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 2ccv_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVQSGKIDcG DDAGWAKVPS DDPGRDNTRE LAKNITFASP YCRPPVVLLS DATA SEQUENCE ITQLDVEQSQ NLRVIARLYS VSPSGFKASc YTWHNTKVYS MSISWISIE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.384 176.300 0.140 0.000 0.893 1 R CA 0.000 56.157 56.100 0.095 0.000 0.921 1 R CB 0.000 30.348 30.300 0.080 0.000 0.687 2 V N 2.680 122.644 119.914 0.083 0.000 2.588 2 V HA 0.551 4.671 4.120 0.000 0.000 0.304 2 V C -0.392 175.741 176.094 0.066 0.000 1.042 2 V CA -0.900 61.442 62.300 0.070 0.000 0.877 2 V CB 1.876 33.716 31.823 0.028 0.000 0.996 2 V HN 0.676 nan 8.190 nan 0.000 0.425 3 Q N 1.890 121.755 119.800 0.109 0.000 2.451 3 Q HA 0.868 5.208 4.340 0.000 0.000 0.281 3 Q C -0.749 175.239 176.000 -0.020 0.000 1.099 3 Q CA -0.677 55.196 55.803 0.116 0.000 0.806 3 Q CB 2.860 31.761 28.738 0.272 0.000 1.419 3 Q HN 1.009 nan 8.270 nan 0.000 0.427 4 S N -0.935 114.555 115.700 -0.349 0.000 2.625 4 S HA 0.981 5.451 4.470 0.000 0.000 0.271 4 S C -0.539 173.276 174.600 -1.309 0.000 1.161 4 S CA -0.206 57.418 58.200 -0.961 0.000 0.820 4 S CB 2.159 65.087 63.200 -0.454 0.000 1.137 4 S HN 0.919 nan 8.310 nan 0.000 0.470 5 G N -0.031 107.747 108.800 -1.703 0.000 2.427 5 G HA2 0.589 4.549 3.960 0.000 0.000 0.306 5 G HA3 0.589 4.549 3.960 0.000 0.000 0.306 5 G C -2.173 172.379 174.900 -0.580 0.000 1.280 5 G CA -0.698 43.899 45.100 -0.838 0.000 0.837 5 G HN 0.850 nan 8.290 nan 0.000 0.482 6 K N -0.519 119.868 120.400 -0.023 0.000 2.498 6 K HA 0.699 5.019 4.320 0.000 0.000 0.254 6 K C -1.465 175.289 176.600 0.255 0.000 0.933 6 K CA -0.775 55.582 56.287 0.118 0.000 0.806 6 K CB 1.966 34.491 32.500 0.042 0.000 1.301 6 K HN 0.415 nan 8.250 nan 0.000 0.432 7 I N 2.777 123.513 120.570 0.276 0.000 2.362 7 I HA 0.193 4.363 4.170 0.000 0.000 0.289 7 I C -0.674 175.528 176.117 0.141 0.000 0.994 7 I CA -0.849 60.574 61.300 0.205 0.000 1.158 7 I CB 1.631 39.759 38.000 0.213 0.000 1.315 7 I HN 0.619 nan 8.210 nan 0.000 0.451 8 D N 5.072 125.539 120.400 0.113 0.000 2.295 8 D HA 0.223 4.863 4.640 0.000 0.000 0.248 8 D C 0.233 176.596 176.300 0.104 0.000 1.154 8 D CA -0.276 53.790 54.000 0.109 0.000 0.857 8 D CB 1.388 42.247 40.800 0.098 0.000 1.117 8 D HN 0.546 nan 8.370 nan 0.000 0.468 9 c N 2.960 121.646 118.600 0.143 0.000 2.791 9 c HA 0.565 5.135 4.570 0.000 0.000 0.288 9 c C 1.361 175.683 174.090 0.387 0.000 1.271 9 c CA 0.411 56.837 56.329 0.162 0.000 1.726 9 c CB -1.132 41.416 42.510 0.063 0.000 2.145 9 c HN 0.921 nan 8.230 nan 0.000 0.572 10 G N 1.227 110.215 108.800 0.314 0.000 2.697 10 G HA2 -0.191 3.769 3.960 0.000 0.000 0.240 10 G HA3 -0.191 3.769 3.960 0.000 0.000 0.240 10 G C -0.670 174.406 174.900 0.293 0.000 1.346 10 G CA 0.060 45.324 45.100 0.273 0.000 0.887 10 G HN 0.397 nan 8.290 nan 0.000 0.569 11 D N 0.760 121.236 120.400 0.126 0.000 2.389 11 D HA 0.259 4.899 4.640 0.000 0.000 0.247 11 D C 1.532 177.608 176.300 -0.374 0.000 1.128 11 D CA 0.422 54.378 54.000 -0.074 0.000 0.884 11 D CB 0.884 41.681 40.800 -0.004 0.000 1.194 11 D HN 0.475 nan 8.370 nan 0.000 0.441 12 D N 2.622 122.514 120.400 -0.845 0.000 2.392 12 D HA -0.088 4.552 4.640 0.000 0.000 0.228 12 D C 1.450 177.405 176.300 -0.576 0.000 1.003 12 D CA 0.593 53.752 54.000 -1.401 0.000 0.917 12 D CB -0.237 39.643 40.800 -1.534 0.000 0.890 12 D HN 0.303 nan 8.370 nan 0.000 0.532 13 A N 0.540 123.175 122.820 -0.309 0.000 2.070 13 A HA 0.085 4.405 4.320 0.000 0.000 0.220 13 A C 2.253 179.814 177.584 -0.037 0.000 1.159 13 A CA 1.376 53.332 52.037 -0.136 0.000 0.656 13 A CB -0.972 17.980 19.000 -0.080 0.000 0.800 13 A HN 0.397 nan 8.150 nan 0.000 0.453 14 G N -2.196 106.620 108.800 0.026 0.000 3.042 14 G HA2 0.249 4.209 3.960 0.000 0.000 0.212 14 G HA3 0.249 4.209 3.960 0.000 0.000 0.212 14 G C 0.158 175.265 174.900 0.345 0.000 1.166 14 G CA -0.406 44.799 45.100 0.174 0.000 0.767 14 G HN 0.378 nan 8.290 nan 0.000 0.546 15 W N 0.198 121.496 121.300 -0.003 0.000 2.253 15 W HA 0.734 5.394 4.660 0.000 0.000 0.348 15 W C 0.269 176.783 176.519 -0.008 0.000 1.229 15 W CA -2.037 55.307 57.345 -0.001 0.000 1.335 15 W CB 0.684 30.141 29.460 -0.005 0.000 1.165 15 W HN 0.069 nan 8.180 nan 0.000 0.631 16 A N 1.971 124.922 122.820 0.218 0.000 2.301 16 A HA 0.476 4.796 4.320 0.000 0.000 0.312 16 A C -0.027 177.616 177.584 0.098 0.000 1.182 16 A CA -0.814 51.290 52.037 0.111 0.000 0.826 16 A CB 0.218 19.252 19.000 0.057 0.000 1.134 16 A HN 0.556 nan 8.150 nan 0.000 0.501 17 K N 0.874 121.314 120.400 0.067 0.000 2.401 17 K HA 0.366 4.686 4.320 0.000 0.000 0.278 17 K C -0.110 176.515 176.600 0.043 0.000 1.018 17 K CA -0.009 56.308 56.287 0.049 0.000 0.981 17 K CB 0.651 33.173 32.500 0.036 0.000 0.933 17 K HN 0.611 nan 8.250 nan 0.000 0.477 18 V N 0.215 120.156 119.914 0.045 0.000 2.962 18 V HA 0.505 4.625 4.120 0.000 0.000 0.313 18 V C -2.707 173.426 176.094 0.065 0.000 1.099 18 V CA -3.012 59.322 62.300 0.057 0.000 0.971 18 V CB 1.470 33.347 31.823 0.090 0.000 1.028 18 V HN 0.550 nan 8.190 nan 0.000 0.430 19 P HA 0.187 nan 4.420 nan 0.000 0.265 19 P C -0.116 177.236 177.300 0.087 0.000 1.193 19 P CA 0.408 63.543 63.100 0.059 0.000 0.765 19 P CB 0.584 32.309 31.700 0.043 0.000 0.823 20 S N 1.722 117.466 115.700 0.075 0.000 2.528 20 S HA 0.091 4.561 4.470 0.000 0.000 0.277 20 S C 0.796 175.426 174.600 0.050 0.000 1.297 20 S CA -0.482 57.767 58.200 0.081 0.000 1.052 20 S CB -0.019 63.212 63.200 0.052 0.000 0.917 20 S HN 0.482 nan 8.310 nan 0.000 0.492 21 D N 2.531 122.956 120.400 0.043 0.000 2.340 21 D HA 0.138 4.778 4.640 0.000 0.000 0.217 21 D C -0.310 175.967 176.300 -0.039 0.000 1.081 21 D CA -0.048 53.952 54.000 0.001 0.000 0.842 21 D CB 0.087 40.886 40.800 -0.002 0.000 0.934 21 D HN 0.370 nan 8.370 nan 0.000 0.511 22 D N 0.286 120.655 120.400 -0.052 0.000 2.575 22 D HA 0.209 4.849 4.640 0.000 0.000 0.250 22 D C -2.136 174.130 176.300 -0.056 0.000 1.279 22 D CA -1.919 52.032 54.000 -0.082 0.000 0.925 22 D CB 2.429 43.133 40.800 -0.160 0.000 1.261 22 D HN -0.250 nan 8.370 nan 0.000 0.567 23 P HA 0.075 nan 4.420 nan 0.000 0.228 23 P C 1.182 178.474 177.300 -0.013 0.000 1.151 23 P CA 0.493 63.584 63.100 -0.015 0.000 0.770 23 P CB 0.335 32.029 31.700 -0.010 0.000 0.786 24 G N -0.893 107.888 108.800 -0.032 0.000 2.920 24 G HA2 -0.023 3.937 3.960 0.000 0.000 0.208 24 G HA3 -0.023 3.937 3.960 0.000 0.000 0.208 24 G C 0.554 175.443 174.900 -0.018 0.000 1.159 24 G CA -0.120 44.966 45.100 -0.023 0.000 0.784 24 G HN 0.244 nan 8.290 nan 0.000 0.535 25 R N 0.846 121.320 120.500 -0.044 0.000 2.534 25 R HA 0.443 4.783 4.340 0.000 0.000 0.301 25 R C -1.223 175.128 176.300 0.086 0.000 0.961 25 R CA -0.737 55.352 56.100 -0.019 0.000 0.871 25 R CB 1.789 31.872 30.300 -0.361 0.000 1.170 25 R HN 0.269 nan 8.270 nan 0.000 0.446 26 D N 1.037 121.568 120.400 0.219 0.000 2.553 26 D HA 0.102 4.742 4.640 0.000 0.000 0.249 26 D C -0.001 176.445 176.300 0.244 0.000 1.062 26 D CA -0.877 53.244 54.000 0.201 0.000 1.085 26 D CB 0.542 41.455 40.800 0.188 0.000 1.350 26 D HN 0.336 nan 8.370 nan 0.000 0.575 27 N N -0.627 118.165 118.700 0.153 0.000 2.716 27 N HA -0.182 4.558 4.740 0.000 0.000 0.250 27 N C -0.949 174.630 175.510 0.115 0.000 1.033 27 N CA 1.129 54.244 53.050 0.108 0.000 0.727 27 N CB -1.595 36.935 38.487 0.071 0.000 0.950 27 N HN 0.675 nan 8.380 nan 0.000 0.541 28 T N -1.175 113.437 114.554 0.095 0.000 2.834 28 T HA 0.508 4.858 4.350 0.000 0.000 0.298 28 T C 0.418 175.072 174.700 -0.077 0.000 0.966 28 T CA -0.205 61.886 62.100 -0.014 0.000 1.141 28 T CB 1.231 70.102 68.868 0.004 0.000 0.905 28 T HN 0.336 nan 8.240 nan 0.000 0.535 29 R N 1.877 122.280 120.500 -0.160 0.000 2.651 29 R HA 0.589 4.929 4.340 0.000 0.000 0.278 29 R C -0.782 175.565 176.300 0.079 0.000 1.010 29 R CA -0.918 55.201 56.100 0.032 0.000 0.896 29 R CB 2.312 32.693 30.300 0.136 0.000 1.211 29 R HN 0.958 nan 8.270 nan 0.000 0.456 30 E N 2.138 122.426 120.200 0.146 0.000 2.430 30 E HA 0.322 4.672 4.350 0.000 0.000 0.279 30 E C -1.450 175.004 176.600 -0.243 0.000 1.003 30 E CA -1.017 55.375 56.400 -0.014 0.000 0.801 30 E CB 1.710 31.465 29.700 0.092 0.000 1.313 30 E HN 0.195 nan 8.360 nan 0.000 0.459 31 L N 2.091 122.834 121.223 -0.799 0.000 2.301 31 L HA 0.610 4.950 4.340 0.000 0.000 0.278 31 L C -0.842 175.830 176.870 -0.331 0.000 1.022 31 L CA -0.139 54.310 54.840 -0.652 0.000 0.854 31 L CB 0.401 41.806 42.059 -1.090 0.000 1.226 31 L HN 0.840 nan 8.230 nan 0.000 0.429 32 A N 6.371 129.093 122.820 -0.163 0.000 2.331 32 A HA 0.613 4.933 4.320 0.000 0.000 0.283 32 A C -0.280 177.243 177.584 -0.103 0.000 1.142 32 A CA -0.470 51.513 52.037 -0.089 0.000 0.812 32 A CB 0.619 19.565 19.000 -0.089 0.000 1.074 32 A HN 0.695 nan 8.150 nan 0.000 0.497 33 K N 2.171 122.512 120.400 -0.099 0.000 2.427 33 K HA 0.324 4.644 4.320 0.000 0.000 0.252 33 K C -1.438 175.029 176.600 -0.221 0.000 0.931 33 K CA -0.904 55.299 56.287 -0.140 0.000 0.793 33 K CB 1.980 34.407 32.500 -0.122 0.000 1.211 33 K HN 0.663 nan 8.250 nan 0.000 0.426 34 N N 2.322 120.876 118.700 -0.242 0.000 2.422 34 N HA 0.306 5.046 4.740 0.000 0.000 0.266 34 N C -0.780 174.463 175.510 -0.446 0.000 1.007 34 N CA -0.405 52.447 53.050 -0.331 0.000 0.941 34 N CB 0.599 38.949 38.487 -0.227 0.000 1.115 34 N HN 0.362 nan 8.380 nan 0.000 0.492 35 I N 1.695 121.803 120.570 -0.770 0.000 2.359 35 I HA 0.270 4.440 4.170 0.000 0.000 0.294 35 I C 0.454 176.145 176.117 -0.709 0.000 0.987 35 I CA -0.520 60.302 61.300 -0.798 0.000 1.225 35 I CB 1.007 38.167 38.000 -1.400 0.000 1.366 35 I HN 0.300 nan 8.210 nan 0.000 0.466 36 T N 6.888 121.197 114.554 -0.410 0.000 2.749 36 T HA 0.452 4.802 4.350 0.000 0.000 0.287 36 T C -0.019 174.582 174.700 -0.166 0.000 0.970 36 T CA -0.324 61.584 62.100 -0.320 0.000 0.980 36 T CB 0.164 68.937 68.868 -0.158 0.000 0.924 36 T HN 0.037 nan 8.240 nan 0.000 0.456 37 F N 1.781 121.743 119.950 0.020 0.000 2.563 37 F HA 0.306 4.833 4.527 0.000 0.000 0.363 37 F C 1.334 177.170 175.800 0.059 0.000 1.123 37 F CA -1.372 56.689 58.000 0.102 0.000 1.307 37 F CB 0.131 39.197 39.000 0.111 0.000 1.115 37 F HN 0.642 nan 8.300 nan 0.000 0.592 38 A N 2.578 125.584 122.820 0.309 0.000 2.900 38 A HA 0.439 4.759 4.320 0.000 0.000 0.246 38 A C -0.018 177.623 177.584 0.096 0.000 1.725 38 A CA 0.306 52.444 52.037 0.169 0.000 1.400 38 A CB -0.991 18.105 19.000 0.160 0.000 0.973 38 A HN 0.647 nan 8.150 nan 0.000 0.635 39 S N -0.532 115.210 115.700 0.070 0.000 2.797 39 S HA 0.060 4.530 4.470 0.000 0.000 0.306 39 S C -3.176 171.341 174.600 -0.138 0.000 0.458 39 S CA -1.153 57.014 58.200 -0.055 0.000 0.571 39 S CB -0.147 62.972 63.200 -0.134 0.000 0.861 39 S HN 0.333 nan 8.310 nan 0.000 0.648 40 P HA 0.425 nan 4.420 nan 0.000 0.271 40 P C -0.630 176.593 177.300 -0.128 0.000 1.218 40 P CA -0.110 63.002 63.100 0.020 0.000 0.780 40 P CB 0.302 32.041 31.700 0.065 0.000 0.901 41 Y N -0.133 120.245 120.300 0.131 0.000 2.334 41 Y HA 0.122 4.672 4.550 0.000 0.000 0.325 41 Y C 1.835 177.770 175.900 0.058 0.000 1.308 41 Y CA -0.411 57.724 58.100 0.059 0.000 1.389 41 Y CB 0.310 38.793 38.460 0.039 0.000 1.328 41 Y HN 0.418 nan 8.280 nan 0.000 0.532 42 C N -0.855 118.569 119.300 0.206 0.000 2.533 42 C HA 0.215 4.675 4.460 0.000 0.000 0.272 42 C C 0.529 175.591 174.990 0.120 0.000 1.371 42 C CA -0.147 58.947 59.018 0.127 0.000 1.758 42 C CB -1.144 26.645 27.740 0.082 0.000 1.972 42 C HN 0.703 nan 8.230 nan 0.000 0.522 43 R N 0.107 120.685 120.500 0.130 0.000 2.739 43 R HA 0.468 4.808 4.340 0.000 0.000 0.271 43 R C -3.581 172.755 176.300 0.060 0.000 1.010 43 R CA -1.618 54.530 56.100 0.079 0.000 0.897 43 R CB -0.087 30.238 30.300 0.040 0.000 1.236 43 R HN -0.176 nan 8.270 nan 0.000 0.466 44 P HA 0.065 nan 4.420 nan 0.000 0.262 44 P C -2.190 175.025 177.300 -0.141 0.000 1.182 44 P CA -0.419 62.690 63.100 0.015 0.000 0.761 44 P CB -0.027 31.686 31.700 0.020 0.000 0.795 45 P HA 0.081 nan 4.420 nan 0.000 0.275 45 P C -0.605 176.538 177.300 -0.261 0.000 1.266 45 P CA -0.161 62.622 63.100 -0.528 0.000 0.793 45 P CB 0.587 31.636 31.700 -1.084 0.000 1.074 46 V N 0.778 120.560 119.914 -0.219 0.000 2.498 46 V HA 0.179 4.299 4.120 0.000 0.000 0.279 46 V C 0.499 176.511 176.094 -0.136 0.000 1.048 46 V CA -0.224 61.993 62.300 -0.140 0.000 0.967 46 V CB 1.271 33.033 31.823 -0.102 0.000 0.988 46 V HN 0.220 nan 8.190 nan 0.000 0.473 47 V N 6.066 125.899 119.914 -0.135 0.000 2.604 47 V HA 0.552 4.672 4.120 0.000 0.000 0.305 47 V C -0.503 175.518 176.094 -0.122 0.000 1.043 47 V CA -0.640 61.561 62.300 -0.165 0.000 0.888 47 V CB 1.803 33.398 31.823 -0.380 0.000 0.995 47 V HN 0.680 nan 8.190 nan 0.000 0.429 48 L N 5.561 126.750 121.223 -0.058 0.000 2.365 48 L HA 0.693 5.033 4.340 0.000 0.000 0.273 48 L C -1.001 175.882 176.870 0.023 0.000 1.000 48 L CA -0.052 54.771 54.840 -0.027 0.000 0.819 48 L CB 1.674 43.729 42.059 -0.007 0.000 1.284 48 L HN 0.539 nan 8.230 nan 0.000 0.418 49 L N 3.393 124.626 121.223 0.018 0.000 2.331 49 L HA 0.710 5.050 4.340 0.000 0.000 0.275 49 L C -0.162 176.747 176.870 0.065 0.000 1.022 49 L CA -0.551 54.333 54.840 0.074 0.000 0.812 49 L CB 1.818 43.910 42.059 0.056 0.000 1.257 49 L HN 0.673 nan 8.230 nan 0.000 0.435 50 S N 2.319 118.071 115.700 0.087 0.000 2.571 50 S HA 0.583 5.053 4.470 0.000 0.000 0.284 50 S C -0.730 173.918 174.600 0.080 0.000 1.128 50 S CA -0.596 57.644 58.200 0.067 0.000 0.970 50 S CB 1.093 64.323 63.200 0.050 0.000 1.039 50 S HN 0.450 nan 8.310 nan 0.000 0.485 51 I N 4.744 125.358 120.570 0.074 0.000 2.347 51 I HA 0.199 4.369 4.170 0.000 0.000 0.294 51 I C 1.291 177.451 176.117 0.072 0.000 1.090 51 I CA -0.128 61.223 61.300 0.084 0.000 1.314 51 I CB 1.083 39.136 38.000 0.088 0.000 1.423 51 I HN 0.835 nan 8.210 nan 0.000 0.503 52 T N 1.253 115.851 114.554 0.074 0.000 3.044 52 T HA 0.164 4.514 4.350 0.000 0.000 0.260 52 T C 0.227 174.964 174.700 0.061 0.000 1.019 52 T CA -0.275 61.860 62.100 0.058 0.000 0.921 52 T CB 0.229 69.124 68.868 0.046 0.000 1.053 52 T HN 0.601 nan 8.240 nan 0.000 0.533 53 Q N 0.326 120.172 119.800 0.078 0.000 2.284 53 Q HA 0.666 5.006 4.340 0.000 0.000 0.269 53 Q C -2.460 173.598 176.000 0.096 0.000 1.026 53 Q CA -1.030 54.821 55.803 0.080 0.000 0.831 53 Q CB 2.138 30.927 28.738 0.085 0.000 1.322 53 Q HN 0.253 nan 8.270 nan 0.000 0.419 54 L N 3.085 124.360 121.223 0.087 0.000 2.482 54 L HA 0.607 4.947 4.340 0.000 0.000 0.263 54 L C -2.104 174.821 176.870 0.092 0.000 0.957 54 L CA -0.158 54.739 54.840 0.096 0.000 0.836 54 L CB 2.316 44.425 42.059 0.085 0.000 1.324 54 L HN 0.721 nan 8.230 nan 0.000 0.406 55 D N 3.564 124.031 120.400 0.112 0.000 2.479 55 D HA 0.557 5.197 4.640 0.000 0.000 0.246 55 D C -1.838 174.574 176.300 0.187 0.000 1.336 55 D CA 0.000 54.087 54.000 0.144 0.000 0.967 55 D CB 1.594 42.485 40.800 0.152 0.000 1.275 55 D HN 0.247 nan 8.370 nan 0.000 0.577 56 V N 2.490 122.495 119.914 0.152 0.000 2.735 56 V HA 0.364 4.484 4.120 0.000 0.000 0.310 56 V C 0.004 176.172 176.094 0.124 0.000 1.061 56 V CA -1.052 61.287 62.300 0.064 0.000 0.913 56 V CB 1.927 33.749 31.823 -0.002 0.000 1.005 56 V HN 0.488 nan 8.190 nan 0.000 0.428 57 E N 2.940 123.174 120.200 0.057 0.000 2.417 57 E HA 0.035 4.385 4.350 0.000 0.000 0.261 57 E C 0.973 177.598 176.600 0.042 0.000 1.000 57 E CA 0.137 56.615 56.400 0.130 0.000 0.919 57 E CB 1.294 30.994 29.700 -0.000 0.000 0.955 57 E HN 0.694 nan 8.360 nan 0.000 0.455 58 Q N 2.304 122.136 119.800 0.054 0.000 2.311 58 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 58 Q C 1.317 177.320 176.000 0.004 0.000 0.954 58 Q CA 1.501 57.316 55.803 0.020 0.000 0.885 58 Q CB -0.249 28.500 28.738 0.019 0.000 0.963 58 Q HN 0.462 nan 8.270 nan 0.000 0.471 59 S N -1.126 114.576 115.700 0.004 0.000 2.561 59 S HA 0.057 4.527 4.470 0.000 0.000 0.225 59 S C 0.474 175.061 174.600 -0.020 0.000 0.977 59 S CA -0.229 57.967 58.200 -0.006 0.000 0.926 59 S CB 0.011 63.209 63.200 -0.003 0.000 0.769 59 S HN 0.238 nan 8.310 nan 0.000 0.533 60 Q N 1.321 121.099 119.800 -0.036 0.000 2.433 60 Q HA 0.463 4.803 4.340 0.000 0.000 0.279 60 Q C -1.085 174.878 176.000 -0.061 0.000 1.105 60 Q CA -0.834 54.938 55.803 -0.051 0.000 0.815 60 Q CB 0.905 29.593 28.738 -0.083 0.000 1.403 60 Q HN 0.165 nan 8.270 nan 0.000 0.435 61 N N 0.834 119.497 118.700 -0.062 0.000 2.395 61 N HA 0.014 4.754 4.740 0.000 0.000 0.246 61 N C -0.299 175.134 175.510 -0.127 0.000 1.246 61 N CA -0.207 52.796 53.050 -0.078 0.000 0.879 61 N CB 0.243 38.684 38.487 -0.076 0.000 1.098 61 N HN 0.394 nan 8.380 nan 0.000 0.444 62 L N 2.463 123.624 121.223 -0.103 0.000 2.369 62 L HA 0.210 4.550 4.340 0.000 0.000 0.279 62 L C -0.203 176.553 176.870 -0.189 0.000 1.108 62 L CA 0.326 55.098 54.840 -0.114 0.000 0.852 62 L CB -0.089 41.940 42.059 -0.049 0.000 1.169 62 L HN 0.405 nan 8.230 nan 0.000 0.452 63 R N 5.493 125.806 120.500 -0.312 0.000 2.468 63 R HA 0.661 5.001 4.340 0.000 0.000 0.302 63 R C -1.540 174.587 176.300 -0.288 0.000 1.041 63 R CA -0.673 55.062 56.100 -0.607 0.000 0.899 63 R CB 1.701 31.116 30.300 -1.476 0.000 1.167 63 R HN 0.550 nan 8.270 nan 0.000 0.483 64 V N 0.252 120.189 119.914 0.038 0.000 2.888 64 V HA 0.723 4.843 4.120 0.000 0.000 0.309 64 V C -0.567 175.741 176.094 0.357 0.000 1.114 64 V CA -0.923 61.523 62.300 0.244 0.000 0.940 64 V CB 2.394 34.322 31.823 0.175 0.000 1.021 64 V HN 0.601 nan 8.190 nan 0.000 0.426 65 I N 2.621 123.429 120.570 0.397 0.000 2.582 65 I HA 0.804 4.974 4.170 0.000 0.000 0.292 65 I C 0.125 176.340 176.117 0.164 0.000 1.066 65 I CA -0.976 60.465 61.300 0.236 0.000 1.053 65 I CB 2.338 40.417 38.000 0.131 0.000 1.241 65 I HN 0.946 nan 8.210 nan 0.000 0.421 66 A N 4.993 127.861 122.820 0.080 0.000 2.280 66 A HA 0.722 5.042 4.320 0.000 0.000 0.320 66 A C -0.421 177.143 177.584 -0.034 0.000 1.366 66 A CA -0.375 51.691 52.037 0.048 0.000 0.938 66 A CB 0.372 19.409 19.000 0.061 0.000 1.157 66 A HN 0.650 nan 8.150 nan 0.000 0.536 67 R N 2.593 123.038 120.500 -0.091 0.000 2.387 67 R HA 0.552 4.892 4.340 0.000 0.000 0.314 67 R C -1.447 174.705 176.300 -0.247 0.000 0.958 67 R CA -0.679 55.262 56.100 -0.264 0.000 0.846 67 R CB 0.858 30.857 30.300 -0.503 0.000 1.147 67 R HN 0.539 nan 8.270 nan 0.000 0.447 68 L N 6.111 127.205 121.223 -0.216 0.000 2.268 68 L HA 0.309 4.649 4.340 0.000 0.000 0.289 68 L C -0.475 176.304 176.870 -0.151 0.000 1.064 68 L CA 0.224 54.999 54.840 -0.108 0.000 0.824 68 L CB 0.425 42.423 42.059 -0.101 0.000 1.202 68 L HN 0.820 nan 8.230 nan 0.000 0.433 69 Y N 2.171 122.476 120.300 0.009 0.000 2.206 69 Y HA 0.088 4.638 4.550 -0.000 0.000 0.292 69 Y C 1.253 177.150 175.900 -0.005 0.000 1.123 69 Y CA 0.922 59.017 58.100 -0.010 0.000 1.142 69 Y CB 0.300 38.753 38.460 -0.012 0.000 1.006 69 Y HN 0.725 nan 8.280 nan 0.000 0.518 70 S N -1.566 114.233 115.700 0.165 0.000 2.578 70 S HA 0.638 5.108 4.470 0.000 0.000 0.272 70 S C -1.625 173.041 174.600 0.110 0.000 1.145 70 S CA -1.052 57.208 58.200 0.101 0.000 0.835 70 S CB 1.658 64.908 63.200 0.083 0.000 1.104 70 S HN -0.193 nan 8.310 nan 0.000 0.458 71 V N 1.822 121.783 119.914 0.079 0.000 2.760 71 V HA 0.887 5.007 4.120 0.000 0.000 0.309 71 V C -0.078 176.070 176.094 0.090 0.000 1.077 71 V CA -0.071 62.293 62.300 0.106 0.000 0.910 71 V CB 1.667 33.528 31.823 0.063 0.000 1.008 71 V HN 1.321 nan 8.190 nan 0.000 0.424 72 S N 4.437 120.207 115.700 0.116 0.000 2.709 72 S HA 0.693 5.163 4.470 0.000 0.000 0.302 72 S C -2.427 172.315 174.600 0.236 0.000 1.127 72 S CA -1.645 56.625 58.200 0.117 0.000 0.905 72 S CB 2.432 65.665 63.200 0.056 0.000 1.151 72 S HN 0.408 nan 8.310 nan 0.000 0.510 73 P HA 0.021 nan 4.420 nan 0.000 0.222 73 P C 1.019 178.618 177.300 0.497 0.000 1.147 73 P CA 1.141 64.458 63.100 0.361 0.000 0.790 73 P CB -0.101 31.737 31.700 0.229 0.000 0.780 74 S N -2.928 112.943 115.700 0.285 0.000 2.539 74 S HA 0.542 5.012 4.470 0.000 0.000 0.221 74 S C 0.877 175.391 174.600 -0.143 0.000 0.987 74 S CA 0.219 58.545 58.200 0.211 0.000 0.929 74 S CB 0.129 63.368 63.200 0.066 0.000 0.832 74 S HN 0.267 nan 8.310 nan 0.000 0.492 75 G N 0.817 109.339 108.800 -0.464 0.000 2.323 75 G HA2 0.470 4.430 3.960 0.000 0.000 0.291 75 G HA3 0.470 4.430 3.960 0.000 0.000 0.291 75 G C -1.633 172.973 174.900 -0.489 0.000 1.278 75 G CA -0.465 43.977 45.100 -1.096 0.000 0.860 75 G HN 0.763 nan 8.290 nan 0.000 0.504 76 F N -1.623 117.994 119.950 -0.556 0.000 2.741 76 F HA 0.867 5.394 4.527 -0.000 0.000 0.313 76 F C -0.878 174.782 175.800 -0.235 0.000 1.153 76 F CA -1.320 56.501 58.000 -0.297 0.000 0.931 76 F CB 2.139 40.999 39.000 -0.233 0.000 1.335 76 F HN 0.574 nan 8.300 nan 0.000 0.460 77 K N 1.820 122.236 120.400 0.027 0.000 2.274 77 K HA 0.866 5.186 4.320 0.000 0.000 0.262 77 K C -1.514 175.228 176.600 0.238 0.000 0.961 77 K CA -0.535 55.753 56.287 0.002 0.000 0.833 77 K CB 1.541 34.050 32.500 0.016 0.000 1.102 77 K HN 1.099 nan 8.250 nan 0.000 0.436 78 A N 2.150 125.076 122.820 0.177 0.000 2.515 78 A HA 0.696 5.016 4.320 0.000 0.000 0.296 78 A C -1.252 176.431 177.584 0.165 0.000 1.094 78 A CA -0.710 51.471 52.037 0.240 0.000 0.718 78 A CB 1.747 20.939 19.000 0.319 0.000 1.307 78 A HN 0.777 nan 8.150 nan 0.000 0.408 79 S N -0.623 115.165 115.700 0.147 0.000 2.564 79 S HA 0.622 5.092 4.470 0.000 0.000 0.274 79 S C -0.666 173.933 174.600 -0.003 0.000 1.124 79 S CA -0.644 57.599 58.200 0.071 0.000 0.869 79 S CB 0.946 64.271 63.200 0.208 0.000 1.105 79 S HN 1.063 nan 8.310 nan 0.000 0.472 80 c N 2.796 121.289 118.600 -0.179 0.000 2.435 80 c HA 0.661 5.231 4.570 0.000 0.000 0.375 80 c C -0.427 173.530 174.090 -0.221 0.000 1.281 80 c CA -0.316 55.874 56.329 -0.232 0.000 1.963 80 c CB -1.360 40.850 42.510 -0.500 0.000 2.490 80 c HN 0.836 nan 8.230 nan 0.000 0.557 81 Y N 1.686 121.999 120.300 0.022 0.000 2.457 81 Y HA 0.634 5.184 4.550 0.000 0.000 0.343 81 Y C 0.061 176.237 175.900 0.459 0.000 0.994 81 Y CA -0.045 58.187 58.100 0.220 0.000 1.031 81 Y CB 1.797 40.359 38.460 0.170 0.000 1.246 81 Y HN 0.700 nan 8.280 nan 0.000 0.449 82 T N 4.459 119.223 114.554 0.351 0.000 2.778 82 T HA 0.704 5.054 4.350 0.000 0.000 0.293 82 T C -2.019 172.858 174.700 0.295 0.000 1.144 82 T CA -0.325 61.988 62.100 0.355 0.000 1.010 82 T CB 0.931 69.909 68.868 0.184 0.000 1.325 82 T HN 0.815 nan 8.240 nan 0.000 0.515 83 W N -0.078 121.226 121.300 0.006 0.000 2.959 83 W HA 0.683 5.343 4.660 0.000 0.000 0.358 83 W C -0.161 176.416 176.519 0.096 0.000 1.228 83 W CA -0.538 56.817 57.345 0.017 0.000 1.183 83 W CB -0.318 29.182 29.460 0.067 0.000 1.467 83 W HN 1.104 nan 8.180 nan 0.000 0.578 84 H N 0.997 120.161 119.070 0.157 0.000 1.452 84 H HA -0.356 4.200 4.556 -0.000 0.000 0.090 84 H C 1.034 176.323 175.328 -0.065 0.000 1.382 84 H CA 2.839 58.909 56.048 0.036 0.000 1.901 84 H CB -0.705 29.073 29.762 0.027 0.000 2.257 84 H HN 0.796 nan 8.280 nan 0.000 0.961 85 N N 0.276 118.821 118.700 -0.258 0.000 2.235 85 N HA 0.111 4.851 4.740 0.000 0.000 0.209 85 N C -0.563 174.829 175.510 -0.197 0.000 1.122 85 N CA 0.602 53.487 53.050 -0.275 0.000 0.845 85 N CB -0.105 38.177 38.487 -0.342 0.000 1.004 85 N HN 0.439 nan 8.380 nan 0.000 0.499 86 T N 1.159 115.589 114.554 -0.205 0.000 2.946 86 T HA 0.038 4.388 4.350 0.000 0.000 0.311 86 T C 0.110 174.647 174.700 -0.272 0.000 1.063 86 T CA 0.352 62.311 62.100 -0.235 0.000 1.139 86 T CB 0.673 69.368 68.868 -0.289 0.000 0.994 86 T HN 0.205 nan 8.240 nan 0.000 0.547 87 K N 2.791 123.002 120.400 -0.314 0.000 2.358 87 K HA 0.495 4.815 4.320 0.000 0.000 0.260 87 K C -1.442 174.806 176.600 -0.587 0.000 0.956 87 K CA -0.629 55.371 56.287 -0.478 0.000 0.834 87 K CB 0.995 33.184 32.500 -0.517 0.000 1.102 87 K HN 0.324 nan 8.250 nan 0.000 0.431 88 V N 6.995 126.545 119.914 -0.607 0.000 2.347 88 V HA 0.231 4.351 4.120 0.000 0.000 0.280 88 V C -0.016 175.758 176.094 -0.533 0.000 1.021 88 V CA -0.475 61.531 62.300 -0.491 0.000 0.847 88 V CB 0.743 32.317 31.823 -0.416 0.000 0.990 88 V HN 0.787 nan 8.190 nan 0.000 0.444 89 Y N 1.871 122.095 120.300 -0.126 0.000 2.365 89 Y HA 0.179 4.729 4.550 -0.000 0.000 0.293 89 Y C 1.200 177.082 175.900 -0.030 0.000 1.119 89 Y CA 0.149 58.197 58.100 -0.086 0.000 1.203 89 Y CB 0.414 38.843 38.460 -0.052 0.000 1.026 89 Y HN 0.584 nan 8.280 nan 0.000 0.549 90 S N 0.179 115.968 115.700 0.148 0.000 2.543 90 S HA 0.551 5.021 4.470 0.000 0.000 0.273 90 S C -1.215 173.499 174.600 0.189 0.000 1.152 90 S CA -0.787 57.512 58.200 0.165 0.000 0.910 90 S CB 2.270 65.556 63.200 0.143 0.000 1.105 90 S HN 0.164 nan 8.310 nan 0.000 0.465 91 M N 2.327 122.081 119.600 0.256 0.000 2.322 91 M HA 0.587 5.067 4.480 0.000 0.000 0.286 91 M C -1.863 174.559 176.300 0.203 0.000 1.111 91 M CA -0.030 55.417 55.300 0.246 0.000 0.941 91 M CB 1.831 34.643 32.600 0.353 0.000 1.671 91 M HN 0.645 nan 8.290 nan 0.000 0.470 92 S N 4.634 120.426 115.700 0.153 0.000 2.536 92 S HA 0.712 5.182 4.470 0.000 0.000 0.287 92 S C -1.025 173.652 174.600 0.129 0.000 1.101 92 S CA -0.693 57.588 58.200 0.134 0.000 0.950 92 S CB 1.823 65.091 63.200 0.114 0.000 1.056 92 S HN 0.671 nan 8.310 nan 0.000 0.481 93 I N 2.025 122.683 120.570 0.146 0.000 2.406 93 I HA 0.351 4.521 4.170 0.000 0.000 0.290 93 I C -0.086 176.152 176.117 0.201 0.000 0.999 93 I CA -0.298 61.103 61.300 0.168 0.000 1.124 93 I CB 1.892 40.003 38.000 0.186 0.000 1.289 93 I HN 0.457 nan 8.210 nan 0.000 0.441 94 S N 6.388 122.177 115.700 0.149 0.000 2.585 94 S HA 0.546 5.016 4.470 0.000 0.000 0.277 94 S C -0.991 173.721 174.600 0.187 0.000 1.241 94 S CA -0.623 57.634 58.200 0.094 0.000 1.041 94 S CB 0.882 64.090 63.200 0.013 0.000 0.987 94 S HN 0.628 nan 8.310 nan 0.000 0.512 95 W N 2.277 123.631 121.300 0.089 0.000 3.033 95 W HA 0.801 5.461 4.660 -0.000 0.000 0.336 95 W C -1.831 174.718 176.519 0.049 0.000 1.173 95 W CA -1.003 56.374 57.345 0.053 0.000 1.185 95 W CB 0.730 30.245 29.460 0.091 0.000 1.425 95 W HN 0.551 nan 8.180 nan 0.000 0.536 96 I N 2.920 123.674 120.570 0.307 0.000 2.769 96 I HA 0.456 4.626 4.170 0.000 0.000 0.298 96 I C -0.684 175.619 176.117 0.310 0.000 1.128 96 I CA -0.580 60.849 61.300 0.214 0.000 1.031 96 I CB 2.476 40.500 38.000 0.039 0.000 1.235 96 I HN 0.514 nan 8.210 nan 0.000 0.423 97 S N 7.276 123.161 115.700 0.309 0.000 2.500 97 S HA 0.746 5.216 4.470 0.000 0.000 0.301 97 S C -0.924 173.666 174.600 -0.017 0.000 1.092 97 S CA -0.667 57.588 58.200 0.091 0.000 1.030 97 S CB 1.589 64.797 63.200 0.015 0.000 1.031 97 S HN 0.475 nan 8.310 nan 0.000 0.483 98 I N 1.719 122.210 120.570 -0.132 0.000 2.499 98 I HA 0.566 4.736 4.170 0.000 0.000 0.288 98 I C 0.760 176.746 176.117 -0.217 0.000 1.048 98 I CA -0.782 60.455 61.300 -0.105 0.000 1.062 98 I CB 1.555 39.519 38.000 -0.060 0.000 1.238 98 I HN 0.916 nan 8.210 nan 0.000 0.426 99 E N 0.000 120.102 120.200 -0.163 0.000 2.725 99 E HA 0.000 4.350 4.350 0.000 0.000 0.291 99 E CA 0.000 56.278 56.400 -0.204 0.000 0.976 99 E CB 0.000 29.748 29.700 0.079 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440