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 2z2y_1_D DATA FIRST_RESID 5 DATA SEQUENCE TIRVIVSVDK AKFNPHEVLG IGGHIVYQFK LIPAVVVDVP ANAVGKLKKM DATA SEQUENCE PGVEKVEFDH QAVLL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.667 174.700 -0.055 0.000 1.109 5 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 5 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 6 I N 0.219 120.743 120.570 -0.077 0.000 2.846 6 I HA 0.835 5.003 4.170 -0.004 0.000 0.307 6 I C -0.290 175.776 176.117 -0.084 0.000 1.053 6 I CA -1.556 59.680 61.300 -0.106 0.000 1.050 6 I CB 2.196 40.079 38.000 -0.195 0.000 1.239 6 I HN 0.821 nan 8.210 nan 0.000 0.439 7 R N 3.735 124.191 120.500 -0.074 0.000 2.265 7 R HA 0.727 5.064 4.340 -0.004 0.000 0.319 7 R C -0.995 175.303 176.300 -0.003 0.000 1.006 7 R CA -0.491 55.584 56.100 -0.043 0.000 0.880 7 R CB 1.335 31.617 30.300 -0.031 0.000 1.077 7 R HN 0.751 nan 8.270 nan 0.000 0.454 8 V N 1.701 121.632 119.914 0.027 0.000 3.102 8 V HA 0.679 4.796 4.120 -0.004 0.000 0.312 8 V C -0.919 175.210 176.094 0.057 0.000 1.135 8 V CA -1.162 61.188 62.300 0.082 0.000 1.022 8 V CB 2.048 33.959 31.823 0.147 0.000 1.056 8 V HN 0.602 nan 8.190 nan 0.000 0.436 9 I N 2.110 122.709 120.570 0.048 0.000 2.389 9 I HA 0.613 4.781 4.170 -0.004 0.000 0.288 9 I C -0.292 175.819 176.117 -0.009 0.000 0.999 9 I CA -0.519 60.812 61.300 0.051 0.000 1.129 9 I CB 1.836 39.879 38.000 0.071 0.000 1.288 9 I HN 0.506 nan 8.210 nan 0.000 0.444 10 V N 4.838 124.732 119.914 -0.034 0.000 2.370 10 V HA 0.431 4.549 4.120 -0.004 0.000 0.283 10 V C 0.206 176.197 176.094 -0.172 0.000 1.023 10 V CA -0.546 61.678 62.300 -0.126 0.000 0.857 10 V CB 1.319 33.021 31.823 -0.202 0.000 0.985 10 V HN 0.763 nan 8.190 nan 0.000 0.443 11 S N 4.059 119.661 115.700 -0.163 0.000 2.537 11 S HA 0.666 5.134 4.470 -0.004 0.000 0.275 11 S C -0.086 174.387 174.600 -0.211 0.000 1.272 11 S CA -0.518 57.583 58.200 -0.164 0.000 1.050 11 S CB 1.474 64.600 63.200 -0.123 0.000 0.961 11 S HN 0.880 nan 8.310 nan 0.000 0.496 12 V N -0.025 119.764 119.914 -0.208 0.000 3.007 12 V HA 0.621 4.739 4.120 -0.004 0.000 0.311 12 V C -1.000 175.049 176.094 -0.075 0.000 1.120 12 V CA -1.196 60.974 62.300 -0.217 0.000 0.980 12 V CB 2.104 33.651 31.823 -0.460 0.000 1.033 12 V HN 0.645 nan 8.190 nan 0.000 0.429 13 D N 2.545 122.938 120.400 -0.012 0.000 2.339 13 D HA 0.294 4.931 4.640 -0.004 0.000 0.241 13 D C 0.988 177.339 176.300 0.085 0.000 1.183 13 D CA -0.222 53.796 54.000 0.030 0.000 0.859 13 D CB 1.568 42.391 40.800 0.037 0.000 1.067 13 D HN 0.554 nan 8.370 nan 0.000 0.484 14 K N 2.796 123.240 120.400 0.074 0.000 2.280 14 K HA -0.093 4.224 4.320 -0.004 0.000 0.202 14 K C 1.441 178.101 176.600 0.100 0.000 1.047 14 K CA 0.725 57.077 56.287 0.108 0.000 0.942 14 K CB -0.140 32.405 32.500 0.075 0.000 0.739 14 K HN 0.502 nan 8.250 nan 0.000 0.457 15 A N 0.880 123.743 122.820 0.072 0.000 2.168 15 A HA -0.074 4.244 4.320 -0.004 0.000 0.215 15 A C 1.727 179.350 177.584 0.064 0.000 1.152 15 A CA 1.145 53.217 52.037 0.058 0.000 0.716 15 A CB 0.035 19.060 19.000 0.040 0.000 0.794 15 A HN 0.223 nan 8.150 nan 0.000 0.465 16 K N -2.544 117.912 120.400 0.093 0.000 2.474 16 K HA 0.226 4.543 4.320 -0.004 0.000 0.204 16 K C -0.381 176.300 176.600 0.135 0.000 1.220 16 K CA -0.408 55.935 56.287 0.094 0.000 0.966 16 K CB 0.462 33.012 32.500 0.083 0.000 1.049 16 K HN 0.342 nan 8.250 nan 0.000 0.554 17 F N 2.578 122.537 119.950 0.015 0.000 2.456 17 F HA 0.184 4.709 4.527 -0.003 0.000 0.358 17 F C -0.161 175.652 175.800 0.021 0.000 1.095 17 F CA -0.534 57.475 58.000 0.015 0.000 1.216 17 F CB 0.504 39.510 39.000 0.009 0.000 1.125 17 F HN -0.138 nan 8.300 nan 0.000 0.549 18 N N 7.739 125.998 118.700 -0.735 0.000 2.621 18 N HA 0.349 5.087 4.740 -0.004 0.000 0.237 18 N C -1.906 173.036 175.510 -0.947 0.000 0.997 18 N CA -1.881 50.815 53.050 -0.589 0.000 0.918 18 N CB 1.187 39.529 38.487 -0.241 0.000 1.122 18 N HN 0.290 nan 8.380 nan 0.000 0.510 19 P HA -0.184 nan 4.420 nan 0.000 0.220 19 P C 0.474 177.517 177.300 -0.428 0.000 1.148 19 P CA 1.321 64.048 63.100 -0.622 0.000 0.803 19 P CB 0.141 31.632 31.700 -0.349 0.000 0.782 20 H N -0.052 118.903 119.070 -0.193 0.000 2.457 20 H HA 0.020 4.574 4.556 -0.004 0.000 0.294 20 H C 1.587 176.857 175.328 -0.095 0.000 1.064 20 H CA 0.779 56.764 56.048 -0.105 0.000 1.330 20 H CB -0.189 29.523 29.762 -0.083 0.000 1.395 20 H HN 0.239 nan 8.280 nan 0.000 0.541 21 E N 1.074 121.243 120.200 -0.052 0.000 2.482 21 E HA -0.034 4.314 4.350 -0.004 0.000 0.196 21 E C 2.207 178.794 176.600 -0.021 0.000 1.047 21 E CA 0.026 56.401 56.400 -0.042 0.000 0.869 21 E CB 0.231 29.890 29.700 -0.069 0.000 0.836 21 E HN 0.271 nan 8.360 nan 0.000 0.520 22 V N 0.875 120.774 119.914 -0.026 0.000 2.427 22 V HA -0.216 3.902 4.120 -0.004 0.000 0.248 22 V C 2.308 178.429 176.094 0.045 0.000 1.051 22 V CA 0.976 63.297 62.300 0.035 0.000 1.048 22 V CB -0.380 31.485 31.823 0.070 0.000 0.666 22 V HN 0.196 nan 8.190 nan 0.000 0.456 23 L N 1.390 122.639 121.223 0.044 0.000 2.141 23 L HA 0.004 4.342 4.340 -0.004 0.000 0.209 23 L C 2.366 179.262 176.870 0.043 0.000 1.094 23 L CA 2.033 56.906 54.840 0.056 0.000 0.763 23 L CB -1.070 41.023 42.059 0.056 0.000 0.908 23 L HN 0.302 nan 8.230 nan 0.000 0.437 24 G N 0.246 109.066 108.800 0.033 0.000 2.462 24 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.220 24 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.220 24 G C 1.308 176.225 174.900 0.029 0.000 1.121 24 G CA 1.141 46.257 45.100 0.026 0.000 0.758 24 G HN 0.655 nan 8.290 nan 0.000 0.559 25 I N -3.404 117.187 120.570 0.035 0.000 3.891 25 I HA 0.587 4.755 4.170 -0.004 0.000 0.331 25 I C 1.300 177.440 176.117 0.037 0.000 1.406 25 I CA 0.154 61.475 61.300 0.036 0.000 1.139 25 I CB 0.234 38.258 38.000 0.040 0.000 1.056 25 I HN 0.095 nan 8.210 nan 0.000 0.399 26 G N 0.709 109.534 108.800 0.043 0.000 2.137 26 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.237 26 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.237 26 G C 0.369 175.308 174.900 0.064 0.000 1.002 26 G CA -0.183 44.948 45.100 0.051 0.000 0.702 26 G HN 0.907 nan 8.290 nan 0.000 0.515 27 G N -0.702 108.134 108.800 0.061 0.000 2.509 27 G HA2 0.880 4.837 3.960 -0.004 0.000 0.328 27 G HA3 0.880 4.837 3.960 -0.004 0.000 0.328 27 G C -0.679 174.279 174.900 0.096 0.000 1.194 27 G CA -0.117 45.003 45.100 0.033 0.000 0.967 27 G HN 1.544 nan 8.290 nan 0.000 0.488 28 H N -1.920 117.171 119.070 0.034 0.000 2.974 28 H HA 0.550 5.104 4.556 -0.003 0.000 0.366 28 H C -0.984 174.364 175.328 0.034 0.000 1.155 28 H CA -1.129 54.936 56.048 0.028 0.000 1.186 28 H CB 0.894 30.668 29.762 0.019 0.000 1.799 28 H HN 0.404 nan 8.280 nan 0.000 0.541 29 I N 3.547 124.201 120.570 0.141 0.000 2.471 29 I HA -0.001 4.167 4.170 -0.004 0.000 0.286 29 I C 0.408 176.606 176.117 0.137 0.000 1.079 29 I CA -0.207 61.148 61.300 0.092 0.000 1.398 29 I CB 1.136 39.172 38.000 0.060 0.000 1.403 29 I HN 0.583 nan 8.210 nan 0.000 0.530 30 V N 6.524 126.496 119.914 0.097 0.000 2.581 30 V HA 0.013 4.131 4.120 -0.004 0.000 0.240 30 V C -0.265 175.904 176.094 0.124 0.000 1.054 30 V CA 0.588 62.960 62.300 0.120 0.000 1.076 30 V CB -0.073 31.801 31.823 0.086 0.000 0.748 30 V HN 0.684 nan 8.190 nan 0.000 0.474 31 Y N 0.376 120.626 120.300 -0.082 0.000 2.399 31 Y HA 0.466 5.014 4.550 -0.004 0.000 0.327 31 Y C -0.877 174.902 175.900 -0.201 0.000 1.111 31 Y CA -0.924 57.069 58.100 -0.179 0.000 1.047 31 Y CB 1.444 39.720 38.460 -0.307 0.000 1.259 31 Y HN 0.123 nan 8.280 nan 0.000 0.434 32 Q N 6.197 125.640 119.800 -0.594 0.000 2.340 32 Q HA 0.321 4.659 4.340 -0.004 0.000 0.259 32 Q C -1.231 174.486 176.000 -0.473 0.000 0.964 32 Q CA -0.783 54.821 55.803 -0.332 0.000 0.900 32 Q CB 1.584 30.203 28.738 -0.198 0.000 1.228 32 Q HN 0.580 nan 8.270 nan 0.000 0.449 33 F N 1.686 121.614 119.950 -0.036 0.000 2.572 33 F HA -0.001 4.524 4.527 -0.003 0.000 0.370 33 F C 1.535 177.331 175.800 -0.005 0.000 1.103 33 F CA 0.522 58.577 58.000 0.091 0.000 1.286 33 F CB 0.609 39.698 39.000 0.148 0.000 1.105 33 F HN 0.414 nan 8.300 nan 0.000 0.583 34 K N 2.181 122.695 120.400 0.190 0.000 2.323 34 K HA 0.156 4.474 4.320 -0.004 0.000 0.197 34 K C 1.234 177.906 176.600 0.120 0.000 1.043 34 K CA 0.671 57.019 56.287 0.102 0.000 0.997 34 K CB 0.189 32.726 32.500 0.062 0.000 0.807 34 K HN 0.591 nan 8.250 nan 0.000 0.497 35 L N 1.019 122.344 121.223 0.170 0.000 2.664 35 L HA 0.336 4.674 4.340 -0.004 0.000 0.233 35 L C 0.525 177.431 176.870 0.060 0.000 1.113 35 L CA -0.146 54.757 54.840 0.105 0.000 0.896 35 L CB 0.220 42.342 42.059 0.106 0.000 1.163 35 L HN 0.096 nan 8.230 nan 0.000 0.497 36 I N -3.824 116.784 120.570 0.063 0.000 2.769 36 I HA 0.437 4.605 4.170 -0.004 0.000 0.298 36 I C -2.617 173.505 176.117 0.008 0.000 1.128 36 I CA -2.232 59.053 61.300 -0.025 0.000 1.031 36 I CB 2.374 40.273 38.000 -0.168 0.000 1.235 36 I HN -0.226 nan 8.210 nan 0.000 0.423 37 P HA 0.294 nan 4.420 nan 0.000 0.241 37 P C -0.593 176.679 177.300 -0.046 0.000 1.760 37 P CA 0.311 63.404 63.100 -0.011 0.000 1.081 37 P CB -0.061 31.624 31.700 -0.024 0.000 1.975 38 A N 1.578 124.410 122.820 0.019 0.000 2.572 38 A HA 0.677 4.995 4.320 -0.004 0.000 0.295 38 A C -1.486 176.265 177.584 0.279 0.000 1.072 38 A CA -0.775 51.283 52.037 0.036 0.000 0.691 38 A CB 2.336 21.262 19.000 -0.124 0.000 1.291 38 A HN 0.222 nan 8.150 nan 0.000 0.404 39 V N 2.044 122.065 119.914 0.179 0.000 2.686 39 V HA 0.679 4.797 4.120 -0.004 0.000 0.306 39 V C -0.822 175.379 176.094 0.178 0.000 1.065 39 V CA -0.449 61.966 62.300 0.193 0.000 0.894 39 V CB 1.728 33.608 31.823 0.095 0.000 1.004 39 V HN 1.789 nan 8.190 nan 0.000 0.424 40 V N 8.164 128.192 119.914 0.190 0.000 2.465 40 V HA 0.861 4.978 4.120 -0.004 0.000 0.279 40 V C -0.482 175.650 176.094 0.063 0.000 1.045 40 V CA 0.624 63.003 62.300 0.131 0.000 0.938 40 V CB 1.493 33.395 31.823 0.131 0.000 0.986 40 V HN 1.664 nan 8.190 nan 0.000 0.467 41 V N 3.750 123.678 119.914 0.023 0.000 2.925 41 V HA 0.705 4.822 4.120 -0.004 0.000 0.311 41 V C -1.122 174.902 176.094 -0.117 0.000 1.104 41 V CA -0.685 61.590 62.300 -0.043 0.000 0.954 41 V CB 2.288 34.111 31.823 0.000 0.000 1.022 41 V HN 0.859 nan 8.190 nan 0.000 0.427 42 D N 2.997 123.211 120.400 -0.311 0.000 2.274 42 D HA 0.634 5.272 4.640 -0.004 0.000 0.239 42 D C -0.707 175.421 176.300 -0.287 0.000 1.104 42 D CA 0.196 53.993 54.000 -0.337 0.000 0.840 42 D CB 1.887 42.403 40.800 -0.473 0.000 1.100 42 D HN 0.671 nan 8.370 nan 0.000 0.477 43 V N 3.803 123.642 119.914 -0.126 0.000 2.760 43 V HA 0.438 4.556 4.120 -0.004 0.000 0.309 43 V C -2.657 173.418 176.094 -0.033 0.000 1.077 43 V CA -2.357 59.909 62.300 -0.057 0.000 0.910 43 V CB 2.711 34.525 31.823 -0.014 0.000 1.008 43 V HN 0.281 nan 8.190 nan 0.000 0.424 44 P HA 0.222 nan 4.420 nan 0.000 0.269 44 P C 0.559 177.850 177.300 -0.015 0.000 1.209 44 P CA 0.428 63.523 63.100 -0.008 0.000 0.776 44 P CB 0.923 32.627 31.700 0.008 0.000 0.876 45 A N 3.964 126.766 122.820 -0.030 0.000 1.927 45 A HA -0.274 4.044 4.320 -0.004 0.000 0.220 45 A C 1.765 179.340 177.584 -0.016 0.000 1.185 45 A CA 2.205 54.215 52.037 -0.046 0.000 0.639 45 A CB -1.466 17.500 19.000 -0.057 0.000 0.820 45 A HN 0.769 nan 8.150 nan 0.000 0.451 46 N N -0.073 118.625 118.700 -0.003 0.000 2.459 46 N HA 0.064 4.802 4.740 -0.004 0.000 0.181 46 N C 1.225 176.748 175.510 0.022 0.000 1.046 46 N CA 1.121 54.178 53.050 0.011 0.000 0.904 46 N CB -0.147 38.346 38.487 0.009 0.000 0.964 46 N HN 0.441 nan 8.380 nan 0.000 0.444 47 A N 0.491 123.326 122.820 0.024 0.000 2.387 47 A HA 0.336 4.654 4.320 -0.004 0.000 0.234 47 A C 1.949 179.562 177.584 0.047 0.000 1.253 47 A CA -0.363 51.693 52.037 0.033 0.000 0.894 47 A CB 0.008 19.025 19.000 0.029 0.000 0.963 47 A HN 0.112 nan 8.150 nan 0.000 0.508 48 V N -0.095 119.856 119.914 0.061 0.000 2.407 48 V HA -0.176 3.941 4.120 -0.004 0.000 0.248 48 V C 2.774 178.916 176.094 0.079 0.000 1.055 48 V CA 2.055 64.411 62.300 0.093 0.000 1.049 48 V CB -1.224 30.700 31.823 0.167 0.000 0.662 48 V HN 0.558 nan 8.190 nan 0.000 0.455 49 G N 0.062 108.902 108.800 0.066 0.000 2.421 49 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.216 49 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.216 49 G C 1.654 176.580 174.900 0.044 0.000 1.171 49 G CA 0.905 46.035 45.100 0.050 0.000 0.775 49 G HN 0.476 nan 8.290 nan 0.000 0.543 50 K N -0.258 120.168 120.400 0.045 0.000 2.032 50 K HA 0.023 4.340 4.320 -0.004 0.000 0.209 50 K C 2.440 179.074 176.600 0.056 0.000 1.048 50 K CA 0.903 57.217 56.287 0.045 0.000 0.927 50 K CB -0.360 32.165 32.500 0.041 0.000 0.712 50 K HN 0.244 nan 8.250 nan 0.000 0.441 51 L N 1.431 122.692 121.223 0.063 0.000 1.994 51 L HA -0.227 4.110 4.340 -0.004 0.000 0.208 51 L C 2.246 179.156 176.870 0.068 0.000 1.071 51 L CA 1.559 56.446 54.840 0.079 0.000 0.745 51 L CB -0.219 41.886 42.059 0.076 0.000 0.892 51 L HN 0.197 nan 8.230 nan 0.000 0.431 52 K N -0.154 120.274 120.400 0.047 0.000 2.173 52 K HA -0.246 4.072 4.320 -0.004 0.000 0.207 52 K C 1.440 178.057 176.600 0.028 0.000 1.046 52 K CA 1.594 57.895 56.287 0.024 0.000 0.929 52 K CB 0.009 32.518 32.500 0.015 0.000 0.720 52 K HN 0.142 nan 8.250 nan 0.000 0.453 53 K N 0.030 120.455 120.400 0.041 0.000 2.387 53 K HA 0.150 4.468 4.320 -0.004 0.000 0.203 53 K C 0.190 176.823 176.600 0.055 0.000 1.030 53 K CA -0.156 56.155 56.287 0.039 0.000 1.099 53 K CB 0.472 32.991 32.500 0.030 0.000 0.863 53 K HN 0.201 nan 8.250 nan 0.000 0.529 54 M N -0.156 119.493 119.600 0.081 0.000 2.241 54 M HA 0.389 4.867 4.480 -0.004 0.000 0.335 54 M C -2.220 174.156 176.300 0.126 0.000 1.122 54 M CA -1.977 53.383 55.300 0.099 0.000 1.164 54 M CB -0.123 32.546 32.600 0.115 0.000 1.459 54 M HN -0.293 nan 8.290 nan 0.000 0.461 55 P HA 0.170 nan 4.420 nan 0.000 0.269 55 P C 0.849 178.266 177.300 0.196 0.000 1.209 55 P CA 0.929 64.095 63.100 0.110 0.000 0.776 55 P CB 0.694 32.435 31.700 0.070 0.000 0.876 56 G N 0.809 109.700 108.800 0.151 0.000 2.304 56 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.252 56 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.252 56 G C 0.098 175.049 174.900 0.084 0.000 1.014 56 G CA 0.080 45.283 45.100 0.171 0.000 0.619 56 G HN 0.558 nan 8.290 nan 0.000 0.525 57 V N 1.704 121.668 119.914 0.083 0.000 2.425 57 V HA 0.250 4.368 4.120 -0.004 0.000 0.276 57 V C 1.324 177.393 176.094 -0.042 0.000 1.017 57 V CA 1.327 63.599 62.300 -0.047 0.000 1.062 57 V CB 1.065 32.888 31.823 0.000 0.000 0.997 57 V HN 0.555 nan 8.190 nan 0.000 0.476 58 E N 2.844 122.997 120.200 -0.078 0.000 2.307 58 E HA 0.136 4.483 4.350 -0.004 0.000 0.195 58 E C 0.469 177.030 176.600 -0.066 0.000 0.975 58 E CA 0.179 56.544 56.400 -0.058 0.000 0.878 58 E CB 0.561 30.226 29.700 -0.058 0.000 0.845 58 E HN 0.470 nan 8.360 nan 0.000 0.488 59 K N 0.007 120.355 120.400 -0.087 0.000 2.578 59 K HA 0.291 4.609 4.320 -0.004 0.000 0.269 59 K C -2.052 174.487 176.600 -0.102 0.000 0.941 59 K CA -0.567 55.666 56.287 -0.090 0.000 0.847 59 K CB 2.016 34.462 32.500 -0.090 0.000 1.397 59 K HN -0.167 nan 8.250 nan 0.000 0.422 60 V N 3.279 123.127 119.914 -0.110 0.000 2.407 60 V HA 0.500 4.618 4.120 -0.004 0.000 0.291 60 V C -0.668 175.316 176.094 -0.183 0.000 1.018 60 V CA -0.793 61.441 62.300 -0.109 0.000 0.842 60 V CB 1.594 33.375 31.823 -0.070 0.000 0.996 60 V HN 0.628 nan 8.190 nan 0.000 0.426 61 E N 3.185 123.304 120.200 -0.135 0.000 2.179 61 E HA 0.513 4.861 4.350 -0.004 0.000 0.275 61 E C -0.797 175.750 176.600 -0.090 0.000 0.945 61 E CA -0.608 55.693 56.400 -0.165 0.000 0.792 61 E CB 1.649 31.298 29.700 -0.085 0.000 1.125 61 E HN 0.366 nan 8.360 nan 0.000 0.397 62 F N 1.134 120.981 119.950 -0.171 0.000 2.450 62 F HA 0.078 4.602 4.527 -0.004 0.000 0.339 62 F C 1.305 176.805 175.800 -0.500 0.000 1.146 62 F CA -0.543 57.292 58.000 -0.274 0.000 1.267 62 F CB 0.175 39.038 39.000 -0.228 0.000 1.178 62 F HN 0.221 nan 8.300 nan 0.000 0.585 63 D N 1.137 121.465 120.400 -0.120 0.000 2.382 63 D HA 0.096 4.734 4.640 -0.004 0.000 0.245 63 D C -0.309 175.824 176.300 -0.278 0.000 1.120 63 D CA 0.282 54.183 54.000 -0.166 0.000 0.890 63 D CB 0.293 41.062 40.800 -0.052 0.000 1.201 63 D HN 0.317 nan 8.370 nan 0.000 0.433 64 H N 1.029 120.140 119.070 0.069 0.000 2.731 64 H HA 0.213 4.767 4.556 -0.002 0.000 0.368 64 H C -0.323 175.025 175.328 0.033 0.000 1.168 64 H CA -0.622 55.459 56.048 0.054 0.000 1.181 64 H CB 1.233 31.025 29.762 0.049 0.000 1.743 64 H HN 0.405 nan 8.280 nan 0.000 0.547 65 Q N 1.033 120.934 119.800 0.169 0.000 2.304 65 Q HA 0.501 4.838 4.340 -0.004 0.000 0.260 65 Q C -0.921 175.123 176.000 0.073 0.000 0.965 65 Q CA -0.678 55.178 55.803 0.088 0.000 0.898 65 Q CB 0.644 29.418 28.738 0.061 0.000 1.196 65 Q HN 0.702 nan 8.270 nan 0.000 0.402 66 A N 3.623 126.473 122.820 0.051 0.000 2.306 66 A HA 0.616 4.934 4.320 -0.004 0.000 0.314 66 A C -0.911 176.687 177.584 0.023 0.000 1.164 66 A CA -0.600 51.458 52.037 0.035 0.000 0.822 66 A CB 1.498 20.516 19.000 0.030 0.000 1.130 66 A HN 0.686 nan 8.150 nan 0.000 0.496 67 V N 3.212 123.135 119.914 0.016 0.000 2.789 67 V HA 0.669 4.787 4.120 -0.004 0.000 0.311 67 V C -0.532 175.567 176.094 0.007 0.000 1.073 67 V CA -0.972 61.335 62.300 0.011 0.000 0.921 67 V CB 1.510 33.339 31.823 0.009 0.000 1.009 67 V HN 1.146 nan 8.190 nan 0.000 0.426 68 L N 5.511 126.738 121.223 0.006 0.000 2.525 68 L HA 0.358 4.696 4.340 -0.004 0.000 0.278 68 L C -0.208 176.664 176.870 0.003 0.000 1.218 68 L CA 0.653 55.495 54.840 0.004 0.000 0.878 68 L CB 0.836 42.897 42.059 0.003 0.000 1.127 68 L HN 0.887 nan 8.230 nan 0.000 0.492 69 L N 0.000 121.224 121.223 0.002 0.000 0.000 69 L HA 0.000 4.338 4.340 -0.004 0.000 0.000 69 L CA 0.000 54.841 54.840 0.001 0.000 0.000 69 L CB 0.000 42.059 42.059 0.001 0.000 0.000 69 L HN 0.000 nan 8.230 nan 0.000 0.000