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 3f1g_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 V N 1.817 121.717 119.914 -0.024 0.000 2.811 2 V HA 0.554 4.674 4.120 0.000 0.000 0.302 2 V C -0.297 175.762 176.094 -0.058 0.000 1.063 2 V CA 0.423 62.690 62.300 -0.055 0.000 1.088 2 V CB 0.786 32.573 31.823 -0.060 0.000 0.982 2 V HN 0.854 nan 8.190 nan 0.000 0.485 3 K N 5.280 125.625 120.400 -0.092 0.000 2.522 3 K HA 0.616 4.936 4.320 0.000 0.000 0.275 3 K C -1.634 174.900 176.600 -0.111 0.000 1.006 3 K CA -0.839 55.404 56.287 -0.074 0.000 0.890 3 K CB 2.324 34.794 32.500 -0.050 0.000 1.475 3 K HN 0.604 nan 8.250 nan 0.000 0.441 4 I N 2.227 122.752 120.570 -0.075 0.000 2.447 4 I HA 0.505 4.675 4.170 0.000 0.000 0.287 4 I C -0.247 175.836 176.117 -0.056 0.000 1.023 4 I CA -0.781 60.471 61.300 -0.081 0.000 1.083 4 I CB 1.569 39.540 38.000 -0.048 0.000 1.245 4 I HN 0.602 nan 8.210 nan 0.000 0.434 5 R N 4.304 124.769 120.500 -0.059 0.000 2.762 5 R HA 0.598 4.938 4.340 0.000 0.000 0.271 5 R C -2.153 174.130 176.300 -0.027 0.000 1.038 5 R CA -0.986 55.085 56.100 -0.049 0.000 0.906 5 R CB 1.212 31.487 30.300 -0.042 0.000 1.259 5 R HN 0.297 nan 8.270 nan 0.000 0.457 6 L N 1.366 122.574 121.223 -0.025 0.000 2.290 6 L HA 0.568 4.908 4.340 0.000 0.000 0.284 6 L C -0.157 176.809 176.870 0.161 0.000 1.078 6 L CA 0.030 54.908 54.840 0.063 0.000 0.815 6 L CB 1.318 43.301 42.059 -0.126 0.000 1.162 6 L HN 0.798 nan 8.230 nan 0.000 0.435 7 A N 4.724 127.668 122.820 0.206 0.000 2.303 7 A HA 0.644 4.964 4.320 0.000 0.000 0.320 7 A C 0.030 177.587 177.584 -0.045 0.000 1.192 7 A CA -0.735 51.340 52.037 0.064 0.000 0.821 7 A CB 0.516 19.533 19.000 0.028 0.000 1.188 7 A HN 0.709 nan 8.150 nan 0.000 0.492 8 R N 1.757 122.116 120.500 -0.235 0.000 2.594 8 R HA 0.556 4.896 4.340 0.000 0.000 0.272 8 R C -1.146 174.691 176.300 -0.773 0.000 1.074 8 R CA 0.396 56.238 56.100 -0.430 0.000 1.105 8 R CB 0.267 30.361 30.300 -0.343 0.000 1.008 8 R HN 0.614 nan 8.270 nan 0.000 0.472 9 F N 0.680 120.574 119.950 -0.093 0.000 3.610 9 F HA 0.525 5.052 4.527 0.000 0.000 0.325 9 F C 0.808 176.574 175.800 -0.056 0.000 1.280 9 F CA 0.104 58.081 58.000 -0.038 0.000 0.963 9 F CB 0.003 39.005 39.000 0.004 0.000 1.642 9 F HN 0.822 nan 8.300 nan 0.000 0.513 10 G N 0.686 109.597 108.800 0.186 0.000 2.907 10 G HA2 -0.111 3.849 3.960 0.000 0.000 0.242 10 G HA3 -0.111 3.849 3.960 0.000 0.000 0.242 10 G C -0.381 174.536 174.900 0.030 0.000 1.448 10 G CA -0.364 44.761 45.100 0.042 0.000 0.911 10 G HN 0.631 nan 8.290 nan 0.000 0.553 11 S N -0.266 115.443 115.700 0.016 0.000 2.634 11 S HA 0.416 4.886 4.470 0.000 0.000 0.261 11 S C 0.921 175.522 174.600 0.002 0.000 1.271 11 S CA 0.067 58.272 58.200 0.010 0.000 0.985 11 S CB 1.030 64.239 63.200 0.014 0.000 0.968 11 S HN 0.847 nan 8.310 nan 0.000 0.568 12 K N 0.423 120.810 120.400 -0.022 0.000 2.436 12 K HA -0.057 4.263 4.320 0.000 0.000 0.275 12 K C -0.028 176.570 176.600 -0.004 0.000 0.999 12 K CA 0.164 56.398 56.287 -0.088 0.000 0.980 12 K CB 0.012 32.438 32.500 -0.123 0.000 0.919 12 K HN 0.743 nan 8.250 nan 0.000 0.484 13 H N 0.071 119.145 119.070 0.007 0.000 3.888 13 H HA -0.223 4.333 4.556 0.000 0.000 0.200 13 H C -0.455 174.884 175.328 0.018 0.000 0.974 13 H CA 1.561 57.615 56.048 0.010 0.000 1.220 13 H CB -1.079 28.688 29.762 0.009 0.000 1.120 13 H HN 0.705 nan 8.280 nan 0.000 0.335 14 N N 1.406 120.182 118.700 0.126 0.000 2.990 14 N HA 0.222 4.962 4.740 0.000 0.000 0.288 14 N C -2.891 172.717 175.510 0.163 0.000 1.624 14 N CA -1.741 51.389 53.050 0.133 0.000 0.961 14 N CB 0.747 39.311 38.487 0.128 0.000 1.259 14 N HN 0.057 nan 8.380 nan 0.000 0.489 15 P HA 0.216 nan 4.420 nan 0.000 0.275 15 P C -1.093 176.170 177.300 -0.063 0.000 1.227 15 P CA 0.191 63.266 63.100 -0.042 0.000 0.781 15 P CB 0.616 32.244 31.700 -0.119 0.000 0.906 16 H N 0.921 119.880 119.070 -0.185 0.000 2.934 16 H HA 0.402 4.959 4.556 0.000 0.000 0.340 16 H C -0.684 174.615 175.328 -0.048 0.000 1.008 16 H CA -0.165 55.844 56.048 -0.065 0.000 1.317 16 H CB 0.520 30.286 29.762 0.006 0.000 1.670 16 H HN 0.343 nan 8.280 nan 0.000 0.516 17 Y N 1.301 121.763 120.300 0.270 0.000 2.458 17 Y HA 0.529 5.079 4.550 0.000 0.000 0.322 17 Y C 0.554 176.676 175.900 0.371 0.000 1.259 17 Y CA -0.611 57.674 58.100 0.309 0.000 1.302 17 Y CB 1.255 39.905 38.460 0.317 0.000 1.314 17 Y HN 0.312 nan 8.280 nan 0.000 0.509 18 R N 1.584 122.391 120.500 0.513 0.000 2.539 18 R HA 0.364 4.704 4.340 0.000 0.000 0.295 18 R C -1.838 174.568 176.300 0.177 0.000 1.138 18 R CA -0.770 55.543 56.100 0.356 0.000 0.936 18 R CB 0.691 31.236 30.300 0.408 0.000 1.182 18 R HN 0.570 nan 8.270 nan 0.000 0.459 19 I N 3.843 124.485 120.570 0.120 0.000 2.598 19 I HA 0.078 4.248 4.170 0.000 0.000 0.284 19 I C 0.156 176.228 176.117 -0.076 0.000 1.140 19 I CA 0.671 61.980 61.300 0.016 0.000 1.420 19 I CB 1.064 39.064 38.000 -0.002 0.000 1.387 19 I HN 0.253 nan 8.210 nan 0.000 0.553 20 V N 7.075 126.921 119.914 -0.112 0.000 3.242 20 V HA 0.602 4.722 4.120 0.000 0.000 0.298 20 V C -1.277 174.707 176.094 -0.182 0.000 1.352 20 V CA -0.793 61.384 62.300 -0.205 0.000 1.052 20 V CB 2.717 34.297 31.823 -0.405 0.000 1.101 20 V HN 0.460 nan 8.190 nan 0.000 0.446 21 V N 2.048 121.812 119.914 -0.250 0.000 2.427 21 V HA 1.013 5.133 4.120 0.000 0.000 0.286 21 V C -0.115 175.840 176.094 -0.231 0.000 1.034 21 V CA 0.489 62.573 62.300 -0.359 0.000 0.893 21 V CB 0.729 32.044 31.823 -0.847 0.000 0.982 21 V HN 1.334 nan 8.190 nan 0.000 0.452 22 T N -0.124 114.324 114.554 -0.177 0.000 2.762 22 T HA 0.406 4.756 4.350 0.000 0.000 0.301 22 T C -1.080 173.565 174.700 -0.092 0.000 1.299 22 T CA -0.623 61.422 62.100 -0.092 0.000 1.005 22 T CB 1.799 70.664 68.868 -0.005 0.000 1.377 22 T HN 0.786 nan 8.240 nan 0.000 0.504 23 D N 0.215 120.582 120.400 -0.055 0.000 2.348 23 D HA 0.431 5.071 4.640 0.000 0.000 0.253 23 D C 1.508 177.793 176.300 -0.026 0.000 1.161 23 D CA 0.116 54.093 54.000 -0.039 0.000 0.876 23 D CB 1.539 42.325 40.800 -0.024 0.000 1.160 23 D HN 0.793 nan 8.370 nan 0.000 0.459 24 A N 5.158 127.963 122.820 -0.026 0.000 2.148 24 A HA -0.220 4.100 4.320 0.000 0.000 0.222 24 A C 1.884 179.461 177.584 -0.011 0.000 1.161 24 A CA 1.266 53.292 52.037 -0.019 0.000 0.662 24 A CB -0.222 18.768 19.000 -0.017 0.000 0.799 24 A HN 0.690 nan 8.150 nan 0.000 0.466 25 R N -1.112 119.382 120.500 -0.009 0.000 2.297 25 R HA 0.101 4.441 4.340 0.000 0.000 0.197 25 R C 0.312 176.610 176.300 -0.003 0.000 0.943 25 R CA -0.292 55.805 56.100 -0.005 0.000 1.038 25 R CB 0.038 30.335 30.300 -0.004 0.000 0.957 25 R HN 0.251 nan 8.270 nan 0.000 0.484 26 R N 2.641 123.140 120.500 -0.002 0.000 2.734 26 R HA 0.032 4.372 4.340 0.000 0.000 0.266 26 R C 0.447 176.750 176.300 0.005 0.000 1.044 26 R CA 0.447 56.549 56.100 0.004 0.000 1.128 26 R CB 0.399 30.707 30.300 0.013 0.000 1.010 26 R HN 0.123 nan 8.270 nan 0.000 0.461 27 K N 1.902 122.305 120.400 0.006 0.000 2.234 27 K HA -0.051 4.269 4.320 0.000 0.000 0.251 27 K C 1.316 177.918 176.600 0.004 0.000 1.011 27 K CA -0.245 56.044 56.287 0.002 0.000 0.889 27 K CB 0.567 33.067 32.500 -0.000 0.000 1.011 27 K HN 0.485 nan 8.250 nan 0.000 0.505 28 R N 0.845 121.343 120.500 -0.005 0.000 2.070 28 R HA -0.152 4.188 4.340 0.000 0.000 0.232 28 R C 0.196 176.486 176.300 -0.018 0.000 1.138 28 R CA 2.026 58.122 56.100 -0.008 0.000 0.936 28 R CB -0.030 30.263 30.300 -0.012 0.000 0.839 28 R HN 0.571 nan 8.270 nan 0.000 0.429 29 D N 0.411 120.780 120.400 -0.052 0.000 2.881 29 D HA 0.186 4.826 4.640 0.000 0.000 0.240 29 D C 0.042 176.349 176.300 0.012 0.000 1.249 29 D CA 0.193 54.137 54.000 -0.093 0.000 0.839 29 D CB 0.592 41.265 40.800 -0.212 0.000 1.042 29 D HN 0.407 nan 8.370 nan 0.000 0.475 30 G N -0.039 108.791 108.800 0.051 0.000 2.510 30 G HA2 0.132 4.092 3.960 0.000 0.000 0.280 30 G HA3 0.132 4.092 3.960 0.000 0.000 0.280 30 G C -0.103 174.847 174.900 0.082 0.000 1.386 30 G CA -0.743 44.389 45.100 0.054 0.000 1.047 30 G HN 0.120 nan 8.290 nan 0.000 0.527 31 K N 0.209 120.619 120.400 0.017 0.000 2.378 31 K HA 0.221 4.541 4.320 0.000 0.000 0.288 31 K C -0.755 175.837 176.600 -0.014 0.000 1.057 31 K CA -0.294 55.955 56.287 -0.064 0.000 0.971 31 K CB 0.070 32.529 32.500 -0.069 0.000 0.975 31 K HN 0.504 nan 8.250 nan 0.000 0.475 32 Y N 2.586 122.901 120.300 0.026 0.000 2.488 32 Y HA 0.340 4.890 4.550 0.000 0.000 0.325 32 Y C 0.777 176.662 175.900 -0.024 0.000 1.204 32 Y CA -1.321 56.776 58.100 -0.006 0.000 1.229 32 Y CB 0.572 39.041 38.460 0.016 0.000 1.274 32 Y HN 0.276 nan 8.280 nan 0.000 0.493 33 I N 0.134 120.794 120.570 0.151 0.000 3.030 33 I HA 0.116 4.286 4.170 0.000 0.000 0.270 33 I C 0.142 176.338 176.117 0.132 0.000 1.211 33 I CA 0.873 62.199 61.300 0.043 0.000 1.479 33 I CB -1.123 36.790 38.000 -0.145 0.000 1.105 33 I HN 0.914 nan 8.210 nan 0.000 0.447 34 E N 1.537 121.880 120.200 0.238 0.000 3.538 34 E HA 0.036 4.386 4.350 0.000 0.000 0.363 34 E C -0.779 175.892 176.600 0.119 0.000 1.052 34 E CA -0.429 56.121 56.400 0.251 0.000 0.848 34 E CB 1.053 30.912 29.700 0.266 0.000 1.255 34 E HN 0.134 nan 8.360 nan 0.000 0.483 35 K N 6.396 126.863 120.400 0.112 0.000 2.349 35 K HA 0.213 4.533 4.320 0.000 0.000 0.289 35 K C 0.687 177.277 176.600 -0.017 0.000 1.064 35 K CA -0.159 56.040 56.287 -0.147 0.000 0.947 35 K CB 0.171 32.593 32.500 -0.131 0.000 1.007 35 K HN 0.583 nan 8.250 nan 0.000 0.478 36 I N 0.767 121.313 120.570 -0.039 0.000 3.914 36 I HA 0.432 4.602 4.170 0.000 0.000 0.333 36 I C 0.264 176.346 176.117 -0.058 0.000 1.449 36 I CA -0.424 60.879 61.300 0.005 0.000 1.135 36 I CB 0.448 38.489 38.000 0.069 0.000 1.073 36 I HN 0.744 nan 8.210 nan 0.000 0.401 37 G N 1.083 109.829 108.800 -0.091 0.000 2.352 37 G HA2 0.254 4.214 3.960 0.000 0.000 0.302 37 G HA3 0.254 4.214 3.960 0.000 0.000 0.302 37 G C -1.666 173.181 174.900 -0.090 0.000 1.370 37 G CA -0.436 44.538 45.100 -0.210 0.000 0.918 37 G HN 0.334 nan 8.290 nan 0.000 0.610 38 Y N -1.845 118.500 120.300 0.074 0.000 2.662 38 Y HA 0.909 5.459 4.550 0.000 0.000 0.335 38 Y C -0.759 175.272 175.900 0.218 0.000 1.066 38 Y CA -2.916 55.270 58.100 0.142 0.000 1.116 38 Y CB 1.700 40.232 38.460 0.121 0.000 1.308 38 Y HN 1.329 nan 8.280 nan 0.000 0.502 39 Y N 0.859 121.418 120.300 0.431 0.000 2.264 39 Y HA 0.340 4.890 4.550 0.000 0.000 0.321 39 Y C -1.859 174.220 175.900 0.299 0.000 1.199 39 Y CA -1.271 57.020 58.100 0.319 0.000 1.175 39 Y CB 1.118 39.698 38.460 0.200 0.000 1.213 39 Y HN 0.818 nan 8.280 nan 0.000 0.414 40 D N 8.821 129.075 120.400 -0.243 0.000 2.336 40 D HA 0.257 4.897 4.640 0.000 0.000 0.249 40 D C -1.899 173.952 176.300 -0.749 0.000 1.213 40 D CA -2.383 51.346 54.000 -0.452 0.000 0.870 40 D CB 1.711 42.372 40.800 -0.232 0.000 1.076 40 D HN 0.409 nan 8.370 nan 0.000 0.483 41 P HA 0.004 nan 4.420 nan 0.000 0.247 41 P C 0.203 177.397 177.300 -0.176 0.000 1.225 41 P CA 0.386 63.205 63.100 -0.469 0.000 0.768 41 P CB 0.320 32.060 31.700 0.068 0.000 1.020 42 R N -0.875 119.493 120.500 -0.220 0.000 2.539 42 R HA 0.186 4.526 4.340 0.000 0.000 0.342 42 R C 0.138 176.326 176.300 -0.188 0.000 0.941 42 R CA -0.453 55.551 56.100 -0.160 0.000 1.146 42 R CB 0.206 30.434 30.300 -0.120 0.000 1.541 42 R HN -0.179 nan 8.270 nan 0.000 0.525 43 K N 0.441 120.730 120.400 -0.184 0.000 3.088 43 K HA -0.177 4.143 4.320 0.000 0.000 0.273 43 K C 0.962 177.499 176.600 -0.105 0.000 1.111 43 K CA 1.370 57.520 56.287 -0.227 0.000 0.803 43 K CB -2.290 29.805 32.500 -0.675 0.000 1.226 43 K HN 0.506 nan 8.250 nan 0.000 0.485 44 T N -3.142 111.379 114.554 -0.055 0.000 2.996 44 T HA -0.123 4.227 4.350 0.000 0.000 0.271 44 T C 0.857 175.572 174.700 0.024 0.000 1.126 44 T CA 1.285 63.375 62.100 -0.016 0.000 1.103 44 T CB -0.505 68.369 68.868 0.010 0.000 0.870 44 T HN 0.458 nan 8.240 nan 0.000 0.528 45 T N -2.099 112.494 114.554 0.066 0.000 2.838 45 T HA 0.566 4.916 4.350 0.000 0.000 0.292 45 T C -2.950 171.861 174.700 0.185 0.000 1.113 45 T CA -1.701 60.458 62.100 0.098 0.000 1.008 45 T CB 1.595 70.518 68.868 0.091 0.000 1.259 45 T HN -0.255 nan 8.240 nan 0.000 0.520 46 P HA 0.305 nan 4.420 nan 0.000 0.256 46 P C -0.360 177.107 177.300 0.279 0.000 1.335 46 P CA 0.280 63.532 63.100 0.253 0.000 0.808 46 P CB -0.083 31.708 31.700 0.152 0.000 1.305 47 D N -1.330 119.231 120.400 0.268 0.000 2.650 47 D HA 0.031 4.671 4.640 0.000 0.000 0.265 47 D C 1.003 177.437 176.300 0.223 0.000 1.339 47 D CA -0.256 53.861 54.000 0.195 0.000 0.816 47 D CB -0.383 40.505 40.800 0.148 0.000 1.091 47 D HN 0.305 nan 8.370 nan 0.000 0.483 48 W N 0.815 122.175 121.300 0.101 0.000 2.662 48 W HA 0.183 4.843 4.660 0.000 0.000 0.249 48 W C -0.356 176.276 176.519 0.189 0.000 1.251 48 W CA 0.075 57.451 57.345 0.052 0.000 1.277 48 W CB -0.659 28.787 29.460 -0.024 0.000 1.140 48 W HN -0.044 nan 8.180 nan 0.000 0.645 49 L N 0.478 121.638 121.223 -0.105 0.000 2.794 49 L HA 0.587 4.927 4.340 0.000 0.000 0.261 49 L C -1.191 175.584 176.870 -0.159 0.000 0.989 49 L CA -0.966 53.823 54.840 -0.084 0.000 0.900 49 L CB 1.784 43.613 42.059 -0.384 0.000 1.473 49 L HN -0.122 nan 8.230 nan 0.000 0.414 50 K N 2.639 122.873 120.400 -0.277 0.000 2.622 50 K HA 0.621 4.941 4.320 0.000 0.000 0.263 50 K C -2.501 173.890 176.600 -0.349 0.000 0.947 50 K CA -0.369 55.691 56.287 -0.378 0.000 0.885 50 K CB 1.741 33.873 32.500 -0.613 0.000 1.362 50 K HN 0.449 nan 8.250 nan 0.000 0.413 51 V N 3.149 122.930 119.914 -0.222 0.000 2.623 51 V HA 0.209 4.329 4.120 0.000 0.000 0.304 51 V C -0.328 175.700 176.094 -0.111 0.000 1.054 51 V CA -0.925 61.282 62.300 -0.155 0.000 0.882 51 V CB 1.719 33.480 31.823 -0.104 0.000 1.002 51 V HN 0.781 nan 8.190 nan 0.000 0.424 52 D N 3.785 124.135 120.400 -0.084 0.000 2.540 52 D HA -0.012 4.628 4.640 0.000 0.000 0.237 52 D C 1.416 177.698 176.300 -0.030 0.000 1.181 52 D CA 0.211 54.185 54.000 -0.044 0.000 1.119 52 D CB 1.065 41.859 40.800 -0.009 0.000 1.119 52 D HN 0.549 nan 8.370 nan 0.000 0.498 53 V N 1.115 121.000 119.914 -0.048 0.000 2.688 53 V HA -0.203 3.917 4.120 0.000 0.000 0.256 53 V C 1.898 177.966 176.094 -0.044 0.000 1.084 53 V CA 1.011 63.279 62.300 -0.053 0.000 1.103 53 V CB -0.309 31.479 31.823 -0.059 0.000 0.688 53 V HN 0.226 nan 8.190 nan 0.000 0.480 54 E N 1.489 121.668 120.200 -0.034 0.000 1.997 54 E HA -0.185 4.165 4.350 0.000 0.000 0.201 54 E C 2.451 179.042 176.600 -0.015 0.000 1.011 54 E CA 1.914 58.293 56.400 -0.035 0.000 0.847 54 E CB -0.480 29.195 29.700 -0.041 0.000 0.787 54 E HN 0.617 nan 8.360 nan 0.000 0.472 55 R N 0.637 121.142 120.500 0.009 0.000 2.105 55 R HA -0.099 4.241 4.340 0.000 0.000 0.239 55 R C 2.349 178.727 176.300 0.131 0.000 1.135 55 R CA 1.103 57.238 56.100 0.059 0.000 0.967 55 R CB -0.574 29.799 30.300 0.123 0.000 0.861 55 R HN 0.166 nan 8.270 nan 0.000 0.442 56 A N 1.697 124.580 122.820 0.104 0.000 1.873 56 A HA -0.205 4.115 4.320 0.000 0.000 0.218 56 A C 2.180 179.768 177.584 0.006 0.000 1.193 56 A CA 1.309 53.395 52.037 0.082 0.000 0.629 56 A CB -0.435 18.561 19.000 -0.005 0.000 0.826 56 A HN 0.112 nan 8.150 nan 0.000 0.447 57 R N -1.774 118.696 120.500 -0.049 0.000 2.127 57 R HA -0.172 4.168 4.340 0.000 0.000 0.238 57 R C 1.991 178.265 176.300 -0.043 0.000 1.134 57 R CA 1.792 57.838 56.100 -0.089 0.000 0.975 57 R CB -0.972 29.279 30.300 -0.083 0.000 0.865 57 R HN 0.785 nan 8.270 nan 0.000 0.447 58 Y N -0.480 119.724 120.300 -0.159 0.000 2.133 58 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 58 Y C 1.734 177.495 175.900 -0.232 0.000 1.134 58 Y CA 1.282 59.227 58.100 -0.259 0.000 1.133 58 Y CB -0.840 37.364 38.460 -0.426 0.000 0.987 58 Y HN -0.005 nan 8.280 nan 0.000 0.502 59 W N 0.507 121.611 121.300 -0.327 0.000 2.632 59 W HA -0.068 4.592 4.660 0.000 0.000 0.248 59 W C 1.639 177.992 176.519 -0.276 0.000 1.259 59 W CA 0.516 57.619 57.345 -0.404 0.000 1.288 59 W CB -0.087 29.270 29.460 -0.173 0.000 1.136 59 W HN 0.142 nan 8.180 nan 0.000 0.640 60 L N -1.282 119.911 121.223 -0.051 0.000 2.298 60 L HA -0.046 4.294 4.340 0.000 0.000 0.209 60 L C 2.627 179.446 176.870 -0.085 0.000 1.084 60 L CA 0.950 55.760 54.840 -0.049 0.000 0.816 60 L CB -1.050 40.961 42.059 -0.079 0.000 0.967 60 L HN -0.136 nan 8.230 nan 0.000 0.460 61 S N 0.848 116.458 115.700 -0.149 0.000 2.348 61 S HA -0.151 4.319 4.470 0.000 0.000 0.221 61 S C 1.910 176.432 174.600 -0.130 0.000 1.033 61 S CA 1.749 59.878 58.200 -0.118 0.000 1.010 61 S CB -0.350 62.806 63.200 -0.075 0.000 0.891 61 S HN 0.272 nan 8.310 nan 0.000 0.442 62 V N -0.729 119.027 119.914 -0.262 0.000 3.444 62 V HA 0.378 4.498 4.120 0.000 0.000 0.271 62 V C 1.246 177.308 176.094 -0.053 0.000 1.188 62 V CA 0.090 62.293 62.300 -0.161 0.000 1.168 62 V CB -2.038 29.636 31.823 -0.250 0.000 0.810 62 V HN 0.879 nan 8.190 nan 0.000 0.500 63 G N -0.298 108.473 108.800 -0.048 0.000 3.285 63 G HA2 0.415 4.375 3.960 0.000 0.000 0.685 63 G HA3 0.415 4.375 3.960 0.000 0.000 0.685 63 G C -0.365 174.550 174.900 0.024 0.000 0.938 63 G CA -0.195 44.903 45.100 -0.003 0.000 0.778 63 G HN 2.093 nan 8.290 nan 0.000 0.515 64 A N 3.428 126.265 122.820 0.028 0.000 2.483 64 A HA 0.606 4.926 4.320 0.000 0.000 0.298 64 A C -0.057 177.539 177.584 0.019 0.000 1.052 64 A CA -0.422 51.629 52.037 0.023 0.000 0.978 64 A CB 0.782 19.802 19.000 0.034 0.000 1.506 64 A HN 1.049 nan 8.150 nan 0.000 0.388 65 Q N 1.841 121.649 119.800 0.013 0.000 2.283 65 Q HA 0.222 4.562 4.340 0.000 0.000 0.301 65 Q C -2.441 173.565 176.000 0.010 0.000 1.063 65 Q CA -0.472 55.341 55.803 0.018 0.000 0.952 65 Q CB 0.228 28.971 28.738 0.008 0.000 1.166 65 Q HN 0.492 nan 8.270 nan 0.000 0.381 66 P HA 0.211 nan 4.420 nan 0.000 0.293 66 P C -0.632 176.666 177.300 -0.003 0.000 1.291 66 P CA -0.547 62.562 63.100 0.016 0.000 0.867 66 P CB 0.923 32.660 31.700 0.061 0.000 1.074 67 T N 0.622 115.161 114.554 -0.026 0.000 2.788 67 T HA -0.034 4.316 4.350 0.000 0.000 0.333 67 T C 1.158 175.830 174.700 -0.046 0.000 1.090 67 T CA 0.125 62.200 62.100 -0.041 0.000 1.094 67 T CB 0.090 68.920 68.868 -0.063 0.000 0.999 67 T HN 0.411 nan 8.240 nan 0.000 0.549 68 D N 0.780 121.148 120.400 -0.053 0.000 2.092 68 D HA -0.125 4.515 4.640 0.000 0.000 0.193 68 D C 2.347 178.599 176.300 -0.081 0.000 0.994 68 D CA 1.880 55.843 54.000 -0.062 0.000 0.828 68 D CB -0.529 40.237 40.800 -0.057 0.000 0.963 68 D HN 0.727 nan 8.370 nan 0.000 0.450 69 T N -0.486 114.007 114.554 -0.102 0.000 2.995 69 T HA 0.048 4.398 4.350 0.000 0.000 0.269 69 T C 1.814 176.412 174.700 -0.170 0.000 1.091 69 T CA 1.370 63.382 62.100 -0.147 0.000 1.128 69 T CB -0.042 68.716 68.868 -0.184 0.000 0.891 69 T HN 0.084 nan 8.240 nan 0.000 0.492 70 A N 2.048 124.796 122.820 -0.120 0.000 1.898 70 A HA 0.021 4.341 4.320 0.000 0.000 0.216 70 A C 2.544 180.107 177.584 -0.035 0.000 1.181 70 A CA 0.933 52.916 52.037 -0.089 0.000 0.620 70 A CB -0.545 18.425 19.000 -0.050 0.000 0.819 70 A HN 0.415 nan 8.150 nan 0.000 0.442 71 R N -0.380 120.111 120.500 -0.014 0.000 2.132 71 R HA -0.212 4.128 4.340 0.000 0.000 0.233 71 R C 2.467 178.755 176.300 -0.021 0.000 1.125 71 R CA 1.916 58.023 56.100 0.012 0.000 0.914 71 R CB -0.840 29.409 30.300 -0.085 0.000 0.845 71 R HN 0.707 nan 8.270 nan 0.000 0.431 72 R N 1.057 121.511 120.500 -0.077 0.000 2.134 72 R HA -0.187 4.153 4.340 0.000 0.000 0.248 72 R C 2.400 178.665 176.300 -0.058 0.000 1.143 72 R CA 1.953 58.008 56.100 -0.074 0.000 0.957 72 R CB -0.531 29.718 30.300 -0.086 0.000 0.867 72 R HN 0.237 nan 8.270 nan 0.000 0.441 73 L N 0.607 121.764 121.223 -0.110 0.000 2.056 73 L HA -0.173 4.167 4.340 0.000 0.000 0.207 73 L C 2.663 179.507 176.870 -0.042 0.000 1.078 73 L CA 1.106 55.867 54.840 -0.131 0.000 0.749 73 L CB -0.458 41.449 42.059 -0.254 0.000 0.901 73 L HN 0.285 nan 8.230 nan 0.000 0.433 74 L N -0.454 120.783 121.223 0.024 0.000 2.079 74 L HA -0.237 4.103 4.340 0.000 0.000 0.210 74 L C 2.848 179.819 176.870 0.170 0.000 1.081 74 L CA 1.302 56.203 54.840 0.101 0.000 0.752 74 L CB -0.460 41.727 42.059 0.213 0.000 0.896 74 L HN 0.256 nan 8.230 nan 0.000 0.433 75 R N -0.370 120.243 120.500 0.187 0.000 2.090 75 R HA -0.128 4.212 4.340 0.000 0.000 0.228 75 R C 2.319 178.663 176.300 0.073 0.000 1.110 75 R CA 0.995 57.192 56.100 0.162 0.000 0.973 75 R CB 0.008 30.321 30.300 0.021 0.000 0.869 75 R HN 0.424 nan 8.270 nan 0.000 0.440 76 Q N -0.579 119.239 119.800 0.030 0.000 2.124 76 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 76 Q C 1.720 177.708 176.000 -0.020 0.000 0.977 76 Q CA 1.557 57.366 55.803 0.011 0.000 0.850 76 Q CB 0.037 28.777 28.738 0.004 0.000 0.901 76 Q HN 0.364 nan 8.270 nan 0.000 0.429 77 A N 0.371 123.169 122.820 -0.036 0.000 2.238 77 A HA 0.283 4.603 4.320 0.000 0.000 0.208 77 A C 0.872 178.447 177.584 -0.014 0.000 1.177 77 A CA 0.643 52.648 52.037 -0.054 0.000 0.804 77 A CB -0.416 18.536 19.000 -0.081 0.000 0.823 77 A HN 0.364 nan 8.150 nan 0.000 0.482 78 G N -1.622 107.197 108.800 0.032 0.000 3.265 78 G HA2 -0.022 3.938 3.960 0.000 0.000 0.488 78 G HA3 -0.022 3.938 3.960 0.000 0.000 0.488 78 G C 0.179 175.101 174.900 0.037 0.000 0.742 78 G CA 0.034 45.172 45.100 0.064 0.000 0.841 78 G HN 0.818 nan 8.290 nan 0.000 0.457 79 V N 2.718 122.675 119.914 0.070 0.000 3.161 79 V HA 0.171 4.291 4.120 0.000 0.000 0.228 79 V C 2.040 178.038 176.094 -0.160 0.000 1.415 79 V CA 1.335 63.559 62.300 -0.128 0.000 1.285 79 V CB -0.453 31.156 31.823 -0.357 0.000 1.100 79 V HN 0.646 nan 8.190 nan 0.000 0.478 80 F N 1.175 121.118 119.950 -0.012 0.000 2.502 80 F HA 0.211 4.738 4.527 0.000 0.000 0.298 80 F C 1.394 177.190 175.800 -0.008 0.000 1.111 80 F CA 0.248 58.243 58.000 -0.009 0.000 1.445 80 F CB -0.404 38.589 39.000 -0.011 0.000 1.081 80 F HN -0.034 nan 8.300 nan 0.000 0.558 81 R N 1.931 122.534 120.500 0.172 0.000 2.679 81 R HA 0.011 4.351 4.340 0.000 0.000 0.268 81 R C 1.156 177.487 176.300 0.052 0.000 1.044 81 R CA 0.592 56.749 56.100 0.094 0.000 1.105 81 R CB 0.452 30.794 30.300 0.070 0.000 0.989 81 R HN 0.313 nan 8.270 nan 0.000 0.447 82 Q N 1.163 120.987 119.800 0.040 0.000 1.897 82 Q HA 0.057 4.397 4.340 0.000 0.000 0.200 82 Q C -0.510 175.501 176.000 0.018 0.000 0.677 82 Q CA -0.142 55.675 55.803 0.023 0.000 0.808 82 Q CB 0.246 28.997 28.738 0.023 0.000 1.229 82 Q HN 0.622 nan 8.270 nan 0.000 0.421 83 E N 0.000 120.213 120.200 0.021 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.409 56.400 0.016 0.000 0.976 83 E CB 0.000 29.708 29.700 0.013 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440