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 3mg5_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTLTKVKP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 16 G C 0.000 174.822 174.900 -0.129 0.000 0.946 16 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 17 I N 1.745 122.097 120.570 -0.363 0.000 2.585 17 I HA 0.081 4.259 4.170 0.014 0.000 0.254 17 I C 1.164 177.286 176.117 0.008 0.000 1.129 17 I CA 0.834 61.979 61.300 -0.257 0.000 1.455 17 I CB 0.011 37.658 38.000 -0.589 0.000 1.111 17 I HN -0.048 nan 8.210 nan 0.000 0.433 18 T N 1.955 116.429 114.554 -0.132 0.000 2.908 18 T HA 0.400 4.759 4.350 0.014 0.000 0.301 18 T C 0.303 174.943 174.700 -0.100 0.000 1.019 18 T CA 0.877 62.895 62.100 -0.137 0.000 1.152 18 T CB 0.481 69.262 68.868 -0.144 0.000 0.966 18 T HN 0.674 nan 8.240 nan 0.000 0.540 19 G N 2.798 111.509 108.800 -0.149 0.000 2.302 19 G HA2 0.161 4.129 3.960 0.014 0.000 0.276 19 G HA3 0.161 4.129 3.960 0.014 0.000 0.276 19 G C -0.799 173.939 174.900 -0.270 0.000 1.316 19 G CA -0.925 44.044 45.100 -0.218 0.000 0.988 19 G HN 0.698 nan 8.290 nan 0.000 0.479 20 T N 0.615 114.941 114.554 -0.380 0.000 2.799 20 T HA 0.623 4.982 4.350 0.014 0.000 0.286 20 T C -1.022 173.302 174.700 -0.627 0.000 0.973 20 T CA 0.280 62.118 62.100 -0.436 0.000 1.035 20 T CB 0.935 69.558 68.868 -0.409 0.000 0.932 20 T HN 0.482 nan 8.240 nan 0.000 0.469 21 W N 1.505 122.501 121.300 -0.507 0.000 2.962 21 W HA 0.635 5.305 4.660 0.017 0.000 0.341 21 W C -1.328 174.882 176.519 -0.516 0.000 1.155 21 W CA -0.954 56.194 57.345 -0.328 0.000 1.165 21 W CB 1.284 30.768 29.460 0.041 0.000 1.435 21 W HN 0.547 nan 8.180 nan 0.000 0.546 22 Y N 2.158 122.634 120.300 0.293 0.000 2.425 22 Y HA 0.316 4.878 4.550 0.020 0.000 0.344 22 Y C 0.424 176.442 175.900 0.197 0.000 0.969 22 Y CA -1.284 56.917 58.100 0.169 0.000 1.052 22 Y CB 1.265 39.783 38.460 0.096 0.000 1.215 22 Y HN 0.410 nan 8.280 nan 0.000 0.451 23 N N 0.947 119.824 118.700 0.295 0.000 2.604 23 N HA 0.081 4.830 4.740 0.014 0.000 0.297 23 N C 0.827 176.473 175.510 0.226 0.000 1.266 23 N CA -0.687 52.522 53.050 0.265 0.000 0.961 23 N CB 0.498 39.150 38.487 0.275 0.000 1.166 23 N HN 0.632 nan 8.380 nan 0.000 0.601 24 Q N -0.230 119.694 119.800 0.206 0.000 2.364 24 Q HA -0.017 4.332 4.340 0.014 0.000 0.207 24 Q C 1.064 177.145 176.000 0.136 0.000 0.970 24 Q CA 1.326 57.226 55.803 0.161 0.000 0.888 24 Q CB -0.605 28.225 28.738 0.154 0.000 0.951 24 Q HN 0.751 nan 8.270 nan 0.000 0.469 25 L N -0.355 120.958 121.223 0.151 0.000 2.558 25 L HA 0.273 4.621 4.340 0.014 0.000 0.225 25 L C 1.195 178.132 176.870 0.112 0.000 1.128 25 L CA 0.444 55.358 54.840 0.123 0.000 0.868 25 L CB -0.066 42.074 42.059 0.135 0.000 1.006 25 L HN 0.437 nan 8.230 nan 0.000 0.454 26 G N -0.511 108.367 108.800 0.131 0.000 2.157 26 G HA2 -0.247 3.721 3.960 0.014 0.000 0.239 26 G HA3 -0.247 3.721 3.960 0.014 0.000 0.239 26 G C 0.277 175.264 174.900 0.144 0.000 0.982 26 G CA 0.170 45.344 45.100 0.123 0.000 0.650 26 G HN 0.279 nan 8.290 nan 0.000 0.527 27 S N 0.271 116.058 115.700 0.146 0.000 2.593 27 S HA 0.611 5.090 4.470 0.014 0.000 0.269 27 S C 0.398 175.001 174.600 0.005 0.000 1.334 27 S CA 0.527 58.773 58.200 0.077 0.000 1.015 27 S CB 1.355 64.628 63.200 0.123 0.000 0.912 27 S HN 0.450 nan 8.310 nan 0.000 0.541 28 T N 2.786 117.241 114.554 -0.165 0.000 2.809 28 T HA 0.438 4.797 4.350 0.014 0.000 0.284 28 T C -1.119 173.340 174.700 -0.403 0.000 0.992 28 T CA -0.317 61.657 62.100 -0.209 0.000 0.957 28 T CB 0.365 69.180 68.868 -0.088 0.000 0.942 28 T HN 0.429 nan 8.240 nan 0.000 0.439 29 F N 4.914 124.563 119.950 -0.502 0.000 2.402 29 F HA 0.667 5.181 4.527 -0.021 0.000 0.355 29 F C -1.132 174.494 175.800 -0.290 0.000 1.123 29 F CA -1.660 56.066 58.000 -0.457 0.000 1.021 29 F CB 0.405 39.172 39.000 -0.389 0.000 1.160 29 F HN 0.448 nan 8.300 nan 0.000 0.451 30 I N 7.899 128.156 120.570 -0.523 0.000 2.382 30 I HA 0.489 4.668 4.170 0.014 0.000 0.286 30 I C -1.060 174.670 176.117 -0.645 0.000 1.002 30 I CA -0.976 60.029 61.300 -0.492 0.000 1.135 30 I CB 1.533 39.365 38.000 -0.280 0.000 1.288 30 I HN 0.472 nan 8.210 nan 0.000 0.448 31 V N 1.753 121.257 119.914 -0.683 0.000 2.925 31 V HA 0.681 4.810 4.120 0.014 0.000 0.311 31 V C -0.446 175.421 176.094 -0.378 0.000 1.104 31 V CA -0.534 61.373 62.300 -0.654 0.000 0.954 31 V CB 1.756 32.947 31.823 -1.053 0.000 1.022 31 V HN 0.695 nan 8.190 nan 0.000 0.427 32 T N 2.352 116.739 114.554 -0.278 0.000 2.792 32 T HA 0.768 5.126 4.350 0.014 0.000 0.280 32 T C -0.107 174.485 174.700 -0.180 0.000 0.990 32 T CA 0.239 62.221 62.100 -0.197 0.000 0.960 32 T CB 1.039 69.829 68.868 -0.131 0.000 0.939 32 T HN 1.788 nan 8.240 nan 0.000 0.439 33 A N 4.059 126.749 122.820 -0.215 0.000 2.260 33 A HA 0.721 5.049 4.320 0.014 0.000 0.312 33 A C 0.809 178.381 177.584 -0.019 0.000 1.321 33 A CA -0.420 51.465 52.037 -0.253 0.000 0.928 33 A CB 0.033 18.616 19.000 -0.696 0.000 1.158 33 A HN 1.112 nan 8.150 nan 0.000 0.542 34 G N 0.426 109.312 108.800 0.143 0.000 2.504 34 G HA2 0.481 4.450 3.960 0.014 0.000 0.288 34 G HA3 0.481 4.450 3.960 0.014 0.000 0.288 34 G C 1.026 176.037 174.900 0.186 0.000 1.182 34 G CA 0.074 45.249 45.100 0.125 0.000 0.894 34 G HN 1.207 nan 8.290 nan 0.000 0.521 35 A N 0.406 123.284 122.820 0.097 0.000 2.019 35 A HA -0.043 4.286 4.320 0.014 0.000 0.219 35 A C 1.810 179.410 177.584 0.026 0.000 1.164 35 A CA 1.934 54.014 52.037 0.072 0.000 0.644 35 A CB -0.261 18.762 19.000 0.039 0.000 0.805 35 A HN 0.642 nan 8.150 nan 0.000 0.449 36 D N -1.729 118.685 120.400 0.022 0.000 2.352 36 D HA 0.239 4.888 4.640 0.014 0.000 0.232 36 D C 1.153 177.417 176.300 -0.060 0.000 1.055 36 D CA 0.840 54.832 54.000 -0.013 0.000 0.891 36 D CB -0.766 40.036 40.800 0.004 0.000 0.897 36 D HN 0.739 nan 8.370 nan 0.000 0.529 37 G N -0.714 108.010 108.800 -0.128 0.000 2.176 37 G HA2 -0.171 3.797 3.960 0.014 0.000 0.253 37 G HA3 -0.171 3.797 3.960 0.014 0.000 0.253 37 G C 0.448 175.319 174.900 -0.048 0.000 0.979 37 G CA 0.146 45.025 45.100 -0.369 0.000 0.641 37 G HN 0.847 nan 8.290 nan 0.000 0.530 38 A N -0.026 122.875 122.820 0.134 0.000 2.316 38 A HA 0.806 5.135 4.320 0.014 0.000 0.284 38 A C 0.182 177.905 177.584 0.232 0.000 1.115 38 A CA -0.171 51.961 52.037 0.157 0.000 0.812 38 A CB 0.633 19.684 19.000 0.085 0.000 1.064 38 A HN 0.827 nan 8.150 nan 0.000 0.489 39 L N 1.742 123.066 121.223 0.169 0.000 2.341 39 L HA 0.601 4.949 4.340 0.014 0.000 0.278 39 L C -0.405 176.478 176.870 0.021 0.000 1.005 39 L CA -0.300 54.581 54.840 0.068 0.000 0.818 39 L CB 2.268 44.386 42.059 0.098 0.000 1.259 39 L HN 0.759 nan 8.230 nan 0.000 0.418 40 T N 1.238 115.758 114.554 -0.057 0.000 2.933 40 T HA 0.842 5.200 4.350 0.014 0.000 0.305 40 T C -0.021 174.598 174.700 -0.135 0.000 1.092 40 T CA -0.429 61.635 62.100 -0.060 0.000 1.008 40 T CB 2.363 71.208 68.868 -0.038 0.000 1.102 40 T HN 0.952 nan 8.240 nan 0.000 0.469 41 G N 1.316 110.046 108.800 -0.117 0.000 2.455 41 G HA2 0.537 4.505 3.960 0.014 0.000 0.223 41 G HA3 0.537 4.505 3.960 0.014 0.000 0.223 41 G C -1.054 173.791 174.900 -0.091 0.000 1.226 41 G CA 0.023 45.030 45.100 -0.156 0.000 0.948 41 G HN 1.150 nan 8.290 nan 0.000 0.478 42 T N -2.671 111.820 114.554 -0.106 0.000 2.903 42 T HA 0.706 5.065 4.350 0.014 0.000 0.299 42 T C -1.691 173.049 174.700 0.067 0.000 1.093 42 T CA -0.595 61.506 62.100 0.003 0.000 1.002 42 T CB 2.520 71.383 68.868 -0.009 0.000 1.127 42 T HN 1.112 nan 8.240 nan 0.000 0.488 43 Y N 0.369 120.715 120.300 0.077 0.000 2.425 43 Y HA 0.612 5.182 4.550 0.034 0.000 0.344 43 Y C -0.479 175.594 175.900 0.289 0.000 0.969 43 Y CA -0.741 57.452 58.100 0.154 0.000 1.052 43 Y CB 2.057 40.592 38.460 0.125 0.000 1.215 43 Y HN 0.967 nan 8.280 nan 0.000 0.451 44 E N 3.684 123.943 120.200 0.098 0.000 2.216 44 E HA 0.350 4.709 4.350 0.014 0.000 0.260 44 E C -1.499 175.251 176.600 0.250 0.000 0.880 44 E CA -0.515 56.050 56.400 0.276 0.000 0.765 44 E CB 1.345 31.121 29.700 0.127 0.000 1.174 44 E HN 0.523 nan 8.360 nan 0.000 0.417 45 S N 2.859 118.845 115.700 0.477 0.000 2.525 45 S HA 0.452 4.930 4.470 0.014 0.000 0.278 45 S C 0.777 175.483 174.600 0.176 0.000 1.234 45 S CA 0.134 58.547 58.200 0.355 0.000 1.058 45 S CB 1.315 64.655 63.200 0.234 0.000 0.983 45 S HN 0.644 nan 8.310 nan 0.000 0.495 46 A N 3.997 126.895 122.820 0.131 0.000 2.167 46 A HA 0.347 4.675 4.320 0.014 0.000 0.214 46 A C 0.783 178.390 177.584 0.040 0.000 1.151 46 A CA 0.851 52.937 52.037 0.081 0.000 0.735 46 A CB -0.488 18.561 19.000 0.081 0.000 0.802 46 A HN 1.229 nan 8.150 nan 0.000 0.467 47 V N -5.743 114.175 119.914 0.007 0.000 3.141 47 V HA 0.894 5.022 4.120 0.014 0.000 0.312 47 V C 0.338 176.346 176.094 -0.144 0.000 1.157 47 V CA -0.392 61.879 62.300 -0.050 0.000 1.041 47 V CB 0.779 32.577 31.823 -0.042 0.000 1.071 47 V HN 1.869 nan 8.190 nan 0.000 0.441 48 G N 1.738 110.447 108.800 -0.152 0.000 2.681 48 G HA2 -0.206 3.762 3.960 0.014 0.000 0.220 48 G HA3 -0.206 3.762 3.960 0.014 0.000 0.220 48 G C -0.319 174.455 174.900 -0.211 0.000 1.353 48 G CA 0.208 45.169 45.100 -0.231 0.000 0.872 48 G HN 1.697 nan 8.290 nan 0.000 0.557 49 N N 1.478 120.017 118.700 -0.267 0.000 2.968 49 N HA 0.591 5.340 4.740 0.014 0.000 0.271 49 N C 0.042 175.457 175.510 -0.157 0.000 1.174 49 N CA 0.943 53.891 53.050 -0.170 0.000 1.096 49 N CB -0.401 37.997 38.487 -0.148 0.000 1.403 49 N HN 1.549 nan 8.380 nan 0.000 0.522 50 A N 2.148 124.937 122.820 -0.052 0.000 2.566 50 A HA 0.606 4.935 4.320 0.014 0.000 0.297 50 A C -1.244 176.487 177.584 0.246 0.000 1.059 50 A CA -0.844 51.272 52.037 0.131 0.000 0.691 50 A CB 1.142 20.076 19.000 -0.109 0.000 1.282 50 A HN 0.543 nan 8.150 nan 0.000 0.401 51 E N 1.328 121.781 120.200 0.422 0.000 2.352 51 E HA 0.683 5.041 4.350 0.014 0.000 0.280 51 E C -0.093 176.645 176.600 0.230 0.000 0.930 51 E CA -0.119 56.424 56.400 0.238 0.000 0.765 51 E CB 1.624 31.377 29.700 0.089 0.000 1.219 51 E HN 1.902 nan 8.360 nan 0.000 0.434 52 S N 0.759 116.541 115.700 0.136 0.000 3.443 52 S HA -0.225 4.253 4.470 0.014 0.000 0.635 52 S C -0.415 174.261 174.600 0.126 0.000 2.555 52 S CA 0.749 59.002 58.200 0.088 0.000 2.778 52 S CB -0.332 62.908 63.200 0.066 0.000 0.331 52 S HN 0.721 nan 8.310 nan 0.000 1.765 53 R N 0.007 120.526 120.500 0.032 0.000 2.457 53 R HA 0.608 4.957 4.340 0.014 0.000 0.284 53 R C -1.067 175.130 176.300 -0.171 0.000 1.024 53 R CA -0.195 55.938 56.100 0.056 0.000 1.025 53 R CB 0.656 30.980 30.300 0.040 0.000 1.063 53 R HN 0.487 nan 8.270 nan 0.000 0.493 54 Y N -0.130 120.253 120.300 0.138 0.000 2.485 54 Y HA 0.269 4.810 4.550 -0.015 0.000 0.345 54 Y C 0.068 175.976 175.900 0.013 0.000 0.998 54 Y CA -1.123 57.013 58.100 0.061 0.000 1.059 54 Y CB 1.641 40.093 38.460 -0.013 0.000 1.234 54 Y HN 0.184 nan 8.280 nan 0.000 0.461 55 V N 4.639 124.620 119.914 0.111 0.000 2.655 55 V HA 0.095 4.224 4.120 0.014 0.000 0.300 55 V C -0.166 175.965 176.094 0.061 0.000 1.044 55 V CA -0.009 62.325 62.300 0.056 0.000 1.095 55 V CB 0.108 31.948 31.823 0.028 0.000 0.952 55 V HN 0.556 nan 8.190 nan 0.000 0.485 56 L N 3.278 124.538 121.223 0.062 0.000 2.341 56 L HA 1.012 5.361 4.340 0.014 0.000 0.267 56 L C -0.415 176.507 176.870 0.086 0.000 1.009 56 L CA -0.199 54.703 54.840 0.104 0.000 0.819 56 L CB 2.308 44.463 42.059 0.160 0.000 1.323 56 L HN 0.525 nan 8.230 nan 0.000 0.425 57 T N 0.259 114.899 114.554 0.142 0.000 2.916 57 T HA 0.912 5.270 4.350 0.014 0.000 0.305 57 T C -0.481 174.348 174.700 0.215 0.000 1.119 57 T CA 0.158 62.335 62.100 0.129 0.000 1.008 57 T CB 1.497 70.416 68.868 0.085 0.000 1.129 57 T HN 1.344 nan 8.240 nan 0.000 0.480 58 G N 2.527 111.450 108.800 0.205 0.000 2.570 58 G HA2 0.685 4.654 3.960 0.014 0.000 0.310 58 G HA3 0.685 4.654 3.960 0.014 0.000 0.310 58 G C -1.977 173.049 174.900 0.210 0.000 1.266 58 G CA -0.733 44.520 45.100 0.255 0.000 0.825 58 G HN 0.715 nan 8.290 nan 0.000 0.483 59 R N -1.122 119.520 120.500 0.236 0.000 2.740 59 R HA 0.599 4.947 4.340 0.014 0.000 0.273 59 R C -1.655 174.814 176.300 0.281 0.000 0.998 59 R CA -0.685 55.535 56.100 0.199 0.000 0.900 59 R CB 1.632 31.993 30.300 0.101 0.000 1.223 59 R HN 0.908 nan 8.270 nan 0.000 0.466 60 Y N -2.257 118.086 120.300 0.072 0.000 2.588 60 Y HA 0.420 4.974 4.550 0.007 0.000 0.343 60 Y C -0.730 175.200 175.900 0.049 0.000 1.065 60 Y CA -1.367 56.775 58.100 0.069 0.000 1.038 60 Y CB 1.359 39.850 38.460 0.051 0.000 1.297 60 Y HN 0.403 nan 8.280 nan 0.000 0.467 61 D N 1.796 122.191 120.400 -0.008 0.000 2.342 61 D HA 0.077 4.726 4.640 0.014 0.000 0.260 61 D C 0.813 177.025 176.300 -0.146 0.000 1.278 61 D CA 0.600 54.549 54.000 -0.085 0.000 0.910 61 D CB 1.018 41.847 40.800 0.048 0.000 1.079 61 D HN 0.687 nan 8.370 nan 0.000 0.496 62 S N 2.346 117.835 115.700 -0.351 0.000 2.603 62 S HA 0.218 4.697 4.470 0.014 0.000 0.220 62 S C 0.757 175.348 174.600 -0.015 0.000 0.967 62 S CA -0.081 57.978 58.200 -0.236 0.000 0.920 62 S CB 0.294 63.297 63.200 -0.328 0.000 0.773 62 S HN 0.460 nan 8.310 nan 0.000 0.529 63 A N 2.445 125.262 122.820 -0.005 0.000 3.266 63 A HA 0.597 4.925 4.320 0.014 0.000 0.310 63 A C -2.680 174.931 177.584 0.044 0.000 1.066 63 A CA -1.261 50.792 52.037 0.026 0.000 0.839 63 A CB 0.473 19.476 19.000 0.005 0.000 1.192 63 A HN 0.358 nan 8.150 nan 0.000 0.496 64 P HA 0.400 nan 4.420 nan 0.000 0.273 64 P C 0.406 177.745 177.300 0.065 0.000 1.250 64 P CA -0.075 63.075 63.100 0.084 0.000 0.793 64 P CB 0.694 32.470 31.700 0.127 0.000 1.011 65 A N 0.777 123.632 122.820 0.059 0.000 2.531 65 A HA 0.154 4.482 4.320 0.014 0.000 0.236 65 A C 1.690 179.302 177.584 0.046 0.000 1.062 65 A CA 0.563 52.627 52.037 0.045 0.000 0.760 65 A CB -0.803 18.221 19.000 0.040 0.000 0.995 65 A HN 0.689 nan 8.150 nan 0.000 0.501 66 T N -0.268 114.308 114.554 0.036 0.000 2.897 66 T HA -0.120 4.238 4.350 0.014 0.000 0.271 66 T C 0.551 175.271 174.700 0.033 0.000 1.084 66 T CA 1.310 63.430 62.100 0.034 0.000 1.123 66 T CB -0.775 68.109 68.868 0.027 0.000 0.865 66 T HN 0.852 nan 8.240 nan 0.000 0.496 67 D N 1.143 121.562 120.400 0.032 0.000 2.478 67 D HA 0.364 5.012 4.640 0.014 0.000 0.274 67 D C 1.170 177.489 176.300 0.032 0.000 1.234 67 D CA -0.555 53.462 54.000 0.028 0.000 1.069 67 D CB -0.208 40.605 40.800 0.023 0.000 1.113 67 D HN 0.101 nan 8.370 nan 0.000 0.571 68 G N -0.612 108.204 108.800 0.027 0.000 3.325 68 G HA2 0.249 4.217 3.960 0.014 0.000 0.242 68 G HA3 0.249 4.217 3.960 0.014 0.000 0.242 68 G C -0.184 174.731 174.900 0.025 0.000 1.120 68 G CA -0.289 44.827 45.100 0.025 0.000 1.778 68 G HN 0.276 nan 8.290 nan 0.000 0.610 69 S N -0.900 114.820 115.700 0.034 0.000 2.608 69 S HA 0.677 5.156 4.470 0.014 0.000 0.291 69 S C 0.929 175.557 174.600 0.048 0.000 1.146 69 S CA -0.294 57.927 58.200 0.036 0.000 1.043 69 S CB 1.732 64.955 63.200 0.038 0.000 1.037 69 S HN 0.489 nan 8.310 nan 0.000 0.520 70 G N 0.827 109.653 108.800 0.044 0.000 2.667 70 G HA2 0.359 4.327 3.960 0.014 0.000 0.250 70 G HA3 0.359 4.327 3.960 0.014 0.000 0.250 70 G C -0.577 174.394 174.900 0.117 0.000 1.212 70 G CA -0.308 44.828 45.100 0.061 0.000 0.874 70 G HN 0.569 nan 8.290 nan 0.000 0.561 71 T N 1.012 115.683 114.554 0.195 0.000 2.738 71 T HA 0.531 4.890 4.350 0.014 0.000 0.298 71 T C 0.656 175.484 174.700 0.214 0.000 0.962 71 T CA 0.016 62.259 62.100 0.238 0.000 0.972 71 T CB 1.024 70.108 68.868 0.360 0.000 0.928 71 T HN 0.817 nan 8.240 nan 0.000 0.474 72 A N 4.430 127.348 122.820 0.164 0.000 2.462 72 A HA 0.740 5.069 4.320 0.014 0.000 0.243 72 A C 0.101 177.800 177.584 0.191 0.000 1.076 72 A CA -0.454 51.671 52.037 0.146 0.000 0.773 72 A CB -0.077 18.983 19.000 0.100 0.000 1.010 72 A HN 0.989 nan 8.150 nan 0.000 0.493 73 L N -0.636 120.704 121.223 0.196 0.000 2.671 73 L HA 0.985 5.333 4.340 0.014 0.000 0.259 73 L C -0.378 176.634 176.870 0.237 0.000 1.021 73 L CA -0.523 54.471 54.840 0.256 0.000 0.871 73 L CB 1.713 43.963 42.059 0.319 0.000 1.472 73 L HN 1.132 nan 8.230 nan 0.000 0.410 74 G N -0.152 108.825 108.800 0.294 0.000 2.698 74 G HA2 0.670 4.638 3.960 0.014 0.000 0.293 74 G HA3 0.670 4.638 3.960 0.014 0.000 0.293 74 G C -2.460 172.688 174.900 0.413 0.000 1.437 74 G CA -0.256 44.982 45.100 0.231 0.000 0.852 74 G HN 1.295 nan 8.290 nan 0.000 0.499 75 W N -0.473 120.917 121.300 0.151 0.000 3.074 75 W HA 0.798 5.396 4.660 -0.102 0.000 0.332 75 W C -1.110 175.534 176.519 0.208 0.000 1.253 75 W CA -1.258 56.173 57.345 0.143 0.000 1.180 75 W CB 1.093 30.622 29.460 0.115 0.000 1.445 75 W HN 0.596 nan 8.180 nan 0.000 0.573 76 T N 1.872 116.623 114.554 0.328 0.000 2.861 76 T HA 0.608 4.966 4.350 0.014 0.000 0.287 76 T C -1.383 173.422 174.700 0.175 0.000 1.003 76 T CA -0.630 61.573 62.100 0.172 0.000 0.977 76 T CB 1.790 70.700 68.868 0.070 0.000 0.996 76 T HN 0.431 nan 8.240 nan 0.000 0.448 77 V N 2.257 122.178 119.914 0.012 0.000 2.487 77 V HA 0.731 4.860 4.120 0.014 0.000 0.298 77 V C 0.079 175.843 176.094 -0.550 0.000 1.028 77 V CA -1.008 61.090 62.300 -0.338 0.000 0.860 77 V CB 1.509 32.870 31.823 -0.770 0.000 0.991 77 V HN 1.107 nan 8.190 nan 0.000 0.427 78 A N 4.051 126.658 122.820 -0.355 0.000 2.289 78 A HA 0.545 4.874 4.320 0.014 0.000 0.298 78 A C -0.533 176.881 177.584 -0.283 0.000 1.208 78 A CA -0.394 51.490 52.037 -0.255 0.000 0.845 78 A CB 0.169 19.139 19.000 -0.051 0.000 1.125 78 A HN 0.937 nan 8.150 nan 0.000 0.517 79 W N 2.568 123.832 121.300 -0.060 0.000 1.694 79 W HA 0.347 5.153 4.660 0.244 0.000 0.425 79 W C 0.734 177.312 176.519 0.099 0.000 0.615 79 W CA -0.018 57.205 57.345 -0.204 0.000 2.237 79 W CB 0.147 29.410 29.460 -0.327 0.000 1.478 79 W HN 0.607 nan 8.180 nan 0.000 0.427 80 K N 2.868 123.509 120.400 0.402 0.000 2.426 80 K HA 0.249 4.577 4.320 0.014 0.000 0.254 80 K C -0.356 176.417 176.600 0.290 0.000 0.936 80 K CA -0.486 55.989 56.287 0.313 0.000 0.801 80 K CB 0.765 33.355 32.500 0.149 0.000 1.139 80 K HN 0.174 nan 8.250 nan 0.000 0.424 81 N N 1.851 120.632 118.700 0.136 0.000 3.343 81 N HA 0.205 4.953 4.740 0.014 0.000 0.330 81 N C -0.014 175.391 175.510 -0.176 0.000 1.560 81 N CA -0.673 52.302 53.050 -0.126 0.000 0.752 81 N CB -0.042 38.161 38.487 -0.473 0.000 1.863 81 N HN 0.346 nan 8.380 nan 0.000 0.636 82 N N -1.206 117.262 118.700 -0.387 0.000 2.443 82 N HA -0.026 4.722 4.740 0.014 0.000 0.184 82 N C 0.330 175.559 175.510 -0.468 0.000 1.037 82 N CA 1.102 53.854 53.050 -0.498 0.000 0.896 82 N CB -0.298 37.750 38.487 -0.731 0.000 0.959 82 N HN 0.473 nan 8.380 nan 0.000 0.442 83 Y N -0.145 120.134 120.300 -0.034 0.000 2.539 83 Y HA 0.267 4.824 4.550 0.011 0.000 0.284 83 Y C 0.845 176.759 175.900 0.024 0.000 1.134 83 Y CA -0.113 57.983 58.100 -0.008 0.000 1.251 83 Y CB 0.376 38.825 38.460 -0.018 0.000 1.260 83 Y HN -0.044 nan 8.280 nan 0.000 0.528 84 R N -0.557 120.062 120.500 0.199 0.000 2.781 84 R HA 0.531 4.879 4.340 0.014 0.000 0.269 84 R C -1.753 174.638 176.300 0.152 0.000 1.025 84 R CA -0.997 55.196 56.100 0.153 0.000 0.914 84 R CB 1.159 31.555 30.300 0.160 0.000 1.236 84 R HN -0.156 nan 8.270 nan 0.000 0.465 85 N N -0.181 118.542 118.700 0.037 0.000 2.504 85 N HA 0.352 5.100 4.740 0.014 0.000 0.280 85 N C -0.709 174.646 175.510 -0.258 0.000 1.052 85 N CA -0.365 52.641 53.050 -0.074 0.000 0.887 85 N CB 2.170 40.548 38.487 -0.181 0.000 1.323 85 N HN 0.769 nan 8.380 nan 0.000 0.509 86 A N 2.241 125.004 122.820 -0.096 0.000 2.251 86 A HA 0.107 4.436 4.320 0.014 0.000 0.209 86 A C 0.006 177.554 177.584 -0.061 0.000 1.187 86 A CA 0.256 52.232 52.037 -0.103 0.000 0.823 86 A CB -0.527 18.436 19.000 -0.063 0.000 0.846 86 A HN 0.814 nan 8.150 nan 0.000 0.486 87 H N 0.190 119.315 119.070 0.092 0.000 2.748 87 H HA -0.141 4.423 4.556 0.013 0.000 0.322 87 H C 0.114 175.478 175.328 0.060 0.000 1.208 87 H CA 0.806 56.893 56.048 0.065 0.000 1.151 87 H CB -2.187 27.596 29.762 0.036 0.000 1.505 87 H HN 0.847 nan 8.280 nan 0.000 0.429 88 S N -1.704 114.109 115.700 0.188 0.000 2.615 88 S HA 0.929 5.407 4.470 0.014 0.000 0.269 88 S C -0.798 173.962 174.600 0.265 0.000 1.161 88 S CA -0.448 57.860 58.200 0.179 0.000 0.817 88 S CB 3.112 66.379 63.200 0.112 0.000 1.131 88 S HN 1.047 nan 8.310 nan 0.000 0.467 89 A N 0.660 123.603 122.820 0.207 0.000 2.517 89 A HA 0.802 5.130 4.320 0.014 0.000 0.297 89 A C -0.698 176.911 177.584 0.042 0.000 1.050 89 A CA -0.688 51.392 52.037 0.073 0.000 0.694 89 A CB 1.596 20.588 19.000 -0.012 0.000 1.277 89 A HN 0.876 nan 8.150 nan 0.000 0.400 90 T N 2.072 116.586 114.554 -0.066 0.000 2.829 90 T HA 0.721 5.079 4.350 0.014 0.000 0.280 90 T C 0.037 174.483 174.700 -0.423 0.000 0.999 90 T CA -0.079 61.822 62.100 -0.332 0.000 0.983 90 T CB 1.445 69.903 68.868 -0.684 0.000 0.968 90 T HN 1.070 nan 8.240 nan 0.000 0.446 91 T N 0.131 114.433 114.554 -0.420 0.000 2.856 91 T HA 0.631 4.990 4.350 0.014 0.000 0.283 91 T C -1.013 173.407 174.700 -0.465 0.000 1.008 91 T CA -0.881 61.035 62.100 -0.308 0.000 0.997 91 T CB 1.205 69.986 68.868 -0.146 0.000 0.992 91 T HN 0.567 nan 8.240 nan 0.000 0.454 92 W N 1.653 122.566 121.300 -0.644 0.000 2.529 92 W HA 0.575 5.182 4.660 -0.087 0.000 0.321 92 W C -0.020 176.157 176.519 -0.570 0.000 1.047 92 W CA -0.883 56.026 57.345 -0.726 0.000 1.216 92 W CB 2.248 30.756 29.460 -1.585 0.000 1.357 92 W HN 0.704 nan 8.180 nan 0.000 0.489 93 S N 1.910 117.550 115.700 -0.100 0.000 2.519 93 S HA 0.877 5.356 4.470 0.014 0.000 0.309 93 S C -0.108 174.496 174.600 0.007 0.000 1.100 93 S CA -0.045 58.133 58.200 -0.037 0.000 1.059 93 S CB 1.347 64.529 63.200 -0.029 0.000 1.008 93 S HN 0.749 nan 8.310 nan 0.000 0.478 94 G N 2.683 111.514 108.800 0.052 0.000 2.500 94 G HA2 0.548 4.516 3.960 0.014 0.000 0.299 94 G HA3 0.548 4.516 3.960 0.014 0.000 0.299 94 G C -2.097 172.867 174.900 0.106 0.000 1.242 94 G CA -0.666 44.480 45.100 0.077 0.000 0.859 94 G HN 0.868 nan 8.290 nan 0.000 0.481 95 Q N -1.259 118.605 119.800 0.107 0.000 2.345 95 Q HA 0.608 4.957 4.340 0.014 0.000 0.275 95 Q C -1.951 174.125 176.000 0.126 0.000 1.063 95 Q CA -1.056 54.822 55.803 0.123 0.000 0.819 95 Q CB 2.621 31.412 28.738 0.089 0.000 1.356 95 Q HN 0.753 nan 8.270 nan 0.000 0.418 96 Y N 2.022 122.339 120.300 0.029 0.000 2.327 96 Y HA 0.536 5.095 4.550 0.014 0.000 0.336 96 Y C -1.419 174.510 175.900 0.047 0.000 1.035 96 Y CA -0.518 57.580 58.100 -0.005 0.000 1.165 96 Y CB 1.283 39.728 38.460 -0.025 0.000 1.181 96 Y HN 0.497 nan 8.280 nan 0.000 0.494 97 V N 7.593 127.162 119.914 -0.575 0.000 2.376 97 V HA 0.528 4.656 4.120 0.014 0.000 0.287 97 V C 0.658 176.327 176.094 -0.709 0.000 1.015 97 V CA -0.400 61.615 62.300 -0.474 0.000 0.834 97 V CB 0.770 32.489 31.823 -0.173 0.000 1.001 97 V HN 1.076 nan 8.190 nan 0.000 0.428 98 G N 2.582 110.973 108.800 -0.683 0.000 2.535 98 G HA2 0.729 4.697 3.960 0.014 0.000 0.282 98 G HA3 0.729 4.697 3.960 0.014 0.000 0.282 98 G C 0.336 175.187 174.900 -0.081 0.000 1.350 98 G CA 0.257 45.155 45.100 -0.337 0.000 1.039 98 G HN 1.588 nan 8.290 nan 0.000 0.509 99 G N -2.400 106.416 108.800 0.027 0.000 2.409 99 G HA2 0.376 4.344 3.960 0.014 0.000 0.421 99 G HA3 0.376 4.344 3.960 0.014 0.000 0.421 99 G C 0.973 175.897 174.900 0.040 0.000 1.259 99 G CA 0.575 45.693 45.100 0.030 0.000 1.011 99 G HN 1.667 nan 8.290 nan 0.000 0.497 100 A N -0.680 122.158 122.820 0.030 0.000 1.933 100 A HA 0.235 4.564 4.320 0.014 0.000 0.218 100 A C 1.294 178.898 177.584 0.032 0.000 1.175 100 A CA 2.221 54.273 52.037 0.027 0.000 0.628 100 A CB -0.249 18.763 19.000 0.020 0.000 0.814 100 A HN 0.655 nan 8.150 nan 0.000 0.444 101 E N 0.369 120.592 120.200 0.038 0.000 2.884 101 E HA 0.475 4.834 4.350 0.014 0.000 0.221 101 E C -0.361 176.286 176.600 0.079 0.000 1.137 101 E CA -0.442 55.991 56.400 0.056 0.000 1.160 101 E CB 0.617 30.346 29.700 0.049 0.000 1.385 101 E HN 0.508 nan 8.360 nan 0.000 0.442 102 A N 2.453 125.339 122.820 0.109 0.000 2.483 102 A HA 0.292 4.621 4.320 0.014 0.000 0.238 102 A C 0.236 178.012 177.584 0.320 0.000 1.070 102 A CA 0.131 52.273 52.037 0.175 0.000 0.770 102 A CB 0.459 19.641 19.000 0.303 0.000 1.008 102 A HN 0.338 nan 8.150 nan 0.000 0.497 103 R N 0.727 121.372 120.500 0.241 0.000 2.668 103 R HA 0.488 4.837 4.340 0.014 0.000 0.272 103 R C -1.610 174.715 176.300 0.042 0.000 1.019 103 R CA -0.507 55.730 56.100 0.228 0.000 0.894 103 R CB 1.707 32.073 30.300 0.110 0.000 1.228 103 R HN 0.694 nan 8.270 nan 0.000 0.460 104 I N 2.589 123.131 120.570 -0.046 0.000 2.354 104 I HA 0.276 4.454 4.170 0.014 0.000 0.286 104 I C -0.382 175.763 176.117 0.048 0.000 1.007 104 I CA -0.732 60.514 61.300 -0.090 0.000 1.167 104 I CB 1.402 39.211 38.000 -0.319 0.000 1.320 104 I HN 0.171 nan 8.210 nan 0.000 0.458 105 N N 5.195 123.939 118.700 0.072 0.000 2.425 105 N HA 0.413 5.162 4.740 0.014 0.000 0.268 105 N C -0.321 175.258 175.510 0.115 0.000 0.991 105 N CA -0.228 52.884 53.050 0.102 0.000 0.931 105 N CB 2.047 40.578 38.487 0.073 0.000 1.130 105 N HN 0.642 nan 8.380 nan 0.000 0.493 106 T N -0.926 113.726 114.554 0.163 0.000 2.916 106 T HA 0.539 4.897 4.350 0.014 0.000 0.292 106 T C -0.443 174.350 174.700 0.154 0.000 1.064 106 T CA -0.833 61.365 62.100 0.163 0.000 1.011 106 T CB 2.092 71.103 68.868 0.238 0.000 1.152 106 T HN 0.284 nan 8.240 nan 0.000 0.510 107 Q N 0.718 120.557 119.800 0.065 0.000 2.348 107 Q HA 0.628 4.977 4.340 0.014 0.000 0.271 107 Q C -1.096 174.867 176.000 -0.061 0.000 1.067 107 Q CA -1.031 54.740 55.803 -0.053 0.000 0.839 107 Q CB 2.419 31.096 28.738 -0.101 0.000 1.354 107 Q HN 0.842 nan 8.270 nan 0.000 0.447 108 W N 1.262 122.423 121.300 -0.231 0.000 3.031 108 W HA 0.739 5.416 4.660 0.028 0.000 0.337 108 W C -2.139 174.163 176.519 -0.361 0.000 1.187 108 W CA -1.030 56.030 57.345 -0.474 0.000 1.166 108 W CB 0.748 29.636 29.460 -0.953 0.000 1.437 108 W HN 0.434 nan 8.180 nan 0.000 0.551 109 L N 3.550 124.788 121.223 0.026 0.000 2.406 109 L HA 0.376 4.725 4.340 0.014 0.000 0.272 109 L C -0.978 175.906 176.870 0.023 0.000 0.980 109 L CA -0.941 53.916 54.840 0.029 0.000 0.831 109 L CB 1.927 43.950 42.059 -0.059 0.000 1.253 109 L HN 0.294 nan 8.230 nan 0.000 0.406 110 L N 3.344 124.640 121.223 0.121 0.000 2.295 110 L HA 0.546 4.894 4.340 0.014 0.000 0.281 110 L C -0.394 176.476 176.870 -0.000 0.000 1.018 110 L CA 0.291 55.133 54.840 0.003 0.000 0.841 110 L CB 1.396 43.425 42.059 -0.051 0.000 1.218 110 L HN 0.457 nan 8.230 nan 0.000 0.424 111 T N 3.214 117.761 114.554 -0.011 0.000 2.767 111 T HA 0.501 4.860 4.350 0.014 0.000 0.284 111 T C 0.042 174.742 174.700 0.001 0.000 0.973 111 T CA -0.334 61.757 62.100 -0.014 0.000 0.996 111 T CB 0.952 69.811 68.868 -0.015 0.000 0.927 111 T HN 0.639 nan 8.240 nan 0.000 0.456 112 S N 1.845 117.535 115.700 -0.018 0.000 2.541 112 S HA 0.591 5.069 4.470 0.014 0.000 0.283 112 S C 0.891 175.489 174.600 -0.002 0.000 1.196 112 S CA -0.898 57.301 58.200 -0.002 0.000 1.062 112 S CB 1.224 64.406 63.200 -0.030 0.000 1.009 112 S HN 0.897 nan 8.310 nan 0.000 0.502 113 G N 2.048 110.864 108.800 0.027 0.000 2.365 113 G HA2 0.437 4.406 3.960 0.014 0.000 0.249 113 G HA3 0.437 4.406 3.960 0.014 0.000 0.249 113 G C 0.094 174.980 174.900 -0.023 0.000 1.288 113 G CA -0.172 44.930 45.100 0.002 0.000 0.887 113 G HN 0.725 nan 8.290 nan 0.000 0.524 114 T N -1.138 113.395 114.554 -0.036 0.000 2.841 114 T HA 0.704 5.063 4.350 0.014 0.000 0.296 114 T C 0.462 175.141 174.700 -0.034 0.000 1.166 114 T CA -0.162 61.910 62.100 -0.047 0.000 1.007 114 T CB 1.390 70.212 68.868 -0.075 0.000 1.253 114 T HN 0.857 nan 8.240 nan 0.000 0.511 115 T N -0.242 114.296 114.554 -0.027 0.000 2.748 115 T HA 0.254 4.612 4.350 0.014 0.000 0.304 115 T C 1.066 175.768 174.700 0.003 0.000 1.041 115 T CA -0.412 61.682 62.100 -0.010 0.000 1.033 115 T CB 0.304 69.172 68.868 0.001 0.000 0.995 115 T HN 0.630 nan 8.240 nan 0.000 0.536 116 E N 0.771 120.980 120.200 0.016 0.000 2.110 116 E HA -0.086 4.273 4.350 0.014 0.000 0.193 116 E C 2.481 179.121 176.600 0.065 0.000 0.988 116 E CA 1.423 57.843 56.400 0.033 0.000 0.804 116 E CB -0.907 28.810 29.700 0.028 0.000 0.745 116 E HN 0.838 nan 8.360 nan 0.000 0.458 117 A N 1.581 124.443 122.820 0.069 0.000 1.978 117 A HA -0.162 4.167 4.320 0.014 0.000 0.220 117 A C 1.704 179.407 177.584 0.198 0.000 1.170 117 A CA 1.356 53.463 52.037 0.116 0.000 0.636 117 A CB -0.216 18.837 19.000 0.089 0.000 0.810 117 A HN 0.108 nan 8.150 nan 0.000 0.448 118 N N -0.580 118.176 118.700 0.094 0.000 2.230 118 N HA 0.246 4.995 4.740 0.014 0.000 0.202 118 N C 1.388 176.786 175.510 -0.186 0.000 1.119 118 N CA 0.752 53.783 53.050 -0.032 0.000 0.851 118 N CB 0.095 38.528 38.487 -0.091 0.000 0.990 118 N HN 0.427 nan 8.380 nan 0.000 0.497 119 A N 1.340 124.147 122.820 -0.022 0.000 1.978 119 A HA -0.138 4.191 4.320 0.014 0.000 0.220 119 A C 1.925 179.479 177.584 -0.049 0.000 1.170 119 A CA 0.922 52.937 52.037 -0.037 0.000 0.636 119 A CB -0.967 18.051 19.000 0.029 0.000 0.810 119 A HN 0.640 nan 8.150 nan 0.000 0.448 120 W N 1.381 122.677 121.300 -0.007 0.000 2.364 120 W HA -0.169 4.502 4.660 0.019 0.000 0.281 120 W C 0.815 177.329 176.519 -0.009 0.000 1.219 120 W CA 1.332 58.671 57.345 -0.009 0.000 1.220 120 W CB -0.540 28.914 29.460 -0.009 0.000 1.127 120 W HN 0.514 nan 8.180 nan 0.000 0.556 121 K N 1.327 121.121 120.400 -1.010 0.000 2.699 121 K HA 0.272 4.601 4.320 0.014 0.000 0.210 121 K C 1.242 177.569 176.600 -0.454 0.000 1.076 121 K CA 0.562 56.303 56.287 -0.911 0.000 1.109 121 K CB -0.038 31.528 32.500 -1.558 0.000 0.862 121 K HN -0.022 nan 8.250 nan 0.000 0.470 122 S N -0.355 115.177 115.700 -0.280 0.000 2.496 122 S HA -0.009 4.469 4.470 0.014 0.000 0.224 122 S C 0.409 174.945 174.600 -0.108 0.000 0.996 122 S CA 0.062 58.163 58.200 -0.164 0.000 0.927 122 S CB -0.142 62.995 63.200 -0.104 0.000 0.774 122 S HN 0.226 nan 8.310 nan 0.000 0.524 123 T N 2.418 116.914 114.554 -0.098 0.000 2.890 123 T HA 0.551 4.909 4.350 0.014 0.000 0.295 123 T C -0.660 174.015 174.700 -0.041 0.000 0.993 123 T CA -0.578 61.490 62.100 -0.052 0.000 0.979 123 T CB 1.395 70.239 68.868 -0.040 0.000 0.967 123 T HN 0.176 nan 8.240 nan 0.000 0.441 124 L N 2.825 124.050 121.223 0.003 0.000 2.357 124 L HA 0.779 5.127 4.340 0.014 0.000 0.273 124 L C -0.024 176.834 176.870 -0.020 0.000 1.080 124 L CA -0.876 53.982 54.840 0.031 0.000 0.803 124 L CB 1.406 43.558 42.059 0.156 0.000 1.174 124 L HN 0.338 nan 8.230 nan 0.000 0.443 125 V N 1.481 121.244 119.914 -0.252 0.000 2.823 125 V HA 0.987 5.115 4.120 0.014 0.000 0.312 125 V C -0.150 175.299 176.094 -1.074 0.000 1.072 125 V CA 0.167 62.123 62.300 -0.572 0.000 0.937 125 V CB 1.837 33.462 31.823 -0.328 0.000 1.013 125 V HN 0.868 nan 8.190 nan 0.000 0.430 126 G N 3.646 111.375 108.800 -1.786 0.000 2.634 126 G HA2 0.661 4.629 3.960 0.014 0.000 0.309 126 G HA3 0.661 4.629 3.960 0.014 0.000 0.309 126 G C -1.637 172.521 174.900 -1.238 0.000 1.299 126 G CA -0.186 43.957 45.100 -1.596 0.000 0.798 126 G HN 1.534 nan 8.290 nan 0.000 0.490 127 H N -1.291 117.414 119.070 -0.608 0.000 2.947 127 H HA 0.742 5.306 4.556 0.014 0.000 0.354 127 H C -2.007 173.454 175.328 0.222 0.000 1.085 127 H CA -0.962 54.988 56.048 -0.164 0.000 1.253 127 H CB 2.387 32.083 29.762 -0.109 0.000 1.757 127 H HN 0.282 nan 8.280 nan 0.000 0.523 128 D N 2.217 122.883 120.400 0.444 0.000 2.498 128 D HA 0.380 5.028 4.640 0.014 0.000 0.247 128 D C -0.535 175.964 176.300 0.332 0.000 1.070 128 D CA -0.498 53.766 54.000 0.439 0.000 0.842 128 D CB 2.353 43.510 40.800 0.595 0.000 1.361 128 D HN 0.615 nan 8.370 nan 0.000 0.484 129 T N 1.815 116.534 114.554 0.275 0.000 2.792 129 T HA 0.558 4.916 4.350 0.014 0.000 0.280 129 T C -0.134 174.710 174.700 0.239 0.000 0.990 129 T CA -0.494 61.742 62.100 0.227 0.000 0.960 129 T CB 0.703 69.690 68.868 0.198 0.000 0.939 129 T HN 0.058 nan 8.240 nan 0.000 0.439 130 L N 3.640 125.002 121.223 0.232 0.000 2.329 130 L HA 0.701 5.050 4.340 0.014 0.000 0.279 130 L C 0.703 177.867 176.870 0.489 0.000 1.014 130 L CA -0.561 54.471 54.840 0.319 0.000 0.814 130 L CB 1.927 44.110 42.059 0.206 0.000 1.257 130 L HN 0.754 nan 8.230 nan 0.000 0.424 131 T N -2.261 112.627 114.554 0.556 0.000 2.916 131 T HA 0.447 4.805 4.350 0.014 0.000 0.292 131 T C 0.521 175.444 174.700 0.372 0.000 1.064 131 T CA -0.965 61.436 62.100 0.501 0.000 1.011 131 T CB 1.914 70.956 68.868 0.290 0.000 1.152 131 T HN 0.300 nan 8.240 nan 0.000 0.510 132 K N 0.120 120.547 120.400 0.044 0.000 2.366 132 K HA 0.226 4.554 4.320 0.014 0.000 0.198 132 K C 0.316 176.971 176.600 0.093 0.000 1.044 132 K CA 0.328 56.495 56.287 -0.201 0.000 0.973 132 K CB -0.021 32.242 32.500 -0.394 0.000 0.767 132 K HN 0.493 nan 8.250 nan 0.000 0.475 133 V N 1.624 121.615 119.914 0.128 0.000 2.495 133 V HA 0.215 4.343 4.120 0.014 0.000 0.298 133 V C -0.020 176.064 176.094 -0.017 0.000 1.031 133 V CA -1.279 61.042 62.300 0.034 0.000 0.871 133 V CB 2.058 33.875 31.823 -0.010 0.000 0.988 133 V HN -0.013 nan 8.190 nan 0.000 0.432 134 K N 6.026 126.210 120.400 -0.361 0.000 2.416 134 K HA 0.311 4.640 4.320 0.014 0.000 0.283 134 K C -1.853 174.670 176.600 -0.127 0.000 1.037 134 K CA -0.851 55.206 56.287 -0.383 0.000 0.995 134 K CB 0.622 32.675 32.500 -0.745 0.000 0.938 134 K HN 0.575 nan 8.250 nan 0.000 0.475 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.108 63.100 0.013 0.000 0.800 135 P CB 0.000 31.738 31.700 0.064 0.000 0.726