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 2sni_1_I DATA FIRST_RESID 20 DATA SEQUENCE LKTEWPELVG KSVEEAKKVI LQDKPEAQII VLPVGTIVTM EYRIDRVRLF DATA SEQUENCE VDKLDNIAEV PRVG 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.819 176.870 -0.085 0.000 1.165 20 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 20 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 21 K N 1.094 121.420 120.400 -0.124 0.000 2.273 21 K HA 0.606 4.931 4.320 0.009 0.000 0.287 21 K C 1.069 177.403 176.600 -0.444 0.000 1.089 21 K CA 0.797 56.900 56.287 -0.307 0.000 0.909 21 K CB 0.739 33.035 32.500 -0.342 0.000 1.123 21 K HN 0.493 nan 8.250 nan 0.000 0.473 22 T N 0.328 114.621 114.554 -0.436 0.000 3.044 22 T HA 0.128 4.483 4.350 0.009 0.000 0.260 22 T C -0.278 174.181 174.700 -0.401 0.000 1.019 22 T CA -0.342 61.570 62.100 -0.314 0.000 0.921 22 T CB -0.225 68.602 68.868 -0.067 0.000 1.053 22 T HN 0.672 nan 8.240 nan 0.000 0.533 23 E N -0.144 119.634 120.200 -0.704 0.000 2.390 23 E HA 0.436 4.791 4.350 0.009 0.000 0.277 23 E C -1.594 174.672 176.600 -0.557 0.000 0.939 23 E CA -1.241 54.950 56.400 -0.348 0.000 0.769 23 E CB 1.242 30.898 29.700 -0.073 0.000 1.251 23 E HN 0.251 nan 8.360 nan 0.000 0.450 24 W N 2.145 123.461 121.300 0.027 0.000 2.104 24 W HA 0.207 4.870 4.660 0.004 0.000 0.291 24 W C -2.289 174.244 176.519 0.023 0.000 0.936 24 W CA -1.685 55.673 57.345 0.022 0.000 1.856 24 W CB 1.219 30.691 29.460 0.020 0.000 2.036 24 W HN 0.557 nan 8.180 nan 0.000 0.393 25 P HA -0.259 nan 4.420 nan 0.000 0.216 25 P C 1.583 178.943 177.300 0.101 0.000 1.150 25 P CA 2.043 65.201 63.100 0.096 0.000 0.837 25 P CB 0.149 31.874 31.700 0.042 0.000 0.786 26 E N 0.625 120.890 120.200 0.108 0.000 2.267 26 E HA -0.156 4.199 4.350 0.009 0.000 0.197 26 E C 1.930 178.590 176.600 0.100 0.000 0.998 26 E CA 0.969 57.425 56.400 0.094 0.000 0.830 26 E CB -1.189 28.569 29.700 0.096 0.000 0.751 26 E HN 0.331 nan 8.360 nan 0.000 0.491 27 L N 1.202 122.504 121.223 0.132 0.000 2.446 27 L HA 0.074 4.419 4.340 0.009 0.000 0.219 27 L C 0.728 177.641 176.870 0.071 0.000 1.116 27 L CA -0.174 54.724 54.840 0.096 0.000 0.844 27 L CB 0.263 42.383 42.059 0.102 0.000 0.970 27 L HN -0.125 nan 8.230 nan 0.000 0.457 28 V N 1.114 121.075 119.914 0.079 0.000 2.644 28 V HA 0.099 4.224 4.120 0.009 0.000 0.305 28 V C 1.443 177.565 176.094 0.046 0.000 1.053 28 V CA 1.293 63.631 62.300 0.063 0.000 1.186 28 V CB 0.146 32.006 31.823 0.062 0.000 0.895 28 V HN 0.646 nan 8.190 nan 0.000 0.490 29 G N 3.628 112.451 108.800 0.038 0.000 2.241 29 G HA2 -0.225 3.741 3.960 0.009 0.000 0.244 29 G HA3 -0.225 3.741 3.960 0.009 0.000 0.244 29 G C 0.315 175.228 174.900 0.022 0.000 0.998 29 G CA 0.175 45.292 45.100 0.028 0.000 0.621 29 G HN 0.609 nan 8.290 nan 0.000 0.519 30 K N 1.800 122.213 120.400 0.023 0.000 2.219 30 K HA 0.583 4.908 4.320 0.009 0.000 0.258 30 K C 1.177 177.779 176.600 0.004 0.000 1.008 30 K CA 0.236 56.531 56.287 0.013 0.000 0.928 30 K CB 0.884 33.391 32.500 0.013 0.000 0.983 30 K HN 0.635 nan 8.250 nan 0.000 0.484 31 S N -0.114 115.584 115.700 -0.003 0.000 2.614 31 S HA 0.100 4.575 4.470 0.009 0.000 0.265 31 S C 1.375 175.962 174.600 -0.023 0.000 1.303 31 S CA -0.641 57.553 58.200 -0.010 0.000 1.000 31 S CB 0.895 64.088 63.200 -0.011 0.000 0.935 31 S HN 0.200 nan 8.310 nan 0.000 0.551 32 V N 2.182 122.078 119.914 -0.029 0.000 2.252 32 V HA -0.192 3.933 4.120 0.009 0.000 0.249 32 V C 2.811 178.873 176.094 -0.054 0.000 1.056 32 V CA 2.344 64.617 62.300 -0.046 0.000 1.022 32 V CB -1.184 30.610 31.823 -0.049 0.000 0.641 32 V HN 0.967 nan 8.190 nan 0.000 0.445 33 E N 0.831 121.005 120.200 -0.043 0.000 2.085 33 E HA -0.264 4.091 4.350 0.009 0.000 0.194 33 E C 1.896 178.470 176.600 -0.044 0.000 0.994 33 E CA 1.762 58.137 56.400 -0.042 0.000 0.801 33 E CB -0.684 28.997 29.700 -0.032 0.000 0.743 33 E HN 0.793 nan 8.360 nan 0.000 0.453 34 E N 1.523 121.702 120.200 -0.035 0.000 2.047 34 E HA -0.073 4.282 4.350 0.009 0.000 0.191 34 E C 2.232 178.804 176.600 -0.047 0.000 0.987 34 E CA 1.087 57.469 56.400 -0.030 0.000 0.799 34 E CB -0.301 29.390 29.700 -0.015 0.000 0.752 34 E HN 0.307 nan 8.360 nan 0.000 0.449 35 A N 2.272 125.056 122.820 -0.060 0.000 1.873 35 A HA -0.271 4.054 4.320 0.009 0.000 0.218 35 A C 2.081 179.571 177.584 -0.157 0.000 1.193 35 A CA 1.921 53.898 52.037 -0.100 0.000 0.629 35 A CB -0.499 18.442 19.000 -0.097 0.000 0.826 35 A HN 0.074 nan 8.150 nan 0.000 0.447 36 K N -0.328 119.990 120.400 -0.136 0.000 2.113 36 K HA -0.211 4.114 4.320 0.009 0.000 0.208 36 K C 2.073 178.596 176.600 -0.129 0.000 1.047 36 K CA 2.009 58.208 56.287 -0.146 0.000 0.928 36 K CB -0.173 32.262 32.500 -0.108 0.000 0.716 36 K HN 0.481 nan 8.250 nan 0.000 0.446 37 K N 0.196 120.542 120.400 -0.089 0.000 2.057 37 K HA -0.084 4.241 4.320 0.009 0.000 0.206 37 K C 2.017 178.585 176.600 -0.054 0.000 1.050 37 K CA 1.061 57.312 56.287 -0.060 0.000 0.935 37 K CB -0.110 32.369 32.500 -0.035 0.000 0.715 37 K HN -0.088 nan 8.250 nan 0.000 0.439 38 V N 1.566 121.444 119.914 -0.061 0.000 2.295 38 V HA -0.245 3.881 4.120 0.009 0.000 0.246 38 V C 2.125 178.185 176.094 -0.058 0.000 1.049 38 V CA 1.673 63.962 62.300 -0.018 0.000 1.024 38 V CB -0.442 31.393 31.823 0.020 0.000 0.648 38 V HN 0.244 nan 8.190 nan 0.000 0.447 39 I N -0.245 120.157 120.570 -0.280 0.000 2.099 39 I HA -0.290 3.886 4.170 0.009 0.000 0.239 39 I C 2.364 178.383 176.117 -0.163 0.000 1.066 39 I CA 1.773 62.784 61.300 -0.482 0.000 1.324 39 I CB -0.481 37.039 38.000 -0.801 0.000 1.037 39 I HN 0.228 nan 8.210 nan 0.000 0.401 40 L N 0.130 121.274 121.223 -0.132 0.000 2.187 40 L HA -0.270 4.075 4.340 0.009 0.000 0.213 40 L C 2.650 179.518 176.870 -0.003 0.000 1.100 40 L CA 1.351 56.155 54.840 -0.060 0.000 0.765 40 L CB -0.654 41.366 42.059 -0.066 0.000 0.904 40 L HN 0.459 nan 8.230 nan 0.000 0.437 41 Q N -0.047 119.762 119.800 0.014 0.000 2.083 41 Q HA -0.190 4.156 4.340 0.009 0.000 0.198 41 Q C 1.549 177.605 176.000 0.093 0.000 0.969 41 Q CA 1.501 57.332 55.803 0.047 0.000 0.838 41 Q CB 0.222 28.988 28.738 0.047 0.000 0.900 41 Q HN 0.499 nan 8.270 nan 0.000 0.436 42 D N 0.161 120.660 120.400 0.166 0.000 2.183 42 D HA -0.025 4.620 4.640 0.009 0.000 0.205 42 D C 0.426 176.862 176.300 0.226 0.000 0.962 42 D CA 0.970 55.121 54.000 0.251 0.000 0.849 42 D CB 0.304 41.419 40.800 0.525 0.000 0.978 42 D HN 0.044 nan 8.370 nan 0.000 0.488 43 K N 0.462 120.985 120.400 0.205 0.000 2.814 43 K HA 0.196 4.521 4.320 0.009 0.000 0.205 43 K C -2.321 174.316 176.600 0.063 0.000 1.093 43 K CA -1.490 54.891 56.287 0.158 0.000 1.035 43 K CB 2.055 34.708 32.500 0.255 0.000 1.220 43 K HN -0.300 nan 8.250 nan 0.000 0.576 44 P HA -0.219 nan 4.420 nan 0.000 0.218 44 P C 0.693 177.995 177.300 0.003 0.000 1.146 44 P CA 1.105 64.215 63.100 0.016 0.000 0.813 44 P CB 0.241 31.952 31.700 0.019 0.000 0.778 45 E N -0.435 119.772 120.200 0.012 0.000 2.489 45 E HA 0.096 4.451 4.350 0.009 0.000 0.193 45 E C 0.463 177.056 176.600 -0.011 0.000 1.057 45 E CA -0.135 56.266 56.400 0.001 0.000 0.866 45 E CB -0.601 29.105 29.700 0.010 0.000 0.916 45 E HN 0.013 nan 8.360 nan 0.000 0.500 46 A N 1.802 124.611 122.820 -0.018 0.000 2.540 46 A HA 0.043 4.368 4.320 0.009 0.000 0.239 46 A C 0.116 177.661 177.584 -0.064 0.000 1.061 46 A CA 0.047 52.057 52.037 -0.045 0.000 0.758 46 A CB 0.226 19.173 19.000 -0.087 0.000 0.991 46 A HN 0.142 nan 8.150 nan 0.000 0.502 47 Q N 2.194 121.953 119.800 -0.069 0.000 2.462 47 Q HA 0.402 4.747 4.340 0.009 0.000 0.247 47 Q C -0.713 175.230 176.000 -0.095 0.000 1.044 47 Q CA 0.119 55.879 55.803 -0.073 0.000 0.803 47 Q CB 1.006 29.709 28.738 -0.059 0.000 1.190 47 Q HN 0.678 nan 8.270 nan 0.000 0.507 48 I N 2.641 123.146 120.570 -0.109 0.000 2.428 48 I HA 0.326 4.501 4.170 0.009 0.000 0.289 48 I C 0.261 176.303 176.117 -0.124 0.000 1.019 48 I CA -0.315 60.905 61.300 -0.133 0.000 1.351 48 I CB 0.941 38.849 38.000 -0.154 0.000 1.412 48 I HN 0.366 nan 8.210 nan 0.000 0.513 49 I N 6.795 127.276 120.570 -0.148 0.000 2.569 49 I HA 0.373 4.548 4.170 0.009 0.000 0.290 49 I C -1.138 174.852 176.117 -0.210 0.000 1.088 49 I CA -0.610 60.598 61.300 -0.154 0.000 1.047 49 I CB 2.086 40.003 38.000 -0.138 0.000 1.237 49 I HN 0.143 nan 8.210 nan 0.000 0.421 50 V N 7.947 127.752 119.914 -0.181 0.000 2.394 50 V HA 0.539 4.664 4.120 0.009 0.000 0.282 50 V C 0.004 175.977 176.094 -0.202 0.000 1.031 50 V CA -0.406 61.775 62.300 -0.197 0.000 0.881 50 V CB 1.585 33.330 31.823 -0.130 0.000 0.982 50 V HN 0.513 nan 8.190 nan 0.000 0.451 51 L N 5.990 127.043 121.223 -0.283 0.000 2.350 51 L HA 0.610 4.955 4.340 0.009 0.000 0.260 51 L C -2.602 174.223 176.870 -0.076 0.000 1.015 51 L CA -2.128 52.586 54.840 -0.209 0.000 0.821 51 L CB 3.124 44.959 42.059 -0.372 0.000 1.370 51 L HN 0.384 nan 8.230 nan 0.000 0.416 52 P HA 0.054 nan 4.420 nan 0.000 0.271 52 P C -0.264 177.170 177.300 0.224 0.000 1.216 52 P CA -0.025 63.131 63.100 0.093 0.000 0.771 52 P CB 1.196 32.934 31.700 0.064 0.000 0.864 53 V N 3.119 123.151 119.914 0.197 0.000 3.096 53 V HA 0.318 4.444 4.120 0.009 0.000 0.306 53 V C 1.443 177.601 176.094 0.108 0.000 1.088 53 V CA 1.588 64.010 62.300 0.203 0.000 1.129 53 V CB -0.160 31.741 31.823 0.130 0.000 1.014 53 V HN 1.006 nan 8.190 nan 0.000 0.486 54 G N 3.308 112.126 108.800 0.030 0.000 2.198 54 G HA2 -0.204 3.761 3.960 0.009 0.000 0.257 54 G HA3 -0.204 3.761 3.960 0.009 0.000 0.257 54 G C 0.124 175.034 174.900 0.016 0.000 1.042 54 G CA 0.537 45.636 45.100 -0.003 0.000 0.791 54 G HN 1.573 nan 8.290 nan 0.000 0.502 55 T N -1.871 112.709 114.554 0.044 0.000 2.940 55 T HA 0.782 5.137 4.350 0.009 0.000 0.288 55 T C 0.306 175.033 174.700 0.045 0.000 1.033 55 T CA -1.200 60.944 62.100 0.074 0.000 1.033 55 T CB 2.413 71.370 68.868 0.147 0.000 1.079 55 T HN 0.291 nan 8.240 nan 0.000 0.496 56 I N 2.586 123.186 120.570 0.049 0.000 2.396 56 I HA 0.500 4.675 4.170 0.009 0.000 0.292 56 I C 0.450 176.613 176.117 0.078 0.000 0.999 56 I CA -0.625 60.700 61.300 0.040 0.000 1.310 56 I CB 1.298 39.314 38.000 0.027 0.000 1.404 56 I HN 0.770 nan 8.210 nan 0.000 0.496 57 V N 2.032 121.997 119.914 0.084 0.000 3.141 57 V HA 0.651 4.776 4.120 0.009 0.000 0.312 57 V C 0.146 176.287 176.094 0.077 0.000 1.157 57 V CA -0.866 61.498 62.300 0.107 0.000 1.041 57 V CB 1.467 33.405 31.823 0.191 0.000 1.071 57 V HN 0.841 nan 8.190 nan 0.000 0.441 58 T N 0.143 114.738 114.554 0.070 0.000 2.932 58 T HA 0.275 4.630 4.350 0.009 0.000 0.312 58 T C 0.424 175.165 174.700 0.069 0.000 1.071 58 T CA -0.258 61.877 62.100 0.057 0.000 1.128 58 T CB 0.482 69.377 68.868 0.045 0.000 0.984 58 T HN 0.656 nan 8.240 nan 0.000 0.549 59 M N 2.151 121.789 119.600 0.063 0.000 2.738 59 M HA 0.205 4.690 4.480 0.009 0.000 0.295 59 M C 0.574 176.927 176.300 0.089 0.000 1.266 59 M CA -0.363 54.983 55.300 0.075 0.000 0.985 59 M CB -0.817 31.818 32.600 0.058 0.000 1.365 59 M HN 0.836 nan 8.290 nan 0.000 0.492 60 E N 0.310 120.561 120.200 0.086 0.000 2.277 60 E HA 0.113 4.468 4.350 0.009 0.000 0.274 60 E C -1.651 175.035 176.600 0.145 0.000 1.022 60 E CA -0.421 56.038 56.400 0.099 0.000 0.853 60 E CB 1.454 31.193 29.700 0.065 0.000 1.086 60 E HN 0.296 nan 8.360 nan 0.000 0.397 61 Y N 2.657 122.973 120.300 0.027 0.000 2.342 61 Y HA 0.397 4.950 4.550 0.005 0.000 0.338 61 Y C -0.491 175.426 175.900 0.028 0.000 0.965 61 Y CA -0.741 57.378 58.100 0.031 0.000 1.159 61 Y CB 1.035 39.512 38.460 0.029 0.000 1.157 61 Y HN 0.436 nan 8.280 nan 0.000 0.486 62 R N 7.368 127.658 120.500 -0.350 0.000 2.337 62 R HA 0.293 4.638 4.340 0.009 0.000 0.319 62 R C 0.945 176.971 176.300 -0.456 0.000 0.954 62 R CA -0.417 55.520 56.100 -0.271 0.000 0.840 62 R CB 1.205 31.421 30.300 -0.141 0.000 1.164 62 R HN 0.919 nan 8.270 nan 0.000 0.472 63 I N 1.638 122.009 120.570 -0.332 0.000 2.423 63 I HA -0.261 3.914 4.170 0.009 0.000 0.254 63 I C 0.323 176.367 176.117 -0.121 0.000 1.151 63 I CA 1.581 62.742 61.300 -0.232 0.000 1.421 63 I CB 0.352 38.350 38.000 -0.003 0.000 1.079 63 I HN 0.631 nan 8.210 nan 0.000 0.431 64 D N 0.026 120.370 120.400 -0.094 0.000 2.398 64 D HA 0.075 4.720 4.640 0.009 0.000 0.210 64 D C 0.666 176.932 176.300 -0.058 0.000 1.094 64 D CA 0.032 54.004 54.000 -0.046 0.000 0.839 64 D CB 0.130 40.914 40.800 -0.026 0.000 0.963 64 D HN 0.261 nan 8.370 nan 0.000 0.506 65 R N 0.893 121.337 120.500 -0.093 0.000 2.410 65 R HA 0.398 4.743 4.340 0.009 0.000 0.288 65 R C -1.017 175.242 176.300 -0.068 0.000 1.051 65 R CA -0.202 55.846 56.100 -0.088 0.000 1.021 65 R CB 1.002 31.242 30.300 -0.100 0.000 1.032 65 R HN -0.288 nan 8.270 nan 0.000 0.481 66 V N 5.182 125.045 119.914 -0.084 0.000 2.419 66 V HA 0.365 4.490 4.120 0.009 0.000 0.287 66 V C -0.391 175.630 176.094 -0.122 0.000 1.017 66 V CA -0.817 61.432 62.300 -0.086 0.000 0.844 66 V CB 1.379 33.096 31.823 -0.177 0.000 1.011 66 V HN 0.804 nan 8.190 nan 0.000 0.429 67 R N 4.379 124.825 120.500 -0.089 0.000 2.308 67 R HA 0.649 4.995 4.340 0.009 0.000 0.305 67 R C -0.896 175.246 176.300 -0.264 0.000 1.053 67 R CA -0.256 55.704 56.100 -0.233 0.000 0.957 67 R CB 0.965 31.117 30.300 -0.246 0.000 1.022 67 R HN 0.603 nan 8.270 nan 0.000 0.461 68 L N 4.777 125.771 121.223 -0.382 0.000 2.298 68 L HA 0.429 4.774 4.340 0.009 0.000 0.284 68 L C -0.840 175.786 176.870 -0.407 0.000 1.013 68 L CA -0.562 54.127 54.840 -0.253 0.000 0.824 68 L CB 0.815 42.769 42.059 -0.174 0.000 1.221 68 L HN 0.458 nan 8.230 nan 0.000 0.418 69 F N 3.427 123.373 119.950 -0.007 0.000 2.405 69 F HA 0.474 5.006 4.527 0.008 0.000 0.355 69 F C 0.440 176.238 175.800 -0.003 0.000 1.121 69 F CA -0.782 57.217 58.000 -0.002 0.000 1.112 69 F CB 1.531 40.536 39.000 0.007 0.000 1.126 69 F HN 0.171 nan 8.300 nan 0.000 0.481 70 V N -0.172 119.804 119.914 0.104 0.000 2.919 70 V HA 0.721 4.846 4.120 0.009 0.000 0.316 70 V C -0.608 175.525 176.094 0.066 0.000 1.077 70 V CA -0.986 61.352 62.300 0.063 0.000 0.977 70 V CB 1.813 33.643 31.823 0.011 0.000 1.039 70 V HN 0.639 nan 8.190 nan 0.000 0.441 71 D N 1.901 122.329 120.400 0.047 0.000 2.478 71 D HA 0.300 4.945 4.640 0.009 0.000 0.269 71 D C 0.770 177.084 176.300 0.024 0.000 1.232 71 D CA -0.715 53.307 54.000 0.037 0.000 1.059 71 D CB 0.503 41.322 40.800 0.031 0.000 1.104 71 D HN 0.505 nan 8.370 nan 0.000 0.566 72 K N -0.597 119.815 120.400 0.020 0.000 2.442 72 K HA -0.041 4.284 4.320 0.009 0.000 0.199 72 K C 1.030 177.635 176.600 0.009 0.000 1.044 72 K CA 0.470 56.765 56.287 0.013 0.000 0.941 72 K CB -0.164 32.343 32.500 0.012 0.000 0.759 72 K HN 0.328 nan 8.250 nan 0.000 0.472 73 L N 0.640 121.869 121.223 0.010 0.000 2.616 73 L HA 0.074 4.419 4.340 0.009 0.000 0.229 73 L C -0.310 176.562 176.870 0.003 0.000 1.110 73 L CA 0.690 55.534 54.840 0.006 0.000 0.884 73 L CB -0.716 41.348 42.059 0.008 0.000 1.115 73 L HN 0.154 nan 8.230 nan 0.000 0.481 74 D N 0.512 120.915 120.400 0.004 0.000 2.947 74 D HA -0.156 4.489 4.640 0.009 0.000 0.224 74 D C 0.063 176.362 176.300 -0.002 0.000 1.132 74 D CA 0.477 54.475 54.000 -0.003 0.000 0.801 74 D CB -0.932 39.862 40.800 -0.010 0.000 1.097 74 D HN 0.291 nan 8.370 nan 0.000 0.431 75 N N 0.478 119.182 118.700 0.008 0.000 2.417 75 N HA 0.305 5.050 4.740 0.009 0.000 0.300 75 N C 0.579 176.104 175.510 0.024 0.000 1.102 75 N CA -0.621 52.436 53.050 0.012 0.000 0.886 75 N CB 0.980 39.476 38.487 0.015 0.000 1.203 75 N HN -0.017 nan 8.380 nan 0.000 0.496 76 I N 1.440 122.025 120.570 0.025 0.000 2.741 76 I HA -0.053 4.122 4.170 0.009 0.000 0.288 76 I C 1.405 177.561 176.117 0.064 0.000 1.192 76 I CA 0.243 61.571 61.300 0.047 0.000 1.426 76 I CB -0.389 37.638 38.000 0.045 0.000 1.367 76 I HN 0.615 nan 8.210 nan 0.000 0.563 77 A N 6.499 129.374 122.820 0.091 0.000 2.252 77 A HA 0.207 4.532 4.320 0.009 0.000 0.213 77 A C 0.636 178.266 177.584 0.077 0.000 1.188 77 A CA 0.194 52.279 52.037 0.080 0.000 0.863 77 A CB 0.246 19.295 19.000 0.082 0.000 0.893 77 A HN 0.766 nan 8.150 nan 0.000 0.495 78 E N -0.829 119.439 120.200 0.113 0.000 2.408 78 E HA 0.422 4.777 4.350 0.009 0.000 0.275 78 E C -1.396 175.284 176.600 0.132 0.000 0.935 78 E CA -1.099 55.355 56.400 0.091 0.000 0.775 78 E CB 2.117 31.846 29.700 0.048 0.000 1.277 78 E HN -0.081 nan 8.360 nan 0.000 0.455 79 V N 2.969 122.949 119.914 0.110 0.000 2.458 79 V HA 0.049 4.175 4.120 0.009 0.000 0.287 79 V C -2.107 174.109 176.094 0.204 0.000 1.009 79 V CA -0.830 61.557 62.300 0.144 0.000 1.091 79 V CB -0.615 31.273 31.823 0.108 0.000 0.960 79 V HN 0.496 nan 8.190 nan 0.000 0.476 80 P HA 0.299 nan 4.420 nan 0.000 0.271 80 P C -0.441 177.112 177.300 0.422 0.000 1.216 80 P CA -0.093 63.174 63.100 0.278 0.000 0.771 80 P CB 0.459 32.255 31.700 0.160 0.000 0.864 81 R N 0.941 121.655 120.500 0.357 0.000 2.707 81 R HA 0.574 4.919 4.340 0.009 0.000 0.272 81 R C -1.384 175.097 176.300 0.301 0.000 1.011 81 R CA -1.104 55.213 56.100 0.361 0.000 0.893 81 R CB 0.387 30.814 30.300 0.212 0.000 1.233 81 R HN 0.060 nan 8.270 nan 0.000 0.464 82 V N 1.148 121.243 119.914 0.301 0.000 2.740 82 V HA 0.553 4.678 4.120 0.009 0.000 0.303 82 V C 0.918 177.042 176.094 0.050 0.000 1.054 82 V CA 1.558 63.959 62.300 0.168 0.000 1.106 82 V CB 0.724 32.652 31.823 0.176 0.000 0.957 82 V HN 1.100 nan 8.190 nan 0.000 0.486 83 G N 0.000 108.722 108.800 -0.129 0.000 5.446 83 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 83 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 83 G CA 0.000 44.887 45.100 -0.356 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925