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 1opl_1_B DATA FIRST_RESID 140 DATA SEQUENCE SLEKHSWYHG PVSRNAAEYL LSSGINGSFL VRESESSPGQ RSISLRYEGR DATA SEQUENCE VYHYRINTAS DGKLYVSSES RFNTLAELVH HHSTVADGLI TTLHYPAPXX DATA SEQUENCE XXXXXXXXXX XXDKWEMERT DITMKHKLGG GQYGEVYEGV WKKYSLTVAV DATA SEQUENCE KTLKEDTMEV EEFLKEAAVM KEIKHPNLVQ LLGVCTREPP FYIITEFMTY DATA SEQUENCE GNLLDYLREC NRQEVNAVVL LYMATQISSA MEYLEKKNFI HRNLAARNCL DATA SEQUENCE VGENHLVKVA DFGLSRLMTG DTYTAHAGAK FPIKWTAPES LAYNKFSIKS DATA SEQUENCE DVWAFGVLLW EIATYGMSPY PGIDLSQVYE LLEKDYRMER PEGCPEKVYE DATA SEQUENCE LMRACWQWNP SDRPSFAEIH QAFETMFQE 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 140 S HA 0.000 nan 4.470 nan 0.000 0.327 140 S C 0.000 174.492 174.600 -0.180 0.000 1.055 140 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 140 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 141 L N 0.844 121.917 121.223 -0.250 0.000 2.291 141 L HA 0.045 4.385 4.340 0.001 0.000 0.214 141 L C 2.101 178.747 176.870 -0.374 0.000 1.120 141 L CA 1.121 55.713 54.840 -0.412 0.000 0.799 141 L CB -0.555 40.912 42.059 -0.986 0.000 0.925 141 L HN 0.747 nan 8.230 nan 0.000 0.446 142 E N 0.636 120.721 120.200 -0.190 0.000 2.333 142 E HA -0.216 4.134 4.350 0.001 0.000 0.198 142 E C 1.910 178.426 176.600 -0.140 0.000 1.007 142 E CA 0.774 57.162 56.400 -0.019 0.000 0.845 142 E CB -0.178 29.531 29.700 0.015 0.000 0.766 142 E HN 0.500 nan 8.360 nan 0.000 0.507 143 K N 0.053 120.293 120.400 -0.267 0.000 2.362 143 K HA -0.074 4.246 4.320 0.001 0.000 0.200 143 K C 0.156 176.502 176.600 -0.425 0.000 1.046 143 K CA 0.715 56.804 56.287 -0.330 0.000 0.952 143 K CB -0.070 32.202 32.500 -0.380 0.000 0.753 143 K HN 0.168 nan 8.250 nan 0.000 0.466 144 H N 1.835 120.663 119.070 -0.403 0.000 2.646 144 H HA 0.029 4.585 4.556 0.001 0.000 0.325 144 H C 1.184 176.156 175.328 -0.593 0.000 1.075 144 H CA 0.381 56.015 56.048 -0.691 0.000 1.421 144 H CB 1.914 30.766 29.762 -1.517 0.000 1.461 144 H HN 0.290 nan 8.280 nan 0.000 0.525 145 S N 3.340 118.851 115.700 -0.316 0.000 2.399 145 S HA -0.144 4.326 4.470 0.001 0.000 0.231 145 S C 1.719 176.264 174.600 -0.091 0.000 1.022 145 S CA 0.770 58.875 58.200 -0.160 0.000 0.983 145 S CB -0.275 62.910 63.200 -0.024 0.000 0.803 145 S HN 0.840 nan 8.310 nan 0.000 0.480 146 W N -0.360 120.992 121.300 0.088 0.000 2.905 146 W HA 0.308 4.968 4.660 0.001 0.000 0.251 146 W C 0.251 176.889 176.519 0.198 0.000 1.305 146 W CA -0.811 56.522 57.345 -0.020 0.000 1.465 146 W CB -0.762 28.552 29.460 -0.243 0.000 1.122 146 W HN 0.230 nan 8.180 nan 0.000 0.659 147 Y N 2.796 123.090 120.300 -0.010 0.000 2.477 147 Y HA 0.177 4.727 4.550 0.001 0.000 0.349 147 Y C 1.236 177.190 175.900 0.090 0.000 0.977 147 Y CA -0.018 58.151 58.100 0.115 0.000 1.214 147 Y CB -0.013 38.373 38.460 -0.124 0.000 1.124 147 Y HN -0.004 nan 8.280 nan 0.000 0.521 148 H N 4.312 123.170 119.070 -0.354 0.000 2.549 148 H HA 0.182 4.738 4.556 0.001 0.000 0.279 148 H C 1.463 176.598 175.328 -0.322 0.000 1.018 148 H CA 0.249 56.152 56.048 -0.241 0.000 1.175 148 H CB 0.416 30.102 29.762 -0.128 0.000 1.485 148 H HN 1.031 nan 8.280 nan 0.000 0.543 149 G N 2.538 110.955 108.800 -0.639 0.000 2.574 149 G HA2 -0.286 3.674 3.960 0.001 0.000 0.286 149 G HA3 -0.286 3.674 3.960 0.001 0.000 0.286 149 G C -2.015 172.800 174.900 -0.141 0.000 1.212 149 G CA -0.280 44.621 45.100 -0.331 0.000 0.979 149 G HN 0.226 nan 8.290 nan 0.000 0.557 150 P HA 0.460 nan 4.420 nan 0.000 0.263 150 P C -0.640 176.656 177.300 -0.007 0.000 1.601 150 P CA 0.235 63.331 63.100 -0.007 0.000 1.161 150 P CB 0.569 32.277 31.700 0.014 0.000 1.730 151 V N 3.111 123.017 119.914 -0.012 0.000 2.709 151 V HA 0.280 4.400 4.120 0.001 0.000 0.308 151 V C 0.722 176.811 176.094 -0.008 0.000 1.062 151 V CA -0.477 61.823 62.300 0.001 0.000 0.901 151 V CB 2.356 34.190 31.823 0.017 0.000 1.003 151 V HN 0.517 nan 8.190 nan 0.000 0.425 152 S N 4.817 120.511 115.700 -0.010 0.000 2.645 152 S HA 0.345 4.815 4.470 0.001 0.000 0.266 152 S C 1.169 175.750 174.600 -0.032 0.000 1.258 152 S CA -0.131 58.054 58.200 -0.025 0.000 0.990 152 S CB 1.038 64.221 63.200 -0.028 0.000 0.967 152 S HN 0.761 nan 8.310 nan 0.000 0.556 153 R N 0.978 121.428 120.500 -0.084 0.000 2.096 153 R HA -0.169 4.171 4.340 0.001 0.000 0.240 153 R C 1.562 177.823 176.300 -0.065 0.000 1.139 153 R CA 2.039 58.035 56.100 -0.174 0.000 0.952 153 R CB -0.615 29.492 30.300 -0.322 0.000 0.854 153 R HN 0.746 nan 8.270 nan 0.000 0.436 154 N N 0.390 119.067 118.700 -0.039 0.000 2.188 154 N HA -0.129 4.611 4.740 0.001 0.000 0.184 154 N C 1.589 177.137 175.510 0.063 0.000 1.018 154 N CA 1.454 54.514 53.050 0.016 0.000 0.858 154 N CB -0.338 38.150 38.487 0.001 0.000 0.989 154 N HN 0.355 nan 8.380 nan 0.000 0.426 155 A N 1.008 123.851 122.820 0.039 0.000 1.930 155 A HA 0.078 4.398 4.320 0.001 0.000 0.217 155 A C 2.371 180.018 177.584 0.105 0.000 1.175 155 A CA 1.705 53.778 52.037 0.060 0.000 0.627 155 A CB -0.700 18.311 19.000 0.019 0.000 0.815 155 A HN 0.300 nan 8.150 nan 0.000 0.443 156 A N 0.081 122.949 122.820 0.080 0.000 1.902 156 A HA -0.191 4.129 4.320 0.001 0.000 0.217 156 A C 1.898 179.551 177.584 0.115 0.000 1.181 156 A CA 1.624 53.710 52.037 0.081 0.000 0.623 156 A CB -0.555 18.517 19.000 0.121 0.000 0.818 156 A HN 0.637 nan 8.150 nan 0.000 0.443 157 E N -1.799 118.496 120.200 0.159 0.000 2.153 157 E HA -0.216 4.134 4.350 0.001 0.000 0.194 157 E C 1.829 178.494 176.600 0.107 0.000 0.988 157 E CA 1.399 57.875 56.400 0.128 0.000 0.811 157 E CB -0.289 29.494 29.700 0.140 0.000 0.746 157 E HN 0.821 nan 8.360 nan 0.000 0.466 158 Y N 1.433 121.748 120.300 0.026 0.000 2.163 158 Y HA -0.170 4.381 4.550 0.000 0.000 0.288 158 Y C 2.073 177.982 175.900 0.016 0.000 1.136 158 Y CA 1.282 59.394 58.100 0.021 0.000 1.147 158 Y CB -0.091 38.381 38.460 0.020 0.000 0.987 158 Y HN -0.075 nan 8.280 nan 0.000 0.509 159 L N -0.487 120.841 121.223 0.176 0.000 2.079 159 L HA -0.269 4.071 4.340 0.001 0.000 0.210 159 L C 2.351 179.209 176.870 -0.020 0.000 1.081 159 L CA 1.300 56.186 54.840 0.077 0.000 0.752 159 L CB -0.587 41.489 42.059 0.029 0.000 0.896 159 L HN 0.315 nan 8.230 nan 0.000 0.433 160 L N -0.553 120.661 121.223 -0.014 0.000 2.240 160 L HA -0.126 4.215 4.340 0.001 0.000 0.211 160 L C 2.807 179.656 176.870 -0.035 0.000 1.106 160 L CA 1.006 55.837 54.840 -0.015 0.000 0.793 160 L CB -0.342 41.721 42.059 0.007 0.000 0.927 160 L HN 0.387 nan 8.230 nan 0.000 0.446 161 S N -0.646 115.007 115.700 -0.079 0.000 2.441 161 S HA -0.193 4.277 4.470 0.001 0.000 0.242 161 S C 1.552 176.091 174.600 -0.101 0.000 1.018 161 S CA 1.414 59.546 58.200 -0.114 0.000 0.988 161 S CB -0.533 62.538 63.200 -0.215 0.000 0.778 161 S HN 0.512 nan 8.310 nan 0.000 0.498 162 S N -0.136 115.514 115.700 -0.083 0.000 2.562 162 S HA 0.615 5.085 4.470 0.001 0.000 0.246 162 S C 0.367 174.987 174.600 0.033 0.000 1.056 162 S CA -0.319 57.874 58.200 -0.011 0.000 1.042 162 S CB 0.214 63.388 63.200 -0.042 0.000 0.822 162 S HN 0.646 nan 8.310 nan 0.000 0.465 163 G N 1.701 110.514 108.800 0.021 0.000 2.416 163 G HA2 0.654 4.615 3.960 0.001 0.000 0.329 163 G HA3 0.654 4.615 3.960 0.001 0.000 0.329 163 G C -0.022 174.892 174.900 0.024 0.000 1.173 163 G CA -1.271 43.857 45.100 0.047 0.000 0.929 163 G HN 0.554 nan 8.290 nan 0.000 0.475 164 I N -0.593 119.985 120.570 0.014 0.000 3.468 164 I HA 0.423 4.593 4.170 0.001 0.000 0.276 164 I C -0.170 175.962 176.117 0.025 0.000 1.182 164 I CA -1.185 60.055 61.300 -0.100 0.000 0.881 164 I CB 0.533 38.424 38.000 -0.181 0.000 1.609 164 I HN 0.153 nan 8.210 nan 0.000 0.780 165 N N 1.292 119.998 118.700 0.010 0.000 2.412 165 N HA 0.224 4.964 4.740 0.001 0.000 0.258 165 N C 0.789 176.461 175.510 0.270 0.000 1.236 165 N CA 1.323 54.461 53.050 0.147 0.000 0.882 165 N CB 0.643 39.221 38.487 0.153 0.000 1.066 165 N HN 1.008 nan 8.380 nan 0.000 0.465 166 G N 0.665 109.606 108.800 0.235 0.000 2.195 166 G HA2 -0.276 3.684 3.960 0.001 0.000 0.246 166 G HA3 -0.276 3.684 3.960 0.001 0.000 0.246 166 G C 0.101 175.211 174.900 0.350 0.000 0.984 166 G CA 0.145 45.351 45.100 0.175 0.000 0.633 166 G HN 0.579 nan 8.290 nan 0.000 0.525 167 S N 0.623 116.555 115.700 0.386 0.000 2.564 167 S HA 0.691 5.161 4.470 0.001 0.000 0.278 167 S C -0.164 174.661 174.600 0.374 0.000 1.333 167 S CA 0.662 59.086 58.200 0.374 0.000 1.048 167 S CB 0.559 63.883 63.200 0.207 0.000 0.900 167 S HN 1.407 nan 8.310 nan 0.000 0.505 168 F N 1.090 121.098 119.950 0.097 0.000 2.779 168 F HA 0.821 5.348 4.527 0.000 0.000 0.316 168 F C -1.881 173.959 175.800 0.068 0.000 1.164 168 F CA -1.638 56.395 58.000 0.055 0.000 0.924 168 F CB 0.646 39.658 39.000 0.020 0.000 1.348 168 F HN 0.453 nan 8.300 nan 0.000 0.467 169 L N -0.328 120.883 121.223 -0.020 0.000 2.671 169 L HA 0.912 5.252 4.340 0.001 0.000 0.259 169 L C -1.958 175.007 176.870 0.158 0.000 1.021 169 L CA -1.157 53.617 54.840 -0.110 0.000 0.871 169 L CB 1.563 43.392 42.059 -0.384 0.000 1.472 169 L HN 0.626 nan 8.230 nan 0.000 0.410 170 V N 1.228 121.283 119.914 0.234 0.000 2.495 170 V HA 0.837 4.957 4.120 0.001 0.000 0.298 170 V C -0.226 175.874 176.094 0.010 0.000 1.031 170 V CA -0.402 62.042 62.300 0.240 0.000 0.871 170 V CB 1.621 33.744 31.823 0.500 0.000 0.988 170 V HN 0.990 nan 8.190 nan 0.000 0.432 171 R N 2.788 123.284 120.500 -0.007 0.000 2.867 171 R HA 0.827 5.168 4.340 0.001 0.000 0.268 171 R C -0.989 175.288 176.300 -0.037 0.000 1.014 171 R CA -0.923 55.114 56.100 -0.104 0.000 0.946 171 R CB 2.635 32.915 30.300 -0.032 0.000 1.208 171 R HN 0.654 nan 8.270 nan 0.000 0.477 172 E N 0.890 121.062 120.200 -0.045 0.000 2.244 172 E HA 0.220 4.570 4.350 0.001 0.000 0.266 172 E C -1.152 175.462 176.600 0.024 0.000 0.914 172 E CA -0.832 55.593 56.400 0.041 0.000 0.794 172 E CB 2.272 32.033 29.700 0.103 0.000 1.210 172 E HN 0.562 nan 8.360 nan 0.000 0.414 173 S N 1.843 117.563 115.700 0.033 0.000 2.548 173 S HA 0.009 4.480 4.470 0.001 0.000 0.277 173 S C 1.059 175.671 174.600 0.021 0.000 1.315 173 S CA -0.271 57.939 58.200 0.017 0.000 1.050 173 S CB 0.778 63.987 63.200 0.015 0.000 0.918 173 S HN 0.596 nan 8.310 nan 0.000 0.497 174 E N 4.210 124.417 120.200 0.011 0.000 2.076 174 E HA -0.098 4.253 4.350 0.001 0.000 0.190 174 E C 2.092 178.699 176.600 0.013 0.000 0.979 174 E CA 1.394 57.802 56.400 0.013 0.000 0.807 174 E CB -1.073 28.630 29.700 0.005 0.000 0.761 174 E HN 0.740 nan 8.360 nan 0.000 0.454 175 S N 2.127 117.831 115.700 0.007 0.000 2.343 175 S HA -0.097 4.374 4.470 0.001 0.000 0.219 175 S C 1.623 176.230 174.600 0.011 0.000 1.033 175 S CA 0.996 59.200 58.200 0.006 0.000 1.014 175 S CB -0.668 62.533 63.200 0.001 0.000 0.915 175 S HN 0.271 nan 8.310 nan 0.000 0.435 176 S N 2.763 118.470 115.700 0.013 0.000 2.567 176 S HA 0.599 5.069 4.470 0.001 0.000 0.262 176 S C -2.938 171.678 174.600 0.027 0.000 1.237 176 S CA -1.605 56.605 58.200 0.017 0.000 1.093 176 S CB 0.646 63.854 63.200 0.013 0.000 1.095 176 S HN 0.175 nan 8.310 nan 0.000 0.489 177 P HA 0.248 nan 4.420 nan 0.000 0.267 177 P C 1.290 178.620 177.300 0.050 0.000 1.201 177 P CA 1.213 64.341 63.100 0.045 0.000 0.775 177 P CB 0.187 31.912 31.700 0.042 0.000 0.854 178 G N 0.305 109.146 108.800 0.068 0.000 2.241 178 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 178 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 178 G C 0.016 174.956 174.900 0.067 0.000 0.998 178 G CA -0.330 44.811 45.100 0.068 0.000 0.621 178 G HN 0.540 nan 8.290 nan 0.000 0.519 179 Q N 1.295 121.129 119.800 0.057 0.000 2.349 179 Q HA 0.534 4.874 4.340 0.001 0.000 0.254 179 Q C 0.600 176.637 176.000 0.063 0.000 0.980 179 Q CA 0.163 55.993 55.803 0.046 0.000 0.924 179 Q CB 0.871 29.626 28.738 0.029 0.000 1.209 179 Q HN 0.627 nan 8.270 nan 0.000 0.445 180 R N 0.698 121.243 120.500 0.075 0.000 2.832 180 R HA 0.742 5.082 4.340 0.001 0.000 0.271 180 R C -0.433 175.917 176.300 0.082 0.000 0.996 180 R CA -0.610 55.550 56.100 0.101 0.000 0.977 180 R CB 1.766 32.166 30.300 0.168 0.000 1.168 180 R HN 0.436 nan 8.270 nan 0.000 0.482 181 S N 0.631 116.389 115.700 0.097 0.000 2.588 181 S HA 0.538 5.008 4.470 0.001 0.000 0.275 181 S C -0.753 173.936 174.600 0.147 0.000 1.130 181 S CA -0.728 57.539 58.200 0.112 0.000 0.855 181 S CB 1.660 64.921 63.200 0.102 0.000 1.116 181 S HN 0.369 nan 8.310 nan 0.000 0.472 182 I N 1.723 122.403 120.570 0.183 0.000 2.412 182 I HA 0.438 4.609 4.170 0.001 0.000 0.296 182 I C -0.288 175.985 176.117 0.261 0.000 0.987 182 I CA -0.252 61.172 61.300 0.207 0.000 1.180 182 I CB 1.879 39.958 38.000 0.133 0.000 1.340 182 I HN 0.413 nan 8.210 nan 0.000 0.455 183 S N 6.515 122.348 115.700 0.223 0.000 2.478 183 S HA 0.680 5.150 4.470 0.001 0.000 0.312 183 S C -0.924 173.768 174.600 0.153 0.000 1.094 183 S CA -0.459 57.819 58.200 0.130 0.000 1.081 183 S CB 1.584 64.868 63.200 0.139 0.000 1.007 183 S HN 0.372 nan 8.310 nan 0.000 0.475 184 L N 3.350 124.650 121.223 0.128 0.000 2.431 184 L HA 0.696 5.037 4.340 0.001 0.000 0.266 184 L C -0.793 176.201 176.870 0.206 0.000 0.978 184 L CA -0.572 54.389 54.840 0.202 0.000 0.822 184 L CB 1.823 44.006 42.059 0.208 0.000 1.310 184 L HN 0.560 nan 8.230 nan 0.000 0.409 185 R N 3.179 123.798 120.500 0.198 0.000 2.368 185 R HA 0.601 4.942 4.340 0.001 0.000 0.302 185 R C -2.006 174.460 176.300 0.278 0.000 1.002 185 R CA -0.195 56.027 56.100 0.202 0.000 0.929 185 R CB 0.874 31.246 30.300 0.121 0.000 1.073 185 R HN 0.654 nan 8.270 nan 0.000 0.464 186 Y N 2.952 123.352 120.300 0.166 0.000 2.358 186 Y HA 0.200 4.751 4.550 0.000 0.000 0.324 186 Y C -1.030 174.961 175.900 0.152 0.000 1.123 186 Y CA -0.862 57.299 58.100 0.103 0.000 1.067 186 Y CB 1.363 39.806 38.460 -0.027 0.000 1.230 186 Y HN 0.819 nan 8.280 nan 0.000 0.429 187 E N 4.283 124.149 120.200 -0.558 0.000 2.252 187 E HA -0.223 4.127 4.350 0.001 0.000 0.218 187 E C 1.110 177.645 176.600 -0.108 0.000 1.253 187 E CA 1.572 57.734 56.400 -0.395 0.000 0.705 187 E CB -1.430 27.953 29.700 -0.529 0.000 1.172 187 E HN 1.425 nan 8.360 nan 0.000 0.369 188 G N -0.447 108.311 108.800 -0.070 0.000 2.189 188 G HA2 -0.402 3.558 3.960 0.001 0.000 0.267 188 G HA3 -0.402 3.558 3.960 0.001 0.000 0.267 188 G C 0.410 175.308 174.900 -0.004 0.000 0.975 188 G CA 1.025 46.110 45.100 -0.026 0.000 0.644 188 G HN 0.399 nan 8.290 nan 0.000 0.537 189 R N -0.660 119.862 120.500 0.036 0.000 2.778 189 R HA 0.714 5.055 4.340 0.001 0.000 0.277 189 R C -0.432 175.865 176.300 -0.005 0.000 0.977 189 R CA -0.598 55.485 56.100 -0.027 0.000 0.950 189 R CB 1.822 32.054 30.300 -0.113 0.000 1.165 189 R HN 0.208 nan 8.270 nan 0.000 0.474 190 V N 4.657 124.482 119.914 -0.149 0.000 2.398 190 V HA 0.403 4.524 4.120 0.001 0.000 0.286 190 V C -0.980 174.860 176.094 -0.423 0.000 1.026 190 V CA -0.587 61.615 62.300 -0.164 0.000 0.868 190 V CB 1.100 32.816 31.823 -0.179 0.000 0.982 190 V HN 0.620 nan 8.190 nan 0.000 0.443 191 Y N 3.526 123.643 120.300 -0.305 0.000 2.342 191 Y HA 0.564 5.114 4.550 0.000 0.000 0.334 191 Y C 0.552 176.083 175.900 -0.615 0.000 1.067 191 Y CA -0.608 57.256 58.100 -0.395 0.000 1.128 191 Y CB 1.141 39.474 38.460 -0.213 0.000 1.200 191 Y HN 0.559 nan 8.280 nan 0.000 0.464 192 H N 3.442 122.332 119.070 -0.300 0.000 2.505 192 H HA 0.330 4.887 4.556 0.000 0.000 0.338 192 H C -1.503 173.578 175.328 -0.411 0.000 1.057 192 H CA -0.843 55.075 56.048 -0.217 0.000 1.202 192 H CB 1.331 31.023 29.762 -0.118 0.000 1.466 192 H HN 0.660 nan 8.280 nan 0.000 0.499 193 Y N 1.021 121.392 120.300 0.119 0.000 2.350 193 Y HA 0.263 4.813 4.550 0.001 0.000 0.338 193 Y C 0.724 176.636 175.900 0.021 0.000 0.961 193 Y CA -0.874 57.251 58.100 0.043 0.000 1.100 193 Y CB 1.782 40.226 38.460 -0.027 0.000 1.179 193 Y HN 0.442 nan 8.280 nan 0.000 0.454 194 R N 3.328 123.906 120.500 0.130 0.000 2.490 194 R HA 0.480 4.820 4.340 0.001 0.000 0.280 194 R C -1.054 175.256 176.300 0.016 0.000 1.077 194 R CA -0.242 55.893 56.100 0.058 0.000 1.065 194 R CB 0.430 30.741 30.300 0.018 0.000 1.003 194 R HN 0.778 nan 8.270 nan 0.000 0.470 195 I N 4.847 125.413 120.570 -0.006 0.000 2.312 195 I HA 0.132 4.303 4.170 0.001 0.000 0.291 195 I C -0.074 175.957 176.117 -0.143 0.000 1.031 195 I CA -0.562 60.701 61.300 -0.062 0.000 1.293 195 I CB 1.096 39.097 38.000 0.002 0.000 1.403 195 I HN 0.617 nan 8.210 nan 0.000 0.484 196 N N 4.661 123.148 118.700 -0.355 0.000 2.493 196 N HA 0.385 5.126 4.740 0.001 0.000 0.275 196 N C -0.522 174.749 175.510 -0.398 0.000 1.186 196 N CA -0.260 52.493 53.050 -0.495 0.000 0.978 196 N CB 1.620 39.510 38.487 -0.996 0.000 1.184 196 N HN 0.436 nan 8.380 nan 0.000 0.487 197 T N 0.340 114.798 114.554 -0.160 0.000 2.812 197 T HA 0.544 4.894 4.350 0.001 0.000 0.282 197 T C 0.129 174.912 174.700 0.137 0.000 0.990 197 T CA -0.650 61.462 62.100 0.021 0.000 0.960 197 T CB 1.624 70.509 68.868 0.029 0.000 0.948 197 T HN 0.585 nan 8.240 nan 0.000 0.438 198 A N 1.968 124.933 122.820 0.241 0.000 2.259 198 A HA 0.564 4.884 4.320 0.001 0.000 0.278 198 A C 1.776 179.421 177.584 0.102 0.000 1.107 198 A CA -0.038 52.124 52.037 0.209 0.000 0.828 198 A CB -0.012 19.083 19.000 0.158 0.000 1.111 198 A HN 0.974 nan 8.150 nan 0.000 0.498 199 S N -0.111 115.631 115.700 0.070 0.000 2.419 199 S HA -0.174 4.296 4.470 0.001 0.000 0.235 199 S C 0.855 175.476 174.600 0.035 0.000 1.019 199 S CA 1.550 59.776 58.200 0.044 0.000 0.982 199 S CB -0.403 62.814 63.200 0.029 0.000 0.789 199 S HN 0.827 nan 8.310 nan 0.000 0.490 200 D N 0.087 120.506 120.400 0.032 0.000 2.342 200 D HA 0.273 4.913 4.640 0.001 0.000 0.221 200 D C 1.353 177.674 176.300 0.035 0.000 1.101 200 D CA 0.486 54.501 54.000 0.024 0.000 0.837 200 D CB -0.389 40.416 40.800 0.009 0.000 0.938 200 D HN 0.569 nan 8.370 nan 0.000 0.508 201 G N 0.529 109.360 108.800 0.051 0.000 2.225 201 G HA2 -0.315 3.645 3.960 0.001 0.000 0.254 201 G HA3 -0.315 3.645 3.960 0.001 0.000 0.254 201 G C 0.304 175.251 174.900 0.079 0.000 0.988 201 G CA 0.151 45.287 45.100 0.059 0.000 0.625 201 G HN 0.458 nan 8.290 nan 0.000 0.527 202 K N -0.011 120.439 120.400 0.084 0.000 2.380 202 K HA 0.462 4.782 4.320 0.001 0.000 0.267 202 K C 0.012 176.724 176.600 0.187 0.000 0.990 202 K CA -0.075 56.276 56.287 0.107 0.000 0.946 202 K CB 0.500 33.031 32.500 0.051 0.000 0.937 202 K HN 0.142 nan 8.250 nan 0.000 0.491 203 L N 2.884 124.233 121.223 0.209 0.000 2.325 203 L HA 0.495 4.835 4.340 0.001 0.000 0.278 203 L C -0.667 176.412 176.870 0.349 0.000 1.023 203 L CA -0.516 54.451 54.840 0.212 0.000 0.811 203 L CB 0.642 42.792 42.059 0.152 0.000 1.249 203 L HN 0.565 nan 8.230 nan 0.000 0.431 204 Y N -0.418 119.949 120.300 0.112 0.000 2.624 204 Y HA 0.656 5.207 4.550 0.000 0.000 0.334 204 Y C -0.562 175.394 175.900 0.094 0.000 1.155 204 Y CA -1.141 57.039 58.100 0.133 0.000 1.046 204 Y CB 0.677 39.173 38.460 0.061 0.000 1.316 204 Y HN 0.137 nan 8.280 nan 0.000 0.457 205 V N 0.192 120.236 119.914 0.216 0.000 2.690 205 V HA 0.158 4.278 4.120 0.001 0.000 0.240 205 V C 0.298 176.526 176.094 0.224 0.000 1.078 205 V CA 1.005 63.333 62.300 0.048 0.000 1.102 205 V CB 0.484 32.203 31.823 -0.175 0.000 0.800 205 V HN 0.755 nan 8.190 nan 0.000 0.479 206 S N 0.155 116.043 115.700 0.314 0.000 2.442 206 S HA 0.248 4.718 4.470 0.001 0.000 0.297 206 S C 1.133 175.864 174.600 0.218 0.000 1.131 206 S CA 0.091 58.445 58.200 0.256 0.000 1.092 206 S CB 1.537 64.846 63.200 0.181 0.000 0.998 206 S HN 0.335 nan 8.310 nan 0.000 0.478 207 S N 2.335 118.084 115.700 0.082 0.000 2.420 207 S HA -0.173 4.297 4.470 0.001 0.000 0.237 207 S C 1.913 176.331 174.600 -0.303 0.000 1.023 207 S CA 1.747 59.735 58.200 -0.352 0.000 0.991 207 S CB -0.219 62.849 63.200 -0.220 0.000 0.792 207 S HN 0.823 nan 8.310 nan 0.000 0.488 208 E N -0.036 120.080 120.200 -0.140 0.000 2.418 208 E HA 0.039 4.389 4.350 0.001 0.000 0.197 208 E C -0.119 176.369 176.600 -0.188 0.000 1.026 208 E CA 0.329 56.644 56.400 -0.141 0.000 0.862 208 E CB -0.107 29.549 29.700 -0.073 0.000 0.799 208 E HN 0.355 nan 8.360 nan 0.000 0.518 209 S N 1.045 116.638 115.700 -0.179 0.000 2.539 209 S HA 0.390 4.860 4.470 0.001 0.000 0.235 209 S C -0.642 173.705 174.600 -0.421 0.000 1.326 209 S CA -0.756 57.248 58.200 -0.327 0.000 1.183 209 S CB 1.104 64.201 63.200 -0.171 0.000 1.073 209 S HN 0.108 nan 8.310 nan 0.000 0.480 210 R N 1.567 121.662 120.500 -0.674 0.000 2.604 210 R HA 0.728 5.068 4.340 0.001 0.000 0.287 210 R C -1.249 174.487 176.300 -0.939 0.000 0.970 210 R CA -0.513 55.282 56.100 -0.508 0.000 0.946 210 R CB 1.230 31.352 30.300 -0.296 0.000 1.127 210 R HN 0.384 nan 8.270 nan 0.000 0.473 211 F N -0.140 119.818 119.950 0.014 0.000 2.603 211 F HA 0.304 4.832 4.527 0.000 0.000 0.317 211 F C 1.065 176.878 175.800 0.021 0.000 1.066 211 F CA -0.967 57.031 58.000 -0.003 0.000 0.941 211 F CB 1.652 40.645 39.000 -0.012 0.000 1.291 211 F HN 0.390 nan 8.300 nan 0.000 0.472 212 N N -0.632 118.180 118.700 0.187 0.000 2.270 212 N HA -0.028 4.712 4.740 0.001 0.000 0.181 212 N C 0.156 175.740 175.510 0.123 0.000 1.016 212 N CA 1.254 54.376 53.050 0.120 0.000 0.870 212 N CB 0.162 38.703 38.487 0.089 0.000 0.979 212 N HN 0.728 nan 8.380 nan 0.000 0.431 213 T N -3.707 110.933 114.554 0.143 0.000 2.901 213 T HA 0.303 4.653 4.350 0.001 0.000 0.293 213 T C 0.913 175.658 174.700 0.075 0.000 1.084 213 T CA -0.829 61.331 62.100 0.099 0.000 1.008 213 T CB 1.120 70.036 68.868 0.081 0.000 1.170 213 T HN -0.132 nan 8.240 nan 0.000 0.509 214 L N 0.988 122.248 121.223 0.062 0.000 2.017 214 L HA -0.007 4.334 4.340 0.001 0.000 0.208 214 L C 2.969 179.782 176.870 -0.094 0.000 1.073 214 L CA 2.146 57.009 54.840 0.038 0.000 0.745 214 L CB -0.969 41.168 42.059 0.130 0.000 0.894 214 L HN 1.007 nan 8.230 nan 0.000 0.432 215 A N -0.307 122.473 122.820 -0.067 0.000 1.908 215 A HA -0.266 4.054 4.320 0.001 0.000 0.218 215 A C 1.993 179.243 177.584 -0.556 0.000 1.181 215 A CA 1.889 53.747 52.037 -0.298 0.000 0.627 215 A CB -0.499 18.415 19.000 -0.144 0.000 0.818 215 A HN 0.556 nan 8.150 nan 0.000 0.445 216 E N -0.863 119.181 120.200 -0.260 0.000 2.110 216 E HA -0.169 4.182 4.350 0.001 0.000 0.193 216 E C 1.921 178.115 176.600 -0.677 0.000 0.988 216 E CA 1.115 57.352 56.400 -0.271 0.000 0.804 216 E CB -0.233 29.458 29.700 -0.015 0.000 0.745 216 E HN 0.524 nan 8.360 nan 0.000 0.458 217 L N 0.555 121.435 121.223 -0.572 0.000 2.017 217 L HA -0.151 4.190 4.340 0.001 0.000 0.208 217 L C 2.168 178.773 176.870 -0.441 0.000 1.073 217 L CA 1.409 55.881 54.840 -0.614 0.000 0.745 217 L CB -0.324 41.687 42.059 -0.081 0.000 0.894 217 L HN -0.050 nan 8.230 nan 0.000 0.432 218 V N -0.422 119.183 119.914 -0.514 0.000 2.343 218 V HA -0.333 3.787 4.120 0.001 0.000 0.247 218 V C 2.389 178.229 176.094 -0.423 0.000 1.051 218 V CA 2.193 64.125 62.300 -0.613 0.000 1.036 218 V CB -0.929 30.176 31.823 -1.196 0.000 0.654 218 V HN 0.619 nan 8.190 nan 0.000 0.451 219 H N -1.384 117.467 119.070 -0.364 0.000 2.387 219 H HA -0.220 4.336 4.556 0.000 0.000 0.299 219 H C 2.393 177.546 175.328 -0.292 0.000 1.090 219 H CA 1.634 57.528 56.048 -0.257 0.000 1.332 219 H CB 0.015 29.683 29.762 -0.156 0.000 1.386 219 H HN 0.571 nan 8.280 nan 0.000 0.516 220 H N 0.235 119.064 119.070 -0.402 0.000 2.326 220 H HA -0.112 4.444 4.556 0.000 0.000 0.301 220 H C 1.842 176.905 175.328 -0.442 0.000 1.081 220 H CA 1.582 57.350 56.048 -0.466 0.000 1.334 220 H CB -0.097 29.188 29.762 -0.796 0.000 1.385 220 H HN 0.391 nan 8.280 nan 0.000 0.504 221 H N -0.681 118.138 119.070 -0.419 0.000 2.555 221 H HA 0.087 4.643 4.556 0.001 0.000 0.269 221 H C 1.746 176.796 175.328 -0.463 0.000 0.988 221 H CA 0.897 56.665 56.048 -0.467 0.000 1.178 221 H CB 0.319 29.840 29.762 -0.400 0.000 1.373 221 H HN 0.368 nan 8.280 nan 0.000 0.588 222 S N -0.198 115.314 115.700 -0.312 0.000 2.489 222 S HA -0.073 4.397 4.470 0.001 0.000 0.228 222 S C 2.222 176.754 174.600 -0.113 0.000 0.995 222 S CA 1.230 59.296 58.200 -0.223 0.000 0.934 222 S CB 0.154 63.264 63.200 -0.150 0.000 0.771 222 S HN 0.685 nan 8.310 nan 0.000 0.522 223 T N -1.040 113.385 114.554 -0.216 0.000 3.018 223 T HA 0.287 4.638 4.350 0.001 0.000 0.246 223 T C 0.413 174.986 174.700 -0.211 0.000 1.026 223 T CA 0.281 62.285 62.100 -0.160 0.000 1.081 223 T CB -0.126 68.642 68.868 -0.167 0.000 0.970 223 T HN 0.189 nan 8.240 nan 0.000 0.475 224 V N -1.010 118.689 119.914 -0.358 0.000 2.760 224 V HA 0.935 5.056 4.120 0.001 0.000 0.309 224 V C 1.290 177.191 176.094 -0.323 0.000 1.077 224 V CA -0.838 61.271 62.300 -0.318 0.000 0.910 224 V CB 1.029 32.672 31.823 -0.301 0.000 1.008 224 V HN 0.226 nan 8.190 nan 0.000 0.424 225 A N 2.103 124.783 122.820 -0.233 0.000 1.902 225 A HA -0.071 4.249 4.320 0.001 0.000 0.217 225 A C 1.330 178.888 177.584 -0.043 0.000 1.181 225 A CA 1.728 53.651 52.037 -0.189 0.000 0.623 225 A CB -0.895 17.963 19.000 -0.236 0.000 0.818 225 A HN 1.771 nan 8.150 nan 0.000 0.443 226 D N -2.479 117.887 120.400 -0.057 0.000 2.720 226 D HA -0.073 4.567 4.640 0.001 0.000 0.229 226 D C 0.898 177.266 176.300 0.113 0.000 1.198 226 D CA 2.007 56.036 54.000 0.049 0.000 0.639 226 D CB -1.378 39.477 40.800 0.091 0.000 1.003 226 D HN 1.337 nan 8.370 nan 0.000 0.411 227 G N -1.435 107.360 108.800 -0.009 0.000 2.307 227 G HA2 -0.222 3.739 3.960 0.001 0.000 0.210 227 G HA3 -0.222 3.739 3.960 0.001 0.000 0.210 227 G C 0.447 175.245 174.900 -0.170 0.000 1.005 227 G CA -0.013 45.062 45.100 -0.040 0.000 0.634 227 G HN 0.505 nan 8.290 nan 0.000 0.496 228 L N 0.854 121.887 121.223 -0.317 0.000 2.421 228 L HA 0.535 4.876 4.340 0.001 0.000 0.263 228 L C 2.026 178.690 176.870 -0.344 0.000 1.122 228 L CA -0.629 53.881 54.840 -0.550 0.000 0.804 228 L CB 0.636 42.265 42.059 -0.716 0.000 1.150 228 L HN 0.100 nan 8.230 nan 0.000 0.457 229 I N -0.094 120.284 120.570 -0.319 0.000 2.335 229 I HA -0.156 4.015 4.170 0.001 0.000 0.251 229 I C 0.980 176.733 176.117 -0.606 0.000 1.129 229 I CA 1.659 62.666 61.300 -0.489 0.000 1.402 229 I CB 0.143 37.640 38.000 -0.839 0.000 1.069 229 I HN 0.756 nan 8.210 nan 0.000 0.424 230 T N -2.274 111.967 114.554 -0.522 0.000 2.665 230 T HA 0.369 4.719 4.350 0.001 0.000 0.303 230 T C -0.603 173.844 174.700 -0.421 0.000 1.334 230 T CA -0.116 61.688 62.100 -0.492 0.000 1.011 230 T CB 0.584 69.117 68.868 -0.558 0.000 1.573 230 T HN 0.166 nan 8.240 nan 0.000 0.492 231 T N 1.450 115.726 114.554 -0.463 0.000 2.868 231 T HA 0.595 4.945 4.350 0.001 0.000 0.292 231 T C 0.251 174.609 174.700 -0.571 0.000 1.028 231 T CA -0.726 61.053 62.100 -0.535 0.000 1.059 231 T CB 0.116 68.557 68.868 -0.711 0.000 0.991 231 T HN 0.478 nan 8.240 nan 0.000 0.531 232 L N 2.408 123.268 121.223 -0.605 0.000 2.302 232 L HA 0.310 4.650 4.340 0.001 0.000 0.285 232 L C 1.048 177.601 176.870 -0.528 0.000 1.090 232 L CA -0.363 53.916 54.840 -0.934 0.000 0.866 232 L CB -0.225 40.864 42.059 -1.616 0.000 1.244 232 L HN 0.872 nan 8.230 nan 0.000 0.435 233 H N 1.784 120.608 119.070 -0.410 0.000 2.800 233 H HA 0.185 4.741 4.556 0.001 0.000 0.257 233 H C -0.474 174.523 175.328 -0.552 0.000 0.967 233 H CA -0.053 55.657 56.048 -0.562 0.000 1.192 233 H CB 1.024 30.195 29.762 -0.985 0.000 1.441 233 H HN 0.399 nan 8.280 nan 0.000 0.461 234 Y N 1.285 121.867 120.300 0.471 0.000 2.376 234 Y HA 0.298 4.849 4.550 0.000 0.000 0.326 234 Y C -2.570 173.437 175.900 0.178 0.000 0.970 234 Y CA -2.930 55.349 58.100 0.299 0.000 1.248 234 Y CB 1.279 39.837 38.460 0.163 0.000 1.117 234 Y HN -0.021 nan 8.280 nan 0.000 0.476 235 P HA -0.017 nan 4.420 nan 0.000 0.265 235 P C -0.371 176.904 177.300 -0.042 0.000 1.193 235 P CA 0.124 63.090 63.100 -0.223 0.000 0.765 235 P CB 0.693 32.415 31.700 0.036 0.000 0.823 236 A N 5.913 128.676 122.820 -0.094 0.000 2.492 236 A HA 0.327 4.647 4.320 0.001 0.000 0.254 236 A C -1.904 175.775 177.584 0.158 0.000 1.091 236 A CA -0.821 51.219 52.037 0.005 0.000 0.768 236 A CB -1.066 17.848 19.000 -0.144 0.000 1.028 236 A HN 0.409 nan 8.150 nan 0.000 0.498 253 K N 0.611 120.960 120.400 -0.085 0.000 2.585 253 K HA -0.051 4.269 4.320 0.001 0.000 0.194 253 K C 1.477 177.982 176.600 -0.159 0.000 1.037 253 K CA 0.411 56.593 56.287 -0.175 0.000 0.964 253 K CB 0.076 32.389 32.500 -0.313 0.000 0.787 253 K HN 0.546 nan 8.250 nan 0.000 0.488 254 W N 1.894 123.232 121.300 0.064 0.000 2.453 254 W HA -0.022 4.638 4.660 0.000 0.000 0.289 254 W C 0.919 177.487 176.519 0.082 0.000 1.215 254 W CA -0.322 57.068 57.345 0.074 0.000 1.297 254 W CB 0.092 29.575 29.460 0.039 0.000 1.113 254 W HN -0.121 nan 8.180 nan 0.000 0.551 255 E N 1.205 121.563 120.200 0.263 0.000 2.442 255 E HA 0.096 4.446 4.350 0.001 0.000 0.262 255 E C -0.195 176.504 176.600 0.165 0.000 1.004 255 E CA 0.482 56.980 56.400 0.162 0.000 0.928 255 E CB 0.509 30.268 29.700 0.099 0.000 0.937 255 E HN 0.076 nan 8.360 nan 0.000 0.446 256 M N -0.356 119.315 119.600 0.119 0.000 2.378 256 M HA 0.404 4.884 4.480 0.001 0.000 0.289 256 M C -0.465 175.863 176.300 0.047 0.000 1.136 256 M CA -0.614 54.765 55.300 0.131 0.000 0.917 256 M CB 1.756 34.435 32.600 0.132 0.000 1.669 256 M HN 0.086 nan 8.290 nan 0.000 0.461 257 E N 2.372 122.622 120.200 0.083 0.000 2.366 257 E HA 0.098 4.449 4.350 0.001 0.000 0.266 257 E C 0.756 177.359 176.600 0.005 0.000 1.015 257 E CA -0.090 56.338 56.400 0.046 0.000 0.906 257 E CB 0.823 30.567 29.700 0.074 0.000 0.979 257 E HN 0.767 nan 8.360 nan 0.000 0.443 258 R N 3.170 123.645 120.500 -0.041 0.000 2.377 258 R HA -0.091 4.249 4.340 0.001 0.000 0.207 258 R C 0.738 177.020 176.300 -0.031 0.000 1.075 258 R CA 1.528 57.583 56.100 -0.075 0.000 1.035 258 R CB -0.389 29.816 30.300 -0.159 0.000 0.857 258 R HN 0.463 nan 8.270 nan 0.000 0.475 259 T N -2.681 111.897 114.554 0.040 0.000 3.496 259 T HA 0.049 4.399 4.350 0.001 0.000 0.253 259 T C 0.439 175.197 174.700 0.098 0.000 1.134 259 T CA 0.192 62.358 62.100 0.109 0.000 0.993 259 T CB 0.184 69.194 68.868 0.235 0.000 1.018 259 T HN 0.130 nan 8.240 nan 0.000 0.571 260 D N -0.081 120.332 120.400 0.020 0.000 2.516 260 D HA 0.243 4.884 4.640 0.001 0.000 0.241 260 D C -0.351 175.930 176.300 -0.032 0.000 1.246 260 D CA -0.222 53.819 54.000 0.068 0.000 0.808 260 D CB 0.764 41.704 40.800 0.233 0.000 1.147 260 D HN 0.340 nan 8.370 nan 0.000 0.527 261 I N 1.643 122.146 120.570 -0.112 0.000 2.378 261 I HA 0.240 4.410 4.170 0.001 0.000 0.291 261 I C 0.146 176.215 176.117 -0.079 0.000 0.992 261 I CA -0.101 61.134 61.300 -0.108 0.000 1.154 261 I CB 1.608 39.550 38.000 -0.096 0.000 1.315 261 I HN -0.345 nan 8.210 nan 0.000 0.448 262 T N 7.035 121.549 114.554 -0.067 0.000 2.743 262 T HA 0.437 4.787 4.350 0.001 0.000 0.292 262 T C 0.405 175.059 174.700 -0.078 0.000 0.972 262 T CA -0.557 61.499 62.100 -0.075 0.000 0.967 262 T CB 0.761 69.598 68.868 -0.053 0.000 0.926 262 T HN 0.257 nan 8.240 nan 0.000 0.459 263 M N 3.697 123.238 119.600 -0.098 0.000 2.211 263 M HA 0.402 4.883 4.480 0.001 0.000 0.356 263 M C 0.555 176.814 176.300 -0.068 0.000 1.216 263 M CA 0.022 55.246 55.300 -0.126 0.000 1.134 263 M CB 0.921 33.384 32.600 -0.229 0.000 1.564 263 M HN 0.555 nan 8.290 nan 0.000 0.463 264 K N 0.398 120.793 120.400 -0.008 0.000 1.932 264 K HA 0.377 4.697 4.320 0.001 0.000 0.262 264 K C -0.007 176.692 176.600 0.165 0.000 0.987 264 K CA -0.836 55.481 56.287 0.050 0.000 1.217 264 K CB 0.347 32.861 32.500 0.023 0.000 2.659 264 K HN 0.557 nan 8.250 nan 0.000 0.982 265 H N 2.216 121.333 119.070 0.079 0.000 2.615 265 H HA 0.053 4.610 4.556 0.001 0.000 0.363 265 H C -0.414 174.962 175.328 0.080 0.000 1.148 265 H CA 0.529 56.637 56.048 0.100 0.000 1.401 265 H CB 1.132 30.913 29.762 0.032 0.000 1.461 265 H HN 0.281 nan 8.280 nan 0.000 0.588 266 K N 3.256 123.442 120.400 -0.357 0.000 2.319 266 K HA 0.149 4.469 4.320 0.001 0.000 0.265 266 K C -0.695 175.824 176.600 -0.135 0.000 1.000 266 K CA -0.275 55.651 56.287 -0.600 0.000 0.943 266 K CB 0.426 32.495 32.500 -0.718 0.000 0.950 266 K HN 0.430 nan 8.250 nan 0.000 0.485 267 L N 2.331 123.472 121.223 -0.138 0.000 2.325 267 L HA 0.362 4.702 4.340 0.001 0.000 0.278 267 L C 0.976 177.923 176.870 0.128 0.000 1.023 267 L CA -0.153 54.723 54.840 0.059 0.000 0.811 267 L CB 1.754 43.867 42.059 0.090 0.000 1.249 267 L HN 1.081 nan 8.230 nan 0.000 0.431 268 G N 1.443 110.356 108.800 0.188 0.000 2.153 268 G HA2 -0.191 3.770 3.960 0.001 0.000 0.252 268 G HA3 -0.191 3.770 3.960 0.001 0.000 0.252 268 G C 0.888 175.821 174.900 0.056 0.000 0.994 268 G CA 0.455 45.690 45.100 0.226 0.000 0.698 268 G HN 1.400 nan 8.290 nan 0.000 0.521 269 G N -1.031 107.796 108.800 0.045 0.000 2.258 269 G HA2 0.235 4.196 3.960 0.001 0.000 0.274 269 G HA3 0.235 4.196 3.960 0.001 0.000 0.274 269 G C 1.957 176.833 174.900 -0.040 0.000 1.021 269 G CA 1.040 46.146 45.100 0.010 0.000 0.798 269 G HN 2.620 nan 8.290 nan 0.000 0.507 270 G N -1.110 107.652 108.800 -0.064 0.000 2.195 270 G HA2 -0.271 3.689 3.960 0.001 0.000 0.246 270 G HA3 -0.271 3.689 3.960 0.001 0.000 0.246 270 G C 1.193 176.012 174.900 -0.135 0.000 0.984 270 G CA 1.219 46.266 45.100 -0.089 0.000 0.633 270 G HN 1.825 nan 8.290 nan 0.000 0.525 271 Q N -0.755 118.902 119.800 -0.239 0.000 2.437 271 Q HA 0.078 4.418 4.340 0.001 0.000 0.210 271 Q C 1.647 177.326 176.000 -0.534 0.000 0.972 271 Q CA 1.472 57.028 55.803 -0.412 0.000 0.903 271 Q CB -0.251 28.144 28.738 -0.571 0.000 0.967 271 Q HN 0.670 nan 8.270 nan 0.000 0.486 272 Y N 0.243 120.481 120.300 -0.103 0.000 2.531 272 Y HA 0.405 4.955 4.550 0.000 0.000 0.249 272 Y C 1.237 177.035 175.900 -0.170 0.000 1.168 272 Y CA -0.115 57.885 58.100 -0.167 0.000 1.226 272 Y CB 1.112 39.490 38.460 -0.136 0.000 1.177 272 Y HN 0.327 nan 8.280 nan 0.000 0.527 273 G N 0.731 109.509 108.800 -0.036 0.000 2.527 273 G HA2 -0.235 3.726 3.960 0.001 0.000 0.227 273 G HA3 -0.235 3.726 3.960 0.001 0.000 0.227 273 G C -0.401 174.485 174.900 -0.023 0.000 1.291 273 G CA -0.690 44.394 45.100 -0.026 0.000 0.904 273 G HN 0.113 nan 8.290 nan 0.000 0.577 274 E N 0.737 120.956 120.200 0.032 0.000 2.222 274 E HA 0.386 4.736 4.350 0.001 0.000 0.312 274 E C 0.020 176.689 176.600 0.115 0.000 1.263 274 E CA 0.160 56.620 56.400 0.101 0.000 1.356 274 E CB 0.299 30.115 29.700 0.194 0.000 1.180 274 E HN 0.494 nan 8.360 nan 0.000 0.494 275 V N 2.803 122.651 119.914 -0.110 0.000 2.448 275 V HA 0.324 4.444 4.120 0.001 0.000 0.295 275 V C -0.726 175.194 176.094 -0.288 0.000 1.025 275 V CA -0.752 61.515 62.300 -0.055 0.000 0.859 275 V CB 0.690 32.501 31.823 -0.020 0.000 0.988 275 V HN 0.275 nan 8.190 nan 0.000 0.431 276 Y N 1.604 121.880 120.300 -0.040 0.000 2.485 276 Y HA 0.487 5.037 4.550 0.000 0.000 0.345 276 Y C 0.308 176.182 175.900 -0.042 0.000 0.998 276 Y CA -1.118 56.952 58.100 -0.049 0.000 1.059 276 Y CB 1.522 39.914 38.460 -0.112 0.000 1.234 276 Y HN 0.668 nan 8.280 nan 0.000 0.461 277 E N 0.946 121.206 120.200 0.099 0.000 2.354 277 E HA 0.568 4.918 4.350 0.001 0.000 0.269 277 E C -0.358 176.201 176.600 -0.068 0.000 1.036 277 E CA -0.177 56.188 56.400 -0.057 0.000 0.876 277 E CB 0.713 30.313 29.700 -0.168 0.000 1.009 277 E HN 0.882 nan 8.360 nan 0.000 0.416 278 G N 1.317 110.036 108.800 -0.136 0.000 2.695 278 G HA2 0.495 4.455 3.960 0.001 0.000 0.290 278 G HA3 0.495 4.455 3.960 0.001 0.000 0.290 278 G C -1.541 173.311 174.900 -0.081 0.000 1.410 278 G CA -0.598 44.444 45.100 -0.096 0.000 0.844 278 G HN 0.457 nan 8.290 nan 0.000 0.478 279 V N 0.467 120.368 119.914 -0.023 0.000 2.540 279 V HA 0.460 4.581 4.120 0.001 0.000 0.302 279 V C -1.044 175.148 176.094 0.164 0.000 1.035 279 V CA -0.800 61.532 62.300 0.053 0.000 0.873 279 V CB 2.096 33.941 31.823 0.037 0.000 0.992 279 V HN 0.711 nan 8.190 nan 0.000 0.428 280 W N 5.230 126.565 121.300 0.060 0.000 2.292 280 W HA 0.371 5.032 4.660 0.000 0.000 0.352 280 W C 0.954 177.584 176.519 0.186 0.000 0.962 280 W CA -1.352 56.080 57.345 0.145 0.000 1.496 280 W CB 0.736 30.314 29.460 0.197 0.000 1.381 280 W HN 0.780 nan 8.180 nan 0.000 0.363 281 K N 3.994 124.660 120.400 0.443 0.000 2.044 281 K HA -0.339 3.982 4.320 0.001 0.000 0.224 281 K C 2.064 178.799 176.600 0.225 0.000 1.056 281 K CA 2.770 59.223 56.287 0.276 0.000 0.962 281 K CB -0.395 32.233 32.500 0.213 0.000 0.730 281 K HN 0.412 nan 8.250 nan 0.000 0.453 282 K N -1.366 119.166 120.400 0.220 0.000 2.259 282 K HA -0.241 4.080 4.320 0.001 0.000 0.206 282 K C 0.710 177.001 176.600 -0.515 0.000 1.044 282 K CA 2.092 58.237 56.287 -0.237 0.000 0.931 282 K CB -0.129 32.081 32.500 -0.484 0.000 0.726 282 K HN 0.447 nan 8.250 nan 0.000 0.467 283 Y N -1.772 118.472 120.300 -0.094 0.000 2.563 283 Y HA 0.316 4.866 4.550 0.000 0.000 0.250 283 Y C 0.543 176.429 175.900 -0.024 0.000 1.126 283 Y CA -0.293 57.740 58.100 -0.111 0.000 1.231 283 Y CB 0.535 38.857 38.460 -0.231 0.000 1.288 283 Y HN -0.095 nan 8.280 nan 0.000 0.537 284 S N 0.628 116.441 115.700 0.187 0.000 3.402 284 S HA -0.228 4.242 4.470 0.001 0.000 0.329 284 S C 0.016 174.695 174.600 0.132 0.000 1.194 284 S CA 0.570 58.852 58.200 0.137 0.000 0.951 284 S CB -1.514 61.735 63.200 0.082 0.000 0.975 284 S HN 0.405 nan 8.310 nan 0.000 0.574 285 L N 2.524 123.857 121.223 0.185 0.000 2.319 285 L HA 0.420 4.760 4.340 0.001 0.000 0.280 285 L C 0.505 177.447 176.870 0.119 0.000 1.099 285 L CA 0.564 55.475 54.840 0.120 0.000 0.828 285 L CB 0.795 42.876 42.059 0.037 0.000 1.150 285 L HN 0.131 nan 8.230 nan 0.000 0.442 286 T N 5.337 119.921 114.554 0.050 0.000 2.884 286 T HA 0.546 4.896 4.350 0.001 0.000 0.298 286 T C -0.125 174.588 174.700 0.022 0.000 0.998 286 T CA 0.037 62.111 62.100 -0.044 0.000 1.124 286 T CB 0.757 69.525 68.868 -0.167 0.000 0.931 286 T HN 0.621 nan 8.240 nan 0.000 0.531 287 V N -0.375 119.529 119.914 -0.018 0.000 3.182 287 V HA 1.022 5.143 4.120 0.001 0.000 0.308 287 V C -0.794 175.349 176.094 0.082 0.000 1.240 287 V CA -1.622 60.741 62.300 0.105 0.000 1.063 287 V CB 1.629 33.540 31.823 0.146 0.000 1.076 287 V HN 0.974 nan 8.190 nan 0.000 0.446 288 A N 0.566 123.484 122.820 0.163 0.000 2.330 288 A HA 0.908 5.228 4.320 0.001 0.000 0.327 288 A C -0.835 176.778 177.584 0.048 0.000 1.155 288 A CA -0.692 51.435 52.037 0.150 0.000 0.803 288 A CB 1.584 20.695 19.000 0.184 0.000 1.208 288 A HN 1.474 nan 8.150 nan 0.000 0.477 289 V N 2.452 122.372 119.914 0.009 0.000 2.577 289 V HA 0.401 4.521 4.120 0.001 0.000 0.303 289 V C -0.105 175.986 176.094 -0.006 0.000 1.042 289 V CA -0.708 61.545 62.300 -0.079 0.000 0.872 289 V CB 1.739 33.381 31.823 -0.302 0.000 0.998 289 V HN 0.911 nan 8.190 nan 0.000 0.423 290 K N 2.582 123.010 120.400 0.048 0.000 2.281 290 K HA 0.518 4.839 4.320 0.001 0.000 0.272 290 K C -0.425 176.342 176.600 0.278 0.000 1.048 290 K CA -0.129 56.260 56.287 0.168 0.000 0.898 290 K CB 1.265 33.870 32.500 0.176 0.000 1.128 290 K HN 0.752 nan 8.250 nan 0.000 0.460 291 T N 4.521 119.185 114.554 0.184 0.000 2.794 291 T HA 0.252 4.602 4.350 0.001 0.000 0.280 291 T C -0.543 174.171 174.700 0.023 0.000 0.987 291 T CA -0.837 61.346 62.100 0.137 0.000 0.993 291 T CB 0.550 69.418 68.868 0.000 0.000 0.939 291 T HN 0.585 nan 8.240 nan 0.000 0.449 292 L N 5.344 126.373 121.223 -0.323 0.000 2.513 292 L HA 0.329 4.669 4.340 0.001 0.000 0.272 292 L C 0.533 177.242 176.870 -0.268 0.000 1.187 292 L CA 0.350 54.868 54.840 -0.536 0.000 0.895 292 L CB 0.131 41.566 42.059 -1.039 0.000 1.147 292 L HN 0.603 nan 8.230 nan 0.000 0.483 293 K N 4.106 124.433 120.400 -0.123 0.000 2.350 293 K HA -0.020 4.300 4.320 0.001 0.000 0.279 293 K C 1.039 177.616 176.600 -0.039 0.000 1.027 293 K CA 0.247 56.514 56.287 -0.034 0.000 0.969 293 K CB 0.798 33.308 32.500 0.016 0.000 0.954 293 K HN 0.852 nan 8.250 nan 0.000 0.474 294 E N 2.389 122.615 120.200 0.043 0.000 2.055 294 E HA -0.284 4.066 4.350 0.001 0.000 0.209 294 E C -0.145 176.465 176.600 0.016 0.000 1.036 294 E CA 1.715 58.165 56.400 0.083 0.000 0.849 294 E CB 0.134 29.929 29.700 0.158 0.000 0.767 294 E HN 0.519 nan 8.360 nan 0.000 0.461 295 D N -0.601 119.811 120.400 0.021 0.000 2.502 295 D HA 0.351 4.991 4.640 0.001 0.000 0.249 295 D C -0.828 175.476 176.300 0.007 0.000 1.092 295 D CA -0.050 53.953 54.000 0.004 0.000 0.839 295 D CB 1.810 42.612 40.800 0.004 0.000 1.264 295 D HN 0.199 nan 8.370 nan 0.000 0.511 296 T N 1.479 116.034 114.554 0.002 0.000 2.684 296 T HA 0.132 4.482 4.350 0.001 0.000 0.279 296 T C -0.820 173.889 174.700 0.015 0.000 1.997 296 T CA -0.636 61.471 62.100 0.012 0.000 0.938 296 T CB -0.012 68.868 68.868 0.019 0.000 2.162 296 T HN 0.313 nan 8.240 nan 0.000 0.423 297 M N 2.659 122.275 119.600 0.028 0.000 2.336 297 M HA 0.062 4.543 4.480 0.001 0.000 0.371 297 M C 0.714 177.040 176.300 0.042 0.000 1.542 297 M CA 0.798 56.120 55.300 0.036 0.000 0.959 297 M CB -0.600 32.030 32.600 0.051 0.000 2.033 297 M HN 0.548 nan 8.290 nan 0.000 0.472 298 E N 1.805 122.025 120.200 0.033 0.000 2.516 298 E HA -0.078 4.273 4.350 0.001 0.000 0.270 298 E C 1.156 177.797 176.600 0.068 0.000 1.130 298 E CA -0.291 56.128 56.400 0.032 0.000 1.023 298 E CB 0.756 30.473 29.700 0.028 0.000 1.004 298 E HN 0.535 nan 8.360 nan 0.000 0.463 299 V N 2.023 121.971 119.914 0.057 0.000 2.313 299 V HA -0.324 3.796 4.120 0.001 0.000 0.253 299 V C 1.942 178.155 176.094 0.199 0.000 1.070 299 V CA 2.249 64.620 62.300 0.118 0.000 1.057 299 V CB -0.701 31.169 31.823 0.078 0.000 0.653 299 V HN 0.612 nan 8.190 nan 0.000 0.450 300 E N -0.103 120.177 120.200 0.135 0.000 2.130 300 E HA -0.243 4.108 4.350 0.001 0.000 0.196 300 E C 2.156 178.830 176.600 0.123 0.000 0.998 300 E CA 1.595 58.067 56.400 0.119 0.000 0.806 300 E CB -0.342 29.405 29.700 0.078 0.000 0.738 300 E HN 0.701 nan 8.360 nan 0.000 0.459 301 E N -0.752 119.525 120.200 0.128 0.000 2.072 301 E HA -0.112 4.239 4.350 0.001 0.000 0.191 301 E C 1.690 178.378 176.600 0.146 0.000 0.985 301 E CA 0.715 57.184 56.400 0.116 0.000 0.801 301 E CB -0.352 29.413 29.700 0.108 0.000 0.750 301 E HN 0.290 nan 8.360 nan 0.000 0.452 302 F N -0.016 119.969 119.950 0.058 0.000 2.102 302 F HA -0.164 4.364 4.527 0.000 0.000 0.298 302 F C 1.683 177.523 175.800 0.067 0.000 1.105 302 F CA 1.084 59.127 58.000 0.072 0.000 1.239 302 F CB -0.183 38.887 39.000 0.116 0.000 0.991 302 F HN 0.067 nan 8.300 nan 0.000 0.474 303 L N 0.495 121.870 121.223 0.253 0.000 2.093 303 L HA -0.177 4.164 4.340 0.001 0.000 0.208 303 L C 2.279 179.142 176.870 -0.013 0.000 1.085 303 L CA 1.648 56.553 54.840 0.107 0.000 0.755 303 L CB -1.000 41.150 42.059 0.153 0.000 0.904 303 L HN 0.039 nan 8.230 nan 0.000 0.435 304 K N -0.652 119.754 120.400 0.009 0.000 2.097 304 K HA -0.217 4.103 4.320 0.001 0.000 0.206 304 K C 2.077 178.633 176.600 -0.073 0.000 1.049 304 K CA 1.325 57.602 56.287 -0.017 0.000 0.933 304 K CB -0.040 32.467 32.500 0.011 0.000 0.717 304 K HN 0.350 nan 8.250 nan 0.000 0.442 305 E N 0.591 120.724 120.200 -0.111 0.000 2.077 305 E HA -0.194 4.156 4.350 0.001 0.000 0.193 305 E C 1.893 178.352 176.600 -0.234 0.000 0.989 305 E CA 1.075 57.375 56.400 -0.166 0.000 0.800 305 E CB -0.023 29.558 29.700 -0.199 0.000 0.746 305 E HN 0.311 nan 8.360 nan 0.000 0.452 306 A N 1.217 123.860 122.820 -0.295 0.000 1.902 306 A HA -0.136 4.184 4.320 0.001 0.000 0.217 306 A C 2.409 179.831 177.584 -0.271 0.000 1.181 306 A CA 1.906 53.758 52.037 -0.308 0.000 0.623 306 A CB -0.891 17.938 19.000 -0.286 0.000 0.818 306 A HN 0.426 nan 8.150 nan 0.000 0.443 307 A N -0.556 122.153 122.820 -0.185 0.000 1.865 307 A HA -0.051 4.269 4.320 0.001 0.000 0.217 307 A C 2.256 179.756 177.584 -0.141 0.000 1.191 307 A CA 1.943 53.895 52.037 -0.143 0.000 0.623 307 A CB -1.100 17.860 19.000 -0.066 0.000 0.826 307 A HN 0.424 nan 8.150 nan 0.000 0.444 308 V N -0.073 119.768 119.914 -0.121 0.000 2.287 308 V HA -0.334 3.786 4.120 0.001 0.000 0.248 308 V C 2.643 178.606 176.094 -0.218 0.000 1.053 308 V CA 2.343 64.572 62.300 -0.120 0.000 1.027 308 V CB -0.690 31.056 31.823 -0.129 0.000 0.646 308 V HN 0.586 nan 8.190 nan 0.000 0.447 309 M N -0.902 118.541 119.600 -0.261 0.000 2.358 309 M HA -0.191 4.289 4.480 0.001 0.000 0.264 309 M C 2.121 178.201 176.300 -0.367 0.000 1.064 309 M CA 1.565 56.686 55.300 -0.299 0.000 1.093 309 M CB -0.411 32.014 32.600 -0.291 0.000 1.401 309 M HN 0.268 nan 8.290 nan 0.000 0.440 310 K N -0.089 120.045 120.400 -0.443 0.000 2.211 310 K HA -0.107 4.214 4.320 0.001 0.000 0.203 310 K C 1.638 178.154 176.600 -0.139 0.000 1.050 310 K CA 0.772 56.724 56.287 -0.558 0.000 0.945 310 K CB 0.074 32.229 32.500 -0.574 0.000 0.732 310 K HN 0.276 nan 8.250 nan 0.000 0.451 311 E N 0.339 120.489 120.200 -0.083 0.000 2.385 311 E HA 0.013 4.364 4.350 0.001 0.000 0.194 311 E C 0.474 177.101 176.600 0.046 0.000 1.013 311 E CA 0.311 56.735 56.400 0.041 0.000 0.866 311 E CB 0.300 30.066 29.700 0.111 0.000 0.832 311 E HN 0.169 nan 8.360 nan 0.000 0.500 312 I N 1.985 122.515 120.570 -0.067 0.000 2.452 312 I HA 0.092 4.263 4.170 0.001 0.000 0.287 312 I C 0.222 176.336 176.117 -0.004 0.000 1.079 312 I CA 0.190 61.463 61.300 -0.045 0.000 1.387 312 I CB 0.169 38.057 38.000 -0.187 0.000 1.404 312 I HN -0.257 nan 8.210 nan 0.000 0.522 313 K N 6.057 126.467 120.400 0.016 0.000 2.723 313 K HA 0.366 4.686 4.320 0.001 0.000 0.229 313 K C -0.872 175.544 176.600 -0.306 0.000 1.022 313 K CA -0.486 55.762 56.287 -0.065 0.000 1.045 313 K CB 1.407 33.931 32.500 0.041 0.000 1.227 313 K HN 0.543 nan 8.250 nan 0.000 0.516 314 H N 1.925 120.739 119.070 -0.427 0.000 3.038 314 H HA 0.183 4.739 4.556 0.000 0.000 0.362 314 H C -2.481 172.666 175.328 -0.301 0.000 1.167 314 H CA -1.684 54.048 56.048 -0.528 0.000 1.197 314 H CB 2.467 31.732 29.762 -0.827 0.000 1.840 314 H HN 0.128 nan 8.280 nan 0.000 0.540 315 P HA -0.039 nan 4.420 nan 0.000 0.221 315 P C -0.053 177.167 177.300 -0.133 0.000 1.145 315 P CA 1.251 64.165 63.100 -0.309 0.000 0.795 315 P CB 0.288 31.772 31.700 -0.359 0.000 0.775 316 N N -1.368 117.376 118.700 0.073 0.000 2.275 316 N HA 0.225 4.966 4.740 0.001 0.000 0.236 316 N C -0.457 175.033 175.510 -0.032 0.000 1.154 316 N CA -0.073 52.996 53.050 0.033 0.000 0.866 316 N CB 0.218 38.721 38.487 0.027 0.000 1.093 316 N HN 0.073 nan 8.380 nan 0.000 0.515 317 L N 0.879 122.076 121.223 -0.043 0.000 2.381 317 L HA 0.453 4.794 4.340 0.001 0.000 0.274 317 L C -0.248 176.562 176.870 -0.101 0.000 0.988 317 L CA -1.174 53.600 54.840 -0.110 0.000 0.824 317 L CB 2.245 44.216 42.059 -0.147 0.000 1.263 317 L HN -0.137 nan 8.230 nan 0.000 0.410 318 V N 2.655 122.506 119.914 -0.105 0.000 2.625 318 V HA -0.143 3.977 4.120 0.001 0.000 0.305 318 V C 0.372 176.423 176.094 -0.072 0.000 1.055 318 V CA 0.377 62.627 62.300 -0.083 0.000 1.209 318 V CB 0.549 32.325 31.823 -0.077 0.000 0.877 318 V HN 0.720 nan 8.190 nan 0.000 0.489 319 Q N 4.210 123.985 119.800 -0.042 0.000 2.256 319 Q HA 0.439 4.779 4.340 0.001 0.000 0.254 319 Q C -0.778 175.234 176.000 0.020 0.000 0.916 319 Q CA -0.465 55.330 55.803 -0.014 0.000 0.932 319 Q CB 1.434 30.177 28.738 0.008 0.000 1.207 319 Q HN 0.652 nan 8.270 nan 0.000 0.426 320 L N 4.719 125.942 121.223 0.000 0.000 2.426 320 L HA 0.179 4.519 4.340 0.001 0.000 0.271 320 L C -0.331 176.701 176.870 0.270 0.000 1.169 320 L CA 0.756 55.597 54.840 0.002 0.000 0.836 320 L CB 0.439 42.317 42.059 -0.301 0.000 1.112 320 L HN 0.980 nan 8.230 nan 0.000 0.465 321 L N 3.679 125.096 121.223 0.323 0.000 2.685 321 L HA 0.529 4.869 4.340 0.001 0.000 0.235 321 L C 0.774 178.030 176.870 0.643 0.000 1.070 321 L CA 0.314 55.434 54.840 0.467 0.000 0.888 321 L CB 0.320 42.608 42.059 0.381 0.000 1.203 321 L HN 0.810 nan 8.230 nan 0.000 0.499 322 G N -0.005 109.096 108.800 0.502 0.000 2.451 322 G HA2 0.477 4.438 3.960 0.001 0.000 0.292 322 G HA3 0.477 4.438 3.960 0.001 0.000 0.292 322 G C -1.873 173.154 174.900 0.212 0.000 1.427 322 G CA -0.000 45.381 45.100 0.468 0.000 0.792 322 G HN -0.134 nan 8.290 nan 0.000 0.498 323 V N -3.788 116.237 119.914 0.184 0.000 3.114 323 V HA 0.831 4.952 4.120 0.001 0.000 0.308 323 V C -0.666 175.469 176.094 0.069 0.000 1.168 323 V CA -1.123 61.232 62.300 0.093 0.000 1.015 323 V CB 1.597 33.434 31.823 0.023 0.000 1.050 323 V HN 1.217 nan 8.190 nan 0.000 0.433 324 C N 2.285 121.619 119.300 0.056 0.000 2.653 324 C HA 0.661 5.122 4.460 0.001 0.000 0.291 324 C C 1.136 176.065 174.990 -0.101 0.000 1.064 324 C CA 0.377 59.378 59.018 -0.029 0.000 1.469 324 C CB 0.043 27.714 27.740 -0.114 0.000 1.861 324 C HN 1.117 nan 8.230 nan 0.000 0.434 325 T N -1.555 112.864 114.554 -0.225 0.000 3.132 325 T HA 0.097 4.448 4.350 0.001 0.000 0.274 325 T C 1.497 175.933 174.700 -0.440 0.000 1.011 325 T CA -0.162 61.559 62.100 -0.633 0.000 0.899 325 T CB -0.050 68.470 68.868 -0.579 0.000 1.089 325 T HN 0.425 nan 8.240 nan 0.000 0.543 326 R N 1.652 122.063 120.500 -0.149 0.000 2.148 326 R HA 0.216 4.556 4.340 0.001 0.000 0.223 326 R C -0.175 176.171 176.300 0.077 0.000 1.088 326 R CA 0.852 56.931 56.100 -0.035 0.000 0.985 326 R CB -0.291 30.002 30.300 -0.013 0.000 0.880 326 R HN 0.655 nan 8.270 nan 0.000 0.451 327 E N -1.878 118.427 120.200 0.176 0.000 2.388 327 E HA 0.358 4.709 4.350 0.001 0.000 0.281 327 E C -2.985 173.794 176.600 0.298 0.000 1.046 327 E CA -2.221 54.338 56.400 0.266 0.000 0.825 327 E CB 0.393 30.155 29.700 0.103 0.000 1.243 327 E HN -0.250 nan 8.360 nan 0.000 0.438 328 P HA 0.220 nan 4.420 nan 0.000 0.269 328 P C -2.433 174.803 177.300 -0.107 0.000 1.209 328 P CA -0.934 62.072 63.100 -0.156 0.000 0.776 328 P CB -0.066 31.486 31.700 -0.246 0.000 0.876 329 P HA 0.202 nan 4.420 nan 0.000 0.286 329 P C -0.550 176.685 177.300 -0.109 0.000 1.269 329 P CA -0.092 62.823 63.100 -0.309 0.000 0.787 329 P CB 0.319 31.802 31.700 -0.362 0.000 0.920 330 F N 2.038 121.855 119.950 -0.223 0.000 2.518 330 F HA 0.173 4.700 4.527 0.000 0.000 0.359 330 F C 0.781 176.710 175.800 0.214 0.000 1.118 330 F CA -0.097 57.863 58.000 -0.067 0.000 1.287 330 F CB 0.417 39.393 39.000 -0.040 0.000 1.132 330 F HN 0.234 nan 8.300 nan 0.000 0.587 331 Y N 2.916 123.409 120.300 0.323 0.000 2.485 331 Y HA 0.578 5.128 4.550 0.001 0.000 0.345 331 Y C -0.166 175.879 175.900 0.242 0.000 0.998 331 Y CA -1.342 56.916 58.100 0.262 0.000 1.059 331 Y CB 2.507 41.009 38.460 0.069 0.000 1.234 331 Y HN 0.276 nan 8.280 nan 0.000 0.461 332 I N 4.561 125.321 120.570 0.316 0.000 2.447 332 I HA 0.350 4.521 4.170 0.001 0.000 0.287 332 I C -0.945 175.195 176.117 0.037 0.000 1.023 332 I CA -0.469 60.863 61.300 0.054 0.000 1.083 332 I CB 1.732 39.635 38.000 -0.161 0.000 1.245 332 I HN 0.390 nan 8.210 nan 0.000 0.434 333 I N 5.942 126.531 120.570 0.031 0.000 2.378 333 I HA 0.431 4.601 4.170 0.001 0.000 0.291 333 I C 0.275 176.439 176.117 0.078 0.000 0.992 333 I CA -0.279 61.039 61.300 0.030 0.000 1.154 333 I CB 1.953 39.944 38.000 -0.015 0.000 1.315 333 I HN 0.554 nan 8.210 nan 0.000 0.448 334 T N 1.257 115.857 114.554 0.077 0.000 2.888 334 T HA 0.477 4.828 4.350 0.001 0.000 0.288 334 T C -0.347 174.424 174.700 0.119 0.000 1.063 334 T CA -0.991 61.160 62.100 0.085 0.000 1.010 334 T CB 1.541 70.429 68.868 0.034 0.000 1.214 334 T HN 0.633 nan 8.240 nan 0.000 0.533 335 E N 0.305 120.563 120.200 0.096 0.000 2.422 335 E HA 0.311 4.661 4.350 0.001 0.000 0.260 335 E C -1.140 175.549 176.600 0.149 0.000 1.108 335 E CA -0.796 55.669 56.400 0.108 0.000 0.943 335 E CB 0.285 30.016 29.700 0.052 0.000 0.961 335 E HN 0.492 nan 8.360 nan 0.000 0.443 336 F N 2.308 122.261 119.950 0.006 0.000 2.415 336 F HA 0.295 4.822 4.527 0.000 0.000 0.348 336 F C -0.674 175.123 175.800 -0.006 0.000 1.119 336 F CA -1.298 56.700 58.000 -0.003 0.000 1.069 336 F CB 1.193 40.197 39.000 0.007 0.000 1.124 336 F HN 0.338 nan 8.300 nan 0.000 0.472 337 M N 6.154 125.373 119.600 -0.634 0.000 2.063 337 M HA 0.146 4.626 4.480 0.001 0.000 0.348 337 M C 1.354 177.137 176.300 -0.861 0.000 1.180 337 M CA -0.224 54.773 55.300 -0.505 0.000 1.059 337 M CB 0.603 33.010 32.600 -0.323 0.000 1.544 337 M HN 0.782 nan 8.290 nan 0.000 0.447 338 T N 0.130 114.388 114.554 -0.493 0.000 2.833 338 T HA -0.166 4.184 4.350 0.001 0.000 0.269 338 T C 1.328 175.819 174.700 -0.348 0.000 1.054 338 T CA 1.561 63.433 62.100 -0.380 0.000 1.135 338 T CB -0.328 68.498 68.868 -0.069 0.000 0.869 338 T HN 0.567 nan 8.240 nan 0.000 0.466 339 Y N 2.035 122.228 120.300 -0.178 0.000 2.503 339 Y HA 0.459 5.009 4.550 0.000 0.000 0.278 339 Y C 1.951 177.833 175.900 -0.031 0.000 1.111 339 Y CA 0.092 58.160 58.100 -0.053 0.000 1.270 339 Y CB -0.088 38.354 38.460 -0.029 0.000 1.063 339 Y HN 0.684 nan 8.280 nan 0.000 0.548 340 G N 0.379 109.172 108.800 -0.011 0.000 2.384 340 G HA2 -0.203 3.757 3.960 0.001 0.000 0.204 340 G HA3 -0.203 3.757 3.960 0.001 0.000 0.204 340 G C -1.062 173.852 174.900 0.023 0.000 1.237 340 G CA -0.640 44.459 45.100 -0.001 0.000 1.060 340 G HN 0.437 nan 8.290 nan 0.000 0.514 341 N N -0.093 118.666 118.700 0.098 0.000 2.493 341 N HA 0.516 5.256 4.740 0.001 0.000 0.275 341 N C 1.248 176.845 175.510 0.146 0.000 1.186 341 N CA -0.099 53.017 53.050 0.111 0.000 0.978 341 N CB 1.300 39.908 38.487 0.201 0.000 1.184 341 N HN 0.971 nan 8.380 nan 0.000 0.487 342 L N 0.764 122.053 121.223 0.109 0.000 2.083 342 L HA -0.010 4.330 4.340 0.001 0.000 0.209 342 L C 1.711 178.697 176.870 0.195 0.000 1.083 342 L CA 1.320 56.245 54.840 0.141 0.000 0.752 342 L CB -0.966 41.132 42.059 0.066 0.000 0.899 342 L HN 0.780 nan 8.230 nan 0.000 0.433 343 L N -0.462 120.859 121.223 0.165 0.000 1.994 343 L HA -0.214 4.126 4.340 0.001 0.000 0.208 343 L C 2.122 179.095 176.870 0.170 0.000 1.071 343 L CA 2.043 56.984 54.840 0.167 0.000 0.745 343 L CB -1.071 41.082 42.059 0.157 0.000 0.892 343 L HN 0.314 nan 8.230 nan 0.000 0.431 344 D N -1.636 118.867 120.400 0.172 0.000 2.117 344 D HA -0.254 4.386 4.640 0.001 0.000 0.197 344 D C 2.052 178.452 176.300 0.166 0.000 0.987 344 D CA 1.598 55.690 54.000 0.154 0.000 0.829 344 D CB -0.345 40.547 40.800 0.152 0.000 0.961 344 D HN 0.475 nan 8.370 nan 0.000 0.460 345 Y N 1.553 121.918 120.300 0.109 0.000 2.128 345 Y HA -0.183 4.367 4.550 0.001 0.000 0.284 345 Y C 2.281 178.259 175.900 0.129 0.000 1.154 345 Y CA 1.369 59.540 58.100 0.118 0.000 1.149 345 Y CB -0.418 38.108 38.460 0.109 0.000 0.976 345 Y HN -0.095 nan 8.280 nan 0.000 0.505 346 L N -0.349 120.980 121.223 0.176 0.000 2.083 346 L HA -0.212 4.128 4.340 0.001 0.000 0.209 346 L C 2.518 179.458 176.870 0.116 0.000 1.083 346 L CA 1.429 56.361 54.840 0.152 0.000 0.752 346 L CB -0.463 41.702 42.059 0.176 0.000 0.899 346 L HN 0.155 nan 8.230 nan 0.000 0.433 347 R N 0.093 120.646 120.500 0.090 0.000 2.148 347 R HA -0.109 4.231 4.340 0.001 0.000 0.223 347 R C 1.377 177.679 176.300 0.003 0.000 1.088 347 R CA 1.041 57.180 56.100 0.065 0.000 0.985 347 R CB -0.030 30.317 30.300 0.080 0.000 0.880 347 R HN 0.485 nan 8.270 nan 0.000 0.451 348 E N -0.122 120.056 120.200 -0.037 0.000 2.498 348 E HA 0.037 4.387 4.350 0.001 0.000 0.203 348 E C 0.449 176.966 176.600 -0.139 0.000 1.013 348 E CA -0.282 56.080 56.400 -0.064 0.000 0.927 348 E CB 0.442 30.126 29.700 -0.026 0.000 1.012 348 E HN 0.309 nan 8.360 nan 0.000 0.482 349 C N 0.122 119.288 119.300 -0.222 0.000 2.480 349 C HA 0.286 4.746 4.460 0.001 0.000 0.358 349 C C 0.657 175.554 174.990 -0.155 0.000 1.309 349 C CA -1.010 57.842 59.018 -0.278 0.000 2.465 349 C CB 0.096 27.583 27.740 -0.421 0.000 2.379 349 C HN 0.318 nan 8.230 nan 0.000 0.642 350 N N 1.034 119.670 118.700 -0.106 0.000 2.415 350 N HA 0.193 4.933 4.740 0.001 0.000 0.246 350 N C 1.003 176.467 175.510 -0.078 0.000 1.078 350 N CA -0.502 52.503 53.050 -0.075 0.000 0.942 350 N CB 0.381 38.853 38.487 -0.026 0.000 1.140 350 N HN 0.642 nan 8.380 nan 0.000 0.501 351 R N 1.537 121.940 120.500 -0.163 0.000 2.341 351 R HA -0.084 4.256 4.340 0.001 0.000 0.213 351 R C 1.269 177.524 176.300 -0.074 0.000 1.082 351 R CA 0.732 56.705 56.100 -0.211 0.000 1.017 351 R CB 0.139 30.138 30.300 -0.502 0.000 0.860 351 R HN 0.689 nan 8.270 nan 0.000 0.473 352 Q N 0.417 120.188 119.800 -0.048 0.000 2.123 352 Q HA -0.121 4.220 4.340 0.001 0.000 0.196 352 Q C 1.828 177.835 176.000 0.012 0.000 0.958 352 Q CA 1.145 56.937 55.803 -0.017 0.000 0.841 352 Q CB -0.026 28.701 28.738 -0.018 0.000 0.915 352 Q HN 0.475 nan 8.270 nan 0.000 0.455 353 E N 0.608 120.823 120.200 0.025 0.000 2.072 353 E HA -0.056 4.294 4.350 0.001 0.000 0.190 353 E C 0.044 176.676 176.600 0.053 0.000 0.982 353 E CA 0.551 56.984 56.400 0.055 0.000 0.803 353 E CB 0.514 30.268 29.700 0.090 0.000 0.755 353 E HN 0.006 nan 8.360 nan 0.000 0.453 354 V N 4.564 124.522 119.914 0.072 0.000 2.174 354 V HA 0.048 4.168 4.120 0.001 0.000 0.259 354 V C -0.058 176.124 176.094 0.146 0.000 1.261 354 V CA -0.521 61.827 62.300 0.080 0.000 1.137 354 V CB -0.608 31.330 31.823 0.191 0.000 1.290 354 V HN 0.295 nan 8.190 nan 0.000 0.486 355 N N 3.172 121.917 118.700 0.076 0.000 2.418 355 N HA 0.365 5.105 4.740 0.001 0.000 0.283 355 N C 1.404 176.964 175.510 0.084 0.000 1.267 355 N CA -0.011 53.099 53.050 0.100 0.000 0.975 355 N CB 0.877 39.394 38.487 0.050 0.000 1.167 355 N HN 0.195 nan 8.380 nan 0.000 0.581 356 A N -0.246 122.620 122.820 0.077 0.000 1.948 356 A HA -0.106 4.214 4.320 0.001 0.000 0.220 356 A C 2.131 179.758 177.584 0.072 0.000 1.177 356 A CA 1.969 54.038 52.037 0.053 0.000 0.636 356 A CB -1.151 17.878 19.000 0.048 0.000 0.815 356 A HN 0.454 nan 8.150 nan 0.000 0.449 357 V N -0.457 119.502 119.914 0.075 0.000 2.515 357 V HA -0.192 3.928 4.120 0.001 0.000 0.250 357 V C 2.476 178.685 176.094 0.192 0.000 1.058 357 V CA 1.799 64.177 62.300 0.130 0.000 1.064 357 V CB -0.542 31.317 31.823 0.060 0.000 0.675 357 V HN 0.400 nan 8.190 nan 0.000 0.461 358 V N -0.299 119.658 119.914 0.071 0.000 2.379 358 V HA -0.164 3.957 4.120 0.001 0.000 0.245 358 V C 2.249 178.367 176.094 0.040 0.000 1.044 358 V CA 1.503 63.804 62.300 0.003 0.000 1.036 358 V CB -0.466 31.231 31.823 -0.210 0.000 0.664 358 V HN 0.429 nan 8.190 nan 0.000 0.453 359 L N -0.504 120.723 121.223 0.007 0.000 2.046 359 L HA -0.174 4.167 4.340 0.001 0.000 0.208 359 L C 2.481 179.350 176.870 -0.002 0.000 1.077 359 L CA 1.237 56.049 54.840 -0.046 0.000 0.747 359 L CB -0.638 41.340 42.059 -0.136 0.000 0.896 359 L HN 0.347 nan 8.230 nan 0.000 0.432 360 L N -0.896 120.389 121.223 0.104 0.000 2.046 360 L HA -0.258 4.083 4.340 0.001 0.000 0.208 360 L C 2.500 179.410 176.870 0.067 0.000 1.077 360 L CA 1.731 56.684 54.840 0.188 0.000 0.747 360 L CB -0.783 41.490 42.059 0.356 0.000 0.896 360 L HN 0.160 nan 8.230 nan 0.000 0.432 361 Y N -0.243 119.972 120.300 -0.142 0.000 2.181 361 Y HA -0.265 4.285 4.550 0.001 0.000 0.288 361 Y C 2.349 178.021 175.900 -0.381 0.000 1.146 361 Y CA 2.255 59.986 58.100 -0.616 0.000 1.164 361 Y CB -0.264 37.983 38.460 -0.356 0.000 0.982 361 Y HN 0.221 nan 8.280 nan 0.000 0.515 362 M N -0.828 118.652 119.600 -0.200 0.000 2.156 362 M HA -0.122 4.359 4.480 0.001 0.000 0.264 362 M C 2.480 178.620 176.300 -0.267 0.000 1.067 362 M CA 1.505 56.654 55.300 -0.251 0.000 1.131 362 M CB -0.567 31.967 32.600 -0.111 0.000 1.368 362 M HN 0.360 nan 8.290 nan 0.000 0.416 363 A N 0.251 122.912 122.820 -0.265 0.000 1.933 363 A HA -0.138 4.182 4.320 0.001 0.000 0.218 363 A C 2.181 179.495 177.584 -0.450 0.000 1.175 363 A CA 2.185 53.999 52.037 -0.372 0.000 0.628 363 A CB -1.133 17.536 19.000 -0.552 0.000 0.814 363 A HN 0.484 nan 8.150 nan 0.000 0.444 364 T N 0.026 114.336 114.554 -0.406 0.000 2.777 364 T HA -0.171 4.179 4.350 0.001 0.000 0.266 364 T C 2.021 176.632 174.700 -0.149 0.000 1.040 364 T CA 1.626 63.585 62.100 -0.235 0.000 1.141 364 T CB -0.273 68.489 68.868 -0.176 0.000 0.868 364 T HN 0.629 nan 8.240 nan 0.000 0.444 365 Q N 0.336 119.959 119.800 -0.294 0.000 2.084 365 Q HA -0.016 4.325 4.340 0.001 0.000 0.202 365 Q C 2.374 178.281 176.000 -0.156 0.000 0.978 365 Q CA 1.235 56.892 55.803 -0.244 0.000 0.844 365 Q CB -0.415 28.096 28.738 -0.377 0.000 0.898 365 Q HN 0.525 nan 8.270 nan 0.000 0.426 366 I N 0.762 121.243 120.570 -0.148 0.000 2.226 366 I HA -0.278 3.892 4.170 0.001 0.000 0.245 366 I C 2.614 178.641 176.117 -0.150 0.000 1.100 366 I CA 1.333 62.577 61.300 -0.093 0.000 1.374 366 I CB -0.427 37.602 38.000 0.049 0.000 1.057 366 I HN 0.233 nan 8.210 nan 0.000 0.413 367 S N -0.621 114.990 115.700 -0.149 0.000 2.402 367 S HA -0.189 4.281 4.470 0.001 0.000 0.229 367 S C 2.127 176.621 174.600 -0.177 0.000 1.021 367 S CA 1.454 59.493 58.200 -0.269 0.000 0.974 367 S CB -0.473 62.639 63.200 -0.147 0.000 0.800 367 S HN 0.410 nan 8.310 nan 0.000 0.484 368 S N 1.812 117.451 115.700 -0.101 0.000 2.368 368 S HA 0.063 4.533 4.470 0.001 0.000 0.224 368 S C 2.164 176.543 174.600 -0.370 0.000 1.029 368 S CA 1.150 59.210 58.200 -0.233 0.000 0.988 368 S CB -0.943 62.202 63.200 -0.091 0.000 0.838 368 S HN 0.795 nan 8.310 nan 0.000 0.462 369 A N 1.881 124.421 122.820 -0.466 0.000 1.902 369 A HA -0.050 4.270 4.320 0.001 0.000 0.217 369 A C 2.228 179.495 177.584 -0.528 0.000 1.181 369 A CA 1.736 53.321 52.037 -0.753 0.000 0.623 369 A CB -0.580 18.146 19.000 -0.457 0.000 0.818 369 A HN 0.551 nan 8.150 nan 0.000 0.443 370 M N -0.663 118.599 119.600 -0.564 0.000 2.254 370 M HA -0.072 4.408 4.480 0.001 0.000 0.265 370 M C 1.945 177.904 176.300 -0.568 0.000 1.066 370 M CA 1.498 56.302 55.300 -0.826 0.000 1.123 370 M CB -1.318 30.191 32.600 -1.817 0.000 1.388 370 M HN 0.715 nan 8.290 nan 0.000 0.425 371 E N -0.399 119.609 120.200 -0.321 0.000 2.106 371 E HA -0.241 4.109 4.350 0.001 0.000 0.192 371 E C 2.036 178.608 176.600 -0.047 0.000 0.984 371 E CA 1.086 57.443 56.400 -0.072 0.000 0.806 371 E CB -0.157 29.502 29.700 -0.069 0.000 0.750 371 E HN 0.498 nan 8.360 nan 0.000 0.458 372 Y N 1.113 121.268 120.300 -0.243 0.000 2.163 372 Y HA -0.159 4.391 4.550 0.001 0.000 0.288 372 Y C 1.948 177.800 175.900 -0.081 0.000 1.136 372 Y CA 1.615 59.621 58.100 -0.158 0.000 1.147 372 Y CB -0.174 38.127 38.460 -0.266 0.000 0.987 372 Y HN 0.011 nan 8.280 nan 0.000 0.509 373 L N 0.267 121.474 121.223 -0.027 0.000 2.083 373 L HA -0.228 4.112 4.340 0.001 0.000 0.209 373 L C 2.533 179.414 176.870 0.019 0.000 1.083 373 L CA 1.962 56.809 54.840 0.013 0.000 0.752 373 L CB -0.667 41.389 42.059 -0.004 0.000 0.899 373 L HN 0.359 nan 8.230 nan 0.000 0.433 374 E N 1.230 121.429 120.200 -0.002 0.000 2.051 374 E HA -0.291 4.060 4.350 0.001 0.000 0.192 374 E C 2.201 178.797 176.600 -0.007 0.000 0.991 374 E CA 1.686 58.120 56.400 0.058 0.000 0.799 374 E CB 0.043 29.834 29.700 0.152 0.000 0.748 374 E HN 0.461 nan 8.360 nan 0.000 0.449 375 K N -0.099 120.265 120.400 -0.060 0.000 2.217 375 K HA -0.064 4.256 4.320 0.001 0.000 0.202 375 K C 1.366 177.878 176.600 -0.147 0.000 1.051 375 K CA 0.837 57.070 56.287 -0.090 0.000 0.952 375 K CB 0.246 32.694 32.500 -0.086 0.000 0.736 375 K HN -0.111 nan 8.250 nan 0.000 0.453 376 K N 1.389 121.667 120.400 -0.203 0.000 2.417 376 K HA 0.080 4.401 4.320 0.001 0.000 0.196 376 K C -0.370 176.079 176.600 -0.251 0.000 1.023 376 K CA -0.002 56.169 56.287 -0.193 0.000 1.122 376 K CB 0.058 32.442 32.500 -0.193 0.000 0.850 376 K HN 0.273 nan 8.250 nan 0.000 0.521 377 N N 0.552 119.132 118.700 -0.200 0.000 2.746 377 N HA -0.192 4.549 4.740 0.001 0.000 0.250 377 N C -0.972 174.262 175.510 -0.460 0.000 1.055 377 N CA 0.904 53.789 53.050 -0.274 0.000 0.699 377 N CB -1.673 36.635 38.487 -0.297 0.000 0.919 377 N HN 0.130 nan 8.380 nan 0.000 0.548 378 F N 0.138 120.044 119.950 -0.074 0.000 2.593 378 F HA 0.708 5.235 4.527 0.001 0.000 0.320 378 F C 0.920 176.694 175.800 -0.044 0.000 1.060 378 F CA -1.127 56.828 58.000 -0.075 0.000 0.940 378 F CB 1.591 40.535 39.000 -0.092 0.000 1.268 378 F HN -0.001 nan 8.300 nan 0.000 0.475 379 I N -1.347 119.318 120.570 0.157 0.000 2.785 379 I HA 0.457 4.627 4.170 0.001 0.000 0.302 379 I C -0.216 175.938 176.117 0.061 0.000 1.069 379 I CA -0.629 60.740 61.300 0.115 0.000 1.045 379 I CB 2.249 40.300 38.000 0.085 0.000 1.236 379 I HN 0.651 nan 8.210 nan 0.000 0.429 380 H N 3.916 122.990 119.070 0.006 0.000 2.379 380 H HA 0.283 4.839 4.556 0.001 0.000 0.308 380 H C 0.809 176.107 175.328 -0.051 0.000 1.047 380 H CA 1.456 57.470 56.048 -0.056 0.000 1.371 380 H CB 0.597 30.318 29.762 -0.068 0.000 1.449 380 H HN 0.810 nan 8.280 nan 0.000 0.564 381 R N -0.978 119.668 120.500 0.243 0.000 3.884 381 R HA -0.136 4.205 4.340 0.001 0.000 0.464 381 R C -0.188 176.260 176.300 0.246 0.000 0.963 381 R CA 1.148 57.344 56.100 0.160 0.000 1.408 381 R CB -1.448 28.757 30.300 -0.159 0.000 2.054 381 R HN 0.359 nan 8.270 nan 0.000 0.522 382 N N 0.577 119.549 118.700 0.453 0.000 2.517 382 N HA 0.088 4.828 4.740 0.001 0.000 0.285 382 N C -0.873 174.700 175.510 0.106 0.000 1.528 382 N CA -0.318 52.916 53.050 0.306 0.000 0.892 382 N CB 0.725 39.411 38.487 0.332 0.000 1.356 382 N HN -0.038 nan 8.380 nan 0.000 0.495 383 L N 2.082 123.285 121.223 -0.033 0.000 2.418 383 L HA 0.471 4.812 4.340 0.001 0.000 0.274 383 L C -0.018 176.824 176.870 -0.047 0.000 1.135 383 L CA 0.199 54.907 54.840 -0.219 0.000 0.870 383 L CB 0.101 42.117 42.059 -0.073 0.000 1.154 383 L HN 0.284 nan 8.230 nan 0.000 0.462 384 A N 3.855 126.603 122.820 -0.120 0.000 2.583 384 A HA 0.658 4.978 4.320 0.001 0.000 0.292 384 A C 0.419 177.978 177.584 -0.042 0.000 1.045 384 A CA -0.149 51.795 52.037 -0.154 0.000 0.672 384 A CB 0.145 18.702 19.000 -0.737 0.000 1.283 384 A HN 1.007 nan 8.150 nan 0.000 0.419 385 A N 0.648 123.513 122.820 0.076 0.000 1.978 385 A HA -0.134 4.186 4.320 0.001 0.000 0.220 385 A C 1.887 179.511 177.584 0.066 0.000 1.170 385 A CA 1.989 54.075 52.037 0.081 0.000 0.636 385 A CB -0.606 18.481 19.000 0.146 0.000 0.810 385 A HN 1.120 nan 8.150 nan 0.000 0.448 386 R N -0.890 119.633 120.500 0.039 0.000 2.285 386 R HA 0.010 4.350 4.340 0.001 0.000 0.213 386 R C 0.170 176.577 176.300 0.178 0.000 1.068 386 R CA 1.392 57.547 56.100 0.093 0.000 1.004 386 R CB -0.358 29.951 30.300 0.015 0.000 0.873 386 R HN 0.320 nan 8.270 nan 0.000 0.467 387 N N 0.089 118.848 118.700 0.099 0.000 2.238 387 N HA 0.128 4.868 4.740 0.001 0.000 0.222 387 N C -1.005 174.510 175.510 0.009 0.000 1.133 387 N CA -0.141 52.989 53.050 0.135 0.000 0.854 387 N CB 0.731 39.291 38.487 0.121 0.000 1.041 387 N HN 0.131 nan 8.380 nan 0.000 0.510 388 C N 1.157 120.457 119.300 0.000 0.000 2.382 388 C HA 0.591 5.052 4.460 0.001 0.000 0.327 388 C C 0.238 175.205 174.990 -0.037 0.000 1.250 388 C CA -0.886 58.103 59.018 -0.047 0.000 1.707 388 C CB 0.734 28.444 27.740 -0.050 0.000 2.272 388 C HN 0.190 nan 8.230 nan 0.000 0.506 389 L N 2.935 124.111 121.223 -0.080 0.000 2.334 389 L HA 0.747 5.088 4.340 0.001 0.000 0.273 389 L C -0.546 176.249 176.870 -0.125 0.000 1.013 389 L CA -0.616 54.164 54.840 -0.100 0.000 0.816 389 L CB 1.495 43.471 42.059 -0.137 0.000 1.278 389 L HN 0.328 nan 8.230 nan 0.000 0.431 390 V N 1.259 121.090 119.914 -0.139 0.000 2.435 390 V HA 0.709 4.829 4.120 0.001 0.000 0.290 390 V C 0.541 176.532 176.094 -0.172 0.000 1.030 390 V CA -0.299 61.873 62.300 -0.213 0.000 0.881 390 V CB 1.359 32.954 31.823 -0.380 0.000 0.983 390 V HN 0.935 nan 8.190 nan 0.000 0.445 391 G N 2.539 111.226 108.800 -0.188 0.000 2.990 391 G HA2 0.574 4.535 3.960 0.001 0.000 0.208 391 G HA3 0.574 4.535 3.960 0.001 0.000 0.208 391 G C -0.704 174.075 174.900 -0.201 0.000 1.334 391 G CA -0.462 44.569 45.100 -0.115 0.000 1.024 391 G HN 0.569 nan 8.290 nan 0.000 0.574 392 E N -0.448 119.684 120.200 -0.113 0.000 2.390 392 E HA 0.206 4.557 4.350 0.001 0.000 0.261 392 E C 0.260 176.735 176.600 -0.208 0.000 1.076 392 E CA 0.325 56.624 56.400 -0.169 0.000 0.905 392 E CB 0.204 29.884 29.700 -0.033 0.000 0.984 392 E HN 0.497 nan 8.360 nan 0.000 0.427 393 N N 2.320 120.851 118.700 -0.282 0.000 2.727 393 N HA -0.276 4.464 4.740 0.001 0.000 0.249 393 N C -0.920 174.540 175.510 -0.083 0.000 1.048 393 N CA 0.710 53.646 53.050 -0.189 0.000 0.714 393 N CB -1.471 36.993 38.487 -0.038 0.000 0.959 393 N HN 0.682 nan 8.380 nan 0.000 0.544 394 H N -2.920 116.090 119.070 -0.100 0.000 2.861 394 H HA -0.181 4.375 4.556 0.000 0.000 0.289 394 H C -0.112 175.203 175.328 -0.022 0.000 1.176 394 H CA 0.884 56.891 56.048 -0.070 0.000 1.146 394 H CB -1.257 28.561 29.762 0.094 0.000 1.330 394 H HN 0.415 nan 8.280 nan 0.000 0.379 395 L N 0.845 122.048 121.223 -0.032 0.000 2.416 395 L HA 0.320 4.660 4.340 0.001 0.000 0.272 395 L C 0.457 177.238 176.870 -0.149 0.000 1.161 395 L CA -0.162 54.630 54.840 -0.080 0.000 0.845 395 L CB 0.873 42.888 42.059 -0.073 0.000 1.119 395 L HN -0.005 nan 8.230 nan 0.000 0.464 396 V N 3.727 123.533 119.914 -0.181 0.000 2.656 396 V HA 0.466 4.587 4.120 0.001 0.000 0.307 396 V C -0.392 175.613 176.094 -0.149 0.000 1.051 396 V CA -0.867 61.332 62.300 -0.168 0.000 0.893 396 V CB 2.137 33.855 31.823 -0.175 0.000 0.999 396 V HN 0.691 nan 8.190 nan 0.000 0.426 397 K N 3.010 123.332 120.400 -0.130 0.000 2.468 397 K HA 0.665 4.986 4.320 0.001 0.000 0.252 397 K C -1.364 175.163 176.600 -0.122 0.000 0.932 397 K CA -0.824 55.392 56.287 -0.118 0.000 0.794 397 K CB 2.797 35.234 32.500 -0.106 0.000 1.241 397 K HN 0.379 nan 8.250 nan 0.000 0.428 398 V N 2.410 122.243 119.914 -0.135 0.000 2.530 398 V HA 0.186 4.306 4.120 0.001 0.000 0.282 398 V C 0.445 176.452 176.094 -0.145 0.000 1.048 398 V CA -0.503 61.708 62.300 -0.148 0.000 0.997 398 V CB 1.038 32.752 31.823 -0.183 0.000 0.987 398 V HN 0.928 nan 8.190 nan 0.000 0.477 399 A N 3.903 126.632 122.820 -0.152 0.000 2.498 399 A HA 0.343 4.663 4.320 0.001 0.000 0.239 399 A C 0.493 177.859 177.584 -0.364 0.000 1.068 399 A CA -0.132 51.770 52.037 -0.226 0.000 0.766 399 A CB -0.036 18.842 19.000 -0.205 0.000 1.003 399 A HN 0.997 nan 8.150 nan 0.000 0.497 400 D N 0.538 120.729 120.400 -0.350 0.000 2.670 400 D HA 0.260 4.900 4.640 0.001 0.000 0.255 400 D C -0.241 175.824 176.300 -0.390 0.000 1.286 400 D CA -0.425 53.337 54.000 -0.397 0.000 0.830 400 D CB -0.644 39.985 40.800 -0.285 0.000 1.065 400 D HN 0.311 nan 8.370 nan 0.000 0.486 401 F N -0.888 118.950 119.950 -0.186 0.000 2.380 401 F HA 0.618 5.145 4.527 0.000 0.000 0.325 401 F C 1.619 177.276 175.800 -0.238 0.000 1.136 401 F CA -0.744 57.145 58.000 -0.184 0.000 1.171 401 F CB 0.368 39.301 39.000 -0.112 0.000 1.230 401 F HN 0.029 nan 8.300 nan 0.000 0.554 402 G N 0.865 109.736 108.800 0.118 0.000 2.175 402 G HA2 -0.282 3.678 3.960 0.001 0.000 0.265 402 G HA3 -0.282 3.678 3.960 0.001 0.000 0.265 402 G C 0.045 174.834 174.900 -0.184 0.000 0.979 402 G CA 0.259 45.367 45.100 0.012 0.000 0.663 402 G HN 0.779 nan 8.290 nan 0.000 0.533 403 L N 0.576 121.643 121.223 -0.261 0.000 2.483 403 L HA 0.440 4.781 4.340 0.001 0.000 0.275 403 L C 0.702 177.517 176.870 -0.092 0.000 1.220 403 L CA 0.254 54.952 54.840 -0.236 0.000 0.833 403 L CB 0.905 42.790 42.059 -0.290 0.000 1.102 403 L HN 0.174 nan 8.230 nan 0.000 0.490 404 S N 0.988 116.658 115.700 -0.050 0.000 2.542 404 S HA 0.525 4.995 4.470 0.001 0.000 0.293 404 S C -0.593 174.026 174.600 0.032 0.000 1.089 404 S CA -0.888 57.261 58.200 -0.084 0.000 0.961 404 S CB 1.906 64.879 63.200 -0.379 0.000 1.062 404 S HN 0.441 nan 8.310 nan 0.000 0.483 405 R N 1.205 121.684 120.500 -0.034 0.000 2.308 405 R HA 0.611 4.951 4.340 0.001 0.000 0.305 405 R C -1.184 175.029 176.300 -0.146 0.000 1.053 405 R CA -0.551 55.430 56.100 -0.198 0.000 0.957 405 R CB 0.542 30.719 30.300 -0.204 0.000 1.022 405 R HN 0.359 nan 8.270 nan 0.000 0.461 406 L N 3.332 124.453 121.223 -0.171 0.000 2.614 406 L HA 0.279 4.619 4.340 0.001 0.000 0.264 406 L C -1.088 175.731 176.870 -0.085 0.000 0.940 406 L CA -0.541 54.258 54.840 -0.068 0.000 0.903 406 L CB 1.915 43.976 42.059 0.004 0.000 1.306 406 L HN 0.518 nan 8.230 nan 0.000 0.410 407 M N 3.125 122.686 119.600 -0.065 0.000 2.327 407 M HA 0.071 4.552 4.480 0.001 0.000 0.353 407 M C 0.430 176.712 176.300 -0.030 0.000 1.539 407 M CA 0.638 55.900 55.300 -0.064 0.000 1.039 407 M CB -0.374 32.201 32.600 -0.042 0.000 1.967 407 M HN 0.661 nan 8.290 nan 0.000 0.459 408 T N 3.942 118.475 114.554 -0.035 0.000 2.708 408 T HA 0.293 4.643 4.350 0.001 0.000 0.271 408 T C 1.194 175.898 174.700 0.008 0.000 0.985 408 T CA 1.429 63.528 62.100 -0.001 0.000 1.229 408 T CB -0.158 68.710 68.868 -0.001 0.000 0.934 408 T HN 0.932 nan 8.240 nan 0.000 0.522 409 G N 3.764 112.578 108.800 0.023 0.000 2.480 409 G HA2 -0.132 3.828 3.960 0.001 0.000 0.193 409 G HA3 -0.132 3.828 3.960 0.001 0.000 0.193 409 G C -0.073 174.842 174.900 0.026 0.000 1.004 409 G CA -0.547 44.566 45.100 0.021 0.000 0.696 409 G HN 0.583 nan 8.290 nan 0.000 0.478 410 D N 0.734 121.153 120.400 0.031 0.000 2.423 410 D HA 0.652 5.293 4.640 0.001 0.000 0.255 410 D C -0.012 176.331 176.300 0.071 0.000 1.174 410 D CA 0.491 54.516 54.000 0.042 0.000 1.008 410 D CB 1.283 42.106 40.800 0.038 0.000 1.101 410 D HN 0.052 nan 8.370 nan 0.000 0.516 411 T N 0.441 115.044 114.554 0.082 0.000 2.863 411 T HA 0.280 4.630 4.350 0.001 0.000 0.285 411 T C -0.942 173.866 174.700 0.180 0.000 1.009 411 T CA -0.462 61.710 62.100 0.120 0.000 0.989 411 T CB 0.931 69.839 68.868 0.068 0.000 1.004 411 T HN 0.204 nan 8.240 nan 0.000 0.455 412 Y N 1.962 122.333 120.300 0.118 0.000 2.341 412 Y HA 0.553 5.104 4.550 0.000 0.000 0.337 412 Y C -0.318 175.702 175.900 0.200 0.000 1.014 412 Y CA -0.518 57.663 58.100 0.135 0.000 1.111 412 Y CB 1.190 39.728 38.460 0.131 0.000 1.194 412 Y HN 0.540 nan 8.280 nan 0.000 0.462 413 T N 6.190 120.487 114.554 -0.428 0.000 2.779 413 T HA 0.712 5.062 4.350 0.001 0.000 0.280 413 T C -0.451 173.964 174.700 -0.475 0.000 0.987 413 T CA -0.512 61.435 62.100 -0.256 0.000 0.966 413 T CB 0.920 69.723 68.868 -0.108 0.000 0.933 413 T HN 0.831 nan 8.240 nan 0.000 0.442 414 A N 3.583 126.348 122.820 -0.092 0.000 2.316 414 A HA 0.519 4.840 4.320 0.001 0.000 0.284 414 A C 0.497 178.104 177.584 0.039 0.000 1.115 414 A CA -0.811 51.235 52.037 0.015 0.000 0.812 414 A CB 0.052 19.237 19.000 0.309 0.000 1.064 414 A HN 0.975 nan 8.150 nan 0.000 0.489 415 H N 1.112 120.206 119.070 0.040 0.000 2.928 415 H HA 0.401 4.958 4.556 0.000 0.000 0.338 415 H C 0.484 175.847 175.328 0.058 0.000 1.047 415 H CA 0.063 56.132 56.048 0.035 0.000 1.435 415 H CB 0.031 29.809 29.762 0.026 0.000 1.428 415 H HN 0.738 nan 8.280 nan 0.000 0.590 416 A N 2.199 125.021 122.820 0.004 0.000 2.587 416 A HA 0.353 4.673 4.320 0.001 0.000 0.233 416 A C 1.656 179.173 177.584 -0.111 0.000 1.049 416 A CA 1.040 53.051 52.037 -0.044 0.000 0.754 416 A CB -0.854 18.151 19.000 0.008 0.000 0.977 416 A HN 1.588 nan 8.150 nan 0.000 0.509 417 G N 0.313 109.017 108.800 -0.160 0.000 2.254 417 G HA2 0.176 4.136 3.960 0.001 0.000 0.225 417 G HA3 0.176 4.136 3.960 0.001 0.000 0.225 417 G C 0.714 175.444 174.900 -0.283 0.000 1.003 417 G CA 0.460 45.462 45.100 -0.162 0.000 0.622 417 G HN 2.336 nan 8.290 nan 0.000 0.507 418 A N 1.027 123.572 122.820 -0.458 0.000 2.565 418 A HA 0.480 4.800 4.320 0.001 0.000 0.237 418 A C 0.737 177.870 177.584 -0.752 0.000 1.053 418 A CA 1.311 53.050 52.037 -0.498 0.000 0.755 418 A CB 0.002 18.792 19.000 -0.350 0.000 0.980 418 A HN 1.262 nan 8.150 nan 0.000 0.506 419 K N 2.406 122.511 120.400 -0.493 0.000 2.213 419 K HA 0.656 4.976 4.320 0.001 0.000 0.270 419 K C -1.343 175.068 176.600 -0.316 0.000 1.002 419 K CA -0.328 55.685 56.287 -0.457 0.000 0.868 419 K CB 0.955 33.349 32.500 -0.177 0.000 1.093 419 K HN 0.427 nan 8.250 nan 0.000 0.454 420 F N 1.658 121.664 119.950 0.093 0.000 2.575 420 F HA 0.425 4.952 4.527 0.000 0.000 0.330 420 F C -1.909 173.984 175.800 0.154 0.000 1.056 420 F CA -2.827 55.261 58.000 0.146 0.000 0.964 420 F CB 1.293 40.426 39.000 0.221 0.000 1.258 420 F HN 0.425 nan 8.300 nan 0.000 0.484 421 P HA 0.135 nan 4.420 nan 0.000 0.266 421 P C 0.881 178.460 177.300 0.466 0.000 1.586 421 P CA -0.063 63.271 63.100 0.390 0.000 1.088 421 P CB 0.364 32.258 31.700 0.324 0.000 1.584 422 I N 2.857 123.629 120.570 0.337 0.000 2.143 422 I HA -0.294 3.876 4.170 0.001 0.000 0.245 422 I C 1.935 178.160 176.117 0.180 0.000 1.068 422 I CA 1.836 63.271 61.300 0.226 0.000 1.326 422 I CB -1.190 36.878 38.000 0.113 0.000 1.028 422 I HN 0.353 nan 8.210 nan 0.000 0.412 423 K N -1.017 119.502 120.400 0.198 0.000 2.360 423 K HA -0.160 4.160 4.320 0.001 0.000 0.201 423 K C 1.657 178.263 176.600 0.010 0.000 1.046 423 K CA 1.004 57.283 56.287 -0.014 0.000 0.945 423 K CB -0.058 32.280 32.500 -0.270 0.000 0.750 423 K HN 0.472 nan 8.250 nan 0.000 0.464 424 W N 1.154 122.610 121.300 0.260 0.000 3.127 424 W HA 0.142 4.803 4.660 0.000 0.000 0.344 424 W C -0.191 176.514 176.519 0.310 0.000 1.151 424 W CA -0.241 57.298 57.345 0.323 0.000 1.765 424 W CB 0.524 30.146 29.460 0.270 0.000 1.085 424 W HN -0.198 nan 8.180 nan 0.000 0.596 425 T N 1.460 116.213 114.554 0.331 0.000 2.767 425 T HA 0.510 4.860 4.350 0.001 0.000 0.288 425 T C 0.456 174.921 174.700 -0.393 0.000 0.963 425 T CA -0.274 61.861 62.100 0.058 0.000 1.019 425 T CB 2.018 70.926 68.868 0.066 0.000 0.923 425 T HN -0.015 nan 8.240 nan 0.000 0.468 426 A N 5.146 127.579 122.820 -0.645 0.000 2.466 426 A HA 0.377 4.698 4.320 0.001 0.000 0.238 426 A C -1.187 175.810 177.584 -0.977 0.000 1.074 426 A CA -1.144 50.131 52.037 -1.271 0.000 0.774 426 A CB -0.172 18.393 19.000 -0.725 0.000 1.015 426 A HN 0.522 nan 8.150 nan 0.000 0.498 427 P HA -0.212 nan 4.420 nan 0.000 0.216 427 P C 1.346 178.351 177.300 -0.491 0.000 1.153 427 P CA 1.703 64.332 63.100 -0.785 0.000 0.858 427 P CB 0.073 30.887 31.700 -1.476 0.000 0.789 428 E N -0.392 119.480 120.200 -0.548 0.000 2.268 428 E HA -0.100 4.250 4.350 0.001 0.000 0.195 428 E C 1.524 177.910 176.600 -0.356 0.000 0.995 428 E CA 1.379 57.602 56.400 -0.296 0.000 0.836 428 E CB -1.067 28.508 29.700 -0.208 0.000 0.763 428 E HN 0.187 nan 8.360 nan 0.000 0.491 429 S N 1.282 116.626 115.700 -0.593 0.000 2.377 429 S HA 0.059 4.529 4.470 0.001 0.000 0.223 429 S C 2.183 176.480 174.600 -0.505 0.000 1.030 429 S CA 0.673 58.342 58.200 -0.886 0.000 0.970 429 S CB -0.251 62.083 63.200 -1.443 0.000 0.830 429 S HN 0.177 nan 8.310 nan 0.000 0.473 430 L N 1.155 122.170 121.223 -0.346 0.000 2.046 430 L HA -0.128 4.212 4.340 0.001 0.000 0.208 430 L C 2.741 179.461 176.870 -0.250 0.000 1.077 430 L CA 1.398 56.162 54.840 -0.127 0.000 0.747 430 L CB -0.598 41.409 42.059 -0.087 0.000 0.896 430 L HN 0.346 nan 8.230 nan 0.000 0.432 431 A N -1.319 121.223 122.820 -0.463 0.000 1.935 431 A HA -0.077 4.244 4.320 0.001 0.000 0.214 431 A C 1.547 178.682 177.584 -0.749 0.000 1.178 431 A CA 0.969 52.535 52.037 -0.784 0.000 0.640 431 A CB -0.291 18.038 19.000 -1.117 0.000 0.825 431 A HN 0.479 nan 8.150 nan 0.000 0.447 432 Y N -2.129 118.104 120.300 -0.111 0.000 2.527 432 Y HA 0.228 4.779 4.550 0.001 0.000 0.247 432 Y C 0.590 176.458 175.900 -0.053 0.000 1.138 432 Y CA -0.201 57.853 58.100 -0.075 0.000 1.228 432 Y CB 0.405 38.817 38.460 -0.079 0.000 1.252 432 Y HN 0.331 nan 8.280 nan 0.000 0.531 433 N N 0.774 119.491 118.700 0.028 0.000 2.741 433 N HA -0.204 4.537 4.740 0.001 0.000 0.251 433 N C -0.900 174.629 175.510 0.032 0.000 1.112 433 N CA 0.772 53.891 53.050 0.116 0.000 0.750 433 N CB -0.996 37.651 38.487 0.265 0.000 1.119 433 N HN 0.352 nan 8.380 nan 0.000 0.561 434 K N -0.054 120.251 120.400 -0.158 0.000 2.201 434 K HA 0.470 4.790 4.320 0.001 0.000 0.278 434 K C -0.505 175.892 176.600 -0.339 0.000 1.027 434 K CA -0.131 56.100 56.287 -0.094 0.000 0.909 434 K CB 0.719 33.193 32.500 -0.043 0.000 1.062 434 K HN -0.029 nan 8.250 nan 0.000 0.465 435 F N 0.482 120.470 119.950 0.062 0.000 2.563 435 F HA 0.430 4.957 4.527 0.000 0.000 0.316 435 F C 0.442 176.313 175.800 0.118 0.000 1.076 435 F CA -0.505 57.548 58.000 0.088 0.000 0.921 435 F CB 2.207 41.308 39.000 0.169 0.000 1.209 435 F HN 0.611 nan 8.300 nan 0.000 0.462 436 S N 1.096 116.951 115.700 0.258 0.000 2.672 436 S HA 0.407 4.878 4.470 0.001 0.000 0.271 436 S C 0.045 174.764 174.600 0.198 0.000 1.171 436 S CA -0.694 57.620 58.200 0.190 0.000 0.817 436 S CB 0.952 64.219 63.200 0.112 0.000 1.150 436 S HN 0.546 nan 8.310 nan 0.000 0.478 437 I N 1.363 122.036 120.570 0.171 0.000 2.567 437 I HA 0.020 4.190 4.170 0.001 0.000 0.257 437 I C 1.876 178.116 176.117 0.205 0.000 1.184 437 I CA 1.517 62.953 61.300 0.227 0.000 1.451 437 I CB -0.435 37.687 38.000 0.204 0.000 1.089 437 I HN 0.583 nan 8.210 nan 0.000 0.441 438 K N 0.224 120.697 120.400 0.121 0.000 2.217 438 K HA 0.022 4.342 4.320 0.001 0.000 0.202 438 K C 2.245 178.930 176.600 0.142 0.000 1.051 438 K CA 1.317 57.650 56.287 0.077 0.000 0.952 438 K CB -0.623 31.903 32.500 0.044 0.000 0.736 438 K HN 0.549 nan 8.250 nan 0.000 0.453 439 S N 0.897 116.690 115.700 0.155 0.000 2.436 439 S HA -0.070 4.400 4.470 0.001 0.000 0.228 439 S C 1.421 176.219 174.600 0.330 0.000 1.014 439 S CA 0.756 59.057 58.200 0.168 0.000 0.950 439 S CB -0.039 63.174 63.200 0.022 0.000 0.784 439 S HN 0.101 nan 8.310 nan 0.000 0.504 440 D N 1.727 122.344 120.400 0.363 0.000 2.144 440 D HA 0.009 4.649 4.640 0.001 0.000 0.200 440 D C 2.060 178.696 176.300 0.560 0.000 0.978 440 D CA 0.699 54.986 54.000 0.477 0.000 0.833 440 D CB -0.398 40.714 40.800 0.521 0.000 0.961 440 D HN 0.297 nan 8.370 nan 0.000 0.470 441 V N 0.925 121.005 119.914 0.276 0.000 2.343 441 V HA -0.202 3.918 4.120 0.001 0.000 0.247 441 V C 2.176 178.432 176.094 0.271 0.000 1.051 441 V CA 1.259 63.538 62.300 -0.035 0.000 1.036 441 V CB -0.419 31.210 31.823 -0.325 0.000 0.654 441 V HN 0.397 nan 8.190 nan 0.000 0.451 442 W N 1.172 122.582 121.300 0.183 0.000 2.355 442 W HA -0.231 4.429 4.660 0.000 0.000 0.309 442 W C 2.464 179.226 176.519 0.405 0.000 1.206 442 W CA 2.356 59.879 57.345 0.297 0.000 1.284 442 W CB -0.535 29.049 29.460 0.206 0.000 1.145 442 W HN 0.296 nan 8.180 nan 0.000 0.502 443 A N 0.124 123.368 122.820 0.707 0.000 1.933 443 A HA -0.241 4.079 4.320 0.001 0.000 0.218 443 A C 1.918 179.812 177.584 0.515 0.000 1.175 443 A CA 1.610 54.035 52.037 0.647 0.000 0.628 443 A CB -1.587 17.749 19.000 0.560 0.000 0.814 443 A HN 0.369 nan 8.150 nan 0.000 0.444 444 F N 1.239 121.408 119.950 0.364 0.000 2.171 444 F HA -0.037 4.491 4.527 0.001 0.000 0.300 444 F C 2.240 178.148 175.800 0.181 0.000 1.090 444 F CA 1.336 59.508 58.000 0.286 0.000 1.293 444 F CB -0.580 38.662 39.000 0.403 0.000 1.013 444 F HN 0.203 nan 8.300 nan 0.000 0.486 445 G N -0.162 108.700 108.800 0.103 0.000 2.418 445 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 445 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 445 G C 1.711 176.679 174.900 0.114 0.000 1.158 445 G CA 1.180 46.142 45.100 -0.230 0.000 0.771 445 G HN 0.334 nan 8.290 nan 0.000 0.545 446 V N 0.815 120.973 119.914 0.407 0.000 2.427 446 V HA -0.098 4.022 4.120 0.001 0.000 0.248 446 V C 2.634 178.891 176.094 0.272 0.000 1.051 446 V CA 1.459 63.950 62.300 0.318 0.000 1.048 446 V CB -0.413 31.437 31.823 0.045 0.000 0.666 446 V HN 0.362 nan 8.190 nan 0.000 0.456 447 L N -0.191 121.161 121.223 0.215 0.000 2.046 447 L HA -0.133 4.208 4.340 0.001 0.000 0.208 447 L C 2.154 178.973 176.870 -0.085 0.000 1.077 447 L CA 1.770 56.680 54.840 0.117 0.000 0.747 447 L CB -0.782 41.264 42.059 -0.022 0.000 0.896 447 L HN 0.206 nan 8.230 nan 0.000 0.432 448 L N -1.816 119.221 121.223 -0.310 0.000 2.083 448 L HA -0.259 4.081 4.340 0.001 0.000 0.209 448 L C 2.415 179.272 176.870 -0.021 0.000 1.083 448 L CA 1.882 56.552 54.840 -0.282 0.000 0.752 448 L CB -0.414 41.449 42.059 -0.327 0.000 0.899 448 L HN 0.580 nan 8.230 nan 0.000 0.433 449 W N 1.068 122.331 121.300 -0.063 0.000 2.388 449 W HA -0.194 4.467 4.660 0.001 0.000 0.294 449 W C 2.362 178.879 176.519 -0.003 0.000 1.212 449 W CA 1.504 58.860 57.345 0.018 0.000 1.271 449 W CB 0.061 29.599 29.460 0.131 0.000 1.126 449 W HN 0.119 nan 8.180 nan 0.000 0.535 450 E N 0.143 120.536 120.200 0.322 0.000 2.077 450 E HA -0.249 4.101 4.350 0.001 0.000 0.193 450 E C 2.097 178.679 176.600 -0.029 0.000 0.989 450 E CA 1.733 58.255 56.400 0.204 0.000 0.800 450 E CB -0.459 29.429 29.700 0.313 0.000 0.746 450 E HN 0.381 nan 8.360 nan 0.000 0.452 451 I N 1.149 121.676 120.570 -0.073 0.000 2.202 451 I HA -0.239 3.931 4.170 0.001 0.000 0.242 451 I C 2.504 178.430 176.117 -0.318 0.000 1.091 451 I CA 0.949 62.144 61.300 -0.175 0.000 1.368 451 I CB -0.280 37.617 38.000 -0.170 0.000 1.058 451 I HN 0.063 nan 8.210 nan 0.000 0.410 452 A N 0.257 122.904 122.820 -0.290 0.000 2.125 452 A HA -0.163 4.157 4.320 0.001 0.000 0.219 452 A C 2.091 179.436 177.584 -0.397 0.000 1.156 452 A CA 1.988 53.827 52.037 -0.330 0.000 0.671 452 A CB -0.883 17.970 19.000 -0.245 0.000 0.794 452 A HN 0.549 nan 8.150 nan 0.000 0.459 453 T N -6.886 107.393 114.554 -0.458 0.000 3.092 453 T HA 0.266 4.616 4.350 0.001 0.000 0.258 453 T C 0.217 174.874 174.700 -0.072 0.000 1.031 453 T CA 0.014 61.886 62.100 -0.379 0.000 0.925 453 T CB -0.645 67.773 68.868 -0.749 0.000 1.036 453 T HN 0.476 nan 8.240 nan 0.000 0.544 454 Y N 1.252 121.473 120.300 -0.131 0.000 3.389 454 Y HA -0.100 4.450 4.550 0.001 0.000 0.213 454 Y C 1.386 177.274 175.900 -0.021 0.000 1.272 454 Y CA 0.876 58.941 58.100 -0.058 0.000 1.444 454 Y CB -2.004 36.420 38.460 -0.060 0.000 1.445 454 Y HN 0.750 nan 8.280 nan 0.000 0.583 455 G N -0.758 108.083 108.800 0.069 0.000 2.142 455 G HA2 -0.311 3.650 3.960 0.001 0.000 0.225 455 G HA3 -0.311 3.650 3.960 0.001 0.000 0.225 455 G C 0.245 175.238 174.900 0.156 0.000 1.015 455 G CA -0.012 45.167 45.100 0.131 0.000 0.716 455 G HN 0.417 nan 8.290 nan 0.000 0.508 456 M N 0.763 120.428 119.600 0.108 0.000 2.240 456 M HA 0.349 4.829 4.480 0.001 0.000 0.333 456 M C 1.285 177.811 176.300 0.376 0.000 1.110 456 M CA 0.134 55.546 55.300 0.188 0.000 1.173 456 M CB 1.008 33.665 32.600 0.094 0.000 1.458 456 M HN 0.262 nan 8.290 nan 0.000 0.458 457 S N 2.389 118.282 115.700 0.322 0.000 2.531 457 S HA 0.279 4.750 4.470 0.001 0.000 0.279 457 S C -2.318 172.423 174.600 0.236 0.000 1.305 457 S CA -1.397 56.976 58.200 0.289 0.000 1.058 457 S CB 0.356 63.684 63.200 0.214 0.000 0.899 457 S HN 0.280 nan 8.310 nan 0.000 0.493 458 P HA 0.173 nan 4.420 nan 0.000 0.272 458 P C -0.806 176.294 177.300 -0.333 0.000 1.223 458 P CA -0.004 62.765 63.100 -0.551 0.000 0.784 458 P CB -0.056 31.186 31.700 -0.763 0.000 0.923 459 Y N -1.259 118.734 120.300 -0.512 0.000 3.037 459 Y HA -0.170 4.380 4.550 0.001 0.000 0.204 459 Y C -1.447 174.389 175.900 -0.107 0.000 1.275 459 Y CA -0.434 57.511 58.100 -0.258 0.000 1.066 459 Y CB -2.132 36.194 38.460 -0.223 0.000 1.305 459 Y HN 0.367 nan 8.280 nan 0.000 0.499 460 P HA 0.116 nan 4.420 nan 0.000 0.260 460 P C 1.179 178.525 177.300 0.076 0.000 1.207 460 P CA 1.844 65.001 63.100 0.094 0.000 0.780 460 P CB 0.992 32.766 31.700 0.124 0.000 0.789 461 G N 3.696 112.536 108.800 0.067 0.000 2.205 461 G HA2 -0.276 3.684 3.960 0.001 0.000 0.261 461 G HA3 -0.276 3.684 3.960 0.001 0.000 0.261 461 G C 0.270 175.183 174.900 0.021 0.000 0.980 461 G CA -0.078 45.048 45.100 0.044 0.000 0.632 461 G HN 0.572 nan 8.290 nan 0.000 0.533 462 I N 3.553 124.137 120.570 0.023 0.000 2.460 462 I HA 0.170 4.341 4.170 0.001 0.000 0.297 462 I C 0.414 176.505 176.117 -0.044 0.000 1.139 462 I CA -0.526 60.755 61.300 -0.031 0.000 1.340 462 I CB -0.139 37.827 38.000 -0.058 0.000 1.444 462 I HN 0.277 nan 8.210 nan 0.000 0.557 463 D N 6.423 126.802 120.400 -0.035 0.000 2.836 463 D HA -0.182 4.459 4.640 0.001 0.000 0.220 463 D C 1.049 177.322 176.300 -0.046 0.000 1.094 463 D CA 0.180 54.163 54.000 -0.028 0.000 0.820 463 D CB 1.073 41.857 40.800 -0.025 0.000 1.171 463 D HN 0.473 nan 8.370 nan 0.000 0.507 464 L N 1.762 122.967 121.223 -0.030 0.000 2.351 464 L HA -0.242 4.098 4.340 0.001 0.000 0.220 464 L C 2.498 179.340 176.870 -0.046 0.000 1.127 464 L CA 1.654 56.468 54.840 -0.042 0.000 0.786 464 L CB -0.611 41.445 42.059 -0.005 0.000 0.914 464 L HN 0.591 nan 8.230 nan 0.000 0.443 465 S N -0.916 114.761 115.700 -0.038 0.000 2.428 465 S HA -0.155 4.315 4.470 0.001 0.000 0.230 465 S C 1.670 176.250 174.600 -0.033 0.000 1.014 465 S CA 0.586 58.766 58.200 -0.033 0.000 0.957 465 S CB 0.045 63.229 63.200 -0.027 0.000 0.784 465 S HN 0.441 nan 8.310 nan 0.000 0.499 466 Q N 0.455 120.225 119.800 -0.051 0.000 2.247 466 Q HA 0.339 4.679 4.340 0.001 0.000 0.211 466 Q C 2.033 177.994 176.000 -0.064 0.000 0.861 466 Q CA 0.106 55.879 55.803 -0.049 0.000 0.949 466 Q CB 0.115 28.811 28.738 -0.071 0.000 1.115 466 Q HN 0.484 nan 8.270 nan 0.000 0.507 467 V N 0.518 120.373 119.914 -0.097 0.000 2.255 467 V HA -0.311 3.809 4.120 0.001 0.000 0.247 467 V C 2.019 178.087 176.094 -0.044 0.000 1.051 467 V CA 2.116 64.319 62.300 -0.163 0.000 1.018 467 V CB -0.741 30.907 31.823 -0.292 0.000 0.641 467 V HN 0.334 nan 8.190 nan 0.000 0.445 468 Y N 0.882 121.129 120.300 -0.088 0.000 2.145 468 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 468 Y C 2.719 178.644 175.900 0.042 0.000 1.145 468 Y CA 2.348 60.438 58.100 -0.016 0.000 1.148 468 Y CB -0.164 38.274 38.460 -0.036 0.000 0.981 468 Y HN 0.390 nan 8.280 nan 0.000 0.507 469 E N 0.030 120.331 120.200 0.168 0.000 2.058 469 E HA -0.239 4.112 4.350 0.001 0.000 0.194 469 E C 2.088 178.670 176.600 -0.030 0.000 0.997 469 E CA 1.795 58.235 56.400 0.067 0.000 0.801 469 E CB -0.369 29.362 29.700 0.052 0.000 0.746 469 E HN 0.595 nan 8.360 nan 0.000 0.450 470 L N 0.464 121.668 121.223 -0.030 0.000 2.017 470 L HA -0.199 4.141 4.340 0.001 0.000 0.208 470 L C 2.640 179.554 176.870 0.073 0.000 1.073 470 L CA 0.922 55.754 54.840 -0.014 0.000 0.745 470 L CB -0.396 41.606 42.059 -0.094 0.000 0.894 470 L HN 0.258 nan 8.230 nan 0.000 0.432 471 L N -0.439 120.828 121.223 0.074 0.000 2.079 471 L HA -0.239 4.102 4.340 0.001 0.000 0.210 471 L C 2.577 179.465 176.870 0.030 0.000 1.081 471 L CA 1.314 56.254 54.840 0.167 0.000 0.752 471 L CB -0.513 41.675 42.059 0.214 0.000 0.896 471 L HN 0.351 nan 8.230 nan 0.000 0.433 472 E N 0.652 120.705 120.200 -0.245 0.000 2.204 472 E HA -0.204 4.147 4.350 0.001 0.000 0.195 472 E C 1.439 177.749 176.600 -0.485 0.000 0.990 472 E CA 0.930 56.876 56.400 -0.757 0.000 0.821 472 E CB 0.210 29.554 29.700 -0.593 0.000 0.750 472 E HN 0.409 nan 8.360 nan 0.000 0.477 473 K N 0.346 120.620 120.400 -0.211 0.000 2.437 473 K HA -0.007 4.313 4.320 0.001 0.000 0.198 473 K C -0.160 176.412 176.600 -0.047 0.000 1.024 473 K CA 0.432 56.648 56.287 -0.119 0.000 1.148 473 K CB 0.389 32.858 32.500 -0.051 0.000 0.860 473 K HN 0.028 nan 8.250 nan 0.000 0.515 474 D N -0.636 119.738 120.400 -0.043 0.000 3.090 474 D HA -0.244 4.396 4.640 0.001 0.000 0.215 474 D C -0.756 175.591 176.300 0.079 0.000 1.140 474 D CA 0.538 54.555 54.000 0.029 0.000 0.937 474 D CB -1.398 39.404 40.800 0.003 0.000 1.108 474 D HN 0.396 nan 8.370 nan 0.000 0.420 475 Y N 1.096 121.407 120.300 0.018 0.000 2.346 475 Y HA 0.518 5.069 4.550 0.000 0.000 0.330 475 Y C 0.303 176.233 175.900 0.050 0.000 1.178 475 Y CA 0.159 58.279 58.100 0.034 0.000 1.331 475 Y CB 0.524 38.994 38.460 0.017 0.000 1.253 475 Y HN -0.093 nan 8.280 nan 0.000 0.529 476 R N 5.305 125.248 120.500 -0.928 0.000 2.739 476 R HA 0.333 4.673 4.340 0.001 0.000 0.271 476 R C -0.929 174.842 176.300 -0.881 0.000 1.010 476 R CA -1.166 54.538 56.100 -0.661 0.000 0.897 476 R CB 1.702 31.886 30.300 -0.193 0.000 1.236 476 R HN 0.861 nan 8.270 nan 0.000 0.466 477 M N 1.126 120.309 119.600 -0.694 0.000 2.252 477 M HA 0.009 4.489 4.480 0.001 0.000 0.321 477 M C 0.737 177.041 176.300 0.008 0.000 1.070 477 M CA 0.510 55.531 55.300 -0.464 0.000 1.143 477 M CB 0.169 32.226 32.600 -0.906 0.000 1.498 477 M HN 0.368 nan 8.290 nan 0.000 0.445 478 E N 1.626 121.871 120.200 0.076 0.000 2.374 478 E HA 0.135 4.485 4.350 0.001 0.000 0.260 478 E C -0.403 176.205 176.600 0.014 0.000 1.101 478 E CA -0.284 56.158 56.400 0.070 0.000 0.907 478 E CB 0.681 30.410 29.700 0.048 0.000 1.014 478 E HN 0.415 nan 8.360 nan 0.000 0.427 479 R N 3.425 123.575 120.500 -0.584 0.000 2.484 479 R HA 0.108 4.448 4.340 0.001 0.000 0.293 479 R C -2.024 174.135 176.300 -0.235 0.000 1.023 479 R CA -1.117 54.503 56.100 -0.800 0.000 1.037 479 R CB 0.048 29.682 30.300 -1.110 0.000 0.951 479 R HN 0.382 nan 8.270 nan 0.000 0.418 480 P HA -0.066 nan 4.420 nan 0.000 0.269 480 P C -1.088 176.125 177.300 -0.145 0.000 1.215 480 P CA -0.103 62.877 63.100 -0.200 0.000 0.780 480 P CB 0.525 31.991 31.700 -0.390 0.000 0.898 481 E N 1.569 121.704 120.200 -0.108 0.000 2.585 481 E HA 0.093 4.444 4.350 0.001 0.000 0.252 481 E C 1.058 177.624 176.600 -0.058 0.000 0.981 481 E CA 0.897 57.255 56.400 -0.069 0.000 0.943 481 E CB -0.678 28.995 29.700 -0.045 0.000 0.923 481 E HN 0.751 nan 8.360 nan 0.000 0.486 482 G N 3.412 112.184 108.800 -0.048 0.000 2.212 482 G HA2 -0.354 3.606 3.960 0.001 0.000 0.266 482 G HA3 -0.354 3.606 3.960 0.001 0.000 0.266 482 G C 0.416 175.297 174.900 -0.032 0.000 0.978 482 G CA 0.096 45.178 45.100 -0.029 0.000 0.632 482 G HN 0.759 nan 8.290 nan 0.000 0.537 483 C N 4.085 123.351 119.300 -0.056 0.000 2.648 483 C HA 0.534 4.995 4.460 0.001 0.000 0.415 483 C C -0.761 174.220 174.990 -0.014 0.000 1.366 483 C CA -1.382 57.611 59.018 -0.041 0.000 1.756 483 C CB -0.033 27.671 27.740 -0.059 0.000 2.549 483 C HN 0.476 nan 8.230 nan 0.000 0.597 484 P HA 0.092 nan 4.420 nan 0.000 0.269 484 P C 0.436 177.757 177.300 0.036 0.000 1.209 484 P CA 0.426 63.534 63.100 0.013 0.000 0.776 484 P CB 0.571 32.279 31.700 0.013 0.000 0.876 485 E N 2.932 123.152 120.200 0.033 0.000 2.070 485 E HA -0.238 4.113 4.350 0.001 0.000 0.197 485 E C 1.548 178.181 176.600 0.055 0.000 1.004 485 E CA 1.957 58.395 56.400 0.063 0.000 0.805 485 E CB -0.391 29.332 29.700 0.038 0.000 0.744 485 E HN 0.387 nan 8.360 nan 0.000 0.451 486 K N -0.631 119.772 120.400 0.006 0.000 2.209 486 K HA -0.079 4.241 4.320 0.001 0.000 0.204 486 K C 2.068 178.631 176.600 -0.062 0.000 1.048 486 K CA 1.150 57.413 56.287 -0.040 0.000 0.940 486 K CB 0.005 32.468 32.500 -0.063 0.000 0.729 486 K HN 0.047 nan 8.250 nan 0.000 0.451 487 V N 0.280 120.185 119.914 -0.015 0.000 2.379 487 V HA -0.231 3.890 4.120 0.001 0.000 0.245 487 V C 1.939 178.042 176.094 0.015 0.000 1.044 487 V CA 1.439 63.739 62.300 0.000 0.000 1.036 487 V CB -0.476 31.386 31.823 0.065 0.000 0.664 487 V HN 0.262 nan 8.190 nan 0.000 0.453 488 Y N 1.363 121.619 120.300 -0.072 0.000 2.242 488 Y HA -0.177 4.373 4.550 0.001 0.000 0.291 488 Y C 2.472 178.293 175.900 -0.132 0.000 1.137 488 Y CA 1.709 59.758 58.100 -0.085 0.000 1.181 488 Y CB -0.188 38.252 38.460 -0.032 0.000 0.989 488 Y HN 0.385 nan 8.280 nan 0.000 0.527 489 E N -0.108 119.991 120.200 -0.169 0.000 2.110 489 E HA -0.214 4.136 4.350 0.001 0.000 0.193 489 E C 2.270 178.695 176.600 -0.293 0.000 0.988 489 E CA 1.187 57.440 56.400 -0.246 0.000 0.804 489 E CB -0.295 29.330 29.700 -0.125 0.000 0.745 489 E HN 0.476 nan 8.360 nan 0.000 0.458 490 L N 0.340 121.414 121.223 -0.248 0.000 2.046 490 L HA -0.198 4.142 4.340 0.001 0.000 0.208 490 L C 2.537 179.188 176.870 -0.364 0.000 1.077 490 L CA 0.997 55.693 54.840 -0.239 0.000 0.747 490 L CB -0.149 41.802 42.059 -0.179 0.000 0.896 490 L HN 0.249 nan 8.230 nan 0.000 0.432 491 M N -1.206 118.088 119.600 -0.510 0.000 2.080 491 M HA -0.221 4.259 4.480 0.001 0.000 0.260 491 M C 2.308 177.828 176.300 -1.299 0.000 1.068 491 M CA 1.581 56.272 55.300 -1.015 0.000 1.109 491 M CB -0.329 31.636 32.600 -1.058 0.000 1.342 491 M HN 0.139 nan 8.290 nan 0.000 0.405 492 R N 0.044 120.018 120.500 -0.876 0.000 2.115 492 R HA -0.009 4.332 4.340 0.001 0.000 0.230 492 R C 2.154 178.251 176.300 -0.339 0.000 1.111 492 R CA 1.483 57.265 56.100 -0.530 0.000 0.976 492 R CB -1.140 28.893 30.300 -0.445 0.000 0.870 492 R HN 0.422 nan 8.270 nan 0.000 0.445 493 A N 0.289 122.909 122.820 -0.333 0.000 1.930 493 A HA -0.135 4.186 4.320 0.001 0.000 0.217 493 A C 2.506 179.968 177.584 -0.203 0.000 1.175 493 A CA 1.322 53.236 52.037 -0.204 0.000 0.627 493 A CB -0.745 18.148 19.000 -0.178 0.000 0.815 493 A HN 0.372 nan 8.150 nan 0.000 0.443 494 C N -2.166 116.926 119.300 -0.347 0.000 2.435 494 C HA -0.090 4.370 4.460 0.001 0.000 0.279 494 C C 1.515 176.357 174.990 -0.247 0.000 1.321 494 C CA -0.078 58.754 59.018 -0.309 0.000 1.752 494 C CB -1.413 26.074 27.740 -0.421 0.000 1.959 494 C HN 0.808 nan 8.230 nan 0.000 0.500 495 W N 1.020 122.055 121.300 -0.442 0.000 3.391 495 W HA 0.289 4.949 4.660 0.000 0.000 0.372 495 W C 0.526 176.959 176.519 -0.144 0.000 1.171 495 W CA -0.525 56.350 57.345 -0.783 0.000 1.862 495 W CB -1.202 27.691 29.460 -0.945 0.000 1.048 495 W HN 0.401 nan 8.180 nan 0.000 0.726 496 Q N 0.169 120.086 119.800 0.196 0.000 2.364 496 Q HA -0.109 4.231 4.340 0.001 0.000 0.267 496 Q C 1.492 177.756 176.000 0.441 0.000 0.999 496 Q CA 0.099 56.059 55.803 0.262 0.000 0.886 496 Q CB 1.067 29.895 28.738 0.150 0.000 1.243 496 Q HN 0.347 nan 8.270 nan 0.000 0.415 497 W N 3.722 125.166 121.300 0.240 0.000 2.333 497 W HA -0.181 4.479 4.660 0.000 0.000 0.316 497 W C 0.446 177.044 176.519 0.132 0.000 1.215 497 W CA 1.082 58.544 57.345 0.194 0.000 1.278 497 W CB 0.201 29.715 29.460 0.090 0.000 1.154 497 W HN 0.567 nan 8.180 nan 0.000 0.486 498 N N 1.585 120.426 118.700 0.234 0.000 2.430 498 N HA 0.026 4.766 4.740 0.001 0.000 0.265 498 N C -1.437 174.107 175.510 0.056 0.000 1.100 498 N CA -1.485 51.626 53.050 0.101 0.000 0.961 498 N CB 1.211 39.792 38.487 0.158 0.000 1.075 498 N HN -0.070 nan 8.380 nan 0.000 0.478 499 P HA -0.168 nan 4.420 nan 0.000 0.217 499 P C 0.961 178.278 177.300 0.028 0.000 1.148 499 P CA 1.293 64.402 63.100 0.016 0.000 0.828 499 P CB 0.068 31.755 31.700 -0.022 0.000 0.783 500 S N -1.359 114.357 115.700 0.026 0.000 2.515 500 S HA -0.084 4.386 4.470 0.001 0.000 0.231 500 S C 1.439 176.055 174.600 0.026 0.000 0.987 500 S CA 0.851 59.064 58.200 0.023 0.000 0.936 500 S CB -0.872 62.342 63.200 0.023 0.000 0.766 500 S HN 0.026 nan 8.310 nan 0.000 0.528 501 D N 1.418 121.844 120.400 0.044 0.000 2.349 501 D HA 0.149 4.789 4.640 0.001 0.000 0.215 501 D C 0.583 176.898 176.300 0.024 0.000 1.016 501 D CA 0.224 54.249 54.000 0.042 0.000 0.870 501 D CB 0.089 40.933 40.800 0.072 0.000 0.917 501 D HN 0.506 nan 8.370 nan 0.000 0.524 502 R N 1.551 122.064 120.500 0.021 0.000 2.490 502 R HA 0.290 4.630 4.340 0.001 0.000 0.278 502 R C -2.118 174.146 176.300 -0.060 0.000 1.069 502 R CA -1.311 54.782 56.100 -0.013 0.000 1.080 502 R CB 0.385 30.691 30.300 0.011 0.000 1.030 502 R HN 0.017 nan 8.270 nan 0.000 0.491 503 P HA 0.004 nan 4.420 nan 0.000 0.274 503 P C -0.581 176.614 177.300 -0.175 0.000 1.246 503 P CA -0.362 62.669 63.100 -0.114 0.000 0.795 503 P CB 0.944 32.574 31.700 -0.117 0.000 1.006 504 S N 0.017 115.638 115.700 -0.131 0.000 2.645 504 S HA 0.245 4.715 4.470 0.001 0.000 0.266 504 S C 1.010 175.507 174.600 -0.171 0.000 1.258 504 S CA -0.369 57.748 58.200 -0.138 0.000 0.990 504 S CB -0.036 63.147 63.200 -0.029 0.000 0.967 504 S HN 0.237 nan 8.310 nan 0.000 0.556 505 F N 0.680 120.605 119.950 -0.043 0.000 2.293 505 F HA 0.109 4.636 4.527 0.000 0.000 0.300 505 F C 2.708 178.488 175.800 -0.033 0.000 1.086 505 F CA 1.011 58.958 58.000 -0.088 0.000 1.375 505 F CB -1.047 37.880 39.000 -0.123 0.000 1.045 505 F HN 0.775 nan 8.300 nan 0.000 0.516 506 A N 0.062 122.972 122.820 0.151 0.000 1.902 506 A HA -0.213 4.107 4.320 0.001 0.000 0.217 506 A C 2.124 179.775 177.584 0.111 0.000 1.181 506 A CA 1.889 53.997 52.037 0.117 0.000 0.623 506 A CB -0.704 18.341 19.000 0.075 0.000 0.818 506 A HN 0.431 nan 8.150 nan 0.000 0.443 507 E N -0.464 119.767 120.200 0.052 0.000 2.106 507 E HA -0.096 4.254 4.350 0.001 0.000 0.192 507 E C 1.847 178.456 176.600 0.014 0.000 0.984 507 E CA 1.008 57.418 56.400 0.018 0.000 0.806 507 E CB -0.247 29.439 29.700 -0.023 0.000 0.750 507 E HN 0.700 nan 8.360 nan 0.000 0.458 508 I N 0.848 121.434 120.570 0.028 0.000 2.202 508 I HA -0.283 3.887 4.170 0.001 0.000 0.242 508 I C 2.716 178.949 176.117 0.194 0.000 1.091 508 I CA 1.152 62.491 61.300 0.065 0.000 1.368 508 I CB -0.366 37.657 38.000 0.039 0.000 1.058 508 I HN 0.258 nan 8.210 nan 0.000 0.410 509 H N 0.902 120.057 119.070 0.141 0.000 2.290 509 H HA -0.256 4.300 4.556 0.000 0.000 0.298 509 H C 2.193 177.601 175.328 0.133 0.000 1.087 509 H CA 2.162 58.318 56.048 0.179 0.000 1.291 509 H CB -0.019 29.806 29.762 0.104 0.000 1.369 509 H HN 0.214 nan 8.280 nan 0.000 0.492 510 Q N 1.058 120.918 119.800 0.100 0.000 2.242 510 Q HA -0.156 4.185 4.340 0.001 0.000 0.211 510 Q C 2.145 178.102 176.000 -0.071 0.000 0.992 510 Q CA 2.080 57.895 55.803 0.021 0.000 0.889 510 Q CB -0.624 28.145 28.738 0.053 0.000 0.913 510 Q HN 0.558 nan 8.270 nan 0.000 0.422 511 A N -1.257 121.506 122.820 -0.095 0.000 1.874 511 A HA -0.016 4.304 4.320 0.001 0.000 0.214 511 A C 1.807 179.238 177.584 -0.254 0.000 1.189 511 A CA 1.068 52.984 52.037 -0.203 0.000 0.615 511 A CB -0.713 18.101 19.000 -0.311 0.000 0.830 511 A HN 0.406 nan 8.150 nan 0.000 0.443 512 F N 0.011 119.898 119.950 -0.104 0.000 2.206 512 F HA -0.036 4.492 4.527 0.000 0.000 0.298 512 F C 2.319 178.060 175.800 -0.098 0.000 1.090 512 F CA 1.544 59.499 58.000 -0.076 0.000 1.323 512 F CB -0.374 38.596 39.000 -0.049 0.000 1.028 512 F HN 0.286 nan 8.300 nan 0.000 0.492 513 E N 0.102 120.197 120.200 -0.174 0.000 2.085 513 E HA -0.179 4.171 4.350 0.001 0.000 0.194 513 E C 2.081 178.728 176.600 0.078 0.000 0.994 513 E CA 2.222 58.567 56.400 -0.092 0.000 0.801 513 E CB -0.490 29.052 29.700 -0.263 0.000 0.743 513 E HN 0.252 nan 8.360 nan 0.000 0.453 514 T N 0.248 114.802 114.554 0.001 0.000 2.668 514 T HA -0.135 4.215 4.350 0.001 0.000 0.262 514 T C 1.908 176.623 174.700 0.025 0.000 1.045 514 T CA 1.690 63.794 62.100 0.007 0.000 1.152 514 T CB -0.280 68.570 68.868 -0.031 0.000 0.864 514 T HN 0.184 nan 8.240 nan 0.000 0.419 515 M N 0.125 119.734 119.600 0.015 0.000 2.195 515 M HA -0.079 4.402 4.480 0.001 0.000 0.260 515 M C 2.079 178.456 176.300 0.127 0.000 1.066 515 M CA 1.575 56.897 55.300 0.037 0.000 1.089 515 M CB -0.460 32.140 32.600 -0.000 0.000 1.377 515 M HN 0.205 nan 8.290 nan 0.000 0.411 516 F N 1.365 121.352 119.950 0.062 0.000 2.146 516 F HA -0.211 4.316 4.527 0.000 0.000 0.298 516 F C 2.499 178.334 175.800 0.058 0.000 1.096 516 F CA 1.544 59.599 58.000 0.092 0.000 1.275 516 F CB -0.332 38.751 39.000 0.138 0.000 1.008 516 F HN 0.096 nan 8.300 nan 0.000 0.480 517 Q N 0.816 120.545 119.800 -0.117 0.000 2.123 517 Q HA -0.074 4.266 4.340 0.001 0.000 0.199 517 Q C 0.912 176.808 176.000 -0.172 0.000 0.966 517 Q CA 0.900 56.578 55.803 -0.210 0.000 0.845 517 Q CB -0.639 28.070 28.738 -0.049 0.000 0.907 517 Q HN 0.546 nan 8.270 nan 0.000 0.439 518 E N 0.000 120.144 120.200 -0.093 0.000 2.725 518 E HA 0.000 4.350 4.350 0.001 0.000 0.291 518 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 518 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 518 E HN 0.000 nan 8.360 nan 0.000 0.440