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 2wdh_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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 V N 2.605 122.539 119.914 0.034 0.000 2.540 2 V HA 0.300 4.420 4.120 0.000 0.000 0.297 2 V C -0.041 176.062 176.094 0.015 0.000 1.024 2 V CA 0.817 63.129 62.300 0.020 0.000 1.105 2 V CB 0.025 31.878 31.823 0.051 0.000 0.938 2 V HN 0.869 nan 8.190 nan 0.000 0.482 3 K N 5.792 126.182 120.400 -0.016 0.000 2.246 3 K HA 0.706 5.026 4.320 0.000 0.000 0.239 3 K C -1.206 175.372 176.600 -0.037 0.000 1.089 3 K CA -0.998 55.285 56.287 -0.007 0.000 0.892 3 K CB 2.126 34.627 32.500 0.002 0.000 1.334 3 K HN 0.595 nan 8.250 nan 0.000 0.507 4 I N 2.383 122.948 120.570 -0.009 0.000 2.529 4 I HA 0.314 4.484 4.170 0.000 0.000 0.284 4 I C -0.446 175.674 176.117 0.004 0.000 1.088 4 I CA -0.588 60.703 61.300 -0.014 0.000 1.062 4 I CB 1.533 39.546 38.000 0.022 0.000 1.218 4 I HN 0.624 nan 8.210 nan 0.000 0.442 5 R N 4.609 125.108 120.500 -0.001 0.000 2.870 5 R HA 0.706 5.046 4.340 0.000 0.000 0.262 5 R C -1.997 174.329 176.300 0.042 0.000 1.112 5 R CA -0.957 55.153 56.100 0.017 0.000 0.976 5 R CB 1.336 31.648 30.300 0.020 0.000 1.261 5 R HN 0.217 nan 8.270 nan 0.000 0.453 6 L N 1.212 122.483 121.223 0.079 0.000 2.264 6 L HA 0.567 4.907 4.340 0.000 0.000 0.289 6 L C -0.312 176.697 176.870 0.232 0.000 1.044 6 L CA -0.229 54.726 54.840 0.192 0.000 0.807 6 L CB 1.437 43.605 42.059 0.181 0.000 1.192 6 L HN 0.812 nan 8.230 nan 0.000 0.425 7 A N 4.567 127.500 122.820 0.189 0.000 2.258 7 A HA 0.603 4.923 4.320 0.000 0.000 0.316 7 A C 0.197 177.722 177.584 -0.098 0.000 1.279 7 A CA -0.688 51.357 52.037 0.012 0.000 0.876 7 A CB 0.399 19.360 19.000 -0.066 0.000 1.170 7 A HN 0.698 nan 8.150 nan 0.000 0.520 8 R N 1.286 121.608 120.500 -0.296 0.000 2.738 8 R HA 0.499 4.839 4.340 0.000 0.000 0.268 8 R C -1.110 174.775 176.300 -0.693 0.000 1.062 8 R CA 0.725 56.491 56.100 -0.557 0.000 1.158 8 R CB 0.269 30.265 30.300 -0.507 0.000 1.046 8 R HN 0.636 nan 8.270 nan 0.000 0.493 9 F N -0.784 119.025 119.950 -0.236 0.000 3.215 9 F HA 0.443 4.970 4.527 0.000 0.000 0.326 9 F C 0.790 176.505 175.800 -0.141 0.000 1.189 9 F CA 0.391 58.313 58.000 -0.129 0.000 0.905 9 F CB 0.577 39.538 39.000 -0.064 0.000 1.485 9 F HN 0.785 nan 8.300 nan 0.000 0.508 10 G N 0.654 109.525 108.800 0.119 0.000 2.525 10 G HA2 -0.030 3.930 3.960 0.000 0.000 0.248 10 G HA3 -0.030 3.930 3.960 0.000 0.000 0.248 10 G C -0.585 174.266 174.900 -0.082 0.000 1.238 10 G CA -0.224 44.819 45.100 -0.095 0.000 0.926 10 G HN 0.849 nan 8.290 nan 0.000 0.574 11 S N -0.441 115.197 115.700 -0.104 0.000 2.798 11 S HA 0.622 5.092 4.470 0.000 0.000 0.312 11 S C 0.155 174.711 174.600 -0.073 0.000 1.122 11 S CA -0.334 57.822 58.200 -0.073 0.000 0.949 11 S CB 1.645 64.809 63.200 -0.060 0.000 1.235 11 S HN 0.792 nan 8.310 nan 0.000 0.552 12 K N 1.255 121.603 120.400 -0.087 0.000 2.378 12 K HA 0.037 4.357 4.320 0.000 0.000 0.288 12 K C -0.690 175.835 176.600 -0.124 0.000 1.057 12 K CA 0.266 56.437 56.287 -0.193 0.000 0.971 12 K CB -0.185 32.191 32.500 -0.207 0.000 0.975 12 K HN 0.731 nan 8.250 nan 0.000 0.475 13 H N 1.204 120.275 119.070 0.001 0.000 2.941 13 H HA -0.159 4.397 4.556 0.000 0.000 0.279 13 H C -0.731 174.614 175.328 0.029 0.000 1.247 13 H CA 0.948 57.005 56.048 0.014 0.000 1.129 13 H CB -1.480 28.286 29.762 0.008 0.000 1.313 13 H HN 0.744 nan 8.280 nan 0.000 0.384 14 N N -0.280 118.487 118.700 0.111 0.000 2.545 14 N HA 0.171 4.911 4.740 0.000 0.000 0.283 14 N C -2.922 172.733 175.510 0.242 0.000 1.596 14 N CA -1.110 52.028 53.050 0.147 0.000 0.862 14 N CB 0.652 39.159 38.487 0.034 0.000 1.422 14 N HN -0.044 nan 8.380 nan 0.000 0.489 15 P HA -0.052 nan 4.420 nan 0.000 0.251 15 P C -1.022 176.371 177.300 0.156 0.000 1.154 15 P CA 0.852 63.985 63.100 0.054 0.000 0.805 15 P CB -0.077 31.700 31.700 0.127 0.000 0.759 16 H N 2.726 121.713 119.070 -0.138 0.000 2.786 16 H HA 0.324 4.880 4.556 0.000 0.000 0.284 16 H C 0.022 175.364 175.328 0.024 0.000 1.104 16 H CA -0.415 55.631 56.048 -0.002 0.000 1.339 16 H CB -0.140 29.632 29.762 0.018 0.000 1.427 16 H HN 0.310 nan 8.280 nan 0.000 0.497 17 Y N 1.198 121.604 120.300 0.177 0.000 2.240 17 Y HA 0.331 4.881 4.550 0.000 0.000 0.341 17 Y C 0.975 177.073 175.900 0.330 0.000 1.326 17 Y CA -0.304 57.948 58.100 0.253 0.000 1.569 17 Y CB 0.777 39.383 38.460 0.243 0.000 1.426 17 Y HN 0.359 nan 8.280 nan 0.000 0.587 18 R N 1.509 122.298 120.500 0.480 0.000 2.631 18 R HA 0.304 4.644 4.340 0.000 0.000 0.289 18 R C -1.775 174.645 176.300 0.199 0.000 1.303 18 R CA -0.588 55.713 56.100 0.336 0.000 0.989 18 R CB 0.339 30.829 30.300 0.317 0.000 1.208 18 R HN 0.526 nan 8.270 nan 0.000 0.461 19 I N 4.340 125.011 120.570 0.169 0.000 2.821 19 I HA -0.001 4.169 4.170 0.000 0.000 0.294 19 I C 0.339 176.447 176.117 -0.015 0.000 1.210 19 I CA 0.659 62.004 61.300 0.074 0.000 1.430 19 I CB 0.557 38.582 38.000 0.042 0.000 1.356 19 I HN 0.341 nan 8.210 nan 0.000 0.563 20 V N 7.736 127.620 119.914 -0.050 0.000 3.048 20 V HA 0.461 4.581 4.120 0.000 0.000 0.303 20 V C -1.086 174.945 176.094 -0.106 0.000 1.214 20 V CA -0.773 61.452 62.300 -0.124 0.000 0.984 20 V CB 2.604 34.231 31.823 -0.326 0.000 1.054 20 V HN 0.472 nan 8.190 nan 0.000 0.430 21 V N 5.891 125.705 119.914 -0.167 0.000 2.509 21 V HA 0.899 5.019 4.120 0.000 0.000 0.284 21 V C 0.054 176.010 176.094 -0.230 0.000 1.047 21 V CA 1.323 63.434 62.300 -0.316 0.000 0.952 21 V CB 1.417 32.746 31.823 -0.823 0.000 0.988 21 V HN 1.368 nan 8.190 nan 0.000 0.469 22 T N 3.720 118.164 114.554 -0.184 0.000 2.677 22 T HA 0.214 4.564 4.350 0.000 0.000 0.305 22 T C -1.811 172.849 174.700 -0.067 0.000 1.569 22 T CA -0.549 61.497 62.100 -0.091 0.000 0.984 22 T CB 1.524 70.395 68.868 0.005 0.000 1.629 22 T HN 0.868 nan 8.240 nan 0.000 0.494 23 D N 1.051 121.434 120.400 -0.028 0.000 2.277 23 D HA 0.473 5.113 4.640 0.000 0.000 0.249 23 D C 1.406 177.707 176.300 0.000 0.000 1.134 23 D CA 0.328 54.322 54.000 -0.009 0.000 0.863 23 D CB 1.700 42.501 40.800 0.002 0.000 1.143 23 D HN 0.725 nan 8.370 nan 0.000 0.458 24 A N 5.562 128.384 122.820 0.004 0.000 1.940 24 A HA -0.257 4.063 4.320 0.000 0.000 0.221 24 A C 1.978 179.568 177.584 0.009 0.000 1.190 24 A CA 1.401 53.442 52.037 0.007 0.000 0.647 24 A CB -0.315 18.691 19.000 0.010 0.000 0.821 24 A HN 0.749 nan 8.150 nan 0.000 0.457 25 R N -0.527 119.978 120.500 0.010 0.000 2.280 25 R HA 0.014 4.354 4.340 0.000 0.000 0.207 25 R C 0.530 176.836 176.300 0.009 0.000 1.043 25 R CA 0.209 56.314 56.100 0.009 0.000 1.006 25 R CB -0.132 30.174 30.300 0.010 0.000 0.885 25 R HN 0.514 nan 8.270 nan 0.000 0.467 26 R N 2.148 122.655 120.500 0.011 0.000 2.726 26 R HA 0.082 4.422 4.340 0.000 0.000 0.272 26 R C 0.325 176.632 176.300 0.012 0.000 1.097 26 R CA -0.230 55.879 56.100 0.014 0.000 1.198 26 R CB 0.346 30.660 30.300 0.023 0.000 1.114 26 R HN 0.072 nan 8.270 nan 0.000 0.550 27 K N 1.018 121.424 120.400 0.011 0.000 2.168 27 K HA 0.089 4.409 4.320 0.000 0.000 0.258 27 K C 0.827 177.428 176.600 0.001 0.000 1.010 27 K CA -0.486 55.803 56.287 0.003 0.000 0.929 27 K CB 1.142 33.640 32.500 -0.003 0.000 0.998 27 K HN 0.533 nan 8.250 nan 0.000 0.479 28 R N 0.952 121.445 120.500 -0.012 0.000 2.171 28 R HA -0.208 4.132 4.340 0.000 0.000 0.232 28 R C 0.168 176.440 176.300 -0.046 0.000 1.116 28 R CA 2.509 58.595 56.100 -0.024 0.000 0.901 28 R CB -0.310 29.968 30.300 -0.037 0.000 0.850 28 R HN 0.739 nan 8.270 nan 0.000 0.431 29 D N 0.395 120.742 120.400 -0.088 0.000 3.038 29 D HA 0.184 4.824 4.640 0.000 0.000 0.243 29 D C 0.057 176.351 176.300 -0.011 0.000 1.245 29 D CA 0.462 54.383 54.000 -0.131 0.000 0.871 29 D CB 0.399 41.054 40.800 -0.243 0.000 1.089 29 D HN 0.460 nan 8.370 nan 0.000 0.464 30 G N -0.192 108.638 108.800 0.050 0.000 2.671 30 G HA2 0.231 4.191 3.960 0.000 0.000 0.275 30 G HA3 0.231 4.191 3.960 0.000 0.000 0.275 30 G C -0.210 174.779 174.900 0.148 0.000 1.368 30 G CA -0.785 44.360 45.100 0.075 0.000 1.044 30 G HN 0.098 nan 8.290 nan 0.000 0.543 31 K N -0.127 120.313 120.400 0.067 0.000 2.412 31 K HA 0.224 4.544 4.320 0.000 0.000 0.281 31 K C -0.963 175.654 176.600 0.029 0.000 1.027 31 K CA -0.182 56.095 56.287 -0.018 0.000 0.989 31 K CB 0.193 32.656 32.500 -0.062 0.000 0.935 31 K HN 0.492 nan 8.250 nan 0.000 0.475 32 Y N 2.572 122.880 120.300 0.014 0.000 2.487 32 Y HA 0.315 4.865 4.550 0.000 0.000 0.337 32 Y C 0.947 176.821 175.900 -0.042 0.000 1.076 32 Y CA -1.412 56.677 58.100 -0.018 0.000 1.115 32 Y CB 0.451 38.910 38.460 -0.001 0.000 1.235 32 Y HN 0.309 nan 8.280 nan 0.000 0.468 33 I N 0.393 120.978 120.570 0.025 0.000 2.208 33 I HA -0.121 4.049 4.170 0.000 0.000 0.245 33 I C 0.631 176.749 176.117 0.002 0.000 1.097 33 I CA 1.560 62.819 61.300 -0.069 0.000 1.363 33 I CB -0.913 36.926 38.000 -0.268 0.000 1.051 33 I HN 0.927 nan 8.210 nan 0.000 0.413 34 E N 0.384 120.659 120.200 0.125 0.000 2.431 34 E HA 0.175 4.525 4.350 0.000 0.000 0.287 34 E C -1.068 175.709 176.600 0.294 0.000 1.032 34 E CA -0.642 55.895 56.400 0.229 0.000 0.839 34 E CB 1.900 31.708 29.700 0.181 0.000 1.218 34 E HN 0.056 nan 8.360 nan 0.000 0.424 35 K N 4.546 125.149 120.400 0.338 0.000 2.172 35 K HA 0.365 4.685 4.320 0.000 0.000 0.276 35 K C 0.742 177.412 176.600 0.116 0.000 1.013 35 K CA -0.219 56.152 56.287 0.140 0.000 0.913 35 K CB 0.606 33.213 32.500 0.178 0.000 1.055 35 K HN 0.580 nan 8.250 nan 0.000 0.461 36 I N -0.352 120.256 120.570 0.063 0.000 4.327 36 I HA 0.442 4.613 4.170 0.000 0.000 0.331 36 I C 0.479 176.604 176.117 0.014 0.000 1.348 36 I CA -0.555 60.786 61.300 0.069 0.000 1.152 36 I CB 1.102 39.157 38.000 0.091 0.000 1.151 36 I HN 0.669 nan 8.210 nan 0.000 0.410 37 G N 1.057 109.861 108.800 0.006 0.000 2.342 37 G HA2 0.456 4.416 3.960 0.000 0.000 0.297 37 G HA3 0.456 4.416 3.960 0.000 0.000 0.297 37 G C -2.026 172.891 174.900 0.028 0.000 1.313 37 G CA -0.322 44.722 45.100 -0.092 0.000 0.830 37 G HN 0.280 nan 8.290 nan 0.000 0.506 38 Y N -2.062 118.290 120.300 0.086 0.000 2.677 38 Y HA 0.880 5.430 4.550 0.000 0.000 0.334 38 Y C -1.307 174.738 175.900 0.242 0.000 1.154 38 Y CA -2.402 55.786 58.100 0.146 0.000 1.070 38 Y CB 1.967 40.487 38.460 0.101 0.000 1.294 38 Y HN 1.175 nan 8.280 nan 0.000 0.475 39 Y N 1.162 121.699 120.300 0.395 0.000 2.299 39 Y HA 0.372 4.922 4.550 0.000 0.000 0.318 39 Y C -2.090 174.010 175.900 0.334 0.000 1.205 39 Y CA -1.701 56.590 58.100 0.320 0.000 1.106 39 Y CB 1.477 40.054 38.460 0.195 0.000 1.246 39 Y HN 0.831 nan 8.280 nan 0.000 0.415 40 D N 9.092 129.414 120.400 -0.129 0.000 2.411 40 D HA 0.330 4.970 4.640 0.000 0.000 0.225 40 D C -1.850 174.058 176.300 -0.652 0.000 1.156 40 D CA -2.558 51.188 54.000 -0.422 0.000 0.874 40 D CB 1.578 42.234 40.800 -0.241 0.000 1.034 40 D HN 0.411 nan 8.370 nan 0.000 0.502 41 P HA -0.103 nan 4.420 nan 0.000 0.234 41 P C 0.370 177.526 177.300 -0.240 0.000 1.162 41 P CA 0.539 63.309 63.100 -0.549 0.000 0.759 41 P CB 0.278 31.837 31.700 -0.235 0.000 0.813 42 R N -0.211 120.129 120.500 -0.266 0.000 2.577 42 R HA 0.142 4.482 4.340 0.000 0.000 0.344 42 R C -0.072 176.062 176.300 -0.276 0.000 1.037 42 R CA -0.575 55.400 56.100 -0.208 0.000 1.102 42 R CB 0.056 30.287 30.300 -0.114 0.000 1.313 42 R HN -0.072 nan 8.270 nan 0.000 0.561 43 K N 1.414 121.562 120.400 -0.420 0.000 4.753 43 K HA -0.178 4.142 4.320 0.000 0.000 0.281 43 K C 0.350 176.812 176.600 -0.229 0.000 0.743 43 K CA 1.208 57.165 56.287 -0.550 0.000 0.788 43 K CB -1.460 30.332 32.500 -1.180 0.000 1.953 43 K HN 0.357 nan 8.250 nan 0.000 0.400 44 T N -1.927 112.578 114.554 -0.081 0.000 3.258 44 T HA 0.333 4.683 4.350 0.000 0.000 0.263 44 T C 0.146 174.877 174.700 0.052 0.000 0.983 44 T CA 0.059 62.150 62.100 -0.016 0.000 0.907 44 T CB 0.439 69.314 68.868 0.011 0.000 1.096 44 T HN 0.562 nan 8.240 nan 0.000 0.556 45 T N 0.380 114.996 114.554 0.103 0.000 2.886 45 T HA 0.334 4.684 4.350 0.000 0.000 0.341 45 T C -2.481 172.398 174.700 0.298 0.000 1.839 45 T CA -0.745 61.451 62.100 0.160 0.000 1.052 45 T CB 1.433 70.388 68.868 0.144 0.000 1.715 45 T HN -0.173 nan 8.240 nan 0.000 0.504 46 P HA 0.061 nan 4.420 nan 0.000 0.217 46 P C 0.047 177.484 177.300 0.228 0.000 1.150 46 P CA 1.128 64.385 63.100 0.262 0.000 0.832 46 P CB 0.038 31.825 31.700 0.145 0.000 0.787 47 D N 0.550 121.060 120.400 0.184 0.000 2.767 47 D HA 0.038 4.678 4.640 0.000 0.000 0.241 47 D C 0.701 177.153 176.300 0.253 0.000 1.187 47 D CA -0.243 53.834 54.000 0.129 0.000 0.999 47 D CB -0.502 40.397 40.800 0.166 0.000 1.042 47 D HN 0.498 nan 8.370 nan 0.000 0.510 48 W N 1.214 122.621 121.300 0.179 0.000 3.325 48 W HA 0.389 5.049 4.660 0.000 0.000 0.370 48 W C -0.567 176.114 176.519 0.269 0.000 1.169 48 W CA -0.630 56.825 57.345 0.183 0.000 1.874 48 W CB 0.067 29.579 29.460 0.087 0.000 1.076 48 W HN -0.030 nan 8.180 nan 0.000 0.684 49 L N 1.854 122.990 121.223 -0.145 0.000 2.973 49 L HA 0.387 4.727 4.340 0.000 0.000 0.254 49 L C -1.442 175.172 176.870 -0.427 0.000 0.947 49 L CA -0.547 54.138 54.840 -0.259 0.000 1.064 49 L CB 0.961 42.716 42.059 -0.506 0.000 1.534 49 L HN -0.122 nan 8.230 nan 0.000 0.504 50 K N 3.552 123.553 120.400 -0.665 0.000 2.328 50 K HA 0.911 5.232 4.320 0.000 0.000 0.246 50 K C -1.851 174.479 176.600 -0.449 0.000 0.955 50 K CA -0.597 55.333 56.287 -0.597 0.000 0.817 50 K CB 2.462 34.478 32.500 -0.808 0.000 1.208 50 K HN 0.388 nan 8.250 nan 0.000 0.432 51 V N 2.878 122.637 119.914 -0.258 0.000 2.610 51 V HA 0.092 4.212 4.120 0.000 0.000 0.298 51 V C -0.924 175.116 176.094 -0.091 0.000 1.067 51 V CA -1.142 61.067 62.300 -0.153 0.000 0.894 51 V CB 1.727 33.484 31.823 -0.109 0.000 1.015 51 V HN 0.765 nan 8.190 nan 0.000 0.432 52 D N 3.905 124.275 120.400 -0.049 0.000 2.455 52 D HA 0.121 4.762 4.640 0.000 0.000 0.234 52 D C 1.281 177.582 176.300 0.002 0.000 1.224 52 D CA 0.042 54.034 54.000 -0.013 0.000 0.999 52 D CB 1.337 42.149 40.800 0.020 0.000 1.072 52 D HN 0.400 nan 8.370 nan 0.000 0.514 53 V N 2.392 122.294 119.914 -0.019 0.000 2.332 53 V HA -0.217 3.903 4.120 0.000 0.000 0.248 53 V C 2.115 178.204 176.094 -0.008 0.000 1.055 53 V CA 1.154 63.441 62.300 -0.022 0.000 1.038 53 V CB -0.559 31.242 31.823 -0.036 0.000 0.651 53 V HN 0.369 nan 8.190 nan 0.000 0.450 54 E N 0.554 120.751 120.200 -0.005 0.000 2.187 54 E HA -0.226 4.124 4.350 0.000 0.000 0.199 54 E C 2.393 179.003 176.600 0.018 0.000 1.004 54 E CA 1.601 58.000 56.400 -0.002 0.000 0.813 54 E CB -0.242 29.453 29.700 -0.008 0.000 0.736 54 E HN 0.585 nan 8.360 nan 0.000 0.468 55 R N -0.092 120.436 120.500 0.047 0.000 2.064 55 R HA 0.173 4.513 4.340 0.000 0.000 0.221 55 R C 2.314 178.723 176.300 0.182 0.000 1.136 55 R CA 0.997 57.158 56.100 0.102 0.000 0.980 55 R CB -1.298 29.100 30.300 0.164 0.000 0.876 55 R HN 0.131 nan 8.270 nan 0.000 0.437 56 A N 2.421 125.334 122.820 0.156 0.000 2.009 56 A HA -0.234 4.086 4.320 0.000 0.000 0.222 56 A C 2.123 179.742 177.584 0.058 0.000 1.175 56 A CA 1.597 53.714 52.037 0.134 0.000 0.651 56 A CB -0.352 18.667 19.000 0.031 0.000 0.815 56 A HN 0.140 nan 8.150 nan 0.000 0.459 57 R N -1.980 118.525 120.500 0.007 0.000 2.062 57 R HA -0.117 4.223 4.340 0.000 0.000 0.231 57 R C 2.075 178.348 176.300 -0.045 0.000 1.136 57 R CA 1.542 57.610 56.100 -0.054 0.000 0.948 57 R CB -1.230 29.038 30.300 -0.053 0.000 0.845 57 R HN 0.707 nan 8.270 nan 0.000 0.430 58 Y N 0.671 120.888 120.300 -0.138 0.000 1.979 58 Y HA -0.323 4.227 4.550 0.000 0.000 0.262 58 Y C 2.164 177.915 175.900 -0.249 0.000 1.142 58 Y CA 1.922 59.866 58.100 -0.259 0.000 1.096 58 Y CB -0.863 37.338 38.460 -0.431 0.000 0.958 58 Y HN 0.027 nan 8.280 nan 0.000 0.484 59 W N 0.306 121.701 121.300 0.159 0.000 2.336 59 W HA -0.255 4.405 4.660 0.000 0.000 0.277 59 W C 2.172 178.647 176.519 -0.074 0.000 1.211 59 W CA 1.188 58.568 57.345 0.059 0.000 1.187 59 W CB -0.409 29.131 29.460 0.133 0.000 1.132 59 W HN 0.196 nan 8.180 nan 0.000 0.562 60 L N -0.335 120.926 121.223 0.063 0.000 2.249 60 L HA -0.108 4.232 4.340 0.000 0.000 0.207 60 L C 2.669 179.484 176.870 -0.092 0.000 1.090 60 L CA 1.198 56.035 54.840 -0.004 0.000 0.802 60 L CB -1.011 41.014 42.059 -0.056 0.000 0.947 60 L HN -0.056 nan 8.230 nan 0.000 0.453 61 S N 0.160 115.744 115.700 -0.194 0.000 2.465 61 S HA -0.110 4.360 4.470 0.000 0.000 0.241 61 S C 1.285 175.736 174.600 -0.248 0.000 1.000 61 S CA 1.031 59.089 58.200 -0.237 0.000 0.964 61 S CB -0.600 62.405 63.200 -0.325 0.000 0.763 61 S HN 0.334 nan 8.310 nan 0.000 0.512 62 V N -2.540 117.219 119.914 -0.258 0.000 2.940 62 V HA 0.726 4.846 4.120 0.000 0.000 0.366 62 V C 0.654 176.730 176.094 -0.029 0.000 1.353 62 V CA -0.462 61.735 62.300 -0.171 0.000 1.232 62 V CB -0.817 30.857 31.823 -0.250 0.000 1.278 62 V HN 0.712 nan 8.190 nan 0.000 0.546 63 G N 0.650 109.440 108.800 -0.016 0.000 2.675 63 G HA2 0.261 4.221 3.960 0.000 0.000 0.196 63 G HA3 0.261 4.221 3.960 0.000 0.000 0.196 63 G C 0.091 175.036 174.900 0.076 0.000 0.679 63 G CA 0.177 45.293 45.100 0.027 0.000 0.886 63 G HN 2.195 nan 8.290 nan 0.000 0.320 64 A N 3.797 126.670 122.820 0.088 0.000 3.453 64 A HA 0.595 4.915 4.320 0.000 0.000 0.262 64 A C 0.481 178.112 177.584 0.078 0.000 1.026 64 A CA -0.290 51.811 52.037 0.105 0.000 0.938 64 A CB 0.479 19.588 19.000 0.181 0.000 1.246 64 A HN 0.842 nan 8.150 nan 0.000 0.546 65 Q N 1.701 121.538 119.800 0.062 0.000 2.618 65 Q HA 0.042 4.382 4.340 0.000 0.000 0.344 65 Q C -2.390 173.644 176.000 0.057 0.000 1.073 65 Q CA -0.008 55.831 55.803 0.060 0.000 1.105 65 Q CB -0.144 28.621 28.738 0.044 0.000 1.028 65 Q HN 0.540 nan 8.270 nan 0.000 0.397 66 P HA 0.221 nan 4.420 nan 0.000 0.289 66 P C -0.616 176.710 177.300 0.042 0.000 1.293 66 P CA -0.535 62.602 63.100 0.061 0.000 0.897 66 P CB 1.069 32.828 31.700 0.098 0.000 1.166 67 T N 0.442 115.010 114.554 0.023 0.000 2.716 67 T HA -0.014 4.336 4.350 0.000 0.000 0.335 67 T C 1.154 175.852 174.700 -0.004 0.000 1.081 67 T CA -0.010 62.094 62.100 0.007 0.000 1.073 67 T CB -0.007 68.859 68.868 -0.003 0.000 0.993 67 T HN 0.401 nan 8.240 nan 0.000 0.547 68 D N 0.718 121.107 120.400 -0.018 0.000 2.077 68 D HA -0.087 4.553 4.640 0.000 0.000 0.196 68 D C 2.255 178.521 176.300 -0.056 0.000 0.986 68 D CA 1.579 55.557 54.000 -0.037 0.000 0.829 68 D CB -0.762 40.017 40.800 -0.036 0.000 0.983 68 D HN 0.689 nan 8.370 nan 0.000 0.453 69 T N -0.230 114.289 114.554 -0.058 0.000 3.139 69 T HA 0.062 4.412 4.350 0.000 0.000 0.267 69 T C 1.433 176.068 174.700 -0.108 0.000 1.164 69 T CA 1.079 63.126 62.100 -0.088 0.000 1.075 69 T CB -0.076 68.739 68.868 -0.088 0.000 0.904 69 T HN 0.124 nan 8.240 nan 0.000 0.540 70 A N 2.418 125.198 122.820 -0.065 0.000 1.881 70 A HA 0.151 4.471 4.320 0.000 0.000 0.210 70 A C 2.362 179.931 177.584 -0.025 0.000 1.239 70 A CA 0.783 52.792 52.037 -0.047 0.000 0.629 70 A CB -0.452 18.546 19.000 -0.003 0.000 0.906 70 A HN 0.657 nan 8.150 nan 0.000 0.460 71 R N -0.083 120.427 120.500 0.016 0.000 2.159 71 R HA -0.119 4.221 4.340 0.000 0.000 0.237 71 R C 2.104 178.379 176.300 -0.042 0.000 1.131 71 R CA 1.474 57.622 56.100 0.079 0.000 0.982 71 R CB -0.567 29.759 30.300 0.043 0.000 0.868 71 R HN 0.458 nan 8.270 nan 0.000 0.453 72 R N 1.288 121.724 120.500 -0.107 0.000 2.103 72 R HA -0.081 4.259 4.340 0.000 0.000 0.242 72 R C 2.207 178.439 176.300 -0.113 0.000 1.142 72 R CA 1.761 57.782 56.100 -0.133 0.000 0.960 72 R CB -0.240 29.981 30.300 -0.132 0.000 0.858 72 R HN 0.342 nan 8.270 nan 0.000 0.439 73 L N 0.419 121.561 121.223 -0.136 0.000 2.395 73 L HA -0.088 4.252 4.340 0.000 0.000 0.218 73 L C 2.083 178.916 176.870 -0.062 0.000 1.130 73 L CA 0.416 55.160 54.840 -0.160 0.000 0.826 73 L CB -0.159 41.735 42.059 -0.275 0.000 0.941 73 L HN 0.233 nan 8.230 nan 0.000 0.451 74 L N -0.537 120.711 121.223 0.042 0.000 2.127 74 L HA -0.055 4.285 4.340 0.000 0.000 0.203 74 L C 2.818 179.845 176.870 0.262 0.000 1.080 74 L CA 0.858 55.802 54.840 0.172 0.000 0.768 74 L CB -0.364 41.910 42.059 0.357 0.000 0.924 74 L HN 0.155 nan 8.230 nan 0.000 0.444 75 R N 0.397 121.029 120.500 0.221 0.000 2.073 75 R HA -0.229 4.111 4.340 0.000 0.000 0.234 75 R C 2.205 178.538 176.300 0.055 0.000 1.134 75 R CA 1.776 57.954 56.100 0.130 0.000 0.952 75 R CB -0.261 29.910 30.300 -0.215 0.000 0.850 75 R HN 0.339 nan 8.270 nan 0.000 0.433 76 Q N -0.353 119.443 119.800 -0.007 0.000 2.561 76 Q HA -0.058 4.282 4.340 0.000 0.000 0.217 76 Q C 0.325 176.301 176.000 -0.039 0.000 0.980 76 Q CA 1.040 56.829 55.803 -0.024 0.000 0.927 76 Q CB 0.191 28.907 28.738 -0.037 0.000 0.980 76 Q HN 0.460 nan 8.270 nan 0.000 0.525 77 A N -0.399 122.411 122.820 -0.017 0.000 2.589 77 A HA 0.440 4.760 4.320 0.000 0.000 0.283 77 A C 0.843 178.426 177.584 -0.002 0.000 1.187 77 A CA 0.176 52.187 52.037 -0.044 0.000 0.957 77 A CB 0.091 19.052 19.000 -0.064 0.000 1.175 77 A HN 0.399 nan 8.150 nan 0.000 0.532 78 G N -0.357 108.465 108.800 0.036 0.000 2.369 78 G HA2 -0.172 3.788 3.960 0.000 0.000 0.286 78 G HA3 -0.172 3.788 3.960 0.000 0.000 0.286 78 G C 0.535 175.465 174.900 0.050 0.000 0.938 78 G CA 0.553 45.685 45.100 0.055 0.000 1.271 78 G HN 0.797 nan 8.290 nan 0.000 0.488 79 V N -0.377 119.598 119.914 0.102 0.000 3.379 79 V HA 0.208 4.328 4.120 0.000 0.000 0.249 79 V C 1.780 177.775 176.094 -0.164 0.000 1.184 79 V CA 1.035 63.299 62.300 -0.059 0.000 1.106 79 V CB -0.192 31.544 31.823 -0.145 0.000 0.826 79 V HN 0.432 nan 8.190 nan 0.000 0.465 80 F N 0.701 120.641 119.950 -0.017 0.000 2.692 80 F HA 0.366 4.893 4.527 0.000 0.000 0.303 80 F C 1.268 177.060 175.800 -0.014 0.000 1.114 80 F CA -0.403 57.589 58.000 -0.014 0.000 1.361 80 F CB -0.388 38.603 39.000 -0.015 0.000 1.063 80 F HN -0.017 nan 8.300 nan 0.000 0.550 81 R N 1.223 121.790 120.500 0.111 0.000 2.649 81 R HA 0.167 4.507 4.340 0.000 0.000 0.270 81 R C 1.236 177.553 176.300 0.028 0.000 1.105 81 R CA 0.396 56.533 56.100 0.061 0.000 1.193 81 R CB 0.476 30.799 30.300 0.038 0.000 1.120 81 R HN 0.239 nan 8.270 nan 0.000 0.561 82 Q N -0.034 119.778 119.800 0.019 0.000 1.897 82 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 82 Q C 0.038 176.040 176.000 0.003 0.000 0.677 82 Q CA 0.133 55.940 55.803 0.007 0.000 0.808 82 Q CB 0.309 29.053 28.738 0.010 0.000 1.229 82 Q HN 0.739 nan 8.270 nan 0.000 0.421 83 E N 0.951 121.155 120.200 0.007 0.000 4.277 83 E HA -0.268 4.082 4.350 0.000 0.000 0.189 83 E C 0.494 177.096 176.600 0.003 0.000 1.264 83 E CA 2.484 58.886 56.400 0.004 0.000 2.321 83 E CB -1.709 27.992 29.700 0.001 0.000 1.841 83 E HN 0.818 nan 8.360 nan 0.000 0.373 84 A N 0.000 122.820 122.820 0.001 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