.364 233 F C 0.741 176.525 175.800 -0.027 0.000 1.120 233 F CA -0.715 57.278 58.000 -0.012 0.000 1.102 233 F CB 0.814 39.936 39.000 0.203 0.000 1.183 233 F HN 0.319 nan 8.300 nan 0.000 0.476 234 R N 3.093 123.566 120.500 -0.045 0.000 2.216 234 R HA 0.448 4.788 4.340 -0.000 0.000 0.332 234 R C -1.197 175.057 176.300 -0.077 0.000 1.056 234 R CA -0.186 55.911 56.100 -0.006 0.000 0.901 234 R CB 0.370 30.628 30.300 -0.070 0.000 1.039 234 R HN 0.426 nan 8.270 nan 0.000 0.456 235 F N 0.937 120.973 119.950 0.142 0.000 2.470 235 F HA 0.129 4.655 4.527 -0.000 0.000 0.329 235 F C 0.772 176.630 175.800 0.097 0.000 1.072 235 F CA -0.712 57.387 58.000 0.164 0.000 0.989 235 F CB 1.268 40.403 39.000 0.225 0.000 1.193 235 F HN 0.406 nan 8.300 nan 0.000 0.481 236 D N 1.335 121.914 120.400 0.297 0.000 2.541 236 D HA -0.003 4.636 4.640 -0.000 0.000 0.231 236 D C 1.404 177.766 176.300 0.104 0.000 1.163 236 D CA 0.466 54.583 54.000 0.196 0.000 1.077 236 D CB 0.209 41.162 40.800 0.254 0.000 1.110 236 D HN 0.495 nan 8.370 nan 0.000 0.499 237 S N 2.120 117.863 115.700 0.071 0.000 2.407 237 S HA -0.335 4.135 4.470 -0.000 0.000 0.244 237 S C 2.052 176.619 174.600 -0.055 0.000 1.077 237 S CA 2.490 60.684 58.200 -0.011 0.000 1.159 237 S CB -0.320 62.889 63.200 0.016 0.000 1.045 237 S HN 0.639 nan 8.310 nan 0.000 0.438 238 S N 0.920 116.614 115.700 -0.010 0.000 2.402 238 S HA -0.001 4.469 4.470 -0.000 0.000 0.233 238 S C 1.755 176.335 174.600 -0.033 0.000 1.030 238 S CA 1.335 59.525 58.200 -0.015 0.000 1.003 238 S CB -0.607 62.603 63.200 0.017 0.000 0.813 238 S HN 0.813 nan 8.310 nan 0.000 0.477 239 A N 1.157 123.963 122.820 -0.023 0.000 2.192 239 A HA 0.349 4.669 4.320 -0.000 0.000 0.208 239 A C 0.800 178.154 177.584 -0.384 0.000 1.220 239 A CA -0.289 51.731 52.037 -0.027 0.000 0.900 239 A CB -0.419 18.718 19.000 0.228 0.000 0.937 239 A HN 0.592 nan 8.150 nan 0.000 0.487 240 N N 1.138 119.480 118.700 -0.596 0.000 2.414 240 N HA 0.078 4.818 4.740 -0.000 0.000 0.268 240 N C -1.959 173.109 175.510 -0.738 0.000 1.286 240 N CA -0.888 51.529 53.050 -1.055 0.000 0.896 240 N CB 0.999 39.017 38.487 -0.781 0.000 1.093 240 N HN 0.005 nan 8.380 nan 0.000 0.480 241 P HA 0.061 nan 4.420 nan 0.000 0.235 241 P C 0.069 176.768 177.300 -1.001 0.000 1.177 241 P CA 0.587 63.204 63.100 -0.805 0.000 0.785 241 P CB 0.237 31.393 31.700 -0.907 0.000 0.885 242 F N 0.177 119.711 119.950 -0.694 0.000 2.074 242 F HA 0.116 4.642 4.527 -0.000 0.000 0.290 242 F C 1.169 176.779 175.800 -0.318 0.000 1.118 242 F CA 0.831 58.569 58.000 -0.437 0.000 1.199 242 F CB -0.896 37.918 39.000 -0.310 0.000 1.012 242 F HN -0.204 nan 8.300 nan 0.000 0.472 243 F N -2.172 117.590 119.950 -0.314 0.000 2.556 243 F HA 0.462 4.989 4.527 -0.000 0.000 0.314 243 F C 0.806 176.395 175.800 -0.351 0.000 1.106 243 F CA -1.219 56.509 58.000 -0.454 0.000 0.911 243 F CB 0.537 39.000 39.000 -0.895 0.000 1.190 243 F HN -0.090 nan 8.300 nan 0.000 0.448 244 T N -1.964 112.540 114.554 -0.083 0.000 3.163 244 T HA 0.010 4.360 4.350 -0.000 0.000 0.260 244 T C 0.440 175.140 174.700 -0.001 0.000 1.156 244 T CA -0.005 62.044 62.100 -0.085 0.000 1.072 244 T CB -0.774 68.054 68.868 -0.066 0.000 0.937 244 T HN 0.584 nan 8.240 nan 0.000 0.528 245 N N 2.236 121.013 118.700 0.129 0.000 2.395 245 N HA -0.002 4.738 4.740 -0.000 0.000 0.246 245 N C 0.479 176.088 175.510 0.165 0.000 1.246 245 N CA 0.222 53.328 53.050 0.094 0.000 0.879 245 N CB 0.995 39.407 38.487 -0.125 0.000 1.098 245 N HN 0.245 nan 8.380 nan 0.000 0.444 246 D N 1.203 121.664 120.400 0.102 0.000 2.369 246 D HA 0.286 4.926 4.640 -0.000 0.000 0.231 246 D C 0.039 176.454 176.300 0.191 0.000 0.967 246 D CA 0.640 54.719 54.000 0.133 0.000 0.905 246 D CB 0.591 41.432 40.800 0.068 0.000 1.044 246 D HN 0.426 nan 8.370 nan 0.000 0.487 247 I N 1.913 122.556 120.570 0.123 0.000 2.468 247 I HA 0.186 4.356 4.170 -0.000 0.000 0.285 247 I C -0.226 175.921 176.117 0.050 0.000 1.039 247 I CA -0.500 60.881 61.300 0.135 0.000 1.074 247 I CB 2.253 40.306 38.000 0.087 0.000 1.228 247 I HN -0.152 nan 8.210 nan 0.000 0.436 248 L N 5.467 126.736 121.223 0.076 0.000 2.770 248 L HA 0.740 5.080 4.340 -0.000 0.000 0.229 248 L C 0.013 176.965 176.870 0.137 0.000 1.173 248 L CA -0.424 54.277 54.840 -0.232 0.000 0.871 248 L CB 1.537 43.105 42.059 -0.818 0.000 1.682 248 L HN 0.840 nan 8.230 nan 0.000 0.523 249 c N -1.123 117.647 118.600 0.283 0.000 2.854 249 c HA 0.470 5.040 4.570 -0.000 0.000 0.285 249 c C -1.291 173.086 174.090 0.480 0.000 1.255 249 c CA -1.442 55.263 56.329 0.626 0.000 1.214 249 c CB 1.082 43.775 42.510 0.306 0.000 1.297 249 c HN 0.881 nan 8.230 nan 0.000 0.441 250 K N -0.041 120.495 120.400 0.226 0.000 2.557 250 K HA 0.761 5.081 4.320 -0.000 0.000 0.261 250 K C -1.254 175.122 176.600 -0.374 0.000 0.932 250 K CA 0.135 56.314 56.287 -0.179 0.000 0.829 250 K CB 2.085 34.348 32.500 -0.396 0.000 1.358 250 K HN 1.039 nan 8.250 nan 0.000 0.430 251 T N 3.372 117.555 114.554 -0.619 0.000 2.792 251 T HA 0.441 4.790 4.350 -0.000 0.000 0.280 251 T C -1.278 172.713 174.700 -1.181 0.000 0.990 251 T CA -0.338 61.270 62.100 -0.820 0.000 0.960 251 T CB 0.282 68.683 68.868 -0.779 0.000 0.939 251 T HN 0.347 nan 8.240 nan 0.000 0.439 252 Y N 1.833 121.425 120.300 -1.180 0.000 2.341 252 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 252 Y C -0.484 174.638 175.900 -1.298 0.000 1.014 252 Y CA -1.118 56.312 58.100 -1.116 0.000 1.111 252 Y CB 1.057 38.744 38.460 -1.288 0.000 1.194 252 Y HN 0.541 nan 8.280 nan 0.000 0.462 253 F N 3.036 122.657 119.950 -0.548 0.000 2.444 253 F HA 0.429 4.956 4.527 -0.000 0.000 0.342 253 F C -0.899 174.724 175.800 -0.294 0.000 1.121 253 F CA -1.401 56.336 58.000 -0.439 0.000 0.997 253 F CB 0.682 39.559 39.000 -0.206 0.000 1.130 253 F HN 0.313 nan 8.300 nan 0.000 0.454 254 Y N 1.011 121.328 120.300 0.028 0.000 2.352 254 Y HA 0.379 4.929 4.550 -0.000 0.000 0.326 254 Y C 0.203 176.193 175.900 0.150 0.000 1.166 254 Y CA -1.605 56.514 58.100 0.033 0.000 1.182 254 Y CB 0.736 39.162 38.460 -0.056 0.000 1.216 254 Y HN 0.518 nan 8.280 nan 0.000 0.474 255 Q N 3.166 123.170 119.800 0.341 0.000 2.314 255 Q HA 0.160 4.500 4.340 -0.000 0.000 0.258 255 Q C 1.015 177.150 176.000 0.226 0.000 0.954 255 Q CA -0.866 55.078 55.803 0.236 0.000 0.890 255 Q CB 1.135 29.985 28.738 0.186 0.000 1.210 255 Q HN 0.671 nan 8.270 nan 0.000 0.410 256 K N 2.810 123.303 120.400 0.154 0.000 2.127 256 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 256 K C -0.005 176.660 176.600 0.108 0.000 1.050 256 K CA 2.018 58.378 56.287 0.122 0.000 0.929 256 K CB -0.766 31.772 32.500 0.064 0.000 0.715 256 K HN 0.899 nan 8.250 nan 0.000 0.457 257 E N 1.892 122.146 120.200 0.089 0.000 2.229 257 E HA 0.320 4.670 4.350 -0.000 0.000 0.283 257 E C -0.638 176.009 176.600 0.079 0.000 1.030 257 E CA -0.904 55.531 56.400 0.058 0.000 0.836 257 E CB 0.787 30.505 29.700 0.030 0.000 1.068 257 E HN -0.055 nan 8.360 nan 0.000 0.401 258 L N 2.840 124.091 121.223 0.047 0.000 2.467 258 L HA 0.196 4.536 4.340 -0.000 0.000 0.270 258 L C 1.187 178.137 176.870 0.133 0.000 1.205 258 L CA 0.692 55.544 54.840 0.020 0.000 0.828 258 L CB 0.405 42.442 42.059 -0.037 0.000 1.101 258 L HN 0.819 nan 8.230 nan 0.000 0.479 259 G N 0.170 109.044 108.800 0.123 0.000 2.588 259 G HA2 0.012 3.972 3.960 -0.000 0.000 0.278 259 G HA3 0.012 3.972 3.960 -0.000 0.000 0.278 259 G C 0.676 175.746 174.900 0.283 0.000 1.307 259 G CA -0.155 45.058 45.100 0.188 0.000 1.016 259 G HN 0.757 nan 8.290 nan 0.000 0.503 260 Y N 0.135 120.507 120.300 0.120 0.000 2.128 260 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 260 Y C 3.012 178.891 175.900 -0.036 0.000 1.154 260 Y CA 1.785 59.934 58.100 0.081 0.000 1.149 260 Y CB 0.016 38.512 38.460 0.061 0.000 0.976 260 Y HN 0.502 nan 8.280 nan 0.000 0.505 261 S N -0.309 115.398 115.700 0.013 0.000 2.528 261 S HA -0.028 4.442 4.470 -0.000 0.000 0.244 261 S C 1.582 176.126 174.600 -0.093 0.000 0.982 261 S CA 0.824 58.945 58.200 -0.131 0.000 0.953 261 S CB -0.708 62.456 63.200 -0.060 0.000 0.754 261 S HN 0.870 nan 8.310 nan 0.000 0.529 262 G N 0.549 109.329 108.800 -0.032 0.000 2.143 262 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 262 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 262 G C -0.432 174.413 174.900 -0.092 0.000 0.991 262 G CA 0.306 45.382 45.100 -0.041 0.000 0.689 262 G HN 0.633 nan 8.290 nan 0.000 0.522 263 D N -1.104 119.238 120.400 -0.097 0.000 2.621 263 D HA 0.732 5.371 4.640 -0.000 0.000 0.255 263 D C 0.376 176.547 176.300 -0.216 0.000 1.122 263 D CA -0.661 53.231 54.000 -0.180 0.000 1.096 263 D CB 0.568 41.371 40.800 0.004 0.000 1.282 263 D HN 0.053 nan 8.370 nan 0.000 0.619 264 F N -0.047 119.864 119.950 -0.066 0.000 2.380 264 F HA 0.537 5.064 4.527 -0.000 0.000 0.321 264 F C 0.235 176.017 175.800 -0.029 0.000 1.103 264 F CA -0.852 57.093 58.000 -0.091 0.000 1.067 264 F CB 0.433 39.245 39.000 -0.313 0.000 1.265 264 F HN -0.032 nan 8.300 nan 0.000 0.517 265 I N 0.984 121.737 120.570 0.304 0.000 2.509 265 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 265 I C -1.134 175.237 176.117 0.424 0.000 1.020 265 I CA -1.160 60.330 61.300 0.315 0.000 1.088 265 I CB 1.384 39.530 38.000 0.243 0.000 1.267 265 I HN 0.340 nan 8.210 nan 0.000 0.430 266 Y N 3.559 123.947 120.300 0.147 0.000 2.717 266 Y HA -0.080 4.470 4.550 -0.000 0.000 0.330 266 Y C 1.066 177.082 175.900 0.193 0.000 1.217 266 Y CA 0.272 58.408 58.100 0.060 0.000 1.506 266 Y CB 0.136 38.169 38.460 -0.711 0.000 1.268 266 Y HN 0.589 nan 8.280 nan 0.000 0.561 267 D N 0.790 121.424 120.400 0.391 0.000 2.269 267 D HA -0.036 4.604 4.640 -0.000 0.000 0.220 267 D C -0.001 176.645 176.300 0.576 0.000 0.962 267 D CA 1.441 55.693 54.000 0.420 0.000 0.884 267 D CB 0.433 41.469 40.800 0.393 0.000 1.023 267 D HN 0.718 nan 8.370 nan 0.000 0.484 268 H N -2.378 116.937 119.070 0.409 0.000 2.895 268 H HA 0.527 5.083 4.556 -0.000 0.000 0.258 268 H C -1.906 173.646 175.328 0.374 0.000 1.423 268 H CA -0.659 55.638 56.048 0.416 0.000 1.235 268 H CB 0.126 30.016 29.762 0.213 0.000 1.818 268 H HN 0.030 nan 8.280 nan 0.000 0.457 269 A N 0.654 123.436 122.820 -0.063 0.000 2.356 269 A HA 0.592 4.912 4.320 -0.000 0.000 0.323 269 A C -0.634 176.725 177.584 -0.375 0.000 1.119 269 A CA -0.674 51.131 52.037 -0.387 0.000 0.790 269 A CB 1.480 20.197 19.000 -0.472 0.000 1.273 269 A HN 0.609 nan 8.150 nan 0.000 0.452 270 E N 0.713 120.673 120.200 -0.400 0.000 2.182 270 E HA 0.452 4.802 4.350 -0.000 0.000 0.258 270 E C 0.220 176.678 176.600 -0.237 0.000 0.879 270 E CA -0.471 55.823 56.400 -0.177 0.000 0.754 270 E CB 1.552 31.282 29.700 0.050 0.000 1.162 270 E HN 0.901 nan 8.360 nan 0.000 0.419 271 G N 1.284 109.975 108.800 -0.182 0.000 2.544 271 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.242 271 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.242 271 G C 0.564 175.431 174.900 -0.055 0.000 1.247 271 G CA -0.453 44.562 45.100 -0.141 0.000 0.840 271 G HN 0.699 nan 8.290 nan 0.000 0.578 272 c N 1.035 119.645 118.600 0.017 0.000 2.791 272 c HA 0.317 4.887 4.570 -0.000 0.000 0.270 272 c C 0.816 174.844 174.090 -0.103 0.000 1.257 272 c CA 0.433 56.745 56.329 -0.028 0.000 1.699 272 c CB -2.041 40.472 42.510 0.005 0.000 1.904 272 c HN 1.056 nan 8.230 nan 0.000 0.603 273 E N 0.802 120.961 120.200 -0.068 0.000 9.198 273 E HA -0.254 4.096 4.350 -0.000 0.000 0.446 273 E C -0.933 175.500 176.600 -0.279 0.000 1.403 273 E CA 0.926 57.265 56.400 -0.101 0.000 2.436 273 E CB -0.886 28.772 29.700 -0.070 0.000 1.041 273 E HN 0.476 nan 8.360 nan 0.000 0.405 274 I N -0.216 120.184 120.570 -0.284 0.000 2.841 274 I HA 0.345 4.515 4.170 -0.000 0.000 0.298 274 I C -0.920 174.913 176.117 -0.473 0.000 1.304 274 I CA -0.929 60.010 61.300 -0.602 0.000 1.019 274 I CB 2.606 40.008 38.000 -0.997 0.000 1.282 274 I HN 0.492 nan 8.210 nan 0.000 0.432 275 S N 3.784 119.177 115.700 -0.512 0.000 2.567 275 S HA 0.317 4.787 4.470 -0.000 0.000 0.262 275 S C -0.836 173.618 174.600 -0.244 0.000 1.237 275 S CA -0.657 57.394 58.200 -0.249 0.000 1.093 275 S CB -0.157 62.960 63.200 -0.138 0.000 1.095 275 S HN 0.325 nan 8.310 nan 0.000 0.489 276 W N 2.600 123.906 121.300 0.008 0.000 2.112 276 W HA 0.252 4.912 4.660 -0.000 0.000 0.349 276 W C 1.333 177.874 176.519 0.037 0.000 1.289 276 W CA -0.737 56.648 57.345 0.067 0.000 1.256 276 W CB 0.452 29.944 29.460 0.054 0.000 1.148 276 W HN 0.462 nan 8.180 nan 0.000 0.590 277 K N 1.003 121.538 120.400 0.224 0.000 2.618 277 K HA 0.215 4.535 4.320 -0.000 0.000 0.207 277 K C -0.698 175.986 176.600 0.139 0.000 1.058 277 K CA -0.288 56.067 56.287 0.113 0.000 1.086 277 K CB 0.553 33.061 32.500 0.013 0.000 0.827 277 K HN 0.376 nan 8.250 nan 0.000 0.481 278 D N 0.271 120.789 120.400 0.196 0.000 2.383 278 D HA -0.006 4.634 4.640 -0.000 0.000 0.186 278 D C -0.451 175.919 176.300 0.117 0.000 1.030 278 D CA -0.308 53.775 54.000 0.138 0.000 0.880 278 D CB 0.743 41.652 40.800 0.181 0.000 3.531 278 D HN -0.030 nan 8.370 nan 0.000 0.473 279 N N 1.882 120.605 118.700 0.037 0.000 2.149 279 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 279 N C 1.681 177.162 175.510 -0.048 0.000 1.019 279 N CA 1.686 54.727 53.050 -0.014 0.000 0.857 279 N CB -0.178 38.291 38.487 -0.030 0.000 0.997 279 N HN 0.569 nan 8.380 nan 0.000 0.426 280 A N -0.343 122.434 122.820 -0.072 0.000 2.121 280 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 280 A C 1.515 179.024 177.584 -0.125 0.000 1.154 280 A CA 1.108 53.068 52.037 -0.128 0.000 0.679 280 A CB -0.584 18.297 19.000 -0.199 0.000 0.795 280 A HN 0.442 nan 8.150 nan 0.000 0.458 281 H N -1.370 117.704 119.070 0.007 0.000 2.575 281 H HA 0.106 4.662 4.556 -0.000 0.000 0.267 281 H C 0.525 175.980 175.328 0.211 0.000 0.966 281 H CA -0.246 55.848 56.048 0.078 0.000 1.165 281 H CB 0.311 30.066 29.762 -0.011 0.000 1.433 281 H HN 0.394 nan 8.280 nan 0.000 0.544 282 N N 1.373 120.086 118.700 0.021 0.000 2.402 282 N HA -0.038 4.701 4.740 -0.000 0.000 0.252 282 N C 0.877 176.002 175.510 -0.641 0.000 1.118 282 N CA 0.092 52.722 53.050 -0.700 0.000 0.945 282 N CB 1.084 39.135 38.487 -0.728 0.000 1.147 282 N HN 0.046 nan 8.380 nan 0.000 0.495 283 V N 2.887 122.381 119.914 -0.699 0.000 2.809 283 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 283 V C 2.351 178.288 176.094 -0.263 0.000 1.080 283 V CA 1.725 63.862 62.300 -0.272 0.000 1.102 283 V CB -0.788 31.011 31.823 -0.039 0.000 0.705 283 V HN 0.749 nan 8.190 nan 0.000 0.475 284 T N -0.586 113.677 114.554 -0.485 0.000 3.155 284 T HA 0.023 4.373 4.350 -0.000 0.000 0.264 284 T C 0.287 174.868 174.700 -0.199 0.000 1.160 284 T CA 0.591 62.552 62.100 -0.232 0.000 1.075 284 T CB -0.371 68.378 68.868 -0.199 0.000 0.921 284 T HN 0.186 nan 8.240 nan 0.000 0.533 285 V N 0.577 120.351 119.914 -0.233 0.000 3.120 285 V HA 0.405 4.524 4.120 -0.000 0.000 0.303 285 V C -1.223 174.805 176.094 -0.109 0.000 1.238 285 V CA -1.360 60.848 62.300 -0.153 0.000 1.008 285 V CB 2.297 34.013 31.823 -0.178 0.000 1.064 285 V HN 0.143 nan 8.190 nan 0.000 0.434 286 D N 2.739 123.098 120.400 -0.069 0.000 2.163 286 D HA 0.507 5.147 4.640 -0.000 0.000 0.248 286 D C -1.240 175.030 176.300 -0.050 0.000 1.035 286 D CA -0.168 53.804 54.000 -0.047 0.000 0.872 286 D CB 2.011 42.794 40.800 -0.029 0.000 1.183 286 D HN 0.354 nan 8.370 nan 0.000 0.445 287 L N 2.375 123.571 121.223 -0.045 0.000 2.409 287 L HA 0.442 4.781 4.340 -0.000 0.000 0.272 287 L C -0.969 175.881 176.870 -0.034 0.000 0.980 287 L CA -0.449 54.365 54.840 -0.043 0.000 0.826 287 L CB 1.671 43.698 42.059 -0.053 0.000 1.268 287 L HN 0.399 nan 8.230 nan 0.000 0.407 288 E N 5.121 125.304 120.200 -0.028 0.000 2.202 288 E HA 0.551 4.900 4.350 -0.000 0.000 0.272 288 E C -1.000 175.587 176.600 -0.023 0.000 0.951 288 E CA -0.702 55.685 56.400 -0.023 0.000 0.813 288 E CB 3.175 32.864 29.700 -0.018 0.000 1.151 288 E HN 0.611 nan 8.360 nan 0.000 0.398 289 M N 1.835 121.422 119.600 -0.021 0.000 2.619 289 M HA 0.460 4.940 4.480 -0.000 0.000 0.297 289 M C -1.356 174.934 176.300 -0.017 0.000 1.229 289 M CA -0.656 54.632 55.300 -0.020 0.000 0.860 289 M CB 2.580 35.165 32.600 -0.024 0.000 1.741 289 M HN 0.406 nan 8.290 nan 0.000 0.462 290 R N 2.837 123.329 120.500 -0.015 0.000 2.518 290 R HA 0.382 4.722 4.340 -0.000 0.000 0.287 290 R C -1.738 174.555 176.300 -0.011 0.000 1.135 290 R CA -0.579 55.514 56.100 -0.012 0.000 0.967 290 R CB 1.703 31.996 30.300 -0.011 0.000 1.212 290 R HN 0.682 nan 8.270 nan 0.000 0.422 291 K N 2.465 122.858 120.400 -0.011 0.000 2.098 291 K HA 0.239 4.559 4.320 -0.000 0.000 0.261 291 K C -0.666 175.929 176.600 -0.008 0.000 0.987 291 K CA -0.622 55.660 56.287 -0.010 0.000 0.916 291 K CB 1.819 34.313 32.500 -0.010 0.000 1.039 291 K HN 0.468 nan 8.250 nan 0.000 0.455 292 Q N 2.527 122.322 119.800 -0.007 0.000 2.350 292 Q HA 0.177 4.517 4.340 -0.000 0.000 0.255 292 Q C -1.407 174.590 176.000 -0.006 0.000 0.951 292 Q CA -0.536 55.263 55.803 -0.006 0.000 0.751 292 Q CB 1.147 29.881 28.738 -0.006 0.000 1.296 292 Q HN 0.460 nan 8.270 nan 0.000 0.453 293 R N 2.683 123.180 120.500 -0.005 0.000 2.229 293 R HA 0.417 4.757 4.340 -0.000 0.000 0.328 293 R C -0.651 175.646 176.300 -0.004 0.000 1.009 293 R CA -0.649 55.448 56.100 -0.005 0.000 0.864 293 R CB 0.803 31.100 30.300 -0.005 0.000 1.085 293 R HN 0.441 nan 8.270 nan 0.000 0.453 294 N N 3.443 122.141 118.700 -0.004 0.000 2.485 294 N HA 0.085 4.825 4.740 -0.000 0.000 0.243 294 N C 0.378 175.886 175.510 -0.003 0.000 0.987 294 N CA -0.278 52.770 53.050 -0.004 0.000 0.940 294 N CB 1.810 40.295 38.487 -0.003 0.000 1.122 294 N HN 0.392 nan 8.380 nan 0.000 0.509 295 K N 0.380 120.778 120.400 -0.003 0.000 2.211 295 K HA -0.063 4.256 4.320 -0.000 0.000 0.204 295 K C 0.701 177.300 176.600 -0.003 0.000 1.047 295 K CA 1.199 57.484 56.287 -0.003 0.000 0.935 295 K CB 0.154 32.653 32.500 -0.003 0.000 0.728 295 K HN 0.392 nan 8.250 nan 0.000 0.452 296 T N -0.043 114.510 114.554 -0.003 0.000 3.105 296 T HA 0.049 4.399 4.350 -0.000 0.000 0.253 296 T C 1.158 175.856 174.700 -0.002 0.000 1.047 296 T CA 0.469 62.568 62.100 -0.002 0.000 0.944 296 T CB 0.434 69.301 68.868 -0.002 0.000 1.016 296 T HN 0.279 nan 8.240 nan 0.000 0.544 297 T N 0.287 114.840 114.554 -0.003 0.000 2.987 297 T HA 0.228 4.578 4.350 -0.000 0.000 0.248 297 T C 0.856 175.554 174.700 -0.003 0.000 0.997 297 T CA -0.373 61.725 62.100 -0.003 0.000 1.013 297 T CB 0.176 69.043 68.868 -0.003 0.000 1.077 297 T HN 0.285 nan 8.240 nan 0.000 0.483 298 K N 1.228 121.627 120.400 -0.003 0.000 3.446 298 K HA -0.183 4.136 4.320 -0.000 0.000 0.312 298 K C -0.264 176.334 176.600 -0.003 0.000 1.329 298 K CA 0.820 57.105 56.287 -0.003 0.000 0.935 298 K CB -1.804 30.694 32.500 -0.003 0.000 1.281 298 K HN 0.737 nan 8.250 nan 0.000 0.457 299 Q N 0.719 120.517 119.800 -0.003 0.000 2.293 299 Q HA 0.630 4.969 4.340 -0.000 0.000 0.261 299 Q C -0.328 175.670 176.000 -0.004 0.000 0.960 299 Q CA -0.908 54.893 55.803 -0.004 0.000 0.882 299 Q CB 2.597 31.333 28.738 -0.004 0.000 1.275 299 Q HN 0.060 nan 8.270 nan 0.000 0.445 300 V N 2.875 122.786 119.914 -0.005 0.000 2.716 300 V HA 0.545 4.665 4.120 -0.000 0.000 0.304 300 V C -0.707 175.384 176.094 -0.005 0.000 1.053 300 V CA -0.717 61.580 62.300 -0.005 0.000 0.984 300 V CB 1.587 33.406 31.823 -0.006 0.000 1.021 300 V HN 0.923 nan 8.190 nan 0.000 0.467 301 R N 3.635 124.132 120.500 -0.006 0.000 2.500 301 R HA 0.473 4.813 4.340 -0.000 0.000 0.299 301 R C -1.035 175.261 176.300 -0.007 0.000 1.038 301 R CA -0.238 55.858 56.100 -0.006 0.000 0.903 301 R CB 1.537 31.834 30.300 -0.006 0.000 1.177 301 R HN 0.883 nan 8.270 nan 0.000 0.455 302 T N 2.492 117.041 114.554 -0.008 0.000 2.867 302 T HA 0.579 4.929 4.350 -0.000 0.000 0.282 302 T C 0.362 175.057 174.700 -0.010 0.000 1.000 302 T CA -0.704 61.390 62.100 -0.009 0.000 1.042 302 T CB 1.491 70.353 68.868 -0.011 0.000 0.973 302 T HN 0.462 nan 8.240 nan 0.000 0.465 303 I N 1.997 122.560 120.570 -0.011 0.000 2.447 303 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 303 I C -0.216 175.893 176.117 -0.014 0.000 1.023 303 I CA -0.811 60.482 61.300 -0.011 0.000 1.083 303 I CB 1.937 39.931 38.000 -0.010 0.000 1.245 303 I HN 0.667 nan 8.210 nan 0.000 0.434 304 E N 6.543 126.735 120.200 -0.014 0.000 2.165 304 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 304 E C -1.188 175.401 176.600 -0.018 0.000 0.889 304 E CA -0.962 55.427 56.400 -0.018 0.000 0.756 304 E CB 2.159 31.847 29.700 -0.019 0.000 1.131 304 E HN 0.436 nan 8.360 nan 0.000 0.411 305 K N 2.861 123.249 120.400 -0.020 0.000 2.159 305 K HA 0.528 4.848 4.320 -0.000 0.000 0.266 305 K C -0.435 176.149 176.600 -0.027 0.000 0.975 305 K CA -0.501 55.774 56.287 -0.021 0.000 0.865 305 K CB 1.695 34.184 32.500 -0.018 0.000 1.087 305 K HN 0.382 nan 8.250 nan 0.000 0.446 306 I N 2.588 123.141 120.570 -0.028 0.000 2.411 306 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 306 I C -0.816 175.280 176.117 -0.035 0.000 1.012 306 I CA -0.382 60.895 61.300 -0.038 0.000 1.119 306 I CB 1.978 39.953 38.000 -0.042 0.000 1.261 306 I HN 0.604 nan 8.210 nan 0.000 0.448 307 T N 7.084 121.616 114.554 -0.037 0.000 2.797 307 T HA 0.395 4.745 4.350 -0.000 0.000 0.279 307 T C -2.562 172.116 174.700 -0.038 0.000 0.991 307 T CA -1.543 60.538 62.100 -0.031 0.000 0.979 307 T CB 1.646 70.500 68.868 -0.023 0.000 0.943 307 T HN 0.212 nan 8.240 nan 0.000 0.444 308 P HA 0.235 nan 4.420 nan 0.000 0.267 308 P C -0.469 176.815 177.300 -0.027 0.000 1.205 308 P CA 0.003 63.082 63.100 -0.036 0.000 0.765 308 P CB 0.380 32.065 31.700 -0.024 0.000 0.828 309 I N 1.279 121.831 120.570 -0.031 0.000 3.076 309 I HA 0.332 4.502 4.170 -0.000 0.000 0.313 309 I C 0.755 176.876 176.117 0.006 0.000 1.053 309 I CA -1.015 60.277 61.300 -0.012 0.000 1.048 309 I CB 1.103 39.095 38.000 -0.013 0.000 1.264 309 I HN 0.202 nan 8.210 nan 0.000 0.498 310 E N 2.032 122.244 120.200 0.022 0.000 2.180 310 E HA 0.298 4.648 4.350 -0.000 0.000 0.283 310 E C -0.924 175.717 176.600 0.068 0.000 1.061 310 E CA 0.111 56.534 56.400 0.039 0.000 0.861 310 E CB 0.755 30.477 29.700 0.037 0.000 1.056 310 E HN 0.518 nan 8.360 nan 0.000 0.407 311 S N 3.736 119.490 115.700 0.091 0.000 2.556 311 S HA 0.273 4.743 4.470 -0.000 0.000 0.271 311 S C -0.031 174.681 174.600 0.187 0.000 1.135 311 S CA -0.774 57.526 58.200 0.166 0.000 0.858 311 S CB 0.424 63.733 63.200 0.182 0.000 1.114 311 S HN 0.547 nan 8.310 nan 0.000 0.468 312 F N 3.279 123.292 119.950 0.105 0.000 2.186 312 F HA 0.174 4.701 4.527 -0.000 0.000 0.299 312 F C 1.056 176.820 175.800 -0.059 0.000 1.090 312 F CA 1.252 59.228 58.000 -0.040 0.000 1.307 312 F CB -0.412 38.492 39.000 -0.159 0.000 1.019 312 F HN 0.639 nan 8.300 nan 0.000 0.489 313 F N 1.127 121.045 119.950 -0.055 0.000 2.664 313 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 313 F C 1.841 177.662 175.800 0.034 0.000 1.164 313 F CA 0.662 58.661 58.000 -0.002 0.000 1.472 313 F CB -0.992 38.212 39.000 0.340 0.000 1.108 313 F HN 0.065 nan 8.300 nan 0.000 0.596 314 N N -0.358 118.371 118.700 0.050 0.000 2.512 314 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 314 N C 1.807 177.250 175.510 -0.112 0.000 1.073 314 N CA 0.436 53.499 53.050 0.022 0.000 0.911 314 N CB -0.479 38.015 38.487 0.013 0.000 0.964 314 N HN 0.280 nan 8.380 nan 0.000 0.447 315 F N 0.882 120.526 119.950 -0.509 0.000 2.192 315 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 315 F C 1.096 176.465 175.800 -0.717 0.000 1.079 315 F CA 1.277 58.838 58.000 -0.732 0.000 1.303 315 F CB -0.315 37.907 39.000 -1.297 0.000 1.024 315 F HN -0.080 nan 8.300 nan 0.000 0.494 316 F N -0.787 119.001 119.950 -0.271 0.000 2.732 316 F HA 0.146 4.673 4.527 -0.000 0.000 0.303 316 F C 0.503 176.168 175.800 -0.224 0.000 1.110 316 F CA 0.067 57.891 58.000 -0.292 0.000 1.355 316 F CB -0.087 38.793 39.000 -0.200 0.000 1.081 316 F HN -0.154 nan 8.300 nan 0.000 0.565 317 D N 1.130 121.478 120.400 -0.086 0.000 2.613 317 D HA 0.179 4.818 4.640 -0.000 0.000 0.312 317 D C -2.597 173.631 176.300 -0.120 0.000 1.202 317 D CA -2.089 51.874 54.000 -0.062 0.000 0.825 317 D CB 0.784 41.585 40.800 0.002 0.000 1.113 317 D HN -0.057 nan 8.370 nan 0.000 0.502 318 P HA 0.315 nan 4.420 nan 0.000 0.274 318 P C -2.491 174.738 177.300 -0.117 0.000 1.246 318 P CA -1.169 61.812 63.100 -0.198 0.000 0.795 318 P CB 0.025 31.543 31.700 -0.304 0.000 1.006 319 P HA 0.121 nan 4.420 nan 0.000 0.266 319 P C -0.222 177.061 177.300 -0.028 0.000 1.195 319 P CA 0.500 63.561 63.100 -0.066 0.000 0.768 319 P CB 0.452 32.103 31.700 -0.082 0.000 0.838 320 K N 2.181 122.578 120.400 -0.004 0.000 2.123 320 K HA 0.337 4.656 4.320 -0.000 0.000 0.259 320 K C 1.656 178.269 176.600 0.022 0.000 0.960 320 K CA -0.850 55.454 56.287 0.028 0.000 0.872 320 K CB 1.312 33.822 32.500 0.018 0.000 1.079 320 K HN 0.266 nan 8.250 nan 0.000 0.440 321 I N 1.022 121.612 120.570 0.033 0.000 2.185 321 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 321 I C 0.981 177.102 176.117 0.007 0.000 1.088 321 I CA 1.575 62.889 61.300 0.023 0.000 1.347 321 I CB -0.269 37.730 38.000 -0.001 0.000 1.041 321 I HN 0.517 nan 8.210 nan 0.000 0.415 322 Q N 1.276 121.073 119.800 -0.005 0.000 2.306 322 Q HA 0.342 4.682 4.340 -0.000 0.000 0.241 322 Q C -0.592 175.405 176.000 -0.005 0.000 0.948 322 Q CA -0.114 55.685 55.803 -0.007 0.000 0.886 322 Q CB 1.381 30.110 28.738 -0.015 0.000 1.227 322 Q HN 0.281 nan 8.270 nan 0.000 0.457 329 E N -0.596 119.607 120.200 0.005 0.000 5.150 329 E HA -0.361 3.989 4.350 -0.000 0.000 0.167 329 E C 1.363 177.965 176.600 0.003 0.000 1.196 329 E CA 2.012 58.415 56.400 0.004 0.000 2.189 329 E CB -0.911 28.791 29.700 0.003 0.000 1.820 329 E HN 0.499 nan 8.360 nan 0.000 0.420 330 L N 0.526 121.750 121.223 0.003 0.000 1.973 330 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 330 L C 2.398 179.269 176.870 0.002 0.000 1.073 330 L CA 1.934 56.775 54.840 0.001 0.000 0.746 330 L CB -0.393 41.667 42.059 0.001 0.000 0.891 330 L HN 0.154 nan 8.230 nan 0.000 0.433 331 E N 0.071 120.274 120.200 0.005 0.000 2.072 331 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 331 E C 2.067 178.672 176.600 0.008 0.000 0.985 331 E CA 1.002 57.407 56.400 0.007 0.000 0.801 331 E CB 0.027 29.734 29.700 0.011 0.000 0.750 331 E HN 0.417 nan 8.360 nan 0.000 0.452 332 E N 0.476 120.681 120.200 0.008 0.000 2.265 332 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 332 E C 1.604 178.208 176.600 0.006 0.000 0.996 332 E CA 1.014 57.419 56.400 0.009 0.000 0.832 332 E CB 0.113 29.818 29.700 0.009 0.000 0.756 332 E HN 0.228 nan 8.360 nan 0.000 0.491 333 D N -0.089 120.313 120.400 0.003 0.000 2.468 333 D HA -0.049 4.591 4.640 -0.000 0.000 0.243 333 D C 0.883 177.180 176.300 -0.005 0.000 0.994 333 D CA 0.249 54.249 54.000 0.000 0.000 0.932 333 D CB 0.251 41.051 40.800 -0.000 0.000 1.078 333 D HN 0.049 nan 8.370 nan 0.000 0.473 334 L N 1.691 122.910 121.223 -0.006 0.000 3.062 334 L HA 0.099 4.438 4.340 -0.000 0.000 0.264 334 L C 1.370 178.231 176.870 -0.014 0.000 1.242 334 L CA 0.890 55.723 54.840 -0.012 0.000 1.072 334 L CB -0.284 41.770 42.059 -0.010 0.000 1.420 334 L HN 0.130 nan 8.230 nan 0.000 0.412 335 E N -1.858 118.335 120.200 -0.013 0.000 2.652 335 E HA 0.018 4.368 4.350 -0.000 0.000 0.197 335 E C 1.412 178.003 176.600 -0.014 0.000 0.936 335 E CA 0.030 56.424 56.400 -0.010 0.000 1.638 335 E CB 0.417 30.122 29.700 0.009 0.000 1.884 335 E HN 0.473 nan 8.360 nan 0.000 1.005 336 E N 1.004 121.198 120.200 -0.009 0.000 2.072 336 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 336 E C 2.037 178.628 176.600 -0.014 0.000 0.985 336 E CA 0.752 57.150 56.400 -0.005 0.000 0.801 336 E CB 0.121 29.822 29.700 0.001 0.000 0.750 336 E HN 0.018 nan 8.360 nan 0.000 0.452 337 R N 0.845 121.331 120.500 -0.024 0.000 2.062 337 R HA -0.043 4.296 4.340 -0.000 0.000 0.229 337 R C 2.491 178.747 176.300 -0.073 0.000 1.128 337 R CA 0.608 56.689 56.100 -0.032 0.000 0.960 337 R CB -0.283 29.998 30.300 -0.032 0.000 0.855 337 R HN 0.165 nan 8.270 nan 0.000 0.432 338 L N 0.422 121.580 121.223 -0.108 0.000 2.189 338 L HA -0.222 4.118 4.340 -0.000 0.000 0.214 338 L C 2.201 178.902 176.870 -0.281 0.000 1.097 338 L CA 1.526 56.230 54.840 -0.227 0.000 0.764 338 L CB -0.251 41.702 42.059 -0.178 0.000 0.900 338 L HN 0.349 nan 8.230 nan 0.000 0.436 339 A N -0.501 122.256 122.820 -0.106 0.000 1.843 339 A HA -0.181 4.139 4.320 -0.000 0.000 0.213 339 A C 2.049 179.638 177.584 0.009 0.000 1.202 339 A CA 1.193 53.216 52.037 -0.023 0.000 0.607 339 A CB -0.823 18.183 19.000 0.009 0.000 0.847 339 A HN 0.376 nan 8.150 nan 0.000 0.445 340 L N 0.646 121.874 121.223 0.007 0.000 2.089 340 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 340 L C 1.787 178.705 176.870 0.080 0.000 1.079 340 L CA 2.980 57.843 54.840 0.038 0.000 0.758 340 L CB -0.750 41.326 42.059 0.030 0.000 0.891 340 L HN 0.535 nan 8.230 nan 0.000 0.433 341 D N -2.083 118.345 120.400 0.046 0.000 2.097 341 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 341 D C 1.932 178.410 176.300 0.297 0.000 0.984 341 D CA 1.453 55.525 54.000 0.120 0.000 0.826 341 D CB -0.167 40.604 40.800 -0.047 0.000 0.973 341 D HN 0.435 nan 8.370 nan 0.000 0.460 342 Y N 0.571 120.982 120.300 0.184 0.000 2.224 342 Y HA -0.101 4.449 4.550 -0.000 0.000 0.289 342 Y C 2.765 178.680 175.900 0.025 0.000 1.146 342 Y CA 0.960 59.136 58.100 0.125 0.000 1.182 342 Y CB -1.257 37.156 38.460 -0.077 0.000 0.983 342 Y HN 0.025 nan 8.280 nan 0.000 0.524 343 S N 0.338 116.152 115.700 0.190 0.000 2.351 343 S HA -0.208 4.262 4.470 -0.000 0.000 0.220 343 S C 2.088 176.759 174.600 0.118 0.000 1.035 343 S CA 1.838 60.102 58.200 0.107 0.000 1.031 343 S CB -0.656 62.589 63.200 0.075 0.000 0.928 343 S HN 0.401 nan 8.310 nan 0.000 0.433 344 I N 1.665 122.334 120.570 0.165 0.000 2.118 344 I HA -0.161 4.009 4.170 -0.000 0.000 0.241 344 I C 2.839 179.076 176.117 0.200 0.000 1.070 344 I CA 1.356 62.753 61.300 0.162 0.000 1.327 344 I CB -1.405 36.740 38.000 0.241 0.000 1.034 344 I HN 0.527 nan 8.210 nan 0.000 0.405 345 G N 0.503 109.517 108.800 0.356 0.000 2.553 345 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 345 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 345 G C 1.497 176.487 174.900 0.150 0.000 1.195 345 G CA 0.980 46.267 45.100 0.312 0.000 0.779 345 G HN 0.439 nan 8.290 nan 0.000 0.577 346 E N -0.172 120.089 120.200 0.102 0.000 2.086 346 E HA -0.207 4.142 4.350 -0.000 0.000 0.200 346 E C 2.747 179.351 176.600 0.008 0.000 1.012 346 E CA 1.200 57.640 56.400 0.067 0.000 0.812 346 E CB -0.132 29.624 29.700 0.093 0.000 0.743 346 E HN 0.380 nan 8.360 nan 0.000 0.453 347 Q N -0.083 119.717 119.800 0.001 0.000 2.096 347 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 347 Q C 2.256 178.175 176.000 -0.134 0.000 0.982 347 Q CA 0.967 56.724 55.803 -0.076 0.000 0.850 347 Q CB -0.125 28.555 28.738 -0.098 0.000 0.901 347 Q HN 0.286 nan 8.270 nan 0.000 0.422 348 L N 0.682 121.854 121.223 -0.085 0.000 2.072 348 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 348 L C 2.350 179.150 176.870 -0.118 0.000 1.079 348 L CA 1.427 56.199 54.840 -0.113 0.000 0.752 348 L CB -1.190 40.843 42.059 -0.044 0.000 0.906 348 L HN 0.246 nan 8.230 nan 0.000 0.436 349 K N 0.054 120.397 120.400 -0.096 0.000 2.026 349 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 349 K C 1.172 177.692 176.600 -0.133 0.000 1.048 349 K CA 1.634 57.807 56.287 -0.191 0.000 0.929 349 K CB 0.156 32.411 32.500 -0.409 0.000 0.713 349 K HN 0.279 nan 8.250 nan 0.000 0.439 350 D N -0.344 120.010 120.400 -0.076 0.000 2.367 350 D HA 0.030 4.670 4.640 -0.000 0.000 0.207 350 D C 1.064 177.395 176.300 0.051 0.000 1.034 350 D CA 0.578 54.576 54.000 -0.003 0.000 0.861 350 D CB 0.669 41.478 40.800 0.015 0.000 0.943 350 D HN 0.247 nan 8.370 nan 0.000 0.515 351 K N -0.300 120.112 120.400 0.021 0.000 2.550 351 K HA 0.153 4.473 4.320 -0.000 0.000 0.225 351 K C 1.729 178.383 176.600 0.090 0.000 1.361 351 K CA -0.620 55.755 56.287 0.146 0.000 0.801 351 K CB 0.249 32.809 32.500 0.100 0.000 1.698 351 K HN -0.176 nan 8.250 nan 0.000 0.411 352 L N 2.457 123.483 121.223 -0.328 0.000 1.991 352 L HA -0.256 4.083 4.340 -0.000 0.000 0.221 352 L C 2.107 178.982 176.870 0.009 0.000 1.079 352 L CA 2.034 56.669 54.840 -0.342 0.000 0.778 352 L CB -0.626 41.241 42.059 -0.320 0.000 0.893 352 L HN 0.334 nan 8.230 nan 0.000 0.437 353 I N -0.164 120.364 120.570 -0.071 0.000 2.142 353 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 353 I C -0.258 175.737 176.117 -0.203 0.000 1.078 353 I CA 1.417 62.598 61.300 -0.198 0.000 1.343 353 I CB -1.445 36.291 38.000 -0.439 0.000 1.046 353 I HN 0.253 nan 8.210 nan 0.000 0.405 354 P HA -0.120 nan 4.420 nan 0.000 0.217 354 P C 0.703 178.157 177.300 0.257 0.000 1.150 354 P CA 1.300 64.547 63.100 0.245 0.000 0.832 354 P CB 0.094 31.918 31.700 0.206 0.000 0.787 355 R N -1.191 119.466 120.500 0.262 0.000 2.696 355 R HA 0.413 4.753 4.340 -0.000 0.000 0.355 355 R C 1.399 177.854 176.300 0.259 0.000 1.138 355 R CA -0.093 56.135 56.100 0.212 0.000 1.059 355 R CB -0.664 29.694 30.300 0.096 0.000 1.380 355 R HN 0.045 nan 8.270 nan 0.000 0.578 356 A N 1.215 124.186 122.820 0.252 0.000 1.887 356 A HA -0.302 4.018 4.320 -0.000 0.000 0.225 356 A C 2.130 179.807 177.584 0.154 0.000 1.464 356 A CA 2.949 55.093 52.037 0.179 0.000 0.717 356 A CB -0.964 18.113 19.000 0.128 0.000 0.848 356 A HN 0.141 nan 8.150 nan 0.000 0.477 357 V N 0.064 120.097 119.914 0.199 0.000 2.218 357 V HA -0.397 3.723 4.120 -0.000 0.000 0.251 357 V C 2.138 178.273 176.094 0.067 0.000 1.057 357 V CA 2.624 65.024 62.300 0.167 0.000 1.022 357 V CB -1.549 30.329 31.823 0.091 0.000 0.645 357 V HN 0.577 nan 8.190 nan 0.000 0.451 358 D N -0.776 119.598 120.400 -0.043 0.000 2.157 358 D HA -0.231 4.409 4.640 -0.000 0.000 0.191 358 D C 1.839 177.975 176.300 -0.272 0.000 1.004 358 D CA 2.006 55.886 54.000 -0.201 0.000 0.854 358 D CB -0.489 40.102 40.800 -0.349 0.000 0.936 358 D HN 0.705 nan 8.370 nan 0.000 0.446 359 W N 0.133 121.390 121.300 -0.072 0.000 2.342 359 W HA -0.159 4.500 4.660 -0.000 0.000 0.297 359 W C 2.263 178.651 176.519 -0.219 0.000 1.213 359 W CA 0.229 57.491 57.345 -0.139 0.000 1.251 359 W CB -0.570 28.798 29.460 -0.154 0.000 1.136 359 W HN -0.050 nan 8.180 nan 0.000 0.526 360 F N 1.658 121.474 119.950 -0.224 0.000 2.075 360 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 360 F C 2.680 178.353 175.800 -0.212 0.000 1.113 360 F CA 2.433 60.191 58.000 -0.404 0.000 1.218 360 F CB -1.006 37.572 39.000 -0.702 0.000 0.984 360 F HN -0.166 nan 8.300 nan 0.000 0.472 361 T N -2.885 111.764 114.554 0.158 0.000 2.857 361 T HA 0.260 4.610 4.350 -0.000 0.000 0.266 361 T C 1.881 176.535 174.700 -0.076 0.000 1.048 361 T CA 1.237 63.386 62.100 0.083 0.000 1.139 361 T CB -0.347 68.590 68.868 0.115 0.000 0.874 361 T HN 0.726 nan 8.240 nan 0.000 0.455 362 G N 0.409 109.136 108.800 -0.122 0.000 2.380 362 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.197 362 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.197 362 G C 1.347 176.123 174.900 -0.208 0.000 1.001 362 G CA 0.428 45.441 45.100 -0.145 0.000 0.668 362 G HN 0.973 nan 8.290 nan 0.000 0.483 363 A N 1.138 123.841 122.820 -0.195 0.000 1.940 363 A HA 0.147 4.466 4.320 -0.000 0.000 0.221 363 A C 2.835 180.222 177.584 -0.329 0.000 1.190 363 A CA 3.380 55.292 52.037 -0.208 0.000 0.647 363 A CB -1.039 17.859 19.000 -0.168 0.000 0.821 363 A HN 1.943 nan 8.150 nan 0.000 0.457 364 A N -0.861 121.615 122.820 -0.573 0.000 2.084 364 A HA 0.099 4.419 4.320 -0.000 0.000 0.221 364 A C 1.308 178.486 177.584 -0.677 0.000 1.161 364 A CA 1.047 52.525 52.037 -0.932 0.000 0.653 364 A CB -0.588 17.066 19.000 -2.243 0.000 0.802 364 A HN 0.519 nan 8.150 nan 0.000 0.457 365 L N 0.000 120.968 121.223 -0.425 0.000 2.949 365 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 365 L CA 0.000 54.731 54.840 -0.181 0.000 0.813 365 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502