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 1s1h_1_S DATA FIRST_RESID 47 DATA SEQUENCE RGMTSKPAGF MKKLRAAKLA APENEKPAPV RTHMRNMIIV PEMIGSVVGI DATA SEQUENCE YNGKAFNQVE IRPEMLGHYL GEFSITYTPV 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 47 R HA 0.000 nan 4.340 nan 0.000 0.208 47 R C 0.000 176.356 176.300 0.093 0.000 0.893 47 R CA 0.000 56.151 56.100 0.085 0.000 0.921 47 R CB 0.000 30.367 30.300 0.111 0.000 0.687 48 G N 2.029 110.864 108.800 0.058 0.000 2.255 48 G HA2 0.078 4.038 3.960 -0.000 0.000 0.267 48 G HA3 0.078 4.038 3.960 -0.000 0.000 0.267 48 G C 0.811 175.743 174.900 0.054 0.000 1.177 48 G CA -0.221 44.906 45.100 0.045 0.000 1.027 48 G HN 0.166 nan 8.290 nan 0.000 0.437 49 M N 1.576 121.217 119.600 0.068 0.000 2.099 49 M HA 0.043 4.523 4.480 -0.000 0.000 0.262 49 M C 1.089 177.415 176.300 0.044 0.000 1.067 49 M CA 1.481 56.824 55.300 0.073 0.000 1.124 49 M CB -0.147 32.509 32.600 0.093 0.000 1.353 49 M HN 0.521 nan 8.290 nan 0.000 0.410 50 T N -3.055 111.515 114.554 0.027 0.000 2.649 50 T HA 0.059 4.409 4.350 -0.000 0.000 0.305 50 T C 0.361 175.063 174.700 0.004 0.000 1.409 50 T CA -0.328 61.781 62.100 0.015 0.000 1.021 50 T CB 1.098 69.974 68.868 0.012 0.000 1.726 50 T HN -0.009 nan 8.240 nan 0.000 0.475 51 S N -0.468 115.232 115.700 -0.001 0.000 2.368 51 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 51 S C 0.719 175.310 174.600 -0.014 0.000 1.029 51 S CA 1.476 59.672 58.200 -0.007 0.000 0.988 51 S CB -0.214 62.981 63.200 -0.008 0.000 0.838 51 S HN 0.409 nan 8.310 nan 0.000 0.462 52 K N 2.233 122.622 120.400 -0.018 0.000 2.265 52 K HA 0.485 4.805 4.320 -0.000 0.000 0.267 52 K C -3.025 173.555 176.600 -0.034 0.000 0.994 52 K CA -2.484 53.786 56.287 -0.028 0.000 0.860 52 K CB 1.171 33.651 32.500 -0.034 0.000 1.099 52 K HN 0.026 nan 8.250 nan 0.000 0.448 53 P HA 0.147 nan 4.420 nan 0.000 0.271 53 P C -1.224 176.041 177.300 -0.060 0.000 1.226 53 P CA -0.226 62.844 63.100 -0.051 0.000 0.765 53 P CB 1.156 32.818 31.700 -0.063 0.000 0.835 54 A N 2.918 125.706 122.820 -0.054 0.000 2.340 54 A HA 0.670 4.990 4.320 -0.000 0.000 0.268 54 A C 0.484 178.032 177.584 -0.059 0.000 1.100 54 A CA 0.171 52.162 52.037 -0.077 0.000 0.803 54 A CB 0.316 19.286 19.000 -0.050 0.000 1.043 54 A HN 0.613 nan 8.150 nan 0.000 0.488 55 G N 0.675 109.413 108.800 -0.103 0.000 2.659 55 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 55 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 55 G C -0.959 173.902 174.900 -0.064 0.000 1.379 55 G CA -0.580 44.511 45.100 -0.014 0.000 1.254 55 G HN 0.407 nan 8.290 nan 0.000 0.590 56 F N 1.893 121.853 119.950 0.017 0.000 2.518 56 F HA 0.267 4.794 4.527 0.000 0.000 0.359 56 F C 2.177 177.983 175.800 0.009 0.000 1.118 56 F CA -0.185 57.825 58.000 0.016 0.000 1.287 56 F CB 1.292 40.306 39.000 0.024 0.000 1.132 56 F HN 0.380 nan 8.300 nan 0.000 0.587 57 M N 2.284 121.959 119.600 0.124 0.000 2.374 57 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 57 M C 2.212 178.562 176.300 0.083 0.000 1.067 57 M CA 0.819 56.158 55.300 0.065 0.000 1.103 57 M CB -0.256 32.363 32.600 0.032 0.000 1.402 57 M HN 0.515 nan 8.290 nan 0.000 0.444 58 K N 1.375 121.850 120.400 0.125 0.000 2.009 58 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 58 K C 1.798 178.428 176.600 0.051 0.000 1.049 58 K CA 1.841 58.174 56.287 0.076 0.000 0.929 58 K CB -0.813 31.730 32.500 0.070 0.000 0.714 58 K HN 0.144 nan 8.250 nan 0.000 0.440 59 K N 0.803 121.239 120.400 0.060 0.000 2.103 59 K HA 0.039 4.359 4.320 -0.000 0.000 0.204 59 K C 2.246 178.863 176.600 0.030 0.000 1.052 59 K CA 0.656 56.965 56.287 0.037 0.000 0.945 59 K CB -0.258 32.268 32.500 0.043 0.000 0.722 59 K HN 0.091 nan 8.250 nan 0.000 0.443 60 L N 1.050 122.296 121.223 0.037 0.000 1.994 60 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 60 L C 2.343 179.219 176.870 0.010 0.000 1.071 60 L CA 1.812 56.663 54.840 0.018 0.000 0.745 60 L CB -0.592 41.473 42.059 0.010 0.000 0.892 60 L HN 0.128 nan 8.230 nan 0.000 0.431 61 R N -0.865 119.643 120.500 0.013 0.000 2.096 61 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 61 R C 2.254 178.557 176.300 0.005 0.000 1.127 61 R CA 1.248 57.352 56.100 0.007 0.000 0.968 61 R CB -0.603 29.702 30.300 0.009 0.000 0.861 61 R HN 0.404 nan 8.270 nan 0.000 0.440 62 A N 1.146 123.971 122.820 0.007 0.000 1.898 62 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 62 A C 2.346 179.930 177.584 0.000 0.000 1.181 62 A CA 1.481 53.520 52.037 0.002 0.000 0.620 62 A CB -0.501 18.499 19.000 0.000 0.000 0.819 62 A HN 0.377 nan 8.150 nan 0.000 0.442 63 A N 0.983 123.804 122.820 0.002 0.000 1.898 63 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 63 A C 2.038 179.620 177.584 -0.003 0.000 1.181 63 A CA 2.216 54.252 52.037 -0.001 0.000 0.620 63 A CB -0.427 18.573 19.000 -0.000 0.000 0.819 63 A HN 0.615 nan 8.150 nan 0.000 0.442 64 K N -0.190 120.208 120.400 -0.002 0.000 2.097 64 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 64 K C 1.345 177.943 176.600 -0.004 0.000 1.050 64 K CA 1.529 57.813 56.287 -0.004 0.000 0.938 64 K CB -0.885 31.612 32.500 -0.005 0.000 0.718 64 K HN 0.235 nan 8.250 nan 0.000 0.442 65 L N 1.184 122.405 121.223 -0.003 0.000 2.079 65 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 65 L C 2.595 179.463 176.870 -0.003 0.000 1.081 65 L CA 2.000 56.838 54.840 -0.003 0.000 0.752 65 L CB -1.066 40.991 42.059 -0.003 0.000 0.896 65 L HN 0.422 nan 8.230 nan 0.000 0.433 66 A N -0.803 122.015 122.820 -0.003 0.000 1.972 66 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 66 A C 2.514 180.096 177.584 -0.003 0.000 1.169 66 A CA 1.566 53.602 52.037 -0.003 0.000 0.635 66 A CB -0.782 18.216 19.000 -0.003 0.000 0.810 66 A HN 0.393 nan 8.150 nan 0.000 0.446 67 A N 0.345 123.163 122.820 -0.004 0.000 1.877 67 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 67 A C 0.271 177.853 177.584 -0.004 0.000 1.186 67 A CA 1.818 53.852 52.037 -0.004 0.000 0.620 67 A CB -1.593 17.404 19.000 -0.005 0.000 0.822 67 A HN 0.447 nan 8.150 nan 0.000 0.443 68 P HA -0.165 nan 4.420 nan 0.000 0.217 68 P C 1.345 178.644 177.300 -0.003 0.000 1.150 68 P CA 1.552 64.650 63.100 -0.003 0.000 0.832 68 P CB -0.170 31.528 31.700 -0.003 0.000 0.787 69 E N -1.841 118.358 120.200 -0.002 0.000 2.072 69 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 69 E C 1.393 177.992 176.600 -0.002 0.000 0.985 69 E CA 1.095 57.494 56.400 -0.002 0.000 0.801 69 E CB -0.174 29.525 29.700 -0.001 0.000 0.750 69 E HN 0.121 nan 8.360 nan 0.000 0.452 70 N N -0.627 118.071 118.700 -0.002 0.000 2.715 70 N HA -0.087 4.653 4.740 -0.000 0.000 0.393 70 N C -1.242 174.267 175.510 -0.002 0.000 0.680 70 N CA 0.554 53.603 53.050 -0.002 0.000 2.044 70 N CB -0.283 38.203 38.487 -0.001 0.000 1.185 70 N HN 0.095 nan 8.380 nan 0.000 2.012 71 E N 0.739 120.938 120.200 -0.002 0.000 2.412 71 E HA 0.693 5.043 4.350 -0.000 0.000 0.255 71 E C -1.476 175.124 176.600 -0.000 0.000 0.933 71 E CA -0.383 56.016 56.400 -0.002 0.000 0.823 71 E CB 1.421 31.119 29.700 -0.002 0.000 1.352 71 E HN 0.308 nan 8.360 nan 0.000 0.406 72 K N 1.058 121.459 120.400 0.001 0.000 2.270 72 K HA 0.521 4.841 4.320 -0.000 0.000 0.255 72 K C -2.517 174.086 176.600 0.006 0.000 0.936 72 K CA -2.333 53.956 56.287 0.003 0.000 0.809 72 K CB 1.383 33.884 32.500 0.002 0.000 1.131 72 K HN 0.291 nan 8.250 nan 0.000 0.427 73 P HA 0.380 nan 4.420 nan 0.000 0.276 73 P C -0.961 176.349 177.300 0.016 0.000 1.252 73 P CA -0.265 62.840 63.100 0.010 0.000 0.802 73 P CB 0.786 32.491 31.700 0.009 0.000 1.035 74 A N 0.239 123.072 122.820 0.021 0.000 5.865 74 A HA -0.093 4.227 4.320 -0.000 0.000 0.441 74 A C -2.599 175.008 177.584 0.038 0.000 1.559 74 A CA -0.249 51.808 52.037 0.034 0.000 0.547 74 A CB -2.985 16.036 19.000 0.035 0.000 2.441 74 A HN 0.459 nan 8.150 nan 0.000 0.448 75 P HA 0.707 nan 4.420 nan 0.000 0.317 75 P C -0.469 176.854 177.300 0.039 0.000 1.307 75 P CA -0.389 62.754 63.100 0.071 0.000 0.749 75 P CB 0.558 32.350 31.700 0.153 0.000 1.377 76 V N -1.115 118.817 119.914 0.030 0.000 3.158 76 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 76 V C -0.541 175.520 176.094 -0.056 0.000 1.181 76 V CA -0.793 61.496 62.300 -0.019 0.000 1.054 76 V CB 2.232 34.048 31.823 -0.012 0.000 1.085 76 V HN 0.588 nan 8.190 nan 0.000 0.446 77 R N -0.162 120.252 120.500 -0.143 0.000 2.508 77 R HA 0.760 5.100 4.340 -0.000 0.000 0.283 77 R C -1.363 174.811 176.300 -0.211 0.000 1.120 77 R CA -0.401 55.551 56.100 -0.247 0.000 0.958 77 R CB 1.910 31.827 30.300 -0.639 0.000 1.215 77 R HN 0.630 nan 8.270 nan 0.000 0.427 78 T N 0.624 115.086 114.554 -0.154 0.000 2.933 78 T HA 0.287 4.637 4.350 -0.000 0.000 0.305 78 T C -0.051 174.552 174.700 -0.162 0.000 1.092 78 T CA -0.526 61.492 62.100 -0.136 0.000 1.008 78 T CB 1.274 70.126 68.868 -0.026 0.000 1.102 78 T HN 0.775 nan 8.240 nan 0.000 0.469 79 H N 2.366 121.366 119.070 -0.116 0.000 2.529 79 H HA 0.251 4.807 4.556 -0.000 0.000 0.277 79 H C 1.253 176.546 175.328 -0.058 0.000 0.999 79 H CA 0.461 56.425 56.048 -0.140 0.000 1.256 79 H CB 0.206 29.806 29.762 -0.270 0.000 1.402 79 H HN 0.200 nan 8.280 nan 0.000 0.566 80 M N 2.895 122.521 119.600 0.045 0.000 3.442 80 M HA 0.001 4.481 4.480 -0.000 0.000 0.232 80 M C 0.921 177.272 176.300 0.085 0.000 1.508 80 M CA 0.299 55.602 55.300 0.004 0.000 1.647 80 M CB -0.600 31.994 32.600 -0.011 0.000 1.126 80 M HN 0.415 nan 8.290 nan 0.000 0.557 81 R N 0.321 120.887 120.500 0.110 0.000 2.189 81 R HA -0.109 4.230 4.340 -0.000 0.000 0.218 81 R C 1.300 177.723 176.300 0.204 0.000 1.074 81 R CA 0.951 57.150 56.100 0.164 0.000 0.991 81 R CB -0.567 29.830 30.300 0.162 0.000 0.883 81 R HN 0.503 nan 8.270 nan 0.000 0.457 82 N N 1.368 120.170 118.700 0.169 0.000 2.289 82 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 82 N C 0.646 176.344 175.510 0.313 0.000 1.016 82 N CA 0.568 53.760 53.050 0.236 0.000 0.872 82 N CB -0.030 38.557 38.487 0.167 0.000 0.973 82 N HN 0.311 nan 8.380 nan 0.000 0.433 83 M N 1.196 120.958 119.600 0.270 0.000 2.248 83 M HA 0.052 4.532 4.480 -0.000 0.000 0.337 83 M C 0.088 176.446 176.300 0.096 0.000 1.121 83 M CA 0.077 55.505 55.300 0.213 0.000 1.155 83 M CB 0.799 33.507 32.600 0.181 0.000 1.514 83 M HN -0.017 nan 8.290 nan 0.000 0.452 84 I N 5.280 125.835 120.570 -0.025 0.000 2.577 84 I HA 0.316 4.486 4.170 -0.000 0.000 0.300 84 I C -0.306 175.776 176.117 -0.057 0.000 0.990 84 I CA -1.014 60.188 61.300 -0.163 0.000 1.283 84 I CB 1.062 38.916 38.000 -0.245 0.000 1.411 84 I HN 0.607 nan 8.210 nan 0.000 0.515 85 I N 6.579 127.123 120.570 -0.043 0.000 2.392 85 I HA 0.475 4.645 4.170 -0.000 0.000 0.295 85 I C -0.330 175.767 176.117 -0.034 0.000 0.985 85 I CA -0.497 60.791 61.300 -0.019 0.000 1.221 85 I CB 0.950 38.943 38.000 -0.013 0.000 1.366 85 I HN 0.345 nan 8.210 nan 0.000 0.467 86 V N 2.657 122.555 119.914 -0.028 0.000 2.975 86 V HA 0.548 4.668 4.120 -0.000 0.000 0.318 86 V C -2.084 173.996 176.094 -0.023 0.000 1.077 86 V CA -1.741 60.542 62.300 -0.029 0.000 1.000 86 V CB 1.166 32.973 31.823 -0.027 0.000 1.066 86 V HN 0.524 nan 8.190 nan 0.000 0.452 87 P HA -0.141 nan 4.420 nan 0.000 0.218 87 P C 1.482 178.773 177.300 -0.017 0.000 1.148 87 P CA 1.660 64.750 63.100 -0.018 0.000 0.822 87 P CB 0.062 31.753 31.700 -0.016 0.000 0.784 88 E N -0.579 119.612 120.200 -0.016 0.000 2.204 88 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 88 E C 1.630 178.222 176.600 -0.014 0.000 0.990 88 E CA 1.162 57.554 56.400 -0.013 0.000 0.821 88 E CB -1.042 28.652 29.700 -0.012 0.000 0.750 88 E HN 0.258 nan 8.360 nan 0.000 0.477 89 M N 1.015 120.605 119.600 -0.018 0.000 2.175 89 M HA 0.048 4.528 4.480 -0.000 0.000 0.264 89 M C 1.495 177.778 176.300 -0.028 0.000 1.063 89 M CA 0.507 55.793 55.300 -0.022 0.000 1.119 89 M CB -0.699 31.883 32.600 -0.029 0.000 1.377 89 M HN 0.016 nan 8.290 nan 0.000 0.415 90 I N 0.649 121.203 120.570 -0.027 0.000 2.948 90 I HA -0.127 4.043 4.170 -0.000 0.000 0.303 90 I C 1.639 177.743 176.117 -0.022 0.000 1.224 90 I CA 1.109 62.393 61.300 -0.027 0.000 1.442 90 I CB -0.129 37.860 38.000 -0.018 0.000 1.328 90 I HN 0.637 nan 8.210 nan 0.000 0.578 91 G N 3.531 112.317 108.800 -0.024 0.000 2.320 91 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.242 91 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.242 91 G C 0.523 175.413 174.900 -0.018 0.000 1.033 91 G CA 0.393 45.483 45.100 -0.017 0.000 0.620 91 G HN 0.728 nan 8.290 nan 0.000 0.517 92 S N -0.828 114.859 115.700 -0.021 0.000 2.624 92 S HA 0.587 5.057 4.470 -0.000 0.000 0.263 92 S C 0.210 174.798 174.600 -0.020 0.000 1.287 92 S CA 0.336 58.526 58.200 -0.016 0.000 0.990 92 S CB 1.393 64.584 63.200 -0.015 0.000 0.950 92 S HN 1.006 nan 8.310 nan 0.000 0.561 93 V N 3.065 122.974 119.914 -0.007 0.000 2.357 93 V HA 0.440 4.560 4.120 -0.000 0.000 0.281 93 V C -0.373 175.732 176.094 0.017 0.000 1.015 93 V CA -0.661 61.638 62.300 -0.002 0.000 0.827 93 V CB 1.113 32.942 31.823 0.010 0.000 1.018 93 V HN 0.640 nan 8.190 nan 0.000 0.432 94 V N 4.769 124.688 119.914 0.009 0.000 2.427 94 V HA 0.841 4.961 4.120 -0.000 0.000 0.286 94 V C 0.706 176.846 176.094 0.077 0.000 1.034 94 V CA 0.059 62.379 62.300 0.034 0.000 0.893 94 V CB 1.669 33.500 31.823 0.015 0.000 0.982 94 V HN 0.862 nan 8.190 nan 0.000 0.452 95 G N 6.224 115.117 108.800 0.154 0.000 2.338 95 G HA2 0.558 4.518 3.960 -0.000 0.000 0.298 95 G HA3 0.558 4.518 3.960 -0.000 0.000 0.298 95 G C -0.686 174.355 174.900 0.235 0.000 1.140 95 G CA -0.427 44.838 45.100 0.275 0.000 0.860 95 G HN 0.866 nan 8.290 nan 0.000 0.470 96 I N 1.209 121.902 120.570 0.206 0.000 2.822 96 I HA 0.623 4.793 4.170 -0.000 0.000 0.312 96 I C -1.164 175.095 176.117 0.237 0.000 1.011 96 I CA -1.476 59.937 61.300 0.188 0.000 1.105 96 I CB 2.044 40.146 38.000 0.169 0.000 1.291 96 I HN 0.434 nan 8.210 nan 0.000 0.474 97 Y N 4.556 124.888 120.300 0.054 0.000 2.353 97 Y HA 0.341 4.891 4.550 -0.000 0.000 0.340 97 Y C 0.737 176.666 175.900 0.047 0.000 0.972 97 Y CA -0.279 57.846 58.100 0.042 0.000 1.157 97 Y CB 0.948 39.392 38.460 -0.027 0.000 1.157 97 Y HN 0.637 nan 8.280 nan 0.000 0.495 98 N N 2.810 121.356 118.700 -0.258 0.000 2.244 98 N HA 0.035 4.775 4.740 -0.000 0.000 0.183 98 N C 1.361 176.682 175.510 -0.315 0.000 1.016 98 N CA 1.463 54.378 53.050 -0.226 0.000 0.866 98 N CB 0.089 38.439 38.487 -0.228 0.000 0.980 98 N HN 1.003 nan 8.380 nan 0.000 0.430 99 G N -0.495 107.827 108.800 -0.797 0.000 2.541 99 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.201 99 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.201 99 G C 1.073 175.573 174.900 -0.666 0.000 1.026 99 G CA 0.216 44.940 45.100 -0.626 0.000 0.687 99 G HN 0.096 nan 8.290 nan 0.000 0.492 100 K N 0.923 121.033 120.400 -0.485 0.000 2.044 100 K HA 0.693 5.013 4.320 -0.000 0.000 0.204 100 K C 1.192 177.609 176.600 -0.305 0.000 1.049 100 K CA 1.726 57.836 56.287 -0.295 0.000 0.945 100 K CB 0.022 32.408 32.500 -0.189 0.000 0.724 100 K HN 1.177 nan 8.250 nan 0.000 0.440 101 A N -0.439 122.159 122.820 -0.371 0.000 2.557 101 A HA 0.592 4.912 4.320 -0.000 0.000 0.292 101 A C -1.591 175.970 177.584 -0.038 0.000 1.139 101 A CA -0.902 51.051 52.037 -0.139 0.000 0.665 101 A CB 0.505 19.438 19.000 -0.112 0.000 1.285 101 A HN 0.139 nan 8.150 nan 0.000 0.433 102 F N 1.048 120.978 119.950 -0.032 0.000 2.427 102 F HA 0.662 5.189 4.527 -0.000 0.000 0.346 102 F C -0.229 175.568 175.800 -0.005 0.000 1.120 102 F CA -1.317 56.691 58.000 0.013 0.000 1.033 102 F CB 1.041 40.075 39.000 0.057 0.000 1.126 102 F HN 0.518 nan 8.300 nan 0.000 0.462 103 N N 4.087 122.787 118.700 -0.001 0.000 2.438 103 N HA 0.106 4.846 4.740 -0.000 0.000 0.282 103 N C -1.049 174.465 175.510 0.007 0.000 1.037 103 N CA -0.375 52.637 53.050 -0.065 0.000 0.942 103 N CB 1.508 39.988 38.487 -0.012 0.000 1.136 103 N HN 0.996 nan 8.380 nan 0.000 0.481 104 Q N 3.056 122.830 119.800 -0.044 0.000 2.286 104 Q HA 0.202 4.542 4.340 -0.000 0.000 0.267 104 Q C -1.304 174.708 176.000 0.019 0.000 1.028 104 Q CA -0.123 55.684 55.803 0.007 0.000 0.901 104 Q CB 0.634 29.358 28.738 -0.024 0.000 1.183 104 Q HN 0.346 nan 8.270 nan 0.000 0.392 105 V N 5.677 125.605 119.914 0.023 0.000 2.409 105 V HA 0.180 4.300 4.120 -0.000 0.000 0.290 105 V C -0.450 175.611 176.094 -0.055 0.000 1.017 105 V CA -0.805 61.490 62.300 -0.009 0.000 0.841 105 V CB 1.454 33.264 31.823 -0.021 0.000 1.003 105 V HN 0.894 nan 8.190 nan 0.000 0.426 106 E N 5.914 126.084 120.200 -0.051 0.000 2.289 106 E HA 0.557 4.907 4.350 -0.000 0.000 0.278 106 E C -0.461 176.071 176.600 -0.113 0.000 1.032 106 E CA -0.539 55.826 56.400 -0.058 0.000 0.854 106 E CB 1.772 31.454 29.700 -0.030 0.000 1.046 106 E HN 0.747 nan 8.360 nan 0.000 0.409 107 I N 0.094 120.592 120.570 -0.120 0.000 2.377 107 I HA 0.514 4.684 4.170 -0.000 0.000 0.293 107 I C -0.384 175.680 176.117 -0.089 0.000 0.987 107 I CA -1.006 60.193 61.300 -0.170 0.000 1.185 107 I CB 1.436 39.312 38.000 -0.206 0.000 1.341 107 I HN 0.415 nan 8.210 nan 0.000 0.455 108 R N 4.809 125.271 120.500 -0.065 0.000 2.875 108 R HA 0.510 4.850 4.340 -0.000 0.000 0.251 108 R C -1.880 174.420 176.300 0.001 0.000 1.123 108 R CA -1.671 54.418 56.100 -0.018 0.000 1.064 108 R CB 0.807 31.110 30.300 0.005 0.000 1.205 108 R HN 0.373 nan 8.270 nan 0.000 0.503 109 P HA -0.209 nan 4.420 nan 0.000 0.217 109 P C 0.877 178.202 177.300 0.041 0.000 1.150 109 P CA 1.294 64.405 63.100 0.018 0.000 0.832 109 P CB 0.159 31.867 31.700 0.012 0.000 0.787 110 E N 0.030 120.268 120.200 0.064 0.000 2.153 110 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 110 E C 1.884 178.582 176.600 0.163 0.000 0.988 110 E CA 1.098 57.555 56.400 0.095 0.000 0.811 110 E CB -1.308 28.457 29.700 0.109 0.000 0.746 110 E HN 0.290 nan 8.360 nan 0.000 0.466 111 M N 0.252 119.973 119.600 0.202 0.000 2.557 111 M HA -0.050 4.430 4.480 -0.000 0.000 0.259 111 M C 1.408 177.888 176.300 0.300 0.000 1.086 111 M CA 0.442 55.963 55.300 0.367 0.000 1.096 111 M CB 0.011 32.677 32.600 0.111 0.000 1.424 111 M HN 0.032 nan 8.290 nan 0.000 0.488 112 L N 0.315 121.594 121.223 0.093 0.000 1.989 112 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 112 L C 2.648 179.507 176.870 -0.017 0.000 1.071 112 L CA 2.309 57.162 54.840 0.023 0.000 0.749 112 L CB -1.749 40.303 42.059 -0.012 0.000 0.890 112 L HN 0.420 nan 8.230 nan 0.000 0.431 113 G N -1.579 107.145 108.800 -0.127 0.000 2.462 113 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 113 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 113 G C 0.822 175.612 174.900 -0.184 0.000 1.121 113 G CA 0.389 45.378 45.100 -0.186 0.000 0.758 113 G HN 0.390 nan 8.290 nan 0.000 0.559 114 H N -1.285 117.853 119.070 0.113 0.000 2.871 114 H HA 0.042 4.598 4.556 0.000 0.000 0.377 114 H C 0.983 176.376 175.328 0.108 0.000 1.307 114 H CA 0.310 56.499 56.048 0.234 0.000 1.449 114 H CB 0.220 30.297 29.762 0.525 0.000 1.452 114 H HN 0.207 nan 8.280 nan 0.000 0.619 115 Y N -0.378 120.151 120.300 0.382 0.000 2.519 115 Y HA -0.048 4.502 4.550 -0.000 0.000 0.287 115 Y C 2.063 178.149 175.900 0.311 0.000 1.128 115 Y CA 0.415 58.677 58.100 0.271 0.000 1.282 115 Y CB 0.132 38.703 38.460 0.185 0.000 1.027 115 Y HN 0.495 nan 8.280 nan 0.000 0.551 116 L N -2.152 119.462 121.223 0.651 0.000 2.888 116 L HA -0.377 3.963 4.340 -0.000 0.000 0.410 116 L C 2.028 179.223 176.870 0.542 0.000 0.695 116 L CA 1.025 56.200 54.840 0.559 0.000 3.192 116 L CB -1.691 40.516 42.059 0.245 0.000 0.613 116 L HN 0.298 nan 8.230 nan 0.000 0.765 117 G N -0.380 108.640 108.800 0.367 0.000 2.432 117 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 117 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 117 G C 1.065 176.043 174.900 0.130 0.000 1.135 117 G CA 1.075 46.309 45.100 0.224 0.000 0.767 117 G HN 0.616 nan 8.290 nan 0.000 0.550 118 E N -0.238 120.005 120.200 0.072 0.000 2.209 118 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 118 E C 1.910 178.210 176.600 -0.500 0.000 0.993 118 E CA 0.692 56.934 56.400 -0.263 0.000 0.819 118 E CB -0.209 29.227 29.700 -0.441 0.000 0.745 118 E HN 0.613 nan 8.360 nan 0.000 0.477 119 F N 0.171 120.134 119.950 0.023 0.000 2.367 119 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 119 F C 1.442 177.248 175.800 0.011 0.000 1.094 119 F CA 0.233 58.235 58.000 0.004 0.000 1.409 119 F CB 0.357 39.367 39.000 0.016 0.000 1.064 119 F HN -0.239 nan 8.300 nan 0.000 0.528 120 S N 0.670 116.459 115.700 0.149 0.000 2.520 120 S HA 0.491 4.961 4.470 -0.000 0.000 0.324 120 S C -0.512 174.107 174.600 0.033 0.000 1.069 120 S CA -0.691 57.561 58.200 0.087 0.000 1.121 120 S CB -0.307 62.952 63.200 0.098 0.000 0.971 120 S HN -0.035 nan 8.310 nan 0.000 0.463 121 I N 4.397 124.972 120.570 0.008 0.000 2.441 121 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 121 I C 1.789 177.897 176.117 -0.015 0.000 1.049 121 I CA 0.287 61.590 61.300 0.005 0.000 1.381 121 I CB 1.262 39.267 38.000 0.009 0.000 1.409 121 I HN 0.644 nan 8.210 nan 0.000 0.523 122 T N 5.177 119.719 114.554 -0.020 0.000 2.770 122 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 122 T C 0.441 175.000 174.700 -0.235 0.000 1.039 122 T CA 1.211 63.225 62.100 -0.144 0.000 1.142 122 T CB -0.083 68.667 68.868 -0.197 0.000 0.868 122 T HN 0.305 nan 8.240 nan 0.000 0.435 123 Y N 1.569 121.851 120.300 -0.029 0.000 2.308 123 Y HA 0.454 5.004 4.550 -0.000 0.000 0.329 123 Y C 0.624 176.507 175.900 -0.030 0.000 1.111 123 Y CA -0.528 57.555 58.100 -0.028 0.000 1.179 123 Y CB 1.413 39.859 38.460 -0.025 0.000 1.201 123 Y HN -0.018 nan 8.280 nan 0.000 0.483 124 T N 4.607 119.224 114.554 0.104 0.000 2.908 124 T HA 0.250 4.600 4.350 -0.000 0.000 0.290 124 T C -1.842 172.897 174.700 0.064 0.000 1.034 124 T CA -1.440 60.693 62.100 0.053 0.000 1.010 124 T CB 1.731 70.602 68.868 0.005 0.000 1.068 124 T HN 0.364 nan 8.240 nan 0.000 0.481 125 P HA 0.005 nan 4.420 nan 0.000 0.223 125 P C 0.848 178.161 177.300 0.022 0.000 1.151 125 P CA 0.366 63.483 63.100 0.028 0.000 0.787 125 P CB -0.254 31.454 31.700 0.013 0.000 0.788 126 V N 0.000 119.922 119.914 0.014 0.000 2.409 126 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 126 V CA 0.000 62.304 62.300 0.006 0.000 1.235 126 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556