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 2q1m_1_A DATA FIRST_RESID 57 DATA SEQUENCE PcMAKFGPLP SKWQMASSEP PcVNKVSDWK LEILQNGLYL IYGQVAPNAN DATA SEQUENCE YNDVAPFEVR LYKNKDMIQT LTNKSKIQNV GGTYELHVGD TIDLIFNSEH DATA SEQUENCE QVLKNNTYWG IILLAN 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 57 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P C 0.000 177.315 177.300 0.026 0.000 1.155 57 P CA 0.000 63.108 63.100 0.014 0.000 0.800 57 P CB 0.000 31.711 31.700 0.018 0.000 0.726 58 c N 3.663 122.285 118.600 0.036 0.000 2.281 58 c HA 0.914 5.484 4.570 -0.000 0.000 0.323 58 c C -0.315 173.837 174.090 0.103 0.000 1.270 58 c CA -0.218 56.147 56.329 0.061 0.000 1.559 58 c CB -0.927 41.623 42.510 0.066 0.000 2.239 58 c HN 0.622 nan 8.230 nan 0.000 0.488 59 M N 5.163 124.826 119.600 0.104 0.000 2.578 59 M HA 0.876 5.356 4.480 -0.000 0.000 0.276 59 M C -1.193 175.179 176.300 0.120 0.000 1.245 59 M CA -0.494 54.895 55.300 0.148 0.000 0.871 59 M CB 1.844 34.542 32.600 0.164 0.000 1.722 59 M HN 0.643 nan 8.290 nan 0.000 0.473 60 A N 1.533 124.442 122.820 0.149 0.000 2.574 60 A HA 0.872 5.192 4.320 -0.000 0.000 0.297 60 A C -1.767 175.918 177.584 0.168 0.000 1.062 60 A CA -0.705 51.411 52.037 0.131 0.000 0.686 60 A CB 2.303 21.306 19.000 0.006 0.000 1.285 60 A HN 0.875 nan 8.150 nan 0.000 0.403 61 K N 1.387 121.894 120.400 0.179 0.000 2.535 61 K HA 0.536 4.856 4.320 -0.000 0.000 0.251 61 K C -2.188 174.230 176.600 -0.302 0.000 0.942 61 K CA -0.450 55.801 56.287 -0.060 0.000 0.798 61 K CB 1.628 34.118 32.500 -0.017 0.000 1.267 61 K HN 0.643 nan 8.250 nan 0.000 0.434 62 F N 3.464 122.788 119.950 -1.043 0.000 2.415 62 F HA 0.501 5.027 4.527 -0.001 0.000 0.348 62 F C 0.552 175.829 175.800 -0.872 0.000 1.119 62 F CA 1.204 58.352 58.000 -1.419 0.000 1.069 62 F CB 1.229 38.765 39.000 -2.439 0.000 1.124 62 F HN 0.878 nan 8.300 nan 0.000 0.472 63 G N 5.780 113.871 108.800 -1.183 0.000 2.750 63 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.228 63 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.228 63 G C -3.051 171.673 174.900 -0.292 0.000 1.367 63 G CA -0.748 43.971 45.100 -0.635 0.000 0.871 63 G HN 0.592 nan 8.290 nan 0.000 0.560 64 P HA 0.459 nan 4.420 nan 0.000 0.277 64 P C 0.781 178.007 177.300 -0.123 0.000 1.271 64 P CA -0.673 62.428 63.100 0.002 0.000 0.795 64 P CB 0.418 32.214 31.700 0.160 0.000 1.101 65 L N 1.465 122.650 121.223 -0.062 0.000 2.605 65 L HA -0.084 4.256 4.340 -0.000 0.000 0.296 65 L C -0.653 176.174 176.870 -0.071 0.000 1.255 65 L CA -0.581 54.214 54.840 -0.075 0.000 0.879 65 L CB -0.407 41.647 42.059 -0.008 0.000 1.124 65 L HN 0.404 nan 8.230 nan 0.000 0.507 66 P HA -0.018 nan 4.420 nan 0.000 0.236 66 P C 0.249 177.441 177.300 -0.180 0.000 1.177 66 P CA 0.268 63.306 63.100 -0.103 0.000 0.773 66 P CB 0.254 31.908 31.700 -0.076 0.000 0.878 67 S N 0.260 115.813 115.700 -0.245 0.000 2.572 67 S HA 0.152 4.622 4.470 -0.000 0.000 0.279 67 S C 0.815 175.025 174.600 -0.651 0.000 1.341 67 S CA -0.202 57.781 58.200 -0.361 0.000 1.043 67 S CB 1.208 64.203 63.200 -0.342 0.000 0.887 67 S HN 0.070 nan 8.310 nan 0.000 0.516 68 K N 0.398 120.370 120.400 -0.712 0.000 3.862 68 K HA 0.242 4.562 4.320 -0.000 0.000 0.243 68 K C -0.409 175.442 176.600 -1.248 0.000 1.020 68 K CA -0.567 54.945 56.287 -1.292 0.000 1.799 68 K CB 0.103 32.272 32.500 -0.553 0.000 2.987 68 K HN 0.534 nan 8.250 nan 0.000 0.818 69 W N 2.683 123.683 121.300 -0.500 0.000 2.356 69 W HA 0.114 4.776 4.660 0.002 0.000 0.311 69 W C -0.229 176.160 176.519 -0.216 0.000 1.328 69 W CA -0.103 57.103 57.345 -0.233 0.000 1.251 69 W CB 0.637 30.079 29.460 -0.029 0.000 1.280 69 W HN 0.255 nan 8.180 nan 0.000 0.524 70 Q N 3.434 123.303 119.800 0.115 0.000 2.342 70 Q HA 0.665 5.005 4.340 -0.000 0.000 0.267 70 Q C -0.343 175.716 176.000 0.097 0.000 1.038 70 Q CA -0.752 55.078 55.803 0.045 0.000 0.832 70 Q CB 2.739 31.452 28.738 -0.041 0.000 1.323 70 Q HN 0.409 nan 8.270 nan 0.000 0.448 71 M N 1.109 120.736 119.600 0.046 0.000 2.550 71 M HA 0.822 5.302 4.480 -0.000 0.000 0.292 71 M C -1.795 174.516 176.300 0.018 0.000 1.221 71 M CA -0.768 54.548 55.300 0.027 0.000 0.873 71 M CB 2.538 35.131 32.600 -0.012 0.000 1.727 71 M HN 0.790 nan 8.290 nan 0.000 0.459 72 A N 2.106 124.940 122.820 0.023 0.000 2.466 72 A HA 0.743 5.063 4.320 -0.000 0.000 0.284 72 A C -0.931 176.667 177.584 0.023 0.000 1.049 72 A CA -0.398 51.650 52.037 0.018 0.000 0.760 72 A CB 1.199 20.212 19.000 0.021 0.000 1.274 72 A HN 0.866 nan 8.150 nan 0.000 0.412 73 S N 0.679 116.387 115.700 0.014 0.000 2.688 73 S HA 0.870 5.340 4.470 -0.000 0.000 0.275 73 S C 0.073 174.679 174.600 0.009 0.000 1.175 73 S CA 0.046 58.255 58.200 0.016 0.000 0.818 73 S CB 0.898 64.111 63.200 0.021 0.000 1.157 73 S HN 1.908 nan 8.310 nan 0.000 0.482 74 S N 0.050 115.755 115.700 0.009 0.000 2.671 74 S HA 0.628 5.098 4.470 -0.000 0.000 0.272 74 S C -0.607 173.996 174.600 0.005 0.000 1.174 74 S CA -0.685 57.519 58.200 0.006 0.000 1.004 74 S CB -0.210 62.992 63.200 0.005 0.000 1.077 74 S HN 0.771 nan 8.310 nan 0.000 0.553 75 E N 2.044 122.246 120.200 0.003 0.000 2.174 75 E HA 0.478 4.828 4.350 -0.000 0.000 0.282 75 E C -2.102 174.501 176.600 0.005 0.000 0.992 75 E CA -1.577 54.825 56.400 0.003 0.000 0.803 75 E CB 0.348 30.049 29.700 0.001 0.000 1.090 75 E HN 0.519 nan 8.360 nan 0.000 0.396 76 P HA 0.283 nan 4.420 nan 0.000 0.277 76 P C -2.680 174.626 177.300 0.010 0.000 1.240 76 P CA -1.678 61.426 63.100 0.007 0.000 0.798 76 P CB 0.455 32.160 31.700 0.009 0.000 0.979 77 P HA 0.031 nan 4.420 nan 0.000 0.274 77 P C 0.907 178.221 177.300 0.024 0.000 1.237 77 P CA -0.402 62.702 63.100 0.008 0.000 0.793 77 P CB 0.727 32.420 31.700 -0.011 0.000 0.977 78 c N 1.007 119.637 118.600 0.049 0.000 2.563 78 c HA 0.333 4.903 4.570 -0.000 0.000 0.268 78 c C 0.889 175.027 174.090 0.079 0.000 1.365 78 c CA 0.073 56.464 56.329 0.102 0.000 1.754 78 c CB -1.258 41.358 42.510 0.177 0.000 1.932 78 c HN 0.482 nan 8.230 nan 0.000 0.536 79 V N -1.535 118.385 119.914 0.011 0.000 3.159 79 V HA 0.617 4.737 4.120 -0.000 0.000 0.308 79 V C -1.376 174.644 176.094 -0.123 0.000 1.190 79 V CA -0.692 61.566 62.300 -0.069 0.000 1.037 79 V CB 1.603 33.363 31.823 -0.104 0.000 1.060 79 V HN 0.478 nan 8.190 nan 0.000 0.437 80 N N 0.822 119.413 118.700 -0.182 0.000 2.287 80 N HA 0.402 5.142 4.740 -0.000 0.000 0.289 80 N C -1.181 174.120 175.510 -0.348 0.000 1.066 80 N CA -0.705 52.211 53.050 -0.223 0.000 0.841 80 N CB 2.631 41.037 38.487 -0.135 0.000 1.599 80 N HN 0.950 nan 8.380 nan 0.000 0.476 81 K N 1.176 121.282 120.400 -0.489 0.000 2.412 81 K HA 0.148 4.468 4.320 -0.000 0.000 0.281 81 K C 0.528 176.960 176.600 -0.280 0.000 1.027 81 K CA -0.487 55.381 56.287 -0.697 0.000 0.989 81 K CB 0.959 32.913 32.500 -0.911 0.000 0.935 81 K HN 0.186 nan 8.250 nan 0.000 0.475 82 V N 0.824 120.646 119.914 -0.155 0.000 2.436 82 V HA 0.010 4.130 4.120 -0.000 0.000 0.240 82 V C 0.385 176.520 176.094 0.069 0.000 1.040 82 V CA 1.457 63.745 62.300 -0.020 0.000 1.052 82 V CB -0.162 31.665 31.823 0.007 0.000 0.707 82 V HN 1.056 nan 8.190 nan 0.000 0.469 83 S N -2.014 113.797 115.700 0.186 0.000 2.636 83 S HA 0.303 4.773 4.470 -0.000 0.000 0.266 83 S C -1.837 172.955 174.600 0.320 0.000 1.147 83 S CA -0.941 57.395 58.200 0.226 0.000 0.815 83 S CB 1.148 64.426 63.200 0.130 0.000 1.119 83 S HN 0.126 nan 8.310 nan 0.000 0.470 84 D N 0.616 121.113 120.400 0.162 0.000 2.662 84 D HA 0.087 4.727 4.640 -0.000 0.000 0.233 84 D C -0.026 176.001 176.300 -0.456 0.000 1.129 84 D CA 1.693 55.523 54.000 -0.283 0.000 0.851 84 D CB -0.577 40.197 40.800 -0.044 0.000 1.152 84 D HN 0.703 nan 8.370 nan 0.000 0.507 85 W N -0.458 119.986 121.300 -1.427 0.000 2.303 85 W HA -0.271 4.387 4.660 -0.003 0.000 0.267 85 W C 0.754 177.411 176.519 0.231 0.000 1.054 85 W CA 0.503 57.426 57.345 -0.702 0.000 0.501 85 W CB -1.534 27.664 29.460 -0.437 0.000 2.076 85 W HN 0.340 nan 8.180 nan 0.000 1.317 86 K N 0.746 121.517 120.400 0.618 0.000 2.427 86 K HA 0.684 5.004 4.320 -0.000 0.000 0.252 86 K C -1.361 175.515 176.600 0.460 0.000 0.931 86 K CA -0.957 55.659 56.287 0.549 0.000 0.793 86 K CB 1.591 34.243 32.500 0.252 0.000 1.211 86 K HN -0.064 nan 8.250 nan 0.000 0.426 87 L N 2.030 123.437 121.223 0.305 0.000 2.393 87 L HA 0.484 4.824 4.340 -0.000 0.000 0.260 87 L C -1.253 175.599 176.870 -0.030 0.000 1.002 87 L CA -0.312 54.494 54.840 -0.057 0.000 0.818 87 L CB 2.094 44.111 42.059 -0.069 0.000 1.369 87 L HN 0.786 nan 8.230 nan 0.000 0.412 88 E N 3.128 123.257 120.200 -0.118 0.000 2.195 88 E HA 0.419 4.769 4.350 -0.000 0.000 0.271 88 E C -1.320 175.216 176.600 -0.106 0.000 0.923 88 E CA -0.834 55.515 56.400 -0.085 0.000 0.790 88 E CB 1.407 31.063 29.700 -0.073 0.000 1.155 88 E HN 0.456 nan 8.360 nan 0.000 0.402 89 I N 5.683 126.192 120.570 -0.101 0.000 2.371 89 I HA 0.086 4.256 4.170 -0.000 0.000 0.290 89 I C 0.909 177.001 176.117 -0.042 0.000 1.028 89 I CA 0.057 61.284 61.300 -0.121 0.000 1.345 89 I CB 0.987 38.868 38.000 -0.197 0.000 1.407 89 I HN 0.771 nan 8.210 nan 0.000 0.501 90 L N 4.724 125.943 121.223 -0.007 0.000 2.672 90 L HA 0.225 4.565 4.340 -0.000 0.000 0.236 90 L C 0.424 177.327 176.870 0.056 0.000 1.092 90 L CA 0.259 55.110 54.840 0.018 0.000 0.887 90 L CB 0.244 42.306 42.059 0.004 0.000 1.168 90 L HN 0.606 nan 8.230 nan 0.000 0.502 91 Q N 0.247 120.111 119.800 0.106 0.000 2.356 91 Q HA 0.321 4.661 4.340 -0.000 0.000 0.270 91 Q C -0.879 175.234 176.000 0.189 0.000 1.058 91 Q CA -0.827 55.056 55.803 0.134 0.000 0.802 91 Q CB 2.109 30.924 28.738 0.128 0.000 1.303 91 Q HN 0.037 nan 8.270 nan 0.000 0.444 92 N N 0.903 119.691 118.700 0.146 0.000 2.454 92 N HA 0.393 5.133 4.740 -0.000 0.000 0.254 92 N C -0.047 175.536 175.510 0.122 0.000 1.228 92 N CA 0.769 53.902 53.050 0.138 0.000 0.900 92 N CB 1.042 39.627 38.487 0.164 0.000 1.089 92 N HN 0.838 nan 8.380 nan 0.000 0.449 93 G N -0.260 108.610 108.800 0.117 0.000 2.315 93 G HA2 0.253 4.213 3.960 -0.000 0.000 0.294 93 G HA3 0.253 4.213 3.960 -0.000 0.000 0.294 93 G C -1.969 172.923 174.900 -0.014 0.000 1.300 93 G CA -0.827 44.261 45.100 -0.020 0.000 0.843 93 G HN 0.442 nan 8.290 nan 0.000 0.527 94 L N 0.770 121.893 121.223 -0.167 0.000 2.265 94 L HA 0.814 5.154 4.340 -0.000 0.000 0.289 94 L C -1.287 175.482 176.870 -0.168 0.000 1.033 94 L CA -0.962 53.844 54.840 -0.057 0.000 0.814 94 L CB 0.194 42.228 42.059 -0.040 0.000 1.203 94 L HN 0.494 nan 8.230 nan 0.000 0.423 95 Y N 4.435 124.788 120.300 0.088 0.000 2.509 95 Y HA 0.632 5.182 4.550 -0.000 0.000 0.341 95 Y C -0.638 175.369 175.900 0.179 0.000 1.038 95 Y CA -0.879 57.302 58.100 0.135 0.000 1.089 95 Y CB 1.878 40.430 38.460 0.153 0.000 1.241 95 Y HN 0.439 nan 8.280 nan 0.000 0.468 96 L N 3.507 124.950 121.223 0.367 0.000 2.298 96 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 96 L C -1.028 176.116 176.870 0.457 0.000 1.013 96 L CA -0.401 54.645 54.840 0.345 0.000 0.824 96 L CB 0.545 42.754 42.059 0.251 0.000 1.221 96 L HN 0.495 nan 8.230 nan 0.000 0.418 97 I N 5.807 126.649 120.570 0.453 0.000 2.396 97 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 97 I C -0.645 175.733 176.117 0.434 0.000 0.999 97 I CA -0.570 60.984 61.300 0.423 0.000 1.310 97 I CB 0.960 39.114 38.000 0.258 0.000 1.404 97 I HN 0.648 nan 8.210 nan 0.000 0.496 98 Y N 3.717 124.237 120.300 0.366 0.000 2.677 98 Y HA 0.962 5.512 4.550 -0.000 0.000 0.334 98 Y C -0.145 175.966 175.900 0.352 0.000 1.154 98 Y CA -0.815 57.464 58.100 0.299 0.000 1.070 98 Y CB 1.471 40.089 38.460 0.263 0.000 1.294 98 Y HN 0.776 nan 8.280 nan 0.000 0.475 99 G N 0.621 109.640 108.800 0.366 0.000 2.346 99 G HA2 0.423 4.383 3.960 -0.000 0.000 0.294 99 G HA3 0.423 4.383 3.960 -0.000 0.000 0.294 99 G C -2.289 172.571 174.900 -0.066 0.000 1.294 99 G CA -0.528 44.651 45.100 0.131 0.000 0.962 99 G HN 1.286 nan 8.290 nan 0.000 0.508 100 Q N -1.558 118.001 119.800 -0.403 0.000 2.377 100 Q HA 0.699 5.038 4.340 -0.000 0.000 0.279 100 Q C -1.654 174.256 176.000 -0.149 0.000 1.049 100 Q CA -1.108 54.560 55.803 -0.225 0.000 0.825 100 Q CB 2.532 31.156 28.738 -0.190 0.000 1.401 100 Q HN 0.800 nan 8.270 nan 0.000 0.404 101 V N 1.667 121.567 119.914 -0.024 0.000 2.350 101 V HA 0.632 4.752 4.120 -0.000 0.000 0.276 101 V C -0.267 175.853 176.094 0.045 0.000 1.028 101 V CA -0.379 61.940 62.300 0.032 0.000 0.860 101 V CB 1.040 32.912 31.823 0.081 0.000 0.990 101 V HN 0.847 nan 8.190 nan 0.000 0.453 102 A N 8.527 131.371 122.820 0.040 0.000 2.294 102 A HA 0.731 5.051 4.320 -0.000 0.000 0.316 102 A C -2.592 175.029 177.584 0.062 0.000 1.359 102 A CA -1.572 50.495 52.037 0.049 0.000 0.956 102 A CB 0.219 19.252 19.000 0.055 0.000 1.155 102 A HN 0.593 nan 8.150 nan 0.000 0.544 103 P HA 0.070 nan 4.420 nan 0.000 0.276 103 P C -0.295 177.040 177.300 0.057 0.000 1.235 103 P CA -0.480 62.688 63.100 0.113 0.000 0.772 103 P CB 0.546 32.189 31.700 -0.095 0.000 0.871 104 N N 2.680 121.439 118.700 0.099 0.000 2.434 104 N HA 0.003 4.742 4.740 -0.000 0.000 0.268 104 N C 1.241 176.809 175.510 0.096 0.000 1.256 104 N CA 0.240 53.349 53.050 0.098 0.000 0.914 104 N CB 0.451 39.020 38.487 0.136 0.000 1.088 104 N HN 0.354 nan 8.380 nan 0.000 0.478 105 A N 4.357 127.209 122.820 0.054 0.000 1.898 105 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 105 A C 1.271 178.887 177.584 0.054 0.000 1.181 105 A CA 1.410 53.464 52.037 0.029 0.000 0.620 105 A CB -0.577 18.430 19.000 0.011 0.000 0.819 105 A HN 0.924 nan 8.150 nan 0.000 0.442 106 N N -1.523 117.216 118.700 0.066 0.000 2.484 106 N HA 0.046 4.786 4.740 -0.000 0.000 0.245 106 N C -0.293 175.269 175.510 0.086 0.000 1.184 106 N CA -0.464 52.617 53.050 0.052 0.000 0.884 106 N CB -0.181 38.320 38.487 0.023 0.000 1.182 106 N HN 0.532 nan 8.380 nan 0.000 0.493 107 Y N 1.819 122.136 120.300 0.028 0.000 2.531 107 Y HA 0.104 4.653 4.550 -0.002 0.000 0.347 107 Y C -0.423 175.506 175.900 0.048 0.000 1.024 107 Y CA -0.400 57.735 58.100 0.059 0.000 1.306 107 Y CB 0.360 38.895 38.460 0.125 0.000 1.149 107 Y HN 0.187 nan 8.280 nan 0.000 0.527 108 N N 4.841 123.227 118.700 -0.523 0.000 2.733 108 N HA 0.209 4.949 4.740 -0.000 0.000 0.271 108 N C -2.048 173.161 175.510 -0.502 0.000 1.720 108 N CA -0.427 52.335 53.050 -0.480 0.000 0.803 108 N CB 0.317 38.681 38.487 -0.205 0.000 1.208 108 N HN 0.559 nan 8.380 nan 0.000 0.498 109 D N -0.521 119.370 120.400 -0.849 0.000 2.553 109 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 109 D C 1.294 177.468 176.300 -0.209 0.000 1.062 109 D CA -0.609 53.176 54.000 -0.358 0.000 1.085 109 D CB 1.676 42.418 40.800 -0.096 0.000 1.350 109 D HN -0.018 nan 8.370 nan 0.000 0.575 110 V N -0.202 119.695 119.914 -0.029 0.000 2.591 110 V HA 0.031 4.151 4.120 -0.000 0.000 0.249 110 V C 1.217 177.367 176.094 0.094 0.000 1.053 110 V CA 0.779 63.090 62.300 0.019 0.000 1.068 110 V CB -0.861 30.974 31.823 0.020 0.000 0.689 110 V HN 0.609 nan 8.190 nan 0.000 0.462 111 A N 3.035 125.954 122.820 0.165 0.000 2.548 111 A HA 0.306 4.626 4.320 -0.000 0.000 0.247 111 A C -1.686 176.053 177.584 0.257 0.000 1.067 111 A CA -0.698 51.451 52.037 0.188 0.000 0.757 111 A CB -0.682 18.428 19.000 0.184 0.000 0.996 111 A HN 0.353 nan 8.150 nan 0.000 0.504 112 P HA 0.028 nan 4.420 nan 0.000 0.269 112 P C -0.395 177.007 177.300 0.170 0.000 1.217 112 P CA 0.029 63.239 63.100 0.183 0.000 0.783 112 P CB 0.312 32.076 31.700 0.107 0.000 0.898 113 F N 1.754 121.749 119.950 0.075 0.000 2.472 113 F HA 0.272 4.798 4.527 -0.002 0.000 0.364 113 F C 0.573 176.355 175.800 -0.030 0.000 1.090 113 F CA 0.512 58.499 58.000 -0.020 0.000 1.188 113 F CB 0.343 39.340 39.000 -0.005 0.000 1.105 113 F HN 0.330 nan 8.300 nan 0.000 0.536 114 E N 4.509 124.377 120.200 -0.553 0.000 2.422 114 E HA 0.429 4.779 4.350 -0.000 0.000 0.289 114 E C -2.080 174.240 176.600 -0.466 0.000 0.985 114 E CA -0.676 55.509 56.400 -0.357 0.000 0.812 114 E CB 1.917 31.530 29.700 -0.144 0.000 1.226 114 E HN 0.413 nan 8.360 nan 0.000 0.419 115 V N 3.932 123.638 119.914 -0.347 0.000 2.540 115 V HA 0.607 4.727 4.120 -0.000 0.000 0.302 115 V C -0.408 175.538 176.094 -0.246 0.000 1.035 115 V CA -0.665 61.468 62.300 -0.278 0.000 0.873 115 V CB 1.869 33.582 31.823 -0.182 0.000 0.992 115 V HN 0.589 nan 8.190 nan 0.000 0.428 116 R N 3.241 123.565 120.500 -0.293 0.000 2.561 116 R HA 0.639 4.979 4.340 -0.000 0.000 0.297 116 R C -1.504 174.566 176.300 -0.383 0.000 0.969 116 R CA -0.883 55.017 56.100 -0.332 0.000 0.879 116 R CB 2.352 32.462 30.300 -0.317 0.000 1.178 116 R HN 0.508 nan 8.270 nan 0.000 0.445 117 L N 3.261 124.217 121.223 -0.445 0.000 2.295 117 L HA 0.419 4.759 4.340 -0.000 0.000 0.285 117 L C -1.454 175.093 176.870 -0.540 0.000 1.035 117 L CA -0.318 54.258 54.840 -0.441 0.000 0.806 117 L CB 0.679 42.493 42.059 -0.407 0.000 1.214 117 L HN 0.467 nan 8.230 nan 0.000 0.426 118 Y N 3.975 124.080 120.300 -0.325 0.000 2.377 118 Y HA 0.453 5.003 4.550 -0.001 0.000 0.339 118 Y C -0.074 175.661 175.900 -0.275 0.000 1.011 118 Y CA -0.462 57.486 58.100 -0.253 0.000 1.093 118 Y CB 1.628 39.966 38.460 -0.203 0.000 1.201 118 Y HN 0.469 nan 8.280 nan 0.000 0.455 119 K N 4.430 124.769 120.400 -0.101 0.000 2.367 119 K HA 0.309 4.629 4.320 -0.000 0.000 0.263 119 K C -0.236 176.351 176.600 -0.021 0.000 1.000 119 K CA -0.214 56.000 56.287 -0.122 0.000 0.891 119 K CB 0.224 32.611 32.500 -0.188 0.000 1.117 119 K HN 0.912 nan 8.250 nan 0.000 0.443 120 N N 3.009 121.697 118.700 -0.019 0.000 1.293 120 N HA -0.277 4.463 4.740 -0.000 0.000 0.140 120 N C 0.156 175.678 175.510 0.020 0.000 0.753 120 N CA 1.747 54.793 53.050 -0.007 0.000 0.979 120 N CB -0.665 37.819 38.487 -0.004 0.000 1.228 120 N HN 0.687 nan 8.380 nan 0.000 0.509 121 K N 1.323 121.741 120.400 0.029 0.000 2.393 121 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 121 K C -0.630 176.087 176.600 0.194 0.000 1.026 121 K CA 0.317 56.629 56.287 0.042 0.000 1.064 121 K CB 0.172 32.671 32.500 -0.001 0.000 0.833 121 K HN 0.341 nan 8.250 nan 0.000 0.521 122 D N 1.584 122.079 120.400 0.159 0.000 2.198 122 D HA 0.034 4.674 4.640 -0.000 0.000 0.245 122 D C -0.114 176.156 176.300 -0.049 0.000 1.079 122 D CA -0.190 53.859 54.000 0.083 0.000 0.854 122 D CB 1.193 42.000 40.800 0.012 0.000 1.148 122 D HN -0.003 nan 8.370 nan 0.000 0.456 123 M N 3.468 122.898 119.600 -0.282 0.000 2.252 123 M HA 0.027 4.507 4.480 -0.000 0.000 0.348 123 M C 0.510 176.618 176.300 -0.320 0.000 1.334 123 M CA 0.391 55.314 55.300 -0.628 0.000 1.071 123 M CB 0.363 32.606 32.600 -0.596 0.000 1.763 123 M HN 0.516 nan 8.290 nan 0.000 0.452 124 I N 1.127 121.501 120.570 -0.327 0.000 4.187 124 I HA 0.323 4.493 4.170 -0.000 0.000 0.326 124 I C 0.229 176.270 176.117 -0.126 0.000 1.302 124 I CA -0.196 61.003 61.300 -0.168 0.000 1.196 124 I CB 0.332 38.230 38.000 -0.169 0.000 1.095 124 I HN 0.731 nan 8.210 nan 0.000 0.411 125 Q N 1.213 120.884 119.800 -0.215 0.000 2.309 125 Q HA 0.449 4.789 4.340 -0.000 0.000 0.273 125 Q C -1.476 174.402 176.000 -0.203 0.000 1.040 125 Q CA -0.421 55.288 55.803 -0.156 0.000 0.834 125 Q CB 2.828 31.499 28.738 -0.112 0.000 1.345 125 Q HN 0.177 nan 8.270 nan 0.000 0.414 126 T N 3.818 118.289 114.554 -0.139 0.000 2.792 126 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 126 T C -0.769 173.894 174.700 -0.062 0.000 0.990 126 T CA -0.459 61.566 62.100 -0.125 0.000 0.960 126 T CB 0.500 69.306 68.868 -0.104 0.000 0.939 126 T HN 0.395 nan 8.240 nan 0.000 0.439 127 L N 2.845 124.039 121.223 -0.048 0.000 2.298 127 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 127 L C 0.804 177.753 176.870 0.131 0.000 1.013 127 L CA -0.549 54.314 54.840 0.037 0.000 0.824 127 L CB 1.628 43.716 42.059 0.048 0.000 1.221 127 L HN 0.682 nan 8.230 nan 0.000 0.418 128 T N -0.124 114.534 114.554 0.174 0.000 3.003 128 T HA 0.075 4.425 4.350 -0.000 0.000 0.261 128 T C 0.628 175.473 174.700 0.241 0.000 1.003 128 T CA -0.029 62.214 62.100 0.239 0.000 0.917 128 T CB -0.031 68.902 68.868 0.108 0.000 1.084 128 T HN 0.341 nan 8.240 nan 0.000 0.522 129 N N 2.298 121.072 118.700 0.123 0.000 2.420 129 N HA 0.118 4.858 4.740 -0.000 0.000 0.249 129 N C 0.675 175.899 175.510 -0.478 0.000 1.033 129 N CA 0.024 53.015 53.050 -0.099 0.000 0.944 129 N CB 1.069 39.533 38.487 -0.040 0.000 1.113 129 N HN 0.326 nan 8.380 nan 0.000 0.502 130 K N 0.814 120.795 120.400 -0.697 0.000 2.459 130 K HA -0.010 4.310 4.320 -0.000 0.000 0.193 130 K C 1.544 177.844 176.600 -0.500 0.000 1.030 130 K CA 0.476 56.120 56.287 -1.072 0.000 1.026 130 K CB 0.272 32.355 32.500 -0.696 0.000 0.809 130 K HN 0.452 nan 8.250 nan 0.000 0.504 131 S N 0.635 116.162 115.700 -0.288 0.000 2.527 131 S HA 0.098 4.568 4.470 -0.000 0.000 0.225 131 S C 0.674 175.215 174.600 -0.099 0.000 1.046 131 S CA -0.244 57.865 58.200 -0.151 0.000 0.929 131 S CB 0.006 63.146 63.200 -0.100 0.000 0.851 131 S HN -0.016 nan 8.310 nan 0.000 0.565 132 K N 1.192 121.544 120.400 -0.080 0.000 2.144 132 K HA 0.466 4.786 4.320 -0.000 0.000 0.270 132 K C -0.534 176.057 176.600 -0.015 0.000 1.005 132 K CA -0.415 55.851 56.287 -0.035 0.000 0.932 132 K CB 0.874 33.361 32.500 -0.021 0.000 1.021 132 K HN 0.315 nan 8.250 nan 0.000 0.462 133 I N 3.341 123.915 120.570 0.007 0.000 2.668 133 I HA -0.108 4.061 4.170 -0.000 0.000 0.285 133 I C 0.012 176.145 176.117 0.027 0.000 1.168 133 I CA 0.566 61.881 61.300 0.024 0.000 1.424 133 I CB 0.300 38.320 38.000 0.033 0.000 1.377 133 I HN 0.442 nan 8.210 nan 0.000 0.560 134 Q N 5.082 124.902 119.800 0.033 0.000 2.353 134 Q HA 0.369 4.709 4.340 -0.000 0.000 0.268 134 Q C -0.827 175.192 176.000 0.032 0.000 1.045 134 Q CA -0.941 54.884 55.803 0.036 0.000 0.811 134 Q CB 1.814 30.581 28.738 0.048 0.000 1.305 134 Q HN 0.459 nan 8.270 nan 0.000 0.447 135 N N 0.773 119.498 118.700 0.042 0.000 2.492 135 N HA 0.223 4.963 4.740 -0.000 0.000 0.260 135 N C -0.967 174.574 175.510 0.051 0.000 1.215 135 N CA -0.201 52.883 53.050 0.057 0.000 0.923 135 N CB 1.118 39.653 38.487 0.081 0.000 1.092 135 N HN 0.436 nan 8.380 nan 0.000 0.448 136 V N -0.301 119.651 119.914 0.063 0.000 2.581 136 V HA 0.965 5.085 4.120 -0.000 0.000 0.303 136 V C 0.656 176.811 176.094 0.102 0.000 1.041 136 V CA 0.540 62.867 62.300 0.045 0.000 0.907 136 V CB 0.701 32.520 31.823 -0.006 0.000 0.994 136 V HN 0.923 nan 8.190 nan 0.000 0.442 137 G N 2.841 111.699 108.800 0.096 0.000 2.416 137 G HA2 0.507 4.467 3.960 -0.000 0.000 0.203 137 G HA3 0.507 4.467 3.960 -0.000 0.000 0.203 137 G C 0.328 175.394 174.900 0.277 0.000 1.227 137 G CA -0.114 45.113 45.100 0.211 0.000 1.041 137 G HN 2.779 nan 8.290 nan 0.000 0.546 138 G N -3.006 105.987 108.800 0.322 0.000 2.356 138 G HA2 0.612 4.572 3.960 -0.000 0.000 0.266 138 G HA3 0.612 4.572 3.960 -0.000 0.000 0.266 138 G C -0.717 174.177 174.900 -0.010 0.000 1.312 138 G CA 0.785 45.920 45.100 0.057 0.000 0.922 138 G HN 1.750 nan 8.290 nan 0.000 0.480 139 T N 0.653 115.004 114.554 -0.338 0.000 2.794 139 T HA 0.692 5.042 4.350 -0.000 0.000 0.280 139 T C -1.487 172.949 174.700 -0.439 0.000 0.987 139 T CA 0.066 62.058 62.100 -0.180 0.000 0.993 139 T CB 1.041 69.856 68.868 -0.088 0.000 0.939 139 T HN 0.455 nan 8.240 nan 0.000 0.449 140 Y N 0.670 121.025 120.300 0.092 0.000 2.396 140 Y HA 0.328 4.878 4.550 -0.000 0.000 0.332 140 Y C 0.182 176.141 175.900 0.098 0.000 1.034 140 Y CA -1.079 57.063 58.100 0.070 0.000 1.057 140 Y CB 1.548 40.034 38.460 0.043 0.000 1.220 140 Y HN 0.601 nan 8.280 nan 0.000 0.440 141 E N 4.648 124.954 120.200 0.177 0.000 2.257 141 E HA 0.420 4.770 4.350 -0.000 0.000 0.278 141 E C -1.393 175.193 176.600 -0.022 0.000 1.049 141 E CA -0.045 56.406 56.400 0.085 0.000 0.876 141 E CB 0.559 30.281 29.700 0.036 0.000 1.035 141 E HN 0.630 nan 8.360 nan 0.000 0.419 142 L N 4.373 125.555 121.223 -0.068 0.000 2.341 142 L HA 0.489 4.829 4.340 -0.000 0.000 0.267 142 L C -0.101 176.516 176.870 -0.421 0.000 1.009 142 L CA -1.070 53.649 54.840 -0.203 0.000 0.819 142 L CB 1.927 43.877 42.059 -0.181 0.000 1.323 142 L HN 0.569 nan 8.230 nan 0.000 0.425 143 H N 0.125 119.227 119.070 0.052 0.000 2.670 143 H HA 0.347 4.903 4.556 -0.000 0.000 0.361 143 H C -0.689 174.651 175.328 0.021 0.000 1.169 143 H CA -0.828 55.250 56.048 0.051 0.000 1.198 143 H CB 2.367 32.152 29.762 0.039 0.000 1.700 143 H HN 0.173 nan 8.280 nan 0.000 0.542 144 V N 1.412 121.422 119.914 0.160 0.000 2.584 144 V HA 0.086 4.206 4.120 -0.000 0.000 0.303 144 V C 1.437 177.565 176.094 0.057 0.000 1.035 144 V CA 1.848 64.197 62.300 0.082 0.000 1.172 144 V CB 0.154 32.020 31.823 0.072 0.000 0.896 144 V HN 1.205 nan 8.190 nan 0.000 0.486 145 G N 3.794 112.606 108.800 0.021 0.000 2.254 145 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.225 145 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.225 145 G C -0.029 174.869 174.900 -0.003 0.000 1.003 145 G CA -0.014 45.090 45.100 0.007 0.000 0.622 145 G HN 0.678 nan 8.290 nan 0.000 0.507 146 D N 2.101 122.501 120.400 0.001 0.000 2.472 146 D HA 0.453 5.093 4.640 -0.000 0.000 0.237 146 D C 1.125 177.397 176.300 -0.047 0.000 1.141 146 D CA 1.441 55.428 54.000 -0.021 0.000 0.875 146 D CB 1.029 41.809 40.800 -0.034 0.000 1.192 146 D HN 0.602 nan 8.370 nan 0.000 0.450 147 T N -0.990 113.538 114.554 -0.044 0.000 2.918 147 T HA 0.702 5.052 4.350 -0.000 0.000 0.286 147 T C -0.062 174.603 174.700 -0.060 0.000 1.026 147 T CA -0.996 61.081 62.100 -0.037 0.000 1.031 147 T CB 1.288 70.144 68.868 -0.020 0.000 1.046 147 T HN 0.130 nan 8.240 nan 0.000 0.479 148 I N 1.734 122.288 120.570 -0.027 0.000 2.545 148 I HA 0.610 4.780 4.170 -0.000 0.000 0.292 148 I C -0.905 175.207 176.117 -0.009 0.000 1.040 148 I CA -0.504 60.718 61.300 -0.130 0.000 1.068 148 I CB 1.836 39.685 38.000 -0.252 0.000 1.251 148 I HN 0.805 nan 8.210 nan 0.000 0.424 149 D N 4.531 124.855 120.400 -0.127 0.000 2.859 149 D HA 0.516 5.156 4.640 -0.000 0.000 0.223 149 D C -1.755 174.430 176.300 -0.191 0.000 1.218 149 D CA -0.336 53.656 54.000 -0.014 0.000 0.850 149 D CB 2.533 43.325 40.800 -0.012 0.000 1.656 149 D HN 0.270 nan 8.370 nan 0.000 0.484 150 L N 4.204 125.317 121.223 -0.185 0.000 2.298 150 L HA 0.580 4.920 4.340 -0.000 0.000 0.284 150 L C -1.378 174.998 176.870 -0.824 0.000 1.013 150 L CA -0.466 54.090 54.840 -0.472 0.000 0.824 150 L CB 1.051 42.856 42.059 -0.424 0.000 1.221 150 L HN 0.340 nan 8.230 nan 0.000 0.418 151 I N 5.462 125.575 120.570 -0.762 0.000 2.436 151 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 151 I C -0.807 174.830 176.117 -0.800 0.000 1.010 151 I CA -0.354 60.508 61.300 -0.730 0.000 1.098 151 I CB 1.487 39.330 38.000 -0.262 0.000 1.266 151 I HN 0.360 nan 8.210 nan 0.000 0.434 152 F N 4.341 124.089 119.950 -0.337 0.000 2.421 152 F HA 0.431 4.960 4.527 0.004 0.000 0.337 152 F C 1.578 177.201 175.800 -0.296 0.000 1.105 152 F CA -0.770 57.006 58.000 -0.374 0.000 1.049 152 F CB 0.395 39.139 39.000 -0.426 0.000 1.139 152 F HN 0.332 nan 8.300 nan 0.000 0.479 153 N N 0.381 118.985 118.700 -0.161 0.000 2.272 153 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 153 N C 0.095 175.548 175.510 -0.095 0.000 1.014 153 N CA 0.871 53.840 53.050 -0.135 0.000 0.870 153 N CB 0.117 38.511 38.487 -0.155 0.000 0.975 153 N HN 0.507 nan 8.380 nan 0.000 0.433 154 S N -0.933 114.685 115.700 -0.137 0.000 2.543 154 S HA 0.215 4.685 4.470 -0.000 0.000 0.271 154 S C 0.112 174.597 174.600 -0.193 0.000 1.148 154 S CA -0.682 57.455 58.200 -0.105 0.000 0.914 154 S CB 1.067 64.267 63.200 -0.001 0.000 1.096 154 S HN -0.064 nan 8.310 nan 0.000 0.471 155 E N 2.511 122.561 120.200 -0.251 0.000 2.401 155 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 155 E C 0.552 176.918 176.600 -0.389 0.000 1.023 155 E CA 1.269 57.458 56.400 -0.352 0.000 0.859 155 E CB -0.259 29.245 29.700 -0.327 0.000 0.780 155 E HN 0.807 nan 8.360 nan 0.000 0.523 156 H N -0.325 118.694 119.070 -0.086 0.000 2.551 156 H HA 0.171 4.731 4.556 0.006 0.000 0.271 156 H C 1.481 176.761 175.328 -0.081 0.000 0.984 156 H CA -0.089 55.950 56.048 -0.016 0.000 1.164 156 H CB 0.370 30.213 29.762 0.136 0.000 1.437 156 H HN 0.103 nan 8.280 nan 0.000 0.550 157 Q N 0.414 120.043 119.800 -0.286 0.000 2.500 157 Q HA 0.030 4.370 4.340 -0.000 0.000 0.213 157 Q C -0.051 175.904 176.000 -0.073 0.000 0.974 157 Q CA 0.479 55.999 55.803 -0.470 0.000 0.918 157 Q CB 0.765 29.053 28.738 -0.749 0.000 0.980 157 Q HN 0.171 nan 8.270 nan 0.000 0.505 158 V N 0.492 120.316 119.914 -0.150 0.000 3.049 158 V HA 0.314 4.434 4.120 -0.000 0.000 0.309 158 V C -1.485 174.547 176.094 -0.103 0.000 1.148 158 V CA -0.838 61.367 62.300 -0.159 0.000 0.990 158 V CB 2.283 33.821 31.823 -0.475 0.000 1.039 158 V HN 0.075 nan 8.190 nan 0.000 0.430 159 L N 5.325 126.527 121.223 -0.035 0.000 2.270 159 L HA 0.489 4.829 4.340 -0.000 0.000 0.286 159 L C 1.105 177.996 176.870 0.036 0.000 1.059 159 L CA -0.266 54.582 54.840 0.014 0.000 0.839 159 L CB 0.881 42.966 42.059 0.043 0.000 1.221 159 L HN 0.626 nan 8.230 nan 0.000 0.431 160 K N 1.544 121.970 120.400 0.043 0.000 2.504 160 K HA -0.064 4.256 4.320 -0.000 0.000 0.195 160 K C 1.303 177.992 176.600 0.149 0.000 1.036 160 K CA 0.454 56.816 56.287 0.126 0.000 0.984 160 K CB 0.065 32.654 32.500 0.148 0.000 0.788 160 K HN 0.641 nan 8.250 nan 0.000 0.488 161 N N -0.089 118.674 118.700 0.105 0.000 2.412 161 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 161 N C 0.429 176.014 175.510 0.126 0.000 1.101 161 N CA 0.720 53.824 53.050 0.090 0.000 0.881 161 N CB -0.036 38.488 38.487 0.060 0.000 0.969 161 N HN 0.137 nan 8.380 nan 0.000 0.459 162 N N -1.027 117.771 118.700 0.164 0.000 2.301 162 N HA 0.096 4.836 4.740 -0.000 0.000 0.247 162 N C -1.188 174.465 175.510 0.238 0.000 1.347 162 N CA -0.045 53.134 53.050 0.216 0.000 0.844 162 N CB 0.712 39.284 38.487 0.142 0.000 1.332 162 N HN -0.055 nan 8.380 nan 0.000 0.494 163 T N 0.863 115.591 114.554 0.289 0.000 2.848 163 T HA 0.483 4.833 4.350 -0.000 0.000 0.285 163 T C -1.354 173.680 174.700 0.557 0.000 0.995 163 T CA -0.264 61.995 62.100 0.265 0.000 0.970 163 T CB 1.031 70.001 68.868 0.169 0.000 0.976 163 T HN 0.256 nan 8.240 nan 0.000 0.441 164 Y N -0.043 120.531 120.300 0.457 0.000 2.677 164 Y HA 0.794 5.343 4.550 -0.001 0.000 0.334 164 Y C -2.110 174.062 175.900 0.453 0.000 1.196 164 Y CA -1.891 56.452 58.100 0.405 0.000 1.059 164 Y CB 1.013 39.550 38.460 0.128 0.000 1.315 164 Y HN 0.820 nan 8.280 nan 0.000 0.455 165 W N 1.174 122.669 121.300 0.325 0.000 3.213 165 W HA 0.860 5.519 4.660 -0.001 0.000 0.318 165 W C -1.359 175.117 176.519 -0.072 0.000 1.248 165 W CA -1.197 56.184 57.345 0.061 0.000 1.187 165 W CB 1.536 31.043 29.460 0.077 0.000 1.403 165 W HN 1.148 nan 8.180 nan 0.000 0.556 166 G N 1.166 109.763 108.800 -0.339 0.000 2.788 166 G HA2 0.784 4.744 3.960 -0.000 0.000 0.293 166 G HA3 0.784 4.744 3.960 -0.000 0.000 0.293 166 G C -2.330 172.534 174.900 -0.061 0.000 1.392 166 G CA -1.017 43.797 45.100 -0.476 0.000 0.810 166 G HN 0.814 nan 8.290 nan 0.000 0.508 167 I N -0.538 120.186 120.570 0.257 0.000 2.841 167 I HA 0.695 4.865 4.170 -0.000 0.000 0.298 167 I C -1.847 174.546 176.117 0.460 0.000 1.304 167 I CA -1.057 60.516 61.300 0.455 0.000 1.019 167 I CB 2.276 40.545 38.000 0.449 0.000 1.282 167 I HN 0.594 nan 8.210 nan 0.000 0.432 168 I N 7.173 128.017 120.570 0.456 0.000 2.619 168 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 168 I C -1.534 174.723 176.117 0.234 0.000 1.100 168 I CA -0.787 60.699 61.300 0.309 0.000 1.043 168 I CB 1.956 40.090 38.000 0.223 0.000 1.239 168 I HN 0.531 nan 8.210 nan 0.000 0.420 169 L N 7.698 128.964 121.223 0.070 0.000 2.418 169 L HA 0.199 4.538 4.340 -0.000 0.000 0.274 169 L C 0.235 177.000 176.870 -0.175 0.000 1.135 169 L CA 0.163 54.826 54.840 -0.295 0.000 0.870 169 L CB 1.046 42.953 42.059 -0.254 0.000 1.154 169 L HN 0.829 nan 8.230 nan 0.000 0.462 170 L N 5.303 126.403 121.223 -0.206 0.000 2.253 170 L HA 0.335 4.675 4.340 -0.000 0.000 0.205 170 L C 0.572 177.380 176.870 -0.103 0.000 1.078 170 L CA 0.325 55.106 54.840 -0.097 0.000 0.805 170 L CB -0.015 42.015 42.059 -0.048 0.000 0.963 170 L HN 0.743 nan 8.230 nan 0.000 0.459 171 A N -1.019 121.711 122.820 -0.151 0.000 2.583 171 A HA 0.496 4.816 4.320 -0.000 0.000 0.292 171 A C -1.384 176.127 177.584 -0.121 0.000 1.045 171 A CA -0.803 51.172 52.037 -0.104 0.000 0.672 171 A CB 0.890 19.854 19.000 -0.060 0.000 1.283 171 A HN -0.006 nan 8.150 nan 0.000 0.419 172 N N 0.000 118.657 118.700 -0.072 0.000 1.763 172 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 172 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 172 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667