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 3oi2_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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 V N 2.055 121.984 119.914 0.025 0.000 2.488 2 V HA 0.532 4.652 4.120 0.000 0.000 0.277 2 V C -0.335 175.754 176.094 -0.007 0.000 1.046 2 V CA 0.135 62.436 62.300 0.002 0.000 0.986 2 V CB 0.574 32.404 31.823 0.012 0.000 0.989 2 V HN 0.816 nan 8.190 nan 0.000 0.475 3 K N 5.170 125.551 120.400 -0.031 0.000 2.306 3 K HA 0.649 4.969 4.320 0.000 0.000 0.236 3 K C -1.400 175.164 176.600 -0.059 0.000 1.013 3 K CA -0.974 55.300 56.287 -0.022 0.000 0.857 3 K CB 2.235 34.734 32.500 -0.001 0.000 1.214 3 K HN 0.593 nan 8.250 nan 0.000 0.449 4 I N 2.269 122.820 120.570 -0.032 0.000 2.362 4 I HA 0.368 4.538 4.170 0.000 0.000 0.289 4 I C -0.355 175.753 176.117 -0.015 0.000 0.994 4 I CA -0.214 61.058 61.300 -0.047 0.000 1.158 4 I CB 1.230 39.216 38.000 -0.023 0.000 1.315 4 I HN 0.571 nan 8.210 nan 0.000 0.451 5 R N 4.265 124.756 120.500 -0.015 0.000 2.728 5 R HA 0.685 5.025 4.340 0.000 0.000 0.274 5 R C -1.871 174.463 176.300 0.057 0.000 1.030 5 R CA -1.166 54.950 56.100 0.026 0.000 0.876 5 R CB 0.740 31.064 30.300 0.039 0.000 1.259 5 R HN 0.140 nan 8.270 nan 0.000 0.468 6 L N 1.483 122.773 121.223 0.111 0.000 2.313 6 L HA 0.473 4.813 4.340 0.000 0.000 0.282 6 L C 0.056 177.093 176.870 0.278 0.000 1.092 6 L CA 0.109 55.079 54.840 0.216 0.000 0.831 6 L CB 1.362 43.570 42.059 0.248 0.000 1.159 6 L HN 0.821 nan 8.230 nan 0.000 0.442 7 A N 5.090 128.074 122.820 0.274 0.000 2.444 7 A HA 0.406 4.726 4.320 0.000 0.000 0.332 7 A C 0.432 178.283 177.584 0.446 0.000 1.430 7 A CA -0.658 51.582 52.037 0.339 0.000 0.975 7 A CB -0.015 19.230 19.000 0.410 0.000 1.147 7 A HN 0.695 nan 8.150 nan 0.000 0.524 8 R N 1.973 122.596 120.500 0.206 0.000 2.756 8 R HA 0.368 4.708 4.340 0.000 0.000 0.264 8 R C -1.092 175.327 176.300 0.198 0.000 1.026 8 R CA 0.949 56.978 56.100 -0.118 0.000 1.121 8 R CB 0.222 30.260 30.300 -0.437 0.000 0.999 8 R HN 0.623 nan 8.270 nan 0.000 0.449 9 F N -0.415 119.405 119.950 -0.215 0.000 3.205 9 F HA 0.404 4.931 4.527 0.000 0.000 0.336 9 F C 0.615 176.356 175.800 -0.099 0.000 1.255 9 F CA -0.258 57.684 58.000 -0.097 0.000 0.998 9 F CB 0.723 39.708 39.000 -0.025 0.000 1.531 9 F HN 0.799 nan 8.300 nan 0.000 0.521 10 G N 1.575 110.442 108.800 0.111 0.000 3.222 10 G HA2 -0.094 3.866 3.960 0.000 0.000 0.685 10 G HA3 -0.094 3.866 3.960 0.000 0.000 0.685 10 G C -0.054 174.813 174.900 -0.055 0.000 1.498 10 G CA -0.303 44.759 45.100 -0.064 0.000 1.195 10 G HN 1.059 nan 8.290 nan 0.000 0.602 11 S N 1.724 117.377 115.700 -0.079 0.000 3.107 11 S HA 0.080 4.550 4.470 0.000 0.000 0.261 11 S C 0.910 175.469 174.600 -0.067 0.000 1.484 11 S CA 0.923 59.079 58.200 -0.072 0.000 1.051 11 S CB 0.381 63.541 63.200 -0.067 0.000 0.874 11 S HN 0.969 nan 8.310 nan 0.000 0.522 12 K N -0.060 120.270 120.400 -0.117 0.000 2.237 12 K HA 0.072 4.392 4.320 0.000 0.000 0.270 12 K C -0.013 176.496 176.600 -0.153 0.000 1.015 12 K CA -0.140 56.019 56.287 -0.213 0.000 0.949 12 K CB -0.007 32.266 32.500 -0.377 0.000 0.976 12 K HN 0.728 nan 8.250 nan 0.000 0.472 13 H N -0.096 118.987 119.070 0.021 0.000 3.580 13 H HA -0.219 4.337 4.556 0.000 0.000 0.224 13 H C -0.379 174.983 175.328 0.057 0.000 1.047 13 H CA 1.267 57.336 56.048 0.035 0.000 1.204 13 H CB -1.250 28.528 29.762 0.027 0.000 1.193 13 H HN 0.561 nan 8.280 nan 0.000 0.319 14 N N 0.766 119.559 118.700 0.154 0.000 2.660 14 N HA 0.208 4.948 4.740 0.000 0.000 0.316 14 N C -2.806 172.867 175.510 0.271 0.000 1.774 14 N CA -1.801 51.365 53.050 0.193 0.000 0.946 14 N CB 0.639 39.211 38.487 0.141 0.000 1.322 14 N HN 0.056 nan 8.380 nan 0.000 0.492 15 P HA 0.023 nan 4.420 nan 0.000 0.266 15 P C -0.684 176.702 177.300 0.142 0.000 1.193 15 P CA 0.647 63.780 63.100 0.055 0.000 0.770 15 P CB 0.379 32.140 31.700 0.103 0.000 0.836 16 H N 0.525 119.500 119.070 -0.158 0.000 2.946 16 H HA 0.246 4.802 4.556 0.000 0.000 0.217 16 H C -0.535 174.791 175.328 -0.004 0.000 1.393 16 H CA -0.358 55.688 56.048 -0.003 0.000 1.306 16 H CB -0.943 28.844 29.762 0.042 0.000 2.062 16 H HN 0.295 nan 8.280 nan 0.000 0.520 17 Y N 0.709 121.050 120.300 0.068 0.000 2.960 17 Y HA -0.090 4.460 4.550 0.000 0.000 0.345 17 Y C 1.338 177.265 175.900 0.044 0.000 1.277 17 Y CA 0.723 58.871 58.100 0.079 0.000 1.508 17 Y CB 0.553 39.006 38.460 -0.011 0.000 1.317 17 Y HN 0.328 nan 8.280 nan 0.000 0.639 18 R N 3.500 124.078 120.500 0.130 0.000 2.644 18 R HA 0.232 4.572 4.340 0.000 0.000 0.271 18 R C -1.253 175.011 176.300 -0.060 0.000 1.687 18 R CA -0.641 55.405 56.100 -0.091 0.000 1.655 18 R CB -0.095 29.848 30.300 -0.596 0.000 1.285 18 R HN 0.593 nan 8.270 nan 0.000 0.643 19 I N 2.517 123.098 120.570 0.018 0.000 3.435 19 I HA -0.198 3.972 4.170 0.000 0.000 0.354 19 I C 0.343 176.371 176.117 -0.148 0.000 1.211 19 I CA 1.213 62.492 61.300 -0.034 0.000 1.512 19 I CB -0.706 37.266 38.000 -0.046 0.000 1.295 19 I HN 0.205 nan 8.210 nan 0.000 0.472 20 V N 7.446 127.264 119.914 -0.159 0.000 3.232 20 V HA 0.670 4.791 4.120 0.000 0.000 0.303 20 V C -1.085 174.886 176.094 -0.205 0.000 1.311 20 V CA -0.683 61.446 62.300 -0.285 0.000 1.061 20 V CB 2.890 34.388 31.823 -0.543 0.000 1.085 20 V HN 0.509 nan 8.190 nan 0.000 0.447 21 V N 1.277 121.030 119.914 -0.268 0.000 2.444 21 V HA 1.009 5.130 4.120 0.000 0.000 0.294 21 V C -0.370 175.573 176.094 -0.253 0.000 1.022 21 V CA 0.407 62.510 62.300 -0.329 0.000 0.850 21 V CB 0.848 32.257 31.823 -0.691 0.000 0.992 21 V HN 1.294 nan 8.190 nan 0.000 0.426 22 T N -0.051 114.409 114.554 -0.157 0.000 2.754 22 T HA 0.436 4.786 4.350 0.000 0.000 0.296 22 T C -1.039 173.627 174.700 -0.057 0.000 1.205 22 T CA -0.525 61.532 62.100 -0.072 0.000 1.009 22 T CB 1.936 70.816 68.868 0.019 0.000 1.368 22 T HN 0.851 nan 8.240 nan 0.000 0.509 23 D N 0.335 120.723 120.400 -0.020 0.000 2.343 23 D HA 0.347 4.987 4.640 0.000 0.000 0.255 23 D C 1.700 178.004 176.300 0.006 0.000 1.187 23 D CA 0.344 54.342 54.000 -0.003 0.000 0.875 23 D CB 1.560 42.365 40.800 0.009 0.000 1.136 23 D HN 0.802 nan 8.370 nan 0.000 0.469 24 A N 5.891 128.716 122.820 0.008 0.000 1.957 24 A HA -0.326 3.994 4.320 0.000 0.000 0.224 24 A C 2.070 179.665 177.584 0.017 0.000 1.287 24 A CA 1.865 53.910 52.037 0.014 0.000 0.682 24 A CB -0.439 18.570 19.000 0.015 0.000 0.833 24 A HN 0.797 nan 8.150 nan 0.000 0.482 25 R N -0.784 119.726 120.500 0.016 0.000 2.148 25 R HA 0.006 4.346 4.340 0.000 0.000 0.227 25 R C 0.943 177.253 176.300 0.016 0.000 1.103 25 R CA 0.458 56.567 56.100 0.015 0.000 0.983 25 R CB -0.202 30.106 30.300 0.013 0.000 0.874 25 R HN 0.517 nan 8.270 nan 0.000 0.451 26 R N 2.254 122.764 120.500 0.018 0.000 2.861 26 R HA -0.034 4.306 4.340 0.000 0.000 0.268 26 R C 0.437 176.751 176.300 0.024 0.000 1.027 26 R CA 0.265 56.376 56.100 0.019 0.000 1.163 26 R CB 0.227 30.542 30.300 0.025 0.000 1.060 26 R HN 0.038 nan 8.270 nan 0.000 0.483 27 K N 1.916 122.328 120.400 0.021 0.000 2.168 27 K HA 0.048 4.368 4.320 0.000 0.000 0.258 27 K C 0.620 177.244 176.600 0.040 0.000 1.010 27 K CA -0.246 56.054 56.287 0.022 0.000 0.929 27 K CB 0.893 33.396 32.500 0.006 0.000 0.998 27 K HN 0.569 nan 8.250 nan 0.000 0.479 28 R N 0.871 121.397 120.500 0.043 0.000 2.326 28 R HA -0.210 4.130 4.340 0.000 0.000 0.216 28 R C 0.107 176.455 176.300 0.080 0.000 1.064 28 R CA 2.486 58.627 56.100 0.068 0.000 0.827 28 R CB -0.556 29.780 30.300 0.059 0.000 0.809 28 R HN 0.751 nan 8.270 nan 0.000 0.430 29 D N 0.687 121.102 120.400 0.025 0.000 2.826 29 D HA 0.101 4.742 4.640 0.000 0.000 0.229 29 D C 0.095 176.391 176.300 -0.006 0.000 1.091 29 D CA 0.714 54.699 54.000 -0.025 0.000 1.061 29 D CB -0.104 40.591 40.800 -0.175 0.000 1.155 29 D HN 0.458 nan 8.370 nan 0.000 0.450 30 G N -0.065 108.774 108.800 0.066 0.000 2.736 30 G HA2 0.274 4.234 3.960 0.000 0.000 0.229 30 G HA3 0.274 4.234 3.960 0.000 0.000 0.229 30 G C -0.313 174.598 174.900 0.017 0.000 1.380 30 G CA -0.736 44.384 45.100 0.033 0.000 1.040 30 G HN 0.178 nan 8.290 nan 0.000 0.568 31 K N -0.057 120.326 120.400 -0.027 0.000 2.248 31 K HA 0.406 4.726 4.320 0.000 0.000 0.281 31 K C -0.857 175.716 176.600 -0.045 0.000 1.054 31 K CA -0.605 55.611 56.287 -0.117 0.000 0.903 31 K CB 0.436 32.877 32.500 -0.098 0.000 1.077 31 K HN 0.563 nan 8.250 nan 0.000 0.474 32 Y N 2.198 122.508 120.300 0.017 0.000 2.519 32 Y HA 0.368 4.918 4.550 0.000 0.000 0.324 32 Y C 0.707 176.585 175.900 -0.036 0.000 1.214 32 Y CA -1.400 56.691 58.100 -0.015 0.000 1.260 32 Y CB 0.464 38.921 38.460 -0.005 0.000 1.311 32 Y HN 0.258 nan 8.280 nan 0.000 0.505 33 I N 0.071 120.751 120.570 0.183 0.000 2.584 33 I HA 0.084 4.254 4.170 0.000 0.000 0.255 33 I C 0.314 176.524 176.117 0.155 0.000 1.145 33 I CA 0.972 62.308 61.300 0.060 0.000 1.462 33 I CB -1.044 36.848 38.000 -0.179 0.000 1.102 33 I HN 0.904 nan 8.210 nan 0.000 0.433 34 E N 0.822 121.134 120.200 0.187 0.000 2.552 34 E HA 0.098 4.448 4.350 0.000 0.000 0.297 34 E C -1.022 175.513 176.600 -0.109 0.000 1.038 34 E CA -0.546 55.941 56.400 0.145 0.000 0.856 34 E CB 1.619 31.422 29.700 0.171 0.000 1.222 34 E HN 0.025 nan 8.360 nan 0.000 0.422 35 K N 4.518 124.831 120.400 -0.145 0.000 2.218 35 K HA 0.358 4.678 4.320 0.000 0.000 0.276 35 K C 0.711 177.242 176.600 -0.115 0.000 1.022 35 K CA -0.033 56.070 56.287 -0.307 0.000 0.946 35 K CB 0.476 32.831 32.500 -0.243 0.000 1.000 35 K HN 0.558 nan 8.250 nan 0.000 0.468 36 I N -0.413 120.082 120.570 -0.125 0.000 4.263 36 I HA 0.421 4.591 4.170 0.000 0.000 0.335 36 I C 0.160 176.229 176.117 -0.079 0.000 1.389 36 I CA -0.671 60.595 61.300 -0.057 0.000 1.156 36 I CB 1.011 38.996 38.000 -0.024 0.000 1.510 36 I HN 0.695 nan 8.210 nan 0.000 0.566 37 G N 1.023 109.777 108.800 -0.077 0.000 2.341 37 G HA2 0.484 4.444 3.960 0.000 0.000 0.299 37 G HA3 0.484 4.444 3.960 0.000 0.000 0.299 37 G C -1.787 173.136 174.900 0.040 0.000 1.274 37 G CA -0.157 44.879 45.100 -0.106 0.000 0.853 37 G HN 0.326 nan 8.290 nan 0.000 0.493 38 Y N -3.103 117.166 120.300 -0.053 0.000 2.974 38 Y HA 0.860 5.410 4.550 0.000 0.000 0.310 38 Y C -1.129 174.843 175.900 0.119 0.000 1.551 38 Y CA -1.791 56.309 58.100 -0.000 0.000 1.084 38 Y CB 1.755 40.206 38.460 -0.015 0.000 1.446 38 Y HN 1.411 nan 8.280 nan 0.000 0.472 39 Y N 1.400 121.797 120.300 0.163 0.000 2.014 39 Y HA 0.209 4.759 4.550 0.000 0.000 0.310 39 Y C -2.328 173.680 175.900 0.180 0.000 1.217 39 Y CA -1.783 56.351 58.100 0.058 0.000 1.665 39 Y CB 0.129 38.555 38.460 -0.057 0.000 1.290 39 Y HN 0.839 nan 8.280 nan 0.000 0.372 40 D N 9.011 129.564 120.400 0.254 0.000 2.380 40 D HA 0.450 5.090 4.640 0.000 0.000 0.230 40 D C -1.735 174.621 176.300 0.093 0.000 1.154 40 D CA -2.081 51.884 54.000 -0.058 0.000 0.859 40 D CB 1.594 42.284 40.800 -0.182 0.000 1.045 40 D HN 0.260 nan 8.370 nan 0.000 0.495 41 P HA -0.163 nan 4.420 nan 0.000 0.223 41 P C 0.679 178.051 177.300 0.121 0.000 1.144 41 P CA 0.752 63.890 63.100 0.063 0.000 0.783 41 P CB 0.200 31.826 31.700 -0.122 0.000 0.771 42 R N 0.250 120.778 120.500 0.047 0.000 2.310 42 R HA 0.051 4.392 4.340 0.000 0.000 0.202 42 R C 0.339 176.621 176.300 -0.031 0.000 0.933 42 R CA -0.062 56.042 56.100 0.008 0.000 1.054 42 R CB -0.493 29.817 30.300 0.015 0.000 0.985 42 R HN 0.121 nan 8.270 nan 0.000 0.489 43 K N 0.952 121.363 120.400 0.018 0.000 3.903 43 K HA -0.208 4.112 4.320 0.000 0.000 0.275 43 K C 0.905 177.466 176.600 -0.065 0.000 0.825 43 K CA 1.228 57.471 56.287 -0.074 0.000 0.684 43 K CB -1.870 30.144 32.500 -0.811 0.000 1.707 43 K HN 0.421 nan 8.250 nan 0.000 0.435 44 T N -4.352 110.227 114.554 0.041 0.000 2.953 44 T HA -0.016 4.334 4.350 0.000 0.000 0.247 44 T C 1.043 175.787 174.700 0.074 0.000 1.029 44 T CA 0.454 62.577 62.100 0.039 0.000 1.144 44 T CB 0.127 69.031 68.868 0.058 0.000 0.870 44 T HN 0.284 nan 8.240 nan 0.000 0.446 45 T N 4.033 118.666 114.554 0.132 0.000 2.919 45 T HA 0.281 4.631 4.350 0.000 0.000 0.302 45 T C -1.611 173.196 174.700 0.178 0.000 1.031 45 T CA -1.203 60.985 62.100 0.147 0.000 1.127 45 T CB 1.298 70.268 68.868 0.170 0.000 0.952 45 T HN 0.189 nan 8.240 nan 0.000 0.540 46 P HA -0.045 nan 4.420 nan 0.000 0.231 46 P C -0.457 176.977 177.300 0.224 0.000 1.154 46 P CA 0.973 64.164 63.100 0.152 0.000 0.762 46 P CB 0.046 31.810 31.700 0.106 0.000 0.790 47 D N -0.866 119.700 120.400 0.278 0.000 2.714 47 D HA 0.044 4.685 4.640 0.000 0.000 0.264 47 D C 1.015 177.531 176.300 0.359 0.000 1.231 47 D CA -0.532 53.642 54.000 0.289 0.000 0.802 47 D CB -0.094 40.833 40.800 0.213 0.000 1.319 47 D HN 0.105 nan 8.370 nan 0.000 0.528 48 W N 1.155 122.529 121.300 0.123 0.000 2.467 48 W HA 0.178 4.838 4.660 0.000 0.000 0.275 48 W C -0.433 176.177 176.519 0.152 0.000 1.239 48 W CA 0.117 57.563 57.345 0.168 0.000 1.266 48 W CB -0.505 29.045 29.460 0.149 0.000 1.112 48 W HN 0.189 nan 8.180 nan 0.000 0.576 49 L N 1.185 122.005 121.223 -0.672 0.000 2.301 49 L HA 0.720 5.060 4.340 0.000 0.000 0.264 49 L C -0.627 175.824 176.870 -0.699 0.000 1.016 49 L CA -1.034 53.334 54.840 -0.787 0.000 0.821 49 L CB 1.815 43.152 42.059 -1.202 0.000 1.346 49 L HN -0.125 nan 8.230 nan 0.000 0.429 50 K N 2.185 122.152 120.400 -0.722 0.000 2.619 50 K HA 0.323 4.643 4.320 0.000 0.000 0.279 50 K C -2.372 173.942 176.600 -0.478 0.000 1.071 50 K CA -0.241 55.686 56.287 -0.599 0.000 1.039 50 K CB 0.690 32.770 32.500 -0.700 0.000 1.392 50 K HN 0.482 nan 8.250 nan 0.000 0.427 51 V N 1.601 121.334 119.914 -0.302 0.000 3.204 51 V HA 0.517 4.637 4.120 0.000 0.000 0.316 51 V C -0.551 175.461 176.094 -0.137 0.000 1.160 51 V CA -0.565 61.607 62.300 -0.213 0.000 1.044 51 V CB 1.827 33.525 31.823 -0.209 0.000 1.136 51 V HN 0.756 nan 8.190 nan 0.000 0.455 52 D N 0.412 120.757 120.400 -0.091 0.000 2.441 52 D HA 0.197 4.837 4.640 0.000 0.000 0.287 52 D C 0.990 177.262 176.300 -0.046 0.000 1.198 52 D CA -0.072 53.896 54.000 -0.052 0.000 0.894 52 D CB 1.184 41.975 40.800 -0.015 0.000 1.070 52 D HN 0.314 nan 8.370 nan 0.000 0.499 53 V N 1.456 121.325 119.914 -0.076 0.000 2.252 53 V HA -0.298 3.822 4.120 0.000 0.000 0.255 53 V C 2.030 178.098 176.094 -0.044 0.000 1.071 53 V CA 1.440 63.690 62.300 -0.083 0.000 1.050 53 V CB -0.603 31.163 31.823 -0.094 0.000 0.654 53 V HN 0.337 nan 8.190 nan 0.000 0.448 54 E N 0.152 120.334 120.200 -0.031 0.000 2.114 54 E HA -0.222 4.128 4.350 0.000 0.000 0.199 54 E C 2.443 179.050 176.600 0.011 0.000 1.008 54 E CA 1.890 58.280 56.400 -0.017 0.000 0.810 54 E CB -0.338 29.346 29.700 -0.026 0.000 0.739 54 E HN 0.643 nan 8.360 nan 0.000 0.456 55 R N 0.064 120.584 120.500 0.032 0.000 2.056 55 R HA 0.021 4.361 4.340 0.000 0.000 0.227 55 R C 2.368 178.800 176.300 0.220 0.000 1.149 55 R CA 1.079 57.243 56.100 0.107 0.000 0.937 55 R CB -0.994 29.398 30.300 0.154 0.000 0.835 55 R HN 0.144 nan 8.270 nan 0.000 0.430 56 A N 1.770 124.693 122.820 0.172 0.000 2.042 56 A HA -0.196 4.124 4.320 0.000 0.000 0.222 56 A C 2.072 179.719 177.584 0.105 0.000 1.167 56 A CA 1.421 53.550 52.037 0.154 0.000 0.649 56 A CB -0.444 18.560 19.000 0.006 0.000 0.809 56 A HN 0.240 nan 8.150 nan 0.000 0.457 57 R N -2.676 117.857 120.500 0.055 0.000 2.275 57 R HA 0.003 4.343 4.340 0.000 0.000 0.199 57 R C 1.796 178.123 176.300 0.044 0.000 0.989 57 R CA 1.050 57.163 56.100 0.023 0.000 1.016 57 R CB -0.231 30.064 30.300 -0.008 0.000 0.918 57 R HN 0.817 nan 8.270 nan 0.000 0.473 58 Y N -0.432 119.820 120.300 -0.080 0.000 2.205 58 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 58 Y C 1.591 177.380 175.900 -0.184 0.000 1.119 58 Y CA 0.881 58.861 58.100 -0.200 0.000 1.117 58 Y CB -0.395 37.839 38.460 -0.377 0.000 1.037 58 Y HN -0.099 nan 8.280 nan 0.000 0.510 59 W N 0.864 122.183 121.300 0.032 0.000 2.387 59 W HA -0.157 4.503 4.660 0.000 0.000 0.272 59 W C 1.839 178.292 176.519 -0.111 0.000 1.224 59 W CA 0.943 58.248 57.345 -0.066 0.000 1.210 59 W CB -0.226 29.279 29.460 0.074 0.000 1.125 59 W HN 0.152 nan 8.180 nan 0.000 0.572 60 L N -0.119 121.160 121.223 0.093 0.000 2.375 60 L HA -0.071 4.269 4.340 0.000 0.000 0.215 60 L C 2.579 179.433 176.870 -0.026 0.000 1.108 60 L CA 1.183 56.056 54.840 0.055 0.000 0.830 60 L CB -0.608 41.497 42.059 0.076 0.000 0.959 60 L HN -0.030 nan 8.230 nan 0.000 0.457 61 S N -0.506 115.119 115.700 -0.126 0.000 2.496 61 S HA -0.054 4.416 4.470 0.000 0.000 0.224 61 S C 1.396 175.877 174.600 -0.198 0.000 0.996 61 S CA 0.655 58.763 58.200 -0.153 0.000 0.927 61 S CB -0.058 63.032 63.200 -0.185 0.000 0.774 61 S HN 0.271 nan 8.310 nan 0.000 0.524 62 V N -2.334 117.420 119.914 -0.267 0.000 3.319 62 V HA 0.684 4.804 4.120 0.000 0.000 0.317 62 V C 0.786 176.846 176.094 -0.058 0.000 1.411 62 V CA -0.208 61.965 62.300 -0.213 0.000 1.112 62 V CB -0.850 30.744 31.823 -0.381 0.000 1.031 62 V HN 0.827 nan 8.190 nan 0.000 0.448 63 G N 0.064 108.853 108.800 -0.018 0.000 3.399 63 G HA2 0.417 4.377 3.960 0.000 0.000 0.685 63 G HA3 0.417 4.377 3.960 0.000 0.000 0.685 63 G C -0.052 174.892 174.900 0.074 0.000 0.952 63 G CA -0.297 44.820 45.100 0.028 0.000 0.793 63 G HN 1.996 nan 8.290 nan 0.000 0.492 64 A N 3.167 126.032 122.820 0.075 0.000 2.898 64 A HA 0.515 4.835 4.320 0.000 0.000 0.192 64 A C 0.658 178.278 177.584 0.061 0.000 1.090 64 A CA 0.410 52.497 52.037 0.082 0.000 1.273 64 A CB 0.066 19.148 19.000 0.136 0.000 1.224 64 A HN 1.456 nan 8.150 nan 0.000 0.561 65 Q N 1.379 121.209 119.800 0.050 0.000 4.051 65 Q HA -0.101 4.239 4.340 0.000 0.000 0.398 65 Q C -2.331 173.694 176.000 0.041 0.000 1.037 65 Q CA 0.622 56.452 55.803 0.043 0.000 1.328 65 Q CB -0.611 28.145 28.738 0.030 0.000 1.070 65 Q HN 0.558 nan 8.270 nan 0.000 0.484 66 P HA 0.113 nan 4.420 nan 0.000 0.281 66 P C -0.415 176.909 177.300 0.039 0.000 1.249 66 P CA -0.399 62.728 63.100 0.046 0.000 0.810 66 P CB 0.684 32.424 31.700 0.067 0.000 1.008 67 T N 1.201 115.774 114.554 0.031 0.000 2.906 67 T HA -0.056 4.294 4.350 0.000 0.000 0.329 67 T C 1.096 175.813 174.700 0.028 0.000 1.091 67 T CA 0.042 62.159 62.100 0.028 0.000 1.127 67 T CB -0.143 68.742 68.868 0.028 0.000 1.035 67 T HN 0.401 nan 8.240 nan 0.000 0.547 68 D N 1.706 122.118 120.400 0.021 0.000 2.103 68 D HA -0.126 4.514 4.640 0.000 0.000 0.190 68 D C 2.396 178.706 176.300 0.017 0.000 0.997 68 D CA 2.154 56.164 54.000 0.016 0.000 0.833 68 D CB -0.811 39.994 40.800 0.010 0.000 0.961 68 D HN 0.825 nan 8.370 nan 0.000 0.447 69 T N -1.950 112.613 114.554 0.015 0.000 3.160 69 T HA 0.309 4.659 4.350 0.000 0.000 0.257 69 T C 1.572 176.279 174.700 0.011 0.000 1.147 69 T CA 0.827 62.935 62.100 0.013 0.000 1.064 69 T CB 0.147 69.023 68.868 0.013 0.000 0.949 69 T HN 0.088 nan 8.240 nan 0.000 0.526 70 A N 1.335 124.165 122.820 0.017 0.000 1.956 70 A HA 0.314 4.634 4.320 0.000 0.000 0.212 70 A C 2.433 180.027 177.584 0.017 0.000 1.188 70 A CA 0.560 52.603 52.037 0.010 0.000 0.675 70 A CB -0.504 18.508 19.000 0.019 0.000 0.845 70 A HN 0.458 nan 8.150 nan 0.000 0.455 71 R N 0.362 120.897 120.500 0.058 0.000 2.080 71 R HA -0.213 4.127 4.340 0.000 0.000 0.236 71 R C 2.442 178.819 176.300 0.128 0.000 1.137 71 R CA 1.884 58.070 56.100 0.143 0.000 0.943 71 R CB -0.423 29.952 30.300 0.125 0.000 0.846 71 R HN 0.540 nan 8.270 nan 0.000 0.431 72 R N 0.748 121.279 120.500 0.051 0.000 2.196 72 R HA -0.201 4.139 4.340 0.000 0.000 0.259 72 R C 1.665 177.943 176.300 -0.036 0.000 1.154 72 R CA 2.249 58.357 56.100 0.013 0.000 0.976 72 R CB -0.597 29.696 30.300 -0.012 0.000 0.888 72 R HN 0.369 nan 8.270 nan 0.000 0.453 73 L N 0.869 122.034 121.223 -0.097 0.000 2.627 73 L HA 0.110 4.450 4.340 0.000 0.000 0.232 73 L C 1.449 178.205 176.870 -0.190 0.000 1.150 73 L CA -0.058 54.647 54.840 -0.225 0.000 0.917 73 L CB 0.252 42.117 42.059 -0.322 0.000 1.104 73 L HN 0.240 nan 8.230 nan 0.000 0.445 74 L N -1.678 119.491 121.223 -0.090 0.000 2.685 74 L HA 0.165 4.505 4.340 0.000 0.000 0.235 74 L C 2.490 179.235 176.870 -0.208 0.000 1.070 74 L CA 0.075 54.794 54.840 -0.203 0.000 0.888 74 L CB -0.089 41.820 42.059 -0.249 0.000 1.203 74 L HN 0.146 nan 8.230 nan 0.000 0.499 75 R N 0.925 121.551 120.500 0.209 0.000 2.062 75 R HA -0.195 4.145 4.340 0.000 0.000 0.231 75 R C 2.193 178.535 176.300 0.069 0.000 1.136 75 R CA 1.829 58.142 56.100 0.356 0.000 0.948 75 R CB -0.057 30.445 30.300 0.338 0.000 0.845 75 R HN 0.284 nan 8.270 nan 0.000 0.430 76 Q N -0.530 119.261 119.800 -0.016 0.000 2.435 76 Q HA -0.001 4.339 4.340 0.000 0.000 0.207 76 Q C 0.705 176.612 176.000 -0.155 0.000 0.956 76 Q CA 0.958 56.714 55.803 -0.079 0.000 0.917 76 Q CB 0.265 28.940 28.738 -0.106 0.000 0.997 76 Q HN 0.409 nan 8.270 nan 0.000 0.497 77 A N 0.119 122.822 122.820 -0.195 0.000 2.415 77 A HA 0.404 4.724 4.320 0.000 0.000 0.248 77 A C 0.721 178.199 177.584 -0.177 0.000 1.299 77 A CA 0.340 52.241 52.037 -0.227 0.000 0.899 77 A CB -0.406 18.426 19.000 -0.280 0.000 0.997 77 A HN 0.388 nan 8.150 nan 0.000 0.506 78 G N -1.115 107.606 108.800 -0.132 0.000 2.349 78 G HA2 -0.085 3.875 3.960 0.000 0.000 0.223 78 G HA3 -0.085 3.875 3.960 0.000 0.000 0.223 78 G C 0.250 175.043 174.900 -0.177 0.000 0.736 78 G CA 0.312 45.347 45.100 -0.108 0.000 1.073 78 G HN 0.851 nan 8.290 nan 0.000 0.308 79 V N 1.538 121.278 119.914 -0.289 0.000 3.359 79 V HA 0.248 4.368 4.120 0.000 0.000 0.270 79 V C 1.827 177.630 176.094 -0.484 0.000 1.583 79 V CA 1.312 63.340 62.300 -0.453 0.000 1.019 79 V CB -0.129 31.285 31.823 -0.682 0.000 0.831 79 V HN 0.572 nan 8.190 nan 0.000 0.426 80 F N 0.054 119.987 119.950 -0.029 0.000 2.399 80 F HA 0.346 4.873 4.527 0.000 0.000 0.282 80 F C 1.332 177.121 175.800 -0.019 0.000 1.027 80 F CA -0.262 57.725 58.000 -0.022 0.000 1.333 80 F CB -0.177 38.809 39.000 -0.023 0.000 1.132 80 F HN -0.167 nan 8.300 nan 0.000 0.590 81 R N 2.716 123.317 120.500 0.168 0.000 2.839 81 R HA -0.175 4.165 4.340 0.000 0.000 0.261 81 R C 0.847 177.177 176.300 0.050 0.000 0.824 81 R CA 0.680 56.829 56.100 0.082 0.000 1.091 81 R CB 0.251 30.578 30.300 0.046 0.000 0.908 81 R HN 0.458 nan 8.270 nan 0.000 0.408 82 Q N 3.007 122.832 119.800 0.042 0.000 2.211 82 Q HA 0.038 4.378 4.340 0.000 0.000 0.242 82 Q C 0.174 176.184 176.000 0.016 0.000 0.825 82 Q CA -0.150 55.670 55.803 0.028 0.000 0.951 82 Q CB 0.569 29.326 28.738 0.032 0.000 1.130 82 Q HN 0.745 nan 8.270 nan 0.000 0.496 83 E N 0.980 121.190 120.200 0.016 0.000 3.979 83 E HA -0.298 4.052 4.350 0.000 0.000 0.208 83 E C 0.394 176.998 176.600 0.007 0.000 1.230 83 E CA 2.221 58.626 56.400 0.010 0.000 2.178 83 E CB -1.685 28.019 29.700 0.006 0.000 1.846 83 E HN 0.606 nan 8.360 nan 0.000 0.311 84 A N 0.000 122.824 122.820 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