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 1lrm_1_A DATA FIRST_RESID 118 DATA SEQUENCE VPWFPRTIQE LDRFANQILS YGAELDADHP GFKDPVYRAR RKQFADIAYN DATA SEQUENCE YRHGQPIPRV EYMEEEKKTW GTVFKTLKSL YKTHACYEYN HIFPLLEKYC DATA SEQUENCE GFHEDNIPQL EDVSQFLQTC TGFRLRPVAG LLSSRDFLGG LAFRVFHCTQ DATA SEQUENCE YIRHGSKPMY TPEPDICHEL LGHVPLFSDR SFAQFSQEIG LASLGAPDEY DATA SEQUENCE IEKLATIYWF TVEFGLCKQG DSIKAYGAGL LSSFGELQYC LSEKPKLLPL DATA SEQUENCE ELEKTAIQNY TVTEFQPLYY VAESFNDAKE KVRNFAATIP RPFSVRYDPY DATA SEQUENCE TQRIEVL 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 118 V HA 0.000 nan 4.120 nan 0.000 0.244 118 V C 0.000 176.249 176.094 0.258 0.000 1.182 118 V CA 0.000 62.440 62.300 0.233 0.000 1.235 118 V CB 0.000 32.004 31.823 0.301 0.000 1.184 119 P HA 0.095 nan 4.420 nan 0.000 0.268 119 P C -0.290 177.263 177.300 0.422 0.000 1.205 119 P CA -0.148 63.134 63.100 0.303 0.000 0.771 119 P CB 0.841 32.693 31.700 0.254 0.000 0.858 120 W N 4.717 126.153 121.300 0.227 0.000 2.148 120 W HA 0.308 4.995 4.660 0.046 0.000 0.347 120 W C -0.673 176.062 176.519 0.361 0.000 1.288 120 W CA 0.366 57.828 57.345 0.194 0.000 1.252 120 W CB 0.130 29.647 29.460 0.095 0.000 1.156 120 W HN 0.396 nan 8.180 nan 0.000 0.580 121 F N 3.821 123.125 119.950 -1.077 0.000 2.641 121 F HA 0.572 5.126 4.527 0.046 0.000 0.308 121 F C -2.658 172.254 175.800 -1.478 0.000 1.105 121 F CA -3.413 54.014 58.000 -0.955 0.000 0.964 121 F CB 0.287 39.127 39.000 -0.267 0.000 1.294 121 F HN 0.139 nan 8.300 nan 0.000 0.442 122 P HA 0.150 nan 4.420 nan 0.000 0.265 122 P C -0.250 176.992 177.300 -0.097 0.000 1.193 122 P CA -0.126 62.661 63.100 -0.521 0.000 0.765 122 P CB 1.268 32.772 31.700 -0.326 0.000 0.823 123 R N 0.803 121.231 120.500 -0.119 0.000 2.282 123 R HA 0.137 4.505 4.340 0.047 0.000 0.195 123 R C 1.028 177.451 176.300 0.205 0.000 0.909 123 R CA 0.701 56.813 56.100 0.020 0.000 1.039 123 R CB -0.166 30.067 30.300 -0.112 0.000 1.015 123 R HN 0.642 nan 8.270 nan 0.000 0.513 124 T N -3.361 111.276 114.554 0.138 0.000 2.906 124 T HA 0.361 4.739 4.350 0.047 0.000 0.295 124 T C 1.100 175.698 174.700 -0.170 0.000 1.075 124 T CA -0.768 61.408 62.100 0.126 0.000 1.005 124 T CB 1.821 70.693 68.868 0.006 0.000 1.136 124 T HN -0.054 nan 8.240 nan 0.000 0.498 125 I N 0.937 121.388 120.570 -0.198 0.000 2.361 125 I HA -0.191 4.007 4.170 0.047 0.000 0.251 125 I C 2.225 177.881 176.117 -0.769 0.000 1.133 125 I CA 1.492 62.377 61.300 -0.692 0.000 1.413 125 I CB 0.012 37.772 38.000 -0.400 0.000 1.073 125 I HN 0.755 nan 8.210 nan 0.000 0.424 126 Q N 0.287 119.771 119.800 -0.527 0.000 2.224 126 Q HA -0.211 4.157 4.340 0.047 0.000 0.203 126 Q C 1.831 177.674 176.000 -0.261 0.000 0.970 126 Q CA 1.198 56.797 55.803 -0.340 0.000 0.865 126 Q CB -0.176 28.487 28.738 -0.126 0.000 0.922 126 Q HN 0.471 nan 8.270 nan 0.000 0.445 127 E N 0.291 120.330 120.200 -0.268 0.000 2.463 127 E HA -0.105 4.273 4.350 0.047 0.000 0.201 127 E C 1.136 177.527 176.600 -0.348 0.000 1.045 127 E CA 0.315 56.608 56.400 -0.177 0.000 0.872 127 E CB -0.040 29.635 29.700 -0.042 0.000 0.797 127 E HN 0.368 nan 8.360 nan 0.000 0.538 128 L N 0.656 121.547 121.223 -0.553 0.000 2.362 128 L HA -0.161 4.207 4.340 0.047 0.000 0.219 128 L C 1.443 178.051 176.870 -0.436 0.000 1.134 128 L CA 0.439 54.818 54.840 -0.769 0.000 0.807 128 L CB -0.196 41.544 42.059 -0.532 0.000 0.927 128 L HN 0.100 nan 8.230 nan 0.000 0.447 129 D N 0.418 120.683 120.400 -0.225 0.000 2.221 129 D HA -0.159 4.509 4.640 0.047 0.000 0.204 129 D C 2.146 178.413 176.300 -0.055 0.000 0.982 129 D CA 0.928 54.876 54.000 -0.087 0.000 0.857 129 D CB -0.083 40.665 40.800 -0.087 0.000 0.934 129 D HN 0.278 nan 8.370 nan 0.000 0.475 130 R N -0.266 120.177 120.500 -0.095 0.000 2.285 130 R HA -0.020 4.348 4.340 0.047 0.000 0.213 130 R C 2.142 178.573 176.300 0.218 0.000 1.068 130 R CA 0.266 56.364 56.100 -0.004 0.000 1.004 130 R CB -0.213 30.041 30.300 -0.077 0.000 0.873 130 R HN 0.358 nan 8.270 nan 0.000 0.467 131 F N 0.224 120.230 119.950 0.093 0.000 2.259 131 F HA -0.084 4.470 4.527 0.045 0.000 0.298 131 F C 2.619 178.464 175.800 0.075 0.000 1.088 131 F CA 0.062 58.118 58.000 0.093 0.000 1.358 131 F CB -0.146 38.911 39.000 0.096 0.000 1.040 131 F HN 0.103 nan 8.300 nan 0.000 0.505 132 A N 0.567 123.546 122.820 0.264 0.000 1.940 132 A HA -0.211 4.137 4.320 0.047 0.000 0.219 132 A C 1.424 179.108 177.584 0.167 0.000 1.176 132 A CA 1.575 53.720 52.037 0.180 0.000 0.631 132 A CB -0.697 18.343 19.000 0.067 0.000 0.814 132 A HN 0.330 nan 8.150 nan 0.000 0.446 133 N N 0.210 118.986 118.700 0.125 0.000 2.375 133 N HA 0.063 4.831 4.740 0.047 0.000 0.220 133 N C -0.335 175.253 175.510 0.130 0.000 1.170 133 N CA 0.329 53.462 53.050 0.139 0.000 0.833 133 N CB 0.363 38.894 38.487 0.073 0.000 1.069 133 N HN 0.654 nan 8.380 nan 0.000 0.479 134 Q N 0.680 120.562 119.800 0.137 0.000 2.706 134 Q HA 0.294 4.662 4.340 0.047 0.000 0.335 134 Q C -0.530 175.514 176.000 0.072 0.000 0.796 134 Q CA -0.152 55.710 55.803 0.099 0.000 1.046 134 Q CB 0.726 29.525 28.738 0.101 0.000 1.448 134 Q HN 0.364 nan 8.270 nan 0.000 0.385 135 I N -3.476 117.143 120.570 0.082 0.000 3.206 135 I HA 0.570 4.768 4.170 0.047 0.000 0.313 135 I C -0.651 175.502 176.117 0.060 0.000 1.103 135 I CA -1.715 59.623 61.300 0.063 0.000 0.985 135 I CB 1.111 39.158 38.000 0.078 0.000 1.240 135 I HN -0.030 nan 8.210 nan 0.000 0.464 136 L N 2.626 123.884 121.223 0.058 0.000 2.485 136 L HA 0.290 4.658 4.340 0.047 0.000 0.279 136 L C 0.968 177.865 176.870 0.044 0.000 1.124 136 L CA 0.816 55.703 54.840 0.079 0.000 0.888 136 L CB 0.504 42.612 42.059 0.082 0.000 1.217 136 L HN 0.756 nan 8.230 nan 0.000 0.464 137 S N 4.030 119.732 115.700 0.003 0.000 2.507 137 S HA -0.025 4.473 4.470 0.047 0.000 0.235 137 S C -0.117 174.189 174.600 -0.490 0.000 0.988 137 S CA 0.898 58.948 58.200 -0.251 0.000 0.944 137 S CB -0.374 62.598 63.200 -0.380 0.000 0.762 137 S HN 0.605 nan 8.310 nan 0.000 0.526 138 Y N 1.735 122.038 120.300 0.006 0.000 2.919 138 Y HA 0.530 5.109 4.550 0.047 0.000 0.341 138 Y C 1.046 176.950 175.900 0.006 0.000 1.045 138 Y CA -1.162 56.940 58.100 0.003 0.000 1.218 138 Y CB -0.036 38.428 38.460 0.007 0.000 1.137 138 Y HN 0.073 nan 8.280 nan 0.000 0.577 139 G N 0.614 109.446 108.800 0.054 0.000 2.716 139 G HA2 0.237 4.225 3.960 0.047 0.000 0.251 139 G HA3 0.237 4.225 3.960 0.047 0.000 0.251 139 G C 1.015 175.945 174.900 0.051 0.000 1.224 139 G CA 0.058 45.180 45.100 0.036 0.000 0.891 139 G HN 0.700 nan 8.290 nan 0.000 0.561 140 A N -0.447 122.404 122.820 0.052 0.000 2.067 140 A HA -0.023 4.325 4.320 0.047 0.000 0.219 140 A C 2.141 179.738 177.584 0.021 0.000 1.158 140 A CA 1.795 53.894 52.037 0.104 0.000 0.661 140 A CB -0.333 18.785 19.000 0.198 0.000 0.801 140 A HN 0.772 nan 8.150 nan 0.000 0.452 141 E N 0.808 120.881 120.200 -0.211 0.000 2.333 141 E HA -0.160 4.218 4.350 0.047 0.000 0.198 141 E C 1.442 177.998 176.600 -0.073 0.000 1.007 141 E CA 1.033 57.134 56.400 -0.498 0.000 0.845 141 E CB -0.493 29.011 29.700 -0.327 0.000 0.766 141 E HN 0.664 nan 8.360 nan 0.000 0.507 142 L N 0.958 122.214 121.223 0.056 0.000 2.509 142 L HA 0.090 4.457 4.340 0.047 0.000 0.222 142 L C 0.396 177.398 176.870 0.221 0.000 1.123 142 L CA -0.003 54.955 54.840 0.198 0.000 0.856 142 L CB -0.168 41.990 42.059 0.166 0.000 0.985 142 L HN -0.112 nan 8.230 nan 0.000 0.456 143 D N 0.563 121.026 120.400 0.105 0.000 2.345 143 D HA 0.136 4.804 4.640 0.047 0.000 0.247 143 D C 1.040 177.098 176.300 -0.405 0.000 1.108 143 D CA 0.308 54.268 54.000 -0.067 0.000 0.894 143 D CB 1.854 42.661 40.800 0.011 0.000 1.203 143 D HN -0.012 nan 8.370 nan 0.000 0.430 144 A N 2.483 124.822 122.820 -0.802 0.000 1.978 144 A HA -0.210 4.138 4.320 0.047 0.000 0.220 144 A C 1.368 178.611 177.584 -0.569 0.000 1.170 144 A CA 1.567 52.791 52.037 -1.355 0.000 0.636 144 A CB -0.242 18.281 19.000 -0.794 0.000 0.810 144 A HN 0.611 nan 8.150 nan 0.000 0.448 145 D N -1.659 118.592 120.400 -0.247 0.000 2.340 145 D HA 0.013 4.681 4.640 0.047 0.000 0.220 145 D C 0.552 176.863 176.300 0.020 0.000 1.039 145 D CA -0.142 53.808 54.000 -0.083 0.000 0.866 145 D CB -1.003 39.763 40.800 -0.056 0.000 0.913 145 D HN 0.620 nan 8.370 nan 0.000 0.523 146 H N 0.652 119.718 119.070 -0.007 0.000 2.764 146 H HA 0.151 4.734 4.556 0.044 0.000 0.341 146 H C -1.499 173.864 175.328 0.059 0.000 1.072 146 H CA -1.095 55.000 56.048 0.078 0.000 1.444 146 H CB 1.321 31.154 29.762 0.118 0.000 1.458 146 H HN -0.254 nan 8.280 nan 0.000 0.572 147 P HA -0.111 nan 4.420 nan 0.000 0.218 147 P C 0.717 177.819 177.300 -0.331 0.000 1.146 147 P CA 1.901 64.932 63.100 -0.116 0.000 0.813 147 P CB 0.329 31.996 31.700 -0.056 0.000 0.778 148 G N -2.740 105.947 108.800 -0.189 0.000 3.453 148 G HA2 -0.041 3.947 3.960 0.047 0.000 0.263 148 G HA3 -0.041 3.947 3.960 0.047 0.000 0.263 148 G C 0.826 175.676 174.900 -0.084 0.000 1.060 148 G CA -0.318 44.360 45.100 -0.703 0.000 0.793 148 G HN 0.082 nan 8.290 nan 0.000 0.532 149 F N 2.209 122.151 119.950 -0.014 0.000 2.087 149 F HA -0.124 4.436 4.527 0.055 0.000 0.299 149 F C 2.121 177.919 175.800 -0.003 0.000 1.100 149 F CA 1.662 59.672 58.000 0.017 0.000 1.226 149 F CB 0.209 39.236 39.000 0.046 0.000 0.983 149 F HN 0.092 nan 8.300 nan 0.000 0.479 150 K N -0.367 119.935 120.400 -0.163 0.000 2.505 150 K HA -0.036 4.312 4.320 0.047 0.000 0.192 150 K C -0.093 176.425 176.600 -0.137 0.000 1.025 150 K CA 0.290 56.439 56.287 -0.231 0.000 1.086 150 K CB -0.226 32.245 32.500 -0.048 0.000 0.840 150 K HN 0.122 nan 8.250 nan 0.000 0.514 151 D N 1.453 121.796 120.400 -0.096 0.000 2.443 151 D HA 0.074 4.742 4.640 0.047 0.000 0.221 151 D C -1.635 174.698 176.300 0.056 0.000 1.097 151 D CA -2.406 51.609 54.000 0.026 0.000 0.865 151 D CB 1.444 42.311 40.800 0.112 0.000 1.034 151 D HN -0.059 nan 8.370 nan 0.000 0.511 152 P HA -0.120 nan 4.420 nan 0.000 0.219 152 P C 1.524 178.848 177.300 0.040 0.000 1.150 152 P CA 0.366 63.466 63.100 -0.000 0.000 0.814 152 P CB 0.662 32.348 31.700 -0.023 0.000 0.787 153 V N -0.666 119.297 119.914 0.082 0.000 2.358 153 V HA -0.243 3.905 4.120 0.047 0.000 0.246 153 V C 2.664 178.837 176.094 0.132 0.000 1.047 153 V CA 1.720 64.074 62.300 0.090 0.000 1.035 153 V CB -1.637 30.253 31.823 0.111 0.000 0.658 153 V HN -0.020 nan 8.190 nan 0.000 0.452 154 Y N 1.355 121.709 120.300 0.089 0.000 2.181 154 Y HA -0.245 4.319 4.550 0.023 0.000 0.288 154 Y C 2.709 178.646 175.900 0.061 0.000 1.146 154 Y CA 2.141 60.321 58.100 0.133 0.000 1.164 154 Y CB -0.218 38.377 38.460 0.224 0.000 0.982 154 Y HN 0.104 nan 8.280 nan 0.000 0.515 155 R N 0.756 121.301 120.500 0.075 0.000 2.096 155 R HA -0.183 4.185 4.340 0.047 0.000 0.240 155 R C 2.310 178.546 176.300 -0.106 0.000 1.139 155 R CA 1.910 57.986 56.100 -0.041 0.000 0.952 155 R CB -1.094 29.192 30.300 -0.024 0.000 0.854 155 R HN 0.404 nan 8.270 nan 0.000 0.436 156 A N -0.141 122.634 122.820 -0.074 0.000 1.969 156 A HA -0.093 4.255 4.320 0.047 0.000 0.218 156 A C 2.142 179.649 177.584 -0.127 0.000 1.169 156 A CA 1.503 53.487 52.037 -0.089 0.000 0.635 156 A CB -0.465 18.498 19.000 -0.063 0.000 0.810 156 A HN 0.290 nan 8.150 nan 0.000 0.445 157 R N -0.095 120.322 120.500 -0.138 0.000 2.092 157 R HA -0.023 4.345 4.340 0.047 0.000 0.231 157 R C 2.118 178.341 176.300 -0.129 0.000 1.119 157 R CA 1.405 57.406 56.100 -0.165 0.000 0.970 157 R CB -0.413 29.842 30.300 -0.074 0.000 0.864 157 R HN 0.345 nan 8.270 nan 0.000 0.440 158 R N 0.637 121.025 120.500 -0.188 0.000 2.075 158 R HA -0.059 4.309 4.340 0.047 0.000 0.232 158 R C 1.980 178.252 176.300 -0.046 0.000 1.126 158 R CA 1.073 57.095 56.100 -0.129 0.000 0.963 158 R CB -0.512 29.565 30.300 -0.372 0.000 0.858 158 R HN 0.171 nan 8.270 nan 0.000 0.435 159 K N 1.351 121.690 120.400 -0.102 0.000 2.097 159 K HA -0.165 4.183 4.320 0.047 0.000 0.205 159 K C 1.914 178.470 176.600 -0.073 0.000 1.050 159 K CA 1.285 57.522 56.287 -0.085 0.000 0.938 159 K CB 0.017 32.458 32.500 -0.100 0.000 0.718 159 K HN 0.249 nan 8.250 nan 0.000 0.442 160 Q N -0.732 118.989 119.800 -0.132 0.000 2.084 160 Q HA -0.132 4.236 4.340 0.047 0.000 0.202 160 Q C 2.003 177.902 176.000 -0.169 0.000 0.978 160 Q CA 1.589 57.271 55.803 -0.202 0.000 0.844 160 Q CB -0.153 28.376 28.738 -0.348 0.000 0.898 160 Q HN 0.290 nan 8.270 nan 0.000 0.426 161 F N 0.044 119.992 119.950 -0.003 0.000 2.186 161 F HA -0.093 4.464 4.527 0.050 0.000 0.299 161 F C 2.400 178.250 175.800 0.084 0.000 1.090 161 F CA 0.611 58.645 58.000 0.057 0.000 1.307 161 F CB -0.192 38.894 39.000 0.144 0.000 1.019 161 F HN 0.215 nan 8.300 nan 0.000 0.489 162 A N -0.075 122.884 122.820 0.231 0.000 1.933 162 A HA -0.193 4.155 4.320 0.047 0.000 0.218 162 A C 1.855 179.531 177.584 0.154 0.000 1.175 162 A CA 1.995 54.132 52.037 0.166 0.000 0.628 162 A CB -0.682 18.354 19.000 0.060 0.000 0.814 162 A HN 0.241 nan 8.150 nan 0.000 0.444 163 D N -0.044 120.413 120.400 0.094 0.000 2.178 163 D HA -0.081 4.587 4.640 0.047 0.000 0.202 163 D C 1.829 178.233 176.300 0.174 0.000 0.974 163 D CA 0.898 54.965 54.000 0.112 0.000 0.841 163 D CB -0.268 40.550 40.800 0.030 0.000 0.953 163 D HN 0.539 nan 8.370 nan 0.000 0.478 164 I N 1.068 121.728 120.570 0.149 0.000 2.202 164 I HA -0.239 3.959 4.170 0.047 0.000 0.242 164 I C 2.471 178.715 176.117 0.211 0.000 1.091 164 I CA 0.968 62.364 61.300 0.160 0.000 1.368 164 I CB -0.163 37.928 38.000 0.151 0.000 1.058 164 I HN -0.075 nan 8.210 nan 0.000 0.410 165 A N 0.058 123.012 122.820 0.224 0.000 1.898 165 A HA -0.281 4.067 4.320 0.047 0.000 0.216 165 A C 2.288 180.031 177.584 0.264 0.000 1.181 165 A CA 1.397 53.570 52.037 0.227 0.000 0.620 165 A CB -1.081 18.046 19.000 0.212 0.000 0.819 165 A HN 0.501 nan 8.150 nan 0.000 0.442 166 Y N 1.284 121.662 120.300 0.131 0.000 2.256 166 Y HA -0.180 4.398 4.550 0.047 0.000 0.288 166 Y C 1.651 177.610 175.900 0.098 0.000 1.155 166 Y CA 2.073 60.235 58.100 0.104 0.000 1.203 166 Y CB -0.017 38.481 38.460 0.063 0.000 0.980 166 Y HN 0.331 nan 8.280 nan 0.000 0.530 167 N N -1.201 117.589 118.700 0.149 0.000 2.280 167 N HA -0.072 4.696 4.740 0.047 0.000 0.192 167 N C -0.597 174.942 175.510 0.047 0.000 1.109 167 N CA 0.061 53.141 53.050 0.050 0.000 0.855 167 N CB -0.241 38.307 38.487 0.102 0.000 0.974 167 N HN 0.307 nan 8.380 nan 0.000 0.482 168 Y N 2.077 122.377 120.300 0.001 0.000 2.336 168 Y HA 0.220 4.798 4.550 0.046 0.000 0.331 168 Y C 0.061 175.948 175.900 -0.022 0.000 1.211 168 Y CA -0.066 58.035 58.100 0.001 0.000 1.346 168 Y CB 0.548 39.026 38.460 0.029 0.000 1.271 168 Y HN -0.199 nan 8.280 nan 0.000 0.538 169 R N 3.454 123.403 120.500 -0.918 0.000 2.673 169 R HA 0.143 4.511 4.340 0.047 0.000 0.281 169 R C -1.346 174.486 176.300 -0.780 0.000 0.991 169 R CA -1.295 54.461 56.100 -0.573 0.000 0.896 169 R CB 0.987 31.090 30.300 -0.329 0.000 1.201 169 R HN 0.901 nan 8.270 nan 0.000 0.457 170 H N 0.136 118.990 119.070 -0.360 0.000 3.092 170 H HA 0.105 4.689 4.556 0.046 0.000 0.332 170 H C 1.366 176.573 175.328 -0.201 0.000 1.029 170 H CA 2.676 58.613 56.048 -0.185 0.000 1.376 170 H CB 0.368 30.064 29.762 -0.111 0.000 1.329 170 H HN 0.878 nan 8.280 nan 0.000 0.598 171 G N 3.058 111.329 108.800 -0.881 0.000 2.420 171 G HA2 -0.269 3.719 3.960 0.047 0.000 0.221 171 G HA3 -0.269 3.719 3.960 0.047 0.000 0.221 171 G C 0.127 174.862 174.900 -0.275 0.000 1.117 171 G CA 0.220 44.986 45.100 -0.556 0.000 0.657 171 G HN 0.780 nan 8.290 nan 0.000 0.512 172 Q N 2.459 122.077 119.800 -0.303 0.000 2.394 172 Q HA 0.453 4.821 4.340 0.047 0.000 0.248 172 Q C -2.156 173.883 176.000 0.065 0.000 0.992 172 Q CA -1.083 54.621 55.803 -0.165 0.000 0.888 172 Q CB 0.851 29.425 28.738 -0.273 0.000 1.257 172 Q HN 0.419 nan 8.270 nan 0.000 0.462 173 P HA 0.145 nan 4.420 nan 0.000 0.277 173 P C -0.632 176.813 177.300 0.241 0.000 1.240 173 P CA -0.156 63.030 63.100 0.143 0.000 0.798 173 P CB 0.723 32.466 31.700 0.071 0.000 0.979 174 I N 3.500 124.170 120.570 0.167 0.000 2.517 174 I HA 0.083 4.281 4.170 0.047 0.000 0.285 174 I C -1.821 174.346 176.117 0.085 0.000 1.106 174 I CA -1.895 59.453 61.300 0.080 0.000 1.402 174 I CB -0.209 37.752 38.000 -0.066 0.000 1.399 174 I HN 0.140 nan 8.210 nan 0.000 0.535 175 P HA 0.020 nan 4.420 nan 0.000 0.260 175 P C -0.621 176.708 177.300 0.049 0.000 1.172 175 P CA 0.219 63.362 63.100 0.072 0.000 0.760 175 P CB 0.347 32.093 31.700 0.077 0.000 0.773 176 R N 1.652 122.170 120.500 0.030 0.000 2.539 176 R HA 0.503 4.871 4.340 0.047 0.000 0.275 176 R C -0.498 175.789 176.300 -0.021 0.000 1.077 176 R CA -0.675 55.437 56.100 0.019 0.000 1.097 176 R CB 0.629 30.939 30.300 0.016 0.000 1.018 176 R HN 0.226 nan 8.270 nan 0.000 0.483 177 V N 1.334 121.213 119.914 -0.058 0.000 2.709 177 V HA 0.157 4.305 4.120 0.047 0.000 0.308 177 V C -0.355 175.585 176.094 -0.256 0.000 1.062 177 V CA -0.831 61.354 62.300 -0.192 0.000 0.901 177 V CB 1.888 33.548 31.823 -0.272 0.000 1.003 177 V HN 0.743 nan 8.190 nan 0.000 0.425 178 E N 3.143 123.217 120.200 -0.209 0.000 2.052 178 E HA 0.297 4.675 4.350 0.047 0.000 0.283 178 E C -1.372 175.137 176.600 -0.152 0.000 1.071 178 E CA -0.390 55.940 56.400 -0.117 0.000 0.851 178 E CB 0.466 30.126 29.700 -0.065 0.000 1.066 178 E HN 0.596 nan 8.360 nan 0.000 0.396 179 Y N 3.327 123.642 120.300 0.024 0.000 2.336 179 Y HA 0.109 4.685 4.550 0.043 0.000 0.331 179 Y C 0.971 176.893 175.900 0.036 0.000 1.211 179 Y CA -0.169 57.963 58.100 0.053 0.000 1.346 179 Y CB 0.753 39.226 38.460 0.021 0.000 1.271 179 Y HN 0.426 nan 8.280 nan 0.000 0.538 180 M N 1.972 121.696 119.600 0.207 0.000 2.202 180 M HA 0.067 4.575 4.480 0.047 0.000 0.316 180 M C 1.243 177.622 176.300 0.132 0.000 1.138 180 M CA -0.318 55.062 55.300 0.132 0.000 1.151 180 M CB 0.586 33.257 32.600 0.118 0.000 1.422 180 M HN 0.655 nan 8.290 nan 0.000 0.471 181 E N 1.089 121.344 120.200 0.091 0.000 2.110 181 E HA -0.182 4.196 4.350 0.047 0.000 0.193 181 E C 1.663 178.315 176.600 0.086 0.000 0.988 181 E CA 1.604 58.051 56.400 0.078 0.000 0.804 181 E CB -0.193 29.541 29.700 0.057 0.000 0.745 181 E HN 0.609 nan 8.360 nan 0.000 0.458 182 E N 1.040 121.293 120.200 0.090 0.000 2.085 182 E HA -0.171 4.207 4.350 0.047 0.000 0.194 182 E C 1.985 178.650 176.600 0.110 0.000 0.994 182 E CA 1.227 57.678 56.400 0.084 0.000 0.801 182 E CB -0.167 29.581 29.700 0.079 0.000 0.743 182 E HN 0.402 nan 8.360 nan 0.000 0.453 183 E N 0.357 120.651 120.200 0.157 0.000 2.106 183 E HA -0.131 4.247 4.350 0.047 0.000 0.192 183 E C 1.901 178.586 176.600 0.143 0.000 0.984 183 E CA 0.922 57.436 56.400 0.190 0.000 0.806 183 E CB -0.065 29.818 29.700 0.306 0.000 0.750 183 E HN 0.127 nan 8.360 nan 0.000 0.458 184 K N 1.010 121.480 120.400 0.115 0.000 2.148 184 K HA -0.119 4.229 4.320 0.047 0.000 0.204 184 K C 2.079 178.776 176.600 0.162 0.000 1.050 184 K CA 0.819 57.165 56.287 0.098 0.000 0.942 184 K CB 0.047 32.582 32.500 0.059 0.000 0.724 184 K HN -0.061 nan 8.250 nan 0.000 0.446 185 K N 0.397 120.869 120.400 0.120 0.000 2.025 185 K HA -0.111 4.237 4.320 0.047 0.000 0.207 185 K C 1.842 178.501 176.600 0.099 0.000 1.049 185 K CA 1.639 57.984 56.287 0.095 0.000 0.933 185 K CB 0.005 32.544 32.500 0.064 0.000 0.714 185 K HN 0.023 nan 8.250 nan 0.000 0.438 186 T N 1.068 115.688 114.554 0.110 0.000 2.684 186 T HA -0.206 4.172 4.350 0.047 0.000 0.267 186 T C 1.229 176.010 174.700 0.135 0.000 1.036 186 T CA 1.447 63.608 62.100 0.102 0.000 1.148 186 T CB -0.380 68.558 68.868 0.117 0.000 0.863 186 T HN 0.505 nan 8.240 nan 0.000 0.436 187 W N 2.080 123.374 121.300 -0.010 0.000 2.355 187 W HA -0.120 4.566 4.660 0.044 0.000 0.309 187 W C 2.274 178.809 176.519 0.026 0.000 1.206 187 W CA 1.277 58.610 57.345 -0.020 0.000 1.284 187 W CB -0.983 28.407 29.460 -0.117 0.000 1.145 187 W HN 0.345 nan 8.180 nan 0.000 0.502 188 G N 0.581 109.434 108.800 0.089 0.000 2.442 188 G HA2 -0.301 3.687 3.960 0.047 0.000 0.219 188 G HA3 -0.301 3.687 3.960 0.047 0.000 0.219 188 G C 1.468 176.337 174.900 -0.051 0.000 1.141 188 G CA 1.849 46.943 45.100 -0.009 0.000 0.763 188 G HN 0.327 nan 8.290 nan 0.000 0.554 189 T N 0.713 115.241 114.554 -0.043 0.000 2.708 189 T HA -0.102 4.276 4.350 0.047 0.000 0.266 189 T C 2.569 177.192 174.700 -0.128 0.000 1.037 189 T CA 1.287 63.344 62.100 -0.072 0.000 1.146 189 T CB -0.282 68.556 68.868 -0.049 0.000 0.865 189 T HN 0.075 nan 8.240 nan 0.000 0.435 190 V N 0.893 120.723 119.914 -0.140 0.000 2.358 190 V HA -0.100 4.048 4.120 0.047 0.000 0.246 190 V C 1.976 177.923 176.094 -0.244 0.000 1.047 190 V CA 1.496 63.693 62.300 -0.173 0.000 1.035 190 V CB -0.735 31.003 31.823 -0.141 0.000 0.658 190 V HN 0.390 nan 8.190 nan 0.000 0.452 191 F N 1.128 120.765 119.950 -0.522 0.000 2.075 191 F HA -0.190 4.365 4.527 0.047 0.000 0.297 191 F C 2.445 178.076 175.800 -0.282 0.000 1.113 191 F CA 2.232 59.932 58.000 -0.501 0.000 1.218 191 F CB -0.179 38.389 39.000 -0.721 0.000 0.984 191 F HN -0.041 nan 8.300 nan 0.000 0.472 192 K N 0.106 120.478 120.400 -0.046 0.000 2.009 192 K HA -0.165 4.183 4.320 0.047 0.000 0.210 192 K C 2.263 178.732 176.600 -0.219 0.000 1.049 192 K CA 2.300 58.532 56.287 -0.093 0.000 0.929 192 K CB -0.908 31.564 32.500 -0.046 0.000 0.714 192 K HN 0.505 nan 8.250 nan 0.000 0.440 193 T N -0.877 113.523 114.554 -0.258 0.000 2.708 193 T HA -0.120 4.258 4.350 0.047 0.000 0.266 193 T C 1.998 176.557 174.700 -0.236 0.000 1.037 193 T CA 1.372 63.266 62.100 -0.343 0.000 1.146 193 T CB -0.551 67.980 68.868 -0.561 0.000 0.865 193 T HN 0.123 nan 8.240 nan 0.000 0.435 194 L N 0.857 121.904 121.223 -0.293 0.000 2.027 194 L HA -0.006 4.362 4.340 0.047 0.000 0.206 194 L C 3.088 179.376 176.870 -0.971 0.000 1.074 194 L CA 1.629 56.196 54.840 -0.455 0.000 0.745 194 L CB -0.549 41.257 42.059 -0.421 0.000 0.898 194 L HN 0.281 nan 8.230 nan 0.000 0.433 195 K N 0.297 120.157 120.400 -0.899 0.000 2.218 195 K HA -0.216 4.132 4.320 0.047 0.000 0.205 195 K C 2.077 178.312 176.600 -0.608 0.000 1.046 195 K CA 1.687 57.438 56.287 -0.893 0.000 0.933 195 K CB -0.052 32.041 32.500 -0.678 0.000 0.728 195 K HN 0.393 nan 8.250 nan 0.000 0.454 196 S N -0.164 115.283 115.700 -0.422 0.000 2.555 196 S HA -0.033 4.465 4.470 0.047 0.000 0.230 196 S C 1.587 176.024 174.600 -0.272 0.000 0.978 196 S CA 0.480 58.531 58.200 -0.249 0.000 0.934 196 S CB -0.089 63.033 63.200 -0.130 0.000 0.766 196 S HN 0.321 nan 8.310 nan 0.000 0.533 197 L N -1.405 119.540 121.223 -0.463 0.000 2.575 197 L HA 0.272 4.640 4.340 0.047 0.000 0.228 197 L C 1.878 178.580 176.870 -0.280 0.000 1.075 197 L CA 0.077 54.639 54.840 -0.462 0.000 0.867 197 L CB -0.353 41.280 42.059 -0.709 0.000 1.097 197 L HN 0.154 nan 8.230 nan 0.000 0.485 198 Y N 1.079 121.186 120.300 -0.322 0.000 2.114 198 Y HA -0.311 4.266 4.550 0.045 0.000 0.282 198 Y C 2.645 178.426 175.900 -0.200 0.000 1.165 198 Y CA 1.139 59.022 58.100 -0.363 0.000 1.148 198 Y CB -0.772 37.374 38.460 -0.523 0.000 0.972 198 Y HN 0.099 nan 8.280 nan 0.000 0.504 199 K N -0.128 120.285 120.400 0.022 0.000 2.113 199 K HA -0.194 4.154 4.320 0.047 0.000 0.208 199 K C 1.789 178.401 176.600 0.020 0.000 1.047 199 K CA 2.062 58.362 56.287 0.022 0.000 0.928 199 K CB -0.138 32.368 32.500 0.010 0.000 0.716 199 K HN 0.548 nan 8.250 nan 0.000 0.446 200 T N -3.618 110.959 114.554 0.039 0.000 3.023 200 T HA 0.057 4.435 4.350 0.047 0.000 0.249 200 T C 1.262 175.901 174.700 -0.101 0.000 1.050 200 T CA 0.327 62.423 62.100 -0.006 0.000 1.088 200 T CB -0.091 68.782 68.868 0.009 0.000 0.946 200 T HN 0.257 nan 8.240 nan 0.000 0.480 201 H N 1.579 120.572 119.070 -0.128 0.000 2.604 201 H HA 0.697 5.281 4.556 0.047 0.000 0.273 201 H C 1.201 176.434 175.328 -0.159 0.000 0.971 201 H CA 0.027 55.982 56.048 -0.156 0.000 1.249 201 H CB 0.005 29.645 29.762 -0.204 0.000 1.449 201 H HN 0.548 nan 8.280 nan 0.000 0.512 202 A N 1.109 123.901 122.820 -0.046 0.000 2.340 202 A HA 0.384 4.732 4.320 0.047 0.000 0.268 202 A C 0.695 178.242 177.584 -0.061 0.000 1.100 202 A CA -0.346 51.589 52.037 -0.171 0.000 0.803 202 A CB -0.102 18.606 19.000 -0.486 0.000 1.043 202 A HN 0.601 nan 8.150 nan 0.000 0.488 203 C N 1.158 120.450 119.300 -0.014 0.000 2.745 203 C HA 0.258 4.746 4.460 0.047 0.000 0.387 203 C C 1.524 176.580 174.990 0.111 0.000 1.312 203 C CA -0.073 58.978 59.018 0.055 0.000 2.204 203 C CB -0.874 26.917 27.740 0.086 0.000 2.686 203 C HN 0.927 nan 8.230 nan 0.000 0.705 204 Y N 1.687 121.987 120.300 -0.000 0.000 2.114 204 Y HA -0.153 4.426 4.550 0.047 0.000 0.282 204 Y C 2.288 178.244 175.900 0.094 0.000 1.165 204 Y CA 2.700 60.816 58.100 0.027 0.000 1.148 204 Y CB -0.523 37.921 38.460 -0.026 0.000 0.972 204 Y HN 0.837 nan 8.280 nan 0.000 0.504 205 E N -0.807 119.420 120.200 0.044 0.000 2.097 205 E HA -0.283 4.095 4.350 0.047 0.000 0.196 205 E C 1.993 178.573 176.600 -0.034 0.000 1.000 205 E CA 1.909 58.317 56.400 0.013 0.000 0.804 205 E CB -0.765 29.045 29.700 0.184 0.000 0.740 205 E HN 0.736 nan 8.360 nan 0.000 0.454 206 Y N 1.260 121.486 120.300 -0.124 0.000 2.114 206 Y HA -0.214 4.363 4.550 0.045 0.000 0.284 206 Y C 1.883 177.686 175.900 -0.162 0.000 1.143 206 Y CA 1.602 59.591 58.100 -0.184 0.000 1.135 206 Y CB 0.007 38.308 38.460 -0.264 0.000 0.980 206 Y HN 0.040 nan 8.280 nan 0.000 0.499 207 N N -0.766 118.001 118.700 0.111 0.000 2.244 207 N HA -0.216 4.552 4.740 0.047 0.000 0.183 207 N C 1.676 177.163 175.510 -0.040 0.000 1.016 207 N CA 1.557 54.644 53.050 0.062 0.000 0.866 207 N CB -0.621 37.901 38.487 0.057 0.000 0.980 207 N HN 0.552 nan 8.380 nan 0.000 0.430 208 H N 0.705 119.589 119.070 -0.311 0.000 2.353 208 H HA 0.007 4.591 4.556 0.047 0.000 0.300 208 H C 1.851 177.086 175.328 -0.155 0.000 1.090 208 H CA 1.236 57.079 56.048 -0.342 0.000 1.327 208 H CB -0.197 29.167 29.762 -0.663 0.000 1.383 208 H HN 0.076 nan 8.280 nan 0.000 0.508 209 I N -0.656 119.675 120.570 -0.398 0.000 2.852 209 I HA -0.005 4.193 4.170 0.047 0.000 0.264 209 I C 1.790 177.727 176.117 -0.300 0.000 1.179 209 I CA 0.381 61.449 61.300 -0.387 0.000 1.480 209 I CB -0.595 37.250 38.000 -0.259 0.000 1.111 209 I HN 0.265 nan 8.210 nan 0.000 0.441 210 F N 2.439 122.148 119.950 -0.401 0.000 2.091 210 F HA -0.181 4.373 4.527 0.045 0.000 0.299 210 F C -0.565 175.101 175.800 -0.223 0.000 1.103 210 F CA 2.056 59.838 58.000 -0.364 0.000 1.228 210 F CB -1.419 37.443 39.000 -0.229 0.000 0.984 210 F HN 0.122 nan 8.300 nan 0.000 0.477 211 P HA -0.179 nan 4.420 nan 0.000 0.218 211 P C 1.771 179.011 177.300 -0.101 0.000 1.148 211 P CA 1.612 64.708 63.100 -0.007 0.000 0.822 211 P CB -0.110 31.614 31.700 0.041 0.000 0.784 212 L N -1.914 119.242 121.223 -0.111 0.000 2.109 212 L HA -0.108 4.260 4.340 0.047 0.000 0.207 212 L C 2.385 179.148 176.870 -0.178 0.000 1.086 212 L CA 1.096 55.960 54.840 0.040 0.000 0.760 212 L CB -0.935 41.229 42.059 0.176 0.000 0.910 212 L HN -0.028 nan 8.230 nan 0.000 0.437 213 L N -0.316 120.535 121.223 -0.619 0.000 2.093 213 L HA -0.167 4.201 4.340 0.047 0.000 0.208 213 L C 2.539 178.992 176.870 -0.694 0.000 1.085 213 L CA 1.205 55.381 54.840 -1.106 0.000 0.755 213 L CB -0.416 40.563 42.059 -1.800 0.000 0.904 213 L HN 0.281 nan 8.230 nan 0.000 0.435 214 E N 0.015 119.912 120.200 -0.505 0.000 2.153 214 E HA -0.264 4.114 4.350 0.047 0.000 0.194 214 E C 2.055 178.592 176.600 -0.106 0.000 0.988 214 E CA 1.096 57.407 56.400 -0.148 0.000 0.811 214 E CB 0.050 29.731 29.700 -0.033 0.000 0.746 214 E HN 0.346 nan 8.360 nan 0.000 0.466 215 K N -0.243 120.036 120.400 -0.201 0.000 2.211 215 K HA -0.044 4.304 4.320 0.047 0.000 0.201 215 K C 1.040 177.358 176.600 -0.471 0.000 1.052 215 K CA 0.724 56.804 56.287 -0.344 0.000 0.973 215 K CB 0.266 32.473 32.500 -0.488 0.000 0.766 215 K HN 0.099 nan 8.250 nan 0.000 0.466 216 Y N -1.697 118.556 120.300 -0.078 0.000 2.442 216 Y HA 0.139 4.717 4.550 0.046 0.000 0.250 216 Y C 1.385 177.253 175.900 -0.054 0.000 1.113 216 Y CA -0.417 57.672 58.100 -0.019 0.000 1.273 216 Y CB 0.764 39.294 38.460 0.118 0.000 1.138 216 Y HN 0.077 nan 8.280 nan 0.000 0.522 217 C N -0.679 118.609 119.300 -0.019 0.000 3.336 217 C HA 0.525 5.013 4.460 0.047 0.000 0.291 217 C C 1.651 176.722 174.990 0.135 0.000 1.363 217 C CA 0.213 59.262 59.018 0.051 0.000 1.737 217 C CB -0.225 27.506 27.740 -0.015 0.000 2.274 217 C HN 0.742 nan 8.230 nan 0.000 0.663 218 G N 1.208 110.061 108.800 0.088 0.000 2.225 218 G HA2 -0.255 3.733 3.960 0.047 0.000 0.264 218 G HA3 -0.255 3.733 3.960 0.047 0.000 0.264 218 G C -0.268 174.689 174.900 0.095 0.000 1.060 218 G CA -0.414 44.715 45.100 0.047 0.000 0.833 218 G HN 0.398 nan 8.290 nan 0.000 0.498 219 F N 1.285 121.182 119.950 -0.088 0.000 2.494 219 F HA 0.559 5.117 4.527 0.052 0.000 0.351 219 F C 0.843 176.617 175.800 -0.044 0.000 1.205 219 F CA -0.337 57.663 58.000 -0.001 0.000 1.125 219 F CB 0.296 39.262 39.000 -0.057 0.000 1.268 219 F HN 0.387 nan 8.300 nan 0.000 0.593 220 H N 1.095 119.997 119.070 -0.279 0.000 2.980 220 H HA 0.232 4.815 4.556 0.045 0.000 0.367 220 H C 0.897 175.842 175.328 -0.638 0.000 1.206 220 H CA -0.685 55.102 56.048 -0.435 0.000 1.126 220 H CB 1.421 31.101 29.762 -0.137 0.000 1.838 220 H HN 0.394 nan 8.280 nan 0.000 0.552 221 E N 1.237 120.950 120.200 -0.812 0.000 2.338 221 E HA -0.134 4.244 4.350 0.047 0.000 0.197 221 E C -0.025 176.644 176.600 0.115 0.000 1.007 221 E CA 1.240 57.445 56.400 -0.325 0.000 0.849 221 E CB 0.041 29.672 29.700 -0.114 0.000 0.774 221 E HN 0.704 nan 8.360 nan 0.000 0.506 222 D N 0.113 120.651 120.400 0.231 0.000 2.463 222 D HA 0.136 4.804 4.640 0.047 0.000 0.224 222 D C -0.459 175.880 176.300 0.064 0.000 1.174 222 D CA -0.549 53.557 54.000 0.177 0.000 0.829 222 D CB -0.347 40.560 40.800 0.177 0.000 0.993 222 D HN 0.036 nan 8.370 nan 0.000 0.497 223 N N -0.074 118.620 118.700 -0.010 0.000 2.455 223 N HA 0.297 5.065 4.740 0.047 0.000 0.285 223 N C -1.807 173.297 175.510 -0.677 0.000 1.080 223 N CA -0.504 52.410 53.050 -0.225 0.000 0.932 223 N CB 1.573 39.973 38.487 -0.144 0.000 1.610 223 N HN -0.045 nan 8.380 nan 0.000 0.493 224 I N 3.827 123.886 120.570 -0.851 0.000 2.312 224 I HA 0.354 4.552 4.170 0.047 0.000 0.291 224 I C -1.886 173.719 176.117 -0.853 0.000 1.031 224 I CA -1.947 58.509 61.300 -1.407 0.000 1.293 224 I CB 1.302 38.428 38.000 -1.457 0.000 1.403 224 I HN 0.404 nan 8.210 nan 0.000 0.484 225 P HA -0.011 nan 4.420 nan 0.000 0.267 225 P C -0.868 176.274 177.300 -0.262 0.000 1.200 225 P CA -0.187 62.636 63.100 -0.462 0.000 0.772 225 P CB 0.393 31.767 31.700 -0.543 0.000 0.855 226 Q N 1.976 121.724 119.800 -0.088 0.000 2.261 226 Q HA 0.183 4.551 4.340 0.047 0.000 0.252 226 Q C 1.347 177.359 176.000 0.020 0.000 0.915 226 Q CA -0.288 55.520 55.803 0.009 0.000 0.915 226 Q CB 0.970 29.729 28.738 0.035 0.000 1.204 226 Q HN 0.467 nan 8.270 nan 0.000 0.421 227 L N 1.161 122.405 121.223 0.035 0.000 2.127 227 L HA -0.245 4.122 4.340 0.047 0.000 0.211 227 L C 2.009 178.911 176.870 0.054 0.000 1.089 227 L CA 1.169 56.034 54.840 0.042 0.000 0.757 227 L CB -0.210 41.860 42.059 0.019 0.000 0.899 227 L HN 0.617 nan 8.230 nan 0.000 0.434 228 E N 0.755 120.984 120.200 0.049 0.000 2.077 228 E HA -0.219 4.159 4.350 0.047 0.000 0.193 228 E C 1.714 178.362 176.600 0.080 0.000 0.989 228 E CA 1.581 58.015 56.400 0.058 0.000 0.800 228 E CB -0.072 29.661 29.700 0.055 0.000 0.746 228 E HN 0.389 nan 8.360 nan 0.000 0.452 229 D N -0.492 119.957 120.400 0.082 0.000 2.144 229 D HA -0.100 4.568 4.640 0.047 0.000 0.200 229 D C 2.027 178.418 176.300 0.152 0.000 0.978 229 D CA 1.131 55.196 54.000 0.107 0.000 0.833 229 D CB -0.111 40.742 40.800 0.089 0.000 0.961 229 D HN 0.142 nan 8.370 nan 0.000 0.470 230 V N 0.799 120.799 119.914 0.143 0.000 2.358 230 V HA -0.195 3.953 4.120 0.047 0.000 0.246 230 V C 2.633 178.858 176.094 0.218 0.000 1.047 230 V CA 1.629 64.041 62.300 0.186 0.000 1.035 230 V CB -0.482 31.454 31.823 0.188 0.000 0.658 230 V HN 0.169 nan 8.190 nan 0.000 0.452 231 S N -0.947 114.851 115.700 0.162 0.000 2.356 231 S HA -0.235 4.263 4.470 0.047 0.000 0.223 231 S C 2.101 176.789 174.600 0.147 0.000 1.032 231 S CA 1.433 59.721 58.200 0.147 0.000 1.005 231 S CB -0.214 63.042 63.200 0.095 0.000 0.867 231 S HN 0.567 nan 8.310 nan 0.000 0.449 232 Q N -0.046 119.836 119.800 0.137 0.000 2.096 232 Q HA -0.096 4.272 4.340 0.047 0.000 0.204 232 Q C 1.856 177.930 176.000 0.124 0.000 0.982 232 Q CA 1.381 57.250 55.803 0.110 0.000 0.850 232 Q CB -0.770 28.028 28.738 0.100 0.000 0.901 232 Q HN 0.708 nan 8.270 nan 0.000 0.422 233 F N 1.027 120.994 119.950 0.028 0.000 2.102 233 F HA -0.186 4.370 4.527 0.048 0.000 0.298 233 F C 2.053 177.860 175.800 0.010 0.000 1.105 233 F CA 1.128 59.128 58.000 0.001 0.000 1.239 233 F CB -0.181 38.820 39.000 0.003 0.000 0.991 233 F HN -0.020 nan 8.300 nan 0.000 0.474 234 L N -0.153 121.221 121.223 0.252 0.000 2.083 234 L HA -0.244 4.124 4.340 0.047 0.000 0.209 234 L C 2.486 179.408 176.870 0.087 0.000 1.083 234 L CA 1.365 56.312 54.840 0.178 0.000 0.752 234 L CB -0.826 41.382 42.059 0.249 0.000 0.899 234 L HN 0.249 nan 8.230 nan 0.000 0.433 235 Q N -0.665 119.178 119.800 0.071 0.000 2.084 235 Q HA -0.188 4.180 4.340 0.047 0.000 0.202 235 Q C 2.159 178.144 176.000 -0.026 0.000 0.978 235 Q CA 2.024 57.849 55.803 0.038 0.000 0.844 235 Q CB -0.252 28.508 28.738 0.036 0.000 0.898 235 Q HN 0.449 nan 8.270 nan 0.000 0.426 236 T N -0.047 114.448 114.554 -0.099 0.000 2.881 236 T HA -0.130 4.248 4.350 0.047 0.000 0.270 236 T C 1.879 176.467 174.700 -0.186 0.000 1.068 236 T CA 0.913 62.915 62.100 -0.163 0.000 1.131 236 T CB -0.165 68.548 68.868 -0.257 0.000 0.871 236 T HN 0.375 nan 8.240 nan 0.000 0.479 237 C N 1.263 120.440 119.300 -0.204 0.000 2.522 237 C HA 0.087 4.575 4.460 0.047 0.000 0.280 237 C C 2.618 177.602 174.990 -0.009 0.000 1.303 237 C CA 1.164 60.094 59.018 -0.146 0.000 1.709 237 C CB -0.677 26.966 27.740 -0.161 0.000 2.071 237 C HN 0.749 nan 8.230 nan 0.000 0.492 238 T N -4.458 110.133 114.554 0.063 0.000 3.186 238 T HA 0.405 4.782 4.350 0.047 0.000 0.292 238 T C 1.134 175.903 174.700 0.116 0.000 0.915 238 T CA 1.042 63.220 62.100 0.130 0.000 0.902 238 T CB 0.176 69.201 68.868 0.262 0.000 1.192 238 T HN 0.906 nan 8.240 nan 0.000 0.563 239 G N 1.144 109.990 108.800 0.077 0.000 2.176 239 G HA2 -0.227 3.761 3.960 0.047 0.000 0.253 239 G HA3 -0.227 3.761 3.960 0.047 0.000 0.253 239 G C -0.135 174.772 174.900 0.011 0.000 0.979 239 G CA -0.259 44.860 45.100 0.031 0.000 0.641 239 G HN 0.565 nan 8.290 nan 0.000 0.530 240 F N 1.980 121.932 119.950 0.004 0.000 2.429 240 F HA 0.601 5.155 4.527 0.046 0.000 0.348 240 F C 1.304 177.094 175.800 -0.016 0.000 1.109 240 F CA 0.393 58.370 58.000 -0.038 0.000 1.232 240 F CB 0.692 39.646 39.000 -0.077 0.000 1.157 240 F HN 0.418 nan 8.300 nan 0.000 0.564 241 R N 4.179 124.757 120.500 0.130 0.000 2.836 241 R HA 0.773 5.141 4.340 0.047 0.000 0.269 241 R C -2.100 174.272 176.300 0.121 0.000 1.010 241 R CA -1.013 55.157 56.100 0.117 0.000 0.930 241 R CB 1.463 31.804 30.300 0.068 0.000 1.218 241 R HN 0.600 nan 8.270 nan 0.000 0.473 242 L N 0.928 122.206 121.223 0.090 0.000 2.334 242 L HA 0.653 5.021 4.340 0.047 0.000 0.270 242 L C -0.027 176.785 176.870 -0.097 0.000 1.018 242 L CA -1.147 53.723 54.840 0.049 0.000 0.811 242 L CB 1.685 43.797 42.059 0.089 0.000 1.271 242 L HN 0.658 nan 8.230 nan 0.000 0.443 243 R N 2.910 123.291 120.500 -0.199 0.000 2.533 243 R HA 0.423 4.791 4.340 0.047 0.000 0.288 243 R C -2.829 173.298 176.300 -0.288 0.000 1.039 243 R CA -1.572 54.316 56.100 -0.353 0.000 0.909 243 R CB 2.592 32.715 30.300 -0.294 0.000 1.195 243 R HN 0.269 nan 8.270 nan 0.000 0.438 244 P HA 0.006 nan 4.420 nan 0.000 0.271 244 P C -0.875 176.430 177.300 0.008 0.000 1.216 244 P CA -0.175 62.837 63.100 -0.146 0.000 0.771 244 P CB 1.572 33.186 31.700 -0.144 0.000 0.864 245 V N 2.957 122.914 119.914 0.073 0.000 2.656 245 V HA 0.463 4.611 4.120 0.047 0.000 0.307 245 V C 1.247 177.451 176.094 0.184 0.000 1.051 245 V CA -0.196 62.205 62.300 0.167 0.000 0.893 245 V CB 1.534 33.476 31.823 0.198 0.000 0.999 245 V HN 0.687 nan 8.190 nan 0.000 0.426 246 A N 4.758 127.703 122.820 0.207 0.000 1.858 246 A HA 0.390 4.738 4.320 0.047 0.000 0.216 246 A C 1.236 178.953 177.584 0.221 0.000 1.190 246 A CA 1.808 53.974 52.037 0.215 0.000 0.617 246 A CB -0.710 18.402 19.000 0.187 0.000 0.827 246 A HN 1.522 nan 8.150 nan 0.000 0.443 247 G N -2.471 106.432 108.800 0.172 0.000 2.896 247 G HA2 0.470 4.458 3.960 0.047 0.000 0.247 247 G HA3 0.470 4.458 3.960 0.047 0.000 0.247 247 G C -1.445 173.519 174.900 0.106 0.000 1.187 247 G CA -0.641 44.553 45.100 0.156 0.000 0.837 247 G HN 0.177 nan 8.290 nan 0.000 0.559 248 L N 1.236 122.503 121.223 0.073 0.000 2.418 248 L HA 0.429 4.797 4.340 0.047 0.000 0.274 248 L C 0.334 177.205 176.870 0.003 0.000 1.135 248 L CA 0.253 55.106 54.840 0.022 0.000 0.870 248 L CB 0.567 42.641 42.059 0.025 0.000 1.154 248 L HN 0.274 nan 8.230 nan 0.000 0.462 249 L N 2.191 123.392 121.223 -0.037 0.000 2.375 249 L HA 0.462 4.830 4.340 0.047 0.000 0.268 249 L C 0.742 177.578 176.870 -0.057 0.000 1.058 249 L CA -0.620 54.187 54.840 -0.055 0.000 0.803 249 L CB 1.644 43.643 42.059 -0.099 0.000 1.212 249 L HN 0.775 nan 8.230 nan 0.000 0.451 250 S N 0.038 115.697 115.700 -0.069 0.000 2.580 250 S HA 0.035 4.533 4.470 0.047 0.000 0.266 250 S C 1.032 175.617 174.600 -0.025 0.000 1.354 250 S CA -0.421 57.754 58.200 -0.042 0.000 1.008 250 S CB 1.172 64.345 63.200 -0.046 0.000 0.898 250 S HN 0.603 nan 8.310 nan 0.000 0.555 251 S N 0.652 116.357 115.700 0.008 0.000 2.382 251 S HA -0.103 4.395 4.470 0.047 0.000 0.228 251 S C 1.962 176.591 174.600 0.048 0.000 1.027 251 S CA 1.115 59.343 58.200 0.047 0.000 0.991 251 S CB -0.522 62.712 63.200 0.057 0.000 0.823 251 S HN 0.760 nan 8.310 nan 0.000 0.469 252 R N 1.173 121.682 120.500 0.015 0.000 2.083 252 R HA -0.143 4.225 4.340 0.047 0.000 0.237 252 R C 1.405 177.655 176.300 -0.083 0.000 1.137 252 R CA 1.914 58.019 56.100 0.009 0.000 0.951 252 R CB -0.315 30.006 30.300 0.035 0.000 0.851 252 R HN 0.277 nan 8.270 nan 0.000 0.434 253 D N -0.248 119.983 120.400 -0.282 0.000 2.117 253 D HA -0.161 4.507 4.640 0.047 0.000 0.198 253 D C 1.597 177.659 176.300 -0.397 0.000 0.982 253 D CA 0.957 54.486 54.000 -0.785 0.000 0.828 253 D CB -0.353 39.729 40.800 -1.196 0.000 0.967 253 D HN 0.189 nan 8.370 nan 0.000 0.464 254 F N 1.457 121.220 119.950 -0.312 0.000 2.102 254 F HA -0.098 4.457 4.527 0.046 0.000 0.298 254 F C 2.114 177.921 175.800 0.013 0.000 1.105 254 F CA 1.145 59.042 58.000 -0.171 0.000 1.239 254 F CB -0.289 38.622 39.000 -0.148 0.000 0.991 254 F HN -0.131 nan 8.300 nan 0.000 0.474 255 L N -0.418 120.790 121.223 -0.025 0.000 2.156 255 L HA -0.059 4.309 4.340 0.047 0.000 0.208 255 L C 2.761 179.643 176.870 0.021 0.000 1.095 255 L CA 0.998 55.812 54.840 -0.043 0.000 0.770 255 L CB -1.541 40.547 42.059 0.049 0.000 0.914 255 L HN 0.326 nan 8.230 nan 0.000 0.439 256 G N 0.173 109.030 108.800 0.095 0.000 2.440 256 G HA2 -0.225 3.763 3.960 0.047 0.000 0.218 256 G HA3 -0.225 3.763 3.960 0.047 0.000 0.218 256 G C 1.608 176.713 174.900 0.343 0.000 1.154 256 G CA 0.772 46.020 45.100 0.246 0.000 0.767 256 G HN 0.474 nan 8.290 nan 0.000 0.552 257 G N 1.012 110.008 108.800 0.326 0.000 2.442 257 G HA2 -0.184 3.804 3.960 0.047 0.000 0.219 257 G HA3 -0.184 3.804 3.960 0.047 0.000 0.219 257 G C 1.771 176.759 174.900 0.147 0.000 1.141 257 G CA 0.797 46.075 45.100 0.296 0.000 0.763 257 G HN 0.450 nan 8.290 nan 0.000 0.554 258 L N 0.659 121.913 121.223 0.051 0.000 2.187 258 L HA -0.077 4.291 4.340 0.047 0.000 0.213 258 L C 3.321 180.126 176.870 -0.108 0.000 1.100 258 L CA 0.774 55.627 54.840 0.023 0.000 0.765 258 L CB -0.408 41.705 42.059 0.090 0.000 0.904 258 L HN 0.300 nan 8.230 nan 0.000 0.437 259 A N -0.024 122.732 122.820 -0.105 0.000 2.019 259 A HA -0.154 4.193 4.320 0.047 0.000 0.219 259 A C 1.656 178.738 177.584 -0.836 0.000 1.164 259 A CA 1.438 53.251 52.037 -0.373 0.000 0.644 259 A CB -0.579 18.194 19.000 -0.379 0.000 0.805 259 A HN 0.411 nan 8.150 nan 0.000 0.449 260 F N -1.198 118.377 119.950 -0.626 0.000 2.660 260 F HA 0.325 4.881 4.527 0.047 0.000 0.302 260 F C 0.827 176.171 175.800 -0.760 0.000 1.103 260 F CA -0.191 57.242 58.000 -0.945 0.000 1.340 260 F CB -0.044 38.639 39.000 -0.528 0.000 1.048 260 F HN 0.077 nan 8.300 nan 0.000 0.551 261 R N 0.415 120.520 120.500 -0.657 0.000 3.336 261 R HA -0.126 4.242 4.340 0.047 0.000 0.260 261 R C -1.295 174.371 176.300 -1.057 0.000 1.032 261 R CA 0.117 55.416 56.100 -1.336 0.000 0.693 261 R CB -2.116 27.441 30.300 -1.239 0.000 1.134 261 R HN 0.072 nan 8.270 nan 0.000 0.433 262 V N 1.675 121.327 119.914 -0.437 0.000 2.444 262 V HA 0.439 4.587 4.120 0.047 0.000 0.294 262 V C -0.332 175.768 176.094 0.010 0.000 1.022 262 V CA -0.695 61.509 62.300 -0.161 0.000 0.850 262 V CB 1.680 33.411 31.823 -0.153 0.000 0.992 262 V HN 0.221 nan 8.190 nan 0.000 0.426 263 F N 4.638 124.528 119.950 -0.100 0.000 2.388 263 F HA 0.512 5.067 4.527 0.046 0.000 0.358 263 F C 0.433 176.200 175.800 -0.055 0.000 1.122 263 F CA -0.530 57.407 58.000 -0.104 0.000 1.056 263 F CB 0.665 39.520 39.000 -0.241 0.000 1.155 263 F HN 0.541 nan 8.300 nan 0.000 0.461 264 H N 5.815 124.619 119.070 -0.443 0.000 2.878 264 H HA 0.165 4.748 4.556 0.045 0.000 0.290 264 H C -0.404 174.544 175.328 -0.634 0.000 1.065 264 H CA 0.146 56.023 56.048 -0.285 0.000 1.477 264 H CB 0.973 30.744 29.762 0.014 0.000 1.484 264 H HN 0.637 nan 8.280 nan 0.000 0.504 265 C N 4.842 123.954 119.300 -0.313 0.000 2.408 265 C HA 0.300 4.788 4.460 0.047 0.000 0.321 265 C C 0.817 175.753 174.990 -0.090 0.000 1.245 265 C CA -0.535 58.351 59.018 -0.220 0.000 1.523 265 C CB 0.247 27.998 27.740 0.017 0.000 2.178 265 C HN 0.953 nan 8.230 nan 0.000 0.488 266 T N 2.424 116.918 114.554 -0.100 0.000 2.899 266 T HA 0.228 4.606 4.350 0.047 0.000 0.295 266 T C 0.395 174.914 174.700 -0.302 0.000 1.033 266 T CA -0.031 61.916 62.100 -0.255 0.000 1.084 266 T CB 1.352 69.875 68.868 -0.574 0.000 0.979 266 T HN 0.892 nan 8.240 nan 0.000 0.532 267 Q N 0.563 120.136 119.800 -0.379 0.000 2.353 267 Q HA 0.153 4.521 4.340 0.047 0.000 0.240 267 Q C -0.268 175.271 176.000 -0.768 0.000 0.868 267 Q CA -0.495 55.089 55.803 -0.365 0.000 0.944 267 Q CB 0.294 28.951 28.738 -0.134 0.000 1.104 267 Q HN 0.866 nan 8.270 nan 0.000 0.531 268 Y N -0.430 119.422 120.300 -0.747 0.000 2.299 268 Y HA 0.480 5.056 4.550 0.043 0.000 0.335 268 Y C -0.324 175.448 175.900 -0.212 0.000 1.287 268 Y CA -1.341 56.253 58.100 -0.844 0.000 1.424 268 Y CB 0.360 38.617 38.460 -0.338 0.000 1.326 268 Y HN 0.003 nan 8.280 nan 0.000 0.567 269 I N 2.224 122.960 120.570 0.276 0.000 2.846 269 I HA 0.421 4.619 4.170 0.047 0.000 0.307 269 I C -0.077 176.365 176.117 0.542 0.000 1.053 269 I CA -1.620 59.875 61.300 0.326 0.000 1.050 269 I CB 1.565 39.707 38.000 0.237 0.000 1.239 269 I HN 0.960 nan 8.210 nan 0.000 0.439 270 R N 4.667 125.421 120.500 0.423 0.000 2.861 270 R HA 0.066 4.434 4.340 0.047 0.000 0.268 270 R C -0.145 176.375 176.300 0.366 0.000 1.027 270 R CA -0.295 56.045 56.100 0.399 0.000 1.163 270 R CB 0.080 30.512 30.300 0.220 0.000 1.060 270 R HN 0.656 nan 8.270 nan 0.000 0.483 271 H N 0.039 119.145 119.070 0.060 0.000 2.764 271 H HA 0.006 4.581 4.556 0.031 0.000 0.341 271 H C 1.078 176.401 175.328 -0.009 0.000 1.072 271 H CA 0.726 56.651 56.048 -0.204 0.000 1.444 271 H CB 1.278 30.752 29.762 -0.479 0.000 1.458 271 H HN 0.868 nan 8.280 nan 0.000 0.572 272 G N 2.535 111.037 108.800 -0.497 0.000 2.498 272 G HA2 -0.289 3.699 3.960 0.047 0.000 0.219 272 G HA3 -0.289 3.699 3.960 0.047 0.000 0.219 272 G C 1.670 176.453 174.900 -0.195 0.000 1.119 272 G CA 0.777 45.716 45.100 -0.268 0.000 0.766 272 G HN 0.661 nan 8.290 nan 0.000 0.552 273 S N -0.284 115.283 115.700 -0.221 0.000 2.423 273 S HA 0.041 4.539 4.470 0.047 0.000 0.231 273 S C 1.140 175.781 174.600 0.069 0.000 1.014 273 S CA 0.803 59.026 58.200 0.039 0.000 0.965 273 S CB 0.073 63.425 63.200 0.253 0.000 0.785 273 S HN 0.319 nan 8.310 nan 0.000 0.495 274 K N 1.713 122.171 120.400 0.097 0.000 2.827 274 K HA 0.284 4.632 4.320 0.047 0.000 0.186 274 K C -2.449 174.220 176.600 0.115 0.000 1.093 274 K CA -1.703 54.653 56.287 0.114 0.000 0.993 274 K CB 1.933 34.544 32.500 0.184 0.000 1.199 274 K HN 0.145 nan 8.250 nan 0.000 0.598 275 P HA -0.148 nan 4.420 nan 0.000 0.220 275 P C 0.756 178.091 177.300 0.058 0.000 1.148 275 P CA 1.092 64.224 63.100 0.054 0.000 0.803 275 P CB 0.202 31.913 31.700 0.018 0.000 0.782 276 M N -1.882 117.759 119.600 0.069 0.000 2.530 276 M HA 0.166 4.674 4.480 0.047 0.000 0.231 276 M C 0.084 176.498 176.300 0.190 0.000 1.180 276 M CA -0.215 55.133 55.300 0.081 0.000 0.985 276 M CB -1.107 31.514 32.600 0.035 0.000 1.623 276 M HN -0.041 nan 8.290 nan 0.000 0.475 277 Y N -0.837 119.489 120.300 0.044 0.000 2.513 277 Y HA 0.529 5.106 4.550 0.045 0.000 0.340 277 Y C -1.157 174.778 175.900 0.057 0.000 1.055 277 Y CA -0.950 57.182 58.100 0.052 0.000 1.020 277 Y CB 1.803 40.280 38.460 0.028 0.000 1.301 277 Y HN -0.055 nan 8.280 nan 0.000 0.453 278 T N 7.596 121.604 114.554 -0.910 0.000 3.172 278 T HA 0.356 4.734 4.350 0.047 0.000 0.320 278 T C -2.716 171.532 174.700 -0.752 0.000 1.085 278 T CA -1.312 60.375 62.100 -0.689 0.000 1.052 278 T CB 1.545 70.310 68.868 -0.171 0.000 1.107 278 T HN 0.558 nan 8.240 nan 0.000 0.458 279 P HA 0.208 nan 4.420 nan 0.000 0.253 279 P C -0.143 177.146 177.300 -0.019 0.000 1.260 279 P CA 0.151 63.130 63.100 -0.201 0.000 0.800 279 P CB 0.104 31.785 31.700 -0.033 0.000 1.162 280 E N -0.383 119.813 120.200 -0.006 0.000 2.454 280 E HA 0.517 4.895 4.350 0.047 0.000 0.279 280 E C -3.206 173.434 176.600 0.067 0.000 1.029 280 E CA -2.601 53.852 56.400 0.089 0.000 0.831 280 E CB 0.772 30.593 29.700 0.202 0.000 1.405 280 E HN -0.209 nan 8.360 nan 0.000 0.463 281 P HA 0.174 nan 4.420 nan 0.000 0.279 281 P C -1.217 176.182 177.300 0.165 0.000 1.239 281 P CA 0.148 63.285 63.100 0.062 0.000 0.789 281 P CB 0.955 32.749 31.700 0.158 0.000 0.933 282 D N 1.437 121.929 120.400 0.152 0.000 2.732 282 D HA 0.127 4.795 4.640 0.047 0.000 0.292 282 D C 0.976 177.289 176.300 0.021 0.000 1.135 282 D CA -0.853 53.135 54.000 -0.019 0.000 1.071 282 D CB 0.724 41.645 40.800 0.202 0.000 1.457 282 D HN 0.214 nan 8.370 nan 0.000 0.547 283 I N 0.240 120.764 120.570 -0.077 0.000 2.335 283 I HA -0.249 3.949 4.170 0.047 0.000 0.251 283 I C 1.828 178.076 176.117 0.218 0.000 1.129 283 I CA 1.198 62.506 61.300 0.014 0.000 1.402 283 I CB 0.056 37.987 38.000 -0.115 0.000 1.069 283 I HN 0.406 nan 8.210 nan 0.000 0.424 284 C N 0.013 119.488 119.300 0.290 0.000 2.429 284 C HA -0.206 4.281 4.460 0.047 0.000 0.277 284 C C 2.679 177.832 174.990 0.271 0.000 1.262 284 C CA 1.375 60.597 59.018 0.340 0.000 1.733 284 C CB -1.628 26.237 27.740 0.208 0.000 2.010 284 C HN 0.658 nan 8.230 nan 0.000 0.483 285 H N 1.507 120.679 119.070 0.170 0.000 2.321 285 H HA -0.100 4.483 4.556 0.045 0.000 0.300 285 H C 2.187 177.665 175.328 0.249 0.000 1.087 285 H CA 2.038 58.184 56.048 0.163 0.000 1.319 285 H CB -0.141 29.714 29.762 0.155 0.000 1.379 285 H HN 0.400 nan 8.280 nan 0.000 0.501 286 E N 0.655 120.998 120.200 0.238 0.000 2.031 286 E HA -0.150 4.228 4.350 0.047 0.000 0.193 286 E C 2.631 179.393 176.600 0.270 0.000 0.994 286 E CA 1.268 57.870 56.400 0.336 0.000 0.800 286 E CB -0.467 29.479 29.700 0.411 0.000 0.752 286 E HN 0.530 nan 8.360 nan 0.000 0.447 287 L N 0.252 121.641 121.223 0.276 0.000 2.072 287 L HA -0.087 4.281 4.340 0.047 0.000 0.205 287 L C 2.601 179.722 176.870 0.418 0.000 1.079 287 L CA 0.806 55.851 54.840 0.343 0.000 0.752 287 L CB -0.351 41.867 42.059 0.265 0.000 0.906 287 L HN 0.060 nan 8.230 nan 0.000 0.436 288 L N -1.115 120.317 121.223 0.349 0.000 2.307 288 L HA 0.078 4.446 4.340 0.047 0.000 0.211 288 L C 2.400 179.395 176.870 0.208 0.000 1.099 288 L CA 0.748 55.812 54.840 0.372 0.000 0.816 288 L CB -0.562 41.683 42.059 0.310 0.000 0.952 288 L HN 0.238 nan 8.230 nan 0.000 0.455 289 G N -1.664 107.135 108.800 -0.002 0.000 2.570 289 G HA2 -0.086 3.902 3.960 0.047 0.000 0.209 289 G HA3 -0.086 3.902 3.960 0.047 0.000 0.209 289 G C 1.398 176.058 174.900 -0.400 0.000 1.168 289 G CA -0.038 44.914 45.100 -0.246 0.000 0.831 289 G HN 0.191 nan 8.290 nan 0.000 0.564 290 H N 0.140 119.017 119.070 -0.322 0.000 2.287 290 H HA 0.068 4.652 4.556 0.046 0.000 0.309 290 H C 2.952 177.996 175.328 -0.473 0.000 1.059 290 H CA 1.184 56.937 56.048 -0.491 0.000 1.357 290 H CB -0.405 29.079 29.762 -0.463 0.000 1.409 290 H HN 0.057 nan 8.280 nan 0.000 0.515 291 V N 1.812 121.725 119.914 -0.001 0.000 2.250 291 V HA -0.252 3.896 4.120 0.047 0.000 0.253 291 V C -0.526 175.495 176.094 -0.122 0.000 1.065 291 V CA 2.461 64.795 62.300 0.056 0.000 1.039 291 V CB -1.575 30.350 31.823 0.169 0.000 0.647 291 V HN 0.356 nan 8.190 nan 0.000 0.446 292 P HA -0.135 nan 4.420 nan 0.000 0.216 292 P C 1.881 178.938 177.300 -0.406 0.000 1.150 292 P CA 1.263 64.089 63.100 -0.457 0.000 0.837 292 P CB -0.044 31.079 31.700 -0.962 0.000 0.786 293 L N -2.502 118.388 121.223 -0.555 0.000 2.156 293 L HA -0.038 4.330 4.340 0.047 0.000 0.208 293 L C 1.930 178.432 176.870 -0.613 0.000 1.095 293 L CA 1.618 55.960 54.840 -0.829 0.000 0.770 293 L CB -1.506 39.589 42.059 -1.607 0.000 0.914 293 L HN -0.016 nan 8.230 nan 0.000 0.439 294 F N 0.362 120.075 119.950 -0.394 0.000 2.722 294 F HA -0.089 4.465 4.527 0.045 0.000 0.298 294 F C 2.541 178.258 175.800 -0.138 0.000 1.175 294 F CA 0.759 58.561 58.000 -0.329 0.000 1.462 294 F CB -0.861 37.762 39.000 -0.629 0.000 1.111 294 F HN 0.176 nan 8.300 nan 0.000 0.592 295 S N -2.093 113.645 115.700 0.064 0.000 2.575 295 S HA 0.015 4.513 4.470 0.047 0.000 0.215 295 S C 0.311 174.968 174.600 0.094 0.000 0.966 295 S CA -0.342 57.912 58.200 0.090 0.000 0.911 295 S CB -0.372 62.879 63.200 0.085 0.000 0.780 295 S HN 0.256 nan 8.310 nan 0.000 0.514 296 D N 1.106 121.573 120.400 0.112 0.000 2.232 296 D HA 0.353 5.021 4.640 0.047 0.000 0.242 296 D C 1.053 177.487 176.300 0.223 0.000 1.093 296 D CA -0.731 53.371 54.000 0.170 0.000 0.845 296 D CB 1.246 42.165 40.800 0.198 0.000 1.124 296 D HN 0.026 nan 8.370 nan 0.000 0.467 297 R N 2.156 122.770 120.500 0.191 0.000 2.094 297 R HA -0.161 4.207 4.340 0.047 0.000 0.239 297 R C 1.584 178.010 176.300 0.210 0.000 1.137 297 R CA 1.759 57.968 56.100 0.183 0.000 0.943 297 R CB -0.164 30.215 30.300 0.132 0.000 0.850 297 R HN 0.454 nan 8.270 nan 0.000 0.433 298 S N 0.010 115.851 115.700 0.236 0.000 2.368 298 S HA -0.162 4.336 4.470 0.047 0.000 0.225 298 S C 1.447 176.211 174.600 0.273 0.000 1.030 298 S CA 1.391 59.749 58.200 0.264 0.000 0.999 298 S CB -0.359 63.031 63.200 0.318 0.000 0.844 298 S HN 0.388 nan 8.310 nan 0.000 0.459 299 F N 2.315 122.310 119.950 0.075 0.000 2.146 299 F HA -0.023 4.532 4.527 0.046 0.000 0.298 299 F C 2.278 178.115 175.800 0.063 0.000 1.096 299 F CA 0.907 58.785 58.000 -0.202 0.000 1.275 299 F CB -0.685 37.986 39.000 -0.549 0.000 1.008 299 F HN 0.169 nan 8.300 nan 0.000 0.480 300 A N 0.232 123.218 122.820 0.276 0.000 1.865 300 A HA -0.286 4.062 4.320 0.047 0.000 0.217 300 A C 2.123 179.865 177.584 0.262 0.000 1.191 300 A CA 2.129 54.399 52.037 0.389 0.000 0.623 300 A CB -1.000 18.281 19.000 0.469 0.000 0.826 300 A HN 0.605 nan 8.150 nan 0.000 0.444 301 Q N -1.862 118.046 119.800 0.180 0.000 2.124 301 Q HA -0.152 4.216 4.340 0.047 0.000 0.202 301 Q C 1.951 178.000 176.000 0.081 0.000 0.977 301 Q CA 1.564 57.441 55.803 0.123 0.000 0.850 301 Q CB -0.358 28.456 28.738 0.126 0.000 0.901 301 Q HN 0.775 nan 8.270 nan 0.000 0.429 302 F N 1.964 121.858 119.950 -0.093 0.000 2.051 302 F HA -0.238 4.316 4.527 0.046 0.000 0.296 302 F C 2.445 178.131 175.800 -0.190 0.000 1.122 302 F CA 1.821 59.722 58.000 -0.165 0.000 1.201 302 F CB -0.838 37.986 39.000 -0.293 0.000 0.978 302 F HN 0.048 nan 8.300 nan 0.000 0.472 303 S N -0.067 115.143 115.700 -0.816 0.000 2.383 303 S HA -0.338 4.160 4.470 0.047 0.000 0.229 303 S C 2.111 176.583 174.600 -0.214 0.000 1.030 303 S CA 1.378 59.173 58.200 -0.675 0.000 1.002 303 S CB -1.184 61.839 63.200 -0.296 0.000 0.829 303 S HN 0.757 nan 8.310 nan 0.000 0.467 304 Q N 0.964 120.730 119.800 -0.056 0.000 2.124 304 Q HA -0.179 4.189 4.340 0.047 0.000 0.202 304 Q C 2.137 178.085 176.000 -0.087 0.000 0.977 304 Q CA 1.673 57.449 55.803 -0.046 0.000 0.850 304 Q CB -0.233 28.479 28.738 -0.045 0.000 0.901 304 Q HN 0.620 nan 8.270 nan 0.000 0.429 305 E N 0.544 120.689 120.200 -0.092 0.000 2.110 305 E HA -0.160 4.218 4.350 0.047 0.000 0.193 305 E C 1.660 178.227 176.600 -0.054 0.000 0.988 305 E CA 1.314 57.685 56.400 -0.050 0.000 0.804 305 E CB -0.188 29.515 29.700 0.006 0.000 0.745 305 E HN 0.525 nan 8.360 nan 0.000 0.458 306 I N -0.496 120.002 120.570 -0.121 0.000 2.202 306 I HA -0.156 4.042 4.170 0.047 0.000 0.242 306 I C 2.366 178.485 176.117 0.003 0.000 1.091 306 I CA 1.143 62.416 61.300 -0.045 0.000 1.368 306 I CB -0.648 37.312 38.000 -0.066 0.000 1.058 306 I HN 0.244 nan 8.210 nan 0.000 0.410 307 G N 1.168 109.958 108.800 -0.017 0.000 2.440 307 G HA2 -0.197 3.791 3.960 0.047 0.000 0.218 307 G HA3 -0.197 3.791 3.960 0.047 0.000 0.218 307 G C 1.733 176.605 174.900 -0.046 0.000 1.154 307 G CA 0.525 45.617 45.100 -0.013 0.000 0.767 307 G HN 0.258 nan 8.290 nan 0.000 0.552 308 L N 0.596 121.771 121.223 -0.079 0.000 2.083 308 L HA -0.025 4.343 4.340 0.047 0.000 0.209 308 L C 3.346 180.164 176.870 -0.086 0.000 1.083 308 L CA 0.905 55.686 54.840 -0.099 0.000 0.752 308 L CB -0.299 41.709 42.059 -0.085 0.000 0.899 308 L HN 0.308 nan 8.230 nan 0.000 0.433 309 A N -0.195 122.601 122.820 -0.040 0.000 2.015 309 A HA -0.170 4.178 4.320 0.047 0.000 0.219 309 A C 2.476 180.040 177.584 -0.034 0.000 1.163 309 A CA 1.666 53.689 52.037 -0.024 0.000 0.646 309 A CB -0.483 18.560 19.000 0.071 0.000 0.806 309 A HN 0.514 nan 8.150 nan 0.000 0.448 310 S N -0.337 115.356 115.700 -0.012 0.000 2.461 310 S HA 0.154 4.652 4.470 0.047 0.000 0.228 310 S C 0.656 175.216 174.600 -0.066 0.000 1.005 310 S CA -0.194 58.009 58.200 0.004 0.000 0.942 310 S CB -0.711 62.518 63.200 0.048 0.000 0.776 310 S HN 0.379 nan 8.310 nan 0.000 0.514 311 L N 2.640 123.765 121.223 -0.164 0.000 2.597 311 L HA 0.310 4.678 4.340 0.047 0.000 0.271 311 L C 1.561 178.109 176.870 -0.536 0.000 1.157 311 L CA 0.537 55.141 54.840 -0.394 0.000 0.928 311 L CB -0.651 41.101 42.059 -0.511 0.000 1.216 311 L HN 0.538 nan 8.230 nan 0.000 0.481 312 G N 2.422 111.005 108.800 -0.360 0.000 2.155 312 G HA2 -0.277 3.711 3.960 0.047 0.000 0.257 312 G HA3 -0.277 3.711 3.960 0.047 0.000 0.257 312 G C 0.437 175.335 174.900 -0.003 0.000 0.983 312 G CA 0.138 45.223 45.100 -0.025 0.000 0.676 312 G HN 0.931 nan 8.290 nan 0.000 0.528 313 A N 0.166 122.956 122.820 -0.051 0.000 2.351 313 A HA 0.717 5.065 4.320 0.047 0.000 0.257 313 A C -1.444 176.187 177.584 0.078 0.000 1.087 313 A CA -0.916 51.104 52.037 -0.028 0.000 0.798 313 A CB 0.484 19.486 19.000 0.003 0.000 1.033 313 A HN 0.185 nan 8.150 nan 0.000 0.488 314 P HA 0.089 nan 4.420 nan 0.000 0.271 314 P C 0.048 177.462 177.300 0.189 0.000 1.218 314 P CA -0.201 63.002 63.100 0.172 0.000 0.780 314 P CB 0.548 32.389 31.700 0.234 0.000 0.901 315 D N 1.800 122.285 120.400 0.142 0.000 2.149 315 D HA -0.224 4.444 4.640 0.047 0.000 0.194 315 D C 1.704 178.065 176.300 0.102 0.000 1.001 315 D CA 1.462 55.529 54.000 0.113 0.000 0.849 315 D CB -0.180 40.671 40.800 0.086 0.000 0.939 315 D HN 0.582 nan 8.370 nan 0.000 0.449 316 E N 0.039 120.290 120.200 0.086 0.000 2.110 316 E HA -0.216 4.162 4.350 0.047 0.000 0.193 316 E C 1.896 178.457 176.600 -0.065 0.000 0.988 316 E CA 0.974 57.365 56.400 -0.015 0.000 0.804 316 E CB -0.878 28.765 29.700 -0.095 0.000 0.745 316 E HN 0.461 nan 8.360 nan 0.000 0.458 317 Y N 0.582 120.933 120.300 0.086 0.000 2.475 317 Y HA 0.050 4.628 4.550 0.046 0.000 0.289 317 Y C 2.372 178.361 175.900 0.147 0.000 1.121 317 Y CA 0.207 58.383 58.100 0.127 0.000 1.257 317 Y CB 0.122 38.629 38.460 0.078 0.000 1.026 317 Y HN -0.013 nan 8.280 nan 0.000 0.555 318 I N 0.174 120.881 120.570 0.227 0.000 2.315 318 I HA -0.221 3.977 4.170 0.047 0.000 0.248 318 I C 2.460 178.667 176.117 0.149 0.000 1.117 318 I CA 1.408 62.811 61.300 0.172 0.000 1.404 318 I CB -0.756 37.320 38.000 0.127 0.000 1.071 318 I HN 0.316 nan 8.210 nan 0.000 0.419 319 E N 1.612 121.882 120.200 0.116 0.000 2.150 319 E HA -0.212 4.166 4.350 0.047 0.000 0.193 319 E C 2.001 178.678 176.600 0.128 0.000 0.985 319 E CA 1.119 57.577 56.400 0.097 0.000 0.814 319 E CB 0.150 29.880 29.700 0.050 0.000 0.752 319 E HN 0.438 nan 8.360 nan 0.000 0.466 320 K N 0.028 120.512 120.400 0.140 0.000 2.097 320 K HA -0.030 4.318 4.320 0.047 0.000 0.205 320 K C 2.376 179.072 176.600 0.160 0.000 1.050 320 K CA 0.871 57.257 56.287 0.164 0.000 0.938 320 K CB -0.026 32.628 32.500 0.257 0.000 0.718 320 K HN 0.145 nan 8.250 nan 0.000 0.442 321 L N 0.284 121.633 121.223 0.210 0.000 2.156 321 L HA -0.105 4.263 4.340 0.047 0.000 0.208 321 L C 2.488 179.494 176.870 0.227 0.000 1.095 321 L CA 0.767 55.722 54.840 0.192 0.000 0.770 321 L CB -0.445 41.741 42.059 0.212 0.000 0.914 321 L HN 0.177 nan 8.230 nan 0.000 0.439 322 A N -0.393 122.557 122.820 0.217 0.000 1.933 322 A HA -0.178 4.170 4.320 0.047 0.000 0.218 322 A C 2.368 180.160 177.584 0.346 0.000 1.175 322 A CA 2.243 54.427 52.037 0.245 0.000 0.628 322 A CB -0.783 18.325 19.000 0.180 0.000 0.814 322 A HN 0.347 nan 8.150 nan 0.000 0.444 323 T N 0.184 114.924 114.554 0.310 0.000 2.777 323 T HA -0.035 4.343 4.350 0.047 0.000 0.266 323 T C 1.780 176.724 174.700 0.407 0.000 1.040 323 T CA 1.384 63.709 62.100 0.374 0.000 1.141 323 T CB -0.362 68.728 68.868 0.371 0.000 0.868 323 T HN 0.417 nan 8.240 nan 0.000 0.444 324 I N 0.025 120.771 120.570 0.294 0.000 2.226 324 I HA -0.183 4.015 4.170 0.047 0.000 0.245 324 I C 2.211 178.544 176.117 0.360 0.000 1.100 324 I CA 1.451 62.900 61.300 0.249 0.000 1.374 324 I CB -0.367 37.669 38.000 0.060 0.000 1.057 324 I HN 0.249 nan 8.210 nan 0.000 0.413 325 Y N 0.889 121.335 120.300 0.242 0.000 2.165 325 Y HA -0.333 4.245 4.550 0.046 0.000 0.286 325 Y C 2.478 178.548 175.900 0.282 0.000 1.155 325 Y CA 1.805 60.064 58.100 0.265 0.000 1.164 325 Y CB -0.377 38.253 38.460 0.285 0.000 0.978 325 Y HN 0.306 nan 8.280 nan 0.000 0.513 326 W N 0.424 121.881 121.300 0.262 0.000 2.335 326 W HA -0.286 4.401 4.660 0.045 0.000 0.311 326 W C 0.850 177.296 176.519 -0.122 0.000 1.213 326 W CA 1.759 59.076 57.345 -0.047 0.000 1.274 326 W CB -0.786 28.306 29.460 -0.614 0.000 1.148 326 W HN 0.176 nan 8.180 nan 0.000 0.498 327 F N 1.088 121.186 119.950 0.247 0.000 2.811 327 F HA -0.027 4.529 4.527 0.048 0.000 0.301 327 F C 2.104 177.995 175.800 0.151 0.000 1.151 327 F CA 1.570 59.699 58.000 0.214 0.000 1.412 327 F CB -0.515 38.678 39.000 0.323 0.000 1.113 327 F HN -0.159 nan 8.300 nan 0.000 0.579 328 T N -5.494 109.196 114.554 0.227 0.000 3.429 328 T HA 0.069 4.447 4.350 0.047 0.000 0.212 328 T C 1.733 176.450 174.700 0.028 0.000 0.980 328 T CA 0.583 62.843 62.100 0.265 0.000 1.201 328 T CB -0.714 68.496 68.868 0.570 0.000 1.289 328 T HN -0.183 nan 8.240 nan 0.000 0.346 329 V N 2.417 122.328 119.914 -0.005 0.000 2.392 329 V HA -0.107 4.041 4.120 0.047 0.000 0.249 329 V C 2.827 178.684 176.094 -0.396 0.000 1.059 329 V CA 2.091 64.285 62.300 -0.177 0.000 1.051 329 V CB -0.726 30.647 31.823 -0.751 0.000 0.658 329 V HN 0.490 nan 8.190 nan 0.000 0.455 330 E N -1.122 118.809 120.200 -0.448 0.000 2.099 330 E HA 0.092 4.470 4.350 0.047 0.000 0.191 330 E C 1.112 177.121 176.600 -0.986 0.000 0.962 330 E CA 0.924 56.966 56.400 -0.596 0.000 0.826 330 E CB 0.148 29.601 29.700 -0.412 0.000 0.788 330 E HN 0.651 nan 8.360 nan 0.000 0.461 331 F N 0.117 119.716 119.950 -0.584 0.000 2.815 331 F HA 0.349 4.904 4.527 0.046 0.000 0.335 331 F C 0.806 176.454 175.800 -0.252 0.000 1.179 331 F CA -0.485 57.270 58.000 -0.408 0.000 1.204 331 F CB 1.030 39.786 39.000 -0.407 0.000 1.050 331 F HN -0.165 nan 8.300 nan 0.000 0.510 332 G N 1.216 109.763 108.800 -0.422 0.000 2.467 332 G HA2 0.557 4.545 3.960 0.047 0.000 0.257 332 G HA3 0.557 4.545 3.960 0.047 0.000 0.257 332 G C -0.649 173.898 174.900 -0.589 0.000 1.227 332 G CA -0.234 44.567 45.100 -0.498 0.000 0.835 332 G HN 0.137 nan 8.290 nan 0.000 0.556 333 L N 0.216 121.416 121.223 -0.039 0.000 2.341 333 L HA 0.620 4.988 4.340 0.047 0.000 0.267 333 L C 0.136 177.216 176.870 0.350 0.000 1.009 333 L CA -0.960 53.925 54.840 0.076 0.000 0.819 333 L CB 2.216 44.249 42.059 -0.043 0.000 1.323 333 L HN 0.789 nan 8.230 nan 0.000 0.425 334 C N -0.539 118.912 119.300 0.252 0.000 2.898 334 C HA 0.578 5.066 4.460 0.047 0.000 0.304 334 C C -0.405 174.558 174.990 -0.046 0.000 1.237 334 C CA -1.385 57.677 59.018 0.073 0.000 1.529 334 C CB 1.632 29.289 27.740 -0.139 0.000 2.021 334 C HN 0.790 nan 8.230 nan 0.000 0.474 335 K N 1.105 121.449 120.400 -0.094 0.000 2.237 335 K HA 0.408 4.755 4.320 0.047 0.000 0.270 335 K C -0.415 176.100 176.600 -0.141 0.000 1.015 335 K CA 0.242 56.468 56.287 -0.101 0.000 0.949 335 K CB 0.731 33.177 32.500 -0.090 0.000 0.976 335 K HN 0.816 nan 8.250 nan 0.000 0.472 336 Q N 1.501 121.229 119.800 -0.120 0.000 2.878 336 Q HA 0.236 4.604 4.340 0.047 0.000 0.232 336 Q C -0.092 175.840 176.000 -0.114 0.000 0.893 336 Q CA 0.041 55.767 55.803 -0.128 0.000 0.742 336 Q CB 0.869 29.544 28.738 -0.104 0.000 1.354 336 Q HN 0.886 nan 8.270 nan 0.000 0.466 337 G N 3.100 111.829 108.800 -0.118 0.000 2.536 337 G HA2 -0.311 3.677 3.960 0.047 0.000 0.280 337 G HA3 -0.311 3.677 3.960 0.047 0.000 0.280 337 G C 0.099 174.948 174.900 -0.086 0.000 1.152 337 G CA 0.343 45.381 45.100 -0.102 0.000 0.970 337 G HN 0.647 nan 8.290 nan 0.000 0.549 338 D N 1.000 121.353 120.400 -0.078 0.000 2.340 338 D HA 0.403 5.071 4.640 0.047 0.000 0.217 338 D C 1.016 177.274 176.300 -0.071 0.000 1.081 338 D CA 1.023 54.982 54.000 -0.068 0.000 0.842 338 D CB 0.783 41.547 40.800 -0.060 0.000 0.934 338 D HN 0.348 nan 8.370 nan 0.000 0.511 339 S N -0.353 115.300 115.700 -0.080 0.000 2.768 339 S HA 0.694 5.192 4.470 0.047 0.000 0.300 339 S C -0.539 174.009 174.600 -0.087 0.000 1.122 339 S CA -0.585 57.564 58.200 -0.085 0.000 0.995 339 S CB 1.140 64.285 63.200 -0.091 0.000 1.195 339 S HN -0.067 nan 8.310 nan 0.000 0.547 340 I N 1.800 122.312 120.570 -0.096 0.000 2.533 340 I HA 0.504 4.702 4.170 0.047 0.000 0.290 340 I C -0.724 175.329 176.117 -0.106 0.000 1.056 340 I CA -0.788 60.457 61.300 -0.091 0.000 1.057 340 I CB 1.949 39.896 38.000 -0.088 0.000 1.240 340 I HN 0.417 nan 8.210 nan 0.000 0.423 341 K N 3.606 123.959 120.400 -0.079 0.000 2.444 341 K HA 0.786 5.134 4.320 0.047 0.000 0.252 341 K C -0.908 175.666 176.600 -0.043 0.000 0.993 341 K CA -0.815 55.425 56.287 -0.078 0.000 0.847 341 K CB 2.421 34.890 32.500 -0.051 0.000 1.340 341 K HN 0.622 nan 8.250 nan 0.000 0.446 342 A N 0.849 123.619 122.820 -0.084 0.000 2.304 342 A HA 0.520 4.868 4.320 0.047 0.000 0.301 342 A C -0.213 177.359 177.584 -0.019 0.000 1.132 342 A CA -0.102 51.863 52.037 -0.120 0.000 0.819 342 A CB 0.006 18.873 19.000 -0.222 0.000 1.094 342 A HN 0.876 nan 8.150 nan 0.000 0.492 343 Y N -0.036 120.189 120.300 -0.125 0.000 2.515 343 Y HA 0.450 5.028 4.550 0.047 0.000 0.267 343 Y C 0.817 176.570 175.900 -0.245 0.000 1.058 343 Y CA -0.275 57.756 58.100 -0.114 0.000 1.231 343 Y CB -0.477 38.066 38.460 0.138 0.000 1.350 343 Y HN 0.689 nan 8.280 nan 0.000 0.554 344 G N 1.394 109.767 108.800 -0.712 0.000 2.398 344 G HA2 0.361 4.349 3.960 0.047 0.000 0.246 344 G HA3 0.361 4.349 3.960 0.047 0.000 0.246 344 G C 0.878 175.392 174.900 -0.644 0.000 1.289 344 G CA 0.099 44.765 45.100 -0.722 0.000 0.869 344 G HN 0.646 nan 8.290 nan 0.000 0.543 345 A N 2.260 124.653 122.820 -0.712 0.000 1.972 345 A HA 0.061 4.409 4.320 0.047 0.000 0.219 345 A C 2.536 179.782 177.584 -0.565 0.000 1.169 345 A CA 2.055 53.632 52.037 -0.766 0.000 0.635 345 A CB -0.472 17.669 19.000 -1.432 0.000 0.810 345 A HN 0.945 nan 8.150 nan 0.000 0.446 346 G N -0.608 107.725 108.800 -0.779 0.000 2.448 346 G HA2 -0.003 3.985 3.960 0.047 0.000 0.218 346 G HA3 -0.003 3.985 3.960 0.047 0.000 0.218 346 G C 1.485 175.966 174.900 -0.698 0.000 1.135 346 G CA 0.839 45.401 45.100 -0.897 0.000 0.784 346 G HN 0.433 nan 8.290 nan 0.000 0.543 347 L N -0.312 120.491 121.223 -0.699 0.000 2.102 347 L HA 0.197 4.565 4.340 0.047 0.000 0.202 347 L C 2.634 179.350 176.870 -0.257 0.000 1.076 347 L CA 0.291 54.920 54.840 -0.353 0.000 0.761 347 L CB -0.289 41.558 42.059 -0.353 0.000 0.921 347 L HN 0.116 nan 8.230 nan 0.000 0.444 348 L N -0.263 120.784 121.223 -0.294 0.000 2.456 348 L HA -0.112 4.256 4.340 0.047 0.000 0.224 348 L C 1.977 178.824 176.870 -0.039 0.000 1.148 348 L CA 1.011 55.735 54.840 -0.194 0.000 0.825 348 L CB -0.338 41.525 42.059 -0.326 0.000 0.937 348 L HN 0.348 nan 8.230 nan 0.000 0.450 349 S N -3.410 112.257 115.700 -0.056 0.000 2.602 349 S HA 0.132 4.630 4.470 0.047 0.000 0.240 349 S C 0.529 175.168 174.600 0.065 0.000 0.992 349 S CA -0.514 57.719 58.200 0.054 0.000 0.971 349 S CB 0.524 63.819 63.200 0.158 0.000 0.855 349 S HN 0.114 nan 8.310 nan 0.000 0.481 350 S N 0.788 116.499 115.700 0.017 0.000 2.653 350 S HA 0.449 4.947 4.470 0.047 0.000 0.272 350 S C 0.149 174.762 174.600 0.022 0.000 1.221 350 S CA -0.802 57.438 58.200 0.067 0.000 1.149 350 S CB -0.111 63.148 63.200 0.097 0.000 1.029 350 S HN 0.369 nan 8.310 nan 0.000 0.481 351 F N 4.885 124.785 119.950 -0.083 0.000 2.115 351 F HA -0.017 4.539 4.527 0.048 0.000 0.300 351 F C 1.946 177.682 175.800 -0.108 0.000 1.092 351 F CA 2.523 60.439 58.000 -0.140 0.000 1.245 351 F CB -0.487 38.444 39.000 -0.116 0.000 0.995 351 F HN 0.660 nan 8.300 nan 0.000 0.481 352 G N -0.973 107.883 108.800 0.093 0.000 2.404 352 G HA2 -0.244 3.744 3.960 0.047 0.000 0.214 352 G HA3 -0.244 3.744 3.960 0.047 0.000 0.214 352 G C 1.515 176.216 174.900 -0.331 0.000 1.189 352 G CA 0.642 45.778 45.100 0.059 0.000 0.789 352 G HN 0.447 nan 8.290 nan 0.000 0.533 353 E N -0.385 119.497 120.200 -0.530 0.000 2.204 353 E HA -0.050 4.328 4.350 0.047 0.000 0.194 353 E C 2.341 178.752 176.600 -0.317 0.000 0.989 353 E CA 0.276 56.200 56.400 -0.794 0.000 0.824 353 E CB -0.100 29.322 29.700 -0.464 0.000 0.756 353 E HN 0.293 nan 8.360 nan 0.000 0.477 354 L N 1.061 122.112 121.223 -0.287 0.000 2.083 354 L HA -0.203 4.165 4.340 0.047 0.000 0.209 354 L C 1.960 178.672 176.870 -0.264 0.000 1.083 354 L CA 1.798 56.470 54.840 -0.281 0.000 0.752 354 L CB -0.265 41.596 42.059 -0.329 0.000 0.899 354 L HN 0.129 nan 8.230 nan 0.000 0.433 355 Q N -2.081 117.502 119.800 -0.362 0.000 2.137 355 Q HA -0.209 4.159 4.340 0.047 0.000 0.198 355 Q C 2.131 178.081 176.000 -0.084 0.000 0.960 355 Q CA 1.652 57.303 55.803 -0.253 0.000 0.847 355 Q CB -0.372 28.136 28.738 -0.384 0.000 0.915 355 Q HN 0.659 nan 8.270 nan 0.000 0.448 356 Y N 1.232 121.382 120.300 -0.250 0.000 2.145 356 Y HA -0.299 4.279 4.550 0.047 0.000 0.286 356 Y C 2.489 178.327 175.900 -0.103 0.000 1.145 356 Y CA 1.552 59.551 58.100 -0.169 0.000 1.148 356 Y CB -0.682 37.578 38.460 -0.334 0.000 0.981 356 Y HN 0.373 nan 8.280 nan 0.000 0.507 357 C N 0.248 119.370 119.300 -0.297 0.000 2.409 357 C HA -0.083 4.405 4.460 0.047 0.000 0.284 357 C C 1.911 176.643 174.990 -0.431 0.000 1.354 357 C CA 0.790 59.505 59.018 -0.506 0.000 1.787 357 C CB -1.782 25.523 27.740 -0.725 0.000 1.900 357 C HN 0.594 nan 8.230 nan 0.000 0.520 358 L N 1.958 123.009 121.223 -0.287 0.000 2.910 358 L HA 0.219 4.587 4.340 0.047 0.000 0.252 358 L C 1.157 177.910 176.870 -0.195 0.000 1.195 358 L CA 0.075 54.775 54.840 -0.233 0.000 1.003 358 L CB -0.294 41.627 42.059 -0.230 0.000 1.328 358 L HN 0.534 nan 8.230 nan 0.000 0.540 359 S N -1.423 114.151 115.700 -0.210 0.000 2.745 359 S HA 0.192 4.690 4.470 0.047 0.000 0.292 359 S C 0.878 175.391 174.600 -0.146 0.000 1.127 359 S CA -0.613 57.499 58.200 -0.147 0.000 1.007 359 S CB 1.132 64.269 63.200 -0.104 0.000 1.165 359 S HN 0.352 nan 8.310 nan 0.000 0.544 360 E N -0.139 120.007 120.200 -0.090 0.000 2.502 360 E HA 0.081 4.459 4.350 0.047 0.000 0.194 360 E C 1.265 177.833 176.600 -0.054 0.000 1.062 360 E CA 0.102 56.462 56.400 -0.067 0.000 0.867 360 E CB -0.200 29.477 29.700 -0.038 0.000 0.888 360 E HN 0.555 nan 8.360 nan 0.000 0.510 361 K N 1.318 121.676 120.400 -0.070 0.000 2.007 361 K HA 0.043 4.391 4.320 0.047 0.000 0.206 361 K C -1.154 175.441 176.600 -0.008 0.000 1.047 361 K CA 0.540 56.831 56.287 0.008 0.000 0.937 361 K CB -1.091 31.507 32.500 0.163 0.000 0.718 361 K HN 0.300 nan 8.250 nan 0.000 0.438 362 P HA 0.028 nan 4.420 nan 0.000 0.274 362 P C -0.863 176.431 177.300 -0.011 0.000 1.237 362 P CA -0.086 62.988 63.100 -0.043 0.000 0.793 362 P CB 0.795 32.456 31.700 -0.065 0.000 0.977 363 K N 1.546 121.941 120.400 -0.008 0.000 2.172 363 K HA 0.451 4.798 4.320 0.047 0.000 0.276 363 K C -1.105 175.469 176.600 -0.044 0.000 1.013 363 K CA -0.496 55.770 56.287 -0.035 0.000 0.913 363 K CB 0.002 32.469 32.500 -0.054 0.000 1.055 363 K HN 0.225 nan 8.250 nan 0.000 0.461 364 L N 5.010 126.204 121.223 -0.047 0.000 2.346 364 L HA 0.580 4.948 4.340 0.047 0.000 0.276 364 L C -0.891 175.922 176.870 -0.095 0.000 1.006 364 L CA -0.354 54.455 54.840 -0.053 0.000 0.817 364 L CB 1.427 43.475 42.059 -0.019 0.000 1.272 364 L HN 0.611 nan 8.230 nan 0.000 0.421 365 L N 3.560 124.692 121.223 -0.153 0.000 2.393 365 L HA 0.615 4.983 4.340 0.047 0.000 0.260 365 L C -2.382 174.494 176.870 0.010 0.000 1.002 365 L CA -1.886 52.889 54.840 -0.109 0.000 0.818 365 L CB 2.667 44.602 42.059 -0.207 0.000 1.369 365 L HN 0.348 nan 8.230 nan 0.000 0.412 366 P HA 0.044 nan 4.420 nan 0.000 0.269 366 P C -0.733 176.704 177.300 0.229 0.000 1.209 366 P CA -0.411 62.758 63.100 0.114 0.000 0.776 366 P CB 0.507 32.251 31.700 0.073 0.000 0.876 367 L N 3.331 124.674 121.223 0.200 0.000 2.500 367 L HA 0.111 4.479 4.340 0.047 0.000 0.272 367 L C -0.018 176.899 176.870 0.078 0.000 1.149 367 L CA 1.022 55.968 54.840 0.176 0.000 0.897 367 L CB -0.729 41.408 42.059 0.129 0.000 1.178 367 L HN 0.336 nan 8.230 nan 0.000 0.473 368 E N 4.828 125.032 120.200 0.007 0.000 2.460 368 E HA 0.093 4.471 4.350 0.047 0.000 0.249 368 E C 0.413 176.963 176.600 -0.083 0.000 0.962 368 E CA -0.560 55.840 56.400 0.000 0.000 0.787 368 E CB 1.244 30.973 29.700 0.049 0.000 1.341 368 E HN 0.542 nan 8.360 nan 0.000 0.407 369 L N 1.890 123.074 121.223 -0.065 0.000 2.089 369 L HA -0.252 4.116 4.340 0.047 0.000 0.213 369 L C 2.120 178.956 176.870 -0.057 0.000 1.079 369 L CA 1.734 56.489 54.840 -0.142 0.000 0.758 369 L CB -0.368 41.607 42.059 -0.141 0.000 0.891 369 L HN 0.521 nan 8.230 nan 0.000 0.433 370 E N -0.306 119.949 120.200 0.092 0.000 2.209 370 E HA -0.194 4.184 4.350 0.047 0.000 0.196 370 E C 2.145 178.790 176.600 0.075 0.000 0.993 370 E CA 1.066 57.558 56.400 0.153 0.000 0.819 370 E CB 0.013 29.797 29.700 0.140 0.000 0.745 370 E HN 0.561 nan 8.360 nan 0.000 0.477 371 K N -0.691 119.715 120.400 0.010 0.000 2.190 371 K HA 0.091 4.439 4.320 0.047 0.000 0.202 371 K C 2.260 178.799 176.600 -0.100 0.000 1.045 371 K CA 0.818 57.105 56.287 0.000 0.000 0.976 371 K CB -0.051 32.476 32.500 0.045 0.000 0.849 371 K HN -0.078 nan 8.250 nan 0.000 0.468 372 T N 1.823 116.181 114.554 -0.327 0.000 2.665 372 T HA -0.199 4.179 4.350 0.047 0.000 0.268 372 T C 2.045 176.624 174.700 -0.203 0.000 1.035 372 T CA 1.637 63.346 62.100 -0.651 0.000 1.151 372 T CB -0.367 67.977 68.868 -0.873 0.000 0.862 372 T HN 0.321 nan 8.240 nan 0.000 0.438 373 A N 1.402 124.137 122.820 -0.141 0.000 2.084 373 A HA -0.038 4.310 4.320 0.047 0.000 0.221 373 A C 2.095 179.727 177.584 0.080 0.000 1.161 373 A CA 1.475 53.484 52.037 -0.046 0.000 0.653 373 A CB -0.851 18.055 19.000 -0.157 0.000 0.802 373 A HN 0.797 nan 8.150 nan 0.000 0.457 374 I N -3.874 116.742 120.570 0.076 0.000 4.025 374 I HA 0.292 4.490 4.170 0.047 0.000 0.336 374 I C 0.395 176.589 176.117 0.128 0.000 1.390 374 I CA -0.456 60.901 61.300 0.095 0.000 1.099 374 I CB 0.007 38.048 38.000 0.070 0.000 1.049 374 I HN 0.091 nan 8.210 nan 0.000 0.394 375 Q N 3.053 122.961 119.800 0.179 0.000 2.296 375 Q HA 0.263 4.631 4.340 0.047 0.000 0.262 375 Q C -0.382 175.864 176.000 0.410 0.000 0.981 375 Q CA 0.226 56.179 55.803 0.249 0.000 0.905 375 Q CB 0.595 29.428 28.738 0.158 0.000 1.186 375 Q HN 0.345 nan 8.270 nan 0.000 0.399 376 N N 2.578 121.433 118.700 0.259 0.000 2.467 376 N HA 0.314 5.082 4.740 0.047 0.000 0.262 376 N C -0.952 174.727 175.510 0.281 0.000 1.234 376 N CA 0.150 53.287 53.050 0.144 0.000 0.952 376 N CB 0.673 39.172 38.487 0.020 0.000 1.158 376 N HN 0.653 nan 8.380 nan 0.000 0.463 377 Y N -3.141 117.138 120.300 -0.035 0.000 2.702 377 Y HA 0.493 5.070 4.550 0.046 0.000 0.336 377 Y C -0.999 174.752 175.900 -0.248 0.000 1.203 377 Y CA -1.221 56.811 58.100 -0.114 0.000 1.072 377 Y CB 0.590 38.883 38.460 -0.278 0.000 1.327 377 Y HN 0.464 nan 8.280 nan 0.000 0.456 378 T N -1.308 113.235 114.554 -0.018 0.000 2.906 378 T HA 0.521 4.899 4.350 0.047 0.000 0.295 378 T C -0.190 174.537 174.700 0.044 0.000 1.061 378 T CA -0.238 61.807 62.100 -0.091 0.000 1.000 378 T CB 1.435 70.272 68.868 -0.052 0.000 1.103 378 T HN 1.683 nan 8.240 nan 0.000 0.486 379 V N -0.860 119.074 119.914 0.033 0.000 3.177 379 V HA 0.300 4.448 4.120 0.047 0.000 0.342 379 V C 1.495 177.691 176.094 0.170 0.000 1.379 379 V CA 0.642 63.060 62.300 0.198 0.000 1.191 379 V CB -1.185 30.776 31.823 0.230 0.000 1.167 379 V HN 1.122 nan 8.190 nan 0.000 0.471 380 T N -3.790 110.822 114.554 0.097 0.000 3.040 380 T HA 0.238 4.616 4.350 0.047 0.000 0.252 380 T C 0.721 175.452 174.700 0.052 0.000 1.064 380 T CA 0.465 62.611 62.100 0.076 0.000 1.110 380 T CB 0.486 69.368 68.868 0.023 0.000 0.921 380 T HN 0.473 nan 8.240 nan 0.000 0.480 381 E N -0.305 119.918 120.200 0.037 0.000 2.431 381 E HA 0.469 4.847 4.350 0.047 0.000 0.268 381 E C -1.079 175.575 176.600 0.091 0.000 0.953 381 E CA -1.253 55.122 56.400 -0.041 0.000 0.810 381 E CB 1.479 31.108 29.700 -0.118 0.000 1.369 381 E HN 0.125 nan 8.360 nan 0.000 0.440 382 F N 1.349 121.229 119.950 -0.117 0.000 2.595 382 F HA 0.026 4.580 4.527 0.045 0.000 0.359 382 F C 1.378 177.116 175.800 -0.103 0.000 1.147 382 F CA 0.012 57.909 58.000 -0.171 0.000 1.341 382 F CB 0.012 38.623 39.000 -0.649 0.000 1.104 382 F HN 0.028 nan 8.300 nan 0.000 0.603 383 Q N 4.939 124.820 119.800 0.134 0.000 2.313 383 Q HA 0.111 4.479 4.340 0.047 0.000 0.266 383 Q C -1.448 174.511 176.000 -0.067 0.000 0.989 383 Q CA -1.518 54.235 55.803 -0.084 0.000 0.890 383 Q CB 0.687 29.171 28.738 -0.424 0.000 1.200 383 Q HN 0.319 nan 8.270 nan 0.000 0.396 384 P HA -0.010 nan 4.420 nan 0.000 0.231 384 P C -0.007 177.244 177.300 -0.083 0.000 1.168 384 P CA 0.428 63.556 63.100 0.046 0.000 0.779 384 P CB 0.576 32.308 31.700 0.053 0.000 0.844 385 L N -0.574 120.519 121.223 -0.217 0.000 2.431 385 L HA 0.543 4.911 4.340 0.047 0.000 0.266 385 L C -1.634 175.004 176.870 -0.387 0.000 0.978 385 L CA -1.345 53.335 54.840 -0.266 0.000 0.822 385 L CB 1.707 43.646 42.059 -0.200 0.000 1.310 385 L HN -0.248 nan 8.230 nan 0.000 0.409 386 Y N 3.144 123.384 120.300 -0.100 0.000 2.536 386 Y HA 0.602 5.179 4.550 0.046 0.000 0.347 386 Y C -1.128 174.619 175.900 -0.255 0.000 1.000 386 Y CA -0.508 57.581 58.100 -0.019 0.000 1.051 386 Y CB 2.041 40.518 38.460 0.028 0.000 1.259 386 Y HN 0.455 nan 8.280 nan 0.000 0.468 387 Y N 0.821 121.262 120.300 0.235 0.000 2.342 387 Y HA 0.539 5.117 4.550 0.046 0.000 0.334 387 Y C -0.395 175.594 175.900 0.148 0.000 1.067 387 Y CA -1.046 57.122 58.100 0.114 0.000 1.128 387 Y CB 1.430 39.922 38.460 0.053 0.000 1.200 387 Y HN 0.203 nan 8.280 nan 0.000 0.464 388 V N 3.772 123.815 119.914 0.215 0.000 2.370 388 V HA 0.609 4.757 4.120 0.047 0.000 0.279 388 V C 0.091 176.274 176.094 0.148 0.000 1.029 388 V CA -0.949 61.446 62.300 0.158 0.000 0.870 388 V CB 0.856 32.721 31.823 0.071 0.000 0.984 388 V HN 0.884 nan 8.190 nan 0.000 0.451 389 A N 3.756 126.671 122.820 0.159 0.000 2.331 389 A HA 0.508 4.856 4.320 0.047 0.000 0.283 389 A C 1.088 178.651 177.584 -0.036 0.000 1.142 389 A CA -0.425 51.648 52.037 0.060 0.000 0.812 389 A CB 0.441 19.460 19.000 0.031 0.000 1.074 389 A HN 0.825 nan 8.150 nan 0.000 0.497 390 E N 0.781 120.950 120.200 -0.052 0.000 2.110 390 E HA -0.068 4.310 4.350 0.047 0.000 0.193 390 E C 0.697 177.204 176.600 -0.155 0.000 0.988 390 E CA 1.655 58.007 56.400 -0.081 0.000 0.804 390 E CB -0.129 29.538 29.700 -0.056 0.000 0.745 390 E HN 0.882 nan 8.360 nan 0.000 0.458 391 S N -2.426 113.157 115.700 -0.196 0.000 2.656 391 S HA 0.242 4.740 4.470 0.047 0.000 0.265 391 S C 0.320 174.768 174.600 -0.253 0.000 1.110 391 S CA -0.764 57.245 58.200 -0.318 0.000 0.821 391 S CB -0.460 62.608 63.200 -0.219 0.000 1.099 391 S HN 0.029 nan 8.310 nan 0.000 0.471 392 F N 1.205 120.990 119.950 -0.276 0.000 2.259 392 F HA -0.031 4.524 4.527 0.047 0.000 0.298 392 F C 2.417 178.090 175.800 -0.212 0.000 1.088 392 F CA 0.514 58.299 58.000 -0.357 0.000 1.358 392 F CB -0.205 38.688 39.000 -0.178 0.000 1.040 392 F HN 0.509 nan 8.300 nan 0.000 0.505 393 N N 0.611 119.348 118.700 0.061 0.000 2.142 393 N HA -0.184 4.584 4.740 0.047 0.000 0.186 393 N C 1.389 176.916 175.510 0.028 0.000 1.023 393 N CA 1.562 54.647 53.050 0.058 0.000 0.852 393 N CB -0.630 37.881 38.487 0.039 0.000 0.998 393 N HN 0.288 nan 8.380 nan 0.000 0.424 394 D N 0.602 120.992 120.400 -0.017 0.000 2.117 394 D HA -0.026 4.642 4.640 0.047 0.000 0.197 394 D C 1.809 178.106 176.300 -0.004 0.000 0.987 394 D CA 1.298 55.291 54.000 -0.011 0.000 0.829 394 D CB -0.025 40.755 40.800 -0.033 0.000 0.961 394 D HN 0.220 nan 8.370 nan 0.000 0.460 395 A N 0.490 123.264 122.820 -0.077 0.000 1.933 395 A HA -0.208 4.140 4.320 0.047 0.000 0.218 395 A C 2.123 179.775 177.584 0.114 0.000 1.175 395 A CA 1.736 53.709 52.037 -0.108 0.000 0.628 395 A CB -0.681 17.987 19.000 -0.553 0.000 0.814 395 A HN 0.268 nan 8.150 nan 0.000 0.444 396 K N -0.118 120.386 120.400 0.175 0.000 2.057 396 K HA -0.170 4.178 4.320 0.047 0.000 0.206 396 K C 1.820 178.534 176.600 0.190 0.000 1.050 396 K CA 1.595 58.078 56.287 0.326 0.000 0.935 396 K CB -0.185 32.471 32.500 0.261 0.000 0.715 396 K HN 0.627 nan 8.250 nan 0.000 0.439 397 E N 0.429 120.703 120.200 0.124 0.000 2.106 397 E HA -0.162 4.216 4.350 0.047 0.000 0.192 397 E C 1.971 178.636 176.600 0.109 0.000 0.984 397 E CA 1.075 57.533 56.400 0.096 0.000 0.806 397 E CB 0.100 29.839 29.700 0.066 0.000 0.750 397 E HN 0.288 nan 8.360 nan 0.000 0.458 398 K N 0.473 120.943 120.400 0.117 0.000 2.097 398 K HA -0.092 4.256 4.320 0.047 0.000 0.205 398 K C 2.138 178.848 176.600 0.183 0.000 1.050 398 K CA 0.799 57.164 56.287 0.130 0.000 0.938 398 K CB 0.053 32.616 32.500 0.105 0.000 0.718 398 K HN -0.040 nan 8.250 nan 0.000 0.442 399 V N 1.131 121.168 119.914 0.204 0.000 2.358 399 V HA -0.226 3.922 4.120 0.047 0.000 0.246 399 V C 2.361 178.581 176.094 0.210 0.000 1.047 399 V CA 1.612 64.047 62.300 0.224 0.000 1.035 399 V CB -0.425 31.528 31.823 0.216 0.000 0.658 399 V HN 0.301 nan 8.190 nan 0.000 0.452 400 R N 0.413 121.003 120.500 0.150 0.000 2.091 400 R HA -0.192 4.176 4.340 0.047 0.000 0.238 400 R C 2.206 178.561 176.300 0.092 0.000 1.136 400 R CA 2.038 58.198 56.100 0.100 0.000 0.959 400 R CB -0.270 30.075 30.300 0.076 0.000 0.856 400 R HN 0.542 nan 8.270 nan 0.000 0.437 401 N N -0.002 118.765 118.700 0.111 0.000 2.166 401 N HA -0.189 4.579 4.740 0.047 0.000 0.186 401 N C 1.516 177.089 175.510 0.104 0.000 1.019 401 N CA 1.191 54.294 53.050 0.090 0.000 0.856 401 N CB -0.419 38.126 38.487 0.096 0.000 0.993 401 N HN 0.205 nan 8.380 nan 0.000 0.426 402 F N 1.890 121.864 119.950 0.040 0.000 2.146 402 F HA -0.024 4.531 4.527 0.047 0.000 0.298 402 F C 2.240 178.053 175.800 0.021 0.000 1.096 402 F CA 1.094 59.124 58.000 0.049 0.000 1.275 402 F CB -0.300 38.748 39.000 0.080 0.000 1.008 402 F HN 0.017 nan 8.300 nan 0.000 0.480 403 A N 0.399 123.294 122.820 0.125 0.000 1.978 403 A HA -0.121 4.227 4.320 0.047 0.000 0.220 403 A C 2.346 179.837 177.584 -0.155 0.000 1.170 403 A CA 1.678 53.710 52.037 -0.009 0.000 0.636 403 A CB -1.523 17.494 19.000 0.028 0.000 0.810 403 A HN 0.482 nan 8.150 nan 0.000 0.448 404 A N -0.452 122.295 122.820 -0.123 0.000 2.067 404 A HA -0.031 4.317 4.320 0.047 0.000 0.219 404 A C 2.255 179.714 177.584 -0.210 0.000 1.158 404 A CA 2.121 54.072 52.037 -0.144 0.000 0.661 404 A CB -1.065 17.886 19.000 -0.083 0.000 0.801 404 A HN 0.807 nan 8.150 nan 0.000 0.452 405 T N -2.307 112.073 114.554 -0.290 0.000 3.100 405 T HA 0.279 4.657 4.350 0.047 0.000 0.253 405 T C 0.586 174.995 174.700 -0.484 0.000 1.118 405 T CA -0.091 61.806 62.100 -0.339 0.000 1.058 405 T CB -0.530 68.115 68.868 -0.373 0.000 0.953 405 T HN 0.287 nan 8.240 nan 0.000 0.515 406 I N 2.968 123.205 120.570 -0.556 0.000 2.452 406 I HA 0.245 4.443 4.170 0.047 0.000 0.287 406 I C -2.323 173.440 176.117 -0.589 0.000 1.079 406 I CA -2.532 58.303 61.300 -0.776 0.000 1.387 406 I CB 0.839 38.513 38.000 -0.544 0.000 1.404 406 I HN -0.059 nan 8.210 nan 0.000 0.522 407 P HA 0.135 nan 4.420 nan 0.000 0.263 407 P C -0.886 176.235 177.300 -0.298 0.000 1.276 407 P CA 0.333 63.224 63.100 -0.349 0.000 0.986 407 P CB 0.104 31.655 31.700 -0.248 0.000 1.105 408 R N 4.639 124.946 120.500 -0.322 0.000 2.538 408 R HA 0.256 4.624 4.340 0.047 0.000 0.292 408 R C -1.993 174.118 176.300 -0.314 0.000 1.008 408 R CA -1.601 54.241 56.100 -0.430 0.000 0.896 408 R CB 2.042 31.865 30.300 -0.794 0.000 1.187 408 R HN 0.246 nan 8.270 nan 0.000 0.440 409 P HA 0.009 nan 4.420 nan 0.000 0.263 409 P C -0.949 176.514 177.300 0.271 0.000 1.386 409 P CA 0.481 63.654 63.100 0.121 0.000 0.797 409 P CB -0.143 31.685 31.700 0.213 0.000 1.381 410 F N -3.920 116.018 119.950 -0.020 0.000 2.877 410 F HA 0.670 5.224 4.527 0.046 0.000 0.319 410 F C -1.311 174.468 175.800 -0.035 0.000 1.174 410 F CA -1.582 56.412 58.000 -0.011 0.000 0.903 410 F CB 0.468 39.483 39.000 0.024 0.000 1.357 410 F HN -0.293 nan 8.300 nan 0.000 0.472 411 S N 0.663 116.452 115.700 0.148 0.000 2.536 411 S HA 0.880 5.378 4.470 0.047 0.000 0.298 411 S C -1.237 173.458 174.600 0.159 0.000 1.083 411 S CA -0.212 58.005 58.200 0.029 0.000 0.995 411 S CB 1.486 64.698 63.200 0.020 0.000 1.058 411 S HN 1.576 nan 8.310 nan 0.000 0.488 412 V N 2.162 122.119 119.914 0.071 0.000 2.960 412 V HA 0.853 5.001 4.120 0.047 0.000 0.315 412 V C -0.551 175.568 176.094 0.041 0.000 1.087 412 V CA -0.978 61.382 62.300 0.100 0.000 0.982 412 V CB 1.760 33.627 31.823 0.072 0.000 1.039 412 V HN 1.022 nan 8.190 nan 0.000 0.437 413 R N 1.462 121.992 120.500 0.049 0.000 2.643 413 R HA 0.469 4.837 4.340 0.047 0.000 0.269 413 R C -2.426 173.905 176.300 0.053 0.000 1.037 413 R CA -0.650 55.472 56.100 0.036 0.000 0.894 413 R CB 2.438 32.755 30.300 0.028 0.000 1.238 413 R HN 0.924 nan 8.270 nan 0.000 0.459 414 Y N 2.025 122.258 120.300 -0.111 0.000 2.330 414 Y HA 0.316 4.894 4.550 0.047 0.000 0.336 414 Y C -0.895 174.954 175.900 -0.085 0.000 1.036 414 Y CA -0.850 57.155 58.100 -0.159 0.000 1.125 414 Y CB 1.494 39.803 38.460 -0.251 0.000 1.194 414 Y HN 0.562 nan 8.280 nan 0.000 0.469 415 D N 8.426 128.414 120.400 -0.687 0.000 2.454 415 D HA 0.308 4.976 4.640 0.047 0.000 0.225 415 D C -1.996 173.816 176.300 -0.814 0.000 1.081 415 D CA -2.656 51.047 54.000 -0.494 0.000 0.864 415 D CB 1.653 42.324 40.800 -0.216 0.000 1.040 415 D HN 0.343 nan 8.370 nan 0.000 0.517 416 P HA -0.160 nan 4.420 nan 0.000 0.222 416 P C 1.014 178.121 177.300 -0.322 0.000 1.147 416 P CA 0.837 63.652 63.100 -0.475 0.000 0.790 416 P CB 0.151 31.681 31.700 -0.284 0.000 0.780 417 Y N 1.315 121.509 120.300 -0.177 0.000 2.224 417 Y HA -0.127 4.452 4.550 0.047 0.000 0.289 417 Y C 2.503 178.347 175.900 -0.093 0.000 1.146 417 Y CA 2.088 60.127 58.100 -0.102 0.000 1.182 417 Y CB -0.909 37.500 38.460 -0.086 0.000 0.983 417 Y HN 0.120 nan 8.280 nan 0.000 0.524 418 T N -3.879 110.685 114.554 0.017 0.000 3.040 418 T HA 0.119 4.497 4.350 0.047 0.000 0.266 418 T C 0.348 175.026 174.700 -0.036 0.000 1.005 418 T CA -0.119 61.979 62.100 -0.003 0.000 0.906 418 T CB 0.041 68.905 68.868 -0.007 0.000 1.082 418 T HN 0.304 nan 8.240 nan 0.000 0.531 419 Q N 0.793 120.509 119.800 -0.140 0.000 2.451 419 Q HA -0.174 4.194 4.340 0.047 0.000 0.305 419 Q C -0.453 175.628 176.000 0.134 0.000 1.345 419 Q CA 0.512 56.303 55.803 -0.020 0.000 0.854 419 Q CB -1.277 27.559 28.738 0.164 0.000 1.162 419 Q HN 0.628 nan 8.270 nan 0.000 0.440 420 R N 0.085 120.549 120.500 -0.060 0.000 2.795 420 R HA 0.570 4.938 4.340 0.047 0.000 0.275 420 R C -0.387 175.941 176.300 0.047 0.000 0.981 420 R CA -1.139 55.017 56.100 0.092 0.000 0.917 420 R CB 1.379 31.696 30.300 0.029 0.000 1.202 420 R HN 0.043 nan 8.270 nan 0.000 0.469 421 I N 2.628 123.281 120.570 0.138 0.000 2.325 421 I HA 0.140 4.338 4.170 0.047 0.000 0.291 421 I C 0.098 176.259 176.117 0.074 0.000 1.019 421 I CA -0.269 61.090 61.300 0.099 0.000 1.302 421 I CB 1.310 39.388 38.000 0.130 0.000 1.401 421 I HN 0.362 nan 8.210 nan 0.000 0.485 422 E N 6.181 126.410 120.200 0.048 0.000 2.130 422 E HA 0.253 4.631 4.350 0.047 0.000 0.284 422 E C -0.633 176.016 176.600 0.082 0.000 1.018 422 E CA -0.460 55.966 56.400 0.043 0.000 0.817 422 E CB 1.932 31.643 29.700 0.018 0.000 1.078 422 E HN 0.200 nan 8.360 nan 0.000 0.396 423 V N 5.659 125.621 119.914 0.081 0.000 2.383 423 V HA 0.315 4.463 4.120 0.047 0.000 0.275 423 V C 0.576 176.724 176.094 0.092 0.000 1.036 423 V CA -0.385 61.985 62.300 0.116 0.000 0.889 423 V CB 0.635 32.478 31.823 0.032 0.000 0.985 423 V HN 0.489 nan 8.190 nan 0.000 0.459 424 L N 0.000 121.307 121.223 0.139 0.000 2.949 424 L HA 0.000 4.368 4.340 0.047 0.000 0.249 424 L CA 0.000 54.902 54.840 0.104 0.000 0.813 424 L CB 0.000 42.104 42.059 0.076 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502