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 3ow4_1_A DATA FIRST_RESID 144 DATA SEQUENCE RVTMNEFEYL KLLGKGTFGK VILVKEKATG RYYAMKILKK EVIVAKDEVA DATA SEQUENCE HTLTENRVLQ NSRHPFLTAL KYSFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFSEDRARFY GAEIVSALDY LHSEKNVVYR DLKLENLMLD KDGHIKITDF DATA SEQUENCE GLCKEGIKDG ATMKXFCGTP EYLAPEVLED NDYGRAVDWW GLGVVMYEMM DATA SEQUENCE CGRLPFYNQD HEKLFELILM EEIRFPRTLG PEAKSLLSGL LKKDPKQRLG DATA SEQUENCE GGSEDAKEIM QHRFFAGIVW QHVYEKKLSP PFKPQVTSET DTRYFDEEFT DATA SEQUENCE AQMITXXXXX XXXXXXXXXX XXRPHFPQFD YSASS 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 144 R HA 0.000 nan 4.340 nan 0.000 0.208 144 R C 0.000 176.162 176.300 -0.231 0.000 0.893 144 R CA 0.000 56.047 56.100 -0.088 0.000 0.921 144 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 145 V N -1.052 118.657 119.914 -0.341 0.000 3.141 145 V HA 0.944 5.063 4.120 -0.001 0.000 0.312 145 V C -0.486 175.227 176.094 -0.634 0.000 1.157 145 V CA 0.139 62.131 62.300 -0.513 0.000 1.041 145 V CB 1.860 33.226 31.823 -0.762 0.000 1.071 145 V HN 1.227 nan 8.190 nan 0.000 0.441 146 T N -0.650 113.507 114.554 -0.661 0.000 2.742 146 T HA 0.393 4.743 4.350 -0.001 0.000 0.282 146 T C 0.902 175.276 174.700 -0.544 0.000 1.025 146 T CA -0.673 60.974 62.100 -0.755 0.000 1.020 146 T CB 1.709 70.378 68.868 -0.332 0.000 1.317 146 T HN 0.642 nan 8.240 nan 0.000 0.538 147 M N 0.752 120.236 119.600 -0.194 0.000 2.267 147 M HA -0.060 4.419 4.480 -0.001 0.000 0.263 147 M C 1.745 178.238 176.300 0.320 0.000 1.063 147 M CA 1.650 57.105 55.300 0.259 0.000 1.090 147 M CB -1.461 31.298 32.600 0.265 0.000 1.392 147 M HN 0.719 nan 8.290 nan 0.000 0.422 148 N N -0.204 118.554 118.700 0.098 0.000 2.424 148 N HA -0.090 4.649 4.740 -0.001 0.000 0.178 148 N C 0.858 176.335 175.510 -0.055 0.000 1.060 148 N CA 0.271 53.359 53.050 0.063 0.000 0.901 148 N CB 0.307 38.792 38.487 -0.003 0.000 0.979 148 N HN 0.114 nan 8.380 nan 0.000 0.451 149 E N -0.540 119.520 120.200 -0.233 0.000 2.516 149 E HA 0.053 4.403 4.350 -0.001 0.000 0.199 149 E C -0.907 175.205 176.600 -0.813 0.000 1.069 149 E CA 0.485 56.545 56.400 -0.566 0.000 0.876 149 E CB 0.036 29.255 29.700 -0.803 0.000 0.843 149 E HN 0.280 nan 8.360 nan 0.000 0.530 150 F N -0.080 119.793 119.950 -0.129 0.000 2.556 150 F HA 0.380 4.904 4.527 -0.005 0.000 0.314 150 F C 0.416 176.027 175.800 -0.316 0.000 1.106 150 F CA -1.156 56.703 58.000 -0.234 0.000 0.911 150 F CB 1.637 40.440 39.000 -0.328 0.000 1.190 150 F HN -0.300 nan 8.300 nan 0.000 0.448 151 E N 1.236 121.372 120.200 -0.107 0.000 2.277 151 E HA 0.283 4.633 4.350 -0.001 0.000 0.274 151 E C -1.589 174.887 176.600 -0.206 0.000 1.022 151 E CA -0.720 55.635 56.400 -0.075 0.000 0.853 151 E CB 1.235 30.934 29.700 -0.002 0.000 1.086 151 E HN 0.490 nan 8.360 nan 0.000 0.397 152 Y N 2.449 122.811 120.300 0.103 0.000 2.717 152 Y HA 0.163 4.736 4.550 0.038 0.000 0.329 152 Y C 0.672 176.608 175.900 0.059 0.000 1.017 152 Y CA -0.249 57.901 58.100 0.083 0.000 1.275 152 Y CB 0.275 38.780 38.460 0.076 0.000 1.109 152 Y HN 0.430 nan 8.280 nan 0.000 0.511 153 L N 1.426 122.726 121.223 0.128 0.000 2.209 153 L HA 0.131 4.470 4.340 -0.001 0.000 0.207 153 L C 0.511 177.417 176.870 0.060 0.000 1.094 153 L CA 0.909 55.802 54.840 0.088 0.000 0.790 153 L CB 0.148 42.251 42.059 0.074 0.000 0.932 153 L HN 0.288 nan 8.230 nan 0.000 0.447 154 K N -0.529 119.896 120.400 0.041 0.000 2.572 154 K HA 0.435 4.755 4.320 -0.001 0.000 0.263 154 K C -1.770 174.838 176.600 0.013 0.000 0.932 154 K CA -0.492 55.805 56.287 0.016 0.000 0.838 154 K CB 1.893 34.372 32.500 -0.035 0.000 1.366 154 K HN -0.204 nan 8.250 nan 0.000 0.425 155 L N 4.876 126.126 121.223 0.045 0.000 2.312 155 L HA 0.447 4.786 4.340 -0.001 0.000 0.281 155 L C -0.424 176.467 176.870 0.035 0.000 1.070 155 L CA 0.236 55.108 54.840 0.053 0.000 0.805 155 L CB 0.697 42.820 42.059 0.107 0.000 1.174 155 L HN 0.840 nan 8.230 nan 0.000 0.434 156 L N 3.975 125.171 121.223 -0.045 0.000 2.717 156 L HA 0.540 4.879 4.340 -0.001 0.000 0.239 156 L C 0.704 177.504 176.870 -0.118 0.000 1.086 156 L CA 0.268 55.052 54.840 -0.092 0.000 0.897 156 L CB 0.428 42.320 42.059 -0.279 0.000 1.214 156 L HN 0.787 nan 8.230 nan 0.000 0.508 157 G N 0.087 108.662 108.800 -0.375 0.000 2.579 157 G HA2 0.375 4.335 3.960 -0.001 0.000 0.292 157 G HA3 0.375 4.335 3.960 -0.001 0.000 0.292 157 G C -2.003 172.506 174.900 -0.651 0.000 1.484 157 G CA -0.392 44.130 45.100 -0.964 0.000 0.813 157 G HN -0.207 nan 8.290 nan 0.000 0.515 158 K N -0.087 119.883 120.400 -0.716 0.000 2.525 158 K HA 0.710 5.029 4.320 -0.001 0.000 0.254 158 K C -0.452 176.115 176.600 -0.055 0.000 0.934 158 K CA -0.428 55.760 56.287 -0.165 0.000 0.802 158 K CB 2.283 34.829 32.500 0.076 0.000 1.295 158 K HN 1.129 nan 8.250 nan 0.000 0.433 159 G N 0.295 109.085 108.800 -0.017 0.000 2.749 159 G HA2 0.204 4.163 3.960 -0.001 0.000 0.300 159 G HA3 0.204 4.163 3.960 -0.001 0.000 0.300 159 G C 0.465 175.301 174.900 -0.106 0.000 1.352 159 G CA -0.361 44.726 45.100 -0.022 0.000 0.789 159 G HN 0.446 nan 8.290 nan 0.000 0.509 160 T N 0.393 114.777 114.554 -0.284 0.000 2.624 160 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 160 T C 1.917 176.363 174.700 -0.424 0.000 1.041 160 T CA 2.438 64.243 62.100 -0.492 0.000 1.159 160 T CB -0.433 67.893 68.868 -0.904 0.000 0.863 160 T HN 0.342 nan 8.240 nan 0.000 0.434 161 F N 0.980 120.948 119.950 0.030 0.000 2.710 161 F HA 0.406 4.932 4.527 -0.002 0.000 0.298 161 F C 1.657 177.469 175.800 0.020 0.000 1.137 161 F CA 0.124 58.141 58.000 0.028 0.000 1.444 161 F CB -0.029 38.991 39.000 0.033 0.000 1.111 161 F HN 0.411 nan 8.300 nan 0.000 0.580 162 G N 0.155 109.035 108.800 0.134 0.000 2.404 162 G HA2 0.338 4.298 3.960 -0.001 0.000 0.253 162 G HA3 0.338 4.298 3.960 -0.001 0.000 0.253 162 G C -1.685 173.243 174.900 0.047 0.000 1.253 162 G CA -0.912 44.240 45.100 0.086 0.000 0.917 162 G HN 0.099 nan 8.290 nan 0.000 0.480 163 K N -1.531 118.891 120.400 0.037 0.000 2.466 163 K HA 0.830 5.150 4.320 -0.001 0.000 0.260 163 K C -1.637 174.972 176.600 0.016 0.000 1.011 163 K CA -0.993 55.296 56.287 0.003 0.000 0.871 163 K CB 2.652 35.155 32.500 0.005 0.000 1.404 163 K HN 0.554 nan 8.250 nan 0.000 0.450 164 V N 2.009 121.916 119.914 -0.012 0.000 2.443 164 V HA 0.354 4.473 4.120 -0.001 0.000 0.293 164 V C -1.066 175.032 176.094 0.006 0.000 1.021 164 V CA -0.726 61.583 62.300 0.015 0.000 0.848 164 V CB 1.164 32.999 31.823 0.020 0.000 0.998 164 V HN 0.604 nan 8.190 nan 0.000 0.424 165 I N 5.143 125.742 120.570 0.048 0.000 2.377 165 I HA 0.402 4.572 4.170 -0.001 0.000 0.293 165 I C -0.224 175.894 176.117 0.002 0.000 0.987 165 I CA -0.572 60.764 61.300 0.059 0.000 1.185 165 I CB 1.723 39.843 38.000 0.200 0.000 1.341 165 I HN 0.486 nan 8.210 nan 0.000 0.455 166 L N 8.973 130.144 121.223 -0.087 0.000 2.462 166 L HA 0.446 4.785 4.340 -0.001 0.000 0.272 166 L C -0.250 176.572 176.870 -0.080 0.000 1.166 166 L CA 0.321 55.038 54.840 -0.205 0.000 0.880 166 L CB 0.346 42.172 42.059 -0.388 0.000 1.142 166 L HN 0.459 nan 8.230 nan 0.000 0.473 167 V N 2.393 122.281 119.914 -0.044 0.000 2.914 167 V HA 0.647 4.767 4.120 -0.001 0.000 0.314 167 V C -0.591 175.560 176.094 0.096 0.000 1.084 167 V CA -1.118 61.178 62.300 -0.007 0.000 0.963 167 V CB 1.649 33.403 31.823 -0.114 0.000 1.025 167 V HN 0.851 nan 8.190 nan 0.000 0.432 168 K N 1.766 122.177 120.400 0.019 0.000 2.206 168 K HA 0.447 4.767 4.320 -0.001 0.000 0.264 168 K C -0.389 176.223 176.600 0.019 0.000 0.967 168 K CA -0.405 55.779 56.287 -0.172 0.000 0.844 168 K CB 1.728 34.058 32.500 -0.283 0.000 1.099 168 K HN 1.006 nan 8.250 nan 0.000 0.441 169 E N 4.047 124.287 120.200 0.067 0.000 2.194 169 E HA 0.041 4.391 4.350 -0.001 0.000 0.284 169 E C 0.077 176.592 176.600 -0.142 0.000 1.035 169 E CA -0.144 56.277 56.400 0.035 0.000 0.836 169 E CB 0.953 30.798 29.700 0.242 0.000 1.070 169 E HN 0.578 nan 8.360 nan 0.000 0.401 170 K N 3.008 123.268 120.400 -0.233 0.000 2.001 170 K HA -0.230 4.089 4.320 -0.001 0.000 0.214 170 K C 1.833 178.345 176.600 -0.146 0.000 1.050 170 K CA 1.903 58.082 56.287 -0.181 0.000 0.934 170 K CB -0.169 32.217 32.500 -0.190 0.000 0.718 170 K HN 0.612 nan 8.250 nan 0.000 0.443 171 A N 0.416 123.137 122.820 -0.165 0.000 2.070 171 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 171 A C 1.989 179.535 177.584 -0.062 0.000 1.159 171 A CA 2.202 54.173 52.037 -0.109 0.000 0.656 171 A CB -0.567 18.363 19.000 -0.117 0.000 0.800 171 A HN 0.565 nan 8.150 nan 0.000 0.453 172 T N -7.058 107.468 114.554 -0.048 0.000 2.966 172 T HA 0.433 4.783 4.350 -0.001 0.000 0.254 172 T C 1.471 176.143 174.700 -0.048 0.000 0.961 172 T CA 1.023 63.116 62.100 -0.012 0.000 0.915 172 T CB 0.253 69.159 68.868 0.064 0.000 1.186 172 T HN 1.678 nan 8.240 nan 0.000 0.505 173 G N 2.098 110.835 108.800 -0.105 0.000 2.179 173 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 173 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 173 G C 0.127 174.843 174.900 -0.307 0.000 0.977 173 G CA 0.007 44.986 45.100 -0.202 0.000 0.641 173 G HN 0.702 nan 8.290 nan 0.000 0.533 174 R N -0.282 120.108 120.500 -0.184 0.000 2.340 174 R HA 0.463 4.803 4.340 -0.001 0.000 0.300 174 R C -0.312 175.756 176.300 -0.387 0.000 1.069 174 R CA -0.463 55.488 56.100 -0.250 0.000 0.984 174 R CB 0.403 30.610 30.300 -0.155 0.000 1.003 174 R HN 0.308 nan 8.270 nan 0.000 0.459 175 Y N 2.599 122.717 120.300 -0.303 0.000 2.335 175 Y HA 0.142 4.690 4.550 -0.004 0.000 0.331 175 Y C -0.015 175.605 175.900 -0.466 0.000 1.094 175 Y CA 0.363 58.297 58.100 -0.275 0.000 1.253 175 Y CB 0.555 38.885 38.460 -0.216 0.000 1.203 175 Y HN 0.464 nan 8.280 nan 0.000 0.508 176 Y N 0.291 120.692 120.300 0.168 0.000 2.665 176 Y HA 0.744 5.292 4.550 -0.003 0.000 0.336 176 Y C -0.515 175.425 175.900 0.067 0.000 1.085 176 Y CA -1.680 56.509 58.100 0.149 0.000 1.096 176 Y CB 1.732 40.283 38.460 0.152 0.000 1.301 176 Y HN 0.482 nan 8.280 nan 0.000 0.493 177 A N 1.918 124.925 122.820 0.313 0.000 2.291 177 A HA 0.602 4.922 4.320 -0.001 0.000 0.311 177 A C -1.067 176.598 177.584 0.135 0.000 1.224 177 A CA -0.578 51.574 52.037 0.192 0.000 0.821 177 A CB 0.405 19.569 19.000 0.272 0.000 1.172 177 A HN 0.751 nan 8.150 nan 0.000 0.494 178 M N 3.189 122.831 119.600 0.069 0.000 2.088 178 M HA 0.301 4.780 4.480 -0.001 0.000 0.346 178 M C -0.206 176.140 176.300 0.077 0.000 1.111 178 M CA -0.392 54.933 55.300 0.043 0.000 1.017 178 M CB 0.609 33.201 32.600 -0.014 0.000 1.568 178 M HN 0.680 nan 8.290 nan 0.000 0.445 179 K N 6.054 126.519 120.400 0.109 0.000 2.312 179 K HA 0.429 4.749 4.320 -0.001 0.000 0.287 179 K C -1.279 175.384 176.600 0.105 0.000 1.062 179 K CA -0.130 56.233 56.287 0.127 0.000 0.934 179 K CB 0.453 33.059 32.500 0.176 0.000 1.027 179 K HN 0.676 nan 8.250 nan 0.000 0.478 180 I N 6.652 127.264 120.570 0.069 0.000 2.420 180 I HA 0.253 4.422 4.170 -0.001 0.000 0.282 180 I C -0.602 175.536 176.117 0.035 0.000 1.019 180 I CA -0.794 60.520 61.300 0.023 0.000 1.130 180 I CB 0.924 38.938 38.000 0.023 0.000 1.262 180 I HN 0.363 nan 8.210 nan 0.000 0.454 181 L N 5.057 126.288 121.223 0.013 0.000 2.325 181 L HA 0.475 4.814 4.340 -0.001 0.000 0.279 181 L C 0.084 176.949 176.870 -0.008 0.000 1.054 181 L CA -0.930 53.929 54.840 0.032 0.000 0.804 181 L CB 1.390 43.467 42.059 0.030 0.000 1.200 181 L HN 0.420 nan 8.230 nan 0.000 0.436 182 K N 1.949 122.371 120.400 0.037 0.000 2.273 182 K HA 0.146 4.466 4.320 -0.001 0.000 0.287 182 K C 0.762 177.380 176.600 0.030 0.000 1.089 182 K CA -0.028 56.278 56.287 0.032 0.000 0.909 182 K CB 0.841 33.371 32.500 0.050 0.000 1.123 182 K HN 0.338 nan 8.250 nan 0.000 0.473 183 K N 1.897 122.297 120.400 -0.001 0.000 2.059 183 K HA -0.328 3.992 4.320 -0.001 0.000 0.212 183 K C 1.397 178.048 176.600 0.084 0.000 1.050 183 K CA 2.194 58.493 56.287 0.020 0.000 0.927 183 K CB 0.072 32.603 32.500 0.050 0.000 0.714 183 K HN 0.677 nan 8.250 nan 0.000 0.447 184 E N 0.757 121.003 120.200 0.076 0.000 2.082 184 E HA -0.258 4.092 4.350 -0.001 0.000 0.215 184 E C 1.720 178.373 176.600 0.089 0.000 1.048 184 E CA 2.630 59.075 56.400 0.075 0.000 0.869 184 E CB -0.360 29.375 29.700 0.058 0.000 0.773 184 E HN 0.095 nan 8.360 nan 0.000 0.466 185 V N 0.849 120.822 119.914 0.099 0.000 2.255 185 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 185 V C 2.494 178.701 176.094 0.189 0.000 1.051 185 V CA 1.906 64.290 62.300 0.140 0.000 1.018 185 V CB -0.670 31.248 31.823 0.159 0.000 0.641 185 V HN 0.365 nan 8.190 nan 0.000 0.445 186 I N 0.281 120.952 120.570 0.168 0.000 2.113 186 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 186 I C 2.475 178.673 176.117 0.135 0.000 1.064 186 I CA 1.788 63.168 61.300 0.134 0.000 1.320 186 I CB -1.352 36.682 38.000 0.057 0.000 1.028 186 I HN 0.191 nan 8.210 nan 0.000 0.406 187 V N 1.204 121.204 119.914 0.144 0.000 2.307 187 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 187 V C 2.810 178.956 176.094 0.086 0.000 1.045 187 V CA 1.751 64.119 62.300 0.113 0.000 1.024 187 V CB -1.276 30.604 31.823 0.096 0.000 0.651 187 V HN 0.467 nan 8.190 nan 0.000 0.449 188 A N -0.568 122.307 122.820 0.092 0.000 1.898 188 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 188 A C 2.093 179.734 177.584 0.095 0.000 1.181 188 A CA 1.427 53.512 52.037 0.080 0.000 0.620 188 A CB -0.330 18.714 19.000 0.073 0.000 0.819 188 A HN 0.360 nan 8.150 nan 0.000 0.442 189 K N -0.514 119.969 120.400 0.139 0.000 2.487 189 K HA 0.019 4.339 4.320 -0.001 0.000 0.192 189 K C -0.037 176.650 176.600 0.144 0.000 1.027 189 K CA 0.562 56.955 56.287 0.177 0.000 1.054 189 K CB -0.230 32.462 32.500 0.321 0.000 0.824 189 K HN 0.532 nan 8.250 nan 0.000 0.510 190 D N 0.818 121.275 120.400 0.095 0.000 3.068 190 D HA -0.141 4.498 4.640 -0.001 0.000 0.218 190 D C -0.228 176.074 176.300 0.003 0.000 1.145 190 D CA 0.432 54.458 54.000 0.044 0.000 0.896 190 D CB -0.363 40.460 40.800 0.038 0.000 1.105 190 D HN 0.193 nan 8.370 nan 0.000 0.423 191 E N 0.021 120.237 120.200 0.026 0.000 2.394 191 E HA 0.090 4.439 4.350 -0.001 0.000 0.191 191 E C 1.855 178.450 176.600 -0.009 0.000 1.044 191 E CA -0.085 56.299 56.400 -0.027 0.000 0.939 191 E CB 0.598 30.220 29.700 -0.131 0.000 1.089 191 E HN 0.255 nan 8.360 nan 0.000 0.456 192 V N 0.881 120.812 119.914 0.028 0.000 2.270 192 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 192 V C 2.359 178.512 176.094 0.099 0.000 1.043 192 V CA 2.072 64.457 62.300 0.141 0.000 1.014 192 V CB -0.472 31.447 31.823 0.160 0.000 0.645 192 V HN 0.319 nan 8.190 nan 0.000 0.447 193 A N -1.115 121.684 122.820 -0.036 0.000 1.933 193 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 193 A C 1.933 179.515 177.584 -0.004 0.000 1.175 193 A CA 2.137 54.143 52.037 -0.051 0.000 0.628 193 A CB -0.841 18.069 19.000 -0.150 0.000 0.814 193 A HN 0.772 nan 8.150 nan 0.000 0.444 194 H N -1.209 117.876 119.070 0.025 0.000 2.363 194 H HA -0.061 4.494 4.556 -0.002 0.000 0.301 194 H C 2.319 177.663 175.328 0.027 0.000 1.074 194 H CA 1.411 57.455 56.048 -0.007 0.000 1.354 194 H CB -0.020 29.698 29.762 -0.075 0.000 1.397 194 H HN 0.450 nan 8.280 nan 0.000 0.516 195 T N 1.156 115.813 114.554 0.172 0.000 2.788 195 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 195 T C 2.092 176.983 174.700 0.317 0.000 1.044 195 T CA 0.930 63.158 62.100 0.214 0.000 1.139 195 T CB -0.183 68.766 68.868 0.135 0.000 0.867 195 T HN 0.217 nan 8.240 nan 0.000 0.454 196 L N 0.575 121.957 121.223 0.265 0.000 2.056 196 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 196 L C 2.948 179.924 176.870 0.176 0.000 1.078 196 L CA 1.189 56.189 54.840 0.268 0.000 0.749 196 L CB -1.221 40.975 42.059 0.228 0.000 0.901 196 L HN 0.257 nan 8.230 nan 0.000 0.433 197 T N -0.751 113.888 114.554 0.141 0.000 2.737 197 T HA -0.270 4.080 4.350 -0.001 0.000 0.269 197 T C 1.789 176.535 174.700 0.076 0.000 1.040 197 T CA 1.685 63.845 62.100 0.099 0.000 1.142 197 T CB -0.146 68.790 68.868 0.112 0.000 0.861 197 T HN 0.377 nan 8.240 nan 0.000 0.456 198 E N 0.571 120.824 120.200 0.088 0.000 2.106 198 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 198 E C 2.249 178.826 176.600 -0.037 0.000 0.984 198 E CA 0.710 57.117 56.400 0.012 0.000 0.806 198 E CB -0.041 29.595 29.700 -0.107 0.000 0.750 198 E HN 0.250 nan 8.360 nan 0.000 0.458 199 N N 1.026 119.794 118.700 0.112 0.000 2.080 199 N HA -0.133 4.607 4.740 -0.001 0.000 0.189 199 N C 1.793 177.234 175.510 -0.114 0.000 1.036 199 N CA 1.250 54.343 53.050 0.071 0.000 0.846 199 N CB -0.077 38.395 38.487 -0.025 0.000 1.015 199 N HN 0.106 nan 8.380 nan 0.000 0.423 200 R N -0.076 120.384 120.500 -0.067 0.000 2.091 200 R HA -0.054 4.285 4.340 -0.001 0.000 0.238 200 R C 2.128 178.353 176.300 -0.124 0.000 1.136 200 R CA 1.167 57.211 56.100 -0.094 0.000 0.959 200 R CB -0.518 29.765 30.300 -0.029 0.000 0.856 200 R HN 0.126 nan 8.270 nan 0.000 0.437 201 V N 1.502 121.350 119.914 -0.110 0.000 2.343 201 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 201 V C 2.328 178.247 176.094 -0.293 0.000 1.051 201 V CA 1.592 63.799 62.300 -0.156 0.000 1.036 201 V CB -0.362 31.412 31.823 -0.082 0.000 0.654 201 V HN 0.271 nan 8.190 nan 0.000 0.451 202 L N -0.803 120.211 121.223 -0.349 0.000 2.072 202 L HA -0.191 4.149 4.340 -0.001 0.000 0.205 202 L C 2.667 179.355 176.870 -0.303 0.000 1.079 202 L CA 1.419 56.028 54.840 -0.386 0.000 0.752 202 L CB -0.600 41.267 42.059 -0.321 0.000 0.906 202 L HN 0.339 nan 8.230 nan 0.000 0.436 203 Q N 0.521 120.092 119.800 -0.382 0.000 2.077 203 Q HA -0.189 4.150 4.340 -0.001 0.000 0.206 203 Q C 0.679 176.547 176.000 -0.220 0.000 0.989 203 Q CA 1.593 57.088 55.803 -0.514 0.000 0.853 203 Q CB -0.197 28.167 28.738 -0.623 0.000 0.907 203 Q HN 0.569 nan 8.270 nan 0.000 0.418 204 N N -0.157 118.456 118.700 -0.144 0.000 2.914 204 N HA 0.051 4.791 4.740 -0.001 0.000 0.304 204 N C -1.525 173.983 175.510 -0.003 0.000 1.727 204 N CA -0.128 52.894 53.050 -0.046 0.000 0.986 204 N CB 0.962 39.431 38.487 -0.029 0.000 1.297 204 N HN -0.034 nan 8.380 nan 0.000 0.490 205 S N 0.075 115.784 115.700 0.014 0.000 2.575 205 S HA 0.603 5.072 4.470 -0.001 0.000 0.278 205 S C -0.802 173.855 174.600 0.094 0.000 1.139 205 S CA -0.932 57.375 58.200 0.178 0.000 0.954 205 S CB 2.422 65.700 63.200 0.131 0.000 1.054 205 S HN 0.391 nan 8.310 nan 0.000 0.483 206 R N 1.400 121.970 120.500 0.116 0.000 2.435 206 R HA 0.636 4.976 4.340 -0.001 0.000 0.308 206 R C -1.683 174.473 176.300 -0.240 0.000 0.975 206 R CA -0.210 55.863 56.100 -0.046 0.000 0.867 206 R CB 0.785 31.077 30.300 -0.013 0.000 1.171 206 R HN 0.972 nan 8.270 nan 0.000 0.470 207 H N 3.885 122.729 119.070 -0.376 0.000 3.029 207 H HA 0.291 4.847 4.556 -0.001 0.000 0.358 207 H C -1.995 173.025 175.328 -0.512 0.000 1.129 207 H CA -1.784 53.942 56.048 -0.536 0.000 1.230 207 H CB 2.273 31.632 29.762 -0.671 0.000 1.827 207 H HN 0.383 nan 8.280 nan 0.000 0.530 208 P HA -0.221 nan 4.420 nan 0.000 0.219 208 P C 0.099 177.041 177.300 -0.597 0.000 1.153 208 P CA 1.576 64.058 63.100 -1.030 0.000 0.865 208 P CB 0.088 30.566 31.700 -2.038 0.000 0.788 209 F N -2.780 117.299 119.950 0.215 0.000 2.683 209 F HA 0.301 4.828 4.527 -0.001 0.000 0.306 209 F C 0.768 176.608 175.800 0.067 0.000 1.102 209 F CA -0.683 57.386 58.000 0.115 0.000 1.244 209 F CB -0.464 38.594 39.000 0.097 0.000 1.029 209 F HN -0.232 nan 8.300 nan 0.000 0.545 210 L N 0.219 121.546 121.223 0.174 0.000 2.322 210 L HA 0.412 4.752 4.340 -0.001 0.000 0.281 210 L C 0.489 177.452 176.870 0.155 0.000 1.014 210 L CA -0.722 54.233 54.840 0.191 0.000 0.815 210 L CB 1.613 43.747 42.059 0.124 0.000 1.247 210 L HN -0.166 nan 8.230 nan 0.000 0.421 211 T N 3.011 117.703 114.554 0.229 0.000 2.750 211 T HA 0.125 4.475 4.350 -0.001 0.000 0.277 211 T C 0.500 175.250 174.700 0.084 0.000 0.996 211 T CA -0.043 62.164 62.100 0.179 0.000 1.195 211 T CB 0.270 69.283 68.868 0.242 0.000 0.963 211 T HN 0.657 nan 8.240 nan 0.000 0.516 212 A N 3.868 126.725 122.820 0.063 0.000 2.332 212 A HA 0.669 4.989 4.320 -0.001 0.000 0.258 212 A C -0.190 177.415 177.584 0.034 0.000 1.087 212 A CA -0.652 51.397 52.037 0.021 0.000 0.802 212 A CB 0.410 19.425 19.000 0.024 0.000 1.042 212 A HN 0.767 nan 8.150 nan 0.000 0.489 213 L N 0.421 121.646 121.223 0.004 0.000 2.356 213 L HA 0.637 4.977 4.340 -0.001 0.000 0.277 213 L C 0.517 177.389 176.870 0.004 0.000 0.996 213 L CA -0.324 54.529 54.840 0.021 0.000 0.822 213 L CB 1.609 43.676 42.059 0.013 0.000 1.256 213 L HN 0.808 nan 8.230 nan 0.000 0.413 214 K N 3.562 123.876 120.400 -0.144 0.000 2.063 214 K HA 0.249 4.569 4.320 -0.001 0.000 0.204 214 K C -0.700 175.614 176.600 -0.477 0.000 1.039 214 K CA 1.270 57.284 56.287 -0.454 0.000 0.957 214 K CB 0.091 32.042 32.500 -0.915 0.000 0.764 214 K HN 0.615 nan 8.250 nan 0.000 0.447 215 Y N -1.396 118.944 120.300 0.066 0.000 2.576 215 Y HA 0.492 5.042 4.550 -0.000 0.000 0.346 215 Y C -0.757 175.242 175.900 0.166 0.000 1.018 215 Y CA -1.304 56.889 58.100 0.154 0.000 1.050 215 Y CB 2.262 40.867 38.460 0.242 0.000 1.280 215 Y HN -0.065 nan 8.280 nan 0.000 0.474 216 S N 2.508 118.409 115.700 0.336 0.000 2.668 216 S HA 0.807 5.277 4.470 -0.001 0.000 0.277 216 S C -1.441 173.217 174.600 0.096 0.000 1.170 216 S CA -0.535 57.655 58.200 -0.016 0.000 0.994 216 S CB 0.068 63.086 63.200 -0.303 0.000 1.051 216 S HN 0.680 nan 8.310 nan 0.000 0.484 217 F N 1.793 121.789 119.950 0.078 0.000 2.824 217 F HA 0.879 5.401 4.527 -0.008 0.000 0.330 217 F C -0.925 174.965 175.800 0.151 0.000 1.175 217 F CA -1.159 56.929 58.000 0.147 0.000 0.974 217 F CB 0.881 39.932 39.000 0.085 0.000 1.430 217 F HN 0.687 nan 8.300 nan 0.000 0.507 218 Q N 0.078 120.118 119.800 0.399 0.000 2.565 218 Q HA 0.732 5.071 4.340 -0.001 0.000 0.294 218 Q C -1.589 174.517 176.000 0.176 0.000 1.005 218 Q CA -0.860 55.025 55.803 0.137 0.000 0.771 218 Q CB 2.588 31.300 28.738 -0.043 0.000 1.486 218 Q HN 0.997 nan 8.270 nan 0.000 0.422 219 T N -3.964 110.616 114.554 0.043 0.000 2.778 219 T HA 0.317 4.667 4.350 -0.001 0.000 0.293 219 T C 0.960 175.633 174.700 -0.046 0.000 1.144 219 T CA -0.111 61.944 62.100 -0.076 0.000 1.010 219 T CB 0.599 69.384 68.868 -0.137 0.000 1.325 219 T HN 0.830 nan 8.240 nan 0.000 0.515 220 H N 0.849 119.968 119.070 0.081 0.000 2.353 220 H HA -0.072 4.479 4.556 -0.009 0.000 0.298 220 H C 0.776 176.137 175.328 0.054 0.000 1.103 220 H CA 1.967 58.057 56.048 0.070 0.000 1.293 220 H CB -0.374 29.421 29.762 0.055 0.000 1.372 220 H HN 0.745 nan 8.280 nan 0.000 0.501 221 D N -0.394 120.187 120.400 0.302 0.000 2.431 221 D HA 0.207 4.846 4.640 -0.001 0.000 0.213 221 D C 0.272 176.613 176.300 0.068 0.000 1.130 221 D CA -0.356 53.747 54.000 0.172 0.000 0.834 221 D CB 0.359 41.266 40.800 0.177 0.000 0.985 221 D HN 0.193 nan 8.370 nan 0.000 0.504 222 R N -0.160 120.346 120.500 0.011 0.000 2.626 222 R HA 0.579 4.919 4.340 -0.001 0.000 0.274 222 R C -1.337 174.838 176.300 -0.207 0.000 1.031 222 R CA -0.720 55.340 56.100 -0.067 0.000 0.898 222 R CB 2.070 32.360 30.300 -0.016 0.000 1.222 222 R HN -0.034 nan 8.270 nan 0.000 0.455 223 L N 1.956 122.991 121.223 -0.313 0.000 2.325 223 L HA 0.601 4.941 4.340 -0.001 0.000 0.281 223 L C -0.788 175.845 176.870 -0.396 0.000 1.004 223 L CA -0.831 53.694 54.840 -0.525 0.000 0.823 223 L CB 1.846 43.404 42.059 -0.834 0.000 1.236 223 L HN 0.553 nan 8.230 nan 0.000 0.415 224 C N 2.922 121.889 119.300 -0.555 0.000 2.379 224 C HA 0.616 5.075 4.460 -0.001 0.000 0.323 224 C C -0.260 174.376 174.990 -0.590 0.000 1.262 224 C CA -0.692 57.947 59.018 -0.633 0.000 1.581 224 C CB 0.589 27.597 27.740 -1.219 0.000 2.221 224 C HN 0.529 nan 8.230 nan 0.000 0.497 225 F N 2.108 121.943 119.950 -0.192 0.000 2.467 225 F HA 0.547 5.072 4.527 -0.002 0.000 0.336 225 F C 0.018 175.762 175.800 -0.093 0.000 1.123 225 F CA -0.597 57.342 58.000 -0.101 0.000 0.964 225 F CB 1.527 40.513 39.000 -0.024 0.000 1.136 225 F HN 0.227 nan 8.300 nan 0.000 0.447 226 V N 5.669 125.652 119.914 0.115 0.000 2.334 226 V HA 0.502 4.622 4.120 -0.001 0.000 0.281 226 V C -0.141 175.972 176.094 0.032 0.000 1.016 226 V CA -0.449 61.876 62.300 0.042 0.000 0.832 226 V CB 1.220 33.076 31.823 0.055 0.000 0.999 226 V HN 0.782 nan 8.190 nan 0.000 0.439 227 M N 2.267 121.940 119.600 0.121 0.000 2.631 227 M HA 0.497 4.977 4.480 -0.001 0.000 0.288 227 M C -0.319 176.208 176.300 0.378 0.000 1.260 227 M CA -0.704 54.702 55.300 0.177 0.000 0.842 227 M CB 2.839 35.536 32.600 0.162 0.000 1.743 227 M HN 0.487 nan 8.290 nan 0.000 0.461 228 E N 1.095 121.509 120.200 0.357 0.000 2.415 228 E HA -0.048 4.302 4.350 -0.001 0.000 0.263 228 E C -1.406 175.407 176.600 0.354 0.000 0.995 228 E CA 0.265 56.908 56.400 0.405 0.000 0.915 228 E CB 0.550 30.409 29.700 0.264 0.000 0.951 228 E HN 0.335 nan 8.360 nan 0.000 0.449 229 Y N 2.353 122.765 120.300 0.186 0.000 2.436 229 Y HA 0.268 4.819 4.550 0.002 0.000 0.336 229 Y C -0.346 175.652 175.900 0.163 0.000 1.049 229 Y CA -1.151 57.041 58.100 0.152 0.000 1.294 229 Y CB 0.530 39.047 38.460 0.096 0.000 1.179 229 Y HN 0.456 nan 8.280 nan 0.000 0.520 230 A N 6.831 129.615 122.820 -0.060 0.000 2.650 230 A HA 0.204 4.524 4.320 -0.001 0.000 0.320 230 A C 0.681 178.041 177.584 -0.373 0.000 1.466 230 A CA -0.541 51.418 52.037 -0.130 0.000 1.099 230 A CB -0.592 18.431 19.000 0.039 0.000 1.136 230 A HN 0.980 nan 8.150 nan 0.000 0.532 231 N N 2.516 120.869 118.700 -0.579 0.000 2.364 231 N HA -0.132 4.608 4.740 -0.001 0.000 0.183 231 N C 1.426 176.929 175.510 -0.012 0.000 1.022 231 N CA 1.296 54.031 53.050 -0.525 0.000 0.883 231 N CB 0.248 38.592 38.487 -0.239 0.000 0.965 231 N HN 0.677 nan 8.380 nan 0.000 0.438 232 G N 0.366 109.121 108.800 -0.076 0.000 2.985 232 G HA2 0.345 4.304 3.960 -0.001 0.000 0.209 232 G HA3 0.345 4.304 3.960 -0.001 0.000 0.209 232 G C 0.852 175.640 174.900 -0.187 0.000 1.165 232 G CA 0.346 45.384 45.100 -0.104 0.000 0.776 232 G HN 0.500 nan 8.290 nan 0.000 0.541 233 G N 0.109 108.683 108.800 -0.377 0.000 2.752 233 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.234 233 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.234 233 G C -0.290 174.470 174.900 -0.233 0.000 1.367 233 G CA -0.295 44.354 45.100 -0.751 0.000 0.879 233 G HN 0.489 nan 8.290 nan 0.000 0.563 234 E N -0.522 119.602 120.200 -0.127 0.000 2.366 234 E HA 0.350 4.700 4.350 -0.001 0.000 0.266 234 E C 1.379 178.118 176.600 0.232 0.000 1.051 234 E CA -0.773 55.684 56.400 0.095 0.000 0.884 234 E CB 1.087 30.907 29.700 0.200 0.000 1.006 234 E HN 0.374 nan 8.360 nan 0.000 0.417 235 L N 2.643 123.968 121.223 0.171 0.000 2.042 235 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 235 L C 1.834 178.872 176.870 0.280 0.000 1.076 235 L CA 1.497 56.455 54.840 0.197 0.000 0.749 235 L CB -0.605 41.494 42.059 0.067 0.000 0.893 235 L HN 0.674 nan 8.230 nan 0.000 0.432 236 F N -0.731 119.278 119.950 0.097 0.000 2.141 236 F HA -0.362 4.163 4.527 -0.002 0.000 0.300 236 F C 2.331 178.181 175.800 0.083 0.000 1.079 236 F CA 1.693 59.738 58.000 0.074 0.000 1.264 236 F CB -0.688 38.356 39.000 0.074 0.000 1.011 236 F HN 0.185 nan 8.300 nan 0.000 0.487 237 F N 0.169 120.072 119.950 -0.079 0.000 2.102 237 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 237 F C 2.770 178.396 175.800 -0.291 0.000 1.105 237 F CA 2.240 60.086 58.000 -0.256 0.000 1.239 237 F CB -0.608 38.242 39.000 -0.249 0.000 0.991 237 F HN 0.041 nan 8.300 nan 0.000 0.474 238 H N -0.770 118.393 119.070 0.154 0.000 2.403 238 H HA -0.069 4.487 4.556 -0.001 0.000 0.298 238 H C 2.285 177.594 175.328 -0.032 0.000 1.059 238 H CA 1.070 57.164 56.048 0.077 0.000 1.363 238 H CB -0.219 29.593 29.762 0.084 0.000 1.410 238 H HN 0.237 nan 8.280 nan 0.000 0.528 239 L N 0.970 122.197 121.223 0.005 0.000 1.994 239 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 239 L C 2.517 179.252 176.870 -0.225 0.000 1.071 239 L CA 1.156 55.863 54.840 -0.223 0.000 0.745 239 L CB -1.278 40.616 42.059 -0.275 0.000 0.892 239 L HN 0.112 nan 8.230 nan 0.000 0.431 240 S N -0.362 115.148 115.700 -0.316 0.000 2.434 240 S HA -0.302 4.168 4.470 -0.001 0.000 0.250 240 S C 1.904 176.323 174.600 -0.301 0.000 1.102 240 S CA 1.930 59.893 58.200 -0.394 0.000 1.104 240 S CB -0.216 62.603 63.200 -0.635 0.000 0.957 240 S HN 0.463 nan 8.310 nan 0.000 0.456 241 R N -0.535 119.802 120.500 -0.272 0.000 2.307 241 R HA 0.257 4.597 4.340 -0.001 0.000 0.200 241 R C 1.742 177.983 176.300 -0.099 0.000 0.893 241 R CA 0.331 56.308 56.100 -0.205 0.000 1.042 241 R CB 0.176 30.322 30.300 -0.257 0.000 1.059 241 R HN 0.309 nan 8.270 nan 0.000 0.530 242 E N -0.070 120.094 120.200 -0.060 0.000 2.465 242 E HA 0.137 4.486 4.350 -0.001 0.000 0.209 242 E C 0.616 177.195 176.600 -0.034 0.000 0.951 242 E CA -0.095 56.306 56.400 0.001 0.000 0.997 242 E CB 0.555 30.332 29.700 0.129 0.000 1.025 242 E HN 0.099 nan 8.360 nan 0.000 0.500 243 R N -1.362 119.080 120.500 -0.097 0.000 1.364 243 R HA -0.203 4.136 4.340 -0.001 0.000 0.054 243 R C -0.733 175.473 176.300 -0.157 0.000 0.950 243 R CA 1.567 57.598 56.100 -0.115 0.000 1.972 243 R CB -0.957 29.297 30.300 -0.076 0.000 0.282 243 R HN 0.095 nan 8.270 nan 0.000 0.723 244 V N 0.534 120.376 119.914 -0.119 0.000 3.049 244 V HA 0.634 4.754 4.120 -0.001 0.000 0.309 244 V C -0.927 175.188 176.094 0.035 0.000 1.148 244 V CA -0.609 61.620 62.300 -0.119 0.000 0.990 244 V CB 1.927 33.717 31.823 -0.055 0.000 1.039 244 V HN 0.187 nan 8.190 nan 0.000 0.430 245 F N 1.166 121.112 119.950 -0.007 0.000 2.483 245 F HA 0.632 5.158 4.527 -0.001 0.000 0.329 245 F C 0.867 176.660 175.800 -0.012 0.000 1.064 245 F CA -1.181 56.818 58.000 -0.001 0.000 0.986 245 F CB 1.883 40.911 39.000 0.048 0.000 1.218 245 F HN 0.582 nan 8.300 nan 0.000 0.484 246 S N 0.489 116.295 115.700 0.178 0.000 2.589 246 S HA 0.102 4.571 4.470 -0.001 0.000 0.265 246 S C 0.918 175.575 174.600 0.096 0.000 1.342 246 S CA -0.367 57.879 58.200 0.077 0.000 1.005 246 S CB 0.590 63.794 63.200 0.007 0.000 0.909 246 S HN 0.666 nan 8.310 nan 0.000 0.555 247 E N 0.925 121.168 120.200 0.071 0.000 2.038 247 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 247 E C 1.447 178.099 176.600 0.087 0.000 1.000 247 E CA 1.602 58.076 56.400 0.124 0.000 0.803 247 E CB -0.330 29.437 29.700 0.111 0.000 0.750 247 E HN 0.695 nan 8.360 nan 0.000 0.448 248 D N 0.349 120.738 120.400 -0.018 0.000 2.149 248 D HA -0.217 4.423 4.640 -0.001 0.000 0.194 248 D C 1.931 178.194 176.300 -0.063 0.000 1.001 248 D CA 1.215 55.176 54.000 -0.066 0.000 0.849 248 D CB -0.285 40.457 40.800 -0.097 0.000 0.939 248 D HN 0.097 nan 8.370 nan 0.000 0.449 249 R N 0.341 120.778 120.500 -0.106 0.000 2.090 249 R HA 0.025 4.365 4.340 -0.001 0.000 0.228 249 R C 2.074 178.274 176.300 -0.168 0.000 1.110 249 R CA 1.205 57.136 56.100 -0.281 0.000 0.973 249 R CB -0.060 30.006 30.300 -0.389 0.000 0.869 249 R HN 0.117 nan 8.270 nan 0.000 0.440 250 A N 0.855 123.752 122.820 0.129 0.000 1.930 250 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 250 A C 2.149 179.940 177.584 0.344 0.000 1.175 250 A CA 1.136 53.358 52.037 0.308 0.000 0.627 250 A CB -0.485 18.697 19.000 0.303 0.000 0.815 250 A HN 0.356 nan 8.150 nan 0.000 0.443 251 R N -1.494 119.216 120.500 0.351 0.000 2.083 251 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 251 R C 1.965 178.472 176.300 0.347 0.000 1.137 251 R CA 1.993 58.353 56.100 0.434 0.000 0.951 251 R CB -0.457 29.867 30.300 0.040 0.000 0.851 251 R HN 0.547 nan 8.270 nan 0.000 0.434 252 F N 0.035 119.981 119.950 -0.007 0.000 2.102 252 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 252 F C 1.519 177.306 175.800 -0.022 0.000 1.105 252 F CA 1.421 59.356 58.000 -0.107 0.000 1.239 252 F CB -0.293 38.528 39.000 -0.298 0.000 0.991 252 F HN 0.021 nan 8.300 nan 0.000 0.474 253 Y N 0.648 121.053 120.300 0.175 0.000 2.242 253 Y HA 0.029 4.580 4.550 0.000 0.000 0.291 253 Y C 2.704 178.603 175.900 -0.001 0.000 1.137 253 Y CA 0.762 58.884 58.100 0.037 0.000 1.181 253 Y CB -1.509 37.055 38.460 0.173 0.000 0.989 253 Y HN 0.145 nan 8.280 nan 0.000 0.527 254 G N -0.574 108.410 108.800 0.307 0.000 2.408 254 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.217 254 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.217 254 G C 1.949 176.980 174.900 0.219 0.000 1.150 254 G CA 0.909 46.206 45.100 0.328 0.000 0.776 254 G HN 0.452 nan 8.290 nan 0.000 0.542 255 A N 1.079 123.964 122.820 0.108 0.000 1.902 255 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 255 A C 2.158 179.739 177.584 -0.006 0.000 1.181 255 A CA 1.871 53.876 52.037 -0.053 0.000 0.623 255 A CB -0.357 18.418 19.000 -0.376 0.000 0.818 255 A HN 0.459 nan 8.150 nan 0.000 0.443 256 E N -0.501 119.520 120.200 -0.299 0.000 2.150 256 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 256 E C 1.832 178.305 176.600 -0.211 0.000 0.985 256 E CA 1.037 57.081 56.400 -0.593 0.000 0.814 256 E CB -0.250 28.684 29.700 -1.276 0.000 0.752 256 E HN 0.721 nan 8.360 nan 0.000 0.466 257 I N 0.599 121.128 120.570 -0.068 0.000 2.286 257 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 257 I C 2.337 178.512 176.117 0.096 0.000 1.104 257 I CA 0.627 61.942 61.300 0.025 0.000 1.397 257 I CB -0.115 37.926 38.000 0.068 0.000 1.072 257 I HN -0.049 nan 8.210 nan 0.000 0.417 258 V N -0.051 119.935 119.914 0.119 0.000 2.343 258 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 258 V C 2.634 178.780 176.094 0.087 0.000 1.051 258 V CA 2.224 64.579 62.300 0.091 0.000 1.036 258 V CB -0.538 31.213 31.823 -0.121 0.000 0.654 258 V HN 0.482 nan 8.190 nan 0.000 0.451 259 S N -0.110 115.710 115.700 0.200 0.000 2.370 259 S HA -0.213 4.257 4.470 -0.001 0.000 0.226 259 S C 2.111 176.865 174.600 0.257 0.000 1.033 259 S CA 1.792 60.198 58.200 0.343 0.000 1.011 259 S CB -0.317 63.266 63.200 0.638 0.000 0.852 259 S HN 0.622 nan 8.310 nan 0.000 0.457 260 A N 0.925 123.804 122.820 0.099 0.000 1.930 260 A HA 0.150 4.469 4.320 -0.001 0.000 0.217 260 A C 2.190 179.710 177.584 -0.107 0.000 1.175 260 A CA 1.213 53.076 52.037 -0.291 0.000 0.627 260 A CB -0.626 18.275 19.000 -0.165 0.000 0.815 260 A HN 0.574 nan 8.150 nan 0.000 0.443 261 L N -0.756 120.438 121.223 -0.049 0.000 2.240 261 L HA -0.096 4.244 4.340 -0.001 0.000 0.211 261 L C 2.253 178.986 176.870 -0.228 0.000 1.106 261 L CA 1.272 55.998 54.840 -0.191 0.000 0.793 261 L CB -0.353 41.537 42.059 -0.282 0.000 0.927 261 L HN 0.428 nan 8.230 nan 0.000 0.446 262 D N -0.323 120.093 120.400 0.027 0.000 2.097 262 D HA -0.286 4.353 4.640 -0.001 0.000 0.197 262 D C 2.099 178.479 176.300 0.133 0.000 0.984 262 D CA 1.302 55.354 54.000 0.087 0.000 0.826 262 D CB -0.093 40.752 40.800 0.075 0.000 0.973 262 D HN 0.314 nan 8.370 nan 0.000 0.460 263 Y N 0.928 121.257 120.300 0.049 0.000 2.128 263 Y HA -0.169 4.381 4.550 -0.001 0.000 0.284 263 Y C 2.027 177.971 175.900 0.072 0.000 1.154 263 Y CA 1.694 59.850 58.100 0.094 0.000 1.149 263 Y CB -0.473 38.103 38.460 0.194 0.000 0.976 263 Y HN 0.025 nan 8.280 nan 0.000 0.505 264 L N -0.577 120.652 121.223 0.010 0.000 2.079 264 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 264 L C 2.465 179.378 176.870 0.072 0.000 1.081 264 L CA 1.792 56.609 54.840 -0.038 0.000 0.752 264 L CB -0.735 41.395 42.059 0.118 0.000 0.896 264 L HN 0.430 nan 8.230 nan 0.000 0.433 265 H N -1.490 117.562 119.070 -0.030 0.000 2.294 265 H HA -0.055 4.500 4.556 -0.001 0.000 0.306 265 H C 2.446 177.756 175.328 -0.029 0.000 1.065 265 H CA 1.144 57.185 56.048 -0.012 0.000 1.343 265 H CB 0.216 30.011 29.762 0.054 0.000 1.396 265 H HN 0.209 nan 8.280 nan 0.000 0.506 266 S N 0.007 115.782 115.700 0.125 0.000 2.436 266 S HA -0.067 4.403 4.470 -0.001 0.000 0.228 266 S C 1.721 176.305 174.600 -0.027 0.000 1.014 266 S CA 0.851 59.081 58.200 0.050 0.000 0.950 266 S CB 0.165 63.404 63.200 0.064 0.000 0.784 266 S HN 0.398 nan 8.310 nan 0.000 0.504 267 E N -0.090 120.040 120.200 -0.117 0.000 2.290 267 E HA 0.123 4.473 4.350 -0.001 0.000 0.197 267 E C 1.127 177.587 176.600 -0.233 0.000 0.948 267 E CA 0.368 56.656 56.400 -0.188 0.000 0.895 267 E CB 0.296 29.819 29.700 -0.295 0.000 0.865 267 E HN 0.082 nan 8.360 nan 0.000 0.486 268 K N 0.590 120.816 120.400 -0.291 0.000 2.355 268 K HA 0.127 4.447 4.320 -0.001 0.000 0.198 268 K C -0.093 176.443 176.600 -0.106 0.000 1.039 268 K CA -0.053 56.105 56.287 -0.215 0.000 1.075 268 K CB 0.442 32.771 32.500 -0.286 0.000 0.870 268 K HN -0.009 nan 8.250 nan 0.000 0.540 269 N N 1.015 119.670 118.700 -0.076 0.000 2.705 269 N HA -0.162 4.577 4.740 -0.001 0.000 0.255 269 N C -0.940 174.544 175.510 -0.044 0.000 1.008 269 N CA 0.540 53.559 53.050 -0.052 0.000 0.742 269 N CB -1.501 36.956 38.487 -0.050 0.000 0.906 269 N HN -0.073 nan 8.380 nan 0.000 0.541 270 V N 0.158 120.065 119.914 -0.011 0.000 2.680 270 V HA 0.553 4.672 4.120 -0.001 0.000 0.309 270 V C 0.353 176.479 176.094 0.054 0.000 1.052 270 V CA -0.835 61.482 62.300 0.028 0.000 0.908 270 V CB 2.697 34.563 31.823 0.071 0.000 1.001 270 V HN -0.024 nan 8.190 nan 0.000 0.431 271 V N 4.040 123.966 119.914 0.021 0.000 2.448 271 V HA 0.253 4.372 4.120 -0.001 0.000 0.295 271 V C 0.298 176.471 176.094 0.131 0.000 1.025 271 V CA -0.289 62.024 62.300 0.021 0.000 0.859 271 V CB 1.413 33.179 31.823 -0.095 0.000 0.988 271 V HN 0.894 nan 8.190 nan 0.000 0.431 272 Y N 4.757 125.087 120.300 0.050 0.000 2.184 272 Y HA -0.079 4.470 4.550 -0.002 0.000 0.290 272 Y C 1.996 177.868 175.900 -0.046 0.000 1.129 272 Y CA 1.770 59.877 58.100 0.011 0.000 1.144 272 Y CB 0.044 38.491 38.460 -0.022 0.000 0.995 272 Y HN 0.710 nan 8.280 nan 0.000 0.513 273 R N -1.143 119.282 120.500 -0.124 0.000 3.953 273 R HA -0.251 4.088 4.340 -0.001 0.000 0.448 273 R C -0.242 175.848 176.300 -0.350 0.000 1.016 273 R CA 1.315 57.287 56.100 -0.213 0.000 1.398 273 R CB -2.009 28.194 30.300 -0.162 0.000 2.021 273 R HN 0.362 nan 8.270 nan 0.000 0.538 274 D N 0.606 120.612 120.400 -0.656 0.000 2.891 274 D HA 0.249 4.889 4.640 -0.001 0.000 0.332 274 D C -0.602 175.532 176.300 -0.276 0.000 1.369 274 D CA -0.195 53.481 54.000 -0.540 0.000 0.827 274 D CB 0.336 40.724 40.800 -0.685 0.000 1.141 274 D HN 0.112 nan 8.370 nan 0.000 0.464 275 L N 2.095 123.303 121.223 -0.026 0.000 2.361 275 L HA 0.275 4.614 4.340 -0.001 0.000 0.278 275 L C -0.013 176.703 176.870 -0.256 0.000 1.113 275 L CA 0.322 55.208 54.840 0.077 0.000 0.849 275 L CB 0.095 42.238 42.059 0.139 0.000 1.155 275 L HN 0.137 nan 8.230 nan 0.000 0.452 276 K N 2.651 122.837 120.400 -0.355 0.000 2.579 276 K HA 0.309 4.628 4.320 -0.001 0.000 0.284 276 K C 0.190 176.620 176.600 -0.282 0.000 0.990 276 K CA -1.020 54.801 56.287 -0.776 0.000 0.880 276 K CB 1.206 32.958 32.500 -1.247 0.000 1.488 276 K HN 0.275 nan 8.250 nan 0.000 0.425 277 L N 0.679 121.835 121.223 -0.111 0.000 2.079 277 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 277 L C 1.677 178.551 176.870 0.007 0.000 1.081 277 L CA 1.633 56.497 54.840 0.040 0.000 0.752 277 L CB -0.436 41.737 42.059 0.190 0.000 0.896 277 L HN 0.769 nan 8.230 nan 0.000 0.433 278 E N 0.030 120.163 120.200 -0.112 0.000 2.160 278 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 278 E C 1.394 177.968 176.600 -0.043 0.000 0.991 278 E CA 0.882 57.227 56.400 -0.091 0.000 0.810 278 E CB -0.111 29.468 29.700 -0.202 0.000 0.742 278 E HN 0.348 nan 8.360 nan 0.000 0.466 279 N N -0.290 118.359 118.700 -0.085 0.000 2.322 279 N HA 0.120 4.860 4.740 -0.001 0.000 0.194 279 N C -0.823 174.648 175.510 -0.064 0.000 1.126 279 N CA 0.219 53.226 53.050 -0.071 0.000 0.845 279 N CB 0.425 38.873 38.487 -0.065 0.000 0.976 279 N HN 0.080 nan 8.380 nan 0.000 0.475 280 L N 0.745 121.944 121.223 -0.040 0.000 2.342 280 L HA 0.490 4.830 4.340 -0.001 0.000 0.276 280 L C -0.147 176.704 176.870 -0.032 0.000 0.997 280 L CA -0.199 54.613 54.840 -0.047 0.000 0.838 280 L CB 1.486 43.513 42.059 -0.055 0.000 1.224 280 L HN -0.192 nan 8.230 nan 0.000 0.416 281 M N 3.378 122.962 119.600 -0.025 0.000 2.762 281 M HA 0.618 5.098 4.480 -0.001 0.000 0.306 281 M C -0.841 175.433 176.300 -0.044 0.000 1.223 281 M CA -0.783 54.507 55.300 -0.018 0.000 0.896 281 M CB 2.569 35.185 32.600 0.027 0.000 1.684 281 M HN 0.371 nan 8.290 nan 0.000 0.491 282 L N 1.089 122.278 121.223 -0.057 0.000 2.346 282 L HA 0.410 4.750 4.340 -0.001 0.000 0.274 282 L C -0.536 176.321 176.870 -0.021 0.000 1.007 282 L CA -0.916 53.895 54.840 -0.048 0.000 0.818 282 L CB 1.753 43.746 42.059 -0.111 0.000 1.284 282 L HN 0.694 nan 8.230 nan 0.000 0.424 283 D N 1.038 121.458 120.400 0.034 0.000 2.466 283 D HA 0.174 4.814 4.640 -0.001 0.000 0.262 283 D C 0.677 176.970 176.300 -0.013 0.000 1.177 283 D CA -0.688 53.326 54.000 0.024 0.000 1.035 283 D CB 0.739 41.598 40.800 0.098 0.000 1.105 283 D HN 0.427 nan 8.370 nan 0.000 0.551 284 K N -0.427 119.966 120.400 -0.010 0.000 2.127 284 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 284 K C 0.880 177.447 176.600 -0.056 0.000 1.047 284 K CA 1.659 57.931 56.287 -0.025 0.000 0.927 284 K CB -0.267 32.239 32.500 0.010 0.000 0.716 284 K HN 0.389 nan 8.250 nan 0.000 0.450 285 D N -0.453 119.939 120.400 -0.014 0.000 2.323 285 D HA 0.010 4.649 4.640 -0.001 0.000 0.209 285 D C 1.080 177.256 176.300 -0.207 0.000 0.973 285 D CA 1.115 55.075 54.000 -0.067 0.000 0.874 285 D CB 0.577 41.422 40.800 0.074 0.000 0.930 285 D HN 0.492 nan 8.370 nan 0.000 0.521 286 G N 1.291 110.004 108.800 -0.146 0.000 2.130 286 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.216 286 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.216 286 G C 0.029 174.923 174.900 -0.009 0.000 0.999 286 G CA -0.437 44.589 45.100 -0.123 0.000 0.686 286 G HN 0.332 nan 8.290 nan 0.000 0.515 287 H N -0.197 119.013 119.070 0.233 0.000 2.511 287 H HA 0.389 4.944 4.556 -0.001 0.000 0.346 287 H C 1.019 176.462 175.328 0.192 0.000 1.128 287 H CA -0.410 55.821 56.048 0.306 0.000 1.342 287 H CB 1.093 31.064 29.762 0.349 0.000 1.470 287 H HN 0.056 nan 8.280 nan 0.000 0.546 288 I N 2.352 123.057 120.570 0.226 0.000 2.692 288 I HA -0.039 4.131 4.170 -0.001 0.000 0.284 288 I C 0.598 176.823 176.117 0.180 0.000 1.159 288 I CA 0.342 61.686 61.300 0.073 0.000 1.423 288 I CB 0.223 38.182 38.000 -0.068 0.000 1.380 288 I HN 0.286 nan 8.210 nan 0.000 0.580 289 K N 7.334 127.797 120.400 0.105 0.000 2.545 289 K HA 0.487 4.807 4.320 -0.001 0.000 0.252 289 K C -0.766 175.866 176.600 0.052 0.000 0.948 289 K CA -0.635 55.729 56.287 0.129 0.000 0.827 289 K CB 2.216 34.791 32.500 0.126 0.000 1.128 289 K HN 0.413 nan 8.250 nan 0.000 0.429 290 I N 1.902 122.492 120.570 0.033 0.000 2.416 290 I HA 0.078 4.248 4.170 -0.001 0.000 0.288 290 I C 0.928 176.982 176.117 -0.105 0.000 1.051 290 I CA 0.160 61.381 61.300 -0.131 0.000 1.375 290 I CB 1.208 39.016 38.000 -0.320 0.000 1.407 290 I HN 0.418 nan 8.210 nan 0.000 0.516 291 T N 3.894 118.330 114.554 -0.197 0.000 2.932 291 T HA 0.311 4.661 4.350 -0.001 0.000 0.289 291 T C -0.687 173.788 174.700 -0.374 0.000 1.039 291 T CA -0.255 61.763 62.100 -0.137 0.000 1.024 291 T CB 0.949 69.820 68.868 0.004 0.000 1.090 291 T HN 0.733 nan 8.240 nan 0.000 0.496 292 D N 1.401 121.646 120.400 -0.259 0.000 3.975 292 D HA -0.135 4.505 4.640 -0.001 0.000 0.251 292 D C -0.421 175.700 176.300 -0.298 0.000 1.046 292 D CA 0.341 54.218 54.000 -0.205 0.000 1.135 292 D CB -1.290 39.413 40.800 -0.161 0.000 0.911 292 D HN 0.491 nan 8.370 nan 0.000 0.415 293 F N -0.173 119.762 119.950 -0.026 0.000 2.695 293 F HA 0.311 4.836 4.527 -0.002 0.000 0.303 293 F C 2.400 178.143 175.800 -0.095 0.000 1.091 293 F CA 0.265 58.276 58.000 0.019 0.000 1.300 293 F CB 0.540 39.571 39.000 0.050 0.000 1.071 293 F HN 0.358 nan 8.300 nan 0.000 0.578 294 G N 0.623 109.410 108.800 -0.022 0.000 2.499 294 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.221 294 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.221 294 G C 1.469 176.264 174.900 -0.175 0.000 1.109 294 G CA 0.702 45.764 45.100 -0.064 0.000 0.749 294 G HN 0.390 nan 8.290 nan 0.000 0.568 295 L N 0.557 121.599 121.223 -0.301 0.000 2.592 295 L HA 0.204 4.544 4.340 -0.001 0.000 0.227 295 L C 0.800 177.556 176.870 -0.189 0.000 1.127 295 L CA -0.889 53.751 54.840 -0.334 0.000 0.884 295 L CB -0.233 41.569 42.059 -0.428 0.000 1.065 295 L HN 0.068 nan 8.230 nan 0.000 0.457 296 C N 1.135 120.379 119.300 -0.093 0.000 2.665 296 C HA 0.074 4.533 4.460 -0.001 0.000 0.416 296 C C 0.942 175.943 174.990 0.018 0.000 1.305 296 C CA -0.186 58.837 59.018 0.008 0.000 1.903 296 C CB -0.016 27.807 27.740 0.138 0.000 2.704 296 C HN 0.226 nan 8.230 nan 0.000 0.629 297 K N 2.154 122.563 120.400 0.015 0.000 2.182 297 K HA 0.396 4.715 4.320 -0.001 0.000 0.262 297 K C -0.228 176.371 176.600 -0.001 0.000 0.957 297 K CA -0.026 56.262 56.287 0.002 0.000 0.842 297 K CB 0.700 33.185 32.500 -0.025 0.000 1.099 297 K HN 0.737 nan 8.250 nan 0.000 0.438 298 E N 1.467 121.664 120.200 -0.005 0.000 2.239 298 E HA 0.370 4.719 4.350 -0.001 0.000 0.261 298 E C 0.082 176.664 176.600 -0.028 0.000 1.016 298 E CA -0.669 55.724 56.400 -0.012 0.000 0.882 298 E CB 1.046 30.744 29.700 -0.004 0.000 1.190 298 E HN 0.793 nan 8.360 nan 0.000 0.415 299 G N 1.503 110.284 108.800 -0.032 0.000 2.321 299 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.287 299 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.287 299 G C 0.077 174.948 174.900 -0.049 0.000 1.018 299 G CA -0.071 45.007 45.100 -0.037 0.000 0.855 299 G HN 0.320 nan 8.290 nan 0.000 0.507 300 I N 0.776 121.310 120.570 -0.061 0.000 2.294 300 I HA 0.234 4.404 4.170 -0.001 0.000 0.295 300 I C 0.902 176.972 176.117 -0.078 0.000 1.098 300 I CA -0.028 61.223 61.300 -0.082 0.000 1.277 300 I CB 0.493 38.426 38.000 -0.112 0.000 1.434 300 I HN 0.069 nan 8.210 nan 0.000 0.498 301 K N 4.567 124.931 120.400 -0.060 0.000 2.109 301 K HA 0.199 4.519 4.320 -0.001 0.000 0.243 301 K C 0.672 177.246 176.600 -0.043 0.000 1.006 301 K CA -0.730 55.531 56.287 -0.044 0.000 0.917 301 K CB 1.230 33.711 32.500 -0.031 0.000 1.081 301 K HN 0.470 nan 8.250 nan 0.000 0.468 302 D N 0.637 121.024 120.400 -0.022 0.000 3.423 302 D HA -0.263 4.376 4.640 -0.001 0.000 0.510 302 D C 1.116 177.404 176.300 -0.019 0.000 0.603 302 D CA 2.139 56.135 54.000 -0.008 0.000 1.141 302 D CB -0.366 40.437 40.800 0.004 0.000 0.337 302 D HN 0.850 nan 8.370 nan 0.000 0.209 303 G N 0.137 108.931 108.800 -0.010 0.000 3.210 303 G HA2 0.335 4.295 3.960 -0.001 0.000 0.220 303 G HA3 0.335 4.295 3.960 -0.001 0.000 0.220 303 G C 0.358 175.237 174.900 -0.035 0.000 1.200 303 G CA 0.617 45.710 45.100 -0.012 0.000 0.834 303 G HN 0.619 nan 8.290 nan 0.000 0.524 304 A N 0.624 123.415 122.820 -0.050 0.000 2.555 304 A HA 0.518 4.838 4.320 -0.001 0.000 0.233 304 A C 0.920 178.443 177.584 -0.101 0.000 1.060 304 A CA 0.877 52.872 52.037 -0.069 0.000 0.759 304 A CB 0.109 19.066 19.000 -0.071 0.000 0.995 304 A HN 0.730 nan 8.150 nan 0.000 0.506 305 T N -0.360 114.118 114.554 -0.127 0.000 2.916 305 T HA 0.763 5.113 4.350 -0.001 0.000 0.292 305 T C -0.330 174.203 174.700 -0.279 0.000 1.055 305 T CA -0.755 61.225 62.100 -0.199 0.000 1.009 305 T CB 1.164 69.943 68.868 -0.148 0.000 1.118 305 T HN 0.561 nan 8.240 nan 0.000 0.497 306 M N 0.990 120.280 119.600 -0.518 0.000 2.761 306 M HA 0.627 5.106 4.480 -0.001 0.000 0.305 306 M C -0.289 175.650 176.300 -0.602 0.000 1.235 306 M CA -0.821 54.140 55.300 -0.565 0.000 0.850 306 M CB 2.525 34.698 32.600 -0.711 0.000 1.744 306 M HN 0.611 nan 8.290 nan 0.000 0.480 310 C N 2.837 121.868 119.300 -0.447 0.000 3.285 310 C HA 1.069 5.529 4.460 -0.001 0.000 0.325 310 C C 0.051 174.772 174.990 -0.448 0.000 1.304 310 C CA 0.096 58.867 59.018 -0.412 0.000 1.319 310 C CB 1.246 28.865 27.740 -0.201 0.000 1.640 310 C HN 1.934 nan 8.230 nan 0.000 0.477 311 G N 1.125 109.701 108.800 -0.374 0.000 2.292 311 G HA2 0.463 4.423 3.960 -0.001 0.000 0.194 311 G HA3 0.463 4.423 3.960 -0.001 0.000 0.194 311 G C -0.915 173.850 174.900 -0.225 0.000 1.329 311 G CA 0.167 45.087 45.100 -0.300 0.000 1.100 311 G HN 1.330 nan 8.290 nan 0.000 0.470 312 T N 2.604 117.079 114.554 -0.132 0.000 2.824 312 T HA 0.587 4.936 4.350 -0.001 0.000 0.282 312 T C -1.700 173.037 174.700 0.062 0.000 0.993 312 T CA -0.746 61.340 62.100 -0.024 0.000 0.967 312 T CB 2.571 71.450 68.868 0.018 0.000 0.960 312 T HN 0.211 nan 8.240 nan 0.000 0.441 313 P HA -0.152 nan 4.420 nan 0.000 0.217 313 P C 1.107 178.514 177.300 0.177 0.000 1.158 313 P CA 1.191 64.333 63.100 0.070 0.000 0.887 313 P CB 0.236 31.767 31.700 -0.283 0.000 0.792 314 E N -2.637 117.660 120.200 0.161 0.000 2.401 314 E HA -0.145 4.205 4.350 -0.001 0.000 0.199 314 E C 0.952 177.539 176.600 -0.022 0.000 1.023 314 E CA 0.993 57.443 56.400 0.083 0.000 0.859 314 E CB -0.631 29.075 29.700 0.010 0.000 0.780 314 E HN 0.502 nan 8.360 nan 0.000 0.523 315 Y N -0.944 119.449 120.300 0.155 0.000 2.500 315 Y HA 0.269 4.819 4.550 -0.000 0.000 0.246 315 Y C 0.271 176.330 175.900 0.266 0.000 1.146 315 Y CA -0.450 57.773 58.100 0.206 0.000 1.230 315 Y CB 0.534 39.051 38.460 0.095 0.000 1.214 315 Y HN -0.128 nan 8.280 nan 0.000 0.526 316 L N 0.978 122.327 121.223 0.209 0.000 2.456 316 L HA 0.307 4.647 4.340 -0.001 0.000 0.272 316 L C 0.704 177.404 176.870 -0.284 0.000 1.189 316 L CA -0.572 54.229 54.840 -0.064 0.000 0.846 316 L CB 0.466 42.388 42.059 -0.227 0.000 1.111 316 L HN 0.098 nan 8.230 nan 0.000 0.475 317 A N 4.599 127.047 122.820 -0.620 0.000 2.351 317 A HA 0.386 4.706 4.320 -0.001 0.000 0.257 317 A C -1.650 175.360 177.584 -0.956 0.000 1.087 317 A CA -1.284 49.961 52.037 -1.321 0.000 0.798 317 A CB 0.245 18.748 19.000 -0.828 0.000 1.033 317 A HN 0.600 nan 8.150 nan 0.000 0.488 318 P HA -0.217 nan 4.420 nan 0.000 0.216 318 P C 1.253 178.304 177.300 -0.415 0.000 1.150 318 P CA 1.722 64.441 63.100 -0.634 0.000 0.843 318 P CB 0.151 31.517 31.700 -0.557 0.000 0.787 319 E N -0.431 119.546 120.200 -0.372 0.000 2.274 319 E HA -0.075 4.274 4.350 -0.001 0.000 0.194 319 E C 1.771 178.245 176.600 -0.210 0.000 0.996 319 E CA 1.085 57.359 56.400 -0.210 0.000 0.840 319 E CB -1.254 28.386 29.700 -0.100 0.000 0.772 319 E HN 0.126 nan 8.360 nan 0.000 0.491 320 V N 1.603 121.297 119.914 -0.366 0.000 2.488 320 V HA -0.139 3.981 4.120 -0.001 0.000 0.246 320 V C 2.557 178.544 176.094 -0.177 0.000 1.046 320 V CA 0.964 63.042 62.300 -0.369 0.000 1.053 320 V CB -0.437 31.041 31.823 -0.575 0.000 0.679 320 V HN 0.187 nan 8.190 nan 0.000 0.458 321 L N -0.399 120.661 121.223 -0.271 0.000 2.141 321 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 321 L C 2.567 179.296 176.870 -0.235 0.000 1.094 321 L CA 1.119 55.780 54.840 -0.299 0.000 0.763 321 L CB -0.501 41.324 42.059 -0.390 0.000 0.908 321 L HN 0.317 nan 8.230 nan 0.000 0.437 322 E N -0.219 119.869 120.200 -0.187 0.000 2.409 322 E HA -0.232 4.117 4.350 -0.001 0.000 0.198 322 E C 0.497 177.033 176.600 -0.107 0.000 1.024 322 E CA 0.647 56.967 56.400 -0.134 0.000 0.861 322 E CB -0.224 29.412 29.700 -0.107 0.000 0.788 322 E HN 0.342 nan 8.360 nan 0.000 0.521 323 D N 0.370 120.711 120.400 -0.099 0.000 3.059 323 D HA -0.185 4.455 4.640 -0.001 0.000 0.220 323 D C -0.538 175.757 176.300 -0.007 0.000 1.169 323 D CA 0.618 54.584 54.000 -0.056 0.000 0.902 323 D CB -1.763 38.969 40.800 -0.113 0.000 1.116 323 D HN 0.264 nan 8.370 nan 0.000 0.417 324 N N 0.749 119.450 118.700 0.002 0.000 2.381 324 N HA 0.051 4.791 4.740 -0.001 0.000 0.241 324 N C -0.104 175.459 175.510 0.089 0.000 1.279 324 N CA -0.071 52.996 53.050 0.028 0.000 0.896 324 N CB 0.408 38.905 38.487 0.017 0.000 1.118 324 N HN 0.146 nan 8.380 nan 0.000 0.438 325 D N 0.425 120.845 120.400 0.032 0.000 2.443 325 D HA -0.018 4.621 4.640 -0.001 0.000 0.234 325 D C -0.632 175.706 176.300 0.064 0.000 1.172 325 D CA 1.162 55.151 54.000 -0.018 0.000 0.878 325 D CB 0.392 41.159 40.800 -0.054 0.000 1.204 325 D HN 0.389 nan 8.370 nan 0.000 0.453 326 Y N -2.284 117.989 120.300 -0.044 0.000 2.597 326 Y HA 0.622 5.171 4.550 -0.001 0.000 0.340 326 Y C -0.118 175.752 175.900 -0.050 0.000 1.097 326 Y CA -1.195 56.875 58.100 -0.050 0.000 1.037 326 Y CB 0.992 39.412 38.460 -0.066 0.000 1.305 326 Y HN 0.314 nan 8.280 nan 0.000 0.463 327 G N 0.928 109.804 108.800 0.126 0.000 2.938 327 G HA2 0.380 4.339 3.960 -0.001 0.000 0.258 327 G HA3 0.380 4.339 3.960 -0.001 0.000 0.258 327 G C 0.066 174.996 174.900 0.051 0.000 1.356 327 G CA -0.988 44.129 45.100 0.028 0.000 1.052 327 G HN 0.930 nan 8.290 nan 0.000 0.550 328 R N -1.047 119.417 120.500 -0.059 0.000 2.285 328 R HA 0.104 4.444 4.340 -0.001 0.000 0.213 328 R C 1.965 178.188 176.300 -0.128 0.000 1.068 328 R CA 1.279 57.258 56.100 -0.202 0.000 1.004 328 R CB -0.415 29.600 30.300 -0.475 0.000 0.873 328 R HN 0.327 nan 8.270 nan 0.000 0.467 329 A N 2.031 124.881 122.820 0.049 0.000 2.178 329 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 329 A C 2.336 179.980 177.584 0.100 0.000 1.157 329 A CA 1.294 53.436 52.037 0.176 0.000 0.689 329 A CB -0.498 18.679 19.000 0.296 0.000 0.787 329 A HN 0.349 nan 8.150 nan 0.000 0.465 330 V N -1.992 117.943 119.914 0.034 0.000 2.407 330 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 330 V C 1.666 177.789 176.094 0.048 0.000 1.055 330 V CA 2.324 64.643 62.300 0.032 0.000 1.049 330 V CB -0.890 30.881 31.823 -0.086 0.000 0.662 330 V HN 0.396 nan 8.190 nan 0.000 0.455 331 D N -0.080 120.241 120.400 -0.132 0.000 2.265 331 D HA -0.155 4.484 4.640 -0.001 0.000 0.208 331 D C 1.745 177.963 176.300 -0.137 0.000 0.977 331 D CA 1.837 55.703 54.000 -0.223 0.000 0.871 331 D CB -0.325 40.201 40.800 -0.456 0.000 0.925 331 D HN 0.795 nan 8.370 nan 0.000 0.485 332 W N -0.143 121.299 121.300 0.236 0.000 2.576 332 W HA 0.038 4.698 4.660 -0.000 0.000 0.275 332 W C 2.353 178.993 176.519 0.201 0.000 1.241 332 W CA -0.715 56.741 57.345 0.185 0.000 1.328 332 W CB -0.446 29.116 29.460 0.169 0.000 1.092 332 W HN -0.004 nan 8.180 nan 0.000 0.586 333 W N 1.940 123.399 121.300 0.264 0.000 2.335 333 W HA -0.169 4.490 4.660 -0.001 0.000 0.311 333 W C 1.855 178.480 176.519 0.176 0.000 1.213 333 W CA 2.354 59.809 57.345 0.183 0.000 1.274 333 W CB -0.987 28.538 29.460 0.108 0.000 1.148 333 W HN -0.028 nan 8.180 nan 0.000 0.498 334 G N 1.723 110.713 108.800 0.316 0.000 2.446 334 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.217 334 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.217 334 G C 1.483 176.483 174.900 0.168 0.000 1.168 334 G CA 1.306 46.551 45.100 0.242 0.000 0.771 334 G HN 0.335 nan 8.290 nan 0.000 0.551 335 L N 1.442 122.790 121.223 0.207 0.000 2.046 335 L HA 0.121 4.460 4.340 -0.001 0.000 0.208 335 L C 2.837 179.783 176.870 0.126 0.000 1.077 335 L CA 2.314 57.283 54.840 0.215 0.000 0.747 335 L CB -0.861 41.418 42.059 0.366 0.000 0.896 335 L HN 0.181 nan 8.230 nan 0.000 0.432 336 G N -0.873 107.960 108.800 0.057 0.000 2.476 336 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 336 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 336 G C 1.482 176.324 174.900 -0.098 0.000 1.164 336 G CA 1.309 46.366 45.100 -0.072 0.000 0.768 336 G HN 0.342 nan 8.290 nan 0.000 0.560 337 V N 1.202 121.014 119.914 -0.170 0.000 2.270 337 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 337 V C 3.213 179.355 176.094 0.080 0.000 1.043 337 V CA 1.854 64.076 62.300 -0.131 0.000 1.014 337 V CB -0.658 31.076 31.823 -0.147 0.000 0.645 337 V HN 0.429 nan 8.190 nan 0.000 0.447 338 V N -2.011 118.013 119.914 0.184 0.000 2.407 338 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 338 V C 2.193 178.371 176.094 0.140 0.000 1.055 338 V CA 2.345 64.765 62.300 0.201 0.000 1.049 338 V CB -0.810 31.122 31.823 0.182 0.000 0.662 338 V HN 0.459 nan 8.190 nan 0.000 0.455 339 M N -1.317 118.353 119.600 0.117 0.000 2.254 339 M HA -0.022 4.458 4.480 -0.001 0.000 0.265 339 M C 2.230 178.551 176.300 0.035 0.000 1.066 339 M CA 2.082 57.431 55.300 0.081 0.000 1.123 339 M CB -0.432 32.188 32.600 0.034 0.000 1.388 339 M HN 0.534 nan 8.290 nan 0.000 0.425 340 Y N 1.521 121.779 120.300 -0.070 0.000 2.181 340 Y HA -0.245 4.304 4.550 -0.001 0.000 0.288 340 Y C 2.070 177.920 175.900 -0.082 0.000 1.146 340 Y CA 1.899 59.946 58.100 -0.088 0.000 1.164 340 Y CB -0.099 38.267 38.460 -0.157 0.000 0.982 340 Y HN 0.246 nan 8.280 nan 0.000 0.515 341 E N -0.602 119.674 120.200 0.126 0.000 2.107 341 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 341 E C 2.192 178.739 176.600 -0.089 0.000 0.982 341 E CA 1.369 57.792 56.400 0.037 0.000 0.809 341 E CB -0.190 29.545 29.700 0.059 0.000 0.756 341 E HN 0.549 nan 8.360 nan 0.000 0.459 342 M N -0.244 119.317 119.600 -0.065 0.000 2.159 342 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 342 M C 2.155 178.394 176.300 -0.101 0.000 1.063 342 M CA 1.458 56.680 55.300 -0.130 0.000 1.110 342 M CB -0.008 32.675 32.600 0.137 0.000 1.374 342 M HN 0.130 nan 8.290 nan 0.000 0.411 343 M N -1.952 117.593 119.600 -0.093 0.000 2.516 343 M HA -0.026 4.454 4.480 -0.001 0.000 0.259 343 M C 1.450 177.646 176.300 -0.174 0.000 1.146 343 M CA 0.480 55.721 55.300 -0.099 0.000 1.122 343 M CB 0.391 32.922 32.600 -0.115 0.000 1.341 343 M HN 0.347 nan 8.290 nan 0.000 0.478 344 C N -0.622 118.519 119.300 -0.266 0.000 3.019 344 C HA 0.416 4.875 4.460 -0.001 0.000 0.295 344 C C 1.765 176.656 174.990 -0.165 0.000 1.256 344 C CA 0.131 58.977 59.018 -0.288 0.000 1.706 344 C CB -0.224 27.147 27.740 -0.615 0.000 2.153 344 C HN 0.781 nan 8.230 nan 0.000 0.618 345 G N 2.001 110.713 108.800 -0.146 0.000 2.184 345 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.264 345 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.264 345 G C 0.089 174.940 174.900 -0.083 0.000 0.975 345 G CA 0.738 45.764 45.100 -0.123 0.000 0.642 345 G HN 0.791 nan 8.290 nan 0.000 0.536 346 R N -1.210 119.268 120.500 -0.036 0.000 2.817 346 R HA 0.798 5.138 4.340 -0.001 0.000 0.268 346 R C -0.311 176.021 176.300 0.055 0.000 1.027 346 R CA -1.256 54.833 56.100 -0.019 0.000 0.928 346 R CB 0.916 31.207 30.300 -0.015 0.000 1.228 346 R HN 0.126 nan 8.270 nan 0.000 0.469 347 L N 1.664 122.854 121.223 -0.056 0.000 2.452 347 L HA 0.248 4.587 4.340 -0.001 0.000 0.267 347 L C -1.271 175.406 176.870 -0.320 0.000 1.188 347 L CA -1.729 53.025 54.840 -0.143 0.000 0.821 347 L CB 0.976 42.934 42.059 -0.168 0.000 1.102 347 L HN 0.649 nan 8.230 nan 0.000 0.470 348 P HA -0.012 nan 4.420 nan 0.000 0.231 348 P C -0.438 176.106 177.300 -1.259 0.000 1.168 348 P CA 0.929 63.130 63.100 -1.498 0.000 0.779 348 P CB 0.281 30.665 31.700 -2.195 0.000 0.844 349 F N -0.651 119.182 119.950 -0.194 0.000 2.573 349 F HA 0.488 5.014 4.527 -0.001 0.000 0.316 349 F C -0.675 175.179 175.800 0.090 0.000 1.148 349 F CA -1.230 56.747 58.000 -0.039 0.000 0.940 349 F CB 1.483 40.481 39.000 -0.002 0.000 1.214 349 F HN -0.267 nan 8.300 nan 0.000 0.448 350 Y N 3.480 123.849 120.300 0.115 0.000 2.399 350 Y HA 0.465 5.014 4.550 -0.001 0.000 0.327 350 Y C -1.457 174.470 175.900 0.045 0.000 1.111 350 Y CA -0.896 57.236 58.100 0.054 0.000 1.047 350 Y CB 1.465 39.931 38.460 0.011 0.000 1.259 350 Y HN 0.705 nan 8.280 nan 0.000 0.434 351 N N 3.626 121.882 118.700 -0.741 0.000 2.416 351 N HA 0.220 4.960 4.740 -0.001 0.000 0.276 351 N C -0.180 174.823 175.510 -0.845 0.000 1.261 351 N CA -0.366 52.309 53.050 -0.626 0.000 0.790 351 N CB 2.455 40.779 38.487 -0.271 0.000 1.554 351 N HN 0.920 nan 8.380 nan 0.000 0.481 352 Q N -0.289 119.219 119.800 -0.486 0.000 2.187 352 Q HA -0.015 4.325 4.340 -0.001 0.000 0.199 352 Q C -0.241 175.633 176.000 -0.210 0.000 0.957 352 Q CA 0.793 56.420 55.803 -0.293 0.000 0.857 352 Q CB 0.180 28.852 28.738 -0.111 0.000 0.929 352 Q HN 0.480 nan 8.270 nan 0.000 0.453 353 D N 0.119 120.393 120.400 -0.210 0.000 2.344 353 D HA -0.030 4.609 4.640 -0.001 0.000 0.253 353 D C 0.420 176.592 176.300 -0.213 0.000 1.255 353 D CA 0.097 53.978 54.000 -0.199 0.000 0.894 353 D CB 0.503 41.209 40.800 -0.157 0.000 1.067 353 D HN 0.310 nan 8.370 nan 0.000 0.492 354 H N 2.547 121.380 119.070 -0.395 0.000 2.330 354 H HA -0.226 4.329 4.556 -0.001 0.000 0.290 354 H C 1.102 175.828 175.328 -1.003 0.000 1.111 354 H CA 1.451 57.041 56.048 -0.763 0.000 1.226 354 H CB 0.497 29.870 29.762 -0.648 0.000 1.355 354 H HN 0.465 nan 8.280 nan 0.000 0.485 355 E N 0.445 120.416 120.200 -0.382 0.000 2.150 355 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 355 E C 2.088 178.612 176.600 -0.128 0.000 0.985 355 E CA 0.671 56.952 56.400 -0.198 0.000 0.814 355 E CB 0.117 29.781 29.700 -0.061 0.000 0.752 355 E HN 0.330 nan 8.360 nan 0.000 0.466 356 K N 0.025 120.333 120.400 -0.154 0.000 2.076 356 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 356 K C 2.155 178.693 176.600 -0.104 0.000 1.051 356 K CA 0.557 56.781 56.287 -0.106 0.000 0.949 356 K CB -0.301 32.134 32.500 -0.108 0.000 0.726 356 K HN 0.126 nan 8.250 nan 0.000 0.443 357 L N 0.992 122.111 121.223 -0.173 0.000 2.012 357 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 357 L C 2.059 178.951 176.870 0.037 0.000 1.073 357 L CA 1.699 56.469 54.840 -0.117 0.000 0.748 357 L CB -0.677 41.259 42.059 -0.206 0.000 0.891 357 L HN 0.092 nan 8.230 nan 0.000 0.431 358 F N -0.188 119.729 119.950 -0.054 0.000 2.126 358 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 358 F C 2.502 178.230 175.800 -0.121 0.000 1.096 358 F CA 1.076 59.029 58.000 -0.079 0.000 1.255 358 F CB -0.370 38.602 39.000 -0.046 0.000 0.997 358 F HN 0.217 nan 8.300 nan 0.000 0.479 359 E N 0.827 121.067 120.200 0.068 0.000 2.085 359 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 359 E C 2.239 178.782 176.600 -0.095 0.000 0.994 359 E CA 1.098 57.486 56.400 -0.020 0.000 0.801 359 E CB -0.212 29.475 29.700 -0.023 0.000 0.743 359 E HN 0.416 nan 8.360 nan 0.000 0.453 360 L N 0.562 121.720 121.223 -0.107 0.000 1.989 360 L HA -0.233 4.107 4.340 -0.001 0.000 0.211 360 L C 2.462 178.968 176.870 -0.607 0.000 1.071 360 L CA 1.121 55.838 54.840 -0.206 0.000 0.749 360 L CB -0.440 41.597 42.059 -0.036 0.000 0.890 360 L HN 0.202 nan 8.230 nan 0.000 0.431 361 I N -0.414 119.834 120.570 -0.536 0.000 2.264 361 I HA -0.328 3.842 4.170 -0.001 0.000 0.248 361 I C 2.359 178.199 176.117 -0.462 0.000 1.111 361 I CA 1.436 62.347 61.300 -0.649 0.000 1.382 361 I CB -0.222 37.668 38.000 -0.183 0.000 1.060 361 I HN 0.263 nan 8.210 nan 0.000 0.418 362 L N -0.736 120.314 121.223 -0.290 0.000 2.162 362 L HA -0.078 4.262 4.340 -0.001 0.000 0.205 362 L C 2.339 179.108 176.870 -0.169 0.000 1.086 362 L CA 0.781 55.495 54.840 -0.211 0.000 0.778 362 L CB -0.159 41.813 42.059 -0.146 0.000 0.928 362 L HN 0.259 nan 8.230 nan 0.000 0.446 363 M N -1.686 117.813 119.600 -0.169 0.000 2.730 363 M HA 0.139 4.619 4.480 -0.001 0.000 0.258 363 M C 0.702 176.959 176.300 -0.072 0.000 1.279 363 M CA 0.461 55.703 55.300 -0.097 0.000 1.183 363 M CB -0.130 32.431 32.600 -0.065 0.000 1.291 363 M HN 0.035 nan 8.290 nan 0.000 0.518 364 E N 2.960 123.093 120.200 -0.111 0.000 2.259 364 E HA 0.126 4.476 4.350 -0.001 0.000 0.281 364 E C -0.457 176.216 176.600 0.123 0.000 1.037 364 E CA -0.116 56.298 56.400 0.023 0.000 0.854 364 E CB 0.987 30.750 29.700 0.104 0.000 1.051 364 E HN 0.282 nan 8.360 nan 0.000 0.409 365 E N 3.196 123.468 120.200 0.120 0.000 2.354 365 E HA 0.153 4.503 4.350 -0.001 0.000 0.269 365 E C -0.260 176.414 176.600 0.124 0.000 1.036 365 E CA -0.638 55.847 56.400 0.141 0.000 0.876 365 E CB 0.438 30.192 29.700 0.089 0.000 1.009 365 E HN 0.271 nan 8.360 nan 0.000 0.416 366 I N 1.066 121.670 120.570 0.056 0.000 2.993 366 I HA 0.146 4.316 4.170 -0.001 0.000 0.286 366 I C 0.472 176.356 176.117 -0.388 0.000 1.215 366 I CA -0.067 61.079 61.300 -0.257 0.000 1.393 366 I CB 0.123 37.830 38.000 -0.489 0.000 1.371 366 I HN 0.511 nan 8.210 nan 0.000 0.602 367 R N 3.058 123.241 120.500 -0.528 0.000 2.771 367 R HA 0.731 5.070 4.340 -0.001 0.000 0.274 367 R C -1.672 174.315 176.300 -0.521 0.000 0.987 367 R CA -0.775 55.073 56.100 -0.419 0.000 0.908 367 R CB 1.435 31.652 30.300 -0.139 0.000 1.213 367 R HN 0.443 nan 8.270 nan 0.000 0.468 368 F N 0.228 120.206 119.950 0.047 0.000 2.561 368 F HA 0.466 4.992 4.527 -0.001 0.000 0.321 368 F C -1.931 173.848 175.800 -0.036 0.000 1.065 368 F CA -2.708 55.286 58.000 -0.009 0.000 0.934 368 F CB 0.967 39.940 39.000 -0.044 0.000 1.215 368 F HN 0.241 nan 8.300 nan 0.000 0.471 369 P HA 0.094 nan 4.420 nan 0.000 0.265 369 P C 0.511 177.844 177.300 0.055 0.000 1.187 369 P CA -0.172 62.953 63.100 0.041 0.000 0.766 369 P CB 0.620 32.309 31.700 -0.018 0.000 0.820 370 R N 1.126 121.649 120.500 0.037 0.000 2.328 370 R HA -0.035 4.304 4.340 -0.001 0.000 0.207 370 R C 1.489 177.795 176.300 0.010 0.000 1.056 370 R CA 1.125 57.244 56.100 0.032 0.000 1.016 370 R CB -1.445 28.870 30.300 0.025 0.000 0.872 370 R HN 0.615 nan 8.270 nan 0.000 0.471 371 T N -2.696 111.857 114.554 -0.002 0.000 3.081 371 T HA 0.130 4.480 4.350 -0.001 0.000 0.250 371 T C 0.859 175.542 174.700 -0.029 0.000 1.100 371 T CA -0.369 61.722 62.100 -0.015 0.000 1.038 371 T CB 0.007 68.864 68.868 -0.018 0.000 0.962 371 T HN -0.058 nan 8.240 nan 0.000 0.516 372 L N 2.908 124.107 121.223 -0.040 0.000 2.410 372 L HA 0.588 4.928 4.340 -0.001 0.000 0.273 372 L C 0.841 177.660 176.870 -0.085 0.000 1.152 372 L CA -0.075 54.717 54.840 -0.079 0.000 0.855 372 L CB 0.272 42.254 42.059 -0.128 0.000 1.129 372 L HN 0.294 nan 8.230 nan 0.000 0.463 373 G N 4.694 113.453 108.800 -0.067 0.000 2.569 373 G HA2 0.306 4.265 3.960 -0.001 0.000 0.249 373 G HA3 0.306 4.265 3.960 -0.001 0.000 0.249 373 G C -1.896 172.959 174.900 -0.074 0.000 1.216 373 G CA -0.593 44.478 45.100 -0.049 0.000 0.845 373 G HN 0.674 nan 8.290 nan 0.000 0.568 374 P HA -0.108 nan 4.420 nan 0.000 0.217 374 P C 1.482 178.763 177.300 -0.032 0.000 1.150 374 P CA 1.283 64.347 63.100 -0.060 0.000 0.832 374 P CB 0.201 31.882 31.700 -0.031 0.000 0.787 375 E N 0.657 120.877 120.200 0.033 0.000 2.106 375 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 375 E C 2.066 178.774 176.600 0.180 0.000 0.984 375 E CA 1.389 57.877 56.400 0.147 0.000 0.806 375 E CB -1.277 28.519 29.700 0.159 0.000 0.750 375 E HN 0.169 nan 8.360 nan 0.000 0.458 376 A N 2.121 125.012 122.820 0.119 0.000 1.902 376 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 376 A C 2.234 179.580 177.584 -0.396 0.000 1.181 376 A CA 1.795 53.726 52.037 -0.176 0.000 0.623 376 A CB -0.510 18.447 19.000 -0.072 0.000 0.818 376 A HN 0.186 nan 8.150 nan 0.000 0.443 377 K N -0.502 119.651 120.400 -0.412 0.000 2.148 377 K HA -0.105 4.215 4.320 -0.001 0.000 0.204 377 K C 2.382 178.693 176.600 -0.483 0.000 1.050 377 K CA 1.350 57.177 56.287 -0.768 0.000 0.942 377 K CB -0.116 31.993 32.500 -0.650 0.000 0.724 377 K HN 0.499 nan 8.250 nan 0.000 0.446 378 S N 0.659 116.244 115.700 -0.191 0.000 2.362 378 S HA -0.107 4.363 4.470 -0.001 0.000 0.221 378 S C 1.950 176.513 174.600 -0.062 0.000 1.032 378 S CA 0.734 58.932 58.200 -0.004 0.000 0.973 378 S CB -0.248 63.044 63.200 0.153 0.000 0.849 378 S HN 0.316 nan 8.310 nan 0.000 0.465 379 L N 1.914 122.953 121.223 -0.307 0.000 1.971 379 L HA -0.063 4.276 4.340 -0.001 0.000 0.215 379 L C 2.259 178.936 176.870 -0.322 0.000 1.072 379 L CA 2.015 56.460 54.840 -0.659 0.000 0.758 379 L CB -0.706 40.819 42.059 -0.889 0.000 0.889 379 L HN 0.431 nan 8.230 nan 0.000 0.433 380 L N -1.179 119.889 121.223 -0.258 0.000 2.131 380 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 380 L C 2.485 179.433 176.870 0.131 0.000 1.092 380 L CA 1.268 56.092 54.840 -0.027 0.000 0.759 380 L CB -0.676 41.473 42.059 0.149 0.000 0.903 380 L HN 0.266 nan 8.230 nan 0.000 0.435 381 S N -0.041 115.754 115.700 0.159 0.000 2.383 381 S HA -0.105 4.364 4.470 -0.001 0.000 0.227 381 S C 2.001 176.685 174.600 0.141 0.000 1.026 381 S CA 1.249 59.589 58.200 0.235 0.000 0.981 381 S CB -0.401 62.929 63.200 0.217 0.000 0.818 381 S HN 0.617 nan 8.310 nan 0.000 0.472 382 G N 1.170 110.015 108.800 0.075 0.000 2.408 382 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.215 382 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.215 382 G C 1.279 176.236 174.900 0.095 0.000 1.156 382 G CA 0.235 45.384 45.100 0.082 0.000 0.793 382 G HN 0.430 nan 8.290 nan 0.000 0.535 383 L N -0.195 121.059 121.223 0.051 0.000 2.217 383 L HA 0.191 4.531 4.340 -0.001 0.000 0.211 383 L C 1.854 178.800 176.870 0.127 0.000 1.107 383 L CA 0.447 55.345 54.840 0.097 0.000 0.783 383 L CB -0.047 42.035 42.059 0.038 0.000 0.919 383 L HN 0.131 nan 8.230 nan 0.000 0.442 384 L N -0.404 120.860 121.223 0.069 0.000 2.928 384 L HA 0.151 4.490 4.340 -0.001 0.000 0.246 384 L C 0.212 177.299 176.870 0.361 0.000 1.239 384 L CA -0.304 54.539 54.840 0.004 0.000 1.035 384 L CB -0.034 41.871 42.059 -0.257 0.000 1.360 384 L HN 0.002 nan 8.230 nan 0.000 0.529 385 K N 1.429 122.031 120.400 0.337 0.000 2.412 385 K HA 0.059 4.378 4.320 -0.001 0.000 0.281 385 K C 0.895 177.719 176.600 0.374 0.000 1.027 385 K CA 0.024 56.491 56.287 0.299 0.000 0.989 385 K CB 1.166 33.792 32.500 0.210 0.000 0.935 385 K HN 0.138 nan 8.250 nan 0.000 0.475 386 K N 0.745 121.304 120.400 0.264 0.000 2.097 386 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 386 K C 0.470 177.086 176.600 0.027 0.000 1.050 386 K CA 0.682 57.028 56.287 0.098 0.000 0.938 386 K CB 0.039 32.555 32.500 0.026 0.000 0.718 386 K HN 0.493 nan 8.250 nan 0.000 0.442 387 D N 2.101 122.541 120.400 0.067 0.000 2.338 387 D HA 0.031 4.671 4.640 -0.001 0.000 0.255 387 D C -1.638 174.715 176.300 0.088 0.000 1.237 387 D CA -2.252 51.780 54.000 0.053 0.000 0.883 387 D CB 1.363 42.196 40.800 0.055 0.000 1.087 387 D HN -0.097 nan 8.370 nan 0.000 0.485 388 P HA -0.149 nan 4.420 nan 0.000 0.218 388 P C 0.808 178.182 177.300 0.124 0.000 1.148 388 P CA 1.115 64.285 63.100 0.117 0.000 0.822 388 P CB 0.325 32.080 31.700 0.090 0.000 0.784 389 K N -0.523 119.931 120.400 0.090 0.000 2.442 389 K HA -0.080 4.240 4.320 -0.001 0.000 0.198 389 K C 2.088 178.741 176.600 0.089 0.000 1.042 389 K CA 0.910 57.247 56.287 0.084 0.000 0.958 389 K CB -0.157 32.379 32.500 0.060 0.000 0.766 389 K HN 0.283 nan 8.250 nan 0.000 0.474 390 Q N -0.112 119.747 119.800 0.099 0.000 2.352 390 Q HA 0.072 4.412 4.340 -0.001 0.000 0.212 390 Q C 0.142 176.217 176.000 0.124 0.000 0.888 390 Q CA -0.233 55.630 55.803 0.101 0.000 0.934 390 Q CB 0.620 29.414 28.738 0.093 0.000 1.093 390 Q HN 0.119 nan 8.270 nan 0.000 0.523 391 R N 1.368 121.962 120.500 0.157 0.000 2.570 391 R HA 0.031 4.370 4.340 -0.001 0.000 0.277 391 R C -0.494 175.892 176.300 0.143 0.000 1.039 391 R CA -0.292 55.923 56.100 0.191 0.000 1.065 391 R CB 0.302 30.767 30.300 0.275 0.000 0.964 391 R HN -0.007 nan 8.270 nan 0.000 0.428 392 L N 4.637 125.923 121.223 0.104 0.000 2.559 392 L HA 0.103 4.443 4.340 -0.001 0.000 0.274 392 L C 1.201 178.027 176.870 -0.073 0.000 1.205 392 L CA 2.175 57.029 54.840 0.023 0.000 0.907 392 L CB 0.725 42.785 42.059 0.002 0.000 1.153 392 L HN 0.971 nan 8.230 nan 0.000 0.490 393 G N 2.852 111.558 108.800 -0.156 0.000 2.175 393 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 393 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 393 G C 0.841 175.837 174.900 0.160 0.000 0.982 393 G CA 0.348 45.240 45.100 -0.347 0.000 0.641 393 G HN 1.190 nan 8.290 nan 0.000 0.527 394 G N 0.295 109.208 108.800 0.187 0.000 2.712 394 G HA2 0.481 4.440 3.960 -0.001 0.000 0.212 394 G HA3 0.481 4.440 3.960 -0.001 0.000 0.212 394 G C 1.084 176.081 174.900 0.162 0.000 1.142 394 G CA 1.226 46.466 45.100 0.234 0.000 0.789 394 G HN 1.164 nan 8.290 nan 0.000 0.535 395 G N 0.178 109.048 108.800 0.116 0.000 2.509 395 G HA2 0.329 4.288 3.960 -0.001 0.000 0.269 395 G HA3 0.329 4.288 3.960 -0.001 0.000 0.269 395 G C 1.507 176.461 174.900 0.091 0.000 1.416 395 G CA 0.748 45.899 45.100 0.086 0.000 1.052 395 G HN 0.396 nan 8.290 nan 0.000 0.542 396 S N -0.996 114.742 115.700 0.064 0.000 2.481 396 S HA -0.064 4.405 4.470 -0.001 0.000 0.231 396 S C 1.736 176.370 174.600 0.057 0.000 0.996 396 S CA 1.681 59.916 58.200 0.058 0.000 0.942 396 S CB -0.196 63.027 63.200 0.038 0.000 0.768 396 S HN 0.522 nan 8.310 nan 0.000 0.520 397 E N 1.379 121.606 120.200 0.045 0.000 2.150 397 E HA 0.147 4.497 4.350 -0.001 0.000 0.193 397 E C 0.899 177.518 176.600 0.032 0.000 0.985 397 E CA 0.708 57.121 56.400 0.021 0.000 0.814 397 E CB -0.522 29.176 29.700 -0.003 0.000 0.752 397 E HN 0.569 nan 8.360 nan 0.000 0.466 398 D N -0.932 119.519 120.400 0.084 0.000 3.497 398 D HA -0.358 4.281 4.640 -0.001 0.000 0.178 398 D C 1.211 177.478 176.300 -0.055 0.000 1.185 398 D CA 2.347 56.463 54.000 0.193 0.000 1.091 398 D CB -1.322 39.665 40.800 0.313 0.000 0.574 398 D HN 0.153 nan 8.370 nan 0.000 0.650 399 A N -0.328 122.478 122.820 -0.024 0.000 1.971 399 A HA -0.322 3.998 4.320 -0.001 0.000 0.222 399 A C 2.009 179.347 177.584 -0.411 0.000 1.182 399 A CA 2.967 54.769 52.037 -0.391 0.000 0.649 399 A CB -0.609 18.317 19.000 -0.124 0.000 0.818 399 A HN 0.492 nan 8.150 nan 0.000 0.458 400 K N -0.963 119.292 120.400 -0.242 0.000 2.211 400 K HA -0.190 4.130 4.320 -0.001 0.000 0.204 400 K C 2.039 178.522 176.600 -0.196 0.000 1.047 400 K CA 1.463 57.614 56.287 -0.227 0.000 0.935 400 K CB -0.104 32.324 32.500 -0.120 0.000 0.728 400 K HN 0.772 nan 8.250 nan 0.000 0.452 401 E N 0.914 121.006 120.200 -0.179 0.000 2.152 401 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 401 E C 1.720 178.262 176.600 -0.097 0.000 0.983 401 E CA 0.694 57.026 56.400 -0.113 0.000 0.818 401 E CB 0.127 29.770 29.700 -0.095 0.000 0.758 401 E HN 0.266 nan 8.360 nan 0.000 0.467 402 I N 0.108 120.538 120.570 -0.233 0.000 2.716 402 I HA -0.135 4.035 4.170 -0.001 0.000 0.259 402 I C 2.227 178.369 176.117 0.041 0.000 1.172 402 I CA 0.399 61.630 61.300 -0.114 0.000 1.478 402 I CB -0.027 37.759 38.000 -0.356 0.000 1.104 402 I HN 0.156 nan 8.210 nan 0.000 0.439 403 M N -0.181 119.251 119.600 -0.281 0.000 2.296 403 M HA -0.200 4.279 4.480 -0.001 0.000 0.265 403 M C 1.932 178.367 176.300 0.226 0.000 1.064 403 M CA 1.683 56.723 55.300 -0.433 0.000 1.109 403 M CB -0.213 31.657 32.600 -1.216 0.000 1.396 403 M HN 0.166 nan 8.290 nan 0.000 0.430 404 Q N -0.789 119.096 119.800 0.142 0.000 2.403 404 Q HA 0.017 4.356 4.340 -0.001 0.000 0.203 404 Q C 0.432 176.570 176.000 0.230 0.000 0.932 404 Q CA 0.044 55.958 55.803 0.184 0.000 0.945 404 Q CB 0.128 28.911 28.738 0.075 0.000 1.045 404 Q HN 0.340 nan 8.270 nan 0.000 0.511 405 H N 0.576 119.794 119.070 0.246 0.000 2.732 405 H HA -0.000 4.555 4.556 -0.000 0.000 0.351 405 H C 1.011 176.454 175.328 0.191 0.000 1.090 405 H CA 0.419 56.585 56.048 0.197 0.000 1.431 405 H CB 0.817 30.697 29.762 0.197 0.000 1.447 405 H HN 0.238 nan 8.280 nan 0.000 0.582 406 R N 3.516 123.882 120.500 -0.223 0.000 2.139 406 R HA -0.210 4.129 4.340 -0.001 0.000 0.243 406 R C 1.946 178.303 176.300 0.096 0.000 1.145 406 R CA 1.813 57.882 56.100 -0.051 0.000 0.976 406 R CB -0.733 29.483 30.300 -0.140 0.000 0.866 406 R HN 0.498 nan 8.270 nan 0.000 0.449 407 F N 1.593 121.645 119.950 0.171 0.000 2.115 407 F HA -0.147 4.379 4.527 -0.001 0.000 0.300 407 F C 1.179 176.838 175.800 -0.234 0.000 1.092 407 F CA 1.504 59.439 58.000 -0.108 0.000 1.245 407 F CB -0.105 38.695 39.000 -0.334 0.000 0.995 407 F HN -0.042 nan 8.300 nan 0.000 0.481 408 F N -0.318 119.780 119.950 0.247 0.000 2.664 408 F HA 0.299 4.826 4.527 -0.001 0.000 0.301 408 F C 1.994 177.799 175.800 0.008 0.000 1.126 408 F CA 0.041 58.103 58.000 0.104 0.000 1.373 408 F CB -0.854 38.371 39.000 0.374 0.000 1.042 408 F HN 0.062 nan 8.300 nan 0.000 0.535 409 A N 0.963 123.842 122.820 0.098 0.000 1.909 409 A HA -0.284 4.036 4.320 -0.001 0.000 0.221 409 A C 2.597 180.180 177.584 -0.002 0.000 1.223 409 A CA 2.287 54.350 52.037 0.045 0.000 0.658 409 A CB -1.485 17.510 19.000 -0.008 0.000 0.831 409 A HN 0.465 nan 8.150 nan 0.000 0.462 410 G N -1.061 107.707 108.800 -0.052 0.000 2.470 410 G HA2 0.064 4.024 3.960 -0.001 0.000 0.220 410 G HA3 0.064 4.024 3.960 -0.001 0.000 0.220 410 G C 0.690 175.527 174.900 -0.105 0.000 1.121 410 G CA 0.573 45.631 45.100 -0.070 0.000 0.766 410 G HN 0.405 nan 8.290 nan 0.000 0.553 411 I N 1.420 121.886 120.570 -0.173 0.000 2.529 411 I HA 0.154 4.324 4.170 -0.001 0.000 0.284 411 I C -0.087 175.753 176.117 -0.462 0.000 1.082 411 I CA -0.522 60.539 61.300 -0.398 0.000 1.406 411 I CB 1.376 38.921 38.000 -0.758 0.000 1.405 411 I HN -0.260 nan 8.210 nan 0.000 0.548 412 V N 6.789 126.465 119.914 -0.397 0.000 2.294 412 V HA 0.114 4.234 4.120 -0.001 0.000 0.272 412 V C 0.564 176.460 176.094 -0.330 0.000 1.027 412 V CA -0.567 61.517 62.300 -0.360 0.000 0.823 412 V CB 0.496 32.009 31.823 -0.517 0.000 1.030 412 V HN 0.790 nan 8.190 nan 0.000 0.457 413 W N 1.636 122.893 121.300 -0.071 0.000 2.331 413 W HA -0.225 4.434 4.660 -0.001 0.000 0.291 413 W C 2.303 178.837 176.519 0.025 0.000 1.214 413 W CA 1.390 58.720 57.345 -0.024 0.000 1.228 413 W CB -0.117 29.322 29.460 -0.037 0.000 1.135 413 W HN 0.529 nan 8.180 nan 0.000 0.537 414 Q N -0.643 119.231 119.800 0.123 0.000 2.172 414 Q HA -0.173 4.166 4.340 -0.001 0.000 0.200 414 Q C 1.852 177.985 176.000 0.221 0.000 0.964 414 Q CA 1.597 57.474 55.803 0.123 0.000 0.855 414 Q CB -0.488 28.273 28.738 0.039 0.000 0.918 414 Q HN 0.324 nan 8.270 nan 0.000 0.444 415 H N -1.168 117.956 119.070 0.091 0.000 2.428 415 H HA 0.013 4.569 4.556 -0.001 0.000 0.296 415 H C 1.997 177.383 175.328 0.095 0.000 1.062 415 H CA 1.198 57.288 56.048 0.069 0.000 1.350 415 H CB -0.420 29.355 29.762 0.022 0.000 1.403 415 H HN 0.101 nan 8.280 nan 0.000 0.533 416 V N 0.806 120.845 119.914 0.209 0.000 2.233 416 V HA -0.324 3.796 4.120 -0.001 0.000 0.247 416 V C 2.245 178.561 176.094 0.370 0.000 1.050 416 V CA 2.173 64.592 62.300 0.198 0.000 1.010 416 V CB -0.866 31.044 31.823 0.146 0.000 0.637 416 V HN 0.357 nan 8.190 nan 0.000 0.444 417 Y N 1.088 121.526 120.300 0.230 0.000 2.165 417 Y HA -0.223 4.326 4.550 -0.000 0.000 0.286 417 Y C 2.339 178.191 175.900 -0.080 0.000 1.155 417 Y CA 2.074 60.209 58.100 0.059 0.000 1.164 417 Y CB -0.047 38.415 38.460 0.003 0.000 0.978 417 Y HN 0.344 nan 8.280 nan 0.000 0.513 418 E N 0.202 120.487 120.200 0.142 0.000 2.463 418 E HA -0.015 4.334 4.350 -0.001 0.000 0.191 418 E C 0.062 176.640 176.600 -0.037 0.000 1.083 418 E CA 0.113 56.531 56.400 0.030 0.000 0.872 418 E CB 0.022 29.801 29.700 0.130 0.000 0.966 418 E HN 0.279 nan 8.360 nan 0.000 0.491 419 K N -0.052 120.334 120.400 -0.024 0.000 3.035 419 K HA -0.258 4.062 4.320 -0.001 0.000 0.262 419 K C 0.088 176.742 176.600 0.091 0.000 1.024 419 K CA 0.602 56.876 56.287 -0.022 0.000 0.748 419 K CB -0.935 31.393 32.500 -0.287 0.000 1.247 419 K HN 0.098 nan 8.250 nan 0.000 0.482 420 K N 0.377 120.832 120.400 0.090 0.000 2.476 420 K HA 0.139 4.458 4.320 -0.001 0.000 0.196 420 K C 0.154 176.794 176.600 0.068 0.000 1.025 420 K CA 0.230 56.530 56.287 0.022 0.000 1.138 420 K CB 0.224 32.633 32.500 -0.152 0.000 0.860 420 K HN 0.215 nan 8.250 nan 0.000 0.515 421 L N 0.583 121.926 121.223 0.200 0.000 2.325 421 L HA 0.249 4.588 4.340 -0.001 0.000 0.278 421 L C 0.101 177.093 176.870 0.204 0.000 1.023 421 L CA -0.752 54.219 54.840 0.218 0.000 0.811 421 L CB 1.926 44.159 42.059 0.290 0.000 1.249 421 L HN -0.124 nan 8.230 nan 0.000 0.431 422 S N 3.198 118.915 115.700 0.029 0.000 2.519 422 S HA 0.127 4.597 4.470 -0.001 0.000 0.310 422 S C -2.152 172.198 174.600 -0.417 0.000 1.201 422 S CA -0.864 57.258 58.200 -0.129 0.000 1.179 422 S CB -0.157 62.962 63.200 -0.135 0.000 1.104 422 S HN 0.311 nan 8.310 nan 0.000 0.527 423 P HA 0.140 nan 4.420 nan 0.000 0.268 423 P C -1.871 174.971 177.300 -0.764 0.000 1.205 423 P CA -1.237 61.214 63.100 -1.083 0.000 0.771 423 P CB 0.125 31.408 31.700 -0.694 0.000 0.858 424 P HA 0.138 nan 4.420 nan 0.000 0.249 424 P C -0.544 176.619 177.300 -0.229 0.000 1.229 424 P CA 0.552 63.359 63.100 -0.488 0.000 0.788 424 P CB 0.079 31.449 31.700 -0.551 0.000 1.072 425 F N 0.221 119.933 119.950 -0.397 0.000 2.881 425 F HA 0.386 4.912 4.527 -0.002 0.000 0.348 425 F C -1.161 174.499 175.800 -0.234 0.000 1.240 425 F CA -1.236 56.600 58.000 -0.273 0.000 1.130 425 F CB 1.241 40.075 39.000 -0.277 0.000 1.417 425 F HN -0.423 nan 8.300 nan 0.000 0.585 426 K N 7.827 127.781 120.400 -0.744 0.000 2.248 426 K HA 0.512 4.831 4.320 -0.001 0.000 0.281 426 K C -2.595 173.380 176.600 -1.041 0.000 1.054 426 K CA -1.873 54.003 56.287 -0.684 0.000 0.903 426 K CB 1.111 33.395 32.500 -0.361 0.000 1.077 426 K HN 0.253 nan 8.250 nan 0.000 0.474 427 P HA -0.082 nan 4.420 nan 0.000 0.262 427 P C -1.114 176.117 177.300 -0.115 0.000 1.182 427 P CA 0.200 62.998 63.100 -0.504 0.000 0.761 427 P CB 0.504 32.109 31.700 -0.157 0.000 0.795 428 Q N 2.426 122.310 119.800 0.140 0.000 2.571 428 Q HA 0.249 4.589 4.340 -0.001 0.000 0.222 428 Q C -0.257 175.797 176.000 0.089 0.000 1.167 428 Q CA -0.446 55.406 55.803 0.082 0.000 0.966 428 Q CB 0.454 29.245 28.738 0.089 0.000 1.274 428 Q HN 0.274 nan 8.270 nan 0.000 0.552 429 V N -0.579 119.371 119.914 0.060 0.000 2.427 429 V HA 0.408 4.527 4.120 -0.001 0.000 0.286 429 V C 1.467 177.566 176.094 0.007 0.000 1.034 429 V CA -0.325 61.991 62.300 0.027 0.000 0.893 429 V CB 1.204 33.059 31.823 0.054 0.000 0.982 429 V HN 0.664 nan 8.190 nan 0.000 0.452 430 T N 2.002 116.553 114.554 -0.005 0.000 2.684 430 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 430 T C 1.258 175.955 174.700 -0.004 0.000 1.036 430 T CA 1.903 64.001 62.100 -0.004 0.000 1.148 430 T CB -0.349 68.515 68.868 -0.006 0.000 0.863 430 T HN 1.239 nan 8.240 nan 0.000 0.436 431 S N 0.008 115.702 115.700 -0.010 0.000 3.906 431 S HA 0.490 4.960 4.470 -0.001 0.000 0.188 431 S C 1.001 175.577 174.600 -0.040 0.000 1.054 431 S CA -0.420 57.768 58.200 -0.020 0.000 1.503 431 S CB 0.831 64.014 63.200 -0.027 0.000 1.144 431 S HN 0.245 nan 8.310 nan 0.000 0.833 432 E N 0.422 120.552 120.200 -0.117 0.000 2.640 432 E HA 0.124 4.473 4.350 -0.001 0.000 0.197 432 E C 0.835 177.190 176.600 -0.407 0.000 0.925 432 E CA 1.144 57.386 56.400 -0.263 0.000 1.604 432 E CB 0.758 30.188 29.700 -0.450 0.000 1.769 432 E HN 0.740 nan 8.360 nan 0.000 0.965 433 T N -0.592 113.768 114.554 -0.324 0.000 3.145 433 T HA 0.105 4.455 4.350 -0.001 0.000 0.255 433 T C 0.404 175.054 174.700 -0.084 0.000 1.039 433 T CA -0.367 61.585 62.100 -0.246 0.000 0.928 433 T CB 0.105 68.864 68.868 -0.183 0.000 1.029 433 T HN -0.252 nan 8.240 nan 0.000 0.554 434 D N 3.571 123.948 120.400 -0.038 0.000 2.472 434 D HA 0.039 4.678 4.640 -0.001 0.000 0.248 434 D C 0.681 177.029 176.300 0.079 0.000 1.174 434 D CA 0.636 54.638 54.000 0.004 0.000 0.883 434 D CB 0.945 41.742 40.800 -0.006 0.000 1.149 434 D HN 0.491 nan 8.370 nan 0.000 0.488 435 T N 0.905 115.504 114.554 0.075 0.000 3.448 435 T HA 0.267 4.617 4.350 -0.001 0.000 0.271 435 T C 1.375 176.156 174.700 0.135 0.000 1.002 435 T CA -0.658 61.564 62.100 0.204 0.000 0.995 435 T CB 0.143 69.089 68.868 0.130 0.000 1.153 435 T HN 0.285 nan 8.240 nan 0.000 0.510 436 R N 0.328 120.764 120.500 -0.106 0.000 2.113 436 R HA -0.131 4.209 4.340 -0.001 0.000 0.244 436 R C 0.578 176.627 176.300 -0.419 0.000 1.142 436 R CA 1.928 57.822 56.100 -0.342 0.000 0.953 436 R CB -0.422 29.354 30.300 -0.874 0.000 0.860 436 R HN 0.601 nan 8.270 nan 0.000 0.438 437 Y N -1.051 119.032 120.300 -0.362 0.000 2.583 437 Y HA 0.196 4.746 4.550 -0.001 0.000 0.294 437 Y C -0.247 174.866 175.900 -1.311 0.000 1.170 437 Y CA -0.719 56.576 58.100 -1.342 0.000 1.265 437 Y CB 0.236 38.117 38.460 -0.966 0.000 1.119 437 Y HN -0.121 nan 8.280 nan 0.000 0.522 438 F N -0.500 119.317 119.950 -0.222 0.000 2.563 438 F HA 0.306 4.835 4.527 0.004 0.000 0.316 438 F C -0.054 175.877 175.800 0.219 0.000 1.076 438 F CA -1.666 56.378 58.000 0.074 0.000 0.921 438 F CB 1.018 40.097 39.000 0.132 0.000 1.209 438 F HN -0.172 nan 8.300 nan 0.000 0.462 439 D N 1.754 122.470 120.400 0.526 0.000 2.425 439 D HA -0.013 4.626 4.640 -0.001 0.000 0.247 439 D C 1.113 177.561 176.300 0.248 0.000 1.147 439 D CA 0.438 54.662 54.000 0.374 0.000 0.879 439 D CB 1.088 42.070 40.800 0.303 0.000 1.179 439 D HN 0.719 nan 8.370 nan 0.000 0.456 440 E N 1.918 122.204 120.200 0.143 0.000 2.171 440 E HA -0.242 4.108 4.350 -0.001 0.000 0.197 440 E C 1.408 178.007 176.600 -0.002 0.000 0.997 440 E CA 0.833 57.280 56.400 0.079 0.000 0.810 440 E CB 0.210 29.940 29.700 0.050 0.000 0.738 440 E HN 0.530 nan 8.360 nan 0.000 0.467 441 E N -0.822 119.295 120.200 -0.138 0.000 2.233 441 E HA -0.218 4.131 4.350 -0.001 0.000 0.199 441 E C 1.279 177.685 176.600 -0.323 0.000 1.004 441 E CA 1.250 57.454 56.400 -0.327 0.000 0.819 441 E CB -0.010 29.325 29.700 -0.609 0.000 0.738 441 E HN 0.357 nan 8.360 nan 0.000 0.478 442 F N -0.886 119.127 119.950 0.105 0.000 2.490 442 F HA 0.003 4.526 4.527 -0.006 0.000 0.280 442 F C 2.773 178.621 175.800 0.081 0.000 1.030 442 F CA 0.652 58.712 58.000 0.099 0.000 1.367 442 F CB -0.294 38.784 39.000 0.129 0.000 1.131 442 F HN 0.004 nan 8.300 nan 0.000 0.632 443 T N -0.908 113.810 114.554 0.272 0.000 2.881 443 T HA -0.017 4.332 4.350 -0.001 0.000 0.270 443 T C 1.361 176.128 174.700 0.112 0.000 1.068 443 T CA 0.832 63.035 62.100 0.171 0.000 1.131 443 T CB -0.548 68.417 68.868 0.163 0.000 0.871 443 T HN 0.149 nan 8.240 nan 0.000 0.479 444 A N 1.256 124.135 122.820 0.098 0.000 3.202 444 A HA 0.506 4.826 4.320 -0.001 0.000 0.258 444 A C 0.267 177.891 177.584 0.068 0.000 1.572 444 A CA -0.640 51.437 52.037 0.067 0.000 1.241 444 A CB -0.367 18.661 19.000 0.046 0.000 1.127 444 A HN 0.609 nan 8.150 nan 0.000 0.648 445 Q N 0.131 119.981 119.800 0.084 0.000 2.528 445 Q HA 0.643 4.982 4.340 -0.001 0.000 0.289 445 Q C -0.933 175.109 176.000 0.069 0.000 1.091 445 Q CA -1.041 54.810 55.803 0.079 0.000 0.797 445 Q CB 1.847 30.650 28.738 0.108 0.000 1.466 445 Q HN 0.562 nan 8.270 nan 0.000 0.436 446 M N 1.689 121.324 119.600 0.059 0.000 2.404 446 M HA 0.476 4.955 4.480 -0.001 0.000 0.338 446 M C -0.638 175.691 176.300 0.048 0.000 1.150 446 M CA -0.708 54.623 55.300 0.051 0.000 1.016 446 M CB 0.423 33.047 32.600 0.041 0.000 1.672 446 M HN 0.473 nan 8.290 nan 0.000 0.448 447 I N 0.620 121.216 120.570 0.044 0.000 2.677 447 I HA 0.329 4.499 4.170 -0.001 0.000 0.305 447 I C 1.320 177.435 176.117 -0.004 0.000 0.988 447 I CA -0.154 61.159 61.300 0.022 0.000 1.260 447 I CB 0.555 38.569 38.000 0.023 0.000 1.410 447 I HN 0.685 nan 8.210 nan 0.000 0.523 467 P HA 0.363 nan 4.420 nan 0.000 0.287 467 P C -0.740 176.627 177.300 0.111 0.000 1.296 467 P CA -0.653 62.471 63.100 0.039 0.000 0.811 467 P CB 0.762 32.403 31.700 -0.099 0.000 1.211 468 H N -0.825 118.249 119.070 0.006 0.000 2.562 468 H HA 0.393 4.948 4.556 -0.002 0.000 0.352 468 H C -1.039 174.296 175.328 0.012 0.000 1.125 468 H CA -0.085 56.008 56.048 0.075 0.000 1.379 468 H CB 0.101 29.896 29.762 0.055 0.000 1.464 468 H HN 0.095 nan 8.280 nan 0.000 0.563 469 F N 5.611 125.169 119.950 -0.654 0.000 2.332 469 F HA 0.298 4.825 4.527 -0.000 0.000 0.368 469 F C -1.947 173.628 175.800 -0.375 0.000 1.110 469 F CA -2.660 55.109 58.000 -0.386 0.000 1.087 469 F CB 1.074 39.868 39.000 -0.343 0.000 1.235 469 F HN 0.542 nan 8.300 nan 0.000 0.470 470 P HA -0.071 nan 4.420 nan 0.000 0.261 470 P C -0.179 177.225 177.300 0.174 0.000 1.173 470 P CA 0.759 63.946 63.100 0.144 0.000 0.760 470 P CB 0.297 32.062 31.700 0.108 0.000 0.783 471 Q N 0.295 120.213 119.800 0.197 0.000 2.426 471 Q HA -0.285 4.054 4.340 -0.001 0.000 0.254 471 Q C 0.715 176.824 176.000 0.181 0.000 1.017 471 Q CA 0.403 56.310 55.803 0.175 0.000 1.083 471 Q CB -2.122 26.694 28.738 0.130 0.000 1.552 471 Q HN 0.510 nan 8.270 nan 0.000 0.532 472 F N 1.260 121.243 119.950 0.056 0.000 2.134 472 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 472 F C 1.087 176.909 175.800 0.037 0.000 1.097 472 F CA 1.240 59.245 58.000 0.009 0.000 1.264 472 F CB 0.339 39.290 39.000 -0.081 0.000 1.001 472 F HN 0.088 nan 8.300 nan 0.000 0.479 473 D N -0.191 120.315 120.400 0.176 0.000 2.443 473 D HA -0.008 4.631 4.640 -0.001 0.000 0.239 473 D C -1.175 175.220 176.300 0.158 0.000 1.136 473 D CA 0.925 55.023 54.000 0.163 0.000 0.879 473 D CB 0.878 41.808 40.800 0.217 0.000 1.195 473 D HN 0.264 nan 8.370 nan 0.000 0.443 474 Y N -0.094 120.211 120.300 0.007 0.000 2.521 474 Y HA 0.234 4.783 4.550 -0.002 0.000 0.328 474 Y C -1.650 174.307 175.900 0.095 0.000 1.151 474 Y CA -0.490 57.616 58.100 0.010 0.000 1.054 474 Y CB 1.419 39.834 38.460 -0.075 0.000 1.338 474 Y HN 0.234 nan 8.280 nan 0.000 0.453 475 S N 3.326 118.600 115.700 -0.710 0.000 2.542 475 S HA 0.835 5.304 4.470 -0.001 0.000 0.293 475 S C -0.915 173.101 174.600 -0.972 0.000 1.089 475 S CA -0.483 57.422 58.200 -0.491 0.000 0.961 475 S CB 1.701 64.873 63.200 -0.047 0.000 1.062 475 S HN 0.919 nan 8.310 nan 0.000 0.483 476 A N 2.645 125.151 122.820 -0.524 0.000 2.444 476 A HA 0.495 4.814 4.320 -0.001 0.000 0.273 476 A C 0.804 178.274 177.584 -0.190 0.000 1.136 476 A CA -0.480 51.392 52.037 -0.274 0.000 0.799 476 A CB -0.520 18.401 19.000 -0.131 0.000 1.081 476 A HN 1.042 nan 8.150 nan 0.000 0.509 477 S N 3.055 118.680 115.700 -0.124 0.000 2.542 477 S HA 0.173 4.643 4.470 -0.001 0.000 0.287 477 S C 0.697 175.274 174.600 -0.039 0.000 1.315 477 S CA 0.279 58.443 58.200 -0.061 0.000 1.037 477 S CB 0.389 63.582 63.200 -0.010 0.000 0.822 477 S HN 1.446 nan 8.310 nan 0.000 0.513 478 S N 0.000 115.684 115.700 -0.027 0.000 2.498 478 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 478 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 478 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 478 S HN 0.000 nan 8.310 nan 0.000 0.517