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 1aoi_1_D DATA FIRST_RESID 24 DATA SEQUENCE KKRRKTRKES YAIYVYKVLK QVHPDTGISS KAMSIMNSFV NDVFERIAGE DATA SEQUENCE ASRLAHYNKR STITSREIQT AVRLLLPGEL AKHAVSEGTK AVTKYTSAK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.599 176.600 -0.002 0.000 0.988 24 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 24 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 25 K N 0.722 121.120 120.400 -0.003 0.000 2.430 25 K HA 0.416 4.736 4.320 -0.000 0.000 0.268 25 K C -1.097 175.501 176.600 -0.004 0.000 1.043 25 K CA -1.038 55.247 56.287 -0.003 0.000 0.899 25 K CB 1.938 34.436 32.500 -0.003 0.000 1.472 25 K HN 0.294 nan 8.250 nan 0.000 0.451 26 R N 1.985 122.483 120.500 -0.004 0.000 2.346 26 R HA 0.220 4.560 4.340 -0.000 0.000 0.309 26 R C -0.962 175.335 176.300 -0.005 0.000 1.119 26 R CA -0.349 55.748 56.100 -0.005 0.000 1.112 26 R CB 0.319 30.616 30.300 -0.005 0.000 1.132 26 R HN 0.480 nan 8.270 nan 0.000 0.538 27 R N 3.815 124.312 120.500 -0.005 0.000 2.287 27 R HA 0.202 4.542 4.340 -0.000 0.000 0.327 27 R C 0.134 176.430 176.300 -0.006 0.000 1.109 27 R CA -0.350 55.747 56.100 -0.005 0.000 1.013 27 R CB 1.419 31.716 30.300 -0.004 0.000 1.126 27 R HN 0.356 nan 8.270 nan 0.000 0.503 28 K N 0.418 120.814 120.400 -0.007 0.000 2.948 28 K HA 0.253 4.573 4.320 -0.000 0.000 0.323 28 K C 0.772 177.367 176.600 -0.009 0.000 1.015 28 K CA 0.267 56.548 56.287 -0.009 0.000 1.117 28 K CB 0.522 33.016 32.500 -0.010 0.000 1.264 28 K HN 0.463 nan 8.250 nan 0.000 0.486 29 T N -1.666 112.882 114.554 -0.010 0.000 3.769 29 T HA 0.087 4.437 4.350 -0.000 0.000 0.271 29 T C -0.602 174.090 174.700 -0.012 0.000 0.931 29 T CA -0.571 61.523 62.100 -0.010 0.000 1.159 29 T CB -0.006 68.856 68.868 -0.009 0.000 1.083 29 T HN 0.613 nan 8.240 nan 0.000 0.418 30 R N 2.011 122.502 120.500 -0.015 0.000 1.470 30 R HA -0.156 4.184 4.340 -0.000 0.000 0.398 30 R C -1.970 174.317 176.300 -0.022 0.000 1.311 30 R CA 0.618 56.706 56.100 -0.019 0.000 1.214 30 R CB -0.632 29.656 30.300 -0.020 0.000 3.485 30 R HN 0.525 nan 8.270 nan 0.000 0.483 31 K N 3.946 124.331 120.400 -0.025 0.000 2.690 31 K HA 0.167 4.487 4.320 -0.000 0.000 0.243 31 K C -0.671 175.906 176.600 -0.038 0.000 0.982 31 K CA -0.684 55.587 56.287 -0.027 0.000 0.955 31 K CB 1.551 34.040 32.500 -0.017 0.000 1.185 31 K HN 0.566 nan 8.250 nan 0.000 0.467 32 E N 1.417 121.583 120.200 -0.057 0.000 2.422 32 E HA 0.221 4.571 4.350 -0.000 0.000 0.260 32 E C -0.256 176.288 176.600 -0.094 0.000 1.108 32 E CA -0.353 55.996 56.400 -0.086 0.000 0.943 32 E CB 1.193 30.818 29.700 -0.125 0.000 0.961 32 E HN 0.313 nan 8.360 nan 0.000 0.443 33 S N 0.690 116.325 115.700 -0.108 0.000 2.705 33 S HA 0.344 4.814 4.470 -0.000 0.000 0.280 33 S C -1.104 173.442 174.600 -0.089 0.000 1.174 33 S CA -0.728 57.439 58.200 -0.055 0.000 0.823 33 S CB 0.741 63.949 63.200 0.013 0.000 1.162 33 S HN 0.575 nan 8.310 nan 0.000 0.487 34 Y N 0.954 121.323 120.300 0.115 0.000 2.481 34 Y HA 0.413 4.963 4.550 0.000 0.000 0.247 34 Y C 2.089 178.108 175.900 0.199 0.000 1.151 34 Y CA 0.300 58.542 58.100 0.237 0.000 1.238 34 Y CB -0.078 38.472 38.460 0.151 0.000 1.179 34 Y HN 0.756 nan 8.280 nan 0.000 0.524 35 A N 1.605 124.552 122.820 0.210 0.000 1.894 35 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 35 A C 2.182 179.808 177.584 0.070 0.000 1.237 35 A CA 2.695 54.806 52.037 0.125 0.000 0.660 35 A CB -1.211 17.819 19.000 0.051 0.000 0.835 35 A HN 0.624 nan 8.150 nan 0.000 0.461 36 I N -3.858 116.641 120.570 -0.118 0.000 2.264 36 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 36 I C 2.308 178.313 176.117 -0.186 0.000 1.111 36 I CA 2.018 63.177 61.300 -0.234 0.000 1.382 36 I CB -0.665 37.056 38.000 -0.465 0.000 1.060 36 I HN 0.355 nan 8.210 nan 0.000 0.418 37 Y N 1.445 121.830 120.300 0.141 0.000 2.220 37 Y HA -0.035 4.515 4.550 -0.000 0.000 0.291 37 Y C 2.758 178.746 175.900 0.147 0.000 1.129 37 Y CA 1.171 59.357 58.100 0.143 0.000 1.161 37 Y CB -1.122 37.436 38.460 0.164 0.000 0.997 37 Y HN -0.057 nan 8.280 nan 0.000 0.522 38 V N -0.661 119.428 119.914 0.292 0.000 2.287 38 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 38 V C 2.042 178.230 176.094 0.156 0.000 1.053 38 V CA 2.088 64.510 62.300 0.204 0.000 1.027 38 V CB -0.915 31.025 31.823 0.194 0.000 0.646 38 V HN 0.405 nan 8.190 nan 0.000 0.447 39 Y N 0.954 121.288 120.300 0.058 0.000 2.081 39 Y HA -0.309 4.241 4.550 -0.000 0.000 0.280 39 Y C 2.592 178.510 175.900 0.031 0.000 1.163 39 Y CA 2.170 60.287 58.100 0.028 0.000 1.135 39 Y CB -0.209 38.248 38.460 -0.005 0.000 0.970 39 Y HN 0.171 nan 8.280 nan 0.000 0.498 40 K N -0.811 119.695 120.400 0.176 0.000 2.020 40 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 40 K C 1.937 178.556 176.600 0.032 0.000 1.050 40 K CA 2.059 58.412 56.287 0.110 0.000 0.929 40 K CB -0.687 31.892 32.500 0.132 0.000 0.714 40 K HN 0.189 nan 8.250 nan 0.000 0.443 41 V N 1.796 121.739 119.914 0.049 0.000 2.343 41 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 41 V C 2.241 178.307 176.094 -0.046 0.000 1.051 41 V CA 1.492 63.802 62.300 0.016 0.000 1.036 41 V CB -0.505 31.346 31.823 0.047 0.000 0.654 41 V HN 0.284 nan 8.190 nan 0.000 0.451 42 L N 0.432 121.602 121.223 -0.089 0.000 2.021 42 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 42 L C 2.360 179.126 176.870 -0.173 0.000 1.074 42 L CA 2.065 56.812 54.840 -0.156 0.000 0.760 42 L CB -0.831 41.044 42.059 -0.306 0.000 0.889 42 L HN 0.146 nan 8.230 nan 0.000 0.433 43 K N -0.317 119.950 120.400 -0.222 0.000 2.211 43 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 43 K C 2.120 178.676 176.600 -0.073 0.000 1.050 43 K CA 1.230 57.429 56.287 -0.147 0.000 0.945 43 K CB -0.307 32.126 32.500 -0.112 0.000 0.732 43 K HN 0.610 nan 8.250 nan 0.000 0.451 44 Q N 0.185 119.946 119.800 -0.066 0.000 2.049 44 Q HA -0.100 4.239 4.340 -0.000 0.000 0.198 44 Q C 2.135 178.079 176.000 -0.093 0.000 0.971 44 Q CA 1.676 57.445 55.803 -0.056 0.000 0.833 44 Q CB -0.074 28.642 28.738 -0.038 0.000 0.896 44 Q HN 0.266 nan 8.270 nan 0.000 0.434 45 V N -2.389 117.440 119.914 -0.142 0.000 2.346 45 V HA -0.109 4.011 4.120 -0.000 0.000 0.244 45 V C 0.285 176.130 176.094 -0.415 0.000 1.037 45 V CA 1.240 63.366 62.300 -0.289 0.000 1.029 45 V CB -0.406 31.207 31.823 -0.350 0.000 0.663 45 V HN 0.270 nan 8.190 nan 0.000 0.454 46 H N 0.621 119.656 119.070 -0.058 0.000 2.716 46 H HA 0.426 4.982 4.556 -0.000 0.000 0.260 46 H C -2.298 172.990 175.328 -0.067 0.000 1.280 46 H CA -1.702 54.313 56.048 -0.055 0.000 1.506 46 H CB 1.574 31.302 29.762 -0.057 0.000 1.514 46 H HN 0.192 nan 8.280 nan 0.000 0.502 47 P HA -0.187 nan 4.420 nan 0.000 0.217 47 P C 0.390 177.695 177.300 0.009 0.000 1.148 47 P CA 1.276 64.380 63.100 0.008 0.000 0.828 47 P CB 0.352 32.058 31.700 0.010 0.000 0.783 48 D N -1.834 118.580 120.400 0.022 0.000 2.463 48 D HA 0.111 4.751 4.640 -0.000 0.000 0.224 48 D C 0.006 176.305 176.300 -0.002 0.000 1.174 48 D CA 0.359 54.366 54.000 0.011 0.000 0.829 48 D CB -0.008 40.798 40.800 0.011 0.000 0.993 48 D HN 0.118 nan 8.370 nan 0.000 0.497 49 T N -0.361 114.185 114.554 -0.013 0.000 2.888 49 T HA 0.661 5.010 4.350 -0.000 0.000 0.284 49 T C 0.584 175.260 174.700 -0.039 0.000 1.017 49 T CA -0.723 61.356 62.100 -0.035 0.000 1.022 49 T CB 2.404 71.234 68.868 -0.064 0.000 1.013 49 T HN 0.056 nan 8.240 nan 0.000 0.465 50 G N 0.425 109.219 108.800 -0.010 0.000 2.938 50 G HA2 0.829 4.789 3.960 -0.000 0.000 0.258 50 G HA3 0.829 4.789 3.960 -0.000 0.000 0.258 50 G C -1.393 173.526 174.900 0.033 0.000 1.356 50 G CA -0.738 44.383 45.100 0.037 0.000 1.052 50 G HN 0.811 nan 8.290 nan 0.000 0.550 51 I N 0.192 120.815 120.570 0.089 0.000 2.685 51 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 51 I C 0.223 176.387 176.117 0.078 0.000 1.292 51 I CA -0.681 60.662 61.300 0.071 0.000 1.050 51 I CB 1.868 39.914 38.000 0.076 0.000 1.301 51 I HN 0.741 nan 8.210 nan 0.000 0.425 52 S N 3.919 119.648 115.700 0.048 0.000 2.580 52 S HA 0.087 4.557 4.470 -0.000 0.000 0.266 52 S C 1.330 175.957 174.600 0.045 0.000 1.354 52 S CA 0.156 58.380 58.200 0.039 0.000 1.008 52 S CB 1.419 64.634 63.200 0.024 0.000 0.898 52 S HN 0.844 nan 8.310 nan 0.000 0.555 53 S N 1.307 117.028 115.700 0.035 0.000 2.402 53 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 53 S C 1.561 176.183 174.600 0.036 0.000 1.021 53 S CA 0.785 59.006 58.200 0.035 0.000 0.974 53 S CB -0.561 62.652 63.200 0.022 0.000 0.800 53 S HN 0.757 nan 8.310 nan 0.000 0.484 54 K N 1.575 121.992 120.400 0.029 0.000 2.026 54 K HA 0.061 4.381 4.320 -0.000 0.000 0.208 54 K C 2.614 179.233 176.600 0.032 0.000 1.048 54 K CA 1.244 57.548 56.287 0.027 0.000 0.929 54 K CB -0.599 31.913 32.500 0.020 0.000 0.713 54 K HN 0.491 nan 8.250 nan 0.000 0.439 55 A N 1.289 124.128 122.820 0.031 0.000 1.902 55 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 55 A C 2.124 179.737 177.584 0.048 0.000 1.181 55 A CA 1.668 53.723 52.037 0.030 0.000 0.623 55 A CB -0.435 18.578 19.000 0.022 0.000 0.818 55 A HN 0.269 nan 8.150 nan 0.000 0.443 56 M N 0.022 119.659 119.600 0.063 0.000 2.117 56 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 56 M C 2.250 178.602 176.300 0.086 0.000 1.065 56 M CA 2.210 57.561 55.300 0.086 0.000 1.114 56 M CB -0.767 31.891 32.600 0.096 0.000 1.361 56 M HN 0.386 nan 8.290 nan 0.000 0.408 57 S N 0.016 115.757 115.700 0.069 0.000 2.365 57 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 57 S C 1.969 176.617 174.600 0.080 0.000 1.039 57 S CA 1.959 60.201 58.200 0.069 0.000 1.033 57 S CB -0.589 62.642 63.200 0.051 0.000 0.887 57 S HN 0.606 nan 8.310 nan 0.000 0.447 58 I N 1.075 121.687 120.570 0.069 0.000 2.163 58 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 58 I C 2.534 178.718 176.117 0.112 0.000 1.085 58 I CA 1.259 62.603 61.300 0.074 0.000 1.347 58 I CB -0.299 37.725 38.000 0.041 0.000 1.044 58 I HN 0.364 nan 8.210 nan 0.000 0.408 59 M N -0.059 119.603 119.600 0.104 0.000 2.202 59 M HA -0.234 4.246 4.480 -0.000 0.000 0.262 59 M C 1.958 178.378 176.300 0.200 0.000 1.063 59 M CA 1.687 57.078 55.300 0.152 0.000 1.097 59 M CB -1.683 30.987 32.600 0.118 0.000 1.382 59 M HN 0.254 nan 8.290 nan 0.000 0.413 60 N N 0.076 118.872 118.700 0.161 0.000 2.142 60 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 60 N C 1.672 177.262 175.510 0.132 0.000 1.023 60 N CA 1.550 54.700 53.050 0.167 0.000 0.852 60 N CB 0.028 38.619 38.487 0.174 0.000 0.998 60 N HN 0.164 nan 8.380 nan 0.000 0.424 61 S N -0.130 115.649 115.700 0.130 0.000 2.353 61 S HA -0.139 4.331 4.470 -0.000 0.000 0.222 61 S C 1.611 176.283 174.600 0.121 0.000 1.035 61 S CA 1.111 59.378 58.200 0.112 0.000 1.025 61 S CB -0.598 62.667 63.200 0.107 0.000 0.902 61 S HN 0.475 nan 8.310 nan 0.000 0.440 62 F N 2.834 122.786 119.950 0.004 0.000 2.043 62 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 62 F C 2.157 177.934 175.800 -0.038 0.000 1.121 62 F CA 1.477 59.470 58.000 -0.011 0.000 1.199 62 F CB -0.993 37.999 39.000 -0.012 0.000 0.968 62 F HN -0.013 nan 8.300 nan 0.000 0.478 63 V N 1.419 121.158 119.914 -0.292 0.000 2.252 63 V HA -0.406 3.714 4.120 -0.000 0.000 0.249 63 V C 2.386 178.243 176.094 -0.394 0.000 1.056 63 V CA 2.387 64.369 62.300 -0.529 0.000 1.022 63 V CB -0.975 30.488 31.823 -0.600 0.000 0.641 63 V HN 0.443 nan 8.190 nan 0.000 0.445 64 N N -0.065 118.516 118.700 -0.199 0.000 2.120 64 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 64 N C 1.687 177.215 175.510 0.030 0.000 1.024 64 N CA 1.822 54.857 53.050 -0.025 0.000 0.852 64 N CB -0.495 38.026 38.487 0.056 0.000 1.003 64 N HN 0.609 nan 8.380 nan 0.000 0.424 65 D N 0.945 121.322 120.400 -0.039 0.000 2.108 65 D HA -0.123 4.517 4.640 -0.000 0.000 0.190 65 D C 1.960 178.210 176.300 -0.083 0.000 0.995 65 D CA 1.121 55.101 54.000 -0.034 0.000 0.834 65 D CB -0.171 40.617 40.800 -0.021 0.000 0.967 65 D HN -0.058 nan 8.370 nan 0.000 0.446 66 V N 0.281 120.056 119.914 -0.232 0.000 2.332 66 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 66 V C 2.267 178.280 176.094 -0.134 0.000 1.055 66 V CA 1.877 64.031 62.300 -0.244 0.000 1.038 66 V CB -0.861 30.675 31.823 -0.478 0.000 0.651 66 V HN 0.272 nan 8.190 nan 0.000 0.450 67 F N 1.512 121.321 119.950 -0.234 0.000 2.069 67 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 67 F C 2.393 178.132 175.800 -0.102 0.000 1.113 67 F CA 2.355 60.262 58.000 -0.155 0.000 1.214 67 F CB -0.259 38.663 39.000 -0.129 0.000 0.978 67 F HN 0.191 nan 8.300 nan 0.000 0.474 68 E N -0.222 119.987 120.200 0.015 0.000 2.204 68 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 68 E C 2.275 178.783 176.600 -0.153 0.000 0.990 68 E CA 0.950 57.301 56.400 -0.081 0.000 0.821 68 E CB -0.122 29.611 29.700 0.056 0.000 0.750 68 E HN 0.439 nan 8.360 nan 0.000 0.477 69 R N 0.268 120.691 120.500 -0.127 0.000 2.062 69 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 69 R C 2.371 178.579 176.300 -0.153 0.000 1.128 69 R CA 0.987 57.018 56.100 -0.115 0.000 0.960 69 R CB -0.271 29.978 30.300 -0.084 0.000 0.855 69 R HN 0.222 nan 8.270 nan 0.000 0.432 70 I N 0.642 121.094 120.570 -0.197 0.000 2.252 70 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 70 I C 2.580 178.537 176.117 -0.267 0.000 1.102 70 I CA 1.109 62.284 61.300 -0.209 0.000 1.385 70 I CB -0.353 37.523 38.000 -0.206 0.000 1.064 70 I HN 0.161 nan 8.210 nan 0.000 0.414 71 A N 0.777 123.353 122.820 -0.407 0.000 1.933 71 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 71 A C 2.389 179.805 177.584 -0.279 0.000 1.175 71 A CA 1.798 53.584 52.037 -0.419 0.000 0.628 71 A CB -1.290 17.313 19.000 -0.662 0.000 0.814 71 A HN 0.464 nan 8.150 nan 0.000 0.444 72 G N -0.529 108.130 108.800 -0.236 0.000 2.404 72 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 72 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 72 G C 1.423 176.208 174.900 -0.191 0.000 1.174 72 G CA 0.940 45.929 45.100 -0.185 0.000 0.780 72 G HN 0.416 nan 8.290 nan 0.000 0.537 73 E N 1.025 121.126 120.200 -0.165 0.000 2.033 73 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 73 E C 3.006 179.493 176.600 -0.189 0.000 1.011 73 E CA 1.263 57.575 56.400 -0.148 0.000 0.815 73 E CB -0.922 28.713 29.700 -0.108 0.000 0.755 73 E HN 0.291 nan 8.360 nan 0.000 0.451 74 A N 1.030 123.741 122.820 -0.181 0.000 1.884 74 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 74 A C 2.462 179.914 177.584 -0.220 0.000 1.197 74 A CA 2.754 54.686 52.037 -0.175 0.000 0.637 74 A CB -1.051 17.849 19.000 -0.166 0.000 0.827 74 A HN 0.309 nan 8.150 nan 0.000 0.450 75 S N -0.822 114.725 115.700 -0.254 0.000 2.369 75 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 75 S C 2.203 176.506 174.600 -0.494 0.000 1.043 75 S CA 1.944 59.943 58.200 -0.336 0.000 1.074 75 S CB -0.357 62.650 63.200 -0.322 0.000 0.962 75 S HN 0.615 nan 8.310 nan 0.000 0.433 76 R N -0.144 120.048 120.500 -0.512 0.000 2.081 76 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 76 R C 2.332 177.984 176.300 -1.081 0.000 1.131 76 R CA 1.479 57.094 56.100 -0.808 0.000 0.960 76 R CB -0.612 29.282 30.300 -0.677 0.000 0.856 76 R HN 0.369 nan 8.270 nan 0.000 0.436 77 L N 0.753 121.621 121.223 -0.592 0.000 2.013 77 L HA -0.197 4.142 4.340 -0.000 0.000 0.212 77 L C 2.223 178.990 176.870 -0.170 0.000 1.073 77 L CA 2.157 56.820 54.840 -0.295 0.000 0.753 77 L CB -0.922 41.063 42.059 -0.123 0.000 0.890 77 L HN 0.187 nan 8.230 nan 0.000 0.432 78 A N -1.510 121.221 122.820 -0.149 0.000 1.883 78 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 78 A C 2.203 179.851 177.584 0.106 0.000 1.186 78 A CA 1.997 54.028 52.037 -0.009 0.000 0.624 78 A CB -1.081 17.927 19.000 0.012 0.000 0.822 78 A HN 0.732 nan 8.150 nan 0.000 0.444 79 H N -2.666 116.319 119.070 -0.142 0.000 2.357 79 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 79 H C 1.887 177.268 175.328 0.089 0.000 1.082 79 H CA 1.283 57.302 56.048 -0.048 0.000 1.342 79 H CB -0.179 29.544 29.762 -0.065 0.000 1.389 79 H HN 0.566 nan 8.280 nan 0.000 0.511 80 Y N 0.936 121.303 120.300 0.112 0.000 2.365 80 Y HA -0.166 4.384 4.550 -0.000 0.000 0.287 80 Y C 1.525 177.446 175.900 0.035 0.000 1.162 80 Y CA 0.775 58.906 58.100 0.052 0.000 1.260 80 Y CB -0.378 38.098 38.460 0.026 0.000 0.976 80 Y HN 0.349 nan 8.280 nan 0.000 0.548 81 N N -0.294 118.519 118.700 0.190 0.000 2.235 81 N HA 0.041 4.781 4.740 -0.000 0.000 0.231 81 N C -0.127 175.422 175.510 0.065 0.000 1.177 81 N CA 0.015 53.128 53.050 0.105 0.000 0.874 81 N CB 0.393 38.929 38.487 0.080 0.000 1.097 81 N HN 0.182 nan 8.380 nan 0.000 0.518 82 K N 0.586 121.024 120.400 0.062 0.000 3.035 82 K HA -0.210 4.110 4.320 -0.000 0.000 0.262 82 K C -0.370 176.234 176.600 0.006 0.000 1.024 82 K CA 0.663 56.958 56.287 0.013 0.000 0.748 82 K CB -0.958 31.546 32.500 0.007 0.000 1.247 82 K HN 0.149 nan 8.250 nan 0.000 0.482 83 R N 0.157 120.673 120.500 0.027 0.000 2.368 83 R HA 0.214 4.554 4.340 -0.000 0.000 0.302 83 R C 1.134 177.451 176.300 0.028 0.000 1.002 83 R CA 0.134 56.248 56.100 0.024 0.000 0.929 83 R CB 1.111 31.429 30.300 0.030 0.000 1.073 83 R HN 0.258 nan 8.270 nan 0.000 0.464 84 S N -1.139 114.568 115.700 0.012 0.000 2.523 84 S HA 0.048 4.518 4.470 -0.000 0.000 0.217 84 S C 0.522 175.136 174.600 0.023 0.000 0.996 84 S CA -0.113 58.095 58.200 0.014 0.000 0.921 84 S CB 0.217 63.412 63.200 -0.008 0.000 0.829 84 S HN 0.634 nan 8.310 nan 0.000 0.495 85 T N 0.165 114.729 114.554 0.016 0.000 2.856 85 T HA 0.722 5.072 4.350 -0.000 0.000 0.283 85 T C -0.570 174.129 174.700 -0.000 0.000 1.008 85 T CA -0.886 61.219 62.100 0.008 0.000 0.997 85 T CB 1.091 69.963 68.868 0.005 0.000 0.992 85 T HN 0.213 nan 8.240 nan 0.000 0.454 86 I N 4.237 124.799 120.570 -0.012 0.000 2.307 86 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 86 I C 1.055 177.155 176.117 -0.029 0.000 1.021 86 I CA -0.554 60.727 61.300 -0.031 0.000 1.224 86 I CB 1.173 39.141 38.000 -0.055 0.000 1.376 86 I HN 0.940 nan 8.210 nan 0.000 0.470 87 T N 0.613 115.152 114.554 -0.025 0.000 2.922 87 T HA 0.200 4.550 4.350 -0.000 0.000 0.281 87 T C 1.335 176.017 174.700 -0.030 0.000 1.005 87 T CA -0.149 61.938 62.100 -0.021 0.000 0.982 87 T CB 1.472 70.334 68.868 -0.009 0.000 1.158 87 T HN 0.549 nan 8.240 nan 0.000 0.566 88 S N -0.123 115.562 115.700 -0.026 0.000 2.402 88 S HA -0.241 4.229 4.470 -0.000 0.000 0.233 88 S C 2.025 176.610 174.600 -0.026 0.000 1.030 88 S CA 1.172 59.354 58.200 -0.030 0.000 1.003 88 S CB -0.769 62.418 63.200 -0.021 0.000 0.813 88 S HN 0.768 nan 8.310 nan 0.000 0.477 89 R N 1.234 121.724 120.500 -0.018 0.000 2.092 89 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 89 R C 2.083 178.370 176.300 -0.022 0.000 1.119 89 R CA 1.552 57.644 56.100 -0.014 0.000 0.970 89 R CB -0.137 30.159 30.300 -0.006 0.000 0.864 89 R HN 0.477 nan 8.270 nan 0.000 0.440 90 E N 0.896 121.077 120.200 -0.031 0.000 2.047 90 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 90 E C 2.078 178.644 176.600 -0.057 0.000 0.987 90 E CA 0.836 57.209 56.400 -0.045 0.000 0.799 90 E CB -0.343 29.322 29.700 -0.058 0.000 0.752 90 E HN 0.323 nan 8.360 nan 0.000 0.449 91 I N 1.652 122.184 120.570 -0.063 0.000 2.151 91 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 91 I C 2.649 178.733 176.117 -0.054 0.000 1.080 91 I CA 1.383 62.641 61.300 -0.072 0.000 1.339 91 I CB -1.326 36.632 38.000 -0.069 0.000 1.039 91 I HN 0.223 nan 8.210 nan 0.000 0.409 92 Q N 0.684 120.461 119.800 -0.038 0.000 2.061 92 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 92 Q C 2.206 178.191 176.000 -0.025 0.000 0.984 92 Q CA 3.128 58.916 55.803 -0.026 0.000 0.846 92 Q CB -0.006 28.723 28.738 -0.016 0.000 0.902 92 Q HN 0.687 nan 8.270 nan 0.000 0.421 93 T N -1.955 112.585 114.554 -0.024 0.000 2.951 93 T HA 0.085 4.435 4.350 -0.000 0.000 0.268 93 T C 1.844 176.529 174.700 -0.026 0.000 1.073 93 T CA 0.786 62.875 62.100 -0.018 0.000 1.134 93 T CB -0.346 68.518 68.868 -0.007 0.000 0.884 93 T HN 0.353 nan 8.240 nan 0.000 0.479 94 A N 1.545 124.339 122.820 -0.044 0.000 1.883 94 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 94 A C 2.617 180.171 177.584 -0.050 0.000 1.186 94 A CA 1.700 53.702 52.037 -0.059 0.000 0.624 94 A CB -1.254 17.691 19.000 -0.091 0.000 0.822 94 A HN 0.388 nan 8.150 nan 0.000 0.444 95 V N 0.404 120.290 119.914 -0.047 0.000 2.287 95 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 95 V C 2.736 178.816 176.094 -0.023 0.000 1.053 95 V CA 2.223 64.501 62.300 -0.036 0.000 1.027 95 V CB -0.822 30.984 31.823 -0.029 0.000 0.646 95 V HN 0.495 nan 8.190 nan 0.000 0.447 96 R N -0.413 120.075 120.500 -0.020 0.000 2.096 96 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 96 R C 2.228 178.521 176.300 -0.012 0.000 1.127 96 R CA 1.296 57.387 56.100 -0.014 0.000 0.968 96 R CB -0.650 29.643 30.300 -0.012 0.000 0.861 96 R HN 0.441 nan 8.270 nan 0.000 0.440 97 L N 0.227 121.443 121.223 -0.012 0.000 2.156 97 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 97 L C 2.329 179.193 176.870 -0.009 0.000 1.095 97 L CA 0.657 55.493 54.840 -0.007 0.000 0.770 97 L CB -0.193 41.864 42.059 -0.003 0.000 0.914 97 L HN 0.107 nan 8.230 nan 0.000 0.439 98 L N -1.003 120.209 121.223 -0.017 0.000 2.221 98 L HA 0.159 4.499 4.340 -0.000 0.000 0.202 98 L C 0.740 177.606 176.870 -0.006 0.000 1.074 98 L CA 0.754 55.584 54.840 -0.016 0.000 0.795 98 L CB 0.297 42.337 42.059 -0.032 0.000 0.960 98 L HN -0.055 nan 8.230 nan 0.000 0.458 99 L N 2.210 123.430 121.223 -0.005 0.000 2.326 99 L HA 0.337 4.677 4.340 -0.000 0.000 0.278 99 L C -1.946 174.926 176.870 0.004 0.000 1.092 99 L CA -1.985 52.859 54.840 0.007 0.000 0.810 99 L CB 0.248 42.313 42.059 0.010 0.000 1.153 99 L HN 0.052 nan 8.230 nan 0.000 0.439 100 P HA 0.056 nan 4.420 nan 0.000 0.272 100 P C 0.716 178.012 177.300 -0.008 0.000 1.230 100 P CA -0.092 63.010 63.100 0.003 0.000 0.788 100 P CB 0.760 32.465 31.700 0.009 0.000 0.949 101 G N 1.945 110.735 108.800 -0.016 0.000 3.809 101 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.276 101 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.276 101 G C 1.275 176.140 174.900 -0.057 0.000 0.867 101 G CA 1.634 46.715 45.100 -0.032 0.000 0.724 101 G HN 0.563 nan 8.290 nan 0.000 1.380 102 E N -0.377 119.782 120.200 -0.069 0.000 2.160 102 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 102 E C 2.520 179.032 176.600 -0.147 0.000 0.991 102 E CA 1.038 57.353 56.400 -0.141 0.000 0.810 102 E CB -0.354 29.285 29.700 -0.100 0.000 0.742 102 E HN 0.326 nan 8.360 nan 0.000 0.466 103 L N -0.242 120.964 121.223 -0.029 0.000 2.056 103 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 103 L C 2.120 179.003 176.870 0.021 0.000 1.078 103 L CA 1.936 56.798 54.840 0.037 0.000 0.749 103 L CB -1.080 41.010 42.059 0.051 0.000 0.901 103 L HN 0.186 nan 8.230 nan 0.000 0.433 104 A N -0.755 122.059 122.820 -0.009 0.000 1.902 104 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 104 A C 2.420 179.990 177.584 -0.024 0.000 1.181 104 A CA 1.991 54.022 52.037 -0.011 0.000 0.623 104 A CB -0.563 18.426 19.000 -0.018 0.000 0.818 104 A HN 0.438 nan 8.150 nan 0.000 0.443 105 K N -0.922 119.432 120.400 -0.078 0.000 2.032 105 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 105 K C 1.867 178.430 176.600 -0.061 0.000 1.048 105 K CA 2.063 58.282 56.287 -0.113 0.000 0.927 105 K CB -0.370 31.995 32.500 -0.224 0.000 0.712 105 K HN 0.749 nan 8.250 nan 0.000 0.441 106 H N -0.864 118.209 119.070 0.004 0.000 2.357 106 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 106 H C 2.042 177.372 175.328 0.004 0.000 1.082 106 H CA 0.814 56.865 56.048 0.005 0.000 1.342 106 H CB 0.028 29.793 29.762 0.006 0.000 1.389 106 H HN 0.394 nan 8.280 nan 0.000 0.511 107 A N 0.681 123.572 122.820 0.118 0.000 1.908 107 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 107 A C 2.564 180.173 177.584 0.041 0.000 1.181 107 A CA 1.777 53.852 52.037 0.063 0.000 0.627 107 A CB -0.921 18.102 19.000 0.039 0.000 0.818 107 A HN 0.224 nan 8.150 nan 0.000 0.445 108 V N -0.184 119.750 119.914 0.033 0.000 2.287 108 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 108 V C 2.796 178.907 176.094 0.029 0.000 1.053 108 V CA 2.375 64.687 62.300 0.020 0.000 1.027 108 V CB -0.998 30.830 31.823 0.009 0.000 0.646 108 V HN 0.570 nan 8.190 nan 0.000 0.447 109 S N -0.646 115.084 115.700 0.049 0.000 2.353 109 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 109 S C 1.984 176.608 174.600 0.039 0.000 1.035 109 S CA 1.617 59.848 58.200 0.051 0.000 1.025 109 S CB -0.356 62.893 63.200 0.083 0.000 0.902 109 S HN 0.635 nan 8.310 nan 0.000 0.440 110 E N 0.610 120.835 120.200 0.042 0.000 2.058 110 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 110 E C 2.354 178.965 176.600 0.018 0.000 0.997 110 E CA 1.252 57.667 56.400 0.026 0.000 0.801 110 E CB -0.703 29.012 29.700 0.025 0.000 0.746 110 E HN 0.554 nan 8.360 nan 0.000 0.450 111 G N 1.043 109.852 108.800 0.014 0.000 2.480 111 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 111 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 111 G C 1.696 176.600 174.900 0.006 0.000 1.200 111 G CA 1.791 46.892 45.100 0.003 0.000 0.782 111 G HN 0.231 nan 8.290 nan 0.000 0.554 112 T N 0.613 115.174 114.554 0.012 0.000 2.665 112 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 112 T C 2.175 176.890 174.700 0.024 0.000 1.035 112 T CA 1.624 63.734 62.100 0.017 0.000 1.151 112 T CB -0.245 68.634 68.868 0.018 0.000 0.862 112 T HN 0.346 nan 8.240 nan 0.000 0.438 113 K N 0.977 121.391 120.400 0.024 0.000 2.015 113 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 113 K C 2.590 179.211 176.600 0.035 0.000 1.052 113 K CA 1.662 57.965 56.287 0.028 0.000 0.937 113 K CB -0.467 32.047 32.500 0.024 0.000 0.719 113 K HN 0.314 nan 8.250 nan 0.000 0.446 114 A N 0.516 123.354 122.820 0.030 0.000 1.883 114 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 114 A C 2.306 179.926 177.584 0.060 0.000 1.186 114 A CA 1.940 53.999 52.037 0.037 0.000 0.624 114 A CB -0.786 18.221 19.000 0.012 0.000 0.822 114 A HN 0.213 nan 8.150 nan 0.000 0.444 115 V N -0.225 119.712 119.914 0.039 0.000 2.255 115 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 115 V C 2.768 178.932 176.094 0.116 0.000 1.051 115 V CA 2.576 64.914 62.300 0.064 0.000 1.018 115 V CB -1.398 30.442 31.823 0.028 0.000 0.641 115 V HN 0.634 nan 8.190 nan 0.000 0.445 116 T N -0.438 114.160 114.554 0.074 0.000 2.665 116 T HA -0.319 4.031 4.350 -0.000 0.000 0.268 116 T C 1.958 176.702 174.700 0.073 0.000 1.035 116 T CA 2.143 64.281 62.100 0.064 0.000 1.151 116 T CB -0.279 68.614 68.868 0.042 0.000 0.862 116 T HN 0.451 nan 8.240 nan 0.000 0.438 117 K N -0.375 120.072 120.400 0.078 0.000 2.057 117 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 117 K C 2.229 178.891 176.600 0.104 0.000 1.049 117 K CA 1.218 57.549 56.287 0.074 0.000 0.931 117 K CB -0.303 32.237 32.500 0.067 0.000 0.714 117 K HN 0.431 nan 8.250 nan 0.000 0.440 118 Y N 1.756 122.060 120.300 0.006 0.000 2.097 118 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 118 Y C 2.358 178.261 175.900 0.005 0.000 1.152 118 Y CA 2.573 60.677 58.100 0.006 0.000 1.136 118 Y CB -0.768 37.695 38.460 0.005 0.000 0.975 118 Y HN 0.244 nan 8.280 nan 0.000 0.498 119 T N -2.976 111.632 114.554 0.090 0.000 3.025 119 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 119 T C 1.807 176.467 174.700 -0.068 0.000 1.126 119 T CA 1.227 63.313 62.100 -0.023 0.000 1.105 119 T CB -0.662 68.247 68.868 0.068 0.000 0.884 119 T HN 0.299 nan 8.240 nan 0.000 0.522 120 S N 1.367 117.040 115.700 -0.045 0.000 2.555 120 S HA 0.414 4.884 4.470 -0.000 0.000 0.230 120 S C 1.108 175.666 174.600 -0.070 0.000 0.978 120 S CA 0.218 58.394 58.200 -0.039 0.000 0.934 120 S CB -0.368 62.825 63.200 -0.012 0.000 0.766 120 S HN 0.852 nan 8.310 nan 0.000 0.533 121 A N 2.131 124.872 122.820 -0.132 0.000 2.302 121 A HA 0.425 4.745 4.320 -0.000 0.000 0.295 121 A C 0.333 177.841 177.584 -0.127 0.000 1.235 121 A CA -0.451 51.501 52.037 -0.142 0.000 0.876 121 A CB 0.270 19.137 19.000 -0.221 0.000 1.133 121 A HN 0.348 nan 8.150 nan 0.000 0.533 122 K N 0.000 120.352 120.400 -0.081 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 122 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543