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 2bhr_1_B DATA FIRST_RESID 170 DATA SEQUENCE ASIEDNPEIE DDIFRKKRLT IMDLHPGAGK TKRYLPAIVR EAIKRGLRTL DATA SEQUENCE ILAPTRVVAA EMEEALRGLP IRYQXXXXXX XXXXREIVDL MCHATFTMRL DATA SEQUENCE LSPIRVPNYN LIIMDEAHFT DPASIAARGY ISTRVEMGEA AGIFMTATPP DATA SEQUENCE GSRDPFPQSN APIMDEEREI PERSWNSGHE WVTDFKGKTV WFVPSIKAGN DATA SEQUENCE DIAACLRKNG KKVIQLSRKT FDSEYIKTRT NDWDFVVTTD ISEMGANFKA DATA SEQUENCE ERVIDPRRCM KPVILTDGEE RVILAGPMPV THSSAAQRRG RVGRNPKNEN DATA SEQUENCE DQYIYMGEPL ENDEDCAHWK EAKMLLDNIN TPEGIIPSMF EPEREKVDAI DATA SEQUENCE DGEYRLRGEA RKTFVDLMRR GDLPVWLAYR VAAEGINYAD RRWCFDGVKN DATA SEQUENCE NQILEENVEV EIWTKEGERK KLKPRWLDAR IYSDPLALKE FKEFAAGRK 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 170 A HA 0.000 nan 4.320 nan 0.000 0.244 170 A C 0.000 177.580 177.584 -0.006 0.000 1.274 170 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 170 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 171 S N 1.877 117.573 115.700 -0.006 0.000 2.359 171 S HA -0.200 4.270 4.470 0.001 0.000 0.222 171 S C 1.938 176.529 174.600 -0.016 0.000 1.038 171 S CA 2.062 60.257 58.200 -0.009 0.000 1.051 171 S CB -0.521 62.677 63.200 -0.005 0.000 0.944 171 S HN 1.205 nan 8.310 nan 0.000 0.433 172 I N 1.153 121.715 120.570 -0.013 0.000 2.182 172 I HA -0.321 3.849 4.170 0.001 0.000 0.248 172 I C 2.292 178.386 176.117 -0.038 0.000 1.073 172 I CA 2.347 63.634 61.300 -0.022 0.000 1.335 172 I CB -0.362 37.632 38.000 -0.009 0.000 1.031 172 I HN 0.360 nan 8.210 nan 0.000 0.420 173 E N 0.902 121.086 120.200 -0.027 0.000 2.108 173 E HA -0.282 4.069 4.350 0.001 0.000 0.203 173 E C 1.577 178.150 176.600 -0.045 0.000 1.022 173 E CA 2.227 58.609 56.400 -0.030 0.000 0.823 173 E CB -0.072 29.618 29.700 -0.017 0.000 0.744 173 E HN 0.609 nan 8.360 nan 0.000 0.456 174 D N -1.638 118.736 120.400 -0.044 0.000 2.454 174 D HA 0.093 4.733 4.640 0.001 0.000 0.219 174 D C -0.279 175.981 176.300 -0.067 0.000 1.081 174 D CA 0.112 54.082 54.000 -0.051 0.000 0.867 174 D CB 0.245 41.027 40.800 -0.029 0.000 1.054 174 D HN 0.046 nan 8.370 nan 0.000 0.500 175 N N 2.052 120.717 118.700 -0.058 0.000 2.918 175 N HA 0.256 4.996 4.740 0.001 0.000 0.270 175 N C -2.687 172.789 175.510 -0.056 0.000 1.536 175 N CA -0.926 52.093 53.050 -0.053 0.000 0.877 175 N CB 1.862 40.337 38.487 -0.020 0.000 1.190 175 N HN -0.045 nan 8.380 nan 0.000 0.492 176 P HA -0.065 nan 4.420 nan 0.000 0.267 176 P C 0.148 177.455 177.300 0.011 0.000 1.201 176 P CA 0.289 63.340 63.100 -0.083 0.000 0.775 176 P CB 1.004 32.554 31.700 -0.250 0.000 0.854 177 E N 1.683 121.915 120.200 0.053 0.000 2.289 177 E HA 0.198 4.548 4.350 0.001 0.000 0.278 177 E C -0.752 175.923 176.600 0.125 0.000 1.032 177 E CA -0.492 55.954 56.400 0.077 0.000 0.854 177 E CB 0.273 30.010 29.700 0.062 0.000 1.046 177 E HN 0.180 nan 8.360 nan 0.000 0.409 178 I N 4.522 125.185 120.570 0.155 0.000 2.336 178 I HA 0.052 4.222 4.170 0.001 0.000 0.292 178 I C 0.327 176.563 176.117 0.199 0.000 0.991 178 I CA -0.407 61.010 61.300 0.195 0.000 1.227 178 I CB 1.408 39.570 38.000 0.271 0.000 1.366 178 I HN 0.451 nan 8.210 nan 0.000 0.466 179 E N 4.027 124.307 120.200 0.133 0.000 2.652 179 E HA -0.180 4.170 4.350 0.001 0.000 0.255 179 E C 0.716 177.434 176.600 0.196 0.000 0.952 179 E CA 0.443 56.911 56.400 0.113 0.000 0.947 179 E CB 0.442 30.174 29.700 0.053 0.000 0.912 179 E HN 0.554 nan 8.360 nan 0.000 0.489 180 D N 2.980 123.487 120.400 0.179 0.000 2.218 180 D HA -0.187 4.454 4.640 0.001 0.000 0.204 180 D C 1.158 177.604 176.300 0.243 0.000 0.976 180 D CA 1.189 55.322 54.000 0.222 0.000 0.853 180 D CB 0.148 41.005 40.800 0.095 0.000 0.939 180 D HN 0.407 nan 8.370 nan 0.000 0.481 181 D N -0.964 119.517 120.400 0.134 0.000 2.350 181 D HA -0.078 4.562 4.640 0.001 0.000 0.216 181 D C 1.755 178.088 176.300 0.055 0.000 0.968 181 D CA 0.280 54.331 54.000 0.085 0.000 0.894 181 D CB 0.024 40.847 40.800 0.039 0.000 0.909 181 D HN 0.217 nan 8.370 nan 0.000 0.520 182 I N 0.026 120.614 120.570 0.029 0.000 2.394 182 I HA -0.205 3.965 4.170 0.001 0.000 0.251 182 I C 1.121 177.081 176.117 -0.263 0.000 1.136 182 I CA 0.968 62.152 61.300 -0.194 0.000 1.425 182 I CB -0.874 36.876 38.000 -0.416 0.000 1.079 182 I HN 0.074 nan 8.210 nan 0.000 0.425 183 F N 0.394 120.333 119.950 -0.019 0.000 2.765 183 F HA 0.197 4.725 4.527 0.001 0.000 0.302 183 F C 1.240 177.029 175.800 -0.019 0.000 1.111 183 F CA -0.482 57.507 58.000 -0.018 0.000 1.359 183 F CB -0.547 38.448 39.000 -0.009 0.000 1.097 183 F HN -0.184 nan 8.300 nan 0.000 0.577 184 R N 1.912 122.498 120.500 0.143 0.000 2.442 184 R HA 0.168 4.508 4.340 0.001 0.000 0.291 184 R C 0.165 176.485 176.300 0.033 0.000 1.069 184 R CA -0.128 56.019 56.100 0.078 0.000 1.022 184 R CB 0.250 30.583 30.300 0.054 0.000 0.976 184 R HN 0.089 nan 8.270 nan 0.000 0.443 185 K N 2.647 123.065 120.400 0.029 0.000 2.380 185 K HA -0.081 4.240 4.320 0.001 0.000 0.267 185 K C 0.266 176.862 176.600 -0.006 0.000 0.990 185 K CA 0.438 56.730 56.287 0.009 0.000 0.946 185 K CB 0.300 32.807 32.500 0.012 0.000 0.937 185 K HN 0.578 nan 8.250 nan 0.000 0.491 186 K N 0.417 120.805 120.400 -0.020 0.000 3.446 186 K HA -0.197 4.124 4.320 0.001 0.000 0.312 186 K C -0.939 175.640 176.600 -0.036 0.000 1.329 186 K CA 0.826 57.098 56.287 -0.025 0.000 0.935 186 K CB -0.385 32.106 32.500 -0.013 0.000 1.281 186 K HN 0.449 nan 8.250 nan 0.000 0.457 187 R N 0.551 121.020 120.500 -0.052 0.000 2.460 187 R HA 0.572 4.912 4.340 0.001 0.000 0.303 187 R C -1.149 175.072 176.300 -0.132 0.000 0.968 187 R CA -0.667 55.389 56.100 -0.074 0.000 0.889 187 R CB 1.337 31.598 30.300 -0.066 0.000 1.123 187 R HN 0.137 nan 8.270 nan 0.000 0.455 188 L N 2.134 123.267 121.223 -0.151 0.000 2.485 188 L HA 0.438 4.779 4.340 0.001 0.000 0.260 188 L C -1.116 175.615 176.870 -0.232 0.000 0.998 188 L CA 0.050 54.729 54.840 -0.268 0.000 0.883 188 L CB 1.753 43.655 42.059 -0.261 0.000 1.196 188 L HN 0.581 nan 8.230 nan 0.000 0.443 189 T N 5.665 120.065 114.554 -0.257 0.000 2.771 189 T HA 0.504 4.854 4.350 0.001 0.000 0.291 189 T C 0.146 174.755 174.700 -0.153 0.000 0.954 189 T CA -0.207 61.788 62.100 -0.175 0.000 1.045 189 T CB 0.749 69.517 68.868 -0.167 0.000 0.917 189 T HN 0.239 nan 8.240 nan 0.000 0.484 190 I N 4.337 124.874 120.570 -0.055 0.000 2.291 190 I HA 0.243 4.413 4.170 0.001 0.000 0.290 190 I C 0.406 176.523 176.117 0.001 0.000 1.050 190 I CA -0.362 60.956 61.300 0.030 0.000 1.245 190 I CB 0.722 38.784 38.000 0.102 0.000 1.405 190 I HN 0.629 nan 8.210 nan 0.000 0.478 191 M N 5.537 125.131 119.600 -0.010 0.000 2.725 191 M HA 0.132 4.612 4.480 0.001 0.000 0.322 191 M C 0.511 176.786 176.300 -0.041 0.000 1.393 191 M CA -0.194 55.071 55.300 -0.058 0.000 1.452 191 M CB -0.051 32.487 32.600 -0.103 0.000 1.242 191 M HN 0.334 nan 8.290 nan 0.000 0.487 192 D N 2.561 122.946 120.400 -0.026 0.000 2.387 192 D HA -0.007 4.634 4.640 0.001 0.000 0.257 192 D C 0.358 176.643 176.300 -0.024 0.000 1.198 192 D CA 0.511 54.506 54.000 -0.009 0.000 0.945 192 D CB -0.096 40.706 40.800 0.003 0.000 0.907 192 D HN 0.538 nan 8.370 nan 0.000 0.518 193 L N 2.705 123.883 121.223 -0.075 0.000 2.601 193 L HA -0.062 4.278 4.340 0.001 0.000 0.277 193 L C 1.531 178.348 176.870 -0.089 0.000 1.219 193 L CA 0.218 54.992 54.840 -0.111 0.000 0.915 193 L CB -0.094 41.846 42.059 -0.199 0.000 1.160 193 L HN 0.232 nan 8.230 nan 0.000 0.494 194 H N 3.675 122.726 119.070 -0.031 0.000 2.771 194 H HA 0.211 4.767 4.556 0.001 0.000 0.364 194 H C -2.559 172.761 175.328 -0.013 0.000 1.133 194 H CA -2.317 53.717 56.048 -0.023 0.000 1.423 194 H CB -0.023 29.731 29.762 -0.013 0.000 1.425 194 H HN 0.325 nan 8.280 nan 0.000 0.606 195 P HA -0.032 nan 4.420 nan 0.000 0.261 195 P C 0.978 178.225 177.300 -0.088 0.000 1.165 195 P CA 2.260 65.331 63.100 -0.047 0.000 0.759 195 P CB 0.130 31.844 31.700 0.024 0.000 0.772 196 G N 2.733 111.480 108.800 -0.087 0.000 2.176 196 G HA2 -0.300 3.660 3.960 0.001 0.000 0.253 196 G HA3 -0.300 3.660 3.960 0.001 0.000 0.253 196 G C 0.938 175.764 174.900 -0.123 0.000 0.979 196 G CA 0.194 45.265 45.100 -0.047 0.000 0.641 196 G HN 0.738 nan 8.290 nan 0.000 0.530 197 A N 0.321 122.953 122.820 -0.313 0.000 2.255 197 A HA 0.525 4.845 4.320 0.001 0.000 0.206 197 A C 2.575 180.158 177.584 -0.002 0.000 1.193 197 A CA 1.735 53.611 52.037 -0.268 0.000 0.794 197 A CB -0.790 17.942 19.000 -0.447 0.000 0.794 197 A HN 2.463 nan 8.150 nan 0.000 0.481 198 G N 0.603 109.414 108.800 0.018 0.000 2.166 198 G HA2 -0.435 3.525 3.960 0.001 0.000 0.260 198 G HA3 -0.435 3.525 3.960 0.001 0.000 0.260 198 G C 1.005 176.003 174.900 0.163 0.000 0.986 198 G CA 1.139 46.294 45.100 0.092 0.000 0.683 198 G HN 0.959 nan 8.290 nan 0.000 0.527 199 K N -1.074 119.391 120.400 0.109 0.000 2.127 199 K HA -0.236 4.085 4.320 0.001 0.000 0.212 199 K C 2.142 178.816 176.600 0.123 0.000 1.050 199 K CA 2.401 58.751 56.287 0.106 0.000 0.929 199 K CB -0.668 31.827 32.500 -0.009 0.000 0.715 199 K HN 0.443 nan 8.250 nan 0.000 0.457 200 T N -0.098 114.502 114.554 0.077 0.000 2.852 200 T HA 0.048 4.398 4.350 0.001 0.000 0.256 200 T C 1.575 176.313 174.700 0.063 0.000 1.038 200 T CA 1.013 63.149 62.100 0.061 0.000 1.141 200 T CB 0.039 68.929 68.868 0.037 0.000 0.869 200 T HN 0.354 nan 8.240 nan 0.000 0.439 201 K N -0.240 120.195 120.400 0.058 0.000 2.314 201 K HA 0.171 4.491 4.320 0.001 0.000 0.198 201 K C 2.350 178.961 176.600 0.019 0.000 1.045 201 K CA 0.403 56.713 56.287 0.039 0.000 0.988 201 K CB 0.206 32.725 32.500 0.032 0.000 0.783 201 K HN 0.087 nan 8.250 nan 0.000 0.484 202 R N -0.006 120.512 120.500 0.030 0.000 2.056 202 R HA 0.045 4.385 4.340 0.001 0.000 0.215 202 R C 1.655 177.839 176.300 -0.193 0.000 1.205 202 R CA 1.171 57.212 56.100 -0.098 0.000 1.020 202 R CB -0.339 29.878 30.300 -0.138 0.000 0.911 202 R HN 0.042 nan 8.270 nan 0.000 0.451 203 Y N 0.201 120.503 120.300 0.004 0.000 2.314 203 Y HA 0.024 4.575 4.550 0.001 0.000 0.294 203 Y C 1.830 177.735 175.900 0.008 0.000 1.119 203 Y CA 0.641 58.744 58.100 0.006 0.000 1.179 203 Y CB -0.472 37.985 38.460 -0.006 0.000 1.025 203 Y HN 0.076 nan 8.280 nan 0.000 0.541 204 L N 1.234 122.545 121.223 0.147 0.000 1.971 204 L HA -0.149 4.191 4.340 0.001 0.000 0.215 204 L C -0.788 176.121 176.870 0.065 0.000 1.072 204 L CA 2.246 57.138 54.840 0.086 0.000 0.758 204 L CB -1.738 40.359 42.059 0.064 0.000 0.889 204 L HN 0.012 nan 8.230 nan 0.000 0.433 205 P HA -0.187 nan 4.420 nan 0.000 0.216 205 P C 1.574 178.898 177.300 0.040 0.000 1.153 205 P CA 2.198 65.320 63.100 0.037 0.000 0.858 205 P CB -0.227 31.485 31.700 0.019 0.000 0.789 206 A N -0.666 122.171 122.820 0.028 0.000 1.877 206 A HA -0.197 4.124 4.320 0.001 0.000 0.216 206 A C 2.227 179.876 177.584 0.109 0.000 1.186 206 A CA 1.619 53.681 52.037 0.042 0.000 0.620 206 A CB -1.667 17.332 19.000 -0.001 0.000 0.822 206 A HN 0.109 nan 8.150 nan 0.000 0.443 207 I N -0.378 120.270 120.570 0.130 0.000 2.361 207 I HA -0.193 3.977 4.170 0.001 0.000 0.251 207 I C 2.198 178.435 176.117 0.200 0.000 1.133 207 I CA 0.934 62.340 61.300 0.176 0.000 1.413 207 I CB -0.164 37.870 38.000 0.057 0.000 1.073 207 I HN 0.156 nan 8.210 nan 0.000 0.424 208 V N 0.701 120.685 119.914 0.118 0.000 2.488 208 V HA -0.172 3.949 4.120 0.001 0.000 0.246 208 V C 2.483 178.632 176.094 0.091 0.000 1.046 208 V CA 1.486 63.844 62.300 0.097 0.000 1.053 208 V CB -0.655 31.199 31.823 0.052 0.000 0.679 208 V HN 0.365 nan 8.190 nan 0.000 0.458 209 R N -0.233 120.312 120.500 0.076 0.000 2.081 209 R HA -0.128 4.212 4.340 0.001 0.000 0.235 209 R C 2.323 178.644 176.300 0.036 0.000 1.131 209 R CA 1.235 57.363 56.100 0.046 0.000 0.960 209 R CB -0.310 30.010 30.300 0.033 0.000 0.856 209 R HN 0.459 nan 8.270 nan 0.000 0.436 210 E N 0.783 121.022 120.200 0.066 0.000 2.077 210 E HA -0.155 4.195 4.350 0.001 0.000 0.193 210 E C 2.004 178.544 176.600 -0.099 0.000 0.989 210 E CA 1.319 57.698 56.400 -0.035 0.000 0.800 210 E CB -0.106 29.616 29.700 0.037 0.000 0.746 210 E HN 0.321 nan 8.360 nan 0.000 0.452 211 A N 1.215 124.109 122.820 0.123 0.000 1.877 211 A HA -0.168 4.152 4.320 0.001 0.000 0.216 211 A C 2.316 179.920 177.584 0.034 0.000 1.186 211 A CA 1.268 53.390 52.037 0.141 0.000 0.620 211 A CB -0.684 18.454 19.000 0.230 0.000 0.822 211 A HN 0.187 nan 8.150 nan 0.000 0.443 212 I N -0.598 119.991 120.570 0.030 0.000 2.179 212 I HA -0.268 3.903 4.170 0.001 0.000 0.242 212 I C 2.449 178.555 176.117 -0.018 0.000 1.088 212 I CA 1.342 62.648 61.300 0.010 0.000 1.357 212 I CB -0.332 37.675 38.000 0.013 0.000 1.051 212 I HN 0.176 nan 8.210 nan 0.000 0.409 213 K N 1.058 121.435 120.400 -0.038 0.000 2.032 213 K HA -0.141 4.179 4.320 0.001 0.000 0.209 213 K C 2.030 178.580 176.600 -0.085 0.000 1.048 213 K CA 1.487 57.738 56.287 -0.060 0.000 0.927 213 K CB -0.510 31.945 32.500 -0.075 0.000 0.712 213 K HN 0.334 nan 8.250 nan 0.000 0.441 214 R N -0.082 120.338 120.500 -0.134 0.000 2.357 214 R HA -0.038 4.303 4.340 0.001 0.000 0.202 214 R C 0.876 177.135 176.300 -0.069 0.000 1.047 214 R CA 0.577 56.591 56.100 -0.143 0.000 1.034 214 R CB -0.265 29.883 30.300 -0.253 0.000 0.875 214 R HN 0.458 nan 8.270 nan 0.000 0.473 215 G N 1.374 110.149 108.800 -0.041 0.000 2.203 215 G HA2 -0.288 3.672 3.960 0.001 0.000 0.263 215 G HA3 -0.288 3.672 3.960 0.001 0.000 0.263 215 G C 0.122 175.023 174.900 0.003 0.000 1.012 215 G CA 0.029 45.119 45.100 -0.016 0.000 0.749 215 G HN 0.232 nan 8.290 nan 0.000 0.512 216 L N -0.320 120.915 121.223 0.019 0.000 2.380 216 L HA 0.386 4.726 4.340 0.001 0.000 0.273 216 L C 1.200 178.111 176.870 0.068 0.000 1.138 216 L CA -0.986 53.888 54.840 0.057 0.000 0.832 216 L CB 0.720 42.846 42.059 0.111 0.000 1.124 216 L HN 0.121 nan 8.230 nan 0.000 0.454 217 R N 2.432 122.974 120.500 0.070 0.000 2.291 217 R HA 0.200 4.540 4.340 0.001 0.000 0.333 217 R C -0.861 175.557 176.300 0.196 0.000 1.082 217 R CA 0.058 56.209 56.100 0.084 0.000 0.948 217 R CB -0.027 30.282 30.300 0.016 0.000 1.009 217 R HN 0.572 nan 8.270 nan 0.000 0.460 218 T N 5.012 119.685 114.554 0.199 0.000 2.888 218 T HA 0.500 4.850 4.350 0.001 0.000 0.284 218 T C -1.065 173.687 174.700 0.086 0.000 1.017 218 T CA -0.656 61.539 62.100 0.158 0.000 1.022 218 T CB 1.420 70.327 68.868 0.064 0.000 1.013 218 T HN 0.414 nan 8.240 nan 0.000 0.465 219 L N 3.213 124.291 121.223 -0.242 0.000 2.376 219 L HA 0.654 4.995 4.340 0.001 0.000 0.275 219 L C -1.414 175.212 176.870 -0.407 0.000 0.987 219 L CA -0.577 53.886 54.840 -0.630 0.000 0.828 219 L CB 0.912 42.070 42.059 -1.501 0.000 1.249 219 L HN 0.642 nan 8.230 nan 0.000 0.409 220 I N 6.010 126.398 120.570 -0.304 0.000 2.354 220 I HA 0.383 4.553 4.170 0.001 0.000 0.292 220 I C -0.787 175.212 176.117 -0.198 0.000 0.989 220 I CA -0.496 60.682 61.300 -0.202 0.000 1.188 220 I CB 1.469 39.396 38.000 -0.122 0.000 1.342 220 I HN 0.446 nan 8.210 nan 0.000 0.457 221 L N 6.360 127.481 121.223 -0.169 0.000 2.305 221 L HA 0.686 5.026 4.340 0.001 0.000 0.284 221 L C 0.026 176.931 176.870 0.058 0.000 1.013 221 L CA -0.534 54.245 54.840 -0.102 0.000 0.819 221 L CB 1.677 43.589 42.059 -0.244 0.000 1.227 221 L HN 0.635 nan 8.230 nan 0.000 0.417 222 A N 5.479 128.362 122.820 0.105 0.000 2.312 222 A HA 0.679 5.000 4.320 0.001 0.000 0.326 222 A C -1.808 175.762 177.584 -0.023 0.000 1.172 222 A CA -1.496 50.577 52.037 0.060 0.000 0.821 222 A CB 0.890 19.896 19.000 0.009 0.000 1.166 222 A HN 0.555 nan 8.150 nan 0.000 0.493 223 P HA -0.045 nan 4.420 nan 0.000 0.217 223 P C 0.631 177.607 177.300 -0.540 0.000 1.151 223 P CA 1.802 64.350 63.100 -0.919 0.000 0.828 223 P CB 0.020 31.079 31.700 -1.067 0.000 0.788 224 T N -4.893 109.432 114.554 -0.382 0.000 2.901 224 T HA 0.425 4.775 4.350 0.001 0.000 0.293 224 T C 1.045 175.677 174.700 -0.113 0.000 1.084 224 T CA -0.929 61.018 62.100 -0.255 0.000 1.008 224 T CB 2.176 70.830 68.868 -0.356 0.000 1.170 224 T HN -0.197 nan 8.240 nan 0.000 0.509 225 R N 0.163 120.638 120.500 -0.041 0.000 2.120 225 R HA -0.037 4.303 4.340 0.001 0.000 0.234 225 R C 2.200 178.514 176.300 0.024 0.000 1.123 225 R CA 1.233 57.338 56.100 0.010 0.000 0.975 225 R CB -0.803 29.518 30.300 0.034 0.000 0.866 225 R HN 0.555 nan 8.270 nan 0.000 0.446 226 V N 0.492 120.432 119.914 0.044 0.000 2.255 226 V HA -0.240 3.880 4.120 0.001 0.000 0.247 226 V C 2.365 178.477 176.094 0.029 0.000 1.051 226 V CA 1.794 64.142 62.300 0.079 0.000 1.018 226 V CB -0.408 31.506 31.823 0.152 0.000 0.641 226 V HN 0.120 nan 8.190 nan 0.000 0.445 227 V N 0.265 120.156 119.914 -0.038 0.000 2.490 227 V HA -0.250 3.870 4.120 0.001 0.000 0.250 227 V C 2.663 178.757 176.094 0.000 0.000 1.061 227 V CA 1.773 64.049 62.300 -0.041 0.000 1.064 227 V CB -1.205 30.553 31.823 -0.107 0.000 0.670 227 V HN 0.564 nan 8.190 nan 0.000 0.461 228 A N 0.263 123.088 122.820 0.009 0.000 1.883 228 A HA -0.167 4.154 4.320 0.001 0.000 0.217 228 A C 2.468 180.081 177.584 0.049 0.000 1.186 228 A CA 2.248 54.318 52.037 0.055 0.000 0.624 228 A CB -0.847 18.192 19.000 0.065 0.000 0.822 228 A HN 0.571 nan 8.150 nan 0.000 0.444 229 A N -0.678 122.150 122.820 0.013 0.000 1.877 229 A HA -0.205 4.115 4.320 0.001 0.000 0.216 229 A C 2.052 179.632 177.584 -0.008 0.000 1.186 229 A CA 1.784 53.806 52.037 -0.025 0.000 0.620 229 A CB -0.633 18.363 19.000 -0.007 0.000 0.822 229 A HN 0.616 nan 8.150 nan 0.000 0.443 230 E N -0.462 119.752 120.200 0.024 0.000 2.114 230 E HA -0.254 4.096 4.350 0.001 0.000 0.199 230 E C 2.034 178.655 176.600 0.035 0.000 1.008 230 E CA 1.841 58.261 56.400 0.033 0.000 0.810 230 E CB -0.220 29.504 29.700 0.041 0.000 0.739 230 E HN 0.712 nan 8.360 nan 0.000 0.456 231 M N -0.140 119.491 119.600 0.052 0.000 2.175 231 M HA -0.134 4.346 4.480 0.001 0.000 0.264 231 M C 2.282 178.652 176.300 0.118 0.000 1.063 231 M CA 1.237 56.590 55.300 0.088 0.000 1.119 231 M CB -0.191 32.479 32.600 0.117 0.000 1.377 231 M HN 0.055 nan 8.290 nan 0.000 0.415 232 E N 0.620 120.859 120.200 0.064 0.000 2.153 232 E HA -0.254 4.097 4.350 0.001 0.000 0.194 232 E C 1.760 178.343 176.600 -0.028 0.000 0.988 232 E CA 1.373 57.735 56.400 -0.063 0.000 0.811 232 E CB 0.202 29.607 29.700 -0.492 0.000 0.746 232 E HN 0.429 nan 8.360 nan 0.000 0.466 233 E N 0.497 120.687 120.200 -0.016 0.000 2.008 233 E HA -0.111 4.239 4.350 0.001 0.000 0.191 233 E C 1.841 178.456 176.600 0.024 0.000 0.986 233 E CA 1.580 57.978 56.400 -0.003 0.000 0.807 233 E CB -0.497 29.204 29.700 0.001 0.000 0.766 233 E HN 0.241 nan 8.360 nan 0.000 0.450 234 A N -0.152 122.689 122.820 0.035 0.000 2.139 234 A HA -0.104 4.216 4.320 0.001 0.000 0.221 234 A C 1.608 179.224 177.584 0.054 0.000 1.159 234 A CA 1.305 53.366 52.037 0.041 0.000 0.662 234 A CB -0.301 18.725 19.000 0.043 0.000 0.796 234 A HN 0.347 nan 8.150 nan 0.000 0.463 235 L N -0.579 120.694 121.223 0.082 0.000 2.910 235 L HA 0.188 4.528 4.340 0.001 0.000 0.252 235 L C 1.001 177.939 176.870 0.114 0.000 1.195 235 L CA -0.128 54.776 54.840 0.107 0.000 1.003 235 L CB -0.028 42.128 42.059 0.161 0.000 1.328 235 L HN 0.416 nan 8.230 nan 0.000 0.540 236 R N 1.481 122.025 120.500 0.074 0.000 2.585 236 R HA 0.206 4.546 4.340 0.001 0.000 0.275 236 R C 0.431 176.765 176.300 0.056 0.000 1.018 236 R CA 1.161 57.295 56.100 0.058 0.000 1.072 236 R CB -0.112 30.203 30.300 0.024 0.000 0.953 236 R HN 0.373 nan 8.270 nan 0.000 0.419 237 G N 3.556 112.392 108.800 0.061 0.000 2.401 237 G HA2 -0.183 3.777 3.960 0.001 0.000 0.283 237 G HA3 -0.183 3.777 3.960 0.001 0.000 0.283 237 G C -0.553 174.377 174.900 0.051 0.000 1.117 237 G CA 0.229 45.358 45.100 0.048 0.000 1.051 237 G HN 0.546 nan 8.290 nan 0.000 0.510 238 L N -0.100 121.163 121.223 0.066 0.000 2.545 238 L HA 0.421 4.761 4.340 0.001 0.000 0.258 238 L C -2.152 174.748 176.870 0.050 0.000 0.942 238 L CA -2.098 52.773 54.840 0.052 0.000 0.855 238 L CB 2.928 45.019 42.059 0.053 0.000 1.374 238 L HN 0.031 nan 8.230 nan 0.000 0.411 239 P HA 0.206 nan 4.420 nan 0.000 0.262 239 P C -0.924 176.370 177.300 -0.010 0.000 1.455 239 P CA 0.487 63.598 63.100 0.018 0.000 1.217 239 P CB -0.208 31.500 31.700 0.012 0.000 1.625 240 I N 3.944 124.498 120.570 -0.026 0.000 2.512 240 I HA 0.337 4.508 4.170 0.001 0.000 0.287 240 I C 0.541 176.508 176.117 -0.250 0.000 1.069 240 I CA -1.045 60.149 61.300 -0.176 0.000 1.056 240 I CB 2.598 40.423 38.000 -0.291 0.000 1.229 240 I HN 0.161 nan 8.210 nan 0.000 0.429 241 R N 5.327 125.682 120.500 -0.243 0.000 2.255 241 R HA 0.547 4.887 4.340 0.001 0.000 0.326 241 R C -1.676 174.476 176.300 -0.247 0.000 0.986 241 R CA -0.603 55.416 56.100 -0.134 0.000 0.847 241 R CB 0.782 31.070 30.300 -0.019 0.000 1.111 241 R HN 0.357 nan 8.270 nan 0.000 0.452 242 Y N 1.731 122.047 120.300 0.026 0.000 2.307 242 Y HA 0.280 4.831 4.550 0.001 0.000 0.324 242 Y C 0.646 176.563 175.900 0.027 0.000 1.238 242 Y CA -0.227 57.887 58.100 0.023 0.000 1.280 242 Y CB 1.206 39.677 38.460 0.018 0.000 1.248 242 Y HN 0.560 nan 8.280 nan 0.000 0.508 255 E N -0.522 119.680 120.200 0.004 0.000 2.371 255 E HA 0.493 4.844 4.350 0.001 0.000 0.257 255 E C 0.876 177.478 176.600 0.003 0.000 1.134 255 E CA -0.385 56.016 56.400 0.002 0.000 0.919 255 E CB 0.953 30.649 29.700 -0.006 0.000 1.025 255 E HN 0.231 nan 8.360 nan 0.000 0.438 256 I N 0.904 121.478 120.570 0.007 0.000 3.645 256 I HA 0.066 4.236 4.170 0.001 0.000 0.300 256 I C -0.215 175.929 176.117 0.044 0.000 1.260 256 I CA 0.383 61.693 61.300 0.017 0.000 1.365 256 I CB 0.916 38.926 38.000 0.016 0.000 1.077 256 I HN 0.266 nan 8.210 nan 0.000 0.439 257 V N 0.519 120.447 119.914 0.024 0.000 2.487 257 V HA 0.496 4.616 4.120 0.001 0.000 0.298 257 V C -1.352 174.722 176.094 -0.033 0.000 1.028 257 V CA -0.529 61.783 62.300 0.020 0.000 0.860 257 V CB 1.568 33.382 31.823 -0.016 0.000 0.991 257 V HN 0.077 nan 8.190 nan 0.000 0.427 258 D N 5.200 125.605 120.400 0.009 0.000 2.217 258 D HA 0.683 5.323 4.640 0.001 0.000 0.248 258 D C -0.715 175.480 176.300 -0.176 0.000 1.008 258 D CA -0.047 53.921 54.000 -0.054 0.000 0.914 258 D CB 2.235 43.098 40.800 0.105 0.000 1.182 258 D HN 0.687 nan 8.370 nan 0.000 0.451 259 L N 2.132 123.229 121.223 -0.210 0.000 2.438 259 L HA 0.612 4.952 4.340 0.001 0.000 0.270 259 L C -1.318 175.516 176.870 -0.060 0.000 0.972 259 L CA -0.328 54.403 54.840 -0.181 0.000 0.831 259 L CB 0.828 42.725 42.059 -0.271 0.000 1.273 259 L HN 0.616 nan 8.230 nan 0.000 0.405 260 M N 2.845 122.421 119.600 -0.040 0.000 3.385 260 M HA 0.595 5.076 4.480 0.001 0.000 0.286 260 M C -1.462 174.863 176.300 0.041 0.000 1.381 260 M CA -0.777 54.537 55.300 0.024 0.000 0.813 260 M CB 1.725 34.347 32.600 0.037 0.000 1.731 260 M HN 0.429 nan 8.290 nan 0.000 0.460 261 C N 0.893 120.237 119.300 0.074 0.000 2.351 261 C HA 0.425 4.885 4.460 0.001 0.000 0.359 261 C C 1.643 176.750 174.990 0.195 0.000 1.193 261 C CA -0.216 58.869 59.018 0.113 0.000 2.270 261 C CB 0.231 28.007 27.740 0.061 0.000 2.369 261 C HN 0.944 nan 8.230 nan 0.000 0.553 262 H N 1.321 120.404 119.070 0.022 0.000 2.267 262 H HA -0.190 4.366 4.556 0.001 0.000 0.291 262 H C 2.214 177.571 175.328 0.049 0.000 1.094 262 H CA 2.523 58.597 56.048 0.044 0.000 1.227 262 H CB -0.858 28.938 29.762 0.056 0.000 1.351 262 H HN 0.785 nan 8.280 nan 0.000 0.483 263 A N -0.071 122.845 122.820 0.159 0.000 1.908 263 A HA -0.218 4.102 4.320 0.001 0.000 0.218 263 A C 2.568 180.168 177.584 0.027 0.000 1.181 263 A CA 2.342 54.403 52.037 0.040 0.000 0.627 263 A CB -1.061 17.938 19.000 -0.002 0.000 0.818 263 A HN 0.518 nan 8.150 nan 0.000 0.445 264 T N -0.664 113.928 114.554 0.062 0.000 2.684 264 T HA -0.168 4.182 4.350 0.001 0.000 0.267 264 T C 1.627 176.375 174.700 0.081 0.000 1.036 264 T CA 1.697 63.830 62.100 0.056 0.000 1.148 264 T CB -0.431 68.483 68.868 0.075 0.000 0.863 264 T HN 0.479 nan 8.240 nan 0.000 0.436 265 F N 1.853 121.773 119.950 -0.051 0.000 2.069 265 F HA -0.145 4.383 4.527 0.001 0.000 0.298 265 F C 2.781 178.513 175.800 -0.113 0.000 1.113 265 F CA 1.940 59.891 58.000 -0.082 0.000 1.214 265 F CB -1.113 37.825 39.000 -0.104 0.000 0.978 265 F HN 0.163 nan 8.300 nan 0.000 0.474 266 T N -0.316 114.123 114.554 -0.193 0.000 2.915 266 T HA -0.162 4.188 4.350 0.001 0.000 0.269 266 T C 1.981 176.510 174.700 -0.286 0.000 1.071 266 T CA 1.433 63.324 62.100 -0.349 0.000 1.132 266 T CB -0.244 68.519 68.868 -0.175 0.000 0.878 266 T HN 0.184 nan 8.240 nan 0.000 0.479 267 M N 0.659 120.147 119.600 -0.187 0.000 2.296 267 M HA 0.139 4.619 4.480 0.001 0.000 0.265 267 M C 2.290 178.485 176.300 -0.175 0.000 1.064 267 M CA 1.073 56.270 55.300 -0.171 0.000 1.109 267 M CB -0.815 31.712 32.600 -0.122 0.000 1.396 267 M HN 0.383 nan 8.290 nan 0.000 0.430 268 R N -0.375 120.008 120.500 -0.194 0.000 2.119 268 R HA 0.034 4.375 4.340 0.001 0.000 0.222 268 R C 2.174 178.320 176.300 -0.257 0.000 1.088 268 R CA 0.753 56.748 56.100 -0.175 0.000 0.984 268 R CB -0.218 30.016 30.300 -0.109 0.000 0.884 268 R HN 0.336 nan 8.270 nan 0.000 0.447 269 L N 0.441 121.411 121.223 -0.421 0.000 2.056 269 L HA -0.169 4.172 4.340 0.001 0.000 0.207 269 L C 2.025 178.751 176.870 -0.240 0.000 1.078 269 L CA 0.790 55.361 54.840 -0.448 0.000 0.749 269 L CB -0.358 41.303 42.059 -0.664 0.000 0.901 269 L HN 0.153 nan 8.230 nan 0.000 0.433 270 L N -0.212 120.894 121.223 -0.196 0.000 2.265 270 L HA -0.048 4.292 4.340 0.001 0.000 0.215 270 L C 1.667 178.488 176.870 -0.082 0.000 1.117 270 L CA 0.913 55.688 54.840 -0.108 0.000 0.782 270 L CB -1.387 40.600 42.059 -0.119 0.000 0.914 270 L HN 0.348 nan 8.230 nan 0.000 0.441 271 S N -0.583 115.055 115.700 -0.103 0.000 2.617 271 S HA 0.245 4.715 4.470 0.001 0.000 0.269 271 S C -1.385 173.183 174.600 -0.055 0.000 1.292 271 S CA -0.960 57.197 58.200 -0.072 0.000 1.010 271 S CB 1.518 64.674 63.200 -0.073 0.000 0.944 271 S HN -0.066 nan 8.310 nan 0.000 0.536 272 P HA 0.079 nan 4.420 nan 0.000 0.218 272 P C -0.078 177.210 177.300 -0.021 0.000 1.149 272 P CA 0.809 63.896 63.100 -0.022 0.000 0.817 272 P CB -0.150 31.541 31.700 -0.015 0.000 0.785 273 I N 0.887 121.442 120.570 -0.026 0.000 2.517 273 I HA 0.027 4.197 4.170 0.001 0.000 0.285 273 I C 1.287 177.390 176.117 -0.022 0.000 1.106 273 I CA -0.655 60.634 61.300 -0.019 0.000 1.402 273 I CB 0.273 38.263 38.000 -0.016 0.000 1.399 273 I HN -0.044 nan 8.210 nan 0.000 0.535 274 R N 6.749 127.242 120.500 -0.011 0.000 2.698 274 R HA 0.296 4.636 4.340 0.001 0.000 0.266 274 R C -0.596 175.706 176.300 0.004 0.000 1.026 274 R CA -0.597 55.501 56.100 -0.003 0.000 1.102 274 R CB 0.520 30.823 30.300 0.006 0.000 0.978 274 R HN 0.478 nan 8.270 nan 0.000 0.436 275 V N -0.327 119.601 119.914 0.024 0.000 2.716 275 V HA 0.520 4.640 4.120 0.001 0.000 0.304 275 V C -2.220 173.898 176.094 0.040 0.000 1.053 275 V CA -2.783 59.570 62.300 0.088 0.000 0.984 275 V CB 0.921 32.854 31.823 0.184 0.000 1.021 275 V HN 0.765 nan 8.190 nan 0.000 0.467 276 P HA 0.101 nan 4.420 nan 0.000 0.269 276 P C -0.566 176.577 177.300 -0.261 0.000 1.211 276 P CA 0.166 63.065 63.100 -0.334 0.000 0.781 276 P CB 0.114 31.349 31.700 -0.774 0.000 0.877 277 N N 1.144 119.741 118.700 -0.170 0.000 2.968 277 N HA 0.079 4.820 4.740 0.001 0.000 0.271 277 N C -0.710 174.781 175.510 -0.031 0.000 1.174 277 N CA -0.268 52.770 53.050 -0.021 0.000 1.096 277 N CB -0.737 37.752 38.487 0.004 0.000 1.403 277 N HN 0.291 nan 8.380 nan 0.000 0.522 278 Y N 0.984 121.337 120.300 0.088 0.000 2.811 278 Y HA -0.107 4.444 4.550 0.000 0.000 0.334 278 Y C 1.736 177.659 175.900 0.037 0.000 1.247 278 Y CA 0.187 58.315 58.100 0.048 0.000 1.526 278 Y CB 0.428 38.903 38.460 0.026 0.000 1.284 278 Y HN 0.510 nan 8.280 nan 0.000 0.586 279 N N 1.203 120.014 118.700 0.184 0.000 2.251 279 N HA -0.029 4.711 4.740 0.001 0.000 0.181 279 N C -0.536 175.033 175.510 0.098 0.000 1.019 279 N CA 0.778 53.895 53.050 0.113 0.000 0.862 279 N CB 0.182 38.725 38.487 0.094 0.000 0.992 279 N HN 0.419 nan 8.380 nan 0.000 0.429 280 L N 1.139 122.423 121.223 0.103 0.000 2.410 280 L HA 0.533 4.873 4.340 0.001 0.000 0.270 280 L C -1.383 175.466 176.870 -0.035 0.000 0.983 280 L CA -0.416 54.442 54.840 0.029 0.000 0.822 280 L CB 1.746 43.837 42.059 0.052 0.000 1.285 280 L HN -0.096 nan 8.230 nan 0.000 0.409 281 I N 6.284 126.793 120.570 -0.100 0.000 2.436 281 I HA 0.443 4.613 4.170 0.001 0.000 0.289 281 I C -0.799 175.221 176.117 -0.162 0.000 1.010 281 I CA -0.524 60.662 61.300 -0.191 0.000 1.098 281 I CB 1.828 39.721 38.000 -0.178 0.000 1.266 281 I HN 0.500 nan 8.210 nan 0.000 0.434 282 I N 6.669 127.136 120.570 -0.171 0.000 2.382 282 I HA 0.402 4.572 4.170 0.001 0.000 0.286 282 I C -0.302 175.757 176.117 -0.097 0.000 1.002 282 I CA -0.365 60.869 61.300 -0.110 0.000 1.135 282 I CB 1.773 39.715 38.000 -0.096 0.000 1.288 282 I HN 0.546 nan 8.210 nan 0.000 0.448 283 M N 6.125 125.716 119.600 -0.015 0.000 2.149 283 M HA 0.380 4.860 4.480 0.001 0.000 0.342 283 M C -1.082 175.212 176.300 -0.009 0.000 1.068 283 M CA -0.382 54.868 55.300 -0.083 0.000 0.991 283 M CB 1.274 33.755 32.600 -0.198 0.000 1.596 283 M HN 0.489 nan 8.290 nan 0.000 0.439 284 D N 3.338 123.751 120.400 0.023 0.000 2.225 284 D HA 0.144 4.785 4.640 0.001 0.000 0.249 284 D C -0.405 175.936 176.300 0.067 0.000 1.052 284 D CA 0.713 54.739 54.000 0.043 0.000 0.909 284 D CB 0.862 41.678 40.800 0.027 0.000 1.186 284 D HN 0.667 nan 8.370 nan 0.000 0.431 285 E N 1.451 121.675 120.200 0.040 0.000 2.252 285 E HA -0.211 4.139 4.350 0.001 0.000 0.218 285 E C 0.136 176.715 176.600 -0.035 0.000 1.253 285 E CA 0.766 57.164 56.400 -0.005 0.000 0.705 285 E CB -1.790 27.785 29.700 -0.208 0.000 1.172 285 E HN 0.518 nan 8.360 nan 0.000 0.369 286 A N 0.777 123.616 122.820 0.032 0.000 2.264 286 A HA -0.145 4.175 4.320 0.001 0.000 0.207 286 A C 1.579 179.152 177.584 -0.019 0.000 1.196 286 A CA 1.223 53.203 52.037 -0.094 0.000 0.778 286 A CB -0.626 18.216 19.000 -0.262 0.000 0.779 286 A HN 0.570 nan 8.150 nan 0.000 0.483 287 H N -3.600 115.502 119.070 0.055 0.000 2.592 287 H HA 0.105 4.662 4.556 0.001 0.000 0.265 287 H C 0.288 175.707 175.328 0.152 0.000 0.955 287 H CA -0.524 55.578 56.048 0.090 0.000 1.175 287 H CB -0.592 29.213 29.762 0.072 0.000 1.433 287 H HN 0.273 nan 8.280 nan 0.000 0.537 288 F N 5.064 124.706 119.950 -0.514 0.000 2.549 288 F HA -0.057 4.471 4.527 0.001 0.000 0.400 288 F C 0.647 176.316 175.800 -0.217 0.000 1.011 288 F CA 0.382 58.153 58.000 -0.381 0.000 1.148 288 F CB 0.397 39.160 39.000 -0.394 0.000 0.993 288 F HN 0.126 nan 8.300 nan 0.000 0.540 289 T N 1.545 115.981 114.554 -0.197 0.000 3.287 289 T HA 0.090 4.441 4.350 0.001 0.000 0.253 289 T C 0.004 174.212 174.700 -0.821 0.000 0.975 289 T CA -0.559 61.292 62.100 -0.414 0.000 0.912 289 T CB -0.698 68.036 68.868 -0.223 0.000 1.071 289 T HN 0.526 nan 8.240 nan 0.000 0.578 290 D N 2.728 122.421 120.400 -1.180 0.000 2.390 290 D HA 0.167 4.808 4.640 0.001 0.000 0.249 290 D C -0.803 174.973 176.300 -0.873 0.000 1.144 290 D CA -2.029 51.206 54.000 -1.276 0.000 0.880 290 D CB 1.333 41.205 40.800 -1.547 0.000 1.182 290 D HN -0.037 nan 8.370 nan 0.000 0.451 291 P HA -0.302 nan 4.420 nan 0.000 0.218 291 P C 0.852 177.958 177.300 -0.323 0.000 1.152 291 P CA 1.569 64.387 63.100 -0.470 0.000 0.857 291 P CB 0.031 31.532 31.700 -0.331 0.000 0.787 292 A N -0.335 122.297 122.820 -0.313 0.000 1.969 292 A HA -0.109 4.211 4.320 0.001 0.000 0.218 292 A C 2.498 180.005 177.584 -0.128 0.000 1.169 292 A CA 1.921 53.844 52.037 -0.191 0.000 0.635 292 A CB -1.335 17.570 19.000 -0.157 0.000 0.810 292 A HN 0.191 nan 8.150 nan 0.000 0.445 293 S N 0.044 115.642 115.700 -0.169 0.000 2.355 293 S HA -0.102 4.369 4.470 0.001 0.000 0.222 293 S C 1.824 176.356 174.600 -0.113 0.000 1.031 293 S CA 1.434 59.614 58.200 -0.034 0.000 0.993 293 S CB -0.512 62.716 63.200 0.047 0.000 0.859 293 S HN 0.562 nan 8.310 nan 0.000 0.453 294 I N 2.045 122.516 120.570 -0.166 0.000 2.127 294 I HA -0.269 3.901 4.170 0.001 0.000 0.241 294 I C 2.785 178.899 176.117 -0.006 0.000 1.075 294 I CA 1.298 62.551 61.300 -0.080 0.000 1.334 294 I CB -0.684 37.224 38.000 -0.152 0.000 1.040 294 I HN 0.267 nan 8.210 nan 0.000 0.405 295 A N 0.852 123.653 122.820 -0.032 0.000 1.908 295 A HA -0.211 4.109 4.320 0.001 0.000 0.218 295 A C 2.560 180.178 177.584 0.058 0.000 1.181 295 A CA 2.180 54.228 52.037 0.018 0.000 0.627 295 A CB -0.948 18.037 19.000 -0.026 0.000 0.818 295 A HN 0.473 nan 8.150 nan 0.000 0.445 296 A N -0.684 122.154 122.820 0.029 0.000 1.902 296 A HA -0.168 4.152 4.320 0.001 0.000 0.217 296 A C 2.248 179.913 177.584 0.134 0.000 1.181 296 A CA 1.687 53.797 52.037 0.121 0.000 0.623 296 A CB -0.499 18.566 19.000 0.108 0.000 0.818 296 A HN 0.527 nan 8.150 nan 0.000 0.443 297 R N -0.754 119.729 120.500 -0.029 0.000 2.152 297 R HA -0.122 4.218 4.340 0.001 0.000 0.232 297 R C 2.151 178.522 176.300 0.118 0.000 1.117 297 R CA 1.279 57.294 56.100 -0.142 0.000 0.981 297 R CB -0.439 29.651 30.300 -0.351 0.000 0.870 297 R HN 0.526 nan 8.270 nan 0.000 0.451 298 G N -0.843 108.060 108.800 0.172 0.000 2.395 298 G HA2 -0.293 3.667 3.960 0.001 0.000 0.214 298 G HA3 -0.293 3.667 3.960 0.001 0.000 0.214 298 G C 1.174 176.206 174.900 0.219 0.000 1.177 298 G CA 0.309 45.544 45.100 0.225 0.000 0.794 298 G HN 0.389 nan 8.290 nan 0.000 0.532 299 Y N 1.412 121.781 120.300 0.115 0.000 2.165 299 Y HA -0.107 4.443 4.550 0.000 0.000 0.286 299 Y C 2.527 178.518 175.900 0.150 0.000 1.155 299 Y CA 1.438 59.607 58.100 0.114 0.000 1.164 299 Y CB -0.102 38.411 38.460 0.090 0.000 0.978 299 Y HN 0.182 nan 8.280 nan 0.000 0.513 300 I N -1.054 119.686 120.570 0.282 0.000 2.252 300 I HA -0.322 3.848 4.170 0.001 0.000 0.245 300 I C 2.439 178.580 176.117 0.039 0.000 1.102 300 I CA 1.318 62.717 61.300 0.165 0.000 1.385 300 I CB -0.594 37.547 38.000 0.235 0.000 1.064 300 I HN 0.106 nan 8.210 nan 0.000 0.414 301 S N 0.510 116.279 115.700 0.114 0.000 2.359 301 S HA -0.224 4.247 4.470 0.001 0.000 0.222 301 S C 2.094 176.710 174.600 0.027 0.000 1.038 301 S CA 2.259 60.529 58.200 0.116 0.000 1.051 301 S CB -0.594 62.774 63.200 0.281 0.000 0.944 301 S HN 0.463 nan 8.310 nan 0.000 0.433 302 T N 2.417 116.962 114.554 -0.015 0.000 2.684 302 T HA -0.090 4.260 4.350 0.001 0.000 0.267 302 T C 1.993 176.606 174.700 -0.144 0.000 1.036 302 T CA 1.083 63.133 62.100 -0.083 0.000 1.148 302 T CB -0.221 68.570 68.868 -0.129 0.000 0.863 302 T HN 0.183 nan 8.240 nan 0.000 0.436 303 R N 1.017 121.373 120.500 -0.240 0.000 2.096 303 R HA -0.030 4.311 4.340 0.001 0.000 0.235 303 R C 2.747 178.995 176.300 -0.087 0.000 1.127 303 R CA 1.212 57.197 56.100 -0.193 0.000 0.968 303 R CB -1.452 28.724 30.300 -0.207 0.000 0.861 303 R HN 0.561 nan 8.270 nan 0.000 0.440 304 V N -1.220 118.650 119.914 -0.073 0.000 2.591 304 V HA -0.067 4.053 4.120 0.001 0.000 0.249 304 V C 1.813 177.884 176.094 -0.040 0.000 1.053 304 V CA 1.327 63.593 62.300 -0.057 0.000 1.068 304 V CB -0.391 31.380 31.823 -0.086 0.000 0.689 304 V HN 0.143 nan 8.190 nan 0.000 0.462 305 E N 0.468 120.649 120.200 -0.031 0.000 2.106 305 E HA -0.077 4.273 4.350 0.001 0.000 0.192 305 E C 2.048 178.637 176.600 -0.019 0.000 0.984 305 E CA 1.651 58.041 56.400 -0.016 0.000 0.806 305 E CB -0.276 29.424 29.700 -0.001 0.000 0.750 305 E HN 0.608 nan 8.360 nan 0.000 0.458 306 M N -0.272 119.311 119.600 -0.030 0.000 2.722 306 M HA 0.066 4.546 4.480 0.001 0.000 0.238 306 M C 1.080 177.369 176.300 -0.018 0.000 1.098 306 M CA 0.641 55.926 55.300 -0.025 0.000 1.062 306 M CB 0.208 32.787 32.600 -0.035 0.000 1.573 306 M HN 0.224 nan 8.290 nan 0.000 0.531 307 G N 0.652 109.441 108.800 -0.018 0.000 2.187 307 G HA2 -0.246 3.715 3.960 0.001 0.000 0.261 307 G HA3 -0.246 3.715 3.960 0.001 0.000 0.261 307 G C 0.678 175.574 174.900 -0.007 0.000 1.000 307 G CA 0.319 45.412 45.100 -0.012 0.000 0.718 307 G HN 0.472 nan 8.290 nan 0.000 0.519 308 E N -0.452 119.741 120.200 -0.011 0.000 2.478 308 E HA 0.488 4.838 4.350 0.001 0.000 0.194 308 E C 1.280 177.889 176.600 0.015 0.000 1.045 308 E CA 1.173 57.574 56.400 0.002 0.000 0.868 308 E CB 0.425 30.124 29.700 -0.001 0.000 0.885 308 E HN 1.305 nan 8.360 nan 0.000 0.505 309 A N -0.302 122.520 122.820 0.004 0.000 2.483 309 A HA 0.722 5.043 4.320 0.001 0.000 0.294 309 A C -1.529 176.045 177.584 -0.017 0.000 1.077 309 A CA -0.132 51.913 52.037 0.013 0.000 0.633 309 A CB 0.684 19.707 19.000 0.038 0.000 1.318 309 A HN 0.014 nan 8.150 nan 0.000 0.455 310 A N -0.537 122.269 122.820 -0.022 0.000 2.342 310 A HA 0.854 5.175 4.320 0.001 0.000 0.323 310 A C 0.134 177.642 177.584 -0.127 0.000 1.125 310 A CA 0.010 52.005 52.037 -0.070 0.000 0.785 310 A CB 1.244 20.217 19.000 -0.044 0.000 1.221 310 A HN 2.283 nan 8.150 nan 0.000 0.463 311 G N 0.416 109.087 108.800 -0.214 0.000 2.524 311 G HA2 0.628 4.588 3.960 0.001 0.000 0.310 311 G HA3 0.628 4.588 3.960 0.001 0.000 0.310 311 G C -1.089 173.570 174.900 -0.402 0.000 1.279 311 G CA -0.503 44.404 45.100 -0.321 0.000 0.974 311 G HN 0.661 nan 8.290 nan 0.000 0.484 312 I N 1.105 121.467 120.570 -0.347 0.000 2.468 312 I HA 0.319 4.489 4.170 0.001 0.000 0.285 312 I C -1.040 175.041 176.117 -0.061 0.000 1.039 312 I CA -0.448 60.697 61.300 -0.259 0.000 1.074 312 I CB 2.086 39.976 38.000 -0.183 0.000 1.228 312 I HN 0.343 nan 8.210 nan 0.000 0.436 313 F N 6.428 126.290 119.950 -0.147 0.000 2.332 313 F HA 0.491 5.019 4.527 0.001 0.000 0.368 313 F C 0.232 175.986 175.800 -0.076 0.000 1.110 313 F CA -0.883 57.036 58.000 -0.135 0.000 1.087 313 F CB 1.307 40.203 39.000 -0.174 0.000 1.235 313 F HN 0.234 nan 8.300 nan 0.000 0.470 314 M N 3.713 123.387 119.600 0.124 0.000 2.108 314 M HA 0.355 4.835 4.480 0.001 0.000 0.354 314 M C -0.231 176.118 176.300 0.081 0.000 1.229 314 M CA 0.059 55.395 55.300 0.060 0.000 1.081 314 M CB 1.607 34.221 32.600 0.023 0.000 1.606 314 M HN 0.494 nan 8.290 nan 0.000 0.467 315 T N 1.245 115.844 114.554 0.075 0.000 3.289 315 T HA 0.435 4.785 4.350 0.001 0.000 0.370 315 T C 0.175 174.891 174.700 0.026 0.000 1.546 315 T CA -0.209 61.952 62.100 0.102 0.000 1.144 315 T CB 1.111 70.104 68.868 0.208 0.000 1.379 315 T HN 0.684 nan 8.240 nan 0.000 0.478 316 A N 2.636 125.436 122.820 -0.033 0.000 2.119 316 A HA 0.279 4.600 4.320 0.001 0.000 0.217 316 A C 1.247 178.791 177.584 -0.066 0.000 1.153 316 A CA 1.453 53.456 52.037 -0.056 0.000 0.692 316 A CB -0.358 18.595 19.000 -0.078 0.000 0.799 316 A HN 1.306 nan 8.150 nan 0.000 0.458 317 T N -1.443 113.054 114.554 -0.096 0.000 3.305 317 T HA 0.475 4.826 4.350 0.001 0.000 0.348 317 T C -3.019 171.696 174.700 0.025 0.000 1.394 317 T CA -1.835 60.221 62.100 -0.072 0.000 1.549 317 T CB 1.560 70.331 68.868 -0.161 0.000 0.962 317 T HN 0.094 nan 8.240 nan 0.000 0.609 318 P HA 0.348 nan 4.420 nan 0.000 0.274 318 P C -2.696 174.687 177.300 0.139 0.000 1.246 318 P CA -1.626 61.563 63.100 0.147 0.000 0.795 318 P CB -0.296 31.502 31.700 0.163 0.000 1.006 319 P HA -0.064 nan 4.420 nan 0.000 0.263 319 P C 1.062 178.394 177.300 0.053 0.000 1.162 319 P CA 2.041 65.223 63.100 0.137 0.000 0.758 319 P CB -0.425 31.375 31.700 0.166 0.000 0.773 320 G N 1.596 110.405 108.800 0.014 0.000 2.157 320 G HA2 -0.245 3.715 3.960 0.001 0.000 0.248 320 G HA3 -0.245 3.715 3.960 0.001 0.000 0.248 320 G C 0.330 175.211 174.900 -0.032 0.000 0.979 320 G CA -0.034 45.049 45.100 -0.027 0.000 0.650 320 G HN 0.579 nan 8.290 nan 0.000 0.529 321 S N -0.274 115.420 115.700 -0.010 0.000 2.537 321 S HA 0.387 4.857 4.470 0.001 0.000 0.286 321 S C 1.450 176.004 174.600 -0.078 0.000 1.299 321 S CA 0.540 58.722 58.200 -0.030 0.000 1.067 321 S CB 1.121 64.311 63.200 -0.016 0.000 0.864 321 S HN 0.565 nan 8.310 nan 0.000 0.494 322 R N 1.166 121.598 120.500 -0.113 0.000 2.191 322 R HA 0.182 4.522 4.340 0.001 0.000 0.196 322 R C 0.059 176.250 176.300 -0.183 0.000 0.991 322 R CA -0.103 55.863 56.100 -0.223 0.000 1.075 322 R CB 0.104 30.290 30.300 -0.191 0.000 1.040 322 R HN 0.448 nan 8.270 nan 0.000 0.526 323 D N 1.782 122.130 120.400 -0.088 0.000 2.358 323 D HA 0.057 4.697 4.640 0.001 0.000 0.258 323 D C -1.772 174.471 176.300 -0.095 0.000 1.223 323 D CA -1.875 52.096 54.000 -0.049 0.000 0.886 323 D CB 1.565 42.352 40.800 -0.021 0.000 1.120 323 D HN -0.066 nan 8.370 nan 0.000 0.482 324 P HA 0.086 nan 4.420 nan 0.000 0.230 324 P C -0.046 176.762 177.300 -0.820 0.000 1.168 324 P CA 0.480 63.269 63.100 -0.519 0.000 0.793 324 P CB 0.174 31.443 31.700 -0.718 0.000 0.851 325 F N 0.728 120.619 119.950 -0.098 0.000 2.664 325 F HA 0.334 4.861 4.527 0.001 0.000 0.322 325 F C -1.692 174.059 175.800 -0.082 0.000 1.324 325 F CA -2.422 55.511 58.000 -0.112 0.000 1.154 325 F CB -0.233 38.723 39.000 -0.074 0.000 1.236 325 F HN -0.109 nan 8.300 nan 0.000 0.532 326 P HA -0.048 nan 4.420 nan 0.000 0.273 326 P C -0.111 177.195 177.300 0.011 0.000 1.258 326 P CA -0.097 63.005 63.100 0.004 0.000 0.802 326 P CB 0.843 32.533 31.700 -0.018 0.000 1.040 327 Q N -0.528 119.258 119.800 -0.024 0.000 2.443 327 Q HA 0.326 4.666 4.340 0.001 0.000 0.232 327 Q C 0.457 176.423 176.000 -0.058 0.000 1.026 327 Q CA 0.280 56.012 55.803 -0.118 0.000 0.924 327 Q CB 0.591 29.130 28.738 -0.332 0.000 1.256 327 Q HN 0.629 nan 8.270 nan 0.000 0.519 328 S N -1.003 114.648 115.700 -0.080 0.000 2.705 328 S HA 0.337 4.808 4.470 0.001 0.000 0.280 328 S C 0.108 174.741 174.600 0.056 0.000 1.174 328 S CA -0.878 57.374 58.200 0.086 0.000 0.823 328 S CB 0.815 64.064 63.200 0.082 0.000 1.162 328 S HN 0.618 nan 8.310 nan 0.000 0.487 329 N N 0.135 118.927 118.700 0.153 0.000 2.446 329 N HA 0.387 5.128 4.740 0.001 0.000 0.179 329 N C 0.187 175.742 175.510 0.076 0.000 1.054 329 N CA 0.670 53.801 53.050 0.135 0.000 0.905 329 N CB 0.206 38.782 38.487 0.149 0.000 0.973 329 N HN 0.801 nan 8.380 nan 0.000 0.448 330 A N 0.600 123.460 122.820 0.068 0.000 2.604 330 A HA 0.478 4.798 4.320 0.001 0.000 0.295 330 A C -2.790 174.826 177.584 0.054 0.000 1.067 330 A CA -1.216 50.854 52.037 0.056 0.000 0.683 330 A CB 0.861 19.899 19.000 0.064 0.000 1.281 330 A HN -0.206 nan 8.150 nan 0.000 0.407 331 P HA 0.171 nan 4.420 nan 0.000 0.263 331 P C -0.912 176.427 177.300 0.065 0.000 1.168 331 P CA 0.862 63.988 63.100 0.045 0.000 0.759 331 P CB 0.179 31.902 31.700 0.038 0.000 0.782 332 I N 3.279 123.890 120.570 0.070 0.000 2.447 332 I HA 0.263 4.434 4.170 0.001 0.000 0.287 332 I C 0.197 176.372 176.117 0.097 0.000 1.023 332 I CA -0.773 60.588 61.300 0.101 0.000 1.083 332 I CB 1.627 39.698 38.000 0.119 0.000 1.245 332 I HN 0.222 nan 8.210 nan 0.000 0.434 333 M N 6.396 126.056 119.600 0.100 0.000 2.264 333 M HA 0.181 4.661 4.480 0.001 0.000 0.340 333 M C -0.939 175.427 176.300 0.110 0.000 1.420 333 M CA 0.216 55.560 55.300 0.073 0.000 1.254 333 M CB -0.136 32.498 32.600 0.058 0.000 1.575 333 M HN 0.433 nan 8.290 nan 0.000 0.452 334 D N 4.710 125.179 120.400 0.115 0.000 2.295 334 D HA 0.238 4.879 4.640 0.001 0.000 0.248 334 D C -0.386 175.982 176.300 0.115 0.000 1.154 334 D CA 0.283 54.419 54.000 0.226 0.000 0.857 334 D CB 1.073 41.963 40.800 0.150 0.000 1.117 334 D HN 0.600 nan 8.370 nan 0.000 0.468 335 E N 1.962 122.186 120.200 0.041 0.000 2.304 335 E HA 0.197 4.547 4.350 0.001 0.000 0.277 335 E C -1.364 174.836 176.600 -0.666 0.000 0.898 335 E CA -0.711 55.544 56.400 -0.242 0.000 0.764 335 E CB 2.069 31.628 29.700 -0.234 0.000 1.216 335 E HN 0.280 nan 8.360 nan 0.000 0.419 336 E N 3.594 123.267 120.200 -0.878 0.000 2.313 336 E HA 0.441 4.791 4.350 0.001 0.000 0.272 336 E C -0.760 175.460 176.600 -0.633 0.000 1.038 336 E CA -0.301 55.449 56.400 -1.083 0.000 0.863 336 E CB 0.949 30.089 29.700 -0.933 0.000 1.060 336 E HN 0.471 nan 8.360 nan 0.000 0.402 337 R N 1.579 121.738 120.500 -0.568 0.000 2.733 337 R HA 0.137 4.477 4.340 0.001 0.000 0.272 337 R C -1.227 174.906 176.300 -0.277 0.000 1.029 337 R CA -0.854 54.959 56.100 -0.478 0.000 0.888 337 R CB 1.246 31.052 30.300 -0.822 0.000 1.251 337 R HN 0.556 nan 8.270 nan 0.000 0.464 338 E N 2.605 122.722 120.200 -0.138 0.000 2.217 338 E HA 0.144 4.494 4.350 0.001 0.000 0.279 338 E C -0.832 175.848 176.600 0.133 0.000 1.068 338 E CA 0.021 56.434 56.400 0.021 0.000 0.882 338 E CB 0.523 30.280 29.700 0.095 0.000 1.039 338 E HN 0.331 nan 8.360 nan 0.000 0.418 339 I N 7.424 128.041 120.570 0.078 0.000 2.354 339 I HA 0.250 4.421 4.170 0.001 0.000 0.292 339 I C -1.941 174.177 176.117 0.002 0.000 0.989 339 I CA -2.579 58.774 61.300 0.088 0.000 1.188 339 I CB 1.751 39.772 38.000 0.035 0.000 1.342 339 I HN 0.433 nan 8.210 nan 0.000 0.457 340 P HA -0.006 nan 4.420 nan 0.000 0.261 340 P C -0.021 177.366 177.300 0.146 0.000 1.203 340 P CA 0.088 63.087 63.100 -0.168 0.000 0.767 340 P CB 0.643 32.017 31.700 -0.543 0.000 0.785 341 E N 3.031 123.306 120.200 0.126 0.000 2.516 341 E HA -0.068 4.282 4.350 0.001 0.000 0.199 341 E C 1.147 177.815 176.600 0.113 0.000 1.069 341 E CA 0.677 57.160 56.400 0.138 0.000 0.876 341 E CB 0.196 29.956 29.700 0.100 0.000 0.843 341 E HN 0.645 nan 8.360 nan 0.000 0.530 342 R N -1.570 119.014 120.500 0.139 0.000 3.091 342 R HA 0.200 4.541 4.340 0.001 0.000 0.266 342 R C -0.751 175.672 176.300 0.205 0.000 0.981 342 R CA -0.646 55.516 56.100 0.102 0.000 0.845 342 R CB 0.068 30.406 30.300 0.063 0.000 1.498 342 R HN -0.055 nan 8.270 nan 0.000 0.437 343 S N 0.131 115.864 115.700 0.057 0.000 2.525 343 S HA 0.254 4.724 4.470 0.001 0.000 0.285 343 S C -0.199 174.453 174.600 0.087 0.000 1.283 343 S CA -0.617 57.545 58.200 -0.063 0.000 1.072 343 S CB -0.502 62.583 63.200 -0.191 0.000 0.867 343 S HN 0.465 nan 8.310 nan 0.000 0.492 344 W N 2.338 123.623 121.300 -0.025 0.000 2.647 344 W HA 0.673 5.334 4.660 0.000 0.000 0.353 344 W C 0.119 176.654 176.519 0.027 0.000 1.080 344 W CA -0.864 56.506 57.345 0.041 0.000 1.208 344 W CB 0.797 30.340 29.460 0.138 0.000 1.396 344 W HN 0.737 nan 8.180 nan 0.000 0.573 345 N N 0.435 119.210 118.700 0.124 0.000 2.160 345 N HA 0.222 4.962 4.740 0.001 0.000 0.226 345 N C -0.719 174.857 175.510 0.109 0.000 1.256 345 N CA -0.358 52.695 53.050 0.005 0.000 0.890 345 N CB 0.671 39.153 38.487 -0.009 0.000 1.116 345 N HN 0.433 nan 8.380 nan 0.000 0.517 346 S N -0.760 115.097 115.700 0.262 0.000 2.543 346 S HA 0.664 5.135 4.470 0.001 0.000 0.273 346 S C 0.192 174.933 174.600 0.235 0.000 1.152 346 S CA -0.171 58.151 58.200 0.203 0.000 0.910 346 S CB 1.775 65.043 63.200 0.113 0.000 1.105 346 S HN 0.530 nan 8.310 nan 0.000 0.465 347 G N 2.261 111.155 108.800 0.157 0.000 2.593 347 G HA2 0.009 3.969 3.960 0.001 0.000 0.237 347 G HA3 0.009 3.969 3.960 0.001 0.000 0.237 347 G C 0.021 174.935 174.900 0.023 0.000 1.312 347 G CA 0.450 45.568 45.100 0.031 0.000 0.896 347 G HN 2.093 nan 8.290 nan 0.000 0.574 348 H N -0.865 118.143 119.070 -0.105 0.000 2.820 348 H HA -0.151 4.406 4.556 0.001 0.000 0.295 348 H C 1.793 176.870 175.328 -0.419 0.000 1.187 348 H CA 1.624 57.421 56.048 -0.419 0.000 1.144 348 H CB -1.260 27.889 29.762 -1.021 0.000 1.354 348 H HN 0.662 nan 8.280 nan 0.000 0.395 349 E N 0.205 120.398 120.200 -0.011 0.000 2.171 349 E HA -0.175 4.175 4.350 0.001 0.000 0.197 349 E C 2.076 178.716 176.600 0.066 0.000 0.997 349 E CA 1.611 58.049 56.400 0.063 0.000 0.810 349 E CB -0.379 29.388 29.700 0.111 0.000 0.738 349 E HN 0.812 nan 8.360 nan 0.000 0.467 350 W N -0.189 121.146 121.300 0.058 0.000 2.387 350 W HA -0.133 4.528 4.660 0.000 0.000 0.272 350 W C 1.191 177.764 176.519 0.090 0.000 1.224 350 W CA 0.622 58.002 57.345 0.059 0.000 1.210 350 W CB -0.948 28.507 29.460 -0.007 0.000 1.125 350 W HN -0.081 nan 8.180 nan 0.000 0.572 351 V N 2.553 122.079 119.914 -0.647 0.000 2.273 351 V HA -0.243 3.878 4.120 0.001 0.000 0.242 351 V C 2.692 178.877 176.094 0.151 0.000 1.035 351 V CA 3.191 65.179 62.300 -0.521 0.000 1.013 351 V CB -1.231 30.073 31.823 -0.865 0.000 0.652 351 V HN 0.300 nan 8.190 nan 0.000 0.452 352 T N -3.013 111.654 114.554 0.188 0.000 3.129 352 T HA 0.007 4.358 4.350 0.001 0.000 0.251 352 T C 0.699 175.559 174.700 0.266 0.000 1.117 352 T CA 0.629 62.915 62.100 0.310 0.000 1.034 352 T CB -0.177 68.854 68.868 0.271 0.000 0.968 352 T HN 0.386 nan 8.240 nan 0.000 0.526 353 D N 0.216 120.762 120.400 0.242 0.000 2.395 353 D HA 0.270 4.910 4.640 0.001 0.000 0.213 353 D C -0.250 176.179 176.300 0.214 0.000 1.110 353 D CA -0.591 53.527 54.000 0.196 0.000 0.835 353 D CB -0.117 40.781 40.800 0.163 0.000 0.965 353 D HN 0.421 nan 8.370 nan 0.000 0.505 354 F N 2.365 122.397 119.950 0.136 0.000 2.471 354 F HA 0.087 4.614 4.527 0.001 0.000 0.353 354 F C 1.765 177.595 175.800 0.050 0.000 1.113 354 F CA -0.546 57.514 58.000 0.100 0.000 1.262 354 F CB 0.927 39.992 39.000 0.108 0.000 1.146 354 F HN -0.261 nan 8.300 nan 0.000 0.578 355 K N 3.362 123.052 120.400 -1.183 0.000 1.998 355 K HA -0.159 4.161 4.320 0.001 0.000 0.228 355 K C 0.907 177.106 176.600 -0.668 0.000 1.053 355 K CA 1.977 57.695 56.287 -0.948 0.000 0.988 355 K CB -0.922 30.939 32.500 -1.065 0.000 0.735 355 K HN 0.857 nan 8.250 nan 0.000 0.448 356 G N -0.199 108.137 108.800 -0.773 0.000 3.135 356 G HA2 0.310 4.270 3.960 0.001 0.000 0.159 356 G HA3 0.310 4.270 3.960 0.001 0.000 0.159 356 G C -1.100 173.841 174.900 0.069 0.000 1.244 356 G CA -0.675 44.328 45.100 -0.162 0.000 0.965 356 G HN 0.248 nan 8.290 nan 0.000 0.599 357 K N 0.274 120.662 120.400 -0.019 0.000 2.295 357 K HA 0.456 4.776 4.320 0.001 0.000 0.270 357 K C -0.711 175.929 176.600 0.067 0.000 1.011 357 K CA 0.485 56.712 56.287 -0.101 0.000 0.953 357 K CB 0.854 33.093 32.500 -0.435 0.000 0.956 357 K HN 0.303 nan 8.250 nan 0.000 0.477 358 T N 0.967 115.529 114.554 0.013 0.000 2.893 358 T HA 0.308 4.658 4.350 0.001 0.000 0.293 358 T C -0.910 173.862 174.700 0.120 0.000 1.027 358 T CA -0.733 61.344 62.100 -0.038 0.000 0.988 358 T CB 1.750 70.383 68.868 -0.392 0.000 1.043 358 T HN 0.164 nan 8.240 nan 0.000 0.461 359 V N 3.203 123.159 119.914 0.071 0.000 2.378 359 V HA 0.429 4.549 4.120 0.001 0.000 0.288 359 V C -1.051 175.077 176.094 0.057 0.000 1.016 359 V CA -0.877 61.349 62.300 -0.122 0.000 0.840 359 V CB 1.384 33.033 31.823 -0.290 0.000 0.994 359 V HN 0.808 nan 8.190 nan 0.000 0.431 360 W N 6.884 128.100 121.300 -0.138 0.000 2.318 360 W HA 0.554 5.214 4.660 0.001 0.000 0.315 360 W C -1.222 175.217 176.519 -0.134 0.000 1.033 360 W CA -2.038 55.304 57.345 -0.005 0.000 1.275 360 W CB 1.309 30.827 29.460 0.096 0.000 1.250 360 W HN 0.423 nan 8.180 nan 0.000 0.421 361 F N 5.408 125.627 119.950 0.449 0.000 2.444 361 F HA 0.264 4.791 4.527 0.000 0.000 0.360 361 F C 0.462 176.475 175.800 0.355 0.000 1.106 361 F CA -0.063 58.124 58.000 0.312 0.000 1.170 361 F CB 0.836 39.970 39.000 0.224 0.000 1.113 361 F HN -0.073 nan 8.300 nan 0.000 0.521 362 V N 7.077 127.180 119.914 0.315 0.000 2.581 362 V HA 0.407 4.527 4.120 0.001 0.000 0.303 362 V C -1.507 174.688 176.094 0.167 0.000 1.041 362 V CA -2.171 60.246 62.300 0.195 0.000 0.907 362 V CB 2.268 34.084 31.823 -0.011 0.000 0.994 362 V HN 0.532 nan 8.190 nan 0.000 0.442 363 P HA -0.017 nan 4.420 nan 0.000 0.230 363 P C 0.120 177.461 177.300 0.069 0.000 1.158 363 P CA 1.039 64.201 63.100 0.105 0.000 0.769 363 P CB 0.261 32.013 31.700 0.087 0.000 0.807 364 S N -2.718 113.012 115.700 0.049 0.000 2.615 364 S HA 0.327 4.797 4.470 0.001 0.000 0.268 364 S C 0.675 175.279 174.600 0.007 0.000 1.146 364 S CA -0.854 57.363 58.200 0.028 0.000 0.818 364 S CB 0.039 63.250 63.200 0.018 0.000 1.111 364 S HN -0.176 nan 8.310 nan 0.000 0.465 365 I N 0.965 121.537 120.570 0.004 0.000 2.163 365 I HA -0.089 4.081 4.170 0.001 0.000 0.240 365 I C 2.698 178.801 176.117 -0.024 0.000 1.081 365 I CA 1.607 62.901 61.300 -0.009 0.000 1.353 365 I CB -0.510 37.492 38.000 0.003 0.000 1.054 365 I HN 0.822 nan 8.210 nan 0.000 0.407 366 K N 1.491 121.885 120.400 -0.012 0.000 2.059 366 K HA -0.248 4.072 4.320 0.001 0.000 0.212 366 K C 2.045 178.624 176.600 -0.035 0.000 1.050 366 K CA 2.053 58.331 56.287 -0.015 0.000 0.927 366 K CB -0.363 32.137 32.500 0.001 0.000 0.714 366 K HN 0.352 nan 8.250 nan 0.000 0.447 367 A N -0.240 122.560 122.820 -0.032 0.000 1.873 367 A HA 0.007 4.327 4.320 0.001 0.000 0.215 367 A C 2.442 179.958 177.584 -0.115 0.000 1.186 367 A CA 1.790 53.796 52.037 -0.051 0.000 0.616 367 A CB -1.322 17.666 19.000 -0.019 0.000 0.823 367 A HN 0.508 nan 8.150 nan 0.000 0.442 368 G N 0.176 108.905 108.800 -0.118 0.000 2.418 368 G HA2 -0.280 3.680 3.960 0.001 0.000 0.217 368 G HA3 -0.280 3.680 3.960 0.001 0.000 0.217 368 G C 1.388 176.174 174.900 -0.189 0.000 1.158 368 G CA 1.068 46.056 45.100 -0.186 0.000 0.771 368 G HN 0.526 nan 8.290 nan 0.000 0.545 369 N N 0.994 119.618 118.700 -0.127 0.000 2.094 369 N HA -0.124 4.616 4.740 0.001 0.000 0.191 369 N C 1.835 177.259 175.510 -0.144 0.000 1.023 369 N CA 1.596 54.576 53.050 -0.117 0.000 0.857 369 N CB -0.454 37.987 38.487 -0.076 0.000 1.013 369 N HN 0.383 nan 8.380 nan 0.000 0.426 370 D N 0.661 120.978 120.400 -0.139 0.000 2.097 370 D HA 0.011 4.651 4.640 0.001 0.000 0.197 370 D C 1.964 178.133 176.300 -0.218 0.000 0.984 370 D CA 0.666 54.578 54.000 -0.147 0.000 0.826 370 D CB -0.069 40.670 40.800 -0.101 0.000 0.973 370 D HN 0.200 nan 8.370 nan 0.000 0.460 371 I N 0.124 120.526 120.570 -0.280 0.000 2.676 371 I HA -0.105 4.065 4.170 0.001 0.000 0.259 371 I C 2.241 178.089 176.117 -0.448 0.000 1.194 371 I CA 0.577 61.628 61.300 -0.414 0.000 1.473 371 I CB -0.154 37.422 38.000 -0.706 0.000 1.096 371 I HN 0.068 nan 8.210 nan 0.000 0.443 372 A N 0.964 123.576 122.820 -0.348 0.000 1.840 372 A HA -0.079 4.241 4.320 0.001 0.000 0.214 372 A C 2.599 180.033 177.584 -0.250 0.000 1.198 372 A CA 1.487 53.355 52.037 -0.283 0.000 0.608 372 A CB -0.867 18.011 19.000 -0.203 0.000 0.839 372 A HN 0.360 nan 8.150 nan 0.000 0.443 373 A N -0.848 121.842 122.820 -0.217 0.000 1.927 373 A HA -0.290 4.031 4.320 0.001 0.000 0.220 373 A C 2.441 179.874 177.584 -0.252 0.000 1.185 373 A CA 2.051 53.972 52.037 -0.193 0.000 0.639 373 A CB -1.522 17.381 19.000 -0.162 0.000 0.820 373 A HN 0.874 nan 8.150 nan 0.000 0.451 374 C N -0.640 118.450 119.300 -0.350 0.000 2.436 374 C HA -0.020 4.440 4.460 0.001 0.000 0.277 374 C C 2.590 177.286 174.990 -0.490 0.000 1.241 374 C CA 1.168 59.881 59.018 -0.508 0.000 1.721 374 C CB -1.589 25.669 27.740 -0.803 0.000 2.043 374 C HN 0.593 nan 8.230 nan 0.000 0.472 375 L N 0.384 121.335 121.223 -0.454 0.000 2.187 375 L HA -0.148 4.193 4.340 0.001 0.000 0.213 375 L C 3.001 179.746 176.870 -0.208 0.000 1.100 375 L CA 1.580 56.205 54.840 -0.358 0.000 0.765 375 L CB -0.572 41.207 42.059 -0.467 0.000 0.904 375 L HN 0.413 nan 8.230 nan 0.000 0.437 376 R N -0.098 120.291 120.500 -0.184 0.000 2.073 376 R HA -0.108 4.232 4.340 0.001 0.000 0.229 376 R C 2.239 178.478 176.300 -0.102 0.000 1.120 376 R CA 0.940 56.977 56.100 -0.105 0.000 0.967 376 R CB -0.154 30.089 30.300 -0.095 0.000 0.862 376 R HN 0.272 nan 8.270 nan 0.000 0.436 377 K N 0.514 120.825 120.400 -0.148 0.000 2.211 377 K HA -0.088 4.232 4.320 0.001 0.000 0.204 377 K C 1.124 177.660 176.600 -0.106 0.000 1.047 377 K CA 0.950 57.158 56.287 -0.131 0.000 0.935 377 K CB -0.049 32.346 32.500 -0.176 0.000 0.728 377 K HN 0.189 nan 8.250 nan 0.000 0.452 378 N N 0.338 118.969 118.700 -0.115 0.000 2.362 378 N HA 0.005 4.745 4.740 0.001 0.000 0.211 378 N C 0.242 175.753 175.510 0.001 0.000 1.170 378 N CA 0.629 53.647 53.050 -0.052 0.000 0.828 378 N CB 0.921 39.382 38.487 -0.043 0.000 1.034 378 N HN 0.320 nan 8.380 nan 0.000 0.475 379 G N 1.398 110.194 108.800 -0.007 0.000 2.221 379 G HA2 -0.252 3.709 3.960 0.001 0.000 0.265 379 G HA3 -0.252 3.709 3.960 0.001 0.000 0.265 379 G C -0.129 174.808 174.900 0.062 0.000 1.041 379 G CA 0.273 45.387 45.100 0.023 0.000 0.807 379 G HN 0.128 nan 8.290 nan 0.000 0.502 380 K N 0.069 120.511 120.400 0.069 0.000 2.159 380 K HA 0.414 4.734 4.320 0.001 0.000 0.266 380 K C 0.310 176.993 176.600 0.139 0.000 0.975 380 K CA -0.835 55.546 56.287 0.157 0.000 0.865 380 K CB 1.873 34.498 32.500 0.208 0.000 1.087 380 K HN 0.359 nan 8.250 nan 0.000 0.446 381 K N 2.006 122.519 120.400 0.188 0.000 2.258 381 K HA 0.282 4.602 4.320 0.001 0.000 0.284 381 K C -0.939 175.799 176.600 0.230 0.000 1.051 381 K CA -0.420 55.968 56.287 0.169 0.000 0.923 381 K CB 0.687 33.291 32.500 0.174 0.000 1.046 381 K HN 0.228 nan 8.250 nan 0.000 0.474 382 V N 6.424 126.419 119.914 0.134 0.000 2.577 382 V HA 0.398 4.518 4.120 0.001 0.000 0.303 382 V C -0.410 175.685 176.094 0.003 0.000 1.042 382 V CA -0.841 61.519 62.300 0.099 0.000 0.872 382 V CB 1.626 33.460 31.823 0.019 0.000 0.998 382 V HN 0.700 nan 8.190 nan 0.000 0.423 383 I N 4.077 124.599 120.570 -0.080 0.000 2.377 383 I HA 0.470 4.640 4.170 0.001 0.000 0.293 383 I C -0.059 175.950 176.117 -0.180 0.000 0.987 383 I CA -0.411 60.799 61.300 -0.150 0.000 1.185 383 I CB 1.673 39.517 38.000 -0.260 0.000 1.341 383 I HN 0.588 nan 8.210 nan 0.000 0.455 384 Q N 6.375 126.100 119.800 -0.127 0.000 2.256 384 Q HA 0.706 5.046 4.340 0.001 0.000 0.257 384 Q C -1.249 174.704 176.000 -0.078 0.000 0.936 384 Q CA -0.672 55.064 55.803 -0.113 0.000 0.903 384 Q CB 2.687 31.372 28.738 -0.088 0.000 1.263 384 Q HN 0.517 nan 8.270 nan 0.000 0.440 385 L N 1.392 122.585 121.223 -0.049 0.000 2.386 385 L HA 0.663 5.003 4.340 0.001 0.000 0.271 385 L C -0.374 176.551 176.870 0.092 0.000 0.993 385 L CA -0.617 54.245 54.840 0.037 0.000 0.819 385 L CB 2.019 44.139 42.059 0.101 0.000 1.294 385 L HN 0.743 nan 8.230 nan 0.000 0.414 386 S N 1.239 117.019 115.700 0.132 0.000 2.685 386 S HA 0.539 5.009 4.470 0.001 0.000 0.282 386 S C 0.499 175.200 174.600 0.168 0.000 1.159 386 S CA -0.983 57.291 58.200 0.124 0.000 0.833 386 S CB 2.313 65.556 63.200 0.071 0.000 1.151 386 S HN 0.626 nan 8.310 nan 0.000 0.485 387 R N 0.717 121.288 120.500 0.118 0.000 2.080 387 R HA -0.004 4.337 4.340 0.001 0.000 0.236 387 R C 1.553 177.920 176.300 0.112 0.000 1.137 387 R CA 1.705 57.865 56.100 0.099 0.000 0.943 387 R CB -0.389 29.947 30.300 0.059 0.000 0.846 387 R HN 0.625 nan 8.270 nan 0.000 0.431 388 K N -0.566 119.886 120.400 0.087 0.000 2.525 388 K HA 0.007 4.327 4.320 0.001 0.000 0.192 388 K C 1.022 177.677 176.600 0.091 0.000 1.029 388 K CA 0.713 57.048 56.287 0.080 0.000 1.029 388 K CB 0.434 32.969 32.500 0.060 0.000 0.814 388 K HN 0.102 nan 8.250 nan 0.000 0.503 389 T N -0.347 114.274 114.554 0.111 0.000 2.959 389 T HA 0.069 4.419 4.350 0.001 0.000 0.254 389 T C 0.940 175.705 174.700 0.108 0.000 1.003 389 T CA -0.368 61.785 62.100 0.088 0.000 0.950 389 T CB 0.008 68.910 68.868 0.057 0.000 1.090 389 T HN 0.123 nan 8.240 nan 0.000 0.503 390 F N 2.817 122.786 119.950 0.032 0.000 2.043 390 F HA -0.225 4.303 4.527 0.001 0.000 0.297 390 F C 1.968 177.802 175.800 0.058 0.000 1.118 390 F CA 1.880 59.904 58.000 0.041 0.000 1.202 390 F CB -0.188 38.808 39.000 -0.007 0.000 0.965 390 F HN 0.066 nan 8.300 nan 0.000 0.482 391 D N -0.704 119.854 120.400 0.264 0.000 2.158 391 D HA -0.207 4.434 4.640 0.001 0.000 0.197 391 D C 2.434 178.768 176.300 0.058 0.000 0.995 391 D CA 1.777 55.877 54.000 0.167 0.000 0.846 391 D CB -0.267 40.618 40.800 0.142 0.000 0.941 391 D HN 0.373 nan 8.370 nan 0.000 0.456 392 S N -0.891 114.828 115.700 0.032 0.000 2.470 392 S HA 0.021 4.491 4.470 0.001 0.000 0.222 392 S C 1.603 176.185 174.600 -0.031 0.000 1.024 392 S CA 0.222 58.427 58.200 0.007 0.000 0.931 392 S CB 0.148 63.357 63.200 0.016 0.000 0.791 392 S HN -0.008 nan 8.310 nan 0.000 0.513 393 E N 0.464 120.627 120.200 -0.062 0.000 2.318 393 E HA 0.100 4.451 4.350 0.001 0.000 0.193 393 E C 1.432 177.938 176.600 -0.156 0.000 0.998 393 E CA 0.377 56.719 56.400 -0.095 0.000 0.859 393 E CB -0.595 29.056 29.700 -0.082 0.000 0.812 393 E HN 0.720 nan 8.360 nan 0.000 0.492 394 Y N 1.283 121.328 120.300 -0.424 0.000 2.207 394 Y HA -0.212 4.339 4.550 0.001 0.000 0.287 394 Y C 2.106 177.862 175.900 -0.239 0.000 1.156 394 Y CA 1.094 58.890 58.100 -0.507 0.000 1.182 394 Y CB -0.193 37.688 38.460 -0.964 0.000 0.979 394 Y HN 0.023 nan 8.280 nan 0.000 0.521 395 I N 0.542 120.974 120.570 -0.230 0.000 2.614 395 I HA -0.190 3.980 4.170 0.001 0.000 0.258 395 I C 1.933 177.946 176.117 -0.172 0.000 1.189 395 I CA 1.351 62.520 61.300 -0.219 0.000 1.462 395 I CB -0.476 37.475 38.000 -0.081 0.000 1.092 395 I HN 0.027 nan 8.210 nan 0.000 0.442 396 K N -0.001 120.318 120.400 -0.136 0.000 2.057 396 K HA -0.093 4.227 4.320 0.001 0.000 0.206 396 K C 2.067 178.645 176.600 -0.037 0.000 1.050 396 K CA 1.782 58.028 56.287 -0.068 0.000 0.935 396 K CB -0.694 31.771 32.500 -0.058 0.000 0.715 396 K HN 0.562 nan 8.250 nan 0.000 0.439 397 T N -1.623 112.848 114.554 -0.138 0.000 3.007 397 T HA -0.073 4.278 4.350 0.001 0.000 0.270 397 T C 1.709 176.532 174.700 0.204 0.000 1.107 397 T CA 0.835 62.899 62.100 -0.061 0.000 1.118 397 T CB -0.083 68.676 68.868 -0.183 0.000 0.889 397 T HN 0.119 nan 8.240 nan 0.000 0.506 398 R N 0.549 121.013 120.500 -0.061 0.000 2.237 398 R HA 0.132 4.473 4.340 0.001 0.000 0.195 398 R C 2.596 178.904 176.300 0.014 0.000 0.956 398 R CA 1.211 57.285 56.100 -0.044 0.000 1.029 398 R CB 0.083 30.252 30.300 -0.218 0.000 0.972 398 R HN 0.656 nan 8.270 nan 0.000 0.493 399 T N -2.770 111.796 114.554 0.019 0.000 3.023 399 T HA 0.147 4.497 4.350 0.001 0.000 0.249 399 T C 0.765 175.498 174.700 0.056 0.000 1.050 399 T CA -0.119 61.994 62.100 0.022 0.000 1.088 399 T CB 0.047 68.916 68.868 0.002 0.000 0.946 399 T HN 0.024 nan 8.240 nan 0.000 0.480 400 N N 1.552 120.324 118.700 0.121 0.000 2.476 400 N HA 0.383 5.124 4.740 0.001 0.000 0.275 400 N C -1.460 174.143 175.510 0.156 0.000 1.190 400 N CA -0.638 52.505 53.050 0.155 0.000 0.977 400 N CB 0.870 39.487 38.487 0.217 0.000 1.200 400 N HN 0.160 nan 8.380 nan 0.000 0.515 401 D N 0.930 121.370 120.400 0.067 0.000 2.256 401 D HA 0.303 4.943 4.640 0.001 0.000 0.240 401 D C -0.924 175.383 176.300 0.011 0.000 1.062 401 D CA -0.505 53.431 54.000 -0.106 0.000 0.832 401 D CB 0.682 41.430 40.800 -0.087 0.000 1.135 401 D HN 0.415 nan 8.370 nan 0.000 0.484 402 W N 2.566 123.882 121.300 0.026 0.000 3.017 402 W HA 0.441 5.101 4.660 0.001 0.000 0.341 402 W C -0.488 176.057 176.519 0.044 0.000 1.180 402 W CA -0.703 56.668 57.345 0.043 0.000 1.097 402 W CB 0.446 29.932 29.460 0.044 0.000 1.468 402 W HN 0.159 nan 8.180 nan 0.000 0.584 403 D N -0.036 120.631 120.400 0.446 0.000 2.394 403 D HA 0.154 4.794 4.640 0.001 0.000 0.226 403 D C -0.361 176.116 176.300 0.294 0.000 0.990 403 D CA 1.079 55.249 54.000 0.283 0.000 0.902 403 D CB 0.686 41.718 40.800 0.386 0.000 1.038 403 D HN -0.009 nan 8.370 nan 0.000 0.499 404 F N 0.311 120.570 119.950 0.514 0.000 2.578 404 F HA 0.372 4.899 4.527 0.001 0.000 0.311 404 F C -0.363 175.414 175.800 -0.038 0.000 1.094 404 F CA -1.006 57.189 58.000 0.324 0.000 0.923 404 F CB 2.332 41.454 39.000 0.203 0.000 1.230 404 F HN -0.436 nan 8.300 nan 0.000 0.450 405 V N 3.834 123.635 119.914 -0.188 0.000 2.384 405 V HA 0.474 4.595 4.120 0.001 0.000 0.287 405 V C -0.764 175.156 176.094 -0.290 0.000 1.020 405 V CA -0.764 61.192 62.300 -0.573 0.000 0.850 405 V CB 1.715 32.825 31.823 -1.189 0.000 0.987 405 V HN 0.507 nan 8.190 nan 0.000 0.436 406 V N 5.394 125.177 119.914 -0.218 0.000 2.328 406 V HA 0.604 4.725 4.120 0.001 0.000 0.278 406 V C 0.311 176.290 176.094 -0.193 0.000 1.021 406 V CA -0.186 62.002 62.300 -0.185 0.000 0.838 406 V CB 1.581 33.270 31.823 -0.223 0.000 0.999 406 V HN 1.034 nan 8.190 nan 0.000 0.447 407 T N 0.614 115.039 114.554 -0.216 0.000 2.906 407 T HA 0.669 5.019 4.350 0.001 0.000 0.295 407 T C 0.126 174.823 174.700 -0.005 0.000 1.075 407 T CA -0.329 61.701 62.100 -0.116 0.000 1.005 407 T CB 1.974 70.778 68.868 -0.106 0.000 1.136 407 T HN 0.627 nan 8.240 nan 0.000 0.498 408 T N -0.918 113.690 114.554 0.090 0.000 2.793 408 T HA 0.265 4.615 4.350 0.001 0.000 0.299 408 T C 0.831 175.698 174.700 0.279 0.000 1.038 408 T CA 0.212 62.409 62.100 0.161 0.000 0.948 408 T CB -0.126 68.814 68.868 0.120 0.000 1.231 408 T HN 0.761 nan 8.240 nan 0.000 0.538 409 D N -0.340 120.227 120.400 0.279 0.000 2.371 409 D HA -0.032 4.608 4.640 0.001 0.000 0.234 409 D C 1.457 177.901 176.300 0.240 0.000 1.049 409 D CA 0.053 54.246 54.000 0.322 0.000 0.907 409 D CB -0.881 40.042 40.800 0.206 0.000 0.891 409 D HN 0.529 nan 8.370 nan 0.000 0.531 410 I N -0.063 120.606 120.570 0.164 0.000 2.264 410 I HA -0.200 3.971 4.170 0.001 0.000 0.248 410 I C 1.987 178.075 176.117 -0.048 0.000 1.111 410 I CA 0.794 62.081 61.300 -0.021 0.000 1.382 410 I CB -1.375 36.533 38.000 -0.154 0.000 1.060 410 I HN -0.115 nan 8.210 nan 0.000 0.418 411 S N 0.321 116.169 115.700 0.247 0.000 2.528 411 S HA -0.157 4.313 4.470 0.001 0.000 0.244 411 S C 1.682 176.507 174.600 0.375 0.000 0.982 411 S CA 0.913 59.362 58.200 0.416 0.000 0.953 411 S CB -0.643 62.934 63.200 0.627 0.000 0.754 411 S HN 0.587 nan 8.310 nan 0.000 0.529 412 E N 0.205 120.563 120.200 0.264 0.000 2.481 412 E HA 0.046 4.396 4.350 0.001 0.000 0.195 412 E C -0.262 176.422 176.600 0.139 0.000 1.047 412 E CA 0.484 56.986 56.400 0.170 0.000 0.867 412 E CB 0.144 29.919 29.700 0.125 0.000 0.858 412 E HN 0.392 nan 8.360 nan 0.000 0.513 413 M N -0.270 119.281 119.600 -0.081 0.000 2.243 413 M HA 0.293 4.774 4.480 0.001 0.000 0.324 413 M C 0.402 176.514 176.300 -0.313 0.000 1.031 413 M CA -0.855 54.275 55.300 -0.283 0.000 0.949 413 M CB 0.732 32.861 32.600 -0.785 0.000 1.615 413 M HN 0.040 nan 8.290 nan 0.000 0.430 414 G N 3.049 111.727 108.800 -0.204 0.000 2.216 414 G HA2 0.045 4.006 3.960 0.001 0.000 0.263 414 G HA3 0.045 4.006 3.960 0.001 0.000 0.263 414 G C -0.139 174.631 174.900 -0.216 0.000 0.837 414 G CA 0.691 45.680 45.100 -0.185 0.000 1.227 414 G HN 1.183 nan 8.290 nan 0.000 0.407 415 A N 1.581 124.328 122.820 -0.123 0.000 2.427 415 A HA 0.809 5.129 4.320 0.001 0.000 0.298 415 A C -0.398 177.094 177.584 -0.153 0.000 1.036 415 A CA -0.849 51.083 52.037 -0.176 0.000 0.701 415 A CB 1.520 20.523 19.000 0.006 0.000 1.250 415 A HN 0.390 nan 8.150 nan 0.000 0.412 416 N N 0.573 119.104 118.700 -0.281 0.000 2.242 416 N HA 0.756 5.497 4.740 0.001 0.000 0.292 416 N C -1.800 173.423 175.510 -0.477 0.000 1.125 416 N CA -0.035 52.888 53.050 -0.212 0.000 0.783 416 N CB 1.924 40.419 38.487 0.013 0.000 1.558 416 N HN 0.467 nan 8.380 nan 0.000 0.472 417 F N 0.003 120.124 119.950 0.284 0.000 2.578 417 F HA 0.360 4.888 4.527 0.000 0.000 0.311 417 F C 0.682 176.652 175.800 0.283 0.000 1.094 417 F CA -0.962 57.239 58.000 0.335 0.000 0.923 417 F CB 1.913 41.164 39.000 0.418 0.000 1.230 417 F HN 0.138 nan 8.300 nan 0.000 0.450 418 K N 2.429 123.071 120.400 0.404 0.000 2.127 418 K HA 0.666 4.987 4.320 0.001 0.000 0.261 418 K C -0.884 175.822 176.600 0.176 0.000 1.129 418 K CA 0.071 56.480 56.287 0.203 0.000 0.993 418 K CB -0.221 32.326 32.500 0.077 0.000 1.410 418 K HN 0.807 nan 8.250 nan 0.000 0.380 419 A N 3.333 126.305 122.820 0.254 0.000 2.469 419 A HA 0.398 4.719 4.320 0.001 0.000 0.299 419 A C -0.379 177.319 177.584 0.190 0.000 1.098 419 A CA -0.730 51.440 52.037 0.222 0.000 0.737 419 A CB 1.316 20.539 19.000 0.372 0.000 1.312 419 A HN 0.669 nan 8.150 nan 0.000 0.414 420 E N -0.078 120.242 120.200 0.199 0.000 2.447 420 E HA 0.153 4.504 4.350 0.001 0.000 0.204 420 E C 0.504 177.231 176.600 0.212 0.000 0.977 420 E CA 0.314 56.858 56.400 0.239 0.000 0.950 420 E CB 0.622 30.521 29.700 0.332 0.000 0.975 420 E HN 0.467 nan 8.360 nan 0.000 0.496 421 R N 0.281 120.853 120.500 0.121 0.000 2.668 421 R HA 0.495 4.835 4.340 0.001 0.000 0.272 421 R C -1.771 174.551 176.300 0.036 0.000 1.019 421 R CA -0.548 55.525 56.100 -0.046 0.000 0.894 421 R CB 1.627 31.588 30.300 -0.565 0.000 1.228 421 R HN -0.084 nan 8.270 nan 0.000 0.460 422 V N 5.286 125.262 119.914 0.104 0.000 2.540 422 V HA 0.504 4.624 4.120 0.001 0.000 0.302 422 V C 0.027 176.180 176.094 0.099 0.000 1.035 422 V CA -0.717 61.710 62.300 0.212 0.000 0.873 422 V CB 1.887 33.974 31.823 0.439 0.000 0.992 422 V HN 0.622 nan 8.190 nan 0.000 0.428 423 I N 3.840 124.429 120.570 0.032 0.000 2.339 423 I HA 0.453 4.624 4.170 0.001 0.000 0.290 423 I C -0.955 175.124 176.117 -0.063 0.000 0.994 423 I CA -0.130 61.041 61.300 -0.215 0.000 1.191 423 I CB 1.687 39.264 38.000 -0.706 0.000 1.343 423 I HN 0.606 nan 8.210 nan 0.000 0.458 424 D N 8.864 129.218 120.400 -0.075 0.000 2.358 424 D HA 0.283 4.924 4.640 0.001 0.000 0.253 424 D C -2.053 174.280 176.300 0.055 0.000 1.288 424 D CA -1.820 52.240 54.000 0.101 0.000 0.950 424 D CB 1.991 42.912 40.800 0.202 0.000 1.197 424 D HN 0.154 nan 8.370 nan 0.000 0.550 425 P HA -0.003 nan 4.420 nan 0.000 0.247 425 P C -0.294 177.073 177.300 0.112 0.000 1.225 425 P CA 0.031 63.201 63.100 0.116 0.000 0.768 425 P CB 0.030 31.840 31.700 0.183 0.000 1.020 426 R N -0.386 120.182 120.500 0.113 0.000 3.322 426 R HA -0.141 4.199 4.340 0.001 0.000 0.253 426 R C -0.082 176.256 176.300 0.063 0.000 0.987 426 R CA 0.575 56.716 56.100 0.069 0.000 0.666 426 R CB -1.379 28.946 30.300 0.040 0.000 1.072 426 R HN 0.348 nan 8.270 nan 0.000 0.447 427 R N -0.093 120.465 120.500 0.097 0.000 2.744 427 R HA 0.658 4.998 4.340 0.001 0.000 0.279 427 R C -0.054 176.301 176.300 0.092 0.000 0.977 427 R CA -0.206 55.945 56.100 0.084 0.000 0.906 427 R CB 2.118 32.475 30.300 0.096 0.000 1.197 427 R HN 0.435 nan 8.270 nan 0.000 0.463 428 C N -0.303 119.036 119.300 0.065 0.000 3.321 428 C HA 0.693 5.153 4.460 0.001 0.000 0.329 428 C C -0.739 174.271 174.990 0.034 0.000 1.394 428 C CA -1.121 57.934 59.018 0.062 0.000 1.291 428 C CB 1.739 29.513 27.740 0.057 0.000 1.606 428 C HN 0.592 nan 8.230 nan 0.000 0.463 429 M N 1.587 121.200 119.600 0.022 0.000 2.644 429 M HA 0.646 5.127 4.480 0.001 0.000 0.316 429 M C -0.504 175.773 176.300 -0.037 0.000 1.200 429 M CA -0.066 55.230 55.300 -0.007 0.000 0.944 429 M CB 1.651 34.245 32.600 -0.010 0.000 1.691 429 M HN 0.855 nan 8.290 nan 0.000 0.471 430 K N 1.928 122.285 120.400 -0.072 0.000 2.525 430 K HA 0.489 4.810 4.320 0.001 0.000 0.254 430 K C -2.683 173.812 176.600 -0.176 0.000 0.934 430 K CA -1.471 54.734 56.287 -0.136 0.000 0.802 430 K CB 3.055 35.483 32.500 -0.119 0.000 1.295 430 K HN 0.332 nan 8.250 nan 0.000 0.433 431 P HA 0.137 nan 4.420 nan 0.000 0.276 431 P C -0.800 176.351 177.300 -0.247 0.000 1.230 431 P CA -0.318 62.627 63.100 -0.258 0.000 0.776 431 P CB 1.008 32.531 31.700 -0.294 0.000 0.888 432 V N 5.109 124.892 119.914 -0.219 0.000 2.760 432 V HA 0.313 4.433 4.120 0.001 0.000 0.309 432 V C 0.405 176.351 176.094 -0.247 0.000 1.077 432 V CA -0.724 61.463 62.300 -0.188 0.000 0.910 432 V CB 2.253 34.003 31.823 -0.123 0.000 1.008 432 V HN 0.399 nan 8.190 nan 0.000 0.424 433 I N 5.232 125.654 120.570 -0.247 0.000 2.308 433 I HA 0.267 4.438 4.170 0.001 0.000 0.293 433 I C -0.555 175.458 176.117 -0.172 0.000 1.078 433 I CA -0.137 60.971 61.300 -0.320 0.000 1.292 433 I CB 0.850 38.684 38.000 -0.277 0.000 1.423 433 I HN 0.358 nan 8.210 nan 0.000 0.493 434 L N 6.673 127.796 121.223 -0.167 0.000 2.287 434 L HA 0.347 4.688 4.340 0.001 0.000 0.287 434 L C 0.602 177.452 176.870 -0.034 0.000 1.022 434 L CA 0.250 55.043 54.840 -0.078 0.000 0.814 434 L CB 1.482 43.499 42.059 -0.070 0.000 1.217 434 L HN 0.436 nan 8.230 nan 0.000 0.420 435 T N 2.276 116.835 114.554 0.008 0.000 3.268 435 T HA 0.169 4.519 4.350 0.001 0.000 0.244 435 T C -0.140 174.585 174.700 0.042 0.000 0.915 435 T CA -0.145 61.984 62.100 0.049 0.000 0.935 435 T CB -0.719 68.190 68.868 0.067 0.000 1.110 435 T HN 0.419 nan 8.240 nan 0.000 0.573 436 D N 1.424 121.841 120.400 0.028 0.000 2.441 436 D HA 0.418 5.058 4.640 0.001 0.000 0.221 436 D C 1.234 177.555 176.300 0.035 0.000 1.156 436 D CA 0.693 54.709 54.000 0.026 0.000 0.896 436 D CB 0.856 41.664 40.800 0.014 0.000 1.028 436 D HN 0.482 nan 8.370 nan 0.000 0.509 437 G N 4.292 113.115 108.800 0.039 0.000 3.922 437 G HA2 -0.226 3.735 3.960 0.001 0.000 0.208 437 G HA3 -0.226 3.735 3.960 0.001 0.000 0.208 437 G C 0.168 175.100 174.900 0.054 0.000 1.491 437 G CA 0.381 45.505 45.100 0.040 0.000 1.017 437 G HN 0.586 nan 8.290 nan 0.000 0.603 438 E N 0.236 120.479 120.200 0.072 0.000 2.449 438 E HA 0.652 5.002 4.350 0.001 0.000 0.278 438 E C -0.824 175.859 176.600 0.138 0.000 0.992 438 E CA -0.782 55.681 56.400 0.105 0.000 0.807 438 E CB 1.580 31.341 29.700 0.102 0.000 1.350 438 E HN 0.350 nan 8.360 nan 0.000 0.462 439 E N 1.290 121.618 120.200 0.213 0.000 2.257 439 E HA 0.203 4.553 4.350 0.001 0.000 0.278 439 E C -0.810 175.962 176.600 0.288 0.000 1.049 439 E CA -0.103 56.445 56.400 0.246 0.000 0.876 439 E CB 0.643 30.562 29.700 0.366 0.000 1.035 439 E HN 0.360 nan 8.360 nan 0.000 0.419 440 R N 2.163 122.669 120.500 0.010 0.000 2.836 440 R HA 0.497 4.838 4.340 0.001 0.000 0.269 440 R C -1.347 174.615 176.300 -0.563 0.000 1.010 440 R CA -1.009 54.987 56.100 -0.174 0.000 0.930 440 R CB 2.099 32.396 30.300 -0.005 0.000 1.218 440 R HN 0.257 nan 8.270 nan 0.000 0.473 441 V N 2.751 122.234 119.914 -0.718 0.000 2.370 441 V HA 0.442 4.562 4.120 0.001 0.000 0.283 441 V C -0.129 175.776 176.094 -0.314 0.000 1.023 441 V CA -0.440 61.477 62.300 -0.638 0.000 0.857 441 V CB 1.370 32.769 31.823 -0.706 0.000 0.985 441 V HN 0.549 nan 8.190 nan 0.000 0.443 442 I N 4.450 124.880 120.570 -0.233 0.000 2.910 442 I HA 0.508 4.678 4.170 0.001 0.000 0.310 442 I C -0.746 175.285 176.117 -0.143 0.000 1.043 442 I CA -1.043 60.174 61.300 -0.138 0.000 1.053 442 I CB 2.316 40.270 38.000 -0.077 0.000 1.242 442 I HN 0.436 nan 8.210 nan 0.000 0.452 443 L N 5.464 126.622 121.223 -0.108 0.000 2.314 443 L HA 0.407 4.748 4.340 0.001 0.000 0.275 443 L C 0.244 177.077 176.870 -0.062 0.000 1.068 443 L CA -0.595 54.185 54.840 -0.100 0.000 0.894 443 L CB 0.937 42.938 42.059 -0.097 0.000 1.275 443 L HN 0.675 nan 8.230 nan 0.000 0.432 444 A N 2.923 125.703 122.820 -0.066 0.000 2.580 444 A HA 0.280 4.601 4.320 0.001 0.000 0.244 444 A C 1.155 178.725 177.584 -0.024 0.000 1.045 444 A CA 0.492 52.505 52.037 -0.041 0.000 0.761 444 A CB -0.091 18.882 19.000 -0.045 0.000 0.962 444 A HN 0.753 nan 8.150 nan 0.000 0.512 445 G N 2.960 111.755 108.800 -0.009 0.000 2.902 445 G HA2 0.299 4.259 3.960 0.001 0.000 0.240 445 G HA3 0.299 4.259 3.960 0.001 0.000 0.240 445 G C -2.335 172.570 174.900 0.008 0.000 1.244 445 G CA -0.545 44.557 45.100 0.003 0.000 0.862 445 G HN 0.641 nan 8.290 nan 0.000 0.603 446 P HA 0.085 nan 4.420 nan 0.000 0.258 446 P C 0.190 177.506 177.300 0.026 0.000 1.172 446 P CA 0.966 64.084 63.100 0.030 0.000 0.762 446 P CB 0.242 31.967 31.700 0.042 0.000 0.764 447 M N 2.899 122.513 119.600 0.024 0.000 2.704 447 M HA 0.736 5.217 4.480 0.001 0.000 0.284 447 M C -3.015 173.296 176.300 0.019 0.000 1.275 447 M CA -3.088 52.223 55.300 0.018 0.000 0.811 447 M CB 1.749 34.354 32.600 0.008 0.000 1.741 447 M HN -0.126 nan 8.290 nan 0.000 0.458 448 P HA 0.117 nan 4.420 nan 0.000 0.266 448 P C -0.459 176.833 177.300 -0.014 0.000 1.195 448 P CA -0.384 62.713 63.100 -0.006 0.000 0.768 448 P CB 0.486 32.175 31.700 -0.019 0.000 0.838 449 V N 0.606 120.502 119.914 -0.029 0.000 3.295 449 V HA 0.436 4.556 4.120 0.001 0.000 0.308 449 V C 0.502 176.552 176.094 -0.073 0.000 1.068 449 V CA -0.314 61.967 62.300 -0.032 0.000 1.062 449 V CB 0.405 32.207 31.823 -0.034 0.000 1.162 449 V HN 0.372 nan 8.190 nan 0.000 0.456 450 T N 0.408 114.940 114.554 -0.037 0.000 2.828 450 T HA 0.236 4.586 4.350 0.001 0.000 0.290 450 T C 1.201 175.849 174.700 -0.085 0.000 1.019 450 T CA 0.104 62.193 62.100 -0.019 0.000 1.031 450 T CB 0.194 69.100 68.868 0.063 0.000 1.001 450 T HN 0.836 nan 8.240 nan 0.000 0.531 451 H N 1.084 120.113 119.070 -0.067 0.000 2.353 451 H HA -0.062 4.494 4.556 0.001 0.000 0.300 451 H C 2.422 177.661 175.328 -0.148 0.000 1.090 451 H CA 1.641 57.616 56.048 -0.122 0.000 1.327 451 H CB -0.004 29.695 29.762 -0.104 0.000 1.383 451 H HN 0.451 nan 8.280 nan 0.000 0.508 452 S N 0.351 116.070 115.700 0.031 0.000 2.356 452 S HA -0.131 4.339 4.470 0.001 0.000 0.223 452 S C 2.486 177.020 174.600 -0.109 0.000 1.032 452 S CA 1.078 59.249 58.200 -0.047 0.000 1.005 452 S CB -0.182 63.018 63.200 0.001 0.000 0.867 452 S HN 0.297 nan 8.310 nan 0.000 0.449 453 S N 1.684 117.341 115.700 -0.072 0.000 2.353 453 S HA -0.091 4.379 4.470 0.001 0.000 0.222 453 S C 2.337 176.818 174.600 -0.199 0.000 1.035 453 S CA 1.101 59.239 58.200 -0.105 0.000 1.025 453 S CB -0.628 62.540 63.200 -0.055 0.000 0.902 453 S HN 0.618 nan 8.310 nan 0.000 0.440 454 A N 1.399 124.100 122.820 -0.198 0.000 1.908 454 A HA -0.004 4.316 4.320 0.001 0.000 0.218 454 A C 2.331 179.702 177.584 -0.355 0.000 1.181 454 A CA 1.931 53.821 52.037 -0.245 0.000 0.627 454 A CB -1.089 17.746 19.000 -0.276 0.000 0.818 454 A HN 0.545 nan 8.150 nan 0.000 0.445 455 A N -1.405 121.221 122.820 -0.323 0.000 1.930 455 A HA -0.148 4.172 4.320 0.001 0.000 0.217 455 A C 2.119 179.532 177.584 -0.285 0.000 1.175 455 A CA 1.539 53.376 52.037 -0.334 0.000 0.627 455 A CB -0.411 18.444 19.000 -0.240 0.000 0.815 455 A HN 0.505 nan 8.150 nan 0.000 0.443 456 Q N -0.192 119.454 119.800 -0.257 0.000 2.119 456 Q HA -0.116 4.224 4.340 0.001 0.000 0.201 456 Q C 2.237 178.114 176.000 -0.206 0.000 0.972 456 Q CA 1.312 56.983 55.803 -0.219 0.000 0.847 456 Q CB -0.297 28.310 28.738 -0.219 0.000 0.903 456 Q HN 0.709 nan 8.270 nan 0.000 0.433 457 R N 0.306 120.585 120.500 -0.368 0.000 2.062 457 R HA -0.063 4.278 4.340 0.001 0.000 0.231 457 R C 2.394 178.610 176.300 -0.140 0.000 1.136 457 R CA 1.238 57.007 56.100 -0.552 0.000 0.948 457 R CB -0.370 29.346 30.300 -0.973 0.000 0.845 457 R HN 0.132 nan 8.270 nan 0.000 0.430 458 R N 0.927 121.225 120.500 -0.335 0.000 2.152 458 R HA -0.093 4.247 4.340 0.001 0.000 0.232 458 R C 2.074 178.274 176.300 -0.168 0.000 1.117 458 R CA 1.592 57.394 56.100 -0.495 0.000 0.981 458 R CB -0.458 29.066 30.300 -1.293 0.000 0.870 458 R HN 0.311 nan 8.270 nan 0.000 0.451 459 G N 0.414 109.137 108.800 -0.128 0.000 2.535 459 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 459 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 459 G C 1.147 176.099 174.900 0.087 0.000 1.122 459 G CA -0.028 45.058 45.100 -0.022 0.000 0.769 459 G HN 0.182 nan 8.290 nan 0.000 0.549 460 R N -0.180 120.423 120.500 0.172 0.000 2.189 460 R HA 0.035 4.376 4.340 0.001 0.000 0.223 460 R C 1.243 177.702 176.300 0.264 0.000 1.092 460 R CA 0.631 56.909 56.100 0.297 0.000 0.989 460 R CB -0.954 29.643 30.300 0.496 0.000 0.876 460 R HN 0.472 nan 8.270 nan 0.000 0.457 461 V N -5.511 114.526 119.914 0.205 0.000 3.046 461 V HA 0.850 4.970 4.120 0.001 0.000 0.316 461 V C 0.875 177.053 176.094 0.140 0.000 1.104 461 V CA -0.428 61.984 62.300 0.186 0.000 1.006 461 V CB 1.649 33.591 31.823 0.199 0.000 1.058 461 V HN 0.303 nan 8.190 nan 0.000 0.440 462 G N 1.972 110.852 108.800 0.132 0.000 2.141 462 G HA2 -0.221 3.740 3.960 0.001 0.000 0.242 462 G HA3 -0.221 3.740 3.960 0.001 0.000 0.242 462 G C 0.720 175.685 174.900 0.109 0.000 0.982 462 G CA 0.470 45.637 45.100 0.111 0.000 0.662 462 G HN 1.259 nan 8.290 nan 0.000 0.527 463 R N 0.232 120.801 120.500 0.115 0.000 2.300 463 R HA 0.116 4.456 4.340 0.001 0.000 0.199 463 R C 0.388 176.746 176.300 0.097 0.000 0.920 463 R CA 0.425 56.591 56.100 0.111 0.000 1.046 463 R CB -0.004 30.360 30.300 0.106 0.000 0.984 463 R HN 0.484 nan 8.270 nan 0.000 0.493 464 N N 1.759 120.514 118.700 0.090 0.000 2.469 464 N HA 0.195 4.935 4.740 0.001 0.000 0.253 464 N C -2.156 173.395 175.510 0.068 0.000 0.970 464 N CA -1.949 51.146 53.050 0.075 0.000 0.940 464 N CB 1.979 40.508 38.487 0.069 0.000 1.128 464 N HN -0.260 nan 8.380 nan 0.000 0.503 465 P HA -0.129 nan 4.420 nan 0.000 0.222 465 P C 0.993 178.320 177.300 0.045 0.000 1.147 465 P CA 0.788 63.920 63.100 0.053 0.000 0.790 465 P CB 0.290 32.021 31.700 0.051 0.000 0.780 466 K N -0.419 120.006 120.400 0.042 0.000 2.044 466 K HA -0.068 4.253 4.320 0.001 0.000 0.210 466 K C 0.503 177.124 176.600 0.036 0.000 1.049 466 K CA 1.222 57.530 56.287 0.035 0.000 0.927 466 K CB -1.086 31.433 32.500 0.031 0.000 0.713 466 K HN 0.296 nan 8.250 nan 0.000 0.443 467 N N 1.614 120.341 118.700 0.045 0.000 2.455 467 N HA 0.064 4.804 4.740 0.001 0.000 0.280 467 N C 0.336 175.879 175.510 0.054 0.000 1.055 467 N CA 0.026 53.105 53.050 0.049 0.000 0.961 467 N CB 1.249 39.772 38.487 0.059 0.000 1.121 467 N HN 0.125 nan 8.380 nan 0.000 0.476 468 E N 0.153 120.382 120.200 0.049 0.000 2.476 468 E HA 0.107 4.458 4.350 0.001 0.000 0.199 468 E C -0.282 176.353 176.600 0.059 0.000 1.021 468 E CA 0.148 56.578 56.400 0.049 0.000 0.907 468 E CB 0.267 29.989 29.700 0.036 0.000 0.974 468 E HN 0.437 nan 8.360 nan 0.000 0.489 469 N N 1.839 120.583 118.700 0.073 0.000 2.535 469 N HA 0.105 4.846 4.740 0.001 0.000 0.294 469 N C -0.815 174.773 175.510 0.130 0.000 1.408 469 N CA -0.066 53.039 53.050 0.092 0.000 0.927 469 N CB 0.573 39.114 38.487 0.089 0.000 1.276 469 N HN 0.002 nan 8.380 nan 0.000 0.505 470 D N 1.841 122.316 120.400 0.125 0.000 2.344 470 D HA 0.132 4.772 4.640 0.001 0.000 0.244 470 D C 0.712 177.095 176.300 0.139 0.000 1.134 470 D CA 0.359 54.448 54.000 0.149 0.000 0.930 470 D CB 0.996 41.880 40.800 0.140 0.000 1.175 470 D HN 0.317 nan 8.370 nan 0.000 0.437 471 Q N 0.245 120.124 119.800 0.131 0.000 2.379 471 Q HA 0.428 4.769 4.340 0.001 0.000 0.278 471 Q C -1.718 174.382 176.000 0.167 0.000 1.068 471 Q CA -1.115 54.757 55.803 0.115 0.000 0.816 471 Q CB 1.731 30.492 28.738 0.038 0.000 1.387 471 Q HN 0.443 nan 8.270 nan 0.000 0.413 472 Y N 2.477 122.817 120.300 0.067 0.000 2.388 472 Y HA 0.500 5.050 4.550 0.000 0.000 0.328 472 Y C -1.765 174.206 175.900 0.118 0.000 0.963 472 Y CA -1.421 56.751 58.100 0.118 0.000 1.240 472 Y CB 0.996 39.573 38.460 0.194 0.000 1.118 472 Y HN 0.698 nan 8.280 nan 0.000 0.484 473 I N 8.944 129.346 120.570 -0.280 0.000 2.307 473 I HA 0.264 4.434 4.170 0.001 0.000 0.289 473 I C -0.650 175.171 176.117 -0.493 0.000 1.021 473 I CA -0.683 60.374 61.300 -0.404 0.000 1.224 473 I CB -0.006 37.758 38.000 -0.394 0.000 1.376 473 I HN 0.549 nan 8.210 nan 0.000 0.470 474 Y N 4.694 124.652 120.300 -0.569 0.000 2.686 474 Y HA 0.904 5.454 4.550 0.001 0.000 0.330 474 Y C -0.667 175.091 175.900 -0.236 0.000 1.082 474 Y CA -1.755 56.072 58.100 -0.456 0.000 1.158 474 Y CB 1.635 39.789 38.460 -0.510 0.000 1.333 474 Y HN 0.414 nan 8.280 nan 0.000 0.519 475 M N 2.071 121.702 119.600 0.051 0.000 2.274 475 M HA 0.574 5.054 4.480 0.001 0.000 0.272 475 M C -0.807 175.568 176.300 0.125 0.000 1.053 475 M CA 0.237 55.538 55.300 0.002 0.000 0.978 475 M CB 1.746 34.322 32.600 -0.039 0.000 1.836 475 M HN 1.561 nan 8.290 nan 0.000 0.484 476 G N 2.630 111.514 108.800 0.140 0.000 2.663 476 G HA2 -0.087 3.873 3.960 0.001 0.000 0.686 476 G HA3 -0.087 3.873 3.960 0.001 0.000 0.686 476 G C -1.651 173.329 174.900 0.133 0.000 1.246 476 G CA -0.739 44.428 45.100 0.112 0.000 0.795 476 G HN 0.825 nan 8.290 nan 0.000 0.627 477 E N 0.945 121.182 120.200 0.061 0.000 2.191 477 E HA 0.582 4.932 4.350 0.001 0.000 0.274 477 E C -1.755 174.788 176.600 -0.094 0.000 0.948 477 E CA -1.648 54.754 56.400 0.004 0.000 0.802 477 E CB 2.106 31.825 29.700 0.033 0.000 1.137 477 E HN 0.393 nan 8.360 nan 0.000 0.397 478 P HA 0.206 nan 4.420 nan 0.000 0.275 478 P C -0.698 176.389 177.300 -0.355 0.000 1.266 478 P CA -0.442 62.426 63.100 -0.386 0.000 0.793 478 P CB 0.835 32.122 31.700 -0.688 0.000 1.074 479 L N 0.128 121.208 121.223 -0.239 0.000 2.481 479 L HA 0.230 4.570 4.340 0.001 0.000 0.255 479 L C 0.524 177.433 176.870 0.064 0.000 1.192 479 L CA -0.097 54.718 54.840 -0.043 0.000 0.924 479 L CB 0.465 42.516 42.059 -0.012 0.000 1.179 479 L HN 0.401 nan 8.230 nan 0.000 0.491 480 E N 1.628 121.996 120.200 0.279 0.000 2.188 480 E HA -0.127 4.223 4.350 0.001 0.000 0.243 480 E C 0.347 177.002 176.600 0.092 0.000 1.269 480 E CA 0.509 57.055 56.400 0.244 0.000 0.979 480 E CB 0.046 29.865 29.700 0.199 0.000 1.076 480 E HN 0.533 nan 8.360 nan 0.000 0.452 481 N N 3.164 121.899 118.700 0.058 0.000 2.127 481 N HA -0.040 4.701 4.740 0.001 0.000 0.229 481 N C -1.185 174.338 175.510 0.022 0.000 1.374 481 N CA -0.336 52.727 53.050 0.022 0.000 0.763 481 N CB 0.489 38.989 38.487 0.022 0.000 1.269 481 N HN 0.272 nan 8.380 nan 0.000 0.516 482 D N 1.227 121.660 120.400 0.054 0.000 2.482 482 D HA 0.161 4.801 4.640 0.001 0.000 0.244 482 D C 0.775 177.128 176.300 0.089 0.000 1.242 482 D CA 0.822 54.894 54.000 0.118 0.000 1.097 482 D CB 0.134 41.067 40.800 0.221 0.000 1.109 482 D HN 0.518 nan 8.370 nan 0.000 0.510 483 E N 2.344 122.565 120.200 0.034 0.000 2.536 483 E HA -0.005 4.345 4.350 0.001 0.000 0.220 483 E C 0.882 177.517 176.600 0.057 0.000 0.876 483 E CA 0.213 56.584 56.400 -0.049 0.000 1.190 483 E CB -0.188 29.449 29.700 -0.105 0.000 1.191 483 E HN 0.501 nan 8.360 nan 0.000 0.557 484 D N -0.659 119.783 120.400 0.069 0.000 2.368 484 D HA 0.105 4.746 4.640 0.001 0.000 0.218 484 D C 0.523 176.853 176.300 0.050 0.000 1.112 484 D CA -0.214 53.818 54.000 0.052 0.000 0.834 484 D CB -1.008 39.799 40.800 0.012 0.000 0.953 484 D HN 0.327 nan 8.370 nan 0.000 0.505 485 C N 0.921 120.294 119.300 0.121 0.000 2.499 485 C HA 0.653 5.114 4.460 0.001 0.000 0.386 485 C C 2.106 177.071 174.990 -0.041 0.000 1.293 485 C CA 0.071 59.084 59.018 -0.009 0.000 1.884 485 C CB -0.332 27.395 27.740 -0.021 0.000 2.509 485 C HN 0.444 nan 8.230 nan 0.000 0.566 486 A N 3.825 126.539 122.820 -0.177 0.000 2.194 486 A HA -0.166 4.155 4.320 0.001 0.000 0.220 486 A C 1.874 179.396 177.584 -0.103 0.000 1.162 486 A CA 1.635 53.585 52.037 -0.145 0.000 0.674 486 A CB -0.716 18.158 19.000 -0.211 0.000 0.789 486 A HN 1.031 nan 8.150 nan 0.000 0.470 487 H N -1.460 117.441 119.070 -0.283 0.000 2.387 487 H HA -0.176 4.380 4.556 0.001 0.000 0.299 487 H C 1.805 176.833 175.328 -0.499 0.000 1.099 487 H CA 1.272 57.037 56.048 -0.471 0.000 1.315 487 H CB -0.493 28.840 29.762 -0.714 0.000 1.380 487 H HN 0.833 nan 8.280 nan 0.000 0.513 488 W N 1.346 122.686 121.300 0.067 0.000 2.379 488 W HA -0.082 4.578 4.660 0.000 0.000 0.307 488 W C 2.763 179.283 176.519 0.002 0.000 1.200 488 W CA 0.941 58.303 57.345 0.027 0.000 1.297 488 W CB -0.196 29.276 29.460 0.020 0.000 1.140 488 W HN 0.074 nan 8.180 nan 0.000 0.507 489 K N 0.994 121.494 120.400 0.167 0.000 2.097 489 K HA -0.190 4.130 4.320 0.001 0.000 0.205 489 K C 1.708 178.242 176.600 -0.110 0.000 1.050 489 K CA 1.664 57.977 56.287 0.044 0.000 0.938 489 K CB -0.198 32.317 32.500 0.026 0.000 0.718 489 K HN 0.159 nan 8.250 nan 0.000 0.442 490 E N -0.058 120.097 120.200 -0.076 0.000 2.110 490 E HA -0.173 4.178 4.350 0.001 0.000 0.193 490 E C 1.926 178.471 176.600 -0.093 0.000 0.988 490 E CA 0.968 57.311 56.400 -0.095 0.000 0.804 490 E CB -0.068 29.612 29.700 -0.034 0.000 0.745 490 E HN 0.444 nan 8.360 nan 0.000 0.458 491 A N 1.404 124.177 122.820 -0.078 0.000 1.969 491 A HA -0.186 4.134 4.320 0.001 0.000 0.218 491 A C 2.052 179.644 177.584 0.015 0.000 1.169 491 A CA 1.437 53.442 52.037 -0.053 0.000 0.635 491 A CB -0.197 18.773 19.000 -0.049 0.000 0.810 491 A HN -0.030 nan 8.150 nan 0.000 0.445 492 K N -0.105 120.316 120.400 0.034 0.000 2.057 492 K HA 0.003 4.324 4.320 0.001 0.000 0.206 492 K C 1.895 178.519 176.600 0.039 0.000 1.050 492 K CA 1.766 58.106 56.287 0.088 0.000 0.935 492 K CB -0.424 32.174 32.500 0.163 0.000 0.715 492 K HN 0.529 nan 8.250 nan 0.000 0.439 493 M N -0.119 119.369 119.600 -0.186 0.000 2.213 493 M HA -0.139 4.341 4.480 0.001 0.000 0.263 493 M C 1.865 178.204 176.300 0.065 0.000 1.062 493 M CA 1.353 56.476 55.300 -0.295 0.000 1.105 493 M CB -0.267 31.987 32.600 -0.577 0.000 1.385 493 M HN 0.077 nan 8.290 nan 0.000 0.417 494 L N -0.259 121.024 121.223 0.099 0.000 2.068 494 L HA -0.126 4.214 4.340 0.001 0.000 0.204 494 L C 2.355 179.287 176.870 0.104 0.000 1.076 494 L CA 0.861 55.781 54.840 0.133 0.000 0.753 494 L CB -0.505 41.560 42.059 0.010 0.000 0.910 494 L HN 0.274 nan 8.230 nan 0.000 0.439 495 L N -0.217 121.057 121.223 0.085 0.000 2.012 495 L HA -0.252 4.089 4.340 0.001 0.000 0.210 495 L C 1.898 178.833 176.870 0.109 0.000 1.073 495 L CA 1.161 56.060 54.840 0.099 0.000 0.748 495 L CB -0.561 41.564 42.059 0.109 0.000 0.891 495 L HN 0.259 nan 8.230 nan 0.000 0.431 496 D N -0.280 120.192 120.400 0.120 0.000 2.403 496 D HA -0.119 4.521 4.640 0.001 0.000 0.227 496 D C 1.327 177.692 176.300 0.108 0.000 0.995 496 D CA 0.762 54.829 54.000 0.112 0.000 0.928 496 D CB -0.138 40.743 40.800 0.135 0.000 0.887 496 D HN 0.345 nan 8.370 nan 0.000 0.529 497 N N -0.350 118.425 118.700 0.125 0.000 2.171 497 N HA 0.126 4.867 4.740 0.001 0.000 0.212 497 N C 0.281 175.843 175.510 0.087 0.000 1.184 497 N CA -0.093 53.032 53.050 0.126 0.000 0.888 497 N CB 1.688 40.303 38.487 0.212 0.000 1.038 497 N HN 0.188 nan 8.380 nan 0.000 0.517 498 I N 0.856 121.471 120.570 0.076 0.000 2.577 498 I HA 0.174 4.344 4.170 0.001 0.000 0.300 498 I C 0.301 176.468 176.117 0.083 0.000 0.990 498 I CA -0.466 60.864 61.300 0.049 0.000 1.283 498 I CB 1.004 39.038 38.000 0.057 0.000 1.411 498 I HN -0.091 nan 8.210 nan 0.000 0.515 499 N N 2.962 121.712 118.700 0.083 0.000 2.549 499 N HA 0.142 4.883 4.740 0.001 0.000 0.290 499 N C -0.728 174.867 175.510 0.142 0.000 1.122 499 N CA -0.353 52.755 53.050 0.098 0.000 0.885 499 N CB 1.687 40.209 38.487 0.058 0.000 1.455 499 N HN 0.744 nan 8.380 nan 0.000 0.521 500 T N 1.524 116.182 114.554 0.174 0.000 2.802 500 T HA 0.280 4.631 4.350 0.001 0.000 0.305 500 T C -1.590 173.175 174.700 0.108 0.000 1.053 500 T CA -0.755 61.457 62.100 0.187 0.000 1.058 500 T CB 0.969 69.891 68.868 0.089 0.000 0.988 500 T HN 0.257 nan 8.240 nan 0.000 0.539 501 P HA -0.141 nan 4.420 nan 0.000 0.215 501 P C 1.408 178.734 177.300 0.043 0.000 1.157 501 P CA 1.110 64.247 63.100 0.062 0.000 0.874 501 P CB -0.082 31.653 31.700 0.059 0.000 0.790 502 E N -0.346 119.877 120.200 0.038 0.000 2.527 502 E HA -0.046 4.304 4.350 0.001 0.000 0.204 502 E C 1.255 177.870 176.600 0.026 0.000 1.132 502 E CA 1.011 57.426 56.400 0.025 0.000 0.905 502 E CB -1.514 28.196 29.700 0.017 0.000 0.875 502 E HN 0.310 nan 8.360 nan 0.000 0.548 503 G N 1.697 110.518 108.800 0.034 0.000 2.168 503 G HA2 -0.333 3.627 3.960 0.001 0.000 0.257 503 G HA3 -0.333 3.627 3.960 0.001 0.000 0.257 503 G C 0.184 175.103 174.900 0.032 0.000 0.997 503 G CA 0.547 45.666 45.100 0.032 0.000 0.708 503 G HN 0.560 nan 8.290 nan 0.000 0.520 504 I N -0.245 120.345 120.570 0.033 0.000 2.336 504 I HA 0.687 4.857 4.170 0.001 0.000 0.292 504 I C 0.371 176.514 176.117 0.043 0.000 0.991 504 I CA -1.688 59.630 61.300 0.029 0.000 1.227 504 I CB 0.878 38.887 38.000 0.015 0.000 1.366 504 I HN 0.099 nan 8.210 nan 0.000 0.466 505 I N 9.767 130.364 120.570 0.044 0.000 2.517 505 I HA 0.226 4.397 4.170 0.001 0.000 0.285 505 I C -1.664 174.489 176.117 0.061 0.000 1.106 505 I CA -1.460 59.876 61.300 0.060 0.000 1.402 505 I CB 0.266 38.296 38.000 0.051 0.000 1.399 505 I HN 0.578 nan 8.210 nan 0.000 0.535 506 P HA 0.138 nan 4.420 nan 0.000 0.272 506 P C -0.791 176.563 177.300 0.089 0.000 1.240 506 P CA -0.283 62.864 63.100 0.079 0.000 0.791 506 P CB 1.095 32.872 31.700 0.128 0.000 0.978 507 S N 0.167 115.920 115.700 0.088 0.000 2.704 507 S HA 0.590 5.060 4.470 0.001 0.000 0.296 507 S C 0.362 175.042 174.600 0.134 0.000 1.138 507 S CA -1.031 57.228 58.200 0.098 0.000 0.875 507 S CB 0.864 64.107 63.200 0.071 0.000 1.151 507 S HN 0.343 nan 8.310 nan 0.000 0.500 508 M N 1.390 121.075 119.600 0.143 0.000 2.245 508 M HA 0.182 4.662 4.480 0.001 0.000 0.312 508 M C -0.093 176.351 176.300 0.239 0.000 1.070 508 M CA 0.043 55.460 55.300 0.194 0.000 1.162 508 M CB 0.018 32.727 32.600 0.181 0.000 1.448 508 M HN 0.767 nan 8.290 nan 0.000 0.446 509 F N 2.272 122.297 119.950 0.125 0.000 2.543 509 F HA -0.019 4.508 4.527 0.001 0.000 0.375 509 F C 1.555 177.415 175.800 0.099 0.000 1.075 509 F CA -0.281 57.804 58.000 0.142 0.000 1.225 509 F CB 0.460 39.577 39.000 0.195 0.000 1.099 509 F HN 0.741 nan 8.300 nan 0.000 0.561 510 E N 6.206 126.289 120.200 -0.194 0.000 2.164 510 E HA -0.271 4.079 4.350 0.001 0.000 0.233 510 E C -0.865 175.503 176.600 -0.387 0.000 1.073 510 E CA 2.696 58.921 56.400 -0.291 0.000 0.941 510 E CB -1.450 28.100 29.700 -0.250 0.000 0.820 510 E HN 0.577 nan 8.360 nan 0.000 0.486 511 P HA -0.116 nan 4.420 nan 0.000 0.224 511 P C 0.471 177.603 177.300 -0.280 0.000 1.142 511 P CA 1.501 64.350 63.100 -0.419 0.000 0.778 511 P CB -0.101 31.319 31.700 -0.467 0.000 0.764 512 E N -1.600 118.458 120.200 -0.237 0.000 2.413 512 E HA 0.100 4.450 4.350 0.001 0.000 0.203 512 E C 1.862 178.354 176.600 -0.179 0.000 0.957 512 E CA -0.141 56.156 56.400 -0.172 0.000 0.950 512 E CB -0.035 29.728 29.700 0.105 0.000 0.957 512 E HN 0.127 nan 8.360 nan 0.000 0.497 513 R N 1.617 122.057 120.500 -0.099 0.000 2.174 513 R HA -0.195 4.146 4.340 0.001 0.000 0.253 513 R C 1.647 177.879 176.300 -0.112 0.000 1.165 513 R CA 1.649 57.713 56.100 -0.061 0.000 0.984 513 R CB -0.408 29.865 30.300 -0.045 0.000 0.873 513 R HN 0.345 nan 8.270 nan 0.000 0.456 514 E N 0.952 121.051 120.200 -0.169 0.000 2.438 514 E HA -0.083 4.267 4.350 0.001 0.000 0.192 514 E C 0.469 176.920 176.600 -0.249 0.000 1.110 514 E CA 0.498 56.792 56.400 -0.175 0.000 0.893 514 E CB 0.157 29.760 29.700 -0.160 0.000 0.990 514 E HN 0.363 nan 8.360 nan 0.000 0.490 515 K N 0.274 120.465 120.400 -0.348 0.000 2.464 515 K HA 0.139 4.459 4.320 0.001 0.000 0.206 515 K C 0.265 176.709 176.600 -0.259 0.000 1.186 515 K CA -0.013 55.968 56.287 -0.510 0.000 0.990 515 K CB 1.698 33.428 32.500 -1.284 0.000 1.003 515 K HN -0.006 nan 8.250 nan 0.000 0.562 516 V N 3.346 123.201 119.914 -0.099 0.000 2.239 516 V HA 0.160 4.280 4.120 0.001 0.000 0.267 516 V C -1.386 174.731 176.094 0.039 0.000 1.056 516 V CA -0.679 61.654 62.300 0.055 0.000 0.830 516 V CB 0.596 32.514 31.823 0.159 0.000 1.090 516 V HN 0.091 nan 8.190 nan 0.000 0.459 517 D N 5.867 126.283 120.400 0.027 0.000 2.336 517 D HA 0.678 5.319 4.640 0.001 0.000 0.249 517 D C -0.121 176.207 176.300 0.047 0.000 1.213 517 D CA 0.876 54.888 54.000 0.020 0.000 0.870 517 D CB 1.322 42.124 40.800 0.003 0.000 1.076 517 D HN 0.911 nan 8.370 nan 0.000 0.483 518 A N 3.504 126.346 122.820 0.036 0.000 2.522 518 A HA 0.349 4.670 4.320 0.001 0.000 0.294 518 A C -1.160 176.413 177.584 -0.018 0.000 1.001 518 A CA -0.786 51.265 52.037 0.023 0.000 0.642 518 A CB -0.027 19.034 19.000 0.101 0.000 1.326 518 A HN 0.416 nan 8.150 nan 0.000 0.435 519 I N 1.886 122.407 120.570 -0.081 0.000 2.496 519 I HA 0.202 4.373 4.170 0.001 0.000 0.285 519 I C 0.078 176.135 176.117 -0.100 0.000 1.080 519 I CA 0.268 61.516 61.300 -0.088 0.000 1.404 519 I CB 0.762 38.698 38.000 -0.107 0.000 1.403 519 I HN 0.650 nan 8.210 nan 0.000 0.539 520 D N 4.035 124.408 120.400 -0.045 0.000 2.362 520 D HA 0.316 4.956 4.640 0.001 0.000 0.238 520 D C 1.281 177.555 176.300 -0.044 0.000 1.212 520 D CA 1.195 55.183 54.000 -0.019 0.000 0.902 520 D CB 0.447 41.251 40.800 0.006 0.000 1.180 520 D HN 0.788 nan 8.370 nan 0.000 0.445 521 G N 0.476 109.267 108.800 -0.013 0.000 2.382 521 G HA2 -0.510 3.450 3.960 0.001 0.000 0.259 521 G HA3 -0.510 3.450 3.960 0.001 0.000 0.259 521 G C 1.167 176.029 174.900 -0.065 0.000 1.009 521 G CA 1.005 46.095 45.100 -0.016 0.000 0.625 521 G HN 0.718 nan 8.290 nan 0.000 0.541 522 E N -0.254 119.846 120.200 -0.165 0.000 2.233 522 E HA -0.181 4.170 4.350 0.001 0.000 0.199 522 E C 1.657 178.028 176.600 -0.381 0.000 1.004 522 E CA 1.483 57.692 56.400 -0.318 0.000 0.819 522 E CB -0.226 29.172 29.700 -0.503 0.000 0.738 522 E HN 0.791 nan 8.360 nan 0.000 0.478 523 Y N -0.107 120.155 120.300 -0.062 0.000 2.485 523 Y HA 0.221 4.771 4.550 0.001 0.000 0.260 523 Y C 0.787 176.695 175.900 0.014 0.000 1.173 523 Y CA -0.589 57.445 58.100 -0.109 0.000 1.252 523 Y CB 0.371 38.599 38.460 -0.386 0.000 1.123 523 Y HN -0.160 nan 8.280 nan 0.000 0.524 524 R N 1.747 122.311 120.500 0.107 0.000 2.570 524 R HA 0.230 4.570 4.340 0.001 0.000 0.277 524 R C -0.866 175.474 176.300 0.066 0.000 1.039 524 R CA 0.188 56.340 56.100 0.086 0.000 1.065 524 R CB 0.273 30.601 30.300 0.046 0.000 0.964 524 R HN 0.251 nan 8.270 nan 0.000 0.428 525 L N 3.504 124.750 121.223 0.038 0.000 2.313 525 L HA 0.543 4.884 4.340 0.001 0.000 0.268 525 L C 0.671 177.535 176.870 -0.011 0.000 1.010 525 L CA -1.124 53.700 54.840 -0.027 0.000 0.814 525 L CB 1.595 43.589 42.059 -0.108 0.000 1.304 525 L HN 0.575 nan 8.230 nan 0.000 0.441 526 R N -0.123 120.360 120.500 -0.027 0.000 2.707 526 R HA 0.138 4.478 4.340 0.001 0.000 0.270 526 R C 1.261 177.559 176.300 -0.004 0.000 1.083 526 R CA 0.462 56.555 56.100 -0.012 0.000 1.182 526 R CB 0.530 30.820 30.300 -0.018 0.000 1.084 526 R HN 0.886 nan 8.270 nan 0.000 0.528 527 G N 1.303 110.106 108.800 0.004 0.000 2.679 527 G HA2 -0.342 3.618 3.960 0.001 0.000 0.222 527 G HA3 -0.342 3.618 3.960 0.001 0.000 0.222 527 G C 1.001 175.906 174.900 0.010 0.000 1.164 527 G CA 0.973 46.078 45.100 0.009 0.000 0.769 527 G HN 0.572 nan 8.290 nan 0.000 0.610 528 E N 0.657 120.859 120.200 0.004 0.000 2.046 528 E HA 0.007 4.357 4.350 0.001 0.000 0.190 528 E C 3.047 179.651 176.600 0.007 0.000 0.982 528 E CA 0.968 57.373 56.400 0.008 0.000 0.800 528 E CB -0.783 28.921 29.700 0.007 0.000 0.756 528 E HN 0.369 nan 8.360 nan 0.000 0.449 529 A N 1.835 124.645 122.820 -0.017 0.000 1.892 529 A HA -0.260 4.060 4.320 0.001 0.000 0.218 529 A C 2.250 179.833 177.584 -0.001 0.000 1.188 529 A CA 2.084 54.092 52.037 -0.049 0.000 0.631 529 A CB -0.665 18.266 19.000 -0.115 0.000 0.822 529 A HN 0.170 nan 8.150 nan 0.000 0.447 530 R N -0.398 120.120 120.500 0.030 0.000 2.117 530 R HA -0.187 4.153 4.340 0.001 0.000 0.243 530 R C 2.002 178.385 176.300 0.139 0.000 1.143 530 R CA 1.789 57.966 56.100 0.130 0.000 0.968 530 R CB -0.153 30.207 30.300 0.101 0.000 0.863 530 R HN 0.408 nan 8.270 nan 0.000 0.444 531 K N -0.452 119.987 120.400 0.063 0.000 2.026 531 K HA -0.086 4.234 4.320 0.001 0.000 0.208 531 K C 2.071 178.691 176.600 0.034 0.000 1.048 531 K CA 1.965 58.268 56.287 0.028 0.000 0.929 531 K CB -0.578 31.928 32.500 0.010 0.000 0.713 531 K HN 0.248 nan 8.250 nan 0.000 0.439 532 T N 1.911 116.508 114.554 0.071 0.000 2.746 532 T HA -0.147 4.203 4.350 0.001 0.000 0.267 532 T C 1.580 176.376 174.700 0.159 0.000 1.039 532 T CA 1.148 63.321 62.100 0.120 0.000 1.142 532 T CB -0.411 68.522 68.868 0.109 0.000 0.866 532 T HN 0.126 nan 8.240 nan 0.000 0.444 533 F N 2.372 122.289 119.950 -0.055 0.000 2.091 533 F HA -0.168 4.360 4.527 0.001 0.000 0.299 533 F C 2.216 177.988 175.800 -0.047 0.000 1.103 533 F CA 0.779 58.734 58.000 -0.076 0.000 1.228 533 F CB -0.908 38.044 39.000 -0.080 0.000 0.984 533 F HN -0.033 nan 8.300 nan 0.000 0.477 534 V N 0.199 120.046 119.914 -0.111 0.000 2.427 534 V HA -0.246 3.874 4.120 0.001 0.000 0.248 534 V C 2.176 178.164 176.094 -0.177 0.000 1.051 534 V CA 2.022 64.173 62.300 -0.248 0.000 1.048 534 V CB -0.780 30.944 31.823 -0.164 0.000 0.666 534 V HN 0.211 nan 8.190 nan 0.000 0.456 535 D N 0.372 120.687 120.400 -0.141 0.000 2.117 535 D HA -0.104 4.536 4.640 0.001 0.000 0.197 535 D C 2.158 178.434 176.300 -0.041 0.000 0.987 535 D CA 1.133 54.972 54.000 -0.268 0.000 0.829 535 D CB -0.283 40.160 40.800 -0.594 0.000 0.961 535 D HN 0.319 nan 8.370 nan 0.000 0.460 536 L N -0.195 121.141 121.223 0.188 0.000 2.127 536 L HA -0.179 4.161 4.340 0.001 0.000 0.211 536 L C 2.394 179.315 176.870 0.085 0.000 1.089 536 L CA 0.924 55.950 54.840 0.310 0.000 0.757 536 L CB -0.233 41.945 42.059 0.198 0.000 0.899 536 L HN 0.091 nan 8.230 nan 0.000 0.434 537 M N -2.064 117.500 119.600 -0.060 0.000 2.398 537 M HA -0.036 4.444 4.480 0.001 0.000 0.261 537 M C 2.391 178.648 176.300 -0.070 0.000 1.125 537 M CA 0.847 56.077 55.300 -0.117 0.000 1.183 537 M CB -0.275 32.168 32.600 -0.262 0.000 1.322 537 M HN -0.014 nan 8.290 nan 0.000 0.467 538 R N 0.848 121.293 120.500 -0.091 0.000 2.070 538 R HA -0.038 4.303 4.340 0.001 0.000 0.233 538 R C 2.133 178.429 176.300 -0.007 0.000 1.137 538 R CA 1.722 57.784 56.100 -0.063 0.000 0.945 538 R CB -0.384 29.862 30.300 -0.090 0.000 0.845 538 R HN 0.405 nan 8.270 nan 0.000 0.430 539 R N -1.687 118.818 120.500 0.008 0.000 2.156 539 R HA 0.097 4.438 4.340 0.001 0.000 0.207 539 R C 2.142 178.606 176.300 0.273 0.000 1.040 539 R CA 0.866 57.026 56.100 0.100 0.000 1.013 539 R CB -0.107 30.198 30.300 0.007 0.000 0.931 539 R HN 0.238 nan 8.270 nan 0.000 0.465 540 G N 0.508 109.507 108.800 0.332 0.000 2.683 540 G HA2 -0.114 3.847 3.960 0.001 0.000 0.213 540 G HA3 -0.114 3.847 3.960 0.001 0.000 0.213 540 G C -0.070 174.898 174.900 0.113 0.000 1.142 540 G CA 0.135 45.447 45.100 0.354 0.000 0.793 540 G HN 0.198 nan 8.290 nan 0.000 0.534 541 D N -0.776 119.665 120.400 0.068 0.000 3.012 541 D HA -0.144 4.497 4.640 0.001 0.000 0.222 541 D C 0.463 176.746 176.300 -0.028 0.000 1.167 541 D CA 0.596 54.611 54.000 0.025 0.000 0.854 541 D CB -1.560 39.282 40.800 0.069 0.000 1.107 541 D HN 0.321 nan 8.370 nan 0.000 0.421 542 L N 0.058 121.236 121.223 -0.075 0.000 2.375 542 L HA 0.366 4.707 4.340 0.001 0.000 0.271 542 L C -1.706 175.118 176.870 -0.076 0.000 1.107 542 L CA -1.637 53.140 54.840 -0.105 0.000 0.806 542 L CB 0.289 42.256 42.059 -0.153 0.000 1.146 542 L HN -0.335 nan 8.230 nan 0.000 0.447 543 P HA 0.008 nan 4.420 nan 0.000 0.269 543 P C 0.916 178.222 177.300 0.010 0.000 1.215 543 P CA -0.362 62.724 63.100 -0.023 0.000 0.780 543 P CB 0.701 32.407 31.700 0.010 0.000 0.898 544 V N 0.891 120.812 119.914 0.012 0.000 2.252 544 V HA -0.260 3.860 4.120 0.001 0.000 0.249 544 V C 1.860 178.062 176.094 0.180 0.000 1.056 544 V CA 2.004 64.346 62.300 0.070 0.000 1.022 544 V CB -1.473 30.368 31.823 0.030 0.000 0.641 544 V HN 0.718 nan 8.190 nan 0.000 0.445 545 W N 0.469 121.752 121.300 -0.028 0.000 2.311 545 W HA -0.279 4.382 4.660 0.000 0.000 0.326 545 W C 2.304 178.783 176.519 -0.067 0.000 1.239 545 W CA 2.245 59.556 57.345 -0.057 0.000 1.258 545 W CB -0.776 28.635 29.460 -0.081 0.000 1.165 545 W HN 0.196 nan 8.180 nan 0.000 0.466 546 L N 1.823 123.061 121.223 0.024 0.000 1.978 546 L HA -0.208 4.132 4.340 0.001 0.000 0.218 546 L C 2.526 179.114 176.870 -0.470 0.000 1.075 546 L CA 3.269 57.938 54.840 -0.286 0.000 0.767 546 L CB -1.726 40.337 42.059 0.007 0.000 0.890 546 L HN 0.164 nan 8.230 nan 0.000 0.434 547 A N -1.734 120.968 122.820 -0.196 0.000 1.917 547 A HA -0.332 3.989 4.320 0.001 0.000 0.219 547 A C 2.325 179.820 177.584 -0.149 0.000 1.182 547 A CA 2.135 54.108 52.037 -0.106 0.000 0.633 547 A CB -1.290 17.755 19.000 0.076 0.000 0.819 547 A HN 0.681 nan 8.150 nan 0.000 0.448 548 Y N 0.518 120.662 120.300 -0.260 0.000 2.145 548 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 548 Y C 2.546 177.966 175.900 -0.800 0.000 1.145 548 Y CA 2.031 59.746 58.100 -0.642 0.000 1.148 548 Y CB -0.144 37.925 38.460 -0.652 0.000 0.981 548 Y HN 0.201 nan 8.280 nan 0.000 0.507 549 R N -0.372 119.501 120.500 -1.044 0.000 2.105 549 R HA -0.141 4.199 4.340 0.001 0.000 0.239 549 R C 2.212 177.517 176.300 -1.657 0.000 1.135 549 R CA 1.498 56.752 56.100 -1.410 0.000 0.967 549 R CB -1.213 27.879 30.300 -2.012 0.000 0.861 549 R HN 0.348 nan 8.270 nan 0.000 0.442 550 V N 1.219 120.203 119.914 -1.549 0.000 2.270 550 V HA -0.196 3.924 4.120 0.001 0.000 0.245 550 V C 2.617 178.274 176.094 -0.728 0.000 1.043 550 V CA 1.898 63.421 62.300 -1.294 0.000 1.014 550 V CB -0.916 30.242 31.823 -1.107 0.000 0.645 550 V HN 0.325 nan 8.190 nan 0.000 0.447 551 A N 0.211 122.673 122.820 -0.598 0.000 1.877 551 A HA -0.119 4.201 4.320 0.001 0.000 0.216 551 A C 2.296 179.588 177.584 -0.487 0.000 1.186 551 A CA 2.007 53.795 52.037 -0.414 0.000 0.620 551 A CB -0.896 17.908 19.000 -0.326 0.000 0.822 551 A HN 0.624 nan 8.150 nan 0.000 0.443 552 A N -0.964 121.396 122.820 -0.767 0.000 2.259 552 A HA -0.001 4.320 4.320 0.001 0.000 0.212 552 A C 1.702 179.059 177.584 -0.379 0.000 1.178 552 A CA 1.801 53.451 52.037 -0.645 0.000 0.734 552 A CB -0.349 18.091 19.000 -0.932 0.000 0.774 552 A HN 0.502 nan 8.150 nan 0.000 0.481 553 E N -1.469 118.518 120.200 -0.354 0.000 2.476 553 E HA 0.292 4.642 4.350 0.001 0.000 0.199 553 E C 1.232 177.789 176.600 -0.073 0.000 1.021 553 E CA 0.826 57.138 56.400 -0.146 0.000 0.907 553 E CB -0.081 29.585 29.700 -0.056 0.000 0.974 553 E HN 0.659 nan 8.360 nan 0.000 0.489 554 G N 0.444 109.175 108.800 -0.114 0.000 2.199 554 G HA2 -0.302 3.658 3.960 0.001 0.000 0.254 554 G HA3 -0.302 3.658 3.960 0.001 0.000 0.254 554 G C 0.366 175.257 174.900 -0.014 0.000 0.982 554 G CA 0.200 45.269 45.100 -0.051 0.000 0.632 554 G HN 0.277 nan 8.290 nan 0.000 0.529 555 I N 1.559 122.120 120.570 -0.015 0.000 2.815 555 I HA 0.063 4.233 4.170 0.001 0.000 0.291 555 I C 0.943 177.093 176.117 0.055 0.000 1.209 555 I CA -0.165 61.163 61.300 0.046 0.000 1.431 555 I CB 0.430 38.466 38.000 0.061 0.000 1.351 555 I HN 0.242 nan 8.210 nan 0.000 0.585 556 N N 4.314 123.073 118.700 0.098 0.000 2.518 556 N HA -0.032 4.708 4.740 0.001 0.000 0.283 556 N C 0.810 176.423 175.510 0.172 0.000 1.119 556 N CA -0.209 52.914 53.050 0.122 0.000 0.983 556 N CB 0.814 39.364 38.487 0.105 0.000 1.139 556 N HN 0.566 nan 8.380 nan 0.000 0.465 557 Y N 3.495 123.856 120.300 0.102 0.000 2.133 557 Y HA -0.314 4.236 4.550 0.001 0.000 0.279 557 Y C 1.963 177.953 175.900 0.151 0.000 1.209 557 Y CA 2.652 60.839 58.100 0.146 0.000 1.152 557 Y CB -0.284 38.245 38.460 0.114 0.000 0.961 557 Y HN 0.691 nan 8.280 nan 0.000 0.512 558 A N -0.967 121.867 122.820 0.023 0.000 2.132 558 A HA 0.001 4.322 4.320 0.001 0.000 0.213 558 A C 0.731 178.282 177.584 -0.056 0.000 1.154 558 A CA 0.614 52.602 52.037 -0.081 0.000 0.753 558 A CB -0.390 18.630 19.000 0.032 0.000 0.826 558 A HN 0.380 nan 8.150 nan 0.000 0.469 559 D N 0.778 121.203 120.400 0.043 0.000 2.398 559 D HA 0.087 4.727 4.640 0.001 0.000 0.250 559 D C 0.676 177.065 176.300 0.149 0.000 1.287 559 D CA -0.102 53.956 54.000 0.096 0.000 0.992 559 D CB 0.242 41.129 40.800 0.145 0.000 1.071 559 D HN 0.030 nan 8.370 nan 0.000 0.514 560 R N 3.014 123.514 120.500 -0.001 0.000 2.335 560 R HA 0.127 4.467 4.340 0.001 0.000 0.223 560 R C 1.583 177.801 176.300 -0.137 0.000 0.940 560 R CA -0.073 55.928 56.100 -0.164 0.000 1.086 560 R CB -0.121 30.000 30.300 -0.298 0.000 1.073 560 R HN 0.452 nan 8.270 nan 0.000 0.504 561 R N 0.534 121.083 120.500 0.082 0.000 2.105 561 R HA -0.123 4.217 4.340 0.001 0.000 0.239 561 R C 1.925 178.270 176.300 0.075 0.000 1.135 561 R CA 1.580 57.774 56.100 0.157 0.000 0.967 561 R CB -0.221 30.175 30.300 0.159 0.000 0.861 561 R HN 0.445 nan 8.270 nan 0.000 0.442 562 W N -0.259 121.080 121.300 0.065 0.000 2.538 562 W HA -0.123 4.537 4.660 0.000 0.000 0.254 562 W C 0.817 177.300 176.519 -0.060 0.000 1.249 562 W CA 0.077 57.443 57.345 0.035 0.000 1.253 562 W CB -1.020 28.573 29.460 0.221 0.000 1.130 562 W HN -0.017 nan 8.180 nan 0.000 0.618 563 C N 0.514 119.096 119.300 -1.196 0.000 2.472 563 C HA -0.014 4.447 4.460 0.001 0.000 0.278 563 C C 1.543 175.800 174.990 -1.222 0.000 1.447 563 C CA 0.598 58.712 59.018 -1.508 0.000 1.773 563 C CB -1.856 24.696 27.740 -1.980 0.000 1.793 563 C HN 0.314 nan 8.230 nan 0.000 0.544 564 F N -0.158 119.679 119.950 -0.189 0.000 2.838 564 F HA 0.201 4.728 4.527 0.000 0.000 0.329 564 F C 0.791 176.549 175.800 -0.070 0.000 1.116 564 F CA -0.265 57.664 58.000 -0.118 0.000 1.155 564 F CB -0.365 38.553 39.000 -0.137 0.000 1.106 564 F HN 0.131 nan 8.300 nan 0.000 0.538 565 D N -0.350 120.092 120.400 0.069 0.000 2.388 565 D HA 0.234 4.874 4.640 0.001 0.000 0.221 565 D C 1.160 177.453 176.300 -0.011 0.000 1.133 565 D CA -0.064 53.961 54.000 0.041 0.000 0.831 565 D CB -0.160 40.666 40.800 0.042 0.000 0.962 565 D HN 0.109 nan 8.370 nan 0.000 0.502 566 G N 0.437 109.229 108.800 -0.012 0.000 2.683 566 G HA2 0.387 4.347 3.960 0.001 0.000 0.260 566 G HA3 0.387 4.347 3.960 0.001 0.000 0.260 566 G C 0.628 175.516 174.900 -0.019 0.000 1.238 566 G CA -0.147 44.933 45.100 -0.034 0.000 0.934 566 G HN 0.258 nan 8.290 nan 0.000 0.534 567 V N -1.605 118.297 119.914 -0.020 0.000 3.697 567 V HA 0.283 4.403 4.120 0.001 0.000 0.285 567 V C 1.558 177.652 176.094 0.001 0.000 1.041 567 V CA 0.042 62.336 62.300 -0.009 0.000 1.045 567 V CB 0.381 32.201 31.823 -0.005 0.000 1.227 567 V HN 0.795 nan 8.190 nan 0.000 0.448 568 K N 0.368 120.768 120.400 -0.000 0.000 2.026 568 K HA -0.113 4.207 4.320 0.001 0.000 0.208 568 K C 1.705 178.304 176.600 -0.002 0.000 1.048 568 K CA 2.122 58.408 56.287 -0.002 0.000 0.929 568 K CB -0.449 32.049 32.500 -0.004 0.000 0.713 568 K HN 0.799 nan 8.250 nan 0.000 0.439 569 N N 1.045 119.746 118.700 0.003 0.000 2.550 569 N HA -0.076 4.665 4.740 0.001 0.000 0.186 569 N C 0.638 176.150 175.510 0.003 0.000 1.110 569 N CA 0.534 53.584 53.050 0.001 0.000 0.912 569 N CB -0.019 38.473 38.487 0.009 0.000 0.968 569 N HN 0.138 nan 8.380 nan 0.000 0.448 570 N N 0.375 119.085 118.700 0.016 0.000 2.398 570 N HA -0.036 4.705 4.740 0.001 0.000 0.188 570 N C -0.046 175.471 175.510 0.012 0.000 1.122 570 N CA 0.118 53.189 53.050 0.035 0.000 0.866 570 N CB -0.004 38.520 38.487 0.062 0.000 0.970 570 N HN 0.315 nan 8.380 nan 0.000 0.462 571 Q N 1.190 120.982 119.800 -0.013 0.000 2.271 571 Q HA 0.163 4.503 4.340 0.001 0.000 0.273 571 Q C -0.476 175.481 176.000 -0.072 0.000 1.051 571 Q CA 0.300 56.088 55.803 -0.024 0.000 0.901 571 Q CB 0.197 28.920 28.738 -0.025 0.000 1.174 571 Q HN 0.218 nan 8.270 nan 0.000 0.385 572 I N 5.662 126.195 120.570 -0.061 0.000 2.395 572 I HA 0.226 4.396 4.170 0.001 0.000 0.289 572 I C -0.245 175.817 176.117 -0.093 0.000 1.023 572 I CA -0.455 60.767 61.300 -0.130 0.000 1.350 572 I CB 0.526 38.502 38.000 -0.039 0.000 1.409 572 I HN 0.531 nan 8.210 nan 0.000 0.507 573 L N 5.822 126.968 121.223 -0.129 0.000 2.333 573 L HA 0.602 4.942 4.340 0.001 0.000 0.269 573 L C -0.421 176.425 176.870 -0.039 0.000 1.010 573 L CA -0.676 54.123 54.840 -0.069 0.000 0.818 573 L CB 1.971 43.990 42.059 -0.067 0.000 1.306 573 L HN 0.557 nan 8.230 nan 0.000 0.430 574 E N 1.594 121.787 120.200 -0.010 0.000 2.316 574 E HA 0.243 4.593 4.350 0.001 0.000 0.254 574 E C -0.999 175.605 176.600 0.007 0.000 0.902 574 E CA -0.351 56.057 56.400 0.013 0.000 0.801 574 E CB 0.935 30.653 29.700 0.029 0.000 1.270 574 E HN 0.647 nan 8.360 nan 0.000 0.414 575 E N 3.670 123.875 120.200 0.008 0.000 2.416 575 E HA -0.279 4.071 4.350 0.001 0.000 0.249 575 E C -0.480 176.119 176.600 -0.002 0.000 1.124 575 E CA 0.668 57.070 56.400 0.005 0.000 0.732 575 E CB -1.140 28.565 29.700 0.007 0.000 1.286 575 E HN 0.810 nan 8.360 nan 0.000 0.394 576 N N -2.925 115.770 118.700 -0.008 0.000 2.753 576 N HA -0.197 4.543 4.740 0.001 0.000 0.251 576 N C -0.506 174.995 175.510 -0.015 0.000 1.097 576 N CA 1.374 54.416 53.050 -0.013 0.000 0.786 576 N CB -1.166 37.315 38.487 -0.009 0.000 1.137 576 N HN 0.185 nan 8.380 nan 0.000 0.566 577 V N 1.032 120.938 119.914 -0.013 0.000 2.398 577 V HA 0.194 4.314 4.120 0.001 0.000 0.286 577 V C 0.749 176.830 176.094 -0.021 0.000 1.026 577 V CA -0.815 61.476 62.300 -0.015 0.000 0.868 577 V CB 1.921 33.739 31.823 -0.008 0.000 0.982 577 V HN 0.040 nan 8.190 nan 0.000 0.443 578 E N 2.387 122.571 120.200 -0.027 0.000 2.417 578 E HA 0.109 4.459 4.350 0.001 0.000 0.261 578 E C -0.223 176.359 176.600 -0.030 0.000 1.000 578 E CA -0.110 56.271 56.400 -0.032 0.000 0.919 578 E CB 1.582 31.260 29.700 -0.036 0.000 0.955 578 E HN 0.513 nan 8.360 nan 0.000 0.455 579 V N 4.529 124.430 119.914 -0.021 0.000 2.470 579 V HA 0.015 4.136 4.120 0.001 0.000 0.276 579 V C -0.182 175.894 176.094 -0.030 0.000 1.040 579 V CA 0.258 62.551 62.300 -0.012 0.000 1.008 579 V CB 0.499 32.332 31.823 0.018 0.000 0.990 579 V HN 0.604 nan 8.190 nan 0.000 0.477 580 E N 6.674 126.833 120.200 -0.068 0.000 2.235 580 E HA 0.584 4.934 4.350 0.001 0.000 0.265 580 E C -1.090 175.417 176.600 -0.156 0.000 0.940 580 E CA -0.889 55.426 56.400 -0.141 0.000 0.819 580 E CB 2.338 31.904 29.700 -0.224 0.000 1.206 580 E HN 0.474 nan 8.360 nan 0.000 0.409 581 I N 0.787 121.224 120.570 -0.223 0.000 2.828 581 I HA 0.292 4.462 4.170 0.001 0.000 0.302 581 I C -1.159 174.768 176.117 -0.316 0.000 1.101 581 I CA -0.746 60.456 61.300 -0.162 0.000 1.031 581 I CB 1.577 39.587 38.000 0.016 0.000 1.231 581 I HN 0.594 nan 8.210 nan 0.000 0.427 582 W N 3.785 125.050 121.300 -0.058 0.000 2.294 582 W HA 0.413 5.073 4.660 0.001 0.000 0.314 582 W C 0.735 177.205 176.519 -0.081 0.000 1.044 582 W CA -0.519 56.779 57.345 -0.079 0.000 1.284 582 W CB 1.670 31.097 29.460 -0.055 0.000 1.231 582 W HN 0.494 nan 8.180 nan 0.000 0.419 583 T N -0.492 114.128 114.554 0.110 0.000 2.860 583 T HA 0.108 4.458 4.350 0.001 0.000 0.299 583 T C 1.164 175.902 174.700 0.063 0.000 1.045 583 T CA -0.586 61.535 62.100 0.035 0.000 1.071 583 T CB 1.189 70.025 68.868 -0.054 0.000 0.985 583 T HN 0.639 nan 8.240 nan 0.000 0.537 584 K N 0.354 120.765 120.400 0.019 0.000 2.519 584 K HA -0.070 4.251 4.320 0.001 0.000 0.196 584 K C 1.137 177.738 176.600 0.003 0.000 1.041 584 K CA 1.185 57.477 56.287 0.009 0.000 0.954 584 K CB -0.064 32.431 32.500 -0.008 0.000 0.774 584 K HN 0.607 nan 8.250 nan 0.000 0.480 585 E N 0.085 120.289 120.200 0.007 0.000 2.400 585 E HA 0.106 4.456 4.350 0.001 0.000 0.195 585 E C 0.907 177.519 176.600 0.020 0.000 1.012 585 E CA 0.723 57.124 56.400 0.002 0.000 0.875 585 E CB 0.910 30.604 29.700 -0.011 0.000 0.859 585 E HN 0.551 nan 8.360 nan 0.000 0.498 586 G N 0.757 109.598 108.800 0.067 0.000 2.168 586 G HA2 -0.221 3.739 3.960 0.001 0.000 0.197 586 G HA3 -0.221 3.739 3.960 0.001 0.000 0.197 586 G C -0.241 174.822 174.900 0.271 0.000 0.997 586 G CA -0.314 44.862 45.100 0.127 0.000 0.658 586 G HN 0.226 nan 8.290 nan 0.000 0.513 587 E N 0.064 120.355 120.200 0.153 0.000 2.277 587 E HA 0.502 4.852 4.350 0.001 0.000 0.274 587 E C 0.249 176.771 176.600 -0.130 0.000 1.022 587 E CA -0.770 55.643 56.400 0.023 0.000 0.853 587 E CB 1.342 30.963 29.700 -0.132 0.000 1.086 587 E HN 0.235 nan 8.360 nan 0.000 0.397 588 R N 2.924 123.179 120.500 -0.408 0.000 2.215 588 R HA 0.160 4.500 4.340 0.001 0.000 0.336 588 R C -0.795 175.162 176.300 -0.570 0.000 0.996 588 R CA -0.424 55.153 56.100 -0.872 0.000 0.847 588 R CB 0.321 29.896 30.300 -1.208 0.000 1.127 588 R HN 0.306 nan 8.270 nan 0.000 0.465 589 K N 3.690 123.751 120.400 -0.564 0.000 2.259 589 K HA 0.315 4.635 4.320 0.001 0.000 0.249 589 K C -0.640 175.800 176.600 -0.266 0.000 0.942 589 K CA -0.889 55.090 56.287 -0.514 0.000 0.816 589 K CB 2.382 34.221 32.500 -1.101 0.000 1.155 589 K HN 0.445 nan 8.250 nan 0.000 0.428 590 K N 1.556 121.873 120.400 -0.137 0.000 2.276 590 K HA 0.163 4.483 4.320 0.001 0.000 0.283 590 K C -0.073 176.604 176.600 0.127 0.000 1.044 590 K CA -0.703 55.564 56.287 -0.034 0.000 0.944 590 K CB 0.565 33.044 32.500 -0.036 0.000 1.012 590 K HN 0.221 nan 8.250 nan 0.000 0.472 591 L N 5.195 126.481 121.223 0.104 0.000 2.433 591 L HA 0.043 4.383 4.340 0.001 0.000 0.284 591 L C -0.475 176.434 176.870 0.064 0.000 1.120 591 L CA 0.573 55.481 54.840 0.113 0.000 0.879 591 L CB -0.482 41.609 42.059 0.053 0.000 1.232 591 L HN 0.507 nan 8.230 nan 0.000 0.454 592 K N 5.708 126.138 120.400 0.051 0.000 2.756 592 K HA 0.509 4.829 4.320 0.001 0.000 0.218 592 K C -2.971 173.637 176.600 0.013 0.000 1.057 592 K CA -1.468 54.843 56.287 0.040 0.000 1.056 592 K CB 1.153 33.677 32.500 0.040 0.000 1.235 592 K HN 0.204 nan 8.250 nan 0.000 0.547 593 P HA -0.021 nan 4.420 nan 0.000 0.268 593 P C -0.035 177.378 177.300 0.188 0.000 1.205 593 P CA -0.231 62.956 63.100 0.145 0.000 0.771 593 P CB 1.503 33.435 31.700 0.387 0.000 0.858 594 R N 2.839 123.448 120.500 0.182 0.000 2.105 594 R HA -0.064 4.276 4.340 0.001 0.000 0.239 594 R C 0.150 176.257 176.300 -0.321 0.000 1.135 594 R CA 1.272 57.245 56.100 -0.213 0.000 0.967 594 R CB 0.135 30.055 30.300 -0.634 0.000 0.861 594 R HN 0.569 nan 8.270 nan 0.000 0.442 595 W N 0.464 121.966 121.300 0.336 0.000 2.587 595 W HA 0.337 4.998 4.660 0.001 0.000 0.324 595 W C -1.096 175.664 176.519 0.402 0.000 1.040 595 W CA -1.161 56.357 57.345 0.288 0.000 1.222 595 W CB 1.139 30.604 29.460 0.009 0.000 1.381 595 W HN -0.094 nan 8.180 nan 0.000 0.483 596 L N 3.911 125.495 121.223 0.602 0.000 2.305 596 L HA 0.384 4.725 4.340 0.001 0.000 0.284 596 L C -0.551 176.549 176.870 0.384 0.000 1.013 596 L CA 0.101 55.208 54.840 0.444 0.000 0.819 596 L CB 1.033 43.279 42.059 0.311 0.000 1.227 596 L HN 0.235 nan 8.230 nan 0.000 0.417 597 D N 3.651 124.214 120.400 0.272 0.000 2.471 597 D HA 0.378 5.019 4.640 0.001 0.000 0.245 597 D C 0.723 176.905 176.300 -0.197 0.000 1.116 597 D CA 0.064 54.097 54.000 0.056 0.000 0.853 597 D CB 2.271 43.161 40.800 0.150 0.000 1.123 597 D HN 0.679 nan 8.370 nan 0.000 0.540 598 A N 4.622 127.240 122.820 -0.337 0.000 1.986 598 A HA -0.216 4.104 4.320 0.001 0.000 0.220 598 A C 1.889 178.999 177.584 -0.791 0.000 1.171 598 A CA 1.229 52.758 52.037 -0.846 0.000 0.640 598 A CB -0.264 18.467 19.000 -0.448 0.000 0.811 598 A HN 0.674 nan 8.150 nan 0.000 0.451 599 R N -1.501 118.755 120.500 -0.407 0.000 2.341 599 R HA -0.016 4.325 4.340 0.001 0.000 0.213 599 R C 0.984 177.124 176.300 -0.266 0.000 1.082 599 R CA 0.779 56.712 56.100 -0.278 0.000 1.017 599 R CB -0.252 29.949 30.300 -0.164 0.000 0.860 599 R HN 0.486 nan 8.270 nan 0.000 0.473 600 I N -0.430 119.921 120.570 -0.365 0.000 3.883 600 I HA -0.071 4.099 4.170 0.001 0.000 0.326 600 I C 0.384 176.464 176.117 -0.062 0.000 1.283 600 I CA 0.250 61.370 61.300 -0.300 0.000 1.161 600 I CB 0.459 38.063 38.000 -0.660 0.000 1.012 600 I HN 0.159 nan 8.210 nan 0.000 0.421 601 Y N -4.623 115.664 120.300 -0.021 0.000 2.795 601 Y HA 0.399 4.950 4.550 0.001 0.000 0.274 601 Y C 1.593 177.510 175.900 0.028 0.000 1.035 601 Y CA -0.272 57.851 58.100 0.038 0.000 1.252 601 Y CB -1.031 37.462 38.460 0.056 0.000 1.399 601 Y HN -0.145 nan 8.280 nan 0.000 0.579 602 S N 0.448 116.081 115.700 -0.110 0.000 2.515 602 S HA -0.041 4.429 4.470 0.001 0.000 0.231 602 S C 0.068 174.695 174.600 0.045 0.000 0.987 602 S CA 1.269 59.471 58.200 0.004 0.000 0.936 602 S CB -0.267 62.856 63.200 -0.129 0.000 0.766 602 S HN 0.663 nan 8.310 nan 0.000 0.528 603 D N -0.544 119.881 120.400 0.041 0.000 2.787 603 D HA 0.364 5.004 4.640 0.001 0.000 0.246 603 D C -2.345 173.997 176.300 0.070 0.000 1.150 603 D CA -2.271 51.757 54.000 0.046 0.000 0.864 603 D CB 1.745 42.559 40.800 0.025 0.000 1.481 603 D HN -0.301 nan 8.370 nan 0.000 0.509 604 P HA -0.171 nan 4.420 nan 0.000 0.218 604 P C 1.548 178.894 177.300 0.078 0.000 1.152 604 P CA 0.935 64.078 63.100 0.072 0.000 0.857 604 P CB 0.243 31.974 31.700 0.052 0.000 0.787 605 L N -1.495 119.768 121.223 0.066 0.000 2.056 605 L HA -0.165 4.176 4.340 0.001 0.000 0.207 605 L C 2.325 179.247 176.870 0.087 0.000 1.078 605 L CA 1.611 56.493 54.840 0.070 0.000 0.749 605 L CB -0.874 41.220 42.059 0.058 0.000 0.901 605 L HN -0.031 nan 8.230 nan 0.000 0.433 606 A N -0.314 122.553 122.820 0.079 0.000 1.877 606 A HA -0.256 4.064 4.320 0.001 0.000 0.216 606 A C 2.121 179.799 177.584 0.156 0.000 1.186 606 A CA 1.720 53.809 52.037 0.087 0.000 0.620 606 A CB -0.744 18.275 19.000 0.032 0.000 0.822 606 A HN 0.368 nan 8.150 nan 0.000 0.443 607 L N 0.042 121.366 121.223 0.168 0.000 2.046 607 L HA -0.135 4.205 4.340 0.001 0.000 0.208 607 L C 2.338 179.335 176.870 0.212 0.000 1.077 607 L CA 2.601 57.583 54.840 0.236 0.000 0.747 607 L CB -0.517 41.666 42.059 0.205 0.000 0.896 607 L HN 0.478 nan 8.230 nan 0.000 0.432 608 K N -0.515 119.976 120.400 0.151 0.000 2.063 608 K HA -0.236 4.084 4.320 0.001 0.000 0.208 608 K C 1.905 178.589 176.600 0.140 0.000 1.048 608 K CA 2.051 58.413 56.287 0.125 0.000 0.928 608 K CB -0.088 32.470 32.500 0.096 0.000 0.713 608 K HN 0.521 nan 8.250 nan 0.000 0.442 609 E N -0.502 119.797 120.200 0.164 0.000 2.076 609 E HA -0.144 4.206 4.350 0.001 0.000 0.190 609 E C 1.808 178.564 176.600 0.260 0.000 0.979 609 E CA 0.820 57.330 56.400 0.183 0.000 0.807 609 E CB -0.161 29.636 29.700 0.162 0.000 0.761 609 E HN 0.250 nan 8.360 nan 0.000 0.454 610 F N 2.319 122.341 119.950 0.121 0.000 2.171 610 F HA -0.145 4.382 4.527 0.000 0.000 0.300 610 F C 1.840 177.749 175.800 0.181 0.000 1.090 610 F CA 1.424 59.513 58.000 0.147 0.000 1.293 610 F CB -0.005 39.060 39.000 0.109 0.000 1.013 610 F HN -0.208 nan 8.300 nan 0.000 0.486 611 K N 0.195 120.624 120.400 0.049 0.000 2.032 611 K HA -0.215 4.105 4.320 0.001 0.000 0.209 611 K C 2.119 178.698 176.600 -0.035 0.000 1.048 611 K CA 1.922 58.176 56.287 -0.054 0.000 0.927 611 K CB -0.330 32.196 32.500 0.043 0.000 0.712 611 K HN 0.319 nan 8.250 nan 0.000 0.441 612 E N -0.305 119.926 120.200 0.052 0.000 2.085 612 E HA -0.217 4.133 4.350 0.001 0.000 0.194 612 E C 1.792 178.412 176.600 0.033 0.000 0.994 612 E CA 1.207 57.642 56.400 0.058 0.000 0.801 612 E CB -0.108 29.652 29.700 0.100 0.000 0.743 612 E HN 0.257 nan 8.360 nan 0.000 0.453 613 F N 0.950 120.857 119.950 -0.072 0.000 2.113 613 F HA -0.138 4.389 4.527 0.000 0.000 0.297 613 F C 2.102 177.760 175.800 -0.236 0.000 1.103 613 F CA 1.441 59.384 58.000 -0.095 0.000 1.248 613 F CB -0.262 38.739 39.000 0.001 0.000 0.999 613 F HN -0.045 nan 8.300 nan 0.000 0.475 614 A N 0.313 122.924 122.820 -0.347 0.000 2.019 614 A HA -0.016 4.304 4.320 0.001 0.000 0.219 614 A C 2.247 179.716 177.584 -0.192 0.000 1.164 614 A CA 1.425 53.167 52.037 -0.492 0.000 0.644 614 A CB -1.426 17.212 19.000 -0.603 0.000 0.805 614 A HN 0.503 nan 8.150 nan 0.000 0.449 615 A N -1.850 120.890 122.820 -0.133 0.000 2.167 615 A HA 0.381 4.701 4.320 0.001 0.000 0.214 615 A C 1.904 179.433 177.584 -0.091 0.000 1.151 615 A CA 1.307 53.319 52.037 -0.043 0.000 0.735 615 A CB -0.837 18.162 19.000 -0.001 0.000 0.802 615 A HN 1.862 nan 8.150 nan 0.000 0.467 616 G N -0.110 108.559 108.800 -0.218 0.000 2.143 616 G HA2 -0.297 3.663 3.960 0.001 0.000 0.249 616 G HA3 -0.297 3.663 3.960 0.001 0.000 0.249 616 G C 0.500 175.323 174.900 -0.129 0.000 0.981 616 G CA 0.340 45.302 45.100 -0.229 0.000 0.665 616 G HN 0.978 nan 8.290 nan 0.000 0.528 617 R N -0.192 120.261 120.500 -0.079 0.000 3.534 617 R HA 0.640 4.981 4.340 0.001 0.000 0.312 617 R C 0.300 176.619 176.300 0.031 0.000 1.419 617 R CA 0.203 56.296 56.100 -0.011 0.000 1.262 617 R CB 0.399 30.704 30.300 0.009 0.000 1.437 617 R HN 0.394 nan 8.270 nan 0.000 0.627 618 K N 0.000 120.420 120.400 0.034 0.000 2.780 618 K HA 0.000 4.320 4.320 0.001 0.000 0.191 618 K CA 0.000 56.376 56.287 0.149 0.000 0.838 618 K CB 0.000 32.624 32.500 0.206 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543