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 2fy7_1_A DATA FIRST_RESID 122 DATA SEQUENCE RGSASLPAcP EESPLLVGPM LIEFNMPVDL ELVAKQNPNV KMGGRYAPRD DATA SEQUENCE cVSPHKVAII IPFRNRQEHL KYWLYYLHPV LQRQQLDYGI YVINQAGDTI DATA SEQUENCE FNRAKLLNVG FQEALKDYDY TcFVFSDVDL IPMNDHNAYR cFSQPRHISV DATA SEQUENCE AMDKFGFSLP YVQYFGGVSA LSKQQFLTIN GFPNNYWGWG GEDDDIFNRL DATA SEQUENCE VFRGMSISRP NAVVGTTRHI RXXXXXXXXX NPQRFDRIAH TKETMLSDGL DATA SEQUENCE NSLTYQVLDV QRYPLYTQIT VDIGTPS 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 122 R HA 0.000 nan 4.340 nan 0.000 0.208 122 R C 0.000 176.298 176.300 -0.003 0.000 0.893 122 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 122 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 123 G N 0.501 109.299 108.800 -0.004 0.000 2.329 123 G HA2 0.203 4.154 3.960 -0.014 0.000 0.308 123 G HA3 0.203 4.154 3.960 -0.014 0.000 0.308 123 G C -1.323 173.574 174.900 -0.005 0.000 1.587 123 G CA -0.345 44.753 45.100 -0.004 0.000 0.978 123 G HN 0.685 nan 8.290 nan 0.000 0.685 124 S N -0.495 115.201 115.700 -0.006 0.000 2.562 124 S HA 0.732 5.194 4.470 -0.014 0.000 0.281 124 S C 0.601 175.197 174.600 -0.007 0.000 1.333 124 S CA 1.051 59.247 58.200 -0.007 0.000 1.052 124 S CB 0.547 63.743 63.200 -0.007 0.000 0.884 124 S HN 2.230 nan 8.310 nan 0.000 0.506 125 A N 3.754 126.569 122.820 -0.008 0.000 2.574 125 A HA 0.675 4.987 4.320 -0.014 0.000 0.297 125 A C -0.275 177.304 177.584 -0.009 0.000 1.062 125 A CA -0.764 51.269 52.037 -0.008 0.000 0.686 125 A CB 1.436 20.432 19.000 -0.006 0.000 1.285 125 A HN 0.745 nan 8.150 nan 0.000 0.403 126 S N 0.615 116.309 115.700 -0.010 0.000 2.603 126 S HA 0.498 4.960 4.470 -0.014 0.000 0.268 126 S C 0.362 174.955 174.600 -0.012 0.000 1.317 126 S CA -0.491 57.702 58.200 -0.012 0.000 1.012 126 S CB 0.415 63.607 63.200 -0.013 0.000 0.926 126 S HN 0.552 nan 8.310 nan 0.000 0.539 127 L N 3.514 124.729 121.223 -0.014 0.000 2.483 127 L HA 0.205 4.536 4.340 -0.014 0.000 0.276 127 L C -1.530 175.333 176.870 -0.013 0.000 1.213 127 L CA -1.296 53.536 54.840 -0.014 0.000 0.843 127 L CB -0.062 41.987 42.059 -0.018 0.000 1.107 127 L HN 0.449 nan 8.230 nan 0.000 0.487 128 P HA 0.191 nan 4.420 nan 0.000 0.276 128 P C -0.879 176.414 177.300 -0.011 0.000 1.244 128 P CA -0.574 62.521 63.100 -0.008 0.000 0.801 128 P CB 1.052 32.750 31.700 -0.003 0.000 1.006 129 A N 1.588 124.400 122.820 -0.014 0.000 2.406 129 A HA 0.195 4.507 4.320 -0.014 0.000 0.243 129 A C 0.541 178.119 177.584 -0.009 0.000 1.082 129 A CA -0.337 51.688 52.037 -0.021 0.000 0.786 129 A CB -0.478 18.504 19.000 -0.030 0.000 1.029 129 A HN 0.687 nan 8.150 nan 0.000 0.495 130 c N 2.668 121.264 118.600 -0.007 0.000 2.652 130 c HA 0.414 4.976 4.570 -0.014 0.000 0.412 130 c C -1.381 172.721 174.090 0.019 0.000 1.294 130 c CA -0.559 55.779 56.329 0.016 0.000 2.127 130 c CB -0.407 42.126 42.510 0.039 0.000 2.691 130 c HN 0.772 nan 8.230 nan 0.000 0.615 131 P HA 0.055 nan 4.420 nan 0.000 0.270 131 P C 0.445 177.777 177.300 0.053 0.000 1.223 131 P CA 0.276 63.397 63.100 0.035 0.000 0.785 131 P CB 0.571 32.291 31.700 0.035 0.000 0.923 132 E N 0.947 121.180 120.200 0.055 0.000 2.114 132 E HA -0.219 4.123 4.350 -0.014 0.000 0.199 132 E C 0.425 177.082 176.600 0.095 0.000 1.008 132 E CA 1.616 58.062 56.400 0.076 0.000 0.810 132 E CB 0.029 29.770 29.700 0.070 0.000 0.739 132 E HN 0.622 nan 8.360 nan 0.000 0.456 133 E N -0.507 119.737 120.200 0.074 0.000 2.248 133 E HA 0.288 4.630 4.350 -0.014 0.000 0.267 133 E C -1.367 175.255 176.600 0.037 0.000 0.877 133 E CA -0.574 55.863 56.400 0.061 0.000 0.759 133 E CB 1.539 31.277 29.700 0.064 0.000 1.182 133 E HN 0.088 nan 8.360 nan 0.000 0.418 134 S N 3.782 119.491 115.700 0.015 0.000 2.549 134 S HA 0.177 4.639 4.470 -0.014 0.000 0.279 134 S C -1.506 173.085 174.600 -0.015 0.000 1.321 134 S CA -1.125 57.079 58.200 0.006 0.000 1.054 134 S CB 0.821 64.019 63.200 -0.003 0.000 0.899 134 S HN 0.499 nan 8.310 nan 0.000 0.497 135 P HA 0.106 nan 4.420 nan 0.000 0.249 135 P C 0.765 178.059 177.300 -0.010 0.000 1.229 135 P CA 0.399 63.500 63.100 0.001 0.000 0.788 135 P CB 0.045 31.753 31.700 0.013 0.000 1.072 136 L N -1.033 120.176 121.223 -0.022 0.000 2.567 136 L HA 0.151 4.483 4.340 -0.014 0.000 0.225 136 L C 1.244 178.080 176.870 -0.056 0.000 1.119 136 L CA -0.160 54.662 54.840 -0.029 0.000 0.871 136 L CB -0.412 41.634 42.059 -0.021 0.000 1.036 136 L HN -0.116 nan 8.230 nan 0.000 0.459 137 L N 0.728 121.892 121.223 -0.098 0.000 2.485 137 L HA -0.003 4.329 4.340 -0.014 0.000 0.275 137 L C 1.370 178.200 176.870 -0.067 0.000 1.207 137 L CA -0.108 54.634 54.840 -0.163 0.000 0.855 137 L CB 0.845 42.649 42.059 -0.427 0.000 1.114 137 L HN 0.017 nan 8.230 nan 0.000 0.485 138 V N -0.676 119.221 119.914 -0.029 0.000 3.661 138 V HA 0.507 4.619 4.120 -0.014 0.000 0.271 138 V C 0.968 177.124 176.094 0.103 0.000 1.315 138 V CA 0.563 62.882 62.300 0.032 0.000 1.072 138 V CB -0.196 31.626 31.823 -0.002 0.000 0.830 138 V HN 1.137 nan 8.190 nan 0.000 0.443 139 G N 1.489 110.402 108.800 0.188 0.000 2.554 139 G HA2 -0.195 3.757 3.960 -0.014 0.000 0.253 139 G HA3 -0.195 3.757 3.960 -0.014 0.000 0.253 139 G C -2.402 172.550 174.900 0.087 0.000 1.172 139 G CA -0.064 45.182 45.100 0.243 0.000 0.950 139 G HN 0.686 nan 8.290 nan 0.000 0.557 140 P HA 0.384 nan 4.420 nan 0.000 0.269 140 P C -0.381 176.901 177.300 -0.029 0.000 1.209 140 P CA 0.623 63.711 63.100 -0.020 0.000 0.776 140 P CB 0.553 32.227 31.700 -0.043 0.000 0.876 141 M N 1.797 121.365 119.600 -0.052 0.000 2.518 141 M HA 0.341 4.813 4.480 -0.014 0.000 0.300 141 M C -0.569 175.675 176.300 -0.094 0.000 1.175 141 M CA -1.185 54.077 55.300 -0.063 0.000 0.890 141 M CB 2.396 34.950 32.600 -0.077 0.000 1.710 141 M HN 0.121 nan 8.290 nan 0.000 0.453 142 L N 4.031 125.208 121.223 -0.077 0.000 2.260 142 L HA 0.481 4.812 4.340 -0.014 0.000 0.289 142 L C -1.225 175.538 176.870 -0.178 0.000 1.057 142 L CA -0.070 54.708 54.840 -0.103 0.000 0.811 142 L CB 0.350 42.378 42.059 -0.051 0.000 1.184 142 L HN 0.456 nan 8.230 nan 0.000 0.429 143 I N 5.803 126.172 120.570 -0.336 0.000 2.328 143 I HA 0.367 4.529 4.170 -0.014 0.000 0.287 143 I C -0.008 175.664 176.117 -0.742 0.000 1.012 143 I CA -0.304 60.590 61.300 -0.676 0.000 1.195 143 I CB 0.970 38.522 38.000 -0.747 0.000 1.350 143 I HN 0.704 nan 8.210 nan 0.000 0.464 144 E N 5.444 125.269 120.200 -0.626 0.000 2.312 144 E HA 0.571 4.913 4.350 -0.014 0.000 0.267 144 E C -1.387 174.802 176.600 -0.686 0.000 0.894 144 E CA -0.657 55.376 56.400 -0.611 0.000 0.773 144 E CB 2.033 31.605 29.700 -0.213 0.000 1.241 144 E HN 0.359 nan 8.360 nan 0.000 0.432 145 F N 1.118 120.912 119.950 -0.261 0.000 2.818 145 F HA 0.266 4.786 4.527 -0.011 0.000 0.369 145 F C 0.567 176.241 175.800 -0.209 0.000 1.327 145 F CA -0.653 56.982 58.000 -0.608 0.000 1.211 145 F CB 0.326 38.906 39.000 -0.700 0.000 1.036 145 F HN 0.579 nan 8.300 nan 0.000 0.510 146 N N 0.306 119.052 118.700 0.076 0.000 2.238 146 N HA 0.141 4.873 4.740 -0.014 0.000 0.235 146 N C 0.076 175.662 175.510 0.126 0.000 1.209 146 N CA -0.322 52.795 53.050 0.112 0.000 0.879 146 N CB 0.672 39.187 38.487 0.046 0.000 1.136 146 N HN 0.080 nan 8.380 nan 0.000 0.517 147 M N -0.222 119.487 119.600 0.182 0.000 2.644 147 M HA 0.683 5.155 4.480 -0.014 0.000 0.304 147 M C -3.195 173.157 176.300 0.088 0.000 1.215 147 M CA -2.042 53.316 55.300 0.097 0.000 0.871 147 M CB 0.943 33.559 32.600 0.026 0.000 1.740 147 M HN -0.226 nan 8.290 nan 0.000 0.464 148 P HA 0.526 nan 4.420 nan 0.000 0.276 148 P C -1.058 176.132 177.300 -0.183 0.000 1.244 148 P CA -0.393 62.657 63.100 -0.085 0.000 0.801 148 P CB 1.279 32.944 31.700 -0.059 0.000 1.006 149 V N 1.417 121.176 119.914 -0.258 0.000 2.604 149 V HA 0.326 4.438 4.120 -0.014 0.000 0.305 149 V C -0.441 175.559 176.094 -0.156 0.000 1.043 149 V CA -0.315 61.819 62.300 -0.278 0.000 0.888 149 V CB 1.873 33.463 31.823 -0.388 0.000 0.995 149 V HN 0.592 nan 8.190 nan 0.000 0.429 150 D N 3.277 123.622 120.400 -0.091 0.000 2.471 150 D HA 0.380 5.012 4.640 -0.014 0.000 0.245 150 D C 0.767 177.062 176.300 -0.008 0.000 1.116 150 D CA -0.415 53.558 54.000 -0.044 0.000 0.853 150 D CB 1.626 42.407 40.800 -0.031 0.000 1.123 150 D HN 0.372 nan 8.370 nan 0.000 0.540 151 L N 2.612 123.835 121.223 0.001 0.000 2.265 151 L HA -0.081 4.250 4.340 -0.014 0.000 0.215 151 L C 1.879 178.769 176.870 0.033 0.000 1.117 151 L CA 0.864 55.726 54.840 0.036 0.000 0.782 151 L CB -0.085 42.005 42.059 0.052 0.000 0.914 151 L HN 0.505 nan 8.230 nan 0.000 0.441 152 E N 0.235 120.444 120.200 0.016 0.000 2.106 152 E HA -0.206 4.136 4.350 -0.014 0.000 0.192 152 E C 2.331 178.938 176.600 0.012 0.000 0.984 152 E CA 0.881 57.289 56.400 0.013 0.000 0.806 152 E CB -0.014 29.690 29.700 0.006 0.000 0.750 152 E HN 0.457 nan 8.360 nan 0.000 0.458 153 L N 0.554 121.786 121.223 0.015 0.000 2.109 153 L HA -0.150 4.182 4.340 -0.014 0.000 0.207 153 L C 2.354 179.243 176.870 0.031 0.000 1.086 153 L CA 0.572 55.423 54.840 0.020 0.000 0.760 153 L CB 0.009 42.081 42.059 0.022 0.000 0.910 153 L HN 0.024 nan 8.230 nan 0.000 0.437 154 V N -0.175 119.770 119.914 0.052 0.000 2.343 154 V HA -0.315 3.797 4.120 -0.014 0.000 0.247 154 V C 2.688 178.785 176.094 0.004 0.000 1.051 154 V CA 1.787 64.122 62.300 0.059 0.000 1.036 154 V CB -0.951 30.938 31.823 0.110 0.000 0.654 154 V HN 0.534 nan 8.190 nan 0.000 0.451 155 A N -0.336 122.485 122.820 0.002 0.000 1.902 155 A HA -0.232 4.080 4.320 -0.014 0.000 0.217 155 A C 2.292 179.859 177.584 -0.029 0.000 1.181 155 A CA 1.915 53.935 52.037 -0.027 0.000 0.623 155 A CB -0.431 18.562 19.000 -0.011 0.000 0.818 155 A HN 0.542 nan 8.150 nan 0.000 0.443 156 K N -0.481 119.911 120.400 -0.013 0.000 2.147 156 K HA -0.140 4.172 4.320 -0.014 0.000 0.205 156 K C 2.028 178.616 176.600 -0.019 0.000 1.049 156 K CA 1.512 57.791 56.287 -0.013 0.000 0.936 156 K CB -0.142 32.355 32.500 -0.005 0.000 0.722 156 K HN 0.619 nan 8.250 nan 0.000 0.446 157 Q N 0.050 119.837 119.800 -0.021 0.000 2.451 157 Q HA 0.031 4.363 4.340 -0.014 0.000 0.206 157 Q C 0.096 176.064 176.000 -0.054 0.000 0.947 157 Q CA 0.437 56.220 55.803 -0.033 0.000 0.937 157 Q CB 0.340 29.059 28.738 -0.032 0.000 1.025 157 Q HN 0.219 nan 8.270 nan 0.000 0.511 158 N N 0.805 119.467 118.700 -0.063 0.000 2.679 158 N HA 0.114 4.846 4.740 -0.014 0.000 0.302 158 N C -2.197 173.272 175.510 -0.068 0.000 1.941 158 N CA -0.803 52.194 53.050 -0.087 0.000 0.875 158 N CB 1.155 39.560 38.487 -0.137 0.000 1.278 158 N HN 0.119 nan 8.380 nan 0.000 0.490 159 P HA -0.078 nan 4.420 nan 0.000 0.223 159 P C 0.575 177.875 177.300 -0.001 0.000 1.144 159 P CA 1.042 64.130 63.100 -0.021 0.000 0.783 159 P CB 0.481 32.174 31.700 -0.012 0.000 0.771 160 N N -0.402 118.317 118.700 0.032 0.000 2.412 160 N HA 0.020 4.752 4.740 -0.014 0.000 0.184 160 N C 0.286 175.889 175.510 0.155 0.000 1.101 160 N CA 0.207 53.325 53.050 0.113 0.000 0.881 160 N CB -0.016 38.621 38.487 0.249 0.000 0.969 160 N HN 0.083 nan 8.380 nan 0.000 0.459 161 V N 2.347 122.290 119.914 0.047 0.000 2.455 161 V HA 0.080 4.192 4.120 -0.014 0.000 0.273 161 V C 0.615 176.680 176.094 -0.049 0.000 1.045 161 V CA -0.283 62.010 62.300 -0.013 0.000 0.976 161 V CB 0.609 32.303 31.823 -0.215 0.000 0.993 161 V HN 0.032 nan 8.190 nan 0.000 0.475 162 K N 3.606 123.972 120.400 -0.055 0.000 2.098 162 K HA 0.489 4.801 4.320 -0.014 0.000 0.244 162 K C 0.074 176.632 176.600 -0.069 0.000 1.014 162 K CA -1.041 55.205 56.287 -0.068 0.000 0.917 162 K CB 0.564 33.010 32.500 -0.090 0.000 1.072 162 K HN 0.519 nan 8.250 nan 0.000 0.477 163 M N 1.222 120.783 119.600 -0.065 0.000 2.226 163 M HA -0.029 4.443 4.480 -0.014 0.000 0.352 163 M C 0.841 177.095 176.300 -0.077 0.000 1.226 163 M CA 1.688 56.949 55.300 -0.066 0.000 0.943 163 M CB -0.647 31.912 32.600 -0.068 0.000 1.805 163 M HN 0.879 nan 8.290 nan 0.000 0.465 164 G N 2.651 111.403 108.800 -0.080 0.000 2.176 164 G HA2 -0.076 3.876 3.960 -0.014 0.000 0.253 164 G HA3 -0.076 3.876 3.960 -0.014 0.000 0.253 164 G C 1.040 175.906 174.900 -0.057 0.000 0.979 164 G CA 0.467 45.505 45.100 -0.103 0.000 0.641 164 G HN 2.246 nan 8.290 nan 0.000 0.530 165 G N -1.009 107.797 108.800 0.011 0.000 2.248 165 G HA2 -0.139 3.813 3.960 -0.014 0.000 0.263 165 G HA3 -0.139 3.813 3.960 -0.014 0.000 0.263 165 G C 0.098 175.024 174.900 0.043 0.000 1.082 165 G CA 0.725 45.905 45.100 0.132 0.000 0.863 165 G HN 0.868 nan 8.290 nan 0.000 0.495 166 R N -0.809 119.638 120.500 -0.088 0.000 2.460 166 R HA 0.723 5.054 4.340 -0.014 0.000 0.303 166 R C -0.861 175.287 176.300 -0.253 0.000 0.968 166 R CA -0.782 55.196 56.100 -0.203 0.000 0.889 166 R CB 1.902 32.095 30.300 -0.178 0.000 1.123 166 R HN 0.477 nan 8.270 nan 0.000 0.455 167 Y N -0.093 119.843 120.300 -0.608 0.000 2.552 167 Y HA 0.579 5.122 4.550 -0.013 0.000 0.337 167 Y C -1.863 173.852 175.900 -0.309 0.000 1.094 167 Y CA -0.629 57.190 58.100 -0.467 0.000 1.028 167 Y CB 2.121 40.267 38.460 -0.523 0.000 1.321 167 Y HN 0.766 nan 8.280 nan 0.000 0.456 168 A N 5.417 127.548 122.820 -1.148 0.000 2.574 168 A HA 0.753 5.065 4.320 -0.014 0.000 0.297 168 A C -3.199 173.816 177.584 -0.950 0.000 1.062 168 A CA -1.855 49.757 52.037 -0.709 0.000 0.686 168 A CB 1.474 20.271 19.000 -0.338 0.000 1.285 168 A HN 0.454 nan 8.150 nan 0.000 0.403 169 P HA 0.234 nan 4.420 nan 0.000 0.268 169 P C 0.496 177.695 177.300 -0.168 0.000 1.208 169 P CA 0.015 63.016 63.100 -0.166 0.000 0.777 169 P CB 0.648 32.363 31.700 0.025 0.000 0.875 170 R N 1.529 121.976 120.500 -0.087 0.000 2.140 170 R HA 0.010 4.341 4.340 -0.014 0.000 0.213 170 R C 0.850 177.127 176.300 -0.038 0.000 1.059 170 R CA 1.512 57.570 56.100 -0.071 0.000 1.000 170 R CB -0.249 30.028 30.300 -0.038 0.000 0.910 170 R HN 0.396 nan 8.270 nan 0.000 0.455 171 D N -1.271 119.122 120.400 -0.013 0.000 2.360 171 D HA 0.099 4.731 4.640 -0.014 0.000 0.210 171 D C 0.127 176.424 176.300 -0.004 0.000 1.047 171 D CA 0.379 54.376 54.000 -0.005 0.000 0.854 171 D CB 0.342 41.146 40.800 0.008 0.000 0.936 171 D HN 0.285 nan 8.370 nan 0.000 0.514 172 c N -1.823 116.773 118.600 -0.005 0.000 3.291 172 c HA 0.756 5.318 4.570 -0.014 0.000 0.316 172 c C -0.457 173.626 174.090 -0.013 0.000 1.391 172 c CA -0.998 55.329 56.329 -0.004 0.000 1.394 172 c CB 1.405 43.921 42.510 0.010 0.000 1.744 172 c HN -0.133 nan 8.230 nan 0.000 0.461 173 V N 2.229 122.134 119.914 -0.016 0.000 2.370 173 V HA 0.596 4.708 4.120 -0.014 0.000 0.283 173 V C 0.467 176.545 176.094 -0.026 0.000 1.023 173 V CA 0.224 62.511 62.300 -0.022 0.000 0.857 173 V CB 1.458 33.265 31.823 -0.027 0.000 0.985 173 V HN 1.049 nan 8.190 nan 0.000 0.443 174 S N 6.322 122.013 115.700 -0.015 0.000 2.537 174 S HA 0.429 4.891 4.470 -0.014 0.000 0.275 174 S C -1.036 173.494 174.600 -0.117 0.000 1.272 174 S CA -1.219 56.957 58.200 -0.039 0.000 1.050 174 S CB 1.357 64.595 63.200 0.063 0.000 0.961 174 S HN 0.711 nan 8.310 nan 0.000 0.496 175 P HA 0.063 nan 4.420 nan 0.000 0.245 175 P C -0.530 176.584 177.300 -0.310 0.000 1.206 175 P CA 0.319 63.235 63.100 -0.306 0.000 0.781 175 P CB -0.050 31.419 31.700 -0.385 0.000 0.994 176 H N 1.493 120.579 119.070 0.027 0.000 2.787 176 H HA 0.300 4.848 4.556 -0.014 0.000 0.275 176 H C 0.210 175.597 175.328 0.099 0.000 1.183 176 H CA -0.260 55.810 56.048 0.038 0.000 1.290 176 H CB 0.351 30.132 29.762 0.032 0.000 1.438 176 H HN 0.105 nan 8.280 nan 0.000 0.487 177 K N 3.210 123.717 120.400 0.178 0.000 2.300 177 K HA 0.337 4.649 4.320 -0.014 0.000 0.264 177 K C -0.536 176.223 176.600 0.264 0.000 1.083 177 K CA -0.460 55.976 56.287 0.249 0.000 0.958 177 K CB 1.310 33.891 32.500 0.134 0.000 1.318 177 K HN 0.179 nan 8.250 nan 0.000 0.448 178 V N 2.024 122.123 119.914 0.308 0.000 2.384 178 V HA 0.443 4.554 4.120 -0.014 0.000 0.287 178 V C -0.040 175.989 176.094 -0.109 0.000 1.020 178 V CA -1.069 61.272 62.300 0.068 0.000 0.850 178 V CB 1.442 33.333 31.823 0.114 0.000 0.987 178 V HN 0.729 nan 8.190 nan 0.000 0.436 179 A N 6.323 128.752 122.820 -0.652 0.000 2.260 179 A HA 0.810 5.122 4.320 -0.014 0.000 0.314 179 A C -0.455 176.971 177.584 -0.262 0.000 1.257 179 A CA -0.421 51.172 52.037 -0.740 0.000 0.871 179 A CB 0.216 18.493 19.000 -1.206 0.000 1.166 179 A HN 0.812 nan 8.150 nan 0.000 0.522 180 I N 4.101 124.679 120.570 0.013 0.000 2.321 180 I HA 0.256 4.418 4.170 -0.014 0.000 0.291 180 I C -0.650 175.506 176.117 0.065 0.000 0.998 180 I CA -0.406 60.928 61.300 0.055 0.000 1.227 180 I CB 1.086 39.208 38.000 0.203 0.000 1.368 180 I HN 0.401 nan 8.210 nan 0.000 0.466 181 I N 7.916 128.488 120.570 0.004 0.000 2.362 181 I HA 0.428 4.590 4.170 -0.014 0.000 0.289 181 I C -0.074 176.085 176.117 0.070 0.000 0.994 181 I CA -0.540 60.808 61.300 0.080 0.000 1.158 181 I CB 1.323 39.411 38.000 0.147 0.000 1.315 181 I HN 0.431 nan 8.210 nan 0.000 0.451 182 I N 8.355 128.925 120.570 0.001 0.000 2.411 182 I HA 0.292 4.453 4.170 -0.014 0.000 0.284 182 I C -2.283 173.889 176.117 0.091 0.000 1.012 182 I CA -1.839 59.429 61.300 -0.053 0.000 1.119 182 I CB 2.358 40.153 38.000 -0.343 0.000 1.261 182 I HN 0.257 nan 8.210 nan 0.000 0.448 183 P HA 0.230 nan 4.420 nan 0.000 0.275 183 P C -1.075 176.513 177.300 0.479 0.000 1.227 183 P CA 0.087 63.350 63.100 0.273 0.000 0.781 183 P CB 0.992 32.824 31.700 0.220 0.000 0.906 184 F N 2.387 122.526 119.950 0.315 0.000 2.678 184 F HA 0.625 5.143 4.527 -0.014 0.000 0.308 184 F C -1.147 174.812 175.800 0.265 0.000 1.118 184 F CA -0.811 57.322 58.000 0.223 0.000 0.959 184 F CB 2.201 41.257 39.000 0.093 0.000 1.305 184 F HN 0.320 nan 8.300 nan 0.000 0.443 185 R N 4.271 124.406 120.500 -0.608 0.000 3.008 185 R HA 0.251 4.583 4.340 -0.014 0.000 0.284 185 R C -1.031 174.784 176.300 -0.808 0.000 1.187 185 R CA -0.328 55.468 56.100 -0.507 0.000 1.139 185 R CB 0.677 30.918 30.300 -0.098 0.000 1.273 185 R HN 0.826 nan 8.270 nan 0.000 0.410 186 N N 2.541 120.788 118.700 -0.756 0.000 2.725 186 N HA -0.183 4.548 4.740 -0.014 0.000 0.251 186 N C -1.254 173.934 175.510 -0.536 0.000 1.031 186 N CA 1.100 53.868 53.050 -0.471 0.000 0.720 186 N CB -0.135 38.195 38.487 -0.261 0.000 0.930 186 N HN 0.709 nan 8.380 nan 0.000 0.543 187 R N 0.430 120.460 120.500 -0.783 0.000 2.782 187 R HA 0.109 4.441 4.340 -0.014 0.000 0.293 187 R C 0.695 177.012 176.300 0.027 0.000 1.333 187 R CA -0.470 55.373 56.100 -0.429 0.000 1.479 187 R CB 0.681 30.693 30.300 -0.480 0.000 1.306 187 R HN 0.284 nan 8.270 nan 0.000 0.654 188 Q N 1.099 120.960 119.800 0.101 0.000 2.170 188 Q HA -0.137 4.195 4.340 -0.014 0.000 0.203 188 Q C 1.442 177.484 176.000 0.069 0.000 0.976 188 Q CA 1.725 57.646 55.803 0.197 0.000 0.858 188 Q CB 0.350 29.159 28.738 0.119 0.000 0.907 188 Q HN 0.227 nan 8.270 nan 0.000 0.433 189 E N -0.594 119.607 120.200 0.002 0.000 2.072 189 E HA -0.178 4.164 4.350 -0.014 0.000 0.191 189 E C 1.939 178.605 176.600 0.109 0.000 0.985 189 E CA 1.267 57.654 56.400 -0.023 0.000 0.801 189 E CB -0.360 29.336 29.700 -0.007 0.000 0.750 189 E HN 0.675 nan 8.360 nan 0.000 0.452 190 H N -0.043 119.068 119.070 0.069 0.000 2.353 190 H HA -0.105 4.444 4.556 -0.012 0.000 0.300 190 H C 2.235 177.676 175.328 0.188 0.000 1.090 190 H CA 0.827 56.959 56.048 0.141 0.000 1.327 190 H CB 0.083 29.885 29.762 0.067 0.000 1.383 190 H HN 0.020 nan 8.280 nan 0.000 0.508 191 L N 1.781 123.174 121.223 0.283 0.000 2.046 191 L HA -0.172 4.160 4.340 -0.014 0.000 0.208 191 L C 1.932 178.859 176.870 0.096 0.000 1.077 191 L CA 1.680 56.591 54.840 0.118 0.000 0.747 191 L CB -0.292 41.690 42.059 -0.127 0.000 0.896 191 L HN 0.041 nan 8.230 nan 0.000 0.432 192 K N -1.498 118.914 120.400 0.021 0.000 2.057 192 K HA -0.201 4.111 4.320 -0.014 0.000 0.207 192 K C 2.124 178.753 176.600 0.048 0.000 1.049 192 K CA 2.022 58.289 56.287 -0.033 0.000 0.931 192 K CB -0.443 31.956 32.500 -0.169 0.000 0.714 192 K HN 0.393 nan 8.250 nan 0.000 0.440 193 Y N -0.781 119.630 120.300 0.185 0.000 2.200 193 Y HA -0.258 4.284 4.550 -0.014 0.000 0.290 193 Y C 2.380 178.502 175.900 0.371 0.000 1.137 193 Y CA 0.791 59.056 58.100 0.274 0.000 1.163 193 Y CB -0.196 38.454 38.460 0.315 0.000 0.988 193 Y HN 0.226 nan 8.280 nan 0.000 0.518 194 W N 0.805 122.287 121.300 0.303 0.000 2.335 194 W HA -0.254 4.402 4.660 -0.007 0.000 0.311 194 W C 1.827 178.411 176.519 0.108 0.000 1.213 194 W CA 1.871 59.331 57.345 0.192 0.000 1.274 194 W CB -0.416 29.091 29.460 0.079 0.000 1.148 194 W HN -0.031 nan 8.180 nan 0.000 0.498 195 L N -0.891 120.579 121.223 0.412 0.000 2.017 195 L HA -0.261 4.070 4.340 -0.014 0.000 0.208 195 L C 2.428 179.382 176.870 0.140 0.000 1.073 195 L CA 1.736 56.747 54.840 0.285 0.000 0.745 195 L CB -1.446 40.792 42.059 0.299 0.000 0.894 195 L HN 0.087 nan 8.230 nan 0.000 0.432 196 Y N -0.218 120.081 120.300 -0.001 0.000 2.128 196 Y HA -0.340 4.203 4.550 -0.012 0.000 0.284 196 Y C 2.348 178.094 175.900 -0.257 0.000 1.154 196 Y CA 1.732 59.743 58.100 -0.148 0.000 1.149 196 Y CB -0.448 37.866 38.460 -0.243 0.000 0.976 196 Y HN 0.053 nan 8.280 nan 0.000 0.505 197 Y N -1.581 118.678 120.300 -0.068 0.000 2.269 197 Y HA -0.146 4.395 4.550 -0.015 0.000 0.294 197 Y C 2.294 177.931 175.900 -0.438 0.000 1.120 197 Y CA 0.447 58.391 58.100 -0.260 0.000 1.159 197 Y CB -0.129 38.259 38.460 -0.120 0.000 1.024 197 Y HN 0.081 nan 8.280 nan 0.000 0.532 198 L N -0.647 120.271 121.223 -0.507 0.000 2.179 198 L HA -0.181 4.151 4.340 -0.014 0.000 0.208 198 L C 2.201 178.724 176.870 -0.578 0.000 1.096 198 L CA 1.661 56.021 54.840 -0.800 0.000 0.779 198 L CB -1.318 39.767 42.059 -1.624 0.000 0.922 198 L HN 0.399 nan 8.230 nan 0.000 0.443 199 H N 0.113 118.983 119.070 -0.333 0.000 2.319 199 H HA -0.107 4.440 4.556 -0.015 0.000 0.299 199 H C -0.336 174.843 175.328 -0.248 0.000 1.092 199 H CA 1.720 57.653 56.048 -0.192 0.000 1.302 199 H CB -1.309 28.425 29.762 -0.047 0.000 1.373 199 H HN 0.257 nan 8.280 nan 0.000 0.497 200 P HA -0.109 nan 4.420 nan 0.000 0.217 200 P C 2.024 179.193 177.300 -0.218 0.000 1.150 200 P CA 0.790 63.779 63.100 -0.186 0.000 0.832 200 P CB 0.077 31.652 31.700 -0.208 0.000 0.787 201 V N -0.430 119.320 119.914 -0.275 0.000 2.295 201 V HA -0.229 3.883 4.120 -0.014 0.000 0.246 201 V C 2.412 178.311 176.094 -0.325 0.000 1.049 201 V CA 1.713 63.833 62.300 -0.300 0.000 1.024 201 V CB -1.279 30.309 31.823 -0.392 0.000 0.648 201 V HN 0.059 nan 8.190 nan 0.000 0.447 202 L N -0.623 120.334 121.223 -0.444 0.000 2.083 202 L HA -0.238 4.094 4.340 -0.014 0.000 0.209 202 L C 2.631 179.344 176.870 -0.262 0.000 1.083 202 L CA 1.600 56.128 54.840 -0.520 0.000 0.752 202 L CB -0.648 40.733 42.059 -1.130 0.000 0.899 202 L HN 0.370 nan 8.230 nan 0.000 0.433 203 Q N -0.332 119.324 119.800 -0.240 0.000 2.119 203 Q HA -0.139 4.192 4.340 -0.014 0.000 0.201 203 Q C 2.348 178.277 176.000 -0.120 0.000 0.972 203 Q CA 1.098 56.709 55.803 -0.319 0.000 0.847 203 Q CB -0.040 28.343 28.738 -0.592 0.000 0.903 203 Q HN 0.419 nan 8.270 nan 0.000 0.433 204 R N 0.505 120.927 120.500 -0.129 0.000 2.148 204 R HA -0.099 4.232 4.340 -0.014 0.000 0.227 204 R C 1.720 177.991 176.300 -0.048 0.000 1.103 204 R CA 0.908 56.959 56.100 -0.080 0.000 0.983 204 R CB 0.012 30.248 30.300 -0.106 0.000 0.874 204 R HN 0.376 nan 8.270 nan 0.000 0.451 205 Q N 0.488 120.254 119.800 -0.057 0.000 2.444 205 Q HA -0.029 4.303 4.340 -0.014 0.000 0.206 205 Q C -0.217 175.832 176.000 0.081 0.000 0.948 205 Q CA 0.095 55.889 55.803 -0.015 0.000 0.946 205 Q CB 0.372 29.080 28.738 -0.049 0.000 1.027 205 Q HN 0.262 nan 8.270 nan 0.000 0.513 206 Q N 0.055 119.938 119.800 0.139 0.000 2.475 206 Q HA -0.200 4.132 4.340 -0.014 0.000 0.280 206 Q C -0.826 175.348 176.000 0.290 0.000 1.234 206 Q CA 0.333 56.277 55.803 0.235 0.000 0.873 206 Q CB -1.951 26.881 28.738 0.157 0.000 1.256 206 Q HN 0.424 nan 8.270 nan 0.000 0.475 207 L N 0.099 121.536 121.223 0.357 0.000 2.379 207 L HA 0.384 4.716 4.340 -0.014 0.000 0.269 207 L C 0.587 177.751 176.870 0.490 0.000 1.084 207 L CA -0.682 54.395 54.840 0.394 0.000 0.802 207 L CB 0.591 42.846 42.059 0.326 0.000 1.175 207 L HN -0.032 nan 8.230 nan 0.000 0.448 208 D N 1.746 122.356 120.400 0.350 0.000 2.467 208 D HA 0.261 4.893 4.640 -0.014 0.000 0.220 208 D C -1.046 175.461 176.300 0.345 0.000 1.103 208 D CA -0.132 54.002 54.000 0.223 0.000 0.886 208 D CB 0.123 41.018 40.800 0.158 0.000 1.025 208 D HN 0.324 nan 8.370 nan 0.000 0.514 209 Y N 0.659 121.101 120.300 0.237 0.000 2.633 209 Y HA 0.866 5.409 4.550 -0.012 0.000 0.339 209 Y C -0.299 175.765 175.900 0.273 0.000 1.045 209 Y CA -1.405 56.858 58.100 0.271 0.000 1.098 209 Y CB 1.377 39.968 38.460 0.218 0.000 1.296 209 Y HN 0.209 nan 8.280 nan 0.000 0.494 210 G N 1.637 110.685 108.800 0.412 0.000 2.682 210 G HA2 0.598 4.549 3.960 -0.014 0.000 0.300 210 G HA3 0.598 4.549 3.960 -0.014 0.000 0.300 210 G C -2.029 172.989 174.900 0.196 0.000 1.391 210 G CA -0.958 44.281 45.100 0.232 0.000 0.990 210 G HN 0.535 nan 8.290 nan 0.000 0.501 211 I N 1.241 121.828 120.570 0.028 0.000 2.336 211 I HA 0.375 4.537 4.170 -0.014 0.000 0.292 211 I C -1.075 174.838 176.117 -0.340 0.000 0.991 211 I CA -1.352 59.955 61.300 0.011 0.000 1.227 211 I CB 0.857 38.958 38.000 0.168 0.000 1.366 211 I HN 0.370 nan 8.210 nan 0.000 0.466 212 Y N 4.850 125.165 120.300 0.025 0.000 2.326 212 Y HA 0.430 4.971 4.550 -0.014 0.000 0.331 212 Y C 0.063 175.949 175.900 -0.022 0.000 0.962 212 Y CA -0.842 57.275 58.100 0.029 0.000 1.167 212 Y CB 1.978 40.442 38.460 0.007 0.000 1.148 212 Y HN 0.200 nan 8.280 nan 0.000 0.463 213 V N 5.794 125.765 119.914 0.094 0.000 2.350 213 V HA 0.291 4.402 4.120 -0.014 0.000 0.276 213 V C -0.206 175.944 176.094 0.094 0.000 1.028 213 V CA -0.615 61.667 62.300 -0.030 0.000 0.860 213 V CB 0.765 32.461 31.823 -0.212 0.000 0.990 213 V HN 0.501 nan 8.190 nan 0.000 0.453 214 I N 4.900 125.547 120.570 0.128 0.000 2.287 214 I HA 0.268 4.429 4.170 -0.014 0.000 0.290 214 I C 0.489 176.744 176.117 0.229 0.000 1.069 214 I CA 0.057 61.447 61.300 0.150 0.000 1.237 214 I CB 0.478 38.538 38.000 0.099 0.000 1.418 214 I HN 0.639 nan 8.210 nan 0.000 0.481 215 N N 6.140 124.993 118.700 0.256 0.000 2.414 215 N HA 0.086 4.817 4.740 -0.014 0.000 0.256 215 N C -0.198 175.461 175.510 0.249 0.000 1.029 215 N CA -0.370 52.894 53.050 0.358 0.000 0.948 215 N CB 1.139 39.844 38.487 0.362 0.000 1.102 215 N HN 0.562 nan 8.380 nan 0.000 0.496 216 Q N 3.062 123.016 119.800 0.257 0.000 2.296 216 Q HA 0.276 4.608 4.340 -0.014 0.000 0.263 216 Q C -0.491 175.614 176.000 0.175 0.000 1.026 216 Q CA -0.644 55.272 55.803 0.189 0.000 0.912 216 Q CB 0.782 29.643 28.738 0.206 0.000 1.198 216 Q HN 0.654 nan 8.270 nan 0.000 0.407 217 A N 3.507 126.416 122.820 0.148 0.000 2.386 217 A HA 0.656 4.968 4.320 -0.014 0.000 0.248 217 A C 0.637 178.289 177.584 0.113 0.000 1.082 217 A CA 0.605 52.718 52.037 0.126 0.000 0.789 217 A CB 0.006 19.076 19.000 0.116 0.000 1.025 217 A HN 1.144 nan 8.150 nan 0.000 0.490 218 G N 0.428 109.282 108.800 0.090 0.000 2.698 218 G HA2 -0.098 3.854 3.960 -0.014 0.000 0.225 218 G HA3 -0.098 3.854 3.960 -0.014 0.000 0.225 218 G C -0.241 174.700 174.900 0.068 0.000 1.345 218 G CA 0.174 45.318 45.100 0.073 0.000 0.871 218 G HN 0.755 nan 8.290 nan 0.000 0.540 219 D N -0.019 120.413 120.400 0.053 0.000 2.469 219 D HA 0.185 4.816 4.640 -0.014 0.000 0.213 219 D C 1.623 177.950 176.300 0.045 0.000 1.135 219 D CA 0.908 54.933 54.000 0.042 0.000 0.834 219 D CB 0.642 41.455 40.800 0.022 0.000 1.009 219 D HN 0.793 nan 8.370 nan 0.000 0.507 220 T N -0.255 114.332 114.554 0.055 0.000 2.766 220 T HA 0.158 4.500 4.350 -0.014 0.000 0.295 220 T C 0.625 175.385 174.700 0.100 0.000 1.024 220 T CA -0.652 61.472 62.100 0.040 0.000 1.018 220 T CB 1.095 69.964 68.868 0.002 0.000 1.002 220 T HN -0.097 nan 8.240 nan 0.000 0.532 221 I N 2.109 122.725 120.570 0.078 0.000 2.826 221 I HA 0.205 4.367 4.170 -0.014 0.000 0.295 221 I C -0.045 176.252 176.117 0.301 0.000 1.213 221 I CA -0.341 61.046 61.300 0.146 0.000 1.436 221 I CB -0.537 37.500 38.000 0.061 0.000 1.348 221 I HN 0.616 nan 8.210 nan 0.000 0.570 222 F N 8.057 128.054 119.950 0.079 0.000 2.506 222 F HA 0.247 4.765 4.527 -0.015 0.000 0.351 222 F C 0.441 176.250 175.800 0.016 0.000 1.136 222 F CA 0.115 58.148 58.000 0.054 0.000 1.298 222 F CB 0.207 39.212 39.000 0.008 0.000 1.145 222 F HN 0.605 nan 8.300 nan 0.000 0.593 223 N N 5.358 123.670 118.700 -0.647 0.000 2.690 223 N HA 0.138 4.869 4.740 -0.014 0.000 0.255 223 N C 0.757 175.814 175.510 -0.755 0.000 1.195 223 N CA -0.366 52.298 53.050 -0.643 0.000 0.790 223 N CB 0.469 38.441 38.487 -0.860 0.000 1.216 223 N HN 0.884 nan 8.380 nan 0.000 0.528 224 R N 2.279 122.416 120.500 -0.605 0.000 2.094 224 R HA -0.137 4.194 4.340 -0.014 0.000 0.239 224 R C 1.462 177.614 176.300 -0.247 0.000 1.137 224 R CA 2.219 58.093 56.100 -0.378 0.000 0.943 224 R CB -0.087 30.181 30.300 -0.053 0.000 0.850 224 R HN 0.447 nan 8.270 nan 0.000 0.433 225 A N 0.901 123.580 122.820 -0.235 0.000 1.930 225 A HA -0.172 4.140 4.320 -0.014 0.000 0.217 225 A C 2.103 179.632 177.584 -0.091 0.000 1.175 225 A CA 1.588 53.536 52.037 -0.149 0.000 0.627 225 A CB -0.430 18.454 19.000 -0.194 0.000 0.815 225 A HN 0.441 nan 8.150 nan 0.000 0.443 226 K N -0.296 119.969 120.400 -0.225 0.000 2.097 226 K HA 0.011 4.323 4.320 -0.014 0.000 0.205 226 K C 1.765 178.268 176.600 -0.163 0.000 1.050 226 K CA 1.020 57.188 56.287 -0.200 0.000 0.938 226 K CB -0.267 32.036 32.500 -0.329 0.000 0.718 226 K HN 0.474 nan 8.250 nan 0.000 0.442 227 L N 0.901 122.004 121.223 -0.201 0.000 2.093 227 L HA -0.165 4.167 4.340 -0.014 0.000 0.208 227 L C 2.245 179.101 176.870 -0.024 0.000 1.085 227 L CA 0.837 55.594 54.840 -0.138 0.000 0.755 227 L CB -0.356 41.609 42.059 -0.157 0.000 0.904 227 L HN 0.204 nan 8.230 nan 0.000 0.435 228 L N -0.393 120.860 121.223 0.049 0.000 2.046 228 L HA -0.215 4.117 4.340 -0.014 0.000 0.208 228 L C 2.358 179.322 176.870 0.157 0.000 1.077 228 L CA 1.022 55.989 54.840 0.212 0.000 0.747 228 L CB -0.697 41.518 42.059 0.260 0.000 0.896 228 L HN 0.355 nan 8.230 nan 0.000 0.432 229 N N -0.121 118.620 118.700 0.068 0.000 2.120 229 N HA -0.140 4.591 4.740 -0.014 0.000 0.188 229 N C 1.912 177.434 175.510 0.019 0.000 1.024 229 N CA 1.121 54.206 53.050 0.058 0.000 0.852 229 N CB -0.461 38.043 38.487 0.029 0.000 1.003 229 N HN 0.088 nan 8.380 nan 0.000 0.424 230 V N 0.853 120.691 119.914 -0.126 0.000 2.332 230 V HA -0.182 3.930 4.120 -0.014 0.000 0.248 230 V C 2.388 178.388 176.094 -0.158 0.000 1.055 230 V CA 2.066 64.154 62.300 -0.353 0.000 1.038 230 V CB -1.201 30.293 31.823 -0.548 0.000 0.651 230 V HN 0.363 nan 8.190 nan 0.000 0.450 231 G N -1.029 107.747 108.800 -0.040 0.000 2.418 231 G HA2 -0.321 3.631 3.960 -0.014 0.000 0.217 231 G HA3 -0.321 3.631 3.960 -0.014 0.000 0.217 231 G C 1.554 176.413 174.900 -0.068 0.000 1.158 231 G CA 1.003 46.095 45.100 -0.013 0.000 0.771 231 G HN 0.513 nan 8.290 nan 0.000 0.545 232 F N 1.115 120.929 119.950 -0.226 0.000 2.102 232 F HA -0.101 4.417 4.527 -0.015 0.000 0.298 232 F C 2.784 178.390 175.800 -0.323 0.000 1.105 232 F CA 2.251 59.936 58.000 -0.525 0.000 1.239 232 F CB -0.235 38.142 39.000 -1.038 0.000 0.991 232 F HN 0.273 nan 8.300 nan 0.000 0.474 233 Q N -0.092 119.696 119.800 -0.020 0.000 2.119 233 Q HA -0.179 4.153 4.340 -0.014 0.000 0.201 233 Q C 2.032 178.005 176.000 -0.045 0.000 0.972 233 Q CA 1.686 57.487 55.803 -0.005 0.000 0.847 233 Q CB -0.096 28.771 28.738 0.217 0.000 0.903 233 Q HN 0.396 nan 8.270 nan 0.000 0.433 234 E N -0.015 120.159 120.200 -0.044 0.000 2.112 234 E HA -0.078 4.264 4.350 -0.014 0.000 0.190 234 E C 1.879 178.405 176.600 -0.124 0.000 0.979 234 E CA 0.920 57.308 56.400 -0.019 0.000 0.814 234 E CB -0.196 29.517 29.700 0.022 0.000 0.762 234 E HN 0.459 nan 8.360 nan 0.000 0.460 235 A N 1.399 124.012 122.820 -0.345 0.000 1.933 235 A HA -0.128 4.184 4.320 -0.014 0.000 0.218 235 A C 2.320 179.914 177.584 0.017 0.000 1.175 235 A CA 0.964 52.684 52.037 -0.528 0.000 0.628 235 A CB -0.713 17.776 19.000 -0.852 0.000 0.814 235 A HN 0.180 nan 8.150 nan 0.000 0.444 236 L N -0.894 120.300 121.223 -0.048 0.000 2.265 236 L HA -0.174 4.157 4.340 -0.014 0.000 0.215 236 L C 2.389 179.267 176.870 0.012 0.000 1.117 236 L CA 1.274 56.108 54.840 -0.009 0.000 0.782 236 L CB -0.303 41.629 42.059 -0.212 0.000 0.914 236 L HN 0.387 nan 8.230 nan 0.000 0.441 237 K N -0.399 120.014 120.400 0.021 0.000 2.155 237 K HA -0.134 4.178 4.320 -0.014 0.000 0.203 237 K C 1.432 178.078 176.600 0.076 0.000 1.052 237 K CA 1.074 57.387 56.287 0.043 0.000 0.948 237 K CB -0.001 32.532 32.500 0.055 0.000 0.728 237 K HN 0.226 nan 8.250 nan 0.000 0.448 238 D N -1.033 119.449 120.400 0.136 0.000 2.137 238 D HA -0.033 4.598 4.640 -0.014 0.000 0.202 238 D C -0.145 176.256 176.300 0.168 0.000 0.970 238 D CA 1.110 55.220 54.000 0.183 0.000 0.837 238 D CB 0.244 41.248 40.800 0.339 0.000 0.981 238 D HN 0.021 nan 8.370 nan 0.000 0.475 239 Y N -0.238 120.000 120.300 -0.104 0.000 2.624 239 Y HA 0.197 4.738 4.550 -0.015 0.000 0.334 239 Y C -1.474 174.218 175.900 -0.347 0.000 1.155 239 Y CA -1.230 56.672 58.100 -0.331 0.000 1.046 239 Y CB 1.341 39.392 38.460 -0.682 0.000 1.316 239 Y HN -0.346 nan 8.280 nan 0.000 0.457 240 D N 3.581 123.484 120.400 -0.829 0.000 2.767 240 D HA 0.106 4.738 4.640 -0.014 0.000 0.231 240 D C -0.770 175.195 176.300 -0.557 0.000 1.105 240 D CA 0.616 54.276 54.000 -0.566 0.000 1.024 240 D CB -1.008 39.507 40.800 -0.476 0.000 1.123 240 D HN 0.332 nan 8.370 nan 0.000 0.470 241 Y N 0.185 120.341 120.300 -0.241 0.000 2.578 241 Y HA 0.011 4.552 4.550 -0.015 0.000 0.339 241 Y C 2.190 177.958 175.900 -0.220 0.000 1.231 241 Y CA 0.136 58.096 58.100 -0.234 0.000 1.461 241 Y CB 0.723 38.954 38.460 -0.383 0.000 1.323 241 Y HN 0.070 nan 8.280 nan 0.000 0.590 242 T N -2.468 112.057 114.554 -0.048 0.000 3.043 242 T HA 0.227 4.569 4.350 -0.014 0.000 0.272 242 T C -0.294 174.429 174.700 0.037 0.000 0.990 242 T CA -0.305 61.822 62.100 0.046 0.000 0.897 242 T CB -0.336 68.557 68.868 0.043 0.000 1.111 242 T HN 0.576 nan 8.240 nan 0.000 0.529 243 c N 1.142 119.589 118.600 -0.256 0.000 2.783 243 c HA 0.821 5.383 4.570 -0.014 0.000 0.312 243 c C -2.148 171.529 174.090 -0.689 0.000 1.182 243 c CA -1.194 55.029 56.329 -0.175 0.000 1.432 243 c CB 0.291 42.789 42.510 -0.020 0.000 1.933 243 c HN 0.462 nan 8.230 nan 0.000 0.473 244 F N 4.629 124.536 119.950 -0.071 0.000 2.499 244 F HA 0.557 5.076 4.527 -0.013 0.000 0.333 244 F C 0.102 175.571 175.800 -0.551 0.000 1.138 244 F CA -0.696 57.074 58.000 -0.384 0.000 0.945 244 F CB 1.874 40.572 39.000 -0.503 0.000 1.181 244 F HN 0.344 nan 8.300 nan 0.000 0.435 245 V N 4.283 123.967 119.914 -0.383 0.000 2.427 245 V HA 0.351 4.462 4.120 -0.014 0.000 0.286 245 V C -0.574 175.293 176.094 -0.379 0.000 1.034 245 V CA -0.734 61.412 62.300 -0.256 0.000 0.893 245 V CB 1.213 33.006 31.823 -0.050 0.000 0.982 245 V HN 0.484 nan 8.190 nan 0.000 0.452 246 F N 3.256 123.296 119.950 0.150 0.000 2.375 246 F HA 0.553 5.072 4.527 -0.014 0.000 0.361 246 F C 0.481 176.329 175.800 0.080 0.000 1.117 246 F CA -0.169 57.918 58.000 0.145 0.000 1.037 246 F CB 1.784 40.914 39.000 0.216 0.000 1.192 246 F HN 0.424 nan 8.300 nan 0.000 0.452 247 S N 2.758 118.588 115.700 0.216 0.000 2.561 247 S HA 0.361 4.822 4.470 -0.014 0.000 0.303 247 S C -0.806 173.877 174.600 0.138 0.000 1.110 247 S CA -0.972 57.342 58.200 0.190 0.000 1.034 247 S CB 0.624 64.013 63.200 0.315 0.000 1.010 247 S HN 0.466 nan 8.310 nan 0.000 0.482 248 D N 2.729 123.225 120.400 0.161 0.000 2.419 248 D HA -0.005 4.627 4.640 -0.014 0.000 0.236 248 D C 1.300 177.677 176.300 0.129 0.000 1.165 248 D CA -0.014 54.079 54.000 0.154 0.000 0.882 248 D CB 1.163 42.066 40.800 0.171 0.000 1.201 248 D HN 0.317 nan 8.370 nan 0.000 0.443 249 V N 1.356 121.328 119.914 0.098 0.000 3.141 249 V HA -0.165 3.947 4.120 -0.014 0.000 0.265 249 V C 0.694 176.916 176.094 0.214 0.000 1.126 249 V CA 1.428 63.756 62.300 0.048 0.000 1.141 249 V CB -0.306 31.613 31.823 0.159 0.000 0.743 249 V HN 0.498 nan 8.190 nan 0.000 0.492 250 D N -0.645 119.844 120.400 0.148 0.000 2.463 250 D HA 0.172 4.804 4.640 -0.014 0.000 0.224 250 D C 0.036 176.329 176.300 -0.012 0.000 1.174 250 D CA -0.046 53.908 54.000 -0.076 0.000 0.829 250 D CB -0.268 40.345 40.800 -0.311 0.000 0.993 250 D HN 0.409 nan 8.370 nan 0.000 0.497 251 L N 0.744 122.087 121.223 0.199 0.000 2.356 251 L HA 0.470 4.802 4.340 -0.014 0.000 0.277 251 L C -0.829 176.175 176.870 0.223 0.000 0.996 251 L CA -0.923 54.034 54.840 0.195 0.000 0.822 251 L CB 2.064 44.244 42.059 0.201 0.000 1.256 251 L HN -0.094 nan 8.230 nan 0.000 0.413 252 I N 4.692 125.338 120.570 0.127 0.000 2.466 252 I HA 0.408 4.569 4.170 -0.014 0.000 0.289 252 I C -2.286 173.826 176.117 -0.008 0.000 1.026 252 I CA -2.388 58.926 61.300 0.023 0.000 1.078 252 I CB 1.997 40.002 38.000 0.008 0.000 1.249 252 I HN 0.297 nan 8.210 nan 0.000 0.429 253 P HA 0.285 nan 4.420 nan 0.000 0.275 253 P C -0.015 177.242 177.300 -0.072 0.000 1.227 253 P CA -0.345 62.757 63.100 0.004 0.000 0.781 253 P CB 1.249 32.978 31.700 0.049 0.000 0.906 254 M N 0.739 120.322 119.600 -0.028 0.000 2.428 254 M HA 0.140 4.612 4.480 -0.014 0.000 0.239 254 M C 0.630 176.905 176.300 -0.041 0.000 1.121 254 M CA 0.426 55.691 55.300 -0.059 0.000 1.019 254 M CB 0.018 32.606 32.600 -0.020 0.000 1.485 254 M HN 0.336 nan 8.290 nan 0.000 0.484 255 N N 0.677 119.372 118.700 -0.009 0.000 2.425 255 N HA 0.045 4.776 4.740 -0.014 0.000 0.289 255 N C -0.975 174.564 175.510 0.049 0.000 1.074 255 N CA -0.069 52.998 53.050 0.028 0.000 0.905 255 N CB 1.522 40.034 38.487 0.041 0.000 1.586 255 N HN 0.055 nan 8.380 nan 0.000 0.490 256 D N 1.573 121.997 120.400 0.040 0.000 2.363 256 D HA -0.049 4.582 4.640 -0.014 0.000 0.226 256 D C 0.509 176.799 176.300 -0.017 0.000 1.020 256 D CA 0.803 54.789 54.000 -0.023 0.000 0.892 256 D CB -0.152 40.592 40.800 -0.093 0.000 0.900 256 D HN 0.532 nan 8.370 nan 0.000 0.531 257 H N -0.495 118.578 119.070 0.005 0.000 2.551 257 H HA 0.140 4.688 4.556 -0.013 0.000 0.266 257 H C 0.216 175.578 175.328 0.056 0.000 0.977 257 H CA 0.215 56.281 56.048 0.029 0.000 1.163 257 H CB -0.178 29.596 29.762 0.020 0.000 1.381 257 H HN 0.012 nan 8.280 nan 0.000 0.581 258 N N 1.673 120.471 118.700 0.163 0.000 2.448 258 N HA 0.138 4.870 4.740 -0.014 0.000 0.250 258 N C -0.726 174.919 175.510 0.225 0.000 1.136 258 N CA -0.133 53.013 53.050 0.159 0.000 0.953 258 N CB 0.014 38.592 38.487 0.152 0.000 1.251 258 N HN 0.225 nan 8.380 nan 0.000 0.502 259 A N 3.774 126.721 122.820 0.212 0.000 2.524 259 A HA 0.052 4.363 4.320 -0.014 0.000 0.250 259 A C -0.402 177.342 177.584 0.267 0.000 1.078 259 A CA 0.070 52.246 52.037 0.231 0.000 0.761 259 A CB -0.272 18.891 19.000 0.271 0.000 1.012 259 A HN 0.648 nan 8.150 nan 0.000 0.500 260 Y N 3.040 123.332 120.300 -0.014 0.000 2.826 260 Y HA 0.353 4.893 4.550 -0.017 0.000 0.371 260 Y C 0.816 176.697 175.900 -0.033 0.000 1.252 260 Y CA -0.065 58.028 58.100 -0.013 0.000 1.813 260 Y CB -0.418 38.003 38.460 -0.065 0.000 1.913 260 Y HN 0.886 nan 8.280 nan 0.000 0.447 261 R N -1.915 118.610 120.500 0.042 0.000 2.829 261 R HA 0.672 5.004 4.340 -0.014 0.000 0.267 261 R C -1.573 174.721 176.300 -0.011 0.000 1.051 261 R CA -0.852 55.205 56.100 -0.071 0.000 0.927 261 R CB -0.070 30.017 30.300 -0.355 0.000 1.292 261 R HN 0.053 nan 8.270 nan 0.000 0.445 262 c N 0.061 118.614 118.600 -0.078 0.000 2.351 262 c HA 0.815 5.376 4.570 -0.014 0.000 0.359 262 c C -0.369 173.603 174.090 -0.197 0.000 1.193 262 c CA -0.120 56.246 56.329 0.063 0.000 2.270 262 c CB -0.121 42.467 42.510 0.129 0.000 2.369 262 c HN 0.541 nan 8.230 nan 0.000 0.553 263 F N -0.215 119.809 119.950 0.124 0.000 2.814 263 F HA 0.363 4.879 4.527 -0.018 0.000 0.353 263 F C 1.618 177.488 175.800 0.116 0.000 1.177 263 F CA -0.385 57.684 58.000 0.115 0.000 1.036 263 F CB 0.595 39.655 39.000 0.101 0.000 1.455 263 F HN 0.551 nan 8.300 nan 0.000 0.520 264 S N -0.894 114.999 115.700 0.323 0.000 2.469 264 S HA 0.014 4.475 4.470 -0.014 0.000 0.238 264 S C 0.235 174.938 174.600 0.173 0.000 0.998 264 S CA 0.738 59.057 58.200 0.199 0.000 0.957 264 S CB -0.265 63.032 63.200 0.161 0.000 0.764 264 S HN 0.493 nan 8.310 nan 0.000 0.514 265 Q N 0.669 120.592 119.800 0.206 0.000 2.451 265 Q HA 0.527 4.859 4.340 -0.014 0.000 0.281 265 Q C -3.165 172.965 176.000 0.217 0.000 1.099 265 Q CA -2.572 53.325 55.803 0.157 0.000 0.806 265 Q CB 1.264 30.066 28.738 0.107 0.000 1.419 265 Q HN 0.022 nan 8.270 nan 0.000 0.427 266 P HA -0.027 nan 4.420 nan 0.000 0.261 266 P C -0.461 177.064 177.300 0.375 0.000 1.173 266 P CA 0.345 63.622 63.100 0.295 0.000 0.760 266 P CB 0.425 32.214 31.700 0.148 0.000 0.783 267 R N 2.808 123.577 120.500 0.447 0.000 2.294 267 R HA 0.280 4.612 4.340 -0.014 0.000 0.319 267 R C -0.627 175.897 176.300 0.374 0.000 0.984 267 R CA -0.398 55.910 56.100 0.347 0.000 0.861 267 R CB 0.221 30.705 30.300 0.307 0.000 1.104 267 R HN 0.530 nan 8.270 nan 0.000 0.451 268 H N 5.578 124.773 119.070 0.208 0.000 2.519 268 H HA 0.251 4.801 4.556 -0.011 0.000 0.316 268 H C 0.364 175.669 175.328 -0.038 0.000 1.065 268 H CA -0.366 55.698 56.048 0.027 0.000 1.264 268 H CB 0.999 30.869 29.762 0.179 0.000 1.413 268 H HN 0.674 nan 8.280 nan 0.000 0.465 269 I N 2.913 123.296 120.570 -0.313 0.000 2.628 269 I HA -0.118 4.043 4.170 -0.014 0.000 0.255 269 I C 1.098 177.010 176.117 -0.342 0.000 1.119 269 I CA 0.389 61.504 61.300 -0.309 0.000 1.448 269 I CB 0.179 37.954 38.000 -0.375 0.000 1.133 269 I HN 0.471 nan 8.210 nan 0.000 0.438 270 S N 1.726 117.159 115.700 -0.446 0.000 3.869 270 S HA 0.180 4.642 4.470 -0.014 0.000 0.241 270 S C 0.877 175.278 174.600 -0.331 0.000 1.363 270 S CA -0.535 57.512 58.200 -0.254 0.000 0.894 270 S CB 0.052 63.195 63.200 -0.096 0.000 1.519 270 S HN 0.262 nan 8.310 nan 0.000 0.470 271 V N -0.969 118.797 119.914 -0.246 0.000 3.506 271 V HA 0.614 4.726 4.120 -0.014 0.000 0.263 271 V C 0.772 176.902 176.094 0.060 0.000 1.203 271 V CA 0.498 62.742 62.300 -0.093 0.000 1.133 271 V CB -0.615 31.186 31.823 -0.037 0.000 0.802 271 V HN 0.909 nan 8.190 nan 0.000 0.459 272 A N 1.091 123.950 122.820 0.064 0.000 2.984 272 A HA 0.768 5.080 4.320 -0.014 0.000 0.320 272 A C -0.427 177.211 177.584 0.091 0.000 1.142 272 A CA -0.473 51.645 52.037 0.135 0.000 0.772 272 A CB 0.323 19.445 19.000 0.203 0.000 1.195 272 A HN 0.385 nan 8.150 nan 0.000 0.459 273 M N 1.806 121.369 119.600 -0.062 0.000 2.216 273 M HA 0.183 4.655 4.480 -0.014 0.000 0.356 273 M C 1.162 177.075 176.300 -0.645 0.000 1.205 273 M CA -0.570 54.557 55.300 -0.289 0.000 1.122 273 M CB 1.007 33.366 32.600 -0.401 0.000 1.571 273 M HN 0.747 nan 8.290 nan 0.000 0.464 274 D N 3.235 123.114 120.400 -0.868 0.000 2.149 274 D HA -0.244 4.388 4.640 -0.014 0.000 0.198 274 D C 1.313 177.230 176.300 -0.637 0.000 0.990 274 D CA 1.725 54.977 54.000 -1.246 0.000 0.839 274 D CB -0.372 39.972 40.800 -0.761 0.000 0.948 274 D HN 0.746 nan 8.370 nan 0.000 0.460 275 K N -0.110 119.983 120.400 -0.512 0.000 2.442 275 K HA -0.071 4.241 4.320 -0.014 0.000 0.198 275 K C 1.031 177.493 176.600 -0.231 0.000 1.042 275 K CA 0.707 56.748 56.287 -0.411 0.000 0.958 275 K CB -0.527 31.620 32.500 -0.589 0.000 0.766 275 K HN 0.261 nan 8.250 nan 0.000 0.474 276 F N 0.866 120.660 119.950 -0.260 0.000 2.735 276 F HA 0.311 4.829 4.527 -0.014 0.000 0.304 276 F C 0.759 176.454 175.800 -0.174 0.000 1.119 276 F CA -0.454 57.422 58.000 -0.207 0.000 1.280 276 F CB 1.252 40.114 39.000 -0.230 0.000 0.994 276 F HN 0.243 nan 8.300 nan 0.000 0.520 277 G N 0.305 109.069 108.800 -0.059 0.000 2.198 277 G HA2 -0.367 3.585 3.960 -0.014 0.000 0.260 277 G HA3 -0.367 3.585 3.960 -0.014 0.000 0.260 277 G C 0.295 175.270 174.900 0.125 0.000 1.025 277 G CA 0.091 45.195 45.100 0.007 0.000 0.769 277 G HN 0.526 nan 8.290 nan 0.000 0.507 278 F N -1.594 118.378 119.950 0.036 0.000 3.084 278 F HA -0.198 4.325 4.527 -0.007 0.000 0.286 278 F C 1.006 176.823 175.800 0.029 0.000 0.855 278 F CA 1.310 59.322 58.000 0.020 0.000 1.091 278 F CB -1.724 37.277 39.000 0.001 0.000 1.177 278 F HN 0.625 nan 8.300 nan 0.000 0.542 279 S N 0.066 115.852 115.700 0.143 0.000 2.536 279 S HA 0.674 5.136 4.470 -0.014 0.000 0.287 279 S C -0.691 173.944 174.600 0.057 0.000 1.101 279 S CA -0.852 57.405 58.200 0.096 0.000 0.950 279 S CB 1.280 64.518 63.200 0.064 0.000 1.056 279 S HN 0.196 nan 8.310 nan 0.000 0.481 280 L N 6.182 127.429 121.223 0.040 0.000 2.462 280 L HA 0.342 4.674 4.340 -0.014 0.000 0.272 280 L C -1.619 175.160 176.870 -0.151 0.000 1.166 280 L CA -1.091 53.745 54.840 -0.006 0.000 0.880 280 L CB 0.369 42.459 42.059 0.051 0.000 1.142 280 L HN 0.519 nan 8.230 nan 0.000 0.473 281 P HA -0.140 nan 4.420 nan 0.000 0.216 281 P C -1.445 175.771 177.300 -0.140 0.000 1.154 281 P CA 1.597 64.400 63.100 -0.495 0.000 0.865 281 P CB 0.021 31.096 31.700 -1.041 0.000 0.789 282 Y N -8.120 112.098 120.300 -0.136 0.000 2.662 282 Y HA 0.374 4.917 4.550 -0.012 0.000 0.334 282 Y C 0.715 176.595 175.900 -0.033 0.000 1.185 282 Y CA -1.098 56.951 58.100 -0.084 0.000 1.074 282 Y CB 0.043 38.438 38.460 -0.109 0.000 1.330 282 Y HN -0.409 nan 8.280 nan 0.000 0.458 283 V N 1.188 121.161 119.914 0.098 0.000 2.688 283 V HA -0.232 3.880 4.120 -0.014 0.000 0.256 283 V C 1.070 177.140 176.094 -0.039 0.000 1.084 283 V CA 2.478 64.803 62.300 0.041 0.000 1.103 283 V CB -0.373 31.486 31.823 0.060 0.000 0.688 283 V HN 0.930 nan 8.190 nan 0.000 0.480 284 Q N -1.397 118.348 119.800 -0.092 0.000 2.360 284 Q HA 0.133 4.464 4.340 -0.014 0.000 0.202 284 Q C 0.200 175.884 176.000 -0.527 0.000 0.915 284 Q CA -0.156 55.246 55.803 -0.669 0.000 0.943 284 Q CB -0.025 28.096 28.738 -1.028 0.000 1.064 284 Q HN 0.751 nan 8.270 nan 0.000 0.511 285 Y N 0.046 119.959 120.300 -0.645 0.000 2.544 285 Y HA 0.046 4.587 4.550 -0.015 0.000 0.330 285 Y C -0.037 175.580 175.900 -0.472 0.000 1.136 285 Y CA -0.140 57.509 58.100 -0.751 0.000 1.417 285 Y CB 0.248 38.078 38.460 -1.049 0.000 1.229 285 Y HN 0.122 nan 8.280 nan 0.000 0.532 286 F N 4.877 124.171 119.950 -1.093 0.000 2.815 286 F HA 0.467 4.986 4.527 -0.014 0.000 0.323 286 F C 0.596 175.957 175.800 -0.732 0.000 1.151 286 F CA -0.501 56.941 58.000 -0.929 0.000 1.191 286 F CB -0.075 38.707 39.000 -0.363 0.000 1.069 286 F HN 0.584 nan 8.300 nan 0.000 0.514 287 G N -0.358 107.734 108.800 -1.180 0.000 2.547 287 G HA2 0.465 4.416 3.960 -0.014 0.000 0.291 287 G HA3 0.465 4.416 3.960 -0.014 0.000 0.291 287 G C 0.733 175.587 174.900 -0.077 0.000 1.211 287 G CA 0.204 44.956 45.100 -0.580 0.000 0.950 287 G HN 0.848 nan 8.290 nan 0.000 0.504 288 G N -1.670 107.140 108.800 0.016 0.000 4.794 288 G HA2 -0.134 3.817 3.960 -0.014 0.000 0.275 288 G HA3 -0.134 3.817 3.960 -0.014 0.000 0.275 288 G C -0.114 174.814 174.900 0.046 0.000 1.648 288 G CA 0.466 45.619 45.100 0.088 0.000 1.154 288 G HN 1.711 nan 8.290 nan 0.000 0.680 289 V N 1.797 121.704 119.914 -0.011 0.000 2.623 289 V HA 0.751 4.863 4.120 -0.014 0.000 0.304 289 V C 0.104 176.115 176.094 -0.139 0.000 1.054 289 V CA 0.236 62.510 62.300 -0.042 0.000 0.882 289 V CB 1.530 33.310 31.823 -0.072 0.000 1.002 289 V HN 1.663 nan 8.190 nan 0.000 0.424 290 S N 2.865 118.514 115.700 -0.085 0.000 2.661 290 S HA 1.002 5.463 4.470 -0.014 0.000 0.285 290 S C -0.691 173.983 174.600 0.123 0.000 1.138 290 S CA -0.434 57.695 58.200 -0.118 0.000 0.855 290 S CB 2.457 65.346 63.200 -0.518 0.000 1.136 290 S HN 1.648 nan 8.310 nan 0.000 0.484 291 A N 0.887 123.845 122.820 0.231 0.000 2.427 291 A HA 0.783 5.095 4.320 -0.014 0.000 0.298 291 A C -1.366 176.488 177.584 0.450 0.000 1.036 291 A CA -0.705 51.501 52.037 0.280 0.000 0.701 291 A CB 0.991 20.085 19.000 0.156 0.000 1.250 291 A HN 0.837 nan 8.150 nan 0.000 0.412 292 L N 2.269 123.810 121.223 0.530 0.000 2.408 292 L HA 0.502 4.834 4.340 -0.014 0.000 0.268 292 L C 0.782 177.951 176.870 0.498 0.000 0.986 292 L CA -0.778 54.397 54.840 0.558 0.000 0.820 292 L CB 2.381 44.876 42.059 0.728 0.000 1.303 292 L HN 0.948 nan 8.230 nan 0.000 0.411 293 S N 1.377 117.314 115.700 0.395 0.000 2.596 293 S HA 0.083 4.544 4.470 -0.014 0.000 0.260 293 S C 0.955 175.851 174.600 0.493 0.000 1.336 293 S CA -0.326 58.096 58.200 0.371 0.000 0.993 293 S CB 1.306 64.662 63.200 0.259 0.000 0.923 293 S HN 0.778 nan 8.310 nan 0.000 0.567 294 K N 0.089 120.806 120.400 0.529 0.000 2.063 294 K HA -0.196 4.116 4.320 -0.014 0.000 0.208 294 K C 2.346 179.182 176.600 0.394 0.000 1.048 294 K CA 1.452 58.097 56.287 0.597 0.000 0.928 294 K CB -0.310 32.502 32.500 0.521 0.000 0.713 294 K HN 0.737 nan 8.250 nan 0.000 0.442 295 Q N 1.011 120.978 119.800 0.279 0.000 2.084 295 Q HA -0.239 4.092 4.340 -0.014 0.000 0.202 295 Q C 1.852 177.952 176.000 0.166 0.000 0.978 295 Q CA 1.846 57.763 55.803 0.189 0.000 0.844 295 Q CB -0.044 28.779 28.738 0.142 0.000 0.898 295 Q HN 0.511 nan 8.270 nan 0.000 0.426 296 Q N -0.816 119.107 119.800 0.205 0.000 2.079 296 Q HA -0.122 4.210 4.340 -0.014 0.000 0.200 296 Q C 1.904 177.993 176.000 0.150 0.000 0.974 296 Q CA 1.529 57.434 55.803 0.171 0.000 0.840 296 Q CB -0.193 28.680 28.738 0.225 0.000 0.898 296 Q HN 0.361 nan 8.270 nan 0.000 0.430 297 F N 0.851 120.816 119.950 0.024 0.000 2.146 297 F HA -0.142 4.376 4.527 -0.014 0.000 0.298 297 F C 1.693 177.316 175.800 -0.295 0.000 1.096 297 F CA 1.096 58.975 58.000 -0.201 0.000 1.275 297 F CB 0.034 38.795 39.000 -0.398 0.000 1.008 297 F HN -0.040 nan 8.300 nan 0.000 0.480 298 L N -0.790 120.445 121.223 0.019 0.000 2.083 298 L HA -0.213 4.119 4.340 -0.014 0.000 0.209 298 L C 2.466 179.272 176.870 -0.107 0.000 1.083 298 L CA 1.767 56.576 54.840 -0.052 0.000 0.752 298 L CB -1.037 41.086 42.059 0.106 0.000 0.899 298 L HN 0.170 nan 8.230 nan 0.000 0.433 299 T N 0.167 114.686 114.554 -0.059 0.000 3.035 299 T HA -0.038 4.304 4.350 -0.014 0.000 0.268 299 T C 1.473 176.116 174.700 -0.095 0.000 1.109 299 T CA 0.705 62.772 62.100 -0.056 0.000 1.119 299 T CB -0.164 68.692 68.868 -0.021 0.000 0.900 299 T HN 0.462 nan 8.240 nan 0.000 0.503 300 I N -1.442 119.027 120.570 -0.169 0.000 3.875 300 I HA 0.382 4.544 4.170 -0.014 0.000 0.329 300 I C 0.554 176.512 176.117 -0.265 0.000 1.295 300 I CA -0.168 61.025 61.300 -0.180 0.000 1.129 300 I CB -0.462 37.434 38.000 -0.175 0.000 1.008 300 I HN 0.043 nan 8.210 nan 0.000 0.413 301 N N 2.348 120.858 118.700 -0.317 0.000 2.740 301 N HA -0.151 4.581 4.740 -0.014 0.000 0.248 301 N C 0.587 175.756 175.510 -0.569 0.000 1.062 301 N CA 0.980 53.829 53.050 -0.336 0.000 0.704 301 N CB -1.241 37.133 38.487 -0.189 0.000 0.968 301 N HN 1.012 nan 8.380 nan 0.000 0.547 302 G N -1.382 106.742 108.800 -1.127 0.000 2.575 302 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.267 302 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.267 302 G C -0.216 174.176 174.900 -0.847 0.000 1.264 302 G CA 0.240 44.219 45.100 -1.870 0.000 0.935 302 G HN 0.435 nan 8.290 nan 0.000 0.568 303 F N 2.451 122.060 119.950 -0.567 0.000 2.483 303 F HA 0.617 5.135 4.527 -0.015 0.000 0.329 303 F C -1.336 174.327 175.800 -0.227 0.000 1.064 303 F CA -2.439 55.354 58.000 -0.345 0.000 0.986 303 F CB 1.057 39.877 39.000 -0.300 0.000 1.218 303 F HN 0.330 nan 8.300 nan 0.000 0.484 304 P HA 0.078 nan 4.420 nan 0.000 0.271 304 P C -0.304 177.020 177.300 0.039 0.000 1.218 304 P CA -0.005 63.129 63.100 0.057 0.000 0.780 304 P CB 1.044 32.853 31.700 0.183 0.000 0.901 305 N N 1.101 119.814 118.700 0.023 0.000 2.236 305 N HA -0.007 4.725 4.740 -0.014 0.000 0.196 305 N C 0.799 176.211 175.510 -0.163 0.000 1.114 305 N CA 0.346 53.354 53.050 -0.070 0.000 0.859 305 N CB -0.116 38.367 38.487 -0.008 0.000 0.982 305 N HN 0.628 nan 8.380 nan 0.000 0.493 306 N N -1.073 117.623 118.700 -0.006 0.000 2.273 306 N HA 0.021 4.753 4.740 -0.014 0.000 0.231 306 N C -0.814 174.683 175.510 -0.021 0.000 1.134 306 N CA -0.396 52.668 53.050 0.023 0.000 0.856 306 N CB -0.036 38.602 38.487 0.253 0.000 1.068 306 N HN -0.045 nan 8.380 nan 0.000 0.510 307 Y N 1.015 121.170 120.300 -0.242 0.000 2.691 307 Y HA 0.222 4.764 4.550 -0.013 0.000 0.338 307 Y C -0.612 174.960 175.900 -0.547 0.000 1.148 307 Y CA -0.864 57.159 58.100 -0.128 0.000 1.430 307 Y CB -0.144 38.264 38.460 -0.087 0.000 1.303 307 Y HN 0.213 nan 8.280 nan 0.000 0.499 308 W N 2.683 123.570 121.300 -0.687 0.000 1.738 308 W HA 0.430 5.083 4.660 -0.013 0.000 0.399 308 W C 1.132 177.136 176.519 -0.858 0.000 0.744 308 W CA -0.316 56.590 57.345 -0.731 0.000 1.695 308 W CB 0.361 29.363 29.460 -0.762 0.000 1.820 308 W HN 0.811 nan 8.180 nan 0.000 0.262 309 G N 0.161 108.810 108.800 -0.251 0.000 2.168 309 G HA2 -0.372 3.580 3.960 -0.014 0.000 0.257 309 G HA3 -0.372 3.580 3.960 -0.014 0.000 0.257 309 G C 0.887 175.790 174.900 0.005 0.000 0.997 309 G CA 0.351 45.399 45.100 -0.086 0.000 0.708 309 G HN 0.675 nan 8.290 nan 0.000 0.520 310 W N 0.174 121.541 121.300 0.111 0.000 2.425 310 W HA 0.362 5.013 4.660 -0.014 0.000 0.277 310 W C 1.699 178.194 176.519 -0.041 0.000 1.231 310 W CA 0.624 57.993 57.345 0.040 0.000 1.248 310 W CB 0.107 29.538 29.460 -0.048 0.000 1.117 310 W HN 1.229 nan 8.180 nan 0.000 0.568 311 G N -0.555 108.325 108.800 0.134 0.000 2.785 311 G HA2 0.244 4.195 3.960 -0.014 0.000 0.686 311 G HA3 0.244 4.195 3.960 -0.014 0.000 0.686 311 G C 0.339 174.818 174.900 -0.702 0.000 1.155 311 G CA -0.588 44.324 45.100 -0.315 0.000 0.760 311 G HN 1.025 nan 8.290 nan 0.000 0.624 312 G N 0.615 108.906 108.800 -0.848 0.000 2.157 312 G HA2 -0.094 3.857 3.960 -0.014 0.000 0.239 312 G HA3 -0.094 3.857 3.960 -0.014 0.000 0.239 312 G C 1.207 175.849 174.900 -0.430 0.000 0.982 312 G CA 1.310 46.078 45.100 -0.555 0.000 0.650 312 G HN 2.162 nan 8.290 nan 0.000 0.527 313 E N 1.572 121.371 120.200 -0.667 0.000 2.153 313 E HA -0.165 4.176 4.350 -0.014 0.000 0.194 313 E C 1.504 177.765 176.600 -0.565 0.000 0.988 313 E CA 1.960 57.710 56.400 -1.084 0.000 0.811 313 E CB -0.601 28.618 29.700 -0.803 0.000 0.746 313 E HN 0.565 nan 8.360 nan 0.000 0.466 314 D N 1.478 121.676 120.400 -0.336 0.000 2.183 314 D HA -0.127 4.505 4.640 -0.014 0.000 0.203 314 D C 1.384 177.640 176.300 -0.075 0.000 0.969 314 D CA 1.151 55.020 54.000 -0.219 0.000 0.842 314 D CB -0.168 40.495 40.800 -0.228 0.000 0.957 314 D HN 0.159 nan 8.370 nan 0.000 0.484 315 D N 0.511 120.902 120.400 -0.016 0.000 2.183 315 D HA -0.152 4.480 4.640 -0.014 0.000 0.203 315 D C 1.630 177.984 176.300 0.091 0.000 0.969 315 D CA 0.809 54.878 54.000 0.114 0.000 0.842 315 D CB -0.237 40.683 40.800 0.200 0.000 0.957 315 D HN 0.272 nan 8.370 nan 0.000 0.484 316 D N 0.872 121.239 120.400 -0.054 0.000 2.117 316 D HA -0.112 4.520 4.640 -0.014 0.000 0.198 316 D C 2.285 178.541 176.300 -0.073 0.000 0.982 316 D CA 0.484 54.453 54.000 -0.051 0.000 0.828 316 D CB 0.090 40.799 40.800 -0.152 0.000 0.967 316 D HN 0.183 nan 8.370 nan 0.000 0.464 317 I N 0.206 120.689 120.570 -0.145 0.000 2.226 317 I HA -0.237 3.925 4.170 -0.014 0.000 0.245 317 I C 2.412 178.450 176.117 -0.133 0.000 1.100 317 I CA 0.710 61.917 61.300 -0.154 0.000 1.374 317 I CB -0.396 37.425 38.000 -0.298 0.000 1.057 317 I HN 0.004 nan 8.210 nan 0.000 0.413 318 F N 2.316 122.129 119.950 -0.229 0.000 2.095 318 F HA -0.273 4.245 4.527 -0.015 0.000 0.298 318 F C 2.338 178.044 175.800 -0.156 0.000 1.104 318 F CA 1.786 59.615 58.000 -0.286 0.000 1.232 318 F CB -0.393 38.498 39.000 -0.182 0.000 0.987 318 F HN 0.087 nan 8.300 nan 0.000 0.475 319 N N 0.755 119.473 118.700 0.030 0.000 2.104 319 N HA -0.164 4.567 4.740 -0.014 0.000 0.190 319 N C 1.908 177.363 175.510 -0.091 0.000 1.024 319 N CA 1.516 54.554 53.050 -0.020 0.000 0.853 319 N CB -0.495 38.037 38.487 0.075 0.000 1.008 319 N HN 0.403 nan 8.380 nan 0.000 0.424 320 R N 0.631 121.076 120.500 -0.092 0.000 2.073 320 R HA -0.004 4.328 4.340 -0.014 0.000 0.234 320 R C 2.343 178.582 176.300 -0.101 0.000 1.134 320 R CA 0.891 56.957 56.100 -0.057 0.000 0.952 320 R CB -0.522 29.732 30.300 -0.077 0.000 0.850 320 R HN 0.212 nan 8.270 nan 0.000 0.433 321 L N 0.210 121.293 121.223 -0.234 0.000 2.042 321 L HA -0.187 4.145 4.340 -0.014 0.000 0.210 321 L C 2.426 179.114 176.870 -0.303 0.000 1.076 321 L CA 1.067 55.738 54.840 -0.282 0.000 0.749 321 L CB -0.544 41.262 42.059 -0.422 0.000 0.893 321 L HN 0.038 nan 8.230 nan 0.000 0.432 322 V N -0.724 118.942 119.914 -0.413 0.000 2.427 322 V HA -0.278 3.833 4.120 -0.014 0.000 0.248 322 V C 2.244 178.230 176.094 -0.178 0.000 1.051 322 V CA 1.614 63.713 62.300 -0.336 0.000 1.048 322 V CB -0.575 31.000 31.823 -0.414 0.000 0.666 322 V HN 0.315 nan 8.190 nan 0.000 0.456 323 F N 1.193 121.032 119.950 -0.185 0.000 2.216 323 F HA -0.096 4.423 4.527 -0.014 0.000 0.300 323 F C 2.245 177.982 175.800 -0.104 0.000 1.085 323 F CA 1.342 59.271 58.000 -0.119 0.000 1.326 323 F CB -0.073 38.865 39.000 -0.103 0.000 1.027 323 F HN -0.004 nan 8.300 nan 0.000 0.497 324 R N 0.294 120.628 120.500 -0.277 0.000 2.320 324 R HA 0.232 4.564 4.340 -0.014 0.000 0.211 324 R C 1.509 177.667 176.300 -0.236 0.000 0.931 324 R CA 0.651 56.590 56.100 -0.268 0.000 1.071 324 R CB -0.908 29.315 30.300 -0.128 0.000 1.025 324 R HN 0.412 nan 8.270 nan 0.000 0.495 325 G N 0.826 109.477 108.800 -0.248 0.000 2.141 325 G HA2 -0.273 3.679 3.960 -0.014 0.000 0.242 325 G HA3 -0.273 3.679 3.960 -0.014 0.000 0.242 325 G C 0.220 175.040 174.900 -0.133 0.000 0.982 325 G CA 0.164 45.155 45.100 -0.182 0.000 0.662 325 G HN 0.213 nan 8.290 nan 0.000 0.527 326 M N 0.941 120.452 119.600 -0.148 0.000 2.359 326 M HA 0.585 5.057 4.480 -0.014 0.000 0.322 326 M C 0.902 177.112 176.300 -0.150 0.000 1.166 326 M CA -0.029 55.200 55.300 -0.119 0.000 1.067 326 M CB 1.658 34.192 32.600 -0.110 0.000 1.523 326 M HN 0.445 nan 8.290 nan 0.000 0.467 327 S N 0.874 116.521 115.700 -0.089 0.000 2.806 327 S HA 0.742 5.204 4.470 -0.014 0.000 0.315 327 S C -0.646 173.934 174.600 -0.034 0.000 1.127 327 S CA -1.008 57.150 58.200 -0.070 0.000 0.918 327 S CB 1.336 64.531 63.200 -0.008 0.000 1.240 327 S HN 0.505 nan 8.310 nan 0.000 0.552 328 I N 1.846 122.440 120.570 0.039 0.000 2.354 328 I HA 0.467 4.628 4.170 -0.014 0.000 0.292 328 I C 0.298 176.490 176.117 0.124 0.000 0.989 328 I CA -0.323 61.043 61.300 0.110 0.000 1.188 328 I CB 1.288 39.408 38.000 0.199 0.000 1.342 328 I HN 0.774 nan 8.210 nan 0.000 0.457 329 S N 7.538 123.316 115.700 0.129 0.000 2.554 329 S HA 0.664 5.126 4.470 -0.014 0.000 0.278 329 S C -0.269 174.346 174.600 0.025 0.000 1.242 329 S CA -0.495 57.729 58.200 0.041 0.000 1.051 329 S CB 0.912 64.107 63.200 -0.009 0.000 0.986 329 S HN 0.611 nan 8.310 nan 0.000 0.502 330 R N 2.838 123.313 120.500 -0.041 0.000 2.698 330 R HA 0.511 4.842 4.340 -0.014 0.000 0.275 330 R C -2.609 173.619 176.300 -0.119 0.000 1.001 330 R CA -1.834 54.242 56.100 -0.041 0.000 0.896 330 R CB 1.762 32.096 30.300 0.058 0.000 1.218 330 R HN 0.530 nan 8.270 nan 0.000 0.462 331 P HA 0.023 nan 4.420 nan 0.000 0.274 331 P C -0.931 176.345 177.300 -0.041 0.000 1.256 331 P CA -0.469 62.572 63.100 -0.098 0.000 0.795 331 P CB 0.550 32.215 31.700 -0.058 0.000 1.038 332 N N -0.629 118.057 118.700 -0.023 0.000 2.458 332 N HA 0.101 4.833 4.740 -0.014 0.000 0.258 332 N C 1.544 177.051 175.510 -0.005 0.000 1.219 332 N CA 0.097 53.140 53.050 -0.011 0.000 0.902 332 N CB 0.393 38.873 38.487 -0.012 0.000 1.076 332 N HN 0.372 nan 8.380 nan 0.000 0.455 333 A N 3.090 125.913 122.820 0.004 0.000 1.978 333 A HA -0.142 4.170 4.320 -0.014 0.000 0.220 333 A C 1.991 179.577 177.584 0.004 0.000 1.170 333 A CA 1.371 53.418 52.037 0.016 0.000 0.636 333 A CB -0.573 18.445 19.000 0.030 0.000 0.810 333 A HN 0.594 nan 8.150 nan 0.000 0.448 334 V N 0.047 119.949 119.914 -0.020 0.000 2.407 334 V HA -0.227 3.884 4.120 -0.014 0.000 0.248 334 V C 2.445 178.513 176.094 -0.043 0.000 1.055 334 V CA 2.041 64.313 62.300 -0.047 0.000 1.049 334 V CB -0.690 31.096 31.823 -0.062 0.000 0.662 334 V HN 0.675 nan 8.190 nan 0.000 0.455 335 V N -1.939 117.961 119.914 -0.024 0.000 3.647 335 V HA 0.407 4.519 4.120 -0.014 0.000 0.279 335 V C 1.817 177.929 176.094 0.029 0.000 1.314 335 V CA 1.082 63.381 62.300 -0.001 0.000 1.125 335 V CB -0.199 31.637 31.823 0.021 0.000 0.907 335 V HN 0.352 nan 8.190 nan 0.000 0.434 336 G N 1.682 110.496 108.800 0.022 0.000 3.088 336 G HA2 0.130 4.082 3.960 -0.014 0.000 0.212 336 G HA3 0.130 4.082 3.960 -0.014 0.000 0.212 336 G C 0.691 175.622 174.900 0.052 0.000 1.173 336 G CA 0.608 45.723 45.100 0.024 0.000 0.779 336 G HN 0.661 nan 8.290 nan 0.000 0.540 337 T N -0.031 114.572 114.554 0.083 0.000 2.919 337 T HA 0.469 4.811 4.350 -0.014 0.000 0.302 337 T C 0.247 175.029 174.700 0.136 0.000 1.031 337 T CA 0.026 62.232 62.100 0.176 0.000 1.127 337 T CB 1.491 70.466 68.868 0.179 0.000 0.952 337 T HN 0.233 nan 8.240 nan 0.000 0.540 338 T N 0.522 115.155 114.554 0.133 0.000 2.906 338 T HA 0.625 4.966 4.350 -0.014 0.000 0.295 338 T C -0.598 174.125 174.700 0.038 0.000 1.061 338 T CA -1.272 60.868 62.100 0.067 0.000 1.000 338 T CB 1.710 70.603 68.868 0.041 0.000 1.103 338 T HN 0.674 nan 8.240 nan 0.000 0.486 339 R N 0.930 121.459 120.500 0.049 0.000 2.532 339 R HA 0.380 4.711 4.340 -0.014 0.000 0.295 339 R C -0.545 175.833 176.300 0.130 0.000 0.968 339 R CA -0.806 55.340 56.100 0.076 0.000 0.916 339 R CB 1.261 31.610 30.300 0.082 0.000 1.124 339 R HN 0.773 nan 8.270 nan 0.000 0.463 340 H N 3.819 122.869 119.070 -0.034 0.000 2.457 340 H HA 0.295 4.842 4.556 -0.015 0.000 0.335 340 H C -0.513 174.690 175.328 -0.208 0.000 1.115 340 H CA -0.685 55.284 56.048 -0.132 0.000 1.219 340 H CB 1.020 30.663 29.762 -0.198 0.000 1.471 340 H HN 0.464 nan 8.280 nan 0.000 0.491 341 I N 5.933 125.905 120.570 -0.997 0.000 2.322 341 I HA 0.152 4.314 4.170 -0.014 0.000 0.292 341 I C 0.888 176.421 176.117 -0.973 0.000 1.060 341 I CA -0.345 60.218 61.300 -1.227 0.000 1.309 341 I CB 0.577 37.619 38.000 -1.596 0.000 1.415 341 I HN 0.474 nan 8.210 nan 0.000 0.492 353 P HA 0.048 nan 4.420 nan 0.000 0.268 353 P C -0.966 176.271 177.300 -0.104 0.000 1.208 353 P CA 0.111 63.081 63.100 -0.217 0.000 0.777 353 P CB 1.062 32.662 31.700 -0.167 0.000 0.875 354 Q N 0.188 119.904 119.800 -0.140 0.000 2.399 354 Q HA 0.380 4.712 4.340 -0.014 0.000 0.276 354 Q C -0.150 175.543 176.000 -0.512 0.000 1.098 354 Q CA -0.999 54.617 55.803 -0.312 0.000 0.827 354 Q CB 2.419 30.928 28.738 -0.380 0.000 1.386 354 Q HN 0.374 nan 8.270 nan 0.000 0.443 355 R N 1.902 121.869 120.500 -0.888 0.000 2.309 355 R HA 0.140 4.472 4.340 -0.014 0.000 0.331 355 R C -1.027 175.082 176.300 -0.318 0.000 1.116 355 R CA -0.120 55.527 56.100 -0.755 0.000 0.970 355 R CB -0.179 29.510 30.300 -1.019 0.000 1.024 355 R HN 0.358 nan 8.270 nan 0.000 0.472 356 F N 2.370 122.271 119.950 -0.081 0.000 2.572 356 F HA -0.008 4.510 4.527 -0.015 0.000 0.370 356 F C 1.010 176.805 175.800 -0.009 0.000 1.103 356 F CA 0.076 58.071 58.000 -0.008 0.000 1.286 356 F CB 0.361 39.410 39.000 0.080 0.000 1.105 356 F HN 0.504 nan 8.300 nan 0.000 0.583 357 D N 2.128 122.622 120.400 0.157 0.000 2.175 357 D HA 0.468 5.100 4.640 -0.014 0.000 0.248 357 D C 0.155 176.540 176.300 0.141 0.000 1.047 357 D CA -0.578 53.485 54.000 0.105 0.000 0.883 357 D CB 0.750 41.574 40.800 0.041 0.000 1.180 357 D HN 0.611 nan 8.370 nan 0.000 0.438 358 R N 3.320 123.905 120.500 0.141 0.000 2.424 358 R HA 0.135 4.467 4.340 -0.014 0.000 0.300 358 R C 1.231 177.618 176.300 0.145 0.000 0.730 358 R CA -0.189 56.014 56.100 0.171 0.000 0.969 358 R CB -0.887 29.572 30.300 0.265 0.000 1.669 358 R HN 0.418 nan 8.270 nan 0.000 0.500 359 I N 2.082 122.713 120.570 0.102 0.000 2.091 359 I HA -0.378 3.783 4.170 -0.014 0.000 0.240 359 I C 2.621 178.756 176.117 0.029 0.000 1.046 359 I CA 2.420 63.761 61.300 0.069 0.000 1.306 359 I CB -0.437 37.602 38.000 0.066 0.000 1.018 359 I HN 0.281 nan 8.210 nan 0.000 0.404 360 A N -0.497 122.344 122.820 0.035 0.000 1.933 360 A HA -0.283 4.029 4.320 -0.014 0.000 0.218 360 A C 2.308 179.910 177.584 0.029 0.000 1.175 360 A CA 1.874 53.916 52.037 0.009 0.000 0.628 360 A CB -1.170 17.840 19.000 0.016 0.000 0.814 360 A HN 0.606 nan 8.150 nan 0.000 0.444 361 H N -0.545 118.504 119.070 -0.034 0.000 2.321 361 H HA -0.114 4.434 4.556 -0.014 0.000 0.300 361 H C 2.094 177.399 175.328 -0.039 0.000 1.087 361 H CA 1.807 57.836 56.048 -0.032 0.000 1.319 361 H CB 0.075 29.832 29.762 -0.008 0.000 1.379 361 H HN 0.444 nan 8.280 nan 0.000 0.501 362 T N 0.947 115.432 114.554 -0.115 0.000 2.720 362 T HA -0.161 4.180 4.350 -0.014 0.000 0.268 362 T C 1.980 176.531 174.700 -0.250 0.000 1.037 362 T CA 1.526 63.505 62.100 -0.201 0.000 1.144 362 T CB -0.170 68.650 68.868 -0.080 0.000 0.864 362 T HN 0.335 nan 8.240 nan 0.000 0.444 363 K N 0.863 121.105 120.400 -0.262 0.000 2.097 363 K HA -0.154 4.158 4.320 -0.014 0.000 0.206 363 K C 2.362 178.758 176.600 -0.340 0.000 1.049 363 K CA 1.472 57.487 56.287 -0.452 0.000 0.933 363 K CB -0.078 32.133 32.500 -0.482 0.000 0.717 363 K HN 0.464 nan 8.250 nan 0.000 0.442 364 E N -0.269 119.801 120.200 -0.216 0.000 2.072 364 E HA -0.147 4.195 4.350 -0.014 0.000 0.191 364 E C 1.458 177.968 176.600 -0.150 0.000 0.985 364 E CA 1.800 58.115 56.400 -0.143 0.000 0.801 364 E CB 0.108 29.779 29.700 -0.050 0.000 0.750 364 E HN 0.463 nan 8.360 nan 0.000 0.452 365 T N -1.856 112.566 114.554 -0.220 0.000 2.990 365 T HA 0.042 4.384 4.350 -0.014 0.000 0.250 365 T C 2.013 176.612 174.700 -0.168 0.000 1.041 365 T CA 0.395 62.375 62.100 -0.200 0.000 1.010 365 T CB -0.215 68.465 68.868 -0.313 0.000 1.003 365 T HN 0.283 nan 8.240 nan 0.000 0.499 366 M N 0.991 120.481 119.600 -0.184 0.000 2.144 366 M HA 0.071 4.543 4.480 -0.014 0.000 0.260 366 M C 1.795 178.033 176.300 -0.105 0.000 1.067 366 M CA 1.744 56.962 55.300 -0.137 0.000 1.095 366 M CB -0.976 31.548 32.600 -0.126 0.000 1.365 366 M HN 0.145 nan 8.290 nan 0.000 0.406 367 L N 0.764 121.933 121.223 -0.090 0.000 2.492 367 L HA 0.032 4.363 4.340 -0.014 0.000 0.223 367 L C 2.257 179.095 176.870 -0.053 0.000 1.132 367 L CA 0.883 55.685 54.840 -0.063 0.000 0.850 367 L CB -0.368 41.667 42.059 -0.040 0.000 0.966 367 L HN 0.598 nan 8.230 nan 0.000 0.454 368 S N -3.173 112.495 115.700 -0.054 0.000 2.523 368 S HA 0.054 4.516 4.470 -0.014 0.000 0.217 368 S C 0.289 174.875 174.600 -0.024 0.000 0.996 368 S CA -0.423 57.758 58.200 -0.032 0.000 0.921 368 S CB 0.205 63.391 63.200 -0.024 0.000 0.829 368 S HN 0.254 nan 8.310 nan 0.000 0.495 369 D N 0.197 120.574 120.400 -0.038 0.000 2.505 369 D HA 0.662 5.293 4.640 -0.014 0.000 0.250 369 D C 0.182 176.456 176.300 -0.044 0.000 1.164 369 D CA 0.213 54.202 54.000 -0.019 0.000 0.870 369 D CB 1.109 41.904 40.800 -0.008 0.000 1.160 369 D HN 0.333 nan 8.370 nan 0.000 0.549 370 G N 2.156 110.930 108.800 -0.043 0.000 2.564 370 G HA2 -0.045 3.906 3.960 -0.014 0.000 0.139 370 G HA3 -0.045 3.906 3.960 -0.014 0.000 0.139 370 G C 0.154 175.007 174.900 -0.078 0.000 1.147 370 G CA -0.100 44.943 45.100 -0.095 0.000 1.031 370 G HN 0.477 nan 8.290 nan 0.000 0.482 371 L N 1.679 122.817 121.223 -0.141 0.000 2.083 371 L HA 0.020 4.352 4.340 -0.014 0.000 0.209 371 L C 2.645 179.522 176.870 0.012 0.000 1.083 371 L CA 3.014 57.825 54.840 -0.049 0.000 0.752 371 L CB -0.783 41.228 42.059 -0.079 0.000 0.899 371 L HN 0.686 nan 8.230 nan 0.000 0.433 372 N N -0.879 117.811 118.700 -0.016 0.000 2.289 372 N HA -0.171 4.560 4.740 -0.014 0.000 0.184 372 N C 1.526 177.050 175.510 0.023 0.000 1.016 372 N CA 1.593 54.648 53.050 0.009 0.000 0.872 372 N CB -0.952 37.531 38.487 -0.008 0.000 0.973 372 N HN 0.563 nan 8.380 nan 0.000 0.433 373 S N -0.966 114.748 115.700 0.023 0.000 2.540 373 S HA 0.211 4.672 4.470 -0.014 0.000 0.218 373 S C 0.546 175.187 174.600 0.067 0.000 0.977 373 S CA -0.770 57.453 58.200 0.039 0.000 0.918 373 S CB -0.447 62.773 63.200 0.034 0.000 0.806 373 S HN 0.222 nan 8.310 nan 0.000 0.496 374 L N 4.321 125.595 121.223 0.085 0.000 2.601 374 L HA 0.359 4.691 4.340 -0.014 0.000 0.277 374 L C -0.027 176.947 176.870 0.173 0.000 1.219 374 L CA 1.115 56.044 54.840 0.148 0.000 0.915 374 L CB 0.046 42.219 42.059 0.190 0.000 1.160 374 L HN 0.477 nan 8.230 nan 0.000 0.494 375 T N 2.911 117.589 114.554 0.206 0.000 2.912 375 T HA 0.773 5.114 4.350 -0.014 0.000 0.299 375 T C -0.852 174.004 174.700 0.260 0.000 1.052 375 T CA -0.446 61.732 62.100 0.130 0.000 0.996 375 T CB 1.496 70.410 68.868 0.076 0.000 1.070 375 T HN 0.774 nan 8.240 nan 0.000 0.465 376 Y N -0.810 119.528 120.300 0.063 0.000 2.732 376 Y HA 0.651 5.193 4.550 -0.013 0.000 0.342 376 Y C -1.734 174.202 175.900 0.061 0.000 1.203 376 Y CA -1.388 56.753 58.100 0.068 0.000 1.092 376 Y CB 1.087 39.587 38.460 0.067 0.000 1.345 376 Y HN 0.708 nan 8.280 nan 0.000 0.458 377 Q N 1.545 121.467 119.800 0.202 0.000 2.333 377 Q HA 0.646 4.978 4.340 -0.014 0.000 0.267 377 Q C -1.403 174.728 176.000 0.218 0.000 1.012 377 Q CA -1.353 54.517 55.803 0.112 0.000 0.824 377 Q CB 3.262 32.048 28.738 0.080 0.000 1.290 377 Q HN 0.602 nan 8.270 nan 0.000 0.449 378 V N 4.937 124.963 119.914 0.187 0.000 2.389 378 V HA 0.064 4.176 4.120 -0.014 0.000 0.264 378 V C 0.935 177.102 176.094 0.122 0.000 1.049 378 V CA 0.254 62.671 62.300 0.195 0.000 0.932 378 V CB 0.394 32.333 31.823 0.192 0.000 1.011 378 V HN 0.810 nan 8.190 nan 0.000 0.475 379 L N 2.423 123.717 121.223 0.119 0.000 2.416 379 L HA 0.366 4.698 4.340 -0.014 0.000 0.216 379 L C 0.394 177.311 176.870 0.077 0.000 1.098 379 L CA 0.633 55.527 54.840 0.090 0.000 0.840 379 L CB 0.209 42.323 42.059 0.091 0.000 0.981 379 L HN 0.636 nan 8.230 nan 0.000 0.462 380 D N -1.236 119.214 120.400 0.085 0.000 2.803 380 D HA 0.397 5.028 4.640 -0.014 0.000 0.218 380 D C -1.443 174.894 176.300 0.061 0.000 1.245 380 D CA -0.141 53.898 54.000 0.064 0.000 0.821 380 D CB 2.680 43.522 40.800 0.069 0.000 1.626 380 D HN -0.336 nan 8.370 nan 0.000 0.487 381 V N 3.639 123.568 119.914 0.026 0.000 2.525 381 V HA 0.501 4.612 4.120 -0.014 0.000 0.299 381 V C -0.822 175.225 176.094 -0.080 0.000 1.034 381 V CA -0.691 61.614 62.300 0.007 0.000 0.863 381 V CB 1.701 33.541 31.823 0.028 0.000 0.999 381 V HN 0.456 nan 8.190 nan 0.000 0.423 382 Q N 4.410 124.111 119.800 -0.165 0.000 2.310 382 Q HA 0.525 4.857 4.340 -0.014 0.000 0.270 382 Q C -0.804 174.862 176.000 -0.557 0.000 1.025 382 Q CA -0.536 55.011 55.803 -0.426 0.000 0.772 382 Q CB 2.981 31.334 28.738 -0.642 0.000 1.253 382 Q HN 0.602 nan 8.270 nan 0.000 0.450 383 R N 2.811 123.013 120.500 -0.496 0.000 2.207 383 R HA 0.420 4.752 4.340 -0.014 0.000 0.334 383 R C -0.583 175.406 176.300 -0.518 0.000 1.013 383 R CA -0.251 55.609 56.100 -0.400 0.000 0.858 383 R CB 0.673 30.844 30.300 -0.215 0.000 1.094 383 R HN 0.517 nan 8.270 nan 0.000 0.457 384 Y N 2.396 122.489 120.300 -0.345 0.000 2.534 384 Y HA 0.240 4.782 4.550 -0.014 0.000 0.329 384 Y C -1.284 174.486 175.900 -0.216 0.000 1.154 384 Y CA -2.538 55.357 58.100 -0.342 0.000 1.192 384 Y CB 1.096 39.171 38.460 -0.642 0.000 1.275 384 Y HN 0.374 nan 8.280 nan 0.000 0.491 385 P HA -0.173 nan 4.420 nan 0.000 0.216 385 P C 0.715 178.039 177.300 0.039 0.000 1.150 385 P CA 1.816 64.929 63.100 0.021 0.000 0.843 385 P CB 0.234 31.949 31.700 0.024 0.000 0.787 386 L N -3.917 117.395 121.223 0.148 0.000 2.693 386 L HA 0.236 4.567 4.340 -0.014 0.000 0.235 386 L C 0.125 177.330 176.870 0.558 0.000 1.127 386 L CA -0.422 54.592 54.840 0.290 0.000 0.914 386 L CB -0.038 42.230 42.059 0.349 0.000 1.193 386 L HN 0.080 nan 8.230 nan 0.000 0.502 387 Y N -4.570 115.822 120.300 0.154 0.000 2.687 387 Y HA 0.450 4.992 4.550 -0.014 0.000 0.338 387 Y C -0.925 174.995 175.900 0.033 0.000 1.189 387 Y CA -1.256 56.887 58.100 0.072 0.000 1.097 387 Y CB 0.717 39.208 38.460 0.052 0.000 1.342 387 Y HN -0.348 nan 8.280 nan 0.000 0.461 388 T N 2.785 117.313 114.554 -0.042 0.000 2.767 388 T HA 0.323 4.664 4.350 -0.014 0.000 0.284 388 T C -1.051 173.690 174.700 0.067 0.000 0.973 388 T CA -0.544 61.482 62.100 -0.123 0.000 0.996 388 T CB 1.234 69.971 68.868 -0.219 0.000 0.927 388 T HN 0.646 nan 8.240 nan 0.000 0.456 389 Q N 3.752 123.589 119.800 0.063 0.000 2.333 389 Q HA 0.553 4.884 4.340 -0.014 0.000 0.265 389 Q C -1.237 174.840 176.000 0.129 0.000 0.989 389 Q CA -0.585 55.330 55.803 0.188 0.000 0.842 389 Q CB 0.654 29.589 28.738 0.329 0.000 1.262 389 Q HN 0.638 nan 8.270 nan 0.000 0.451 390 I N 3.636 124.301 120.570 0.158 0.000 2.355 390 I HA 0.280 4.442 4.170 -0.014 0.000 0.288 390 I C -0.432 175.774 176.117 0.147 0.000 0.999 390 I CA -0.592 60.794 61.300 0.143 0.000 1.163 390 I CB 1.938 40.031 38.000 0.154 0.000 1.316 390 I HN 0.541 nan 8.210 nan 0.000 0.454 391 T N 6.508 121.147 114.554 0.142 0.000 2.744 391 T HA 0.501 4.843 4.350 -0.014 0.000 0.291 391 T C -0.127 174.658 174.700 0.142 0.000 0.957 391 T CA -0.486 61.705 62.100 0.152 0.000 1.002 391 T CB 1.136 70.092 68.868 0.147 0.000 0.919 391 T HN 0.415 nan 8.240 nan 0.000 0.468 392 V N 0.552 120.550 119.914 0.140 0.000 2.876 392 V HA 0.648 4.759 4.120 -0.014 0.000 0.312 392 V C -0.772 175.412 176.094 0.150 0.000 1.085 392 V CA -1.145 61.247 62.300 0.153 0.000 0.945 392 V CB 2.317 34.209 31.823 0.114 0.000 1.017 392 V HN 0.683 nan 8.190 nan 0.000 0.428 393 D N 3.218 123.720 120.400 0.170 0.000 2.396 393 D HA 0.375 5.007 4.640 -0.014 0.000 0.225 393 D C 0.685 177.101 176.300 0.195 0.000 1.121 393 D CA -0.391 53.703 54.000 0.156 0.000 0.853 393 D CB 1.569 42.446 40.800 0.128 0.000 1.043 393 D HN 0.802 nan 8.370 nan 0.000 0.500 394 I N 1.130 121.817 120.570 0.196 0.000 3.891 394 I HA 0.431 4.593 4.170 -0.014 0.000 0.331 394 I C 0.941 177.252 176.117 0.323 0.000 1.406 394 I CA -0.389 61.051 61.300 0.234 0.000 1.139 394 I CB -0.036 38.044 38.000 0.135 0.000 1.056 394 I HN 0.435 nan 8.210 nan 0.000 0.399 395 G N 1.980 110.925 108.800 0.241 0.000 2.681 395 G HA2 -0.167 3.784 3.960 -0.014 0.000 0.220 395 G HA3 -0.167 3.784 3.960 -0.014 0.000 0.220 395 G C -0.178 174.771 174.900 0.082 0.000 1.353 395 G CA -0.138 45.068 45.100 0.176 0.000 0.872 395 G HN 0.733 nan 8.290 nan 0.000 0.557 396 T N -1.783 112.663 114.554 -0.179 0.000 2.901 396 T HA 0.741 5.083 4.350 -0.014 0.000 0.293 396 T C -3.115 170.967 174.700 -1.030 0.000 1.084 396 T CA -1.271 60.459 62.100 -0.618 0.000 1.008 396 T CB 2.135 70.805 68.868 -0.331 0.000 1.170 396 T HN 0.580 nan 8.240 nan 0.000 0.509 397 P HA 0.251 nan 4.420 nan 0.000 0.261 397 P C -0.429 176.606 177.300 -0.442 0.000 1.183 397 P CA 0.225 62.563 63.100 -1.271 0.000 0.761 397 P CB 0.327 31.484 31.700 -0.904 0.000 0.785 398 S N 0.000 115.600 115.700 -0.166 0.000 2.498 398 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 398 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 398 S CB 0.000 63.239 63.200 0.066 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517