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 2pah_1_A DATA FIRST_RESID 118 DATA SEQUENCE VPWFPRTIQE LDRFANQILX XXXXXDADHP 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 TQRIEVLDNT QQLKILADSI NSEIGILCSA LQKIK 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 0.000 176.214 176.094 0.200 0.000 1.182 118 V CA 0.000 62.411 62.300 0.184 0.000 1.235 118 V CB 0.000 31.952 31.823 0.215 0.000 1.184 119 P HA 0.068 nan 4.420 nan 0.000 0.266 119 P C -0.729 176.766 177.300 0.326 0.000 1.193 119 P CA 0.056 63.317 63.100 0.268 0.000 0.770 119 P CB 0.419 32.274 31.700 0.258 0.000 0.836 120 W N 4.330 125.710 121.300 0.133 0.000 2.272 120 W HA 0.458 5.116 4.660 -0.005 0.000 0.318 120 W C -1.001 175.627 176.519 0.182 0.000 1.255 120 W CA -0.287 57.087 57.345 0.048 0.000 1.200 120 W CB 0.273 29.735 29.460 0.003 0.000 1.170 120 W HN 0.337 nan 8.180 nan 0.000 0.549 121 F N 5.071 124.462 119.950 -0.930 0.000 2.599 121 F HA 0.697 5.223 4.527 -0.002 0.000 0.311 121 F C -2.593 172.373 175.800 -1.390 0.000 1.076 121 F CA -3.700 53.778 58.000 -0.871 0.000 0.937 121 F CB 0.495 39.334 39.000 -0.269 0.000 1.282 121 F HN 0.110 nan 8.300 nan 0.000 0.460 122 P HA 0.194 nan 4.420 nan 0.000 0.271 122 P C -0.198 177.170 177.300 0.114 0.000 1.220 122 P CA -0.191 62.690 63.100 -0.365 0.000 0.768 122 P CB 1.256 32.863 31.700 -0.156 0.000 0.848 123 R N 1.159 121.660 120.500 0.001 0.000 2.156 123 R HA 0.147 4.485 4.340 -0.004 0.000 0.207 123 R C 0.658 177.138 176.300 0.300 0.000 1.040 123 R CA 0.868 57.060 56.100 0.154 0.000 1.013 123 R CB -0.433 29.862 30.300 -0.008 0.000 0.931 123 R HN 0.454 nan 8.270 nan 0.000 0.465 124 T N 0.621 115.270 114.554 0.159 0.000 2.940 124 T HA 0.310 4.658 4.350 -0.004 0.000 0.288 124 T C 1.243 175.805 174.700 -0.230 0.000 1.033 124 T CA -0.626 61.543 62.100 0.114 0.000 1.033 124 T CB 2.354 71.225 68.868 0.005 0.000 1.079 124 T HN -0.049 nan 8.240 nan 0.000 0.496 125 I N 0.943 121.360 120.570 -0.255 0.000 2.493 125 I HA -0.187 3.981 4.170 -0.004 0.000 0.254 125 I C 1.897 177.588 176.117 -0.710 0.000 1.160 125 I CA 1.532 62.413 61.300 -0.697 0.000 1.445 125 I CB 0.108 37.931 38.000 -0.295 0.000 1.086 125 I HN 0.627 nan 8.210 nan 0.000 0.433 126 Q N 0.342 119.845 119.800 -0.496 0.000 2.435 126 Q HA -0.076 4.261 4.340 -0.004 0.000 0.207 126 Q C 1.539 177.394 176.000 -0.242 0.000 0.956 126 Q CA 0.651 56.234 55.803 -0.366 0.000 0.917 126 Q CB 0.003 28.638 28.738 -0.171 0.000 0.997 126 Q HN 0.516 nan 8.270 nan 0.000 0.497 127 E N 0.253 120.296 120.200 -0.261 0.000 2.511 127 E HA -0.041 4.307 4.350 -0.004 0.000 0.196 127 E C 0.917 177.360 176.600 -0.263 0.000 1.066 127 E CA 0.274 56.581 56.400 -0.155 0.000 0.871 127 E CB 0.096 29.766 29.700 -0.049 0.000 0.863 127 E HN 0.435 nan 8.360 nan 0.000 0.520 128 L N 0.841 121.816 121.223 -0.414 0.000 2.610 128 L HA -0.055 4.283 4.340 -0.004 0.000 0.232 128 L C 1.097 177.799 176.870 -0.279 0.000 1.149 128 L CA 0.190 54.691 54.840 -0.564 0.000 0.872 128 L CB -0.066 41.807 42.059 -0.309 0.000 0.992 128 L HN -0.058 nan 8.230 nan 0.000 0.447 129 D N 0.361 120.666 120.400 -0.159 0.000 2.371 129 D HA -0.075 4.562 4.640 -0.004 0.000 0.221 129 D C 2.084 178.370 176.300 -0.022 0.000 0.986 129 D CA 0.649 54.625 54.000 -0.040 0.000 0.899 129 D CB 0.121 40.892 40.800 -0.048 0.000 0.902 129 D HN 0.276 nan 8.370 nan 0.000 0.530 130 R N -0.775 119.662 120.500 -0.105 0.000 2.210 130 R HA 0.117 4.455 4.340 -0.004 0.000 0.203 130 R C 1.999 178.372 176.300 0.122 0.000 1.010 130 R CA 0.158 56.218 56.100 -0.066 0.000 1.008 130 R CB 0.020 30.203 30.300 -0.195 0.000 0.923 130 R HN 0.262 nan 8.270 nan 0.000 0.469 131 F N 0.593 120.604 119.950 0.101 0.000 2.146 131 F HA -0.040 4.485 4.527 -0.003 0.000 0.298 131 F C 1.574 177.436 175.800 0.103 0.000 1.096 131 F CA 0.103 58.156 58.000 0.088 0.000 1.275 131 F CB 0.113 39.158 39.000 0.075 0.000 1.008 131 F HN 0.004 nan 8.300 nan 0.000 0.480 132 A N 0.244 123.267 122.820 0.338 0.000 3.290 132 A HA 0.168 4.486 4.320 -0.004 0.000 0.297 132 A C 0.757 178.505 177.584 0.273 0.000 1.285 132 A CA -0.309 51.908 52.037 0.299 0.000 1.060 132 A CB -0.658 18.497 19.000 0.257 0.000 1.114 132 A HN 0.257 nan 8.150 nan 0.000 0.601 133 N N 0.766 119.590 118.700 0.207 0.000 2.006 133 N HA -0.170 4.568 4.740 -0.004 0.000 0.196 133 N C 1.361 176.934 175.510 0.106 0.000 1.057 133 N CA 2.549 55.665 53.050 0.109 0.000 0.853 133 N CB 0.062 38.574 38.487 0.042 0.000 1.051 133 N HN 0.608 nan 8.380 nan 0.000 0.423 134 Q N -2.467 117.354 119.800 0.036 0.000 7.952 134 Q HA 0.036 4.374 4.340 -0.004 0.000 0.369 134 Q C -0.762 175.038 176.000 -0.332 0.000 0.944 134 Q CA 0.852 56.489 55.803 -0.277 0.000 0.540 134 Q CB -1.035 27.617 28.738 -0.144 0.000 0.156 134 Q HN 0.283 nan 8.270 nan 0.000 0.899 135 I N 2.482 122.959 120.570 -0.154 0.000 3.110 135 I HA 0.480 4.648 4.170 -0.004 0.000 0.314 135 I C 0.425 176.498 176.117 -0.074 0.000 1.020 135 I CA -0.695 60.531 61.300 -0.123 0.000 1.169 135 I CB 0.334 38.283 38.000 -0.085 0.000 1.437 135 I HN 0.352 nan 8.210 nan 0.000 0.595 144 A N 3.353 125.502 122.820 -1.117 0.000 1.968 144 A HA -0.326 3.992 4.320 -0.004 0.000 0.227 144 A C 1.694 179.100 177.584 -0.298 0.000 1.381 144 A CA 2.678 54.095 52.037 -1.033 0.000 0.697 144 A CB -0.563 18.111 19.000 -0.543 0.000 0.836 144 A HN 0.734 nan 8.150 nan 0.000 0.497 145 D N -1.269 119.048 120.400 -0.138 0.000 2.309 145 D HA -0.180 4.457 4.640 -0.004 0.000 0.212 145 D C 0.813 177.183 176.300 0.117 0.000 0.968 145 D CA 0.838 54.844 54.000 0.011 0.000 0.882 145 D CB -0.806 40.008 40.800 0.025 0.000 0.918 145 D HN 0.667 nan 8.370 nan 0.000 0.503 146 H N 2.694 121.783 119.070 0.031 0.000 2.899 146 H HA 0.137 4.691 4.556 -0.004 0.000 0.303 146 H C -2.190 173.256 175.328 0.198 0.000 1.042 146 H CA -1.537 54.595 56.048 0.140 0.000 1.479 146 H CB 0.895 30.737 29.762 0.133 0.000 1.493 146 H HN -0.013 nan 8.280 nan 0.000 0.534 147 P HA 0.103 nan 4.420 nan 0.000 0.271 147 P C 0.660 178.092 177.300 0.220 0.000 1.233 147 P CA 0.761 63.951 63.100 0.149 0.000 0.764 147 P CB 0.589 32.368 31.700 0.132 0.000 0.825 148 G N 3.108 111.956 108.800 0.079 0.000 2.184 148 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.206 148 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.206 148 G C 0.407 175.436 174.900 0.215 0.000 0.995 148 G CA 0.022 45.003 45.100 -0.198 0.000 0.651 148 G HN 0.465 nan 8.290 nan 0.000 0.511 149 F N 1.679 121.725 119.950 0.161 0.000 2.216 149 F HA 0.159 4.683 4.527 -0.004 0.000 0.300 149 F C 2.211 178.028 175.800 0.029 0.000 1.085 149 F CA 2.102 60.147 58.000 0.076 0.000 1.326 149 F CB 0.035 39.092 39.000 0.094 0.000 1.027 149 F HN 0.227 nan 8.300 nan 0.000 0.497 150 K N -0.517 119.895 120.400 0.019 0.000 2.426 150 K HA -0.032 4.285 4.320 -0.004 0.000 0.193 150 K C 0.119 176.672 176.600 -0.079 0.000 1.028 150 K CA 0.201 56.441 56.287 -0.079 0.000 1.047 150 K CB -0.152 32.376 32.500 0.047 0.000 0.821 150 K HN 0.099 nan 8.250 nan 0.000 0.513 151 D N 1.942 122.309 120.400 -0.054 0.000 2.365 151 D HA 0.073 4.711 4.640 -0.004 0.000 0.237 151 D C -1.945 174.349 176.300 -0.010 0.000 1.190 151 D CA -2.308 51.691 54.000 -0.003 0.000 0.867 151 D CB 1.559 42.374 40.800 0.024 0.000 1.050 151 D HN -0.114 nan 8.370 nan 0.000 0.491 152 P HA -0.115 nan 4.420 nan 0.000 0.218 152 P C 1.523 178.810 177.300 -0.022 0.000 1.149 152 P CA 0.341 63.410 63.100 -0.051 0.000 0.817 152 P CB 0.557 32.229 31.700 -0.046 0.000 0.785 153 V N -0.892 119.043 119.914 0.034 0.000 2.249 153 V HA -0.238 3.880 4.120 -0.004 0.000 0.239 153 V C 2.338 178.484 176.094 0.087 0.000 1.038 153 V CA 1.617 63.949 62.300 0.053 0.000 1.005 153 V CB -1.559 30.317 31.823 0.087 0.000 0.646 153 V HN -0.024 nan 8.190 nan 0.000 0.455 154 Y N 1.379 121.709 120.300 0.050 0.000 2.173 154 Y HA -0.331 4.217 4.550 -0.003 0.000 0.282 154 Y C 2.667 178.585 175.900 0.031 0.000 1.192 154 Y CA 2.348 60.507 58.100 0.099 0.000 1.176 154 Y CB -0.429 38.150 38.460 0.198 0.000 0.969 154 Y HN 0.094 nan 8.280 nan 0.000 0.519 155 R N 0.087 120.506 120.500 -0.135 0.000 2.088 155 R HA -0.189 4.149 4.340 -0.004 0.000 0.232 155 R C 2.437 178.597 176.300 -0.232 0.000 1.136 155 R CA 1.747 57.688 56.100 -0.265 0.000 0.926 155 R CB -0.820 29.371 30.300 -0.181 0.000 0.837 155 R HN 0.424 nan 8.270 nan 0.000 0.429 156 A N 0.514 123.246 122.820 -0.147 0.000 2.125 156 A HA -0.176 4.141 4.320 -0.004 0.000 0.219 156 A C 2.046 179.535 177.584 -0.158 0.000 1.156 156 A CA 1.516 53.475 52.037 -0.131 0.000 0.671 156 A CB -0.421 18.521 19.000 -0.096 0.000 0.794 156 A HN 0.344 nan 8.150 nan 0.000 0.459 157 R N 0.011 120.414 120.500 -0.162 0.000 2.062 157 R HA 0.002 4.340 4.340 -0.004 0.000 0.229 157 R C 2.182 178.336 176.300 -0.244 0.000 1.128 157 R CA 1.738 57.711 56.100 -0.211 0.000 0.960 157 R CB -0.456 29.811 30.300 -0.055 0.000 0.855 157 R HN 0.424 nan 8.270 nan 0.000 0.432 158 R N 0.183 120.569 120.500 -0.191 0.000 2.237 158 R HA -0.055 4.283 4.340 -0.004 0.000 0.219 158 R C 1.785 178.022 176.300 -0.104 0.000 1.080 158 R CA 1.390 57.423 56.100 -0.111 0.000 0.995 158 R CB -0.032 29.975 30.300 -0.488 0.000 0.875 158 R HN 0.174 nan 8.270 nan 0.000 0.462 159 K N -0.245 120.072 120.400 -0.139 0.000 2.314 159 K HA -0.087 4.230 4.320 -0.004 0.000 0.198 159 K C 1.851 178.416 176.600 -0.058 0.000 1.045 159 K CA 0.631 56.873 56.287 -0.076 0.000 0.988 159 K CB 0.215 32.666 32.500 -0.081 0.000 0.783 159 K HN 0.155 nan 8.250 nan 0.000 0.484 160 Q N -0.280 119.429 119.800 -0.152 0.000 2.083 160 Q HA -0.095 4.243 4.340 -0.004 0.000 0.198 160 Q C 1.577 177.475 176.000 -0.170 0.000 0.969 160 Q CA 1.483 57.157 55.803 -0.216 0.000 0.838 160 Q CB -0.061 28.436 28.738 -0.401 0.000 0.900 160 Q HN 0.322 nan 8.270 nan 0.000 0.436 161 F N 0.183 120.102 119.950 -0.050 0.000 2.075 161 F HA -0.192 4.333 4.527 -0.004 0.000 0.297 161 F C 2.466 178.240 175.800 -0.044 0.000 1.113 161 F CA 0.689 58.675 58.000 -0.024 0.000 1.218 161 F CB -0.360 38.678 39.000 0.063 0.000 0.984 161 F HN 0.205 nan 8.300 nan 0.000 0.472 162 A N -0.058 122.836 122.820 0.124 0.000 1.917 162 A HA -0.255 4.063 4.320 -0.004 0.000 0.219 162 A C 1.993 179.469 177.584 -0.179 0.000 1.182 162 A CA 2.219 54.200 52.037 -0.094 0.000 0.633 162 A CB -0.978 17.991 19.000 -0.053 0.000 0.819 162 A HN 0.358 nan 8.150 nan 0.000 0.448 163 D N -0.280 120.161 120.400 0.067 0.000 2.149 163 D HA -0.140 4.498 4.640 -0.004 0.000 0.198 163 D C 1.890 178.257 176.300 0.111 0.000 0.990 163 D CA 1.406 55.521 54.000 0.193 0.000 0.839 163 D CB -0.201 40.671 40.800 0.120 0.000 0.948 163 D HN 0.552 nan 8.370 nan 0.000 0.460 164 I N 1.410 122.014 120.570 0.056 0.000 2.163 164 I HA -0.296 3.871 4.170 -0.004 0.000 0.243 164 I C 2.661 178.825 176.117 0.077 0.000 1.085 164 I CA 1.077 62.419 61.300 0.070 0.000 1.347 164 I CB -0.237 37.808 38.000 0.075 0.000 1.044 164 I HN -0.071 nan 8.210 nan 0.000 0.408 165 A N 0.418 123.226 122.820 -0.021 0.000 1.865 165 A HA -0.252 4.066 4.320 -0.004 0.000 0.217 165 A C 2.199 179.804 177.584 0.035 0.000 1.191 165 A CA 1.614 53.617 52.037 -0.057 0.000 0.623 165 A CB -1.328 17.526 19.000 -0.243 0.000 0.826 165 A HN 0.466 nan 8.150 nan 0.000 0.444 166 Y N 0.346 120.711 120.300 0.109 0.000 2.315 166 Y HA -0.197 4.351 4.550 -0.004 0.000 0.288 166 Y C 2.158 178.105 175.900 0.078 0.000 1.154 166 Y CA 1.029 59.179 58.100 0.084 0.000 1.229 166 Y CB -0.125 38.367 38.460 0.052 0.000 0.980 166 Y HN 0.359 nan 8.280 nan 0.000 0.540 167 N N -1.192 117.642 118.700 0.225 0.000 2.373 167 N HA -0.089 4.649 4.740 -0.004 0.000 0.181 167 N C -0.301 175.288 175.510 0.131 0.000 1.082 167 N CA 0.167 53.305 53.050 0.147 0.000 0.885 167 N CB -0.076 38.480 38.487 0.116 0.000 0.977 167 N HN 0.245 nan 8.380 nan 0.000 0.462 168 Y N 2.062 122.393 120.300 0.051 0.000 2.436 168 Y HA 0.220 4.768 4.550 -0.003 0.000 0.336 168 Y C -0.071 175.853 175.900 0.039 0.000 1.049 168 Y CA -0.314 57.805 58.100 0.032 0.000 1.294 168 Y CB 0.221 38.691 38.460 0.017 0.000 1.179 168 Y HN -0.238 nan 8.280 nan 0.000 0.520 169 R N 3.728 123.815 120.500 -0.689 0.000 2.637 169 R HA 0.243 4.580 4.340 -0.004 0.000 0.291 169 R C -1.160 174.696 176.300 -0.740 0.000 0.963 169 R CA -1.069 54.742 56.100 -0.483 0.000 0.901 169 R CB 0.584 30.743 30.300 -0.236 0.000 1.160 169 R HN 0.833 nan 8.270 nan 0.000 0.457 170 H N 0.518 119.324 119.070 -0.440 0.000 3.016 170 H HA 0.199 4.752 4.556 -0.004 0.000 0.345 170 H C 1.303 176.505 175.328 -0.211 0.000 1.066 170 H CA 2.409 58.299 56.048 -0.264 0.000 1.390 170 H CB 0.492 30.183 29.762 -0.119 0.000 1.344 170 H HN 0.733 nan 8.280 nan 0.000 0.605 171 G N 2.765 111.068 108.800 -0.828 0.000 2.358 171 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.224 171 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.224 171 G C 0.080 174.835 174.900 -0.242 0.000 1.073 171 G CA 0.282 45.092 45.100 -0.483 0.000 0.635 171 G HN 0.970 nan 8.290 nan 0.000 0.509 172 Q N 1.963 121.627 119.800 -0.226 0.000 2.259 172 Q HA 0.616 4.954 4.340 -0.004 0.000 0.246 172 Q C -2.609 173.440 176.000 0.082 0.000 0.920 172 Q CA -1.879 53.870 55.803 -0.089 0.000 0.895 172 Q CB 1.858 30.526 28.738 -0.117 0.000 1.220 172 Q HN 0.320 nan 8.270 nan 0.000 0.439 173 P HA 0.087 nan 4.420 nan 0.000 0.268 173 P C -0.298 177.127 177.300 0.207 0.000 1.205 173 P CA 0.063 63.239 63.100 0.127 0.000 0.771 173 P CB 0.530 32.268 31.700 0.065 0.000 0.858 174 I N 4.712 125.349 120.570 0.111 0.000 2.662 174 I HA 0.038 4.206 4.170 -0.004 0.000 0.285 174 I C -1.487 174.643 176.117 0.021 0.000 1.161 174 I CA -1.689 59.589 61.300 -0.037 0.000 1.415 174 I CB -0.417 37.471 38.000 -0.187 0.000 1.385 174 I HN 0.198 nan 8.210 nan 0.000 0.552 175 P HA 0.066 nan 4.420 nan 0.000 0.266 175 P C -0.605 176.715 177.300 0.034 0.000 1.195 175 P CA 0.092 63.221 63.100 0.049 0.000 0.768 175 P CB 0.492 32.228 31.700 0.060 0.000 0.838 176 R N 1.056 121.577 120.500 0.035 0.000 2.528 176 R HA 0.607 4.944 4.340 -0.004 0.000 0.271 176 R C -0.357 175.965 176.300 0.035 0.000 1.056 176 R CA -0.940 55.187 56.100 0.045 0.000 1.117 176 R CB 0.877 31.200 30.300 0.038 0.000 1.085 176 R HN 0.259 nan 8.270 nan 0.000 0.530 177 V N 0.885 120.833 119.914 0.057 0.000 2.876 177 V HA 0.167 4.285 4.120 -0.004 0.000 0.312 177 V C -0.519 175.563 176.094 -0.021 0.000 1.085 177 V CA -0.778 61.495 62.300 -0.045 0.000 0.945 177 V CB 2.023 33.750 31.823 -0.161 0.000 1.017 177 V HN 0.739 nan 8.190 nan 0.000 0.428 178 E N 2.650 122.808 120.200 -0.070 0.000 1.924 178 E HA 0.310 4.657 4.350 -0.004 0.000 0.261 178 E C -1.140 175.453 176.600 -0.012 0.000 1.088 178 E CA -0.323 56.079 56.400 0.003 0.000 0.909 178 E CB 0.254 29.945 29.700 -0.014 0.000 1.112 178 E HN 0.589 nan 8.360 nan 0.000 0.425 179 Y N 2.224 122.536 120.300 0.020 0.000 2.578 179 Y HA -0.026 4.522 4.550 -0.004 0.000 0.339 179 Y C 1.011 176.927 175.900 0.028 0.000 1.231 179 Y CA 0.119 58.247 58.100 0.047 0.000 1.461 179 Y CB 0.528 38.981 38.460 -0.013 0.000 1.323 179 Y HN 0.321 nan 8.280 nan 0.000 0.590 180 M N 1.457 121.169 119.600 0.187 0.000 2.359 180 M HA 0.156 4.634 4.480 -0.004 0.000 0.322 180 M C 0.969 177.336 176.300 0.112 0.000 1.166 180 M CA -0.513 54.857 55.300 0.116 0.000 1.067 180 M CB 1.165 33.822 32.600 0.095 0.000 1.523 180 M HN 0.629 nan 8.290 nan 0.000 0.467 181 E N 0.998 121.240 120.200 0.070 0.000 2.085 181 E HA -0.193 4.155 4.350 -0.004 0.000 0.194 181 E C 1.459 178.092 176.600 0.055 0.000 0.994 181 E CA 1.684 58.115 56.400 0.053 0.000 0.801 181 E CB 0.009 29.728 29.700 0.032 0.000 0.743 181 E HN 0.583 nan 8.360 nan 0.000 0.453 182 E N 0.323 120.555 120.200 0.054 0.000 2.267 182 E HA -0.180 4.168 4.350 -0.004 0.000 0.197 182 E C 1.619 178.249 176.600 0.051 0.000 0.998 182 E CA 1.193 57.613 56.400 0.034 0.000 0.830 182 E CB -0.036 29.681 29.700 0.028 0.000 0.751 182 E HN 0.415 nan 8.360 nan 0.000 0.491 183 E N 0.165 120.430 120.200 0.109 0.000 2.057 183 E HA 0.021 4.369 4.350 -0.004 0.000 0.190 183 E C 1.766 178.458 176.600 0.154 0.000 0.969 183 E CA 0.371 56.868 56.400 0.163 0.000 0.812 183 E CB -0.021 29.843 29.700 0.273 0.000 0.777 183 E HN 0.068 nan 8.360 nan 0.000 0.455 184 K N 1.312 121.785 120.400 0.121 0.000 2.281 184 K HA -0.181 4.137 4.320 -0.004 0.000 0.203 184 K C 2.116 178.792 176.600 0.127 0.000 1.046 184 K CA 0.960 57.305 56.287 0.096 0.000 0.938 184 K CB -0.022 32.499 32.500 0.035 0.000 0.737 184 K HN -0.023 nan 8.250 nan 0.000 0.458 185 K N 0.582 121.033 120.400 0.084 0.000 2.031 185 K HA -0.085 4.233 4.320 -0.004 0.000 0.205 185 K C 1.757 178.394 176.600 0.062 0.000 1.049 185 K CA 1.536 57.854 56.287 0.052 0.000 0.939 185 K CB 0.074 32.587 32.500 0.022 0.000 0.717 185 K HN -0.011 nan 8.250 nan 0.000 0.438 186 T N 0.996 115.598 114.554 0.080 0.000 2.833 186 T HA -0.179 4.169 4.350 -0.004 0.000 0.269 186 T C 1.259 176.038 174.700 0.132 0.000 1.054 186 T CA 1.165 63.312 62.100 0.078 0.000 1.135 186 T CB -0.330 68.583 68.868 0.075 0.000 0.869 186 T HN 0.489 nan 8.240 nan 0.000 0.466 187 W N 2.123 123.416 121.300 -0.012 0.000 2.354 187 W HA -0.080 4.578 4.660 -0.004 0.000 0.315 187 W C 2.251 178.786 176.519 0.026 0.000 1.206 187 W CA 1.167 58.502 57.345 -0.016 0.000 1.290 187 W CB -0.763 28.633 29.460 -0.107 0.000 1.152 187 W HN 0.329 nan 8.180 nan 0.000 0.489 188 G N 0.140 108.927 108.800 -0.021 0.000 2.471 188 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.219 188 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.219 188 G C 1.373 176.230 174.900 -0.072 0.000 1.125 188 G CA 1.425 46.457 45.100 -0.114 0.000 0.775 188 G HN 0.295 nan 8.290 nan 0.000 0.548 189 T N 0.474 114.997 114.554 -0.053 0.000 2.951 189 T HA -0.031 4.316 4.350 -0.004 0.000 0.268 189 T C 2.447 177.086 174.700 -0.101 0.000 1.073 189 T CA 1.125 63.187 62.100 -0.064 0.000 1.134 189 T CB 0.068 68.910 68.868 -0.042 0.000 0.884 189 T HN 0.131 nan 8.240 nan 0.000 0.479 190 V N 0.055 119.901 119.914 -0.113 0.000 2.825 190 V HA 0.147 4.264 4.120 -0.004 0.000 0.246 190 V C 1.787 177.768 176.094 -0.188 0.000 1.068 190 V CA 0.582 62.803 62.300 -0.132 0.000 1.088 190 V CB -0.590 31.181 31.823 -0.087 0.000 0.733 190 V HN 0.403 nan 8.190 nan 0.000 0.468 191 F N 1.256 120.937 119.950 -0.449 0.000 2.365 191 F HA -0.057 4.468 4.527 -0.004 0.000 0.300 191 F C 2.232 177.915 175.800 -0.195 0.000 1.090 191 F CA 1.787 59.531 58.000 -0.427 0.000 1.408 191 F CB 0.099 38.664 39.000 -0.725 0.000 1.060 191 F HN 0.013 nan 8.300 nan 0.000 0.534 192 K N -1.002 119.374 120.400 -0.039 0.000 2.141 192 K HA -0.089 4.228 4.320 -0.004 0.000 0.202 192 K C 2.253 178.757 176.600 -0.160 0.000 1.045 192 K CA 1.264 57.520 56.287 -0.052 0.000 0.971 192 K CB -0.452 32.035 32.500 -0.022 0.000 0.795 192 K HN 0.139 nan 8.250 nan 0.000 0.459 193 T N 0.797 115.225 114.554 -0.210 0.000 2.803 193 T HA -0.074 4.274 4.350 -0.004 0.000 0.269 193 T C 1.709 176.263 174.700 -0.243 0.000 1.052 193 T CA 1.261 63.176 62.100 -0.308 0.000 1.136 193 T CB -0.030 68.569 68.868 -0.448 0.000 0.864 193 T HN 0.199 nan 8.240 nan 0.000 0.467 194 L N -0.297 120.747 121.223 -0.299 0.000 2.298 194 L HA 0.271 4.609 4.340 -0.004 0.000 0.209 194 L C 2.650 179.011 176.870 -0.848 0.000 1.084 194 L CA 0.586 55.109 54.840 -0.529 0.000 0.816 194 L CB -0.361 41.368 42.059 -0.550 0.000 0.967 194 L HN 0.169 nan 8.230 nan 0.000 0.460 195 K N 0.650 120.723 120.400 -0.545 0.000 2.211 195 K HA -0.193 4.124 4.320 -0.004 0.000 0.204 195 K C 2.250 178.697 176.600 -0.256 0.000 1.047 195 K CA 1.660 57.731 56.287 -0.360 0.000 0.935 195 K CB 0.073 32.426 32.500 -0.245 0.000 0.728 195 K HN 0.364 nan 8.250 nan 0.000 0.452 196 S N 0.277 115.832 115.700 -0.242 0.000 2.395 196 S HA -0.054 4.414 4.470 -0.004 0.000 0.225 196 S C 1.702 176.187 174.600 -0.192 0.000 1.027 196 S CA 0.571 58.679 58.200 -0.153 0.000 0.965 196 S CB -0.290 62.853 63.200 -0.095 0.000 0.812 196 S HN 0.322 nan 8.310 nan 0.000 0.482 197 L N -0.362 120.698 121.223 -0.272 0.000 2.612 197 L HA 0.242 4.580 4.340 -0.004 0.000 0.230 197 L C 1.744 178.440 176.870 -0.290 0.000 1.140 197 L CA 0.120 54.794 54.840 -0.276 0.000 0.896 197 L CB -0.532 41.453 42.059 -0.123 0.000 1.065 197 L HN 0.190 nan 8.230 nan 0.000 0.447 198 Y N 1.456 121.579 120.300 -0.295 0.000 2.176 198 Y HA -0.134 4.414 4.550 -0.004 0.000 0.291 198 Y C 2.559 178.278 175.900 -0.301 0.000 1.122 198 Y CA 0.728 58.580 58.100 -0.414 0.000 1.128 198 Y CB -0.396 37.704 38.460 -0.600 0.000 1.005 198 Y HN 0.213 nan 8.280 nan 0.000 0.509 199 K N -1.113 119.261 120.400 -0.043 0.000 2.280 199 K HA -0.084 4.234 4.320 -0.004 0.000 0.202 199 K C 1.424 177.973 176.600 -0.085 0.000 1.047 199 K CA 1.732 57.995 56.287 -0.039 0.000 0.942 199 K CB -0.601 31.888 32.500 -0.018 0.000 0.739 199 K HN 0.182 nan 8.250 nan 0.000 0.457 200 T N 0.851 115.299 114.554 -0.177 0.000 2.815 200 T HA -0.014 4.334 4.350 -0.004 0.000 0.244 200 T C 1.574 176.121 174.700 -0.256 0.000 1.040 200 T CA 0.865 62.787 62.100 -0.296 0.000 1.176 200 T CB -0.250 68.279 68.868 -0.565 0.000 0.880 200 T HN 0.322 nan 8.240 nan 0.000 0.414 201 H N 1.184 120.200 119.070 -0.090 0.000 2.465 201 H HA 0.534 5.087 4.556 -0.004 0.000 0.289 201 H C 1.333 176.591 175.328 -0.117 0.000 1.022 201 H CA 0.159 56.142 56.048 -0.109 0.000 1.340 201 H CB -0.684 28.991 29.762 -0.145 0.000 1.437 201 H HN 0.340 nan 8.280 nan 0.000 0.539 202 A N 1.717 124.517 122.820 -0.033 0.000 2.425 202 A HA 0.225 4.542 4.320 -0.004 0.000 0.242 202 A C 1.033 178.570 177.584 -0.078 0.000 1.077 202 A CA -0.013 51.918 52.037 -0.176 0.000 0.781 202 A CB -0.038 18.646 19.000 -0.526 0.000 1.020 202 A HN 0.579 nan 8.150 nan 0.000 0.494 203 C N 1.465 120.750 119.300 -0.025 0.000 2.595 203 C HA 0.420 4.877 4.460 -0.004 0.000 0.384 203 C C 1.533 176.607 174.990 0.139 0.000 1.289 203 C CA -0.141 58.937 59.018 0.099 0.000 2.372 203 C CB -0.586 27.271 27.740 0.195 0.000 2.593 203 C HN 0.958 nan 8.230 nan 0.000 0.639 204 Y N 2.153 122.490 120.300 0.061 0.000 2.053 204 Y HA -0.160 4.388 4.550 -0.004 0.000 0.277 204 Y C 2.162 178.131 175.900 0.115 0.000 1.159 204 Y CA 2.682 60.823 58.100 0.067 0.000 1.125 204 Y CB -0.823 37.658 38.460 0.035 0.000 0.969 204 Y HN 0.811 nan 8.280 nan 0.000 0.492 205 E N -0.714 119.288 120.200 -0.331 0.000 2.233 205 E HA -0.267 4.081 4.350 -0.004 0.000 0.199 205 E C 1.963 178.419 176.600 -0.241 0.000 1.004 205 E CA 1.813 57.967 56.400 -0.410 0.000 0.819 205 E CB -0.754 28.850 29.700 -0.161 0.000 0.738 205 E HN 0.793 nan 8.360 nan 0.000 0.478 206 Y N 0.927 121.070 120.300 -0.261 0.000 2.176 206 Y HA -0.091 4.456 4.550 -0.004 0.000 0.291 206 Y C 1.788 177.540 175.900 -0.247 0.000 1.122 206 Y CA 1.044 58.962 58.100 -0.303 0.000 1.128 206 Y CB 0.124 38.352 38.460 -0.385 0.000 1.005 206 Y HN 0.008 nan 8.280 nan 0.000 0.509 207 N N -0.510 118.265 118.700 0.124 0.000 2.364 207 N HA -0.237 4.501 4.740 -0.004 0.000 0.183 207 N C 1.709 177.304 175.510 0.140 0.000 1.022 207 N CA 1.450 54.571 53.050 0.119 0.000 0.883 207 N CB -0.563 38.001 38.487 0.128 0.000 0.965 207 N HN 0.625 nan 8.380 nan 0.000 0.438 208 H N 0.260 119.292 119.070 -0.063 0.000 2.343 208 H HA 0.013 4.567 4.556 -0.004 0.000 0.303 208 H C 1.925 177.231 175.328 -0.037 0.000 1.068 208 H CA 0.664 56.667 56.048 -0.074 0.000 1.359 208 H CB 0.073 29.627 29.762 -0.347 0.000 1.402 208 H HN 0.025 nan 8.280 nan 0.000 0.515 209 I N 0.722 121.061 120.570 -0.385 0.000 2.546 209 I HA -0.127 4.040 4.170 -0.004 0.000 0.255 209 I C 2.139 178.154 176.117 -0.171 0.000 1.163 209 I CA 0.637 61.706 61.300 -0.386 0.000 1.457 209 I CB -0.808 36.991 38.000 -0.336 0.000 1.092 209 I HN 0.211 nan 8.210 nan 0.000 0.434 210 F N 2.112 121.892 119.950 -0.283 0.000 2.027 210 F HA -0.242 4.282 4.527 -0.004 0.000 0.297 210 F C -0.346 175.388 175.800 -0.111 0.000 1.129 210 F CA 2.140 60.014 58.000 -0.210 0.000 1.195 210 F CB -1.478 37.481 39.000 -0.067 0.000 0.960 210 F HN 0.121 nan 8.300 nan 0.000 0.485 211 P HA -0.181 nan 4.420 nan 0.000 0.220 211 P C 1.448 178.717 177.300 -0.052 0.000 1.144 211 P CA 1.508 64.613 63.100 0.008 0.000 0.800 211 P CB -0.125 31.610 31.700 0.058 0.000 0.772 212 L N -2.265 118.932 121.223 -0.045 0.000 2.209 212 L HA -0.012 4.326 4.340 -0.004 0.000 0.207 212 L C 2.343 179.201 176.870 -0.020 0.000 1.094 212 L CA 0.699 55.592 54.840 0.089 0.000 0.790 212 L CB -0.610 41.504 42.059 0.092 0.000 0.932 212 L HN -0.067 nan 8.230 nan 0.000 0.447 213 L N -0.483 120.594 121.223 -0.244 0.000 2.072 213 L HA -0.148 4.190 4.340 -0.004 0.000 0.205 213 L C 2.488 179.155 176.870 -0.338 0.000 1.079 213 L CA 1.222 55.758 54.840 -0.507 0.000 0.752 213 L CB -0.308 41.114 42.059 -1.061 0.000 0.906 213 L HN 0.254 nan 8.230 nan 0.000 0.436 214 E N 0.117 120.149 120.200 -0.281 0.000 2.047 214 E HA -0.268 4.080 4.350 -0.004 0.000 0.191 214 E C 2.016 178.549 176.600 -0.112 0.000 0.987 214 E CA 1.084 57.444 56.400 -0.067 0.000 0.799 214 E CB -0.067 29.593 29.700 -0.067 0.000 0.752 214 E HN 0.286 nan 8.360 nan 0.000 0.449 215 K N -0.471 119.800 120.400 -0.214 0.000 2.439 215 K HA -0.097 4.221 4.320 -0.004 0.000 0.197 215 K C 0.880 177.101 176.600 -0.631 0.000 1.041 215 K CA 0.934 56.979 56.287 -0.403 0.000 0.970 215 K CB 0.251 32.454 32.500 -0.494 0.000 0.773 215 K HN 0.166 nan 8.250 nan 0.000 0.479 216 Y N -2.034 118.115 120.300 -0.251 0.000 2.697 216 Y HA 0.068 4.615 4.550 -0.004 0.000 0.268 216 Y C 1.691 177.429 175.900 -0.269 0.000 1.092 216 Y CA -0.244 57.657 58.100 -0.331 0.000 1.304 216 Y CB 0.399 38.487 38.460 -0.620 0.000 1.446 216 Y HN -0.049 nan 8.280 nan 0.000 0.491 217 C N 1.315 120.559 119.300 -0.093 0.000 2.454 217 C HA 0.419 4.877 4.460 -0.004 0.000 0.321 217 C C 1.500 176.592 174.990 0.170 0.000 1.299 217 C CA 0.459 59.514 59.018 0.062 0.000 1.683 217 C CB -1.496 26.352 27.740 0.180 0.000 1.772 217 C HN 0.855 nan 8.230 nan 0.000 0.596 218 G N 0.921 109.773 108.800 0.086 0.000 2.295 218 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.287 218 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.287 218 G C -0.205 174.749 174.900 0.090 0.000 1.055 218 G CA -0.416 44.709 45.100 0.042 0.000 0.922 218 G HN 0.490 nan 8.290 nan 0.000 0.503 219 F N 1.634 121.571 119.950 -0.022 0.000 2.566 219 F HA 0.435 4.959 4.527 -0.004 0.000 0.349 219 F C 0.928 176.782 175.800 0.090 0.000 1.245 219 F CA -0.242 57.820 58.000 0.104 0.000 1.169 219 F CB 0.243 39.262 39.000 0.032 0.000 1.470 219 F HN 0.379 nan 8.300 nan 0.000 0.634 220 H N 1.878 120.782 119.070 -0.276 0.000 2.930 220 H HA 0.162 4.716 4.556 -0.004 0.000 0.371 220 H C 0.705 175.488 175.328 -0.908 0.000 1.169 220 H CA -0.644 55.069 56.048 -0.557 0.000 1.157 220 H CB 1.687 31.336 29.762 -0.189 0.000 1.789 220 H HN 0.598 nan 8.280 nan 0.000 0.547 221 E N 1.731 121.132 120.200 -1.332 0.000 2.401 221 E HA -0.174 4.174 4.350 -0.004 0.000 0.199 221 E C -0.058 176.311 176.600 -0.385 0.000 1.023 221 E CA 1.584 57.496 56.400 -0.812 0.000 0.859 221 E CB 0.062 29.596 29.700 -0.277 0.000 0.780 221 E HN 0.554 nan 8.360 nan 0.000 0.523 222 D N 0.420 120.449 120.400 -0.619 0.000 2.350 222 D HA 0.066 4.704 4.640 -0.004 0.000 0.213 222 D C -0.102 176.092 176.300 -0.177 0.000 1.031 222 D CA 0.284 54.088 54.000 -0.326 0.000 0.861 222 D CB 0.278 40.866 40.800 -0.353 0.000 0.926 222 D HN 0.119 nan 8.370 nan 0.000 0.520 223 N N 0.654 119.236 118.700 -0.197 0.000 2.336 223 N HA 0.193 4.931 4.740 -0.004 0.000 0.290 223 N C -1.337 173.810 175.510 -0.605 0.000 1.058 223 N CA -0.459 52.425 53.050 -0.278 0.000 0.865 223 N CB 1.536 39.918 38.487 -0.174 0.000 1.581 223 N HN -0.160 nan 8.380 nan 0.000 0.480 224 I N 3.666 123.697 120.570 -0.898 0.000 2.396 224 I HA 0.206 4.374 4.170 -0.004 0.000 0.289 224 I C -1.919 173.581 176.117 -1.028 0.000 1.056 224 I CA -1.747 58.636 61.300 -1.528 0.000 1.365 224 I CB 1.080 38.086 38.000 -1.657 0.000 1.407 224 I HN 0.321 nan 8.210 nan 0.000 0.509 225 P HA 0.010 nan 4.420 nan 0.000 0.268 225 P C -0.919 176.151 177.300 -0.383 0.000 1.204 225 P CA -0.243 62.522 63.100 -0.559 0.000 0.768 225 P CB 0.375 31.708 31.700 -0.611 0.000 0.842 226 Q N 2.599 122.292 119.800 -0.179 0.000 2.279 226 Q HA 0.162 4.499 4.340 -0.004 0.000 0.256 226 Q C 1.468 177.455 176.000 -0.021 0.000 0.937 226 Q CA -0.279 55.484 55.803 -0.067 0.000 0.933 226 Q CB 1.027 29.756 28.738 -0.014 0.000 1.189 226 Q HN 0.486 nan 8.270 nan 0.000 0.417 227 L N 1.240 122.454 121.223 -0.015 0.000 2.051 227 L HA -0.250 4.087 4.340 -0.004 0.000 0.214 227 L C 1.988 178.868 176.870 0.016 0.000 1.076 227 L CA 1.266 56.103 54.840 -0.004 0.000 0.758 227 L CB -0.300 41.730 42.059 -0.047 0.000 0.890 227 L HN 0.622 nan 8.230 nan 0.000 0.433 228 E N 0.366 120.572 120.200 0.010 0.000 2.160 228 E HA -0.211 4.137 4.350 -0.004 0.000 0.195 228 E C 1.715 178.348 176.600 0.055 0.000 0.991 228 E CA 1.250 57.665 56.400 0.025 0.000 0.810 228 E CB -0.106 29.609 29.700 0.026 0.000 0.742 228 E HN 0.493 nan 8.360 nan 0.000 0.466 229 D N -0.543 119.894 120.400 0.060 0.000 2.091 229 D HA -0.097 4.541 4.640 -0.004 0.000 0.199 229 D C 2.171 178.563 176.300 0.155 0.000 0.980 229 D CA 1.023 55.074 54.000 0.085 0.000 0.831 229 D CB -0.384 40.451 40.800 0.058 0.000 0.987 229 D HN 0.052 nan 8.370 nan 0.000 0.460 230 V N 1.101 121.119 119.914 0.174 0.000 2.287 230 V HA -0.250 3.867 4.120 -0.004 0.000 0.248 230 V C 2.632 178.857 176.094 0.218 0.000 1.053 230 V CA 2.048 64.504 62.300 0.261 0.000 1.027 230 V CB -0.842 31.132 31.823 0.253 0.000 0.646 230 V HN 0.185 nan 8.190 nan 0.000 0.447 231 S N -0.645 115.138 115.700 0.138 0.000 2.351 231 S HA -0.342 4.126 4.470 -0.004 0.000 0.220 231 S C 2.117 176.783 174.600 0.111 0.000 1.035 231 S CA 2.222 60.485 58.200 0.105 0.000 1.031 231 S CB -0.390 62.846 63.200 0.059 0.000 0.928 231 S HN 0.562 nan 8.310 nan 0.000 0.433 232 Q N -0.220 119.648 119.800 0.114 0.000 2.197 232 Q HA -0.102 4.235 4.340 -0.004 0.000 0.207 232 Q C 1.668 177.764 176.000 0.161 0.000 0.984 232 Q CA 1.865 57.735 55.803 0.112 0.000 0.869 232 Q CB -0.644 28.153 28.738 0.098 0.000 0.906 232 Q HN 0.679 nan 8.270 nan 0.000 0.426 233 F N -0.282 119.675 119.950 0.012 0.000 2.053 233 F HA -0.074 4.451 4.527 -0.004 0.000 0.292 233 F C 1.659 177.449 175.800 -0.017 0.000 1.125 233 F CA 1.234 59.222 58.000 -0.020 0.000 1.193 233 F CB -0.840 38.147 39.000 -0.023 0.000 0.996 233 F HN 0.077 nan 8.300 nan 0.000 0.470 234 L N 0.314 121.416 121.223 -0.201 0.000 2.137 234 L HA -0.334 4.004 4.340 -0.004 0.000 0.213 234 L C 2.543 179.334 176.870 -0.132 0.000 1.085 234 L CA 1.756 56.428 54.840 -0.280 0.000 0.760 234 L CB -0.763 41.267 42.059 -0.049 0.000 0.893 234 L HN 0.348 nan 8.230 nan 0.000 0.434 235 Q N -0.867 118.917 119.800 -0.027 0.000 2.124 235 Q HA -0.201 4.136 4.340 -0.004 0.000 0.202 235 Q C 2.163 178.150 176.000 -0.021 0.000 0.977 235 Q CA 2.135 57.946 55.803 0.013 0.000 0.850 235 Q CB -0.247 28.515 28.738 0.040 0.000 0.901 235 Q HN 0.672 nan 8.270 nan 0.000 0.429 236 T N -2.445 112.075 114.554 -0.055 0.000 3.055 236 T HA -0.044 4.303 4.350 -0.004 0.000 0.265 236 T C 2.004 176.642 174.700 -0.104 0.000 1.111 236 T CA 0.791 62.860 62.100 -0.052 0.000 1.118 236 T CB -0.355 68.504 68.868 -0.015 0.000 0.909 236 T HN 0.257 nan 8.240 nan 0.000 0.501 237 C N 2.120 121.295 119.300 -0.208 0.000 2.544 237 C HA 0.156 4.614 4.460 -0.004 0.000 0.280 237 C C 3.069 178.004 174.990 -0.092 0.000 1.295 237 C CA 1.002 59.890 59.018 -0.217 0.000 1.702 237 C CB -0.812 26.683 27.740 -0.409 0.000 2.090 237 C HN 0.809 nan 8.230 nan 0.000 0.493 238 T N -4.288 110.243 114.554 -0.038 0.000 2.966 238 T HA 0.441 4.789 4.350 -0.004 0.000 0.254 238 T C 1.313 176.081 174.700 0.114 0.000 0.961 238 T CA 1.265 63.405 62.100 0.067 0.000 0.915 238 T CB 0.476 69.429 68.868 0.142 0.000 1.186 238 T HN 0.959 nan 8.240 nan 0.000 0.505 239 G N 0.847 109.706 108.800 0.098 0.000 2.192 239 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.193 239 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.193 239 G C -0.221 174.729 174.900 0.084 0.000 0.999 239 G CA -0.575 44.570 45.100 0.075 0.000 0.659 239 G HN 0.461 nan 8.290 nan 0.000 0.503 240 F N 3.559 123.517 119.950 0.014 0.000 2.506 240 F HA 0.495 5.020 4.527 -0.003 0.000 0.371 240 F C 1.504 177.308 175.800 0.007 0.000 1.078 240 F CA 0.005 58.016 58.000 0.019 0.000 1.195 240 F CB 0.596 39.601 39.000 0.009 0.000 1.099 240 F HN 0.242 nan 8.300 nan 0.000 0.548 241 R N 4.930 125.482 120.500 0.087 0.000 2.604 241 R HA 0.708 5.046 4.340 -0.004 0.000 0.287 241 R C -1.278 175.083 176.300 0.101 0.000 0.970 241 R CA -1.027 55.128 56.100 0.091 0.000 0.946 241 R CB 1.425 31.770 30.300 0.075 0.000 1.127 241 R HN 0.534 nan 8.270 nan 0.000 0.473 242 L N 1.428 122.695 121.223 0.072 0.000 2.399 242 L HA 0.538 4.876 4.340 -0.004 0.000 0.265 242 L C 0.297 177.114 176.870 -0.089 0.000 1.089 242 L CA -0.831 54.025 54.840 0.027 0.000 0.802 242 L CB 1.172 43.248 42.059 0.028 0.000 1.180 242 L HN 0.587 nan 8.230 nan 0.000 0.454 243 R N 2.789 123.170 120.500 -0.199 0.000 2.515 243 R HA 0.347 4.684 4.340 -0.004 0.000 0.291 243 R C -2.736 173.375 176.300 -0.315 0.000 1.046 243 R CA -1.589 54.337 56.100 -0.290 0.000 0.914 243 R CB 2.317 32.425 30.300 -0.321 0.000 1.191 243 R HN 0.222 nan 8.270 nan 0.000 0.435 244 P HA -0.007 nan 4.420 nan 0.000 0.270 244 P C -0.426 176.797 177.300 -0.128 0.000 1.242 244 P CA -0.023 62.926 63.100 -0.253 0.000 0.768 244 P CB 1.288 32.816 31.700 -0.286 0.000 0.820 245 V N 4.201 124.045 119.914 -0.116 0.000 2.481 245 V HA 0.379 4.497 4.120 -0.004 0.000 0.286 245 V C 1.622 177.656 176.094 -0.101 0.000 1.042 245 V CA 0.097 62.364 62.300 -0.055 0.000 0.928 245 V CB 1.162 32.934 31.823 -0.085 0.000 0.986 245 V HN 0.684 nan 8.190 nan 0.000 0.462 246 A N 4.943 127.659 122.820 -0.175 0.000 1.852 246 A HA -0.001 4.317 4.320 -0.004 0.000 0.217 246 A C 1.738 179.309 177.584 -0.021 0.000 1.215 246 A CA 2.604 54.468 52.037 -0.288 0.000 0.641 246 A CB -1.030 17.665 19.000 -0.508 0.000 0.838 246 A HN 1.414 nan 8.150 nan 0.000 0.450 247 G N -2.297 106.514 108.800 0.019 0.000 2.789 247 G HA2 0.458 4.415 3.960 -0.004 0.000 0.164 247 G HA3 0.458 4.415 3.960 -0.004 0.000 0.164 247 G C 0.138 175.068 174.900 0.050 0.000 1.279 247 G CA 0.451 45.628 45.100 0.128 0.000 0.741 247 G HN 1.203 nan 8.290 nan 0.000 0.685 248 L N -0.767 120.456 121.223 -0.000 0.000 2.341 248 L HA 0.942 5.279 4.340 -0.004 0.000 0.254 248 L C -1.618 175.194 176.870 -0.097 0.000 1.040 248 L CA -1.244 53.561 54.840 -0.057 0.000 0.837 248 L CB 2.244 44.310 42.059 0.012 0.000 1.425 248 L HN 0.345 nan 8.230 nan 0.000 0.414 249 L N -1.176 119.954 121.223 -0.155 0.000 2.671 249 L HA 0.645 4.983 4.340 -0.004 0.000 0.259 249 L C 0.132 176.929 176.870 -0.122 0.000 1.021 249 L CA -0.750 53.987 54.840 -0.173 0.000 0.871 249 L CB 0.892 42.752 42.059 -0.331 0.000 1.472 249 L HN 0.749 nan 8.230 nan 0.000 0.410 250 S N -0.084 115.554 115.700 -0.103 0.000 2.560 250 S HA 0.133 4.601 4.470 -0.004 0.000 0.276 250 S C 1.169 175.763 174.600 -0.010 0.000 1.350 250 S CA 0.459 58.637 58.200 -0.037 0.000 1.024 250 S CB 0.353 63.537 63.200 -0.026 0.000 0.864 250 S HN 0.733 nan 8.310 nan 0.000 0.536 251 S N 3.240 118.969 115.700 0.047 0.000 2.382 251 S HA -0.106 4.362 4.470 -0.004 0.000 0.228 251 S C 1.895 176.510 174.600 0.025 0.000 1.027 251 S CA 1.121 59.359 58.200 0.063 0.000 0.991 251 S CB -0.393 62.847 63.200 0.068 0.000 0.823 251 S HN 0.782 nan 8.310 nan 0.000 0.469 252 R N 1.369 121.885 120.500 0.027 0.000 2.081 252 R HA -0.150 4.188 4.340 -0.004 0.000 0.235 252 R C 1.279 177.586 176.300 0.012 0.000 1.131 252 R CA 1.964 58.093 56.100 0.048 0.000 0.960 252 R CB -0.312 30.045 30.300 0.095 0.000 0.856 252 R HN 0.348 nan 8.270 nan 0.000 0.436 253 D N -0.245 120.061 120.400 -0.157 0.000 2.103 253 D HA -0.131 4.506 4.640 -0.004 0.000 0.199 253 D C 1.518 177.528 176.300 -0.483 0.000 0.978 253 D CA 0.946 54.554 54.000 -0.653 0.000 0.829 253 D CB -0.198 39.963 40.800 -1.065 0.000 0.981 253 D HN 0.097 nan 8.370 nan 0.000 0.464 254 F N 1.269 120.965 119.950 -0.424 0.000 2.026 254 F HA -0.147 4.377 4.527 -0.004 0.000 0.296 254 F C 1.853 177.618 175.800 -0.057 0.000 1.133 254 F CA 0.944 58.786 58.000 -0.264 0.000 1.188 254 F CB -0.798 38.078 39.000 -0.206 0.000 0.968 254 F HN -0.097 nan 8.300 nan 0.000 0.476 255 L N 0.739 121.970 121.223 0.013 0.000 2.081 255 L HA -0.152 4.186 4.340 -0.004 0.000 0.212 255 L C 2.878 179.817 176.870 0.115 0.000 1.080 255 L CA 1.896 56.707 54.840 -0.049 0.000 0.754 255 L CB -2.028 39.983 42.059 -0.080 0.000 0.893 255 L HN 0.302 nan 8.230 nan 0.000 0.433 256 G N -1.074 107.845 108.800 0.199 0.000 2.450 256 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.220 256 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.220 256 G C 1.649 176.865 174.900 0.526 0.000 1.130 256 G CA 0.782 46.097 45.100 0.358 0.000 0.760 256 G HN 0.525 nan 8.290 nan 0.000 0.557 257 G N 0.907 110.044 108.800 0.560 0.000 2.408 257 G HA2 -0.092 3.865 3.960 -0.004 0.000 0.217 257 G HA3 -0.092 3.865 3.960 -0.004 0.000 0.217 257 G C 1.759 176.912 174.900 0.420 0.000 1.150 257 G CA 0.610 46.080 45.100 0.616 0.000 0.776 257 G HN 0.438 nan 8.290 nan 0.000 0.542 258 L N 0.845 122.261 121.223 0.322 0.000 2.187 258 L HA -0.074 4.264 4.340 -0.004 0.000 0.213 258 L C 3.260 180.123 176.870 -0.011 0.000 1.100 258 L CA 0.854 55.820 54.840 0.210 0.000 0.765 258 L CB -0.381 41.812 42.059 0.223 0.000 0.904 258 L HN 0.276 nan 8.230 nan 0.000 0.437 259 A N -0.400 122.380 122.820 -0.067 0.000 2.125 259 A HA -0.120 4.198 4.320 -0.004 0.000 0.219 259 A C 1.534 178.537 177.584 -0.969 0.000 1.156 259 A CA 1.326 53.091 52.037 -0.453 0.000 0.671 259 A CB -0.540 18.153 19.000 -0.512 0.000 0.794 259 A HN 0.443 nan 8.150 nan 0.000 0.459 260 F N -1.618 118.052 119.950 -0.466 0.000 2.654 260 F HA 0.347 4.872 4.527 -0.004 0.000 0.303 260 F C 0.814 176.304 175.800 -0.517 0.000 1.099 260 F CA -0.420 57.217 58.000 -0.606 0.000 1.270 260 F CB 0.196 39.023 39.000 -0.287 0.000 1.024 260 F HN 0.052 nan 8.300 nan 0.000 0.548 261 R N 0.397 120.583 120.500 -0.523 0.000 3.423 261 R HA -0.123 4.215 4.340 -0.004 0.000 0.271 261 R C -1.143 174.469 176.300 -1.147 0.000 1.093 261 R CA 0.172 55.480 56.100 -1.319 0.000 0.730 261 R CB -2.217 27.544 30.300 -0.899 0.000 1.190 261 R HN 0.091 nan 8.270 nan 0.000 0.437 262 V N 1.643 121.293 119.914 -0.439 0.000 2.448 262 V HA 0.447 4.565 4.120 -0.004 0.000 0.295 262 V C -0.250 175.963 176.094 0.197 0.000 1.025 262 V CA -0.661 61.589 62.300 -0.083 0.000 0.859 262 V CB 1.640 33.464 31.823 0.002 0.000 0.988 262 V HN 0.172 nan 8.190 nan 0.000 0.431 263 F N 4.454 124.425 119.950 0.034 0.000 2.427 263 F HA 0.503 5.027 4.527 -0.004 0.000 0.346 263 F C 0.446 176.238 175.800 -0.012 0.000 1.120 263 F CA -0.742 57.307 58.000 0.082 0.000 1.033 263 F CB 0.818 39.715 39.000 -0.172 0.000 1.126 263 F HN 0.514 nan 8.300 nan 0.000 0.462 264 H N 6.014 124.852 119.070 -0.385 0.000 2.911 264 H HA 0.178 4.732 4.556 -0.004 0.000 0.273 264 H C -0.198 174.605 175.328 -0.876 0.000 1.157 264 H CA -0.041 55.714 56.048 -0.489 0.000 1.402 264 H CB 0.791 30.313 29.762 -0.400 0.000 1.463 264 H HN 0.628 nan 8.280 nan 0.000 0.475 265 C N 4.147 123.115 119.300 -0.554 0.000 2.397 265 C HA 0.395 4.852 4.460 -0.004 0.000 0.343 265 C C 0.886 175.682 174.990 -0.324 0.000 1.188 265 C CA -0.469 58.272 59.018 -0.462 0.000 1.992 265 C CB 0.738 28.335 27.740 -0.239 0.000 2.358 265 C HN 0.919 nan 8.230 nan 0.000 0.518 266 T N 2.111 116.464 114.554 -0.334 0.000 2.771 266 T HA 0.265 4.613 4.350 -0.004 0.000 0.291 266 T C 0.351 174.786 174.700 -0.442 0.000 0.954 266 T CA -0.174 61.647 62.100 -0.465 0.000 1.045 266 T CB 1.398 69.776 68.868 -0.817 0.000 0.917 266 T HN 0.865 nan 8.240 nan 0.000 0.484 267 Q N 2.214 121.789 119.800 -0.375 0.000 2.354 267 Q HA 0.113 4.450 4.340 -0.004 0.000 0.203 267 Q C 0.250 175.835 176.000 -0.693 0.000 0.933 267 Q CA 0.133 55.728 55.803 -0.347 0.000 0.901 267 Q CB -0.106 28.536 28.738 -0.160 0.000 1.007 267 Q HN 0.896 nan 8.270 nan 0.000 0.495 268 Y N -0.963 118.889 120.300 -0.747 0.000 2.230 268 Y HA 0.494 5.041 4.550 -0.004 0.000 0.354 268 Y C -0.123 175.630 175.900 -0.245 0.000 1.343 268 Y CA -1.389 56.167 58.100 -0.906 0.000 1.693 268 Y CB 0.315 38.556 38.460 -0.365 0.000 1.553 268 Y HN 0.011 nan 8.280 nan 0.000 0.599 269 I N 0.461 121.240 120.570 0.348 0.000 2.894 269 I HA 0.367 4.535 4.170 -0.004 0.000 0.302 269 I C -0.572 175.864 176.117 0.531 0.000 1.188 269 I CA -1.546 59.974 61.300 0.366 0.000 1.014 269 I CB 1.871 40.051 38.000 0.300 0.000 1.242 269 I HN 0.953 nan 8.210 nan 0.000 0.430 270 R N 4.793 125.517 120.500 0.374 0.000 2.905 270 R HA 0.087 4.425 4.340 -0.004 0.000 0.273 270 R C -0.277 176.119 176.300 0.160 0.000 1.033 270 R CA -0.230 56.051 56.100 0.302 0.000 1.182 270 R CB 0.079 30.464 30.300 0.141 0.000 1.097 270 R HN 0.643 nan 8.270 nan 0.000 0.504 271 H N -0.372 118.598 119.070 -0.166 0.000 2.582 271 H HA 0.058 4.611 4.556 -0.004 0.000 0.345 271 H C 1.068 176.284 175.328 -0.187 0.000 1.104 271 H CA 0.332 56.068 56.048 -0.520 0.000 1.390 271 H CB 1.477 30.856 29.762 -0.640 0.000 1.461 271 H HN 0.870 nan 8.280 nan 0.000 0.551 272 G N 2.515 110.899 108.800 -0.693 0.000 2.527 272 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.219 272 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.219 272 G C 1.646 176.377 174.900 -0.282 0.000 1.117 272 G CA 0.787 45.650 45.100 -0.394 0.000 0.759 272 G HN 0.674 nan 8.290 nan 0.000 0.556 273 S N 0.169 115.690 115.700 -0.299 0.000 2.359 273 S HA -0.056 4.411 4.470 -0.004 0.000 0.223 273 S C 1.163 175.786 174.600 0.039 0.000 1.039 273 S CA 0.990 59.192 58.200 0.003 0.000 1.042 273 S CB 0.026 63.373 63.200 0.244 0.000 0.915 273 S HN 0.103 nan 8.310 nan 0.000 0.439 274 K N 2.313 122.761 120.400 0.080 0.000 2.540 274 K HA 0.364 4.682 4.320 -0.004 0.000 0.218 274 K C -2.564 174.098 176.600 0.104 0.000 1.017 274 K CA -2.230 54.128 56.287 0.118 0.000 1.029 274 K CB 1.559 34.191 32.500 0.220 0.000 1.348 274 K HN 0.261 nan 8.250 nan 0.000 0.508 275 P HA 0.018 nan 4.420 nan 0.000 0.247 275 P C 0.422 177.762 177.300 0.067 0.000 1.225 275 P CA 0.285 63.410 63.100 0.043 0.000 0.768 275 P CB 0.344 32.049 31.700 0.008 0.000 1.020 276 M N -1.469 118.200 119.600 0.116 0.000 2.416 276 M HA 0.287 4.765 4.480 -0.004 0.000 0.337 276 M C -0.768 175.694 176.300 0.270 0.000 1.074 276 M CA -0.825 54.567 55.300 0.154 0.000 0.968 276 M CB 0.178 32.855 32.600 0.129 0.000 1.472 276 M HN -0.145 nan 8.290 nan 0.000 0.539 277 Y N -1.450 118.911 120.300 0.102 0.000 2.480 277 Y HA 0.642 5.190 4.550 -0.004 0.000 0.329 277 Y C -1.644 174.321 175.900 0.107 0.000 1.127 277 Y CA -0.900 57.270 58.100 0.117 0.000 1.037 277 Y CB 1.291 39.812 38.460 0.101 0.000 1.320 277 Y HN -0.039 nan 8.280 nan 0.000 0.446 278 T N 7.414 121.557 114.554 -0.685 0.000 2.921 278 T HA 0.313 4.661 4.350 -0.004 0.000 0.297 278 T C -2.485 171.826 174.700 -0.648 0.000 1.013 278 T CA -1.366 60.364 62.100 -0.617 0.000 0.990 278 T CB 1.980 70.768 68.868 -0.133 0.000 1.023 278 T HN 0.519 nan 8.240 nan 0.000 0.447 279 P HA 0.079 nan 4.420 nan 0.000 0.241 279 P C 0.149 177.488 177.300 0.065 0.000 1.191 279 P CA 0.714 63.748 63.100 -0.111 0.000 0.771 279 P CB 0.463 32.164 31.700 0.003 0.000 0.929 280 E N -1.156 119.075 120.200 0.051 0.000 2.439 280 E HA 0.317 4.665 4.350 -0.004 0.000 0.279 280 E C -3.418 173.222 176.600 0.068 0.000 1.077 280 E CA -2.292 54.174 56.400 0.109 0.000 0.849 280 E CB 0.153 29.964 29.700 0.185 0.000 1.408 280 E HN -0.266 nan 8.360 nan 0.000 0.457 281 P HA 0.137 nan 4.420 nan 0.000 0.263 281 P C -0.772 176.531 177.300 0.006 0.000 1.195 281 P CA 0.546 63.641 63.100 -0.009 0.000 0.762 281 P CB 0.322 32.055 31.700 0.055 0.000 0.799 282 D N 2.005 122.436 120.400 0.051 0.000 2.493 282 D HA 0.136 4.774 4.640 -0.004 0.000 0.239 282 D C 0.884 177.180 176.300 -0.007 0.000 1.049 282 D CA -0.898 53.059 54.000 -0.073 0.000 1.008 282 D CB 0.928 41.806 40.800 0.131 0.000 1.398 282 D HN 0.205 nan 8.370 nan 0.000 0.513 283 I N 0.277 120.798 120.570 -0.082 0.000 2.761 283 I HA -0.268 3.899 4.170 -0.004 0.000 0.266 283 I C 1.337 177.585 176.117 0.218 0.000 1.239 283 I CA 1.027 62.326 61.300 -0.003 0.000 1.451 283 I CB 0.061 37.995 38.000 -0.110 0.000 1.096 283 I HN 0.372 nan 8.210 nan 0.000 0.465 284 C N -0.805 118.674 119.300 0.298 0.000 2.538 284 C HA -0.076 4.382 4.460 -0.004 0.000 0.281 284 C C 2.622 177.809 174.990 0.330 0.000 1.320 284 C CA 0.782 60.030 59.018 0.384 0.000 1.714 284 C CB -1.319 26.594 27.740 0.289 0.000 2.095 284 C HN 0.640 nan 8.230 nan 0.000 0.497 285 H N 1.787 120.983 119.070 0.210 0.000 2.353 285 H HA -0.110 4.443 4.556 -0.004 0.000 0.300 285 H C 2.119 177.645 175.328 0.331 0.000 1.090 285 H CA 2.045 58.226 56.048 0.222 0.000 1.327 285 H CB -0.104 29.775 29.762 0.194 0.000 1.383 285 H HN 0.429 nan 8.280 nan 0.000 0.508 286 E N 0.354 120.731 120.200 0.295 0.000 2.072 286 E HA -0.110 4.238 4.350 -0.004 0.000 0.191 286 E C 2.479 179.280 176.600 0.334 0.000 0.985 286 E CA 0.964 57.570 56.400 0.343 0.000 0.801 286 E CB -0.042 29.829 29.700 0.284 0.000 0.750 286 E HN 0.543 nan 8.360 nan 0.000 0.452 287 L N 0.095 121.517 121.223 0.331 0.000 2.168 287 L HA 0.027 4.365 4.340 -0.004 0.000 0.203 287 L C 1.904 179.090 176.870 0.527 0.000 1.078 287 L CA 0.504 55.610 54.840 0.442 0.000 0.780 287 L CB -0.019 42.292 42.059 0.419 0.000 0.939 287 L HN 0.024 nan 8.230 nan 0.000 0.451 288 L N -0.717 120.780 121.223 0.457 0.000 2.783 288 L HA 0.276 4.614 4.340 -0.004 0.000 0.236 288 L C 1.113 178.166 176.870 0.305 0.000 1.225 288 L CA 0.070 55.196 54.840 0.477 0.000 1.026 288 L CB 0.039 42.356 42.059 0.430 0.000 1.314 288 L HN 0.197 nan 8.230 nan 0.000 0.489 289 G N -2.275 106.605 108.800 0.132 0.000 3.198 289 G HA2 0.013 3.970 3.960 -0.004 0.000 0.212 289 G HA3 0.013 3.970 3.960 -0.004 0.000 0.212 289 G C 1.107 175.844 174.900 -0.272 0.000 1.467 289 G CA -0.133 44.912 45.100 -0.091 0.000 0.740 289 G HN 0.150 nan 8.290 nan 0.000 0.930 290 H N 0.499 119.460 119.070 -0.182 0.000 2.306 290 H HA 0.093 4.647 4.556 -0.004 0.000 0.307 290 H C 2.906 178.143 175.328 -0.151 0.000 1.061 290 H CA 1.473 57.413 56.048 -0.181 0.000 1.359 290 H CB -0.099 29.667 29.762 0.006 0.000 1.407 290 H HN 0.069 nan 8.280 nan 0.000 0.517 291 V N 1.923 121.911 119.914 0.124 0.000 2.252 291 V HA -0.260 3.858 4.120 -0.004 0.000 0.255 291 V C -0.586 175.390 176.094 -0.196 0.000 1.071 291 V CA 2.514 64.839 62.300 0.042 0.000 1.050 291 V CB -1.656 30.252 31.823 0.141 0.000 0.654 291 V HN 0.376 nan 8.190 nan 0.000 0.448 292 P HA -0.125 nan 4.420 nan 0.000 0.219 292 P C 1.739 178.649 177.300 -0.649 0.000 1.146 292 P CA 1.225 63.964 63.100 -0.603 0.000 0.808 292 P CB -0.051 30.962 31.700 -1.144 0.000 0.779 293 L N -2.624 118.118 121.223 -0.802 0.000 2.209 293 L HA 0.034 4.372 4.340 -0.004 0.000 0.207 293 L C 1.910 177.997 176.870 -1.304 0.000 1.094 293 L CA 1.453 55.535 54.840 -1.262 0.000 0.790 293 L CB -1.634 39.274 42.059 -1.919 0.000 0.932 293 L HN -0.035 nan 8.230 nan 0.000 0.447 294 F N 0.220 119.630 119.950 -0.899 0.000 2.771 294 F HA -0.064 4.460 4.527 -0.004 0.000 0.299 294 F C 2.397 177.892 175.800 -0.508 0.000 1.177 294 F CA 0.668 58.217 58.000 -0.752 0.000 1.450 294 F CB -0.554 37.925 39.000 -0.867 0.000 1.114 294 F HN 0.155 nan 8.300 nan 0.000 0.587 295 S N -2.261 113.231 115.700 -0.346 0.000 2.517 295 S HA 0.006 4.473 4.470 -0.004 0.000 0.214 295 S C 0.372 174.824 174.600 -0.246 0.000 0.991 295 S CA -0.343 57.670 58.200 -0.313 0.000 0.906 295 S CB -0.327 62.650 63.200 -0.372 0.000 0.789 295 S HN 0.271 nan 8.310 nan 0.000 0.513 296 D N 1.284 121.523 120.400 -0.268 0.000 2.295 296 D HA 0.375 5.012 4.640 -0.004 0.000 0.248 296 D C 1.157 177.424 176.300 -0.055 0.000 1.154 296 D CA -0.594 53.306 54.000 -0.168 0.000 0.857 296 D CB 1.295 41.946 40.800 -0.248 0.000 1.117 296 D HN 0.015 nan 8.370 nan 0.000 0.468 297 R N 2.423 122.919 120.500 -0.006 0.000 2.112 297 R HA -0.209 4.128 4.340 -0.004 0.000 0.242 297 R C 1.557 177.905 176.300 0.080 0.000 1.137 297 R CA 2.365 58.490 56.100 0.042 0.000 0.944 297 R CB -0.693 29.631 30.300 0.040 0.000 0.857 297 R HN 0.453 nan 8.270 nan 0.000 0.435 298 S N -0.419 115.338 115.700 0.096 0.000 2.383 298 S HA -0.098 4.370 4.470 -0.004 0.000 0.227 298 S C 1.602 176.296 174.600 0.156 0.000 1.026 298 S CA 1.194 59.475 58.200 0.135 0.000 0.981 298 S CB -0.463 62.849 63.200 0.186 0.000 0.818 298 S HN 0.425 nan 8.310 nan 0.000 0.472 299 F N 2.444 122.342 119.950 -0.086 0.000 2.146 299 F HA -0.068 4.456 4.527 -0.004 0.000 0.298 299 F C 2.340 178.086 175.800 -0.090 0.000 1.096 299 F CA 0.898 58.795 58.000 -0.173 0.000 1.275 299 F CB -0.520 38.111 39.000 -0.616 0.000 1.008 299 F HN 0.181 nan 8.300 nan 0.000 0.480 300 A N 0.258 123.175 122.820 0.163 0.000 1.851 300 A HA -0.288 4.029 4.320 -0.004 0.000 0.216 300 A C 2.085 179.814 177.584 0.242 0.000 1.195 300 A CA 2.084 54.273 52.037 0.253 0.000 0.622 300 A CB -1.083 18.122 19.000 0.340 0.000 0.831 300 A HN 0.578 nan 8.150 nan 0.000 0.444 301 Q N -1.671 118.233 119.800 0.174 0.000 2.112 301 Q HA -0.209 4.128 4.340 -0.004 0.000 0.206 301 Q C 1.951 178.027 176.000 0.127 0.000 0.987 301 Q CA 1.703 57.588 55.803 0.136 0.000 0.858 301 Q CB -0.446 28.361 28.738 0.115 0.000 0.905 301 Q HN 0.749 nan 8.270 nan 0.000 0.420 302 F N 1.582 121.485 119.950 -0.079 0.000 2.046 302 F HA -0.241 4.283 4.527 -0.004 0.000 0.297 302 F C 2.136 177.844 175.800 -0.155 0.000 1.123 302 F CA 1.867 59.772 58.000 -0.158 0.000 1.199 302 F CB -0.812 38.002 39.000 -0.311 0.000 0.972 302 F HN -0.110 nan 8.300 nan 0.000 0.474 303 S N 0.241 115.564 115.700 -0.628 0.000 2.359 303 S HA -0.338 4.130 4.470 -0.004 0.000 0.223 303 S C 2.007 176.544 174.600 -0.105 0.000 1.039 303 S CA 1.560 59.457 58.200 -0.505 0.000 1.042 303 S CB -0.769 62.383 63.200 -0.081 0.000 0.915 303 S HN 0.634 nan 8.310 nan 0.000 0.439 304 Q N 0.702 120.535 119.800 0.056 0.000 2.152 304 Q HA -0.217 4.121 4.340 -0.004 0.000 0.206 304 Q C 1.892 177.863 176.000 -0.049 0.000 0.985 304 Q CA 1.344 57.152 55.803 0.009 0.000 0.863 304 Q CB -0.050 28.691 28.738 0.005 0.000 0.904 304 Q HN 0.387 nan 8.270 nan 0.000 0.422 305 E N 0.482 120.671 120.200 -0.020 0.000 2.038 305 E HA -0.209 4.139 4.350 -0.004 0.000 0.195 305 E C 2.036 178.614 176.600 -0.038 0.000 1.000 305 E CA 1.444 57.842 56.400 -0.004 0.000 0.803 305 E CB -0.404 29.345 29.700 0.081 0.000 0.750 305 E HN 0.544 nan 8.360 nan 0.000 0.448 306 I N 0.591 121.131 120.570 -0.052 0.000 2.208 306 I HA -0.216 3.952 4.170 -0.004 0.000 0.245 306 I C 2.530 178.606 176.117 -0.067 0.000 1.097 306 I CA 1.398 62.667 61.300 -0.053 0.000 1.363 306 I CB -0.847 37.120 38.000 -0.056 0.000 1.051 306 I HN 0.101 nan 8.210 nan 0.000 0.413 307 G N 1.546 110.309 108.800 -0.061 0.000 2.446 307 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.217 307 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.217 307 G C 1.706 176.538 174.900 -0.114 0.000 1.168 307 G CA 0.634 45.700 45.100 -0.057 0.000 0.771 307 G HN 0.287 nan 8.290 nan 0.000 0.551 308 L N 0.801 121.937 121.223 -0.146 0.000 2.201 308 L HA 0.050 4.388 4.340 -0.004 0.000 0.212 308 L C 3.288 180.055 176.870 -0.172 0.000 1.105 308 L CA 0.912 55.649 54.840 -0.171 0.000 0.775 308 L CB -0.268 41.709 42.059 -0.136 0.000 0.913 308 L HN 0.293 nan 8.230 nan 0.000 0.440 309 A N 0.099 122.828 122.820 -0.151 0.000 1.855 309 A HA -0.197 4.120 4.320 -0.004 0.000 0.215 309 A C 2.520 179.985 177.584 -0.197 0.000 1.191 309 A CA 1.749 53.673 52.037 -0.188 0.000 0.613 309 A CB -0.899 17.991 19.000 -0.184 0.000 0.829 309 A HN 0.465 nan 8.150 nan 0.000 0.442 310 S N 0.016 115.634 115.700 -0.138 0.000 2.465 310 S HA -0.003 4.465 4.470 -0.004 0.000 0.241 310 S C 0.738 175.279 174.600 -0.097 0.000 1.000 310 S CA 0.341 58.488 58.200 -0.089 0.000 0.964 310 S CB -0.954 62.225 63.200 -0.036 0.000 0.763 310 S HN 0.369 nan 8.310 nan 0.000 0.512 311 L N 2.589 123.697 121.223 -0.191 0.000 2.742 311 L HA 0.253 4.590 4.340 -0.004 0.000 0.275 311 L C 1.567 178.191 176.870 -0.410 0.000 1.141 311 L CA 0.558 55.161 54.840 -0.396 0.000 0.987 311 L CB -0.845 40.845 42.059 -0.615 0.000 1.319 311 L HN 0.575 nan 8.230 nan 0.000 0.478 312 G N 2.395 111.140 108.800 -0.092 0.000 2.162 312 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.260 312 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.260 312 G C 0.440 175.452 174.900 0.186 0.000 0.976 312 G CA 0.048 45.319 45.100 0.285 0.000 0.655 312 G HN 0.886 nan 8.290 nan 0.000 0.533 313 A N 0.960 123.801 122.820 0.035 0.000 2.407 313 A HA 0.684 5.001 4.320 -0.004 0.000 0.248 313 A C -1.125 176.511 177.584 0.086 0.000 1.082 313 A CA -0.622 51.409 52.037 -0.011 0.000 0.785 313 A CB 0.448 19.409 19.000 -0.065 0.000 1.020 313 A HN 0.267 nan 8.150 nan 0.000 0.489 314 P HA 0.123 nan 4.420 nan 0.000 0.271 314 P C -0.335 177.066 177.300 0.169 0.000 1.218 314 P CA -0.049 63.144 63.100 0.156 0.000 0.780 314 P CB 0.554 32.362 31.700 0.180 0.000 0.901 315 D N 1.463 121.942 120.400 0.130 0.000 2.192 315 D HA -0.297 4.341 4.640 -0.004 0.000 0.189 315 D C 1.880 178.232 176.300 0.087 0.000 1.007 315 D CA 2.149 56.210 54.000 0.102 0.000 0.859 315 D CB -0.233 40.615 40.800 0.081 0.000 0.936 315 D HN 0.591 nan 8.370 nan 0.000 0.447 316 E N 0.364 120.605 120.200 0.069 0.000 2.086 316 E HA -0.281 4.067 4.350 -0.004 0.000 0.200 316 E C 2.007 178.558 176.600 -0.081 0.000 1.012 316 E CA 1.385 57.770 56.400 -0.026 0.000 0.812 316 E CB -0.906 28.741 29.700 -0.088 0.000 0.743 316 E HN 0.538 nan 8.360 nan 0.000 0.453 317 Y N 0.627 120.950 120.300 0.038 0.000 2.337 317 Y HA -0.011 4.537 4.550 -0.004 0.000 0.293 317 Y C 2.560 178.456 175.900 -0.007 0.000 1.123 317 Y CA 0.426 58.532 58.100 0.010 0.000 1.201 317 Y CB 0.043 38.465 38.460 -0.062 0.000 1.011 317 Y HN -0.017 nan 8.280 nan 0.000 0.545 318 I N 0.360 121.016 120.570 0.143 0.000 2.179 318 I HA -0.289 3.879 4.170 -0.004 0.000 0.242 318 I C 2.478 178.650 176.117 0.090 0.000 1.088 318 I CA 1.648 63.003 61.300 0.092 0.000 1.357 318 I CB -0.963 37.090 38.000 0.087 0.000 1.051 318 I HN 0.362 nan 8.210 nan 0.000 0.409 319 E N 1.337 121.587 120.200 0.084 0.000 2.110 319 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 319 E C 2.113 178.786 176.600 0.122 0.000 0.988 319 E CA 1.240 57.693 56.400 0.087 0.000 0.804 319 E CB 0.118 29.850 29.700 0.052 0.000 0.745 319 E HN 0.443 nan 8.360 nan 0.000 0.458 320 K N 0.164 120.630 120.400 0.110 0.000 2.057 320 K HA -0.118 4.200 4.320 -0.004 0.000 0.207 320 K C 2.404 179.150 176.600 0.244 0.000 1.049 320 K CA 1.154 57.543 56.287 0.169 0.000 0.931 320 K CB -0.121 32.475 32.500 0.160 0.000 0.714 320 K HN 0.156 nan 8.250 nan 0.000 0.440 321 L N 0.485 121.822 121.223 0.191 0.000 2.017 321 L HA -0.200 4.137 4.340 -0.004 0.000 0.208 321 L C 2.583 179.596 176.870 0.239 0.000 1.073 321 L CA 1.218 56.169 54.840 0.186 0.000 0.745 321 L CB -0.586 41.513 42.059 0.067 0.000 0.894 321 L HN 0.206 nan 8.230 nan 0.000 0.432 322 A N -0.177 122.763 122.820 0.200 0.000 1.873 322 A HA -0.262 4.056 4.320 -0.004 0.000 0.218 322 A C 2.367 180.186 177.584 0.391 0.000 1.193 322 A CA 2.633 54.819 52.037 0.249 0.000 0.629 322 A CB -1.174 17.946 19.000 0.199 0.000 0.826 322 A HN 0.436 nan 8.150 nan 0.000 0.447 323 T N 0.508 115.275 114.554 0.354 0.000 2.759 323 T HA -0.141 4.206 4.350 -0.004 0.000 0.269 323 T C 1.762 176.726 174.700 0.440 0.000 1.042 323 T CA 1.503 63.849 62.100 0.411 0.000 1.140 323 T CB -0.322 68.791 68.868 0.408 0.000 0.864 323 T HN 0.337 nan 8.240 nan 0.000 0.455 324 I N 0.287 121.100 120.570 0.406 0.000 2.202 324 I HA -0.090 4.078 4.170 -0.004 0.000 0.242 324 I C 2.189 178.556 176.117 0.416 0.000 1.091 324 I CA 1.196 62.732 61.300 0.393 0.000 1.368 324 I CB -1.346 36.873 38.000 0.365 0.000 1.058 324 I HN 0.255 nan 8.210 nan 0.000 0.410 325 Y N 0.792 121.248 120.300 0.260 0.000 2.228 325 Y HA -0.306 4.242 4.550 -0.003 0.000 0.285 325 Y C 2.639 178.687 175.900 0.245 0.000 1.178 325 Y CA 1.877 60.100 58.100 0.205 0.000 1.202 325 Y CB -0.275 38.275 38.460 0.149 0.000 0.974 325 Y HN 0.217 nan 8.280 nan 0.000 0.527 326 W N 0.212 121.611 121.300 0.166 0.000 2.381 326 W HA -0.246 4.412 4.660 -0.004 0.000 0.323 326 W C 1.198 177.661 176.519 -0.094 0.000 1.194 326 W CA 1.655 58.958 57.345 -0.070 0.000 1.296 326 W CB -1.037 28.110 29.460 -0.522 0.000 1.175 326 W HN 0.058 nan 8.180 nan 0.000 0.465 327 F N 1.476 121.652 119.950 0.377 0.000 2.772 327 F HA -0.094 4.430 4.527 -0.004 0.000 0.301 327 F C 1.829 177.766 175.800 0.229 0.000 1.250 327 F CA 1.562 59.752 58.000 0.316 0.000 1.441 327 F CB -0.848 38.315 39.000 0.271 0.000 1.112 327 F HN -0.128 nan 8.300 nan 0.000 0.563 328 T N -6.237 108.471 114.554 0.256 0.000 3.451 328 T HA 0.083 4.431 4.350 -0.004 0.000 0.201 328 T C 1.615 176.327 174.700 0.020 0.000 0.965 328 T CA 0.556 62.840 62.100 0.308 0.000 1.088 328 T CB -0.601 68.554 68.868 0.478 0.000 1.251 328 T HN -0.156 nan 8.240 nan 0.000 0.325 329 V N 2.433 122.294 119.914 -0.090 0.000 2.307 329 V HA -0.050 4.067 4.120 -0.004 0.000 0.245 329 V C 2.906 178.669 176.094 -0.552 0.000 1.045 329 V CA 1.957 64.079 62.300 -0.297 0.000 1.024 329 V CB -0.655 30.728 31.823 -0.733 0.000 0.651 329 V HN 0.472 nan 8.190 nan 0.000 0.449 330 E N -0.484 119.369 120.200 -0.579 0.000 2.021 330 E HA 0.004 4.352 4.350 -0.004 0.000 0.189 330 E C 0.672 176.679 176.600 -0.989 0.000 0.980 330 E CA 1.143 57.108 56.400 -0.724 0.000 0.803 330 E CB -0.007 29.252 29.700 -0.735 0.000 0.766 330 E HN 0.617 nan 8.360 nan 0.000 0.449 331 F N 0.349 119.934 119.950 -0.609 0.000 2.597 331 F HA 0.399 4.923 4.527 -0.004 0.000 0.336 331 F C 0.554 176.260 175.800 -0.156 0.000 1.432 331 F CA -0.545 57.241 58.000 -0.357 0.000 1.120 331 F CB 1.308 40.191 39.000 -0.195 0.000 1.253 331 F HN -0.160 nan 8.300 nan 0.000 0.546 332 G N 0.678 109.252 108.800 -0.376 0.000 2.441 332 G HA2 0.771 4.729 3.960 -0.004 0.000 0.334 332 G HA3 0.771 4.729 3.960 -0.004 0.000 0.334 332 G C -1.270 173.379 174.900 -0.418 0.000 1.161 332 G CA -0.625 44.282 45.100 -0.320 0.000 0.935 332 G HN 0.180 nan 8.290 nan 0.000 0.488 333 L N 0.408 121.730 121.223 0.164 0.000 2.385 333 L HA 0.435 4.772 4.340 -0.004 0.000 0.273 333 L C 0.461 177.572 176.870 0.402 0.000 0.990 333 L CA -1.000 53.977 54.840 0.228 0.000 0.821 333 L CB 1.935 44.022 42.059 0.048 0.000 1.279 333 L HN 0.823 nan 8.230 nan 0.000 0.412 334 C N 0.389 119.882 119.300 0.321 0.000 2.380 334 C HA 0.614 5.072 4.460 -0.004 0.000 0.393 334 C C -0.251 174.703 174.990 -0.062 0.000 1.284 334 C CA -1.114 57.894 59.018 -0.017 0.000 2.033 334 C CB 1.394 28.961 27.740 -0.289 0.000 2.165 334 C HN 0.707 nan 8.230 nan 0.000 0.540 335 K N 1.509 121.815 120.400 -0.158 0.000 2.265 335 K HA 0.339 4.657 4.320 -0.004 0.000 0.267 335 K C -0.703 175.825 176.600 -0.120 0.000 0.994 335 K CA 0.031 56.247 56.287 -0.118 0.000 0.860 335 K CB 1.414 33.839 32.500 -0.126 0.000 1.099 335 K HN 0.654 nan 8.250 nan 0.000 0.448 336 Q N 1.991 121.746 119.800 -0.075 0.000 2.851 336 Q HA 0.222 4.560 4.340 -0.004 0.000 0.331 336 Q C 0.637 176.597 176.000 -0.066 0.000 0.979 336 Q CA -0.223 55.541 55.803 -0.065 0.000 0.955 336 Q CB 1.363 30.084 28.738 -0.029 0.000 1.298 336 Q HN 1.064 nan 8.270 nan 0.000 0.432 337 G N 1.815 110.571 108.800 -0.074 0.000 4.257 337 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.270 337 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.270 337 G C 0.464 175.330 174.900 -0.057 0.000 1.717 337 G CA 0.404 45.464 45.100 -0.067 0.000 1.170 337 G HN 0.454 nan 8.290 nan 0.000 0.642 338 D N 0.630 121.001 120.400 -0.048 0.000 2.602 338 D HA 0.220 4.858 4.640 -0.004 0.000 0.284 338 D C 1.779 178.057 176.300 -0.038 0.000 1.065 338 D CA 1.043 55.019 54.000 -0.041 0.000 0.923 338 D CB 0.303 41.082 40.800 -0.036 0.000 1.373 338 D HN 0.724 nan 8.370 nan 0.000 0.492 339 S N 0.544 116.223 115.700 -0.035 0.000 2.624 339 S HA 0.416 4.884 4.470 -0.004 0.000 0.263 339 S C 0.036 174.618 174.600 -0.030 0.000 1.287 339 S CA -0.430 57.752 58.200 -0.029 0.000 0.990 339 S CB 1.369 64.555 63.200 -0.023 0.000 0.950 339 S HN -0.034 nan 8.310 nan 0.000 0.561 340 I N 1.168 121.723 120.570 -0.025 0.000 2.474 340 I HA 0.504 4.672 4.170 -0.004 0.000 0.294 340 I C -0.023 176.085 176.117 -0.015 0.000 1.005 340 I CA -0.329 60.957 61.300 -0.023 0.000 1.113 340 I CB 1.806 39.788 38.000 -0.031 0.000 1.289 340 I HN 0.559 nan 8.210 nan 0.000 0.436 341 K N 3.817 124.220 120.400 0.005 0.000 2.295 341 K HA 0.844 5.162 4.320 -0.004 0.000 0.239 341 K C -0.994 175.621 176.600 0.025 0.000 0.991 341 K CA -0.922 55.376 56.287 0.018 0.000 0.845 341 K CB 2.091 34.618 32.500 0.044 0.000 1.197 341 K HN 0.536 nan 8.250 nan 0.000 0.441 342 A N 1.374 124.182 122.820 -0.021 0.000 2.274 342 A HA 0.434 4.752 4.320 -0.004 0.000 0.309 342 A C -0.257 177.320 177.584 -0.011 0.000 1.226 342 A CA -0.322 51.662 52.037 -0.088 0.000 0.853 342 A CB -0.115 18.762 19.000 -0.205 0.000 1.146 342 A HN 0.828 nan 8.150 nan 0.000 0.518 343 Y N 1.332 121.581 120.300 -0.085 0.000 2.527 343 Y HA 0.490 5.037 4.550 -0.004 0.000 0.247 343 Y C 0.806 176.604 175.900 -0.170 0.000 1.138 343 Y CA -0.435 57.629 58.100 -0.059 0.000 1.228 343 Y CB -0.387 38.174 38.460 0.168 0.000 1.252 343 Y HN 0.603 nan 8.280 nan 0.000 0.531 344 G N 1.197 109.555 108.800 -0.737 0.000 2.398 344 G HA2 0.347 4.305 3.960 -0.004 0.000 0.246 344 G HA3 0.347 4.305 3.960 -0.004 0.000 0.246 344 G C 0.829 175.332 174.900 -0.661 0.000 1.289 344 G CA 0.090 44.718 45.100 -0.786 0.000 0.869 344 G HN 0.604 nan 8.290 nan 0.000 0.543 345 A N 2.302 124.667 122.820 -0.757 0.000 1.930 345 A HA 0.091 4.409 4.320 -0.004 0.000 0.217 345 A C 2.570 179.791 177.584 -0.606 0.000 1.175 345 A CA 2.028 53.586 52.037 -0.798 0.000 0.627 345 A CB -0.616 17.458 19.000 -1.543 0.000 0.815 345 A HN 0.960 nan 8.150 nan 0.000 0.443 346 G N -0.418 107.914 108.800 -0.780 0.000 2.443 346 G HA2 -0.037 3.920 3.960 -0.004 0.000 0.219 346 G HA3 -0.037 3.920 3.960 -0.004 0.000 0.219 346 G C 1.500 175.941 174.900 -0.764 0.000 1.131 346 G CA 0.912 45.508 45.100 -0.841 0.000 0.775 346 G HN 0.430 nan 8.290 nan 0.000 0.547 347 L N -0.316 120.423 121.223 -0.807 0.000 2.049 347 L HA 0.113 4.450 4.340 -0.004 0.000 0.203 347 L C 2.791 179.506 176.870 -0.259 0.000 1.074 347 L CA 0.454 55.021 54.840 -0.456 0.000 0.749 347 L CB -0.442 41.343 42.059 -0.457 0.000 0.907 347 L HN 0.127 nan 8.230 nan 0.000 0.439 348 L N -0.201 120.879 121.223 -0.239 0.000 2.131 348 L HA -0.177 4.160 4.340 -0.004 0.000 0.210 348 L C 2.678 179.589 176.870 0.069 0.000 1.092 348 L CA 1.518 56.325 54.840 -0.055 0.000 0.759 348 L CB -0.568 41.425 42.059 -0.109 0.000 0.903 348 L HN 0.381 nan 8.230 nan 0.000 0.435 349 S N -2.516 113.199 115.700 0.025 0.000 2.528 349 S HA 0.002 4.470 4.470 -0.004 0.000 0.219 349 S C 1.050 175.717 174.600 0.113 0.000 0.985 349 S CA -0.005 58.267 58.200 0.119 0.000 0.914 349 S CB 0.013 63.330 63.200 0.196 0.000 0.776 349 S HN 0.250 nan 8.310 nan 0.000 0.526 350 S N 0.614 116.351 115.700 0.061 0.000 2.438 350 S HA 0.454 4.921 4.470 -0.004 0.000 0.316 350 S C 0.257 174.906 174.600 0.081 0.000 1.084 350 S CA -0.926 57.336 58.200 0.104 0.000 1.107 350 S CB 0.272 63.533 63.200 0.100 0.000 0.981 350 S HN 0.338 nan 8.310 nan 0.000 0.466 351 F N 5.422 125.376 119.950 0.006 0.000 2.102 351 F HA 0.133 4.657 4.527 -0.004 0.000 0.298 351 F C 2.005 177.822 175.800 0.029 0.000 1.105 351 F CA 2.158 60.148 58.000 -0.017 0.000 1.239 351 F CB -0.797 38.197 39.000 -0.010 0.000 0.991 351 F HN 0.690 nan 8.300 nan 0.000 0.474 352 G N -0.772 108.011 108.800 -0.029 0.000 2.422 352 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.218 352 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.218 352 G C 1.533 176.394 174.900 -0.066 0.000 1.140 352 G CA 0.808 45.891 45.100 -0.028 0.000 0.775 352 G HN 0.480 nan 8.290 nan 0.000 0.545 353 E N -0.772 119.288 120.200 -0.234 0.000 2.400 353 E HA 0.112 4.460 4.350 -0.004 0.000 0.195 353 E C 2.197 178.633 176.600 -0.272 0.000 1.012 353 E CA -0.283 55.859 56.400 -0.429 0.000 0.875 353 E CB 0.003 29.367 29.700 -0.560 0.000 0.859 353 E HN 0.276 nan 8.360 nan 0.000 0.498 354 L N 1.366 122.424 121.223 -0.276 0.000 2.083 354 L HA -0.209 4.129 4.340 -0.004 0.000 0.209 354 L C 2.049 178.653 176.870 -0.445 0.000 1.083 354 L CA 1.884 56.546 54.840 -0.297 0.000 0.752 354 L CB -0.289 41.645 42.059 -0.208 0.000 0.899 354 L HN 0.193 nan 8.230 nan 0.000 0.433 355 Q N -2.618 116.926 119.800 -0.426 0.000 2.354 355 Q HA -0.170 4.168 4.340 -0.004 0.000 0.203 355 Q C 2.054 177.879 176.000 -0.292 0.000 0.933 355 Q CA 1.038 56.546 55.803 -0.492 0.000 0.901 355 Q CB -0.747 27.814 28.738 -0.296 0.000 1.007 355 Q HN 0.587 nan 8.270 nan 0.000 0.495 356 Y N 2.519 122.659 120.300 -0.265 0.000 2.243 356 Y HA -0.144 4.404 4.550 -0.004 0.000 0.293 356 Y C 2.380 178.218 175.900 -0.103 0.000 1.124 356 Y CA 0.992 59.033 58.100 -0.098 0.000 1.159 356 Y CB -0.572 37.920 38.460 0.054 0.000 1.008 356 Y HN 0.394 nan 8.280 nan 0.000 0.527 357 C N -0.425 118.546 119.300 -0.548 0.000 2.432 357 C HA -0.005 4.453 4.460 -0.004 0.000 0.282 357 C C 2.333 177.016 174.990 -0.512 0.000 1.388 357 C CA 0.165 58.741 59.018 -0.736 0.000 1.777 357 C CB -1.613 25.528 27.740 -0.998 0.000 1.882 357 C HN 0.566 nan 8.230 nan 0.000 0.520 358 L N 2.141 123.093 121.223 -0.452 0.000 2.509 358 L HA 0.156 4.494 4.340 -0.004 0.000 0.222 358 L C 1.681 178.418 176.870 -0.222 0.000 1.123 358 L CA 1.032 55.668 54.840 -0.339 0.000 0.856 358 L CB -0.666 41.103 42.059 -0.484 0.000 0.985 358 L HN 0.682 nan 8.230 nan 0.000 0.456 359 S N -1.112 114.456 115.700 -0.220 0.000 2.652 359 S HA 0.153 4.620 4.470 -0.004 0.000 0.267 359 S C 0.473 175.019 174.600 -0.091 0.000 1.201 359 S CA -0.579 57.554 58.200 -0.111 0.000 0.996 359 S CB 0.794 63.967 63.200 -0.046 0.000 1.054 359 S HN 0.190 nan 8.310 nan 0.000 0.561 360 E N -0.056 120.122 120.200 -0.036 0.000 2.411 360 E HA 0.218 4.566 4.350 -0.004 0.000 0.228 360 E C 0.419 177.022 176.600 0.006 0.000 1.169 360 E CA -0.202 56.185 56.400 -0.021 0.000 1.421 360 E CB 0.116 29.810 29.700 -0.010 0.000 1.333 360 E HN 0.514 nan 8.360 nan 0.000 0.434 361 K N 0.366 120.776 120.400 0.016 0.000 2.306 361 K HA 0.126 4.444 4.320 -0.004 0.000 0.200 361 K C -1.608 175.043 176.600 0.084 0.000 1.083 361 K CA -0.035 56.307 56.287 0.091 0.000 0.959 361 K CB -0.307 32.332 32.500 0.233 0.000 0.994 361 K HN 0.152 nan 8.250 nan 0.000 0.492 362 P HA 0.045 nan 4.420 nan 0.000 0.277 362 P C -1.319 175.978 177.300 -0.005 0.000 1.240 362 P CA -0.096 63.016 63.100 0.020 0.000 0.798 362 P CB 0.666 32.345 31.700 -0.035 0.000 0.979 363 K N 3.148 123.534 120.400 -0.023 0.000 2.231 363 K HA 0.259 4.577 4.320 -0.004 0.000 0.275 363 K C -0.041 176.505 176.600 -0.091 0.000 1.105 363 K CA -0.759 55.498 56.287 -0.050 0.000 0.931 363 K CB 0.123 32.592 32.500 -0.052 0.000 1.296 363 K HN 0.233 nan 8.250 nan 0.000 0.446 364 L N 3.559 124.740 121.223 -0.069 0.000 2.467 364 L HA 0.318 4.656 4.340 -0.004 0.000 0.270 364 L C 0.526 177.305 176.870 -0.151 0.000 1.205 364 L CA 0.081 54.868 54.840 -0.088 0.000 0.828 364 L CB -0.507 41.528 42.059 -0.041 0.000 1.101 364 L HN 0.645 nan 8.230 nan 0.000 0.479 365 L N 2.485 123.571 121.223 -0.229 0.000 2.409 365 L HA 0.525 4.863 4.340 -0.004 0.000 0.255 365 L C -2.447 174.343 176.870 -0.133 0.000 1.027 365 L CA -1.732 52.962 54.840 -0.244 0.000 0.834 365 L CB 2.952 44.740 42.059 -0.452 0.000 1.426 365 L HN 0.425 nan 8.230 nan 0.000 0.411 366 P HA 0.109 nan 4.420 nan 0.000 0.279 366 P C -0.659 176.766 177.300 0.208 0.000 1.239 366 P CA -0.487 62.649 63.100 0.059 0.000 0.789 366 P CB 1.181 32.897 31.700 0.026 0.000 0.933 367 L N 2.564 123.901 121.223 0.190 0.000 2.623 367 L HA 0.089 4.427 4.340 -0.004 0.000 0.281 367 L C 0.321 177.245 176.870 0.091 0.000 1.150 367 L CA 0.787 55.749 54.840 0.204 0.000 0.965 367 L CB -1.187 40.946 42.059 0.124 0.000 1.303 367 L HN 0.396 nan 8.230 nan 0.000 0.467 368 E N 3.721 123.971 120.200 0.084 0.000 2.489 368 E HA 0.134 4.481 4.350 -0.004 0.000 0.232 368 E C 0.770 177.315 176.600 -0.092 0.000 0.990 368 E CA -0.498 55.901 56.400 -0.001 0.000 0.768 368 E CB 0.642 30.360 29.700 0.031 0.000 1.270 368 E HN 0.625 nan 8.360 nan 0.000 0.423 369 L N 2.548 123.705 121.223 -0.111 0.000 2.283 369 L HA -0.250 4.087 4.340 -0.004 0.000 0.217 369 L C 2.242 178.949 176.870 -0.271 0.000 1.104 369 L CA 1.419 56.162 54.840 -0.163 0.000 0.772 369 L CB -0.415 41.566 42.059 -0.130 0.000 0.899 369 L HN 0.549 nan 8.230 nan 0.000 0.439 370 E N 0.143 120.199 120.200 -0.240 0.000 2.015 370 E HA -0.161 4.187 4.350 -0.004 0.000 0.191 370 E C 1.734 178.253 176.600 -0.136 0.000 0.991 370 E CA 1.172 57.438 56.400 -0.224 0.000 0.802 370 E CB 0.122 29.733 29.700 -0.148 0.000 0.759 370 E HN 0.326 nan 8.360 nan 0.000 0.447 371 K N -0.090 120.258 120.400 -0.087 0.000 2.404 371 K HA 0.127 4.445 4.320 -0.004 0.000 0.194 371 K C 1.613 178.175 176.600 -0.064 0.000 1.023 371 K CA 0.205 56.468 56.287 -0.041 0.000 1.094 371 K CB 0.378 32.882 32.500 0.007 0.000 0.841 371 K HN 0.050 nan 8.250 nan 0.000 0.523 372 T N 0.546 114.988 114.554 -0.187 0.000 3.009 372 T HA 0.054 4.402 4.350 -0.004 0.000 0.258 372 T C 1.865 176.479 174.700 -0.144 0.000 1.063 372 T CA 0.882 62.717 62.100 -0.442 0.000 1.139 372 T CB 0.173 68.608 68.868 -0.722 0.000 0.890 372 T HN 0.234 nan 8.240 nan 0.000 0.471 373 A N 1.139 123.946 122.820 -0.022 0.000 2.014 373 A HA 0.125 4.443 4.320 -0.004 0.000 0.218 373 A C 2.108 179.748 177.584 0.093 0.000 1.163 373 A CA 0.808 52.909 52.037 0.105 0.000 0.652 373 A CB -0.624 18.462 19.000 0.144 0.000 0.808 373 A HN 0.517 nan 8.150 nan 0.000 0.449 374 I N -0.462 120.132 120.570 0.040 0.000 2.406 374 I HA -0.125 4.043 4.170 -0.004 0.000 0.249 374 I C 1.285 177.447 176.117 0.075 0.000 1.122 374 I CA 0.292 61.615 61.300 0.039 0.000 1.431 374 I CB -0.355 37.653 38.000 0.013 0.000 1.087 374 I HN 0.363 nan 8.210 nan 0.000 0.424 375 Q N 3.009 122.864 119.800 0.091 0.000 2.308 375 Q HA -0.096 4.242 4.340 -0.004 0.000 0.313 375 Q C -0.179 175.981 176.000 0.268 0.000 1.075 375 Q CA 0.901 56.792 55.803 0.147 0.000 0.995 375 Q CB -0.028 28.752 28.738 0.071 0.000 1.107 375 Q HN 0.283 nan 8.270 nan 0.000 0.380 376 N N 3.303 122.114 118.700 0.184 0.000 2.456 376 N HA 0.310 5.047 4.740 -0.004 0.000 0.288 376 N C -1.385 174.235 175.510 0.185 0.000 1.059 376 N CA -0.339 52.772 53.050 0.102 0.000 0.946 376 N CB 0.534 39.020 38.487 -0.001 0.000 1.150 376 N HN 0.628 nan 8.380 nan 0.000 0.479 377 Y N -0.695 119.611 120.300 0.011 0.000 2.605 377 Y HA 0.479 5.027 4.550 -0.004 0.000 0.343 377 Y C -0.015 175.799 175.900 -0.144 0.000 1.036 377 Y CA -1.054 57.018 58.100 -0.047 0.000 1.065 377 Y CB 0.745 39.101 38.460 -0.173 0.000 1.288 377 Y HN 0.179 nan 8.280 nan 0.000 0.481 378 T N 0.328 114.922 114.554 0.066 0.000 2.922 378 T HA 0.286 4.634 4.350 -0.004 0.000 0.285 378 T C 0.364 175.110 174.700 0.076 0.000 1.005 378 T CA -0.183 61.920 62.100 0.006 0.000 1.061 378 T CB 1.391 70.290 68.868 0.052 0.000 1.007 378 T HN 0.829 nan 8.240 nan 0.000 0.502 379 V N 3.269 123.207 119.914 0.040 0.000 2.672 379 V HA 0.079 4.197 4.120 -0.004 0.000 0.242 379 V C 2.444 178.680 176.094 0.236 0.000 1.059 379 V CA 2.089 64.472 62.300 0.138 0.000 1.081 379 V CB -0.447 31.424 31.823 0.079 0.000 0.752 379 V HN 1.115 nan 8.190 nan 0.000 0.472 380 T N -2.202 112.455 114.554 0.172 0.000 3.088 380 T HA 0.156 4.504 4.350 -0.004 0.000 0.259 380 T C 0.694 175.516 174.700 0.205 0.000 1.122 380 T CA 0.542 62.759 62.100 0.194 0.000 1.095 380 T CB 0.018 68.959 68.868 0.121 0.000 0.930 380 T HN 0.639 nan 8.240 nan 0.000 0.508 381 E N -0.403 119.913 120.200 0.194 0.000 2.440 381 E HA 0.525 4.872 4.350 -0.004 0.000 0.263 381 E C -1.104 175.723 176.600 0.379 0.000 0.938 381 E CA -1.259 55.272 56.400 0.218 0.000 0.831 381 E CB 0.998 30.722 29.700 0.040 0.000 1.456 381 E HN 0.045 nan 8.360 nan 0.000 0.427 382 F N 1.394 121.358 119.950 0.023 0.000 2.518 382 F HA 0.140 4.665 4.527 -0.004 0.000 0.359 382 F C 0.428 176.261 175.800 0.054 0.000 1.118 382 F CA -0.392 57.643 58.000 0.057 0.000 1.287 382 F CB 0.104 39.038 39.000 -0.109 0.000 1.132 382 F HN 0.198 nan 8.300 nan 0.000 0.587 383 Q N 4.771 124.692 119.800 0.202 0.000 2.290 383 Q HA 0.288 4.626 4.340 -0.004 0.000 0.259 383 Q C -1.652 174.247 176.000 -0.167 0.000 0.941 383 Q CA -1.639 54.162 55.803 -0.004 0.000 0.912 383 Q CB 1.204 29.893 28.738 -0.081 0.000 1.244 383 Q HN 0.213 nan 8.270 nan 0.000 0.441 384 P HA -0.111 nan 4.420 nan 0.000 0.223 384 P C -0.348 176.834 177.300 -0.196 0.000 1.151 384 P CA 0.866 63.957 63.100 -0.014 0.000 0.787 384 P CB 0.634 32.359 31.700 0.042 0.000 0.788 385 L N 0.110 121.187 121.223 -0.243 0.000 2.295 385 L HA 0.336 4.673 4.340 -0.004 0.000 0.285 385 L C -0.520 176.184 176.870 -0.278 0.000 1.035 385 L CA -0.664 54.016 54.840 -0.266 0.000 0.806 385 L CB 0.869 42.794 42.059 -0.224 0.000 1.214 385 L HN -0.071 nan 8.230 nan 0.000 0.426 386 Y N 2.279 122.571 120.300 -0.012 0.000 2.344 386 Y HA 0.264 4.812 4.550 -0.004 0.000 0.328 386 Y C -0.688 175.222 175.900 0.016 0.000 1.067 386 Y CA -0.882 57.302 58.100 0.139 0.000 1.247 386 Y CB 1.187 39.686 38.460 0.065 0.000 1.113 386 Y HN 0.350 nan 8.280 nan 0.000 0.465 387 Y N 2.105 122.545 120.300 0.233 0.000 2.569 387 Y HA 0.160 4.708 4.550 -0.004 0.000 0.332 387 Y C 0.374 176.371 175.900 0.161 0.000 1.120 387 Y CA -0.418 57.758 58.100 0.126 0.000 1.416 387 Y CB 0.298 38.809 38.460 0.085 0.000 1.210 387 Y HN 0.233 nan 8.280 nan 0.000 0.528 388 V N 4.884 124.906 119.914 0.180 0.000 2.372 388 V HA 0.410 4.528 4.120 -0.004 0.000 0.261 388 V C 0.478 176.630 176.094 0.096 0.000 1.055 388 V CA -0.848 61.530 62.300 0.130 0.000 0.930 388 V CB -0.107 31.744 31.823 0.046 0.000 1.031 388 V HN 0.866 nan 8.190 nan 0.000 0.479 389 A N 3.895 126.770 122.820 0.092 0.000 2.327 389 A HA 0.470 4.788 4.320 -0.004 0.000 0.283 389 A C 1.036 178.528 177.584 -0.153 0.000 1.127 389 A CA -0.442 51.573 52.037 -0.037 0.000 0.810 389 A CB 0.441 19.391 19.000 -0.084 0.000 1.066 389 A HN 0.882 nan 8.150 nan 0.000 0.492 390 E N 0.755 120.854 120.200 -0.167 0.000 2.031 390 E HA -0.039 4.309 4.350 -0.004 0.000 0.193 390 E C 0.582 176.990 176.600 -0.320 0.000 0.994 390 E CA 1.506 57.791 56.400 -0.192 0.000 0.800 390 E CB 0.068 29.678 29.700 -0.151 0.000 0.752 390 E HN 0.549 nan 8.360 nan 0.000 0.447 391 S N -2.540 112.915 115.700 -0.407 0.000 2.615 391 S HA 0.270 4.738 4.470 -0.004 0.000 0.269 391 S C -0.143 174.067 174.600 -0.650 0.000 1.161 391 S CA -0.806 57.014 58.200 -0.634 0.000 0.817 391 S CB 0.313 63.274 63.200 -0.399 0.000 1.131 391 S HN 0.118 nan 8.310 nan 0.000 0.467 392 F N 1.515 121.271 119.950 -0.323 0.000 2.259 392 F HA 0.075 4.600 4.527 -0.004 0.000 0.298 392 F C 2.516 178.094 175.800 -0.370 0.000 1.088 392 F CA 0.577 58.312 58.000 -0.441 0.000 1.358 392 F CB -0.200 38.665 39.000 -0.225 0.000 1.040 392 F HN 0.490 nan 8.300 nan 0.000 0.505 393 N N 0.867 119.519 118.700 -0.081 0.000 2.244 393 N HA -0.194 4.543 4.740 -0.004 0.000 0.183 393 N C 1.437 176.874 175.510 -0.120 0.000 1.016 393 N CA 1.483 54.496 53.050 -0.062 0.000 0.866 393 N CB -0.323 38.142 38.487 -0.036 0.000 0.980 393 N HN 0.262 nan 8.380 nan 0.000 0.430 394 D N -0.137 120.154 120.400 -0.183 0.000 2.103 394 D HA 0.064 4.702 4.640 -0.004 0.000 0.199 394 D C 1.822 178.011 176.300 -0.185 0.000 0.978 394 D CA 1.355 55.255 54.000 -0.165 0.000 0.829 394 D CB -0.150 40.543 40.800 -0.178 0.000 0.981 394 D HN 0.277 nan 8.370 nan 0.000 0.464 395 A N 0.723 123.358 122.820 -0.308 0.000 1.902 395 A HA -0.196 4.122 4.320 -0.004 0.000 0.217 395 A C 2.063 179.481 177.584 -0.275 0.000 1.181 395 A CA 1.917 53.737 52.037 -0.361 0.000 0.623 395 A CB -0.732 17.864 19.000 -0.672 0.000 0.818 395 A HN 0.284 nan 8.150 nan 0.000 0.443 396 K N -0.267 119.953 120.400 -0.299 0.000 2.144 396 K HA -0.259 4.059 4.320 -0.004 0.000 0.209 396 K C 1.645 178.277 176.600 0.053 0.000 1.047 396 K CA 1.928 58.224 56.287 0.014 0.000 0.927 396 K CB -0.141 32.390 32.500 0.051 0.000 0.716 396 K HN 0.481 nan 8.250 nan 0.000 0.454 397 E N 0.894 121.093 120.200 -0.002 0.000 2.072 397 E HA -0.135 4.212 4.350 -0.004 0.000 0.190 397 E C 1.829 178.454 176.600 0.042 0.000 0.982 397 E CA 0.898 57.309 56.400 0.018 0.000 0.803 397 E CB -0.091 29.604 29.700 -0.008 0.000 0.755 397 E HN 0.366 nan 8.360 nan 0.000 0.453 398 K N 0.956 121.371 120.400 0.025 0.000 2.281 398 K HA -0.076 4.241 4.320 -0.004 0.000 0.203 398 K C 2.154 178.851 176.600 0.161 0.000 1.046 398 K CA 0.822 57.141 56.287 0.054 0.000 0.938 398 K CB -0.266 32.244 32.500 0.016 0.000 0.737 398 K HN 0.104 nan 8.250 nan 0.000 0.458 399 V N 0.144 120.169 119.914 0.185 0.000 2.685 399 V HA 0.010 4.127 4.120 -0.004 0.000 0.244 399 V C 2.372 178.565 176.094 0.165 0.000 1.054 399 V CA 0.500 62.950 62.300 0.250 0.000 1.076 399 V CB -0.427 31.561 31.823 0.274 0.000 0.725 399 V HN 0.149 nan 8.190 nan 0.000 0.467 400 R N 1.875 122.443 120.500 0.113 0.000 2.097 400 R HA -0.185 4.152 4.340 -0.004 0.000 0.236 400 R C 2.337 178.675 176.300 0.064 0.000 1.135 400 R CA 2.259 58.398 56.100 0.065 0.000 0.934 400 R CB -0.629 29.701 30.300 0.050 0.000 0.846 400 R HN 0.796 nan 8.270 nan 0.000 0.431 401 N N 0.258 119.009 118.700 0.085 0.000 2.106 401 N HA -0.217 4.520 4.740 -0.004 0.000 0.188 401 N C 2.036 177.641 175.510 0.159 0.000 1.029 401 N CA 1.120 54.222 53.050 0.085 0.000 0.848 401 N CB -0.833 37.695 38.487 0.067 0.000 1.007 401 N HN 0.266 nan 8.380 nan 0.000 0.423 402 F N 2.193 122.147 119.950 0.007 0.000 2.225 402 F HA -0.227 4.298 4.527 -0.003 0.000 0.302 402 F C 2.503 178.289 175.800 -0.023 0.000 1.068 402 F CA 0.765 58.776 58.000 0.019 0.000 1.327 402 F CB 0.083 39.117 39.000 0.056 0.000 1.043 402 F HN 0.118 nan 8.300 nan 0.000 0.506 403 A N 0.225 123.062 122.820 0.028 0.000 1.929 403 A HA -0.055 4.263 4.320 -0.004 0.000 0.216 403 A C 2.281 179.782 177.584 -0.139 0.000 1.176 403 A CA 1.304 53.248 52.037 -0.155 0.000 0.628 403 A CB -1.139 17.787 19.000 -0.125 0.000 0.816 403 A HN 0.448 nan 8.150 nan 0.000 0.444 404 A N -0.201 122.589 122.820 -0.051 0.000 2.015 404 A HA -0.046 4.272 4.320 -0.004 0.000 0.219 404 A C 2.240 179.793 177.584 -0.053 0.000 1.163 404 A CA 2.113 54.114 52.037 -0.059 0.000 0.646 404 A CB -1.171 17.818 19.000 -0.019 0.000 0.806 404 A HN 0.771 nan 8.150 nan 0.000 0.448 405 T N -2.129 112.437 114.554 0.020 0.000 3.148 405 T HA 0.329 4.677 4.350 -0.004 0.000 0.253 405 T C 0.439 175.093 174.700 -0.076 0.000 1.134 405 T CA -0.043 62.090 62.100 0.056 0.000 1.051 405 T CB -0.625 68.369 68.868 0.210 0.000 0.959 405 T HN 0.274 nan 8.240 nan 0.000 0.525 406 I N 3.460 123.868 120.570 -0.270 0.000 2.331 406 I HA 0.310 4.478 4.170 -0.004 0.000 0.292 406 I C -2.103 173.726 176.117 -0.479 0.000 0.998 406 I CA -2.975 57.938 61.300 -0.645 0.000 1.267 406 I CB 1.414 39.016 38.000 -0.664 0.000 1.386 406 I HN -0.050 nan 8.210 nan 0.000 0.476 407 P HA 0.160 nan 4.420 nan 0.000 0.268 407 P C -0.802 176.353 177.300 -0.241 0.000 1.282 407 P CA 0.029 62.984 63.100 -0.242 0.000 0.880 407 P CB 0.149 31.783 31.700 -0.111 0.000 0.971 408 R N 4.633 124.965 120.500 -0.279 0.000 2.510 408 R HA 0.285 4.623 4.340 -0.004 0.000 0.294 408 R C -2.240 173.889 176.300 -0.284 0.000 1.056 408 R CA -1.789 54.072 56.100 -0.398 0.000 0.918 408 R CB 2.077 31.891 30.300 -0.810 0.000 1.187 408 R HN 0.148 nan 8.270 nan 0.000 0.437 409 P HA -0.026 nan 4.420 nan 0.000 0.279 409 P C -0.987 176.477 177.300 0.274 0.000 1.451 409 P CA 0.637 63.819 63.100 0.136 0.000 0.783 409 P CB -0.255 31.571 31.700 0.210 0.000 1.490 410 F N -5.515 114.432 119.950 -0.006 0.000 3.194 410 F HA 0.659 5.185 4.527 -0.002 0.000 0.327 410 F C -1.374 174.406 175.800 -0.034 0.000 1.141 410 F CA -1.248 56.750 58.000 -0.003 0.000 0.862 410 F CB 0.209 39.226 39.000 0.028 0.000 1.447 410 F HN -0.480 nan 8.300 nan 0.000 0.479 411 S N 0.544 116.302 115.700 0.098 0.000 2.540 411 S HA 0.746 5.214 4.470 -0.004 0.000 0.275 411 S C -1.046 173.645 174.600 0.153 0.000 1.123 411 S CA -0.460 57.716 58.200 -0.041 0.000 0.907 411 S CB 1.942 65.119 63.200 -0.039 0.000 1.081 411 S HN 1.228 nan 8.310 nan 0.000 0.476 412 V N 1.034 120.982 119.914 0.057 0.000 2.834 412 V HA 0.882 5.000 4.120 -0.004 0.000 0.313 412 V C -0.319 175.795 176.094 0.033 0.000 1.060 412 V CA -0.940 61.405 62.300 0.075 0.000 0.989 412 V CB 1.508 33.323 31.823 -0.013 0.000 1.041 412 V HN 0.949 nan 8.190 nan 0.000 0.459 413 R N 2.116 122.647 120.500 0.051 0.000 2.518 413 R HA 0.409 4.747 4.340 -0.004 0.000 0.287 413 R C -2.183 174.157 176.300 0.066 0.000 1.135 413 R CA -0.588 55.540 56.100 0.047 0.000 0.967 413 R CB 1.427 31.749 30.300 0.037 0.000 1.212 413 R HN 0.895 nan 8.270 nan 0.000 0.422 414 Y N 2.661 122.918 120.300 -0.071 0.000 2.304 414 Y HA 0.318 4.865 4.550 -0.004 0.000 0.328 414 Y C -0.640 175.243 175.900 -0.028 0.000 1.123 414 Y CA -0.241 57.802 58.100 -0.095 0.000 1.218 414 Y CB 1.421 39.774 38.460 -0.178 0.000 1.207 414 Y HN 0.652 nan 8.280 nan 0.000 0.495 415 D N 7.981 127.897 120.400 -0.807 0.000 2.464 415 D HA 0.308 4.946 4.640 -0.004 0.000 0.243 415 D C -2.085 173.777 176.300 -0.729 0.000 1.104 415 D CA -2.583 51.124 54.000 -0.488 0.000 0.883 415 D CB 1.564 42.231 40.800 -0.223 0.000 1.050 415 D HN 0.297 nan 8.370 nan 0.000 0.524 416 P HA -0.139 nan 4.420 nan 0.000 0.222 416 P C 0.922 178.065 177.300 -0.261 0.000 1.147 416 P CA 0.833 63.755 63.100 -0.298 0.000 0.790 416 P CB 0.122 31.704 31.700 -0.197 0.000 0.780 417 Y N 0.941 121.175 120.300 -0.109 0.000 2.314 417 Y HA -0.073 4.474 4.550 -0.004 0.000 0.293 417 Y C 2.363 178.231 175.900 -0.053 0.000 1.129 417 Y CA 1.869 59.935 58.100 -0.056 0.000 1.201 417 Y CB -0.904 37.526 38.460 -0.051 0.000 0.999 417 Y HN 0.098 nan 8.280 nan 0.000 0.541 418 T N -3.793 110.787 114.554 0.043 0.000 3.084 418 T HA 0.132 4.479 4.350 -0.004 0.000 0.270 418 T C 0.301 174.995 174.700 -0.010 0.000 1.008 418 T CA -0.260 61.851 62.100 0.017 0.000 0.900 418 T CB -0.089 68.783 68.868 0.006 0.000 1.084 418 T HN 0.247 nan 8.240 nan 0.000 0.538 419 Q N 0.501 120.259 119.800 -0.070 0.000 2.439 419 Q HA -0.194 4.144 4.340 -0.004 0.000 0.325 419 Q C -0.232 175.845 176.000 0.129 0.000 1.372 419 Q CA 0.465 56.309 55.803 0.069 0.000 0.909 419 Q CB -1.163 27.685 28.738 0.183 0.000 1.167 419 Q HN 0.611 nan 8.270 nan 0.000 0.418 420 R N 0.270 120.698 120.500 -0.119 0.000 2.673 420 R HA 0.534 4.871 4.340 -0.004 0.000 0.281 420 R C -0.831 175.470 176.300 0.003 0.000 0.991 420 R CA -0.920 55.216 56.100 0.061 0.000 0.896 420 R CB 1.274 31.584 30.300 0.017 0.000 1.201 420 R HN 0.091 nan 8.270 nan 0.000 0.457 421 I N 2.299 122.990 120.570 0.202 0.000 2.440 421 I HA 0.234 4.402 4.170 -0.004 0.000 0.294 421 I C 0.057 176.241 176.117 0.112 0.000 0.995 421 I CA -0.027 61.377 61.300 0.173 0.000 1.306 421 I CB 1.665 39.793 38.000 0.215 0.000 1.407 421 I HN 0.665 nan 8.210 nan 0.000 0.501 422 E N 5.005 125.254 120.200 0.083 0.000 2.187 422 E HA 0.453 4.801 4.350 -0.004 0.000 0.268 422 E C -1.521 175.140 176.600 0.103 0.000 0.896 422 E CA -0.624 55.818 56.400 0.070 0.000 0.766 422 E CB 1.999 31.721 29.700 0.037 0.000 1.142 422 E HN 0.305 nan 8.360 nan 0.000 0.408 423 V N 6.082 126.057 119.914 0.103 0.000 2.350 423 V HA 0.314 4.431 4.120 -0.004 0.000 0.276 423 V C 0.111 176.277 176.094 0.120 0.000 1.028 423 V CA -0.492 61.889 62.300 0.135 0.000 0.860 423 V CB 0.693 32.550 31.823 0.057 0.000 0.990 423 V HN 0.623 nan 8.190 nan 0.000 0.453 424 L N 3.428 124.750 121.223 0.166 0.000 2.334 424 L HA 0.577 4.914 4.340 -0.004 0.000 0.270 424 L C -0.145 176.818 176.870 0.155 0.000 1.018 424 L CA -0.692 54.222 54.840 0.123 0.000 0.811 424 L CB 1.857 43.966 42.059 0.084 0.000 1.271 424 L HN 0.657 nan 8.230 nan 0.000 0.443 425 D N 0.600 121.062 120.400 0.103 0.000 2.359 425 D HA 0.100 4.738 4.640 -0.004 0.000 0.230 425 D C 1.060 177.399 176.300 0.066 0.000 1.118 425 D CA -0.421 53.637 54.000 0.098 0.000 0.844 425 D CB 0.628 41.469 40.800 0.069 0.000 1.059 425 D HN 0.483 nan 8.370 nan 0.000 0.493 426 N N 2.740 121.475 118.700 0.058 0.000 2.297 426 N HA -0.364 4.374 4.740 -0.004 0.000 0.198 426 N C 1.115 176.636 175.510 0.018 0.000 0.934 426 N CA 2.129 55.191 53.050 0.021 0.000 0.936 426 N CB -0.906 37.586 38.487 0.008 0.000 1.065 426 N HN 0.464 nan 8.380 nan 0.000 0.645 427 T N 2.015 116.584 114.554 0.024 0.000 2.701 427 T HA -0.170 4.177 4.350 -0.004 0.000 0.263 427 T C 2.154 176.865 174.700 0.018 0.000 1.040 427 T CA 1.816 63.927 62.100 0.019 0.000 1.147 427 T CB -0.251 68.629 68.868 0.021 0.000 0.865 427 T HN 0.597 nan 8.240 nan 0.000 0.426 428 Q N 0.579 120.393 119.800 0.024 0.000 2.230 428 Q HA -0.048 4.290 4.340 -0.004 0.000 0.202 428 Q C 2.262 178.274 176.000 0.020 0.000 0.963 428 Q CA 0.831 56.647 55.803 0.022 0.000 0.866 428 Q CB -0.264 28.490 28.738 0.026 0.000 0.931 428 Q HN 0.371 nan 8.270 nan 0.000 0.452 429 Q N 0.604 120.418 119.800 0.023 0.000 2.119 429 Q HA -0.115 4.222 4.340 -0.004 0.000 0.201 429 Q C 2.038 178.043 176.000 0.009 0.000 0.972 429 Q CA 0.813 56.626 55.803 0.017 0.000 0.847 429 Q CB 0.002 28.749 28.738 0.015 0.000 0.903 429 Q HN 0.396 nan 8.270 nan 0.000 0.433 430 L N 1.577 122.805 121.223 0.008 0.000 1.970 430 L HA -0.208 4.130 4.340 -0.004 0.000 0.212 430 L C 2.237 179.110 176.870 0.006 0.000 1.071 430 L CA 1.959 56.802 54.840 0.005 0.000 0.751 430 L CB -0.677 41.385 42.059 0.005 0.000 0.889 430 L HN 0.109 nan 8.230 nan 0.000 0.432 431 K N -0.950 119.454 120.400 0.008 0.000 2.113 431 K HA -0.198 4.120 4.320 -0.004 0.000 0.208 431 K C 1.960 178.564 176.600 0.007 0.000 1.047 431 K CA 1.279 57.571 56.287 0.008 0.000 0.928 431 K CB -0.294 32.212 32.500 0.009 0.000 0.716 431 K HN 0.234 nan 8.250 nan 0.000 0.446 432 I N 1.392 121.967 120.570 0.009 0.000 2.226 432 I HA -0.237 3.931 4.170 -0.004 0.000 0.245 432 I C 2.263 178.385 176.117 0.008 0.000 1.100 432 I CA 1.371 62.677 61.300 0.009 0.000 1.374 432 I CB -1.028 36.979 38.000 0.012 0.000 1.057 432 I HN 0.124 nan 8.210 nan 0.000 0.413 433 L N 0.513 121.740 121.223 0.007 0.000 2.017 433 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 433 L C 2.789 179.662 176.870 0.005 0.000 1.073 433 L CA 1.622 56.466 54.840 0.006 0.000 0.745 433 L CB -0.880 41.181 42.059 0.003 0.000 0.894 433 L HN 0.188 nan 8.230 nan 0.000 0.432 434 A N 0.188 123.011 122.820 0.005 0.000 1.869 434 A HA -0.306 4.012 4.320 -0.004 0.000 0.218 434 A C 2.021 179.608 177.584 0.004 0.000 1.203 434 A CA 2.366 54.406 52.037 0.004 0.000 0.638 434 A CB -0.854 18.148 19.000 0.004 0.000 0.831 434 A HN 0.444 nan 8.150 nan 0.000 0.450 435 D N -0.580 119.823 120.400 0.005 0.000 2.104 435 D HA -0.142 4.496 4.640 -0.004 0.000 0.194 435 D C 2.271 178.574 176.300 0.005 0.000 0.994 435 D CA 1.666 55.669 54.000 0.004 0.000 0.830 435 D CB -0.599 40.203 40.800 0.004 0.000 0.959 435 D HN 0.446 nan 8.370 nan 0.000 0.452 436 S N 0.160 115.864 115.700 0.006 0.000 2.359 436 S HA -0.151 4.316 4.470 -0.004 0.000 0.224 436 S C 2.190 176.794 174.600 0.007 0.000 1.035 436 S CA 0.935 59.140 58.200 0.008 0.000 1.018 436 S CB -0.309 62.897 63.200 0.010 0.000 0.876 436 S HN 0.200 nan 8.310 nan 0.000 0.448 437 I N 1.497 122.070 120.570 0.006 0.000 2.113 437 I HA -0.178 3.990 4.170 -0.004 0.000 0.238 437 I C 2.531 178.651 176.117 0.004 0.000 1.070 437 I CA 1.704 63.007 61.300 0.005 0.000 1.332 437 I CB -0.886 37.117 38.000 0.004 0.000 1.044 437 I HN 0.380 nan 8.210 nan 0.000 0.402 438 N N 0.523 119.225 118.700 0.004 0.000 2.132 438 N HA -0.247 4.491 4.740 -0.004 0.000 0.191 438 N C 1.903 177.414 175.510 0.003 0.000 1.015 438 N CA 1.906 54.958 53.050 0.003 0.000 0.864 438 N CB -0.052 38.437 38.487 0.003 0.000 1.006 438 N HN 0.256 nan 8.380 nan 0.000 0.430 439 S N -0.285 115.417 115.700 0.004 0.000 2.335 439 S HA -0.045 4.423 4.470 -0.004 0.000 0.217 439 S C 1.634 176.237 174.600 0.005 0.000 1.032 439 S CA 0.719 58.921 58.200 0.004 0.000 0.985 439 S CB -0.416 62.787 63.200 0.004 0.000 0.896 439 S HN 0.312 nan 8.310 nan 0.000 0.445 440 E N 0.582 120.786 120.200 0.006 0.000 2.114 440 E HA -0.199 4.149 4.350 -0.004 0.000 0.199 440 E C 2.002 178.605 176.600 0.005 0.000 1.008 440 E CA 1.337 57.741 56.400 0.007 0.000 0.810 440 E CB -0.442 29.263 29.700 0.008 0.000 0.739 440 E HN 0.522 nan 8.360 nan 0.000 0.456 441 I N 0.775 121.347 120.570 0.004 0.000 2.202 441 I HA -0.128 4.040 4.170 -0.004 0.000 0.242 441 I C 2.267 178.385 176.117 0.003 0.000 1.091 441 I CA 1.817 63.118 61.300 0.003 0.000 1.368 441 I CB -0.654 37.348 38.000 0.002 0.000 1.058 441 I HN 0.043 nan 8.210 nan 0.000 0.410 442 G N 0.425 109.227 108.800 0.003 0.000 2.442 442 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.219 442 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.219 442 G C 1.565 176.467 174.900 0.002 0.000 1.141 442 G CA 1.192 46.294 45.100 0.002 0.000 0.763 442 G HN 0.403 nan 8.290 nan 0.000 0.554 443 I N 0.588 121.160 120.570 0.003 0.000 2.315 443 I HA -0.017 4.150 4.170 -0.004 0.000 0.248 443 I C 2.435 178.555 176.117 0.004 0.000 1.117 443 I CA 0.222 61.524 61.300 0.004 0.000 1.404 443 I CB -0.376 37.627 38.000 0.005 0.000 1.071 443 I HN 0.090 nan 8.210 nan 0.000 0.419 444 L N -0.492 120.733 121.223 0.003 0.000 2.191 444 L HA -0.246 4.092 4.340 -0.004 0.000 0.212 444 L C 2.263 179.134 176.870 0.002 0.000 1.103 444 L CA 1.677 56.518 54.840 0.003 0.000 0.769 444 L CB -0.674 41.387 42.059 0.002 0.000 0.908 444 L HN 0.338 nan 8.230 nan 0.000 0.438 445 C N -0.692 118.609 119.300 0.002 0.000 2.489 445 C HA -0.082 4.376 4.460 -0.004 0.000 0.279 445 C C 2.985 177.976 174.990 0.001 0.000 1.266 445 C CA 1.111 60.130 59.018 0.001 0.000 1.707 445 C CB -0.479 27.262 27.740 0.001 0.000 2.059 445 C HN 0.591 nan 8.230 nan 0.000 0.481 446 S N 1.134 116.835 115.700 0.002 0.000 2.368 446 S HA -0.128 4.339 4.470 -0.004 0.000 0.225 446 S C 2.130 176.732 174.600 0.002 0.000 1.030 446 S CA 1.315 59.517 58.200 0.002 0.000 0.999 446 S CB -0.539 62.662 63.200 0.002 0.000 0.844 446 S HN 0.707 nan 8.310 nan 0.000 0.459 447 A N 1.706 124.527 122.820 0.002 0.000 1.908 447 A HA -0.087 4.231 4.320 -0.004 0.000 0.218 447 A C 2.136 179.721 177.584 0.002 0.000 1.181 447 A CA 1.343 53.382 52.037 0.002 0.000 0.627 447 A CB -0.834 18.168 19.000 0.003 0.000 0.818 447 A HN 0.458 nan 8.150 nan 0.000 0.445 448 L N -0.869 120.355 121.223 0.001 0.000 2.046 448 L HA -0.240 4.098 4.340 -0.004 0.000 0.208 448 L C 2.943 179.813 176.870 0.000 0.000 1.077 448 L CA 1.247 56.087 54.840 0.000 0.000 0.747 448 L CB -0.612 41.447 42.059 -0.000 0.000 0.896 448 L HN 0.384 nan 8.230 nan 0.000 0.432 449 Q N 0.909 120.709 119.800 0.001 0.000 2.077 449 Q HA -0.244 4.094 4.340 -0.004 0.000 0.206 449 Q C 2.131 178.132 176.000 0.001 0.000 0.989 449 Q CA 2.080 57.883 55.803 0.000 0.000 0.853 449 Q CB -0.431 28.307 28.738 0.001 0.000 0.907 449 Q HN 0.652 nan 8.270 nan 0.000 0.418 450 K N -0.021 120.380 120.400 0.001 0.000 2.217 450 K HA 0.002 4.320 4.320 -0.004 0.000 0.202 450 K C 1.762 178.363 176.600 0.001 0.000 1.051 450 K CA 0.767 57.055 56.287 0.001 0.000 0.952 450 K CB -0.258 32.243 32.500 0.002 0.000 0.736 450 K HN 0.107 nan 8.250 nan 0.000 0.453 451 I N 1.432 122.002 120.570 0.001 0.000 3.616 451 I HA -0.048 4.120 4.170 -0.004 0.000 0.306 451 I C -0.630 175.487 176.117 -0.000 0.000 1.232 451 I CA 0.065 61.365 61.300 0.000 0.000 1.182 451 I CB -0.164 37.836 38.000 0.000 0.000 1.007 451 I HN 0.219 nan 8.210 nan 0.000 0.479 452 K N 0.000 120.400 120.400 -0.000 0.000 2.780 452 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 452 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 452 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543