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 2bch_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYMQAMKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDM MNc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.748 177.584 0.273 0.000 1.274 1 A CA 0.000 52.125 52.037 0.147 0.000 0.836 1 A CB 0.000 19.064 19.000 0.107 0.000 0.831 2 L N -0.848 120.586 121.223 0.351 0.000 2.013 2 L HA -0.219 4.136 4.340 0.024 0.000 0.212 2 L C 2.307 179.382 176.870 0.342 0.000 1.073 2 L CA 2.690 57.766 54.840 0.394 0.000 0.753 2 L CB -0.288 41.970 42.059 0.331 0.000 0.890 2 L HN 0.921 nan 8.230 nan 0.000 0.432 3 W N 0.876 122.248 121.300 0.120 0.000 2.342 3 W HA -0.275 4.396 4.660 0.017 0.000 0.297 3 W C 2.537 179.116 176.519 0.100 0.000 1.213 3 W CA 1.760 59.158 57.345 0.089 0.000 1.251 3 W CB -0.033 29.460 29.460 0.055 0.000 1.136 3 W HN 0.131 nan 8.180 nan 0.000 0.526 4 Q N -1.159 118.796 119.800 0.258 0.000 2.096 4 Q HA -0.133 4.221 4.340 0.024 0.000 0.197 4 Q C 2.131 178.131 176.000 -0.000 0.000 0.964 4 Q CA 1.624 57.465 55.803 0.064 0.000 0.838 4 Q CB -0.896 27.698 28.738 -0.241 0.000 0.906 4 Q HN 0.292 nan 8.270 nan 0.000 0.444 5 F N 1.891 121.831 119.950 -0.018 0.000 2.134 5 F HA -0.180 4.358 4.527 0.018 0.000 0.299 5 F C 1.841 177.591 175.800 -0.082 0.000 1.097 5 F CA 1.302 59.288 58.000 -0.024 0.000 1.264 5 F CB -0.648 38.422 39.000 0.117 0.000 1.001 5 F HN 0.193 nan 8.300 nan 0.000 0.479 6 N N 0.240 118.923 118.700 -0.028 0.000 2.061 6 N HA -0.183 4.571 4.740 0.024 0.000 0.193 6 N C 2.142 177.556 175.510 -0.160 0.000 1.030 6 N CA 1.616 54.579 53.050 -0.145 0.000 0.856 6 N CB -0.664 37.772 38.487 -0.085 0.000 1.023 6 N HN 0.409 nan 8.380 nan 0.000 0.424 7 G N 1.008 109.704 108.800 -0.174 0.000 2.422 7 G HA2 -0.188 3.786 3.960 0.024 0.000 0.218 7 G HA3 -0.188 3.786 3.960 0.024 0.000 0.218 7 G C 1.663 176.554 174.900 -0.015 0.000 1.146 7 G CA 0.451 45.491 45.100 -0.100 0.000 0.769 7 G HN 0.288 nan 8.290 nan 0.000 0.547 8 M N -0.086 119.444 119.600 -0.117 0.000 2.117 8 M HA 0.029 4.524 4.480 0.024 0.000 0.262 8 M C 2.537 178.770 176.300 -0.112 0.000 1.065 8 M CA 1.223 56.448 55.300 -0.125 0.000 1.114 8 M CB -0.342 32.144 32.600 -0.189 0.000 1.361 8 M HN 0.215 nan 8.290 nan 0.000 0.408 9 I N -0.150 120.302 120.570 -0.197 0.000 2.252 9 I HA -0.278 3.907 4.170 0.024 0.000 0.245 9 I C 2.342 178.404 176.117 -0.093 0.000 1.102 9 I CA 1.245 62.414 61.300 -0.219 0.000 1.385 9 I CB -0.451 37.333 38.000 -0.361 0.000 1.064 9 I HN 0.232 nan 8.210 nan 0.000 0.414 10 K N 0.017 120.376 120.400 -0.067 0.000 2.147 10 K HA -0.213 4.122 4.320 0.024 0.000 0.205 10 K C 2.313 178.904 176.600 -0.015 0.000 1.049 10 K CA 1.458 57.727 56.287 -0.029 0.000 0.936 10 K CB -0.467 32.010 32.500 -0.039 0.000 0.722 10 K HN 0.440 nan 8.250 nan 0.000 0.446 11 c N 1.734 120.331 118.600 -0.004 0.000 2.413 11 c HA -0.116 4.468 4.570 0.024 0.000 0.276 11 c C 2.283 176.375 174.090 0.003 0.000 1.236 11 c CA 1.095 57.434 56.329 0.018 0.000 1.735 11 c CB -0.386 42.163 42.510 0.064 0.000 2.031 11 c HN 0.330 nan 8.230 nan 0.000 0.474 12 K N 0.267 120.658 120.400 -0.015 0.000 2.243 12 K HA 0.270 4.605 4.320 0.024 0.000 0.201 12 K C 0.593 177.192 176.600 -0.000 0.000 1.051 12 K CA 0.911 57.189 56.287 -0.015 0.000 0.970 12 K CB -0.056 32.418 32.500 -0.042 0.000 0.755 12 K HN 0.551 nan 8.250 nan 0.000 0.465 13 I N 1.858 122.431 120.570 0.006 0.000 2.782 13 I HA 0.149 4.334 4.170 0.024 0.000 0.279 13 I C -2.160 173.966 176.117 0.016 0.000 1.247 13 I CA -1.612 59.705 61.300 0.029 0.000 1.062 13 I CB 1.895 39.946 38.000 0.085 0.000 1.421 13 I HN -0.245 nan 8.210 nan 0.000 0.558 14 P HA -0.096 nan 4.420 nan 0.000 0.226 14 P C 1.450 178.743 177.300 -0.011 0.000 1.153 14 P CA 0.965 64.062 63.100 -0.004 0.000 0.777 14 P CB 0.190 31.887 31.700 -0.005 0.000 0.794 15 S N -2.069 113.622 115.700 -0.014 0.000 2.527 15 S HA 0.042 4.527 4.470 0.024 0.000 0.222 15 S C 1.000 175.576 174.600 -0.040 0.000 0.985 15 S CA -0.187 57.995 58.200 -0.030 0.000 0.921 15 S CB -0.940 62.236 63.200 -0.041 0.000 0.772 15 S HN 0.175 nan 8.310 nan 0.000 0.529 16 S N 1.222 116.909 115.700 -0.022 0.000 2.616 16 S HA 0.452 4.936 4.470 0.024 0.000 0.277 16 S C -0.463 174.127 174.600 -0.016 0.000 1.234 16 S CA -0.710 57.474 58.200 -0.026 0.000 1.028 16 S CB 0.866 64.107 63.200 0.069 0.000 0.988 16 S HN 0.156 nan 8.310 nan 0.000 0.522 17 E N 2.228 122.408 120.200 -0.033 0.000 2.103 17 E HA 0.270 4.635 4.350 0.024 0.000 0.254 17 E C -1.977 174.632 176.600 0.015 0.000 0.940 17 E CA -2.304 54.087 56.400 -0.014 0.000 0.771 17 E CB 1.195 30.881 29.700 -0.023 0.000 1.153 17 E HN 0.458 nan 8.360 nan 0.000 0.428 18 P HA -0.105 nan 4.420 nan 0.000 0.218 18 P C 1.240 178.624 177.300 0.140 0.000 1.148 18 P CA 0.878 64.099 63.100 0.201 0.000 0.822 18 P CB 0.304 32.049 31.700 0.075 0.000 0.784 19 L N -2.261 118.999 121.223 0.061 0.000 2.465 19 L HA -0.076 4.278 4.340 0.024 0.000 0.224 19 L C 2.048 178.950 176.870 0.054 0.000 1.145 19 L CA 0.774 55.653 54.840 0.065 0.000 0.834 19 L CB -0.474 41.621 42.059 0.060 0.000 0.944 19 L HN 0.041 nan 8.230 nan 0.000 0.451 20 L N -1.291 119.947 121.223 0.024 0.000 2.262 20 L HA 0.016 4.371 4.340 0.024 0.000 0.197 20 L C 2.006 178.852 176.870 -0.039 0.000 1.073 20 L CA 0.444 55.283 54.840 -0.002 0.000 0.800 20 L CB -0.233 41.814 42.059 -0.020 0.000 0.987 20 L HN 0.085 nan 8.230 nan 0.000 0.470 21 D N 0.096 120.418 120.400 -0.130 0.000 2.178 21 D HA -0.127 4.527 4.640 0.024 0.000 0.202 21 D C 1.504 177.539 176.300 -0.442 0.000 0.974 21 D CA 1.626 55.416 54.000 -0.350 0.000 0.841 21 D CB 0.090 40.498 40.800 -0.653 0.000 0.953 21 D HN 0.260 nan 8.370 nan 0.000 0.478 22 F N -0.290 119.648 119.950 -0.020 0.000 2.639 22 F HA 0.206 4.746 4.527 0.020 0.000 0.302 22 F C 0.691 176.477 175.800 -0.024 0.000 1.097 22 F CA -0.726 57.204 58.000 -0.117 0.000 1.294 22 F CB 0.180 39.015 39.000 -0.274 0.000 1.027 22 F HN -0.297 nan 8.300 nan 0.000 0.550 23 N N 0.918 119.695 118.700 0.128 0.000 2.473 23 N HA 0.169 4.924 4.740 0.024 0.000 0.291 23 N C 0.003 175.580 175.510 0.111 0.000 1.083 23 N CA -0.067 53.055 53.050 0.121 0.000 0.951 23 N CB 0.479 39.021 38.487 0.091 0.000 1.164 23 N HN 0.017 nan 8.380 nan 0.000 0.480 24 N N 1.614 120.376 118.700 0.103 0.000 2.696 24 N HA -0.284 4.471 4.740 0.024 0.000 0.256 24 N C -1.870 173.697 175.510 0.097 0.000 1.031 24 N CA 0.646 53.740 53.050 0.072 0.000 0.730 24 N CB -1.520 36.991 38.487 0.040 0.000 0.894 24 N HN 0.541 nan 8.380 nan 0.000 0.544 25 Y N 0.276 120.565 120.300 -0.018 0.000 2.376 25 Y HA 0.559 5.122 4.550 0.022 0.000 0.340 25 Y C 1.054 176.931 175.900 -0.038 0.000 0.965 25 Y CA 0.776 58.843 58.100 -0.055 0.000 1.078 25 Y CB 1.214 39.606 38.460 -0.112 0.000 1.193 25 Y HN 0.525 nan 8.280 nan 0.000 0.452 26 G N 2.767 111.380 108.800 -0.311 0.000 2.575 26 G HA2 -0.312 3.662 3.960 0.024 0.000 0.267 26 G HA3 -0.312 3.662 3.960 0.024 0.000 0.267 26 G C 0.600 175.451 174.900 -0.083 0.000 1.264 26 G CA -0.046 44.938 45.100 -0.195 0.000 0.935 26 G HN 0.923 nan 8.290 nan 0.000 0.568 27 c N -1.135 117.442 118.600 -0.038 0.000 2.673 27 c HA 0.427 5.011 4.570 0.024 0.000 0.264 27 c C 1.854 175.742 174.090 -0.338 0.000 1.304 27 c CA 1.298 57.526 56.329 -0.168 0.000 1.727 27 c CB -1.112 41.288 42.510 -0.184 0.000 1.932 27 c HN 0.494 nan 8.230 nan 0.000 0.563 28 Y N -1.751 118.583 120.300 0.056 0.000 2.452 28 Y HA 0.243 4.808 4.550 0.025 0.000 0.262 28 Y C 1.316 177.292 175.900 0.127 0.000 1.089 28 Y CA -0.280 57.873 58.100 0.089 0.000 1.262 28 Y CB -0.066 38.450 38.460 0.093 0.000 1.236 28 Y HN 0.072 nan 8.280 nan 0.000 0.512 29 c N 2.471 121.228 118.600 0.262 0.000 2.383 29 c HA 0.702 5.286 4.570 0.024 0.000 0.350 29 c C 1.042 175.244 174.090 0.185 0.000 1.173 29 c CA 0.187 56.656 56.329 0.233 0.000 1.645 29 c CB -1.335 41.290 42.510 0.193 0.000 2.221 29 c HN 0.738 nan 8.230 nan 0.000 0.528 30 G N 2.746 111.659 108.800 0.189 0.000 2.343 30 G HA2 0.021 3.995 3.960 0.024 0.000 0.465 30 G HA3 0.021 3.995 3.960 0.024 0.000 0.465 30 G C -1.044 173.917 174.900 0.101 0.000 1.282 30 G CA -1.067 44.112 45.100 0.132 0.000 0.996 30 G HN 0.600 nan 8.290 nan 0.000 0.521 31 L N 1.812 123.062 121.223 0.045 0.000 2.534 31 L HA 0.429 4.784 4.340 0.024 0.000 0.271 31 L C 1.444 178.330 176.870 0.026 0.000 1.178 31 L CA 1.788 56.635 54.840 0.013 0.000 0.907 31 L CB -0.397 41.649 42.059 -0.022 0.000 1.164 31 L HN 2.446 nan 8.230 nan 0.000 0.482 32 G N 3.019 111.854 108.800 0.059 0.000 2.660 32 G HA2 0.179 4.154 3.960 0.024 0.000 0.215 32 G HA3 0.179 4.154 3.960 0.024 0.000 0.215 32 G C -0.221 174.677 174.900 -0.002 0.000 1.345 32 G CA -0.461 44.661 45.100 0.037 0.000 0.877 32 G HN 1.349 nan 8.290 nan 0.000 0.549 33 G N -1.905 106.810 108.800 -0.142 0.000 2.046 33 G HA2 0.705 4.679 3.960 0.024 0.000 0.245 33 G HA3 0.705 4.679 3.960 0.024 0.000 0.245 33 G C -0.509 174.045 174.900 -0.578 0.000 1.723 33 G CA 0.951 45.710 45.100 -0.569 0.000 0.909 33 G HN 2.572 nan 8.290 nan 0.000 0.737 34 S N 0.954 116.214 115.700 -0.733 0.000 2.627 34 S HA 1.031 5.516 4.470 0.024 0.000 0.283 34 S C 0.703 175.169 174.600 -0.222 0.000 1.127 34 S CA 0.320 58.343 58.200 -0.296 0.000 0.863 34 S CB 1.893 65.001 63.200 -0.154 0.000 1.121 34 S HN 2.842 nan 8.310 nan 0.000 0.479 35 G N 0.784 109.597 108.800 0.021 0.000 2.642 35 G HA2 -0.051 3.923 3.960 0.024 0.000 0.231 35 G HA3 -0.051 3.923 3.960 0.024 0.000 0.231 35 G C -0.390 174.640 174.900 0.216 0.000 1.338 35 G CA -0.263 44.879 45.100 0.069 0.000 0.883 35 G HN 1.411 nan 8.290 nan 0.000 0.570 36 T N 3.496 118.140 114.554 0.149 0.000 2.767 36 T HA 0.590 4.955 4.350 0.024 0.000 0.288 36 T C -2.202 172.601 174.700 0.172 0.000 0.963 36 T CA -0.471 61.714 62.100 0.142 0.000 1.019 36 T CB 1.643 70.547 68.868 0.059 0.000 0.923 36 T HN 0.524 nan 8.240 nan 0.000 0.468 37 P HA -0.008 nan 4.420 nan 0.000 0.264 37 P C 1.136 178.451 177.300 0.025 0.000 1.183 37 P CA -0.158 63.021 63.100 0.131 0.000 0.763 37 P CB 0.418 32.121 31.700 0.005 0.000 0.807 38 V N -0.521 119.361 119.914 -0.055 0.000 2.951 38 V HA 0.073 4.207 4.120 0.024 0.000 0.255 38 V C 0.423 176.425 176.094 -0.154 0.000 1.088 38 V CA 1.376 63.544 62.300 -0.220 0.000 1.109 38 V CB -0.945 30.518 31.823 -0.600 0.000 0.724 38 V HN 0.606 nan 8.190 nan 0.000 0.471 39 D N -2.674 117.709 120.400 -0.029 0.000 2.779 39 D HA 0.193 4.848 4.640 0.024 0.000 0.331 39 D C 0.049 176.401 176.300 0.088 0.000 1.331 39 D CA -0.242 53.806 54.000 0.081 0.000 0.866 39 D CB 0.309 41.240 40.800 0.219 0.000 1.409 39 D HN -0.144 nan 8.370 nan 0.000 0.486 40 D N -0.591 119.864 120.400 0.092 0.000 2.178 40 D HA -0.051 4.603 4.640 0.024 0.000 0.202 40 D C 1.839 178.190 176.300 0.084 0.000 0.974 40 D CA 0.629 54.673 54.000 0.073 0.000 0.841 40 D CB -0.005 40.835 40.800 0.067 0.000 0.953 40 D HN 0.277 nan 8.370 nan 0.000 0.478 41 L N 1.175 122.453 121.223 0.091 0.000 2.017 41 L HA -0.154 4.201 4.340 0.024 0.000 0.208 41 L C 1.640 178.543 176.870 0.055 0.000 1.073 41 L CA 1.873 56.728 54.840 0.024 0.000 0.745 41 L CB -0.724 41.248 42.059 -0.145 0.000 0.894 41 L HN -0.174 nan 8.230 nan 0.000 0.432 42 D N -0.563 119.932 120.400 0.160 0.000 2.149 42 D HA -0.243 4.411 4.640 0.024 0.000 0.198 42 D C 2.401 178.768 176.300 0.111 0.000 0.990 42 D CA 1.182 55.300 54.000 0.197 0.000 0.839 42 D CB -0.054 40.865 40.800 0.197 0.000 0.948 42 D HN 0.331 nan 8.370 nan 0.000 0.460 43 R N -0.516 120.015 120.500 0.052 0.000 2.096 43 R HA -0.103 4.252 4.340 0.024 0.000 0.235 43 R C 2.328 178.639 176.300 0.019 0.000 1.127 43 R CA 1.419 57.507 56.100 -0.019 0.000 0.968 43 R CB -0.436 29.858 30.300 -0.011 0.000 0.861 43 R HN 0.250 nan 8.270 nan 0.000 0.440 44 c N -0.341 118.321 118.600 0.103 0.000 2.401 44 c HA -0.180 4.405 4.570 0.024 0.000 0.276 44 c C 2.874 177.109 174.090 0.242 0.000 1.233 44 c CA 0.602 57.042 56.329 0.185 0.000 1.753 44 c CB -1.052 41.678 42.510 0.366 0.000 2.029 44 c HN 0.677 nan 8.230 nan 0.000 0.478 45 c N -0.273 118.492 118.600 0.275 0.000 2.440 45 c HA -0.132 4.453 4.570 0.024 0.000 0.278 45 c C 2.788 176.996 174.090 0.197 0.000 1.295 45 c CA 1.128 57.645 56.329 0.313 0.000 1.738 45 c CB -1.552 41.145 42.510 0.311 0.000 1.987 45 c HN 0.699 nan 8.230 nan 0.000 0.492 46 Q N 0.703 120.484 119.800 -0.030 0.000 2.050 46 Q HA -0.202 4.152 4.340 0.024 0.000 0.202 46 Q C 2.036 177.967 176.000 -0.116 0.000 0.980 46 Q CA 2.239 57.840 55.803 -0.336 0.000 0.840 46 Q CB -0.220 28.013 28.738 -0.842 0.000 0.898 46 Q HN 0.614 nan 8.270 nan 0.000 0.424 47 T N 0.366 114.886 114.554 -0.057 0.000 2.746 47 T HA -0.202 4.162 4.350 0.024 0.000 0.267 47 T C 1.572 176.271 174.700 -0.002 0.000 1.039 47 T CA 1.391 63.475 62.100 -0.027 0.000 1.142 47 T CB -0.476 68.383 68.868 -0.015 0.000 0.866 47 T HN 0.467 nan 8.240 nan 0.000 0.444 48 H N 1.124 120.142 119.070 -0.086 0.000 2.353 48 H HA -0.112 4.457 4.556 0.021 0.000 0.300 48 H C 1.689 176.881 175.328 -0.226 0.000 1.090 48 H CA 1.646 57.575 56.048 -0.198 0.000 1.327 48 H CB -0.047 29.599 29.762 -0.194 0.000 1.383 48 H HN 0.243 nan 8.280 nan 0.000 0.508 49 D N 0.386 120.743 120.400 -0.071 0.000 2.123 49 D HA -0.139 4.515 4.640 0.024 0.000 0.196 49 D C 1.973 178.277 176.300 0.006 0.000 0.992 49 D CA 0.774 54.763 54.000 -0.018 0.000 0.833 49 D CB -0.380 40.526 40.800 0.178 0.000 0.954 49 D HN 0.385 nan 8.370 nan 0.000 0.455 50 N N 0.031 118.735 118.700 0.005 0.000 2.166 50 N HA -0.128 4.626 4.740 0.024 0.000 0.186 50 N C 1.914 177.451 175.510 0.045 0.000 1.019 50 N CA 0.469 53.535 53.050 0.026 0.000 0.856 50 N CB -0.818 37.672 38.487 0.006 0.000 0.993 50 N HN 0.232 nan 8.380 nan 0.000 0.426 51 c N 0.400 119.003 118.600 0.005 0.000 2.429 51 c HA -0.105 4.480 4.570 0.024 0.000 0.277 51 c C 2.406 176.635 174.090 0.232 0.000 1.262 51 c CA 0.354 56.734 56.329 0.086 0.000 1.733 51 c CB -1.333 41.142 42.510 -0.058 0.000 2.010 51 c HN 0.358 nan 8.230 nan 0.000 0.483 52 Y N 0.826 121.045 120.300 -0.135 0.000 2.181 52 Y HA -0.090 4.472 4.550 0.019 0.000 0.288 52 Y C 2.525 178.377 175.900 -0.080 0.000 1.146 52 Y CA 1.317 59.333 58.100 -0.142 0.000 1.164 52 Y CB -1.074 37.249 38.460 -0.228 0.000 0.982 52 Y HN 0.356 nan 8.280 nan 0.000 0.515 53 M N -0.738 118.939 119.600 0.128 0.000 2.108 53 M HA -0.260 4.234 4.480 0.024 0.000 0.261 53 M C 2.143 178.446 176.300 0.005 0.000 1.066 53 M CA 1.514 56.850 55.300 0.060 0.000 1.107 53 M CB -0.412 32.222 32.600 0.057 0.000 1.356 53 M HN 0.153 nan 8.290 nan 0.000 0.406 54 Q N 0.204 120.014 119.800 0.017 0.000 2.061 54 Q HA -0.120 4.235 4.340 0.024 0.000 0.204 54 Q C 2.330 178.183 176.000 -0.244 0.000 0.984 54 Q CA 1.992 57.753 55.803 -0.070 0.000 0.846 54 Q CB -0.710 28.045 28.738 0.029 0.000 0.902 54 Q HN 0.600 nan 8.270 nan 0.000 0.421 55 A N 0.450 123.146 122.820 -0.206 0.000 1.917 55 A HA -0.212 4.122 4.320 0.024 0.000 0.219 55 A C 2.038 179.470 177.584 -0.253 0.000 1.182 55 A CA 1.894 53.732 52.037 -0.331 0.000 0.633 55 A CB -0.420 18.506 19.000 -0.124 0.000 0.819 55 A HN 0.279 nan 8.150 nan 0.000 0.448 56 M N -0.362 119.137 119.600 -0.168 0.000 2.476 56 M HA -0.003 4.492 4.480 0.024 0.000 0.262 56 M C 1.344 177.571 176.300 -0.123 0.000 1.079 56 M CA 1.276 56.495 55.300 -0.136 0.000 1.104 56 M CB -0.344 32.168 32.600 -0.147 0.000 1.409 56 M HN 0.389 nan 8.290 nan 0.000 0.467 57 K N -0.803 119.514 120.400 -0.138 0.000 2.404 57 K HA 0.205 4.540 4.320 0.024 0.000 0.194 57 K C -0.016 176.492 176.600 -0.153 0.000 1.023 57 K CA -0.074 56.140 56.287 -0.121 0.000 1.094 57 K CB 0.177 32.616 32.500 -0.101 0.000 0.841 57 K HN 0.237 nan 8.250 nan 0.000 0.523 58 L N 2.159 123.254 121.223 -0.214 0.000 2.410 58 L HA -0.037 4.317 4.340 0.024 0.000 0.273 58 L C 0.802 177.586 176.870 -0.142 0.000 1.152 58 L CA -0.216 54.488 54.840 -0.226 0.000 0.855 58 L CB 0.718 42.588 42.059 -0.315 0.000 1.129 58 L HN 0.123 nan 8.230 nan 0.000 0.463 59 D N 0.449 120.781 120.400 -0.113 0.000 2.221 59 D HA -0.128 4.526 4.640 0.024 0.000 0.204 59 D C 1.429 177.687 176.300 -0.071 0.000 0.982 59 D CA 1.363 55.316 54.000 -0.078 0.000 0.857 59 D CB 0.242 41.006 40.800 -0.061 0.000 0.934 59 D HN 0.477 nan 8.370 nan 0.000 0.475 60 S N -1.187 114.464 115.700 -0.082 0.000 2.572 60 S HA 0.096 4.581 4.470 0.024 0.000 0.228 60 S C 1.504 176.061 174.600 -0.072 0.000 0.963 60 S CA -0.415 57.746 58.200 -0.063 0.000 0.939 60 S CB 0.395 63.566 63.200 -0.049 0.000 0.804 60 S HN 0.295 nan 8.310 nan 0.000 0.480 61 c N 1.402 119.944 118.600 -0.098 0.000 2.689 61 c HA 0.248 4.833 4.570 0.024 0.000 0.336 61 c C 2.288 176.327 174.090 -0.085 0.000 1.304 61 c CA -0.110 56.157 56.329 -0.103 0.000 1.860 61 c CB -0.341 42.076 42.510 -0.155 0.000 2.405 61 c HN 0.548 nan 8.230 nan 0.000 0.557 62 K N 1.496 121.848 120.400 -0.080 0.000 2.362 62 K HA -0.062 4.272 4.320 0.024 0.000 0.200 62 K C 1.623 178.195 176.600 -0.047 0.000 1.046 62 K CA 1.175 57.425 56.287 -0.063 0.000 0.952 62 K CB -0.112 32.353 32.500 -0.059 0.000 0.753 62 K HN 0.538 nan 8.250 nan 0.000 0.466 63 V N -1.277 118.610 119.914 -0.044 0.000 3.623 63 V HA 0.099 4.233 4.120 0.024 0.000 0.271 63 V C 0.970 177.047 176.094 -0.028 0.000 1.248 63 V CA 0.898 63.179 62.300 -0.032 0.000 1.156 63 V CB -0.245 31.561 31.823 -0.028 0.000 0.870 63 V HN 0.216 nan 8.190 nan 0.000 0.453 64 L N 0.128 121.331 121.223 -0.033 0.000 3.410 64 L HA 0.300 4.655 4.340 0.024 0.000 0.309 64 L C 0.940 177.794 176.870 -0.027 0.000 1.254 64 L CA 0.176 55.001 54.840 -0.026 0.000 1.048 64 L CB 1.337 43.382 42.059 -0.024 0.000 1.442 64 L HN 0.266 nan 8.230 nan 0.000 0.615 65 V N -1.123 118.772 119.914 -0.031 0.000 3.525 65 V HA -0.295 3.839 4.120 0.024 0.000 0.200 65 V C 0.498 176.569 176.094 -0.039 0.000 0.451 65 V CA 1.354 63.637 62.300 -0.029 0.000 1.037 65 V CB -1.877 29.938 31.823 -0.014 0.000 1.164 65 V HN 0.451 nan 8.190 nan 0.000 1.195 66 D N 1.285 121.653 120.400 -0.055 0.000 2.644 66 D HA 0.096 4.750 4.640 0.024 0.000 0.252 66 D C 0.869 177.094 176.300 -0.124 0.000 1.254 66 D CA 0.451 54.411 54.000 -0.068 0.000 0.884 66 D CB -0.644 40.120 40.800 -0.060 0.000 1.034 66 D HN 0.956 nan 8.370 nan 0.000 0.473 67 N N 0.753 119.379 118.700 -0.124 0.000 2.315 67 N HA -0.086 4.668 4.740 0.024 0.000 0.270 67 N C -1.755 173.553 175.510 -0.337 0.000 1.329 67 N CA -0.691 52.242 53.050 -0.195 0.000 0.860 67 N CB 1.023 39.463 38.487 -0.078 0.000 1.095 67 N HN -0.092 nan 8.380 nan 0.000 0.487 68 P HA -0.149 nan 4.420 nan 0.000 0.218 68 P C 0.157 177.136 177.300 -0.534 0.000 1.148 68 P CA 1.398 64.001 63.100 -0.830 0.000 0.822 68 P CB -0.086 30.509 31.700 -1.841 0.000 0.784 69 Y N -1.074 119.190 120.300 -0.061 0.000 2.509 69 Y HA -0.034 4.536 4.550 0.033 0.000 0.293 69 Y C 2.004 177.961 175.900 0.095 0.000 1.133 69 Y CA 1.147 59.318 58.100 0.117 0.000 1.283 69 Y CB -1.245 37.318 38.460 0.172 0.000 1.001 69 Y HN 0.072 nan 8.280 nan 0.000 0.555 70 T N -4.060 110.576 114.554 0.136 0.000 3.003 70 T HA 0.111 4.475 4.350 0.024 0.000 0.261 70 T C 0.320 175.044 174.700 0.040 0.000 1.003 70 T CA -0.388 61.772 62.100 0.101 0.000 0.917 70 T CB -0.226 68.697 68.868 0.092 0.000 1.084 70 T HN -0.019 nan 8.240 nan 0.000 0.522 71 N N 3.260 121.966 118.700 0.010 0.000 2.415 71 N HA 0.178 4.932 4.740 0.024 0.000 0.246 71 N C -0.806 174.730 175.510 0.043 0.000 1.078 71 N CA -0.258 52.801 53.050 0.014 0.000 0.942 71 N CB 0.005 38.482 38.487 -0.016 0.000 1.140 71 N HN 0.238 nan 8.380 nan 0.000 0.501 72 N N 2.439 121.147 118.700 0.013 0.000 2.492 72 N HA 0.070 4.824 4.740 0.024 0.000 0.260 72 N C -0.524 175.022 175.510 0.060 0.000 1.215 72 N CA 0.443 53.474 53.050 -0.031 0.000 0.923 72 N CB 0.525 38.990 38.487 -0.037 0.000 1.092 72 N HN 0.559 nan 8.380 nan 0.000 0.448 73 Y N -2.213 118.169 120.300 0.138 0.000 2.677 73 Y HA 0.582 5.147 4.550 0.025 0.000 0.334 73 Y C -0.404 175.621 175.900 0.209 0.000 1.154 73 Y CA -1.414 56.767 58.100 0.135 0.000 1.070 73 Y CB 0.699 39.222 38.460 0.106 0.000 1.294 73 Y HN 0.295 nan 8.280 nan 0.000 0.475 74 S N 1.298 117.275 115.700 0.462 0.000 2.475 74 S HA 0.767 5.251 4.470 0.024 0.000 0.298 74 S C -1.482 173.411 174.600 0.488 0.000 1.119 74 S CA -0.323 58.096 58.200 0.364 0.000 1.085 74 S CB 0.164 63.481 63.200 0.195 0.000 1.028 74 S HN 0.951 nan 8.310 nan 0.000 0.489 75 Y N 1.030 121.480 120.300 0.249 0.000 2.670 75 Y HA 0.763 5.327 4.550 0.023 0.000 0.334 75 Y C -0.927 175.046 175.900 0.121 0.000 1.185 75 Y CA -1.059 57.153 58.100 0.188 0.000 1.053 75 Y CB 0.697 39.311 38.460 0.257 0.000 1.298 75 Y HN 0.607 nan 8.280 nan 0.000 0.459 76 S N 0.810 116.431 115.700 -0.131 0.000 2.566 76 S HA 0.676 5.161 4.470 0.024 0.000 0.298 76 S C -1.328 173.261 174.600 -0.018 0.000 1.083 76 S CA -0.713 57.347 58.200 -0.234 0.000 0.978 76 S CB 1.471 64.622 63.200 -0.083 0.000 1.073 76 S HN 1.230 nan 8.310 nan 0.000 0.491 77 c N 3.181 121.746 118.600 -0.059 0.000 2.322 77 c HA 0.894 5.478 4.570 0.024 0.000 0.324 77 c C -0.256 173.838 174.090 0.005 0.000 1.284 77 c CA 0.068 56.428 56.329 0.051 0.000 1.606 77 c CB -0.065 42.490 42.510 0.077 0.000 2.251 77 c HN 1.109 nan 8.230 nan 0.000 0.502 78 S N 5.182 120.893 115.700 0.018 0.000 2.614 78 S HA 0.469 4.953 4.470 0.024 0.000 0.275 78 S C -0.479 174.127 174.600 0.010 0.000 1.161 78 S CA -0.598 57.606 58.200 0.006 0.000 0.969 78 S CB 0.894 64.096 63.200 0.002 0.000 1.059 78 S HN 0.926 nan 8.310 nan 0.000 0.482 79 N N 2.343 121.046 118.700 0.006 0.000 2.721 79 N HA -0.224 4.531 4.740 0.024 0.000 0.249 79 N C -0.261 175.254 175.510 0.008 0.000 1.072 79 N CA 1.266 54.319 53.050 0.006 0.000 0.710 79 N CB -1.877 36.613 38.487 0.004 0.000 0.993 79 N HN 1.047 nan 8.380 nan 0.000 0.547 80 N N -1.508 117.198 118.700 0.012 0.000 2.741 80 N HA -0.199 4.556 4.740 0.024 0.000 0.250 80 N C -1.152 174.368 175.510 0.016 0.000 1.115 80 N CA 1.247 54.305 53.050 0.013 0.000 0.724 80 N CB -0.273 38.218 38.487 0.007 0.000 1.090 80 N HN 0.456 nan 8.380 nan 0.000 0.558 81 E N 0.361 120.575 120.200 0.023 0.000 2.199 81 E HA 0.433 4.798 4.350 0.024 0.000 0.269 81 E C 0.121 176.754 176.600 0.055 0.000 0.899 81 E CA -0.605 55.811 56.400 0.027 0.000 0.772 81 E CB 1.672 31.383 29.700 0.018 0.000 1.155 81 E HN 0.209 nan 8.360 nan 0.000 0.408 82 I N 1.636 122.242 120.570 0.061 0.000 2.365 82 I HA 0.203 4.387 4.170 0.024 0.000 0.291 82 I C 0.049 176.224 176.117 0.096 0.000 1.004 82 I CA -0.066 61.305 61.300 0.118 0.000 1.311 82 I CB 1.155 39.198 38.000 0.072 0.000 1.401 82 I HN 0.186 nan 8.210 nan 0.000 0.491 83 T N 4.816 119.456 114.554 0.142 0.000 2.840 83 T HA 0.298 4.663 4.350 0.024 0.000 0.287 83 T C -0.419 174.368 174.700 0.145 0.000 0.991 83 T CA -0.391 61.767 62.100 0.096 0.000 0.964 83 T CB 0.892 69.797 68.868 0.063 0.000 0.954 83 T HN 0.498 nan 8.240 nan 0.000 0.438 84 c N 2.372 121.024 118.600 0.087 0.000 2.605 84 c HA 0.628 5.213 4.570 0.024 0.000 0.404 84 c C 1.330 175.464 174.090 0.073 0.000 1.284 84 c CA -0.372 56.008 56.329 0.085 0.000 2.199 84 c CB 0.636 43.129 42.510 -0.028 0.000 2.647 84 c HN 0.890 nan 8.230 nan 0.000 0.604 85 S N 0.711 116.468 115.700 0.095 0.000 2.541 85 S HA 0.246 4.731 4.470 0.024 0.000 0.283 85 S C 1.166 175.796 174.600 0.050 0.000 1.196 85 S CA -0.222 58.022 58.200 0.074 0.000 1.062 85 S CB 0.954 64.212 63.200 0.097 0.000 1.009 85 S HN 0.945 nan 8.310 nan 0.000 0.502 86 S N 2.965 118.687 115.700 0.036 0.000 2.507 86 S HA 0.012 4.496 4.470 0.024 0.000 0.235 86 S C 1.019 175.638 174.600 0.032 0.000 0.988 86 S CA 0.467 58.684 58.200 0.027 0.000 0.944 86 S CB -0.227 62.985 63.200 0.020 0.000 0.762 86 S HN 0.760 nan 8.310 nan 0.000 0.526 87 E N 1.653 121.878 120.200 0.041 0.000 2.482 87 E HA 0.149 4.513 4.350 0.024 0.000 0.196 87 E C -0.258 176.374 176.600 0.053 0.000 1.047 87 E CA 0.001 56.426 56.400 0.043 0.000 0.869 87 E CB -0.261 29.464 29.700 0.043 0.000 0.836 87 E HN 0.543 nan 8.360 nan 0.000 0.520 88 N N 2.498 121.237 118.700 0.065 0.000 2.513 88 N HA 0.021 4.775 4.740 0.024 0.000 0.268 88 N C 0.323 175.863 175.510 0.049 0.000 1.180 88 N CA 0.109 53.204 53.050 0.074 0.000 0.948 88 N CB 0.475 39.009 38.487 0.079 0.000 1.083 88 N HN 0.015 nan 8.380 nan 0.000 0.455 89 N N 0.546 119.275 118.700 0.048 0.000 2.294 89 N HA 0.099 4.854 4.740 0.024 0.000 0.248 89 N C 1.122 176.651 175.510 0.032 0.000 1.300 89 N CA -0.288 52.781 53.050 0.032 0.000 0.925 89 N CB 0.287 38.789 38.487 0.025 0.000 1.188 89 N HN 0.548 nan 8.380 nan 0.000 0.512 90 A N 0.103 122.936 122.820 0.022 0.000 1.883 90 A HA -0.176 4.158 4.320 0.024 0.000 0.217 90 A C 2.484 180.092 177.584 0.040 0.000 1.186 90 A CA 1.606 53.660 52.037 0.029 0.000 0.624 90 A CB -1.101 17.905 19.000 0.009 0.000 0.822 90 A HN 0.756 nan 8.150 nan 0.000 0.444 91 c N -0.430 118.178 118.600 0.013 0.000 2.453 91 c HA -0.076 4.509 4.570 0.024 0.000 0.277 91 c C 2.611 176.726 174.090 0.041 0.000 1.262 91 c CA 1.452 57.782 56.329 0.002 0.000 1.718 91 c CB -1.352 41.136 42.510 -0.037 0.000 2.031 91 c HN 0.717 nan 8.230 nan 0.000 0.480 92 E N 0.576 120.804 120.200 0.048 0.000 2.085 92 E HA -0.190 4.175 4.350 0.024 0.000 0.194 92 E C 2.361 178.958 176.600 -0.005 0.000 0.994 92 E CA 1.582 58.030 56.400 0.080 0.000 0.801 92 E CB -0.279 29.501 29.700 0.134 0.000 0.743 92 E HN 0.741 nan 8.360 nan 0.000 0.453 93 A N 0.674 123.499 122.820 0.007 0.000 1.902 93 A HA -0.190 4.145 4.320 0.024 0.000 0.217 93 A C 1.998 179.542 177.584 -0.067 0.000 1.181 93 A CA 1.129 53.143 52.037 -0.039 0.000 0.623 93 A CB -0.726 18.276 19.000 0.004 0.000 0.818 93 A HN 0.319 nan 8.150 nan 0.000 0.443 94 F N 0.583 120.460 119.950 -0.121 0.000 2.102 94 F HA -0.143 4.397 4.527 0.022 0.000 0.298 94 F C 1.998 177.701 175.800 -0.162 0.000 1.105 94 F CA 1.767 59.694 58.000 -0.121 0.000 1.239 94 F CB -0.204 38.739 39.000 -0.094 0.000 0.991 94 F HN 0.176 nan 8.300 nan 0.000 0.474 95 I N -1.016 119.573 120.570 0.031 0.000 2.226 95 I HA -0.354 3.830 4.170 0.024 0.000 0.245 95 I C 2.792 178.698 176.117 -0.351 0.000 1.100 95 I CA 1.233 62.472 61.300 -0.101 0.000 1.374 95 I CB -0.840 37.105 38.000 -0.092 0.000 1.057 95 I HN 0.344 nan 8.210 nan 0.000 0.413 96 c N 1.189 119.384 118.600 -0.675 0.000 2.413 96 c HA -0.211 4.373 4.570 0.024 0.000 0.276 96 c C 2.711 176.510 174.090 -0.486 0.000 1.248 96 c CA 1.935 57.658 56.329 -1.010 0.000 1.742 96 c CB -1.368 40.613 42.510 -0.882 0.000 2.017 96 c HN 0.573 nan 8.230 nan 0.000 0.481 97 N N -0.474 117.999 118.700 -0.378 0.000 2.142 97 N HA -0.108 4.646 4.740 0.024 0.000 0.186 97 N C 1.735 177.060 175.510 -0.309 0.000 1.023 97 N CA 2.217 55.072 53.050 -0.325 0.000 0.852 97 N CB -0.455 37.809 38.487 -0.372 0.000 0.998 97 N HN 0.621 nan 8.380 nan 0.000 0.424 98 c N 0.275 118.682 118.600 -0.322 0.000 2.413 98 c HA -0.084 4.500 4.570 0.024 0.000 0.276 98 c C 2.145 176.156 174.090 -0.132 0.000 1.236 98 c CA 0.722 56.926 56.329 -0.208 0.000 1.735 98 c CB -1.062 41.383 42.510 -0.107 0.000 2.031 98 c HN 0.535 nan 8.230 nan 0.000 0.474 99 D N -0.066 120.217 120.400 -0.195 0.000 2.117 99 D HA -0.102 4.552 4.640 0.024 0.000 0.198 99 D C 2.299 178.487 176.300 -0.187 0.000 0.982 99 D CA 0.912 54.709 54.000 -0.339 0.000 0.828 99 D CB -0.523 40.129 40.800 -0.247 0.000 0.967 99 D HN 0.486 nan 8.370 nan 0.000 0.464 100 R N 0.627 121.016 120.500 -0.185 0.000 2.073 100 R HA -0.128 4.226 4.340 0.024 0.000 0.234 100 R C 1.717 177.922 176.300 -0.158 0.000 1.134 100 R CA 1.316 57.325 56.100 -0.151 0.000 0.952 100 R CB -0.011 30.204 30.300 -0.140 0.000 0.850 100 R HN 0.034 nan 8.270 nan 0.000 0.433 101 N N 0.517 119.117 118.700 -0.167 0.000 2.104 101 N HA -0.149 4.606 4.740 0.024 0.000 0.190 101 N C 1.533 176.925 175.510 -0.197 0.000 1.024 101 N CA 1.667 54.624 53.050 -0.155 0.000 0.853 101 N CB -0.400 38.001 38.487 -0.143 0.000 1.008 101 N HN 0.373 nan 8.380 nan 0.000 0.424 102 A N 0.665 123.328 122.820 -0.262 0.000 1.898 102 A HA 0.098 4.432 4.320 0.024 0.000 0.216 102 A C 2.332 179.404 177.584 -0.852 0.000 1.181 102 A CA 1.767 53.496 52.037 -0.514 0.000 0.620 102 A CB -0.884 17.743 19.000 -0.621 0.000 0.819 102 A HN 0.298 nan 8.150 nan 0.000 0.442 103 A N 0.108 122.601 122.820 -0.546 0.000 1.908 103 A HA -0.126 4.209 4.320 0.024 0.000 0.218 103 A C 2.122 179.513 177.584 -0.322 0.000 1.181 103 A CA 1.636 53.365 52.037 -0.513 0.000 0.627 103 A CB -0.649 18.198 19.000 -0.255 0.000 0.818 103 A HN 0.503 nan 8.150 nan 0.000 0.445 104 I N -1.073 119.369 120.570 -0.213 0.000 2.179 104 I HA -0.302 3.882 4.170 0.024 0.000 0.242 104 I C 2.698 178.765 176.117 -0.083 0.000 1.088 104 I CA 1.260 62.490 61.300 -0.115 0.000 1.357 104 I CB -0.518 37.430 38.000 -0.088 0.000 1.051 104 I HN 0.545 nan 8.210 nan 0.000 0.409 105 c N 1.017 119.553 118.600 -0.108 0.000 2.398 105 c HA -0.235 4.349 4.570 0.024 0.000 0.276 105 c C 2.865 177.025 174.090 0.116 0.000 1.222 105 c CA 0.815 57.139 56.329 -0.007 0.000 1.746 105 c CB -1.094 41.410 42.510 -0.010 0.000 2.039 105 c HN 0.440 nan 8.230 nan 0.000 0.470 106 F N 2.086 121.947 119.950 -0.148 0.000 2.126 106 F HA -0.092 4.448 4.527 0.021 0.000 0.299 106 F C 2.879 178.636 175.800 -0.072 0.000 1.096 106 F CA 1.758 59.641 58.000 -0.194 0.000 1.255 106 F CB -1.665 36.978 39.000 -0.595 0.000 0.997 106 F HN 0.431 nan 8.300 nan 0.000 0.479 107 S N -0.436 115.328 115.700 0.107 0.000 2.515 107 S HA -0.095 4.390 4.470 0.024 0.000 0.231 107 S C 1.350 175.993 174.600 0.072 0.000 0.987 107 S CA 0.618 58.865 58.200 0.078 0.000 0.936 107 S CB -0.433 62.780 63.200 0.023 0.000 0.766 107 S HN 0.449 nan 8.310 nan 0.000 0.528 108 K N 1.086 121.528 120.400 0.070 0.000 2.387 108 K HA 0.294 4.629 4.320 0.024 0.000 0.203 108 K C 0.011 176.652 176.600 0.068 0.000 1.030 108 K CA 0.038 56.358 56.287 0.055 0.000 1.099 108 K CB 1.247 33.767 32.500 0.034 0.000 0.863 108 K HN 0.467 nan 8.250 nan 0.000 0.529 109 V N -0.974 118.996 119.914 0.093 0.000 2.960 109 V HA 0.569 4.703 4.120 0.024 0.000 0.315 109 V C -2.775 173.384 176.094 0.108 0.000 1.087 109 V CA -2.698 59.657 62.300 0.092 0.000 0.982 109 V CB 1.446 33.325 31.823 0.095 0.000 1.039 109 V HN -0.107 nan 8.190 nan 0.000 0.437 110 P HA 0.225 nan 4.420 nan 0.000 0.272 110 P C -1.601 175.788 177.300 0.148 0.000 1.223 110 P CA 0.174 63.343 63.100 0.115 0.000 0.784 110 P CB 0.258 32.011 31.700 0.089 0.000 0.923 111 Y N 1.995 122.314 120.300 0.032 0.000 2.402 111 Y HA 0.272 4.835 4.550 0.022 0.000 0.332 111 Y C -0.198 175.739 175.900 0.062 0.000 0.960 111 Y CA -0.686 57.422 58.100 0.013 0.000 1.228 111 Y CB 0.563 38.981 38.460 -0.070 0.000 1.120 111 Y HN 0.217 nan 8.280 nan 0.000 0.491 112 N N 7.267 125.970 118.700 0.005 0.000 2.500 112 N HA 0.106 4.860 4.740 0.024 0.000 0.236 112 N C 0.514 175.921 175.510 -0.172 0.000 1.022 112 N CA -0.232 52.764 53.050 -0.090 0.000 0.935 112 N CB 1.361 39.687 38.487 -0.269 0.000 1.147 112 N HN 0.727 nan 8.380 nan 0.000 0.512 113 K N 1.543 121.930 120.400 -0.023 0.000 2.211 113 K HA -0.166 4.169 4.320 0.024 0.000 0.204 113 K C 0.668 177.190 176.600 -0.130 0.000 1.047 113 K CA 1.265 57.559 56.287 0.012 0.000 0.935 113 K CB 0.207 32.752 32.500 0.075 0.000 0.728 113 K HN 0.432 nan 8.250 nan 0.000 0.452 114 E N 0.121 120.184 120.200 -0.229 0.000 2.333 114 E HA -0.143 4.221 4.350 0.024 0.000 0.198 114 E C 1.238 177.697 176.600 -0.235 0.000 1.007 114 E CA 1.042 57.300 56.400 -0.237 0.000 0.845 114 E CB -0.197 29.340 29.700 -0.271 0.000 0.766 114 E HN 0.567 nan 8.360 nan 0.000 0.507 115 H N -0.844 118.010 119.070 -0.361 0.000 2.592 115 H HA 0.152 4.722 4.556 0.023 0.000 0.265 115 H C 0.539 175.410 175.328 -0.763 0.000 0.955 115 H CA -0.514 55.175 56.048 -0.599 0.000 1.175 115 H CB 0.439 29.688 29.762 -0.855 0.000 1.433 115 H HN -0.162 nan 8.280 nan 0.000 0.537 116 K N 1.945 122.071 120.400 -0.456 0.000 2.436 116 K HA -0.090 4.244 4.320 0.024 0.000 0.275 116 K C 0.030 176.551 176.600 -0.130 0.000 0.999 116 K CA 0.061 56.221 56.287 -0.210 0.000 0.980 116 K CB 0.003 32.505 32.500 0.003 0.000 0.919 116 K HN 0.311 nan 8.250 nan 0.000 0.484 117 N N 3.351 122.004 118.700 -0.079 0.000 2.629 117 N HA -0.228 4.526 4.740 0.024 0.000 0.278 117 N C -1.315 174.149 175.510 -0.076 0.000 1.102 117 N CA 0.012 53.028 53.050 -0.056 0.000 0.759 117 N CB -0.348 38.120 38.487 -0.031 0.000 0.911 117 N HN 0.459 nan 8.380 nan 0.000 0.553 118 L N 2.075 123.239 121.223 -0.098 0.000 2.276 118 L HA 0.182 4.537 4.340 0.024 0.000 0.286 118 L C 0.495 177.323 176.870 -0.070 0.000 1.061 118 L CA -0.575 54.208 54.840 -0.094 0.000 0.807 118 L CB 0.962 42.938 42.059 -0.138 0.000 1.177 118 L HN 0.395 nan 8.230 nan 0.000 0.429 119 D N 4.082 124.449 120.400 -0.054 0.000 2.493 119 D HA -0.076 4.579 4.640 0.024 0.000 0.240 119 D C 1.035 177.303 176.300 -0.053 0.000 1.142 119 D CA 0.028 54.001 54.000 -0.045 0.000 0.872 119 D CB 0.921 41.700 40.800 -0.035 0.000 1.173 119 D HN 0.342 nan 8.370 nan 0.000 0.467 120 M N 3.982 123.551 119.600 -0.051 0.000 2.700 120 M HA -0.093 4.401 4.480 0.024 0.000 0.249 120 M C 1.669 177.940 176.300 -0.049 0.000 1.082 120 M CA 0.591 55.856 55.300 -0.058 0.000 1.077 120 M CB -1.020 31.547 32.600 -0.055 0.000 1.477 120 M HN 0.705 nan 8.290 nan 0.000 0.529 121 M N -0.457 119.119 119.600 -0.039 0.000 2.279 121 M HA -0.132 4.362 4.480 0.024 0.000 0.264 121 M C 0.695 176.975 176.300 -0.033 0.000 1.062 121 M CA 1.623 56.905 55.300 -0.031 0.000 1.099 121 M CB -0.731 31.854 32.600 -0.025 0.000 1.394 121 M HN 0.164 nan 8.290 nan 0.000 0.426 122 N N 0.388 119.063 118.700 -0.042 0.000 2.322 122 N HA 0.146 4.900 4.740 0.024 0.000 0.194 122 N C -0.147 175.332 175.510 -0.052 0.000 1.126 122 N CA 0.123 53.146 53.050 -0.044 0.000 0.845 122 N CB 0.151 38.608 38.487 -0.052 0.000 0.976 122 N HN 0.406 nan 8.380 nan 0.000 0.475 123 c N 0.000 118.565 118.600 -0.058 0.000 2.653 123 c HA 0.000 4.584 4.570 0.024 0.000 0.325 123 c CA 0.000 56.287 56.329 -0.070 0.000 1.963 123 c CB 0.000 42.437 42.510 -0.121 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568