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 3nbs_1_C DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 D N 0.684 121.085 120.400 0.002 0.000 2.396 2 D HA 0.307 4.946 4.640 -0.002 0.000 0.225 2 D C 1.622 177.922 176.300 -0.001 0.000 1.121 2 D CA -0.401 53.598 54.000 -0.001 0.000 0.853 2 D CB 1.703 42.505 40.800 0.004 0.000 1.043 2 D HN 0.023 nan 8.370 nan 0.000 0.500 3 V N 4.410 124.318 119.914 -0.010 0.000 2.287 3 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 3 V C 2.418 178.510 176.094 -0.003 0.000 1.053 3 V CA 2.244 64.535 62.300 -0.015 0.000 1.027 3 V CB -0.543 31.262 31.823 -0.030 0.000 0.646 3 V HN 0.693 nan 8.190 nan 0.000 0.447 4 E N 0.354 120.554 120.200 -0.000 0.000 2.085 4 E HA -0.284 4.065 4.350 -0.002 0.000 0.194 4 E C 2.219 178.829 176.600 0.018 0.000 0.994 4 E CA 1.694 58.099 56.400 0.008 0.000 0.801 4 E CB -0.129 29.574 29.700 0.006 0.000 0.743 4 E HN 0.597 nan 8.360 nan 0.000 0.453 5 K N -0.294 120.116 120.400 0.018 0.000 2.103 5 K HA -0.039 4.280 4.320 -0.002 0.000 0.204 5 K C 2.196 178.819 176.600 0.038 0.000 1.052 5 K CA 0.917 57.219 56.287 0.025 0.000 0.945 5 K CB -0.179 32.332 32.500 0.019 0.000 0.722 5 K HN 0.263 nan 8.250 nan 0.000 0.443 6 G N 1.991 110.813 108.800 0.038 0.000 2.418 6 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 6 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 6 G C 1.421 176.377 174.900 0.094 0.000 1.158 6 G CA 0.608 45.744 45.100 0.059 0.000 0.771 6 G HN 0.205 nan 8.290 nan 0.000 0.545 7 K N 0.747 121.187 120.400 0.067 0.000 2.063 7 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 7 K C 2.402 179.083 176.600 0.134 0.000 1.048 7 K CA 1.662 58.003 56.287 0.091 0.000 0.928 7 K CB -0.248 32.277 32.500 0.042 0.000 0.713 7 K HN 0.315 nan 8.250 nan 0.000 0.442 8 K N 0.805 121.257 120.400 0.086 0.000 2.032 8 K HA -0.143 4.176 4.320 -0.002 0.000 0.209 8 K C 2.140 178.786 176.600 0.076 0.000 1.048 8 K CA 1.616 57.946 56.287 0.071 0.000 0.927 8 K CB -0.147 32.380 32.500 0.044 0.000 0.712 8 K HN 0.178 nan 8.250 nan 0.000 0.441 9 I N 0.435 121.052 120.570 0.079 0.000 2.179 9 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 9 I C 2.297 178.458 176.117 0.073 0.000 1.088 9 I CA 1.171 62.509 61.300 0.063 0.000 1.357 9 I CB -0.341 37.696 38.000 0.062 0.000 1.051 9 I HN 0.177 nan 8.210 nan 0.000 0.409 10 F N 1.331 121.289 119.950 0.012 0.000 2.126 10 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 10 F C 2.359 178.175 175.800 0.026 0.000 1.096 10 F CA 1.618 59.629 58.000 0.019 0.000 1.255 10 F CB -0.311 38.699 39.000 0.016 0.000 0.997 10 F HN -0.238 nan 8.300 nan 0.000 0.479 11 V N 1.101 121.094 119.914 0.132 0.000 2.407 11 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 11 V C 2.189 178.250 176.094 -0.056 0.000 1.055 11 V CA 2.347 64.678 62.300 0.051 0.000 1.049 11 V CB -0.902 30.987 31.823 0.110 0.000 0.662 11 V HN 0.606 nan 8.190 nan 0.000 0.455 12 Q N -1.267 118.505 119.800 -0.045 0.000 2.376 12 Q HA 0.059 4.398 4.340 -0.002 0.000 0.206 12 Q C 1.685 177.637 176.000 -0.080 0.000 0.921 12 Q CA 0.405 56.179 55.803 -0.049 0.000 0.911 12 Q CB 0.023 28.750 28.738 -0.018 0.000 1.032 12 Q HN 0.354 nan 8.270 nan 0.000 0.510 13 K N -0.282 120.049 120.400 -0.115 0.000 2.391 13 K HA 0.240 4.559 4.320 -0.002 0.000 0.197 13 K C 1.073 177.563 176.600 -0.183 0.000 1.087 13 K CA 0.362 56.580 56.287 -0.114 0.000 1.012 13 K CB 1.046 33.503 32.500 -0.071 0.000 0.925 13 K HN 0.233 nan 8.250 nan 0.000 0.547 14 C N -0.773 118.302 119.300 -0.375 0.000 3.054 14 C HA 0.317 4.776 4.460 -0.002 0.000 0.527 14 C C 2.431 177.062 174.990 -0.598 0.000 1.347 14 C CA 0.093 58.809 59.018 -0.503 0.000 2.453 14 C CB -0.111 27.169 27.740 -0.766 0.000 3.406 14 C HN 0.353 nan 8.230 nan 0.000 0.562 15 A N 2.270 124.618 122.820 -0.787 0.000 2.032 15 A HA -0.254 4.065 4.320 -0.002 0.000 0.221 15 A C 2.233 179.737 177.584 -0.132 0.000 1.165 15 A CA 2.157 53.974 52.037 -0.367 0.000 0.645 15 A CB -0.554 18.366 19.000 -0.133 0.000 0.807 15 A HN 0.809 nan 8.150 nan 0.000 0.453 16 Q N -1.222 118.493 119.800 -0.142 0.000 2.364 16 Q HA -0.104 4.235 4.340 -0.002 0.000 0.207 16 Q C 1.560 177.506 176.000 -0.090 0.000 0.970 16 Q CA 1.757 57.511 55.803 -0.081 0.000 0.888 16 Q CB -0.655 28.042 28.738 -0.068 0.000 0.951 16 Q HN 0.650 nan 8.270 nan 0.000 0.469 17 C N -0.462 118.744 119.300 -0.156 0.000 3.730 17 C HA 0.358 4.817 4.460 -0.002 0.000 0.397 17 C C 0.393 175.151 174.990 -0.387 0.000 1.468 17 C CA -0.447 58.413 59.018 -0.263 0.000 1.931 17 C CB 0.007 27.527 27.740 -0.365 0.000 2.773 17 C HN 0.440 nan 8.230 nan 0.000 0.692 18 H N 0.876 119.951 119.070 0.008 0.000 2.768 18 H HA 0.504 5.059 4.556 -0.001 0.000 0.371 18 H C -0.428 175.051 175.328 0.252 0.000 1.151 18 H CA 0.286 56.402 56.048 0.113 0.000 1.165 18 H CB 1.961 31.816 29.762 0.156 0.000 1.722 18 H HN 0.245 nan 8.280 nan 0.000 0.543 19 T N -1.447 113.323 114.554 0.359 0.000 2.912 19 T HA 0.410 4.759 4.350 -0.002 0.000 0.288 19 T C 1.087 175.912 174.700 0.208 0.000 1.030 19 T CA -0.602 61.663 62.100 0.276 0.000 1.020 19 T CB 1.572 70.530 68.868 0.149 0.000 1.056 19 T HN 0.372 nan 8.240 nan 0.000 0.480 20 V N -2.062 117.901 119.914 0.081 0.000 3.455 20 V HA 0.351 4.470 4.120 -0.002 0.000 0.250 20 V C 0.386 176.535 176.094 0.091 0.000 1.230 20 V CA -0.155 62.135 62.300 -0.016 0.000 1.105 20 V CB -0.864 30.790 31.823 -0.283 0.000 0.850 20 V HN 0.754 nan 8.190 nan 0.000 0.461 21 E N 2.308 122.553 120.200 0.074 0.000 2.467 21 E HA 0.139 4.488 4.350 -0.002 0.000 0.264 21 E C 0.073 176.688 176.600 0.025 0.000 1.020 21 E CA 0.424 56.874 56.400 0.083 0.000 0.945 21 E CB 0.272 29.985 29.700 0.022 0.000 0.942 21 E HN 0.559 nan 8.360 nan 0.000 0.449 22 K N 0.993 121.269 120.400 -0.208 0.000 2.401 22 K HA 0.193 4.512 4.320 -0.002 0.000 0.278 22 K C 0.866 177.336 176.600 -0.216 0.000 1.018 22 K CA 0.875 56.846 56.287 -0.526 0.000 0.981 22 K CB 0.107 32.068 32.500 -0.898 0.000 0.933 22 K HN 0.640 nan 8.250 nan 0.000 0.477 23 G N 2.382 111.091 108.800 -0.153 0.000 2.179 23 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 23 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 23 G C 0.402 175.255 174.900 -0.078 0.000 0.977 23 G CA -0.028 45.012 45.100 -0.100 0.000 0.641 23 G HN 0.968 nan 8.290 nan 0.000 0.533 24 G N 0.353 109.117 108.800 -0.060 0.000 2.491 24 G HA2 0.511 4.470 3.960 -0.002 0.000 0.242 24 G HA3 0.511 4.470 3.960 -0.002 0.000 0.242 24 G C 0.503 175.355 174.900 -0.081 0.000 1.266 24 G CA 0.385 45.466 45.100 -0.032 0.000 0.844 24 G HN 0.958 nan 8.290 nan 0.000 0.571 25 K N 0.803 121.166 120.400 -0.061 0.000 2.107 25 K HA 0.274 4.593 4.320 -0.002 0.000 0.251 25 K C -0.532 176.032 176.600 -0.060 0.000 1.012 25 K CA -0.748 55.475 56.287 -0.106 0.000 0.920 25 K CB 0.734 33.216 32.500 -0.029 0.000 1.033 25 K HN 0.475 nan 8.250 nan 0.000 0.478 26 H N 0.900 120.027 119.070 0.094 0.000 2.551 26 H HA 0.255 4.810 4.556 -0.002 0.000 0.358 26 H C -0.081 175.311 175.328 0.107 0.000 1.151 26 H CA -0.179 55.946 56.048 0.129 0.000 1.374 26 H CB 1.268 31.174 29.762 0.240 0.000 1.473 26 H HN 0.541 nan 8.280 nan 0.000 0.574 27 K N 0.177 120.715 120.400 0.229 0.000 1.828 27 K HA 0.209 4.528 4.320 -0.002 0.000 0.268 27 K C 1.450 178.130 176.600 0.133 0.000 0.973 27 K CA -0.562 55.795 56.287 0.117 0.000 1.093 27 K CB 0.173 32.692 32.500 0.032 0.000 2.798 27 K HN 0.286 nan 8.250 nan 0.000 1.015 28 T N 0.709 115.286 114.554 0.038 0.000 2.881 28 T HA -0.032 4.316 4.350 -0.002 0.000 0.270 28 T C 0.755 175.536 174.700 0.134 0.000 1.068 28 T CA 1.170 63.300 62.100 0.050 0.000 1.131 28 T CB -0.166 68.691 68.868 -0.018 0.000 0.871 28 T HN 0.561 nan 8.240 nan 0.000 0.479 29 G N 1.733 110.484 108.800 -0.081 0.000 2.511 29 G HA2 0.602 4.561 3.960 -0.002 0.000 0.318 29 G HA3 0.602 4.561 3.960 -0.002 0.000 0.318 29 G C -3.018 171.724 174.900 -0.262 0.000 1.210 29 G CA -1.675 43.236 45.100 -0.314 0.000 0.969 29 G HN -0.058 nan 8.290 nan 0.000 0.484 30 P HA 0.097 nan 4.420 nan 0.000 0.279 30 P C -0.409 177.021 177.300 0.218 0.000 1.252 30 P CA -0.717 62.164 63.100 -0.365 0.000 0.811 30 P CB 1.349 32.431 31.700 -1.029 0.000 1.035 31 N N 1.902 120.849 118.700 0.412 0.000 2.407 31 N HA -0.016 4.723 4.740 -0.002 0.000 0.250 31 N C 0.495 176.095 175.510 0.150 0.000 1.236 31 N CA 0.253 53.431 53.050 0.213 0.000 0.879 31 N CB 0.292 38.827 38.487 0.080 0.000 1.088 31 N HN 0.352 nan 8.380 nan 0.000 0.450 32 L N 2.115 123.394 121.223 0.094 0.000 2.640 32 L HA 0.114 4.453 4.340 -0.002 0.000 0.230 32 L C 1.161 178.048 176.870 0.029 0.000 1.123 32 L CA -0.315 54.527 54.840 0.002 0.000 0.900 32 L CB -0.461 41.539 42.059 -0.099 0.000 1.146 32 L HN 0.576 nan 8.230 nan 0.000 0.484 33 H N 1.604 120.682 119.070 0.012 0.000 3.034 33 H HA 0.013 4.568 4.556 -0.002 0.000 0.324 33 H C 1.027 176.382 175.328 0.045 0.000 1.015 33 H CA 1.471 57.529 56.048 0.015 0.000 1.429 33 H CB 0.933 30.698 29.762 0.005 0.000 1.429 33 H HN 0.361 nan 8.280 nan 0.000 0.585 34 G N 4.594 113.264 108.800 -0.218 0.000 2.176 34 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.252 34 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.252 34 G C 1.105 176.052 174.900 0.078 0.000 1.024 34 G CA 0.502 45.605 45.100 0.004 0.000 0.755 34 G HN 0.616 nan 8.290 nan 0.000 0.507 35 L N -0.466 120.797 121.223 0.068 0.000 2.046 35 L HA 0.337 4.676 4.340 -0.002 0.000 0.208 35 L C 1.464 178.369 176.870 0.058 0.000 1.077 35 L CA 1.308 56.165 54.840 0.029 0.000 0.747 35 L CB -0.382 41.603 42.059 -0.124 0.000 0.896 35 L HN 0.201 nan 8.230 nan 0.000 0.432 36 F N 0.940 120.888 119.950 -0.004 0.000 2.541 36 F HA 0.415 4.940 4.527 -0.002 0.000 0.378 36 F C 1.621 177.445 175.800 0.041 0.000 1.068 36 F CA 0.567 58.586 58.000 0.033 0.000 1.199 36 F CB -0.044 38.950 39.000 -0.009 0.000 1.091 36 F HN 0.248 nan 8.300 nan 0.000 0.555 37 G N 2.528 111.415 108.800 0.144 0.000 2.175 37 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.244 37 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.244 37 G C 0.398 175.336 174.900 0.063 0.000 0.982 37 G CA -0.227 44.929 45.100 0.094 0.000 0.641 37 G HN 0.669 nan 8.290 nan 0.000 0.527 38 R N 0.654 121.206 120.500 0.087 0.000 2.349 38 R HA 0.584 4.923 4.340 -0.002 0.000 0.299 38 R C 0.208 176.532 176.300 0.039 0.000 1.027 38 R CA -0.618 55.531 56.100 0.081 0.000 0.958 38 R CB 0.429 30.803 30.300 0.124 0.000 1.047 38 R HN 0.089 nan 8.270 nan 0.000 0.468 39 K N 1.183 121.564 120.400 -0.033 0.000 2.138 39 K HA 0.115 4.434 4.320 -0.002 0.000 0.251 39 K C -0.322 176.182 176.600 -0.160 0.000 1.015 39 K CA -0.116 56.079 56.287 -0.153 0.000 0.917 39 K CB 0.742 33.162 32.500 -0.134 0.000 1.021 39 K HN 0.670 nan 8.250 nan 0.000 0.485 40 T N -1.114 113.231 114.554 -0.348 0.000 2.928 40 T HA 0.307 4.656 4.350 -0.002 0.000 0.305 40 T C 0.976 175.486 174.700 -0.316 0.000 1.035 40 T CA -0.155 61.791 62.100 -0.258 0.000 1.145 40 T CB 0.421 69.060 68.868 -0.382 0.000 0.963 40 T HN 0.817 nan 8.240 nan 0.000 0.545 41 G N 2.360 110.818 108.800 -0.571 0.000 2.295 41 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.287 41 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.287 41 G C 0.508 175.075 174.900 -0.556 0.000 1.055 41 G CA 0.125 44.395 45.100 -1.382 0.000 0.922 41 G HN 0.727 nan 8.290 nan 0.000 0.503 42 Q N -1.231 118.472 119.800 -0.163 0.000 2.217 42 Q HA 0.412 4.751 4.340 -0.002 0.000 0.217 42 Q C 1.374 177.492 176.000 0.196 0.000 0.844 42 Q CA 0.595 56.425 55.803 0.045 0.000 0.957 42 Q CB 0.971 29.726 28.738 0.028 0.000 1.127 42 Q HN 1.032 nan 8.270 nan 0.000 0.503 43 A N 3.275 126.301 122.820 0.343 0.000 2.476 43 A HA 0.328 4.647 4.320 -0.002 0.000 0.275 43 A C -2.152 175.634 177.584 0.338 0.000 1.133 43 A CA -0.836 51.406 52.037 0.342 0.000 0.797 43 A CB -0.273 18.918 19.000 0.319 0.000 1.081 43 A HN -0.066 nan 8.150 nan 0.000 0.510 44 P HA 0.233 nan 4.420 nan 0.000 0.264 44 P C 1.084 178.580 177.300 0.327 0.000 1.193 44 P CA 1.793 65.044 63.100 0.251 0.000 0.763 44 P CB 0.651 32.467 31.700 0.193 0.000 0.810 45 G N 1.697 110.627 108.800 0.217 0.000 2.148 45 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.254 45 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.254 45 G C -0.218 174.710 174.900 0.046 0.000 0.981 45 G CA -0.410 44.802 45.100 0.186 0.000 0.670 45 G HN 0.517 nan 8.290 nan 0.000 0.528 46 F N 1.729 121.521 119.950 -0.265 0.000 2.469 46 F HA 0.661 5.186 4.527 -0.002 0.000 0.332 46 F C 0.394 175.969 175.800 -0.376 0.000 1.103 46 F CA -0.521 57.158 58.000 -0.535 0.000 0.979 46 F CB 1.897 40.328 39.000 -0.949 0.000 1.137 46 F HN -0.040 nan 8.300 nan 0.000 0.463 47 T N 6.007 119.939 114.554 -1.037 0.000 2.747 47 T HA 0.264 4.613 4.350 -0.002 0.000 0.301 47 T C -0.798 173.558 174.700 -0.573 0.000 0.952 47 T CA 0.100 61.848 62.100 -0.587 0.000 0.983 47 T CB -0.394 68.201 68.868 -0.456 0.000 0.930 47 T HN 0.335 nan 8.240 nan 0.000 0.494 48 Y N 1.739 122.039 120.300 0.001 0.000 2.374 48 Y HA 0.430 4.979 4.550 -0.001 0.000 0.322 48 Y C 1.623 177.560 175.900 0.061 0.000 1.275 48 Y CA -0.987 57.211 58.100 0.163 0.000 1.307 48 Y CB 0.746 39.329 38.460 0.205 0.000 1.282 48 Y HN 0.560 nan 8.280 nan 0.000 0.509 49 T N -2.432 112.288 114.554 0.276 0.000 2.882 49 T HA 0.080 4.429 4.350 -0.002 0.000 0.287 49 T C 0.655 175.431 174.700 0.127 0.000 1.014 49 T CA -0.712 61.475 62.100 0.145 0.000 1.049 49 T CB 0.784 69.727 68.868 0.125 0.000 1.001 49 T HN 0.573 nan 8.240 nan 0.000 0.525 50 D N 1.164 121.606 120.400 0.070 0.000 2.182 50 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 50 D C 2.257 178.572 176.300 0.025 0.000 0.986 50 D CA 1.513 55.538 54.000 0.042 0.000 0.847 50 D CB -0.444 40.369 40.800 0.022 0.000 0.942 50 D HN 0.770 nan 8.370 nan 0.000 0.467 51 A N 0.884 123.725 122.820 0.035 0.000 1.902 51 A HA -0.211 4.107 4.320 -0.002 0.000 0.217 51 A C 2.014 179.602 177.584 0.006 0.000 1.181 51 A CA 1.675 53.721 52.037 0.016 0.000 0.623 51 A CB -0.788 18.233 19.000 0.034 0.000 0.818 51 A HN 0.279 nan 8.150 nan 0.000 0.443 52 N N -1.211 117.527 118.700 0.062 0.000 2.300 52 N HA -0.102 4.637 4.740 -0.002 0.000 0.179 52 N C 1.877 177.324 175.510 -0.104 0.000 1.016 52 N CA 0.691 53.765 53.050 0.039 0.000 0.876 52 N CB -0.077 38.540 38.487 0.217 0.000 0.979 52 N HN 0.244 nan 8.380 nan 0.000 0.432 53 K N 0.743 121.111 120.400 -0.054 0.000 2.283 53 K HA -0.024 4.295 4.320 -0.002 0.000 0.202 53 K C 0.120 176.654 176.600 -0.111 0.000 1.048 53 K CA 0.901 57.120 56.287 -0.112 0.000 0.948 53 K CB 0.094 32.599 32.500 0.008 0.000 0.742 53 K HN 0.319 nan 8.250 nan 0.000 0.458 54 N N 0.446 119.093 118.700 -0.089 0.000 2.200 54 N HA -0.031 4.708 4.740 -0.002 0.000 0.224 54 N C 0.940 176.372 175.510 -0.129 0.000 1.179 54 N CA 0.007 52.999 53.050 -0.096 0.000 0.877 54 N CB 0.745 39.195 38.487 -0.063 0.000 1.072 54 N HN 0.022 nan 8.380 nan 0.000 0.519 55 K N 1.729 122.029 120.400 -0.168 0.000 2.152 55 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 55 K C 0.972 177.427 176.600 -0.242 0.000 1.048 55 K CA 1.361 57.510 56.287 -0.231 0.000 0.933 55 K CB -0.641 31.677 32.500 -0.303 0.000 0.721 55 K HN 0.209 nan 8.250 nan 0.000 0.447 56 G N 0.658 109.323 108.800 -0.226 0.000 2.295 56 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.287 56 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.287 56 G C -0.077 174.684 174.900 -0.231 0.000 1.055 56 G CA 0.616 45.596 45.100 -0.200 0.000 0.922 56 G HN 0.595 nan 8.290 nan 0.000 0.503 57 I N -4.027 116.343 120.570 -0.333 0.000 3.145 57 I HA 0.926 5.095 4.170 -0.002 0.000 0.313 57 I C -0.105 175.739 176.117 -0.454 0.000 1.122 57 I CA -1.453 59.632 61.300 -0.358 0.000 0.987 57 I CB 1.896 39.667 38.000 -0.381 0.000 1.236 57 I HN -0.044 nan 8.210 nan 0.000 0.453 58 T N 2.415 116.753 114.554 -0.361 0.000 2.770 58 T HA 0.379 4.728 4.350 -0.002 0.000 0.283 58 T C -1.050 173.481 174.700 -0.281 0.000 0.988 58 T CA 0.092 62.016 62.100 -0.293 0.000 0.957 58 T CB 0.217 69.006 68.868 -0.132 0.000 0.930 58 T HN 0.492 nan 8.240 nan 0.000 0.443 59 W N 4.888 126.094 121.300 -0.157 0.000 2.308 59 W HA 0.339 4.999 4.660 -0.001 0.000 0.324 59 W C 1.017 177.340 176.519 -0.327 0.000 1.387 59 W CA -0.368 56.818 57.345 -0.265 0.000 1.250 59 W CB 0.490 29.745 29.460 -0.342 0.000 1.257 59 W HN 0.546 nan 8.180 nan 0.000 0.554 60 K N 0.454 120.827 120.400 -0.045 0.000 2.614 60 K HA 0.266 4.585 4.320 -0.002 0.000 0.293 60 K C 0.070 176.650 176.600 -0.033 0.000 1.045 60 K CA -0.867 55.368 56.287 -0.086 0.000 0.880 60 K CB 0.988 33.529 32.500 0.068 0.000 1.552 60 K HN 0.258 nan 8.250 nan 0.000 0.404 61 E N 1.122 121.414 120.200 0.153 0.000 2.065 61 E HA -0.238 4.111 4.350 -0.002 0.000 0.201 61 E C 1.478 178.119 176.600 0.069 0.000 1.016 61 E CA 2.356 58.847 56.400 0.151 0.000 0.818 61 E CB 0.011 29.818 29.700 0.177 0.000 0.749 61 E HN 0.489 nan 8.360 nan 0.000 0.453 62 E N 0.115 120.346 120.200 0.053 0.000 2.021 62 E HA -0.247 4.102 4.350 -0.002 0.000 0.200 62 E C 2.427 179.024 176.600 -0.006 0.000 1.015 62 E CA 2.100 58.512 56.400 0.020 0.000 0.824 62 E CB -1.197 28.511 29.700 0.014 0.000 0.762 62 E HN 0.523 nan 8.360 nan 0.000 0.454 63 T N 0.416 114.971 114.554 0.001 0.000 2.720 63 T HA -0.115 4.234 4.350 -0.002 0.000 0.268 63 T C 2.303 177.059 174.700 0.094 0.000 1.037 63 T CA 1.117 63.202 62.100 -0.024 0.000 1.144 63 T CB -0.589 68.265 68.868 -0.023 0.000 0.864 63 T HN 0.038 nan 8.240 nan 0.000 0.444 64 L N -0.406 120.920 121.223 0.171 0.000 2.046 64 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 64 L C 3.107 180.013 176.870 0.061 0.000 1.077 64 L CA 1.121 56.025 54.840 0.107 0.000 0.747 64 L CB -0.588 41.431 42.059 -0.065 0.000 0.896 64 L HN 0.229 nan 8.230 nan 0.000 0.432 65 M N -0.408 119.203 119.600 0.019 0.000 2.080 65 M HA -0.272 4.207 4.480 -0.002 0.000 0.260 65 M C 2.215 178.492 176.300 -0.038 0.000 1.068 65 M CA 1.870 57.169 55.300 -0.002 0.000 1.109 65 M CB -0.951 31.648 32.600 -0.001 0.000 1.342 65 M HN 0.292 nan 8.290 nan 0.000 0.405 66 E N -0.696 119.439 120.200 -0.108 0.000 2.047 66 E HA -0.236 4.113 4.350 -0.002 0.000 0.191 66 E C 2.089 178.582 176.600 -0.179 0.000 0.987 66 E CA 1.206 57.495 56.400 -0.184 0.000 0.799 66 E CB -0.358 29.144 29.700 -0.330 0.000 0.752 66 E HN 0.422 nan 8.360 nan 0.000 0.449 67 Y N 1.299 121.369 120.300 -0.384 0.000 2.070 67 Y HA -0.228 4.321 4.550 -0.002 0.000 0.280 67 Y C 1.910 177.813 175.900 0.006 0.000 1.148 67 Y CA 2.011 60.061 58.100 -0.084 0.000 1.125 67 Y CB -0.401 38.184 38.460 0.209 0.000 0.975 67 Y HN 0.062 nan 8.280 nan 0.000 0.492 68 L N 0.374 121.577 121.223 -0.032 0.000 2.261 68 L HA -0.214 4.125 4.340 -0.002 0.000 0.216 68 L C 2.518 179.306 176.870 -0.137 0.000 1.114 68 L CA 1.693 56.449 54.840 -0.140 0.000 0.777 68 L CB -0.542 41.509 42.059 -0.014 0.000 0.910 68 L HN 0.411 nan 8.230 nan 0.000 0.440 69 E N 0.080 120.223 120.200 -0.095 0.000 2.152 69 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 69 E C 0.427 176.979 176.600 -0.079 0.000 0.983 69 E CA 0.521 56.881 56.400 -0.066 0.000 0.818 69 E CB 0.437 30.114 29.700 -0.038 0.000 0.758 69 E HN 0.242 nan 8.360 nan 0.000 0.467 70 N N -0.933 117.704 118.700 -0.105 0.000 2.932 70 N HA 0.100 4.839 4.740 -0.002 0.000 0.242 70 N C -2.576 172.866 175.510 -0.114 0.000 1.351 70 N CA -1.039 51.958 53.050 -0.088 0.000 0.785 70 N CB 1.396 39.871 38.487 -0.020 0.000 1.501 70 N HN -0.201 nan 8.380 nan 0.000 0.584 71 P HA -0.163 nan 4.420 nan 0.000 0.214 71 P C 1.300 178.624 177.300 0.039 0.000 1.163 71 P CA 1.528 64.412 63.100 -0.360 0.000 0.889 71 P CB 0.481 31.892 31.700 -0.481 0.000 0.790 72 K N 0.788 121.200 120.400 0.021 0.000 2.063 72 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 72 K C 2.051 178.697 176.600 0.077 0.000 1.048 72 K CA 1.847 58.169 56.287 0.059 0.000 0.928 72 K CB -0.822 31.695 32.500 0.028 0.000 0.713 72 K HN -0.105 nan 8.250 nan 0.000 0.442 73 K N -1.284 119.162 120.400 0.075 0.000 2.097 73 K HA -0.183 4.136 4.320 -0.002 0.000 0.206 73 K C 2.003 178.699 176.600 0.160 0.000 1.049 73 K CA 1.423 57.764 56.287 0.091 0.000 0.933 73 K CB -0.257 32.288 32.500 0.074 0.000 0.717 73 K HN 0.292 nan 8.250 nan 0.000 0.442 74 Y N 0.278 120.626 120.300 0.080 0.000 2.397 74 Y HA 0.186 4.735 4.550 -0.002 0.000 0.292 74 Y C 0.379 176.364 175.900 0.142 0.000 1.115 74 Y CA 0.588 58.766 58.100 0.130 0.000 1.208 74 Y CB 0.617 39.217 38.460 0.233 0.000 1.046 74 Y HN -0.109 nan 8.280 nan 0.000 0.552 75 I N 2.462 123.102 120.570 0.116 0.000 2.862 75 I HA 0.264 4.433 4.170 -0.002 0.000 0.285 75 I C -2.599 173.553 176.117 0.060 0.000 1.339 75 I CA -2.015 59.299 61.300 0.024 0.000 1.002 75 I CB 0.989 39.092 38.000 0.172 0.000 1.618 75 I HN -0.111 nan 8.210 nan 0.000 0.593 76 P HA 0.001 nan 4.420 nan 0.000 0.258 76 P C 1.026 178.342 177.300 0.028 0.000 1.172 76 P CA 1.177 64.291 63.100 0.023 0.000 0.762 76 P CB 0.531 32.233 31.700 0.003 0.000 0.764 77 G N 1.834 110.657 108.800 0.039 0.000 2.278 77 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.210 77 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.210 77 G C 0.511 175.448 174.900 0.061 0.000 1.000 77 G CA 0.053 45.176 45.100 0.039 0.000 0.635 77 G HN 0.723 nan 8.290 nan 0.000 0.495 78 T N 1.974 116.585 114.554 0.095 0.000 2.888 78 T HA 0.505 4.854 4.350 -0.002 0.000 0.301 78 T C 0.134 174.893 174.700 0.097 0.000 1.001 78 T CA 1.341 63.524 62.100 0.138 0.000 1.147 78 T CB 0.220 69.228 68.868 0.233 0.000 0.931 78 T HN 1.022 nan 8.240 nan 0.000 0.541 79 K N 3.433 123.882 120.400 0.082 0.000 2.672 79 K HA 0.387 4.706 4.320 -0.002 0.000 0.295 79 K C -1.386 175.209 176.600 -0.007 0.000 1.042 79 K CA -1.174 55.125 56.287 0.020 0.000 0.869 79 K CB 1.029 33.517 32.500 -0.020 0.000 1.541 79 K HN 0.462 nan 8.250 nan 0.000 0.396 80 M N 2.414 121.962 119.600 -0.087 0.000 2.209 80 M HA 0.402 4.881 4.480 -0.002 0.000 0.355 80 M C -1.428 174.698 176.300 -0.290 0.000 1.171 80 M CA -0.635 54.579 55.300 -0.142 0.000 1.069 80 M CB 0.449 32.954 32.600 -0.159 0.000 1.622 80 M HN 0.676 nan 8.290 nan 0.000 0.459 81 I N 5.525 125.954 120.570 -0.235 0.000 2.355 81 I HA 0.227 4.396 4.170 -0.002 0.000 0.288 81 I C -0.843 175.147 176.117 -0.211 0.000 0.999 81 I CA -0.646 60.500 61.300 -0.257 0.000 1.163 81 I CB 1.035 38.968 38.000 -0.112 0.000 1.316 81 I HN 0.484 nan 8.210 nan 0.000 0.454 82 F N 5.348 125.298 119.950 0.000 0.000 2.539 82 F HA 0.097 4.623 4.527 -0.002 0.000 0.393 82 F C 1.285 177.078 175.800 -0.011 0.000 1.032 82 F CA -0.265 57.732 58.000 -0.004 0.000 1.120 82 F CB -0.396 38.603 39.000 -0.000 0.000 1.014 82 F HN 0.481 nan 8.300 nan 0.000 0.546 83 A N 3.521 126.427 122.820 0.143 0.000 2.540 83 A HA 0.446 4.765 4.320 -0.002 0.000 0.239 83 A C 0.926 178.552 177.584 0.070 0.000 1.061 83 A CA 0.204 52.281 52.037 0.066 0.000 0.758 83 A CB -0.281 18.741 19.000 0.036 0.000 0.991 83 A HN 0.909 nan 8.150 nan 0.000 0.502 84 G N 0.151 108.975 108.800 0.040 0.000 2.528 84 G HA2 0.520 4.479 3.960 -0.002 0.000 0.289 84 G HA3 0.520 4.479 3.960 -0.002 0.000 0.289 84 G C -0.336 174.575 174.900 0.019 0.000 1.192 84 G CA -0.671 44.449 45.100 0.032 0.000 0.921 84 G HN 0.710 nan 8.290 nan 0.000 0.512 85 I N 1.714 122.294 120.570 0.016 0.000 2.464 85 I HA 0.171 4.340 4.170 -0.002 0.000 0.277 85 I C 0.724 176.845 176.117 0.007 0.000 1.040 85 I CA -0.752 60.554 61.300 0.010 0.000 1.153 85 I CB 1.817 39.823 38.000 0.010 0.000 1.274 85 I HN 0.395 nan 8.210 nan 0.000 0.469 86 K N 3.779 124.181 120.400 0.004 0.000 2.025 86 K HA -0.006 4.313 4.320 -0.002 0.000 0.207 86 K C 0.509 177.110 176.600 0.002 0.000 1.049 86 K CA 1.019 57.307 56.287 0.002 0.000 0.933 86 K CB -0.105 32.395 32.500 -0.001 0.000 0.714 86 K HN 0.434 nan 8.250 nan 0.000 0.438 87 K N 2.187 122.588 120.400 0.002 0.000 2.453 87 K HA -0.059 4.259 4.320 -0.002 0.000 0.280 87 K C 1.169 177.772 176.600 0.003 0.000 1.045 87 K CA 0.166 56.454 56.287 0.002 0.000 1.059 87 K CB 0.591 33.092 32.500 0.001 0.000 0.901 87 K HN 0.051 nan 8.250 nan 0.000 0.475 88 K N 2.143 122.545 120.400 0.003 0.000 2.026 88 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 88 K C 1.837 178.440 176.600 0.005 0.000 1.048 88 K CA 2.172 58.462 56.287 0.004 0.000 0.929 88 K CB -0.049 32.453 32.500 0.003 0.000 0.713 88 K HN 0.781 nan 8.250 nan 0.000 0.439 89 T N -1.314 113.243 114.554 0.005 0.000 2.759 89 T HA -0.160 4.189 4.350 -0.002 0.000 0.269 89 T C 1.686 176.390 174.700 0.007 0.000 1.042 89 T CA 1.531 63.635 62.100 0.006 0.000 1.140 89 T CB -0.312 68.558 68.868 0.004 0.000 0.864 89 T HN 0.366 nan 8.240 nan 0.000 0.455 90 E N 0.720 120.923 120.200 0.005 0.000 2.072 90 E HA -0.048 4.301 4.350 -0.002 0.000 0.191 90 E C 2.676 179.282 176.600 0.011 0.000 0.985 90 E CA 0.712 57.116 56.400 0.006 0.000 0.801 90 E CB -0.087 29.614 29.700 0.003 0.000 0.750 90 E HN 0.475 nan 8.360 nan 0.000 0.452 91 R N 0.609 121.115 120.500 0.010 0.000 2.096 91 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 91 R C 2.116 178.426 176.300 0.016 0.000 1.127 91 R CA 1.331 57.438 56.100 0.012 0.000 0.968 91 R CB -0.007 30.298 30.300 0.009 0.000 0.861 91 R HN 0.224 nan 8.270 nan 0.000 0.440 92 E N 0.226 120.435 120.200 0.014 0.000 2.047 92 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 92 E C 1.479 178.095 176.600 0.026 0.000 0.987 92 E CA 1.231 57.641 56.400 0.016 0.000 0.799 92 E CB -0.019 29.688 29.700 0.012 0.000 0.752 92 E HN 0.315 nan 8.360 nan 0.000 0.449 93 D N 0.857 121.273 120.400 0.027 0.000 2.144 93 D HA -0.140 4.499 4.640 -0.002 0.000 0.199 93 D C 2.008 178.349 176.300 0.068 0.000 0.984 93 D CA 0.611 54.635 54.000 0.039 0.000 0.834 93 D CB -0.243 40.572 40.800 0.024 0.000 0.955 93 D HN 0.063 nan 8.370 nan 0.000 0.465 94 L N 0.809 122.067 121.223 0.058 0.000 2.083 94 L HA -0.055 4.284 4.340 -0.002 0.000 0.209 94 L C 2.061 178.992 176.870 0.101 0.000 1.083 94 L CA 1.283 56.175 54.840 0.088 0.000 0.752 94 L CB -0.415 41.675 42.059 0.053 0.000 0.899 94 L HN -0.033 nan 8.230 nan 0.000 0.433 95 I N -0.676 119.927 120.570 0.055 0.000 2.439 95 I HA -0.223 3.946 4.170 -0.002 0.000 0.251 95 I C 2.503 178.635 176.117 0.026 0.000 1.139 95 I CA 0.911 62.229 61.300 0.030 0.000 1.438 95 I CB -0.466 37.542 38.000 0.013 0.000 1.085 95 I HN 0.359 nan 8.210 nan 0.000 0.427 96 A N 0.403 123.250 122.820 0.045 0.000 1.877 96 A HA -0.291 4.027 4.320 -0.002 0.000 0.216 96 A C 2.277 179.890 177.584 0.049 0.000 1.186 96 A CA 1.574 53.635 52.037 0.039 0.000 0.620 96 A CB -1.035 17.995 19.000 0.050 0.000 0.822 96 A HN 0.504 nan 8.150 nan 0.000 0.443 97 Y N 0.625 120.920 120.300 -0.009 0.000 2.145 97 Y HA -0.167 4.384 4.550 0.001 0.000 0.286 97 Y C 1.935 177.828 175.900 -0.011 0.000 1.145 97 Y CA 1.796 59.890 58.100 -0.009 0.000 1.148 97 Y CB -0.396 38.058 38.460 -0.009 0.000 0.981 97 Y HN 0.209 nan 8.280 nan 0.000 0.507 98 L N 0.343 121.478 121.223 -0.147 0.000 2.046 98 L HA -0.238 4.101 4.340 -0.002 0.000 0.208 98 L C 2.634 179.384 176.870 -0.199 0.000 1.077 98 L CA 1.901 56.612 54.840 -0.214 0.000 0.747 98 L CB -0.596 41.428 42.059 -0.058 0.000 0.896 98 L HN 0.162 nan 8.230 nan 0.000 0.432 99 K N 0.562 120.889 120.400 -0.122 0.000 2.147 99 K HA -0.239 4.080 4.320 -0.002 0.000 0.205 99 K C 2.190 178.719 176.600 -0.118 0.000 1.049 99 K CA 1.424 57.655 56.287 -0.094 0.000 0.936 99 K CB 0.111 32.580 32.500 -0.052 0.000 0.722 99 K HN 0.177 nan 8.250 nan 0.000 0.446 100 K N -0.208 120.095 120.400 -0.163 0.000 2.044 100 K HA -0.003 4.315 4.320 -0.002 0.000 0.204 100 K C 2.017 178.489 176.600 -0.215 0.000 1.045 100 K CA 0.923 57.117 56.287 -0.155 0.000 0.951 100 K CB -0.149 32.279 32.500 -0.120 0.000 0.738 100 K HN 0.119 nan 8.250 nan 0.000 0.443 101 A N 0.952 123.527 122.820 -0.407 0.000 1.902 101 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 101 A C 2.074 179.523 177.584 -0.226 0.000 1.181 101 A CA 2.231 54.030 52.037 -0.396 0.000 0.623 101 A CB -1.127 17.395 19.000 -0.797 0.000 0.818 101 A HN 0.637 nan 8.150 nan 0.000 0.443 102 T N -3.043 111.387 114.554 -0.207 0.000 3.160 102 T HA 0.021 4.369 4.350 -0.002 0.000 0.257 102 T C 1.187 175.834 174.700 -0.089 0.000 1.147 102 T CA 1.021 63.047 62.100 -0.123 0.000 1.064 102 T CB -0.217 68.587 68.868 -0.106 0.000 0.949 102 T HN 0.489 nan 8.240 nan 0.000 0.526 103 N N 1.130 119.774 118.700 -0.093 0.000 2.210 103 N HA 0.046 4.785 4.740 -0.002 0.000 0.203 103 N C 0.298 175.776 175.510 -0.054 0.000 1.175 103 N CA -0.031 52.980 53.050 -0.065 0.000 0.894 103 N CB 0.827 39.278 38.487 -0.060 0.000 1.041 103 N HN 0.795 nan 8.380 nan 0.000 0.506 104 E N 0.000 120.163 120.200 -0.061 0.000 2.725 104 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 104 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 104 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440