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 1h4y_1_B DATA FIRST_RESID 2 DATA SEQUENCE AFQLEMVTRE TVVIRLFGEL DHHAVEQIRA KISTAIFQGA VTTIIWNFER DATA SEQUENCE LSFMDSSGVG LVLGRMRELE AVAGRTILLN PSPTVRKVFQ FSGLGPWMMD DATA SEQUENCE ATEEEAIDRV RGIVN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.414 177.584 -0.284 0.000 1.274 2 A CA 0.000 51.728 52.037 -0.514 0.000 0.836 2 A CB 0.000 18.234 19.000 -1.277 0.000 0.831 3 F N -0.658 119.181 119.950 -0.185 0.000 2.686 3 F HA 0.851 5.378 4.527 -0.000 0.000 0.311 3 F C -0.843 175.065 175.800 0.180 0.000 1.128 3 F CA -0.619 57.421 58.000 0.067 0.000 0.946 3 F CB 1.484 40.493 39.000 0.015 0.000 1.336 3 F HN 0.969 nan 8.300 nan 0.000 0.457 4 Q N 2.316 122.243 119.800 0.211 0.000 2.418 4 Q HA 0.744 5.085 4.340 0.000 0.000 0.282 4 Q C -2.251 173.835 176.000 0.144 0.000 1.044 4 Q CA -1.158 54.674 55.803 0.047 0.000 0.813 4 Q CB 3.136 31.895 28.738 0.036 0.000 1.428 4 Q HN 0.904 nan 8.270 nan 0.000 0.402 5 L N 0.715 121.988 121.223 0.083 0.000 2.346 5 L HA 0.654 4.994 4.340 0.000 0.000 0.274 5 L C -0.575 176.296 176.870 0.003 0.000 1.007 5 L CA -0.676 54.194 54.840 0.049 0.000 0.818 5 L CB 2.006 44.104 42.059 0.065 0.000 1.284 5 L HN 0.794 nan 8.230 nan 0.000 0.424 6 E N 3.096 123.284 120.200 -0.021 0.000 2.241 6 E HA 0.351 4.701 4.350 0.000 0.000 0.263 6 E C -1.237 175.343 176.600 -0.035 0.000 0.882 6 E CA -0.810 55.575 56.400 -0.025 0.000 0.769 6 E CB 1.429 31.113 29.700 -0.026 0.000 1.185 6 E HN 0.456 nan 8.360 nan 0.000 0.415 7 M N 5.100 124.683 119.600 -0.028 0.000 2.201 7 M HA 0.100 4.580 4.480 0.000 0.000 0.345 7 M C 0.789 177.074 176.300 -0.025 0.000 1.352 7 M CA 0.001 55.283 55.300 -0.029 0.000 1.218 7 M CB 0.757 33.344 32.600 -0.022 0.000 1.512 7 M HN 0.496 nan 8.290 nan 0.000 0.447 8 V N 2.599 122.496 119.914 -0.027 0.000 2.358 8 V HA -0.122 3.998 4.120 0.000 0.000 0.246 8 V C 1.373 177.457 176.094 -0.017 0.000 1.047 8 V CA 1.975 64.263 62.300 -0.021 0.000 1.035 8 V CB -0.354 31.457 31.823 -0.020 0.000 0.658 8 V HN 0.935 nan 8.190 nan 0.000 0.452 9 T N -2.708 111.835 114.554 -0.018 0.000 2.804 9 T HA 0.342 4.692 4.350 0.000 0.000 0.290 9 T C 0.818 175.508 174.700 -0.017 0.000 1.099 9 T CA -0.382 61.709 62.100 -0.015 0.000 1.011 9 T CB 1.689 70.550 68.868 -0.012 0.000 1.291 9 T HN 0.265 nan 8.240 nan 0.000 0.523 10 R N 0.321 120.812 120.500 -0.015 0.000 2.237 10 R HA 0.051 4.392 4.340 0.000 0.000 0.219 10 R C 0.989 177.279 176.300 -0.018 0.000 1.080 10 R CA 1.312 57.402 56.100 -0.016 0.000 0.995 10 R CB -0.321 29.970 30.300 -0.015 0.000 0.875 10 R HN 0.752 nan 8.270 nan 0.000 0.462 11 E N 0.525 120.716 120.200 -0.016 0.000 2.460 11 E HA 0.090 4.440 4.350 0.000 0.000 0.200 11 E C -0.336 176.252 176.600 -0.020 0.000 1.011 11 E CA 0.266 56.657 56.400 -0.015 0.000 0.912 11 E CB 1.053 30.747 29.700 -0.010 0.000 0.953 11 E HN 0.149 nan 8.360 nan 0.000 0.494 12 T N 1.205 115.745 114.554 -0.025 0.000 2.840 12 T HA 0.326 4.676 4.350 0.000 0.000 0.287 12 T C -0.992 173.678 174.700 -0.050 0.000 0.991 12 T CA -0.354 61.726 62.100 -0.033 0.000 0.964 12 T CB 2.444 71.299 68.868 -0.021 0.000 0.954 12 T HN -0.158 nan 8.240 nan 0.000 0.438 13 V N 4.711 124.577 119.914 -0.081 0.000 2.513 13 V HA 0.676 4.796 4.120 0.000 0.000 0.299 13 V C -0.615 175.392 176.094 -0.145 0.000 1.035 13 V CA -0.479 61.756 62.300 -0.108 0.000 0.889 13 V CB 1.705 33.449 31.823 -0.131 0.000 0.988 13 V HN 0.706 nan 8.190 nan 0.000 0.440 14 V N 7.936 127.779 119.914 -0.118 0.000 2.394 14 V HA 0.494 4.614 4.120 0.000 0.000 0.282 14 V C -0.009 175.995 176.094 -0.150 0.000 1.031 14 V CA -0.377 61.848 62.300 -0.124 0.000 0.881 14 V CB 1.579 33.365 31.823 -0.062 0.000 0.982 14 V HN 0.693 nan 8.190 nan 0.000 0.451 15 I N 5.915 126.346 120.570 -0.232 0.000 2.354 15 I HA 0.478 4.648 4.170 0.000 0.000 0.286 15 I C 0.220 176.292 176.117 -0.076 0.000 1.007 15 I CA -0.475 60.712 61.300 -0.189 0.000 1.167 15 I CB 1.078 38.793 38.000 -0.475 0.000 1.320 15 I HN 0.457 nan 8.210 nan 0.000 0.458 16 R N 6.483 127.006 120.500 0.039 0.000 2.265 16 R HA 0.639 4.979 4.340 0.000 0.000 0.319 16 R C -1.162 175.265 176.300 0.212 0.000 1.006 16 R CA -0.826 55.323 56.100 0.081 0.000 0.880 16 R CB 1.466 31.809 30.300 0.072 0.000 1.077 16 R HN 0.439 nan 8.270 nan 0.000 0.454 17 L N 4.807 126.128 121.223 0.162 0.000 2.329 17 L HA 0.599 4.939 4.340 0.000 0.000 0.279 17 L C -0.503 176.589 176.870 0.370 0.000 1.014 17 L CA -0.513 54.458 54.840 0.219 0.000 0.814 17 L CB 0.965 43.040 42.059 0.028 0.000 1.257 17 L HN 0.542 nan 8.230 nan 0.000 0.424 18 F N -0.133 119.879 119.950 0.103 0.000 2.645 18 F HA 0.910 5.437 4.527 0.000 0.000 0.310 18 F C 0.615 176.478 175.800 0.105 0.000 1.102 18 F CA -0.289 57.768 58.000 0.096 0.000 0.952 18 F CB 1.269 40.309 39.000 0.066 0.000 1.326 18 F HN 0.733 nan 8.300 nan 0.000 0.456 19 G N 1.535 110.437 108.800 0.170 0.000 2.536 19 G HA2 -0.157 3.803 3.960 0.000 0.000 0.277 19 G HA3 -0.157 3.803 3.960 0.000 0.000 0.277 19 G C -0.741 174.209 174.900 0.083 0.000 1.155 19 G CA 0.272 45.414 45.100 0.071 0.000 0.960 19 G HN 0.991 nan 8.290 nan 0.000 0.544 20 E N -0.434 119.793 120.200 0.045 0.000 2.288 20 E HA 0.561 4.911 4.350 0.000 0.000 0.268 20 E C -1.194 175.448 176.600 0.069 0.000 0.885 20 E CA -1.006 55.468 56.400 0.123 0.000 0.767 20 E CB 2.543 32.335 29.700 0.154 0.000 1.220 20 E HN 0.389 nan 8.360 nan 0.000 0.427 21 L N 3.514 124.797 121.223 0.100 0.000 2.270 21 L HA 0.239 4.579 4.340 0.000 0.000 0.286 21 L C -0.662 176.216 176.870 0.012 0.000 1.059 21 L CA -0.061 54.797 54.840 0.028 0.000 0.839 21 L CB 0.138 42.213 42.059 0.027 0.000 1.221 21 L HN 0.392 nan 8.230 nan 0.000 0.431 22 D N 1.921 122.271 120.400 -0.082 0.000 2.329 22 D HA 0.039 4.679 4.640 0.000 0.000 0.246 22 D C 1.081 177.305 176.300 -0.128 0.000 1.111 22 D CA -0.225 53.713 54.000 -0.105 0.000 0.941 22 D CB 0.852 41.483 40.800 -0.282 0.000 1.169 22 D HN 0.575 nan 8.370 nan 0.000 0.441 23 H N 1.566 120.587 119.070 -0.081 0.000 2.321 23 H HA -0.210 4.346 4.556 0.000 0.000 0.295 23 H C 1.836 177.142 175.328 -0.038 0.000 1.102 23 H CA 2.067 58.096 56.048 -0.031 0.000 1.266 23 H CB 0.171 29.954 29.762 0.036 0.000 1.363 23 H HN 0.570 nan 8.280 nan 0.000 0.492 24 H N -1.041 118.047 119.070 0.030 0.000 2.457 24 H HA 0.064 4.620 4.556 0.000 0.000 0.294 24 H C 2.009 177.321 175.328 -0.028 0.000 1.064 24 H CA 0.912 56.948 56.048 -0.021 0.000 1.330 24 H CB -0.360 29.443 29.762 0.068 0.000 1.395 24 H HN 0.395 nan 8.280 nan 0.000 0.541 25 A N 1.500 124.099 122.820 -0.368 0.000 1.970 25 A HA 0.070 4.390 4.320 0.000 0.000 0.216 25 A C 2.725 180.220 177.584 -0.150 0.000 1.170 25 A CA 0.764 52.718 52.037 -0.138 0.000 0.645 25 A CB -0.604 18.313 19.000 -0.140 0.000 0.816 25 A HN 0.250 nan 8.150 nan 0.000 0.447 26 V N 0.472 120.276 119.914 -0.182 0.000 2.287 26 V HA -0.274 3.847 4.120 0.000 0.000 0.248 26 V C 2.655 178.660 176.094 -0.147 0.000 1.053 26 V CA 2.522 64.725 62.300 -0.162 0.000 1.027 26 V CB -0.634 31.098 31.823 -0.152 0.000 0.646 26 V HN 0.763 nan 8.190 nan 0.000 0.447 27 E N 0.220 120.327 120.200 -0.154 0.000 2.153 27 E HA -0.265 4.085 4.350 0.000 0.000 0.194 27 E C 2.216 178.780 176.600 -0.060 0.000 0.988 27 E CA 1.766 58.104 56.400 -0.103 0.000 0.811 27 E CB -0.380 29.261 29.700 -0.098 0.000 0.746 27 E HN 0.659 nan 8.360 nan 0.000 0.466 28 Q N -0.125 119.651 119.800 -0.039 0.000 2.050 28 Q HA -0.138 4.203 4.340 0.000 0.000 0.202 28 Q C 2.238 178.194 176.000 -0.074 0.000 0.980 28 Q CA 1.854 57.666 55.803 0.015 0.000 0.840 28 Q CB -0.139 28.684 28.738 0.143 0.000 0.898 28 Q HN 0.449 nan 8.270 nan 0.000 0.424 29 I N 0.193 120.609 120.570 -0.257 0.000 2.252 29 I HA -0.274 3.896 4.170 0.000 0.000 0.245 29 I C 2.768 178.796 176.117 -0.148 0.000 1.102 29 I CA 1.013 62.084 61.300 -0.383 0.000 1.385 29 I CB -0.424 37.273 38.000 -0.505 0.000 1.064 29 I HN 0.236 nan 8.210 nan 0.000 0.414 30 R N 1.441 121.890 120.500 -0.085 0.000 2.083 30 R HA -0.226 4.114 4.340 0.000 0.000 0.237 30 R C 2.340 178.623 176.300 -0.028 0.000 1.137 30 R CA 1.976 58.056 56.100 -0.032 0.000 0.951 30 R CB -0.293 29.985 30.300 -0.036 0.000 0.851 30 R HN 0.367 nan 8.270 nan 0.000 0.434 31 A N 0.941 123.743 122.820 -0.030 0.000 1.898 31 A HA -0.183 4.137 4.320 0.000 0.000 0.216 31 A C 2.099 179.681 177.584 -0.003 0.000 1.181 31 A CA 1.686 53.714 52.037 -0.015 0.000 0.620 31 A CB -0.397 18.599 19.000 -0.005 0.000 0.819 31 A HN 0.308 nan 8.150 nan 0.000 0.442 32 K N -0.239 120.161 120.400 -0.000 0.000 2.026 32 K HA -0.064 4.257 4.320 0.000 0.000 0.208 32 K C 1.648 178.248 176.600 0.000 0.000 1.048 32 K CA 1.604 57.902 56.287 0.018 0.000 0.929 32 K CB -0.257 32.275 32.500 0.053 0.000 0.713 32 K HN 0.372 nan 8.250 nan 0.000 0.439 33 I N 0.427 120.978 120.570 -0.032 0.000 2.353 33 I HA -0.132 4.038 4.170 0.000 0.000 0.248 33 I C 2.322 178.439 176.117 -0.001 0.000 1.119 33 I CA 1.068 62.343 61.300 -0.042 0.000 1.417 33 I CB -1.342 36.600 38.000 -0.096 0.000 1.078 33 I HN 0.239 nan 8.210 nan 0.000 0.421 34 S N 0.739 116.443 115.700 0.008 0.000 2.365 34 S HA -0.211 4.260 4.470 0.000 0.000 0.225 34 S C 2.115 176.749 174.600 0.056 0.000 1.039 34 S CA 2.494 60.708 58.200 0.022 0.000 1.033 34 S CB -0.228 62.966 63.200 -0.010 0.000 0.887 34 S HN 0.474 nan 8.310 nan 0.000 0.447 35 T N 1.816 116.398 114.554 0.046 0.000 2.788 35 T HA 0.048 4.398 4.350 0.000 0.000 0.268 35 T C 2.037 176.801 174.700 0.107 0.000 1.044 35 T CA 1.236 63.392 62.100 0.092 0.000 1.139 35 T CB -0.633 68.270 68.868 0.059 0.000 0.867 35 T HN 0.526 nan 8.240 nan 0.000 0.454 36 A N 0.938 123.793 122.820 0.057 0.000 1.972 36 A HA 0.006 4.326 4.320 0.000 0.000 0.219 36 A C 2.215 179.824 177.584 0.041 0.000 1.169 36 A CA 1.113 53.172 52.037 0.036 0.000 0.635 36 A CB -0.659 18.343 19.000 0.003 0.000 0.810 36 A HN 0.548 nan 8.150 nan 0.000 0.446 37 I N -2.457 118.149 120.570 0.060 0.000 2.406 37 I HA -0.117 4.053 4.170 0.000 0.000 0.249 37 I C 2.267 178.447 176.117 0.106 0.000 1.122 37 I CA 0.961 62.300 61.300 0.065 0.000 1.431 37 I CB -0.241 37.800 38.000 0.068 0.000 1.087 37 I HN 0.397 nan 8.210 nan 0.000 0.424 38 F N 1.720 121.667 119.950 -0.006 0.000 2.098 38 F HA -0.180 4.347 4.527 0.000 0.000 0.294 38 F C 2.516 178.314 175.800 -0.003 0.000 1.107 38 F CA 1.705 59.704 58.000 -0.003 0.000 1.234 38 F CB -0.169 38.830 39.000 -0.001 0.000 1.002 38 F HN -0.011 nan 8.300 nan 0.000 0.472 39 Q N -0.237 119.607 119.800 0.072 0.000 2.389 39 Q HA 0.154 4.494 4.340 0.000 0.000 0.204 39 Q C 1.319 177.288 176.000 -0.051 0.000 0.944 39 Q CA 0.547 56.335 55.803 -0.025 0.000 0.908 39 Q CB 0.085 28.861 28.738 0.064 0.000 1.002 39 Q HN 0.488 nan 8.270 nan 0.000 0.493 40 G N -0.206 108.578 108.800 -0.026 0.000 2.940 40 G HA2 0.483 4.443 3.960 0.000 0.000 0.164 40 G HA3 0.483 4.443 3.960 0.000 0.000 0.164 40 G C -0.169 174.708 174.900 -0.040 0.000 1.326 40 G CA 0.101 45.184 45.100 -0.029 0.000 1.020 40 G HN 0.136 nan 8.290 nan 0.000 0.586 41 A N -1.039 121.765 122.820 -0.027 0.000 2.603 41 A HA 0.561 4.881 4.320 0.000 0.000 0.277 41 A C 0.239 177.813 177.584 -0.017 0.000 1.158 41 A CA -0.070 51.952 52.037 -0.025 0.000 0.962 41 A CB 0.185 19.171 19.000 -0.024 0.000 1.189 41 A HN 0.484 nan 8.150 nan 0.000 0.552 42 V N 2.140 122.046 119.914 -0.014 0.000 2.493 42 V HA 0.135 4.255 4.120 0.000 0.000 0.292 42 V C 1.575 177.665 176.094 -0.006 0.000 1.016 42 V CA 1.658 63.948 62.300 -0.015 0.000 1.097 42 V CB 0.499 32.308 31.823 -0.023 0.000 0.947 42 V HN 0.667 nan 8.190 nan 0.000 0.479 43 T N -0.241 114.311 114.554 -0.004 0.000 3.016 43 T HA 0.193 4.543 4.350 0.000 0.000 0.271 43 T C 0.463 175.173 174.700 0.016 0.000 0.968 43 T CA 0.001 62.107 62.100 0.010 0.000 0.891 43 T CB 0.441 69.316 68.868 0.011 0.000 1.149 43 T HN 0.560 nan 8.240 nan 0.000 0.524 44 T N 2.154 116.709 114.554 0.002 0.000 2.921 44 T HA 0.651 5.001 4.350 0.000 0.000 0.297 44 T C -1.061 173.618 174.700 -0.034 0.000 1.013 44 T CA -0.541 61.565 62.100 0.009 0.000 0.990 44 T CB 1.737 70.614 68.868 0.015 0.000 1.023 44 T HN 0.245 nan 8.240 nan 0.000 0.447 45 I N 3.513 124.060 120.570 -0.040 0.000 2.389 45 I HA 0.475 4.645 4.170 0.000 0.000 0.288 45 I C -0.502 175.550 176.117 -0.108 0.000 0.999 45 I CA -0.825 60.366 61.300 -0.182 0.000 1.129 45 I CB 1.594 39.395 38.000 -0.332 0.000 1.288 45 I HN 0.477 nan 8.210 nan 0.000 0.444 46 I N 5.499 125.985 120.570 -0.140 0.000 2.307 46 I HA 0.177 4.347 4.170 0.000 0.000 0.289 46 I C -0.992 175.079 176.117 -0.077 0.000 1.021 46 I CA -0.334 60.957 61.300 -0.015 0.000 1.224 46 I CB 0.655 38.657 38.000 0.002 0.000 1.376 46 I HN 0.491 nan 8.210 nan 0.000 0.470 47 W N 5.996 127.291 121.300 -0.007 0.000 2.367 47 W HA 0.245 4.905 4.660 -0.001 0.000 0.329 47 W C 0.557 176.993 176.519 -0.138 0.000 1.066 47 W CA -0.457 56.812 57.345 -0.127 0.000 1.435 47 W CB 0.173 29.610 29.460 -0.038 0.000 1.296 47 W HN 0.384 nan 8.180 nan 0.000 0.401 48 N N 3.198 121.894 118.700 -0.006 0.000 2.469 48 N HA 0.103 4.843 4.740 0.000 0.000 0.239 48 N C -0.233 175.267 175.510 -0.018 0.000 1.053 48 N CA -0.285 52.795 53.050 0.050 0.000 0.937 48 N CB 0.209 38.723 38.487 0.045 0.000 1.163 48 N HN 0.252 nan 8.380 nan 0.000 0.509 49 F N 1.146 121.222 119.950 0.210 0.000 2.732 49 F HA 0.176 4.703 4.527 -0.000 0.000 0.303 49 F C 1.959 177.855 175.800 0.160 0.000 1.110 49 F CA -0.140 57.982 58.000 0.203 0.000 1.355 49 F CB 0.167 39.301 39.000 0.223 0.000 1.081 49 F HN 0.556 nan 8.300 nan 0.000 0.565 50 E N 0.699 121.051 120.200 0.253 0.000 2.097 50 E HA -0.217 4.133 4.350 0.000 0.000 0.196 50 E C 1.625 178.330 176.600 0.176 0.000 1.000 50 E CA 1.282 57.794 56.400 0.187 0.000 0.804 50 E CB 0.194 29.971 29.700 0.128 0.000 0.740 50 E HN 0.094 nan 8.360 nan 0.000 0.454 51 R N 0.030 120.641 120.500 0.185 0.000 2.388 51 R HA 0.169 4.509 4.340 0.000 0.000 0.247 51 R C -0.218 176.222 176.300 0.234 0.000 0.931 51 R CA -0.179 56.035 56.100 0.190 0.000 1.082 51 R CB -0.353 30.055 30.300 0.181 0.000 1.135 51 R HN 0.139 nan 8.270 nan 0.000 0.525 52 L N 1.823 123.198 121.223 0.253 0.000 2.260 52 L HA 0.115 4.455 4.340 0.000 0.000 0.289 52 L C 1.243 178.234 176.870 0.201 0.000 1.057 52 L CA 0.174 55.164 54.840 0.250 0.000 0.811 52 L CB 1.455 43.717 42.059 0.338 0.000 1.184 52 L HN 0.061 nan 8.230 nan 0.000 0.429 53 S N 4.355 120.164 115.700 0.182 0.000 2.458 53 S HA 0.148 4.618 4.470 0.000 0.000 0.223 53 S C 0.250 174.982 174.600 0.220 0.000 1.019 53 S CA -0.016 58.285 58.200 0.168 0.000 0.937 53 S CB -0.088 63.200 63.200 0.147 0.000 0.788 53 S HN 0.443 nan 8.310 nan 0.000 0.511 54 F N 0.712 120.686 119.950 0.040 0.000 2.608 54 F HA 0.682 5.209 4.527 0.000 0.000 0.309 54 F C -1.181 174.620 175.800 0.001 0.000 1.103 54 F CA -1.240 56.761 58.000 0.002 0.000 0.954 54 F CB 2.082 41.078 39.000 -0.008 0.000 1.267 54 F HN 0.053 nan 8.300 nan 0.000 0.444 55 M N 6.379 125.394 119.600 -0.975 0.000 2.190 55 M HA 0.251 4.731 4.480 0.000 0.000 0.312 55 M C -0.868 174.855 176.300 -0.961 0.000 0.990 55 M CA -0.703 54.169 55.300 -0.713 0.000 0.927 55 M CB 0.976 33.273 32.600 -0.506 0.000 1.571 55 M HN 0.788 nan 8.290 nan 0.000 0.427 56 D N 2.578 122.734 120.400 -0.407 0.000 2.443 56 D HA -0.083 4.557 4.640 0.000 0.000 0.234 56 D C 0.492 176.660 176.300 -0.220 0.000 1.172 56 D CA 0.646 54.549 54.000 -0.162 0.000 0.878 56 D CB 1.282 42.104 40.800 0.037 0.000 1.204 56 D HN 0.772 nan 8.370 nan 0.000 0.453 57 S N 1.569 117.190 115.700 -0.131 0.000 2.400 57 S HA -0.218 4.252 4.470 0.000 0.000 0.232 57 S C 1.954 176.486 174.600 -0.114 0.000 1.025 57 S CA 1.835 59.955 58.200 -0.133 0.000 0.993 57 S CB -0.437 62.730 63.200 -0.056 0.000 0.808 57 S HN 0.602 nan 8.310 nan 0.000 0.478 58 S N 0.223 115.884 115.700 -0.066 0.000 2.537 58 S HA 0.079 4.549 4.470 0.000 0.000 0.240 58 S C 1.858 176.402 174.600 -0.093 0.000 0.981 58 S CA 0.941 59.109 58.200 -0.053 0.000 0.948 58 S CB -0.911 62.286 63.200 -0.005 0.000 0.759 58 S HN 0.581 nan 8.310 nan 0.000 0.531 59 G N 1.496 110.211 108.800 -0.141 0.000 2.408 59 G HA2 -0.098 3.862 3.960 0.000 0.000 0.217 59 G HA3 -0.098 3.862 3.960 0.000 0.000 0.217 59 G C 1.349 176.163 174.900 -0.143 0.000 1.150 59 G CA 0.857 45.864 45.100 -0.155 0.000 0.776 59 G HN 0.485 nan 8.290 nan 0.000 0.542 60 V N 1.609 121.432 119.914 -0.152 0.000 2.255 60 V HA -0.108 4.012 4.120 0.000 0.000 0.247 60 V C 3.154 179.197 176.094 -0.085 0.000 1.051 60 V CA 2.152 64.414 62.300 -0.063 0.000 1.018 60 V CB -1.123 30.661 31.823 -0.064 0.000 0.641 60 V HN 0.430 nan 8.190 nan 0.000 0.445 61 G N -0.354 108.397 108.800 -0.081 0.000 2.422 61 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 61 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 61 G C 1.581 176.431 174.900 -0.083 0.000 1.146 61 G CA 1.135 46.191 45.100 -0.073 0.000 0.769 61 G HN 0.441 nan 8.290 nan 0.000 0.547 62 L N 0.789 121.955 121.223 -0.095 0.000 1.994 62 L HA -0.026 4.314 4.340 0.000 0.000 0.208 62 L C 2.899 179.697 176.870 -0.120 0.000 1.071 62 L CA 1.596 56.386 54.840 -0.083 0.000 0.745 62 L CB -0.672 41.336 42.059 -0.084 0.000 0.892 62 L HN 0.072 nan 8.230 nan 0.000 0.431 63 V N -0.298 119.436 119.914 -0.299 0.000 2.295 63 V HA -0.309 3.811 4.120 0.000 0.000 0.246 63 V C 2.607 178.566 176.094 -0.225 0.000 1.049 63 V CA 2.115 64.144 62.300 -0.451 0.000 1.024 63 V CB -0.543 30.896 31.823 -0.640 0.000 0.648 63 V HN 0.458 nan 8.190 nan 0.000 0.447 64 L N 0.201 121.299 121.223 -0.208 0.000 2.083 64 L HA -0.091 4.249 4.340 0.000 0.000 0.209 64 L C 2.571 179.381 176.870 -0.101 0.000 1.083 64 L CA 1.619 56.348 54.840 -0.186 0.000 0.752 64 L CB -0.967 40.995 42.059 -0.162 0.000 0.899 64 L HN 0.476 nan 8.230 nan 0.000 0.433 65 G N -0.553 108.211 108.800 -0.059 0.000 2.422 65 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 65 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 65 G C 1.659 176.565 174.900 0.010 0.000 1.146 65 G CA 0.370 45.456 45.100 -0.023 0.000 0.769 65 G HN 0.191 nan 8.290 nan 0.000 0.547 66 R N -0.190 120.343 120.500 0.055 0.000 2.115 66 R HA 0.258 4.598 4.340 0.000 0.000 0.226 66 R C 2.679 179.018 176.300 0.065 0.000 1.100 66 R CA 0.637 56.799 56.100 0.104 0.000 0.980 66 R CB -0.500 29.955 30.300 0.259 0.000 0.875 66 R HN 0.383 nan 8.270 nan 0.000 0.445 67 M N -0.435 119.170 119.600 0.009 0.000 2.149 67 M HA -0.185 4.295 4.480 0.000 0.000 0.261 67 M C 2.110 178.404 176.300 -0.011 0.000 1.064 67 M CA 1.693 56.970 55.300 -0.038 0.000 1.102 67 M CB -0.174 32.315 32.600 -0.185 0.000 1.369 67 M HN -0.063 nan 8.290 nan 0.000 0.408 68 R N 0.885 121.377 120.500 -0.014 0.000 2.092 68 R HA -0.106 4.234 4.340 0.000 0.000 0.231 68 R C 1.625 177.939 176.300 0.023 0.000 1.119 68 R CA 1.735 57.836 56.100 0.001 0.000 0.970 68 R CB -0.303 29.992 30.300 -0.007 0.000 0.864 68 R HN 0.397 nan 8.270 nan 0.000 0.440 69 E N 0.118 120.336 120.200 0.031 0.000 2.077 69 E HA -0.157 4.193 4.350 0.000 0.000 0.193 69 E C 1.901 178.533 176.600 0.054 0.000 0.989 69 E CA 1.541 57.970 56.400 0.049 0.000 0.800 69 E CB -0.162 29.571 29.700 0.055 0.000 0.746 69 E HN 0.314 nan 8.360 nan 0.000 0.452 70 L N 0.784 122.036 121.223 0.049 0.000 2.201 70 L HA -0.154 4.186 4.340 0.000 0.000 0.212 70 L C 2.450 179.350 176.870 0.049 0.000 1.105 70 L CA 0.837 55.707 54.840 0.050 0.000 0.775 70 L CB -0.225 41.868 42.059 0.056 0.000 0.913 70 L HN 0.163 nan 8.230 nan 0.000 0.440 71 E N 0.421 120.649 120.200 0.047 0.000 2.153 71 E HA -0.229 4.121 4.350 0.000 0.000 0.194 71 E C 2.250 178.875 176.600 0.042 0.000 0.988 71 E CA 1.001 57.430 56.400 0.048 0.000 0.811 71 E CB 0.037 29.764 29.700 0.043 0.000 0.746 71 E HN 0.484 nan 8.360 nan 0.000 0.466 72 A N 0.411 123.257 122.820 0.043 0.000 2.024 72 A HA -0.139 4.181 4.320 0.000 0.000 0.220 72 A C 1.999 179.602 177.584 0.033 0.000 1.164 72 A CA 1.578 53.639 52.037 0.041 0.000 0.643 72 A CB -0.254 18.778 19.000 0.053 0.000 0.806 72 A HN 0.280 nan 8.150 nan 0.000 0.451 73 V N -5.588 114.345 119.914 0.032 0.000 3.121 73 V HA 0.663 4.783 4.120 0.000 0.000 0.344 73 V C 0.860 176.970 176.094 0.026 0.000 1.390 73 V CA 0.086 62.400 62.300 0.023 0.000 1.177 73 V CB -1.092 30.741 31.823 0.017 0.000 1.163 73 V HN 1.695 nan 8.190 nan 0.000 0.484 74 A N -0.272 122.569 122.820 0.033 0.000 2.791 74 A HA -0.064 4.256 4.320 0.000 0.000 0.292 74 A C 1.031 178.641 177.584 0.044 0.000 1.487 74 A CA 0.893 52.953 52.037 0.038 0.000 0.760 74 A CB -1.880 17.137 19.000 0.029 0.000 1.031 74 A HN 1.714 nan 8.150 nan 0.000 0.503 75 G N -0.766 108.064 108.800 0.051 0.000 2.525 75 G HA2 0.704 4.665 3.960 0.000 0.000 0.287 75 G HA3 0.704 4.665 3.960 0.000 0.000 0.287 75 G C 0.020 174.971 174.900 0.085 0.000 1.350 75 G CA -0.235 44.899 45.100 0.057 0.000 1.039 75 G HN 1.551 nan 8.290 nan 0.000 0.513 76 R N -2.086 118.470 120.500 0.093 0.000 2.707 76 R HA 0.661 5.001 4.340 0.000 0.000 0.272 76 R C -1.597 174.797 176.300 0.156 0.000 1.011 76 R CA -0.746 55.438 56.100 0.141 0.000 0.893 76 R CB 1.457 31.831 30.300 0.124 0.000 1.233 76 R HN 0.385 nan 8.270 nan 0.000 0.464 77 T N 2.554 117.249 114.554 0.235 0.000 2.841 77 T HA 0.564 4.914 4.350 0.000 0.000 0.283 77 T C -0.448 174.446 174.700 0.323 0.000 1.000 77 T CA -0.588 61.663 62.100 0.253 0.000 0.977 77 T CB 1.000 69.936 68.868 0.114 0.000 0.979 77 T HN 0.408 nan 8.240 nan 0.000 0.446 78 I N 3.117 123.866 120.570 0.299 0.000 2.466 78 I HA 0.371 4.542 4.170 0.000 0.000 0.289 78 I C -0.620 175.678 176.117 0.303 0.000 1.026 78 I CA -0.838 60.618 61.300 0.261 0.000 1.078 78 I CB 1.985 40.092 38.000 0.179 0.000 1.249 78 I HN 0.361 nan 8.210 nan 0.000 0.429 79 L N 6.886 128.232 121.223 0.206 0.000 2.352 79 L HA 0.337 4.677 4.340 0.000 0.000 0.272 79 L C -0.464 176.545 176.870 0.231 0.000 1.109 79 L CA -0.552 54.398 54.840 0.182 0.000 0.952 79 L CB 0.518 42.447 42.059 -0.216 0.000 1.314 79 L HN 0.398 nan 8.230 nan 0.000 0.427 80 L N 4.586 126.001 121.223 0.320 0.000 2.319 80 L HA 0.267 4.607 4.340 0.000 0.000 0.280 80 L C 0.568 177.602 176.870 0.274 0.000 1.099 80 L CA 0.420 55.401 54.840 0.236 0.000 0.828 80 L CB 0.135 42.305 42.059 0.186 0.000 1.150 80 L HN 0.508 nan 8.230 nan 0.000 0.442 81 N N 2.540 121.354 118.700 0.191 0.000 2.725 81 N HA -0.154 4.586 4.740 0.000 0.000 0.251 81 N C -2.422 173.218 175.510 0.218 0.000 1.031 81 N CA 0.638 53.793 53.050 0.174 0.000 0.720 81 N CB -1.487 37.091 38.487 0.152 0.000 0.930 81 N HN 0.454 nan 8.380 nan 0.000 0.543 82 P HA 0.062 nan 4.420 nan 0.000 0.271 82 P C 0.417 177.790 177.300 0.122 0.000 1.216 82 P CA -0.018 63.188 63.100 0.176 0.000 0.776 82 P CB 0.723 32.482 31.700 0.098 0.000 0.881 83 S N 3.034 118.802 115.700 0.113 0.000 2.608 83 S HA 0.193 4.663 4.470 0.000 0.000 0.261 83 S C -1.572 173.056 174.600 0.047 0.000 1.314 83 S CA -0.846 57.404 58.200 0.083 0.000 0.992 83 S CB -0.478 62.776 63.200 0.091 0.000 0.935 83 S HN 0.278 nan 8.310 nan 0.000 0.564 84 P HA -0.051 nan 4.420 nan 0.000 0.215 84 P C 1.504 178.807 177.300 0.006 0.000 1.153 84 P CA 1.449 64.565 63.100 0.027 0.000 0.853 84 P CB -0.456 31.261 31.700 0.029 0.000 0.788 85 T N -0.623 113.935 114.554 0.007 0.000 2.708 85 T HA -0.096 4.254 4.350 0.000 0.000 0.266 85 T C 1.854 176.496 174.700 -0.096 0.000 1.037 85 T CA 1.396 63.487 62.100 -0.016 0.000 1.146 85 T CB -0.951 67.937 68.868 0.034 0.000 0.865 85 T HN -0.101 nan 8.240 nan 0.000 0.435 86 V N 1.170 121.015 119.914 -0.114 0.000 2.453 86 V HA -0.056 4.064 4.120 0.000 0.000 0.247 86 V C 2.564 178.519 176.094 -0.233 0.000 1.048 86 V CA 1.428 63.568 62.300 -0.268 0.000 1.049 86 V CB -0.578 31.096 31.823 -0.247 0.000 0.672 86 V HN 0.339 nan 8.190 nan 0.000 0.457 87 R N 0.706 121.171 120.500 -0.057 0.000 2.105 87 R HA -0.243 4.097 4.340 0.000 0.000 0.239 87 R C 2.346 178.660 176.300 0.024 0.000 1.135 87 R CA 2.118 58.240 56.100 0.037 0.000 0.967 87 R CB -0.245 30.084 30.300 0.049 0.000 0.861 87 R HN 0.504 nan 8.270 nan 0.000 0.442 88 K N -0.113 120.272 120.400 -0.024 0.000 2.097 88 K HA -0.084 4.236 4.320 0.000 0.000 0.205 88 K C 1.776 178.366 176.600 -0.018 0.000 1.050 88 K CA 1.384 57.666 56.287 -0.008 0.000 0.938 88 K CB 0.128 32.608 32.500 -0.033 0.000 0.718 88 K HN 0.072 nan 8.250 nan 0.000 0.442 89 V N 0.827 120.658 119.914 -0.138 0.000 2.270 89 V HA -0.206 3.914 4.120 0.000 0.000 0.245 89 V C 2.026 178.061 176.094 -0.098 0.000 1.043 89 V CA 1.816 64.000 62.300 -0.193 0.000 1.014 89 V CB -0.578 30.992 31.823 -0.421 0.000 0.645 89 V HN 0.289 nan 8.190 nan 0.000 0.447 90 F N -0.085 119.801 119.950 -0.107 0.000 2.126 90 F HA -0.291 4.236 4.527 0.001 0.000 0.299 90 F C 2.726 178.516 175.800 -0.017 0.000 1.096 90 F CA 1.788 59.727 58.000 -0.102 0.000 1.255 90 F CB -0.260 38.636 39.000 -0.172 0.000 0.997 90 F HN 0.166 nan 8.300 nan 0.000 0.479 91 Q N 0.406 120.320 119.800 0.191 0.000 2.050 91 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 91 Q C 1.978 178.061 176.000 0.137 0.000 0.980 91 Q CA 1.817 57.704 55.803 0.140 0.000 0.840 91 Q CB -0.752 28.053 28.738 0.111 0.000 0.898 91 Q HN 0.471 nan 8.270 nan 0.000 0.424 92 F N -0.341 119.616 119.950 0.011 0.000 2.216 92 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 92 F C 1.744 177.547 175.800 0.005 0.000 1.085 92 F CA 1.361 59.359 58.000 -0.002 0.000 1.326 92 F CB 0.059 39.042 39.000 -0.028 0.000 1.027 92 F HN 0.000 nan 8.300 nan 0.000 0.497 93 S N -0.362 115.386 115.700 0.080 0.000 2.593 93 S HA 0.218 4.688 4.470 0.000 0.000 0.217 93 S C 1.382 175.982 174.600 -0.000 0.000 0.966 93 S CA 0.632 58.842 58.200 0.016 0.000 0.914 93 S CB -0.167 63.081 63.200 0.079 0.000 0.776 93 S HN 0.735 nan 8.310 nan 0.000 0.523 94 G N 1.042 109.854 108.800 0.020 0.000 2.157 94 G HA2 -0.208 3.753 3.960 0.000 0.000 0.239 94 G HA3 -0.208 3.753 3.960 0.000 0.000 0.239 94 G C 0.477 175.483 174.900 0.176 0.000 0.982 94 G CA 0.125 45.260 45.100 0.059 0.000 0.650 94 G HN 0.500 nan 8.290 nan 0.000 0.527 95 L N 0.931 122.258 121.223 0.174 0.000 2.628 95 L HA 0.306 4.647 4.340 0.000 0.000 0.229 95 L C 2.675 179.700 176.870 0.257 0.000 1.137 95 L CA 0.565 55.545 54.840 0.233 0.000 0.909 95 L CB -0.113 41.925 42.059 -0.035 0.000 1.137 95 L HN 0.269 nan 8.230 nan 0.000 0.470 96 G N 1.868 110.773 108.800 0.175 0.000 2.505 96 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 96 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 96 G C -0.690 174.246 174.900 0.062 0.000 1.145 96 G CA 0.755 45.916 45.100 0.102 0.000 0.761 96 G HN 0.313 nan 8.290 nan 0.000 0.571 97 P HA -0.051 nan 4.420 nan 0.000 0.225 97 P C 1.003 178.134 177.300 -0.282 0.000 1.148 97 P CA 0.726 63.687 63.100 -0.232 0.000 0.779 97 P CB -0.017 31.373 31.700 -0.517 0.000 0.780 98 W N -1.674 119.575 121.300 -0.084 0.000 3.278 98 W HA 0.279 4.939 4.660 0.001 0.000 0.308 98 W C 0.500 176.964 176.519 -0.090 0.000 1.253 98 W CA -0.123 57.170 57.345 -0.086 0.000 1.759 98 W CB -0.214 29.173 29.460 -0.122 0.000 1.093 98 W HN 0.001 nan 8.180 nan 0.000 0.648 99 M N 1.178 120.824 119.600 0.078 0.000 2.217 99 M HA 0.231 4.711 4.480 0.000 0.000 0.354 99 M C -0.039 176.289 176.300 0.047 0.000 1.225 99 M CA 0.867 56.191 55.300 0.039 0.000 1.137 99 M CB 1.277 33.890 32.600 0.021 0.000 1.576 99 M HN -0.232 nan 8.290 nan 0.000 0.461 100 M N 2.495 122.136 119.600 0.069 0.000 2.446 100 M HA 0.360 4.840 4.480 0.000 0.000 0.294 100 M C -1.950 174.393 176.300 0.073 0.000 1.158 100 M CA -0.580 54.757 55.300 0.061 0.000 0.899 100 M CB 2.238 34.879 32.600 0.069 0.000 1.687 100 M HN 0.524 nan 8.290 nan 0.000 0.455 101 D N 4.078 124.512 120.400 0.057 0.000 2.453 101 D HA 0.728 5.369 4.640 0.000 0.000 0.238 101 D C -1.129 175.201 176.300 0.051 0.000 1.088 101 D CA 0.226 54.262 54.000 0.061 0.000 0.854 101 D CB 1.727 42.558 40.800 0.052 0.000 1.076 101 D HN 0.788 nan 8.370 nan 0.000 0.533 102 A N 1.494 124.348 122.820 0.057 0.000 2.515 102 A HA 0.597 4.917 4.320 0.000 0.000 0.292 102 A C -0.070 177.544 177.584 0.049 0.000 1.065 102 A CA -0.849 51.216 52.037 0.046 0.000 0.641 102 A CB 0.865 19.890 19.000 0.041 0.000 1.306 102 A HN 0.328 nan 8.150 nan 0.000 0.441 103 T N -1.676 112.901 114.554 0.038 0.000 2.828 103 T HA 0.387 4.737 4.350 0.000 0.000 0.290 103 T C 0.905 175.626 174.700 0.037 0.000 1.019 103 T CA 0.645 62.767 62.100 0.036 0.000 1.031 103 T CB 1.056 69.939 68.868 0.026 0.000 1.001 103 T HN 0.711 nan 8.240 nan 0.000 0.531 104 E N 0.150 120.370 120.200 0.033 0.000 2.085 104 E HA -0.223 4.127 4.350 0.000 0.000 0.194 104 E C 2.035 178.647 176.600 0.020 0.000 0.994 104 E CA 1.530 57.947 56.400 0.028 0.000 0.801 104 E CB -0.051 29.661 29.700 0.020 0.000 0.743 104 E HN 0.912 nan 8.360 nan 0.000 0.453 105 E N 0.250 120.460 120.200 0.015 0.000 2.051 105 E HA -0.241 4.109 4.350 0.000 0.000 0.192 105 E C 1.839 178.448 176.600 0.014 0.000 0.991 105 E CA 1.394 57.800 56.400 0.011 0.000 0.799 105 E CB 0.048 29.753 29.700 0.009 0.000 0.748 105 E HN 0.253 nan 8.360 nan 0.000 0.449 106 E N 0.800 121.011 120.200 0.018 0.000 2.049 106 E HA -0.258 4.092 4.350 0.000 0.000 0.198 106 E C 2.160 178.774 176.600 0.022 0.000 1.007 106 E CA 1.265 57.676 56.400 0.019 0.000 0.809 106 E CB -0.600 29.113 29.700 0.021 0.000 0.749 106 E HN 0.406 nan 8.360 nan 0.000 0.450 107 A N 1.694 124.531 122.820 0.029 0.000 1.883 107 A HA -0.178 4.142 4.320 0.000 0.000 0.217 107 A C 2.418 180.017 177.584 0.026 0.000 1.186 107 A CA 1.560 53.617 52.037 0.034 0.000 0.624 107 A CB -0.805 18.223 19.000 0.047 0.000 0.822 107 A HN 0.202 nan 8.150 nan 0.000 0.444 108 I N -0.356 120.225 120.570 0.019 0.000 2.226 108 I HA -0.232 3.938 4.170 0.000 0.000 0.245 108 I C 1.920 178.043 176.117 0.011 0.000 1.100 108 I CA 1.502 62.809 61.300 0.012 0.000 1.374 108 I CB -0.532 37.471 38.000 0.006 0.000 1.057 108 I HN 0.229 nan 8.210 nan 0.000 0.413 109 D N 0.799 121.205 120.400 0.011 0.000 2.117 109 D HA -0.144 4.496 4.640 0.000 0.000 0.197 109 D C 2.356 178.662 176.300 0.010 0.000 0.987 109 D CA 1.118 55.123 54.000 0.009 0.000 0.829 109 D CB -0.203 40.602 40.800 0.008 0.000 0.961 109 D HN 0.242 nan 8.370 nan 0.000 0.460 110 R N 0.282 120.791 120.500 0.014 0.000 2.083 110 R HA -0.083 4.257 4.340 0.000 0.000 0.237 110 R C 2.390 178.699 176.300 0.015 0.000 1.137 110 R CA 0.789 56.897 56.100 0.014 0.000 0.951 110 R CB -0.607 29.704 30.300 0.018 0.000 0.851 110 R HN 0.126 nan 8.270 nan 0.000 0.434 111 V N 1.130 121.055 119.914 0.019 0.000 2.332 111 V HA -0.240 3.880 4.120 0.000 0.000 0.248 111 V C 2.085 178.187 176.094 0.013 0.000 1.055 111 V CA 1.753 64.064 62.300 0.019 0.000 1.038 111 V CB -0.449 31.386 31.823 0.021 0.000 0.651 111 V HN 0.324 nan 8.190 nan 0.000 0.450 112 R N -0.092 120.413 120.500 0.009 0.000 2.313 112 R HA 0.195 4.535 4.340 0.000 0.000 0.199 112 R C 1.544 177.847 176.300 0.005 0.000 0.958 112 R CA 0.626 56.730 56.100 0.006 0.000 1.047 112 R CB -0.052 30.250 30.300 0.004 0.000 0.955 112 R HN 0.601 nan 8.270 nan 0.000 0.481 113 G N 2.047 110.851 108.800 0.006 0.000 2.221 113 G HA2 -0.283 3.677 3.960 0.000 0.000 0.265 113 G HA3 -0.283 3.677 3.960 0.000 0.000 0.265 113 G C 0.152 175.054 174.900 0.003 0.000 1.041 113 G CA -0.071 45.032 45.100 0.005 0.000 0.807 113 G HN 0.270 nan 8.290 nan 0.000 0.502 114 I N -0.001 120.572 120.570 0.004 0.000 2.588 114 I HA 0.315 4.485 4.170 0.000 0.000 0.283 114 I C 0.698 176.816 176.117 0.003 0.000 1.119 114 I CA -0.193 61.108 61.300 0.003 0.000 1.419 114 I CB 1.151 39.153 38.000 0.003 0.000 1.394 114 I HN -0.056 nan 8.210 nan 0.000 0.562 115 V N 6.127 126.042 119.914 0.002 0.000 2.604 115 V HA 0.417 4.537 4.120 0.000 0.000 0.305 115 V C -0.436 175.659 176.094 0.001 0.000 1.043 115 V CA -0.798 61.503 62.300 0.002 0.000 0.888 115 V CB 1.803 33.627 31.823 0.001 0.000 0.995 115 V HN 0.805 nan 8.190 nan 0.000 0.429 116 N N 0.000 118.701 118.700 0.002 0.000 1.763 116 N HA 0.000 4.740 4.740 0.000 0.000 0.220 116 N CA 0.000 53.051 53.050 0.001 0.000 0.885 116 N CB 0.000 38.488 38.487 0.002 0.000 1.341 116 N HN 0.000 nan 8.380 nan 0.000 0.667