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 2i2r_1_D DATA FIRST_RESID 3 DATA SEQUENCE AGVAAWLPFA RAAAIGWMXX XXXXXXXXXX XXXXRQDELI VLNVSGRRFQ DATA SEQUENCE TWRTTLERYP DTLLGSTEKE FFFNEDTKEY FFDRDPEVFR CVLNFYRTGK DATA SEQUENCE LHYPRYECIS AYDDELAFYG ILPEIIGDCC YEEYKDRK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.589 177.584 0.008 0.000 1.274 3 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 3 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 4 G N 0.253 109.073 108.800 0.032 0.000 3.434 4 G HA2 0.498 4.463 3.960 0.008 0.000 0.258 4 G HA3 0.498 4.463 3.960 0.008 0.000 0.258 4 G C 1.058 176.071 174.900 0.187 0.000 1.128 4 G CA 1.320 46.460 45.100 0.066 0.000 0.792 4 G HN 1.306 nan 8.290 nan 0.000 0.539 5 V N 0.702 120.714 119.914 0.162 0.000 2.667 5 V HA 0.222 4.346 4.120 0.008 0.000 0.252 5 V C 2.814 179.049 176.094 0.236 0.000 1.065 5 V CA 2.372 64.811 62.300 0.232 0.000 1.083 5 V CB -0.533 31.317 31.823 0.046 0.000 0.692 5 V HN 0.353 nan 8.190 nan 0.000 0.468 6 A N 0.559 123.448 122.820 0.115 0.000 1.986 6 A HA 0.013 4.338 4.320 0.008 0.000 0.220 6 A C 2.395 180.013 177.584 0.056 0.000 1.171 6 A CA 2.284 54.359 52.037 0.063 0.000 0.640 6 A CB -0.661 18.348 19.000 0.016 0.000 0.811 6 A HN 1.415 nan 8.150 nan 0.000 0.451 7 A N -2.736 120.120 122.820 0.060 0.000 2.235 7 A HA 0.149 4.474 4.320 0.008 0.000 0.208 7 A C 1.494 179.005 177.584 -0.122 0.000 1.172 7 A CA 0.616 52.611 52.037 -0.070 0.000 0.786 7 A CB -0.657 18.267 19.000 -0.127 0.000 0.804 7 A HN 0.734 nan 8.150 nan 0.000 0.479 8 W N -1.133 120.170 121.300 0.005 0.000 2.872 8 W HA 0.273 4.937 4.660 0.007 0.000 0.266 8 W C 1.633 178.194 176.519 0.070 0.000 1.276 8 W CA -0.171 57.243 57.345 0.115 0.000 1.471 8 W CB -0.185 29.356 29.460 0.135 0.000 1.071 8 W HN 0.179 nan 8.180 nan 0.000 0.619 9 L N 1.679 123.022 121.223 0.200 0.000 2.043 9 L HA -0.199 4.146 4.340 0.008 0.000 0.212 9 L C -0.156 176.719 176.870 0.008 0.000 1.075 9 L CA 1.374 56.274 54.840 0.099 0.000 0.752 9 L CB -1.827 40.260 42.059 0.046 0.000 0.891 9 L HN -0.137 nan 8.230 nan 0.000 0.432 10 P HA -0.217 nan 4.420 nan 0.000 0.221 10 P C 1.474 178.668 177.300 -0.177 0.000 1.145 10 P CA 1.588 64.564 63.100 -0.206 0.000 0.795 10 P CB -0.145 31.351 31.700 -0.340 0.000 0.775 11 F N 0.303 120.268 119.950 0.024 0.000 2.293 11 F HA -0.067 4.465 4.527 0.008 0.000 0.300 11 F C 2.603 178.427 175.800 0.041 0.000 1.086 11 F CA 0.706 58.729 58.000 0.037 0.000 1.375 11 F CB -0.726 38.324 39.000 0.083 0.000 1.045 11 F HN -0.038 nan 8.300 nan 0.000 0.516 12 A N 0.864 123.803 122.820 0.199 0.000 1.843 12 A HA -0.075 4.250 4.320 0.008 0.000 0.213 12 A C 2.392 179.996 177.584 0.033 0.000 1.202 12 A CA 1.765 53.869 52.037 0.112 0.000 0.607 12 A CB -1.337 17.718 19.000 0.092 0.000 0.847 12 A HN 0.249 nan 8.150 nan 0.000 0.445 13 R N -0.372 120.125 120.500 -0.006 0.000 2.185 13 R HA -0.034 4.311 4.340 0.008 0.000 0.247 13 R C 2.395 178.647 176.300 -0.080 0.000 1.159 13 R CA 2.427 58.490 56.100 -0.061 0.000 0.988 13 R CB -1.863 28.395 30.300 -0.070 0.000 0.871 13 R HN 1.024 nan 8.270 nan 0.000 0.458 14 A N 0.375 123.175 122.820 -0.034 0.000 1.933 14 A HA 0.260 4.585 4.320 0.008 0.000 0.218 14 A C 2.698 180.258 177.584 -0.039 0.000 1.175 14 A CA 1.684 53.707 52.037 -0.024 0.000 0.628 14 A CB -0.586 18.442 19.000 0.046 0.000 0.814 14 A HN 1.059 nan 8.150 nan 0.000 0.444 15 A N -0.899 121.909 122.820 -0.021 0.000 2.208 15 A HA 0.481 4.806 4.320 0.008 0.000 0.209 15 A C 2.154 179.631 177.584 -0.178 0.000 1.161 15 A CA 1.181 53.220 52.037 0.004 0.000 0.782 15 A CB -0.543 18.516 19.000 0.099 0.000 0.816 15 A HN 0.828 nan 8.150 nan 0.000 0.477 16 A N 0.445 123.031 122.820 -0.391 0.000 1.929 16 A HA 0.279 4.604 4.320 0.008 0.000 0.216 16 A C 1.583 178.583 177.584 -0.972 0.000 1.176 16 A CA 0.875 52.368 52.037 -0.907 0.000 0.628 16 A CB -1.287 17.367 19.000 -0.577 0.000 0.816 16 A HN 1.257 nan 8.150 nan 0.000 0.444 17 I N 0.186 120.482 120.570 -0.458 0.000 3.352 17 I HA 0.363 4.538 4.170 0.008 0.000 0.289 17 I C 1.346 177.331 176.117 -0.220 0.000 1.203 17 I CA 1.019 62.152 61.300 -0.279 0.000 1.454 17 I CB -1.852 36.067 38.000 -0.135 0.000 1.519 17 I HN 1.217 nan 8.210 nan 0.000 0.628 18 G N 3.324 111.991 108.800 -0.221 0.000 2.613 18 G HA2 -0.024 3.941 3.960 0.008 0.000 0.199 18 G HA3 -0.024 3.941 3.960 0.008 0.000 0.199 18 G C -0.060 174.968 174.900 0.213 0.000 0.991 18 G CA 0.377 45.492 45.100 0.025 0.000 0.756 18 G HN 1.861 nan 8.290 nan 0.000 0.515 19 W N -2.998 118.305 121.300 0.005 0.000 3.273 19 W HA 0.663 5.327 4.660 0.008 0.000 0.395 19 W C 0.755 177.277 176.519 0.004 0.000 1.503 19 W CA 0.222 57.569 57.345 0.004 0.000 1.456 19 W CB -0.685 28.777 29.460 0.005 0.000 1.402 19 W HN 1.698 nan 8.180 nan 0.000 0.646 38 Q N 0.126 119.934 119.800 0.013 0.000 2.926 38 Q HA 0.749 5.094 4.340 0.008 0.000 0.186 38 Q C -1.048 174.971 176.000 0.032 0.000 1.066 38 Q CA 0.295 56.106 55.803 0.013 0.000 0.821 38 Q CB 0.570 29.320 28.738 0.020 0.000 2.959 38 Q HN 0.442 nan 8.270 nan 0.000 0.406 39 D N -0.649 119.782 120.400 0.052 0.000 2.819 39 D HA 0.452 5.097 4.640 0.008 0.000 0.232 39 D C -1.319 175.122 176.300 0.236 0.000 1.160 39 D CA -0.134 53.932 54.000 0.109 0.000 0.858 39 D CB 1.724 42.523 40.800 -0.001 0.000 1.610 39 D HN 0.594 nan 8.370 nan 0.000 0.481 40 E N 1.197 121.579 120.200 0.304 0.000 2.299 40 E HA 0.505 4.860 4.350 0.008 0.000 0.265 40 E C -0.693 176.119 176.600 0.353 0.000 0.911 40 E CA -0.901 55.682 56.400 0.305 0.000 0.789 40 E CB 1.900 31.712 29.700 0.186 0.000 1.246 40 E HN 0.196 nan 8.360 nan 0.000 0.427 41 L N 2.349 123.638 121.223 0.108 0.000 2.305 41 L HA 0.421 4.766 4.340 0.008 0.000 0.281 41 L C 0.198 177.090 176.870 0.037 0.000 1.085 41 L CA -0.409 54.358 54.840 -0.122 0.000 0.813 41 L CB -0.075 41.737 42.059 -0.411 0.000 1.157 41 L HN 0.498 nan 8.230 nan 0.000 0.436 42 I N 0.024 120.648 120.570 0.090 0.000 2.707 42 I HA 0.751 4.926 4.170 0.008 0.000 0.309 42 I C -0.711 175.519 176.117 0.187 0.000 1.001 42 I CA -1.010 60.407 61.300 0.195 0.000 1.129 42 I CB 2.059 40.229 38.000 0.284 0.000 1.308 42 I HN 0.238 nan 8.210 nan 0.000 0.466 43 V N 5.620 125.699 119.914 0.275 0.000 2.378 43 V HA 0.375 4.500 4.120 0.008 0.000 0.288 43 V C -0.006 176.280 176.094 0.321 0.000 1.016 43 V CA -0.454 61.981 62.300 0.225 0.000 0.840 43 V CB 1.120 33.038 31.823 0.159 0.000 0.994 43 V HN 0.529 nan 8.190 nan 0.000 0.431 44 L N 4.556 125.953 121.223 0.290 0.000 2.297 44 L HA 0.443 4.788 4.340 0.008 0.000 0.277 44 L C 0.541 177.538 176.870 0.210 0.000 1.040 44 L CA -0.214 54.817 54.840 0.319 0.000 0.867 44 L CB 0.644 42.874 42.059 0.284 0.000 1.244 44 L HN 0.587 nan 8.230 nan 0.000 0.433 45 N N 3.018 121.834 118.700 0.193 0.000 2.427 45 N HA 0.083 4.828 4.740 0.008 0.000 0.269 45 N C -0.960 174.521 175.510 -0.048 0.000 1.235 45 N CA 0.015 53.137 53.050 0.120 0.000 0.934 45 N CB 1.178 39.808 38.487 0.238 0.000 1.121 45 N HN 0.242 nan 8.380 nan 0.000 0.480 46 V N 3.575 123.445 119.914 -0.074 0.000 2.284 46 V HA 0.098 4.223 4.120 0.008 0.000 0.274 46 V C 0.943 176.950 176.094 -0.144 0.000 1.023 46 V CA -0.309 61.867 62.300 -0.207 0.000 0.808 46 V CB 0.435 32.062 31.823 -0.326 0.000 1.035 46 V HN 0.847 nan 8.190 nan 0.000 0.445 47 S N 2.797 118.323 115.700 -0.289 0.000 3.270 47 S HA -0.205 4.270 4.470 0.008 0.000 0.293 47 S C 1.220 175.869 174.600 0.083 0.000 1.278 47 S CA 1.771 59.941 58.200 -0.049 0.000 1.038 47 S CB -1.390 61.805 63.200 -0.008 0.000 1.218 47 S HN 2.424 nan 8.310 nan 0.000 0.659 48 G N 1.063 109.917 108.800 0.089 0.000 3.435 48 G HA2 -0.112 3.853 3.960 0.008 0.000 0.197 48 G HA3 -0.112 3.853 3.960 0.008 0.000 0.197 48 G C -0.125 174.776 174.900 0.002 0.000 1.497 48 G CA -0.192 44.951 45.100 0.073 0.000 1.043 48 G HN 0.695 nan 8.290 nan 0.000 0.466 49 R N 1.837 122.308 120.500 -0.048 0.000 2.473 49 R HA 0.210 4.554 4.340 0.008 0.000 0.315 49 R C 0.043 176.216 176.300 -0.211 0.000 0.972 49 R CA 0.049 56.036 56.100 -0.189 0.000 1.047 49 R CB 0.124 30.251 30.300 -0.289 0.000 0.932 49 R HN 0.383 nan 8.270 nan 0.000 0.411 50 R N 3.714 124.090 120.500 -0.207 0.000 2.419 50 R HA 0.141 4.486 4.340 0.008 0.000 0.305 50 R C -0.290 175.894 176.300 -0.193 0.000 1.242 50 R CA -0.194 55.841 56.100 -0.109 0.000 1.105 50 R CB 0.168 30.438 30.300 -0.049 0.000 1.116 50 R HN 0.307 nan 8.270 nan 0.000 0.523 51 F N 1.507 121.420 119.950 -0.061 0.000 2.471 51 F HA 0.096 4.623 4.527 -0.000 0.000 0.353 51 F C 1.012 176.816 175.800 0.007 0.000 1.113 51 F CA 0.429 58.416 58.000 -0.022 0.000 1.262 51 F CB 0.738 39.727 39.000 -0.018 0.000 1.146 51 F HN 0.230 nan 8.300 nan 0.000 0.578 52 Q N 1.304 121.212 119.800 0.181 0.000 2.347 52 Q HA 0.566 4.911 4.340 0.008 0.000 0.271 52 Q C -0.777 175.234 176.000 0.017 0.000 1.064 52 Q CA -0.788 55.051 55.803 0.061 0.000 0.800 52 Q CB 2.697 31.410 28.738 -0.042 0.000 1.304 52 Q HN 0.706 nan 8.270 nan 0.000 0.438 53 T N 0.506 115.038 114.554 -0.037 0.000 2.853 53 T HA 0.448 4.803 4.350 0.008 0.000 0.311 53 T C -1.760 172.890 174.700 -0.083 0.000 1.307 53 T CA -0.507 61.557 62.100 -0.059 0.000 1.019 53 T CB 0.689 69.591 68.868 0.057 0.000 1.264 53 T HN 0.480 nan 8.240 nan 0.000 0.497 54 W N 3.353 124.703 121.300 0.083 0.000 2.216 54 W HA 0.404 5.072 4.660 0.014 0.000 0.326 54 W C 1.917 178.477 176.519 0.068 0.000 1.319 54 W CA -0.528 56.862 57.345 0.074 0.000 1.213 54 W CB 0.584 30.084 29.460 0.066 0.000 1.171 54 W HN 0.740 nan 8.180 nan 0.000 0.557 55 R N 0.581 121.300 120.500 0.364 0.000 2.096 55 R HA -0.219 4.126 4.340 0.008 0.000 0.240 55 R C 2.139 178.550 176.300 0.185 0.000 1.139 55 R CA 2.498 58.728 56.100 0.218 0.000 0.952 55 R CB -0.626 29.788 30.300 0.188 0.000 0.854 55 R HN 0.729 nan 8.270 nan 0.000 0.436 56 T N -1.522 113.145 114.554 0.187 0.000 2.685 56 T HA -0.181 4.174 4.350 0.008 0.000 0.268 56 T C 1.862 176.657 174.700 0.158 0.000 1.034 56 T CA 2.039 64.218 62.100 0.131 0.000 1.149 56 T CB -0.990 67.924 68.868 0.076 0.000 0.860 56 T HN 0.275 nan 8.240 nan 0.000 0.449 57 T N 2.428 117.112 114.554 0.216 0.000 2.721 57 T HA -0.031 4.324 4.350 0.008 0.000 0.268 57 T C 1.860 176.728 174.700 0.279 0.000 1.038 57 T CA 1.339 63.578 62.100 0.231 0.000 1.145 57 T CB -0.483 68.534 68.868 0.249 0.000 0.858 57 T HN 0.335 nan 8.240 nan 0.000 0.459 58 L N 0.323 121.667 121.223 0.201 0.000 2.131 58 L HA 0.035 4.380 4.340 0.008 0.000 0.206 58 L C 2.607 179.669 176.870 0.320 0.000 1.087 58 L CA 1.142 56.096 54.840 0.189 0.000 0.767 58 L CB -0.551 41.490 42.059 -0.030 0.000 0.917 58 L HN 0.309 nan 8.230 nan 0.000 0.441 59 E N 0.050 120.365 120.200 0.193 0.000 2.331 59 E HA -0.247 4.108 4.350 0.008 0.000 0.199 59 E C 2.112 178.782 176.600 0.117 0.000 1.008 59 E CA 0.516 56.999 56.400 0.139 0.000 0.843 59 E CB -0.075 29.676 29.700 0.086 0.000 0.761 59 E HN 0.297 nan 8.360 nan 0.000 0.507 60 R N 0.085 120.671 120.500 0.144 0.000 2.127 60 R HA -0.136 4.209 4.340 0.008 0.000 0.238 60 R C 0.045 176.186 176.300 -0.266 0.000 1.134 60 R CA 1.121 57.197 56.100 -0.040 0.000 0.975 60 R CB 0.148 30.463 30.300 0.024 0.000 0.865 60 R HN 0.132 nan 8.270 nan 0.000 0.447 61 Y N 0.604 120.885 120.300 -0.032 0.000 2.787 61 Y HA 0.367 4.923 4.550 0.011 0.000 0.352 61 Y C -2.150 173.770 175.900 0.034 0.000 1.027 61 Y CA -3.232 54.828 58.100 -0.066 0.000 1.219 61 Y CB 1.058 39.394 38.460 -0.206 0.000 1.110 61 Y HN 0.088 nan 8.280 nan 0.000 0.614 62 P HA 0.049 nan 4.420 nan 0.000 0.274 62 P C 0.366 177.731 177.300 0.109 0.000 1.260 62 P CA 0.294 63.465 63.100 0.118 0.000 0.793 62 P CB 0.935 32.673 31.700 0.064 0.000 1.048 63 D N -2.892 117.562 120.400 0.091 0.000 3.076 63 D HA -0.139 4.506 4.640 0.008 0.000 0.218 63 D C -0.800 175.545 176.300 0.075 0.000 1.156 63 D CA 1.541 55.585 54.000 0.072 0.000 0.921 63 D CB -2.640 38.190 40.800 0.051 0.000 1.113 63 D HN 0.546 nan 8.370 nan 0.000 0.418 64 T N -3.135 111.486 114.554 0.111 0.000 2.841 64 T HA 0.584 4.939 4.350 0.008 0.000 0.283 64 T C 1.654 176.427 174.700 0.122 0.000 1.000 64 T CA -0.267 61.894 62.100 0.101 0.000 0.977 64 T CB 1.940 70.879 68.868 0.118 0.000 0.979 64 T HN 0.106 nan 8.240 nan 0.000 0.446 65 L N 1.578 122.836 121.223 0.059 0.000 2.167 65 L HA -0.341 4.004 4.340 0.008 0.000 0.241 65 L C 2.102 179.006 176.870 0.056 0.000 1.123 65 L CA 2.216 57.074 54.840 0.030 0.000 0.849 65 L CB -0.528 41.485 42.059 -0.077 0.000 0.947 65 L HN 0.794 nan 8.230 nan 0.000 0.449 66 L N -1.195 120.043 121.223 0.024 0.000 2.072 66 L HA -0.054 4.291 4.340 0.008 0.000 0.205 66 L C 2.582 179.461 176.870 0.015 0.000 1.079 66 L CA 1.568 56.361 54.840 -0.077 0.000 0.752 66 L CB -1.191 40.659 42.059 -0.348 0.000 0.906 66 L HN 0.369 nan 8.230 nan 0.000 0.436 67 G N -0.632 108.291 108.800 0.205 0.000 2.470 67 G HA2 -0.151 3.814 3.960 0.008 0.000 0.220 67 G HA3 -0.151 3.814 3.960 0.008 0.000 0.220 67 G C 0.935 175.923 174.900 0.147 0.000 1.121 67 G CA 0.923 46.185 45.100 0.271 0.000 0.766 67 G HN 0.486 nan 8.290 nan 0.000 0.553 68 S N -1.561 114.209 115.700 0.115 0.000 2.561 68 S HA 0.427 4.902 4.470 0.008 0.000 0.282 68 S C 1.310 175.955 174.600 0.075 0.000 1.123 68 S CA 0.475 58.729 58.200 0.090 0.000 1.011 68 S CB 0.902 64.157 63.200 0.092 0.000 1.244 68 S HN -0.029 nan 8.310 nan 0.000 0.503 69 T N -0.750 113.848 114.554 0.072 0.000 3.054 69 T HA 0.078 4.433 4.350 0.008 0.000 0.259 69 T C 1.529 176.275 174.700 0.077 0.000 1.092 69 T CA 1.101 63.233 62.100 0.052 0.000 1.121 69 T CB -0.693 68.191 68.868 0.026 0.000 0.912 69 T HN 0.654 nan 8.240 nan 0.000 0.489 70 E N 1.411 121.703 120.200 0.152 0.000 2.086 70 E HA -0.268 4.087 4.350 0.008 0.000 0.200 70 E C 2.015 178.866 176.600 0.418 0.000 1.012 70 E CA 1.735 58.315 56.400 0.301 0.000 0.812 70 E CB -0.158 29.705 29.700 0.271 0.000 0.743 70 E HN 0.707 nan 8.360 nan 0.000 0.453 71 K N 0.295 120.896 120.400 0.335 0.000 2.362 71 K HA -0.221 4.104 4.320 0.008 0.000 0.202 71 K C 1.778 178.751 176.600 0.622 0.000 1.045 71 K CA 1.633 58.205 56.287 0.476 0.000 0.936 71 K CB -0.039 32.559 32.500 0.163 0.000 0.747 71 K HN -0.016 nan 8.250 nan 0.000 0.467 72 E N 0.852 121.251 120.200 0.331 0.000 2.160 72 E HA -0.136 4.219 4.350 0.008 0.000 0.195 72 E C 1.055 177.749 176.600 0.156 0.000 0.991 72 E CA 1.084 57.596 56.400 0.187 0.000 0.810 72 E CB -0.290 29.350 29.700 -0.100 0.000 0.742 72 E HN 0.467 nan 8.360 nan 0.000 0.466 73 F N -1.275 118.859 119.950 0.307 0.000 2.641 73 F HA -0.024 4.507 4.527 0.007 0.000 0.298 73 F C 0.978 176.713 175.800 -0.109 0.000 1.146 73 F CA 0.615 58.656 58.000 0.068 0.000 1.464 73 F CB -0.101 38.866 39.000 -0.056 0.000 1.101 73 F HN 0.023 nan 8.300 nan 0.000 0.585 74 F N -2.535 117.624 119.950 0.348 0.000 2.688 74 F HA 0.208 4.741 4.527 0.011 0.000 0.310 74 F C 0.400 176.287 175.800 0.145 0.000 1.098 74 F CA -0.924 57.180 58.000 0.174 0.000 1.228 74 F CB -0.335 38.625 39.000 -0.067 0.000 1.042 74 F HN -0.282 nan 8.300 nan 0.000 0.557 75 F N 1.755 121.792 119.950 0.146 0.000 2.412 75 F HA 0.332 4.863 4.527 0.007 0.000 0.348 75 F C 0.338 176.072 175.800 -0.110 0.000 1.102 75 F CA -0.505 57.393 58.000 -0.170 0.000 1.196 75 F CB 0.472 39.264 39.000 -0.347 0.000 1.144 75 F HN -0.184 nan 8.300 nan 0.000 0.541 76 N N 4.658 122.854 118.700 -0.840 0.000 2.444 76 N HA 0.078 4.823 4.740 0.008 0.000 0.262 76 N C 0.619 175.692 175.510 -0.730 0.000 0.974 76 N CA -0.122 52.583 53.050 -0.575 0.000 0.933 76 N CB 1.438 39.685 38.487 -0.401 0.000 1.137 76 N HN 0.779 nan 8.380 nan 0.000 0.498 77 E N 2.559 122.574 120.200 -0.308 0.000 2.070 77 E HA -0.189 4.166 4.350 0.008 0.000 0.197 77 E C 0.480 176.989 176.600 -0.151 0.000 1.004 77 E CA 1.884 58.208 56.400 -0.126 0.000 0.805 77 E CB 0.275 29.962 29.700 -0.022 0.000 0.744 77 E HN 0.634 nan 8.360 nan 0.000 0.451 78 D N -0.923 119.380 120.400 -0.163 0.000 2.092 78 D HA -0.137 4.508 4.640 0.008 0.000 0.203 78 D C 2.032 178.238 176.300 -0.155 0.000 0.978 78 D CA 2.130 56.054 54.000 -0.127 0.000 0.861 78 D CB -1.325 39.407 40.800 -0.112 0.000 1.005 78 D HN 0.379 nan 8.370 nan 0.000 0.450 79 T N -0.920 113.517 114.554 -0.197 0.000 2.969 79 T HA -0.212 4.143 4.350 0.008 0.000 0.271 79 T C 1.076 175.650 174.700 -0.210 0.000 1.127 79 T CA 1.377 63.370 62.100 -0.179 0.000 1.102 79 T CB -0.264 68.499 68.868 -0.176 0.000 0.855 79 T HN 0.022 nan 8.240 nan 0.000 0.536 80 K N 1.550 121.751 120.400 -0.332 0.000 3.071 80 K HA -0.177 4.148 4.320 0.008 0.000 0.265 80 K C -0.197 176.190 176.600 -0.354 0.000 1.060 80 K CA 1.318 57.411 56.287 -0.324 0.000 0.767 80 K CB -1.818 30.650 32.500 -0.054 0.000 1.241 80 K HN 0.972 nan 8.250 nan 0.000 0.486 81 E N -1.200 118.604 120.200 -0.660 0.000 2.407 81 E HA 0.242 4.597 4.350 0.008 0.000 0.279 81 E C -1.027 175.349 176.600 -0.375 0.000 1.012 81 E CA -1.113 55.109 56.400 -0.296 0.000 0.800 81 E CB 0.631 30.305 29.700 -0.043 0.000 1.276 81 E HN 0.048 nan 8.360 nan 0.000 0.452 82 Y N 1.116 121.503 120.300 0.145 0.000 2.377 82 Y HA 0.350 4.903 4.550 0.006 0.000 0.330 82 Y C -0.340 175.558 175.900 -0.003 0.000 1.108 82 Y CA -0.155 58.017 58.100 0.121 0.000 1.308 82 Y CB 0.660 39.284 38.460 0.275 0.000 1.216 82 Y HN 0.427 nan 8.280 nan 0.000 0.518 83 F N 4.753 124.589 119.950 -0.191 0.000 2.529 83 F HA 0.648 5.183 4.527 0.014 0.000 0.320 83 F C -1.916 173.702 175.800 -0.303 0.000 1.118 83 F CA -1.481 56.429 58.000 -0.151 0.000 0.915 83 F CB 0.714 39.672 39.000 -0.071 0.000 1.161 83 F HN 0.256 nan 8.300 nan 0.000 0.445 84 F N 4.488 124.119 119.950 -0.531 0.000 2.518 84 F HA 0.250 4.780 4.527 0.005 0.000 0.323 84 F C 0.222 175.614 175.800 -0.680 0.000 1.129 84 F CA -0.939 56.882 58.000 -0.298 0.000 0.920 84 F CB 1.383 40.339 39.000 -0.073 0.000 1.160 84 F HN 0.373 nan 8.300 nan 0.000 0.440 85 D N 2.841 123.174 120.400 -0.112 0.000 2.870 85 D HA 0.092 4.737 4.640 0.008 0.000 0.241 85 D C 0.277 176.551 176.300 -0.043 0.000 1.234 85 D CA 0.077 54.059 54.000 -0.029 0.000 0.844 85 D CB -0.050 40.910 40.800 0.267 0.000 1.051 85 D HN 0.190 nan 8.370 nan 0.000 0.469 86 R N 0.080 120.528 120.500 -0.087 0.000 2.700 86 R HA 0.323 4.668 4.340 0.008 0.000 0.253 86 R C -0.123 176.171 176.300 -0.010 0.000 1.091 86 R CA -0.888 55.153 56.100 -0.098 0.000 1.104 86 R CB -0.466 29.729 30.300 -0.175 0.000 1.202 86 R HN 0.122 nan 8.270 nan 0.000 0.532 87 D N 1.372 121.789 120.400 0.029 0.000 2.458 87 D HA 0.016 4.661 4.640 0.008 0.000 0.243 87 D C -1.309 175.067 176.300 0.126 0.000 1.146 87 D CA -0.994 53.053 54.000 0.079 0.000 0.877 87 D CB 0.927 41.785 40.800 0.097 0.000 1.176 87 D HN 0.116 nan 8.370 nan 0.000 0.461 88 P HA -0.086 nan 4.420 nan 0.000 0.221 88 P C 0.985 178.463 177.300 0.296 0.000 1.155 88 P CA 0.534 63.763 63.100 0.215 0.000 0.812 88 P CB 0.334 32.146 31.700 0.186 0.000 0.801 89 E N 0.837 121.173 120.200 0.228 0.000 2.017 89 E HA -0.121 4.234 4.350 0.008 0.000 0.193 89 E C 2.057 178.791 176.600 0.223 0.000 0.997 89 E CA 1.193 57.736 56.400 0.238 0.000 0.804 89 E CB -1.404 28.423 29.700 0.211 0.000 0.757 89 E HN -0.114 nan 8.360 nan 0.000 0.448 90 V N 0.703 120.734 119.914 0.195 0.000 2.392 90 V HA -0.226 3.899 4.120 0.008 0.000 0.249 90 V C 2.207 178.337 176.094 0.060 0.000 1.059 90 V CA 1.888 64.291 62.300 0.172 0.000 1.051 90 V CB -0.656 31.290 31.823 0.206 0.000 0.658 90 V HN 0.339 nan 8.190 nan 0.000 0.455 91 F N 0.814 120.678 119.950 -0.144 0.000 2.184 91 F HA -0.289 4.236 4.527 -0.004 0.000 0.301 91 F C 2.527 178.049 175.800 -0.465 0.000 1.076 91 F CA 1.902 59.635 58.000 -0.446 0.000 1.295 91 F CB -0.174 38.506 39.000 -0.534 0.000 1.026 91 F HN 0.007 nan 8.300 nan 0.000 0.494 92 R N -0.685 119.824 120.500 0.015 0.000 2.113 92 R HA -0.262 4.083 4.340 0.008 0.000 0.244 92 R C 2.272 178.555 176.300 -0.029 0.000 1.142 92 R CA 2.126 58.266 56.100 0.067 0.000 0.953 92 R CB -1.024 29.403 30.300 0.213 0.000 0.860 92 R HN 0.396 nan 8.270 nan 0.000 0.438 93 C N -0.672 118.619 119.300 -0.014 0.000 2.453 93 C HA -0.038 4.427 4.460 0.008 0.000 0.277 93 C C 2.654 177.595 174.990 -0.081 0.000 1.262 93 C CA 0.255 59.288 59.018 0.026 0.000 1.718 93 C CB -0.722 27.095 27.740 0.128 0.000 2.031 93 C HN 0.319 nan 8.230 nan 0.000 0.480 94 V N 1.038 120.769 119.914 -0.304 0.000 2.282 94 V HA -0.233 3.892 4.120 0.008 0.000 0.249 94 V C 2.431 178.325 176.094 -0.334 0.000 1.057 94 V CA 2.078 64.106 62.300 -0.454 0.000 1.032 94 V CB -0.837 30.411 31.823 -0.959 0.000 0.645 94 V HN 0.465 nan 8.190 nan 0.000 0.447 95 L N 0.659 121.525 121.223 -0.595 0.000 1.994 95 L HA -0.146 4.199 4.340 0.008 0.000 0.208 95 L C 2.241 179.099 176.870 -0.020 0.000 1.071 95 L CA 1.915 56.531 54.840 -0.372 0.000 0.745 95 L CB -1.218 40.635 42.059 -0.344 0.000 0.892 95 L HN 0.329 nan 8.230 nan 0.000 0.431 96 N N -0.995 117.713 118.700 0.013 0.000 2.334 96 N HA -0.261 4.484 4.740 0.008 0.000 0.187 96 N C 1.866 177.449 175.510 0.122 0.000 1.016 96 N CA 1.561 54.669 53.050 0.097 0.000 0.879 96 N CB -0.263 38.297 38.487 0.121 0.000 0.965 96 N HN 0.463 nan 8.380 nan 0.000 0.438 97 F N 0.553 120.479 119.950 -0.040 0.000 2.259 97 F HA -0.133 4.396 4.527 0.004 0.000 0.298 97 F C 1.664 177.356 175.800 -0.179 0.000 1.088 97 F CA 0.979 58.887 58.000 -0.154 0.000 1.358 97 F CB -0.251 38.574 39.000 -0.292 0.000 1.040 97 F HN -0.062 nan 8.300 nan 0.000 0.505 98 Y N 0.545 120.719 120.300 -0.210 0.000 2.439 98 Y HA -0.029 4.525 4.550 0.008 0.000 0.292 98 Y C 2.355 178.213 175.900 -0.069 0.000 1.130 98 Y CA 0.997 58.999 58.100 -0.164 0.000 1.254 98 Y CB -0.481 37.959 38.460 -0.033 0.000 1.000 98 Y HN 0.004 nan 8.280 nan 0.000 0.554 99 R N -0.320 120.233 120.500 0.089 0.000 2.040 99 R HA 0.035 4.380 4.340 0.008 0.000 0.219 99 R C 0.849 177.171 176.300 0.037 0.000 1.216 99 R CA 1.230 57.385 56.100 0.091 0.000 0.952 99 R CB -0.908 29.458 30.300 0.109 0.000 0.833 99 R HN 0.154 nan 8.270 nan 0.000 0.456 100 T N -1.385 113.182 114.554 0.021 0.000 2.904 100 T HA 0.218 4.573 4.350 0.008 0.000 0.290 100 T C 1.409 176.038 174.700 -0.118 0.000 1.018 100 T CA -0.342 61.755 62.100 -0.005 0.000 1.075 100 T CB 1.617 70.519 68.868 0.056 0.000 0.986 100 T HN 0.368 nan 8.240 nan 0.000 0.523 101 G N 1.166 109.893 108.800 -0.123 0.000 2.485 101 G HA2 -0.130 3.835 3.960 0.008 0.000 0.221 101 G HA3 -0.130 3.835 3.960 0.008 0.000 0.221 101 G C 0.409 175.122 174.900 -0.311 0.000 1.115 101 G CA 0.321 45.291 45.100 -0.217 0.000 0.751 101 G HN 0.750 nan 8.290 nan 0.000 0.567 102 K N -0.002 120.298 120.400 -0.166 0.000 2.276 102 K HA 0.450 4.775 4.320 0.008 0.000 0.283 102 K C -0.897 175.635 176.600 -0.114 0.000 1.044 102 K CA -0.736 55.443 56.287 -0.180 0.000 0.944 102 K CB 2.054 34.377 32.500 -0.295 0.000 1.012 102 K HN 0.081 nan 8.250 nan 0.000 0.472 103 L N 4.318 125.559 121.223 0.031 0.000 2.257 103 L HA 0.206 4.551 4.340 0.008 0.000 0.290 103 L C -0.765 175.995 176.870 -0.183 0.000 1.044 103 L CA -0.012 54.838 54.840 0.017 0.000 0.810 103 L CB 0.255 42.235 42.059 -0.132 0.000 1.193 103 L HN 0.564 nan 8.230 nan 0.000 0.425 104 H N 4.002 123.136 119.070 0.105 0.000 2.479 104 H HA 0.191 4.752 4.556 0.008 0.000 0.335 104 H C -1.369 174.016 175.328 0.095 0.000 1.142 104 H CA -0.375 55.721 56.048 0.081 0.000 1.234 104 H CB 1.557 31.344 29.762 0.042 0.000 1.503 104 H HN 0.615 nan 8.280 nan 0.000 0.510 105 Y N 4.971 125.286 120.300 0.026 0.000 2.454 105 Y HA 0.212 4.772 4.550 0.017 0.000 0.345 105 Y C -2.171 173.573 175.900 -0.261 0.000 0.970 105 Y CA -3.017 54.945 58.100 -0.230 0.000 1.204 105 Y CB 0.691 39.064 38.460 -0.145 0.000 1.122 105 Y HN 0.347 nan 8.280 nan 0.000 0.514 106 P HA 0.028 nan 4.420 nan 0.000 0.258 106 P C 0.287 176.806 177.300 -1.301 0.000 1.214 106 P CA 0.316 62.842 63.100 -0.956 0.000 0.872 106 P CB 0.020 31.044 31.700 -1.126 0.000 0.890 107 R N 2.638 122.697 120.500 -0.735 0.000 2.500 107 R HA -0.087 4.257 4.340 0.008 0.000 0.212 107 R C 0.855 177.005 176.300 -0.250 0.000 1.330 107 R CA 1.277 57.079 56.100 -0.496 0.000 1.262 107 R CB -2.052 28.157 30.300 -0.153 0.000 0.998 107 R HN 0.763 nan 8.270 nan 0.000 0.484 108 Y N -4.079 116.027 120.300 -0.323 0.000 2.784 108 Y HA 0.408 4.965 4.550 0.012 0.000 0.267 108 Y C 0.478 176.300 175.900 -0.130 0.000 1.117 108 Y CA -1.050 56.951 58.100 -0.165 0.000 1.231 108 Y CB 0.097 38.486 38.460 -0.118 0.000 1.441 108 Y HN 0.065 nan 8.280 nan 0.000 0.469 109 E N 1.803 121.682 120.200 -0.535 0.000 2.436 109 E HA -0.016 4.339 4.350 0.008 0.000 0.262 109 E C -0.226 176.353 176.600 -0.034 0.000 1.063 109 E CA 0.304 56.572 56.400 -0.219 0.000 0.944 109 E CB 1.290 30.773 29.700 -0.362 0.000 0.950 109 E HN 0.498 nan 8.360 nan 0.000 0.444 110 C N 4.705 124.049 119.300 0.073 0.000 2.593 110 C HA 0.104 4.569 4.460 0.008 0.000 0.409 110 C C 2.283 177.381 174.990 0.179 0.000 1.304 110 C CA -0.879 58.208 59.018 0.115 0.000 2.007 110 C CB -0.819 26.977 27.740 0.093 0.000 2.614 110 C HN 0.681 nan 8.230 nan 0.000 0.585 111 I N 4.300 124.967 120.570 0.162 0.000 2.068 111 I HA -0.164 4.011 4.170 0.008 0.000 0.238 111 I C 2.704 178.935 176.117 0.190 0.000 1.046 111 I CA 2.403 63.788 61.300 0.141 0.000 1.306 111 I CB -1.616 36.349 38.000 -0.058 0.000 1.023 111 I HN 0.969 nan 8.210 nan 0.000 0.399 112 S N 0.423 116.187 115.700 0.106 0.000 2.365 112 S HA -0.228 4.247 4.470 0.008 0.000 0.225 112 S C 2.217 176.891 174.600 0.123 0.000 1.039 112 S CA 1.827 60.082 58.200 0.092 0.000 1.033 112 S CB -0.344 62.889 63.200 0.055 0.000 0.887 112 S HN 0.512 nan 8.310 nan 0.000 0.447 113 A N -0.210 122.694 122.820 0.140 0.000 1.958 113 A HA -0.156 4.169 4.320 0.008 0.000 0.221 113 A C 2.044 179.748 177.584 0.200 0.000 1.178 113 A CA 1.974 54.100 52.037 0.147 0.000 0.642 113 A CB -0.903 18.183 19.000 0.143 0.000 0.816 113 A HN 0.948 nan 8.150 nan 0.000 0.453 114 Y N -0.841 119.513 120.300 0.090 0.000 2.462 114 Y HA 0.139 4.691 4.550 0.004 0.000 0.253 114 Y C 1.256 177.207 175.900 0.085 0.000 1.095 114 Y CA 0.508 58.665 58.100 0.096 0.000 1.283 114 Y CB 0.413 38.953 38.460 0.132 0.000 1.138 114 Y HN 0.221 nan 8.280 nan 0.000 0.522 115 D N 0.908 121.361 120.400 0.088 0.000 2.103 115 D HA -0.152 4.492 4.640 0.008 0.000 0.199 115 D C 1.381 177.653 176.300 -0.046 0.000 0.978 115 D CA 1.593 55.574 54.000 -0.032 0.000 0.829 115 D CB -0.333 40.511 40.800 0.075 0.000 0.981 115 D HN 0.374 nan 8.370 nan 0.000 0.464 116 D N 0.880 121.288 120.400 0.013 0.000 2.126 116 D HA -0.157 4.488 4.640 0.008 0.000 0.190 116 D C 1.979 178.280 176.300 0.002 0.000 1.001 116 D CA 1.014 55.022 54.000 0.015 0.000 0.841 116 D CB -0.095 40.722 40.800 0.029 0.000 0.949 116 D HN 0.216 nan 8.370 nan 0.000 0.446 117 E N 0.007 120.207 120.200 -0.000 0.000 2.077 117 E HA -0.103 4.252 4.350 0.008 0.000 0.193 117 E C 2.530 179.170 176.600 0.067 0.000 0.989 117 E CA 0.328 56.747 56.400 0.032 0.000 0.800 117 E CB -0.284 29.484 29.700 0.114 0.000 0.746 117 E HN 0.370 nan 8.360 nan 0.000 0.452 118 L N 0.594 121.754 121.223 -0.104 0.000 2.083 118 L HA -0.165 4.180 4.340 0.008 0.000 0.209 118 L C 2.571 179.391 176.870 -0.082 0.000 1.083 118 L CA 1.049 55.792 54.840 -0.161 0.000 0.752 118 L CB -0.510 41.319 42.059 -0.382 0.000 0.899 118 L HN 0.068 nan 8.230 nan 0.000 0.433 119 A N -0.224 122.561 122.820 -0.060 0.000 1.902 119 A HA -0.263 4.062 4.320 0.008 0.000 0.217 119 A C 2.159 179.729 177.584 -0.025 0.000 1.181 119 A CA 1.440 53.453 52.037 -0.040 0.000 0.623 119 A CB -0.775 18.215 19.000 -0.017 0.000 0.818 119 A HN 0.392 nan 8.150 nan 0.000 0.443 120 F N -0.417 119.419 119.950 -0.190 0.000 2.075 120 F HA -0.206 4.328 4.527 0.012 0.000 0.297 120 F C 1.920 177.518 175.800 -0.337 0.000 1.113 120 F CA 1.871 59.690 58.000 -0.302 0.000 1.218 120 F CB -0.365 38.333 39.000 -0.504 0.000 0.984 120 F HN 0.301 nan 8.300 nan 0.000 0.472 121 Y N 0.496 120.798 120.300 0.003 0.000 2.578 121 Y HA 0.222 4.777 4.550 0.009 0.000 0.297 121 Y C 1.866 177.666 175.900 -0.167 0.000 1.176 121 Y CA 0.467 58.480 58.100 -0.146 0.000 1.315 121 Y CB -0.624 37.735 38.460 -0.169 0.000 1.031 121 Y HN 0.275 nan 8.280 nan 0.000 0.524 122 G N 0.493 109.259 108.800 -0.056 0.000 2.137 122 G HA2 -0.295 3.670 3.960 0.008 0.000 0.237 122 G HA3 -0.295 3.670 3.960 0.008 0.000 0.237 122 G C -0.271 174.566 174.900 -0.104 0.000 1.002 122 G CA -0.128 44.929 45.100 -0.072 0.000 0.702 122 G HN 0.225 nan 8.290 nan 0.000 0.515 123 I N 1.027 121.499 120.570 -0.164 0.000 2.353 123 I HA 0.387 4.562 4.170 0.008 0.000 0.293 123 I C 0.768 176.719 176.117 -0.277 0.000 0.992 123 I CA -0.894 60.220 61.300 -0.310 0.000 1.268 123 I CB 1.369 39.058 38.000 -0.518 0.000 1.387 123 I HN -0.039 nan 8.210 nan 0.000 0.478 124 L N 9.397 130.464 121.223 -0.260 0.000 2.367 124 L HA 0.193 4.538 4.340 0.008 0.000 0.275 124 L C -1.031 175.694 176.870 -0.241 0.000 1.129 124 L CA -1.169 53.553 54.840 -0.197 0.000 0.839 124 L CB 0.708 42.686 42.059 -0.134 0.000 1.133 124 L HN 0.415 nan 8.230 nan 0.000 0.453 125 P HA -0.238 nan 4.420 nan 0.000 0.224 125 P C 0.222 177.330 177.300 -0.320 0.000 1.153 125 P CA 1.581 64.551 63.100 -0.216 0.000 0.947 125 P CB 0.163 31.826 31.700 -0.062 0.000 0.790 126 E N -1.014 119.061 120.200 -0.207 0.000 3.351 126 E HA 0.293 4.647 4.350 0.008 0.000 0.220 126 E C 0.475 176.987 176.600 -0.148 0.000 1.150 126 E CA -0.248 56.032 56.400 -0.200 0.000 1.359 126 E CB -0.611 29.027 29.700 -0.102 0.000 1.365 126 E HN 0.220 nan 8.360 nan 0.000 0.434 127 I N 1.099 121.556 120.570 -0.188 0.000 3.749 127 I HA 0.115 4.290 4.170 0.008 0.000 0.314 127 I C 0.574 176.622 176.117 -0.116 0.000 1.267 127 I CA -0.275 60.950 61.300 -0.125 0.000 1.169 127 I CB -0.163 37.753 38.000 -0.140 0.000 1.009 127 I HN 0.420 nan 8.210 nan 0.000 0.444 128 I N 2.019 122.484 120.570 -0.174 0.000 2.683 128 I HA 0.035 4.210 4.170 0.008 0.000 0.286 128 I C 1.432 177.498 176.117 -0.085 0.000 1.175 128 I CA 0.023 61.233 61.300 -0.151 0.000 1.429 128 I CB 0.263 38.136 38.000 -0.212 0.000 1.371 128 I HN 0.121 nan 8.210 nan 0.000 0.569 129 G N 3.902 112.650 108.800 -0.086 0.000 2.699 129 G HA2 -0.036 3.928 3.960 0.008 0.000 0.246 129 G HA3 -0.036 3.928 3.960 0.008 0.000 0.246 129 G C 0.382 175.278 174.900 -0.006 0.000 1.219 129 G CA -0.321 44.748 45.100 -0.050 0.000 0.866 129 G HN 0.728 nan 8.290 nan 0.000 0.572 130 D N -0.888 119.520 120.400 0.012 0.000 2.218 130 D HA -0.155 4.490 4.640 0.008 0.000 0.204 130 D C 2.565 178.896 176.300 0.051 0.000 0.976 130 D CA 1.623 55.641 54.000 0.028 0.000 0.853 130 D CB -0.207 40.608 40.800 0.025 0.000 0.939 130 D HN 0.468 nan 8.370 nan 0.000 0.481 131 C N -0.985 118.357 119.300 0.070 0.000 2.425 131 C HA -0.040 4.425 4.460 0.008 0.000 0.277 131 C C 2.475 177.536 174.990 0.118 0.000 1.280 131 C CA -0.035 59.043 59.018 0.100 0.000 1.744 131 C CB -1.045 26.783 27.740 0.146 0.000 1.989 131 C HN 0.362 nan 8.230 nan 0.000 0.491 132 C N -1.267 118.109 119.300 0.127 0.000 2.964 132 C HA 0.282 4.747 4.460 0.008 0.000 0.358 132 C C 3.132 178.215 174.990 0.155 0.000 1.289 132 C CA 0.527 59.647 59.018 0.170 0.000 1.856 132 C CB -1.595 26.275 27.740 0.216 0.000 2.488 132 C HN 0.701 nan 8.230 nan 0.000 0.604 133 Y N 0.955 121.309 120.300 0.089 0.000 2.569 133 Y HA -0.098 4.457 4.550 0.008 0.000 0.293 133 Y C 2.162 178.129 175.900 0.112 0.000 1.144 133 Y CA 1.633 59.790 58.100 0.094 0.000 1.321 133 Y CB -0.625 37.856 38.460 0.035 0.000 0.982 133 Y HN 0.444 nan 8.280 nan 0.000 0.558 134 E N -0.281 119.976 120.200 0.095 0.000 2.028 134 E HA -0.153 4.202 4.350 0.008 0.000 0.191 134 E C 1.918 178.569 176.600 0.084 0.000 0.988 134 E CA 1.130 57.576 56.400 0.077 0.000 0.799 134 E CB -0.204 29.538 29.700 0.069 0.000 0.755 134 E HN 0.734 nan 8.360 nan 0.000 0.447 135 E N -0.055 120.221 120.200 0.127 0.000 2.216 135 E HA -0.119 4.236 4.350 0.008 0.000 0.192 135 E C 1.882 178.536 176.600 0.090 0.000 0.988 135 E CA 0.228 56.718 56.400 0.149 0.000 0.834 135 E CB -0.189 29.656 29.700 0.242 0.000 0.772 135 E HN 0.337 nan 8.360 nan 0.000 0.479 136 Y N 1.485 121.717 120.300 -0.114 0.000 2.274 136 Y HA -0.284 4.270 4.550 0.006 0.000 0.290 136 Y C 2.423 178.206 175.900 -0.196 0.000 1.145 136 Y CA 2.526 60.417 58.100 -0.348 0.000 1.203 136 Y CB 0.024 38.316 38.460 -0.281 0.000 0.984 136 Y HN 0.003 nan 8.280 nan 0.000 0.533 137 K N 0.170 120.533 120.400 -0.062 0.000 1.973 137 K HA -0.170 4.155 4.320 0.008 0.000 0.210 137 K C 1.653 178.183 176.600 -0.117 0.000 1.045 137 K CA 1.942 58.171 56.287 -0.097 0.000 0.937 137 K CB -1.382 31.111 32.500 -0.012 0.000 0.721 137 K HN 0.407 nan 8.250 nan 0.000 0.438 138 D N 0.050 120.418 120.400 -0.054 0.000 2.389 138 D HA -0.069 4.576 4.640 0.008 0.000 0.221 138 D C 1.108 177.380 176.300 -0.047 0.000 0.974 138 D CA 1.087 55.065 54.000 -0.036 0.000 0.923 138 D CB 0.041 40.841 40.800 0.000 0.000 0.892 138 D HN 0.665 nan 8.370 nan 0.000 0.518 139 R N -2.556 117.889 120.500 -0.091 0.000 2.661 139 R HA 0.486 4.831 4.340 0.008 0.000 0.429 139 R C 0.170 176.363 176.300 -0.179 0.000 1.044 139 R CA -0.520 55.527 56.100 -0.088 0.000 1.065 139 R CB 0.175 30.470 30.300 -0.008 0.000 1.377 139 R HN -0.071 nan 8.270 nan 0.000 0.600 140 K N 0.000 120.247 120.400 -0.255 0.000 2.780 140 K HA 0.000 4.325 4.320 0.008 0.000 0.191 140 K CA 0.000 56.108 56.287 -0.297 0.000 0.838 140 K CB 0.000 32.154 32.500 -0.577 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543