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 3jyv_1_S DATA FIRST_RESID 47 DATA SEQUENCE RGMTSKPAGF MKKLRAAKLA APENEKPAPV RTHMRNMIIV PEMIGSVVGI DATA SEQUENCE YNGKAFNQVE IRPEMLGHYL G 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 0.000 47 R C 0.000 176.382 176.300 0.137 0.000 0.000 47 R CA 0.000 56.165 56.100 0.108 0.000 0.000 47 R CB 0.000 30.402 30.300 0.170 0.000 0.000 48 G N 1.591 110.512 108.800 0.201 0.000 2.428 48 G HA2 0.324 4.284 3.960 0.000 0.000 0.293 48 G HA3 0.324 4.284 3.960 0.000 0.000 0.293 48 G C 0.224 175.195 174.900 0.119 0.000 1.059 48 G CA 0.148 45.343 45.100 0.159 0.000 1.194 48 G HN 0.422 nan 8.290 nan 0.000 0.435 49 M N 0.908 120.551 119.600 0.072 0.000 2.463 49 M HA 0.109 4.589 4.480 0.000 0.000 0.201 49 M C 0.815 177.129 176.300 0.023 0.000 1.799 49 M CA 0.280 55.603 55.300 0.038 0.000 1.094 49 M CB 0.401 33.025 32.600 0.041 0.000 1.408 49 M HN 0.239 nan 8.290 nan 0.000 0.581 50 T N 1.751 116.321 114.554 0.027 0.000 2.870 50 T HA 0.152 4.502 4.350 0.000 0.000 0.300 50 T C 0.174 174.886 174.700 0.021 0.000 0.989 50 T CA 0.349 62.461 62.100 0.019 0.000 1.139 50 T CB 0.778 69.658 68.868 0.019 0.000 0.920 50 T HN 0.456 nan 8.240 nan 0.000 0.537 51 S N 3.527 119.235 115.700 0.013 0.000 3.368 51 S HA -0.187 4.283 4.470 0.000 0.000 0.470 51 S C -0.102 174.508 174.600 0.016 0.000 0.774 51 S CA 0.470 58.677 58.200 0.012 0.000 1.368 51 S CB -1.298 61.910 63.200 0.013 0.000 0.978 51 S HN 0.904 nan 8.310 nan 0.000 0.717 52 K N 0.006 120.411 120.400 0.009 0.000 5.379 52 K HA -0.110 4.210 4.320 0.000 0.000 0.486 52 K C -2.215 174.395 176.600 0.017 0.000 1.185 52 K CA 0.720 57.012 56.287 0.008 0.000 1.355 52 K CB -1.243 31.264 32.500 0.012 0.000 1.722 52 K HN 0.533 nan 8.250 nan 0.000 0.399 53 P HA 0.131 nan 4.420 nan 0.000 0.275 53 P C -0.506 176.789 177.300 -0.008 0.000 1.228 53 P CA -0.438 62.659 63.100 -0.006 0.000 0.786 53 P CB 1.027 32.697 31.700 -0.051 0.000 0.927 54 A N 2.459 125.288 122.820 0.015 0.000 2.922 54 A HA 0.503 4.823 4.320 0.000 0.000 0.298 54 A C 0.824 178.420 177.584 0.020 0.000 1.588 54 A CA -0.216 51.869 52.037 0.080 0.000 1.288 54 A CB -1.104 18.043 19.000 0.246 0.000 1.130 54 A HN 0.603 nan 8.150 nan 0.000 0.557 55 G N 0.752 109.553 108.800 0.003 0.000 2.384 55 G HA2 0.485 4.445 3.960 0.000 0.000 0.316 55 G HA3 0.485 4.445 3.960 0.000 0.000 0.316 55 G C -0.690 174.247 174.900 0.063 0.000 1.160 55 G CA -0.465 44.641 45.100 0.010 0.000 0.936 55 G HN 0.443 nan 8.290 nan 0.000 0.455 56 F N 3.035 122.984 119.950 -0.000 0.000 2.467 56 F HA 0.326 4.853 4.527 0.000 0.000 0.362 56 F C 1.657 177.461 175.800 0.006 0.000 1.090 56 F CA -0.784 57.224 58.000 0.014 0.000 1.202 56 F CB 1.583 40.602 39.000 0.031 0.000 1.113 56 F HN 0.421 nan 8.300 nan 0.000 0.541 57 M N 3.637 123.012 119.600 -0.376 0.000 2.394 57 M HA -0.097 4.383 4.480 0.000 0.000 0.264 57 M C 1.799 178.059 176.300 -0.066 0.000 1.073 57 M CA 1.082 56.259 55.300 -0.206 0.000 1.111 57 M CB -0.395 32.040 32.600 -0.275 0.000 1.401 57 M HN 0.375 nan 8.290 nan 0.000 0.448 58 K N 0.273 120.702 120.400 0.048 0.000 2.097 58 K HA -0.097 4.223 4.320 0.000 0.000 0.205 58 K C 2.006 178.667 176.600 0.103 0.000 1.050 58 K CA 1.094 57.457 56.287 0.125 0.000 0.938 58 K CB -0.263 32.393 32.500 0.261 0.000 0.718 58 K HN 0.174 nan 8.250 nan 0.000 0.442 59 K N 0.860 121.336 120.400 0.127 0.000 2.365 59 K HA 0.077 4.397 4.320 0.000 0.000 0.197 59 K C 1.723 178.351 176.600 0.047 0.000 1.042 59 K CA 0.276 56.614 56.287 0.085 0.000 0.987 59 K CB 0.069 32.628 32.500 0.098 0.000 0.779 59 K HN -0.069 nan 8.250 nan 0.000 0.484 60 L N 0.482 121.724 121.223 0.032 0.000 2.156 60 L HA -0.027 4.313 4.340 0.000 0.000 0.208 60 L C 1.876 178.749 176.870 0.005 0.000 1.095 60 L CA 1.450 56.296 54.840 0.009 0.000 0.770 60 L CB -0.663 41.391 42.059 -0.010 0.000 0.914 60 L HN 0.239 nan 8.230 nan 0.000 0.439 61 R N -0.357 120.148 120.500 0.008 0.000 2.115 61 R HA -0.024 4.316 4.340 0.000 0.000 0.226 61 R C 2.285 178.590 176.300 0.009 0.000 1.100 61 R CA 1.070 57.173 56.100 0.006 0.000 0.980 61 R CB -0.176 30.128 30.300 0.007 0.000 0.875 61 R HN 0.278 nan 8.270 nan 0.000 0.445 62 A N 1.304 124.134 122.820 0.017 0.000 1.929 62 A HA -0.012 4.308 4.320 0.000 0.000 0.216 62 A C 2.321 179.910 177.584 0.009 0.000 1.176 62 A CA 1.467 53.512 52.037 0.014 0.000 0.628 62 A CB -0.397 18.616 19.000 0.021 0.000 0.816 62 A HN 0.349 nan 8.150 nan 0.000 0.444 63 A N 0.832 123.659 122.820 0.010 0.000 1.929 63 A HA -0.064 4.256 4.320 0.000 0.000 0.216 63 A C 1.984 179.569 177.584 0.002 0.000 1.176 63 A CA 1.877 53.918 52.037 0.007 0.000 0.628 63 A CB -0.376 18.628 19.000 0.008 0.000 0.816 63 A HN 0.619 nan 8.150 nan 0.000 0.444 64 K N -0.142 120.259 120.400 0.001 0.000 2.365 64 K HA 0.135 4.455 4.320 0.000 0.000 0.199 64 K C 1.530 178.129 176.600 -0.002 0.000 1.045 64 K CA 1.249 57.535 56.287 -0.002 0.000 0.962 64 K CB -0.409 32.088 32.500 -0.004 0.000 0.759 64 K HN 0.418 nan 8.250 nan 0.000 0.469 65 L N -0.062 121.160 121.223 -0.001 0.000 2.116 65 L HA 0.171 4.511 4.340 0.000 0.000 0.200 65 L C 2.350 179.219 176.870 -0.002 0.000 1.084 65 L CA 1.144 55.983 54.840 -0.002 0.000 0.766 65 L CB -0.365 41.693 42.059 -0.002 0.000 0.930 65 L HN 0.309 nan 8.230 nan 0.000 0.453 66 A N -0.630 122.189 122.820 -0.002 0.000 2.067 66 A HA 0.056 4.376 4.320 0.000 0.000 0.217 66 A C 2.212 179.795 177.584 -0.002 0.000 1.156 66 A CA 1.211 53.247 52.037 -0.003 0.000 0.683 66 A CB -0.563 18.436 19.000 -0.002 0.000 0.808 66 A HN 0.547 nan 8.150 nan 0.000 0.455 67 A N 0.494 123.313 122.820 -0.001 0.000 1.874 67 A HA 0.121 4.441 4.320 0.000 0.000 0.214 67 A C 0.050 177.633 177.584 -0.002 0.000 1.189 67 A CA 1.295 53.331 52.037 -0.001 0.000 0.615 67 A CB -1.428 17.572 19.000 -0.000 0.000 0.830 67 A HN 0.419 nan 8.150 nan 0.000 0.443 68 P HA -0.031 nan 4.420 nan 0.000 0.237 68 P C 0.894 178.192 177.300 -0.003 0.000 1.178 68 P CA 1.160 64.258 63.100 -0.003 0.000 0.766 68 P CB 0.145 31.843 31.700 -0.003 0.000 0.876 69 E N -0.387 119.811 120.200 -0.003 0.000 2.033 69 E HA 0.041 4.391 4.350 0.000 0.000 0.194 69 E C 0.530 177.128 176.600 -0.004 0.000 0.960 69 E CA 0.218 56.616 56.400 -0.004 0.000 0.842 69 E CB -0.285 29.412 29.700 -0.004 0.000 0.816 69 E HN -0.010 nan 8.360 nan 0.000 0.468 70 N N -0.201 118.497 118.700 -0.004 0.000 2.446 70 N HA 0.050 4.790 4.740 0.000 0.000 0.272 70 N C -2.038 173.469 175.510 -0.004 0.000 1.127 70 N CA -0.509 52.538 53.050 -0.004 0.000 0.896 70 N CB 2.055 40.539 38.487 -0.005 0.000 1.658 70 N HN 0.237 nan 8.380 nan 0.000 0.483 71 E N 1.787 121.985 120.200 -0.003 0.000 2.324 71 E HA 0.040 4.390 4.350 0.000 0.000 0.271 71 E C -0.743 175.854 176.600 -0.006 0.000 1.028 71 E CA -0.134 56.264 56.400 -0.003 0.000 0.890 71 E CB 0.554 30.254 29.700 -0.001 0.000 1.004 71 E HN 0.333 nan 8.360 nan 0.000 0.431 72 K N 6.474 126.870 120.400 -0.007 0.000 2.284 72 K HA 0.166 4.486 4.320 0.000 0.000 0.287 72 K C -1.711 174.881 176.600 -0.013 0.000 1.081 72 K CA -1.616 54.664 56.287 -0.011 0.000 0.910 72 K CB 0.820 33.312 32.500 -0.014 0.000 1.088 72 K HN 0.385 nan 8.250 nan 0.000 0.478 73 P HA 0.038 nan 4.420 nan 0.000 0.249 73 P C -0.428 176.860 177.300 -0.021 0.000 1.229 73 P CA 0.072 63.164 63.100 -0.014 0.000 0.788 73 P CB 0.448 32.141 31.700 -0.012 0.000 1.072 74 A N 2.332 125.136 122.820 -0.027 0.000 2.310 74 A HA 0.545 4.865 4.320 0.000 0.000 0.299 74 A C -2.295 175.260 177.584 -0.048 0.000 1.147 74 A CA -1.759 50.253 52.037 -0.041 0.000 0.818 74 A CB -0.193 18.780 19.000 -0.044 0.000 1.096 74 A HN -0.015 nan 8.150 nan 0.000 0.495 75 P HA 0.199 nan 4.420 nan 0.000 0.276 75 P C -0.514 176.732 177.300 -0.090 0.000 1.264 75 P CA 0.070 63.125 63.100 -0.075 0.000 0.769 75 P CB 0.645 32.280 31.700 -0.108 0.000 0.840 76 V N 5.844 125.724 119.914 -0.057 0.000 2.508 76 V HA 0.124 4.244 4.120 0.000 0.000 0.281 76 V C 1.110 177.173 176.094 -0.053 0.000 1.041 76 V CA -0.220 62.047 62.300 -0.056 0.000 1.016 76 V CB 0.000 31.804 31.823 -0.031 0.000 0.984 76 V HN 0.442 nan 8.190 nan 0.000 0.478 77 R N 3.025 123.475 120.500 -0.083 0.000 2.389 77 R HA 0.528 4.868 4.340 0.000 0.000 0.295 77 R C 0.017 176.283 176.300 -0.057 0.000 1.075 77 R CA 0.141 56.209 56.100 -0.053 0.000 1.005 77 R CB 0.586 30.823 30.300 -0.106 0.000 0.987 77 R HN 0.791 nan 8.270 nan 0.000 0.452 78 T N 2.198 116.792 114.554 0.067 0.000 3.223 78 T HA 0.157 4.507 4.350 0.000 0.000 0.334 78 T C -0.096 174.725 174.700 0.201 0.000 0.940 78 T CA -0.563 61.567 62.100 0.049 0.000 1.272 78 T CB 0.016 68.922 68.868 0.063 0.000 0.982 78 T HN 0.689 nan 8.240 nan 0.000 0.512 79 H N 1.165 120.294 119.070 0.098 0.000 2.556 79 H HA 0.205 4.761 4.556 0.000 0.000 0.268 79 H C 0.933 176.295 175.328 0.055 0.000 0.996 79 H CA -0.298 55.819 56.048 0.114 0.000 1.157 79 H CB 0.221 30.061 29.762 0.131 0.000 1.355 79 H HN 0.249 nan 8.280 nan 0.000 0.597 80 M N 2.211 121.882 119.600 0.118 0.000 2.307 80 M HA -0.032 4.448 4.480 0.000 0.000 0.346 80 M C 1.513 177.852 176.300 0.066 0.000 1.552 80 M CA 0.762 56.080 55.300 0.030 0.000 1.116 80 M CB 0.389 32.974 32.600 -0.023 0.000 1.889 80 M HN 0.503 nan 8.290 nan 0.000 0.460 81 R N 2.545 123.077 120.500 0.052 0.000 2.128 81 R HA 0.102 4.442 4.340 0.000 0.000 0.211 81 R C -0.077 176.301 176.300 0.130 0.000 1.067 81 R CA 0.411 56.559 56.100 0.081 0.000 1.010 81 R CB 0.133 30.461 30.300 0.047 0.000 0.922 81 R HN 0.461 nan 8.270 nan 0.000 0.457 82 N N 2.610 121.371 118.700 0.101 0.000 2.807 82 N HA 0.157 4.897 4.740 0.000 0.000 0.259 82 N C -0.543 175.099 175.510 0.220 0.000 1.149 82 N CA 0.230 53.399 53.050 0.199 0.000 1.042 82 N CB 0.918 39.473 38.487 0.114 0.000 1.367 82 N HN 0.434 nan 8.380 nan 0.000 0.516 83 M N -1.352 118.388 119.600 0.233 0.000 2.520 83 M HA 0.528 5.008 4.480 0.000 0.000 0.283 83 M C -1.370 174.867 176.300 -0.106 0.000 1.237 83 M CA -1.059 54.306 55.300 0.108 0.000 0.885 83 M CB 1.681 34.349 32.600 0.113 0.000 1.727 83 M HN -0.135 nan 8.290 nan 0.000 0.468 84 I N 3.114 123.529 120.570 -0.257 0.000 2.440 84 I HA 0.476 4.646 4.170 0.000 0.000 0.294 84 I C -0.418 175.614 176.117 -0.141 0.000 0.995 84 I CA -0.999 60.079 61.300 -0.370 0.000 1.306 84 I CB 1.330 39.096 38.000 -0.390 0.000 1.407 84 I HN 0.722 nan 8.210 nan 0.000 0.501 85 I N 7.121 127.635 120.570 -0.093 0.000 2.428 85 I HA 0.608 4.778 4.170 0.000 0.000 0.289 85 I C -0.392 175.699 176.117 -0.043 0.000 1.019 85 I CA -0.605 60.677 61.300 -0.030 0.000 1.351 85 I CB 1.092 39.100 38.000 0.014 0.000 1.412 85 I HN 0.370 nan 8.210 nan 0.000 0.513 86 V N 2.041 121.939 119.914 -0.026 0.000 3.046 86 V HA 0.573 4.693 4.120 0.000 0.000 0.316 86 V C -2.355 173.729 176.094 -0.017 0.000 1.104 86 V CA -1.809 60.474 62.300 -0.029 0.000 1.006 86 V CB 1.277 33.085 31.823 -0.026 0.000 1.058 86 V HN 0.546 nan 8.190 nan 0.000 0.440 87 P HA 0.013 nan 4.420 nan 0.000 0.237 87 P C 0.960 178.256 177.300 -0.007 0.000 1.178 87 P CA 0.850 63.943 63.100 -0.012 0.000 0.766 87 P CB 0.147 31.838 31.700 -0.015 0.000 0.876 88 E N -0.890 119.306 120.200 -0.006 0.000 2.489 88 E HA 0.039 4.389 4.350 0.000 0.000 0.193 88 E C 1.229 177.830 176.600 0.002 0.000 1.057 88 E CA 0.409 56.807 56.400 -0.002 0.000 0.866 88 E CB -0.469 29.229 29.700 -0.004 0.000 0.916 88 E HN 0.334 nan 8.360 nan 0.000 0.500 89 M N 0.724 120.327 119.600 0.005 0.000 2.441 89 M HA 0.257 4.737 4.480 0.000 0.000 0.244 89 M C 0.580 176.887 176.300 0.013 0.000 1.122 89 M CA 0.005 55.312 55.300 0.011 0.000 1.041 89 M CB 0.295 32.905 32.600 0.017 0.000 1.438 89 M HN -0.046 nan 8.290 nan 0.000 0.484 90 I N 0.816 121.391 120.570 0.009 0.000 2.648 90 I HA 0.089 4.259 4.170 0.000 0.000 0.284 90 I C 1.368 177.491 176.117 0.010 0.000 1.153 90 I CA 0.577 61.883 61.300 0.010 0.000 1.426 90 I CB 0.296 38.300 38.000 0.007 0.000 1.381 90 I HN 0.527 nan 8.210 nan 0.000 0.571 91 G N 4.139 112.947 108.800 0.012 0.000 4.391 91 G HA2 -0.259 3.701 3.960 0.000 0.000 0.210 91 G HA3 -0.259 3.701 3.960 0.000 0.000 0.210 91 G C 0.302 175.209 174.900 0.011 0.000 1.547 91 G CA -0.078 45.028 45.100 0.010 0.000 1.103 91 G HN 0.569 nan 8.290 nan 0.000 0.637 92 S N 0.977 116.683 115.700 0.010 0.000 2.546 92 S HA 0.397 4.867 4.470 0.000 0.000 0.290 92 S C 0.574 175.182 174.600 0.014 0.000 1.290 92 S CA 0.074 58.279 58.200 0.009 0.000 1.069 92 S CB 1.643 64.847 63.200 0.007 0.000 0.846 92 S HN 0.993 nan 8.310 nan 0.000 0.495 93 V N 5.199 125.119 119.914 0.010 0.000 2.387 93 V HA 0.135 4.255 4.120 0.000 0.000 0.260 93 V C 0.458 176.564 176.094 0.019 0.000 1.054 93 V CA -0.290 62.019 62.300 0.015 0.000 0.967 93 V CB 0.700 32.526 31.823 0.004 0.000 1.036 93 V HN 0.661 nan 8.190 nan 0.000 0.481 94 V N 4.890 124.827 119.914 0.038 0.000 2.785 94 V HA 0.790 4.910 4.120 0.000 0.000 0.300 94 V C 0.890 177.033 176.094 0.082 0.000 1.062 94 V CA 0.325 62.658 62.300 0.054 0.000 1.029 94 V CB 1.801 33.662 31.823 0.063 0.000 1.024 94 V HN 0.910 nan 8.190 nan 0.000 0.477 95 G N 6.179 115.047 108.800 0.113 0.000 4.713 95 G HA2 0.335 4.295 3.960 0.000 0.000 0.318 95 G HA3 0.335 4.295 3.960 0.000 0.000 0.318 95 G C -0.405 174.715 174.900 0.368 0.000 1.435 95 G CA -0.315 44.892 45.100 0.178 0.000 0.965 95 G HN 0.743 nan 8.290 nan 0.000 0.542 96 I N 1.235 121.998 120.570 0.322 0.000 2.588 96 I HA 0.328 4.498 4.170 0.000 0.000 0.283 96 I C -0.114 176.193 176.117 0.317 0.000 1.119 96 I CA -0.748 60.738 61.300 0.311 0.000 1.419 96 I CB 0.705 38.815 38.000 0.183 0.000 1.394 96 I HN 0.279 nan 8.210 nan 0.000 0.562 97 Y N 6.800 127.065 120.300 -0.058 0.000 2.326 97 Y HA 0.258 4.808 4.550 -0.000 0.000 0.324 97 Y C 0.277 175.938 175.900 -0.397 0.000 1.291 97 Y CA -0.942 56.803 58.100 -0.591 0.000 1.348 97 Y CB 1.272 39.162 38.460 -0.951 0.000 1.294 97 Y HN 0.720 nan 8.280 nan 0.000 0.525 98 N N -0.450 117.942 118.700 -0.514 0.000 2.979 98 N HA 0.338 5.078 4.740 0.000 0.000 0.247 98 N C 0.484 175.622 175.510 -0.620 0.000 1.012 98 N CA 0.411 53.210 53.050 -0.419 0.000 1.061 98 N CB 1.024 39.351 38.487 -0.266 0.000 1.677 98 N HN 0.745 nan 8.380 nan 0.000 0.558 99 G N 0.253 108.508 108.800 -0.908 0.000 4.169 99 G HA2 0.025 3.985 3.960 0.000 0.000 0.120 99 G HA3 0.025 3.985 3.960 0.000 0.000 0.120 99 G C 0.214 174.674 174.900 -0.733 0.000 1.133 99 G CA -0.185 44.430 45.100 -0.809 0.000 1.098 99 G HN -0.054 nan 8.290 nan 0.000 0.379 100 K N 0.739 120.921 120.400 -0.362 0.000 2.323 100 K HA 0.641 4.961 4.320 0.000 0.000 0.197 100 K C 0.692 177.274 176.600 -0.031 0.000 1.043 100 K CA 0.794 56.991 56.287 -0.151 0.000 0.997 100 K CB 0.974 33.423 32.500 -0.086 0.000 0.807 100 K HN 0.473 nan 8.250 nan 0.000 0.497 101 A N 0.173 122.945 122.820 -0.080 0.000 2.567 101 A HA 0.729 5.049 4.320 0.000 0.000 0.289 101 A C -1.596 175.971 177.584 -0.028 0.000 1.177 101 A CA -0.742 51.334 52.037 0.064 0.000 0.694 101 A CB 0.766 19.805 19.000 0.065 0.000 1.292 101 A HN 0.012 nan 8.150 nan 0.000 0.425 102 F N -0.068 119.965 119.950 0.138 0.000 2.611 102 F HA 0.625 5.152 4.527 -0.000 0.000 0.324 102 F C 0.673 176.511 175.800 0.063 0.000 1.061 102 F CA -0.479 57.589 58.000 0.114 0.000 0.954 102 F CB 2.222 41.270 39.000 0.079 0.000 1.301 102 F HN 0.583 nan 8.300 nan 0.000 0.482 103 N N 1.563 120.421 118.700 0.263 0.000 2.639 103 N HA -0.003 4.737 4.740 0.000 0.000 0.265 103 N C -1.436 174.144 175.510 0.117 0.000 1.689 103 N CA -0.154 52.983 53.050 0.145 0.000 0.813 103 N CB 0.284 38.827 38.487 0.093 0.000 1.353 103 N HN 0.628 nan 8.380 nan 0.000 0.510 104 Q N 0.096 119.964 119.800 0.114 0.000 3.189 104 Q HA -0.165 4.175 4.340 0.000 0.000 0.046 104 Q C -0.462 175.578 176.000 0.067 0.000 1.687 104 Q CA 0.940 56.787 55.803 0.074 0.000 0.259 104 Q CB -0.047 28.718 28.738 0.045 0.000 0.599 104 Q HN 0.254 nan 8.270 nan 0.000 0.327 105 V N 2.913 122.865 119.914 0.064 0.000 2.509 105 V HA 0.239 4.359 4.120 0.000 0.000 0.284 105 V C 0.701 176.820 176.094 0.041 0.000 1.047 105 V CA -0.145 62.190 62.300 0.057 0.000 0.952 105 V CB 1.643 33.504 31.823 0.064 0.000 0.988 105 V HN 0.691 nan 8.190 nan 0.000 0.469 106 E N 4.555 124.778 120.200 0.038 0.000 2.186 106 E HA 0.413 4.763 4.350 0.000 0.000 0.255 106 E C -1.109 175.511 176.600 0.034 0.000 0.881 106 E CA -0.553 55.865 56.400 0.030 0.000 0.752 106 E CB 1.511 31.226 29.700 0.026 0.000 1.176 106 E HN 0.740 nan 8.360 nan 0.000 0.421 107 I N 4.606 125.195 120.570 0.033 0.000 2.342 107 I HA 0.351 4.521 4.170 0.000 0.000 0.291 107 I C -0.547 175.587 176.117 0.029 0.000 1.010 107 I CA -0.420 60.902 61.300 0.036 0.000 1.308 107 I CB 0.276 38.299 38.000 0.038 0.000 1.400 107 I HN 0.532 nan 8.210 nan 0.000 0.488 108 R N 7.734 128.252 120.500 0.031 0.000 2.758 108 R HA 0.455 4.795 4.340 0.000 0.000 0.265 108 R C -1.939 174.374 176.300 0.021 0.000 1.016 108 R CA -1.647 54.468 56.100 0.025 0.000 1.040 108 R CB 0.720 31.038 30.300 0.029 0.000 1.152 108 R HN 0.454 nan 8.270 nan 0.000 0.503 109 P HA 0.002 nan 4.420 nan 0.000 0.245 109 P C -0.238 177.065 177.300 0.005 0.000 1.212 109 P CA 0.838 63.942 63.100 0.007 0.000 0.774 109 P CB 0.364 32.067 31.700 0.004 0.000 0.999 110 E N -0.788 119.420 120.200 0.014 0.000 2.415 110 E HA 0.178 4.528 4.350 0.000 0.000 0.197 110 E C 1.700 178.312 176.600 0.020 0.000 1.007 110 E CA 0.319 56.728 56.400 0.016 0.000 0.890 110 E CB -0.099 29.617 29.700 0.027 0.000 0.891 110 E HN 0.256 nan 8.360 nan 0.000 0.496 111 M N 0.702 120.321 119.600 0.032 0.000 2.541 111 M HA 0.055 4.535 4.480 0.000 0.000 0.252 111 M C -0.088 176.201 176.300 -0.018 0.000 1.125 111 M CA 0.247 55.588 55.300 0.068 0.000 1.091 111 M CB 0.449 33.109 32.600 0.099 0.000 1.420 111 M HN -0.047 nan 8.290 nan 0.000 0.486 112 L N 0.787 121.974 121.223 -0.060 0.000 2.418 112 L HA 0.265 4.605 4.340 0.000 0.000 0.274 112 L C 1.127 177.885 176.870 -0.188 0.000 1.135 112 L CA 0.750 55.535 54.840 -0.091 0.000 0.870 112 L CB -0.373 41.651 42.059 -0.058 0.000 1.154 112 L HN 0.505 nan 8.230 nan 0.000 0.462 113 G N 2.166 110.829 108.800 -0.228 0.000 3.611 113 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 113 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 113 G C 0.458 175.217 174.900 -0.236 0.000 1.023 113 G CA -0.520 44.412 45.100 -0.280 0.000 0.887 113 G HN 0.551 nan 8.290 nan 0.000 0.420 114 H N -0.312 118.776 119.070 0.029 0.000 2.417 114 H HA 0.669 5.225 4.556 0.000 0.000 0.325 114 H C 0.116 175.482 175.328 0.064 0.000 1.549 114 H CA -0.109 55.998 56.048 0.099 0.000 1.476 114 H CB 0.170 29.997 29.762 0.109 0.000 1.732 114 H HN 0.188 nan 8.280 nan 0.000 0.695 115 Y N -0.666 119.741 120.300 0.178 0.000 2.453 115 Y HA 0.217 4.767 4.550 0.000 0.000 0.344 115 Y C 0.653 176.614 175.900 0.101 0.000 1.323 115 Y CA -0.685 57.479 58.100 0.106 0.000 1.526 115 Y CB 0.418 38.924 38.460 0.075 0.000 1.603 115 Y HN 0.183 nan 8.280 nan 0.000 0.563 116 L N 1.666 123.046 121.223 0.261 0.000 2.312 116 L HA 0.498 4.838 4.340 0.000 0.000 0.287 116 L C 0.292 177.247 176.870 0.143 0.000 1.091 116 L CA -0.015 54.926 54.840 0.168 0.000 0.846 116 L CB -0.578 41.561 42.059 0.134 0.000 1.219 116 L HN 0.715 nan 8.230 nan 0.000 0.439 117 G N 0.000 108.862 108.800 0.104 0.000 0.000 117 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 117 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 117 G CA 0.000 45.127 45.100 0.045 0.000 0.000 117 G HN 0.000 nan 8.290 nan 0.000 0.000