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 3mhv_1_C DATA FIRST_RESID 297 DATA SEQUENCE GSPDLAARTT MFEINVGDTP CVLTKEDYRT LGAMTEGYSG SDIAVVVKDA DATA SEQUENCE LMQPIRKIQS ATHFKDVSXX XXETRKLTPC SPGDDGAIEM SXXXXXXXXX DATA SEQUENCE XXPDLTIKDF LKAIKST 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 297 G HA2 0.000 nan 3.960 nan 0.000 0.244 297 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 297 G C 0.000 174.913 174.900 0.022 0.000 0.946 297 G CA 0.000 45.110 45.100 0.017 0.000 0.502 298 S N 1.378 117.096 115.700 0.029 0.000 2.713 298 S HA 0.780 5.256 4.470 0.009 0.000 0.283 298 S C -1.837 172.793 174.600 0.049 0.000 1.161 298 S CA -0.893 57.330 58.200 0.039 0.000 0.999 298 S CB 1.457 64.685 63.200 0.046 0.000 1.039 298 S HN 0.774 nan 8.310 nan 0.000 0.548 299 P HA 0.036 nan 4.420 nan 0.000 0.267 299 P C -1.016 176.327 177.300 0.072 0.000 1.195 299 P CA 0.120 63.258 63.100 0.064 0.000 0.773 299 P CB 0.270 32.017 31.700 0.078 0.000 0.837 300 D N 2.520 122.958 120.400 0.063 0.000 2.795 300 D HA 0.132 4.777 4.640 0.009 0.000 0.335 300 D C 1.031 177.365 176.300 0.057 0.000 1.262 300 D CA -0.843 53.192 54.000 0.057 0.000 0.885 300 D CB 0.151 40.976 40.800 0.042 0.000 1.047 300 D HN 0.402 nan 8.370 nan 0.000 0.500 301 L N -0.298 120.968 121.223 0.072 0.000 5.394 301 L HA -0.434 3.911 4.340 0.009 0.000 0.428 301 L C 1.531 178.435 176.870 0.056 0.000 0.929 301 L CA 1.826 56.703 54.840 0.060 0.000 1.462 301 L CB -0.991 41.090 42.059 0.037 0.000 1.520 301 L HN 0.404 nan 8.230 nan 0.000 0.636 302 A N -1.391 121.460 122.820 0.052 0.000 1.920 302 A HA 0.472 4.797 4.320 0.009 0.000 0.209 302 A C 2.091 179.708 177.584 0.056 0.000 1.229 302 A CA 1.114 53.177 52.037 0.043 0.000 0.671 302 A CB -0.476 18.542 19.000 0.030 0.000 0.886 302 A HN 0.618 nan 8.150 nan 0.000 0.461 303 A N -0.032 122.824 122.820 0.059 0.000 2.066 303 A HA -0.046 4.280 4.320 0.009 0.000 0.218 303 A C 2.114 179.754 177.584 0.093 0.000 1.157 303 A CA 1.071 53.145 52.037 0.062 0.000 0.670 303 A CB -0.371 18.660 19.000 0.052 0.000 0.804 303 A HN 0.483 nan 8.150 nan 0.000 0.453 304 R N -1.008 119.569 120.500 0.128 0.000 2.200 304 R HA -0.000 4.345 4.340 0.009 0.000 0.208 304 R C 1.792 178.296 176.300 0.340 0.000 1.033 304 R CA 1.287 57.514 56.100 0.213 0.000 1.000 304 R CB -0.388 30.048 30.300 0.227 0.000 0.906 304 R HN 0.463 nan 8.270 nan 0.000 0.462 305 T N 0.709 115.391 114.554 0.213 0.000 2.698 305 T HA -0.116 4.239 4.350 0.009 0.000 0.260 305 T C 2.028 176.858 174.700 0.216 0.000 1.044 305 T CA 2.058 64.281 62.100 0.205 0.000 1.149 305 T CB -0.338 68.583 68.868 0.088 0.000 0.864 305 T HN 0.411 nan 8.240 nan 0.000 0.419 306 T N 1.994 116.615 114.554 0.112 0.000 2.759 306 T HA -0.101 4.254 4.350 0.009 0.000 0.269 306 T C 2.046 176.805 174.700 0.099 0.000 1.042 306 T CA 1.166 63.301 62.100 0.060 0.000 1.140 306 T CB -0.639 68.244 68.868 0.025 0.000 0.864 306 T HN 0.269 nan 8.240 nan 0.000 0.455 307 M N 0.022 119.694 119.600 0.120 0.000 2.149 307 M HA 0.025 4.510 4.480 0.009 0.000 0.261 307 M C 2.017 178.352 176.300 0.059 0.000 1.064 307 M CA 1.693 57.026 55.300 0.055 0.000 1.102 307 M CB -0.694 31.904 32.600 -0.003 0.000 1.369 307 M HN 0.176 nan 8.290 nan 0.000 0.408 308 F N 0.786 120.819 119.950 0.139 0.000 2.146 308 F HA -0.151 4.380 4.527 0.007 0.000 0.298 308 F C 2.475 178.447 175.800 0.286 0.000 1.096 308 F CA 1.096 59.238 58.000 0.236 0.000 1.275 308 F CB -0.338 38.836 39.000 0.289 0.000 1.008 308 F HN 0.125 nan 8.300 nan 0.000 0.480 309 E N 0.678 121.087 120.200 0.348 0.000 1.995 309 E HA -0.239 4.117 4.350 0.009 0.000 0.207 309 E C 2.344 179.019 176.600 0.126 0.000 1.016 309 E CA 1.556 58.010 56.400 0.090 0.000 0.865 309 E CB -0.864 28.750 29.700 -0.144 0.000 0.797 309 E HN 0.163 nan 8.360 nan 0.000 0.491 310 I N 2.085 122.692 120.570 0.063 0.000 2.242 310 I HA -0.389 3.786 4.170 0.009 0.000 0.242 310 I C 1.966 178.123 176.117 0.066 0.000 0.998 310 I CA 1.674 63.003 61.300 0.048 0.000 1.283 310 I CB -1.711 36.306 38.000 0.028 0.000 0.985 310 I HN 0.270 nan 8.210 nan 0.000 0.415 311 N N 0.083 118.832 118.700 0.081 0.000 2.309 311 N HA -0.091 4.654 4.740 0.009 0.000 0.182 311 N C 1.914 177.497 175.510 0.121 0.000 1.018 311 N CA 1.000 54.093 53.050 0.072 0.000 0.876 311 N CB 0.208 38.712 38.487 0.030 0.000 0.972 311 N HN 0.260 nan 8.380 nan 0.000 0.434 312 V N 0.603 120.641 119.914 0.207 0.000 2.446 312 V HA 0.007 4.133 4.120 0.009 0.000 0.244 312 V C 1.814 178.003 176.094 0.158 0.000 1.039 312 V CA 1.302 63.751 62.300 0.247 0.000 1.045 312 V CB -0.940 31.116 31.823 0.388 0.000 0.681 312 V HN 0.474 nan 8.190 nan 0.000 0.459 313 G N 1.026 109.901 108.800 0.125 0.000 2.651 313 G HA2 -0.397 3.568 3.960 0.009 0.000 0.315 313 G HA3 -0.397 3.568 3.960 0.009 0.000 0.315 313 G C 0.602 175.546 174.900 0.073 0.000 1.258 313 G CA 0.713 45.858 45.100 0.075 0.000 1.002 313 G HN 0.410 nan 8.290 nan 0.000 0.551 314 D N 1.146 121.580 120.400 0.056 0.000 2.277 314 D HA 0.059 4.704 4.640 0.009 0.000 0.208 314 D C 1.444 177.780 176.300 0.060 0.000 0.962 314 D CA 1.169 55.198 54.000 0.048 0.000 0.865 314 D CB -0.552 40.268 40.800 0.033 0.000 0.939 314 D HN 0.438 nan 8.370 nan 0.000 0.510 315 T N 4.650 119.248 114.554 0.073 0.000 2.656 315 T HA -0.023 4.333 4.350 0.009 0.000 0.258 315 T C -2.204 172.545 174.700 0.083 0.000 1.020 315 T CA -0.564 61.582 62.100 0.078 0.000 1.191 315 T CB 0.337 69.266 68.868 0.100 0.000 1.004 315 T HN 0.124 nan 8.240 nan 0.000 0.498 316 P HA 0.113 nan 4.420 nan 0.000 0.256 316 P C 0.101 177.440 177.300 0.065 0.000 1.189 316 P CA -0.061 63.071 63.100 0.053 0.000 0.808 316 P CB -0.405 31.317 31.700 0.035 0.000 0.793 317 C N 1.644 120.986 119.300 0.069 0.000 3.258 317 C HA 0.718 5.183 4.460 0.009 0.000 0.376 317 C C 0.768 175.783 174.990 0.041 0.000 1.869 317 C CA -0.053 59.004 59.018 0.066 0.000 1.189 317 C CB 1.279 29.081 27.740 0.103 0.000 2.230 317 C HN 0.356 nan 8.230 nan 0.000 0.432 318 V N -1.904 118.018 119.914 0.014 0.000 3.663 318 V HA 0.369 4.495 4.120 0.009 0.000 0.353 318 V C -0.391 175.687 176.094 -0.026 0.000 1.551 318 V CA -0.099 62.205 62.300 0.005 0.000 1.331 318 V CB -0.291 31.531 31.823 -0.001 0.000 1.059 318 V HN 0.780 nan 8.190 nan 0.000 0.502 319 L N 3.899 125.066 121.223 -0.093 0.000 2.654 319 L HA 0.284 4.629 4.340 0.009 0.000 0.271 319 L C 1.297 178.172 176.870 0.009 0.000 1.169 319 L CA 1.673 56.380 54.840 -0.221 0.000 0.947 319 L CB -0.453 41.190 42.059 -0.692 0.000 1.232 319 L HN 0.731 nan 8.230 nan 0.000 0.486 320 T N 0.531 115.084 114.554 -0.002 0.000 2.766 320 T HA 0.166 4.521 4.350 0.009 0.000 0.295 320 T C 1.450 176.249 174.700 0.166 0.000 1.024 320 T CA -0.723 61.418 62.100 0.069 0.000 1.018 320 T CB 1.297 70.172 68.868 0.013 0.000 1.002 320 T HN 0.424 nan 8.240 nan 0.000 0.532 321 K N 1.203 121.686 120.400 0.138 0.000 2.089 321 K HA -0.213 4.112 4.320 0.009 0.000 0.210 321 K C 2.159 178.829 176.600 0.118 0.000 1.048 321 K CA 2.198 58.568 56.287 0.138 0.000 0.926 321 K CB -0.536 31.976 32.500 0.019 0.000 0.714 321 K HN 0.816 nan 8.250 nan 0.000 0.448 322 E N 0.986 121.209 120.200 0.037 0.000 2.086 322 E HA -0.230 4.125 4.350 0.009 0.000 0.205 322 E C 1.744 178.315 176.600 -0.048 0.000 1.027 322 E CA 1.672 58.066 56.400 -0.011 0.000 0.830 322 E CB -0.272 29.410 29.700 -0.029 0.000 0.751 322 E HN 0.370 nan 8.360 nan 0.000 0.456 323 D N 0.243 120.587 120.400 -0.093 0.000 2.123 323 D HA -0.178 4.467 4.640 0.009 0.000 0.196 323 D C 1.979 178.084 176.300 -0.324 0.000 0.992 323 D CA 1.315 55.173 54.000 -0.237 0.000 0.833 323 D CB -0.408 40.182 40.800 -0.350 0.000 0.954 323 D HN 0.305 nan 8.370 nan 0.000 0.455 324 Y N 1.385 121.545 120.300 -0.234 0.000 2.242 324 Y HA -0.084 4.472 4.550 0.010 0.000 0.291 324 Y C 2.552 178.305 175.900 -0.246 0.000 1.137 324 Y CA 0.748 58.687 58.100 -0.269 0.000 1.181 324 Y CB -0.086 38.280 38.460 -0.157 0.000 0.989 324 Y HN -0.123 nan 8.280 nan 0.000 0.527 325 R N -0.465 120.035 120.500 0.000 0.000 2.105 325 R HA -0.124 4.221 4.340 0.009 0.000 0.239 325 R C 1.961 178.204 176.300 -0.095 0.000 1.135 325 R CA 1.719 57.799 56.100 -0.034 0.000 0.967 325 R CB -1.518 28.769 30.300 -0.022 0.000 0.861 325 R HN 0.324 nan 8.270 nan 0.000 0.442 326 T N 2.143 116.610 114.554 -0.144 0.000 2.668 326 T HA -0.005 4.350 4.350 0.009 0.000 0.262 326 T C 2.069 176.623 174.700 -0.243 0.000 1.045 326 T CA 0.876 62.876 62.100 -0.166 0.000 1.152 326 T CB -0.233 68.534 68.868 -0.168 0.000 0.864 326 T HN 0.119 nan 8.240 nan 0.000 0.419 327 L N 0.921 121.897 121.223 -0.411 0.000 2.353 327 L HA -0.008 4.337 4.340 0.009 0.000 0.220 327 L C 2.779 179.271 176.870 -0.630 0.000 1.133 327 L CA 0.879 55.320 54.840 -0.665 0.000 0.798 327 L CB -0.706 40.639 42.059 -1.190 0.000 0.922 327 L HN 0.368 nan 8.230 nan 0.000 0.445 328 G N -0.613 107.970 108.800 -0.362 0.000 2.394 328 G HA2 -0.138 3.828 3.960 0.009 0.000 0.215 328 G HA3 -0.138 3.828 3.960 0.009 0.000 0.215 328 G C 1.747 176.624 174.900 -0.039 0.000 1.165 328 G CA 0.676 45.722 45.100 -0.091 0.000 0.784 328 G HN 0.443 nan 8.290 nan 0.000 0.535 329 A N 0.762 123.539 122.820 -0.072 0.000 1.930 329 A HA 0.169 4.494 4.320 0.009 0.000 0.215 329 A C 2.391 179.953 177.584 -0.037 0.000 1.176 329 A CA 1.339 53.356 52.037 -0.034 0.000 0.632 329 A CB -0.298 18.681 19.000 -0.036 0.000 0.819 329 A HN 0.275 nan 8.150 nan 0.000 0.445 330 M N 0.725 120.273 119.600 -0.087 0.000 2.195 330 M HA -0.121 4.364 4.480 0.009 0.000 0.260 330 M C 1.780 178.023 176.300 -0.095 0.000 1.066 330 M CA 1.951 57.202 55.300 -0.082 0.000 1.089 330 M CB -1.563 30.961 32.600 -0.126 0.000 1.377 330 M HN 0.629 nan 8.290 nan 0.000 0.411 331 T N -2.552 111.916 114.554 -0.144 0.000 3.278 331 T HA 0.145 4.500 4.350 0.009 0.000 0.251 331 T C 0.446 175.233 174.700 0.144 0.000 1.039 331 T CA -0.288 61.659 62.100 -0.256 0.000 0.935 331 T CB -0.140 68.561 68.868 -0.278 0.000 1.034 331 T HN 0.039 nan 8.240 nan 0.000 0.575 332 E N 1.774 122.056 120.200 0.137 0.000 2.585 332 E HA 0.273 4.628 4.350 0.009 0.000 0.252 332 E C 1.413 178.144 176.600 0.219 0.000 0.981 332 E CA 1.197 57.688 56.400 0.151 0.000 0.943 332 E CB 0.144 29.901 29.700 0.095 0.000 0.923 332 E HN 0.718 nan 8.360 nan 0.000 0.486 333 G N 3.486 112.399 108.800 0.188 0.000 2.157 333 G HA2 -0.295 3.670 3.960 0.009 0.000 0.239 333 G HA3 -0.295 3.670 3.960 0.009 0.000 0.239 333 G C -0.023 174.972 174.900 0.157 0.000 0.982 333 G CA 0.075 45.260 45.100 0.143 0.000 0.650 333 G HN 0.450 nan 8.290 nan 0.000 0.527 334 Y N 1.376 121.707 120.300 0.050 0.000 2.295 334 Y HA 0.601 5.156 4.550 0.008 0.000 0.331 334 Y C 1.123 177.039 175.900 0.027 0.000 1.311 334 Y CA 0.042 58.168 58.100 0.043 0.000 1.430 334 Y CB 1.381 39.882 38.460 0.068 0.000 1.339 334 Y HN 0.438 nan 8.280 nan 0.000 0.552 335 S N -0.702 115.082 115.700 0.140 0.000 2.726 335 S HA 0.543 5.018 4.470 0.009 0.000 0.308 335 S C 1.046 175.684 174.600 0.063 0.000 1.115 335 S CA -0.289 57.955 58.200 0.072 0.000 0.965 335 S CB 1.337 64.547 63.200 0.018 0.000 1.145 335 S HN 0.855 nan 8.310 nan 0.000 0.532 336 G N 1.350 110.168 108.800 0.029 0.000 2.459 336 G HA2 -0.196 3.769 3.960 0.009 0.000 0.217 336 G HA3 -0.196 3.769 3.960 0.009 0.000 0.217 336 G C 1.524 176.416 174.900 -0.013 0.000 1.183 336 G CA 1.279 46.381 45.100 0.002 0.000 0.776 336 G HN 1.015 nan 8.290 nan 0.000 0.552 337 S N 1.315 117.012 115.700 -0.005 0.000 2.359 337 S HA -0.157 4.319 4.470 0.009 0.000 0.224 337 S C 1.785 176.382 174.600 -0.005 0.000 1.035 337 S CA 1.565 59.758 58.200 -0.011 0.000 1.018 337 S CB -0.465 62.729 63.200 -0.011 0.000 0.876 337 S HN 0.402 nan 8.310 nan 0.000 0.448 338 D N 2.193 122.605 120.400 0.021 0.000 2.157 338 D HA -0.094 4.552 4.640 0.009 0.000 0.197 338 D C 2.031 178.383 176.300 0.085 0.000 0.995 338 D CA 1.474 55.523 54.000 0.080 0.000 0.860 338 D CB -0.681 40.205 40.800 0.142 0.000 1.016 338 D HN 0.361 nan 8.370 nan 0.000 0.452 339 I N 1.331 121.933 120.570 0.055 0.000 2.229 339 I HA -0.329 3.846 4.170 0.009 0.000 0.250 339 I C 2.481 178.421 176.117 -0.296 0.000 1.096 339 I CA 1.314 62.460 61.300 -0.256 0.000 1.358 339 I CB -0.281 37.475 38.000 -0.407 0.000 1.047 339 I HN -0.024 nan 8.210 nan 0.000 0.422 340 A N 0.174 122.902 122.820 -0.152 0.000 1.897 340 A HA -0.094 4.231 4.320 0.009 0.000 0.215 340 A C 2.421 179.957 177.584 -0.080 0.000 1.181 340 A CA 1.389 53.358 52.037 -0.113 0.000 0.620 340 A CB -0.748 18.213 19.000 -0.064 0.000 0.821 340 A HN 0.224 nan 8.150 nan 0.000 0.443 341 V N -0.152 119.733 119.914 -0.048 0.000 2.237 341 V HA -0.256 3.869 4.120 0.009 0.000 0.245 341 V C 2.555 178.624 176.094 -0.041 0.000 1.046 341 V CA 1.989 64.271 62.300 -0.030 0.000 1.007 341 V CB -1.057 30.764 31.823 -0.005 0.000 0.638 341 V HN 0.361 nan 8.190 nan 0.000 0.445 342 V N 0.431 120.332 119.914 -0.022 0.000 2.242 342 V HA -0.356 3.769 4.120 0.009 0.000 0.257 342 V C 2.365 178.409 176.094 -0.084 0.000 1.073 342 V CA 2.623 64.914 62.300 -0.014 0.000 1.058 342 V CB -0.969 30.860 31.823 0.009 0.000 0.664 342 V HN 0.462 nan 8.190 nan 0.000 0.451 343 V N -0.419 119.423 119.914 -0.121 0.000 2.594 343 V HA -0.205 3.921 4.120 0.009 0.000 0.253 343 V C 2.330 178.319 176.094 -0.175 0.000 1.069 343 V CA 2.077 64.278 62.300 -0.165 0.000 1.082 343 V CB -0.859 30.937 31.823 -0.045 0.000 0.680 343 V HN 0.517 nan 8.190 nan 0.000 0.469 344 K N 0.770 121.105 120.400 -0.109 0.000 2.155 344 K HA -0.133 4.192 4.320 0.009 0.000 0.203 344 K C 1.887 178.429 176.600 -0.096 0.000 1.052 344 K CA 1.344 57.581 56.287 -0.083 0.000 0.948 344 K CB -0.535 31.934 32.500 -0.052 0.000 0.728 344 K HN 0.466 nan 8.250 nan 0.000 0.448 345 D N 0.127 120.468 120.400 -0.099 0.000 2.084 345 D HA -0.052 4.593 4.640 0.009 0.000 0.196 345 D C 0.304 176.522 176.300 -0.136 0.000 0.985 345 D CA 0.945 54.892 54.000 -0.088 0.000 0.826 345 D CB -0.102 40.663 40.800 -0.058 0.000 0.978 345 D HN 0.240 nan 8.370 nan 0.000 0.456 346 A N -0.186 122.492 122.820 -0.238 0.000 2.455 346 A HA 0.337 4.663 4.320 0.009 0.000 0.244 346 A C 0.205 177.618 177.584 -0.285 0.000 1.099 346 A CA -0.118 51.702 52.037 -0.361 0.000 0.786 346 A CB 0.059 18.544 19.000 -0.859 0.000 1.051 346 A HN 0.344 nan 8.150 nan 0.000 0.508 347 L N -2.291 118.799 121.223 -0.222 0.000 0.587 347 L HA -0.226 4.119 4.340 0.009 0.000 0.356 347 L C 1.057 177.880 176.870 -0.079 0.000 0.981 347 L CA 1.234 56.007 54.840 -0.111 0.000 1.223 347 L CB -1.101 40.897 42.059 -0.102 0.000 0.020 347 L HN 1.123 nan 8.230 nan 0.000 0.091 348 M N -2.886 116.687 119.600 -0.045 0.000 2.862 348 M HA -0.355 4.130 4.480 0.009 0.000 0.169 348 M C 1.229 177.512 176.300 -0.029 0.000 0.663 348 M CA 2.121 57.401 55.300 -0.033 0.000 0.641 348 M CB -0.663 31.913 32.600 -0.038 0.000 2.326 348 M HN 0.750 nan 8.290 nan 0.000 0.289 349 Q N -0.871 118.906 119.800 -0.038 0.000 2.084 349 Q HA 0.119 4.464 4.340 0.009 0.000 0.194 349 Q C -0.628 175.365 176.000 -0.012 0.000 0.969 349 Q CA 1.514 57.301 55.803 -0.026 0.000 0.829 349 Q CB -1.363 27.353 28.738 -0.037 0.000 0.904 349 Q HN 0.356 nan 8.270 nan 0.000 0.464 350 P HA -0.157 nan 4.420 nan 0.000 0.217 350 P C 1.148 178.439 177.300 -0.015 0.000 1.148 350 P CA 1.158 64.251 63.100 -0.011 0.000 0.834 350 P CB -0.027 31.668 31.700 -0.008 0.000 0.783 351 I N -1.337 119.227 120.570 -0.010 0.000 2.333 351 I HA -0.133 4.043 4.170 0.009 0.000 0.246 351 I C 2.415 178.538 176.117 0.010 0.000 1.106 351 I CA 1.316 62.614 61.300 -0.004 0.000 1.411 351 I CB -0.688 37.310 38.000 -0.004 0.000 1.082 351 I HN -0.178 nan 8.210 nan 0.000 0.420 352 R N 0.534 121.039 120.500 0.009 0.000 2.081 352 R HA -0.163 4.182 4.340 0.009 0.000 0.235 352 R C 2.221 178.543 176.300 0.037 0.000 1.131 352 R CA 1.176 57.289 56.100 0.021 0.000 0.960 352 R CB -0.459 29.848 30.300 0.012 0.000 0.856 352 R HN 0.349 nan 8.270 nan 0.000 0.436 353 K N 0.739 121.157 120.400 0.030 0.000 2.113 353 K HA -0.179 4.146 4.320 0.009 0.000 0.208 353 K C 2.117 178.767 176.600 0.084 0.000 1.047 353 K CA 1.720 58.034 56.287 0.045 0.000 0.928 353 K CB -0.266 32.246 32.500 0.020 0.000 0.716 353 K HN 0.265 nan 8.250 nan 0.000 0.446 354 I N -1.307 119.297 120.570 0.057 0.000 3.419 354 I HA -0.095 4.080 4.170 0.009 0.000 0.286 354 I C 1.701 177.947 176.117 0.215 0.000 1.268 354 I CA 0.859 62.222 61.300 0.105 0.000 1.414 354 I CB 0.073 38.040 38.000 -0.056 0.000 1.074 354 I HN 0.019 nan 8.210 nan 0.000 0.457 355 Q N 1.065 120.940 119.800 0.124 0.000 2.123 355 Q HA -0.044 4.302 4.340 0.009 0.000 0.196 355 Q C 2.357 178.412 176.000 0.091 0.000 0.958 355 Q CA 1.652 57.515 55.803 0.101 0.000 0.841 355 Q CB -0.032 28.741 28.738 0.058 0.000 0.915 355 Q HN 0.757 nan 8.270 nan 0.000 0.455 356 S N 0.519 116.270 115.700 0.085 0.000 2.387 356 S HA 0.172 4.648 4.470 0.009 0.000 0.221 356 S C 1.184 175.832 174.600 0.080 0.000 1.041 356 S CA 0.095 58.334 58.200 0.065 0.000 0.959 356 S CB -0.114 63.116 63.200 0.051 0.000 0.843 356 S HN 0.235 nan 8.310 nan 0.000 0.488 357 A N 2.323 125.222 122.820 0.132 0.000 2.473 357 A HA 0.462 4.788 4.320 0.009 0.000 0.282 357 A C 0.029 177.690 177.584 0.128 0.000 1.163 357 A CA -0.062 52.073 52.037 0.164 0.000 0.827 357 A CB -0.559 18.578 19.000 0.229 0.000 1.098 357 A HN 0.360 nan 8.150 nan 0.000 0.515 358 T N 4.527 119.076 114.554 -0.008 0.000 3.145 358 T HA 0.469 4.824 4.350 0.009 0.000 0.348 358 T C -0.688 173.881 174.700 -0.217 0.000 1.299 358 T CA 0.272 62.234 62.100 -0.230 0.000 1.037 358 T CB -0.552 68.209 68.868 -0.179 0.000 1.122 358 T HN 0.679 nan 8.240 nan 0.000 0.600 359 H N 2.144 120.978 119.070 -0.392 0.000 4.296 359 H HA 0.101 4.657 4.556 -0.000 0.000 0.580 359 H C -1.915 173.466 175.328 0.088 0.000 1.882 359 H CA -0.539 55.410 56.048 -0.165 0.000 1.616 359 H CB -0.044 29.704 29.762 -0.024 0.000 3.307 359 H HN 0.312 nan 8.280 nan 0.000 0.439 360 F N 2.019 122.049 119.950 0.133 0.000 2.532 360 F HA 0.480 5.013 4.527 0.010 0.000 0.321 360 F C 0.488 176.335 175.800 0.078 0.000 1.089 360 F CA -0.850 57.200 58.000 0.083 0.000 0.926 360 F CB 1.913 40.939 39.000 0.044 0.000 1.168 360 F HN 0.260 nan 8.300 nan 0.000 0.459 361 K N 0.867 121.418 120.400 0.252 0.000 2.166 361 K HA 0.386 4.712 4.320 0.009 0.000 0.245 361 K C -1.327 175.330 176.600 0.095 0.000 0.967 361 K CA -0.637 55.734 56.287 0.141 0.000 0.863 361 K CB 1.368 33.922 32.500 0.090 0.000 1.107 361 K HN 0.558 nan 8.250 nan 0.000 0.436 362 D N 2.346 122.787 120.400 0.070 0.000 2.274 362 D HA 0.204 4.849 4.640 0.009 0.000 0.239 362 D C -0.436 175.880 176.300 0.027 0.000 1.104 362 D CA -0.376 53.651 54.000 0.045 0.000 0.840 362 D CB 1.540 42.366 40.800 0.044 0.000 1.100 362 D HN 0.237 nan 8.370 nan 0.000 0.477 363 V N 2.688 122.610 119.914 0.013 0.000 3.253 363 V HA 0.094 4.220 4.120 0.009 0.000 0.320 363 V C 1.166 177.262 176.094 0.003 0.000 1.442 363 V CA -0.336 61.967 62.300 0.006 0.000 1.097 363 V CB -0.138 31.684 31.823 -0.001 0.000 1.008 363 V HN 0.584 nan 8.190 nan 0.000 0.463 370 T N 4.272 118.829 114.554 0.004 0.000 2.294 370 T HA -0.127 4.229 4.350 0.009 0.000 0.201 370 T C -0.299 174.405 174.700 0.008 0.000 1.146 370 T CA 1.217 63.321 62.100 0.007 0.000 2.461 370 T CB -0.759 68.113 68.868 0.007 0.000 0.998 370 T HN 0.218 nan 8.240 nan 0.000 0.396 371 R N 1.227 121.733 120.500 0.009 0.000 1.005 371 R HA -0.122 4.224 4.340 0.009 0.000 0.429 371 R C -0.760 175.544 176.300 0.007 0.000 1.360 371 R CA -0.030 56.077 56.100 0.013 0.000 1.140 371 R CB -0.438 29.872 30.300 0.018 0.000 3.349 371 R HN 0.721 nan 8.270 nan 0.000 0.512 372 K N 2.588 122.991 120.400 0.005 0.000 2.865 372 K HA 0.207 4.532 4.320 0.009 0.000 0.259 372 K C -0.665 175.924 176.600 -0.017 0.000 1.236 372 K CA -0.448 55.833 56.287 -0.011 0.000 1.024 372 K CB 0.747 33.237 32.500 -0.015 0.000 1.344 372 K HN 0.368 nan 8.250 nan 0.000 0.558 373 L N 0.364 121.581 121.223 -0.010 0.000 2.371 373 L HA 0.625 4.971 4.340 0.009 0.000 0.272 373 L C 0.442 177.212 176.870 -0.168 0.000 1.124 373 L CA -0.399 54.439 54.840 -0.002 0.000 0.816 373 L CB 0.608 42.737 42.059 0.117 0.000 1.129 373 L HN 0.423 nan 8.230 nan 0.000 0.448 374 T N -0.541 113.895 114.554 -0.196 0.000 2.841 374 T HA 0.544 4.899 4.350 0.009 0.000 0.296 374 T C -2.971 171.550 174.700 -0.298 0.000 1.166 374 T CA -2.256 59.596 62.100 -0.413 0.000 1.007 374 T CB 1.851 70.592 68.868 -0.211 0.000 1.253 374 T HN 0.307 nan 8.240 nan 0.000 0.511 375 P HA 0.323 nan 4.420 nan 0.000 0.261 375 P C -0.217 177.170 177.300 0.146 0.000 1.183 375 P CA -0.259 62.925 63.100 0.139 0.000 0.761 375 P CB -0.193 31.556 31.700 0.081 0.000 0.785 376 C N 0.795 120.227 119.300 0.220 0.000 3.241 376 C HA 0.770 5.235 4.460 0.009 0.000 0.312 376 C C 0.718 175.741 174.990 0.054 0.000 1.350 376 C CA -0.677 58.403 59.018 0.104 0.000 1.415 376 C CB 1.208 28.999 27.740 0.085 0.000 1.770 376 C HN 0.608 nan 8.230 nan 0.000 0.466 377 S N 1.214 116.909 115.700 -0.007 0.000 2.650 377 S HA 0.501 4.976 4.470 0.009 0.000 0.251 377 S C -1.883 172.604 174.600 -0.188 0.000 1.325 377 S CA 0.147 58.306 58.200 -0.067 0.000 0.967 377 S CB -0.294 62.873 63.200 -0.054 0.000 1.000 377 S HN 0.824 nan 8.310 nan 0.000 0.584 378 P HA 0.278 nan 4.420 nan 0.000 0.286 378 P C 0.311 177.486 177.300 -0.209 0.000 1.269 378 P CA 0.292 63.092 63.100 -0.501 0.000 0.908 378 P CB 0.042 31.199 31.700 -0.904 0.000 1.395 379 G N 0.686 109.409 108.800 -0.129 0.000 3.286 379 G HA2 0.326 4.291 3.960 0.009 0.000 0.303 379 G HA3 0.326 4.291 3.960 0.009 0.000 0.303 379 G C -0.831 174.040 174.900 -0.048 0.000 0.974 379 G CA 0.093 45.152 45.100 -0.067 0.000 1.635 379 G HN -0.061 nan 8.290 nan 0.000 0.535 380 D N 1.066 121.442 120.400 -0.040 0.000 2.937 380 D HA 0.042 4.688 4.640 0.009 0.000 0.215 380 D C -1.322 174.973 176.300 -0.008 0.000 1.274 380 D CA -0.557 53.432 54.000 -0.018 0.000 0.869 380 D CB 2.480 43.272 40.800 -0.012 0.000 1.675 380 D HN 0.206 nan 8.370 nan 0.000 0.538 381 D N 0.502 120.902 120.400 0.001 0.000 2.570 381 D HA 0.258 4.903 4.640 0.009 0.000 0.243 381 D C 1.314 177.627 176.300 0.021 0.000 1.171 381 D CA 2.241 56.247 54.000 0.009 0.000 0.879 381 D CB 0.208 41.013 40.800 0.008 0.000 1.143 381 D HN 0.677 nan 8.370 nan 0.000 0.511 382 G N 2.691 111.508 108.800 0.028 0.000 2.194 382 G HA2 -0.189 3.776 3.960 0.009 0.000 0.236 382 G HA3 -0.189 3.776 3.960 0.009 0.000 0.236 382 G C 0.551 175.495 174.900 0.073 0.000 0.987 382 G CA 0.228 45.355 45.100 0.045 0.000 0.635 382 G HN 1.158 nan 8.290 nan 0.000 0.520 383 A N 0.714 123.579 122.820 0.075 0.000 2.589 383 A HA 0.286 4.611 4.320 0.009 0.000 0.265 383 A C 0.595 178.311 177.584 0.221 0.000 0.973 383 A CA 1.068 53.194 52.037 0.149 0.000 0.902 383 A CB -0.193 18.818 19.000 0.018 0.000 0.846 383 A HN 0.905 nan 8.150 nan 0.000 0.489 384 I N 3.505 124.206 120.570 0.218 0.000 2.371 384 I HA 0.169 4.344 4.170 0.009 0.000 0.282 384 I C 0.651 176.741 176.117 -0.045 0.000 1.031 384 I CA -0.265 61.091 61.300 0.093 0.000 1.180 384 I CB 0.952 38.996 38.000 0.073 0.000 1.336 384 I HN 0.707 nan 8.210 nan 0.000 0.467 385 E N 8.275 128.336 120.200 -0.231 0.000 2.491 385 E HA 0.196 4.551 4.350 0.009 0.000 0.250 385 E C -0.657 175.730 176.600 -0.355 0.000 1.061 385 E CA 0.436 56.495 56.400 -0.569 0.000 0.942 385 E CB 0.371 29.758 29.700 -0.520 0.000 0.957 385 E HN 0.596 nan 8.360 nan 0.000 0.480 386 M N 0.814 120.151 119.600 -0.439 0.000 2.447 386 M HA 0.250 4.735 4.480 0.009 0.000 0.292 386 M C -1.037 174.911 176.300 -0.586 0.000 1.083 386 M CA -0.644 54.434 55.300 -0.371 0.000 0.907 386 M CB 1.428 33.898 32.600 -0.216 0.000 1.829 386 M HN 0.052 nan 8.290 nan 0.000 0.518 400 D N -0.120 120.279 120.400 -0.003 0.000 2.229 400 D HA 0.435 5.081 4.640 0.009 0.000 0.249 400 D C -0.098 176.221 176.300 0.032 0.000 1.027 400 D CA -0.498 53.510 54.000 0.013 0.000 0.923 400 D CB 1.024 41.829 40.800 0.008 0.000 1.174 400 D HN 0.194 nan 8.370 nan 0.000 0.443 401 L N 2.081 123.338 121.223 0.056 0.000 2.387 401 L HA 0.182 4.527 4.340 0.009 0.000 0.267 401 L C -0.108 176.814 176.870 0.087 0.000 1.197 401 L CA -0.083 54.822 54.840 0.109 0.000 1.070 401 L CB -0.395 41.774 42.059 0.183 0.000 1.349 401 L HN 0.462 nan 8.230 nan 0.000 0.422 402 T N 2.510 117.098 114.554 0.057 0.000 2.828 402 T HA 0.021 4.376 4.350 0.009 0.000 0.290 402 T C 1.503 176.204 174.700 0.002 0.000 1.019 402 T CA -0.459 61.646 62.100 0.008 0.000 1.031 402 T CB 1.650 70.520 68.868 0.004 0.000 1.001 402 T HN 0.385 nan 8.240 nan 0.000 0.531 403 I N 1.765 122.281 120.570 -0.090 0.000 2.423 403 I HA -0.161 4.015 4.170 0.009 0.000 0.254 403 I C 2.236 178.344 176.117 -0.015 0.000 1.151 403 I CA 1.683 62.890 61.300 -0.155 0.000 1.421 403 I CB -0.576 37.299 38.000 -0.208 0.000 1.079 403 I HN 0.733 nan 8.210 nan 0.000 0.431 404 K N -0.052 120.352 120.400 0.006 0.000 2.281 404 K HA -0.201 4.125 4.320 0.009 0.000 0.203 404 K C 1.177 177.820 176.600 0.072 0.000 1.046 404 K CA 1.967 58.270 56.287 0.027 0.000 0.938 404 K CB -0.302 32.206 32.500 0.013 0.000 0.737 404 K HN 0.249 nan 8.250 nan 0.000 0.458 405 D N 0.442 120.922 120.400 0.134 0.000 2.137 405 D HA -0.047 4.599 4.640 0.009 0.000 0.202 405 D C 1.290 177.672 176.300 0.137 0.000 0.970 405 D CA 0.962 55.039 54.000 0.128 0.000 0.837 405 D CB -0.149 40.733 40.800 0.136 0.000 0.981 405 D HN 0.179 nan 8.370 nan 0.000 0.475 406 F N 0.481 120.412 119.950 -0.030 0.000 2.365 406 F HA -0.020 4.513 4.527 0.010 0.000 0.300 406 F C 2.056 177.848 175.800 -0.014 0.000 1.090 406 F CA 0.284 58.279 58.000 -0.007 0.000 1.408 406 F CB -0.294 38.682 39.000 -0.041 0.000 1.060 406 F HN 0.001 nan 8.300 nan 0.000 0.534 407 L N 0.669 121.979 121.223 0.146 0.000 2.017 407 L HA -0.216 4.129 4.340 0.009 0.000 0.208 407 L C 2.434 179.334 176.870 0.049 0.000 1.073 407 L CA 1.860 56.736 54.840 0.060 0.000 0.745 407 L CB -1.091 40.984 42.059 0.027 0.000 0.894 407 L HN 0.173 nan 8.230 nan 0.000 0.432 408 K N 0.131 120.557 120.400 0.043 0.000 2.001 408 K HA -0.174 4.151 4.320 0.009 0.000 0.214 408 K C 1.702 178.320 176.600 0.029 0.000 1.050 408 K CA 1.882 58.186 56.287 0.028 0.000 0.934 408 K CB -0.261 32.250 32.500 0.018 0.000 0.718 408 K HN 0.260 nan 8.250 nan 0.000 0.443 409 A N 0.830 123.661 122.820 0.019 0.000 2.264 409 A HA -0.009 4.316 4.320 0.009 0.000 0.207 409 A C 1.672 179.292 177.584 0.060 0.000 1.196 409 A CA 0.609 52.657 52.037 0.018 0.000 0.778 409 A CB -0.525 18.457 19.000 -0.030 0.000 0.779 409 A HN 0.361 nan 8.150 nan 0.000 0.483 410 I N -0.455 120.159 120.570 0.073 0.000 2.585 410 I HA -0.099 4.076 4.170 0.009 0.000 0.254 410 I C 2.304 178.491 176.117 0.116 0.000 1.129 410 I CA 1.595 62.955 61.300 0.101 0.000 1.455 410 I CB -0.861 37.177 38.000 0.064 0.000 1.111 410 I HN 0.511 nan 8.210 nan 0.000 0.433 411 K N 1.701 122.147 120.400 0.078 0.000 2.044 411 K HA -0.076 4.249 4.320 0.009 0.000 0.204 411 K C 1.740 178.376 176.600 0.060 0.000 1.049 411 K CA 1.450 57.778 56.287 0.068 0.000 0.945 411 K CB -0.013 32.514 32.500 0.046 0.000 0.724 411 K HN 0.235 nan 8.250 nan 0.000 0.440 412 S N 0.643 116.372 115.700 0.048 0.000 2.894 412 S HA -0.015 4.460 4.470 0.009 0.000 0.231 412 S C 0.251 174.874 174.600 0.039 0.000 0.971 412 S CA 0.231 58.452 58.200 0.035 0.000 1.005 412 S CB -0.896 62.317 63.200 0.023 0.000 0.799 412 S HN 0.495 nan 8.310 nan 0.000 0.527 413 T N 0.000 114.590 114.554 0.059 0.000 3.816 413 T HA 0.000 4.355 4.350 0.009 0.000 0.228 413 T CA 0.000 62.135 62.100 0.058 0.000 1.349 413 T CB 0.000 68.920 68.868 0.087 0.000 0.612 413 T HN 0.000 nan 8.240 nan 0.000 0.658