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 1c1y_1_B DATA FIRST_RESID 55 DATA SEQUENCE SNTIRVFLPN KQRTVVNVRN GMSLHDCLMK ALKVRGLQPE CCAVFRLLHE DATA SEQUENCE HKGKKARLDW NTDAASLIGE ELQVDFL 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 55 S HA 0.000 nan 4.470 nan 0.000 0.000 55 S C 0.000 174.603 174.600 0.005 0.000 0.000 55 S CA 0.000 58.202 58.200 0.004 0.000 0.000 55 S CB 0.000 63.202 63.200 0.003 0.000 0.000 56 N N 3.237 121.939 118.700 0.004 0.000 3.245 56 N HA 0.216 4.956 4.740 0.001 0.000 0.296 56 N C 0.103 175.616 175.510 0.004 0.000 1.254 56 N CA -0.104 52.949 53.050 0.006 0.000 1.190 56 N CB 0.477 38.968 38.487 0.006 0.000 1.460 56 N HN 0.791 nan 8.380 nan 0.000 0.538 57 T N -2.398 112.158 114.554 0.003 0.000 2.926 57 T HA 0.788 5.139 4.350 0.001 0.000 0.289 57 T C -0.051 174.648 174.700 -0.002 0.000 1.054 57 T CA -0.763 61.336 62.100 -0.002 0.000 1.015 57 T CB 1.708 70.571 68.868 -0.008 0.000 1.167 57 T HN 0.031 nan 8.240 nan 0.000 0.526 58 I N 0.537 121.100 120.570 -0.011 0.000 2.607 58 I HA 0.457 4.627 4.170 0.001 0.000 0.290 58 I C -0.300 175.789 176.117 -0.047 0.000 1.129 58 I CA -0.955 60.337 61.300 -0.014 0.000 1.042 58 I CB 2.562 40.557 38.000 -0.009 0.000 1.242 58 I HN 0.641 nan 8.210 nan 0.000 0.421 59 R N 5.369 125.830 120.500 -0.066 0.000 2.312 59 R HA 0.736 5.077 4.340 0.001 0.000 0.311 59 R C -1.665 174.494 176.300 -0.235 0.000 1.004 59 R CA -0.345 55.650 56.100 -0.175 0.000 0.902 59 R CB 1.403 31.583 30.300 -0.200 0.000 1.073 59 R HN 0.467 nan 8.270 nan 0.000 0.457 60 V N 5.829 125.552 119.914 -0.318 0.000 2.483 60 V HA 0.382 4.502 4.120 0.001 0.000 0.297 60 V C -0.859 175.020 176.094 -0.359 0.000 1.027 60 V CA -0.736 61.422 62.300 -0.237 0.000 0.855 60 V CB 1.459 33.231 31.823 -0.085 0.000 0.995 60 V HN 0.618 nan 8.190 nan 0.000 0.424 61 F N 5.127 125.087 119.950 0.016 0.000 2.420 61 F HA 0.609 5.137 4.527 0.000 0.000 0.352 61 F C 0.304 176.105 175.800 0.003 0.000 1.108 61 F CA -0.222 57.785 58.000 0.011 0.000 1.162 61 F CB 0.816 39.824 39.000 0.013 0.000 1.118 61 F HN 0.214 nan 8.300 nan 0.000 0.510 62 L N 4.036 125.332 121.223 0.122 0.000 2.304 62 L HA 0.598 4.938 4.340 0.001 0.000 0.268 62 L C -2.317 174.575 176.870 0.037 0.000 1.010 62 L CA -2.392 52.475 54.840 0.045 0.000 0.813 62 L CB 1.383 43.447 42.059 0.009 0.000 1.315 62 L HN 0.326 nan 8.230 nan 0.000 0.445 63 P HA 0.031 nan 4.420 nan 0.000 0.270 63 P C -0.287 177.056 177.300 0.072 0.000 1.223 63 P CA 0.163 63.255 63.100 -0.012 0.000 0.785 63 P CB 0.248 31.838 31.700 -0.183 0.000 0.923 64 N N 1.113 119.881 118.700 0.113 0.000 2.754 64 N HA -0.219 4.521 4.740 0.001 0.000 0.248 64 N C -0.783 174.773 175.510 0.078 0.000 1.093 64 N CA 1.102 54.213 53.050 0.101 0.000 0.699 64 N CB -1.676 36.877 38.487 0.110 0.000 1.016 64 N HN 0.522 nan 8.380 nan 0.000 0.552 65 K N -1.726 118.722 120.400 0.079 0.000 3.077 65 K HA -0.295 4.025 4.320 0.001 0.000 0.264 65 K C -0.267 176.387 176.600 0.090 0.000 1.008 65 K CA 1.260 57.598 56.287 0.084 0.000 0.740 65 K CB -1.225 31.314 32.500 0.065 0.000 1.273 65 K HN 0.669 nan 8.250 nan 0.000 0.477 66 Q N 0.177 120.028 119.800 0.086 0.000 2.240 66 Q HA 0.607 4.948 4.340 0.001 0.000 0.260 66 Q C -0.063 175.972 176.000 0.058 0.000 1.018 66 Q CA -1.090 54.750 55.803 0.062 0.000 0.898 66 Q CB 1.890 30.652 28.738 0.040 0.000 1.301 66 Q HN 0.410 nan 8.270 nan 0.000 0.469 67 R N -1.184 119.316 120.500 -0.001 0.000 2.716 67 R HA 0.746 5.086 4.340 0.001 0.000 0.271 67 R C -1.515 174.722 176.300 -0.104 0.000 1.028 67 R CA -0.729 55.312 56.100 -0.099 0.000 0.883 67 R CB 1.909 32.097 30.300 -0.186 0.000 1.250 67 R HN 0.553 nan 8.270 nan 0.000 0.465 68 T N 0.365 114.827 114.554 -0.154 0.000 2.889 68 T HA 0.497 4.848 4.350 0.001 0.000 0.315 68 T C -1.768 172.855 174.700 -0.129 0.000 1.291 68 T CA -0.554 61.484 62.100 -0.104 0.000 1.028 68 T CB 1.934 70.766 68.868 -0.061 0.000 1.235 68 T HN 0.372 nan 8.240 nan 0.000 0.491 69 V N 4.431 124.292 119.914 -0.088 0.000 2.444 69 V HA 0.678 4.798 4.120 0.001 0.000 0.294 69 V C 0.057 176.125 176.094 -0.044 0.000 1.022 69 V CA -0.651 61.603 62.300 -0.077 0.000 0.850 69 V CB 1.397 33.181 31.823 -0.066 0.000 0.992 69 V HN 0.840 nan 8.190 nan 0.000 0.426 70 V N 2.141 122.035 119.914 -0.033 0.000 2.769 70 V HA 0.675 4.796 4.120 0.001 0.000 0.312 70 V C -0.111 175.979 176.094 -0.007 0.000 1.058 70 V CA -0.968 61.323 62.300 -0.014 0.000 0.952 70 V CB 1.999 33.821 31.823 -0.003 0.000 1.019 70 V HN 0.719 nan 8.190 nan 0.000 0.445 71 N N 1.502 120.201 118.700 -0.001 0.000 2.529 71 N HA 0.497 5.238 4.740 0.001 0.000 0.278 71 N C -0.870 174.645 175.510 0.009 0.000 1.146 71 N CA -0.161 52.890 53.050 0.002 0.000 0.980 71 N CB 1.987 40.476 38.487 0.003 0.000 1.124 71 N HN 0.643 nan 8.380 nan 0.000 0.458 72 V N 3.072 122.991 119.914 0.009 0.000 2.409 72 V HA 0.389 4.509 4.120 0.001 0.000 0.291 72 V C 0.277 176.378 176.094 0.012 0.000 1.020 72 V CA -0.645 61.663 62.300 0.014 0.000 0.848 72 V CB 1.378 33.209 31.823 0.013 0.000 0.990 72 V HN 0.491 nan 8.190 nan 0.000 0.430 73 R N 3.280 123.788 120.500 0.014 0.000 2.445 73 R HA 0.406 4.747 4.340 0.001 0.000 0.308 73 R C 0.043 176.351 176.300 0.013 0.000 0.961 73 R CA -0.614 55.493 56.100 0.012 0.000 0.862 73 R CB 1.307 31.613 30.300 0.011 0.000 1.144 73 R HN 0.737 nan 8.270 nan 0.000 0.447 74 N N 1.034 119.740 118.700 0.010 0.000 2.292 74 N HA -0.118 4.622 4.740 0.001 0.000 0.258 74 N C 0.859 176.375 175.510 0.011 0.000 1.261 74 N CA 1.468 54.524 53.050 0.010 0.000 0.845 74 N CB 0.553 39.044 38.487 0.008 0.000 1.064 74 N HN 0.931 nan 8.380 nan 0.000 0.471 75 G N 1.884 110.691 108.800 0.012 0.000 2.279 75 G HA2 -0.270 3.690 3.960 0.001 0.000 0.223 75 G HA3 -0.270 3.690 3.960 0.001 0.000 0.223 75 G C 0.218 175.127 174.900 0.016 0.000 1.015 75 G CA -0.338 44.768 45.100 0.011 0.000 0.621 75 G HN 0.487 nan 8.290 nan 0.000 0.506 76 M N 1.977 121.590 119.600 0.022 0.000 2.245 76 M HA 0.470 4.951 4.480 0.001 0.000 0.344 76 M C 0.675 177.001 176.300 0.043 0.000 1.170 76 M CA 0.334 55.654 55.300 0.033 0.000 1.135 76 M CB 1.052 33.675 32.600 0.038 0.000 1.574 76 M HN 0.190 nan 8.290 nan 0.000 0.452 77 S N 1.524 117.261 115.700 0.061 0.000 2.693 77 S HA 0.239 4.709 4.470 0.001 0.000 0.276 77 S C 0.778 175.455 174.600 0.128 0.000 1.192 77 S CA -0.851 57.398 58.200 0.083 0.000 0.994 77 S CB 1.313 64.566 63.200 0.089 0.000 1.012 77 S HN 0.679 nan 8.310 nan 0.000 0.550 78 L N 1.651 122.961 121.223 0.146 0.000 2.043 78 L HA -0.160 4.180 4.340 0.001 0.000 0.212 78 L C 2.031 179.093 176.870 0.321 0.000 1.075 78 L CA 2.183 57.128 54.840 0.174 0.000 0.752 78 L CB -1.097 41.024 42.059 0.102 0.000 0.891 78 L HN 0.934 nan 8.230 nan 0.000 0.432 79 H N -1.086 118.160 119.070 0.293 0.000 2.352 79 H HA -0.175 4.382 4.556 0.001 0.000 0.299 79 H C 1.781 177.160 175.328 0.084 0.000 1.097 79 H CA 1.910 58.090 56.048 0.220 0.000 1.311 79 H CB 0.169 29.997 29.762 0.109 0.000 1.377 79 H HN 0.451 nan 8.280 nan 0.000 0.504 80 D N -0.167 120.401 120.400 0.280 0.000 2.097 80 D HA -0.169 4.471 4.640 0.001 0.000 0.197 80 D C 2.515 178.882 176.300 0.112 0.000 0.984 80 D CA 1.526 55.626 54.000 0.165 0.000 0.826 80 D CB -0.682 40.174 40.800 0.094 0.000 0.973 80 D HN 0.626 nan 8.370 nan 0.000 0.460 81 C N 0.013 119.374 119.300 0.103 0.000 2.432 81 C HA 0.123 4.583 4.460 0.001 0.000 0.282 81 C C 2.472 177.499 174.990 0.062 0.000 1.388 81 C CA -0.152 58.907 59.018 0.068 0.000 1.777 81 C CB -1.402 26.374 27.740 0.060 0.000 1.882 81 C HN 0.182 nan 8.230 nan 0.000 0.520 82 L N 0.041 121.316 121.223 0.087 0.000 2.640 82 L HA 0.187 4.528 4.340 0.001 0.000 0.230 82 L C 2.634 179.500 176.870 -0.006 0.000 1.123 82 L CA 0.233 55.111 54.840 0.063 0.000 0.900 82 L CB -0.443 41.710 42.059 0.157 0.000 1.146 82 L HN 0.387 nan 8.230 nan 0.000 0.484 83 M N 0.568 120.159 119.600 -0.014 0.000 2.110 83 M HA -0.316 4.165 4.480 0.001 0.000 0.257 83 M C 2.145 178.422 176.300 -0.037 0.000 1.071 83 M CA 2.115 57.386 55.300 -0.049 0.000 1.096 83 M CB -0.012 32.609 32.600 0.035 0.000 1.300 83 M HN 0.087 nan 8.290 nan 0.000 0.411 84 K N 0.030 120.424 120.400 -0.010 0.000 2.026 84 K HA -0.116 4.204 4.320 0.001 0.000 0.208 84 K C 2.052 178.644 176.600 -0.013 0.000 1.048 84 K CA 1.492 57.774 56.287 -0.009 0.000 0.929 84 K CB -0.407 32.093 32.500 -0.000 0.000 0.713 84 K HN 0.520 nan 8.250 nan 0.000 0.439 85 A N 1.451 124.265 122.820 -0.011 0.000 1.940 85 A HA -0.153 4.167 4.320 0.001 0.000 0.219 85 A C 2.112 179.687 177.584 -0.016 0.000 1.176 85 A CA 1.374 53.405 52.037 -0.011 0.000 0.631 85 A CB -0.612 18.383 19.000 -0.008 0.000 0.814 85 A HN 0.163 nan 8.150 nan 0.000 0.446 86 L N -1.138 120.065 121.223 -0.032 0.000 2.072 86 L HA -0.111 4.229 4.340 0.001 0.000 0.205 86 L C 2.600 179.448 176.870 -0.037 0.000 1.079 86 L CA 1.622 56.434 54.840 -0.047 0.000 0.752 86 L CB -0.456 41.538 42.059 -0.108 0.000 0.906 86 L HN 0.395 nan 8.230 nan 0.000 0.436 87 K N 0.584 120.960 120.400 -0.040 0.000 2.026 87 K HA -0.164 4.156 4.320 0.001 0.000 0.208 87 K C 1.918 178.513 176.600 -0.008 0.000 1.048 87 K CA 1.868 58.140 56.287 -0.025 0.000 0.929 87 K CB -0.041 32.445 32.500 -0.023 0.000 0.713 87 K HN 0.301 nan 8.250 nan 0.000 0.439 88 V N -1.443 118.467 119.914 -0.006 0.000 3.305 88 V HA -0.047 4.074 4.120 0.001 0.000 0.269 88 V C 1.316 177.414 176.094 0.008 0.000 1.157 88 V CA 1.138 63.439 62.300 0.001 0.000 1.157 88 V CB -0.591 31.232 31.823 0.000 0.000 0.772 88 V HN 0.214 nan 8.190 nan 0.000 0.498 89 R N 0.462 120.968 120.500 0.010 0.000 2.472 89 R HA 0.408 4.748 4.340 0.001 0.000 0.279 89 R C 1.511 177.835 176.300 0.040 0.000 0.953 89 R CA 0.433 56.548 56.100 0.025 0.000 1.088 89 R CB 0.689 31.003 30.300 0.023 0.000 1.197 89 R HN 0.644 nan 8.270 nan 0.000 0.536 90 G N 1.855 110.673 108.800 0.029 0.000 2.198 90 G HA2 -0.276 3.684 3.960 0.001 0.000 0.260 90 G HA3 -0.276 3.684 3.960 0.001 0.000 0.260 90 G C -0.039 174.898 174.900 0.063 0.000 1.025 90 G CA 0.134 45.257 45.100 0.038 0.000 0.769 90 G HN 0.159 nan 8.290 nan 0.000 0.507 91 L N -0.637 120.613 121.223 0.046 0.000 2.322 91 L HA 0.595 4.935 4.340 0.001 0.000 0.279 91 L C 0.519 177.383 176.870 -0.010 0.000 1.036 91 L CA -0.736 54.141 54.840 0.061 0.000 0.807 91 L CB 1.590 43.654 42.059 0.008 0.000 1.226 91 L HN 0.159 nan 8.230 nan 0.000 0.433 92 Q N 3.532 123.336 119.800 0.007 0.000 2.333 92 Q HA 0.262 4.602 4.340 0.001 0.000 0.268 92 Q C -1.691 174.205 176.000 -0.174 0.000 1.007 92 Q CA -1.823 53.929 55.803 -0.085 0.000 0.810 92 Q CB 2.538 31.258 28.738 -0.029 0.000 1.264 92 Q HN 0.347 nan 8.270 nan 0.000 0.452 93 P HA -0.271 nan 4.420 nan 0.000 0.216 93 P C 0.805 177.796 177.300 -0.515 0.000 1.150 93 P CA 1.478 64.072 63.100 -0.844 0.000 0.843 93 P CB 0.302 31.054 31.700 -1.579 0.000 0.787 94 E N -0.285 119.742 120.200 -0.289 0.000 2.338 94 E HA -0.119 4.231 4.350 0.001 0.000 0.197 94 E C 1.140 177.749 176.600 0.015 0.000 1.007 94 E CA 0.949 57.287 56.400 -0.104 0.000 0.849 94 E CB -1.156 28.509 29.700 -0.059 0.000 0.774 94 E HN 0.257 nan 8.360 nan 0.000 0.506 95 C N 0.978 120.304 119.300 0.044 0.000 2.855 95 C HA 0.386 4.846 4.460 0.001 0.000 0.279 95 C C 0.636 175.770 174.990 0.240 0.000 1.270 95 C CA -0.706 58.399 59.018 0.145 0.000 1.702 95 C CB -1.001 26.840 27.740 0.168 0.000 1.949 95 C HN 0.394 nan 8.230 nan 0.000 0.618 96 C N 0.675 120.101 119.300 0.211 0.000 2.848 96 C HA 0.881 5.342 4.460 0.001 0.000 0.317 96 C C 0.281 175.497 174.990 0.375 0.000 1.260 96 C CA -0.635 58.539 59.018 0.260 0.000 1.656 96 C CB 0.958 28.820 27.740 0.204 0.000 2.174 96 C HN 0.544 nan 8.230 nan 0.000 0.479 97 A N 0.607 123.546 122.820 0.199 0.000 2.350 97 A HA 0.801 5.122 4.320 0.001 0.000 0.324 97 A C -1.010 176.367 177.584 -0.346 0.000 1.118 97 A CA -0.433 51.540 52.037 -0.107 0.000 0.783 97 A CB 1.251 20.135 19.000 -0.194 0.000 1.236 97 A HN 1.088 nan 8.150 nan 0.000 0.457 98 V N 2.792 122.214 119.914 -0.821 0.000 2.495 98 V HA 0.824 4.944 4.120 0.001 0.000 0.298 98 V C -1.510 174.128 176.094 -0.761 0.000 1.031 98 V CA -0.631 61.218 62.300 -0.753 0.000 0.871 98 V CB 0.943 32.042 31.823 -1.207 0.000 0.988 98 V HN 0.706 nan 8.190 nan 0.000 0.432 99 F N 5.225 125.048 119.950 -0.211 0.000 2.561 99 F HA 0.647 5.174 4.527 0.000 0.000 0.321 99 F C 0.218 175.946 175.800 -0.119 0.000 1.065 99 F CA -0.768 57.144 58.000 -0.147 0.000 0.934 99 F CB 1.777 40.719 39.000 -0.097 0.000 1.215 99 F HN 0.393 nan 8.300 nan 0.000 0.471 100 R N 2.806 123.356 120.500 0.084 0.000 2.312 100 R HA 0.564 4.904 4.340 0.001 0.000 0.311 100 R C -1.390 174.906 176.300 -0.007 0.000 1.004 100 R CA -0.531 55.574 56.100 0.009 0.000 0.902 100 R CB 0.700 30.981 30.300 -0.031 0.000 1.073 100 R HN 0.756 nan 8.270 nan 0.000 0.457 101 L N 6.232 127.416 121.223 -0.065 0.000 2.319 101 L HA 0.256 4.597 4.340 0.001 0.000 0.280 101 L C -0.085 176.578 176.870 -0.345 0.000 1.099 101 L CA -0.409 54.333 54.840 -0.163 0.000 0.828 101 L CB 0.969 42.950 42.059 -0.129 0.000 1.150 101 L HN 0.504 nan 8.230 nan 0.000 0.442 102 L N 4.699 125.800 121.223 -0.203 0.000 2.315 102 L HA 0.195 4.535 4.340 0.001 0.000 0.278 102 L C 1.163 177.998 176.870 -0.058 0.000 1.088 102 L CA -0.598 54.170 54.840 -0.120 0.000 0.899 102 L CB 0.161 42.230 42.059 0.016 0.000 1.277 102 L HN 0.638 nan 8.230 nan 0.000 0.431 103 H N 0.916 120.023 119.070 0.061 0.000 2.421 103 H HA -0.095 4.461 4.556 0.000 0.000 0.298 103 H C 1.324 176.650 175.328 -0.004 0.000 1.087 103 H CA 1.095 57.158 56.048 0.026 0.000 1.330 103 H CB 0.335 30.108 29.762 0.017 0.000 1.388 103 H HN 0.525 nan 8.280 nan 0.000 0.526 104 E N 0.639 120.886 120.200 0.079 0.000 2.516 104 E HA -0.069 4.281 4.350 0.001 0.000 0.199 104 E C 0.324 176.691 176.600 -0.387 0.000 1.069 104 E CA 0.455 56.779 56.400 -0.127 0.000 0.876 104 E CB 0.077 29.678 29.700 -0.165 0.000 0.843 104 E HN 0.685 nan 8.360 nan 0.000 0.530 105 H N 0.262 119.341 119.070 0.015 0.000 2.651 105 H HA 0.210 4.767 4.556 0.001 0.000 0.241 105 H C -0.449 174.878 175.328 -0.002 0.000 1.225 105 H CA -0.286 55.762 56.048 0.000 0.000 0.942 105 H CB 0.304 30.059 29.762 -0.012 0.000 1.996 105 H HN -0.041 nan 8.280 nan 0.000 0.600 106 K N 0.863 121.304 120.400 0.068 0.000 4.387 106 K HA -0.205 4.115 4.320 0.001 0.000 0.290 106 K C 0.961 177.585 176.600 0.040 0.000 0.936 106 K CA 0.607 56.922 56.287 0.047 0.000 0.890 106 K CB -1.343 31.171 32.500 0.023 0.000 1.617 106 K HN 0.900 nan 8.250 nan 0.000 0.437 107 G N 0.905 109.739 108.800 0.056 0.000 2.212 107 G HA2 -0.410 3.551 3.960 0.001 0.000 0.267 107 G HA3 -0.410 3.551 3.960 0.001 0.000 0.267 107 G C 0.153 175.034 174.900 -0.032 0.000 1.002 107 G CA 0.996 46.105 45.100 0.013 0.000 0.729 107 G HN 0.544 nan 8.290 nan 0.000 0.517 108 K N 0.549 120.942 120.400 -0.011 0.000 2.401 108 K HA 0.308 4.628 4.320 0.001 0.000 0.278 108 K C 0.495 177.054 176.600 -0.069 0.000 1.018 108 K CA 0.035 56.297 56.287 -0.041 0.000 0.981 108 K CB 0.220 32.710 32.500 -0.017 0.000 0.933 108 K HN 0.259 nan 8.250 nan 0.000 0.477 109 K N 1.930 122.267 120.400 -0.105 0.000 2.156 109 K HA 0.395 4.715 4.320 0.001 0.000 0.271 109 K C -0.972 175.649 176.600 0.034 0.000 0.995 109 K CA -0.719 55.516 56.287 -0.086 0.000 0.890 109 K CB 1.853 34.156 32.500 -0.329 0.000 1.073 109 K HN 0.580 nan 8.250 nan 0.000 0.454 110 A N 3.262 126.158 122.820 0.127 0.000 2.311 110 A HA 0.329 4.649 4.320 0.001 0.000 0.306 110 A C -0.481 177.205 177.584 0.170 0.000 1.189 110 A CA -0.737 51.371 52.037 0.118 0.000 0.791 110 A CB 0.720 19.725 19.000 0.009 0.000 1.172 110 A HN 0.821 nan 8.150 nan 0.000 0.481 111 R N 2.310 122.894 120.500 0.140 0.000 2.537 111 R HA 0.466 4.807 4.340 0.001 0.000 0.280 111 R C -0.960 175.193 176.300 -0.245 0.000 1.058 111 R CA 0.220 56.177 56.100 -0.237 0.000 1.057 111 R CB 0.199 30.320 30.300 -0.298 0.000 0.973 111 R HN 0.709 nan 8.270 nan 0.000 0.438 112 L N 2.091 123.086 121.223 -0.379 0.000 2.319 112 L HA 0.364 4.704 4.340 0.001 0.000 0.267 112 L C -0.423 176.243 176.870 -0.341 0.000 1.011 112 L CA -1.198 53.465 54.840 -0.295 0.000 0.818 112 L CB 1.799 43.688 42.059 -0.283 0.000 1.316 112 L HN 0.652 nan 8.230 nan 0.000 0.432 113 D N -0.423 119.852 120.400 -0.209 0.000 2.302 113 D HA 0.069 4.710 4.640 0.001 0.000 0.248 113 D C 0.363 176.594 176.300 -0.115 0.000 1.094 113 D CA 0.069 53.993 54.000 -0.127 0.000 0.897 113 D CB 0.974 41.751 40.800 -0.038 0.000 1.200 113 D HN 0.305 nan 8.370 nan 0.000 0.429 114 W N 1.986 123.271 121.300 -0.026 0.000 2.468 114 W HA -0.033 4.628 4.660 0.001 0.000 0.262 114 W C 1.210 177.759 176.519 0.051 0.000 1.241 114 W CA 0.315 57.669 57.345 0.015 0.000 1.232 114 W CB -0.127 29.369 29.460 0.059 0.000 1.124 114 W HN 0.521 nan 8.180 nan 0.000 0.597 115 N N -1.207 117.628 118.700 0.224 0.000 2.322 115 N HA 0.012 4.753 4.740 0.001 0.000 0.194 115 N C 0.083 175.639 175.510 0.076 0.000 1.126 115 N CA 0.078 53.211 53.050 0.139 0.000 0.845 115 N CB 0.136 38.676 38.487 0.088 0.000 0.976 115 N HN -0.211 nan 8.380 nan 0.000 0.475 116 T N 0.888 115.472 114.554 0.050 0.000 2.946 116 T HA -0.090 4.260 4.350 0.001 0.000 0.311 116 T C 0.078 174.794 174.700 0.026 0.000 1.063 116 T CA 0.154 62.261 62.100 0.012 0.000 1.139 116 T CB 0.567 69.416 68.868 -0.032 0.000 0.994 116 T HN 0.166 nan 8.240 nan 0.000 0.547 117 D N 1.252 121.661 120.400 0.015 0.000 2.382 117 D HA 0.315 4.956 4.640 0.001 0.000 0.259 117 D C 1.097 177.406 176.300 0.016 0.000 1.224 117 D CA -0.014 53.997 54.000 0.018 0.000 0.894 117 D CB 0.460 41.267 40.800 0.011 0.000 1.127 117 D HN 0.499 nan 8.370 nan 0.000 0.487 118 A N 4.254 127.089 122.820 0.026 0.000 1.902 118 A HA -0.092 4.228 4.320 0.001 0.000 0.217 118 A C 2.208 179.801 177.584 0.014 0.000 1.181 118 A CA 1.676 53.727 52.037 0.023 0.000 0.623 118 A CB -0.918 18.104 19.000 0.035 0.000 0.818 118 A HN 0.728 nan 8.150 nan 0.000 0.443 119 A N -0.395 122.433 122.820 0.014 0.000 2.024 119 A HA -0.083 4.237 4.320 0.001 0.000 0.220 119 A C 2.256 179.845 177.584 0.008 0.000 1.164 119 A CA 1.978 54.021 52.037 0.011 0.000 0.643 119 A CB -0.720 18.286 19.000 0.010 0.000 0.806 119 A HN 0.471 nan 8.150 nan 0.000 0.451 120 S N -0.664 115.040 115.700 0.006 0.000 2.522 120 S HA 0.136 4.606 4.470 0.001 0.000 0.227 120 S C 1.150 175.751 174.600 0.001 0.000 0.986 120 S CA 0.645 58.847 58.200 0.003 0.000 0.929 120 S CB -0.148 63.052 63.200 -0.001 0.000 0.769 120 S HN 0.531 nan 8.310 nan 0.000 0.529 121 L N 0.796 122.019 121.223 0.001 0.000 2.728 121 L HA 0.382 4.722 4.340 0.001 0.000 0.238 121 L C -0.027 176.848 176.870 0.008 0.000 1.143 121 L CA -0.146 54.693 54.840 -0.001 0.000 0.937 121 L CB -0.037 42.016 42.059 -0.011 0.000 1.225 121 L HN 0.190 nan 8.230 nan 0.000 0.507 122 I N 1.182 121.759 120.570 0.010 0.000 2.752 122 I HA -0.046 4.125 4.170 0.001 0.000 0.289 122 I C 1.521 177.651 176.117 0.020 0.000 1.197 122 I CA 1.235 62.543 61.300 0.013 0.000 1.432 122 I CB 0.384 38.392 38.000 0.012 0.000 1.359 122 I HN 0.413 nan 8.210 nan 0.000 0.571 123 G N 3.999 112.813 108.800 0.025 0.000 2.225 123 G HA2 -0.198 3.762 3.960 0.001 0.000 0.254 123 G HA3 -0.198 3.762 3.960 0.001 0.000 0.254 123 G C 0.232 175.169 174.900 0.063 0.000 0.988 123 G CA -0.414 44.709 45.100 0.039 0.000 0.625 123 G HN 0.565 nan 8.290 nan 0.000 0.527 124 E N 0.961 121.192 120.200 0.051 0.000 2.349 124 E HA 0.534 4.885 4.350 0.001 0.000 0.265 124 E C -0.144 176.507 176.600 0.085 0.000 1.064 124 E CA -0.088 56.350 56.400 0.064 0.000 0.886 124 E CB 0.920 30.634 29.700 0.022 0.000 1.036 124 E HN 0.426 nan 8.360 nan 0.000 0.413 125 E N 1.222 121.504 120.200 0.136 0.000 2.145 125 E HA 0.394 4.744 4.350 0.001 0.000 0.270 125 E C -0.554 176.140 176.600 0.156 0.000 0.906 125 E CA -0.282 56.234 56.400 0.193 0.000 0.761 125 E CB 1.158 31.094 29.700 0.392 0.000 1.116 125 E HN 0.222 nan 8.360 nan 0.000 0.408 126 L N 1.683 122.986 121.223 0.134 0.000 2.304 126 L HA 0.618 4.959 4.340 0.001 0.000 0.268 126 L C -0.297 176.700 176.870 0.213 0.000 1.010 126 L CA -1.109 53.798 54.840 0.112 0.000 0.813 126 L CB 1.576 43.641 42.059 0.010 0.000 1.315 126 L HN 0.402 nan 8.230 nan 0.000 0.445 127 Q N 0.516 120.423 119.800 0.180 0.000 2.289 127 Q HA 0.524 4.865 4.340 0.001 0.000 0.270 127 Q C -2.006 174.104 176.000 0.184 0.000 1.038 127 Q CA -0.513 55.418 55.803 0.214 0.000 0.812 127 Q CB 2.769 31.612 28.738 0.175 0.000 1.300 127 Q HN 0.430 nan 8.270 nan 0.000 0.427 128 V N 4.077 124.066 119.914 0.126 0.000 2.370 128 V HA 0.464 4.584 4.120 0.001 0.000 0.283 128 V C -0.688 175.437 176.094 0.051 0.000 1.023 128 V CA -0.445 61.908 62.300 0.088 0.000 0.857 128 V CB 1.608 33.477 31.823 0.075 0.000 0.985 128 V HN 0.785 nan 8.190 nan 0.000 0.443 129 D N 2.699 123.171 120.400 0.119 0.000 2.419 129 D HA 0.522 5.162 4.640 0.001 0.000 0.234 129 D C -0.522 175.806 176.300 0.046 0.000 1.014 129 D CA -0.348 53.695 54.000 0.072 0.000 0.919 129 D CB 1.979 42.908 40.800 0.216 0.000 1.366 129 D HN 0.211 nan 8.370 nan 0.000 0.490 130 F N 0.498 120.537 119.950 0.149 0.000 2.410 130 F HA 0.230 4.758 4.527 0.001 0.000 0.334 130 F C 1.198 177.074 175.800 0.126 0.000 1.134 130 F CA -0.368 57.706 58.000 0.122 0.000 1.227 130 F CB 0.407 39.457 39.000 0.083 0.000 1.194 130 F HN -0.002 nan 8.300 nan 0.000 0.571 131 L N 0.000 121.422 121.223 0.332 0.000 0.000 131 L HA 0.000 4.340 4.340 0.001 0.000 0.000 131 L CA 0.000 54.970 54.840 0.216 0.000 0.000 131 L CB 0.000 42.161 42.059 0.170 0.000 0.000 131 L HN 0.000 nan 8.230 nan 0.000 0.000