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 1dm0_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.690 174.700 -0.017 0.000 0.000 1 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 1 T CB 0.000 68.864 68.868 -0.008 0.000 0.000 2 P HA 0.244 nan 4.420 nan 0.000 0.268 2 P C -0.507 176.771 177.300 -0.036 0.000 1.208 2 P CA -0.257 62.830 63.100 -0.023 0.000 0.777 2 P CB 0.410 32.099 31.700 -0.018 0.000 0.875 3 D N 0.288 120.664 120.400 -0.041 0.000 2.414 3 D HA 0.020 4.663 4.640 0.006 0.000 0.242 3 D C 0.851 177.114 176.300 -0.062 0.000 1.129 3 D CA -0.084 53.880 54.000 -0.059 0.000 0.885 3 D CB 0.385 41.152 40.800 -0.055 0.000 1.198 3 D HN 0.352 nan 8.370 nan 0.000 0.437 4 c N 2.278 120.825 118.600 -0.088 0.000 2.426 4 c HA 0.482 5.056 4.570 0.006 0.000 0.436 4 c C 0.134 174.166 174.090 -0.098 0.000 1.380 4 c CA 0.107 56.384 56.329 -0.086 0.000 2.446 4 c CB 0.435 42.886 42.510 -0.100 0.000 2.794 4 c HN 0.435 nan 8.230 nan 0.000 0.559 5 V N 1.142 120.977 119.914 -0.132 0.000 3.077 5 V HA 0.638 4.761 4.120 0.006 0.000 0.299 5 V C -1.503 174.508 176.094 -0.138 0.000 1.276 5 V CA 0.179 62.405 62.300 -0.124 0.000 0.993 5 V CB 2.110 33.854 31.823 -0.132 0.000 1.076 5 V HN 0.439 nan 8.190 nan 0.000 0.434 6 T N 4.389 118.879 114.554 -0.107 0.000 2.991 6 T HA 0.917 5.271 4.350 0.006 0.000 0.303 6 T C -0.172 174.481 174.700 -0.078 0.000 1.015 6 T CA 0.138 62.180 62.100 -0.098 0.000 1.007 6 T CB 1.227 70.049 68.868 -0.076 0.000 1.034 6 T HN 1.649 nan 8.240 nan 0.000 0.446 7 G N 2.096 110.850 108.800 -0.077 0.000 2.325 7 G HA2 0.454 4.417 3.960 0.006 0.000 0.295 7 G HA3 0.454 4.417 3.960 0.006 0.000 0.295 7 G C -1.855 173.015 174.900 -0.050 0.000 1.274 7 G CA -0.903 44.163 45.100 -0.057 0.000 0.857 7 G HN 0.619 nan 8.290 nan 0.000 0.499 8 K N -0.598 119.781 120.400 -0.035 0.000 2.098 8 K HA 0.587 4.911 4.320 0.006 0.000 0.257 8 K C -0.079 176.502 176.600 -0.031 0.000 0.999 8 K CA -0.576 55.700 56.287 -0.019 0.000 0.924 8 K CB 1.960 34.458 32.500 -0.003 0.000 1.028 8 K HN 0.217 nan 8.250 nan 0.000 0.466 9 V N 3.082 122.990 119.914 -0.009 0.000 2.415 9 V HA -0.034 4.090 4.120 0.006 0.000 0.267 9 V C 1.352 177.430 176.094 -0.027 0.000 1.042 9 V CA 0.456 62.744 62.300 -0.021 0.000 1.000 9 V CB 0.677 32.522 31.823 0.037 0.000 1.015 9 V HN 0.844 nan 8.190 nan 0.000 0.478 10 E N 3.868 124.010 120.200 -0.097 0.000 2.072 10 E HA -0.044 4.310 4.350 0.006 0.000 0.190 10 E C -0.220 176.392 176.600 0.020 0.000 0.982 10 E CA 1.149 57.504 56.400 -0.075 0.000 0.803 10 E CB 0.345 29.956 29.700 -0.149 0.000 0.755 10 E HN 0.830 nan 8.360 nan 0.000 0.453 11 Y N -2.544 117.768 120.300 0.019 0.000 2.702 11 Y HA 0.395 4.947 4.550 0.002 0.000 0.336 11 Y C -0.963 174.942 175.900 0.008 0.000 1.203 11 Y CA -1.303 56.806 58.100 0.014 0.000 1.072 11 Y CB 0.650 39.108 38.460 -0.003 0.000 1.327 11 Y HN -0.163 nan 8.280 nan 0.000 0.456 12 T N -0.290 114.428 114.554 0.273 0.000 2.908 12 T HA 0.854 5.208 4.350 0.006 0.000 0.290 12 T C -1.363 173.294 174.700 -0.072 0.000 1.034 12 T CA -1.013 61.123 62.100 0.061 0.000 1.010 12 T CB 2.240 71.148 68.868 0.067 0.000 1.068 12 T HN 0.970 nan 8.240 nan 0.000 0.481 13 K N 0.827 121.020 120.400 -0.345 0.000 2.513 13 K HA 0.511 4.834 4.320 0.006 0.000 0.251 13 K C -1.786 174.551 176.600 -0.440 0.000 0.939 13 K CA -1.083 55.025 56.287 -0.299 0.000 0.793 13 K CB 1.563 33.996 32.500 -0.111 0.000 1.241 13 K HN 0.627 nan 8.250 nan 0.000 0.431 14 Y N 2.771 122.850 120.300 -0.367 0.000 2.335 14 Y HA 0.239 4.794 4.550 0.008 0.000 0.331 14 Y C -0.367 175.458 175.900 -0.126 0.000 1.094 14 Y CA 0.047 58.037 58.100 -0.184 0.000 1.253 14 Y CB 0.800 39.230 38.460 -0.050 0.000 1.203 14 Y HN 0.668 nan 8.280 nan 0.000 0.508 15 N N 3.610 122.167 118.700 -0.239 0.000 2.458 15 N HA 0.004 4.747 4.740 0.006 0.000 0.271 15 N C 0.479 175.909 175.510 -0.134 0.000 1.210 15 N CA -0.330 52.621 53.050 -0.165 0.000 0.978 15 N CB 0.842 39.197 38.487 -0.220 0.000 1.206 15 N HN 0.770 nan 8.380 nan 0.000 0.536 16 D N 0.243 120.607 120.400 -0.059 0.000 2.219 16 D HA -0.139 4.504 4.640 0.006 0.000 0.205 16 D C 0.062 176.338 176.300 -0.041 0.000 0.970 16 D CA 0.924 54.918 54.000 -0.009 0.000 0.851 16 D CB 0.009 40.804 40.800 -0.007 0.000 0.943 16 D HN 0.588 nan 8.370 nan 0.000 0.488 17 D N -0.774 119.563 120.400 -0.106 0.000 2.352 17 D HA -0.010 4.633 4.640 0.006 0.000 0.236 17 D C 0.123 176.362 176.300 -0.102 0.000 1.148 17 D CA -0.070 53.883 54.000 -0.079 0.000 0.844 17 D CB -0.083 40.664 40.800 -0.089 0.000 0.933 17 D HN -0.079 nan 8.370 nan 0.000 0.507 18 D N -0.743 119.499 120.400 -0.264 0.000 3.006 18 D HA -0.203 4.441 4.640 0.006 0.000 0.208 18 D C 0.182 176.168 176.300 -0.523 0.000 1.116 18 D CA 1.682 55.375 54.000 -0.512 0.000 0.998 18 D CB -2.051 38.665 40.800 -0.141 0.000 1.124 18 D HN 0.603 nan 8.370 nan 0.000 0.413 19 T N -2.346 112.030 114.554 -0.295 0.000 2.849 19 T HA 0.518 4.871 4.350 0.006 0.000 0.284 19 T C -0.024 174.609 174.700 -0.111 0.000 1.004 19 T CA -0.764 61.281 62.100 -0.092 0.000 1.021 19 T CB 1.627 70.490 68.868 -0.010 0.000 1.013 19 T HN 0.083 nan 8.240 nan 0.000 0.527 20 F N 0.479 120.384 119.950 -0.076 0.000 2.493 20 F HA 0.505 5.032 4.527 -0.000 0.000 0.329 20 F C -0.044 175.840 175.800 0.140 0.000 1.126 20 F CA -0.488 57.499 58.000 -0.021 0.000 0.937 20 F CB 1.991 40.988 39.000 -0.005 0.000 1.146 20 F HN 0.684 nan 8.300 nan 0.000 0.442 21 T N 5.190 119.721 114.554 -0.040 0.000 2.867 21 T HA 0.592 4.946 4.350 0.006 0.000 0.282 21 T C -1.045 173.703 174.700 0.079 0.000 1.000 21 T CA -0.455 61.721 62.100 0.126 0.000 1.042 21 T CB 1.635 70.553 68.868 0.083 0.000 0.973 21 T HN 0.340 nan 8.240 nan 0.000 0.465 22 V N 3.316 123.341 119.914 0.184 0.000 2.604 22 V HA 0.578 4.701 4.120 0.006 0.000 0.305 22 V C -0.420 175.610 176.094 -0.107 0.000 1.043 22 V CA -0.863 61.482 62.300 0.075 0.000 0.888 22 V CB 2.039 33.941 31.823 0.132 0.000 0.995 22 V HN 0.727 nan 8.190 nan 0.000 0.429 23 K N 4.542 124.737 120.400 -0.343 0.000 2.414 23 K HA 0.567 4.891 4.320 0.006 0.000 0.251 23 K C -1.559 174.853 176.600 -0.314 0.000 1.037 23 K CA -0.174 55.840 56.287 -0.455 0.000 0.980 23 K CB 1.174 33.057 32.500 -1.028 0.000 1.280 23 K HN 0.356 nan 8.250 nan 0.000 0.451 24 V N 4.608 124.396 119.914 -0.211 0.000 2.357 24 V HA 0.733 4.857 4.120 0.006 0.000 0.284 24 V C 0.741 176.755 176.094 -0.135 0.000 1.018 24 V CA 0.443 62.644 62.300 -0.165 0.000 0.841 24 V CB 0.467 32.182 31.823 -0.180 0.000 0.991 24 V HN 1.046 nan 8.190 nan 0.000 0.437 25 G N 5.602 114.340 108.800 -0.103 0.000 2.512 25 G HA2 -0.221 3.743 3.960 0.006 0.000 0.240 25 G HA3 -0.221 3.743 3.960 0.006 0.000 0.240 25 G C 0.256 175.117 174.900 -0.066 0.000 1.246 25 G CA 0.302 45.356 45.100 -0.077 0.000 0.919 25 G HN 0.805 nan 8.290 nan 0.000 0.577 26 D N 0.733 121.104 120.400 -0.047 0.000 2.347 26 D HA 0.110 4.754 4.640 0.006 0.000 0.213 26 D C 0.866 177.149 176.300 -0.029 0.000 0.985 26 D CA 0.749 54.732 54.000 -0.027 0.000 0.879 26 D CB 0.029 40.822 40.800 -0.013 0.000 0.919 26 D HN 0.498 nan 8.370 nan 0.000 0.526 27 K N 0.943 121.311 120.400 -0.053 0.000 2.270 27 K HA 0.218 4.541 4.320 0.006 0.000 0.276 27 K C -0.103 176.455 176.600 -0.070 0.000 1.023 27 K CA -0.127 56.126 56.287 -0.055 0.000 0.955 27 K CB 1.567 34.017 32.500 -0.083 0.000 0.975 27 K HN 0.144 nan 8.250 nan 0.000 0.471 28 E N 3.983 124.169 120.200 -0.023 0.000 2.593 28 E HA 0.195 4.549 4.350 0.006 0.000 0.232 28 E C -0.948 175.690 176.600 0.064 0.000 1.026 28 E CA -0.223 56.180 56.400 0.005 0.000 0.772 28 E CB 0.311 30.044 29.700 0.055 0.000 1.310 28 E HN 0.379 nan 8.360 nan 0.000 0.413 29 L N 2.826 124.083 121.223 0.056 0.000 2.347 29 L HA 0.687 5.031 4.340 0.006 0.000 0.268 29 L C -0.193 176.888 176.870 0.351 0.000 1.019 29 L CA -0.994 53.927 54.840 0.134 0.000 0.806 29 L CB 0.723 42.780 42.059 -0.003 0.000 1.339 29 L HN 0.383 nan 8.230 nan 0.000 0.463 30 F N -2.418 117.729 119.950 0.328 0.000 2.711 30 F HA 0.787 5.316 4.527 0.004 0.000 0.313 30 F C -0.812 174.939 175.800 -0.081 0.000 1.141 30 F CA -0.669 57.461 58.000 0.216 0.000 0.941 30 F CB 1.876 40.921 39.000 0.075 0.000 1.349 30 F HN 0.335 nan 8.300 nan 0.000 0.464 31 T N 0.713 115.173 114.554 -0.158 0.000 2.933 31 T HA 0.314 4.667 4.350 0.006 0.000 0.305 31 T C -0.370 174.370 174.700 0.066 0.000 1.092 31 T CA -0.442 61.378 62.100 -0.466 0.000 1.008 31 T CB 1.139 69.457 68.868 -0.917 0.000 1.102 31 T HN 0.911 nan 8.240 nan 0.000 0.469 32 N N 2.660 121.396 118.700 0.061 0.000 2.236 32 N HA 0.034 4.778 4.740 0.006 0.000 0.196 32 N C -0.195 175.471 175.510 0.260 0.000 1.114 32 N CA -0.529 52.659 53.050 0.230 0.000 0.859 32 N CB 0.341 38.961 38.487 0.221 0.000 0.982 32 N HN 0.246 nan 8.380 nan 0.000 0.493 33 R N 0.919 121.489 120.500 0.117 0.000 2.296 33 R HA 0.043 4.386 4.340 0.006 0.000 0.323 33 R C 0.296 176.766 176.300 0.283 0.000 1.067 33 R CA -0.488 55.695 56.100 0.138 0.000 0.946 33 R CB -0.113 30.192 30.300 0.009 0.000 0.991 33 R HN 0.265 nan 8.270 nan 0.000 0.448 34 W N 1.917 123.198 121.300 -0.031 0.000 2.519 34 W HA -0.046 4.620 4.660 0.010 0.000 0.266 34 W C 1.169 177.662 176.519 -0.043 0.000 1.253 34 W CA 0.381 57.713 57.345 -0.021 0.000 1.274 34 W CB -0.652 28.812 29.460 0.007 0.000 1.114 34 W HN 0.648 nan 8.180 nan 0.000 0.596 35 N N 0.177 118.978 118.700 0.169 0.000 2.331 35 N HA -0.087 4.656 4.740 0.006 0.000 0.180 35 N C 1.543 177.067 175.510 0.023 0.000 1.019 35 N CA 0.886 53.983 53.050 0.077 0.000 0.881 35 N CB -0.661 37.866 38.487 0.066 0.000 0.972 35 N HN 0.079 nan 8.380 nan 0.000 0.435 36 L N 0.501 121.730 121.223 0.011 0.000 2.554 36 L HA 0.027 4.370 4.340 0.006 0.000 0.226 36 L C 2.087 178.870 176.870 -0.144 0.000 1.137 36 L CA 0.354 55.203 54.840 0.015 0.000 0.863 36 L CB -0.144 41.951 42.059 0.059 0.000 0.985 36 L HN 0.249 nan 8.230 nan 0.000 0.451 37 Q N -0.324 119.300 119.800 -0.293 0.000 2.061 37 Q HA -0.190 4.154 4.340 0.006 0.000 0.204 37 Q C 2.340 178.045 176.000 -0.491 0.000 0.984 37 Q CA 2.220 57.606 55.803 -0.695 0.000 0.846 37 Q CB 0.040 28.444 28.738 -0.557 0.000 0.902 37 Q HN 0.540 nan 8.270 nan 0.000 0.421 38 S N 0.818 116.388 115.700 -0.216 0.000 2.362 38 S HA -0.029 4.444 4.470 0.006 0.000 0.221 38 S C 2.021 176.571 174.600 -0.084 0.000 1.032 38 S CA 0.501 58.632 58.200 -0.115 0.000 0.973 38 S CB -0.394 62.762 63.200 -0.072 0.000 0.849 38 S HN 0.251 nan 8.310 nan 0.000 0.465 39 L N 1.092 122.265 121.223 -0.084 0.000 2.034 39 L HA -0.199 4.145 4.340 0.006 0.000 0.217 39 L C 2.381 179.271 176.870 0.032 0.000 1.077 39 L CA 1.559 56.335 54.840 -0.106 0.000 0.769 39 L CB -0.867 41.158 42.059 -0.055 0.000 0.890 39 L HN 0.313 nan 8.230 nan 0.000 0.435 40 L N -1.185 120.116 121.223 0.131 0.000 2.179 40 L HA -0.163 4.181 4.340 0.006 0.000 0.208 40 L C 2.399 179.388 176.870 0.199 0.000 1.096 40 L CA 0.455 55.443 54.840 0.246 0.000 0.779 40 L CB -0.239 41.993 42.059 0.288 0.000 0.922 40 L HN 0.210 nan 8.230 nan 0.000 0.443 41 L N -1.470 119.832 121.223 0.131 0.000 2.270 41 L HA -0.003 4.341 4.340 0.006 0.000 0.210 41 L C 2.451 179.378 176.870 0.095 0.000 1.104 41 L CA 1.107 56.046 54.840 0.166 0.000 0.804 41 L CB -0.088 42.085 42.059 0.191 0.000 0.937 41 L HN 0.024 nan 8.230 nan 0.000 0.450 42 S N -0.218 115.509 115.700 0.045 0.000 2.402 42 S HA -0.035 4.438 4.470 0.006 0.000 0.229 42 S C 1.877 176.494 174.600 0.030 0.000 1.021 42 S CA 0.976 59.184 58.200 0.013 0.000 0.974 42 S CB -0.309 62.868 63.200 -0.040 0.000 0.800 42 S HN 0.603 nan 8.310 nan 0.000 0.484 43 A N 0.427 123.287 122.820 0.068 0.000 2.235 43 A HA 0.058 4.381 4.320 0.006 0.000 0.208 43 A C 1.802 179.456 177.584 0.117 0.000 1.172 43 A CA 0.650 52.760 52.037 0.122 0.000 0.786 43 A CB -0.226 18.953 19.000 0.299 0.000 0.804 43 A HN 0.565 nan 8.150 nan 0.000 0.479 44 Q N -1.004 118.858 119.800 0.103 0.000 2.422 44 Q HA 0.214 4.558 4.340 0.006 0.000 0.255 44 Q C 1.342 177.385 176.000 0.072 0.000 0.864 44 Q CA 0.146 56.006 55.803 0.095 0.000 0.968 44 Q CB 0.150 28.962 28.738 0.124 0.000 1.130 44 Q HN 0.584 nan 8.270 nan 0.000 0.556 45 I N 1.430 122.038 120.570 0.064 0.000 2.928 45 I HA -0.087 4.087 4.170 0.006 0.000 0.266 45 I C 1.592 177.731 176.117 0.036 0.000 1.234 45 I CA 1.449 62.778 61.300 0.047 0.000 1.483 45 I CB 0.349 38.373 38.000 0.040 0.000 1.097 45 I HN 0.233 nan 8.210 nan 0.000 0.455 46 T N -2.693 111.883 114.554 0.037 0.000 3.228 46 T HA 0.351 4.705 4.350 0.006 0.000 0.278 46 T C 1.322 176.041 174.700 0.033 0.000 1.014 46 T CA 0.221 62.339 62.100 0.029 0.000 0.904 46 T CB 0.384 69.263 68.868 0.018 0.000 1.110 46 T HN 0.441 nan 8.240 nan 0.000 0.541 47 G N 2.241 111.064 108.800 0.038 0.000 2.196 47 G HA2 -0.317 3.647 3.960 0.006 0.000 0.268 47 G HA3 -0.317 3.647 3.960 0.006 0.000 0.268 47 G C 0.214 175.138 174.900 0.040 0.000 0.975 47 G CA 0.667 45.788 45.100 0.035 0.000 0.648 47 G HN 0.667 nan 8.290 nan 0.000 0.538 48 M N 0.828 120.461 119.600 0.056 0.000 2.252 48 M HA 0.295 4.779 4.480 0.006 0.000 0.321 48 M C 0.701 177.035 176.300 0.058 0.000 1.070 48 M CA 0.785 56.127 55.300 0.071 0.000 1.143 48 M CB 0.185 32.858 32.600 0.121 0.000 1.498 48 M HN 0.078 nan 8.290 nan 0.000 0.445 49 T N 2.250 116.830 114.554 0.043 0.000 2.837 49 T HA 0.539 4.892 4.350 0.006 0.000 0.285 49 T C -0.371 174.327 174.700 -0.005 0.000 0.984 49 T CA -0.809 61.296 62.100 0.010 0.000 1.049 49 T CB 1.059 69.927 68.868 0.001 0.000 0.947 49 T HN 0.570 nan 8.240 nan 0.000 0.472 50 V N 1.191 121.073 119.914 -0.054 0.000 2.960 50 V HA 0.911 5.035 4.120 0.006 0.000 0.315 50 V C -0.537 175.460 176.094 -0.162 0.000 1.087 50 V CA -0.619 61.602 62.300 -0.133 0.000 0.982 50 V CB 2.339 34.047 31.823 -0.192 0.000 1.039 50 V HN 0.774 nan 8.190 nan 0.000 0.437 51 T N 4.525 118.953 114.554 -0.210 0.000 2.890 51 T HA 0.620 4.973 4.350 0.006 0.000 0.295 51 T C -0.562 173.996 174.700 -0.236 0.000 0.993 51 T CA 0.050 62.040 62.100 -0.184 0.000 0.979 51 T CB 0.782 69.574 68.868 -0.127 0.000 0.967 51 T HN 0.660 nan 8.240 nan 0.000 0.441 52 I N 4.016 124.425 120.570 -0.268 0.000 2.312 52 I HA 0.335 4.509 4.170 0.006 0.000 0.290 52 I C 0.110 176.094 176.117 -0.221 0.000 1.008 52 I CA -0.605 60.487 61.300 -0.347 0.000 1.226 52 I CB 0.968 38.618 38.000 -0.584 0.000 1.371 52 I HN 0.325 nan 8.210 nan 0.000 0.468 53 K N 4.846 125.165 120.400 -0.135 0.000 2.213 53 K HA 0.730 5.053 4.320 0.006 0.000 0.270 53 K C -0.362 176.217 176.600 -0.034 0.000 1.002 53 K CA -0.652 55.590 56.287 -0.075 0.000 0.868 53 K CB 2.018 34.490 32.500 -0.047 0.000 1.093 53 K HN 0.521 nan 8.250 nan 0.000 0.454 54 T N 0.464 114.993 114.554 -0.042 0.000 2.775 54 T HA 0.192 4.545 4.350 0.006 0.000 0.320 54 T C -0.423 174.260 174.700 -0.027 0.000 1.597 54 T CA -0.689 61.398 62.100 -0.022 0.000 1.022 54 T CB 1.188 70.042 68.868 -0.023 0.000 1.485 54 T HN 0.523 nan 8.240 nan 0.000 0.494 55 N N 1.025 119.717 118.700 -0.013 0.000 2.387 55 N HA 0.170 4.913 4.740 0.006 0.000 0.176 55 N C 1.052 176.577 175.510 0.024 0.000 1.022 55 N CA 0.774 53.829 53.050 0.007 0.000 0.883 55 N CB -0.105 38.392 38.487 0.017 0.000 1.019 55 N HN 0.746 nan 8.380 nan 0.000 0.435 56 A N 1.154 123.969 122.820 -0.009 0.000 3.052 56 A HA 0.095 4.418 4.320 0.006 0.000 0.266 56 A C 0.387 177.834 177.584 -0.229 0.000 1.855 56 A CA -0.153 51.851 52.037 -0.055 0.000 1.473 56 A CB -1.242 17.684 19.000 -0.124 0.000 1.038 56 A HN 0.360 nan 8.150 nan 0.000 0.619 57 c N 4.308 122.889 118.600 -0.031 0.000 2.183 57 c HA 0.670 5.243 4.570 0.006 0.000 0.409 57 c C 0.064 174.158 174.090 0.006 0.000 1.022 57 c CA -0.215 56.074 56.329 -0.066 0.000 1.367 57 c CB -2.385 40.115 42.510 -0.016 0.000 1.650 57 c HN 0.944 nan 8.230 nan 0.000 0.499 58 H N 0.942 120.018 119.070 0.010 0.000 2.876 58 H HA 0.423 4.983 4.556 0.007 0.000 0.284 58 H C -0.810 174.540 175.328 0.036 0.000 1.445 58 H CA -0.894 55.164 56.048 0.017 0.000 1.141 58 H CB -0.355 29.421 29.762 0.022 0.000 1.816 58 H HN 0.191 nan 8.280 nan 0.000 0.511 59 N N -0.121 118.708 118.700 0.215 0.000 2.412 59 N HA 0.340 5.083 4.740 0.006 0.000 0.254 59 N C 1.366 177.012 175.510 0.228 0.000 1.232 59 N CA 2.208 55.353 53.050 0.159 0.000 0.880 59 N CB 0.537 39.107 38.487 0.138 0.000 1.076 59 N HN 1.123 nan 8.380 nan 0.000 0.458 60 G N 0.385 109.285 108.800 0.165 0.000 2.179 60 G HA2 -0.201 3.763 3.960 0.006 0.000 0.260 60 G HA3 -0.201 3.763 3.960 0.006 0.000 0.260 60 G C 0.505 175.562 174.900 0.261 0.000 0.977 60 G CA 0.158 45.394 45.100 0.226 0.000 0.641 60 G HN 0.871 nan 8.290 nan 0.000 0.533 61 G N 0.017 108.795 108.800 -0.037 0.000 2.444 61 G HA2 0.698 4.662 3.960 0.006 0.000 0.268 61 G HA3 0.698 4.662 3.960 0.006 0.000 0.268 61 G C 0.498 175.292 174.900 -0.176 0.000 1.203 61 G CA 0.455 45.419 45.100 -0.227 0.000 0.835 61 G HN 1.148 nan 8.290 nan 0.000 0.543 62 G N -0.761 107.848 108.800 -0.318 0.000 2.461 62 G HA2 0.737 4.701 3.960 0.006 0.000 0.329 62 G HA3 0.737 4.701 3.960 0.006 0.000 0.329 62 G C -0.976 173.728 174.900 -0.328 0.000 1.170 62 G CA -0.696 43.915 45.100 -0.815 0.000 0.935 62 G HN 1.020 nan 8.290 nan 0.000 0.492 63 F N -1.446 118.213 119.950 -0.486 0.000 2.631 63 F HA 0.714 5.243 4.527 0.004 0.000 0.308 63 F C 0.118 175.807 175.800 -0.184 0.000 1.097 63 F CA -1.099 56.744 58.000 -0.261 0.000 0.952 63 F CB 1.862 40.736 39.000 -0.210 0.000 1.307 63 F HN 0.253 nan 8.300 nan 0.000 0.450 64 S N -0.099 115.581 115.700 -0.034 0.000 2.687 64 S HA 0.230 4.703 4.470 0.006 0.000 0.247 64 S C -0.439 174.195 174.600 0.057 0.000 1.050 64 S CA -0.216 57.932 58.200 -0.087 0.000 1.063 64 S CB 0.122 63.281 63.200 -0.068 0.000 1.039 64 S HN 0.682 nan 8.310 nan 0.000 0.580 65 E N 1.496 121.793 120.200 0.163 0.000 2.199 65 E HA 0.605 4.958 4.350 0.006 0.000 0.265 65 E C -1.395 175.242 176.600 0.061 0.000 0.882 65 E CA -0.421 56.031 56.400 0.087 0.000 0.759 65 E CB 2.235 31.955 29.700 0.035 0.000 1.148 65 E HN -0.025 nan 8.360 nan 0.000 0.412 66 V N 3.652 123.546 119.914 -0.033 0.000 3.049 66 V HA 0.505 4.629 4.120 0.006 0.000 0.309 66 V C -0.567 175.325 176.094 -0.336 0.000 1.148 66 V CA -0.835 61.328 62.300 -0.229 0.000 0.990 66 V CB 2.271 33.886 31.823 -0.348 0.000 1.039 66 V HN 0.595 nan 8.190 nan 0.000 0.430 67 I N 2.649 122.984 120.570 -0.391 0.000 2.410 67 I HA 0.466 4.639 4.170 0.006 0.000 0.286 67 I C -1.378 174.562 176.117 -0.296 0.000 1.009 67 I CA -0.158 60.991 61.300 -0.252 0.000 1.111 67 I CB 1.615 39.545 38.000 -0.117 0.000 1.262 67 I HN 0.427 nan 8.210 nan 0.000 0.443 68 F N 5.868 125.820 119.950 0.003 0.000 2.410 68 F HA 0.612 5.144 4.527 0.007 0.000 0.349 68 F C 0.530 176.330 175.800 -0.000 0.000 1.117 68 F CA -0.345 57.656 58.000 0.003 0.000 1.104 68 F CB 1.182 40.187 39.000 0.009 0.000 1.122 68 F HN 0.427 nan 8.300 nan 0.000 0.483 69 R N 0.000 120.589 120.500 0.148 0.000 2.786 69 R HA 0.000 4.344 4.340 0.006 0.000 0.208 69 R CA 0.000 56.150 56.100 0.083 0.000 0.921 69 R CB 0.000 30.323 30.300 0.037 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535