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 2j00_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 1.966 121.880 119.914 0.001 0.000 2.686 2 V HA 0.569 4.689 4.120 0.000 0.000 0.295 2 V C -0.376 175.701 176.094 -0.028 0.000 1.055 2 V CA 0.142 62.422 62.300 -0.033 0.000 1.050 2 V CB 0.653 32.446 31.823 -0.051 0.000 0.984 2 V HN 0.797 nan 8.190 nan 0.000 0.482 3 K N 4.961 125.328 120.400 -0.055 0.000 2.444 3 K HA 0.615 4.935 4.320 0.000 0.000 0.252 3 K C -1.736 174.832 176.600 -0.053 0.000 0.993 3 K CA -0.955 55.315 56.287 -0.029 0.000 0.847 3 K CB 2.350 34.845 32.500 -0.007 0.000 1.340 3 K HN 0.497 nan 8.250 nan 0.000 0.446 4 I N 2.658 123.222 120.570 -0.009 0.000 2.390 4 I HA 0.305 4.475 4.170 0.000 0.000 0.283 4 I C -0.286 175.845 176.117 0.023 0.000 1.016 4 I CA -0.144 61.154 61.300 -0.004 0.000 1.151 4 I CB 0.963 38.987 38.000 0.040 0.000 1.293 4 I HN 0.558 nan 8.210 nan 0.000 0.458 5 R N 4.477 124.991 120.500 0.023 0.000 2.810 5 R HA 0.799 5.139 4.340 0.000 0.000 0.266 5 R C -1.710 174.643 176.300 0.088 0.000 1.061 5 R CA -1.069 55.065 56.100 0.056 0.000 0.943 5 R CB 0.965 31.297 30.300 0.053 0.000 1.237 5 R HN 0.104 nan 8.270 nan 0.000 0.459 6 L N 0.630 121.942 121.223 0.148 0.000 2.360 6 L HA 0.709 5.049 4.340 0.000 0.000 0.271 6 L C -0.312 176.694 176.870 0.227 0.000 1.057 6 L CA -0.332 54.662 54.840 0.256 0.000 0.803 6 L CB 1.650 43.960 42.059 0.417 0.000 1.207 6 L HN 0.890 nan 8.230 nan 0.000 0.445 7 A N 2.521 125.457 122.820 0.194 0.000 2.357 7 A HA 0.625 4.945 4.320 0.000 0.000 0.295 7 A C -0.188 177.232 177.584 -0.273 0.000 1.121 7 A CA -0.703 51.317 52.037 -0.029 0.000 0.742 7 A CB 0.693 19.689 19.000 -0.008 0.000 1.181 7 A HN 0.665 nan 8.150 nan 0.000 0.454 8 R N 1.169 121.351 120.500 -0.530 0.000 2.734 8 R HA 0.484 4.824 4.340 0.000 0.000 0.266 8 R C -0.972 174.898 176.300 -0.717 0.000 1.044 8 R CA 0.970 56.620 56.100 -0.749 0.000 1.128 8 R CB 0.227 30.163 30.300 -0.607 0.000 1.010 8 R HN 0.640 nan 8.270 nan 0.000 0.461 9 F N -0.432 119.380 119.950 -0.230 0.000 3.698 9 F HA 0.409 4.936 4.527 0.000 0.000 0.330 9 F C 0.923 176.674 175.800 -0.082 0.000 1.176 9 F CA 0.293 58.231 58.000 -0.102 0.000 0.899 9 F CB 0.008 38.980 39.000 -0.046 0.000 1.645 9 F HN 0.774 nan 8.300 nan 0.000 0.522 10 G N 0.704 109.610 108.800 0.177 0.000 2.578 10 G HA2 -0.096 3.864 3.960 0.000 0.000 0.275 10 G HA3 -0.096 3.864 3.960 0.000 0.000 0.275 10 G C -0.307 174.601 174.900 0.014 0.000 1.271 10 G CA -0.060 45.041 45.100 0.001 0.000 0.941 10 G HN 0.858 nan 8.290 nan 0.000 0.564 11 S N -0.606 115.101 115.700 0.011 0.000 2.753 11 S HA 0.633 5.103 4.470 0.000 0.000 0.302 11 S C 0.393 174.990 174.600 -0.005 0.000 1.104 11 S CA -0.167 58.033 58.200 -0.001 0.000 0.968 11 S CB 1.492 64.691 63.200 -0.002 0.000 1.278 11 S HN 0.852 nan 8.310 nan 0.000 0.549 12 K N 0.205 120.579 120.400 -0.043 0.000 2.168 12 K HA 0.075 4.395 4.320 0.000 0.000 0.258 12 K C -0.509 176.075 176.600 -0.027 0.000 1.010 12 K CA -0.057 56.156 56.287 -0.122 0.000 0.929 12 K CB 0.022 32.375 32.500 -0.246 0.000 0.998 12 K HN 0.654 nan 8.250 nan 0.000 0.479 13 H N 0.364 119.448 119.070 0.024 0.000 2.636 13 H HA -0.227 4.329 4.556 0.000 0.000 0.312 13 H C -0.857 174.496 175.328 0.042 0.000 1.106 13 H CA 1.311 57.376 56.048 0.027 0.000 1.139 13 H CB -1.337 28.437 29.762 0.019 0.000 1.423 13 H HN 0.631 nan 8.280 nan 0.000 0.407 14 N N -0.719 118.077 118.700 0.160 0.000 2.926 14 N HA 0.171 4.912 4.740 0.000 0.000 0.201 14 N C -3.010 172.629 175.510 0.215 0.000 1.419 14 N CA -0.999 52.155 53.050 0.173 0.000 0.838 14 N CB 0.931 39.520 38.487 0.171 0.000 1.534 14 N HN -0.096 nan 8.380 nan 0.000 0.569 15 P HA 0.196 nan 4.420 nan 0.000 0.270 15 P C -0.964 176.440 177.300 0.172 0.000 1.227 15 P CA 0.519 63.705 63.100 0.143 0.000 0.788 15 P CB 0.352 32.205 31.700 0.255 0.000 0.926 16 H N -0.823 118.265 119.070 0.031 0.000 3.361 16 H HA 0.238 4.794 4.556 0.000 0.000 0.386 16 H C -0.834 174.566 175.328 0.120 0.000 1.599 16 H CA -0.245 55.866 56.048 0.105 0.000 1.641 16 H CB -0.590 29.217 29.762 0.075 0.000 2.241 16 H HN 0.260 nan 8.280 nan 0.000 0.639 17 Y N 0.978 121.362 120.300 0.141 0.000 2.240 17 Y HA 0.397 4.948 4.550 0.000 0.000 0.341 17 Y C 0.871 176.965 175.900 0.325 0.000 1.326 17 Y CA -0.331 57.901 58.100 0.220 0.000 1.569 17 Y CB 0.708 39.254 38.460 0.142 0.000 1.426 17 Y HN 0.360 nan 8.280 nan 0.000 0.587 18 R N 1.498 122.271 120.500 0.455 0.000 2.539 18 R HA 0.339 4.680 4.340 0.000 0.000 0.295 18 R C -1.709 174.701 176.300 0.183 0.000 1.138 18 R CA -0.603 55.688 56.100 0.318 0.000 0.936 18 R CB 0.324 30.827 30.300 0.338 0.000 1.182 18 R HN 0.500 nan 8.270 nan 0.000 0.459 19 I N 4.954 125.612 120.570 0.147 0.000 2.792 19 I HA -0.004 4.166 4.170 0.000 0.000 0.284 19 I C 0.274 176.372 176.117 -0.032 0.000 1.166 19 I CA 0.712 62.052 61.300 0.067 0.000 1.375 19 I CB -0.196 37.820 38.000 0.027 0.000 1.421 19 I HN 0.293 nan 8.210 nan 0.000 0.544 20 V N 7.532 127.420 119.914 -0.045 0.000 3.159 20 V HA 0.612 4.732 4.120 0.000 0.000 0.308 20 V C -0.968 175.069 176.094 -0.094 0.000 1.190 20 V CA -0.765 61.455 62.300 -0.132 0.000 1.037 20 V CB 3.124 34.767 31.823 -0.299 0.000 1.060 20 V HN 0.463 nan 8.190 nan 0.000 0.437 21 V N 2.302 122.126 119.914 -0.151 0.000 2.378 21 V HA 0.970 5.091 4.120 0.000 0.000 0.288 21 V C -0.385 175.581 176.094 -0.213 0.000 1.016 21 V CA 0.629 62.777 62.300 -0.253 0.000 0.840 21 V CB 1.016 32.475 31.823 -0.607 0.000 0.994 21 V HN 1.248 nan 8.190 nan 0.000 0.431 22 T N 1.177 115.650 114.554 -0.135 0.000 2.838 22 T HA 0.467 4.817 4.350 0.000 0.000 0.292 22 T C -0.719 173.932 174.700 -0.082 0.000 1.113 22 T CA -0.547 61.508 62.100 -0.076 0.000 1.008 22 T CB 1.862 70.738 68.868 0.013 0.000 1.259 22 T HN 0.852 nan 8.240 nan 0.000 0.520 23 D N -0.014 120.355 120.400 -0.051 0.000 2.350 23 D HA 0.346 4.986 4.640 0.000 0.000 0.249 23 D C 1.581 177.871 176.300 -0.017 0.000 1.119 23 D CA 0.229 54.208 54.000 -0.035 0.000 0.886 23 D CB 1.705 42.493 40.800 -0.019 0.000 1.195 23 D HN 0.752 nan 8.370 nan 0.000 0.437 24 A N 5.918 128.730 122.820 -0.012 0.000 1.896 24 A HA -0.294 4.026 4.320 0.000 0.000 0.220 24 A C 2.150 179.734 177.584 0.001 0.000 1.206 24 A CA 1.772 53.808 52.037 -0.003 0.000 0.647 24 A CB -0.463 18.538 19.000 0.002 0.000 0.828 24 A HN 0.815 nan 8.150 nan 0.000 0.455 25 R N -0.471 120.029 120.500 0.000 0.000 2.133 25 R HA -0.130 4.210 4.340 0.000 0.000 0.247 25 R C 0.865 177.166 176.300 0.001 0.000 1.151 25 R CA 1.129 57.229 56.100 0.001 0.000 0.971 25 R CB -0.405 29.896 30.300 0.001 0.000 0.866 25 R HN 0.509 nan 8.270 nan 0.000 0.447 26 R N 2.149 122.649 120.500 0.001 0.000 2.811 26 R HA -0.038 4.303 4.340 0.000 0.000 0.265 26 R C 0.569 176.870 176.300 0.002 0.000 1.026 26 R CA 0.171 56.272 56.100 0.002 0.000 1.142 26 R CB 0.297 30.601 30.300 0.007 0.000 1.027 26 R HN 0.111 nan 8.270 nan 0.000 0.465 27 K N 2.428 122.827 120.400 -0.002 0.000 2.156 27 K HA -0.027 4.293 4.320 0.000 0.000 0.242 27 K C 0.830 177.426 176.600 -0.007 0.000 1.033 27 K CA -0.091 56.191 56.287 -0.008 0.000 0.878 27 K CB 0.410 32.900 32.500 -0.017 0.000 1.057 27 K HN 0.589 nan 8.250 nan 0.000 0.505 28 R N 0.374 120.863 120.500 -0.019 0.000 2.147 28 R HA -0.182 4.158 4.340 0.000 0.000 0.225 28 R C 0.748 177.017 176.300 -0.052 0.000 1.120 28 R CA 2.395 58.478 56.100 -0.028 0.000 0.891 28 R CB -0.494 29.779 30.300 -0.044 0.000 0.822 28 R HN 0.684 nan 8.270 nan 0.000 0.433 29 D N 0.517 120.853 120.400 -0.106 0.000 2.346 29 D HA 0.099 4.740 4.640 0.000 0.000 0.248 29 D C 0.508 176.777 176.300 -0.051 0.000 1.173 29 D CA 0.698 54.598 54.000 -0.166 0.000 0.878 29 D CB -0.128 40.514 40.800 -0.262 0.000 0.919 29 D HN 0.467 nan 8.370 nan 0.000 0.513 30 G N 0.487 109.284 108.800 -0.005 0.000 2.418 30 G HA2 -0.071 3.889 3.960 0.000 0.000 0.276 30 G HA3 -0.071 3.889 3.960 0.000 0.000 0.276 30 G C 0.155 175.083 174.900 0.047 0.000 1.442 30 G CA -0.539 44.570 45.100 0.014 0.000 1.066 30 G HN 0.167 nan 8.290 nan 0.000 0.553 31 K N 0.269 120.676 120.400 0.011 0.000 2.262 31 K HA 0.317 4.637 4.320 0.000 0.000 0.282 31 K C -0.509 176.095 176.600 0.008 0.000 1.066 31 K CA -0.617 55.639 56.287 -0.052 0.000 0.901 31 K CB 0.345 32.799 32.500 -0.077 0.000 1.089 31 K HN 0.487 nan 8.250 nan 0.000 0.476 32 Y N 2.680 122.996 120.300 0.026 0.000 2.281 32 Y HA 0.175 4.725 4.550 0.000 0.000 0.337 32 Y C 0.954 176.839 175.900 -0.024 0.000 1.304 32 Y CA -1.054 57.046 58.100 -0.001 0.000 1.465 32 Y CB 0.253 38.728 38.460 0.025 0.000 1.350 32 Y HN 0.319 nan 8.280 nan 0.000 0.575 33 I N -0.281 120.372 120.570 0.138 0.000 3.228 33 I HA 0.144 4.314 4.170 0.000 0.000 0.279 33 I C 0.221 176.407 176.117 0.116 0.000 1.221 33 I CA 0.774 62.090 61.300 0.025 0.000 1.458 33 I CB -0.942 36.953 38.000 -0.176 0.000 1.105 33 I HN 0.902 nan 8.210 nan 0.000 0.445 34 E N 0.996 121.321 120.200 0.208 0.000 3.097 34 E HA 0.076 4.426 4.350 0.000 0.000 0.325 34 E C -1.018 175.652 176.600 0.117 0.000 1.093 34 E CA -0.439 56.116 56.400 0.258 0.000 0.893 34 E CB 1.582 31.461 29.700 0.299 0.000 1.209 34 E HN 0.050 nan 8.360 nan 0.000 0.462 35 K N 4.342 124.788 120.400 0.077 0.000 2.154 35 K HA 0.422 4.742 4.320 0.000 0.000 0.264 35 K C 0.813 177.407 176.600 -0.010 0.000 1.008 35 K CA 0.028 56.228 56.287 -0.145 0.000 0.937 35 K CB 0.549 32.949 32.500 -0.168 0.000 1.002 35 K HN 0.564 nan 8.250 nan 0.000 0.469 36 I N -1.500 119.045 120.570 -0.042 0.000 4.620 36 I HA 0.424 4.594 4.170 0.000 0.000 0.347 36 I C 0.243 176.311 176.117 -0.081 0.000 1.302 36 I CA -0.588 60.704 61.300 -0.014 0.000 1.277 36 I CB 1.096 39.117 38.000 0.035 0.000 1.566 36 I HN 0.698 nan 8.210 nan 0.000 0.547 37 G N 1.419 110.157 108.800 -0.104 0.000 2.313 37 G HA2 0.450 4.410 3.960 0.000 0.000 0.296 37 G HA3 0.450 4.410 3.960 0.000 0.000 0.296 37 G C -2.167 172.683 174.900 -0.083 0.000 1.356 37 G CA -0.356 44.610 45.100 -0.222 0.000 0.833 37 G HN 0.283 nan 8.290 nan 0.000 0.552 38 Y N -1.544 118.800 120.300 0.072 0.000 2.581 38 Y HA 0.878 5.428 4.550 0.000 0.000 0.345 38 Y C -1.276 174.768 175.900 0.240 0.000 1.036 38 Y CA -2.494 55.692 58.100 0.144 0.000 1.042 38 Y CB 1.891 40.417 38.460 0.110 0.000 1.289 38 Y HN 1.093 nan 8.280 nan 0.000 0.471 39 Y N 1.628 122.159 120.300 0.384 0.000 2.441 39 Y HA 0.523 5.074 4.550 0.000 0.000 0.334 39 Y C -2.147 173.942 175.900 0.314 0.000 1.061 39 Y CA -2.125 56.161 58.100 0.310 0.000 1.032 39 Y CB 2.057 40.633 38.460 0.194 0.000 1.266 39 Y HN 0.826 nan 8.280 nan 0.000 0.441 40 D N 8.509 129.030 120.400 0.202 0.000 2.472 40 D HA 0.368 5.009 4.640 0.000 0.000 0.234 40 D C -2.589 173.554 176.300 -0.262 0.000 1.088 40 D CA -2.547 51.332 54.000 -0.202 0.000 0.882 40 D CB 1.700 42.438 40.800 -0.103 0.000 1.037 40 D HN 0.377 nan 8.370 nan 0.000 0.520 41 P HA 0.081 nan 4.420 nan 0.000 0.262 41 P C 0.016 177.223 177.300 -0.156 0.000 1.647 41 P CA 0.141 63.049 63.100 -0.320 0.000 0.865 41 P CB 0.009 31.464 31.700 -0.407 0.000 1.834 42 R N -0.459 119.942 120.500 -0.165 0.000 2.435 42 R HA 0.055 4.395 4.340 0.000 0.000 0.276 42 R C -0.079 176.103 176.300 -0.196 0.000 0.866 42 R CA -0.445 55.558 56.100 -0.162 0.000 1.085 42 R CB 0.081 30.309 30.300 -0.119 0.000 1.751 42 R HN -0.068 nan 8.270 nan 0.000 0.463 43 K N 1.177 121.443 120.400 -0.222 0.000 3.490 43 K HA -0.179 4.141 4.320 0.000 0.000 0.273 43 K C 0.818 177.372 176.600 -0.076 0.000 0.916 43 K CA 1.281 57.426 56.287 -0.237 0.000 0.718 43 K CB -2.035 30.058 32.500 -0.678 0.000 1.477 43 K HN 0.520 nan 8.250 nan 0.000 0.452 44 T N -4.407 110.143 114.554 -0.007 0.000 3.023 44 T HA -0.026 4.324 4.350 0.000 0.000 0.266 44 T C 0.874 175.615 174.700 0.069 0.000 1.093 44 T CA 0.839 62.955 62.100 0.026 0.000 1.129 44 T CB 0.207 69.109 68.868 0.056 0.000 0.899 44 T HN 0.258 nan 8.240 nan 0.000 0.491 45 T N 3.167 117.792 114.554 0.120 0.000 2.888 45 T HA 0.447 4.797 4.350 0.000 0.000 0.284 45 T C -1.834 173.003 174.700 0.228 0.000 1.017 45 T CA -1.595 60.596 62.100 0.151 0.000 1.022 45 T CB 2.114 71.077 68.868 0.158 0.000 1.013 45 T HN -0.048 nan 8.240 nan 0.000 0.465 46 P HA 0.001 nan 4.420 nan 0.000 0.226 46 P C -0.204 177.297 177.300 0.336 0.000 1.153 46 P CA 0.842 64.091 63.100 0.248 0.000 0.777 46 P CB 0.354 32.145 31.700 0.152 0.000 0.794 47 D N 0.341 120.907 120.400 0.277 0.000 2.514 47 D HA 0.050 4.690 4.640 0.000 0.000 0.267 47 D C 1.053 177.545 176.300 0.321 0.000 1.165 47 D CA -0.403 53.729 54.000 0.219 0.000 0.958 47 D CB -0.058 40.853 40.800 0.185 0.000 0.992 47 D HN 0.346 nan 8.370 nan 0.000 0.506 48 W N 0.940 122.356 121.300 0.193 0.000 2.539 48 W HA 0.157 4.817 4.660 0.000 0.000 0.281 48 W C 0.132 176.856 176.519 0.342 0.000 1.220 48 W CA -0.084 57.406 57.345 0.242 0.000 1.332 48 W CB -0.400 29.174 29.460 0.191 0.000 1.095 48 W HN 0.066 nan 8.180 nan 0.000 0.571 49 L N 1.879 122.849 121.223 -0.422 0.000 2.334 49 L HA 0.693 5.033 4.340 0.000 0.000 0.270 49 L C -0.450 176.221 176.870 -0.331 0.000 1.018 49 L CA -0.887 53.723 54.840 -0.384 0.000 0.811 49 L CB 1.487 43.041 42.059 -0.843 0.000 1.271 49 L HN -0.128 nan 8.230 nan 0.000 0.443 50 K N 2.837 123.020 120.400 -0.363 0.000 2.609 50 K HA 0.473 4.793 4.320 0.000 0.000 0.261 50 K C -2.464 173.898 176.600 -0.397 0.000 0.945 50 K CA -0.377 55.647 56.287 -0.438 0.000 0.898 50 K CB 1.336 33.393 32.500 -0.738 0.000 1.349 50 K HN 0.418 nan 8.250 nan 0.000 0.420 51 V N 3.615 123.366 119.914 -0.272 0.000 2.610 51 V HA 0.169 4.289 4.120 0.000 0.000 0.298 51 V C -0.795 175.215 176.094 -0.141 0.000 1.067 51 V CA -1.046 61.137 62.300 -0.196 0.000 0.894 51 V CB 1.699 33.431 31.823 -0.152 0.000 1.015 51 V HN 0.767 nan 8.190 nan 0.000 0.432 52 D N 4.007 124.340 120.400 -0.112 0.000 2.363 52 D HA 0.081 4.721 4.640 0.000 0.000 0.263 52 D C 1.154 177.418 176.300 -0.059 0.000 1.258 52 D CA 0.342 54.298 54.000 -0.073 0.000 0.907 52 D CB 1.918 42.692 40.800 -0.044 0.000 1.107 52 D HN 0.416 nan 8.370 nan 0.000 0.495 53 V N 2.723 122.594 119.914 -0.071 0.000 2.283 53 V HA -0.113 4.007 4.120 0.000 0.000 0.243 53 V C 2.036 178.095 176.094 -0.058 0.000 1.039 53 V CA 0.850 63.102 62.300 -0.079 0.000 1.016 53 V CB -0.635 31.131 31.823 -0.094 0.000 0.650 53 V HN 0.412 nan 8.190 nan 0.000 0.449 54 E N 0.733 120.902 120.200 -0.051 0.000 2.136 54 E HA -0.262 4.088 4.350 0.000 0.000 0.208 54 E C 2.419 179.003 176.600 -0.027 0.000 1.035 54 E CA 2.158 58.532 56.400 -0.042 0.000 0.838 54 E CB -0.397 29.275 29.700 -0.047 0.000 0.748 54 E HN 0.578 nan 8.360 nan 0.000 0.459 55 R N -0.039 120.448 120.500 -0.022 0.000 2.061 55 R HA -0.020 4.320 4.340 0.000 0.000 0.230 55 R C 2.358 178.722 176.300 0.106 0.000 1.140 55 R CA 1.221 57.326 56.100 0.008 0.000 0.940 55 R CB -1.074 29.259 30.300 0.056 0.000 0.839 55 R HN 0.194 nan 8.270 nan 0.000 0.429 56 A N 1.827 124.705 122.820 0.097 0.000 1.978 56 A HA -0.175 4.145 4.320 0.000 0.000 0.220 56 A C 2.237 179.847 177.584 0.042 0.000 1.170 56 A CA 1.246 53.346 52.037 0.105 0.000 0.636 56 A CB -0.342 18.657 19.000 -0.000 0.000 0.810 56 A HN 0.162 nan 8.150 nan 0.000 0.448 57 R N -1.839 118.650 120.500 -0.019 0.000 2.066 57 R HA -0.144 4.196 4.340 0.000 0.000 0.232 57 R C 2.091 178.376 176.300 -0.026 0.000 1.131 57 R CA 1.707 57.771 56.100 -0.060 0.000 0.955 57 R CB -0.996 29.263 30.300 -0.067 0.000 0.851 57 R HN 0.738 nan 8.270 nan 0.000 0.432 58 Y N 0.226 120.432 120.300 -0.157 0.000 2.049 58 Y HA -0.277 4.273 4.550 0.000 0.000 0.277 58 Y C 2.089 177.857 175.900 -0.220 0.000 1.143 58 Y CA 1.664 59.608 58.100 -0.258 0.000 1.115 58 Y CB -0.871 37.324 38.460 -0.441 0.000 0.975 58 Y HN 0.030 nan 8.280 nan 0.000 0.487 59 W N 0.379 121.811 121.300 0.220 0.000 2.361 59 W HA -0.257 4.403 4.660 0.000 0.000 0.270 59 W C 2.065 178.560 176.519 -0.040 0.000 1.210 59 W CA 0.936 58.340 57.345 0.099 0.000 1.174 59 W CB -0.208 29.338 29.460 0.143 0.000 1.131 59 W HN 0.218 nan 8.180 nan 0.000 0.575 60 L N -0.638 120.655 121.223 0.116 0.000 2.221 60 L HA -0.109 4.231 4.340 0.000 0.000 0.202 60 L C 2.674 179.524 176.870 -0.033 0.000 1.074 60 L CA 1.145 56.019 54.840 0.057 0.000 0.795 60 L CB -0.896 41.178 42.059 0.025 0.000 0.960 60 L HN -0.110 nan 8.230 nan 0.000 0.458 61 S N -0.067 115.553 115.700 -0.134 0.000 2.465 61 S HA -0.120 4.350 4.470 0.000 0.000 0.241 61 S C 1.449 175.920 174.600 -0.214 0.000 1.000 61 S CA 1.131 59.222 58.200 -0.182 0.000 0.964 61 S CB -0.667 62.383 63.200 -0.250 0.000 0.763 61 S HN 0.351 nan 8.310 nan 0.000 0.512 62 V N -2.754 117.018 119.914 -0.237 0.000 3.483 62 V HA 0.671 4.791 4.120 0.000 0.000 0.301 62 V C 0.838 176.930 176.094 -0.003 0.000 1.389 62 V CA -0.265 61.937 62.300 -0.164 0.000 1.101 62 V CB -0.944 30.730 31.823 -0.249 0.000 0.971 62 V HN 0.871 nan 8.190 nan 0.000 0.434 63 G N 0.063 108.875 108.800 0.020 0.000 3.399 63 G HA2 0.437 4.397 3.960 0.000 0.000 0.685 63 G HA3 0.437 4.397 3.960 0.000 0.000 0.685 63 G C -0.194 174.764 174.900 0.096 0.000 0.952 63 G CA -0.259 44.873 45.100 0.053 0.000 0.793 63 G HN 2.105 nan 8.290 nan 0.000 0.492 64 A N 3.131 126.006 122.820 0.092 0.000 3.024 64 A HA 0.546 4.866 4.320 0.000 0.000 0.251 64 A C 0.242 177.870 177.584 0.074 0.000 1.267 64 A CA -0.163 51.927 52.037 0.089 0.000 1.050 64 A CB 0.248 19.330 19.000 0.136 0.000 1.400 64 A HN 1.299 nan 8.150 nan 0.000 0.756 65 Q N 1.591 121.426 119.800 0.059 0.000 2.478 65 Q HA 0.078 4.418 4.340 0.000 0.000 0.323 65 Q C -2.334 173.697 176.000 0.053 0.000 1.087 65 Q CA 0.002 55.838 55.803 0.056 0.000 1.056 65 Q CB -0.139 28.622 28.738 0.038 0.000 1.018 65 Q HN 0.584 nan 8.270 nan 0.000 0.387 66 P HA 0.155 nan 4.420 nan 0.000 0.287 66 P C -0.429 176.901 177.300 0.050 0.000 1.270 66 P CA -0.512 62.626 63.100 0.064 0.000 0.844 66 P CB 0.939 32.696 31.700 0.096 0.000 1.068 67 T N 1.705 116.285 114.554 0.043 0.000 2.854 67 T HA -0.050 4.300 4.350 0.000 0.000 0.336 67 T C 1.337 176.055 174.700 0.030 0.000 1.095 67 T CA 0.344 62.466 62.100 0.036 0.000 1.118 67 T CB -0.151 68.742 68.868 0.042 0.000 1.025 67 T HN 0.425 nan 8.240 nan 0.000 0.549 68 D N 1.366 121.776 120.400 0.018 0.000 2.103 68 D HA -0.130 4.510 4.640 0.000 0.000 0.190 68 D C 2.189 178.491 176.300 0.003 0.000 0.997 68 D CA 1.824 55.827 54.000 0.004 0.000 0.833 68 D CB -0.568 40.231 40.800 -0.002 0.000 0.961 68 D HN 0.690 nan 8.370 nan 0.000 0.447 69 T N -0.538 114.020 114.554 0.007 0.000 3.155 69 T HA 0.120 4.470 4.350 0.000 0.000 0.264 69 T C 1.525 176.228 174.700 0.004 0.000 1.160 69 T CA 1.033 63.132 62.100 -0.001 0.000 1.075 69 T CB -0.063 68.806 68.868 0.002 0.000 0.921 69 T HN 0.122 nan 8.240 nan 0.000 0.533 70 A N 0.650 123.485 122.820 0.026 0.000 1.997 70 A HA 0.303 4.623 4.320 0.000 0.000 0.212 70 A C 2.434 180.051 177.584 0.055 0.000 1.178 70 A CA 0.398 52.460 52.037 0.041 0.000 0.698 70 A CB -0.380 18.653 19.000 0.055 0.000 0.842 70 A HN 0.485 nan 8.150 nan 0.000 0.458 71 R N -0.371 120.166 120.500 0.061 0.000 2.062 71 R HA -0.078 4.262 4.340 0.000 0.000 0.231 71 R C 2.404 178.747 176.300 0.072 0.000 1.136 71 R CA 1.369 57.529 56.100 0.101 0.000 0.948 71 R CB -0.289 30.018 30.300 0.012 0.000 0.845 71 R HN 0.501 nan 8.270 nan 0.000 0.430 72 R N 0.520 121.021 120.500 0.001 0.000 2.223 72 R HA -0.255 4.085 4.340 0.000 0.000 0.229 72 R C 2.338 178.618 176.300 -0.033 0.000 1.105 72 R CA 2.443 58.526 56.100 -0.028 0.000 0.880 72 R CB -0.870 29.400 30.300 -0.050 0.000 0.853 72 R HN 0.194 nan 8.270 nan 0.000 0.429 73 L N 0.717 121.882 121.223 -0.096 0.000 2.010 73 L HA -0.306 4.034 4.340 0.000 0.000 0.219 73 L C 2.698 179.521 176.870 -0.079 0.000 1.077 73 L CA 1.617 56.359 54.840 -0.164 0.000 0.773 73 L CB -0.684 41.227 42.059 -0.248 0.000 0.892 73 L HN 0.377 nan 8.230 nan 0.000 0.436 74 L N -0.627 120.598 121.223 0.002 0.000 1.963 74 L HA -0.321 4.019 4.340 0.000 0.000 0.220 74 L C 2.931 179.872 176.870 0.118 0.000 1.076 74 L CA 1.728 56.595 54.840 0.045 0.000 0.772 74 L CB -0.564 41.571 42.059 0.127 0.000 0.892 74 L HN 0.315 nan 8.230 nan 0.000 0.435 75 R N 0.132 120.829 120.500 0.328 0.000 2.143 75 R HA -0.336 4.004 4.340 0.000 0.000 0.239 75 R C 2.315 178.690 176.300 0.124 0.000 1.126 75 R CA 2.599 58.910 56.100 0.351 0.000 0.927 75 R CB -0.634 29.741 30.300 0.126 0.000 0.860 75 R HN 0.411 nan 8.270 nan 0.000 0.433 76 Q N -0.366 119.452 119.800 0.031 0.000 2.242 76 Q HA -0.197 4.143 4.340 0.000 0.000 0.211 76 Q C 1.282 177.244 176.000 -0.064 0.000 0.992 76 Q CA 2.114 57.901 55.803 -0.027 0.000 0.889 76 Q CB -0.227 28.470 28.738 -0.069 0.000 0.913 76 Q HN 0.570 nan 8.270 nan 0.000 0.422 77 A N -0.182 122.589 122.820 -0.081 0.000 2.327 77 A HA 0.369 4.689 4.320 0.000 0.000 0.228 77 A C 0.941 178.484 177.584 -0.069 0.000 1.275 77 A CA 0.468 52.437 52.037 -0.114 0.000 0.875 77 A CB -0.682 18.228 19.000 -0.149 0.000 0.925 77 A HN 0.588 nan 8.150 nan 0.000 0.493 78 G N -0.917 107.872 108.800 -0.018 0.000 2.367 78 G HA2 -0.178 3.782 3.960 0.000 0.000 0.295 78 G HA3 -0.178 3.782 3.960 0.000 0.000 0.295 78 G C 0.521 175.404 174.900 -0.029 0.000 1.019 78 G CA 0.294 45.398 45.100 0.006 0.000 1.224 78 G HN 0.636 nan 8.290 nan 0.000 0.510 79 V N -0.533 119.358 119.914 -0.038 0.000 2.825 79 V HA 0.140 4.260 4.120 0.000 0.000 0.246 79 V C 2.206 178.060 176.094 -0.400 0.000 1.068 79 V CA 1.985 64.113 62.300 -0.287 0.000 1.088 79 V CB -0.362 31.145 31.823 -0.527 0.000 0.733 79 V HN 0.506 nan 8.190 nan 0.000 0.468 80 F N -0.390 119.547 119.950 -0.022 0.000 2.505 80 F HA 0.309 4.836 4.527 0.000 0.000 0.289 80 F C 1.384 177.174 175.800 -0.017 0.000 1.101 80 F CA -0.455 57.535 58.000 -0.017 0.000 1.446 80 F CB -0.222 38.769 39.000 -0.015 0.000 1.123 80 F HN -0.140 nan 8.300 nan 0.000 0.564 81 R N 3.147 123.748 120.500 0.168 0.000 2.526 81 R HA -0.116 4.224 4.340 0.000 0.000 0.319 81 R C 1.066 177.395 176.300 0.047 0.000 0.888 81 R CA 0.357 56.508 56.100 0.084 0.000 1.127 81 R CB 0.303 30.634 30.300 0.053 0.000 0.888 81 R HN 0.375 nan 8.270 nan 0.000 0.410 82 Q N 3.545 123.370 119.800 0.042 0.000 2.246 82 Q HA 0.007 4.347 4.340 0.000 0.000 0.222 82 Q C 0.043 176.050 176.000 0.013 0.000 0.851 82 Q CA -0.048 55.768 55.803 0.022 0.000 0.945 82 Q CB 0.539 29.292 28.738 0.026 0.000 1.122 82 Q HN 0.751 nan 8.270 nan 0.000 0.508 83 E N 0.459 120.667 120.200 0.014 0.000 4.474 83 E HA -0.293 4.057 4.350 0.000 0.000 0.187 83 E C 0.414 177.019 176.600 0.007 0.000 1.300 83 E CA 2.321 58.726 56.400 0.008 0.000 2.301 83 E CB -1.631 28.071 29.700 0.004 0.000 1.864 83 E HN 0.652 nan 8.360 nan 0.000 0.361 84 A N 0.000 122.823 122.820 0.006 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486