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 3edt_1_F DATA FIRST_RESID 210 DATA SEQUENCE GLVPRGSAVP LCKQALEDLE KTSGHDHPDV ATMLNILALV YRDQNKYKEA DATA SEQUENCE AHLLNDALAI REKTLGKDHP AVAATLNNLA VLYGKRGKYK EAEPLCKRAL DATA SEQUENCE EIREKVLGKF HPDVAKQLNN LALLCQNQGK AEEVEYYYRR ALEIYATRLG DATA SEQUENCE PDDPNVAKTK NNLASCYLKQ GKYQDAETLY KEILTRAHEK EFGSVNGDNK DATA SEQUENCE PIWMHAEERE ESKDKRRDXX XXXXXXXXXX ACKVDSPTVN TTLRSLGALY DATA SEQUENCE RRQGKLEAAH TLEDCASRNR 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 210 G HA2 0.000 nan 3.960 nan 0.000 0.244 210 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 210 G C 0.000 174.896 174.900 -0.007 0.000 0.946 210 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 211 L N 0.433 121.653 121.223 -0.004 0.000 2.201 211 L HA 0.662 5.002 4.340 0.000 0.000 0.212 211 L C 1.473 178.336 176.870 -0.012 0.000 1.105 211 L CA 2.336 57.173 54.840 -0.005 0.000 0.775 211 L CB -1.150 40.908 42.059 -0.001 0.000 0.913 211 L HN 1.410 nan 8.230 nan 0.000 0.440 212 V N -1.828 118.074 119.914 -0.020 0.000 2.435 212 V HA 0.752 4.872 4.120 0.000 0.000 0.290 212 V C -1.156 174.917 176.094 -0.034 0.000 1.030 212 V CA -1.337 60.946 62.300 -0.028 0.000 0.881 212 V CB 0.590 32.391 31.823 -0.038 0.000 0.983 212 V HN 0.310 nan 8.190 nan 0.000 0.445 213 P HA 0.469 nan 4.420 nan 0.000 0.266 213 P C 0.897 178.170 177.300 -0.044 0.000 1.195 213 P CA 0.854 63.935 63.100 -0.032 0.000 0.768 213 P CB 0.481 32.166 31.700 -0.026 0.000 0.838 214 R N 2.190 122.665 120.500 -0.042 0.000 2.249 214 R HA 0.130 4.470 4.340 0.000 0.000 0.230 214 R C 1.347 177.613 176.300 -0.057 0.000 1.121 214 R CA 1.639 57.708 56.100 -0.053 0.000 0.997 214 R CB -1.001 29.276 30.300 -0.039 0.000 0.867 214 R HN 0.918 nan 8.270 nan 0.000 0.465 215 G N -3.460 105.313 108.800 -0.046 0.000 2.343 215 G HA2 0.555 4.516 3.960 0.000 0.000 0.319 215 G HA3 0.555 4.516 3.960 0.000 0.000 0.319 215 G C 0.973 175.846 174.900 -0.045 0.000 1.126 215 G CA 0.505 45.580 45.100 -0.042 0.000 0.889 215 G HN 1.358 nan 8.290 nan 0.000 0.457 216 S N -0.208 115.462 115.700 -0.049 0.000 2.000 216 S HA -0.115 4.355 4.470 0.000 0.000 0.243 216 S C 2.005 176.571 174.600 -0.058 0.000 1.092 216 S CA 1.773 59.946 58.200 -0.045 0.000 1.426 216 S CB -1.642 61.539 63.200 -0.032 0.000 1.779 216 S HN 2.125 nan 8.310 nan 0.000 0.565 217 A N 0.734 123.508 122.820 -0.077 0.000 1.877 217 A HA 0.281 4.601 4.320 0.000 0.000 0.216 217 A C 2.368 179.880 177.584 -0.119 0.000 1.186 217 A CA 2.558 54.540 52.037 -0.091 0.000 0.620 217 A CB -0.786 18.152 19.000 -0.104 0.000 0.822 217 A HN 1.344 nan 8.150 nan 0.000 0.443 218 V N 0.547 120.358 119.914 -0.171 0.000 2.261 218 V HA -0.148 3.972 4.120 0.000 0.000 0.246 218 V C -0.151 175.891 176.094 -0.087 0.000 1.047 218 V CA 2.450 64.626 62.300 -0.207 0.000 1.015 218 V CB -1.573 30.058 31.823 -0.322 0.000 0.642 218 V HN 0.392 nan 8.190 nan 0.000 0.446 219 P HA -0.108 nan 4.420 nan 0.000 0.217 219 P C 1.867 179.156 177.300 -0.018 0.000 1.150 219 P CA 1.368 64.454 63.100 -0.023 0.000 0.832 219 P CB -0.041 31.646 31.700 -0.021 0.000 0.787 220 L N -1.754 119.452 121.223 -0.028 0.000 2.156 220 L HA -0.137 4.204 4.340 0.000 0.000 0.208 220 L C 2.510 179.371 176.870 -0.015 0.000 1.095 220 L CA 1.145 55.973 54.840 -0.020 0.000 0.770 220 L CB -0.987 41.057 42.059 -0.024 0.000 0.914 220 L HN 0.054 nan 8.230 nan 0.000 0.439 221 C N -0.018 119.269 119.300 -0.023 0.000 2.446 221 C HA -0.134 4.326 4.460 0.000 0.000 0.277 221 C C 2.814 177.810 174.990 0.010 0.000 1.275 221 C CA 0.703 59.715 59.018 -0.010 0.000 1.727 221 C CB -0.494 27.234 27.740 -0.021 0.000 2.010 221 C HN 0.411 nan 8.230 nan 0.000 0.486 222 K N 0.036 120.446 120.400 0.016 0.000 2.103 222 K HA -0.173 4.147 4.320 0.000 0.000 0.207 222 K C 2.364 178.979 176.600 0.026 0.000 1.048 222 K CA 1.197 57.505 56.287 0.035 0.000 0.930 222 K CB -0.126 32.399 32.500 0.043 0.000 0.716 222 K HN 0.510 nan 8.250 nan 0.000 0.444 223 Q N -0.068 119.740 119.800 0.013 0.000 2.020 223 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 223 Q C 2.265 178.270 176.000 0.008 0.000 0.982 223 Q CA 1.660 57.468 55.803 0.009 0.000 0.838 223 Q CB -0.348 28.392 28.738 0.003 0.000 0.899 223 Q HN 0.332 nan 8.270 nan 0.000 0.423 224 A N 0.938 123.761 122.820 0.005 0.000 1.948 224 A HA -0.202 4.118 4.320 0.000 0.000 0.220 224 A C 2.130 179.718 177.584 0.006 0.000 1.177 224 A CA 1.483 53.522 52.037 0.003 0.000 0.636 224 A CB -0.666 18.335 19.000 0.001 0.000 0.815 224 A HN 0.330 nan 8.150 nan 0.000 0.449 225 L N -0.154 121.078 121.223 0.016 0.000 1.988 225 L HA -0.124 4.216 4.340 0.000 0.000 0.207 225 L C 2.343 179.228 176.870 0.025 0.000 1.071 225 L CA 2.622 57.476 54.840 0.023 0.000 0.744 225 L CB -0.675 41.408 42.059 0.040 0.000 0.893 225 L HN 0.566 nan 8.230 nan 0.000 0.433 226 E N -0.657 119.561 120.200 0.030 0.000 2.130 226 E HA -0.277 4.074 4.350 0.000 0.000 0.196 226 E C 1.679 178.288 176.600 0.015 0.000 0.998 226 E CA 1.661 58.079 56.400 0.030 0.000 0.806 226 E CB -0.082 29.634 29.700 0.026 0.000 0.738 226 E HN 0.593 nan 8.360 nan 0.000 0.459 227 D N 0.449 120.852 120.400 0.006 0.000 2.097 227 D HA -0.159 4.482 4.640 0.000 0.000 0.195 227 D C 2.177 178.467 176.300 -0.017 0.000 0.989 227 D CA 0.804 54.800 54.000 -0.005 0.000 0.827 227 D CB -0.258 40.538 40.800 -0.007 0.000 0.966 227 D HN 0.270 nan 8.370 nan 0.000 0.456 228 L N 0.810 122.021 121.223 -0.019 0.000 2.093 228 L HA -0.142 4.198 4.340 0.000 0.000 0.208 228 L C 2.351 179.191 176.870 -0.049 0.000 1.085 228 L CA 1.036 55.850 54.840 -0.042 0.000 0.755 228 L CB -0.278 41.761 42.059 -0.032 0.000 0.904 228 L HN -0.004 nan 8.230 nan 0.000 0.435 229 E N 0.058 120.252 120.200 -0.011 0.000 2.153 229 E HA -0.249 4.101 4.350 0.000 0.000 0.194 229 E C 2.112 178.714 176.600 0.004 0.000 0.988 229 E CA 1.132 57.541 56.400 0.016 0.000 0.811 229 E CB 0.064 29.805 29.700 0.069 0.000 0.746 229 E HN 0.367 nan 8.360 nan 0.000 0.466 230 K N -0.280 120.117 120.400 -0.005 0.000 2.217 230 K HA -0.045 4.275 4.320 0.000 0.000 0.202 230 K C 2.034 178.617 176.600 -0.028 0.000 1.051 230 K CA 1.329 57.610 56.287 -0.010 0.000 0.952 230 K CB 0.184 32.680 32.500 -0.007 0.000 0.736 230 K HN 0.037 nan 8.250 nan 0.000 0.453 231 T N -0.695 113.827 114.554 -0.052 0.000 2.852 231 T HA -0.001 4.350 4.350 0.000 0.000 0.256 231 T C 1.635 176.269 174.700 -0.109 0.000 1.038 231 T CA 1.130 63.184 62.100 -0.077 0.000 1.141 231 T CB 0.101 68.912 68.868 -0.096 0.000 0.869 231 T HN 0.015 nan 8.240 nan 0.000 0.439 232 S N -0.337 115.267 115.700 -0.160 0.000 2.578 232 S HA 0.540 5.011 4.470 0.000 0.000 0.228 232 S C 0.853 175.405 174.600 -0.079 0.000 1.022 232 S CA 0.028 58.090 58.200 -0.229 0.000 0.967 232 S CB 0.767 63.549 63.200 -0.698 0.000 0.914 232 S HN 0.859 nan 8.310 nan 0.000 0.515 233 G N 1.314 110.098 108.800 -0.027 0.000 2.795 233 G HA2 -0.258 3.702 3.960 0.000 0.000 0.664 233 G HA3 -0.258 3.702 3.960 0.000 0.000 0.664 233 G C 0.038 174.986 174.900 0.080 0.000 1.381 233 G CA 0.140 45.265 45.100 0.042 0.000 0.853 233 G HN 0.356 nan 8.290 nan 0.000 0.545 234 H N 0.216 119.299 119.070 0.023 0.000 2.326 234 H HA 0.062 4.618 4.556 0.000 0.000 0.301 234 H C 1.280 176.635 175.328 0.045 0.000 1.081 234 H CA 1.986 58.051 56.048 0.028 0.000 1.334 234 H CB 0.140 29.912 29.762 0.017 0.000 1.385 234 H HN 0.402 nan 8.280 nan 0.000 0.504 235 D N 0.824 121.280 120.400 0.094 0.000 2.688 235 D HA 0.064 4.704 4.640 0.000 0.000 0.228 235 D C -0.554 175.777 176.300 0.051 0.000 1.116 235 D CA 0.337 54.360 54.000 0.038 0.000 1.023 235 D CB -0.599 40.236 40.800 0.058 0.000 1.100 235 D HN 0.451 nan 8.370 nan 0.000 0.487 236 H N 0.358 119.371 119.070 -0.095 0.000 2.759 236 H HA 0.160 4.716 4.556 0.001 0.000 0.354 236 H C -1.955 173.316 175.328 -0.095 0.000 1.074 236 H CA -1.962 54.039 56.048 -0.078 0.000 1.226 236 H CB 2.662 32.389 29.762 -0.059 0.000 1.648 236 H HN -0.129 nan 8.280 nan 0.000 0.529 237 P HA -0.189 nan 4.420 nan 0.000 0.218 237 P C 0.792 178.061 177.300 -0.052 0.000 1.152 237 P CA 1.308 64.281 63.100 -0.213 0.000 0.857 237 P CB 0.481 32.004 31.700 -0.295 0.000 0.787 238 D N -1.084 119.396 120.400 0.133 0.000 2.178 238 D HA -0.090 4.551 4.640 0.000 0.000 0.202 238 D C 2.009 178.349 176.300 0.066 0.000 0.974 238 D CA 0.763 54.853 54.000 0.150 0.000 0.841 238 D CB -0.694 40.248 40.800 0.236 0.000 0.953 238 D HN 0.032 nan 8.370 nan 0.000 0.478 239 V N 1.288 121.235 119.914 0.055 0.000 2.307 239 V HA -0.199 3.921 4.120 0.000 0.000 0.245 239 V C 2.554 178.608 176.094 -0.067 0.000 1.045 239 V CA 1.690 63.965 62.300 -0.041 0.000 1.024 239 V CB -0.914 30.830 31.823 -0.131 0.000 0.651 239 V HN 0.172 nan 8.190 nan 0.000 0.449 240 A N 0.175 122.948 122.820 -0.079 0.000 1.908 240 A HA -0.240 4.081 4.320 0.000 0.000 0.218 240 A C 2.399 179.960 177.584 -0.038 0.000 1.181 240 A CA 2.617 54.611 52.037 -0.073 0.000 0.627 240 A CB -1.028 17.921 19.000 -0.086 0.000 0.818 240 A HN 0.521 nan 8.150 nan 0.000 0.445 241 T N -0.603 113.936 114.554 -0.025 0.000 2.777 241 T HA -0.158 4.193 4.350 0.000 0.000 0.266 241 T C 1.919 176.620 174.700 0.002 0.000 1.040 241 T CA 1.854 63.948 62.100 -0.009 0.000 1.141 241 T CB -0.257 68.609 68.868 -0.002 0.000 0.868 241 T HN 0.421 nan 8.240 nan 0.000 0.444 242 M N 1.072 120.674 119.600 0.003 0.000 2.132 242 M HA 0.151 4.631 4.480 0.000 0.000 0.263 242 M C 1.877 178.190 176.300 0.022 0.000 1.065 242 M CA 1.310 56.617 55.300 0.011 0.000 1.122 242 M CB -0.873 31.733 32.600 0.010 0.000 1.365 242 M HN 0.161 nan 8.290 nan 0.000 0.411 243 L N -0.371 120.860 121.223 0.014 0.000 2.127 243 L HA -0.260 4.081 4.340 0.000 0.000 0.211 243 L C 2.161 179.056 176.870 0.041 0.000 1.089 243 L CA 1.679 56.538 54.840 0.032 0.000 0.757 243 L CB -0.816 41.247 42.059 0.007 0.000 0.899 243 L HN 0.516 nan 8.230 nan 0.000 0.434 244 N N -0.031 118.682 118.700 0.022 0.000 2.250 244 N HA -0.102 4.639 4.740 0.000 0.000 0.181 244 N C 1.939 177.471 175.510 0.037 0.000 1.017 244 N CA 0.543 53.608 53.050 0.024 0.000 0.866 244 N CB 0.113 38.605 38.487 0.008 0.000 0.985 244 N HN 0.182 nan 8.380 nan 0.000 0.429 245 I N 0.419 121.008 120.570 0.031 0.000 2.226 245 I HA -0.229 3.942 4.170 0.000 0.000 0.245 245 I C 2.092 178.234 176.117 0.041 0.000 1.100 245 I CA 0.599 61.916 61.300 0.028 0.000 1.374 245 I CB -0.151 37.859 38.000 0.017 0.000 1.057 245 I HN 0.264 nan 8.210 nan 0.000 0.413 246 L N 1.169 122.428 121.223 0.061 0.000 2.083 246 L HA -0.111 4.230 4.340 0.000 0.000 0.209 246 L C 2.506 179.494 176.870 0.197 0.000 1.083 246 L CA 2.010 56.909 54.840 0.098 0.000 0.752 246 L CB -0.781 41.358 42.059 0.132 0.000 0.899 246 L HN 0.178 nan 8.230 nan 0.000 0.433 247 A N -0.803 122.119 122.820 0.171 0.000 1.933 247 A HA -0.180 4.140 4.320 0.000 0.000 0.218 247 A C 2.229 179.902 177.584 0.149 0.000 1.175 247 A CA 1.754 53.898 52.037 0.179 0.000 0.628 247 A CB -0.888 18.169 19.000 0.096 0.000 0.814 247 A HN 0.466 nan 8.150 nan 0.000 0.444 248 L N -0.237 121.042 121.223 0.093 0.000 2.093 248 L HA -0.089 4.251 4.340 0.000 0.000 0.208 248 L C 2.369 179.270 176.870 0.051 0.000 1.085 248 L CA 1.611 56.491 54.840 0.066 0.000 0.755 248 L CB -0.332 41.752 42.059 0.041 0.000 0.904 248 L HN 0.156 nan 8.230 nan 0.000 0.435 249 V N -1.208 118.722 119.914 0.027 0.000 2.295 249 V HA -0.331 3.789 4.120 0.000 0.000 0.246 249 V C 2.210 178.266 176.094 -0.063 0.000 1.049 249 V CA 2.017 64.288 62.300 -0.048 0.000 1.024 249 V CB -0.833 30.918 31.823 -0.119 0.000 0.648 249 V HN 0.446 nan 8.190 nan 0.000 0.447 250 Y N -0.324 119.969 120.300 -0.012 0.000 2.224 250 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 250 Y C 2.816 178.677 175.900 -0.064 0.000 1.146 250 Y CA 1.576 59.657 58.100 -0.031 0.000 1.182 250 Y CB -0.097 38.356 38.460 -0.012 0.000 0.983 250 Y HN 0.006 nan 8.280 nan 0.000 0.524 251 R N 0.471 121.047 120.500 0.127 0.000 2.148 251 R HA -0.161 4.179 4.340 0.000 0.000 0.223 251 R C 1.365 177.672 176.300 0.011 0.000 1.088 251 R CA 1.534 57.672 56.100 0.064 0.000 0.985 251 R CB -0.417 29.970 30.300 0.144 0.000 0.880 251 R HN 0.353 nan 8.270 nan 0.000 0.451 252 D N 0.348 120.756 120.400 0.014 0.000 2.219 252 D HA -0.129 4.511 4.640 0.000 0.000 0.205 252 D C 0.930 177.209 176.300 -0.034 0.000 0.970 252 D CA 1.066 55.064 54.000 -0.004 0.000 0.851 252 D CB 0.237 41.031 40.800 -0.011 0.000 0.943 252 D HN 0.272 nan 8.370 nan 0.000 0.488 253 Q N -0.394 119.374 119.800 -0.055 0.000 2.246 253 Q HA 0.178 4.518 4.340 0.000 0.000 0.202 253 Q C -0.194 175.731 176.000 -0.126 0.000 0.883 253 Q CA -0.157 55.605 55.803 -0.068 0.000 0.952 253 Q CB 0.382 29.087 28.738 -0.056 0.000 1.078 253 Q HN 0.173 nan 8.270 nan 0.000 0.493 254 N N 1.206 119.771 118.700 -0.226 0.000 2.714 254 N HA -0.170 4.571 4.740 0.000 0.000 0.250 254 N C -0.935 174.156 175.510 -0.699 0.000 1.117 254 N CA 1.034 53.756 53.050 -0.546 0.000 0.719 254 N CB -0.809 37.499 38.487 -0.298 0.000 1.081 254 N HN 0.351 nan 8.380 nan 0.000 0.557 255 K N 0.602 120.768 120.400 -0.390 0.000 2.229 255 K HA 0.175 4.496 4.320 0.000 0.000 0.247 255 K C 0.672 177.178 176.600 -0.157 0.000 1.117 255 K CA -0.284 55.884 56.287 -0.199 0.000 1.036 255 K CB 0.063 32.598 32.500 0.058 0.000 1.654 255 K HN 0.256 nan 8.250 nan 0.000 0.405 256 Y N 1.663 121.988 120.300 0.041 0.000 2.220 256 Y HA -0.254 4.297 4.550 0.001 0.000 0.291 256 Y C 2.375 178.287 175.900 0.019 0.000 1.129 256 Y CA 0.712 58.831 58.100 0.032 0.000 1.161 256 Y CB 0.048 38.528 38.460 0.034 0.000 0.997 256 Y HN 0.359 nan 8.280 nan 0.000 0.522 257 K N 0.838 121.326 120.400 0.147 0.000 2.057 257 K HA -0.205 4.115 4.320 0.000 0.000 0.207 257 K C 1.341 177.946 176.600 0.009 0.000 1.049 257 K CA 1.889 58.228 56.287 0.088 0.000 0.931 257 K CB -0.511 32.017 32.500 0.046 0.000 0.714 257 K HN 0.302 nan 8.250 nan 0.000 0.440 258 E N 1.314 121.441 120.200 -0.122 0.000 2.106 258 E HA -0.032 4.318 4.350 0.000 0.000 0.192 258 E C 2.074 178.486 176.600 -0.313 0.000 0.984 258 E CA 1.407 57.596 56.400 -0.351 0.000 0.806 258 E CB -0.251 28.996 29.700 -0.755 0.000 0.750 258 E HN 0.502 nan 8.360 nan 0.000 0.458 259 A N 0.877 123.612 122.820 -0.142 0.000 1.929 259 A HA 0.010 4.330 4.320 0.000 0.000 0.216 259 A C 2.331 179.928 177.584 0.020 0.000 1.176 259 A CA 1.532 53.568 52.037 -0.002 0.000 0.628 259 A CB -0.679 18.385 19.000 0.106 0.000 0.816 259 A HN 0.280 nan 8.150 nan 0.000 0.444 260 A N -1.329 121.515 122.820 0.040 0.000 1.930 260 A HA -0.194 4.126 4.320 0.000 0.000 0.217 260 A C 2.116 179.723 177.584 0.038 0.000 1.175 260 A CA 1.626 53.672 52.037 0.014 0.000 0.627 260 A CB -0.934 18.108 19.000 0.070 0.000 0.815 260 A HN 0.725 nan 8.150 nan 0.000 0.443 261 H N 0.001 119.062 119.070 -0.016 0.000 2.353 261 H HA -0.051 4.505 4.556 0.000 0.000 0.300 261 H C 1.833 177.149 175.328 -0.019 0.000 1.090 261 H CA 1.950 57.989 56.048 -0.014 0.000 1.327 261 H CB -0.056 29.677 29.762 -0.047 0.000 1.383 261 H HN 0.435 nan 8.280 nan 0.000 0.508 262 L N -0.120 121.131 121.223 0.047 0.000 2.131 262 L HA -0.138 4.202 4.340 0.000 0.000 0.206 262 L C 2.670 179.532 176.870 -0.014 0.000 1.087 262 L CA 0.208 55.066 54.840 0.029 0.000 0.767 262 L CB -0.216 41.885 42.059 0.069 0.000 0.917 262 L HN 0.167 nan 8.230 nan 0.000 0.441 263 L N -0.009 121.200 121.223 -0.023 0.000 2.141 263 L HA -0.148 4.192 4.340 0.000 0.000 0.209 263 L C 2.276 179.105 176.870 -0.069 0.000 1.094 263 L CA 1.465 56.279 54.840 -0.043 0.000 0.763 263 L CB -0.750 41.277 42.059 -0.053 0.000 0.908 263 L HN 0.263 nan 8.230 nan 0.000 0.437 264 N N -0.479 118.166 118.700 -0.091 0.000 2.188 264 N HA -0.202 4.538 4.740 0.000 0.000 0.184 264 N C 1.459 176.917 175.510 -0.087 0.000 1.018 264 N CA 1.413 54.405 53.050 -0.096 0.000 0.858 264 N CB -0.043 38.376 38.487 -0.114 0.000 0.989 264 N HN 0.380 nan 8.380 nan 0.000 0.426 265 D N 0.545 120.887 120.400 -0.096 0.000 2.144 265 D HA 0.026 4.667 4.640 0.000 0.000 0.200 265 D C 1.725 178.015 176.300 -0.016 0.000 0.978 265 D CA 0.930 54.911 54.000 -0.033 0.000 0.833 265 D CB -0.069 40.735 40.800 0.006 0.000 0.961 265 D HN 0.205 nan 8.370 nan 0.000 0.470 266 A N 0.148 122.947 122.820 -0.036 0.000 1.972 266 A HA -0.100 4.220 4.320 0.000 0.000 0.219 266 A C 2.161 179.714 177.584 -0.051 0.000 1.169 266 A CA 1.171 53.179 52.037 -0.049 0.000 0.635 266 A CB -0.741 18.236 19.000 -0.039 0.000 0.810 266 A HN 0.367 nan 8.150 nan 0.000 0.446 267 L N -0.283 120.911 121.223 -0.048 0.000 2.046 267 L HA -0.045 4.295 4.340 0.000 0.000 0.208 267 L C 2.649 179.497 176.870 -0.037 0.000 1.077 267 L CA 2.197 57.011 54.840 -0.045 0.000 0.747 267 L CB -0.689 41.341 42.059 -0.048 0.000 0.896 267 L HN 0.318 nan 8.230 nan 0.000 0.432 268 A N -0.379 122.424 122.820 -0.027 0.000 1.930 268 A HA -0.156 4.164 4.320 0.000 0.000 0.217 268 A C 2.250 179.825 177.584 -0.014 0.000 1.175 268 A CA 1.983 54.013 52.037 -0.013 0.000 0.627 268 A CB -0.880 18.123 19.000 0.004 0.000 0.815 268 A HN 0.516 nan 8.150 nan 0.000 0.443 269 I N -1.001 119.554 120.570 -0.025 0.000 2.226 269 I HA -0.253 3.918 4.170 0.000 0.000 0.245 269 I C 2.748 178.820 176.117 -0.074 0.000 1.100 269 I CA 1.349 62.620 61.300 -0.050 0.000 1.374 269 I CB -0.251 37.687 38.000 -0.103 0.000 1.057 269 I HN 0.255 nan 8.210 nan 0.000 0.413 270 R N 0.366 120.818 120.500 -0.081 0.000 2.115 270 R HA -0.106 4.234 4.340 0.000 0.000 0.226 270 R C 2.124 178.369 176.300 -0.092 0.000 1.100 270 R CA 0.974 57.009 56.100 -0.109 0.000 0.980 270 R CB -0.130 30.112 30.300 -0.097 0.000 0.875 270 R HN 0.399 nan 8.270 nan 0.000 0.445 271 E N 0.390 120.558 120.200 -0.054 0.000 2.150 271 E HA -0.160 4.191 4.350 0.000 0.000 0.193 271 E C 1.693 178.272 176.600 -0.035 0.000 0.985 271 E CA 1.080 57.459 56.400 -0.034 0.000 0.814 271 E CB 0.211 29.898 29.700 -0.021 0.000 0.752 271 E HN 0.250 nan 8.360 nan 0.000 0.466 272 K N -0.238 120.138 120.400 -0.039 0.000 2.021 272 K HA -0.015 4.306 4.320 0.000 0.000 0.205 272 K C 2.200 178.769 176.600 -0.051 0.000 1.047 272 K CA 1.481 57.748 56.287 -0.033 0.000 0.943 272 K CB -0.020 32.468 32.500 -0.019 0.000 0.725 272 K HN 0.034 nan 8.250 nan 0.000 0.439 273 T N 1.511 116.017 114.554 -0.080 0.000 2.985 273 T HA 0.044 4.394 4.350 0.000 0.000 0.266 273 T C 1.809 176.428 174.700 -0.135 0.000 1.076 273 T CA 0.804 62.840 62.100 -0.107 0.000 1.135 273 T CB 0.082 68.861 68.868 -0.148 0.000 0.890 273 T HN 0.059 nan 8.240 nan 0.000 0.480 274 L N -0.184 120.938 121.223 -0.168 0.000 2.537 274 L HA 0.456 4.796 4.340 0.000 0.000 0.224 274 L C 1.165 177.996 176.870 -0.065 0.000 1.065 274 L CA -0.083 54.617 54.840 -0.234 0.000 0.860 274 L CB 0.023 41.721 42.059 -0.603 0.000 1.086 274 L HN 0.429 nan 8.230 nan 0.000 0.482 275 G N 1.272 110.050 108.800 -0.037 0.000 2.674 275 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 275 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 275 G C 0.167 175.082 174.900 0.025 0.000 1.195 275 G CA -0.130 44.976 45.100 0.010 0.000 0.776 275 G HN 0.289 nan 8.290 nan 0.000 0.654 276 K N -0.732 119.677 120.400 0.014 0.000 2.574 276 K HA 0.086 4.406 4.320 0.000 0.000 0.193 276 K C 0.436 177.047 176.600 0.019 0.000 1.035 276 K CA 1.552 57.845 56.287 0.011 0.000 0.982 276 K CB 0.396 32.897 32.500 0.002 0.000 0.795 276 K HN 0.329 nan 8.250 nan 0.000 0.491 277 D N 0.344 120.764 120.400 0.033 0.000 2.535 277 D HA 0.009 4.649 4.640 0.000 0.000 0.229 277 D C -0.524 175.791 176.300 0.026 0.000 1.238 277 D CA -0.157 53.853 54.000 0.017 0.000 0.824 277 D CB 0.202 41.001 40.800 -0.001 0.000 1.045 277 D HN 0.291 nan 8.370 nan 0.000 0.500 278 H N 2.357 121.405 119.070 -0.036 0.000 2.652 278 H HA 0.058 4.614 4.556 0.001 0.000 0.349 278 H C -1.353 173.949 175.328 -0.043 0.000 1.099 278 H CA -1.080 54.945 56.048 -0.039 0.000 1.417 278 H CB 2.021 31.759 29.762 -0.040 0.000 1.457 278 H HN -0.158 nan 8.280 nan 0.000 0.568 279 P HA -0.168 nan 4.420 nan 0.000 0.216 279 P C 0.980 178.297 177.300 0.028 0.000 1.150 279 P CA 1.796 64.808 63.100 -0.147 0.000 0.843 279 P CB 0.003 31.556 31.700 -0.246 0.000 0.787 280 A N -0.484 122.494 122.820 0.263 0.000 2.066 280 A HA -0.032 4.288 4.320 0.000 0.000 0.218 280 A C 2.355 179.995 177.584 0.093 0.000 1.157 280 A CA 1.077 53.225 52.037 0.185 0.000 0.670 280 A CB -1.372 17.741 19.000 0.188 0.000 0.804 280 A HN 0.080 nan 8.150 nan 0.000 0.453 281 V N -0.449 119.532 119.914 0.111 0.000 2.548 281 V HA -0.167 3.953 4.120 0.000 0.000 0.249 281 V C 2.948 179.047 176.094 0.008 0.000 1.055 281 V CA 1.662 63.983 62.300 0.036 0.000 1.065 281 V CB -0.920 30.927 31.823 0.041 0.000 0.681 281 V HN 0.584 nan 8.190 nan 0.000 0.462 282 A N 0.184 123.007 122.820 0.006 0.000 1.897 282 A HA -0.013 4.307 4.320 0.000 0.000 0.215 282 A C 2.435 180.005 177.584 -0.023 0.000 1.181 282 A CA 1.721 53.746 52.037 -0.020 0.000 0.620 282 A CB -0.729 18.250 19.000 -0.035 0.000 0.821 282 A HN 0.525 nan 8.150 nan 0.000 0.443 283 A N -0.727 122.086 122.820 -0.012 0.000 1.940 283 A HA -0.113 4.207 4.320 0.000 0.000 0.219 283 A C 2.274 179.844 177.584 -0.023 0.000 1.176 283 A CA 2.380 54.409 52.037 -0.014 0.000 0.631 283 A CB -1.190 17.809 19.000 -0.001 0.000 0.814 283 A HN 0.442 nan 8.150 nan 0.000 0.446 284 T N 0.167 114.706 114.554 -0.024 0.000 2.857 284 T HA 0.006 4.356 4.350 0.000 0.000 0.266 284 T C 1.780 176.442 174.700 -0.063 0.000 1.048 284 T CA 1.289 63.365 62.100 -0.040 0.000 1.139 284 T CB -0.306 68.540 68.868 -0.037 0.000 0.874 284 T HN 0.351 nan 8.240 nan 0.000 0.455 285 L N 1.127 122.317 121.223 -0.056 0.000 2.093 285 L HA -0.074 4.266 4.340 0.000 0.000 0.208 285 L C 2.687 179.509 176.870 -0.079 0.000 1.085 285 L CA 0.813 55.611 54.840 -0.069 0.000 0.755 285 L CB -0.563 41.467 42.059 -0.047 0.000 0.904 285 L HN 0.175 nan 8.230 nan 0.000 0.435 286 N N 0.325 118.989 118.700 -0.061 0.000 2.025 286 N HA -0.187 4.553 4.740 0.000 0.000 0.194 286 N C 1.636 177.106 175.510 -0.067 0.000 1.044 286 N CA 1.450 54.466 53.050 -0.056 0.000 0.851 286 N CB -0.403 38.061 38.487 -0.038 0.000 1.036 286 N HN 0.287 nan 8.380 nan 0.000 0.422 287 N N 0.910 119.572 118.700 -0.064 0.000 2.149 287 N HA -0.133 4.607 4.740 0.000 0.000 0.188 287 N C 1.716 177.155 175.510 -0.118 0.000 1.019 287 N CA 0.432 53.443 53.050 -0.064 0.000 0.857 287 N CB -0.513 37.949 38.487 -0.042 0.000 0.997 287 N HN 0.171 nan 8.380 nan 0.000 0.426 288 L N 1.107 122.224 121.223 -0.177 0.000 2.027 288 L HA 0.010 4.350 4.340 0.000 0.000 0.206 288 L C 2.163 178.757 176.870 -0.461 0.000 1.074 288 L CA 1.392 56.023 54.840 -0.348 0.000 0.745 288 L CB -1.134 40.710 42.059 -0.358 0.000 0.898 288 L HN 0.127 nan 8.230 nan 0.000 0.433 289 A N -1.339 121.325 122.820 -0.260 0.000 1.908 289 A HA -0.179 4.141 4.320 0.000 0.000 0.218 289 A C 2.324 179.870 177.584 -0.063 0.000 1.181 289 A CA 2.032 53.997 52.037 -0.121 0.000 0.627 289 A CB -1.091 17.882 19.000 -0.046 0.000 0.818 289 A HN 0.272 nan 8.150 nan 0.000 0.445 290 V N -0.051 119.818 119.914 -0.076 0.000 2.332 290 V HA -0.269 3.851 4.120 0.000 0.000 0.248 290 V C 2.563 178.603 176.094 -0.089 0.000 1.055 290 V CA 2.063 64.330 62.300 -0.055 0.000 1.038 290 V CB -0.668 31.129 31.823 -0.044 0.000 0.651 290 V HN 0.578 nan 8.190 nan 0.000 0.450 291 L N -1.722 119.434 121.223 -0.112 0.000 2.093 291 L HA -0.174 4.167 4.340 0.000 0.000 0.208 291 L C 2.384 179.250 176.870 -0.006 0.000 1.085 291 L CA 1.703 56.490 54.840 -0.088 0.000 0.755 291 L CB -0.530 41.500 42.059 -0.050 0.000 0.904 291 L HN 0.359 nan 8.230 nan 0.000 0.435 292 Y N -0.454 119.793 120.300 -0.089 0.000 2.242 292 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 292 Y C 2.594 178.358 175.900 -0.226 0.000 1.137 292 Y CA 0.305 58.331 58.100 -0.125 0.000 1.181 292 Y CB -0.403 38.002 38.460 -0.092 0.000 0.989 292 Y HN 0.229 nan 8.280 nan 0.000 0.527 293 G N 0.245 109.036 108.800 -0.014 0.000 2.422 293 G HA2 -0.222 3.739 3.960 0.000 0.000 0.218 293 G HA3 -0.222 3.739 3.960 0.000 0.000 0.218 293 G C 1.616 176.418 174.900 -0.164 0.000 1.146 293 G CA 0.651 45.701 45.100 -0.083 0.000 0.769 293 G HN 0.125 nan 8.290 nan 0.000 0.547 294 K N 0.262 120.533 120.400 -0.215 0.000 2.442 294 K HA 0.072 4.392 4.320 0.000 0.000 0.198 294 K C 2.086 178.513 176.600 -0.288 0.000 1.042 294 K CA 0.328 56.392 56.287 -0.371 0.000 0.958 294 K CB -0.005 31.968 32.500 -0.878 0.000 0.766 294 K HN 0.309 nan 8.250 nan 0.000 0.474 295 R N -0.838 119.539 120.500 -0.205 0.000 2.397 295 R HA 0.093 4.433 4.340 0.000 0.000 0.241 295 R C 0.654 176.818 176.300 -0.226 0.000 0.914 295 R CA 0.471 56.499 56.100 -0.121 0.000 1.071 295 R CB 0.618 30.897 30.300 -0.035 0.000 1.116 295 R HN 0.216 nan 8.270 nan 0.000 0.524 296 G N 2.011 110.539 108.800 -0.452 0.000 2.153 296 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 296 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 296 G C 0.149 174.515 174.900 -0.891 0.000 0.994 296 G CA 0.234 44.844 45.100 -0.816 0.000 0.698 296 G HN 0.258 nan 8.290 nan 0.000 0.521 297 K N 0.331 120.344 120.400 -0.646 0.000 2.758 297 K HA 0.442 4.762 4.320 0.000 0.000 0.250 297 K C 1.071 177.491 176.600 -0.300 0.000 1.268 297 K CA -0.499 55.548 56.287 -0.399 0.000 1.228 297 K CB -0.169 32.122 32.500 -0.349 0.000 1.715 297 K HN 0.529 nan 8.250 nan 0.000 0.334 298 Y N -0.018 120.275 120.300 -0.011 0.000 2.263 298 Y HA -0.180 4.371 4.550 0.001 0.000 0.292 298 Y C 2.291 178.192 175.900 0.002 0.000 1.130 298 Y CA 0.741 58.845 58.100 0.006 0.000 1.179 298 Y CB 0.031 38.491 38.460 0.000 0.000 0.998 298 Y HN 0.253 nan 8.280 nan 0.000 0.532 299 K N 0.863 121.334 120.400 0.118 0.000 2.032 299 K HA -0.191 4.129 4.320 0.000 0.000 0.209 299 K C 1.803 178.419 176.600 0.026 0.000 1.048 299 K CA 1.863 58.185 56.287 0.059 0.000 0.927 299 K CB -0.009 32.507 32.500 0.026 0.000 0.712 299 K HN 0.328 nan 8.250 nan 0.000 0.441 300 E N -0.065 120.115 120.200 -0.032 0.000 2.435 300 E HA -0.062 4.288 4.350 0.000 0.000 0.195 300 E C 1.617 178.285 176.600 0.113 0.000 1.029 300 E CA 0.847 57.216 56.400 -0.052 0.000 0.865 300 E CB 0.035 29.582 29.700 -0.255 0.000 0.833 300 E HN 0.381 nan 8.360 nan 0.000 0.510 301 A N 1.853 124.780 122.820 0.177 0.000 1.930 301 A HA -0.131 4.190 4.320 0.000 0.000 0.215 301 A C 2.154 179.817 177.584 0.131 0.000 1.176 301 A CA 1.113 53.314 52.037 0.273 0.000 0.632 301 A CB -0.395 18.743 19.000 0.229 0.000 0.819 301 A HN 0.271 nan 8.150 nan 0.000 0.445 302 E N 0.036 120.292 120.200 0.093 0.000 2.049 302 E HA -0.190 4.160 4.350 0.000 0.000 0.198 302 E C -0.752 175.862 176.600 0.023 0.000 1.007 302 E CA 1.786 58.212 56.400 0.044 0.000 0.809 302 E CB -0.647 29.081 29.700 0.048 0.000 0.749 302 E HN 0.424 nan 8.360 nan 0.000 0.450 303 P HA -0.133 nan 4.420 nan 0.000 0.217 303 P C 1.244 178.553 177.300 0.015 0.000 1.150 303 P CA 1.150 64.264 63.100 0.024 0.000 0.832 303 P CB -0.057 31.661 31.700 0.031 0.000 0.787 304 L N -1.661 119.580 121.223 0.030 0.000 2.156 304 L HA -0.138 4.202 4.340 0.000 0.000 0.208 304 L C 2.697 179.554 176.870 -0.022 0.000 1.095 304 L CA 1.068 55.912 54.840 0.006 0.000 0.770 304 L CB -1.220 40.843 42.059 0.007 0.000 0.914 304 L HN 0.102 nan 8.230 nan 0.000 0.439 305 C N 0.234 119.519 119.300 -0.025 0.000 2.466 305 C HA -0.131 4.330 4.460 0.000 0.000 0.278 305 C C 2.951 177.893 174.990 -0.079 0.000 1.288 305 C CA 0.823 59.807 59.018 -0.058 0.000 1.722 305 C CB -0.445 27.255 27.740 -0.067 0.000 2.017 305 C HN 0.418 nan 8.230 nan 0.000 0.488 306 K N 0.116 120.476 120.400 -0.067 0.000 2.148 306 K HA -0.140 4.180 4.320 0.000 0.000 0.204 306 K C 2.275 178.853 176.600 -0.037 0.000 1.050 306 K CA 1.170 57.420 56.287 -0.062 0.000 0.942 306 K CB -0.171 32.314 32.500 -0.025 0.000 0.724 306 K HN 0.404 nan 8.250 nan 0.000 0.446 307 R N 0.400 120.883 120.500 -0.028 0.000 2.090 307 R HA -0.004 4.336 4.340 0.000 0.000 0.228 307 R C 1.910 178.192 176.300 -0.031 0.000 1.110 307 R CA 1.448 57.535 56.100 -0.022 0.000 0.973 307 R CB -0.319 29.972 30.300 -0.014 0.000 0.869 307 R HN 0.162 nan 8.270 nan 0.000 0.440 308 A N 0.824 123.619 122.820 -0.040 0.000 1.933 308 A HA -0.114 4.207 4.320 0.000 0.000 0.218 308 A C 2.021 179.573 177.584 -0.054 0.000 1.175 308 A CA 1.378 53.388 52.037 -0.046 0.000 0.628 308 A CB -0.687 18.283 19.000 -0.050 0.000 0.814 308 A HN 0.389 nan 8.150 nan 0.000 0.444 309 L N 0.054 121.240 121.223 -0.062 0.000 2.046 309 L HA -0.161 4.179 4.340 0.000 0.000 0.208 309 L C 2.116 178.954 176.870 -0.053 0.000 1.077 309 L CA 2.521 57.322 54.840 -0.065 0.000 0.747 309 L CB -0.642 41.371 42.059 -0.077 0.000 0.896 309 L HN 0.505 nan 8.230 nan 0.000 0.432 310 E N -0.519 119.657 120.200 -0.039 0.000 2.077 310 E HA -0.197 4.153 4.350 0.000 0.000 0.193 310 E C 2.190 178.765 176.600 -0.042 0.000 0.989 310 E CA 1.763 58.143 56.400 -0.033 0.000 0.800 310 E CB -0.183 29.505 29.700 -0.020 0.000 0.746 310 E HN 0.569 nan 8.360 nan 0.000 0.452 311 I N 0.303 120.847 120.570 -0.043 0.000 2.252 311 I HA -0.216 3.954 4.170 0.000 0.000 0.245 311 I C 2.451 178.527 176.117 -0.069 0.000 1.102 311 I CA 0.677 61.948 61.300 -0.049 0.000 1.385 311 I CB -0.062 37.913 38.000 -0.041 0.000 1.064 311 I HN -0.031 nan 8.210 nan 0.000 0.414 312 R N 1.359 121.815 120.500 -0.073 0.000 2.091 312 R HA -0.174 4.166 4.340 0.000 0.000 0.238 312 R C 2.037 178.277 176.300 -0.100 0.000 1.136 312 R CA 1.676 57.720 56.100 -0.093 0.000 0.959 312 R CB -0.361 29.889 30.300 -0.082 0.000 0.856 312 R HN 0.385 nan 8.270 nan 0.000 0.437 313 E N -0.285 119.864 120.200 -0.085 0.000 2.072 313 E HA -0.185 4.165 4.350 0.000 0.000 0.191 313 E C 1.803 178.354 176.600 -0.082 0.000 0.985 313 E CA 1.140 57.484 56.400 -0.093 0.000 0.801 313 E CB -0.080 29.565 29.700 -0.091 0.000 0.750 313 E HN 0.252 nan 8.360 nan 0.000 0.452 314 K N 0.817 121.176 120.400 -0.069 0.000 2.026 314 K HA -0.141 4.180 4.320 0.000 0.000 0.208 314 K C 2.068 178.629 176.600 -0.064 0.000 1.048 314 K CA 1.249 57.502 56.287 -0.057 0.000 0.929 314 K CB 0.048 32.519 32.500 -0.047 0.000 0.713 314 K HN -0.022 nan 8.250 nan 0.000 0.439 315 V N 1.449 121.313 119.914 -0.084 0.000 2.255 315 V HA -0.202 3.918 4.120 0.000 0.000 0.243 315 V C 2.296 178.326 176.094 -0.108 0.000 1.038 315 V CA 1.508 63.748 62.300 -0.099 0.000 1.008 315 V CB -0.259 31.488 31.823 -0.127 0.000 0.645 315 V HN 0.297 nan 8.190 nan 0.000 0.449 316 L N -0.549 120.587 121.223 -0.145 0.000 2.249 316 L HA 0.443 4.783 4.340 0.000 0.000 0.207 316 L C 1.030 177.873 176.870 -0.045 0.000 1.090 316 L CA 0.877 55.605 54.840 -0.186 0.000 0.802 316 L CB -0.284 41.496 42.059 -0.465 0.000 0.947 316 L HN 0.564 nan 8.230 nan 0.000 0.453 317 G N -0.035 108.741 108.800 -0.041 0.000 2.742 317 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 317 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 317 G C -0.062 174.799 174.900 -0.065 0.000 1.220 317 G CA -0.521 44.572 45.100 -0.012 0.000 0.783 317 G HN -0.012 nan 8.290 nan 0.000 0.646 318 K N 0.067 120.337 120.400 -0.217 0.000 2.218 318 K HA -0.038 4.283 4.320 0.000 0.000 0.205 318 K C 1.309 177.567 176.600 -0.569 0.000 1.046 318 K CA 1.778 57.773 56.287 -0.486 0.000 0.933 318 K CB -0.126 31.886 32.500 -0.815 0.000 0.728 318 K HN 0.476 nan 8.250 nan 0.000 0.454 319 F N -0.882 119.079 119.950 0.019 0.000 2.647 319 F HA 0.095 4.622 4.527 0.000 0.000 0.300 319 F C 0.758 176.558 175.800 -0.000 0.000 1.106 319 F CA -0.628 57.368 58.000 -0.006 0.000 1.313 319 F CB 0.163 39.154 39.000 -0.015 0.000 1.007 319 F HN 0.028 nan 8.300 nan 0.000 0.536 320 H N 2.988 122.084 119.070 0.044 0.000 2.803 320 H HA 0.075 4.631 4.556 0.000 0.000 0.330 320 H C -1.785 173.534 175.328 -0.014 0.000 1.057 320 H CA -1.445 54.614 56.048 0.018 0.000 1.458 320 H CB 1.661 31.419 29.762 -0.008 0.000 1.470 320 H HN -0.035 nan 8.280 nan 0.000 0.560 321 P HA -0.137 nan 4.420 nan 0.000 0.220 321 P C 0.669 178.005 177.300 0.060 0.000 1.144 321 P CA 1.134 64.186 63.100 -0.080 0.000 0.800 321 P CB 0.408 32.041 31.700 -0.112 0.000 0.772 322 D N -1.528 119.045 120.400 0.288 0.000 2.249 322 D HA -0.049 4.591 4.640 0.000 0.000 0.205 322 D C 1.968 178.313 176.300 0.075 0.000 0.962 322 D CA 0.631 54.748 54.000 0.194 0.000 0.860 322 D CB -0.559 40.361 40.800 0.200 0.000 0.955 322 D HN -0.015 nan 8.370 nan 0.000 0.505 323 V N 1.520 121.474 119.914 0.066 0.000 2.407 323 V HA -0.239 3.881 4.120 0.000 0.000 0.248 323 V C 2.525 178.578 176.094 -0.068 0.000 1.055 323 V CA 1.724 64.010 62.300 -0.023 0.000 1.049 323 V CB -0.723 31.074 31.823 -0.043 0.000 0.662 323 V HN 0.174 nan 8.190 nan 0.000 0.455 324 A N -0.542 122.206 122.820 -0.120 0.000 1.933 324 A HA -0.262 4.058 4.320 0.000 0.000 0.218 324 A C 2.332 179.858 177.584 -0.097 0.000 1.175 324 A CA 2.125 54.001 52.037 -0.268 0.000 0.628 324 A CB -0.421 18.148 19.000 -0.720 0.000 0.814 324 A HN 0.518 nan 8.150 nan 0.000 0.444 325 K N -1.205 119.201 120.400 0.009 0.000 2.025 325 K HA -0.188 4.133 4.320 0.000 0.000 0.207 325 K C 2.417 179.035 176.600 0.030 0.000 1.049 325 K CA 1.592 57.929 56.287 0.083 0.000 0.933 325 K CB -0.136 32.416 32.500 0.087 0.000 0.714 325 K HN 0.442 nan 8.250 nan 0.000 0.438 326 Q N 1.034 120.827 119.800 -0.011 0.000 2.061 326 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 326 Q C 1.867 177.811 176.000 -0.092 0.000 0.984 326 Q CA 1.630 57.403 55.803 -0.050 0.000 0.846 326 Q CB -0.256 28.445 28.738 -0.062 0.000 0.902 326 Q HN 0.286 nan 8.270 nan 0.000 0.421 327 L N 0.446 121.617 121.223 -0.087 0.000 2.079 327 L HA -0.224 4.116 4.340 0.000 0.000 0.210 327 L C 2.425 179.249 176.870 -0.077 0.000 1.081 327 L CA 1.445 56.220 54.840 -0.108 0.000 0.752 327 L CB -0.633 41.409 42.059 -0.029 0.000 0.896 327 L HN 0.404 nan 8.230 nan 0.000 0.433 328 N N 0.053 118.771 118.700 0.029 0.000 2.166 328 N HA -0.183 4.558 4.740 0.000 0.000 0.186 328 N C 1.537 177.064 175.510 0.029 0.000 1.019 328 N CA 1.275 54.400 53.050 0.125 0.000 0.856 328 N CB -0.001 38.621 38.487 0.225 0.000 0.993 328 N HN 0.364 nan 8.380 nan 0.000 0.426 329 N N 1.035 119.724 118.700 -0.018 0.000 2.188 329 N HA -0.102 4.638 4.740 0.000 0.000 0.184 329 N C 1.632 177.077 175.510 -0.109 0.000 1.018 329 N CA 0.333 53.359 53.050 -0.041 0.000 0.858 329 N CB -0.479 37.988 38.487 -0.033 0.000 0.989 329 N HN 0.199 nan 8.380 nan 0.000 0.426 330 L N 1.020 122.113 121.223 -0.216 0.000 2.093 330 L HA 0.078 4.419 4.340 0.000 0.000 0.208 330 L C 1.998 178.692 176.870 -0.293 0.000 1.085 330 L CA 1.199 55.828 54.840 -0.352 0.000 0.755 330 L CB -1.029 40.595 42.059 -0.724 0.000 0.904 330 L HN 0.116 nan 8.230 nan 0.000 0.435 331 A N -1.036 121.620 122.820 -0.273 0.000 1.933 331 A HA -0.187 4.133 4.320 0.000 0.000 0.218 331 A C 2.201 179.634 177.584 -0.250 0.000 1.175 331 A CA 1.777 53.640 52.037 -0.290 0.000 0.628 331 A CB -0.818 17.686 19.000 -0.827 0.000 0.814 331 A HN 0.403 nan 8.150 nan 0.000 0.444 332 L N -0.971 120.158 121.223 -0.158 0.000 2.056 332 L HA -0.064 4.276 4.340 0.000 0.000 0.207 332 L C 2.209 179.021 176.870 -0.097 0.000 1.078 332 L CA 1.408 56.205 54.840 -0.071 0.000 0.749 332 L CB -0.697 41.361 42.059 -0.002 0.000 0.901 332 L HN 0.277 nan 8.230 nan 0.000 0.433 333 L N -0.986 120.195 121.223 -0.071 0.000 2.042 333 L HA -0.267 4.073 4.340 0.000 0.000 0.210 333 L C 2.634 179.460 176.870 -0.073 0.000 1.076 333 L CA 1.690 56.508 54.840 -0.036 0.000 0.749 333 L CB -1.213 40.859 42.059 0.022 0.000 0.893 333 L HN 0.345 nan 8.230 nan 0.000 0.432 334 C N -1.646 117.622 119.300 -0.053 0.000 2.432 334 C HA -0.138 4.322 4.460 0.000 0.000 0.280 334 C C 2.811 177.761 174.990 -0.068 0.000 1.353 334 C CA 0.522 59.525 59.018 -0.024 0.000 1.766 334 C CB -0.705 27.062 27.740 0.045 0.000 1.924 334 C HN 0.592 nan 8.230 nan 0.000 0.509 335 Q N 1.068 120.806 119.800 -0.104 0.000 2.083 335 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 335 Q C 1.808 177.716 176.000 -0.153 0.000 0.969 335 Q CA 1.191 56.935 55.803 -0.099 0.000 0.838 335 Q CB -0.081 28.616 28.738 -0.069 0.000 0.900 335 Q HN 0.625 nan 8.270 nan 0.000 0.436 336 N N 0.302 118.827 118.700 -0.291 0.000 2.453 336 N HA -0.137 4.604 4.740 0.000 0.000 0.183 336 N C 1.036 176.350 175.510 -0.327 0.000 1.041 336 N CA 0.975 53.732 53.050 -0.488 0.000 0.900 336 N CB 0.090 37.826 38.487 -1.251 0.000 0.961 336 N HN 0.440 nan 8.380 nan 0.000 0.443 337 Q N -0.854 118.837 119.800 -0.181 0.000 2.384 337 Q HA 0.181 4.521 4.340 0.000 0.000 0.207 337 Q C 0.687 176.666 176.000 -0.035 0.000 0.904 337 Q CA 0.315 56.086 55.803 -0.054 0.000 0.933 337 Q CB 0.669 29.404 28.738 -0.005 0.000 1.077 337 Q HN 0.353 nan 8.270 nan 0.000 0.522 338 G N 2.000 110.770 108.800 -0.051 0.000 2.136 338 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 338 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 338 G C -0.075 174.813 174.900 -0.019 0.000 0.989 338 G CA -0.088 44.994 45.100 -0.030 0.000 0.682 338 G HN 0.156 nan 8.290 nan 0.000 0.522 339 K N 0.668 121.056 120.400 -0.019 0.000 2.142 339 K HA 0.545 4.865 4.320 0.000 0.000 0.250 339 K C 1.658 178.249 176.600 -0.014 0.000 1.148 339 K CA 0.207 56.487 56.287 -0.011 0.000 1.040 339 K CB 0.641 33.142 32.500 0.001 0.000 1.569 339 K HN 0.354 nan 8.250 nan 0.000 0.361 340 A N 2.440 125.252 122.820 -0.013 0.000 1.929 340 A HA -0.147 4.173 4.320 0.000 0.000 0.216 340 A C 1.787 179.366 177.584 -0.008 0.000 1.176 340 A CA 1.162 53.194 52.037 -0.010 0.000 0.628 340 A CB -0.075 18.924 19.000 -0.002 0.000 0.816 340 A HN 0.562 nan 8.150 nan 0.000 0.444 341 E N 0.288 120.481 120.200 -0.012 0.000 2.130 341 E HA -0.211 4.140 4.350 0.000 0.000 0.196 341 E C 1.877 178.450 176.600 -0.045 0.000 0.998 341 E CA 1.891 58.279 56.400 -0.019 0.000 0.806 341 E CB -0.159 29.520 29.700 -0.034 0.000 0.738 341 E HN 0.798 nan 8.360 nan 0.000 0.459 342 E N -0.654 119.510 120.200 -0.059 0.000 2.140 342 E HA -0.026 4.324 4.350 0.000 0.000 0.191 342 E C 2.091 178.633 176.600 -0.097 0.000 0.973 342 E CA 0.530 56.861 56.400 -0.115 0.000 0.829 342 E CB 0.180 29.858 29.700 -0.037 0.000 0.781 342 E HN 0.026 nan 8.360 nan 0.000 0.466 343 V N 1.981 121.870 119.914 -0.042 0.000 2.282 343 V HA -0.331 3.790 4.120 0.000 0.000 0.249 343 V C 2.349 178.361 176.094 -0.137 0.000 1.057 343 V CA 2.165 64.393 62.300 -0.120 0.000 1.032 343 V CB -0.479 31.284 31.823 -0.099 0.000 0.645 343 V HN 0.300 nan 8.190 nan 0.000 0.447 344 E N -0.957 119.212 120.200 -0.051 0.000 2.058 344 E HA -0.295 4.055 4.350 0.000 0.000 0.194 344 E C 2.180 178.772 176.600 -0.013 0.000 0.997 344 E CA 1.999 58.389 56.400 -0.016 0.000 0.801 344 E CB -0.261 29.463 29.700 0.041 0.000 0.746 344 E HN 0.729 nan 8.360 nan 0.000 0.450 345 Y N -0.157 120.016 120.300 -0.211 0.000 2.145 345 Y HA -0.276 4.274 4.550 -0.001 0.000 0.286 345 Y C 1.733 177.480 175.900 -0.254 0.000 1.145 345 Y CA 2.021 59.946 58.100 -0.292 0.000 1.148 345 Y CB -0.427 37.735 38.460 -0.497 0.000 0.981 345 Y HN 0.150 nan 8.280 nan 0.000 0.507 346 Y N -2.318 117.933 120.300 -0.082 0.000 2.314 346 Y HA -0.216 4.335 4.550 0.002 0.000 0.293 346 Y C 2.220 178.046 175.900 -0.123 0.000 1.129 346 Y CA 1.224 59.220 58.100 -0.173 0.000 1.201 346 Y CB -0.612 37.762 38.460 -0.144 0.000 0.999 346 Y HN 0.132 nan 8.280 nan 0.000 0.541 347 Y N -0.100 120.220 120.300 0.033 0.000 2.242 347 Y HA -0.221 4.328 4.550 -0.000 0.000 0.291 347 Y C 2.465 178.333 175.900 -0.052 0.000 1.137 347 Y CA 0.527 58.619 58.100 -0.013 0.000 1.181 347 Y CB -0.083 38.340 38.460 -0.061 0.000 0.989 347 Y HN 0.001 nan 8.280 nan 0.000 0.527 348 R N -0.082 120.448 120.500 0.050 0.000 2.073 348 R HA -0.129 4.211 4.340 0.000 0.000 0.234 348 R C 2.332 178.601 176.300 -0.051 0.000 1.134 348 R CA 1.035 57.126 56.100 -0.015 0.000 0.952 348 R CB -0.193 30.076 30.300 -0.053 0.000 0.850 348 R HN 0.202 nan 8.270 nan 0.000 0.433 349 R N 0.343 120.751 120.500 -0.154 0.000 2.091 349 R HA -0.105 4.235 4.340 0.000 0.000 0.238 349 R C 2.203 178.470 176.300 -0.055 0.000 1.136 349 R CA 1.612 57.627 56.100 -0.142 0.000 0.959 349 R CB -0.600 29.552 30.300 -0.247 0.000 0.856 349 R HN 0.254 nan 8.270 nan 0.000 0.437 350 A N 1.208 124.020 122.820 -0.012 0.000 1.873 350 A HA -0.135 4.185 4.320 0.000 0.000 0.215 350 A C 2.212 179.779 177.584 -0.028 0.000 1.186 350 A CA 1.004 53.007 52.037 -0.057 0.000 0.616 350 A CB -0.534 18.531 19.000 0.109 0.000 0.823 350 A HN 0.231 nan 8.150 nan 0.000 0.442 351 L N 0.341 121.630 121.223 0.111 0.000 2.042 351 L HA -0.193 4.147 4.340 0.000 0.000 0.210 351 L C 2.304 179.228 176.870 0.089 0.000 1.076 351 L CA 2.815 57.742 54.840 0.146 0.000 0.749 351 L CB -0.637 41.473 42.059 0.085 0.000 0.893 351 L HN 0.629 nan 8.230 nan 0.000 0.432 352 E N -0.352 119.875 120.200 0.045 0.000 2.085 352 E HA -0.259 4.092 4.350 0.000 0.000 0.194 352 E C 2.113 178.741 176.600 0.046 0.000 0.994 352 E CA 2.132 58.558 56.400 0.045 0.000 0.801 352 E CB -0.273 29.464 29.700 0.062 0.000 0.743 352 E HN 0.674 nan 8.360 nan 0.000 0.453 353 I N -0.432 120.147 120.570 0.015 0.000 2.193 353 I HA -0.227 3.943 4.170 0.000 0.000 0.240 353 I C 2.011 178.113 176.117 -0.025 0.000 1.084 353 I CA 1.018 62.310 61.300 -0.014 0.000 1.365 353 I CB -0.455 37.473 38.000 -0.120 0.000 1.064 353 I HN 0.192 nan 8.210 nan 0.000 0.410 354 Y N 0.927 121.251 120.300 0.039 0.000 2.128 354 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 354 Y C 2.685 178.589 175.900 0.006 0.000 1.154 354 Y CA 0.993 59.104 58.100 0.018 0.000 1.149 354 Y CB -0.332 38.136 38.460 0.013 0.000 0.976 354 Y HN 0.152 nan 8.280 nan 0.000 0.505 355 A N -1.070 121.850 122.820 0.166 0.000 2.119 355 A HA -0.081 4.239 4.320 0.000 0.000 0.217 355 A C 1.931 179.542 177.584 0.045 0.000 1.153 355 A CA 1.907 53.997 52.037 0.089 0.000 0.692 355 A CB -0.606 18.433 19.000 0.066 0.000 0.799 355 A HN 0.416 nan 8.150 nan 0.000 0.458 356 T N -2.030 112.541 114.554 0.028 0.000 3.114 356 T HA 0.096 4.446 4.350 0.000 0.000 0.240 356 T C 1.924 176.614 174.700 -0.017 0.000 0.983 356 T CA 0.058 62.147 62.100 -0.017 0.000 1.151 356 T CB -0.079 68.746 68.868 -0.072 0.000 0.974 356 T HN 0.196 nan 8.240 nan 0.000 0.442 357 R N 0.433 120.931 120.500 -0.004 0.000 2.235 357 R HA 0.204 4.544 4.340 0.000 0.000 0.213 357 R C -0.085 176.223 176.300 0.014 0.000 1.059 357 R CA 0.501 56.598 56.100 -0.005 0.000 0.997 357 R CB -0.290 30.006 30.300 -0.007 0.000 0.884 357 R HN 0.256 nan 8.270 nan 0.000 0.462 358 L N -1.296 119.957 121.223 0.049 0.000 2.323 358 L HA 0.443 4.783 4.340 0.000 0.000 0.265 358 L C 0.660 177.554 176.870 0.041 0.000 1.012 358 L CA -0.834 54.038 54.840 0.052 0.000 0.820 358 L CB 0.940 43.055 42.059 0.094 0.000 1.334 358 L HN 0.039 nan 8.230 nan 0.000 0.427 359 G N 1.579 110.395 108.800 0.027 0.000 2.464 359 G HA2 0.163 4.124 3.960 0.000 0.000 0.231 359 G HA3 0.163 4.124 3.960 0.000 0.000 0.231 359 G C -1.544 173.372 174.900 0.027 0.000 1.267 359 G CA -0.473 44.639 45.100 0.020 0.000 0.863 359 G HN 0.577 nan 8.290 nan 0.000 0.559 360 P HA -0.097 nan 4.420 nan 0.000 0.221 360 P C 0.492 177.808 177.300 0.026 0.000 1.145 360 P CA 1.503 64.620 63.100 0.029 0.000 0.795 360 P CB 0.145 31.862 31.700 0.028 0.000 0.775 361 D N -1.631 118.780 120.400 0.020 0.000 2.525 361 D HA 0.044 4.684 4.640 0.000 0.000 0.229 361 D C 0.204 176.504 176.300 0.000 0.000 1.202 361 D CA -0.590 53.419 54.000 0.014 0.000 0.828 361 D CB -0.732 40.079 40.800 0.019 0.000 1.008 361 D HN 0.050 nan 8.370 nan 0.000 0.493 362 D N 1.646 122.044 120.400 -0.004 0.000 2.414 362 D HA -0.012 4.628 4.640 0.000 0.000 0.242 362 D C -1.007 175.258 176.300 -0.059 0.000 1.129 362 D CA -1.373 52.612 54.000 -0.024 0.000 0.885 362 D CB 1.795 42.589 40.800 -0.010 0.000 1.198 362 D HN -0.065 nan 8.370 nan 0.000 0.437 363 P HA -0.148 nan 4.420 nan 0.000 0.218 363 P C 0.774 177.980 177.300 -0.156 0.000 1.146 363 P CA 0.998 64.045 63.100 -0.089 0.000 0.813 363 P CB 0.271 31.926 31.700 -0.075 0.000 0.778 364 N N -0.448 118.092 118.700 -0.267 0.000 2.396 364 N HA -0.043 4.697 4.740 0.000 0.000 0.180 364 N C 1.747 177.019 175.510 -0.397 0.000 1.028 364 N CA 0.582 53.329 53.050 -0.504 0.000 0.893 364 N CB -0.153 37.659 38.487 -1.124 0.000 0.967 364 N HN 0.053 nan 8.380 nan 0.000 0.440 365 V N 1.981 121.776 119.914 -0.198 0.000 2.220 365 V HA -0.252 3.868 4.120 0.000 0.000 0.246 365 V C 2.576 178.631 176.094 -0.065 0.000 1.049 365 V CA 2.151 64.414 62.300 -0.062 0.000 1.003 365 V CB -0.952 30.868 31.823 -0.005 0.000 0.634 365 V HN 0.276 nan 8.190 nan 0.000 0.444 366 A N -0.578 122.206 122.820 -0.060 0.000 1.933 366 A HA -0.216 4.104 4.320 0.000 0.000 0.218 366 A C 2.275 179.818 177.584 -0.068 0.000 1.175 366 A CA 1.906 53.919 52.037 -0.040 0.000 0.628 366 A CB -0.460 18.533 19.000 -0.012 0.000 0.814 366 A HN 0.568 nan 8.150 nan 0.000 0.444 367 K N -0.798 119.540 120.400 -0.104 0.000 2.032 367 K HA -0.119 4.201 4.320 0.000 0.000 0.209 367 K C 2.072 178.569 176.600 -0.172 0.000 1.048 367 K CA 1.890 58.102 56.287 -0.124 0.000 0.927 367 K CB -0.448 31.967 32.500 -0.142 0.000 0.712 367 K HN 0.485 nan 8.250 nan 0.000 0.441 368 T N 1.273 115.718 114.554 -0.181 0.000 2.821 368 T HA -0.085 4.265 4.350 0.000 0.000 0.267 368 T C 1.677 176.216 174.700 -0.269 0.000 1.046 368 T CA 1.078 63.045 62.100 -0.223 0.000 1.139 368 T CB -0.015 68.843 68.868 -0.017 0.000 0.871 368 T HN 0.212 nan 8.240 nan 0.000 0.454 369 K N 1.016 121.322 120.400 -0.157 0.000 2.057 369 K HA -0.060 4.260 4.320 0.000 0.000 0.207 369 K C 2.290 178.781 176.600 -0.182 0.000 1.049 369 K CA 1.030 57.229 56.287 -0.147 0.000 0.931 369 K CB -0.124 32.332 32.500 -0.074 0.000 0.714 369 K HN 0.161 nan 8.250 nan 0.000 0.440 370 N N 1.127 119.753 118.700 -0.123 0.000 2.120 370 N HA -0.117 4.623 4.740 0.000 0.000 0.188 370 N C 1.422 176.846 175.510 -0.143 0.000 1.024 370 N CA 1.034 54.056 53.050 -0.047 0.000 0.852 370 N CB -0.352 38.143 38.487 0.012 0.000 1.003 370 N HN 0.196 nan 8.380 nan 0.000 0.424 371 N N 0.890 119.415 118.700 -0.292 0.000 2.188 371 N HA -0.109 4.631 4.740 0.000 0.000 0.184 371 N C 1.747 176.986 175.510 -0.452 0.000 1.018 371 N CA 0.393 53.188 53.050 -0.425 0.000 0.858 371 N CB -0.423 37.590 38.487 -0.791 0.000 0.989 371 N HN 0.197 nan 8.380 nan 0.000 0.426 372 L N 1.028 121.933 121.223 -0.530 0.000 2.109 372 L HA 0.101 4.441 4.340 0.000 0.000 0.207 372 L C 2.034 178.558 176.870 -0.576 0.000 1.086 372 L CA 1.248 55.809 54.840 -0.465 0.000 0.760 372 L CB -0.837 40.974 42.059 -0.412 0.000 0.910 372 L HN 0.092 nan 8.230 nan 0.000 0.437 373 A N -1.493 121.088 122.820 -0.398 0.000 1.933 373 A HA -0.209 4.111 4.320 0.000 0.000 0.218 373 A C 2.527 180.009 177.584 -0.170 0.000 1.175 373 A CA 1.818 53.654 52.037 -0.336 0.000 0.628 373 A CB -1.040 17.536 19.000 -0.707 0.000 0.814 373 A HN 0.527 nan 8.150 nan 0.000 0.444 374 S N -1.300 114.335 115.700 -0.109 0.000 2.383 374 S HA -0.181 4.289 4.470 0.000 0.000 0.227 374 S C 2.055 176.638 174.600 -0.029 0.000 1.026 374 S CA 1.422 59.615 58.200 -0.012 0.000 0.981 374 S CB -0.911 62.293 63.200 0.007 0.000 0.818 374 S HN 0.750 nan 8.310 nan 0.000 0.472 375 C N 0.681 119.932 119.300 -0.081 0.000 2.429 375 C HA -0.026 4.434 4.460 0.000 0.000 0.277 375 C C 2.217 177.187 174.990 -0.034 0.000 1.262 375 C CA 0.908 59.890 59.018 -0.060 0.000 1.733 375 C CB -1.816 25.884 27.740 -0.067 0.000 2.010 375 C HN 0.773 nan 8.230 nan 0.000 0.483 376 Y N 0.648 120.904 120.300 -0.073 0.000 2.181 376 Y HA -0.127 4.427 4.550 0.006 0.000 0.288 376 Y C 2.556 178.341 175.900 -0.191 0.000 1.146 376 Y CA 1.232 59.256 58.100 -0.127 0.000 1.164 376 Y CB -0.260 38.107 38.460 -0.154 0.000 0.982 376 Y HN 0.270 nan 8.280 nan 0.000 0.515 377 L N 0.142 121.360 121.223 -0.009 0.000 2.042 377 L HA -0.277 4.063 4.340 0.000 0.000 0.210 377 L C 2.244 179.033 176.870 -0.136 0.000 1.076 377 L CA 1.531 56.297 54.840 -0.123 0.000 0.749 377 L CB -0.509 41.557 42.059 0.013 0.000 0.893 377 L HN 0.201 nan 8.230 nan 0.000 0.432 378 K N -0.326 120.043 120.400 -0.051 0.000 2.211 378 K HA -0.200 4.120 4.320 0.000 0.000 0.204 378 K C 2.006 178.574 176.600 -0.053 0.000 1.047 378 K CA 1.222 57.488 56.287 -0.035 0.000 0.935 378 K CB -0.040 32.454 32.500 -0.010 0.000 0.728 378 K HN 0.442 nan 8.250 nan 0.000 0.452 379 Q N -1.058 118.703 119.800 -0.065 0.000 2.408 379 Q HA 0.063 4.403 4.340 0.000 0.000 0.205 379 Q C 0.717 176.635 176.000 -0.136 0.000 0.919 379 Q CA 0.520 56.285 55.803 -0.063 0.000 0.932 379 Q CB 0.934 29.666 28.738 -0.009 0.000 1.058 379 Q HN 0.492 nan 8.270 nan 0.000 0.517 380 G N 1.896 110.516 108.800 -0.301 0.000 2.132 380 G HA2 -0.262 3.699 3.960 0.000 0.000 0.234 380 G HA3 -0.262 3.699 3.960 0.000 0.000 0.234 380 G C -0.072 174.501 174.900 -0.544 0.000 0.989 380 G CA -0.155 44.629 45.100 -0.527 0.000 0.676 380 G HN 0.203 nan 8.290 nan 0.000 0.522 381 K N 0.632 120.781 120.400 -0.417 0.000 2.518 381 K HA 0.390 4.711 4.320 0.000 0.000 0.244 381 K C 1.028 177.463 176.600 -0.276 0.000 1.232 381 K CA -0.569 55.545 56.287 -0.289 0.000 1.189 381 K CB -0.094 32.236 32.500 -0.283 0.000 1.737 381 K HN 0.479 nan 8.250 nan 0.000 0.333 382 Y N 0.592 120.861 120.300 -0.052 0.000 2.181 382 Y HA -0.277 4.272 4.550 -0.002 0.000 0.288 382 Y C 2.553 178.405 175.900 -0.079 0.000 1.146 382 Y CA 1.032 59.108 58.100 -0.040 0.000 1.164 382 Y CB -0.013 38.437 38.460 -0.016 0.000 0.982 382 Y HN 0.405 nan 8.280 nan 0.000 0.515 383 Q N 0.576 120.405 119.800 0.048 0.000 2.077 383 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 383 Q C 1.552 177.471 176.000 -0.135 0.000 0.989 383 Q CA 2.258 58.036 55.803 -0.041 0.000 0.853 383 Q CB -0.475 28.231 28.738 -0.055 0.000 0.907 383 Q HN 0.599 nan 8.270 nan 0.000 0.418 384 D N 0.152 120.397 120.400 -0.258 0.000 2.178 384 D HA -0.091 4.549 4.640 0.000 0.000 0.202 384 D C 1.694 177.858 176.300 -0.228 0.000 0.974 384 D CA 1.201 54.954 54.000 -0.412 0.000 0.841 384 D CB -0.107 40.089 40.800 -1.007 0.000 0.953 384 D HN 0.284 nan 8.370 nan 0.000 0.478 385 A N 0.808 123.545 122.820 -0.139 0.000 1.855 385 A HA -0.230 4.090 4.320 0.000 0.000 0.215 385 A C 2.097 179.478 177.584 -0.339 0.000 1.191 385 A CA 1.554 53.478 52.037 -0.188 0.000 0.613 385 A CB -0.731 18.208 19.000 -0.101 0.000 0.829 385 A HN 0.189 nan 8.150 nan 0.000 0.442 386 E N -0.807 119.317 120.200 -0.127 0.000 2.065 386 E HA -0.222 4.128 4.350 0.000 0.000 0.201 386 E C 2.065 178.553 176.600 -0.187 0.000 1.016 386 E CA 2.030 58.376 56.400 -0.090 0.000 0.818 386 E CB -0.219 29.441 29.700 -0.067 0.000 0.749 386 E HN 0.597 nan 8.360 nan 0.000 0.453 387 T N 1.457 115.899 114.554 -0.186 0.000 2.684 387 T HA -0.176 4.174 4.350 0.000 0.000 0.267 387 T C 1.916 176.511 174.700 -0.175 0.000 1.036 387 T CA 1.228 63.216 62.100 -0.187 0.000 1.148 387 T CB -0.238 68.549 68.868 -0.135 0.000 0.863 387 T HN 0.154 nan 8.240 nan 0.000 0.436 388 L N -0.603 120.510 121.223 -0.184 0.000 2.017 388 L HA -0.126 4.214 4.340 0.000 0.000 0.208 388 L C 2.440 179.224 176.870 -0.144 0.000 1.073 388 L CA 1.722 56.457 54.840 -0.175 0.000 0.745 388 L CB -0.644 41.281 42.059 -0.223 0.000 0.894 388 L HN 0.382 nan 8.230 nan 0.000 0.432 389 Y N 0.193 120.423 120.300 -0.116 0.000 2.128 389 Y HA -0.291 4.260 4.550 0.001 0.000 0.284 389 Y C 2.687 178.479 175.900 -0.180 0.000 1.154 389 Y CA 1.073 59.093 58.100 -0.134 0.000 1.149 389 Y CB -0.194 38.168 38.460 -0.163 0.000 0.976 389 Y HN 0.082 nan 8.280 nan 0.000 0.505 390 K N 0.242 120.524 120.400 -0.196 0.000 2.209 390 K HA -0.195 4.125 4.320 0.000 0.000 0.204 390 K C 1.770 178.298 176.600 -0.120 0.000 1.048 390 K CA 1.551 57.533 56.287 -0.510 0.000 0.940 390 K CB -0.137 31.707 32.500 -1.093 0.000 0.729 390 K HN 0.448 nan 8.250 nan 0.000 0.451 391 E N 0.658 120.824 120.200 -0.058 0.000 2.072 391 E HA -0.148 4.203 4.350 0.000 0.000 0.191 391 E C 1.972 178.622 176.600 0.082 0.000 0.985 391 E CA 0.988 57.407 56.400 0.031 0.000 0.801 391 E CB -0.051 29.651 29.700 0.004 0.000 0.750 391 E HN 0.257 nan 8.360 nan 0.000 0.452 392 I N 0.973 121.588 120.570 0.074 0.000 2.179 392 I HA -0.293 3.877 4.170 0.000 0.000 0.242 392 I C 2.293 178.496 176.117 0.144 0.000 1.088 392 I CA 1.079 62.437 61.300 0.096 0.000 1.357 392 I CB -0.236 37.821 38.000 0.094 0.000 1.051 392 I HN 0.106 nan 8.210 nan 0.000 0.409 393 L N -0.203 121.131 121.223 0.185 0.000 2.072 393 L HA -0.147 4.193 4.340 0.000 0.000 0.205 393 L C 2.642 179.712 176.870 0.333 0.000 1.079 393 L CA 1.373 56.376 54.840 0.273 0.000 0.752 393 L CB -0.995 41.284 42.059 0.366 0.000 0.906 393 L HN 0.236 nan 8.230 nan 0.000 0.436 394 T N -0.781 113.999 114.554 0.376 0.000 2.746 394 T HA -0.226 4.124 4.350 0.000 0.000 0.267 394 T C 2.014 176.866 174.700 0.253 0.000 1.039 394 T CA 1.409 63.711 62.100 0.336 0.000 1.142 394 T CB -0.194 68.888 68.868 0.356 0.000 0.866 394 T HN 0.127 nan 8.240 nan 0.000 0.444 395 R N 1.615 122.232 120.500 0.195 0.000 2.083 395 R HA 0.041 4.381 4.340 0.000 0.000 0.237 395 R C 2.403 178.797 176.300 0.158 0.000 1.137 395 R CA 1.738 57.927 56.100 0.149 0.000 0.951 395 R CB -0.914 29.449 30.300 0.106 0.000 0.851 395 R HN 0.361 nan 8.270 nan 0.000 0.434 396 A N -0.403 122.521 122.820 0.174 0.000 1.930 396 A HA -0.176 4.145 4.320 0.000 0.000 0.217 396 A C 2.193 179.909 177.584 0.219 0.000 1.175 396 A CA 1.594 53.728 52.037 0.162 0.000 0.627 396 A CB -0.882 18.209 19.000 0.152 0.000 0.815 396 A HN 0.572 nan 8.150 nan 0.000 0.443 397 H N -0.180 119.006 119.070 0.194 0.000 2.389 397 H HA -0.019 4.538 4.556 0.001 0.000 0.299 397 H C 1.226 176.738 175.328 0.306 0.000 1.081 397 H CA 1.515 57.722 56.048 0.266 0.000 1.345 397 H CB 0.127 29.977 29.762 0.147 0.000 1.393 397 H HN 0.461 nan 8.280 nan 0.000 0.520 398 E N 0.507 120.887 120.200 0.301 0.000 2.511 398 E HA -0.069 4.281 4.350 0.000 0.000 0.196 398 E C 1.783 178.465 176.600 0.136 0.000 1.066 398 E CA 0.144 56.672 56.400 0.214 0.000 0.871 398 E CB 0.379 30.186 29.700 0.178 0.000 0.863 398 E HN 0.459 nan 8.360 nan 0.000 0.520 399 K N 0.604 121.069 120.400 0.109 0.000 2.214 399 K HA -0.040 4.280 4.320 0.000 0.000 0.201 399 K C 1.509 178.091 176.600 -0.029 0.000 1.049 399 K CA 0.461 56.773 56.287 0.042 0.000 0.978 399 K CB 0.429 32.952 32.500 0.039 0.000 0.842 399 K HN -0.142 nan 8.250 nan 0.000 0.474 400 E N -0.356 119.792 120.200 -0.087 0.000 2.112 400 E HA 0.022 4.373 4.350 0.000 0.000 0.190 400 E C 0.123 176.424 176.600 -0.499 0.000 0.979 400 E CA 0.953 57.156 56.400 -0.328 0.000 0.814 400 E CB 0.126 29.535 29.700 -0.485 0.000 0.762 400 E HN 0.078 nan 8.360 nan 0.000 0.460 401 F N -1.441 118.428 119.950 -0.134 0.000 2.476 401 F HA 0.643 5.171 4.527 0.001 0.000 0.358 401 F C 1.422 177.192 175.800 -0.050 0.000 1.091 401 F CA -0.355 57.575 58.000 -0.116 0.000 1.131 401 F CB -0.015 38.860 39.000 -0.209 0.000 1.653 401 F HN -0.084 nan 8.300 nan 0.000 0.518 402 G N -0.836 108.088 108.800 0.206 0.000 3.054 402 G HA2 0.272 4.232 3.960 0.000 0.000 0.201 402 G HA3 0.272 4.232 3.960 0.000 0.000 0.201 402 G C -0.544 174.428 174.900 0.120 0.000 1.694 402 G CA -0.153 45.021 45.100 0.124 0.000 0.742 402 G HN 0.547 nan 8.290 nan 0.000 0.790 403 S N -0.547 115.204 115.700 0.086 0.000 2.579 403 S HA 0.285 4.756 4.470 0.000 0.000 0.275 403 S C 0.158 174.795 174.600 0.061 0.000 1.345 403 S CA -0.272 57.968 58.200 0.065 0.000 1.031 403 S CB 0.984 64.210 63.200 0.044 0.000 0.892 403 S HN 1.014 nan 8.310 nan 0.000 0.529 404 V N 5.465 125.401 119.914 0.038 0.000 2.408 404 V HA 0.305 4.426 4.120 0.000 0.000 0.267 404 V C 0.705 176.793 176.094 -0.010 0.000 1.047 404 V CA -0.384 61.918 62.300 0.004 0.000 0.937 404 V CB 0.369 32.169 31.823 -0.037 0.000 0.999 404 V HN 0.958 nan 8.190 nan 0.000 0.472 405 N N 5.236 123.929 118.700 -0.012 0.000 2.571 405 N HA 0.092 4.833 4.740 0.000 0.000 0.189 405 N C 1.409 176.904 175.510 -0.025 0.000 1.154 405 N CA 1.049 54.093 53.050 -0.010 0.000 0.907 405 N CB 0.782 39.268 38.487 -0.002 0.000 0.977 405 N HN 1.154 nan 8.380 nan 0.000 0.449 406 G N 0.705 109.478 108.800 -0.046 0.000 2.313 406 G HA2 -0.260 3.700 3.960 0.000 0.000 0.215 406 G HA3 -0.260 3.700 3.960 0.000 0.000 0.215 406 G C 0.626 175.477 174.900 -0.082 0.000 1.023 406 G CA 0.325 45.388 45.100 -0.061 0.000 0.626 406 G HN 0.414 nan 8.290 nan 0.000 0.503 407 D N 0.371 120.733 120.400 -0.062 0.000 2.441 407 D HA 0.109 4.749 4.640 0.000 0.000 0.210 407 D C 0.961 177.231 176.300 -0.051 0.000 1.102 407 D CA 0.145 54.113 54.000 -0.054 0.000 0.840 407 D CB -0.117 40.673 40.800 -0.016 0.000 0.990 407 D HN 0.331 nan 8.370 nan 0.000 0.505 408 N N 1.302 119.962 118.700 -0.067 0.000 3.243 408 N HA -0.002 4.738 4.740 0.000 0.000 0.310 408 N C -0.635 174.818 175.510 -0.094 0.000 1.313 408 N CA 0.159 53.164 53.050 -0.074 0.000 1.204 408 N CB -0.020 38.429 38.487 -0.064 0.000 1.483 408 N HN 0.118 nan 8.380 nan 0.000 0.553 409 K N 1.204 121.470 120.400 -0.224 0.000 2.118 409 K HA 0.363 4.683 4.320 0.000 0.000 0.264 409 K C -2.377 173.714 176.600 -0.849 0.000 1.000 409 K CA -1.630 54.348 56.287 -0.515 0.000 0.929 409 K CB 0.852 32.933 32.500 -0.699 0.000 1.021 409 K HN 0.203 nan 8.250 nan 0.000 0.463 410 P HA -0.004 nan 4.420 nan 0.000 0.272 410 P C 0.739 177.689 177.300 -0.583 0.000 1.230 410 P CA -0.323 62.171 63.100 -1.011 0.000 0.788 410 P CB 0.368 31.569 31.700 -0.832 0.000 0.949 411 I N 0.602 121.056 120.570 -0.193 0.000 2.335 411 I HA -0.199 3.972 4.170 0.000 0.000 0.251 411 I C 2.104 178.258 176.117 0.063 0.000 1.129 411 I CA 1.730 63.058 61.300 0.046 0.000 1.402 411 I CB -1.870 36.215 38.000 0.143 0.000 1.069 411 I HN 0.589 nan 8.210 nan 0.000 0.424 412 W N 0.972 122.315 121.300 0.072 0.000 2.467 412 W HA 0.033 4.691 4.660 -0.004 0.000 0.275 412 W C 2.113 178.659 176.519 0.045 0.000 1.239 412 W CA 0.209 57.626 57.345 0.119 0.000 1.266 412 W CB -1.107 28.454 29.460 0.169 0.000 1.112 412 W HN 0.069 nan 8.180 nan 0.000 0.576 413 M N 0.519 119.719 119.600 -0.668 0.000 2.132 413 M HA -0.162 4.318 4.480 0.000 0.000 0.263 413 M C 2.377 178.475 176.300 -0.337 0.000 1.065 413 M CA 1.586 56.529 55.300 -0.594 0.000 1.122 413 M CB -0.761 31.285 32.600 -0.924 0.000 1.365 413 M HN -0.035 nan 8.290 nan 0.000 0.411 414 H N -0.378 118.553 119.070 -0.231 0.000 2.353 414 H HA -0.063 4.495 4.556 0.002 0.000 0.300 414 H C 2.163 177.441 175.328 -0.083 0.000 1.090 414 H CA 1.773 57.739 56.048 -0.137 0.000 1.327 414 H CB -0.367 29.325 29.762 -0.118 0.000 1.383 414 H HN 0.398 nan 8.280 nan 0.000 0.508 415 A N 1.296 124.159 122.820 0.072 0.000 1.865 415 A HA -0.202 4.119 4.320 0.000 0.000 0.217 415 A C 2.324 179.842 177.584 -0.109 0.000 1.191 415 A CA 1.877 53.918 52.037 0.006 0.000 0.623 415 A CB -0.438 18.599 19.000 0.062 0.000 0.826 415 A HN 0.463 nan 8.150 nan 0.000 0.444 416 E N -0.641 119.494 120.200 -0.107 0.000 2.152 416 E HA -0.144 4.206 4.350 0.000 0.000 0.192 416 E C 1.962 178.512 176.600 -0.084 0.000 0.983 416 E CA 0.998 57.317 56.400 -0.135 0.000 0.818 416 E CB -0.124 29.562 29.700 -0.024 0.000 0.758 416 E HN 0.710 nan 8.360 nan 0.000 0.467 417 E N 0.453 120.613 120.200 -0.068 0.000 2.208 417 E HA -0.098 4.252 4.350 0.000 0.000 0.193 417 E C 2.017 178.595 176.600 -0.037 0.000 0.988 417 E CA 0.396 56.761 56.400 -0.058 0.000 0.828 417 E CB 0.139 29.791 29.700 -0.081 0.000 0.763 417 E HN 0.131 nan 8.360 nan 0.000 0.478 418 R N 0.518 121.001 120.500 -0.028 0.000 2.119 418 R HA -0.030 4.310 4.340 0.000 0.000 0.222 418 R C 1.932 178.213 176.300 -0.032 0.000 1.088 418 R CA 0.491 56.581 56.100 -0.017 0.000 0.984 418 R CB 0.070 30.370 30.300 0.001 0.000 0.884 418 R HN 0.095 nan 8.270 nan 0.000 0.447 419 E N 0.847 121.011 120.200 -0.061 0.000 2.204 419 E HA -0.183 4.167 4.350 0.000 0.000 0.194 419 E C 1.624 178.194 176.600 -0.049 0.000 0.989 419 E CA 0.934 57.293 56.400 -0.069 0.000 0.824 419 E CB 0.230 29.857 29.700 -0.121 0.000 0.756 419 E HN 0.249 nan 8.360 nan 0.000 0.477 420 E N 0.499 120.673 120.200 -0.044 0.000 2.072 420 E HA -0.094 4.256 4.350 0.000 0.000 0.191 420 E C 1.514 178.100 176.600 -0.024 0.000 0.985 420 E CA 1.471 57.852 56.400 -0.032 0.000 0.801 420 E CB 0.031 29.712 29.700 -0.031 0.000 0.750 420 E HN 0.101 nan 8.360 nan 0.000 0.452 421 S N 0.032 115.720 115.700 -0.021 0.000 2.582 421 S HA 0.074 4.544 4.470 0.000 0.000 0.234 421 S C -0.011 174.583 174.600 -0.011 0.000 0.961 421 S CA 0.061 58.252 58.200 -0.014 0.000 0.953 421 S CB -0.548 62.645 63.200 -0.012 0.000 0.800 421 S HN 0.373 nan 8.310 nan 0.000 0.471 422 K N 0.215 120.606 120.400 -0.014 0.000 3.177 422 K HA -0.263 4.058 4.320 0.000 0.000 0.266 422 K C -0.874 175.726 176.600 -0.000 0.000 0.937 422 K CA 1.146 57.428 56.287 -0.009 0.000 0.702 422 K CB -2.420 30.075 32.500 -0.008 0.000 1.365 422 K HN 0.430 nan 8.250 nan 0.000 0.466 423 D N 1.933 122.333 120.400 0.001 0.000 2.349 423 D HA 0.016 4.657 4.640 0.000 0.000 0.266 423 D C -0.005 176.305 176.300 0.017 0.000 1.293 423 D CA -0.005 53.998 54.000 0.006 0.000 0.926 423 D CB 0.793 41.595 40.800 0.004 0.000 1.090 423 D HN 0.365 nan 8.370 nan 0.000 0.502 424 K N 4.760 125.169 120.400 0.016 0.000 2.737 424 K HA 0.095 4.416 4.320 0.000 0.000 0.251 424 K C -0.341 176.265 176.600 0.010 0.000 1.280 424 K CA -0.304 55.996 56.287 0.021 0.000 1.219 424 K CB -0.069 32.441 32.500 0.016 0.000 1.587 424 K HN 0.399 nan 8.250 nan 0.000 0.279 425 R N 1.576 122.082 120.500 0.011 0.000 2.522 425 R HA 0.098 4.438 4.340 0.000 0.000 0.273 425 R C -0.044 176.256 176.300 -0.000 0.000 1.133 425 R CA -0.490 55.609 56.100 -0.002 0.000 0.969 425 R CB 0.801 31.099 30.300 -0.004 0.000 1.235 425 R HN 0.407 nan 8.270 nan 0.000 0.433 426 R N 1.447 121.938 120.500 -0.014 0.000 2.250 426 R HA 0.345 4.685 4.340 0.000 0.000 0.194 426 R C -0.558 175.731 176.300 -0.018 0.000 0.927 426 R CA 0.757 56.849 56.100 -0.012 0.000 1.052 426 R CB 0.433 30.716 30.300 -0.029 0.000 1.055 426 R HN 0.494 nan 8.270 nan 0.000 0.537 441 C N 1.163 120.512 119.300 0.081 0.000 2.396 441 C HA -0.109 4.351 4.460 0.000 0.000 0.281 441 C C 2.497 177.540 174.990 0.089 0.000 1.208 441 C CA 1.832 60.894 59.018 0.073 0.000 1.754 441 C CB -1.096 26.671 27.740 0.045 0.000 2.044 441 C HN 0.677 nan 8.230 nan 0.000 0.449 442 K N 0.182 120.634 120.400 0.087 0.000 2.184 442 K HA -0.214 4.106 4.320 0.000 0.000 0.210 442 K C 0.610 177.242 176.600 0.053 0.000 1.048 442 K CA 1.064 57.386 56.287 0.057 0.000 0.931 442 K CB -0.716 31.806 32.500 0.037 0.000 0.718 442 K HN 0.428 nan 8.250 nan 0.000 0.465 443 V N 2.723 122.691 119.914 0.090 0.000 2.555 443 V HA -0.112 4.008 4.120 0.000 0.000 0.299 443 V C 0.216 176.346 176.094 0.061 0.000 1.012 443 V CA 0.750 63.101 62.300 0.085 0.000 1.180 443 V CB 0.022 31.930 31.823 0.141 0.000 0.887 443 V HN 0.203 nan 8.190 nan 0.000 0.476 444 D N 3.341 123.764 120.400 0.038 0.000 2.788 444 D HA 0.581 5.221 4.640 0.000 0.000 0.247 444 D C -0.924 175.389 176.300 0.021 0.000 1.236 444 D CA 0.003 54.020 54.000 0.027 0.000 0.898 444 D CB 2.067 42.877 40.800 0.016 0.000 1.401 444 D HN 0.610 nan 8.370 nan 0.000 0.549 445 S N 3.479 119.191 115.700 0.020 0.000 2.579 445 S HA 0.301 4.771 4.470 0.000 0.000 0.290 445 S C -2.333 172.273 174.600 0.010 0.000 1.123 445 S CA -0.812 57.395 58.200 0.013 0.000 0.894 445 S CB 1.719 64.927 63.200 0.014 0.000 1.095 445 S HN 0.204 nan 8.310 nan 0.000 0.450 446 P HA -0.033 nan 4.420 nan 0.000 0.219 446 P C 1.152 178.452 177.300 -0.001 0.000 1.146 446 P CA 1.309 64.410 63.100 0.001 0.000 0.808 446 P CB -0.198 31.501 31.700 -0.002 0.000 0.779 447 T N -0.598 113.955 114.554 -0.002 0.000 2.894 447 T HA -0.005 4.346 4.350 0.000 0.000 0.258 447 T C 1.996 176.702 174.700 0.009 0.000 1.043 447 T CA 0.676 62.775 62.100 -0.003 0.000 1.141 447 T CB -0.748 68.112 68.868 -0.012 0.000 0.873 447 T HN -0.108 nan 8.240 nan 0.000 0.449 448 V N 2.446 122.372 119.914 0.019 0.000 2.358 448 V HA -0.148 3.973 4.120 0.000 0.000 0.246 448 V C 2.439 178.547 176.094 0.024 0.000 1.047 448 V CA 1.434 63.755 62.300 0.035 0.000 1.035 448 V CB -0.690 31.165 31.823 0.053 0.000 0.658 448 V HN 0.380 nan 8.190 nan 0.000 0.452 449 N N 0.284 118.995 118.700 0.017 0.000 2.061 449 N HA -0.168 4.572 4.740 0.000 0.000 0.193 449 N C 1.906 177.408 175.510 -0.014 0.000 1.030 449 N CA 2.114 55.169 53.050 0.008 0.000 0.856 449 N CB -0.700 37.792 38.487 0.009 0.000 1.023 449 N HN 0.463 nan 8.380 nan 0.000 0.424 450 T N -0.211 114.332 114.554 -0.018 0.000 2.684 450 T HA -0.115 4.235 4.350 0.000 0.000 0.267 450 T C 1.859 176.506 174.700 -0.088 0.000 1.036 450 T CA 1.784 63.861 62.100 -0.038 0.000 1.148 450 T CB -0.695 68.162 68.868 -0.018 0.000 0.863 450 T HN 0.321 nan 8.240 nan 0.000 0.436 451 T N 2.449 116.966 114.554 -0.062 0.000 2.684 451 T HA 0.007 4.358 4.350 0.000 0.000 0.267 451 T C 2.003 176.575 174.700 -0.213 0.000 1.036 451 T CA 0.914 62.943 62.100 -0.118 0.000 1.148 451 T CB -0.526 68.362 68.868 0.034 0.000 0.863 451 T HN 0.235 nan 8.240 nan 0.000 0.436 452 L N 0.443 121.616 121.223 -0.084 0.000 2.042 452 L HA -0.128 4.212 4.340 0.000 0.000 0.210 452 L C 2.886 179.700 176.870 -0.094 0.000 1.076 452 L CA 1.480 56.291 54.840 -0.048 0.000 0.749 452 L CB -0.423 41.648 42.059 0.020 0.000 0.893 452 L HN 0.208 nan 8.230 nan 0.000 0.432 453 R N -1.209 119.228 120.500 -0.105 0.000 2.153 453 R HA -0.009 4.331 4.340 0.000 0.000 0.218 453 R C 2.379 178.570 176.300 -0.182 0.000 1.072 453 R CA 1.104 57.146 56.100 -0.095 0.000 0.990 453 R CB -0.260 30.008 30.300 -0.054 0.000 0.889 453 R HN 0.246 nan 8.270 nan 0.000 0.452 454 S N 1.503 117.006 115.700 -0.328 0.000 2.371 454 S HA -0.072 4.399 4.470 0.000 0.000 0.224 454 S C 1.795 175.984 174.600 -0.685 0.000 1.029 454 S CA 0.652 58.553 58.200 -0.497 0.000 0.978 454 S CB -0.140 62.661 63.200 -0.665 0.000 0.833 454 S HN 0.115 nan 8.310 nan 0.000 0.466 455 L N 2.274 122.980 121.223 -0.862 0.000 2.131 455 L HA 0.065 4.405 4.340 0.000 0.000 0.210 455 L C 2.170 178.736 176.870 -0.507 0.000 1.092 455 L CA 1.729 56.179 54.840 -0.650 0.000 0.759 455 L CB -1.314 40.453 42.059 -0.487 0.000 0.903 455 L HN 0.316 nan 8.230 nan 0.000 0.435 456 G N -1.225 107.425 108.800 -0.250 0.000 2.432 456 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 456 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 456 G C 1.586 176.461 174.900 -0.042 0.000 1.135 456 G CA 0.708 45.785 45.100 -0.039 0.000 0.767 456 G HN 0.601 nan 8.290 nan 0.000 0.550 457 A N 0.424 123.186 122.820 -0.096 0.000 1.898 457 A HA 0.172 4.492 4.320 0.000 0.000 0.216 457 A C 2.380 179.945 177.584 -0.031 0.000 1.181 457 A CA 0.997 53.007 52.037 -0.045 0.000 0.620 457 A CB -0.393 18.584 19.000 -0.040 0.000 0.819 457 A HN 0.343 nan 8.150 nan 0.000 0.442 458 L N -1.638 119.535 121.223 -0.084 0.000 2.012 458 L HA -0.252 4.089 4.340 0.000 0.000 0.210 458 L C 2.595 179.447 176.870 -0.030 0.000 1.073 458 L CA 1.818 56.620 54.840 -0.062 0.000 0.748 458 L CB -0.527 41.468 42.059 -0.108 0.000 0.891 458 L HN 0.583 nan 8.230 nan 0.000 0.431 459 Y N -0.660 119.631 120.300 -0.015 0.000 2.274 459 Y HA -0.266 4.283 4.550 -0.002 0.000 0.290 459 Y C 2.806 178.672 175.900 -0.057 0.000 1.145 459 Y CA 0.531 58.612 58.100 -0.032 0.000 1.203 459 Y CB -0.128 38.316 38.460 -0.027 0.000 0.984 459 Y HN 0.139 nan 8.280 nan 0.000 0.533 460 R N 0.102 120.657 120.500 0.091 0.000 2.070 460 R HA -0.202 4.139 4.340 0.000 0.000 0.233 460 R C 2.428 178.728 176.300 0.000 0.000 1.137 460 R CA 1.555 57.666 56.100 0.019 0.000 0.945 460 R CB -0.400 29.903 30.300 0.004 0.000 0.845 460 R HN 0.298 nan 8.270 nan 0.000 0.430 461 R N 1.419 121.911 120.500 -0.012 0.000 2.091 461 R HA -0.190 4.150 4.340 0.000 0.000 0.238 461 R C 1.767 178.026 176.300 -0.068 0.000 1.136 461 R CA 1.831 57.898 56.100 -0.055 0.000 0.959 461 R CB -0.125 30.111 30.300 -0.106 0.000 0.856 461 R HN 0.357 nan 8.270 nan 0.000 0.437 462 Q N -0.771 119.003 119.800 -0.042 0.000 2.500 462 Q HA 0.022 4.362 4.340 0.000 0.000 0.213 462 Q C 0.817 176.809 176.000 -0.014 0.000 0.974 462 Q CA 0.646 56.433 55.803 -0.027 0.000 0.918 462 Q CB 0.276 29.038 28.738 0.041 0.000 0.980 462 Q HN 0.726 nan 8.270 nan 0.000 0.505 463 G N 1.640 110.432 108.800 -0.014 0.000 2.147 463 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 463 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 463 G C -0.066 174.815 174.900 -0.032 0.000 1.005 463 G CA 0.026 45.113 45.100 -0.023 0.000 0.713 463 G HN 0.257 nan 8.290 nan 0.000 0.515 464 K N 0.284 120.668 120.400 -0.026 0.000 2.559 464 K HA 0.427 4.747 4.320 0.000 0.000 0.236 464 K C 1.440 177.972 176.600 -0.113 0.000 1.185 464 K CA -0.703 55.538 56.287 -0.076 0.000 1.157 464 K CB 0.371 32.796 32.500 -0.125 0.000 1.782 464 K HN 0.142 nan 8.250 nan 0.000 0.419 465 L N 1.051 122.192 121.223 -0.137 0.000 2.046 465 L HA -0.212 4.128 4.340 0.000 0.000 0.208 465 L C 2.170 178.778 176.870 -0.437 0.000 1.077 465 L CA 1.712 56.379 54.840 -0.288 0.000 0.747 465 L CB -0.215 41.712 42.059 -0.220 0.000 0.896 465 L HN 0.412 nan 8.230 nan 0.000 0.432 466 E N -0.370 119.722 120.200 -0.180 0.000 2.110 466 E HA -0.166 4.185 4.350 0.000 0.000 0.193 466 E C 2.336 178.900 176.600 -0.060 0.000 0.988 466 E CA 1.283 57.657 56.400 -0.043 0.000 0.804 466 E CB -0.389 29.313 29.700 0.003 0.000 0.745 466 E HN 0.474 nan 8.360 nan 0.000 0.458 467 A N 1.673 124.398 122.820 -0.158 0.000 1.877 467 A HA -0.125 4.195 4.320 0.000 0.000 0.216 467 A C 2.473 180.034 177.584 -0.038 0.000 1.186 467 A CA 2.302 54.195 52.037 -0.239 0.000 0.620 467 A CB -0.764 17.815 19.000 -0.702 0.000 0.822 467 A HN 0.275 nan 8.150 nan 0.000 0.443 468 A N -0.929 121.893 122.820 0.003 0.000 1.917 468 A HA -0.259 4.061 4.320 0.000 0.000 0.219 468 A C 2.049 179.684 177.584 0.085 0.000 1.182 468 A CA 1.980 54.074 52.037 0.094 0.000 0.633 468 A CB -1.006 17.976 19.000 -0.029 0.000 0.819 468 A HN 0.653 nan 8.150 nan 0.000 0.448 469 H N -0.013 119.091 119.070 0.058 0.000 2.353 469 H HA -0.081 4.476 4.556 0.001 0.000 0.300 469 H C 2.388 177.740 175.328 0.041 0.000 1.090 469 H CA 1.853 57.924 56.048 0.038 0.000 1.327 469 H CB -1.050 28.723 29.762 0.019 0.000 1.383 469 H HN 0.511 nan 8.280 nan 0.000 0.508 470 T N 1.668 116.320 114.554 0.164 0.000 2.652 470 T HA -0.105 4.245 4.350 0.000 0.000 0.267 470 T C 2.435 177.205 174.700 0.117 0.000 1.039 470 T CA 1.209 63.376 62.100 0.111 0.000 1.153 470 T CB -0.421 68.500 68.868 0.088 0.000 0.863 470 T HN 0.201 nan 8.240 nan 0.000 0.428 471 L N 0.360 121.672 121.223 0.149 0.000 2.156 471 L HA -0.005 4.335 4.340 0.000 0.000 0.208 471 L C 2.700 179.630 176.870 0.101 0.000 1.095 471 L CA 1.279 56.203 54.840 0.141 0.000 0.770 471 L CB -0.578 41.590 42.059 0.181 0.000 0.914 471 L HN 0.309 nan 8.230 nan 0.000 0.439 472 E N 0.208 120.474 120.200 0.110 0.000 2.072 472 E HA -0.184 4.167 4.350 0.000 0.000 0.190 472 E C 1.672 178.316 176.600 0.073 0.000 0.982 472 E CA 1.109 57.563 56.400 0.090 0.000 0.803 472 E CB 0.101 29.873 29.700 0.120 0.000 0.755 472 E HN 0.392 nan 8.360 nan 0.000 0.453 473 D N -0.034 120.413 120.400 0.078 0.000 2.219 473 D HA -0.125 4.515 4.640 0.000 0.000 0.205 473 D C 1.872 178.196 176.300 0.039 0.000 0.970 473 D CA 0.486 54.513 54.000 0.045 0.000 0.851 473 D CB -0.335 40.484 40.800 0.032 0.000 0.943 473 D HN 0.199 nan 8.370 nan 0.000 0.488 474 C N 0.827 120.158 119.300 0.052 0.000 2.457 474 C HA 0.118 4.578 4.460 0.000 0.000 0.278 474 C C 2.826 177.844 174.990 0.046 0.000 1.309 474 C CA 1.115 60.163 59.018 0.050 0.000 1.735 474 C CB -0.914 26.867 27.740 0.068 0.000 1.992 474 C HN 0.313 nan 8.230 nan 0.000 0.493 475 A N -0.132 122.715 122.820 0.045 0.000 1.898 475 A HA -0.082 4.239 4.320 0.000 0.000 0.216 475 A C 2.401 180.000 177.584 0.026 0.000 1.181 475 A CA 2.185 54.242 52.037 0.033 0.000 0.620 475 A CB -0.991 18.024 19.000 0.026 0.000 0.819 475 A HN 0.599 nan 8.150 nan 0.000 0.442 476 S N -0.584 115.131 115.700 0.026 0.000 2.399 476 S HA -0.130 4.340 4.470 0.000 0.000 0.231 476 S C 1.955 176.564 174.600 0.016 0.000 1.022 476 S CA 1.298 59.509 58.200 0.018 0.000 0.983 476 S CB -0.266 62.944 63.200 0.016 0.000 0.803 476 S HN 0.608 nan 8.310 nan 0.000 0.480 477 R N 1.113 121.624 120.500 0.018 0.000 2.280 477 R HA 0.136 4.477 4.340 0.000 0.000 0.207 477 R C 0.711 177.021 176.300 0.017 0.000 1.043 477 R CA 0.686 56.795 56.100 0.016 0.000 1.006 477 R CB -0.078 30.232 30.300 0.017 0.000 0.885 477 R HN 0.283 nan 8.270 nan 0.000 0.467 478 N N 0.125 118.836 118.700 0.020 0.000 2.236 478 N HA -0.008 4.732 4.740 0.000 0.000 0.196 478 N C 0.507 176.025 175.510 0.014 0.000 1.114 478 N CA -0.019 53.042 53.050 0.019 0.000 0.859 478 N CB 0.217 38.719 38.487 0.025 0.000 0.982 478 N HN 0.113 nan 8.380 nan 0.000 0.493 479 R N 0.000 120.507 120.500 0.013 0.000 2.786 479 R HA 0.000 4.340 4.340 0.000 0.000 0.208 479 R CA 0.000 56.106 56.100 0.010 0.000 0.921 479 R CB 0.000 30.306 30.300 0.009 0.000 0.687 479 R HN 0.000 nan 8.270 nan 0.000 0.535