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 2v46_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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 V N 4.219 124.155 119.914 0.035 0.000 2.450 2 V HA 0.098 4.218 4.120 0.000 0.000 0.264 2 V C 0.256 176.358 176.094 0.014 0.000 0.996 2 V CA 1.034 63.349 62.300 0.024 0.000 1.138 2 V CB -0.598 31.255 31.823 0.049 0.000 1.051 2 V HN 0.893 nan 8.190 nan 0.000 0.470 3 K N 6.139 126.538 120.400 -0.003 0.000 2.362 3 K HA 0.699 5.019 4.320 0.000 0.000 0.245 3 K C -0.429 176.146 176.600 -0.041 0.000 1.040 3 K CA -0.434 55.850 56.287 -0.005 0.000 0.961 3 K CB 0.977 33.478 32.500 0.001 0.000 1.252 3 K HN 0.656 nan 8.250 nan 0.000 0.503 4 I N 0.966 121.516 120.570 -0.032 0.000 2.582 4 I HA 0.476 4.646 4.170 0.000 0.000 0.292 4 I C -0.078 176.020 176.117 -0.032 0.000 1.066 4 I CA -0.780 60.485 61.300 -0.059 0.000 1.053 4 I CB 1.828 39.800 38.000 -0.047 0.000 1.241 4 I HN 0.693 nan 8.210 nan 0.000 0.421 5 R N 3.869 124.345 120.500 -0.041 0.000 3.619 5 R HA 0.625 4.965 4.340 0.000 0.000 0.259 5 R C -1.678 174.615 176.300 -0.012 0.000 1.069 5 R CA -0.736 55.353 56.100 -0.018 0.000 0.900 5 R CB 0.637 30.933 30.300 -0.007 0.000 1.600 5 R HN 0.257 nan 8.270 nan 0.000 0.410 6 L N -0.455 120.782 121.223 0.023 0.000 2.693 6 L HA 0.815 5.155 4.340 0.000 0.000 0.253 6 L C -0.277 176.589 176.870 -0.007 0.000 1.155 6 L CA -0.321 54.570 54.840 0.084 0.000 1.026 6 L CB 1.090 43.297 42.059 0.247 0.000 1.817 6 L HN 0.964 nan 8.230 nan 0.000 0.556 7 A N -0.023 122.750 122.820 -0.079 0.000 2.881 7 A HA 0.262 4.582 4.320 0.000 0.000 0.265 7 A C -0.247 176.822 177.584 -0.857 0.000 1.297 7 A CA -0.627 51.139 52.037 -0.452 0.000 0.989 7 A CB -0.159 18.472 19.000 -0.615 0.000 1.421 7 A HN 0.508 nan 8.150 nan 0.000 0.688 8 R N 0.965 121.020 120.500 -0.743 0.000 2.730 8 R HA 0.101 4.441 4.340 0.000 0.000 0.327 8 R C -0.790 175.190 176.300 -0.534 0.000 0.825 8 R CA 1.126 56.647 56.100 -0.965 0.000 1.130 8 R CB -0.196 29.657 30.300 -0.745 0.000 0.883 8 R HN 0.411 nan 8.270 nan 0.000 0.407 9 F N 2.391 122.174 119.950 -0.278 0.000 2.780 9 F HA 0.630 5.157 4.527 0.000 0.000 0.394 9 F C 1.459 177.168 175.800 -0.152 0.000 1.244 9 F CA 0.064 57.974 58.000 -0.150 0.000 1.133 9 F CB 0.031 38.981 39.000 -0.083 0.000 1.528 9 F HN 0.762 nan 8.300 nan 0.000 0.496 10 G N 0.308 109.158 108.800 0.082 0.000 2.598 10 G HA2 -0.124 3.837 3.960 0.000 0.000 0.244 10 G HA3 -0.124 3.837 3.960 0.000 0.000 0.244 10 G C -0.595 174.264 174.900 -0.068 0.000 1.302 10 G CA -0.332 44.706 45.100 -0.104 0.000 0.903 10 G HN 0.721 nan 8.290 nan 0.000 0.575 11 S N -0.383 115.271 115.700 -0.076 0.000 2.745 11 S HA 0.563 5.033 4.470 0.000 0.000 0.292 11 S C 0.431 174.979 174.600 -0.086 0.000 1.133 11 S CA -0.327 57.834 58.200 -0.066 0.000 0.998 11 S CB 1.563 64.733 63.200 -0.051 0.000 1.087 11 S HN 0.787 nan 8.310 nan 0.000 0.551 12 K N 1.772 122.086 120.400 -0.144 0.000 2.361 12 K HA -0.035 4.285 4.320 0.000 0.000 0.283 12 K C -0.813 175.562 176.600 -0.375 0.000 1.078 12 K CA 0.344 56.420 56.287 -0.351 0.000 1.041 12 K CB -0.480 31.812 32.500 -0.345 0.000 0.932 12 K HN 0.724 nan 8.250 nan 0.000 0.462 13 H N 1.094 120.169 119.070 0.008 0.000 3.062 13 H HA -0.142 4.414 4.556 0.000 0.000 0.307 13 H C -0.874 174.473 175.328 0.031 0.000 1.324 13 H CA 0.828 56.885 56.048 0.015 0.000 1.193 13 H CB -1.714 28.055 29.762 0.010 0.000 1.378 13 H HN 0.837 nan 8.280 nan 0.000 0.430 14 N N -0.711 118.056 118.700 0.113 0.000 2.628 14 N HA 0.117 4.857 4.740 0.000 0.000 0.235 14 N C -3.091 172.569 175.510 0.250 0.000 1.390 14 N CA -0.639 52.510 53.050 0.165 0.000 1.380 14 N CB 0.701 39.255 38.487 0.113 0.000 1.444 14 N HN -0.026 nan 8.380 nan 0.000 0.573 15 P HA 0.094 nan 4.420 nan 0.000 0.265 15 P C -1.014 176.359 177.300 0.123 0.000 1.187 15 P CA 0.776 63.895 63.100 0.032 0.000 0.766 15 P CB 0.303 32.013 31.700 0.018 0.000 0.820 16 H N 1.194 120.129 119.070 -0.227 0.000 3.277 16 H HA 0.341 4.897 4.556 0.000 0.000 0.329 16 H C -0.704 174.525 175.328 -0.166 0.000 1.034 16 H CA -0.247 55.756 56.048 -0.075 0.000 1.530 16 H CB 0.035 29.811 29.762 0.024 0.000 1.837 16 H HN 0.302 nan 8.280 nan 0.000 0.493 17 Y N 1.015 121.272 120.300 -0.073 0.000 2.326 17 Y HA 0.474 5.024 4.550 0.000 0.000 0.324 17 Y C 0.774 176.667 175.900 -0.011 0.000 1.291 17 Y CA -0.702 57.324 58.100 -0.123 0.000 1.348 17 Y CB 1.014 39.402 38.460 -0.120 0.000 1.294 17 Y HN 0.351 nan 8.280 nan 0.000 0.525 18 R N 2.055 122.568 120.500 0.022 0.000 2.412 18 R HA 0.351 4.691 4.340 0.000 0.000 0.304 18 R C -1.466 174.808 176.300 -0.043 0.000 1.066 18 R CA -0.719 55.412 56.100 0.052 0.000 0.923 18 R CB 0.343 30.661 30.300 0.032 0.000 1.156 18 R HN 0.547 nan 8.270 nan 0.000 0.513 19 I N 4.786 125.371 120.570 0.024 0.000 2.845 19 I HA -0.046 4.125 4.170 0.000 0.000 0.290 19 I C 0.267 176.311 176.117 -0.123 0.000 1.202 19 I CA 0.859 62.143 61.300 -0.026 0.000 1.406 19 I CB 0.124 38.115 38.000 -0.014 0.000 1.383 19 I HN 0.314 nan 8.210 nan 0.000 0.549 20 V N 7.775 127.608 119.914 -0.136 0.000 3.147 20 V HA 0.511 4.631 4.120 0.000 0.000 0.299 20 V C -1.304 174.691 176.094 -0.165 0.000 1.302 20 V CA -0.786 61.401 62.300 -0.188 0.000 1.015 20 V CB 2.706 34.344 31.823 -0.309 0.000 1.086 20 V HN 0.407 nan 8.190 nan 0.000 0.437 21 V N 5.912 125.677 119.914 -0.249 0.000 2.427 21 V HA 0.959 5.079 4.120 0.000 0.000 0.286 21 V C 0.119 176.059 176.094 -0.256 0.000 1.034 21 V CA 1.110 63.208 62.300 -0.336 0.000 0.893 21 V CB 1.390 32.757 31.823 -0.759 0.000 0.982 21 V HN 1.517 nan 8.190 nan 0.000 0.452 22 T N 2.295 116.752 114.554 -0.162 0.000 2.626 22 T HA 0.391 4.741 4.350 0.000 0.000 0.299 22 T C -0.649 174.014 174.700 -0.062 0.000 1.181 22 T CA -0.565 61.484 62.100 -0.084 0.000 1.053 22 T CB 1.284 70.150 68.868 -0.004 0.000 1.566 22 T HN 0.723 nan 8.240 nan 0.000 0.486 23 D N -0.585 119.801 120.400 -0.022 0.000 2.329 23 D HA 0.501 5.141 4.640 0.000 0.000 0.246 23 D C 1.424 177.724 176.300 -0.001 0.000 1.111 23 D CA 0.137 54.134 54.000 -0.005 0.000 0.941 23 D CB 1.903 42.708 40.800 0.007 0.000 1.169 23 D HN 0.737 nan 8.370 nan 0.000 0.441 24 A N 3.575 126.398 122.820 0.005 0.000 1.898 24 A HA -0.144 4.176 4.320 0.000 0.000 0.216 24 A C 1.978 179.567 177.584 0.008 0.000 1.181 24 A CA 1.036 53.077 52.037 0.007 0.000 0.620 24 A CB -0.224 18.782 19.000 0.011 0.000 0.819 24 A HN 0.680 nan 8.150 nan 0.000 0.442 25 R N -0.294 120.212 120.500 0.010 0.000 2.323 25 R HA 0.083 4.423 4.340 0.000 0.000 0.198 25 R C 0.321 176.627 176.300 0.010 0.000 0.988 25 R CA -0.020 56.087 56.100 0.010 0.000 1.041 25 R CB -0.024 30.282 30.300 0.011 0.000 0.926 25 R HN 0.428 nan 8.270 nan 0.000 0.476 26 R N 2.076 122.583 120.500 0.011 0.000 2.637 26 R HA 0.072 4.412 4.340 0.000 0.000 0.269 26 R C 0.567 176.876 176.300 0.015 0.000 1.089 26 R CA -0.340 55.769 56.100 0.014 0.000 1.177 26 R CB 0.402 30.712 30.300 0.017 0.000 1.091 26 R HN -0.044 nan 8.270 nan 0.000 0.540 27 K N 1.445 121.856 120.400 0.019 0.000 2.155 27 K HA 0.104 4.424 4.320 0.000 0.000 0.237 27 K C 0.898 177.509 176.600 0.019 0.000 1.040 27 K CA -0.274 56.023 56.287 0.017 0.000 0.912 27 K CB 0.556 33.067 32.500 0.018 0.000 1.137 27 K HN 0.502 nan 8.250 nan 0.000 0.498 28 R N 0.358 120.865 120.500 0.011 0.000 2.171 28 R HA -0.177 4.163 4.340 0.000 0.000 0.226 28 R C 0.765 177.067 176.300 0.002 0.000 1.113 28 R CA 2.525 58.625 56.100 -0.001 0.000 0.887 28 R CB -0.676 29.616 30.300 -0.014 0.000 0.830 28 R HN 0.729 nan 8.270 nan 0.000 0.432 29 D N 0.545 120.953 120.400 0.013 0.000 2.370 29 D HA 0.072 4.712 4.640 0.000 0.000 0.256 29 D C 0.338 176.709 176.300 0.118 0.000 1.197 29 D CA 0.794 54.834 54.000 0.067 0.000 0.922 29 D CB -0.608 40.256 40.800 0.107 0.000 0.911 29 D HN 0.447 nan 8.370 nan 0.000 0.517 30 G N 0.443 109.295 108.800 0.086 0.000 2.699 30 G HA2 -0.051 3.909 3.960 0.000 0.000 0.246 30 G HA3 -0.051 3.909 3.960 0.000 0.000 0.246 30 G C 0.126 175.090 174.900 0.106 0.000 1.219 30 G CA -0.722 44.425 45.100 0.078 0.000 0.866 30 G HN 0.105 nan 8.290 nan 0.000 0.572 31 K N 0.983 121.402 120.400 0.032 0.000 2.165 31 K HA 0.059 4.379 4.320 0.000 0.000 0.270 31 K C -0.134 176.439 176.600 -0.045 0.000 1.091 31 K CA -0.317 55.934 56.287 -0.060 0.000 1.019 31 K CB -0.534 31.919 32.500 -0.078 0.000 1.101 31 K HN 0.476 nan 8.250 nan 0.000 0.397 32 Y N 2.820 123.125 120.300 0.008 0.000 2.620 32 Y HA -0.013 4.537 4.550 0.000 0.000 0.330 32 Y C 1.125 176.997 175.900 -0.046 0.000 1.186 32 Y CA -0.983 57.102 58.100 -0.026 0.000 1.467 32 Y CB 0.215 38.667 38.460 -0.014 0.000 1.262 32 Y HN 0.340 nan 8.280 nan 0.000 0.550 33 I N 1.026 121.633 120.570 0.061 0.000 2.091 33 I HA -0.192 3.978 4.170 0.000 0.000 0.239 33 I C 0.997 177.133 176.117 0.031 0.000 1.061 33 I CA 1.707 62.990 61.300 -0.029 0.000 1.317 33 I CB -0.550 37.341 38.000 -0.182 0.000 1.031 33 I HN 0.802 nan 8.210 nan 0.000 0.401 34 E N 0.778 120.993 120.200 0.024 0.000 2.311 34 E HA 0.162 4.512 4.350 0.000 0.000 0.281 34 E C -0.980 175.671 176.600 0.085 0.000 0.905 34 E CA -0.513 55.950 56.400 0.106 0.000 0.778 34 E CB 1.902 31.654 29.700 0.087 0.000 1.240 34 E HN 0.087 nan 8.360 nan 0.000 0.410 35 K N 5.096 125.601 120.400 0.175 0.000 2.276 35 K HA 0.272 4.592 4.320 0.000 0.000 0.283 35 K C 1.023 177.609 176.600 -0.023 0.000 1.044 35 K CA -0.011 56.243 56.287 -0.055 0.000 0.944 35 K CB 0.340 32.819 32.500 -0.036 0.000 1.012 35 K HN 0.614 nan 8.250 nan 0.000 0.472 36 I N 0.108 120.628 120.570 -0.083 0.000 4.433 36 I HA 0.407 4.577 4.170 0.000 0.000 0.322 36 I C 0.659 176.687 176.117 -0.148 0.000 1.284 36 I CA -0.522 60.741 61.300 -0.061 0.000 1.269 36 I CB 1.023 39.011 38.000 -0.020 0.000 1.219 36 I HN 0.632 nan 8.210 nan 0.000 0.436 37 G N 0.688 109.374 108.800 -0.189 0.000 2.731 37 G HA2 0.631 4.592 3.960 0.000 0.000 0.309 37 G HA3 0.631 4.592 3.960 0.000 0.000 0.309 37 G C -1.894 172.868 174.900 -0.230 0.000 1.273 37 G CA -0.206 44.678 45.100 -0.361 0.000 0.798 37 G HN 0.262 nan 8.290 nan 0.000 0.509 38 Y N -2.626 117.758 120.300 0.140 0.000 2.713 38 Y HA 0.789 5.339 4.550 0.000 0.000 0.335 38 Y C -1.572 174.509 175.900 0.301 0.000 1.222 38 Y CA -2.634 55.578 58.100 0.187 0.000 1.061 38 Y CB 1.237 39.805 38.460 0.179 0.000 1.314 38 Y HN 1.361 nan 8.280 nan 0.000 0.453 39 Y N 0.758 121.306 120.300 0.414 0.000 2.357 39 Y HA 0.462 5.012 4.550 0.000 0.000 0.319 39 Y C -2.320 173.649 175.900 0.115 0.000 1.225 39 Y CA -1.814 56.458 58.100 0.286 0.000 1.095 39 Y CB 1.595 40.135 38.460 0.134 0.000 1.302 39 Y HN 0.806 nan 8.280 nan 0.000 0.429 40 D N 8.986 129.285 120.400 -0.168 0.000 2.456 40 D HA 0.362 5.002 4.640 0.000 0.000 0.219 40 D C -1.840 174.048 176.300 -0.686 0.000 1.126 40 D CA -2.572 51.122 54.000 -0.510 0.000 0.890 40 D CB 1.564 42.209 40.800 -0.257 0.000 1.025 40 D HN 0.437 nan 8.370 nan 0.000 0.511 41 P HA -0.129 nan 4.420 nan 0.000 0.226 41 P C 0.725 177.880 177.300 -0.241 0.000 1.146 41 P CA 0.612 63.452 63.100 -0.433 0.000 0.773 41 P CB 0.355 31.843 31.700 -0.353 0.000 0.772 42 R N -0.107 120.245 120.500 -0.246 0.000 2.334 42 R HA 0.112 4.452 4.340 0.000 0.000 0.216 42 R C 0.620 176.848 176.300 -0.120 0.000 0.905 42 R CA -0.153 55.866 56.100 -0.136 0.000 1.064 42 R CB -0.147 30.106 30.300 -0.079 0.000 1.046 42 R HN 0.024 nan 8.270 nan 0.000 0.508 43 K N 0.208 120.470 120.400 -0.229 0.000 2.914 43 K HA -0.173 4.147 4.320 0.000 0.000 0.253 43 K C 0.616 177.315 176.600 0.165 0.000 0.986 43 K CA 1.496 57.704 56.287 -0.132 0.000 0.730 43 K CB -2.275 30.150 32.500 -0.126 0.000 1.228 43 K HN 0.381 nan 8.250 nan 0.000 0.483 44 T N -3.000 111.607 114.554 0.089 0.000 3.439 44 T HA 0.073 4.424 4.350 0.000 0.000 0.251 44 T C 0.304 175.086 174.700 0.136 0.000 1.108 44 T CA 0.029 62.192 62.100 0.105 0.000 0.982 44 T CB 0.086 68.995 68.868 0.068 0.000 1.024 44 T HN 0.159 nan 8.240 nan 0.000 0.573 45 T N 3.383 118.068 114.554 0.218 0.000 2.881 45 T HA 0.412 4.762 4.350 0.000 0.000 0.290 45 T C -1.806 172.981 174.700 0.145 0.000 1.000 45 T CA -1.360 60.838 62.100 0.164 0.000 0.978 45 T CB 2.348 71.304 68.868 0.146 0.000 0.997 45 T HN -0.132 nan 8.240 nan 0.000 0.443 46 P HA -0.150 nan 4.420 nan 0.000 0.218 46 P C 0.094 177.289 177.300 -0.175 0.000 1.150 46 P CA 1.402 64.489 63.100 -0.022 0.000 0.841 46 P CB 0.378 32.064 31.700 -0.022 0.000 0.784 47 D N -1.239 119.061 120.400 -0.167 0.000 2.542 47 D HA 0.100 4.741 4.640 0.000 0.000 0.252 47 D C 0.354 176.558 176.300 -0.160 0.000 1.222 47 D CA -0.655 53.160 54.000 -0.309 0.000 0.895 47 D CB 1.031 41.736 40.800 -0.157 0.000 1.207 47 D HN 0.054 nan 8.370 nan 0.000 0.558 48 W N 2.903 124.265 121.300 0.103 0.000 4.198 48 W HA 0.273 4.933 4.660 0.000 0.000 0.630 48 W C 0.476 177.201 176.519 0.343 0.000 3.234 48 W CA -0.390 57.038 57.345 0.138 0.000 1.131 48 W CB -1.218 28.330 29.460 0.147 0.000 2.368 48 W HN 0.153 nan 8.180 nan 0.000 0.433 49 L N 3.296 125.192 121.223 1.121 0.000 2.693 49 L HA 0.021 4.361 4.340 0.000 0.000 0.292 49 L C -0.082 177.008 176.870 0.366 0.000 1.243 49 L CA 0.718 55.997 54.840 0.732 0.000 0.903 49 L CB -0.279 42.173 42.059 0.656 0.000 1.160 49 L HN 0.330 nan 8.230 nan 0.000 0.496 50 K N 4.705 125.216 120.400 0.185 0.000 2.606 50 K HA 0.393 4.713 4.320 0.000 0.000 0.259 50 K C -2.119 174.382 176.600 -0.165 0.000 1.001 50 K CA -0.502 55.800 56.287 0.025 0.000 0.881 50 K CB 1.347 33.935 32.500 0.148 0.000 1.288 50 K HN 0.469 nan 8.250 nan 0.000 0.452 51 V N 2.276 122.141 119.914 -0.081 0.000 2.667 51 V HA 0.274 4.394 4.120 0.000 0.000 0.308 51 V C 0.175 176.232 176.094 -0.062 0.000 1.048 51 V CA -0.734 61.511 62.300 -0.090 0.000 0.928 51 V CB 1.718 33.521 31.823 -0.034 0.000 1.004 51 V HN 0.697 nan 8.190 nan 0.000 0.444 52 D N 2.266 122.632 120.400 -0.055 0.000 3.057 52 D HA 0.122 4.762 4.640 0.000 0.000 0.246 52 D C 1.397 177.700 176.300 0.005 0.000 1.238 52 D CA 0.105 54.093 54.000 -0.020 0.000 0.949 52 D CB 0.174 40.968 40.800 -0.009 0.000 1.086 52 D HN 0.439 nan 8.370 nan 0.000 0.487 53 V N 0.120 120.033 119.914 -0.002 0.000 2.258 53 V HA -0.387 3.733 4.120 0.000 0.000 0.259 53 V C 2.043 178.143 176.094 0.009 0.000 1.076 53 V CA 1.849 64.149 62.300 0.000 0.000 1.084 53 V CB -0.767 31.053 31.823 -0.005 0.000 0.706 53 V HN 0.287 nan 8.190 nan 0.000 0.461 54 E N 0.044 120.247 120.200 0.005 0.000 2.164 54 E HA -0.279 4.071 4.350 0.000 0.000 0.206 54 E C 2.360 178.970 176.600 0.016 0.000 1.032 54 E CA 2.413 58.815 56.400 0.003 0.000 0.832 54 E CB -0.402 29.294 29.700 -0.008 0.000 0.742 54 E HN 0.703 nan 8.360 nan 0.000 0.460 55 R N -0.083 120.437 120.500 0.034 0.000 2.064 55 R HA -0.026 4.314 4.340 0.000 0.000 0.228 55 R C 2.458 178.872 176.300 0.190 0.000 1.144 55 R CA 1.046 57.191 56.100 0.075 0.000 0.932 55 R CB -0.923 29.469 30.300 0.154 0.000 0.833 55 R HN 0.183 nan 8.270 nan 0.000 0.429 56 A N 2.254 125.193 122.820 0.198 0.000 1.909 56 A HA -0.292 4.028 4.320 0.000 0.000 0.221 56 A C 2.228 179.877 177.584 0.108 0.000 1.223 56 A CA 2.004 54.148 52.037 0.179 0.000 0.658 56 A CB -0.602 18.418 19.000 0.034 0.000 0.831 56 A HN 0.247 nan 8.150 nan 0.000 0.462 57 R N -1.923 118.591 120.500 0.024 0.000 2.115 57 R HA -0.238 4.102 4.340 0.000 0.000 0.239 57 R C 2.056 178.359 176.300 0.005 0.000 1.133 57 R CA 2.091 58.176 56.100 -0.025 0.000 0.935 57 R CB -1.439 28.850 30.300 -0.018 0.000 0.853 57 R HN 0.748 nan 8.270 nan 0.000 0.433 58 Y N 0.272 120.491 120.300 -0.134 0.000 2.014 58 Y HA -0.335 4.215 4.550 0.000 0.000 0.272 58 Y C 2.369 178.120 175.900 -0.248 0.000 1.164 58 Y CA 2.093 60.042 58.100 -0.252 0.000 1.114 58 Y CB -0.875 37.331 38.460 -0.422 0.000 0.961 58 Y HN 0.109 nan 8.280 nan 0.000 0.489 59 W N 0.241 121.695 121.300 0.257 0.000 2.321 59 W HA -0.261 4.399 4.660 0.000 0.000 0.306 59 W C 2.324 178.831 176.519 -0.019 0.000 1.217 59 W CA 1.607 59.029 57.345 0.128 0.000 1.257 59 W CB -0.652 28.882 29.460 0.124 0.000 1.145 59 W HN 0.122 nan 8.180 nan 0.000 0.509 60 L N 0.171 121.489 121.223 0.158 0.000 2.109 60 L HA -0.165 4.176 4.340 0.000 0.000 0.207 60 L C 2.591 179.446 176.870 -0.026 0.000 1.086 60 L CA 1.378 56.245 54.840 0.045 0.000 0.760 60 L CB -1.525 40.507 42.059 -0.046 0.000 0.910 60 L HN -0.018 nan 8.230 nan 0.000 0.437 61 S N 0.462 116.105 115.700 -0.095 0.000 2.520 61 S HA -0.095 4.375 4.470 0.000 0.000 0.249 61 S C 1.030 175.527 174.600 -0.171 0.000 0.983 61 S CA 0.954 59.060 58.200 -0.155 0.000 0.958 61 S CB -0.723 62.330 63.200 -0.245 0.000 0.750 61 S HN 0.357 nan 8.310 nan 0.000 0.527 62 V N -3.228 116.607 119.914 -0.131 0.000 2.793 62 V HA 0.745 4.865 4.120 0.000 0.000 0.361 62 V C 0.466 176.560 176.094 0.001 0.000 1.298 62 V CA -0.558 61.684 62.300 -0.096 0.000 1.343 62 V CB -0.553 31.166 31.823 -0.173 0.000 1.410 62 V HN 0.698 nan 8.190 nan 0.000 0.656 63 G N 0.710 109.518 108.800 0.013 0.000 2.905 63 G HA2 0.249 4.209 3.960 0.000 0.000 0.209 63 G HA3 0.249 4.209 3.960 0.000 0.000 0.209 63 G C 0.474 175.421 174.900 0.080 0.000 0.658 63 G CA 0.125 45.251 45.100 0.042 0.000 0.826 63 G HN 2.041 nan 8.290 nan 0.000 0.359 64 A N 3.494 126.363 122.820 0.083 0.000 2.664 64 A HA 0.491 4.811 4.320 0.000 0.000 0.222 64 A C 1.323 178.949 177.584 0.069 0.000 1.320 64 A CA 1.100 53.196 52.037 0.097 0.000 1.029 64 A CB -0.020 19.073 19.000 0.154 0.000 1.318 64 A HN 2.077 nan 8.150 nan 0.000 0.589 65 Q N 1.489 121.332 119.800 0.072 0.000 2.524 65 Q HA -0.137 4.203 4.340 0.000 0.000 0.241 65 Q C -2.233 173.805 176.000 0.062 0.000 1.234 65 Q CA 0.640 56.490 55.803 0.078 0.000 0.852 65 Q CB -1.218 27.558 28.738 0.063 0.000 0.965 65 Q HN 0.498 nan 8.270 nan 0.000 0.331 66 P HA 0.046 nan 4.420 nan 0.000 0.274 66 P C -0.220 177.105 177.300 0.041 0.000 1.260 66 P CA -0.290 62.837 63.100 0.046 0.000 0.793 66 P CB 0.474 32.207 31.700 0.055 0.000 1.048 67 T N 1.139 115.705 114.554 0.021 0.000 2.906 67 T HA -0.061 4.289 4.350 0.000 0.000 0.329 67 T C 1.274 175.981 174.700 0.012 0.000 1.091 67 T CA 0.224 62.330 62.100 0.010 0.000 1.127 67 T CB -0.201 68.666 68.868 -0.002 0.000 1.035 67 T HN 0.416 nan 8.240 nan 0.000 0.547 68 D N 1.233 121.633 120.400 0.001 0.000 2.092 68 D HA -0.131 4.509 4.640 0.000 0.000 0.193 68 D C 2.328 178.614 176.300 -0.023 0.000 0.994 68 D CA 1.854 55.848 54.000 -0.009 0.000 0.828 68 D CB -0.492 40.298 40.800 -0.017 0.000 0.963 68 D HN 0.709 nan 8.370 nan 0.000 0.450 69 T N 0.161 114.695 114.554 -0.033 0.000 2.788 69 T HA -0.066 4.284 4.350 0.000 0.000 0.268 69 T C 1.952 176.615 174.700 -0.061 0.000 1.044 69 T CA 1.762 63.827 62.100 -0.057 0.000 1.139 69 T CB -0.101 68.728 68.868 -0.065 0.000 0.867 69 T HN 0.101 nan 8.240 nan 0.000 0.454 70 A N 1.565 124.366 122.820 -0.032 0.000 1.898 70 A HA 0.035 4.355 4.320 0.000 0.000 0.216 70 A C 2.437 180.032 177.584 0.018 0.000 1.181 70 A CA 1.731 53.758 52.037 -0.017 0.000 0.620 70 A CB -0.875 18.125 19.000 0.000 0.000 0.819 70 A HN 0.611 nan 8.150 nan 0.000 0.442 71 R N -0.143 120.386 120.500 0.049 0.000 2.162 71 R HA -0.284 4.056 4.340 0.000 0.000 0.245 71 R C 2.491 178.854 176.300 0.105 0.000 1.129 71 R CA 2.384 58.561 56.100 0.127 0.000 0.940 71 R CB -0.426 29.919 30.300 0.074 0.000 0.875 71 R HN 0.622 nan 8.270 nan 0.000 0.437 72 R N 0.390 120.887 120.500 -0.006 0.000 2.097 72 R HA -0.156 4.184 4.340 0.000 0.000 0.236 72 R C 2.072 178.354 176.300 -0.030 0.000 1.135 72 R CA 1.921 57.992 56.100 -0.049 0.000 0.934 72 R CB -0.567 29.676 30.300 -0.095 0.000 0.846 72 R HN 0.315 nan 8.270 nan 0.000 0.431 73 L N 1.385 122.561 121.223 -0.079 0.000 2.661 73 L HA -0.159 4.181 4.340 0.000 0.000 0.236 73 L C 1.898 178.778 176.870 0.018 0.000 1.176 73 L CA 1.113 55.895 54.840 -0.097 0.000 0.836 73 L CB -0.538 41.415 42.059 -0.176 0.000 0.960 73 L HN 0.419 nan 8.230 nan 0.000 0.455 74 L N -1.533 119.748 121.223 0.096 0.000 2.356 74 L HA 0.003 4.343 4.340 0.000 0.000 0.193 74 L C 2.653 179.676 176.870 0.256 0.000 1.087 74 L CA 0.274 55.221 54.840 0.178 0.000 0.817 74 L CB -0.473 41.747 42.059 0.268 0.000 1.035 74 L HN 0.057 nan 8.230 nan 0.000 0.482 75 R N 0.791 121.480 120.500 0.315 0.000 2.094 75 R HA -0.272 4.068 4.340 0.000 0.000 0.239 75 R C 2.262 178.623 176.300 0.101 0.000 1.137 75 R CA 2.284 58.502 56.100 0.197 0.000 0.943 75 R CB -0.319 29.915 30.300 -0.111 0.000 0.850 75 R HN 0.336 nan 8.270 nan 0.000 0.433 76 Q N -0.436 119.392 119.800 0.047 0.000 2.439 76 Q HA -0.098 4.242 4.340 0.000 0.000 0.211 76 Q C 1.279 177.318 176.000 0.065 0.000 0.978 76 Q CA 1.368 57.193 55.803 0.037 0.000 0.897 76 Q CB 0.025 28.765 28.738 0.004 0.000 0.956 76 Q HN 0.503 nan 8.270 nan 0.000 0.483 77 A N -0.254 122.613 122.820 0.079 0.000 2.238 77 A HA 0.345 4.665 4.320 0.000 0.000 0.210 77 A C 1.272 178.895 177.584 0.065 0.000 1.179 77 A CA 0.573 52.653 52.037 0.072 0.000 0.827 77 A CB -0.172 18.867 19.000 0.065 0.000 0.856 77 A HN 0.583 nan 8.150 nan 0.000 0.488 78 G N -0.942 107.909 108.800 0.085 0.000 2.291 78 G HA2 -0.170 3.790 3.960 0.000 0.000 0.271 78 G HA3 -0.170 3.790 3.960 0.000 0.000 0.271 78 G C 0.545 175.497 174.900 0.087 0.000 1.099 78 G CA 0.285 45.432 45.100 0.079 0.000 0.919 78 G HN 0.489 nan 8.290 nan 0.000 0.496 79 V N -0.325 119.675 119.914 0.144 0.000 2.339 79 V HA 0.160 4.280 4.120 0.000 0.000 0.234 79 V C 2.426 178.560 176.094 0.067 0.000 1.053 79 V CA 2.132 64.474 62.300 0.070 0.000 1.042 79 V CB -0.856 30.973 31.823 0.009 0.000 0.678 79 V HN 0.325 nan 8.190 nan 0.000 0.475 80 F N 0.677 120.634 119.950 0.011 0.000 2.026 80 F HA -0.068 4.459 4.527 0.000 0.000 0.296 80 F C 1.546 177.350 175.800 0.007 0.000 1.133 80 F CA 1.038 59.044 58.000 0.010 0.000 1.188 80 F CB -0.845 38.158 39.000 0.006 0.000 0.968 80 F HN -0.000 nan 8.300 nan 0.000 0.476 81 R N 2.353 122.998 120.500 0.241 0.000 3.342 81 R HA -0.203 4.137 4.340 0.000 0.000 0.216 81 R C 0.904 177.254 176.300 0.083 0.000 0.720 81 R CA 0.481 56.653 56.100 0.119 0.000 0.995 81 R CB 0.157 30.508 30.300 0.086 0.000 0.982 81 R HN 0.471 nan 8.270 nan 0.000 0.358 82 Q N 4.243 124.081 119.800 0.064 0.000 2.220 82 Q HA -0.003 4.337 4.340 0.000 0.000 0.205 82 Q C 0.074 176.091 176.000 0.029 0.000 0.865 82 Q CA 0.104 55.932 55.803 0.043 0.000 0.960 82 Q CB 0.466 29.228 28.738 0.040 0.000 1.097 82 Q HN 0.776 nan 8.270 nan 0.000 0.493 83 E N 0.189 120.406 120.200 0.029 0.000 4.201 83 E HA -0.314 4.036 4.350 0.000 0.000 0.197 83 E C 0.294 176.904 176.600 0.016 0.000 1.283 83 E CA 2.416 58.828 56.400 0.020 0.000 2.240 83 E CB -1.628 28.082 29.700 0.017 0.000 1.878 83 E HN 0.672 nan 8.360 nan 0.000 0.315 84 A N 0.000 122.829 122.820 0.015 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