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 3srn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.011 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 E N 2.645 122.852 120.200 0.012 0.000 2.155 2 E HA 0.182 4.535 4.350 0.005 0.000 0.264 2 E C -0.321 176.292 176.600 0.022 0.000 0.886 2 E CA -0.586 55.824 56.400 0.017 0.000 0.752 2 E CB 1.253 30.962 29.700 0.015 0.000 1.133 2 E HN 0.555 nan 8.360 nan 0.000 0.414 3 T N 0.651 115.221 114.554 0.026 0.000 2.856 3 T HA 0.212 4.566 4.350 0.005 0.000 0.306 3 T C 1.302 176.027 174.700 0.042 0.000 1.062 3 T CA 0.010 62.127 62.100 0.028 0.000 1.083 3 T CB 1.553 70.436 68.868 0.024 0.000 0.984 3 T HN 0.435 nan 8.240 nan 0.000 0.542 4 A N 1.560 124.407 122.820 0.044 0.000 1.972 4 A HA 0.182 4.505 4.320 0.005 0.000 0.219 4 A C 2.636 180.281 177.584 0.101 0.000 1.169 4 A CA 1.714 53.791 52.037 0.066 0.000 0.635 4 A CB -1.467 17.565 19.000 0.053 0.000 0.810 4 A HN 1.237 nan 8.150 nan 0.000 0.446 5 A N -0.162 122.702 122.820 0.072 0.000 1.898 5 A HA 0.203 4.526 4.320 0.005 0.000 0.216 5 A C 2.479 180.147 177.584 0.140 0.000 1.181 5 A CA 1.923 54.012 52.037 0.087 0.000 0.620 5 A CB -0.942 18.075 19.000 0.028 0.000 0.819 5 A HN 1.031 nan 8.150 nan 0.000 0.442 6 A N -0.497 122.380 122.820 0.096 0.000 1.969 6 A HA -0.095 4.228 4.320 0.005 0.000 0.218 6 A C 2.084 179.718 177.584 0.082 0.000 1.169 6 A CA 1.811 53.898 52.037 0.083 0.000 0.635 6 A CB -0.392 18.637 19.000 0.049 0.000 0.810 6 A HN 0.540 nan 8.150 nan 0.000 0.445 7 K N -1.337 119.114 120.400 0.086 0.000 2.057 7 K HA -0.171 4.152 4.320 0.005 0.000 0.207 7 K C 1.745 178.370 176.600 0.041 0.000 1.049 7 K CA 1.701 58.018 56.287 0.051 0.000 0.931 7 K CB -0.337 32.197 32.500 0.056 0.000 0.714 7 K HN 0.410 nan 8.250 nan 0.000 0.440 8 F N 2.142 122.108 119.950 0.026 0.000 2.095 8 F HA -0.194 4.337 4.527 0.006 0.000 0.298 8 F C 1.810 177.650 175.800 0.068 0.000 1.104 8 F CA 1.856 59.910 58.000 0.090 0.000 1.232 8 F CB -0.045 39.009 39.000 0.089 0.000 0.987 8 F HN 0.133 nan 8.300 nan 0.000 0.475 9 E N -0.246 120.086 120.200 0.220 0.000 2.047 9 E HA -0.220 4.133 4.350 0.005 0.000 0.191 9 E C 2.335 178.932 176.600 -0.006 0.000 0.987 9 E CA 1.107 57.590 56.400 0.138 0.000 0.799 9 E CB -0.308 29.483 29.700 0.150 0.000 0.752 9 E HN 0.341 nan 8.360 nan 0.000 0.449 10 R N 0.982 121.469 120.500 -0.023 0.000 2.091 10 R HA -0.211 4.132 4.340 0.005 0.000 0.238 10 R C 2.198 178.428 176.300 -0.116 0.000 1.136 10 R CA 1.804 57.877 56.100 -0.045 0.000 0.959 10 R CB 0.045 30.324 30.300 -0.036 0.000 0.856 10 R HN 0.225 nan 8.270 nan 0.000 0.437 11 Q N -1.398 118.214 119.800 -0.313 0.000 2.062 11 Q HA -0.099 4.244 4.340 0.005 0.000 0.196 11 Q C 1.456 176.878 176.000 -0.964 0.000 0.967 11 Q CA 1.020 56.427 55.803 -0.660 0.000 0.832 11 Q CB 0.181 28.338 28.738 -0.969 0.000 0.899 11 Q HN 0.598 nan 8.270 nan 0.000 0.442 12 H N -1.551 117.187 119.070 -0.554 0.000 2.705 12 H HA 0.238 4.798 4.556 0.006 0.000 0.269 12 H C 0.115 175.328 175.328 -0.191 0.000 0.998 12 H CA 0.098 55.797 56.048 -0.581 0.000 1.193 12 H CB 0.675 29.933 29.762 -0.840 0.000 1.485 12 H HN 0.132 nan 8.280 nan 0.000 0.521 13 M N 1.381 121.004 119.600 0.038 0.000 2.157 13 M HA 0.186 4.669 4.480 0.005 0.000 0.354 13 M C -0.354 176.031 176.300 0.142 0.000 1.170 13 M CA -0.302 55.066 55.300 0.113 0.000 1.060 13 M CB 1.410 34.075 32.600 0.109 0.000 1.615 13 M HN -0.037 nan 8.290 nan 0.000 0.460 14 D N 1.188 121.635 120.400 0.078 0.000 2.621 14 D HA 0.290 4.933 4.640 0.005 0.000 0.274 14 D C -0.122 176.200 176.300 0.037 0.000 1.215 14 D CA -0.010 54.000 54.000 0.016 0.000 0.810 14 D CB 0.694 41.455 40.800 -0.066 0.000 1.248 14 D HN 0.423 nan 8.370 nan 0.000 0.517 15 S N -0.262 115.474 115.700 0.061 0.000 2.603 15 S HA -0.040 4.433 4.470 0.005 0.000 0.220 15 S C 1.618 176.266 174.600 0.081 0.000 0.967 15 S CA -0.035 58.212 58.200 0.078 0.000 0.920 15 S CB 0.285 63.524 63.200 0.066 0.000 0.773 15 S HN 0.310 nan 8.310 nan 0.000 0.529 16 S N 1.179 116.926 115.700 0.078 0.000 2.603 16 S HA 0.174 4.647 4.470 0.005 0.000 0.220 16 S C 0.336 174.991 174.600 0.091 0.000 0.967 16 S CA 0.206 58.447 58.200 0.068 0.000 0.920 16 S CB 0.086 63.312 63.200 0.042 0.000 0.773 16 S HN 0.388 nan 8.310 nan 0.000 0.529 17 T N -0.011 114.630 114.554 0.145 0.000 2.933 17 T HA 0.305 4.658 4.350 0.005 0.000 0.305 17 T C 0.785 175.559 174.700 0.124 0.000 1.092 17 T CA -0.396 61.789 62.100 0.142 0.000 1.008 17 T CB 1.910 70.910 68.868 0.219 0.000 1.102 17 T HN 0.161 nan 8.240 nan 0.000 0.469 18 S N 1.195 116.896 115.700 0.001 0.000 2.470 18 S HA 0.558 5.031 4.470 0.005 0.000 0.225 18 S C 0.741 175.213 174.600 -0.214 0.000 1.006 18 S CA 0.205 58.386 58.200 -0.032 0.000 0.934 18 S CB 0.174 63.355 63.200 -0.032 0.000 0.778 18 S HN 1.016 nan 8.310 nan 0.000 0.517 19 A N 0.257 122.825 122.820 -0.421 0.000 2.601 19 A HA 0.778 5.101 4.320 0.005 0.000 0.291 19 A C -0.585 176.555 177.584 -0.739 0.000 1.075 19 A CA -0.548 51.036 52.037 -0.755 0.000 0.671 19 A CB 0.214 18.994 19.000 -0.367 0.000 1.277 19 A HN 0.956 nan 8.150 nan 0.000 0.417 20 A N 1.100 123.433 122.820 -0.812 0.000 2.567 20 A HA 0.455 4.778 4.320 0.005 0.000 0.240 20 A C 1.653 179.070 177.584 -0.277 0.000 1.053 20 A CA 0.780 52.416 52.037 -0.668 0.000 0.755 20 A CB -0.426 18.267 19.000 -0.511 0.000 0.978 20 A HN 2.386 nan 8.150 nan 0.000 0.507 21 S N 2.859 118.484 115.700 -0.125 0.000 2.521 21 S HA -0.106 4.367 4.470 0.005 0.000 0.246 21 S C 0.979 175.577 174.600 -0.002 0.000 1.059 21 S CA 1.928 60.141 58.200 0.023 0.000 1.302 21 S CB -0.779 62.520 63.200 0.165 0.000 1.216 21 S HN 2.361 nan 8.310 nan 0.000 0.421 22 S N -1.084 114.638 115.700 0.037 0.000 2.752 22 S HA 0.535 5.008 4.470 0.005 0.000 0.284 22 S C 0.825 175.466 174.600 0.069 0.000 1.189 22 S CA 0.077 58.299 58.200 0.036 0.000 0.835 22 S CB 0.816 64.040 63.200 0.040 0.000 1.192 22 S HN 1.153 nan 8.310 nan 0.000 0.506 23 S N 0.230 115.964 115.700 0.057 0.000 2.488 23 S HA -0.147 4.326 4.470 0.005 0.000 0.246 23 S C 0.909 175.565 174.600 0.093 0.000 0.992 23 S CA 1.751 59.993 58.200 0.070 0.000 0.963 23 S CB -0.977 62.254 63.200 0.051 0.000 0.754 23 S HN 0.724 nan 8.310 nan 0.000 0.519 24 N N -0.629 118.127 118.700 0.093 0.000 2.236 24 N HA 0.248 4.991 4.740 0.005 0.000 0.196 24 N C 0.937 176.501 175.510 0.090 0.000 1.114 24 N CA -0.155 52.944 53.050 0.082 0.000 0.859 24 N CB -0.141 38.374 38.487 0.047 0.000 0.982 24 N HN 0.471 nan 8.380 nan 0.000 0.493 25 Y N 0.496 120.795 120.300 -0.002 0.000 2.102 25 Y HA -0.388 4.166 4.550 0.006 0.000 0.280 25 Y C 1.947 177.816 175.900 -0.051 0.000 1.178 25 Y CA 1.691 59.772 58.100 -0.032 0.000 1.146 25 Y CB -0.420 38.031 38.460 -0.015 0.000 0.968 25 Y HN 0.146 nan 8.280 nan 0.000 0.504 26 c N 0.570 119.266 118.600 0.159 0.000 2.432 26 c HA -0.153 4.420 4.570 0.005 0.000 0.280 26 c C 2.405 176.462 174.090 -0.056 0.000 1.353 26 c CA 1.361 57.720 56.329 0.050 0.000 1.766 26 c CB -1.744 40.875 42.510 0.182 0.000 1.924 26 c HN 0.660 nan 8.230 nan 0.000 0.509 27 N N 0.473 119.190 118.700 0.028 0.000 2.106 27 N HA -0.162 4.581 4.740 0.005 0.000 0.188 27 N C 1.923 177.400 175.510 -0.055 0.000 1.029 27 N CA 1.156 54.239 53.050 0.054 0.000 0.848 27 N CB -0.158 38.375 38.487 0.076 0.000 1.007 27 N HN 0.677 nan 8.380 nan 0.000 0.423 28 Q N 0.334 120.054 119.800 -0.133 0.000 2.020 28 Q HA -0.035 4.308 4.340 0.005 0.000 0.198 28 Q C 1.951 177.780 176.000 -0.286 0.000 0.974 28 Q CA 0.963 56.655 55.803 -0.184 0.000 0.829 28 Q CB -0.131 28.487 28.738 -0.201 0.000 0.894 28 Q HN 0.358 nan 8.270 nan 0.000 0.433 29 M N 0.201 119.499 119.600 -0.503 0.000 2.117 29 M HA -0.090 4.393 4.480 0.005 0.000 0.262 29 M C 2.146 178.231 176.300 -0.358 0.000 1.065 29 M CA 1.270 56.164 55.300 -0.677 0.000 1.114 29 M CB -0.663 31.086 32.600 -1.417 0.000 1.361 29 M HN 0.294 nan 8.290 nan 0.000 0.408 30 M N -0.168 119.283 119.600 -0.249 0.000 2.159 30 M HA -0.158 4.325 4.480 0.005 0.000 0.263 30 M C 2.069 178.320 176.300 -0.082 0.000 1.063 30 M CA 1.507 56.713 55.300 -0.156 0.000 1.110 30 M CB -1.189 31.140 32.600 -0.452 0.000 1.374 30 M HN 0.219 nan 8.290 nan 0.000 0.411 31 K N -0.158 120.191 120.400 -0.084 0.000 2.001 31 K HA -0.090 4.233 4.320 0.005 0.000 0.208 31 K C 2.147 178.717 176.600 -0.050 0.000 1.048 31 K CA 1.788 58.051 56.287 -0.039 0.000 0.932 31 K CB 0.027 32.505 32.500 -0.037 0.000 0.715 31 K HN 0.126 nan 8.250 nan 0.000 0.437 32 S N 0.598 116.243 115.700 -0.091 0.000 2.372 32 S HA -0.120 4.353 4.470 0.005 0.000 0.227 32 S C 1.579 176.141 174.600 -0.063 0.000 1.044 32 S CA 1.301 59.445 58.200 -0.094 0.000 1.050 32 S CB -0.217 62.886 63.200 -0.162 0.000 0.901 32 S HN 0.264 nan 8.310 nan 0.000 0.447 33 R N 1.428 121.896 120.500 -0.052 0.000 2.335 33 R HA 0.221 4.564 4.340 0.005 0.000 0.223 33 R C -0.125 176.168 176.300 -0.013 0.000 0.940 33 R CA -0.148 55.944 56.100 -0.014 0.000 1.086 33 R CB -1.596 28.742 30.300 0.063 0.000 1.073 33 R HN 0.540 nan 8.270 nan 0.000 0.504 34 N N 0.346 119.038 118.700 -0.012 0.000 2.716 34 N HA -0.191 4.552 4.740 0.005 0.000 0.250 34 N C -0.129 175.387 175.510 0.011 0.000 1.033 34 N CA 0.244 53.296 53.050 0.003 0.000 0.727 34 N CB -1.191 37.298 38.487 0.002 0.000 0.950 34 N HN 0.214 nan 8.380 nan 0.000 0.541 35 L N -0.418 120.810 121.223 0.009 0.000 2.629 35 L HA 0.120 4.463 4.340 0.005 0.000 0.230 35 L C 1.483 178.398 176.870 0.075 0.000 1.151 35 L CA 0.878 55.724 54.840 0.010 0.000 0.924 35 L CB 0.020 42.057 42.059 -0.036 0.000 1.137 35 L HN 0.461 nan 8.230 nan 0.000 0.457 36 T N -6.580 108.039 114.554 0.109 0.000 3.475 36 T HA 0.180 4.533 4.350 0.005 0.000 0.310 36 T C 1.117 175.961 174.700 0.240 0.000 0.963 36 T CA -0.462 61.759 62.100 0.201 0.000 0.985 36 T CB 0.343 69.346 68.868 0.225 0.000 1.198 36 T HN -0.200 nan 8.240 nan 0.000 0.508 37 K N 1.901 122.396 120.400 0.159 0.000 1.991 37 K HA 0.162 4.485 4.320 0.005 0.000 0.207 37 K C 1.840 178.570 176.600 0.217 0.000 1.045 37 K CA 1.344 57.729 56.287 0.164 0.000 0.937 37 K CB -0.265 32.283 32.500 0.081 0.000 0.720 37 K HN 0.300 nan 8.250 nan 0.000 0.438 38 D N -0.048 120.386 120.400 0.057 0.000 2.201 38 D HA 0.009 4.652 4.640 0.005 0.000 0.209 38 D C 0.447 176.372 176.300 -0.625 0.000 0.961 38 D CA 0.629 54.552 54.000 -0.129 0.000 0.861 38 D CB 0.535 41.270 40.800 -0.108 0.000 0.997 38 D HN 0.238 nan 8.370 nan 0.000 0.486 39 R N -1.401 118.886 120.500 -0.355 0.000 2.795 39 R HA 0.534 4.878 4.340 0.005 0.000 0.268 39 R C -1.213 175.135 176.300 0.081 0.000 1.041 39 R CA -0.745 55.117 56.100 -0.395 0.000 0.927 39 R CB 0.820 30.956 30.300 -0.273 0.000 1.235 39 R HN -0.211 nan 8.270 nan 0.000 0.463 40 c N 1.846 120.541 118.600 0.159 0.000 2.192 40 c HA 0.316 4.889 4.570 0.005 0.000 0.337 40 c C 0.309 174.517 174.090 0.196 0.000 1.103 40 c CA -0.459 56.012 56.329 0.236 0.000 1.581 40 c CB -0.809 41.789 42.510 0.147 0.000 2.070 40 c HN 0.709 nan 8.230 nan 0.000 0.485 41 K N 5.502 126.035 120.400 0.222 0.000 2.484 41 K HA 0.014 4.337 4.320 0.005 0.000 0.280 41 K C -1.030 175.734 176.600 0.274 0.000 1.013 41 K CA -0.544 55.839 56.287 0.161 0.000 1.029 41 K CB 0.866 33.419 32.500 0.089 0.000 0.902 41 K HN 0.374 nan 8.250 nan 0.000 0.481 42 P HA -0.056 nan 4.420 nan 0.000 0.220 42 P C -0.305 177.125 177.300 0.216 0.000 1.152 42 P CA 0.603 63.799 63.100 0.160 0.000 0.812 42 P CB 0.392 32.135 31.700 0.072 0.000 0.792 43 V N 0.094 120.104 119.914 0.160 0.000 2.733 43 V HA 0.470 4.593 4.120 0.005 0.000 0.306 43 V C -0.965 175.159 176.094 0.050 0.000 1.084 43 V CA -0.541 61.833 62.300 0.123 0.000 0.905 43 V CB 1.773 33.643 31.823 0.079 0.000 1.010 43 V HN 0.029 nan 8.190 nan 0.000 0.424 44 N N 1.474 120.179 118.700 0.008 0.000 2.452 44 N HA 0.563 5.306 4.740 0.005 0.000 0.277 44 N C -1.144 174.275 175.510 -0.152 0.000 1.078 44 N CA -0.267 52.708 53.050 -0.124 0.000 0.947 44 N CB 2.315 40.646 38.487 -0.259 0.000 1.655 44 N HN 0.612 nan 8.380 nan 0.000 0.490 45 T N 2.684 117.145 114.554 -0.155 0.000 2.794 45 T HA 0.499 4.853 4.350 0.005 0.000 0.280 45 T C -0.851 173.674 174.700 -0.291 0.000 0.987 45 T CA -0.109 61.925 62.100 -0.110 0.000 0.993 45 T CB 0.186 69.014 68.868 -0.067 0.000 0.939 45 T HN 0.236 nan 8.240 nan 0.000 0.449 46 F N 1.772 121.754 119.950 0.054 0.000 2.443 46 F HA 0.559 5.088 4.527 0.004 0.000 0.335 46 F C 0.025 175.741 175.800 -0.140 0.000 1.104 46 F CA -1.008 56.960 58.000 -0.053 0.000 1.013 46 F CB 1.502 40.485 39.000 -0.028 0.000 1.136 46 F HN 0.187 nan 8.300 nan 0.000 0.470 47 V N 3.464 123.389 119.914 0.019 0.000 2.384 47 V HA 0.227 4.351 4.120 0.005 0.000 0.287 47 V C -0.027 176.030 176.094 -0.062 0.000 1.020 47 V CA -0.818 61.490 62.300 0.014 0.000 0.850 47 V CB 1.085 32.948 31.823 0.067 0.000 0.987 47 V HN 0.676 nan 8.190 nan 0.000 0.436 48 H N 4.090 123.212 119.070 0.088 0.000 2.557 48 H HA 0.417 4.976 4.556 0.005 0.000 0.236 48 H C -0.298 175.061 175.328 0.050 0.000 1.676 48 H CA -0.192 55.892 56.048 0.061 0.000 1.197 48 H CB 0.428 30.194 29.762 0.007 0.000 1.604 48 H HN 0.633 nan 8.280 nan 0.000 0.509 49 E N 0.885 121.157 120.200 0.120 0.000 2.392 49 E HA 0.200 4.554 4.350 0.005 0.000 0.269 49 E C -0.065 176.583 176.600 0.080 0.000 0.924 49 E CA -0.810 55.646 56.400 0.092 0.000 0.784 49 E CB 1.966 31.715 29.700 0.080 0.000 1.292 49 E HN 0.316 nan 8.360 nan 0.000 0.447 50 S N 0.397 116.136 115.700 0.065 0.000 2.576 50 S HA 0.043 4.517 4.470 0.005 0.000 0.276 50 S C 1.251 175.888 174.600 0.062 0.000 1.339 50 S CA -0.615 57.620 58.200 0.058 0.000 1.039 50 S CB 0.677 63.904 63.200 0.044 0.000 0.902 50 S HN 0.526 nan 8.310 nan 0.000 0.516 51 L N 2.916 124.178 121.223 0.064 0.000 2.010 51 L HA -0.165 4.178 4.340 0.005 0.000 0.219 51 L C 2.636 179.534 176.870 0.048 0.000 1.077 51 L CA 2.709 57.591 54.840 0.070 0.000 0.773 51 L CB -1.717 40.379 42.059 0.062 0.000 0.892 51 L HN 0.983 nan 8.230 nan 0.000 0.436 52 A N -1.390 121.449 122.820 0.032 0.000 1.933 52 A HA -0.224 4.099 4.320 0.005 0.000 0.218 52 A C 2.011 179.604 177.584 0.014 0.000 1.175 52 A CA 1.811 53.858 52.037 0.016 0.000 0.628 52 A CB -0.828 18.181 19.000 0.015 0.000 0.814 52 A HN 0.550 nan 8.150 nan 0.000 0.444 53 D N -0.474 119.943 120.400 0.029 0.000 2.144 53 D HA -0.093 4.550 4.640 0.005 0.000 0.199 53 D C 1.965 178.279 176.300 0.023 0.000 0.984 53 D CA 1.328 55.345 54.000 0.029 0.000 0.834 53 D CB -0.189 40.635 40.800 0.040 0.000 0.955 53 D HN 0.214 nan 8.370 nan 0.000 0.465 54 V N 0.370 120.307 119.914 0.038 0.000 2.548 54 V HA -0.190 3.933 4.120 0.005 0.000 0.249 54 V C 2.284 178.366 176.094 -0.020 0.000 1.055 54 V CA 1.323 63.648 62.300 0.041 0.000 1.065 54 V CB -0.416 31.477 31.823 0.118 0.000 0.681 54 V HN 0.175 nan 8.190 nan 0.000 0.462 55 Q N 0.212 119.995 119.800 -0.029 0.000 2.119 55 Q HA -0.105 4.238 4.340 0.005 0.000 0.201 55 Q C 2.341 178.278 176.000 -0.105 0.000 0.972 55 Q CA 1.600 57.353 55.803 -0.084 0.000 0.847 55 Q CB -0.450 28.248 28.738 -0.066 0.000 0.903 55 Q HN 0.648 nan 8.270 nan 0.000 0.433 56 A N 0.284 123.059 122.820 -0.074 0.000 2.186 56 A HA -0.131 4.192 4.320 0.005 0.000 0.219 56 A C 2.152 179.658 177.584 -0.131 0.000 1.159 56 A CA 0.969 52.955 52.037 -0.084 0.000 0.680 56 A CB -0.481 18.499 19.000 -0.034 0.000 0.787 56 A HN 0.227 nan 8.150 nan 0.000 0.467 57 V N -1.139 118.699 119.914 -0.128 0.000 2.626 57 V HA -0.253 3.870 4.120 0.005 0.000 0.252 57 V C 2.144 178.090 176.094 -0.246 0.000 1.067 57 V CA 1.727 63.938 62.300 -0.149 0.000 1.081 57 V CB -0.794 30.987 31.823 -0.071 0.000 0.686 57 V HN 0.718 nan 8.190 nan 0.000 0.468 58 c N 0.813 119.215 118.600 -0.330 0.000 2.485 58 c HA 0.030 4.604 4.570 0.005 0.000 0.283 58 c C 2.080 175.641 174.090 -0.881 0.000 1.478 58 c CA 0.888 56.816 56.329 -0.668 0.000 1.741 58 c CB -1.894 40.340 42.510 -0.460 0.000 1.675 58 c HN 0.711 nan 8.230 nan 0.000 0.573 59 S N -1.917 113.470 115.700 -0.520 0.000 2.952 59 S HA 0.250 4.723 4.470 0.005 0.000 0.251 59 S C 0.001 174.474 174.600 -0.212 0.000 1.021 59 S CA -0.455 57.540 58.200 -0.341 0.000 1.067 59 S CB 0.035 63.117 63.200 -0.196 0.000 1.002 59 S HN 0.665 nan 8.310 nan 0.000 0.574 60 Q N 1.008 120.632 119.800 -0.294 0.000 2.997 60 Q HA 0.478 4.821 4.340 0.005 0.000 0.195 60 Q C -0.666 175.253 176.000 -0.134 0.000 1.138 60 Q CA -0.929 54.600 55.803 -0.457 0.000 0.552 60 Q CB 0.190 28.427 28.738 -0.836 0.000 4.881 60 Q HN 0.126 nan 8.270 nan 0.000 0.330 61 K N 2.105 122.382 120.400 -0.206 0.000 2.349 61 K HA 0.057 4.380 4.320 0.005 0.000 0.289 61 K C -0.711 175.932 176.600 0.071 0.000 1.064 61 K CA 0.257 56.564 56.287 0.033 0.000 0.947 61 K CB -0.102 32.422 32.500 0.039 0.000 1.007 61 K HN 0.426 nan 8.250 nan 0.000 0.478 62 N N 3.838 122.575 118.700 0.062 0.000 2.458 62 N HA 0.276 5.019 4.740 0.005 0.000 0.270 62 N C -0.869 174.529 175.510 -0.188 0.000 1.102 62 N CA -0.335 52.580 53.050 -0.225 0.000 0.967 62 N CB 0.605 39.014 38.487 -0.130 0.000 1.078 62 N HN 0.354 nan 8.380 nan 0.000 0.471 63 V N 0.091 119.843 119.914 -0.270 0.000 3.159 63 V HA 0.793 4.916 4.120 0.005 0.000 0.308 63 V C -0.245 175.741 176.094 -0.181 0.000 1.190 63 V CA -1.220 60.979 62.300 -0.167 0.000 1.037 63 V CB 0.902 32.657 31.823 -0.113 0.000 1.060 63 V HN 0.707 nan 8.190 nan 0.000 0.437 64 A N 0.695 123.445 122.820 -0.116 0.000 2.407 64 A HA 0.638 4.962 4.320 0.005 0.000 0.248 64 A C 0.386 177.918 177.584 -0.087 0.000 1.082 64 A CA -0.046 51.932 52.037 -0.098 0.000 0.785 64 A CB 0.022 18.982 19.000 -0.067 0.000 1.020 64 A HN 1.234 nan 8.150 nan 0.000 0.489 65 c N 0.420 118.973 118.600 -0.079 0.000 2.403 65 c HA 0.438 5.011 4.570 0.005 0.000 0.361 65 c C 1.081 175.147 174.090 -0.040 0.000 1.274 65 c CA -0.508 55.785 56.329 -0.059 0.000 2.433 65 c CB 0.416 42.894 42.510 -0.053 0.000 2.323 65 c HN 0.887 nan 8.230 nan 0.000 0.614 66 K N 2.319 122.702 120.400 -0.028 0.000 2.111 66 K HA 0.129 4.452 4.320 0.005 0.000 0.249 66 K C 0.703 177.293 176.600 -0.016 0.000 1.157 66 K CA 0.403 56.679 56.287 -0.019 0.000 1.048 66 K CB -0.322 32.170 32.500 -0.013 0.000 1.498 66 K HN 0.826 nan 8.250 nan 0.000 0.344 67 N N 1.598 120.287 118.700 -0.018 0.000 2.466 67 N HA -0.074 4.669 4.740 0.005 0.000 0.331 67 N C 0.711 176.210 175.510 -0.019 0.000 1.149 67 N CA 0.697 53.738 53.050 -0.015 0.000 2.034 67 N CB -0.473 38.006 38.487 -0.012 0.000 2.182 67 N HN 0.441 nan 8.380 nan 0.000 1.142 68 G N 0.223 109.008 108.800 -0.026 0.000 2.231 68 G HA2 -0.218 3.745 3.960 0.005 0.000 0.206 68 G HA3 -0.218 3.745 3.960 0.005 0.000 0.206 68 G C -0.318 174.560 174.900 -0.037 0.000 0.996 68 G CA 0.234 45.317 45.100 -0.030 0.000 0.645 68 G HN 0.554 nan 8.290 nan 0.000 0.498 69 Q N 0.294 120.071 119.800 -0.038 0.000 2.432 69 Q HA 0.550 4.894 4.340 0.005 0.000 0.264 69 Q C 1.225 177.181 176.000 -0.073 0.000 1.035 69 Q CA 1.107 56.883 55.803 -0.045 0.000 0.908 69 Q CB 1.028 29.742 28.738 -0.039 0.000 1.280 69 Q HN 0.143 nan 8.270 nan 0.000 0.455 70 T N 0.662 115.169 114.554 -0.079 0.000 3.122 70 T HA 0.035 4.388 4.350 0.005 0.000 0.250 70 T C 0.227 174.824 174.700 -0.173 0.000 1.067 70 T CA 0.149 62.180 62.100 -0.115 0.000 0.966 70 T CB -0.167 68.656 68.868 -0.074 0.000 1.002 70 T HN 0.613 nan 8.240 nan 0.000 0.542 71 N N 0.448 119.061 118.700 -0.146 0.000 2.380 71 N HA 0.136 4.879 4.740 0.005 0.000 0.255 71 N C -0.476 174.891 175.510 -0.239 0.000 1.158 71 N CA -0.349 52.612 53.050 -0.147 0.000 0.878 71 N CB -0.826 37.654 38.487 -0.011 0.000 1.138 71 N HN 0.182 nan 8.380 nan 0.000 0.509 72 c N 0.821 119.189 118.600 -0.388 0.000 2.358 72 c HA 0.575 5.148 4.570 0.005 0.000 0.342 72 c C -0.704 173.018 174.090 -0.613 0.000 1.234 72 c CA -0.411 55.733 56.329 -0.309 0.000 1.969 72 c CB -0.404 42.008 42.510 -0.165 0.000 2.346 72 c HN 0.405 nan 8.230 nan 0.000 0.525 73 Y N 1.048 121.306 120.300 -0.069 0.000 2.442 73 Y HA 0.505 5.058 4.550 0.005 0.000 0.344 73 Y C 0.007 175.851 175.900 -0.094 0.000 0.976 73 Y CA -0.497 57.548 58.100 -0.091 0.000 1.040 73 Y CB 1.194 39.585 38.460 -0.115 0.000 1.228 73 Y HN 0.600 nan 8.280 nan 0.000 0.451 74 Q N 2.038 121.849 119.800 0.019 0.000 2.293 74 Q HA 0.477 4.820 4.340 0.005 0.000 0.261 74 Q C -0.616 175.338 176.000 -0.076 0.000 0.960 74 Q CA -0.889 54.903 55.803 -0.018 0.000 0.882 74 Q CB 1.281 29.993 28.738 -0.042 0.000 1.275 74 Q HN 0.815 nan 8.270 nan 0.000 0.445 75 S N 3.138 118.835 115.700 -0.005 0.000 2.549 75 S HA 0.016 4.489 4.470 0.005 0.000 0.286 75 S C 0.477 175.145 174.600 0.114 0.000 1.314 75 S CA -0.312 57.885 58.200 -0.005 0.000 1.062 75 S CB 0.333 63.582 63.200 0.081 0.000 0.865 75 S HN 0.655 nan 8.310 nan 0.000 0.498 76 Y N 2.537 122.919 120.300 0.137 0.000 2.145 76 Y HA -0.028 4.525 4.550 0.006 0.000 0.286 76 Y C 1.972 178.038 175.900 0.276 0.000 1.145 76 Y CA 0.998 59.174 58.100 0.128 0.000 1.148 76 Y CB -0.949 37.560 38.460 0.081 0.000 0.981 76 Y HN 0.911 nan 8.280 nan 0.000 0.507 77 S N -1.130 114.799 115.700 0.382 0.000 2.767 77 S HA 0.505 4.978 4.470 0.005 0.000 0.300 77 S C 0.137 174.706 174.600 -0.052 0.000 1.123 77 S CA -0.453 57.871 58.200 0.207 0.000 0.992 77 S CB 1.535 64.809 63.200 0.123 0.000 1.138 77 S HN 0.249 nan 8.310 nan 0.000 0.550 78 T N -0.844 113.539 114.554 -0.285 0.000 2.868 78 T HA 0.589 4.942 4.350 0.005 0.000 0.292 78 T C -0.117 174.519 174.700 -0.106 0.000 1.028 78 T CA -0.607 61.291 62.100 -0.336 0.000 1.059 78 T CB -0.044 68.623 68.868 -0.334 0.000 0.991 78 T HN 0.660 nan 8.240 nan 0.000 0.531 79 M N 1.694 121.256 119.600 -0.064 0.000 2.501 79 M HA 0.369 4.852 4.480 0.005 0.000 0.293 79 M C 0.012 176.323 176.300 0.018 0.000 1.192 79 M CA -0.908 54.394 55.300 0.003 0.000 0.886 79 M CB 2.660 35.280 32.600 0.034 0.000 1.710 79 M HN 0.844 nan 8.290 nan 0.000 0.457 80 S N 3.146 118.873 115.700 0.045 0.000 2.531 80 S HA 0.645 5.118 4.470 0.005 0.000 0.279 80 S C -0.670 174.020 174.600 0.149 0.000 1.305 80 S CA -0.453 57.777 58.200 0.051 0.000 1.058 80 S CB -0.093 63.117 63.200 0.016 0.000 0.899 80 S HN 0.557 nan 8.310 nan 0.000 0.493 81 I N 1.012 121.670 120.570 0.148 0.000 3.006 81 I HA 0.671 4.844 4.170 0.005 0.000 0.306 81 I C -0.993 175.246 176.117 0.204 0.000 1.250 81 I CA -0.742 60.685 61.300 0.212 0.000 0.996 81 I CB 2.369 40.431 38.000 0.104 0.000 1.261 81 I HN 0.414 nan 8.210 nan 0.000 0.442 82 T N 2.045 116.751 114.554 0.252 0.000 2.840 82 T HA 0.345 4.698 4.350 0.005 0.000 0.287 82 T C -1.166 173.662 174.700 0.214 0.000 0.991 82 T CA -0.186 62.049 62.100 0.225 0.000 0.964 82 T CB 1.061 70.079 68.868 0.250 0.000 0.954 82 T HN 0.822 nan 8.240 nan 0.000 0.438 83 D N 2.085 122.574 120.400 0.149 0.000 2.313 83 D HA 0.339 4.982 4.640 0.005 0.000 0.239 83 D C -0.601 175.799 176.300 0.167 0.000 1.142 83 D CA -0.356 53.720 54.000 0.127 0.000 0.847 83 D CB 0.350 41.202 40.800 0.087 0.000 1.082 83 D HN 0.433 nan 8.370 nan 0.000 0.480 84 c N 5.039 123.740 118.600 0.169 0.000 2.281 84 c HA 0.690 5.263 4.570 0.005 0.000 0.325 84 c C 0.026 174.255 174.090 0.231 0.000 1.282 84 c CA -0.770 55.674 56.329 0.192 0.000 1.640 84 c CB -0.141 42.435 42.510 0.111 0.000 2.288 84 c HN 0.674 nan 8.230 nan 0.000 0.507 85 R N 1.965 122.666 120.500 0.333 0.000 2.548 85 R HA 0.261 4.604 4.340 0.005 0.000 0.280 85 R C -0.766 175.685 176.300 0.252 0.000 1.061 85 R CA -0.384 55.896 56.100 0.300 0.000 0.915 85 R CB 1.168 31.563 30.300 0.158 0.000 1.210 85 R HN 0.814 nan 8.270 nan 0.000 0.442 86 E N 2.011 122.255 120.200 0.074 0.000 2.480 86 E HA -0.017 4.336 4.350 0.005 0.000 0.258 86 E C -0.318 176.225 176.600 -0.095 0.000 0.984 86 E CA 0.608 56.872 56.400 -0.228 0.000 0.930 86 E CB 0.774 30.319 29.700 -0.258 0.000 0.936 86 E HN 0.546 nan 8.360 nan 0.000 0.466 87 T N 0.541 115.029 114.554 -0.111 0.000 2.869 87 T HA 0.196 4.550 4.350 0.005 0.000 0.295 87 T C 1.478 176.147 174.700 -0.051 0.000 0.987 87 T CA -0.445 61.627 62.100 -0.047 0.000 1.109 87 T CB 1.594 70.447 68.868 -0.025 0.000 0.932 87 T HN 0.524 nan 8.240 nan 0.000 0.518 88 G N 2.404 111.188 108.800 -0.027 0.000 2.717 88 G HA2 -0.261 3.702 3.960 0.005 0.000 0.224 88 G HA3 -0.261 3.702 3.960 0.005 0.000 0.224 88 G C 0.925 175.809 174.900 -0.026 0.000 1.088 88 G CA 0.978 46.066 45.100 -0.021 0.000 0.734 88 G HN 1.171 nan 8.290 nan 0.000 0.616 89 S N -0.925 114.757 115.700 -0.031 0.000 2.835 89 S HA 0.595 5.068 4.470 0.005 0.000 0.194 89 S C -0.194 174.378 174.600 -0.046 0.000 1.364 89 S CA -0.082 58.100 58.200 -0.030 0.000 1.167 89 S CB 1.026 64.214 63.200 -0.020 0.000 1.223 89 S HN 0.299 nan 8.310 nan 0.000 0.512 90 S N 1.632 117.295 115.700 -0.061 0.000 2.614 90 S HA 0.666 5.139 4.470 0.005 0.000 0.288 90 S C -1.350 173.218 174.600 -0.052 0.000 1.137 90 S CA -0.598 57.550 58.200 -0.087 0.000 0.992 90 S CB 0.794 63.888 63.200 -0.176 0.000 1.026 90 S HN 0.379 nan 8.310 nan 0.000 0.486 91 K N 3.126 123.508 120.400 -0.031 0.000 2.468 91 K HA 0.237 4.560 4.320 0.005 0.000 0.252 91 K C -1.403 175.218 176.600 0.035 0.000 0.932 91 K CA -0.602 55.693 56.287 0.014 0.000 0.794 91 K CB 1.545 34.052 32.500 0.011 0.000 1.241 91 K HN 0.785 nan 8.250 nan 0.000 0.428 92 Y N 4.704 124.989 120.300 -0.026 0.000 2.610 92 Y HA 0.036 4.586 4.550 -0.000 0.000 0.332 92 Y C -1.165 174.731 175.900 -0.007 0.000 1.201 92 Y CA -0.528 57.566 58.100 -0.011 0.000 1.465 92 Y CB 0.688 39.145 38.460 -0.004 0.000 1.283 92 Y HN 0.368 nan 8.280 nan 0.000 0.563 93 P HA 0.227 nan 4.420 nan 0.000 0.250 93 P C -1.487 175.548 177.300 -0.443 0.000 1.808 93 P CA -0.036 62.327 63.100 -1.229 0.000 1.117 93 P CB -0.175 30.699 31.700 -1.378 0.000 1.602 94 N N -0.042 118.525 118.700 -0.223 0.000 2.918 94 N HA 0.175 4.918 4.740 0.005 0.000 0.270 94 N C -0.751 174.720 175.510 -0.065 0.000 1.536 94 N CA -0.393 52.590 53.050 -0.112 0.000 0.877 94 N CB 0.261 38.694 38.487 -0.090 0.000 1.190 94 N HN 0.118 nan 8.380 nan 0.000 0.492 95 c N 1.831 120.410 118.600 -0.036 0.000 2.624 95 c HA 0.559 5.132 4.570 0.005 0.000 0.397 95 c C 1.123 175.172 174.090 -0.068 0.000 1.331 95 c CA -0.736 55.559 56.329 -0.056 0.000 1.716 95 c CB -1.614 40.965 42.510 0.115 0.000 2.452 95 c HN 0.546 nan 8.230 nan 0.000 0.586 96 A N 3.796 126.500 122.820 -0.194 0.000 2.325 96 A HA 0.868 5.191 4.320 0.005 0.000 0.333 96 A C -1.165 176.292 177.584 -0.212 0.000 1.155 96 A CA -0.322 51.661 52.037 -0.090 0.000 0.814 96 A CB 0.638 19.603 19.000 -0.057 0.000 1.206 96 A HN 0.806 nan 8.150 nan 0.000 0.482 97 Y N -0.038 120.288 120.300 0.044 0.000 2.553 97 Y HA 0.496 5.049 4.550 0.005 0.000 0.347 97 Y C 0.127 176.066 175.900 0.064 0.000 1.019 97 Y CA -0.736 57.400 58.100 0.060 0.000 1.032 97 Y CB 2.272 40.780 38.460 0.081 0.000 1.284 97 Y HN 0.663 nan 8.280 nan 0.000 0.466 98 K N 1.780 122.315 120.400 0.225 0.000 2.281 98 K HA 0.304 4.627 4.320 0.005 0.000 0.272 98 K C -0.457 176.245 176.600 0.171 0.000 1.048 98 K CA -0.344 56.033 56.287 0.151 0.000 0.898 98 K CB 0.803 33.365 32.500 0.103 0.000 1.128 98 K HN 0.758 nan 8.250 nan 0.000 0.460 99 T N 2.067 116.717 114.554 0.161 0.000 2.794 99 T HA 0.166 4.519 4.350 0.005 0.000 0.296 99 T C -0.454 174.311 174.700 0.107 0.000 0.949 99 T CA -0.091 62.108 62.100 0.165 0.000 1.101 99 T CB 0.757 69.750 68.868 0.208 0.000 0.905 99 T HN 0.486 nan 8.240 nan 0.000 0.516 100 T N 5.174 119.787 114.554 0.099 0.000 2.833 100 T HA 0.344 4.697 4.350 0.005 0.000 0.297 100 T C -0.376 174.348 174.700 0.041 0.000 1.015 100 T CA -0.551 61.586 62.100 0.060 0.000 0.963 100 T CB 1.350 70.253 68.868 0.060 0.000 0.955 100 T HN 0.796 nan 8.240 nan 0.000 0.449 101 Q N 2.699 122.500 119.800 0.001 0.000 2.299 101 Q HA 0.730 5.074 4.340 0.005 0.000 0.246 101 Q C -0.762 175.228 176.000 -0.016 0.000 0.935 101 Q CA -0.262 55.521 55.803 -0.034 0.000 0.887 101 Q CB 0.881 29.560 28.738 -0.100 0.000 1.223 101 Q HN 0.831 nan 8.270 nan 0.000 0.439 102 A N 3.466 126.279 122.820 -0.011 0.000 2.581 102 A HA 0.591 4.914 4.320 0.005 0.000 0.290 102 A C -1.544 176.035 177.584 -0.009 0.000 1.119 102 A CA -0.873 51.160 52.037 -0.006 0.000 0.670 102 A CB 1.434 20.442 19.000 0.012 0.000 1.280 102 A HN 0.769 nan 8.150 nan 0.000 0.425 103 N N 1.026 119.716 118.700 -0.017 0.000 2.573 103 N HA 0.420 5.163 4.740 0.005 0.000 0.262 103 N C -1.367 174.113 175.510 -0.050 0.000 1.029 103 N CA -0.091 52.940 53.050 -0.033 0.000 0.882 103 N CB 1.235 39.697 38.487 -0.042 0.000 1.204 103 N HN 0.567 nan 8.380 nan 0.000 0.519 104 K N 0.593 120.964 120.400 -0.048 0.000 2.509 104 K HA 0.337 4.661 4.320 0.005 0.000 0.266 104 K C -1.132 175.429 176.600 -0.065 0.000 0.987 104 K CA -0.762 55.490 56.287 -0.059 0.000 0.868 104 K CB 1.842 34.349 32.500 0.011 0.000 1.421 104 K HN 0.404 nan 8.250 nan 0.000 0.444 105 H N 1.422 120.511 119.070 0.031 0.000 2.819 105 H HA 0.176 4.735 4.556 0.005 0.000 0.303 105 H C 0.001 175.342 175.328 0.021 0.000 1.058 105 H CA -0.288 55.778 56.048 0.030 0.000 1.471 105 H CB 0.201 29.982 29.762 0.032 0.000 1.480 105 H HN 0.341 nan 8.280 nan 0.000 0.517 106 I N 1.552 122.199 120.570 0.128 0.000 2.488 106 I HA 0.446 4.620 4.170 0.005 0.000 0.299 106 I C -0.624 175.531 176.117 0.064 0.000 0.984 106 I CA -0.692 60.652 61.300 0.074 0.000 1.250 106 I CB 1.395 39.431 38.000 0.059 0.000 1.389 106 I HN 0.425 nan 8.210 nan 0.000 0.488 107 I N 6.565 127.159 120.570 0.039 0.000 2.418 107 I HA 0.467 4.641 4.170 0.005 0.000 0.287 107 I C -0.274 175.857 176.117 0.023 0.000 1.008 107 I CA -0.792 60.522 61.300 0.022 0.000 1.104 107 I CB 1.695 39.695 38.000 0.001 0.000 1.264 107 I HN 0.549 nan 8.210 nan 0.000 0.438 108 V N 2.330 122.265 119.914 0.035 0.000 3.001 108 V HA 0.923 5.046 4.120 0.005 0.000 0.314 108 V C -0.021 176.092 176.094 0.031 0.000 1.099 108 V CA -0.831 61.489 62.300 0.033 0.000 0.989 108 V CB 1.776 33.596 31.823 -0.005 0.000 1.040 108 V HN 0.792 nan 8.190 nan 0.000 0.434 109 A N 1.571 124.398 122.820 0.011 0.000 2.292 109 A HA 0.775 5.098 4.320 0.005 0.000 0.319 109 A C -0.152 177.432 177.584 -0.001 0.000 1.206 109 A CA -0.340 51.704 52.037 0.012 0.000 0.835 109 A CB 0.380 19.385 19.000 0.009 0.000 1.164 109 A HN 1.129 nan 8.150 nan 0.000 0.505 110 c N 1.513 120.152 118.600 0.065 0.000 2.529 110 c HA 0.868 5.441 4.570 0.005 0.000 0.329 110 c C 0.220 174.328 174.090 0.031 0.000 1.194 110 c CA -0.502 55.838 56.329 0.019 0.000 1.779 110 c CB 1.066 43.592 42.510 0.027 0.000 2.322 110 c HN 0.992 nan 8.230 nan 0.000 0.500 111 E N -0.684 119.508 120.200 -0.013 0.000 2.433 111 E HA 0.543 4.896 4.350 0.005 0.000 0.278 111 E C -0.531 176.054 176.600 -0.025 0.000 0.976 111 E CA -0.533 55.863 56.400 -0.006 0.000 0.793 111 E CB 1.859 31.554 29.700 -0.008 0.000 1.311 111 E HN 0.889 nan 8.360 nan 0.000 0.460 112 G N 0.912 109.702 108.800 -0.017 0.000 2.355 112 G HA2 0.277 4.240 3.960 0.005 0.000 0.276 112 G HA3 0.277 4.240 3.960 0.005 0.000 0.276 112 G C -0.375 174.512 174.900 -0.021 0.000 1.198 112 G CA 0.013 45.099 45.100 -0.025 0.000 0.876 112 G HN 0.420 nan 8.290 nan 0.000 0.478 113 N N 0.000 118.684 118.700 -0.026 0.000 1.763 113 N HA 0.000 4.743 4.740 0.005 0.000 0.220 113 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 113 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667