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 2v94_1_A DATA FIRST_RESID -3 DATA SEQUENCE FXLEXEIKIT EVKENKLIGR KEIYFEIYHP GEPTPSRKDV KGKLVAXLDL DATA SEQUENCE NPETTVIQYI RSYFGSYKSK GYAKYYYDKD RXLYIEPEYI LIRDGII 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 -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.792 175.800 -0.013 0.000 0.967 -3 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 -3 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 3 I N 3.876 124.523 120.570 0.128 0.000 2.353 3 I HA 0.328 4.499 4.170 0.001 0.000 0.293 3 I C -0.035 176.163 176.117 0.135 0.000 0.992 3 I CA -0.690 60.701 61.300 0.153 0.000 1.268 3 I CB 1.530 39.563 38.000 0.055 0.000 1.387 3 I HN 0.390 nan 8.210 nan 0.000 0.478 4 K N 7.340 127.852 120.400 0.187 0.000 2.367 4 K HA 0.394 4.714 4.320 0.001 0.000 0.263 4 K C -0.731 175.983 176.600 0.190 0.000 1.000 4 K CA -0.709 55.664 56.287 0.144 0.000 0.891 4 K CB 0.967 33.535 32.500 0.114 0.000 1.117 4 K HN 0.427 nan 8.250 nan 0.000 0.443 5 I N 5.092 125.745 120.570 0.139 0.000 2.517 5 I HA -0.035 4.136 4.170 0.001 0.000 0.285 5 I C 1.603 177.808 176.117 0.147 0.000 1.106 5 I CA 0.359 61.757 61.300 0.163 0.000 1.402 5 I CB 0.649 38.701 38.000 0.087 0.000 1.399 5 I HN 0.823 nan 8.210 nan 0.000 0.535 6 T N 1.959 116.626 114.554 0.187 0.000 3.040 6 T HA 0.174 4.524 4.350 0.001 0.000 0.252 6 T C 0.532 175.308 174.700 0.126 0.000 1.064 6 T CA 0.004 62.184 62.100 0.133 0.000 1.110 6 T CB 0.768 69.707 68.868 0.119 0.000 0.921 6 T HN 0.630 nan 8.240 nan 0.000 0.480 7 E N -0.095 120.219 120.200 0.189 0.000 2.381 7 E HA 0.507 4.857 4.350 0.001 0.000 0.286 7 E C -2.282 174.453 176.600 0.226 0.000 0.960 7 E CA -0.679 55.830 56.400 0.181 0.000 0.793 7 E CB 2.567 32.361 29.700 0.156 0.000 1.225 7 E HN 0.070 nan 8.360 nan 0.000 0.420 8 V N 4.052 124.059 119.914 0.156 0.000 2.588 8 V HA 0.503 4.623 4.120 0.001 0.000 0.304 8 V C -0.654 175.516 176.094 0.125 0.000 1.042 8 V CA -0.883 61.500 62.300 0.138 0.000 0.877 8 V CB 1.884 33.757 31.823 0.083 0.000 0.996 8 V HN 0.478 nan 8.190 nan 0.000 0.425 9 K N 3.191 123.673 120.400 0.137 0.000 2.292 9 K HA 0.495 4.816 4.320 0.001 0.000 0.257 9 K C -0.545 176.112 176.600 0.095 0.000 0.940 9 K CA -0.646 55.709 56.287 0.113 0.000 0.811 9 K CB 2.176 34.754 32.500 0.131 0.000 1.120 9 K HN 0.566 nan 8.250 nan 0.000 0.428 10 E N 2.157 122.412 120.200 0.092 0.000 2.105 10 E HA 0.060 4.411 4.350 0.001 0.000 0.285 10 E C -0.247 176.407 176.600 0.090 0.000 1.055 10 E CA -0.306 56.159 56.400 0.108 0.000 0.843 10 E CB 0.715 30.486 29.700 0.117 0.000 1.067 10 E HN 0.276 nan 8.360 nan 0.000 0.398 11 N N 3.785 122.533 118.700 0.080 0.000 2.500 11 N HA 0.018 4.759 4.740 0.001 0.000 0.236 11 N C 0.573 176.129 175.510 0.076 0.000 1.022 11 N CA -0.269 52.818 53.050 0.061 0.000 0.935 11 N CB 0.531 39.036 38.487 0.032 0.000 1.147 11 N HN 0.077 nan 8.380 nan 0.000 0.512 12 K N 3.193 123.634 120.400 0.068 0.000 2.155 12 K HA 0.048 4.368 4.320 0.001 0.000 0.203 12 K C 1.600 178.233 176.600 0.055 0.000 1.052 12 K CA 0.699 57.023 56.287 0.062 0.000 0.948 12 K CB 0.032 32.557 32.500 0.041 0.000 0.728 12 K HN 0.547 nan 8.250 nan 0.000 0.448 13 L N 0.174 121.426 121.223 0.048 0.000 2.109 13 L HA -0.028 4.313 4.340 0.001 0.000 0.207 13 L C 2.253 179.154 176.870 0.052 0.000 1.086 13 L CA 1.011 55.877 54.840 0.043 0.000 0.760 13 L CB -0.263 41.819 42.059 0.038 0.000 0.910 13 L HN 0.047 nan 8.230 nan 0.000 0.437 14 I N -0.807 119.799 120.570 0.060 0.000 3.035 14 I HA 0.074 4.245 4.170 0.001 0.000 0.271 14 I C 1.103 177.276 176.117 0.092 0.000 1.190 14 I CA 0.605 61.951 61.300 0.076 0.000 1.472 14 I CB 0.039 38.080 38.000 0.068 0.000 1.116 14 I HN 0.393 nan 8.210 nan 0.000 0.443 15 G N 3.187 112.039 108.800 0.087 0.000 2.414 15 G HA2 -0.217 3.744 3.960 0.001 0.000 0.256 15 G HA3 -0.217 3.744 3.960 0.001 0.000 0.256 15 G C 0.027 174.964 174.900 0.063 0.000 1.128 15 G CA 0.077 45.276 45.100 0.166 0.000 0.944 15 G HN 0.578 nan 8.290 nan 0.000 0.500 16 R N -1.591 118.855 120.500 -0.090 0.000 2.710 16 R HA 0.706 5.047 4.340 0.001 0.000 0.270 16 R C -0.747 175.396 176.300 -0.261 0.000 1.021 16 R CA -1.298 54.528 56.100 -0.457 0.000 0.889 16 R CB 1.291 31.024 30.300 -0.945 0.000 1.243 16 R HN 0.108 nan 8.270 nan 0.000 0.464 17 K N 1.310 121.516 120.400 -0.323 0.000 2.172 17 K HA 0.231 4.551 4.320 0.001 0.000 0.276 17 K C -0.833 175.698 176.600 -0.114 0.000 1.013 17 K CA -0.561 55.659 56.287 -0.111 0.000 0.913 17 K CB 1.631 34.100 32.500 -0.053 0.000 1.055 17 K HN 0.500 nan 8.250 nan 0.000 0.461 18 E N 2.957 123.157 120.200 -0.001 0.000 2.114 18 E HA 0.287 4.638 4.350 0.001 0.000 0.266 18 E C -0.902 175.768 176.600 0.117 0.000 0.896 18 E CA -0.313 56.143 56.400 0.094 0.000 0.750 18 E CB 1.011 30.836 29.700 0.209 0.000 1.121 18 E HN 0.359 nan 8.360 nan 0.000 0.413 19 I N 3.415 124.004 120.570 0.032 0.000 2.410 19 I HA 0.307 4.477 4.170 0.001 0.000 0.286 19 I C -0.996 175.171 176.117 0.082 0.000 1.009 19 I CA -0.844 60.508 61.300 0.087 0.000 1.111 19 I CB 0.822 38.849 38.000 0.044 0.000 1.262 19 I HN 0.412 nan 8.210 nan 0.000 0.443 20 Y N 6.619 127.096 120.300 0.295 0.000 2.360 20 Y HA 0.685 5.235 4.550 0.001 0.000 0.337 20 Y C -0.180 175.891 175.900 0.285 0.000 1.039 20 Y CA -0.662 57.560 58.100 0.203 0.000 1.109 20 Y CB 1.513 40.011 38.460 0.064 0.000 1.201 20 Y HN 0.456 nan 8.280 nan 0.000 0.458 21 F N -1.491 118.571 119.950 0.187 0.000 2.668 21 F HA 0.693 5.220 4.527 0.001 0.000 0.309 21 F C -1.279 174.609 175.800 0.146 0.000 1.117 21 F CA -1.452 56.626 58.000 0.130 0.000 0.951 21 F CB 1.386 40.431 39.000 0.074 0.000 1.323 21 F HN 0.291 nan 8.300 nan 0.000 0.451 22 E N 1.665 122.007 120.200 0.236 0.000 2.204 22 E HA 0.611 4.961 4.350 0.001 0.000 0.276 22 E C -1.256 175.533 176.600 0.316 0.000 0.974 22 E CA -0.837 55.674 56.400 0.186 0.000 0.815 22 E CB 2.576 32.358 29.700 0.137 0.000 1.119 22 E HN 0.521 nan 8.360 nan 0.000 0.393 23 I N 2.763 123.520 120.570 0.312 0.000 2.362 23 I HA 0.167 4.337 4.170 0.001 0.000 0.289 23 I C -1.055 175.290 176.117 0.379 0.000 0.994 23 I CA -0.823 60.699 61.300 0.369 0.000 1.158 23 I CB 0.737 38.975 38.000 0.398 0.000 1.315 23 I HN 0.450 nan 8.210 nan 0.000 0.451 24 Y N 7.049 127.444 120.300 0.158 0.000 2.353 24 Y HA 0.368 4.919 4.550 0.001 0.000 0.340 24 Y C -0.037 175.922 175.900 0.098 0.000 0.972 24 Y CA -1.029 57.105 58.100 0.057 0.000 1.157 24 Y CB 0.418 38.902 38.460 0.042 0.000 1.157 24 Y HN 0.555 nan 8.280 nan 0.000 0.495 25 H N 6.353 125.330 119.070 -0.154 0.000 2.336 25 H HA 0.387 4.944 4.556 0.001 0.000 0.230 25 H C -3.102 171.973 175.328 -0.423 0.000 1.426 25 H CA -2.423 53.505 56.048 -0.200 0.000 1.359 25 H CB 0.189 29.957 29.762 0.010 0.000 1.555 25 H HN 0.405 nan 8.280 nan 0.000 0.512 26 P HA 0.021 nan 4.420 nan 0.000 0.268 26 P C 1.130 177.909 177.300 -0.869 0.000 1.205 26 P CA 1.189 63.658 63.100 -1.052 0.000 0.771 26 P CB 0.815 32.038 31.700 -0.796 0.000 0.858 27 G N 1.456 109.408 108.800 -1.412 0.000 2.269 27 G HA2 -0.224 3.736 3.960 0.001 0.000 0.277 27 G HA3 -0.224 3.736 3.960 0.001 0.000 0.277 27 G C -0.034 174.718 174.900 -0.247 0.000 1.008 27 G CA 0.268 44.961 45.100 -0.678 0.000 0.774 27 G HN 0.635 nan 8.290 nan 0.000 0.511 28 E N -0.501 119.626 120.200 -0.122 0.000 2.408 28 E HA 0.429 4.780 4.350 0.001 0.000 0.275 28 E C -2.576 174.224 176.600 0.333 0.000 0.935 28 E CA -1.669 54.801 56.400 0.117 0.000 0.775 28 E CB 2.467 32.193 29.700 0.044 0.000 1.277 28 E HN 0.124 nan 8.360 nan 0.000 0.455 29 P HA -0.007 nan 4.420 nan 0.000 0.274 29 P C 0.175 177.406 177.300 -0.114 0.000 1.256 29 P CA -0.236 62.930 63.100 0.110 0.000 0.795 29 P CB 0.246 31.982 31.700 0.059 0.000 1.038 30 T N 1.506 115.913 114.554 -0.244 0.000 2.934 30 T HA 0.149 4.499 4.350 0.001 0.000 0.306 30 T C -1.862 172.659 174.700 -0.297 0.000 1.042 30 T CA -0.909 60.861 62.100 -0.549 0.000 1.145 30 T CB -0.745 67.966 68.868 -0.262 0.000 0.982 30 T HN 0.300 nan 8.240 nan 0.000 0.544 31 P HA 0.249 nan 4.420 nan 0.000 0.276 31 P C -0.328 176.945 177.300 -0.044 0.000 1.252 31 P CA -0.638 62.406 63.100 -0.093 0.000 0.802 31 P CB 0.541 32.220 31.700 -0.034 0.000 1.035 32 S N 0.694 116.383 115.700 -0.017 0.000 2.576 32 S HA 0.120 4.590 4.470 0.001 0.000 0.272 32 S C 1.394 176.001 174.600 0.013 0.000 1.352 32 S CA -0.409 57.789 58.200 -0.002 0.000 1.021 32 S CB 0.501 63.701 63.200 -0.000 0.000 0.887 32 S HN 0.341 nan 8.310 nan 0.000 0.542 33 R N 0.984 121.496 120.500 0.019 0.000 2.091 33 R HA -0.121 4.220 4.340 0.001 0.000 0.238 33 R C 2.378 178.687 176.300 0.014 0.000 1.136 33 R CA 1.733 57.850 56.100 0.027 0.000 0.959 33 R CB -0.480 29.833 30.300 0.022 0.000 0.856 33 R HN 0.806 nan 8.270 nan 0.000 0.437 34 K N 0.745 121.149 120.400 0.005 0.000 2.044 34 K HA -0.195 4.125 4.320 0.001 0.000 0.210 34 K C 1.338 177.935 176.600 -0.004 0.000 1.049 34 K CA 2.037 58.323 56.287 -0.002 0.000 0.927 34 K CB 0.029 32.528 32.500 -0.002 0.000 0.713 34 K HN 0.061 nan 8.250 nan 0.000 0.443 35 D N -0.122 120.279 120.400 0.002 0.000 2.162 35 D HA -0.094 4.547 4.640 0.001 0.000 0.203 35 D C 1.964 178.267 176.300 0.004 0.000 0.967 35 D CA 0.748 54.750 54.000 0.002 0.000 0.840 35 D CB -0.028 40.777 40.800 0.008 0.000 0.972 35 D HN 0.035 nan 8.370 nan 0.000 0.482 36 V N 1.226 121.152 119.914 0.020 0.000 2.295 36 V HA -0.235 3.886 4.120 0.001 0.000 0.246 36 V C 2.491 178.563 176.094 -0.035 0.000 1.049 36 V CA 1.555 63.876 62.300 0.035 0.000 1.024 36 V CB -0.415 31.474 31.823 0.109 0.000 0.648 36 V HN 0.152 nan 8.190 nan 0.000 0.447 37 K N 0.275 120.655 120.400 -0.033 0.000 2.074 37 K HA -0.198 4.123 4.320 0.001 0.000 0.209 37 K C 2.144 178.698 176.600 -0.078 0.000 1.048 37 K CA 1.857 58.102 56.287 -0.068 0.000 0.926 37 K CB -0.681 31.796 32.500 -0.039 0.000 0.713 37 K HN 0.498 nan 8.250 nan 0.000 0.444 38 G N 0.874 109.644 108.800 -0.051 0.000 2.446 38 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 38 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 38 G C 1.462 176.325 174.900 -0.061 0.000 1.168 38 G CA 1.041 46.113 45.100 -0.046 0.000 0.771 38 G HN 0.227 nan 8.290 nan 0.000 0.551 39 K N -0.468 119.895 120.400 -0.062 0.000 2.057 39 K HA 0.086 4.406 4.320 0.001 0.000 0.206 39 K C 2.313 178.839 176.600 -0.123 0.000 1.050 39 K CA 0.587 56.831 56.287 -0.070 0.000 0.935 39 K CB -0.451 32.024 32.500 -0.042 0.000 0.715 39 K HN 0.273 nan 8.250 nan 0.000 0.439 40 L N 0.031 121.140 121.223 -0.191 0.000 2.017 40 L HA -0.130 4.210 4.340 0.001 0.000 0.208 40 L C 1.825 178.564 176.870 -0.219 0.000 1.073 40 L CA 1.517 56.183 54.840 -0.289 0.000 0.745 40 L CB -0.460 41.323 42.059 -0.460 0.000 0.894 40 L HN -0.041 nan 8.230 nan 0.000 0.432 41 V N 0.327 120.140 119.914 -0.170 0.000 2.343 41 V HA -0.185 3.935 4.120 0.001 0.000 0.247 41 V C 1.928 177.951 176.094 -0.118 0.000 1.051 41 V CA 1.004 63.221 62.300 -0.140 0.000 1.036 41 V CB -1.331 30.439 31.823 -0.089 0.000 0.654 41 V HN 0.577 nan 8.190 nan 0.000 0.451 45 D N 2.004 122.326 120.400 -0.130 0.000 2.718 45 D HA -0.148 4.492 4.640 0.001 0.000 0.242 45 D C -0.736 175.476 176.300 -0.147 0.000 1.123 45 D CA 0.867 54.804 54.000 -0.105 0.000 0.690 45 D CB -0.830 39.928 40.800 -0.070 0.000 1.059 45 D HN 0.262 nan 8.370 nan 0.000 0.429 46 L N 0.347 121.451 121.223 -0.197 0.000 2.334 46 L HA 0.408 4.749 4.340 0.001 0.000 0.272 46 L C 1.077 177.912 176.870 -0.059 0.000 1.020 46 L CA -1.090 53.568 54.840 -0.303 0.000 0.812 46 L CB 1.209 42.947 42.059 -0.535 0.000 1.264 46 L HN 0.009 nan 8.230 nan 0.000 0.439 47 N N 3.377 122.157 118.700 0.133 0.000 2.452 47 N HA 0.074 4.815 4.740 0.001 0.000 0.266 47 N C -1.673 173.941 175.510 0.173 0.000 1.175 47 N CA -1.554 51.600 53.050 0.172 0.000 0.945 47 N CB 1.212 39.824 38.487 0.209 0.000 1.063 47 N HN 0.340 nan 8.380 nan 0.000 0.472 48 P HA -0.096 nan 4.420 nan 0.000 0.223 48 P C 0.341 177.664 177.300 0.039 0.000 1.151 48 P CA 1.087 64.214 63.100 0.044 0.000 0.787 48 P CB 0.416 32.121 31.700 0.008 0.000 0.788 49 E N -0.075 120.147 120.200 0.035 0.000 2.338 49 E HA -0.073 4.278 4.350 0.001 0.000 0.197 49 E C 0.880 177.467 176.600 -0.021 0.000 1.007 49 E CA 1.482 57.883 56.400 0.001 0.000 0.849 49 E CB -0.303 29.395 29.700 -0.004 0.000 0.774 49 E HN 0.396 nan 8.360 nan 0.000 0.506 50 T N -2.240 112.312 114.554 -0.003 0.000 3.339 50 T HA 0.166 4.517 4.350 0.001 0.000 0.292 50 T C 0.048 174.735 174.700 -0.022 0.000 1.012 50 T CA -0.543 61.508 62.100 -0.081 0.000 0.937 50 T CB 0.664 69.406 68.868 -0.210 0.000 1.164 50 T HN -0.244 nan 8.240 nan 0.000 0.509 51 T N 2.034 116.638 114.554 0.083 0.000 2.758 51 T HA 0.593 4.944 4.350 0.001 0.000 0.285 51 T C -0.617 174.096 174.700 0.022 0.000 0.981 51 T CA -0.448 61.733 62.100 0.135 0.000 0.965 51 T CB 1.659 70.595 68.868 0.114 0.000 0.927 51 T HN 0.148 nan 8.240 nan 0.000 0.448 52 V N 5.478 125.389 119.914 -0.005 0.000 2.357 52 V HA 0.369 4.489 4.120 0.001 0.000 0.281 52 V C 0.141 176.162 176.094 -0.121 0.000 1.015 52 V CA -0.803 61.464 62.300 -0.056 0.000 0.827 52 V CB 0.961 32.768 31.823 -0.026 0.000 1.018 52 V HN 0.852 nan 8.190 nan 0.000 0.432 53 I N 3.666 124.179 120.570 -0.096 0.000 2.598 53 I HA 0.039 4.209 4.170 0.001 0.000 0.284 53 I C 1.308 177.338 176.117 -0.144 0.000 1.140 53 I CA 0.304 61.543 61.300 -0.102 0.000 1.420 53 I CB 1.294 39.287 38.000 -0.011 0.000 1.387 53 I HN 0.662 nan 8.210 nan 0.000 0.553 54 Q N 7.096 126.741 119.800 -0.258 0.000 2.200 54 Q HA 0.022 4.362 4.340 0.001 0.000 0.197 54 Q C -0.816 175.207 176.000 0.040 0.000 0.953 54 Q CA 1.337 57.037 55.803 -0.171 0.000 0.851 54 Q CB 0.359 28.908 28.738 -0.315 0.000 0.938 54 Q HN 0.625 nan 8.270 nan 0.000 0.488 55 Y N -2.660 117.659 120.300 0.032 0.000 2.638 55 Y HA 0.669 5.220 4.550 0.001 0.000 0.335 55 Y C -1.421 174.493 175.900 0.023 0.000 1.155 55 Y CA -1.993 56.133 58.100 0.043 0.000 1.046 55 Y CB 0.922 39.423 38.460 0.068 0.000 1.303 55 Y HN -0.145 nan 8.280 nan 0.000 0.460 56 I N 3.720 124.470 120.570 0.300 0.000 2.497 56 I HA 0.420 4.591 4.170 0.001 0.000 0.284 56 I C -1.016 175.188 176.117 0.144 0.000 1.060 56 I CA -0.996 60.414 61.300 0.184 0.000 1.071 56 I CB 1.510 39.572 38.000 0.104 0.000 1.216 56 I HN 0.493 nan 8.210 nan 0.000 0.442 57 R N 3.829 124.408 120.500 0.132 0.000 2.349 57 R HA 0.663 5.003 4.340 0.001 0.000 0.299 57 R C -0.533 175.651 176.300 -0.193 0.000 1.027 57 R CA -0.551 55.480 56.100 -0.115 0.000 0.958 57 R CB 1.565 31.770 30.300 -0.158 0.000 1.047 57 R HN 0.471 nan 8.270 nan 0.000 0.468 58 S N 1.481 116.938 115.700 -0.404 0.000 2.677 58 S HA 0.723 5.193 4.470 0.001 0.000 0.304 58 S C -1.233 172.903 174.600 -0.774 0.000 1.108 58 S CA -0.613 57.396 58.200 -0.317 0.000 0.944 58 S CB 1.276 64.384 63.200 -0.152 0.000 1.127 58 S HN 0.463 nan 8.310 nan 0.000 0.511 59 Y N 0.025 120.243 120.300 -0.136 0.000 2.396 59 Y HA 0.396 4.947 4.550 0.001 0.000 0.332 59 Y C 0.104 175.927 175.900 -0.127 0.000 1.034 59 Y CA -0.921 57.082 58.100 -0.161 0.000 1.057 59 Y CB 0.621 39.051 38.460 -0.049 0.000 1.220 59 Y HN 0.577 nan 8.280 nan 0.000 0.440 60 F N 0.842 120.848 119.950 0.092 0.000 2.202 60 F HA -0.079 4.448 4.527 0.001 0.000 0.301 60 F C 2.161 177.959 175.800 -0.004 0.000 1.082 60 F CA 1.797 59.814 58.000 0.028 0.000 1.313 60 F CB -0.499 38.510 39.000 0.015 0.000 1.024 60 F HN 0.788 nan 8.300 nan 0.000 0.495 61 G N -1.463 107.461 108.800 0.208 0.000 2.920 61 G HA2 0.208 4.168 3.960 0.001 0.000 0.208 61 G HA3 0.208 4.168 3.960 0.001 0.000 0.208 61 G C 0.221 175.128 174.900 0.012 0.000 1.159 61 G CA 0.723 45.880 45.100 0.095 0.000 0.784 61 G HN 0.392 nan 8.290 nan 0.000 0.535 62 S N -1.951 113.748 115.700 -0.001 0.000 2.625 62 S HA 0.453 4.923 4.470 0.001 0.000 0.271 62 S C -0.478 174.054 174.600 -0.113 0.000 1.161 62 S CA -0.746 57.417 58.200 -0.061 0.000 0.820 62 S CB 0.836 64.038 63.200 0.004 0.000 1.137 62 S HN -0.014 nan 8.310 nan 0.000 0.470 63 Y N 0.887 121.200 120.300 0.022 0.000 2.495 63 Y HA 0.424 4.975 4.550 0.001 0.000 0.293 63 Y C 0.677 176.289 175.900 -0.480 0.000 1.186 63 Y CA -0.249 57.684 58.100 -0.278 0.000 1.266 63 Y CB 0.097 38.411 38.460 -0.244 0.000 1.101 63 Y HN 0.363 nan 8.280 nan 0.000 0.517 64 K N 0.150 120.581 120.400 0.051 0.000 2.206 64 K HA 0.574 4.894 4.320 0.001 0.000 0.264 64 K C -0.300 176.471 176.600 0.284 0.000 0.967 64 K CA -0.375 56.000 56.287 0.147 0.000 0.844 64 K CB 1.925 34.495 32.500 0.116 0.000 1.099 64 K HN -0.109 nan 8.250 nan 0.000 0.441 65 S N 1.669 117.589 115.700 0.368 0.000 2.648 65 S HA 0.470 4.941 4.470 0.001 0.000 0.305 65 S C -0.923 173.838 174.600 0.268 0.000 1.094 65 S CA -0.911 57.528 58.200 0.398 0.000 0.983 65 S CB 1.555 64.985 63.200 0.384 0.000 1.101 65 S HN 0.379 nan 8.310 nan 0.000 0.514 66 K N 0.822 121.362 120.400 0.232 0.000 2.507 66 K HA 0.601 4.922 4.320 0.001 0.000 0.252 66 K C -0.401 176.179 176.600 -0.033 0.000 0.943 66 K CA -0.604 55.739 56.287 0.094 0.000 0.808 66 K CB 2.047 34.679 32.500 0.220 0.000 1.142 66 K HN 0.715 nan 8.250 nan 0.000 0.426 67 G N 1.272 109.739 108.800 -0.555 0.000 2.537 67 G HA2 0.490 4.451 3.960 0.001 0.000 0.308 67 G HA3 0.490 4.451 3.960 0.001 0.000 0.308 67 G C -2.083 172.275 174.900 -0.905 0.000 1.237 67 G CA -0.324 44.263 45.100 -0.856 0.000 0.968 67 G HN 0.438 nan 8.290 nan 0.000 0.481 68 Y N 0.493 120.217 120.300 -0.961 0.000 2.373 68 Y HA 0.728 5.278 4.550 0.001 0.000 0.336 68 Y C -0.472 175.187 175.900 -0.402 0.000 0.979 68 Y CA -1.616 55.975 58.100 -0.847 0.000 1.080 68 Y CB 1.662 39.362 38.460 -1.266 0.000 1.190 68 Y HN 0.853 nan 8.280 nan 0.000 0.446 69 A N 5.750 128.318 122.820 -0.420 0.000 2.435 69 A HA 0.804 5.125 4.320 0.001 0.000 0.304 69 A C -1.476 175.786 177.584 -0.538 0.000 1.064 69 A CA -1.081 50.717 52.037 -0.398 0.000 0.727 69 A CB 1.471 20.421 19.000 -0.083 0.000 1.284 69 A HN 0.709 nan 8.150 nan 0.000 0.415 70 K N 0.565 120.709 120.400 -0.427 0.000 2.221 70 K HA 0.455 4.775 4.320 0.001 0.000 0.258 70 K C -1.827 174.663 176.600 -0.183 0.000 0.944 70 K CA -0.364 55.721 56.287 -0.335 0.000 0.823 70 K CB 2.014 34.317 32.500 -0.328 0.000 1.113 70 K HN 0.648 nan 8.250 nan 0.000 0.431 71 Y N 2.753 122.822 120.300 -0.386 0.000 2.328 71 Y HA 0.297 4.847 4.550 0.001 0.000 0.337 71 Y C -1.425 174.143 175.900 -0.553 0.000 0.966 71 Y CA -0.838 57.056 58.100 -0.344 0.000 1.136 71 Y CB 0.671 38.941 38.460 -0.316 0.000 1.170 71 Y HN 0.480 nan 8.280 nan 0.000 0.470 72 Y N 6.212 126.005 120.300 -0.845 0.000 2.327 72 Y HA 0.141 4.691 4.550 0.001 0.000 0.336 72 Y C 0.258 175.636 175.900 -0.870 0.000 1.035 72 Y CA -0.213 57.483 58.100 -0.673 0.000 1.165 72 Y CB 0.583 38.827 38.460 -0.360 0.000 1.181 72 Y HN 0.704 nan 8.280 nan 0.000 0.494 73 Y N -0.168 119.981 120.300 -0.252 0.000 2.274 73 Y HA -0.172 4.379 4.550 0.001 0.000 0.290 73 Y C 1.004 176.861 175.900 -0.072 0.000 1.145 73 Y CA 1.027 59.045 58.100 -0.136 0.000 1.203 73 Y CB 0.215 38.664 38.460 -0.019 0.000 0.984 73 Y HN 0.467 nan 8.280 nan 0.000 0.533 74 D N -0.097 120.367 120.400 0.107 0.000 2.502 74 D HA 0.067 4.708 4.640 0.001 0.000 0.249 74 D C 0.719 177.030 176.300 0.019 0.000 1.092 74 D CA -0.261 53.782 54.000 0.070 0.000 0.839 74 D CB 1.536 42.394 40.800 0.096 0.000 1.264 74 D HN 0.043 nan 8.370 nan 0.000 0.511 75 K N 3.561 123.949 120.400 -0.019 0.000 2.074 75 K HA -0.181 4.140 4.320 0.001 0.000 0.209 75 K C 0.532 177.086 176.600 -0.077 0.000 1.048 75 K CA 1.394 57.640 56.287 -0.068 0.000 0.926 75 K CB 0.078 32.545 32.500 -0.055 0.000 0.713 75 K HN 0.487 nan 8.250 nan 0.000 0.444 76 D N 0.487 120.882 120.400 -0.010 0.000 2.183 76 D HA -0.118 4.522 4.640 0.001 0.000 0.203 76 D C 1.314 177.699 176.300 0.142 0.000 0.969 76 D CA 0.512 54.529 54.000 0.030 0.000 0.842 76 D CB -0.004 40.862 40.800 0.109 0.000 0.957 76 D HN 0.127 nan 8.370 nan 0.000 0.484 80 Y N 1.013 121.240 120.300 -0.123 0.000 2.314 80 Y HA 0.001 4.552 4.550 0.001 0.000 0.293 80 Y C 2.427 178.288 175.900 -0.065 0.000 1.129 80 Y CA 1.275 59.332 58.100 -0.072 0.000 1.201 80 Y CB 0.291 38.725 38.460 -0.043 0.000 0.999 80 Y HN 0.111 nan 8.280 nan 0.000 0.541 81 I N -1.025 119.567 120.570 0.037 0.000 2.729 81 I HA -0.020 4.150 4.170 0.001 0.000 0.256 81 I C 0.562 176.665 176.117 -0.025 0.000 1.115 81 I CA 0.601 61.920 61.300 0.032 0.000 1.446 81 I CB -0.858 37.194 38.000 0.086 0.000 1.176 81 I HN -0.013 nan 8.210 nan 0.000 0.446 82 E N 2.655 122.771 120.200 -0.140 0.000 2.289 82 E HA 0.244 4.595 4.350 0.001 0.000 0.278 82 E C -2.126 174.401 176.600 -0.123 0.000 1.032 82 E CA -2.046 54.268 56.400 -0.142 0.000 0.854 82 E CB 0.281 29.839 29.700 -0.236 0.000 1.046 82 E HN 0.078 nan 8.360 nan 0.000 0.409 83 P HA 0.001 nan 4.420 nan 0.000 0.265 83 P C 0.275 177.491 177.300 -0.140 0.000 1.193 83 P CA 0.124 63.188 63.100 -0.059 0.000 0.765 83 P CB 0.616 32.330 31.700 0.024 0.000 0.823 84 E N 1.690 121.867 120.200 -0.039 0.000 2.160 84 E HA -0.251 4.100 4.350 0.001 0.000 0.195 84 E C 1.639 178.226 176.600 -0.021 0.000 0.991 84 E CA 1.593 57.969 56.400 -0.040 0.000 0.810 84 E CB -0.866 28.834 29.700 -0.000 0.000 0.742 84 E HN 0.690 nan 8.360 nan 0.000 0.466 85 Y N -0.304 119.982 120.300 -0.023 0.000 2.224 85 Y HA -0.088 4.462 4.550 0.001 0.000 0.289 85 Y C 1.882 177.775 175.900 -0.013 0.000 1.146 85 Y CA 0.967 59.058 58.100 -0.014 0.000 1.182 85 Y CB -0.409 38.047 38.460 -0.006 0.000 0.983 85 Y HN -0.039 nan 8.280 nan 0.000 0.524 86 I N 0.447 120.558 120.570 -0.766 0.000 2.286 86 I HA -0.226 3.945 4.170 0.001 0.000 0.245 86 I C 2.375 178.340 176.117 -0.253 0.000 1.104 86 I CA 1.091 62.061 61.300 -0.550 0.000 1.397 86 I CB -0.353 37.290 38.000 -0.595 0.000 1.072 86 I HN 0.301 nan 8.210 nan 0.000 0.417 87 L N 0.244 121.336 121.223 -0.218 0.000 2.046 87 L HA -0.213 4.127 4.340 0.001 0.000 0.208 87 L C 2.584 179.398 176.870 -0.094 0.000 1.077 87 L CA 1.040 55.793 54.840 -0.145 0.000 0.747 87 L CB -0.494 41.478 42.059 -0.146 0.000 0.896 87 L HN 0.217 nan 8.230 nan 0.000 0.432 88 I N 0.037 120.565 120.570 -0.070 0.000 2.090 88 I HA -0.275 3.895 4.170 0.001 0.000 0.236 88 I C 2.633 178.737 176.117 -0.022 0.000 1.064 88 I CA 1.354 62.636 61.300 -0.031 0.000 1.324 88 I CB -1.214 36.787 38.000 0.001 0.000 1.044 88 I HN 0.267 nan 8.210 nan 0.000 0.399 89 R N 0.514 121.007 120.500 -0.011 0.000 2.228 89 R HA -0.232 4.108 4.340 0.001 0.000 0.259 89 R C 0.747 177.038 176.300 -0.016 0.000 1.183 89 R CA 1.870 57.970 56.100 -0.000 0.000 1.002 89 R CB -0.070 30.238 30.300 0.013 0.000 0.879 89 R HN 0.381 nan 8.270 nan 0.000 0.467 90 D N -1.940 118.436 120.400 -0.040 0.000 2.368 90 D HA 0.170 4.810 4.640 0.001 0.000 0.218 90 D C 0.766 177.045 176.300 -0.034 0.000 1.112 90 D CA 0.791 54.768 54.000 -0.039 0.000 0.834 90 D CB 0.925 41.690 40.800 -0.058 0.000 0.953 90 D HN 0.437 nan 8.370 nan 0.000 0.505 91 G N 0.746 109.528 108.800 -0.030 0.000 2.184 91 G HA2 -0.266 3.695 3.960 0.001 0.000 0.264 91 G HA3 -0.266 3.695 3.960 0.001 0.000 0.264 91 G C 0.446 175.325 174.900 -0.034 0.000 0.975 91 G CA -0.054 45.031 45.100 -0.026 0.000 0.642 91 G HN 0.271 nan 8.290 nan 0.000 0.536 92 I N 0.820 121.361 120.570 -0.048 0.000 2.886 92 I HA 0.831 5.002 4.170 0.001 0.000 0.299 92 I C 1.235 177.316 176.117 -0.059 0.000 1.044 92 I CA 0.457 61.722 61.300 -0.059 0.000 1.310 92 I CB 0.365 38.316 38.000 -0.082 0.000 1.441 92 I HN 1.031 nan 8.210 nan 0.000 0.578 93 I N 0.000 120.533 120.570 -0.062 0.000 2.984 93 I HA 0.000 4.170 4.170 0.001 0.000 0.288 93 I CA 0.000 nan 61.300 nan 0.000 1.566 93 I CB 0.000 nan 38.000 nan 0.000 1.214 93 I HN 0.000 nan 8.210 nan 0.000 0.494