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 2wax_1_C DATA FIRST_RESID 296 DATA SEQUENCE KGVTQYYAYV TERQKVHCLN TLFSRLQINQ SIIFCNSSQR VELLAKKISQ DATA SEQUENCE LGYSCFYIHA KMRQEHRNRV FHDFRNGLCR NLVCTDLFTR GIDIQAVNVV DATA SEQUENCE INFDFPKLAE TYLHRIGXSG RFGHLGLAIN LITYDDRFNL KSIEEQLGTE DATA SEQUENCE IKPIPSNIDK SLYVAE 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 296 K HA 0.000 nan 4.320 nan 0.000 0.191 296 K C 0.000 176.605 176.600 0.008 0.000 0.988 296 K CA 0.000 56.300 56.287 0.021 0.000 0.838 296 K CB 0.000 32.523 32.500 0.039 0.000 1.064 297 G N 0.899 109.684 108.800 -0.026 0.000 2.308 297 G HA2 0.190 4.143 3.960 -0.012 0.000 0.288 297 G HA3 0.190 4.143 3.960 -0.012 0.000 0.288 297 G C -1.433 173.406 174.900 -0.102 0.000 1.722 297 G CA -0.983 44.078 45.100 -0.065 0.000 0.924 297 G HN 0.275 nan 8.290 nan 0.000 0.732 298 V N 1.512 121.326 119.914 -0.167 0.000 2.572 298 V HA 0.400 4.512 4.120 -0.012 0.000 0.291 298 V C 0.976 177.001 176.094 -0.115 0.000 1.039 298 V CA 0.157 62.367 62.300 -0.150 0.000 1.055 298 V CB 1.305 33.023 31.823 -0.176 0.000 0.969 298 V HN 0.793 nan 8.190 nan 0.000 0.482 299 T N 6.179 120.648 114.554 -0.141 0.000 2.780 299 T HA 0.367 4.709 4.350 -0.012 0.000 0.294 299 T C -0.196 174.268 174.700 -0.393 0.000 0.949 299 T CA -0.297 61.639 62.100 -0.273 0.000 1.074 299 T CB 0.541 69.226 68.868 -0.304 0.000 0.910 299 T HN 0.729 nan 8.240 nan 0.000 0.501 300 Q N 2.485 122.054 119.800 -0.386 0.000 2.333 300 Q HA 0.521 4.854 4.340 -0.012 0.000 0.268 300 Q C -1.393 174.473 176.000 -0.224 0.000 1.007 300 Q CA -0.760 54.926 55.803 -0.194 0.000 0.810 300 Q CB 1.616 30.382 28.738 0.046 0.000 1.264 300 Q HN 0.589 nan 8.270 nan 0.000 0.452 301 Y N 0.928 121.292 120.300 0.107 0.000 2.576 301 Y HA 0.494 5.036 4.550 -0.013 0.000 0.346 301 Y C -0.745 175.241 175.900 0.144 0.000 1.018 301 Y CA -1.494 56.644 58.100 0.062 0.000 1.050 301 Y CB 1.390 39.829 38.460 -0.035 0.000 1.280 301 Y HN 0.553 nan 8.280 nan 0.000 0.474 302 Y N -0.322 120.099 120.300 0.201 0.000 2.499 302 Y HA 0.966 5.509 4.550 -0.012 0.000 0.347 302 Y C -1.179 174.757 175.900 0.060 0.000 0.987 302 Y CA -1.818 56.342 58.100 0.099 0.000 1.044 302 Y CB 1.310 39.781 38.460 0.018 0.000 1.245 302 Y HN 0.724 nan 8.280 nan 0.000 0.461 303 A N 3.352 126.221 122.820 0.080 0.000 2.337 303 A HA 0.558 4.871 4.320 -0.012 0.000 0.329 303 A C -2.083 175.609 177.584 0.180 0.000 1.146 303 A CA -0.747 51.290 52.037 0.001 0.000 0.800 303 A CB 0.578 19.555 19.000 -0.039 0.000 1.220 303 A HN 0.855 nan 8.150 nan 0.000 0.472 304 Y N 2.495 122.831 120.300 0.060 0.000 2.320 304 Y HA 0.509 5.052 4.550 -0.012 0.000 0.334 304 Y C -0.024 175.882 175.900 0.009 0.000 1.055 304 Y CA 0.067 58.218 58.100 0.084 0.000 1.143 304 Y CB 1.283 39.817 38.460 0.123 0.000 1.193 304 Y HN 0.855 nan 8.280 nan 0.000 0.477 305 V N 1.875 121.394 119.914 -0.658 0.000 3.188 305 V HA 0.688 4.800 4.120 -0.012 0.000 0.305 305 V C -0.440 175.338 176.094 -0.527 0.000 1.232 305 V CA -0.589 61.461 62.300 -0.417 0.000 1.043 305 V CB 1.336 33.008 31.823 -0.250 0.000 1.068 305 V HN 0.837 nan 8.190 nan 0.000 0.439 306 T N -1.437 112.954 114.554 -0.272 0.000 2.918 306 T HA 0.449 4.792 4.350 -0.012 0.000 0.283 306 T C 0.787 175.401 174.700 -0.144 0.000 1.001 306 T CA -0.156 61.834 62.100 -0.182 0.000 1.041 306 T CB 1.477 70.295 68.868 -0.082 0.000 1.028 306 T HN 0.789 nan 8.240 nan 0.000 0.511 307 E N 0.537 120.673 120.200 -0.106 0.000 2.147 307 E HA -0.223 4.120 4.350 -0.012 0.000 0.199 307 E C 2.059 178.640 176.600 -0.032 0.000 1.005 307 E CA 1.181 57.534 56.400 -0.079 0.000 0.810 307 E CB -0.215 29.466 29.700 -0.033 0.000 0.736 307 E HN 0.725 nan 8.360 nan 0.000 0.460 308 R N 0.848 121.339 120.500 -0.014 0.000 2.148 308 R HA -0.125 4.207 4.340 -0.012 0.000 0.227 308 R C 1.821 178.138 176.300 0.029 0.000 1.103 308 R CA 1.171 57.280 56.100 0.016 0.000 0.983 308 R CB 0.069 30.378 30.300 0.016 0.000 0.874 308 R HN 0.199 nan 8.270 nan 0.000 0.451 309 Q N -0.406 119.395 119.800 0.002 0.000 2.424 309 Q HA 0.001 4.334 4.340 -0.012 0.000 0.204 309 Q C 1.543 177.559 176.000 0.025 0.000 0.933 309 Q CA 0.532 56.354 55.803 0.031 0.000 0.929 309 Q CB 0.439 29.174 28.738 -0.005 0.000 1.037 309 Q HN 0.285 nan 8.270 nan 0.000 0.511 310 K N 0.038 120.420 120.400 -0.029 0.000 2.057 310 K HA -0.129 4.184 4.320 -0.012 0.000 0.207 310 K C 1.940 178.620 176.600 0.133 0.000 1.049 310 K CA 1.337 57.575 56.287 -0.081 0.000 0.931 310 K CB -0.036 32.217 32.500 -0.413 0.000 0.714 310 K HN 0.022 nan 8.250 nan 0.000 0.440 311 V N 0.870 120.923 119.914 0.231 0.000 2.358 311 V HA -0.265 3.847 4.120 -0.012 0.000 0.246 311 V C 2.253 178.484 176.094 0.229 0.000 1.047 311 V CA 1.769 64.228 62.300 0.265 0.000 1.035 311 V CB -0.625 31.330 31.823 0.220 0.000 0.658 311 V HN 0.439 nan 8.190 nan 0.000 0.452 312 H N -1.205 117.912 119.070 0.078 0.000 2.319 312 H HA -0.272 4.276 4.556 -0.012 0.000 0.299 312 H C 2.536 177.885 175.328 0.034 0.000 1.092 312 H CA 1.903 57.986 56.048 0.057 0.000 1.302 312 H CB 0.008 29.792 29.762 0.037 0.000 1.373 312 H HN 0.513 nan 8.280 nan 0.000 0.497 313 C N 0.633 119.910 119.300 -0.039 0.000 2.388 313 C HA -0.203 4.250 4.460 -0.012 0.000 0.277 313 C C 2.855 177.792 174.990 -0.089 0.000 1.210 313 C CA 1.423 60.369 59.018 -0.120 0.000 1.743 313 C CB -1.395 26.288 27.740 -0.096 0.000 2.047 313 C HN 0.671 nan 8.230 nan 0.000 0.458 314 L N 1.905 123.107 121.223 -0.035 0.000 2.012 314 L HA -0.115 4.218 4.340 -0.012 0.000 0.210 314 L C 2.198 178.928 176.870 -0.234 0.000 1.073 314 L CA 2.623 57.366 54.840 -0.162 0.000 0.748 314 L CB -1.268 40.774 42.059 -0.029 0.000 0.891 314 L HN 0.508 nan 8.230 nan 0.000 0.431 315 N N -1.133 117.592 118.700 0.043 0.000 2.061 315 N HA -0.215 4.518 4.740 -0.012 0.000 0.193 315 N C 1.671 177.267 175.510 0.142 0.000 1.030 315 N CA 2.262 55.440 53.050 0.214 0.000 0.856 315 N CB -0.399 38.267 38.487 0.298 0.000 1.023 315 N HN 0.467 nan 8.380 nan 0.000 0.424 316 T N 0.685 115.269 114.554 0.049 0.000 2.867 316 T HA -0.017 4.326 4.350 -0.012 0.000 0.268 316 T C 1.887 176.569 174.700 -0.031 0.000 1.057 316 T CA 0.801 62.907 62.100 0.011 0.000 1.136 316 T CB -0.145 68.682 68.868 -0.067 0.000 0.874 316 T HN 0.183 nan 8.240 nan 0.000 0.466 317 L N -0.363 120.789 121.223 -0.119 0.000 2.027 317 L HA -0.000 4.333 4.340 -0.012 0.000 0.206 317 L C 2.339 179.155 176.870 -0.090 0.000 1.074 317 L CA 1.140 55.892 54.840 -0.146 0.000 0.745 317 L CB -0.657 41.261 42.059 -0.236 0.000 0.898 317 L HN 0.158 nan 8.230 nan 0.000 0.433 318 F N 0.888 120.749 119.950 -0.149 0.000 2.091 318 F HA -0.277 4.242 4.527 -0.014 0.000 0.299 318 F C 3.046 178.718 175.800 -0.212 0.000 1.103 318 F CA 1.631 59.431 58.000 -0.333 0.000 1.228 318 F CB -1.190 37.323 39.000 -0.812 0.000 0.984 318 F HN 0.194 nan 8.300 nan 0.000 0.477 319 S N -0.570 115.210 115.700 0.133 0.000 2.461 319 S HA -0.017 4.446 4.470 -0.012 0.000 0.228 319 S C 1.752 176.416 174.600 0.107 0.000 1.005 319 S CA 0.358 58.651 58.200 0.154 0.000 0.942 319 S CB -0.081 63.240 63.200 0.202 0.000 0.776 319 S HN 0.269 nan 8.310 nan 0.000 0.514 320 R N 0.248 120.795 120.500 0.077 0.000 2.404 320 R HA 0.454 4.787 4.340 -0.012 0.000 0.237 320 R C -0.239 176.114 176.300 0.088 0.000 0.907 320 R CA -0.016 56.124 56.100 0.067 0.000 1.063 320 R CB 0.055 30.376 30.300 0.036 0.000 1.134 320 R HN 0.405 nan 8.270 nan 0.000 0.529 321 L N 1.596 122.877 121.223 0.097 0.000 2.295 321 L HA 0.329 4.661 4.340 -0.012 0.000 0.285 321 L C 0.659 177.663 176.870 0.223 0.000 1.035 321 L CA -0.454 54.480 54.840 0.156 0.000 0.806 321 L CB 1.829 43.927 42.059 0.065 0.000 1.214 321 L HN -0.115 nan 8.230 nan 0.000 0.426 322 Q N 3.660 123.662 119.800 0.336 0.000 3.159 322 Q HA 0.230 4.563 4.340 -0.012 0.000 0.280 322 Q C -0.323 175.826 176.000 0.248 0.000 1.403 322 Q CA -0.266 55.663 55.803 0.210 0.000 0.957 322 Q CB -0.190 28.585 28.738 0.062 0.000 1.729 322 Q HN 0.513 nan 8.270 nan 0.000 0.551 323 I N 2.166 122.867 120.570 0.218 0.000 2.618 323 I HA -0.097 4.066 4.170 -0.012 0.000 0.284 323 I C 1.256 177.440 176.117 0.112 0.000 1.146 323 I CA -0.303 61.109 61.300 0.187 0.000 1.425 323 I CB 0.426 38.525 38.000 0.165 0.000 1.383 323 I HN 0.554 nan 8.210 nan 0.000 0.562 324 N N 5.209 123.967 118.700 0.098 0.000 2.236 324 N HA 0.020 4.752 4.740 -0.012 0.000 0.195 324 N C 0.097 175.624 175.510 0.028 0.000 1.048 324 N CA 1.147 54.220 53.050 0.039 0.000 0.927 324 N CB 0.294 38.793 38.487 0.020 0.000 1.112 324 N HN 0.574 nan 8.380 nan 0.000 0.482 325 Q N -0.422 119.396 119.800 0.029 0.000 2.301 325 Q HA 0.467 4.800 4.340 -0.012 0.000 0.267 325 Q C -0.992 175.108 176.000 0.166 0.000 1.035 325 Q CA -0.805 55.036 55.803 0.063 0.000 0.856 325 Q CB 1.976 30.669 28.738 -0.075 0.000 1.337 325 Q HN 0.473 nan 8.270 nan 0.000 0.450 326 S N 1.204 117.050 115.700 0.243 0.000 2.542 326 S HA 0.708 5.171 4.470 -0.012 0.000 0.293 326 S C -0.674 174.044 174.600 0.198 0.000 1.089 326 S CA -0.764 57.565 58.200 0.216 0.000 0.961 326 S CB 1.027 64.347 63.200 0.200 0.000 1.062 326 S HN 0.524 nan 8.310 nan 0.000 0.483 327 I N 2.095 122.727 120.570 0.102 0.000 2.404 327 I HA 0.455 4.618 4.170 -0.012 0.000 0.293 327 I C -1.083 174.982 176.117 -0.088 0.000 0.992 327 I CA -0.992 60.254 61.300 -0.089 0.000 1.149 327 I CB 1.658 39.566 38.000 -0.154 0.000 1.315 327 I HN 0.597 nan 8.210 nan 0.000 0.446 328 I N 5.905 126.368 120.570 -0.178 0.000 2.382 328 I HA 0.330 4.493 4.170 -0.012 0.000 0.286 328 I C -0.825 175.194 176.117 -0.163 0.000 1.002 328 I CA -0.208 61.055 61.300 -0.062 0.000 1.135 328 I CB 0.946 38.946 38.000 -0.001 0.000 1.288 328 I HN 0.261 nan 8.210 nan 0.000 0.448 329 F N 4.870 124.890 119.950 0.117 0.000 2.410 329 F HA 0.482 5.001 4.527 -0.013 0.000 0.349 329 F C 0.397 176.298 175.800 0.168 0.000 1.117 329 F CA -0.263 57.813 58.000 0.126 0.000 1.104 329 F CB 1.032 40.093 39.000 0.101 0.000 1.122 329 F HN 0.416 nan 8.300 nan 0.000 0.483 330 C N 2.255 121.742 119.300 0.312 0.000 2.407 330 C HA 0.326 4.779 4.460 -0.012 0.000 0.366 330 C C 1.333 176.465 174.990 0.236 0.000 1.213 330 C CA -0.712 58.474 59.018 0.280 0.000 2.011 330 C CB 1.659 29.506 27.740 0.178 0.000 2.306 330 C HN 0.779 nan 8.230 nan 0.000 0.527 331 N N 0.336 119.149 118.700 0.188 0.000 2.299 331 N HA 0.060 4.793 4.740 -0.012 0.000 0.187 331 N C 0.092 175.659 175.510 0.094 0.000 1.099 331 N CA 0.304 53.433 53.050 0.131 0.000 0.867 331 N CB 0.219 38.771 38.487 0.110 0.000 0.974 331 N HN 0.823 nan 8.380 nan 0.000 0.477 332 S N -2.321 113.430 115.700 0.085 0.000 2.588 332 S HA 0.452 4.915 4.470 -0.012 0.000 0.275 332 S C 0.846 175.445 174.600 -0.002 0.000 1.130 332 S CA -0.614 57.608 58.200 0.036 0.000 0.855 332 S CB 1.726 64.938 63.200 0.020 0.000 1.116 332 S HN -0.111 nan 8.310 nan 0.000 0.472 333 S N 0.890 116.537 115.700 -0.087 0.000 2.365 333 S HA -0.196 4.267 4.470 -0.012 0.000 0.225 333 S C 1.838 176.255 174.600 -0.304 0.000 1.039 333 S CA 1.889 59.886 58.200 -0.338 0.000 1.033 333 S CB -0.659 62.230 63.200 -0.518 0.000 0.887 333 S HN 0.808 nan 8.310 nan 0.000 0.447 334 Q N 0.556 120.255 119.800 -0.169 0.000 2.096 334 Q HA -0.125 4.208 4.340 -0.012 0.000 0.204 334 Q C 2.294 178.260 176.000 -0.057 0.000 0.982 334 Q CA 1.316 57.060 55.803 -0.098 0.000 0.850 334 Q CB -0.009 28.700 28.738 -0.049 0.000 0.901 334 Q HN 0.436 nan 8.270 nan 0.000 0.422 335 R N -0.768 119.719 120.500 -0.021 0.000 2.090 335 R HA -0.075 4.258 4.340 -0.012 0.000 0.228 335 R C 2.349 178.628 176.300 -0.035 0.000 1.110 335 R CA 1.167 57.272 56.100 0.010 0.000 0.973 335 R CB -0.228 30.122 30.300 0.084 0.000 0.869 335 R HN 0.134 nan 8.270 nan 0.000 0.440 336 V N 1.845 121.755 119.914 -0.007 0.000 2.282 336 V HA -0.292 3.821 4.120 -0.012 0.000 0.249 336 V C 2.203 178.237 176.094 -0.100 0.000 1.057 336 V CA 1.947 64.252 62.300 0.009 0.000 1.032 336 V CB -0.443 31.488 31.823 0.180 0.000 0.645 336 V HN 0.376 nan 8.190 nan 0.000 0.447 337 E N -0.114 120.030 120.200 -0.093 0.000 2.051 337 E HA -0.194 4.148 4.350 -0.012 0.000 0.192 337 E C 2.262 178.722 176.600 -0.234 0.000 0.991 337 E CA 1.413 57.660 56.400 -0.254 0.000 0.799 337 E CB -0.278 29.386 29.700 -0.061 0.000 0.748 337 E HN 0.529 nan 8.360 nan 0.000 0.449 338 L N 0.554 121.700 121.223 -0.128 0.000 2.042 338 L HA -0.207 4.126 4.340 -0.012 0.000 0.210 338 L C 2.669 179.464 176.870 -0.125 0.000 1.076 338 L CA 0.636 55.419 54.840 -0.095 0.000 0.749 338 L CB -0.466 41.569 42.059 -0.040 0.000 0.893 338 L HN 0.141 nan 8.230 nan 0.000 0.432 339 L N 0.202 121.317 121.223 -0.179 0.000 2.056 339 L HA -0.076 4.257 4.340 -0.012 0.000 0.207 339 L C 2.681 179.441 176.870 -0.185 0.000 1.078 339 L CA 1.854 56.545 54.840 -0.249 0.000 0.749 339 L CB -0.733 41.042 42.059 -0.474 0.000 0.901 339 L HN 0.136 nan 8.230 nan 0.000 0.433 340 A N -0.354 122.332 122.820 -0.223 0.000 1.892 340 A HA -0.303 4.010 4.320 -0.012 0.000 0.218 340 A C 2.346 179.854 177.584 -0.126 0.000 1.188 340 A CA 2.322 54.239 52.037 -0.201 0.000 0.631 340 A CB -0.598 18.122 19.000 -0.467 0.000 0.822 340 A HN 0.497 nan 8.150 nan 0.000 0.447 341 K N -0.614 119.698 120.400 -0.147 0.000 2.057 341 K HA -0.121 4.192 4.320 -0.012 0.000 0.207 341 K C 2.203 178.786 176.600 -0.028 0.000 1.049 341 K CA 1.374 57.619 56.287 -0.070 0.000 0.931 341 K CB -0.080 32.381 32.500 -0.065 0.000 0.714 341 K HN 0.170 nan 8.250 nan 0.000 0.440 342 K N 1.083 121.466 120.400 -0.029 0.000 2.002 342 K HA -0.072 4.241 4.320 -0.012 0.000 0.209 342 K C 2.036 178.672 176.600 0.061 0.000 1.048 342 K CA 1.371 57.666 56.287 0.013 0.000 0.930 342 K CB -0.401 32.102 32.500 0.005 0.000 0.714 342 K HN 0.151 nan 8.250 nan 0.000 0.438 343 I N 0.610 121.224 120.570 0.073 0.000 2.194 343 I HA -0.314 3.849 4.170 -0.012 0.000 0.246 343 I C 2.566 178.744 176.117 0.101 0.000 1.093 343 I CA 1.377 62.776 61.300 0.165 0.000 1.355 343 I CB -0.313 37.791 38.000 0.175 0.000 1.046 343 I HN 0.142 nan 8.210 nan 0.000 0.413 344 S N 0.005 115.726 115.700 0.035 0.000 2.387 344 S HA -0.207 4.255 4.470 -0.012 0.000 0.226 344 S C 2.016 176.605 174.600 -0.018 0.000 1.026 344 S CA 1.210 59.410 58.200 -0.000 0.000 0.972 344 S CB -0.147 63.056 63.200 0.006 0.000 0.814 344 S HN 0.422 nan 8.310 nan 0.000 0.477 345 Q N 0.288 120.089 119.800 0.002 0.000 2.152 345 Q HA -0.097 4.236 4.340 -0.012 0.000 0.206 345 Q C 2.143 178.140 176.000 -0.005 0.000 0.985 345 Q CA 1.748 57.550 55.803 -0.001 0.000 0.863 345 Q CB -0.353 28.394 28.738 0.015 0.000 0.904 345 Q HN 0.556 nan 8.270 nan 0.000 0.422 346 L N -1.547 119.700 121.223 0.040 0.000 2.191 346 L HA -0.106 4.227 4.340 -0.012 0.000 0.212 346 L C 1.395 178.145 176.870 -0.200 0.000 1.103 346 L CA 1.032 55.908 54.840 0.059 0.000 0.769 346 L CB -0.150 42.095 42.059 0.310 0.000 0.908 346 L HN 0.539 nan 8.230 nan 0.000 0.438 347 G N -2.268 106.353 108.800 -0.300 0.000 2.173 347 G HA2 -0.194 3.759 3.960 -0.012 0.000 0.142 347 G HA3 -0.194 3.759 3.960 -0.012 0.000 0.142 347 G C -0.351 174.139 174.900 -0.682 0.000 1.019 347 G CA -0.735 44.066 45.100 -0.498 0.000 0.699 347 G HN 0.152 nan 8.290 nan 0.000 0.495 348 Y N 1.765 121.969 120.300 -0.159 0.000 2.429 348 Y HA 0.656 5.198 4.550 -0.012 0.000 0.342 348 Y C 0.862 176.630 175.900 -0.220 0.000 1.004 348 Y CA -0.652 57.280 58.100 -0.280 0.000 1.075 348 Y CB 1.844 39.920 38.460 -0.638 0.000 1.214 348 Y HN 0.305 nan 8.280 nan 0.000 0.455 349 S N 1.696 117.359 115.700 -0.062 0.000 2.580 349 S HA 0.715 5.177 4.470 -0.012 0.000 0.274 349 S C -0.283 174.240 174.600 -0.128 0.000 1.329 349 S CA -0.611 57.531 58.200 -0.097 0.000 1.036 349 S CB 0.437 63.561 63.200 -0.127 0.000 0.919 349 S HN 0.916 nan 8.310 nan 0.000 0.515 350 C N 0.790 120.019 119.300 -0.118 0.000 3.239 350 C HA 0.835 5.288 4.460 -0.012 0.000 0.329 350 C C -1.015 173.963 174.990 -0.019 0.000 1.252 350 C CA -1.181 57.773 59.018 -0.107 0.000 1.323 350 C CB -0.397 27.343 27.740 0.000 0.000 1.663 350 C HN 0.715 nan 8.230 nan 0.000 0.487 351 F N 1.130 121.127 119.950 0.079 0.000 2.461 351 F HA 0.867 5.387 4.527 -0.012 0.000 0.332 351 F C 0.219 176.109 175.800 0.150 0.000 1.073 351 F CA -0.633 57.420 58.000 0.087 0.000 1.017 351 F CB 0.893 39.892 39.000 -0.002 0.000 1.301 351 F HN 0.881 nan 8.300 nan 0.000 0.492 352 Y N -0.402 119.992 120.300 0.156 0.000 2.581 352 Y HA 0.786 5.329 4.550 -0.013 0.000 0.337 352 Y C -1.497 174.382 175.900 -0.036 0.000 1.108 352 Y CA -2.339 55.785 58.100 0.040 0.000 1.033 352 Y CB 1.062 39.557 38.460 0.059 0.000 1.318 352 Y HN 0.547 nan 8.280 nan 0.000 0.459 353 I N 0.686 121.268 120.570 0.019 0.000 2.827 353 I HA 0.885 5.048 4.170 -0.012 0.000 0.298 353 I C -1.366 174.742 176.117 -0.014 0.000 1.235 353 I CA -1.036 60.170 61.300 -0.156 0.000 1.021 353 I CB 2.683 40.609 38.000 -0.124 0.000 1.259 353 I HN 1.014 nan 8.210 nan 0.000 0.427 354 H N 2.652 121.733 119.070 0.018 0.000 2.984 354 H HA 0.780 5.329 4.556 -0.012 0.000 0.277 354 H C 0.084 175.400 175.328 -0.020 0.000 1.502 354 H CA -0.354 55.705 56.048 0.018 0.000 1.195 354 H CB 1.084 30.893 29.762 0.078 0.000 1.866 354 H HN 0.568 nan 8.280 nan 0.000 0.594 355 A N -0.303 122.659 122.820 0.237 0.000 2.016 355 A HA 0.043 4.356 4.320 -0.012 0.000 0.217 355 A C 0.997 178.679 177.584 0.163 0.000 1.162 355 A CA 0.627 52.732 52.037 0.113 0.000 0.662 355 A CB -0.488 18.543 19.000 0.051 0.000 0.812 355 A HN 0.517 nan 8.150 nan 0.000 0.450 356 K N 0.022 120.633 120.400 0.352 0.000 3.100 356 K HA 0.346 4.659 4.320 -0.012 0.000 0.256 356 K C -0.584 176.178 176.600 0.270 0.000 1.146 356 K CA 0.148 56.587 56.287 0.254 0.000 1.233 356 K CB -0.155 32.434 32.500 0.148 0.000 1.226 356 K HN 0.443 nan 8.250 nan 0.000 0.442 357 M N 0.440 120.111 119.600 0.118 0.000 2.572 357 M HA 0.329 4.802 4.480 -0.012 0.000 0.299 357 M C -0.496 175.810 176.300 0.009 0.000 1.205 357 M CA -0.862 54.445 55.300 0.013 0.000 0.876 357 M CB 2.487 34.993 32.600 -0.158 0.000 1.728 357 M HN 0.046 nan 8.290 nan 0.000 0.458 358 R N 1.426 121.935 120.500 0.014 0.000 2.522 358 R HA -0.043 4.289 4.340 -0.012 0.000 0.284 358 R C 0.917 177.219 176.300 0.005 0.000 1.032 358 R CA 0.087 56.193 56.100 0.009 0.000 1.049 358 R CB 0.402 30.705 30.300 0.005 0.000 0.956 358 R HN 0.692 nan 8.270 nan 0.000 0.422 359 Q N 2.763 122.555 119.800 -0.013 0.000 2.181 359 Q HA -0.257 4.076 4.340 -0.012 0.000 0.205 359 Q C 1.298 177.285 176.000 -0.021 0.000 0.980 359 Q CA 1.620 57.406 55.803 -0.029 0.000 0.862 359 Q CB 0.157 28.877 28.738 -0.030 0.000 0.905 359 Q HN 0.679 nan 8.270 nan 0.000 0.429 360 E N -0.267 119.931 120.200 -0.004 0.000 2.033 360 E HA -0.283 4.060 4.350 -0.012 0.000 0.199 360 E C 1.988 178.600 176.600 0.020 0.000 1.011 360 E CA 1.623 58.024 56.400 0.003 0.000 0.815 360 E CB -0.234 29.471 29.700 0.008 0.000 0.755 360 E HN 0.558 nan 8.360 nan 0.000 0.451 361 H N -0.173 118.846 119.070 -0.086 0.000 2.403 361 H HA -0.029 4.520 4.556 -0.011 0.000 0.298 361 H C 2.360 177.610 175.328 -0.130 0.000 1.059 361 H CA 1.266 57.245 56.048 -0.116 0.000 1.363 361 H CB 0.188 29.870 29.762 -0.134 0.000 1.410 361 H HN 0.005 nan 8.280 nan 0.000 0.528 362 R N 0.428 120.829 120.500 -0.165 0.000 2.091 362 R HA -0.126 4.207 4.340 -0.012 0.000 0.238 362 R C 1.923 178.155 176.300 -0.114 0.000 1.136 362 R CA 1.849 57.825 56.100 -0.208 0.000 0.959 362 R CB 0.027 30.240 30.300 -0.144 0.000 0.856 362 R HN 0.357 nan 8.270 nan 0.000 0.437 363 N N 0.279 118.946 118.700 -0.056 0.000 2.216 363 N HA -0.150 4.583 4.740 -0.012 0.000 0.183 363 N C 1.671 177.211 175.510 0.051 0.000 1.017 363 N CA 0.718 53.789 53.050 0.036 0.000 0.861 363 N CB -0.319 38.177 38.487 0.016 0.000 0.986 363 N HN 0.227 nan 8.380 nan 0.000 0.428 364 R N 1.299 121.766 120.500 -0.055 0.000 2.070 364 R HA -0.042 4.291 4.340 -0.012 0.000 0.233 364 R C 1.952 178.176 176.300 -0.127 0.000 1.137 364 R CA 0.957 57.010 56.100 -0.078 0.000 0.945 364 R CB -0.520 29.713 30.300 -0.110 0.000 0.845 364 R HN -0.003 nan 8.270 nan 0.000 0.430 365 V N 1.094 120.824 119.914 -0.306 0.000 2.252 365 V HA -0.279 3.834 4.120 -0.012 0.000 0.249 365 V C 2.216 178.256 176.094 -0.091 0.000 1.056 365 V CA 2.132 64.178 62.300 -0.423 0.000 1.022 365 V CB -0.758 30.724 31.823 -0.569 0.000 0.641 365 V HN 0.272 nan 8.190 nan 0.000 0.445 366 F N 0.524 120.438 119.950 -0.060 0.000 2.134 366 F HA -0.178 4.342 4.527 -0.011 0.000 0.299 366 F C 2.434 178.341 175.800 0.179 0.000 1.097 366 F CA 2.169 60.240 58.000 0.118 0.000 1.264 366 F CB -0.551 38.535 39.000 0.144 0.000 1.001 366 F HN 0.321 nan 8.300 nan 0.000 0.479 367 H N 0.042 119.124 119.070 0.021 0.000 2.290 367 H HA -0.178 4.372 4.556 -0.010 0.000 0.298 367 H C 1.989 177.266 175.328 -0.086 0.000 1.087 367 H CA 2.474 58.485 56.048 -0.062 0.000 1.291 367 H CB -0.548 29.209 29.762 -0.009 0.000 1.369 367 H HN 0.163 nan 8.280 nan 0.000 0.492 368 D N -0.320 120.083 120.400 0.004 0.000 2.158 368 D HA -0.197 4.436 4.640 -0.012 0.000 0.197 368 D C 2.003 178.389 176.300 0.142 0.000 0.995 368 D CA 1.190 55.188 54.000 -0.003 0.000 0.846 368 D CB -0.612 40.108 40.800 -0.133 0.000 0.941 368 D HN 0.385 nan 8.370 nan 0.000 0.456 369 F N 1.628 121.597 119.950 0.031 0.000 2.084 369 F HA -0.077 4.445 4.527 -0.009 0.000 0.296 369 F C 2.349 178.041 175.800 -0.180 0.000 1.111 369 F CA 1.290 59.327 58.000 0.060 0.000 1.224 369 F CB -0.106 38.948 39.000 0.090 0.000 0.991 369 F HN -0.225 nan 8.300 nan 0.000 0.471 370 R N 0.139 120.367 120.500 -0.453 0.000 2.117 370 R HA -0.207 4.126 4.340 -0.012 0.000 0.243 370 R C 1.720 177.772 176.300 -0.413 0.000 1.143 370 R CA 1.559 57.350 56.100 -0.516 0.000 0.968 370 R CB -0.618 29.394 30.300 -0.479 0.000 0.863 370 R HN 0.306 nan 8.270 nan 0.000 0.444 371 N N -0.591 117.892 118.700 -0.362 0.000 2.459 371 N HA -0.042 4.691 4.740 -0.012 0.000 0.181 371 N C 0.905 176.286 175.510 -0.214 0.000 1.046 371 N CA 1.302 54.188 53.050 -0.273 0.000 0.904 371 N CB 0.362 38.694 38.487 -0.259 0.000 0.964 371 N HN 0.459 nan 8.380 nan 0.000 0.444 372 G N -0.091 108.554 108.800 -0.258 0.000 2.132 372 G HA2 -0.225 3.727 3.960 -0.012 0.000 0.228 372 G HA3 -0.225 3.727 3.960 -0.012 0.000 0.228 372 G C 0.420 175.251 174.900 -0.114 0.000 1.000 372 G CA -0.051 44.901 45.100 -0.246 0.000 0.693 372 G HN 0.214 nan 8.290 nan 0.000 0.515 373 L N -0.433 120.793 121.223 0.005 0.000 2.622 373 L HA 0.438 4.771 4.340 -0.012 0.000 0.233 373 L C 1.578 178.457 176.870 0.016 0.000 1.156 373 L CA 1.154 56.052 54.840 0.097 0.000 0.866 373 L CB -0.587 41.621 42.059 0.249 0.000 0.980 373 L HN 0.683 nan 8.230 nan 0.000 0.448 374 C N -2.349 116.862 119.300 -0.149 0.000 3.312 374 C HA 0.319 4.772 4.460 -0.012 0.000 0.332 374 C C 1.626 176.512 174.990 -0.174 0.000 1.340 374 C CA -0.828 57.979 59.018 -0.351 0.000 1.265 374 C CB 1.303 28.386 27.740 -1.095 0.000 1.563 374 C HN 0.360 nan 8.230 nan 0.000 0.471 375 R N 0.856 121.286 120.500 -0.116 0.000 2.189 375 R HA 0.232 4.564 4.340 -0.012 0.000 0.203 375 R C -0.045 176.372 176.300 0.195 0.000 1.012 375 R CA 0.625 56.722 56.100 -0.005 0.000 1.015 375 R CB 0.096 30.373 30.300 -0.038 0.000 0.938 375 R HN 0.706 nan 8.270 nan 0.000 0.472 376 N N 0.407 119.200 118.700 0.156 0.000 2.240 376 N HA 0.250 4.982 4.740 -0.012 0.000 0.302 376 N C -1.640 173.807 175.510 -0.106 0.000 1.106 376 N CA -0.591 52.525 53.050 0.110 0.000 0.778 376 N CB 2.626 41.131 38.487 0.029 0.000 1.431 376 N HN -0.108 nan 8.380 nan 0.000 0.479 377 L N 1.256 122.272 121.223 -0.344 0.000 2.409 377 L HA 0.520 4.852 4.340 -0.012 0.000 0.272 377 L C -1.411 175.304 176.870 -0.258 0.000 0.980 377 L CA -0.711 53.824 54.840 -0.509 0.000 0.826 377 L CB 1.771 43.071 42.059 -1.264 0.000 1.268 377 L HN 0.271 nan 8.230 nan 0.000 0.407 378 V N 4.319 124.174 119.914 -0.098 0.000 2.394 378 V HA 0.698 4.811 4.120 -0.012 0.000 0.282 378 V C 0.079 176.163 176.094 -0.017 0.000 1.031 378 V CA -0.352 61.907 62.300 -0.068 0.000 0.881 378 V CB 0.880 32.693 31.823 -0.016 0.000 0.982 378 V HN 1.036 nan 8.190 nan 0.000 0.451 379 C N 1.699 120.946 119.300 -0.088 0.000 3.323 379 C HA 0.915 5.368 4.460 -0.012 0.000 0.324 379 C C 0.413 175.469 174.990 0.110 0.000 1.428 379 C CA -0.264 58.764 59.018 0.018 0.000 1.368 379 C CB 1.300 29.050 27.740 0.017 0.000 1.731 379 C HN 0.904 nan 8.230 nan 0.000 0.455 380 T N -1.853 112.809 114.554 0.179 0.000 2.849 380 T HA 0.434 4.776 4.350 -0.012 0.000 0.276 380 T C -0.384 174.510 174.700 0.325 0.000 0.971 380 T CA -0.282 61.962 62.100 0.239 0.000 0.949 380 T CB 0.297 69.255 68.868 0.151 0.000 1.093 380 T HN 0.732 nan 8.240 nan 0.000 0.545 381 D N 1.372 121.933 120.400 0.269 0.000 2.367 381 D HA 0.184 4.816 4.640 -0.012 0.000 0.255 381 D C 0.416 176.712 176.300 -0.006 0.000 1.300 381 D CA 0.213 54.339 54.000 0.210 0.000 0.959 381 D CB 0.325 41.184 40.800 0.098 0.000 1.064 381 D HN 0.428 nan 8.370 nan 0.000 0.509 382 L N 1.121 122.178 121.223 -0.276 0.000 2.966 382 L HA 0.199 4.532 4.340 -0.012 0.000 0.262 382 L C 0.031 176.439 176.870 -0.769 0.000 1.165 382 L CA -0.090 54.375 54.840 -0.625 0.000 0.978 382 L CB 0.243 41.804 42.059 -0.829 0.000 1.337 382 L HN 0.108 nan 8.230 nan 0.000 0.563 383 F N -0.164 119.757 119.950 -0.048 0.000 2.308 383 F HA 0.269 4.791 4.527 -0.009 0.000 0.370 383 F C 1.482 177.189 175.800 -0.154 0.000 1.100 383 F CA -0.813 57.126 58.000 -0.103 0.000 1.108 383 F CB 0.596 39.556 39.000 -0.067 0.000 1.293 383 F HN -0.120 nan 8.300 nan 0.000 0.478 384 T N -1.935 112.566 114.554 -0.088 0.000 3.129 384 T HA 0.065 4.408 4.350 -0.012 0.000 0.251 384 T C 1.473 175.924 174.700 -0.416 0.000 1.117 384 T CA 0.388 62.363 62.100 -0.208 0.000 1.034 384 T CB -0.076 68.723 68.868 -0.114 0.000 0.968 384 T HN 0.571 nan 8.240 nan 0.000 0.526 385 R N 0.138 120.458 120.500 -0.299 0.000 2.535 385 R HA 0.478 4.810 4.340 -0.012 0.000 0.323 385 R C 0.974 177.156 176.300 -0.197 0.000 0.979 385 R CA 0.473 56.407 56.100 -0.277 0.000 1.120 385 R CB 0.278 30.520 30.300 -0.096 0.000 1.306 385 R HN 0.540 nan 8.270 nan 0.000 0.540 386 G N 0.985 109.691 108.800 -0.157 0.000 2.660 386 G HA2 -0.239 3.714 3.960 -0.012 0.000 0.215 386 G HA3 -0.239 3.714 3.960 -0.012 0.000 0.215 386 G C -0.900 174.030 174.900 0.049 0.000 1.345 386 G CA -0.191 44.931 45.100 0.037 0.000 0.877 386 G HN 0.263 nan 8.290 nan 0.000 0.549 387 I N -0.594 119.971 120.570 -0.009 0.000 2.775 387 I HA 0.690 4.853 4.170 -0.012 0.000 0.295 387 I C -2.064 174.028 176.117 -0.042 0.000 1.287 387 I CA -0.654 60.579 61.300 -0.111 0.000 1.029 387 I CB 2.440 40.159 38.000 -0.469 0.000 1.282 387 I HN 0.820 nan 8.210 nan 0.000 0.426 388 D N 7.036 127.412 120.400 -0.040 0.000 2.474 388 D HA 0.363 4.996 4.640 -0.012 0.000 0.234 388 D C -1.410 174.842 176.300 -0.081 0.000 1.323 388 D CA -0.136 53.804 54.000 -0.101 0.000 0.915 388 D CB 0.805 41.518 40.800 -0.146 0.000 1.487 388 D HN 0.394 nan 8.370 nan 0.000 0.524 389 I N 2.791 123.328 120.570 -0.055 0.000 2.395 389 I HA 0.151 4.314 4.170 -0.012 0.000 0.289 389 I C 1.750 177.806 176.117 -0.102 0.000 1.023 389 I CA -0.497 60.758 61.300 -0.075 0.000 1.350 389 I CB 1.797 39.747 38.000 -0.083 0.000 1.409 389 I HN 0.430 nan 8.210 nan 0.000 0.507 390 Q N 5.144 124.880 119.800 -0.106 0.000 2.096 390 Q HA -0.211 4.122 4.340 -0.012 0.000 0.204 390 Q C 2.016 177.972 176.000 -0.074 0.000 0.982 390 Q CA 2.201 57.949 55.803 -0.091 0.000 0.850 390 Q CB 0.094 28.787 28.738 -0.075 0.000 0.901 390 Q HN 0.894 nan 8.270 nan 0.000 0.422 391 A N 0.208 122.970 122.820 -0.098 0.000 2.125 391 A HA -0.032 4.281 4.320 -0.012 0.000 0.219 391 A C 1.072 178.633 177.584 -0.039 0.000 1.156 391 A CA 0.475 52.459 52.037 -0.088 0.000 0.671 391 A CB -0.148 18.760 19.000 -0.153 0.000 0.794 391 A HN 0.172 nan 8.150 nan 0.000 0.459 392 V N 2.660 122.563 119.914 -0.018 0.000 2.397 392 V HA 0.033 4.146 4.120 -0.012 0.000 0.262 392 V C 0.809 176.968 176.094 0.107 0.000 1.047 392 V CA 0.359 62.698 62.300 0.064 0.000 1.003 392 V CB 0.131 32.016 31.823 0.103 0.000 1.037 392 V HN 0.785 nan 8.190 nan 0.000 0.480 393 N N 4.085 122.870 118.700 0.142 0.000 2.205 393 N HA 0.073 4.806 4.740 -0.012 0.000 0.201 393 N C -0.350 175.291 175.510 0.219 0.000 1.128 393 N CA 0.060 53.231 53.050 0.202 0.000 0.867 393 N CB 1.051 39.671 38.487 0.222 0.000 0.996 393 N HN 0.386 nan 8.380 nan 0.000 0.503 394 V N 0.866 120.884 119.914 0.174 0.000 2.668 394 V HA 0.395 4.508 4.120 -0.012 0.000 0.304 394 V C -0.892 175.281 176.094 0.132 0.000 1.071 394 V CA -0.926 61.450 62.300 0.125 0.000 0.894 394 V CB 2.343 34.224 31.823 0.096 0.000 1.008 394 V HN -0.156 nan 8.190 nan 0.000 0.425 395 V N 5.935 125.922 119.914 0.122 0.000 2.495 395 V HA 0.564 4.677 4.120 -0.012 0.000 0.298 395 V C -0.343 175.838 176.094 0.145 0.000 1.031 395 V CA -0.426 61.970 62.300 0.161 0.000 0.871 395 V CB 1.985 33.925 31.823 0.194 0.000 0.988 395 V HN 0.710 nan 8.190 nan 0.000 0.432 396 I N 4.496 125.169 120.570 0.172 0.000 2.382 396 I HA 0.402 4.565 4.170 -0.012 0.000 0.286 396 I C -0.222 176.056 176.117 0.269 0.000 1.002 396 I CA -0.557 60.844 61.300 0.169 0.000 1.135 396 I CB 1.502 39.556 38.000 0.091 0.000 1.288 396 I HN 0.497 nan 8.210 nan 0.000 0.448 397 N N 6.096 124.951 118.700 0.258 0.000 2.663 397 N HA 0.064 4.797 4.740 -0.012 0.000 0.250 397 N C 0.666 176.352 175.510 0.293 0.000 1.129 397 N CA -0.030 53.195 53.050 0.291 0.000 0.995 397 N CB 0.521 39.153 38.487 0.241 0.000 1.324 397 N HN 0.582 nan 8.380 nan 0.000 0.512 398 F N 1.324 121.367 119.950 0.155 0.000 2.171 398 F HA -0.071 4.449 4.527 -0.013 0.000 0.300 398 F C 0.059 175.934 175.800 0.124 0.000 1.090 398 F CA 1.008 59.071 58.000 0.105 0.000 1.293 398 F CB 0.479 39.526 39.000 0.079 0.000 1.013 398 F HN 0.184 nan 8.300 nan 0.000 0.486 399 D N -0.617 119.951 120.400 0.279 0.000 2.498 399 D HA 0.145 4.778 4.640 -0.012 0.000 0.247 399 D C -1.309 175.121 176.300 0.216 0.000 1.070 399 D CA -0.403 53.709 54.000 0.187 0.000 0.842 399 D CB 1.366 42.291 40.800 0.209 0.000 1.361 399 D HN -0.100 nan 8.370 nan 0.000 0.484 400 F N 3.902 123.890 119.950 0.064 0.000 2.427 400 F HA 0.298 4.818 4.527 -0.013 0.000 0.352 400 F C -1.851 173.996 175.800 0.078 0.000 1.100 400 F CA -1.662 56.387 58.000 0.081 0.000 1.191 400 F CB 0.791 39.817 39.000 0.043 0.000 1.128 400 F HN 0.106 nan 8.300 nan 0.000 0.533 401 P HA 0.071 nan 4.420 nan 0.000 0.273 401 P C -0.672 176.527 177.300 -0.169 0.000 1.250 401 P CA -0.077 62.871 63.100 -0.254 0.000 0.793 401 P CB 1.028 32.552 31.700 -0.292 0.000 1.011 402 K N -0.294 120.067 120.400 -0.064 0.000 2.276 402 K HA 0.223 4.535 4.320 -0.012 0.000 0.198 402 K C 0.564 177.150 176.600 -0.024 0.000 1.052 402 K CA 0.471 56.756 56.287 -0.004 0.000 0.984 402 K CB 0.134 32.641 32.500 0.011 0.000 0.836 402 K HN 0.349 nan 8.250 nan 0.000 0.490 403 L N 0.594 121.783 121.223 -0.056 0.000 2.322 403 L HA 0.327 4.660 4.340 -0.012 0.000 0.281 403 L C 1.086 177.910 176.870 -0.076 0.000 1.014 403 L CA -0.578 54.229 54.840 -0.054 0.000 0.815 403 L CB 1.720 43.752 42.059 -0.045 0.000 1.247 403 L HN 0.023 nan 8.230 nan 0.000 0.421 404 A N 2.195 124.975 122.820 -0.067 0.000 1.908 404 A HA -0.222 4.091 4.320 -0.012 0.000 0.218 404 A C 2.056 179.588 177.584 -0.085 0.000 1.181 404 A CA 2.057 54.054 52.037 -0.066 0.000 0.627 404 A CB -0.366 18.597 19.000 -0.062 0.000 0.818 404 A HN 0.942 nan 8.150 nan 0.000 0.445 405 E N -0.683 119.434 120.200 -0.137 0.000 2.110 405 E HA -0.142 4.200 4.350 -0.012 0.000 0.193 405 E C 1.891 178.230 176.600 -0.435 0.000 0.988 405 E CA 1.733 57.956 56.400 -0.294 0.000 0.804 405 E CB -0.250 29.328 29.700 -0.203 0.000 0.745 405 E HN 0.552 nan 8.360 nan 0.000 0.458 406 T N -0.142 114.292 114.554 -0.200 0.000 2.708 406 T HA -0.197 4.145 4.350 -0.012 0.000 0.266 406 T C 1.409 175.997 174.700 -0.186 0.000 1.037 406 T CA 1.393 63.407 62.100 -0.142 0.000 1.146 406 T CB -0.667 68.145 68.868 -0.093 0.000 0.865 406 T HN 0.345 nan 8.240 nan 0.000 0.435 407 Y N 1.783 121.911 120.300 -0.287 0.000 2.081 407 Y HA -0.209 4.335 4.550 -0.012 0.000 0.280 407 Y C 2.247 178.015 175.900 -0.220 0.000 1.163 407 Y CA 1.346 59.269 58.100 -0.294 0.000 1.135 407 Y CB -0.603 37.684 38.460 -0.288 0.000 0.970 407 Y HN 0.108 nan 8.280 nan 0.000 0.498 408 L N -0.247 120.943 121.223 -0.054 0.000 2.042 408 L HA -0.268 4.065 4.340 -0.012 0.000 0.210 408 L C 2.214 179.019 176.870 -0.109 0.000 1.076 408 L CA 2.092 56.876 54.840 -0.093 0.000 0.749 408 L CB -0.963 41.035 42.059 -0.102 0.000 0.893 408 L HN 0.309 nan 8.230 nan 0.000 0.432 409 H N -0.354 118.666 119.070 -0.083 0.000 2.521 409 H HA 0.015 4.564 4.556 -0.013 0.000 0.286 409 H C 2.313 177.563 175.328 -0.130 0.000 1.034 409 H CA 1.007 57.015 56.048 -0.066 0.000 1.278 409 H CB -0.110 29.637 29.762 -0.024 0.000 1.386 409 H HN 0.429 nan 8.280 nan 0.000 0.567 410 R N 0.551 120.922 120.500 -0.215 0.000 2.153 410 R HA 0.054 4.387 4.340 -0.012 0.000 0.218 410 R C 1.562 177.743 176.300 -0.197 0.000 1.072 410 R CA 0.981 56.799 56.100 -0.469 0.000 0.990 410 R CB 0.179 29.905 30.300 -0.956 0.000 0.889 410 R HN 0.341 nan 8.270 nan 0.000 0.452 411 I N -3.128 117.325 120.570 -0.195 0.000 3.816 411 I HA 0.464 4.627 4.170 -0.012 0.000 0.334 411 I C 0.087 176.245 176.117 0.068 0.000 1.551 411 I CA -0.341 60.904 61.300 -0.092 0.000 1.153 411 I CB 1.037 38.883 38.000 -0.257 0.000 1.197 411 I HN 0.039 nan 8.210 nan 0.000 0.439 415 G N 2.323 111.113 108.800 -0.017 0.000 4.928 415 G HA2 0.636 4.589 3.960 -0.012 0.000 0.321 415 G HA3 0.636 4.589 3.960 -0.012 0.000 0.321 415 G C -0.483 174.347 174.900 -0.115 0.000 1.455 415 G CA -0.325 44.734 45.100 -0.067 0.000 1.081 415 G HN 0.287 nan 8.290 nan 0.000 0.569 416 R N -0.266 120.160 120.500 -0.124 0.000 2.836 416 R HA 0.540 4.873 4.340 -0.012 0.000 0.269 416 R C -0.848 175.342 176.300 -0.183 0.000 1.010 416 R CA -0.794 55.231 56.100 -0.125 0.000 0.930 416 R CB 1.627 31.940 30.300 0.021 0.000 1.218 416 R HN 0.204 nan 8.270 nan 0.000 0.473 417 F N -0.201 119.788 119.950 0.065 0.000 2.299 417 F HA 0.340 4.861 4.527 -0.010 0.000 0.293 417 F C 1.623 177.477 175.800 0.089 0.000 1.252 417 F CA 0.285 58.322 58.000 0.061 0.000 1.160 417 F CB 0.272 39.301 39.000 0.049 0.000 1.405 417 F HN 0.495 nan 8.300 nan 0.000 0.517 418 G N -1.077 107.889 108.800 0.277 0.000 2.448 418 G HA2 0.429 4.381 3.960 -0.012 0.000 0.285 418 G HA3 0.429 4.381 3.960 -0.012 0.000 0.285 418 G C -1.067 173.920 174.900 0.145 0.000 1.176 418 G CA -0.474 44.700 45.100 0.124 0.000 0.852 418 G HN 0.728 nan 8.290 nan 0.000 0.530 419 H N 0.378 119.496 119.070 0.079 0.000 2.651 419 H HA 0.469 5.016 4.556 -0.014 0.000 0.353 419 H C -0.219 175.144 175.328 0.058 0.000 1.178 419 H CA -1.140 54.947 56.048 0.065 0.000 1.224 419 H CB 1.021 30.819 29.762 0.061 0.000 1.702 419 H HN 0.275 nan 8.280 nan 0.000 0.550 420 L N 0.394 121.707 121.223 0.149 0.000 2.483 420 L HA 0.318 4.650 4.340 -0.012 0.000 0.275 420 L C 0.875 177.850 176.870 0.175 0.000 1.220 420 L CA 1.364 56.274 54.840 0.118 0.000 0.833 420 L CB 0.607 42.735 42.059 0.115 0.000 1.102 420 L HN 1.104 nan 8.230 nan 0.000 0.490 421 G N 2.449 111.344 108.800 0.159 0.000 2.361 421 G HA2 0.297 4.250 3.960 -0.012 0.000 0.305 421 G HA3 0.297 4.250 3.960 -0.012 0.000 0.305 421 G C -2.321 172.629 174.900 0.083 0.000 1.367 421 G CA -0.877 44.329 45.100 0.178 0.000 0.951 421 G HN 0.367 nan 8.290 nan 0.000 0.615 422 L N 0.293 121.540 121.223 0.041 0.000 2.401 422 L HA 0.917 5.250 4.340 -0.012 0.000 0.266 422 L C 0.241 177.099 176.870 -0.021 0.000 0.991 422 L CA -0.379 54.423 54.840 -0.062 0.000 0.818 422 L CB 1.987 43.936 42.059 -0.184 0.000 1.321 422 L HN 1.626 nan 8.230 nan 0.000 0.413 423 A N 5.175 127.974 122.820 -0.035 0.000 2.304 423 A HA 0.816 5.129 4.320 -0.012 0.000 0.314 423 A C -0.956 176.675 177.584 0.077 0.000 1.187 423 A CA -0.306 51.745 52.037 0.023 0.000 0.810 423 A CB 0.383 19.387 19.000 0.006 0.000 1.183 423 A HN 0.576 nan 8.150 nan 0.000 0.487 424 I N 3.180 123.816 120.570 0.111 0.000 2.389 424 I HA 0.262 4.425 4.170 -0.012 0.000 0.288 424 I C -0.544 175.690 176.117 0.194 0.000 0.999 424 I CA -0.517 60.875 61.300 0.153 0.000 1.129 424 I CB 1.692 39.747 38.000 0.091 0.000 1.288 424 I HN 0.567 nan 8.210 nan 0.000 0.444 425 N N 6.951 125.809 118.700 0.263 0.000 2.424 425 N HA 0.370 5.103 4.740 -0.012 0.000 0.271 425 N C -1.007 174.632 175.510 0.215 0.000 0.985 425 N CA -0.721 52.526 53.050 0.327 0.000 0.921 425 N CB 2.340 41.122 38.487 0.493 0.000 1.149 425 N HN 0.254 nan 8.380 nan 0.000 0.492 426 L N 3.731 125.037 121.223 0.138 0.000 2.313 426 L HA 0.376 4.709 4.340 -0.012 0.000 0.282 426 L C 0.045 176.905 176.870 -0.016 0.000 1.092 426 L CA 0.011 54.856 54.840 0.008 0.000 0.831 426 L CB 0.310 42.291 42.059 -0.131 0.000 1.159 426 L HN 0.366 nan 8.230 nan 0.000 0.442 427 I N 2.646 123.179 120.570 -0.063 0.000 2.436 427 I HA 0.383 4.546 4.170 -0.012 0.000 0.289 427 I C 0.478 176.448 176.117 -0.244 0.000 1.010 427 I CA -0.425 60.792 61.300 -0.139 0.000 1.098 427 I CB 1.845 39.767 38.000 -0.130 0.000 1.266 427 I HN 0.614 nan 8.210 nan 0.000 0.434 428 T N 2.061 116.485 114.554 -0.217 0.000 2.936 428 T HA 0.296 4.638 4.350 -0.012 0.000 0.282 428 T C 1.084 175.774 174.700 -0.016 0.000 1.003 428 T CA -0.341 61.602 62.100 -0.261 0.000 1.005 428 T CB 1.371 70.143 68.868 -0.160 0.000 1.097 428 T HN 0.469 nan 8.240 nan 0.000 0.532 429 Y N 0.600 120.904 120.300 0.007 0.000 2.256 429 Y HA -0.126 4.417 4.550 -0.012 0.000 0.288 429 Y C 2.024 177.901 175.900 -0.039 0.000 1.155 429 Y CA 1.946 60.103 58.100 0.096 0.000 1.203 429 Y CB -0.504 38.026 38.460 0.117 0.000 0.980 429 Y HN 0.721 nan 8.280 nan 0.000 0.530 430 D N -0.207 120.139 120.400 -0.090 0.000 2.312 430 D HA -0.129 4.504 4.640 -0.012 0.000 0.211 430 D C 0.791 177.027 176.300 -0.106 0.000 0.964 430 D CA 1.043 54.968 54.000 -0.126 0.000 0.877 430 D CB -0.084 40.724 40.800 0.014 0.000 0.924 430 D HN 0.532 nan 8.370 nan 0.000 0.515 431 D N 0.637 120.966 120.400 -0.118 0.000 2.328 431 D HA -0.049 4.583 4.640 -0.012 0.000 0.226 431 D C 2.142 178.313 176.300 -0.215 0.000 1.066 431 D CA -0.014 53.937 54.000 -0.082 0.000 0.861 431 D CB 0.113 40.858 40.800 -0.091 0.000 0.912 431 D HN 0.446 nan 8.370 nan 0.000 0.521 432 R N 0.594 120.861 120.500 -0.388 0.000 2.105 432 R HA -0.159 4.173 4.340 -0.012 0.000 0.239 432 R C 1.587 177.641 176.300 -0.409 0.000 1.135 432 R CA 1.144 56.943 56.100 -0.501 0.000 0.967 432 R CB -0.901 28.961 30.300 -0.731 0.000 0.861 432 R HN 0.076 nan 8.270 nan 0.000 0.442 433 F N 2.091 121.951 119.950 -0.150 0.000 2.146 433 F HA -0.027 4.493 4.527 -0.012 0.000 0.298 433 F C 2.199 177.970 175.800 -0.049 0.000 1.096 433 F CA 1.061 59.004 58.000 -0.095 0.000 1.275 433 F CB -0.603 38.353 39.000 -0.073 0.000 1.008 433 F HN 0.036 nan 8.300 nan 0.000 0.480 434 N N 0.472 119.283 118.700 0.184 0.000 2.270 434 N HA -0.103 4.630 4.740 -0.012 0.000 0.181 434 N C 1.929 177.591 175.510 0.253 0.000 1.016 434 N CA 0.759 53.944 53.050 0.225 0.000 0.870 434 N CB -0.601 38.075 38.487 0.314 0.000 0.979 434 N HN 0.227 nan 8.380 nan 0.000 0.431 435 L N 1.860 123.087 121.223 0.006 0.000 2.027 435 L HA -0.088 4.245 4.340 -0.012 0.000 0.206 435 L C 2.254 179.048 176.870 -0.127 0.000 1.074 435 L CA 1.788 56.484 54.840 -0.240 0.000 0.745 435 L CB -0.621 41.071 42.059 -0.611 0.000 0.898 435 L HN 0.006 nan 8.230 nan 0.000 0.433 436 K N -0.693 119.640 120.400 -0.111 0.000 2.002 436 K HA -0.167 4.145 4.320 -0.012 0.000 0.209 436 K C 2.058 178.639 176.600 -0.032 0.000 1.048 436 K CA 1.908 58.148 56.287 -0.078 0.000 0.930 436 K CB -0.237 32.230 32.500 -0.056 0.000 0.714 436 K HN 0.586 nan 8.250 nan 0.000 0.438 437 S N 0.173 115.878 115.700 0.009 0.000 2.436 437 S HA -0.020 4.443 4.470 -0.012 0.000 0.228 437 S C 2.026 176.617 174.600 -0.015 0.000 1.014 437 S CA 0.645 58.848 58.200 0.005 0.000 0.950 437 S CB -0.363 62.851 63.200 0.023 0.000 0.784 437 S HN 0.299 nan 8.310 nan 0.000 0.504 438 I N 1.904 122.467 120.570 -0.011 0.000 2.252 438 I HA -0.136 4.027 4.170 -0.012 0.000 0.245 438 I C 2.919 178.967 176.117 -0.116 0.000 1.102 438 I CA 1.415 62.670 61.300 -0.074 0.000 1.385 438 I CB -0.352 37.584 38.000 -0.107 0.000 1.064 438 I HN 0.361 nan 8.210 nan 0.000 0.414 439 E N 0.694 120.834 120.200 -0.101 0.000 2.058 439 E HA -0.269 4.074 4.350 -0.012 0.000 0.194 439 E C 2.063 178.626 176.600 -0.062 0.000 0.997 439 E CA 1.503 57.846 56.400 -0.095 0.000 0.801 439 E CB -0.038 29.609 29.700 -0.088 0.000 0.746 439 E HN 0.493 nan 8.360 nan 0.000 0.450 440 E N 0.588 120.760 120.200 -0.047 0.000 2.023 440 E HA -0.243 4.099 4.350 -0.012 0.000 0.196 440 E C 2.241 178.824 176.600 -0.030 0.000 1.003 440 E CA 1.452 57.832 56.400 -0.032 0.000 0.809 440 E CB -0.040 29.646 29.700 -0.023 0.000 0.755 440 E HN 0.259 nan 8.360 nan 0.000 0.449 441 Q N 0.303 120.083 119.800 -0.034 0.000 2.030 441 Q HA -0.165 4.168 4.340 -0.012 0.000 0.204 441 Q C 2.435 178.417 176.000 -0.030 0.000 0.986 441 Q CA 1.226 57.011 55.803 -0.030 0.000 0.843 441 Q CB -0.227 28.490 28.738 -0.034 0.000 0.904 441 Q HN 0.314 nan 8.270 nan 0.000 0.420 442 L N -0.509 120.689 121.223 -0.041 0.000 2.127 442 L HA -0.100 4.233 4.340 -0.012 0.000 0.211 442 L C 1.397 178.257 176.870 -0.017 0.000 1.089 442 L CA 0.938 55.761 54.840 -0.028 0.000 0.757 442 L CB -0.785 41.253 42.059 -0.036 0.000 0.899 442 L HN 0.564 nan 8.230 nan 0.000 0.434 443 G N 0.120 108.907 108.800 -0.022 0.000 2.182 443 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.248 443 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.248 443 G C 0.209 175.103 174.900 -0.010 0.000 1.042 443 G CA 0.473 45.566 45.100 -0.013 0.000 0.775 443 G HN 0.338 nan 8.290 nan 0.000 0.501 444 T N -1.036 113.507 114.554 -0.018 0.000 2.927 444 T HA 0.644 4.987 4.350 -0.012 0.000 0.286 444 T C -0.503 174.192 174.700 -0.010 0.000 1.040 444 T CA -0.202 61.893 62.100 -0.008 0.000 1.010 444 T CB 1.786 70.655 68.868 0.001 0.000 1.177 444 T HN 0.285 nan 8.240 nan 0.000 0.546 445 E N 1.899 122.103 120.200 0.008 0.000 2.191 445 E HA 0.431 4.773 4.350 -0.012 0.000 0.263 445 E C -0.949 175.682 176.600 0.050 0.000 0.881 445 E CA -0.532 55.881 56.400 0.022 0.000 0.757 445 E CB 0.913 30.633 29.700 0.034 0.000 1.147 445 E HN 0.534 nan 8.360 nan 0.000 0.414 446 I N 4.683 125.294 120.570 0.068 0.000 2.297 446 I HA 0.240 4.403 4.170 -0.012 0.000 0.291 446 I C 0.120 176.421 176.117 0.306 0.000 1.033 446 I CA -0.474 60.921 61.300 0.159 0.000 1.253 446 I CB 0.879 38.969 38.000 0.149 0.000 1.396 446 I HN 0.237 nan 8.210 nan 0.000 0.476 447 K N 7.711 128.285 120.400 0.290 0.000 2.144 447 K HA 0.361 4.674 4.320 -0.012 0.000 0.270 447 K C -2.317 174.369 176.600 0.144 0.000 1.005 447 K CA -1.567 54.885 56.287 0.274 0.000 0.932 447 K CB 0.695 33.349 32.500 0.257 0.000 1.021 447 K HN 0.286 nan 8.250 nan 0.000 0.462 448 P HA -0.062 nan 4.420 nan 0.000 0.264 448 P C -0.046 177.012 177.300 -0.404 0.000 1.193 448 P CA 0.083 62.787 63.100 -0.661 0.000 0.763 448 P CB 0.381 31.826 31.700 -0.425 0.000 0.810 449 I N 5.885 126.168 120.570 -0.477 0.000 2.906 449 I HA -0.050 4.113 4.170 -0.012 0.000 0.301 449 I C -1.497 174.309 176.117 -0.517 0.000 1.221 449 I CA -0.724 60.219 61.300 -0.596 0.000 1.435 449 I CB 0.356 38.133 38.000 -0.371 0.000 1.345 449 I HN 0.373 nan 8.210 nan 0.000 0.558 450 P HA 0.297 nan 4.420 nan 0.000 0.287 450 P C 0.041 177.191 177.300 -0.251 0.000 1.296 450 P CA -0.562 62.327 63.100 -0.353 0.000 0.811 450 P CB 1.164 32.677 31.700 -0.313 0.000 1.211 451 S N -0.871 114.735 115.700 -0.157 0.000 2.355 451 S HA -0.061 4.402 4.470 -0.012 0.000 0.222 451 S C 0.699 175.247 174.600 -0.088 0.000 1.031 451 S CA 1.291 59.427 58.200 -0.108 0.000 0.993 451 S CB -0.585 62.572 63.200 -0.072 0.000 0.859 451 S HN 0.532 nan 8.310 nan 0.000 0.453 452 N N -0.194 118.461 118.700 -0.074 0.000 2.314 452 N HA 0.489 5.222 4.740 -0.012 0.000 0.294 452 N C -1.472 174.022 175.510 -0.026 0.000 1.029 452 N CA -0.270 52.759 53.050 -0.034 0.000 0.845 452 N CB 1.360 39.845 38.487 -0.004 0.000 1.321 452 N HN 0.047 nan 8.380 nan 0.000 0.481 453 I N 1.172 121.752 120.570 0.017 0.000 2.297 453 I HA 0.122 4.285 4.170 -0.012 0.000 0.291 453 I C 0.002 176.242 176.117 0.205 0.000 1.033 453 I CA -0.670 60.689 61.300 0.100 0.000 1.253 453 I CB 0.753 38.805 38.000 0.086 0.000 1.396 453 I HN 0.475 nan 8.210 nan 0.000 0.476 454 D N 6.826 127.335 120.400 0.181 0.000 2.536 454 D HA -0.086 4.547 4.640 -0.012 0.000 0.260 454 D C 1.250 177.681 176.300 0.218 0.000 1.270 454 D CA 0.632 54.729 54.000 0.161 0.000 0.934 454 D CB 0.702 41.574 40.800 0.120 0.000 1.129 454 D HN 0.386 nan 8.370 nan 0.000 0.533 455 K N 1.676 122.145 120.400 0.114 0.000 2.293 455 K HA -0.190 4.123 4.320 -0.012 0.000 0.204 455 K C 1.796 178.287 176.600 -0.182 0.000 1.045 455 K CA 1.359 57.562 56.287 -0.141 0.000 0.933 455 K CB -0.104 32.290 32.500 -0.175 0.000 0.736 455 K HN 0.519 nan 8.250 nan 0.000 0.463 456 S N 0.487 116.169 115.700 -0.030 0.000 2.561 456 S HA -0.000 4.463 4.470 -0.012 0.000 0.225 456 S C 1.724 176.346 174.600 0.038 0.000 0.977 456 S CA 0.351 58.539 58.200 -0.020 0.000 0.926 456 S CB -0.214 62.989 63.200 0.004 0.000 0.769 456 S HN 0.223 nan 8.310 nan 0.000 0.533 457 L N -0.184 121.119 121.223 0.133 0.000 2.395 457 L HA 0.109 4.442 4.340 -0.012 0.000 0.218 457 L C 1.915 178.945 176.870 0.268 0.000 1.130 457 L CA 0.967 55.925 54.840 0.196 0.000 0.826 457 L CB -0.271 41.928 42.059 0.234 0.000 0.941 457 L HN 0.736 nan 8.230 nan 0.000 0.451 458 Y N -4.596 115.731 120.300 0.045 0.000 2.580 458 Y HA 0.340 4.889 4.550 -0.002 0.000 0.290 458 Y C 0.091 176.020 175.900 0.048 0.000 0.981 458 Y CA -0.848 57.283 58.100 0.051 0.000 1.120 458 Y CB -0.196 38.301 38.460 0.062 0.000 1.415 458 Y HN -0.272 nan 8.280 nan 0.000 0.588 459 V N 3.544 123.168 119.914 -0.485 0.000 2.368 459 V HA 0.669 4.781 4.120 -0.012 0.000 0.266 459 V C 0.627 176.634 176.094 -0.146 0.000 1.045 459 V CA -0.562 61.529 62.300 -0.348 0.000 0.899 459 V CB 0.368 31.918 31.823 -0.455 0.000 1.006 459 V HN 0.465 nan 8.190 nan 0.000 0.470 460 A N 6.042 128.817 122.820 -0.074 0.000 2.505 460 A HA 0.420 4.733 4.320 -0.012 0.000 0.271 460 A C 0.681 178.238 177.584 -0.046 0.000 1.112 460 A CA 0.087 52.102 52.037 -0.037 0.000 0.781 460 A CB -0.598 18.393 19.000 -0.016 0.000 1.059 460 A HN 1.057 nan 8.150 nan 0.000 0.508 461 E N 0.000 120.176 120.200 -0.040 0.000 2.725 461 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 461 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 461 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 461 E HN 0.000 nan 8.360 nan 0.000 0.440