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 1rv1_1_B DATA FIRST_RESID 25 DATA SEQUENCE ETLVRPKPEL LKLLKSVGAQ KDTYTMKEVL FYLGQYIMTK RLYDEKQQHI DATA SEQUENCE VYCSNDLLGD LFGVPSFSVK EHRKIYTMIY RNLVV 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.599 176.600 -0.001 0.000 1.382 25 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 25 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 26 T N 4.320 118.875 114.554 0.001 0.000 2.770 26 T HA 0.427 4.777 4.350 -0.001 0.000 0.297 26 T C 0.091 174.798 174.700 0.011 0.000 0.997 26 T CA -0.340 61.759 62.100 -0.001 0.000 0.949 26 T CB 0.266 69.128 68.868 -0.010 0.000 0.941 26 T HN 0.302 nan 8.240 nan 0.000 0.457 27 L N 3.048 124.277 121.223 0.011 0.000 2.399 27 L HA 0.811 5.151 4.340 -0.001 0.000 0.265 27 L C -0.123 176.762 176.870 0.025 0.000 1.089 27 L CA -1.007 53.850 54.840 0.028 0.000 0.802 27 L CB 1.128 43.194 42.059 0.012 0.000 1.180 27 L HN 0.268 nan 8.230 nan 0.000 0.454 28 V N 0.951 120.898 119.914 0.056 0.000 3.078 28 V HA 0.476 4.596 4.120 -0.001 0.000 0.311 28 V C -0.688 175.450 176.094 0.075 0.000 1.138 28 V CA -0.789 61.533 62.300 0.036 0.000 1.007 28 V CB 2.663 34.500 31.823 0.024 0.000 1.045 28 V HN 0.704 nan 8.190 nan 0.000 0.432 29 R N 2.959 123.480 120.500 0.036 0.000 2.320 29 R HA 0.480 4.820 4.340 -0.001 0.000 0.319 29 R C -2.813 173.509 176.300 0.036 0.000 0.969 29 R CA -1.761 54.372 56.100 0.055 0.000 0.857 29 R CB 1.935 32.247 30.300 0.019 0.000 1.160 29 R HN 0.426 nan 8.270 nan 0.000 0.491 30 P HA 0.064 nan 4.420 nan 0.000 0.271 30 P C -0.794 176.511 177.300 0.009 0.000 1.218 30 P CA -0.205 62.904 63.100 0.015 0.000 0.780 30 P CB 0.776 32.467 31.700 -0.015 0.000 0.901 31 K N 3.814 124.211 120.400 -0.005 0.000 2.187 31 K HA 0.074 4.393 4.320 -0.001 0.000 0.247 31 K C -1.499 175.099 176.600 -0.003 0.000 1.019 31 K CA -1.118 55.168 56.287 -0.002 0.000 0.893 31 K CB -0.656 31.844 32.500 -0.000 0.000 1.025 31 K HN 0.290 nan 8.250 nan 0.000 0.500 32 P HA -0.259 nan 4.420 nan 0.000 0.217 32 P C 0.701 177.993 177.300 -0.014 0.000 1.162 32 P CA 1.500 64.598 63.100 -0.004 0.000 0.901 32 P CB 0.229 31.929 31.700 -0.001 0.000 0.793 33 E N -0.981 119.210 120.200 -0.015 0.000 2.047 33 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 33 E C 1.963 178.530 176.600 -0.056 0.000 0.987 33 E CA 0.867 57.251 56.400 -0.027 0.000 0.799 33 E CB -1.182 28.510 29.700 -0.013 0.000 0.752 33 E HN 0.146 nan 8.360 nan 0.000 0.449 34 L N 1.037 122.230 121.223 -0.050 0.000 2.046 34 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 34 L C 2.283 179.080 176.870 -0.121 0.000 1.077 34 L CA 1.331 56.121 54.840 -0.084 0.000 0.747 34 L CB -0.798 41.236 42.059 -0.042 0.000 0.896 34 L HN 0.113 nan 8.230 nan 0.000 0.432 35 L N -0.130 121.045 121.223 -0.080 0.000 2.191 35 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 35 L C 2.550 179.370 176.870 -0.084 0.000 1.103 35 L CA 1.994 56.789 54.840 -0.075 0.000 0.769 35 L CB -0.781 41.278 42.059 0.001 0.000 0.908 35 L HN 0.457 nan 8.230 nan 0.000 0.438 36 K N -1.014 119.341 120.400 -0.075 0.000 2.057 36 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 36 K C 2.038 178.574 176.600 -0.106 0.000 1.050 36 K CA 1.238 57.485 56.287 -0.067 0.000 0.935 36 K CB -0.226 32.245 32.500 -0.048 0.000 0.715 36 K HN 0.313 nan 8.250 nan 0.000 0.439 37 L N 1.939 123.059 121.223 -0.172 0.000 1.976 37 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 37 L C 2.132 178.841 176.870 -0.269 0.000 1.071 37 L CA 1.666 56.326 54.840 -0.299 0.000 0.746 37 L CB -1.121 40.681 42.059 -0.429 0.000 0.890 37 L HN 0.330 nan 8.230 nan 0.000 0.432 38 L N -0.184 120.872 121.223 -0.278 0.000 2.043 38 L HA -0.277 4.063 4.340 -0.001 0.000 0.212 38 L C 2.613 179.300 176.870 -0.305 0.000 1.075 38 L CA 1.500 56.137 54.840 -0.338 0.000 0.752 38 L CB -0.679 41.065 42.059 -0.526 0.000 0.891 38 L HN 0.298 nan 8.230 nan 0.000 0.432 39 K N 0.035 120.318 120.400 -0.195 0.000 2.211 39 K HA -0.104 4.216 4.320 -0.001 0.000 0.203 39 K C 2.303 178.872 176.600 -0.051 0.000 1.050 39 K CA 1.477 57.698 56.287 -0.110 0.000 0.945 39 K CB -0.109 32.359 32.500 -0.053 0.000 0.732 39 K HN 0.409 nan 8.250 nan 0.000 0.451 40 S N 0.620 116.301 115.700 -0.032 0.000 2.481 40 S HA -0.062 4.408 4.470 -0.001 0.000 0.231 40 S C 1.647 176.291 174.600 0.073 0.000 0.996 40 S CA 0.821 59.042 58.200 0.035 0.000 0.942 40 S CB -0.284 62.963 63.200 0.078 0.000 0.768 40 S HN 0.138 nan 8.310 nan 0.000 0.520 41 V N -2.812 117.143 119.914 0.069 0.000 3.177 41 V HA 0.798 4.918 4.120 -0.001 0.000 0.342 41 V C 1.237 177.425 176.094 0.156 0.000 1.379 41 V CA -0.073 62.306 62.300 0.131 0.000 1.191 41 V CB -0.774 31.169 31.823 0.199 0.000 1.167 41 V HN 0.644 nan 8.190 nan 0.000 0.471 42 G N -0.236 108.612 108.800 0.081 0.000 2.218 42 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.216 42 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.216 42 G C 0.545 175.475 174.900 0.050 0.000 0.994 42 G CA 0.005 45.178 45.100 0.122 0.000 0.637 42 G HN 1.613 nan 8.290 nan 0.000 0.505 43 A N 0.003 122.674 122.820 -0.248 0.000 2.520 43 A HA 0.574 4.894 4.320 -0.001 0.000 0.235 43 A C 0.941 178.509 177.584 -0.027 0.000 1.065 43 A CA 1.535 53.358 52.037 -0.356 0.000 0.764 43 A CB 0.150 18.747 19.000 -0.672 0.000 1.002 43 A HN 0.648 nan 8.150 nan 0.000 0.502 44 Q N 0.352 120.189 119.800 0.063 0.000 2.073 44 Q HA 0.136 4.476 4.340 -0.001 0.000 0.215 44 Q C -0.129 175.857 176.000 -0.024 0.000 0.776 44 Q CA 0.007 55.828 55.803 0.030 0.000 1.008 44 Q CB 0.738 29.496 28.738 0.033 0.000 1.196 44 Q HN 0.766 nan 8.270 nan 0.000 0.458 45 K N 0.011 120.345 120.400 -0.109 0.000 2.400 45 K HA 0.338 4.657 4.320 -0.001 0.000 0.249 45 K C -0.042 176.434 176.600 -0.206 0.000 1.069 45 K CA -0.704 55.395 56.287 -0.313 0.000 0.965 45 K CB 0.834 32.930 32.500 -0.674 0.000 1.365 45 K HN -0.176 nan 8.250 nan 0.000 0.539 46 D N -0.047 120.216 120.400 -0.229 0.000 2.482 46 D HA 0.004 4.644 4.640 -0.001 0.000 0.251 46 D C 0.033 176.347 176.300 0.023 0.000 1.073 46 D CA 0.725 54.712 54.000 -0.022 0.000 0.892 46 D CB 0.773 41.558 40.800 -0.024 0.000 1.202 46 D HN 0.617 nan 8.370 nan 0.000 0.496 47 T N -1.546 112.915 114.554 -0.155 0.000 2.908 47 T HA 0.681 5.030 4.350 -0.001 0.000 0.290 47 T C -0.877 173.710 174.700 -0.188 0.000 1.034 47 T CA -0.629 61.458 62.100 -0.022 0.000 1.010 47 T CB 2.101 70.950 68.868 -0.032 0.000 1.068 47 T HN -0.154 nan 8.240 nan 0.000 0.481 48 Y N -0.472 119.847 120.300 0.031 0.000 2.625 48 Y HA 0.583 5.133 4.550 -0.001 0.000 0.338 48 Y C 0.675 176.606 175.900 0.052 0.000 1.123 48 Y CA -1.182 56.956 58.100 0.063 0.000 1.046 48 Y CB 1.580 40.108 38.460 0.113 0.000 1.299 48 Y HN 0.999 nan 8.280 nan 0.000 0.464 49 T N -1.366 113.331 114.554 0.238 0.000 2.882 49 T HA 0.173 4.522 4.350 -0.001 0.000 0.287 49 T C 1.091 175.886 174.700 0.158 0.000 1.014 49 T CA -0.749 61.434 62.100 0.138 0.000 1.049 49 T CB 0.706 69.630 68.868 0.093 0.000 1.001 49 T HN 0.580 nan 8.240 nan 0.000 0.525 50 M N 0.732 120.394 119.600 0.103 0.000 2.149 50 M HA -0.055 4.425 4.480 -0.001 0.000 0.261 50 M C 2.241 178.627 176.300 0.143 0.000 1.064 50 M CA 1.695 57.063 55.300 0.114 0.000 1.102 50 M CB -1.280 31.359 32.600 0.065 0.000 1.369 50 M HN 0.913 nan 8.290 nan 0.000 0.408 51 K N 0.628 121.096 120.400 0.114 0.000 2.044 51 K HA -0.210 4.109 4.320 -0.001 0.000 0.210 51 K C 1.693 178.370 176.600 0.129 0.000 1.049 51 K CA 1.844 58.193 56.287 0.103 0.000 0.927 51 K CB -0.042 32.489 32.500 0.051 0.000 0.713 51 K HN 0.399 nan 8.250 nan 0.000 0.443 52 E N 0.062 120.351 120.200 0.149 0.000 2.072 52 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 52 E C 2.047 178.830 176.600 0.305 0.000 0.985 52 E CA 1.315 57.839 56.400 0.207 0.000 0.801 52 E CB 0.043 29.975 29.700 0.387 0.000 0.750 52 E HN 0.124 nan 8.360 nan 0.000 0.452 53 V N 1.604 121.660 119.914 0.235 0.000 2.255 53 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 53 V C 2.350 178.552 176.094 0.181 0.000 1.051 53 V CA 1.594 63.988 62.300 0.158 0.000 1.018 53 V CB -0.478 31.404 31.823 0.099 0.000 0.641 53 V HN 0.267 nan 8.190 nan 0.000 0.445 54 L N -1.195 120.136 121.223 0.179 0.000 2.046 54 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 54 L C 2.394 179.345 176.870 0.135 0.000 1.077 54 L CA 1.931 56.864 54.840 0.154 0.000 0.747 54 L CB -0.646 41.498 42.059 0.141 0.000 0.896 54 L HN 0.392 nan 8.230 nan 0.000 0.432 55 F N 0.074 120.018 119.950 -0.010 0.000 2.069 55 F HA -0.314 4.213 4.527 -0.001 0.000 0.298 55 F C 2.362 178.118 175.800 -0.074 0.000 1.113 55 F CA 1.662 59.604 58.000 -0.097 0.000 1.214 55 F CB -0.510 38.346 39.000 -0.240 0.000 0.978 55 F HN -0.059 nan 8.300 nan 0.000 0.474 56 Y N 0.410 120.729 120.300 0.032 0.000 2.224 56 Y HA -0.184 4.365 4.550 -0.001 0.000 0.289 56 Y C 2.392 178.233 175.900 -0.098 0.000 1.146 56 Y CA 1.586 59.633 58.100 -0.088 0.000 1.182 56 Y CB -0.931 37.532 38.460 0.005 0.000 0.983 56 Y HN 0.111 nan 8.280 nan 0.000 0.524 57 L N -1.129 120.158 121.223 0.107 0.000 2.056 57 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 57 L C 2.689 179.616 176.870 0.094 0.000 1.078 57 L CA 1.348 56.240 54.840 0.087 0.000 0.749 57 L CB -1.102 41.021 42.059 0.107 0.000 0.901 57 L HN 0.310 nan 8.230 nan 0.000 0.433 58 G N -1.057 107.748 108.800 0.008 0.000 2.459 58 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 58 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 58 G C 1.452 176.302 174.900 -0.082 0.000 1.183 58 G CA 0.325 45.404 45.100 -0.035 0.000 0.776 58 G HN 0.255 nan 8.290 nan 0.000 0.552 59 Q N -0.381 119.287 119.800 -0.219 0.000 2.077 59 Q HA -0.184 4.155 4.340 -0.001 0.000 0.206 59 Q C 2.202 178.193 176.000 -0.014 0.000 0.989 59 Q CA 1.605 57.296 55.803 -0.187 0.000 0.853 59 Q CB -0.720 27.835 28.738 -0.305 0.000 0.907 59 Q HN 0.703 nan 8.270 nan 0.000 0.418 60 Y N 0.943 121.202 120.300 -0.067 0.000 2.165 60 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 60 Y C 2.123 178.015 175.900 -0.013 0.000 1.155 60 Y CA 1.394 59.477 58.100 -0.029 0.000 1.164 60 Y CB -0.309 38.133 38.460 -0.030 0.000 0.978 60 Y HN 0.014 nan 8.280 nan 0.000 0.513 61 I N -0.641 119.976 120.570 0.079 0.000 2.179 61 I HA -0.354 3.815 4.170 -0.001 0.000 0.242 61 I C 2.245 178.387 176.117 0.042 0.000 1.088 61 I CA 1.237 62.549 61.300 0.020 0.000 1.357 61 I CB -0.392 37.668 38.000 0.100 0.000 1.051 61 I HN 0.289 nan 8.210 nan 0.000 0.409 62 M N -0.062 119.562 119.600 0.041 0.000 2.086 62 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 62 M C 2.458 178.804 176.300 0.077 0.000 1.067 62 M CA 1.920 57.264 55.300 0.074 0.000 1.116 62 M CB -1.738 30.820 32.600 -0.069 0.000 1.348 62 M HN 0.208 nan 8.290 nan 0.000 0.407 63 T N 1.064 115.601 114.554 -0.029 0.000 2.652 63 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 63 T C 1.700 176.340 174.700 -0.099 0.000 1.039 63 T CA 1.348 63.416 62.100 -0.055 0.000 1.153 63 T CB -0.142 68.686 68.868 -0.066 0.000 0.863 63 T HN 0.395 nan 8.240 nan 0.000 0.428 64 K N 0.563 120.830 120.400 -0.222 0.000 2.487 64 K HA 0.192 4.511 4.320 -0.001 0.000 0.192 64 K C 0.059 176.544 176.600 -0.191 0.000 1.027 64 K CA -0.073 56.063 56.287 -0.252 0.000 1.054 64 K CB 0.191 32.418 32.500 -0.454 0.000 0.824 64 K HN 0.216 nan 8.250 nan 0.000 0.510 65 R N 0.922 121.355 120.500 -0.112 0.000 3.205 65 R HA -0.171 4.169 4.340 -0.001 0.000 0.249 65 R C 0.417 176.488 176.300 -0.383 0.000 0.937 65 R CA 0.079 56.023 56.100 -0.260 0.000 0.641 65 R CB -2.061 28.051 30.300 -0.314 0.000 1.114 65 R HN 0.285 nan 8.270 nan 0.000 0.451 66 L N 0.111 121.217 121.223 -0.195 0.000 2.509 66 L HA 0.013 4.353 4.340 -0.001 0.000 0.222 66 L C 1.118 177.900 176.870 -0.146 0.000 1.123 66 L CA 0.217 54.967 54.840 -0.151 0.000 0.856 66 L CB -0.272 41.736 42.059 -0.086 0.000 0.985 66 L HN 0.314 nan 8.230 nan 0.000 0.456 67 Y N -1.296 118.945 120.300 -0.099 0.000 2.326 67 Y HA 0.231 4.781 4.550 -0.001 0.000 0.333 67 Y C 0.413 176.286 175.900 -0.045 0.000 1.240 67 Y CA -1.550 56.477 58.100 -0.122 0.000 1.365 67 Y CB 0.059 38.450 38.460 -0.114 0.000 1.289 67 Y HN -0.087 nan 8.280 nan 0.000 0.548 68 D N 3.515 123.932 120.400 0.029 0.000 2.346 68 D HA -0.068 4.571 4.640 -0.001 0.000 0.260 68 D C 0.990 177.340 176.300 0.083 0.000 1.252 68 D CA 0.279 54.318 54.000 0.066 0.000 0.895 68 D CB 0.740 41.601 40.800 0.101 0.000 1.097 68 D HN 0.982 nan 8.370 nan 0.000 0.489 69 E N 3.949 124.137 120.200 -0.019 0.000 2.169 69 E HA -0.326 4.024 4.350 -0.001 0.000 0.202 69 E C 1.239 177.893 176.600 0.089 0.000 1.016 69 E CA 1.243 57.668 56.400 0.042 0.000 0.817 69 E CB 0.014 29.699 29.700 -0.026 0.000 0.736 69 E HN 0.429 nan 8.360 nan 0.000 0.462 70 K N 0.505 120.938 120.400 0.056 0.000 1.991 70 K HA -0.058 4.262 4.320 -0.001 0.000 0.208 70 K C 0.607 177.238 176.600 0.052 0.000 1.038 70 K CA 1.052 57.367 56.287 0.046 0.000 0.943 70 K CB 0.264 32.782 32.500 0.031 0.000 0.736 70 K HN 0.090 nan 8.250 nan 0.000 0.440 71 Q N 1.249 121.064 119.800 0.025 0.000 2.431 71 Q HA 0.118 4.458 4.340 -0.001 0.000 0.249 71 Q C -0.081 175.887 176.000 -0.053 0.000 1.025 71 Q CA -0.305 55.491 55.803 -0.012 0.000 0.835 71 Q CB 1.740 30.415 28.738 -0.104 0.000 1.207 71 Q HN 0.274 nan 8.270 nan 0.000 0.490 72 Q N 0.586 120.410 119.800 0.040 0.000 2.439 72 Q HA -0.207 4.133 4.340 -0.001 0.000 0.211 72 Q C 1.081 177.076 176.000 -0.008 0.000 0.978 72 Q CA 1.382 57.211 55.803 0.043 0.000 0.897 72 Q CB -0.116 28.582 28.738 -0.067 0.000 0.956 72 Q HN 0.757 nan 8.270 nan 0.000 0.483 73 H N -1.300 117.755 119.070 -0.025 0.000 2.551 73 H HA 0.203 4.759 4.556 -0.001 0.000 0.266 73 H C 0.368 175.639 175.328 -0.096 0.000 0.977 73 H CA -0.050 55.973 56.048 -0.042 0.000 1.163 73 H CB -0.026 29.722 29.762 -0.022 0.000 1.381 73 H HN 0.043 nan 8.280 nan 0.000 0.581 74 I N 1.817 122.072 120.570 -0.525 0.000 2.331 74 I HA 0.226 4.396 4.170 -0.001 0.000 0.292 74 I C -0.652 175.123 176.117 -0.570 0.000 0.998 74 I CA -1.069 59.893 61.300 -0.563 0.000 1.267 74 I CB 2.014 39.622 38.000 -0.652 0.000 1.386 74 I HN -0.005 nan 8.210 nan 0.000 0.476 75 V N 7.132 126.600 119.914 -0.744 0.000 2.384 75 V HA 0.261 4.380 4.120 -0.001 0.000 0.287 75 V C -0.887 174.760 176.094 -0.744 0.000 1.020 75 V CA -0.590 61.254 62.300 -0.760 0.000 0.850 75 V CB 1.103 32.232 31.823 -1.156 0.000 0.987 75 V HN 0.385 nan 8.190 nan 0.000 0.436 76 Y N 3.907 124.059 120.300 -0.248 0.000 2.504 76 Y HA 0.312 4.861 4.550 -0.001 0.000 0.339 76 Y C 1.175 177.006 175.900 -0.115 0.000 0.974 76 Y CA -0.971 57.036 58.100 -0.154 0.000 1.232 76 Y CB 1.061 39.443 38.460 -0.129 0.000 1.108 76 Y HN 0.839 nan 8.280 nan 0.000 0.509 77 C N -1.528 117.812 119.300 0.066 0.000 3.038 77 C HA 0.260 4.720 4.460 -0.001 0.000 0.279 77 C C 0.895 175.941 174.990 0.093 0.000 1.276 77 C CA -0.443 58.621 59.018 0.078 0.000 1.697 77 C CB -1.491 26.321 27.740 0.120 0.000 2.032 77 C HN 0.730 nan 8.230 nan 0.000 0.636 78 S N 2.293 118.057 115.700 0.107 0.000 2.563 78 S HA 0.222 4.692 4.470 -0.001 0.000 0.284 78 S C 0.533 175.161 174.600 0.047 0.000 1.331 78 S CA 0.379 58.627 58.200 0.080 0.000 1.047 78 S CB -0.029 63.215 63.200 0.074 0.000 0.859 78 S HN 0.693 nan 8.310 nan 0.000 0.514 79 N N -0.488 118.235 118.700 0.038 0.000 2.901 79 N HA -0.178 4.562 4.740 -0.001 0.000 0.248 79 N C -0.928 174.598 175.510 0.025 0.000 1.044 79 N CA 1.541 54.605 53.050 0.022 0.000 0.847 79 N CB -1.616 36.872 38.487 0.002 0.000 1.127 79 N HN 0.954 nan 8.380 nan 0.000 0.562 80 D N -0.724 119.702 120.400 0.043 0.000 2.645 80 D HA 0.415 5.055 4.640 -0.001 0.000 0.228 80 D C 1.081 177.422 176.300 0.069 0.000 1.148 80 D CA -0.753 53.283 54.000 0.060 0.000 0.860 80 D CB 1.072 41.915 40.800 0.071 0.000 1.548 80 D HN -0.110 nan 8.370 nan 0.000 0.460 81 L N 3.248 124.520 121.223 0.080 0.000 2.089 81 L HA -0.078 4.261 4.340 -0.001 0.000 0.213 81 L C 1.599 178.471 176.870 0.003 0.000 1.079 81 L CA 1.765 56.629 54.840 0.041 0.000 0.758 81 L CB -0.838 41.238 42.059 0.029 0.000 0.891 81 L HN 0.698 nan 8.230 nan 0.000 0.433 82 L N -0.071 121.160 121.223 0.013 0.000 2.042 82 L HA -0.031 4.309 4.340 -0.001 0.000 0.210 82 L C 2.371 179.203 176.870 -0.064 0.000 1.076 82 L CA 2.113 56.886 54.840 -0.112 0.000 0.749 82 L CB -1.490 40.549 42.059 -0.033 0.000 0.893 82 L HN 0.324 nan 8.230 nan 0.000 0.432 83 G N -1.118 107.708 108.800 0.044 0.000 2.440 83 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.218 83 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.218 83 G C 1.229 176.199 174.900 0.117 0.000 1.154 83 G CA 0.891 46.056 45.100 0.108 0.000 0.767 83 G HN 0.443 nan 8.290 nan 0.000 0.552 84 D N 0.736 121.184 120.400 0.079 0.000 2.104 84 D HA -0.110 4.530 4.640 -0.001 0.000 0.194 84 D C 2.652 179.014 176.300 0.103 0.000 0.994 84 D CA 0.708 54.754 54.000 0.076 0.000 0.830 84 D CB -0.460 40.369 40.800 0.049 0.000 0.959 84 D HN 0.341 nan 8.370 nan 0.000 0.452 85 L N -0.708 120.579 121.223 0.105 0.000 2.093 85 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 85 L C 2.130 179.217 176.870 0.361 0.000 1.085 85 L CA 0.738 55.682 54.840 0.175 0.000 0.755 85 L CB -0.343 41.789 42.059 0.122 0.000 0.904 85 L HN -0.042 nan 8.230 nan 0.000 0.435 86 F N 0.450 120.419 119.950 0.032 0.000 2.664 86 F HA 0.233 4.760 4.527 -0.001 0.000 0.296 86 F C 1.844 177.662 175.800 0.029 0.000 1.125 86 F CA 0.147 58.156 58.000 0.015 0.000 1.444 86 F CB -0.918 38.092 39.000 0.016 0.000 1.114 86 F HN 0.181 nan 8.300 nan 0.000 0.576 87 G N 1.479 110.419 108.800 0.233 0.000 2.338 87 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.296 87 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.296 87 G C -0.221 174.764 174.900 0.142 0.000 1.040 87 G CA 0.441 45.628 45.100 0.145 0.000 1.004 87 G HN 0.753 nan 8.290 nan 0.000 0.509 88 V N -4.031 115.998 119.914 0.193 0.000 3.048 88 V HA 0.850 4.970 4.120 -0.001 0.000 0.303 88 V C -1.244 174.973 176.094 0.205 0.000 1.214 88 V CA -1.088 61.326 62.300 0.189 0.000 0.984 88 V CB 2.017 33.974 31.823 0.224 0.000 1.054 88 V HN 0.036 nan 8.190 nan 0.000 0.430 89 P HA 0.061 nan 4.420 nan 0.000 0.218 89 P C 0.534 177.950 177.300 0.193 0.000 1.152 89 P CA 1.717 64.913 63.100 0.161 0.000 0.826 89 P CB 0.386 32.166 31.700 0.133 0.000 0.790 90 S N -1.168 114.647 115.700 0.190 0.000 2.672 90 S HA 0.708 5.178 4.470 -0.001 0.000 0.271 90 S C -1.250 173.453 174.600 0.172 0.000 1.171 90 S CA -0.797 57.443 58.200 0.067 0.000 0.817 90 S CB 1.391 64.565 63.200 -0.044 0.000 1.150 90 S HN 0.176 nan 8.310 nan 0.000 0.478 91 F N -1.691 118.227 119.950 -0.054 0.000 2.769 91 F HA 0.790 5.316 4.527 -0.000 0.000 0.313 91 F C -0.921 174.856 175.800 -0.039 0.000 1.146 91 F CA -0.672 57.322 58.000 -0.010 0.000 0.934 91 F CB 1.022 40.064 39.000 0.069 0.000 1.283 91 F HN 0.772 nan 8.300 nan 0.000 0.443 92 S N 0.838 116.700 115.700 0.270 0.000 2.508 92 S HA 0.489 4.959 4.470 -0.001 0.000 0.284 92 S C 0.835 175.645 174.600 0.350 0.000 1.192 92 S CA -0.120 58.200 58.200 0.200 0.000 1.070 92 S CB 1.427 64.743 63.200 0.195 0.000 1.004 92 S HN 1.742 nan 8.310 nan 0.000 0.493 93 V N 3.520 123.601 119.914 0.277 0.000 3.383 93 V HA 0.038 4.158 4.120 -0.001 0.000 0.272 93 V C 1.644 177.876 176.094 0.231 0.000 1.181 93 V CA 1.260 63.741 62.300 0.301 0.000 1.171 93 V CB -1.017 30.935 31.823 0.215 0.000 0.800 93 V HN 0.841 nan 8.190 nan 0.000 0.515 94 K N 0.635 121.102 120.400 0.112 0.000 2.186 94 K HA 0.074 4.394 4.320 -0.001 0.000 0.202 94 K C 0.908 177.318 176.600 -0.317 0.000 1.052 94 K CA 0.769 56.986 56.287 -0.117 0.000 0.965 94 K CB -0.028 32.395 32.500 -0.128 0.000 0.746 94 K HN 0.609 nan 8.250 nan 0.000 0.457 95 E N 1.549 121.705 120.200 -0.074 0.000 2.323 95 E HA -0.039 4.311 4.350 -0.001 0.000 0.313 95 E C 0.161 176.732 176.600 -0.049 0.000 1.236 95 E CA -0.038 56.315 56.400 -0.078 0.000 1.333 95 E CB -0.239 29.466 29.700 0.007 0.000 1.138 95 E HN 0.412 nan 8.360 nan 0.000 0.492 96 H N 1.012 120.021 119.070 -0.101 0.000 2.290 96 H HA -0.196 4.360 4.556 -0.001 0.000 0.298 96 H C 2.391 177.572 175.328 -0.244 0.000 1.087 96 H CA 1.316 57.226 56.048 -0.230 0.000 1.291 96 H CB 0.116 29.778 29.762 -0.167 0.000 1.369 96 H HN 0.239 nan 8.280 nan 0.000 0.492 97 R N 1.624 122.157 120.500 0.056 0.000 2.083 97 R HA -0.171 4.168 4.340 -0.001 0.000 0.237 97 R C 2.350 178.645 176.300 -0.009 0.000 1.137 97 R CA 1.861 58.010 56.100 0.082 0.000 0.951 97 R CB -0.106 30.229 30.300 0.059 0.000 0.851 97 R HN 0.198 nan 8.270 nan 0.000 0.434 98 K N 0.420 120.779 120.400 -0.068 0.000 2.074 98 K HA -0.165 4.155 4.320 -0.001 0.000 0.209 98 K C 2.036 178.486 176.600 -0.250 0.000 1.048 98 K CA 1.940 58.147 56.287 -0.133 0.000 0.926 98 K CB -0.148 32.283 32.500 -0.115 0.000 0.713 98 K HN 0.277 nan 8.250 nan 0.000 0.444 99 I N -0.059 120.342 120.570 -0.281 0.000 2.252 99 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 99 I C 1.965 177.912 176.117 -0.284 0.000 1.102 99 I CA 1.371 62.425 61.300 -0.409 0.000 1.385 99 I CB -0.345 37.459 38.000 -0.327 0.000 1.064 99 I HN 0.254 nan 8.210 nan 0.000 0.414 100 Y N 0.820 121.049 120.300 -0.117 0.000 2.224 100 Y HA -0.253 4.297 4.550 -0.000 0.000 0.289 100 Y C 2.885 178.744 175.900 -0.068 0.000 1.146 100 Y CA 1.267 59.331 58.100 -0.061 0.000 1.182 100 Y CB -0.382 38.074 38.460 -0.007 0.000 0.983 100 Y HN 0.156 nan 8.280 nan 0.000 0.524 101 T N 0.271 114.842 114.554 0.029 0.000 2.777 101 T HA -0.210 4.140 4.350 -0.001 0.000 0.266 101 T C 1.803 176.435 174.700 -0.113 0.000 1.040 101 T CA 1.550 63.621 62.100 -0.048 0.000 1.141 101 T CB -0.293 68.508 68.868 -0.112 0.000 0.868 101 T HN 0.315 nan 8.240 nan 0.000 0.444 102 M N 0.231 119.624 119.600 -0.344 0.000 2.229 102 M HA 0.043 4.522 4.480 -0.001 0.000 0.264 102 M C 2.171 178.192 176.300 -0.464 0.000 1.063 102 M CA 1.440 56.387 55.300 -0.588 0.000 1.114 102 M CB -0.581 31.221 32.600 -1.331 0.000 1.387 102 M HN 0.217 nan 8.290 nan 0.000 0.420 103 I N -1.019 119.358 120.570 -0.320 0.000 2.286 103 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 103 I C 2.541 178.687 176.117 0.048 0.000 1.104 103 I CA 1.091 62.370 61.300 -0.035 0.000 1.397 103 I CB -0.486 37.558 38.000 0.073 0.000 1.072 103 I HN 0.185 nan 8.210 nan 0.000 0.417 104 Y N 2.069 122.339 120.300 -0.049 0.000 2.069 104 Y HA -0.339 4.210 4.550 -0.001 0.000 0.278 104 Y C 2.667 178.552 175.900 -0.026 0.000 1.175 104 Y CA 1.802 59.885 58.100 -0.028 0.000 1.134 104 Y CB -0.503 37.936 38.460 -0.034 0.000 0.965 104 Y HN -0.039 nan 8.280 nan 0.000 0.498 105 R N 0.268 120.948 120.500 0.300 0.000 2.249 105 R HA -0.131 4.208 4.340 -0.001 0.000 0.230 105 R C 0.914 177.262 176.300 0.080 0.000 1.121 105 R CA 1.313 57.533 56.100 0.200 0.000 0.997 105 R CB -0.237 30.126 30.300 0.104 0.000 0.867 105 R HN 0.442 nan 8.270 nan 0.000 0.465 106 N N -0.082 118.646 118.700 0.047 0.000 2.238 106 N HA 0.085 4.824 4.740 -0.001 0.000 0.222 106 N C -0.775 174.726 175.510 -0.014 0.000 1.133 106 N CA 0.146 53.216 53.050 0.034 0.000 0.854 106 N CB 0.728 39.265 38.487 0.082 0.000 1.041 106 N HN 0.118 nan 8.380 nan 0.000 0.510 107 L N 0.981 122.156 121.223 -0.081 0.000 2.317 107 L HA 0.390 4.730 4.340 -0.001 0.000 0.281 107 L C 0.511 177.305 176.870 -0.127 0.000 1.024 107 L CA -0.786 53.980 54.840 -0.123 0.000 0.810 107 L CB 2.410 44.333 42.059 -0.228 0.000 1.240 107 L HN -0.274 nan 8.230 nan 0.000 0.427 108 V N 4.701 124.569 119.914 -0.076 0.000 2.070 108 V HA 0.039 4.158 4.120 -0.001 0.000 0.239 108 V C 0.476 176.514 176.094 -0.092 0.000 1.472 108 V CA 0.244 62.507 62.300 -0.060 0.000 1.453 108 V CB -0.315 31.490 31.823 -0.029 0.000 1.503 108 V HN 0.449 nan 8.190 nan 0.000 0.501 109 V N 0.000 119.821 119.914 -0.155 0.000 2.409 109 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 109 V CA 0.000 62.187 62.300 -0.189 0.000 1.235 109 V CB 0.000 31.570 31.823 -0.422 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556