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 3m21_1_C DATA FIRST_RESID 1 DATA SEQUENCE PFINIKLVPE NGGPTNEQKQ QLIEGVSDLM VKVLNKNKAS IVVIIDEVDS DATA SEQUENCE NNYGLGGESV HHL 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.400 177.300 0.167 0.000 1.155 1 P CA 0.000 63.157 63.100 0.095 0.000 0.800 1 P CB 0.000 31.731 31.700 0.052 0.000 0.726 2 F N 1.380 121.333 119.950 0.004 0.000 2.539 2 F HA 0.733 5.260 4.527 0.000 0.000 0.318 2 F C -1.609 174.195 175.800 0.006 0.000 1.135 2 F CA -0.767 57.235 58.000 0.005 0.000 0.915 2 F CB 1.058 40.060 39.000 0.004 0.000 1.176 2 F HN 0.119 nan 8.300 nan 0.000 0.440 3 I N 5.537 125.631 120.570 -0.793 0.000 2.436 3 I HA 0.322 4.492 4.170 0.000 0.000 0.289 3 I C -0.697 174.917 176.117 -0.839 0.000 1.010 3 I CA -0.475 60.453 61.300 -0.620 0.000 1.098 3 I CB 1.916 39.745 38.000 -0.286 0.000 1.266 3 I HN 0.612 nan 8.210 nan 0.000 0.434 4 N N 6.804 125.151 118.700 -0.588 0.000 2.417 4 N HA 0.626 5.367 4.740 0.000 0.000 0.274 4 N C -1.347 174.077 175.510 -0.142 0.000 0.987 4 N CA -0.480 52.369 53.050 -0.336 0.000 0.912 4 N CB 1.164 39.577 38.487 -0.123 0.000 1.177 4 N HN 0.482 nan 8.380 nan 0.000 0.490 5 I N 3.169 123.683 120.570 -0.093 0.000 2.382 5 I HA 0.289 4.459 4.170 0.000 0.000 0.286 5 I C -0.478 175.643 176.117 0.006 0.000 1.002 5 I CA -0.623 60.654 61.300 -0.038 0.000 1.135 5 I CB 1.597 39.571 38.000 -0.043 0.000 1.288 5 I HN 0.288 nan 8.210 nan 0.000 0.448 6 K N 7.554 127.982 120.400 0.046 0.000 2.274 6 K HA 0.765 5.085 4.320 0.000 0.000 0.262 6 K C -1.267 175.408 176.600 0.125 0.000 0.961 6 K CA -0.698 55.646 56.287 0.095 0.000 0.833 6 K CB 2.079 34.654 32.500 0.125 0.000 1.102 6 K HN 0.373 nan 8.250 nan 0.000 0.436 7 L N -1.128 120.142 121.223 0.078 0.000 2.479 7 L HA 0.635 4.975 4.340 0.000 0.000 0.255 7 L C -0.940 175.896 176.870 -0.057 0.000 1.026 7 L CA -1.177 53.651 54.840 -0.020 0.000 0.842 7 L CB 0.955 42.990 42.059 -0.040 0.000 1.444 7 L HN 0.184 nan 8.230 nan 0.000 0.409 8 V N 0.953 120.755 119.914 -0.186 0.000 2.394 8 V HA 0.557 4.678 4.120 0.000 0.000 0.282 8 V C -2.034 174.009 176.094 -0.085 0.000 1.031 8 V CA -1.277 60.943 62.300 -0.134 0.000 0.881 8 V CB 1.059 32.746 31.823 -0.226 0.000 0.982 8 V HN 0.750 nan 8.190 nan 0.000 0.451 9 P HA 0.309 nan 4.420 nan 0.000 0.269 9 P C -0.706 176.577 177.300 -0.028 0.000 1.215 9 P CA -0.148 62.936 63.100 -0.027 0.000 0.780 9 P CB 0.384 32.078 31.700 -0.010 0.000 0.898 10 E N -1.510 118.676 120.200 -0.024 0.000 2.431 10 E HA 0.446 4.796 4.350 0.000 0.000 0.287 10 E C -0.368 176.223 176.600 -0.016 0.000 1.032 10 E CA -0.627 55.762 56.400 -0.019 0.000 0.839 10 E CB -0.227 29.455 29.700 -0.031 0.000 1.218 10 E HN 0.387 nan 8.360 nan 0.000 0.424 11 N N 0.660 119.354 118.700 -0.010 0.000 2.725 11 N HA -0.176 4.564 4.740 0.000 0.000 0.249 11 N C 1.230 176.735 175.510 -0.008 0.000 1.103 11 N CA 1.642 54.686 53.050 -0.009 0.000 0.707 11 N CB -2.224 36.256 38.487 -0.012 0.000 1.043 11 N HN 2.124 nan 8.380 nan 0.000 0.553 12 G N -3.591 105.205 108.800 -0.006 0.000 2.162 12 G HA2 0.202 4.163 3.960 0.000 0.000 0.260 12 G HA3 0.202 4.163 3.960 0.000 0.000 0.260 12 G C 1.047 175.942 174.900 -0.007 0.000 0.976 12 G CA 1.238 46.334 45.100 -0.005 0.000 0.655 12 G HN 2.312 nan 8.290 nan 0.000 0.533 13 G N 0.060 108.854 108.800 -0.011 0.000 2.417 13 G HA2 0.783 4.743 3.960 0.000 0.000 0.334 13 G HA3 0.783 4.743 3.960 0.000 0.000 0.334 13 G C -2.463 172.428 174.900 -0.015 0.000 1.150 13 G CA -0.971 44.121 45.100 -0.013 0.000 0.923 13 G HN 0.238 nan 8.290 nan 0.000 0.485 14 P HA 0.255 nan 4.420 nan 0.000 0.292 14 P C 0.433 177.728 177.300 -0.008 0.000 1.283 14 P CA -0.211 62.882 63.100 -0.012 0.000 0.835 14 P CB 1.623 33.315 31.700 -0.013 0.000 1.017 15 T N -0.189 114.361 114.554 -0.007 0.000 2.732 15 T HA 0.136 4.486 4.350 0.000 0.000 0.287 15 T C 1.374 176.072 174.700 -0.004 0.000 0.993 15 T CA -0.370 61.727 62.100 -0.005 0.000 0.966 15 T CB -0.088 68.777 68.868 -0.004 0.000 1.047 15 T HN 0.235 nan 8.240 nan 0.000 0.527 16 N N 0.752 119.451 118.700 -0.002 0.000 2.381 16 N HA -0.036 4.704 4.740 0.000 0.000 0.182 16 N C 2.281 177.790 175.510 -0.002 0.000 1.025 16 N CA 1.352 54.401 53.050 -0.001 0.000 0.888 16 N CB -0.656 37.831 38.487 0.000 0.000 0.965 16 N HN 0.912 nan 8.380 nan 0.000 0.438 17 E N 1.200 121.398 120.200 -0.003 0.000 2.112 17 E HA -0.084 4.267 4.350 0.000 0.000 0.190 17 E C 1.836 178.433 176.600 -0.005 0.000 0.979 17 E CA 0.862 57.260 56.400 -0.004 0.000 0.814 17 E CB -0.717 28.981 29.700 -0.004 0.000 0.762 17 E HN 0.521 nan 8.360 nan 0.000 0.460 18 Q N -0.361 119.435 119.800 -0.007 0.000 2.172 18 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 18 Q C 2.365 178.359 176.000 -0.010 0.000 0.964 18 Q CA 1.363 57.161 55.803 -0.009 0.000 0.855 18 Q CB -0.022 28.710 28.738 -0.010 0.000 0.918 18 Q HN 0.444 nan 8.270 nan 0.000 0.444 19 K N 0.737 121.132 120.400 -0.008 0.000 2.097 19 K HA -0.203 4.117 4.320 0.000 0.000 0.205 19 K C 2.111 178.705 176.600 -0.009 0.000 1.050 19 K CA 1.205 57.487 56.287 -0.009 0.000 0.938 19 K CB -0.046 32.451 32.500 -0.005 0.000 0.718 19 K HN 0.187 nan 8.250 nan 0.000 0.442 20 Q N 1.220 121.016 119.800 -0.007 0.000 2.119 20 Q HA -0.209 4.131 4.340 0.000 0.000 0.201 20 Q C 1.982 177.977 176.000 -0.008 0.000 0.972 20 Q CA 1.407 57.206 55.803 -0.006 0.000 0.847 20 Q CB 0.144 28.879 28.738 -0.004 0.000 0.903 20 Q HN 0.346 nan 8.270 nan 0.000 0.433 21 Q N 0.049 119.843 119.800 -0.009 0.000 2.084 21 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 21 Q C 2.207 178.199 176.000 -0.013 0.000 0.978 21 Q CA 1.425 57.222 55.803 -0.010 0.000 0.844 21 Q CB -0.039 28.694 28.738 -0.010 0.000 0.898 21 Q HN 0.432 nan 8.270 nan 0.000 0.426 22 L N 0.137 121.351 121.223 -0.016 0.000 2.046 22 L HA -0.199 4.141 4.340 0.000 0.000 0.208 22 L C 2.304 179.159 176.870 -0.025 0.000 1.077 22 L CA 0.980 55.807 54.840 -0.021 0.000 0.747 22 L CB -0.407 41.638 42.059 -0.023 0.000 0.896 22 L HN 0.273 nan 8.230 nan 0.000 0.432 23 I N -0.268 120.289 120.570 -0.022 0.000 2.226 23 I HA -0.288 3.882 4.170 0.000 0.000 0.245 23 I C 2.429 178.535 176.117 -0.019 0.000 1.100 23 I CA 1.447 62.733 61.300 -0.023 0.000 1.374 23 I CB -0.256 37.735 38.000 -0.015 0.000 1.057 23 I HN 0.315 nan 8.210 nan 0.000 0.413 24 E N 0.606 120.798 120.200 -0.014 0.000 2.072 24 E HA -0.111 4.239 4.350 0.000 0.000 0.190 24 E C 2.325 178.917 176.600 -0.013 0.000 0.982 24 E CA 1.037 57.431 56.400 -0.011 0.000 0.803 24 E CB -0.298 29.398 29.700 -0.008 0.000 0.755 24 E HN 0.566 nan 8.360 nan 0.000 0.453 25 G N 1.083 109.875 108.800 -0.015 0.000 2.446 25 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 25 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 25 G C 1.747 176.635 174.900 -0.018 0.000 1.168 25 G CA 0.883 45.973 45.100 -0.015 0.000 0.771 25 G HN 0.115 nan 8.290 nan 0.000 0.551 26 V N 0.981 120.880 119.914 -0.025 0.000 2.358 26 V HA -0.158 3.962 4.120 0.000 0.000 0.246 26 V C 3.112 179.189 176.094 -0.027 0.000 1.047 26 V CA 2.164 64.445 62.300 -0.032 0.000 1.035 26 V CB -0.548 31.245 31.823 -0.050 0.000 0.658 26 V HN 0.352 nan 8.190 nan 0.000 0.452 27 S N -0.088 115.598 115.700 -0.023 0.000 2.382 27 S HA -0.207 4.263 4.470 0.000 0.000 0.228 27 S C 1.703 176.297 174.600 -0.010 0.000 1.027 27 S CA 1.527 59.718 58.200 -0.015 0.000 0.991 27 S CB -0.369 62.824 63.200 -0.011 0.000 0.823 27 S HN 0.615 nan 8.310 nan 0.000 0.469 28 D N 0.809 121.203 120.400 -0.010 0.000 2.277 28 D HA 0.026 4.666 4.640 0.000 0.000 0.208 28 D C 1.770 178.065 176.300 -0.007 0.000 0.962 28 D CA 0.288 54.284 54.000 -0.007 0.000 0.865 28 D CB -0.141 40.655 40.800 -0.006 0.000 0.939 28 D HN 0.237 nan 8.370 nan 0.000 0.510 29 L N 0.482 121.699 121.223 -0.010 0.000 2.072 29 L HA -0.074 4.266 4.340 0.000 0.000 0.205 29 L C 2.027 178.892 176.870 -0.007 0.000 1.079 29 L CA 1.248 56.083 54.840 -0.010 0.000 0.752 29 L CB -0.307 41.744 42.059 -0.013 0.000 0.906 29 L HN -0.139 nan 8.230 nan 0.000 0.436 30 M N -1.138 118.457 119.600 -0.008 0.000 2.117 30 M HA -0.105 4.375 4.480 0.000 0.000 0.262 30 M C 2.223 178.523 176.300 -0.001 0.000 1.065 30 M CA 1.347 56.645 55.300 -0.004 0.000 1.114 30 M CB -1.198 31.399 32.600 -0.004 0.000 1.361 30 M HN 0.148 nan 8.290 nan 0.000 0.408 31 V N 0.132 120.046 119.914 -0.001 0.000 2.667 31 V HA -0.196 3.924 4.120 0.000 0.000 0.252 31 V C 2.359 178.454 176.094 0.000 0.000 1.065 31 V CA 1.454 63.755 62.300 0.001 0.000 1.083 31 V CB -0.836 30.988 31.823 0.001 0.000 0.692 31 V HN 0.490 nan 8.190 nan 0.000 0.468 32 K N -0.167 120.233 120.400 -0.001 0.000 2.262 32 K HA 0.019 4.340 4.320 0.000 0.000 0.200 32 K C 1.732 178.331 176.600 -0.001 0.000 1.049 32 K CA 0.748 57.035 56.287 -0.001 0.000 0.979 32 K CB 0.446 32.944 32.500 -0.002 0.000 0.773 32 K HN 0.359 nan 8.250 nan 0.000 0.474 33 V N 0.400 120.314 119.914 -0.001 0.000 3.125 33 V HA 0.039 4.160 4.120 0.000 0.000 0.249 33 V C 1.775 177.870 176.094 0.001 0.000 1.113 33 V CA 1.239 63.539 62.300 -0.000 0.000 1.106 33 V CB 0.930 32.752 31.823 -0.001 0.000 0.768 33 V HN 0.362 nan 8.190 nan 0.000 0.468 34 L N -2.058 119.166 121.223 0.002 0.000 3.086 34 L HA 0.463 4.803 4.340 0.000 0.000 0.274 34 L C 0.969 177.841 176.870 0.005 0.000 1.184 34 L CA 0.541 55.384 54.840 0.004 0.000 1.002 34 L CB -0.722 41.340 42.059 0.006 0.000 1.383 34 L HN 0.379 nan 8.230 nan 0.000 0.582 35 N N 0.040 118.742 118.700 0.004 0.000 2.708 35 N HA -0.193 4.547 4.740 0.000 0.000 0.249 35 N C 0.567 176.080 175.510 0.006 0.000 1.097 35 N CA 1.302 54.354 53.050 0.004 0.000 0.710 35 N CB -1.447 37.042 38.487 0.004 0.000 1.032 35 N HN 1.095 nan 8.380 nan 0.000 0.551 36 K N 1.042 121.447 120.400 0.007 0.000 2.230 36 K HA 0.134 4.454 4.320 0.000 0.000 0.253 36 K C 0.665 177.271 176.600 0.010 0.000 1.008 36 K CA -0.123 56.170 56.287 0.010 0.000 0.910 36 K CB 0.342 32.850 32.500 0.013 0.000 0.994 36 K HN 0.313 nan 8.250 nan 0.000 0.495 37 N N 1.144 119.852 118.700 0.012 0.000 2.416 37 N HA 0.003 4.743 4.740 0.000 0.000 0.271 37 N C 1.447 176.965 175.510 0.013 0.000 1.245 37 N CA 0.878 53.935 53.050 0.012 0.000 0.940 37 N CB 0.878 39.373 38.487 0.014 0.000 1.175 37 N HN 0.711 nan 8.380 nan 0.000 0.483 38 K N 3.675 124.081 120.400 0.010 0.000 2.113 38 K HA -0.158 4.163 4.320 0.000 0.000 0.208 38 K C 1.962 178.569 176.600 0.012 0.000 1.047 38 K CA 1.848 58.140 56.287 0.009 0.000 0.928 38 K CB -0.996 31.508 32.500 0.006 0.000 0.716 38 K HN 0.745 nan 8.250 nan 0.000 0.446 39 A N 1.181 124.009 122.820 0.013 0.000 2.172 39 A HA 0.020 4.340 4.320 0.000 0.000 0.216 39 A C 2.253 179.849 177.584 0.020 0.000 1.154 39 A CA 1.915 53.961 52.037 0.015 0.000 0.701 39 A CB -0.397 18.610 19.000 0.012 0.000 0.789 39 A HN 0.880 nan 8.150 nan 0.000 0.465 40 S N -0.849 114.865 115.700 0.023 0.000 2.557 40 S HA 0.350 4.820 4.470 0.000 0.000 0.223 40 S C 0.285 174.912 174.600 0.045 0.000 0.969 40 S CA -0.468 57.751 58.200 0.032 0.000 0.927 40 S CB -0.484 62.734 63.200 0.029 0.000 0.806 40 S HN 0.350 nan 8.310 nan 0.000 0.489 41 I N 2.468 123.060 120.570 0.038 0.000 2.396 41 I HA 0.283 4.453 4.170 0.000 0.000 0.289 41 I C -0.580 175.569 176.117 0.054 0.000 1.056 41 I CA -0.568 60.757 61.300 0.040 0.000 1.365 41 I CB 1.186 39.196 38.000 0.016 0.000 1.407 41 I HN -0.002 nan 8.210 nan 0.000 0.509 42 V N 7.673 127.644 119.914 0.095 0.000 2.459 42 V HA 0.442 4.562 4.120 0.000 0.000 0.295 42 V C -0.047 176.063 176.094 0.025 0.000 1.029 42 V CA -0.581 61.800 62.300 0.136 0.000 0.874 42 V CB 2.131 34.135 31.823 0.301 0.000 0.985 42 V HN 0.419 nan 8.190 nan 0.000 0.438 43 V N 6.337 126.241 119.914 -0.017 0.000 2.588 43 V HA 0.580 4.700 4.120 0.000 0.000 0.304 43 V C -0.509 175.545 176.094 -0.066 0.000 1.042 43 V CA -0.459 61.762 62.300 -0.131 0.000 0.877 43 V CB 2.077 33.848 31.823 -0.087 0.000 0.996 43 V HN 0.694 nan 8.190 nan 0.000 0.425 44 I N 5.293 125.786 120.570 -0.129 0.000 2.478 44 I HA 0.499 4.669 4.170 0.000 0.000 0.287 44 I C -0.859 175.238 176.117 -0.033 0.000 1.042 44 I CA -0.340 60.955 61.300 -0.007 0.000 1.067 44 I CB 2.066 40.143 38.000 0.128 0.000 1.233 44 I HN 0.445 nan 8.210 nan 0.000 0.431 45 I N 5.513 126.079 120.570 -0.007 0.000 2.336 45 I HA 0.301 4.471 4.170 0.000 0.000 0.292 45 I C -0.777 175.350 176.117 0.018 0.000 0.991 45 I CA -0.489 60.808 61.300 -0.005 0.000 1.227 45 I CB 1.172 39.168 38.000 -0.007 0.000 1.366 45 I HN 0.412 nan 8.210 nan 0.000 0.466 46 D N 6.651 127.067 120.400 0.027 0.000 2.278 46 D HA 0.304 4.944 4.640 0.000 0.000 0.245 46 D C -0.575 175.751 176.300 0.043 0.000 1.052 46 D CA -0.420 53.604 54.000 0.041 0.000 0.834 46 D CB 1.867 42.699 40.800 0.054 0.000 1.194 46 D HN 0.473 nan 8.370 nan 0.000 0.481 47 E N 0.902 121.125 120.200 0.037 0.000 2.134 47 E HA 0.378 4.728 4.350 0.000 0.000 0.278 47 E C -0.548 176.081 176.600 0.049 0.000 0.959 47 E CA -0.713 55.707 56.400 0.033 0.000 0.783 47 E CB 1.968 31.679 29.700 0.018 0.000 1.095 47 E HN 0.099 nan 8.360 nan 0.000 0.399 48 V N 3.304 123.262 119.914 0.073 0.000 2.427 48 V HA 0.078 4.198 4.120 0.000 0.000 0.286 48 V C 0.390 176.532 176.094 0.080 0.000 1.034 48 V CA -0.833 61.531 62.300 0.106 0.000 0.893 48 V CB 1.534 33.498 31.823 0.233 0.000 0.982 48 V HN 0.736 nan 8.190 nan 0.000 0.452 49 D N 2.907 123.345 120.400 0.064 0.000 2.443 49 D HA -0.032 4.608 4.640 0.000 0.000 0.239 49 D C 1.435 177.775 176.300 0.066 0.000 1.136 49 D CA 0.622 54.647 54.000 0.041 0.000 0.879 49 D CB 1.464 42.274 40.800 0.017 0.000 1.195 49 D HN 0.730 nan 8.370 nan 0.000 0.443 50 S N 3.301 119.032 115.700 0.052 0.000 2.420 50 S HA -0.203 4.267 4.470 0.000 0.000 0.237 50 S C 1.221 175.894 174.600 0.120 0.000 1.023 50 S CA 0.853 59.108 58.200 0.091 0.000 0.991 50 S CB -0.068 63.211 63.200 0.131 0.000 0.792 50 S HN 0.543 nan 8.310 nan 0.000 0.488 51 N N 1.855 120.582 118.700 0.046 0.000 2.463 51 N HA 0.097 4.837 4.740 0.000 0.000 0.181 51 N C 0.349 175.892 175.510 0.055 0.000 1.078 51 N CA 0.624 53.692 53.050 0.031 0.000 0.902 51 N CB -0.254 38.187 38.487 -0.076 0.000 0.970 51 N HN 0.515 nan 8.380 nan 0.000 0.451 52 N N -0.693 118.053 118.700 0.077 0.000 2.236 52 N HA 0.031 4.771 4.740 0.000 0.000 0.196 52 N C -0.768 174.803 175.510 0.101 0.000 1.114 52 N CA -0.021 53.071 53.050 0.069 0.000 0.859 52 N CB 0.347 38.867 38.487 0.055 0.000 0.982 52 N HN 0.225 nan 8.380 nan 0.000 0.493 53 Y N 0.268 120.580 120.300 0.019 0.000 2.335 53 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 53 Y C 0.237 176.150 175.900 0.022 0.000 0.977 53 Y CA -0.979 57.132 58.100 0.019 0.000 1.114 53 Y CB 1.181 39.653 38.460 0.019 0.000 1.182 53 Y HN -0.078 nan 8.280 nan 0.000 0.463 54 G N 5.041 113.854 108.800 0.022 0.000 2.482 54 G HA2 0.596 4.556 3.960 0.000 0.000 0.317 54 G HA3 0.596 4.556 3.960 0.000 0.000 0.317 54 G C -2.465 172.488 174.900 0.088 0.000 1.241 54 G CA -0.716 44.430 45.100 0.077 0.000 0.967 54 G HN 0.577 nan 8.290 nan 0.000 0.482 55 L N 1.248 122.543 121.223 0.119 0.000 2.516 55 L HA 0.633 4.973 4.340 0.000 0.000 0.267 55 L C 0.686 177.593 176.870 0.062 0.000 0.957 55 L CA 0.844 55.748 54.840 0.107 0.000 0.860 55 L CB 1.668 43.825 42.059 0.164 0.000 1.265 55 L HN 1.547 nan 8.230 nan 0.000 0.403 56 G N 2.970 111.793 108.800 0.039 0.000 2.153 56 G HA2 0.040 4.000 3.960 0.000 0.000 0.252 56 G HA3 0.040 4.000 3.960 0.000 0.000 0.252 56 G C 1.087 176.001 174.900 0.022 0.000 0.994 56 G CA 0.776 45.892 45.100 0.027 0.000 0.698 56 G HN 2.208 nan 8.290 nan 0.000 0.521 57 G N -3.083 105.730 108.800 0.021 0.000 2.175 57 G HA2 0.442 4.402 3.960 0.000 0.000 0.244 57 G HA3 0.442 4.402 3.960 0.000 0.000 0.244 57 G C 0.229 175.144 174.900 0.025 0.000 0.982 57 G CA 1.498 46.608 45.100 0.017 0.000 0.641 57 G HN 2.272 nan 8.290 nan 0.000 0.527 58 E N 0.052 120.274 120.200 0.037 0.000 2.256 58 E HA 0.838 5.188 4.350 0.000 0.000 0.267 58 E C 0.275 176.917 176.600 0.071 0.000 0.892 58 E CA 0.164 56.592 56.400 0.045 0.000 0.775 58 E CB 1.208 30.930 29.700 0.037 0.000 1.207 58 E HN 1.723 nan 8.360 nan 0.000 0.420 59 S N 0.158 115.907 115.700 0.081 0.000 2.585 59 S HA 0.232 4.702 4.470 0.000 0.000 0.273 59 S C 1.227 175.902 174.600 0.124 0.000 1.339 59 S CA -0.016 58.255 58.200 0.118 0.000 1.028 59 S CB 1.225 64.500 63.200 0.126 0.000 0.906 59 S HN 0.795 nan 8.310 nan 0.000 0.528 60 V N 1.818 121.824 119.914 0.154 0.000 2.469 60 V HA -0.177 3.943 4.120 0.000 0.000 0.251 60 V C 2.435 178.579 176.094 0.083 0.000 1.064 60 V CA 2.463 64.819 62.300 0.092 0.000 1.066 60 V CB -1.571 30.275 31.823 0.038 0.000 0.667 60 V HN 1.089 nan 8.190 nan 0.000 0.461 61 H N 0.304 119.391 119.070 0.028 0.000 2.321 61 H HA -0.187 4.369 4.556 0.000 0.000 0.300 61 H C 2.388 177.724 175.328 0.013 0.000 1.087 61 H CA 2.574 58.631 56.048 0.016 0.000 1.319 61 H CB -0.451 29.323 29.762 0.020 0.000 1.379 61 H HN 0.646 nan 8.280 nan 0.000 0.501 62 H N 0.297 119.365 119.070 -0.003 0.000 2.321 62 H HA 0.119 4.675 4.556 0.000 0.000 0.300 62 H C 1.686 176.971 175.328 -0.073 0.000 1.087 62 H CA 1.084 57.096 56.048 -0.060 0.000 1.319 62 H CB -0.914 28.859 29.762 0.019 0.000 1.379 62 H HN 0.310 nan 8.280 nan 0.000 0.501 63 L N 0.000 121.205 121.223 -0.030 0.000 2.949 63 L HA 0.000 4.340 4.340 0.000 0.000 0.249 63 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 63 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 63 L HN 0.000 nan 8.230 nan 0.000 0.502