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 1kdb_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY EPNNTHEQHL RKSEAQAKKE KLNIWSE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.671 176.600 0.118 0.000 0.988 6 K CA 0.000 56.325 56.287 0.064 0.000 0.838 6 K CB 0.000 32.528 32.500 0.046 0.000 1.064 7 L N 2.337 123.643 121.223 0.138 0.000 2.399 7 L HA 0.478 4.805 4.340 -0.022 0.000 0.266 7 L C 0.136 177.161 176.870 0.257 0.000 1.114 7 L CA -0.480 54.490 54.840 0.217 0.000 0.804 7 L CB 0.451 42.621 42.059 0.184 0.000 1.146 7 L HN 0.757 nan 8.230 nan 0.000 0.451 8 H N -0.812 118.325 119.070 0.112 0.000 2.851 8 H HA 0.530 5.072 4.556 -0.022 0.000 0.372 8 H C -1.443 173.936 175.328 0.084 0.000 1.158 8 H CA -1.214 54.879 56.048 0.075 0.000 1.159 8 H CB 1.448 31.255 29.762 0.075 0.000 1.757 8 H HN 0.335 nan 8.280 nan 0.000 0.546 9 K N 1.831 122.192 120.400 -0.065 0.000 2.174 9 K HA 0.278 4.585 4.320 -0.022 0.000 0.275 9 K C -0.693 175.853 176.600 -0.090 0.000 1.015 9 K CA -0.582 55.626 56.287 -0.133 0.000 0.933 9 K CB 1.273 33.666 32.500 -0.178 0.000 1.025 9 K HN 0.636 nan 8.250 nan 0.000 0.463 10 E N 2.965 123.125 120.200 -0.068 0.000 2.266 10 E HA 0.286 4.623 4.350 -0.022 0.000 0.268 10 E C -2.529 174.110 176.600 0.066 0.000 0.879 10 E CA -2.280 54.153 56.400 0.055 0.000 0.762 10 E CB 1.978 31.794 29.700 0.193 0.000 1.199 10 E HN 0.356 nan 8.360 nan 0.000 0.422 11 P HA 0.223 nan 4.420 nan 0.000 0.272 11 P C -1.165 176.192 177.300 0.094 0.000 1.223 11 P CA -0.105 63.027 63.100 0.053 0.000 0.784 11 P CB 1.111 32.834 31.700 0.038 0.000 0.923 12 A N 1.335 124.185 122.820 0.049 0.000 2.602 12 A HA 0.727 5.033 4.320 -0.022 0.000 0.290 12 A C -1.003 176.596 177.584 0.025 0.000 1.114 12 A CA -0.451 51.624 52.037 0.063 0.000 0.683 12 A CB 1.140 20.126 19.000 -0.024 0.000 1.281 12 A HN 0.420 nan 8.150 nan 0.000 0.416 13 T N 1.240 115.816 114.554 0.038 0.000 2.848 13 T HA 0.491 4.828 4.350 -0.022 0.000 0.285 13 T C -0.540 174.175 174.700 0.024 0.000 0.995 13 T CA -0.336 61.779 62.100 0.025 0.000 0.970 13 T CB 1.150 70.037 68.868 0.032 0.000 0.976 13 T HN 0.795 nan 8.240 nan 0.000 0.441 14 L N 4.263 125.492 121.223 0.009 0.000 2.455 14 L HA 0.351 4.677 4.340 -0.022 0.000 0.272 14 L C 0.479 177.364 176.870 0.025 0.000 1.174 14 L CA 0.575 55.421 54.840 0.011 0.000 0.869 14 L CB -0.113 41.945 42.059 -0.002 0.000 1.130 14 L HN 0.760 nan 8.230 nan 0.000 0.474 15 I N 2.790 123.383 120.570 0.038 0.000 2.900 15 I HA 0.195 4.351 4.170 -0.022 0.000 0.251 15 I C 0.396 176.532 176.117 0.031 0.000 1.102 15 I CA 0.019 61.343 61.300 0.040 0.000 1.457 15 I CB 0.123 38.157 38.000 0.057 0.000 1.285 15 I HN 0.604 nan 8.210 nan 0.000 0.459 16 K N 0.919 121.340 120.400 0.034 0.000 2.589 16 K HA 0.534 4.840 4.320 -0.022 0.000 0.265 16 K C -1.749 174.868 176.600 0.029 0.000 0.935 16 K CA -0.579 55.724 56.287 0.027 0.000 0.850 16 K CB 1.946 34.462 32.500 0.027 0.000 1.372 16 K HN 0.027 nan 8.250 nan 0.000 0.420 17 A N 4.518 127.350 122.820 0.020 0.000 2.331 17 A HA 0.423 4.729 4.320 -0.022 0.000 0.283 17 A C 0.688 178.287 177.584 0.024 0.000 1.142 17 A CA -0.565 51.486 52.037 0.022 0.000 0.812 17 A CB 0.134 19.143 19.000 0.015 0.000 1.074 17 A HN 0.644 nan 8.150 nan 0.000 0.497 18 I N 0.254 120.841 120.570 0.028 0.000 2.947 18 I HA 0.183 4.339 4.170 -0.022 0.000 0.263 18 I C 0.489 176.618 176.117 0.021 0.000 1.130 18 I CA 1.089 62.402 61.300 0.022 0.000 1.448 18 I CB -0.585 37.427 38.000 0.020 0.000 1.222 18 I HN 0.641 nan 8.210 nan 0.000 0.453 19 D N -1.198 119.218 120.400 0.026 0.000 2.759 19 D HA 0.393 5.019 4.640 -0.022 0.000 0.321 19 D C 0.892 177.216 176.300 0.040 0.000 1.267 19 D CA 0.168 54.185 54.000 0.029 0.000 0.933 19 D CB 1.301 42.114 40.800 0.020 0.000 1.431 19 D HN 0.003 nan 8.370 nan 0.000 0.504 20 G N -0.232 108.596 108.800 0.047 0.000 2.442 20 G HA2 -0.196 3.751 3.960 -0.022 0.000 0.219 20 G HA3 -0.196 3.751 3.960 -0.022 0.000 0.219 20 G C 0.778 175.711 174.900 0.054 0.000 1.141 20 G CA 1.560 46.696 45.100 0.060 0.000 0.763 20 G HN 0.585 nan 8.290 nan 0.000 0.554 21 D N -1.116 119.309 120.400 0.040 0.000 2.369 21 D HA 0.118 4.744 4.640 -0.022 0.000 0.211 21 D C 0.330 176.652 176.300 0.036 0.000 1.077 21 D CA 0.099 54.121 54.000 0.037 0.000 0.842 21 D CB 0.043 40.862 40.800 0.031 0.000 0.947 21 D HN 0.074 nan 8.370 nan 0.000 0.509 22 T N 0.285 114.861 114.554 0.036 0.000 2.921 22 T HA 0.560 4.896 4.350 -0.022 0.000 0.297 22 T C -0.654 174.078 174.700 0.052 0.000 1.013 22 T CA -0.763 61.363 62.100 0.043 0.000 0.990 22 T CB 2.298 71.179 68.868 0.021 0.000 1.023 22 T HN 0.114 nan 8.240 nan 0.000 0.447 23 V N 0.347 120.310 119.914 0.081 0.000 2.841 23 V HA 0.827 4.933 4.120 -0.022 0.000 0.310 23 V C -0.882 175.290 176.094 0.130 0.000 1.090 23 V CA -1.290 61.056 62.300 0.076 0.000 0.930 23 V CB 2.042 33.889 31.823 0.040 0.000 1.014 23 V HN 0.684 nan 8.190 nan 0.000 0.425 24 K N 3.664 124.127 120.400 0.105 0.000 2.234 24 K HA 0.792 5.099 4.320 -0.022 0.000 0.277 24 K C -1.089 175.594 176.600 0.138 0.000 1.038 24 K CA -0.271 56.097 56.287 0.134 0.000 0.888 24 K CB 0.831 33.382 32.500 0.086 0.000 1.091 24 K HN 0.853 nan 8.250 nan 0.000 0.467 25 L N 3.219 124.575 121.223 0.222 0.000 2.333 25 L HA 0.572 4.899 4.340 -0.022 0.000 0.263 25 L C -0.657 176.348 176.870 0.225 0.000 1.014 25 L CA -1.466 53.474 54.840 0.167 0.000 0.820 25 L CB 1.811 43.901 42.059 0.052 0.000 1.352 25 L HN 0.543 nan 8.230 nan 0.000 0.421 26 M N 2.386 122.086 119.600 0.166 0.000 2.069 26 M HA 0.306 4.773 4.480 -0.022 0.000 0.349 26 M C -1.497 174.941 176.300 0.230 0.000 1.194 26 M CA -0.201 55.200 55.300 0.168 0.000 1.081 26 M CB 0.195 32.853 32.600 0.096 0.000 1.500 26 M HN 0.352 nan 8.290 nan 0.000 0.438 27 Y N 5.085 125.483 120.300 0.163 0.000 2.328 27 Y HA 0.415 4.951 4.550 -0.022 0.000 0.333 27 Y C -0.180 175.812 175.900 0.153 0.000 0.958 27 Y CA -0.771 57.437 58.100 0.181 0.000 1.167 27 Y CB 0.845 39.520 38.460 0.357 0.000 1.151 27 Y HN 0.785 nan 8.280 nan 0.000 0.470 28 K N 4.960 125.142 120.400 -0.363 0.000 3.148 28 K HA -0.225 4.082 4.320 -0.022 0.000 0.267 28 K C 0.849 177.380 176.600 -0.115 0.000 0.996 28 K CA 0.932 57.028 56.287 -0.318 0.000 0.737 28 K CB -1.712 30.476 32.500 -0.520 0.000 1.308 28 K HN 1.376 nan 8.250 nan 0.000 0.470 29 G N -0.469 108.308 108.800 -0.040 0.000 2.168 29 G HA2 -0.330 3.617 3.960 -0.022 0.000 0.263 29 G HA3 -0.330 3.617 3.960 -0.022 0.000 0.263 29 G C -0.166 174.752 174.900 0.029 0.000 0.977 29 G CA 0.646 45.746 45.100 0.000 0.000 0.659 29 G HN 0.354 nan 8.290 nan 0.000 0.533 30 Q N -0.006 119.830 119.800 0.061 0.000 2.330 30 Q HA 0.464 4.791 4.340 -0.022 0.000 0.269 30 Q C -2.753 173.330 176.000 0.139 0.000 1.022 30 Q CA -1.945 53.911 55.803 0.090 0.000 0.796 30 Q CB 2.519 31.314 28.738 0.096 0.000 1.271 30 Q HN 0.136 nan 8.270 nan 0.000 0.450 31 P HA 0.252 nan 4.420 nan 0.000 0.271 31 P C -0.663 176.713 177.300 0.127 0.000 1.220 31 P CA 0.352 63.523 63.100 0.118 0.000 0.768 31 P CB 0.572 32.319 31.700 0.077 0.000 0.848 32 M N 1.455 121.159 119.600 0.173 0.000 2.484 32 M HA 0.289 4.756 4.480 -0.022 0.000 0.289 32 M C -0.625 175.742 176.300 0.111 0.000 1.206 32 M CA -0.423 54.938 55.300 0.102 0.000 0.892 32 M CB 2.694 35.342 32.600 0.079 0.000 1.712 32 M HN 0.078 nan 8.290 nan 0.000 0.462 33 T N 2.337 116.880 114.554 -0.018 0.000 2.767 33 T HA 0.582 4.919 4.350 -0.022 0.000 0.288 33 T C -1.049 173.591 174.700 -0.101 0.000 0.963 33 T CA -0.065 62.047 62.100 0.020 0.000 1.019 33 T CB 0.176 69.043 68.868 -0.002 0.000 0.923 33 T HN 0.230 nan 8.240 nan 0.000 0.468 34 F N 2.378 122.323 119.950 -0.007 0.000 2.469 34 F HA 0.611 5.124 4.527 -0.023 0.000 0.332 34 F C 0.475 176.255 175.800 -0.034 0.000 1.103 34 F CA -1.173 56.806 58.000 -0.034 0.000 0.979 34 F CB 1.537 40.489 39.000 -0.081 0.000 1.137 34 F HN 0.281 nan 8.300 nan 0.000 0.463 35 R N 3.846 124.411 120.500 0.109 0.000 2.338 35 R HA 0.497 4.823 4.340 -0.022 0.000 0.317 35 R C -1.492 174.841 176.300 0.055 0.000 0.968 35 R CA -0.411 55.724 56.100 0.059 0.000 0.849 35 R CB 0.462 30.776 30.300 0.024 0.000 1.128 35 R HN 0.725 nan 8.270 nan 0.000 0.448 36 L N 5.890 127.136 121.223 0.038 0.000 2.477 36 L HA 0.139 4.465 4.340 -0.022 0.000 0.272 36 L C 0.383 177.247 176.870 -0.010 0.000 1.157 36 L CA -0.102 54.743 54.840 0.008 0.000 0.889 36 L CB 0.192 42.264 42.059 0.022 0.000 1.158 36 L HN 0.545 nan 8.230 nan 0.000 0.473 37 L N 5.365 126.530 121.223 -0.096 0.000 2.485 37 L HA -0.006 4.321 4.340 -0.022 0.000 0.275 37 L C 1.122 178.005 176.870 0.022 0.000 1.207 37 L CA 0.050 54.815 54.840 -0.124 0.000 0.855 37 L CB 0.455 42.221 42.059 -0.488 0.000 1.114 37 L HN 0.683 nan 8.230 nan 0.000 0.485 38 L N 1.534 122.802 121.223 0.074 0.000 4.813 38 L HA -0.213 4.114 4.340 -0.022 0.000 0.434 38 L C -0.140 176.795 176.870 0.109 0.000 1.106 38 L CA 0.342 55.255 54.840 0.123 0.000 0.991 38 L CB -2.145 40.031 42.059 0.195 0.000 2.005 38 L HN 0.540 nan 8.230 nan 0.000 0.817 39 V N -4.298 115.669 119.914 0.089 0.000 2.823 39 V HA 0.841 4.948 4.120 -0.022 0.000 0.312 39 V C -0.481 175.651 176.094 0.063 0.000 1.072 39 V CA -0.701 61.642 62.300 0.073 0.000 0.937 39 V CB 2.733 34.592 31.823 0.060 0.000 1.013 39 V HN 0.063 nan 8.190 nan 0.000 0.430 40 D N 2.830 123.262 120.400 0.053 0.000 2.425 40 D HA 0.575 5.201 4.640 -0.022 0.000 0.240 40 D C 0.007 176.315 176.300 0.013 0.000 1.080 40 D CA 0.097 54.124 54.000 0.045 0.000 0.836 40 D CB 2.045 42.877 40.800 0.054 0.000 1.125 40 D HN 1.038 nan 8.370 nan 0.000 0.525 41 T N -0.768 113.795 114.554 0.015 0.000 2.925 41 T HA 0.658 4.995 4.350 -0.022 0.000 0.285 41 T C -2.613 172.089 174.700 0.004 0.000 1.021 41 T CA -2.053 60.044 62.100 -0.006 0.000 1.042 41 T CB 2.011 70.885 68.868 0.009 0.000 1.037 41 T HN -0.010 nan 8.240 nan 0.000 0.481 42 P HA 0.258 nan 4.420 nan 0.000 0.269 42 P C -0.489 176.828 177.300 0.028 0.000 1.209 42 P CA -0.158 62.943 63.100 0.002 0.000 0.776 42 P CB 0.718 32.429 31.700 0.018 0.000 0.876 43 E N 0.148 120.372 120.200 0.041 0.000 2.232 43 E HA 0.325 4.662 4.350 -0.022 0.000 0.264 43 E C 0.731 177.358 176.600 0.046 0.000 0.973 43 E CA -0.589 55.848 56.400 0.062 0.000 0.849 43 E CB 1.095 30.868 29.700 0.122 0.000 1.198 43 E HN 0.454 nan 8.360 nan 0.000 0.407 44 T N -2.531 112.048 114.554 0.042 0.000 2.971 44 T HA 0.143 4.479 4.350 -0.022 0.000 0.252 44 T C 0.591 175.311 174.700 0.034 0.000 1.022 44 T CA -0.216 61.901 62.100 0.029 0.000 0.980 44 T CB 0.230 69.110 68.868 0.020 0.000 1.044 44 T HN 0.215 nan 8.240 nan 0.000 0.501 45 K N 1.507 121.931 120.400 0.040 0.000 3.167 45 K HA 0.214 4.521 4.320 -0.022 0.000 0.208 45 K C -0.875 175.742 176.600 0.029 0.000 1.159 45 K CA -0.463 55.838 56.287 0.023 0.000 1.018 45 K CB 0.404 32.901 32.500 -0.004 0.000 0.927 45 K HN 0.473 nan 8.250 nan 0.000 0.476 46 H N 1.675 120.730 119.070 -0.026 0.000 2.819 46 H HA 0.076 4.622 4.556 -0.017 0.000 0.303 46 H C -1.729 173.583 175.328 -0.028 0.000 1.058 46 H CA -1.199 54.832 56.048 -0.028 0.000 1.471 46 H CB 1.244 30.994 29.762 -0.021 0.000 1.480 46 H HN -0.017 nan 8.280 nan 0.000 0.517 47 P HA -0.227 nan 4.420 nan 0.000 0.216 47 P C 0.394 177.678 177.300 -0.026 0.000 1.154 47 P CA 1.863 64.868 63.100 -0.159 0.000 0.865 47 P CB 0.329 31.887 31.700 -0.237 0.000 0.789 48 K N -1.577 118.876 120.400 0.088 0.000 2.335 48 K HA 0.133 4.439 4.320 -0.022 0.000 0.195 48 K C 1.694 178.416 176.600 0.205 0.000 1.058 48 K CA 0.819 57.212 56.287 0.176 0.000 0.988 48 K CB 0.084 32.692 32.500 0.181 0.000 0.880 48 K HN 0.065 nan 8.250 nan 0.000 0.513 49 K N -0.474 120.130 120.400 0.340 0.000 2.370 49 K HA 0.274 4.581 4.320 -0.022 0.000 0.194 49 K C 0.927 177.559 176.600 0.055 0.000 1.070 49 K CA 0.484 56.812 56.287 0.069 0.000 0.998 49 K CB 0.881 33.271 32.500 -0.182 0.000 0.911 49 K HN 0.219 nan 8.250 nan 0.000 0.533 50 G N 1.429 110.301 108.800 0.120 0.000 2.779 50 G HA2 -0.295 3.651 3.960 -0.022 0.000 0.284 50 G HA3 -0.295 3.651 3.960 -0.022 0.000 0.284 50 G C -0.283 174.647 174.900 0.051 0.000 1.326 50 G CA -0.077 45.064 45.100 0.067 0.000 0.983 50 G HN 0.025 nan 8.290 nan 0.000 0.555 51 V N 2.888 122.809 119.914 0.010 0.000 2.348 51 V HA 0.507 4.613 4.120 -0.022 0.000 0.270 51 V C 0.422 176.495 176.094 -0.036 0.000 1.037 51 V CA -0.168 62.128 62.300 -0.006 0.000 0.872 51 V CB 1.023 32.838 31.823 -0.012 0.000 1.002 51 V HN 0.606 nan 8.190 nan 0.000 0.464 52 E N 2.729 122.902 120.200 -0.044 0.000 2.280 52 E HA 0.372 4.709 4.350 -0.022 0.000 0.261 52 E C -0.306 176.256 176.600 -0.062 0.000 1.088 52 E CA -1.060 55.297 56.400 -0.072 0.000 0.915 52 E CB 1.312 30.956 29.700 -0.093 0.000 1.141 52 E HN 0.526 nan 8.360 nan 0.000 0.433 53 K N 1.055 121.410 120.400 -0.075 0.000 2.412 53 K HA -0.074 4.233 4.320 -0.022 0.000 0.284 53 K C -1.034 175.550 176.600 -0.026 0.000 1.046 53 K CA 0.447 56.657 56.287 -0.128 0.000 0.999 53 K CB -0.062 32.365 32.500 -0.122 0.000 0.941 53 K HN 0.599 nan 8.250 nan 0.000 0.474 54 Y N 0.938 121.197 120.300 -0.069 0.000 4.936 54 Y HA -0.260 4.282 4.550 -0.013 0.000 0.266 54 Y C 1.416 177.282 175.900 -0.056 0.000 0.909 54 Y CA 1.199 59.255 58.100 -0.073 0.000 1.828 54 Y CB -1.901 36.493 38.460 -0.110 0.000 1.283 54 Y HN 0.845 nan 8.280 nan 0.000 0.511 55 G N -0.008 108.825 108.800 0.054 0.000 2.446 55 G HA2 -0.190 3.756 3.960 -0.022 0.000 0.217 55 G HA3 -0.190 3.756 3.960 -0.022 0.000 0.217 55 G C -0.541 174.384 174.900 0.040 0.000 1.168 55 G CA 1.604 46.727 45.100 0.038 0.000 0.771 55 G HN 0.389 nan 8.290 nan 0.000 0.551 56 P HA -0.012 nan 4.420 nan 0.000 0.217 56 P C 1.492 178.825 177.300 0.056 0.000 1.150 56 P CA 1.248 64.363 63.100 0.026 0.000 0.832 56 P CB 0.109 31.809 31.700 0.000 0.000 0.787 57 E N -0.286 119.959 120.200 0.076 0.000 2.028 57 E HA -0.123 4.213 4.350 -0.022 0.000 0.191 57 E C 2.168 178.845 176.600 0.127 0.000 0.988 57 E CA 1.591 58.061 56.400 0.116 0.000 0.799 57 E CB -1.322 28.486 29.700 0.180 0.000 0.755 57 E HN 0.090 nan 8.360 nan 0.000 0.447 58 A N 0.268 123.145 122.820 0.096 0.000 1.933 58 A HA -0.213 4.094 4.320 -0.022 0.000 0.218 58 A C 2.338 179.998 177.584 0.127 0.000 1.175 58 A CA 1.947 54.033 52.037 0.082 0.000 0.628 58 A CB -0.852 18.167 19.000 0.032 0.000 0.814 58 A HN 0.245 nan 8.150 nan 0.000 0.444 59 S N -0.547 115.209 115.700 0.093 0.000 2.356 59 S HA -0.037 4.419 4.470 -0.022 0.000 0.223 59 S C 2.182 176.835 174.600 0.087 0.000 1.032 59 S CA 1.561 59.808 58.200 0.078 0.000 1.005 59 S CB -0.441 62.790 63.200 0.052 0.000 0.867 59 S HN 0.801 nan 8.310 nan 0.000 0.449 60 A N 0.231 123.109 122.820 0.097 0.000 1.930 60 A HA 0.042 4.349 4.320 -0.022 0.000 0.217 60 A C 1.946 179.594 177.584 0.105 0.000 1.175 60 A CA 1.351 53.439 52.037 0.084 0.000 0.627 60 A CB -0.972 18.076 19.000 0.080 0.000 0.815 60 A HN 0.640 nan 8.150 nan 0.000 0.443 61 F N 1.287 121.245 119.950 0.012 0.000 2.075 61 F HA -0.174 4.341 4.527 -0.020 0.000 0.297 61 F C 2.576 178.377 175.800 0.002 0.000 1.113 61 F CA 2.409 60.413 58.000 0.008 0.000 1.218 61 F CB -0.586 38.419 39.000 0.008 0.000 0.984 61 F HN 0.210 nan 8.300 nan 0.000 0.472 62 T N 0.396 115.065 114.554 0.192 0.000 2.684 62 T HA -0.259 4.078 4.350 -0.022 0.000 0.267 62 T C 1.993 176.683 174.700 -0.016 0.000 1.036 62 T CA 1.772 63.919 62.100 0.079 0.000 1.148 62 T CB -0.367 68.563 68.868 0.102 0.000 0.863 62 T HN 0.220 nan 8.240 nan 0.000 0.436 63 K N 0.862 121.262 120.400 0.001 0.000 2.009 63 K HA -0.206 4.100 4.320 -0.022 0.000 0.210 63 K C 2.372 178.939 176.600 -0.055 0.000 1.049 63 K CA 1.653 57.930 56.287 -0.017 0.000 0.929 63 K CB -0.101 32.400 32.500 0.002 0.000 0.714 63 K HN 0.037 nan 8.250 nan 0.000 0.440 64 K N 0.834 121.182 120.400 -0.088 0.000 2.032 64 K HA -0.138 4.168 4.320 -0.022 0.000 0.209 64 K C 2.113 178.616 176.600 -0.161 0.000 1.048 64 K CA 1.833 58.047 56.287 -0.122 0.000 0.927 64 K CB -0.239 32.167 32.500 -0.158 0.000 0.712 64 K HN 0.198 nan 8.250 nan 0.000 0.441 65 M N 0.048 119.502 119.600 -0.243 0.000 2.080 65 M HA -0.166 4.300 4.480 -0.022 0.000 0.260 65 M C 1.846 178.073 176.300 -0.121 0.000 1.068 65 M CA 2.061 57.223 55.300 -0.230 0.000 1.109 65 M CB -0.051 32.367 32.600 -0.303 0.000 1.342 65 M HN 0.135 nan 8.290 nan 0.000 0.405 66 V N -2.658 117.203 119.914 -0.088 0.000 2.488 66 V HA -0.113 3.993 4.120 -0.022 0.000 0.246 66 V C 1.657 177.724 176.094 -0.044 0.000 1.046 66 V CA 1.747 64.013 62.300 -0.056 0.000 1.053 66 V CB -1.194 30.604 31.823 -0.041 0.000 0.679 66 V HN 0.508 nan 8.190 nan 0.000 0.458 67 E N 1.249 121.421 120.200 -0.045 0.000 2.150 67 E HA -0.131 4.206 4.350 -0.022 0.000 0.193 67 E C 1.703 178.282 176.600 -0.035 0.000 0.985 67 E CA 1.588 57.968 56.400 -0.033 0.000 0.814 67 E CB -0.265 29.418 29.700 -0.029 0.000 0.752 67 E HN 0.785 nan 8.360 nan 0.000 0.466 68 N N 0.261 118.932 118.700 -0.048 0.000 2.336 68 N HA 0.103 4.830 4.740 -0.022 0.000 0.189 68 N C -0.136 175.352 175.510 -0.037 0.000 1.113 68 N CA -0.362 52.663 53.050 -0.043 0.000 0.858 68 N CB 0.582 39.037 38.487 -0.054 0.000 0.970 68 N HN -0.010 nan 8.380 nan 0.000 0.471 69 A N 1.040 123.838 122.820 -0.037 0.000 2.371 69 A HA 0.150 4.457 4.320 -0.022 0.000 0.257 69 A C 0.970 178.544 177.584 -0.017 0.000 1.089 69 A CA -0.205 51.816 52.037 -0.027 0.000 0.794 69 A CB 0.622 19.606 19.000 -0.026 0.000 1.029 69 A HN 0.164 nan 8.150 nan 0.000 0.488 70 K N 0.660 121.052 120.400 -0.012 0.000 2.137 70 K HA 0.025 4.331 4.320 -0.022 0.000 0.202 70 K C -0.133 176.464 176.600 -0.006 0.000 1.052 70 K CA 1.028 57.309 56.287 -0.009 0.000 0.961 70 K CB 0.030 32.525 32.500 -0.007 0.000 0.741 70 K HN 0.623 nan 8.250 nan 0.000 0.452 71 K N 0.965 121.362 120.400 -0.005 0.000 2.443 71 K HA 0.441 4.748 4.320 -0.022 0.000 0.252 71 K C -1.015 175.585 176.600 -0.000 0.000 0.933 71 K CA -0.334 55.952 56.287 -0.003 0.000 0.792 71 K CB 2.585 35.084 32.500 -0.003 0.000 1.185 71 K HN -0.097 nan 8.250 nan 0.000 0.425 72 I N 2.356 122.923 120.570 -0.005 0.000 2.433 72 I HA 0.301 4.457 4.170 -0.022 0.000 0.292 72 I C -0.493 175.615 176.117 -0.015 0.000 1.001 72 I CA -0.591 60.701 61.300 -0.012 0.000 1.119 72 I CB 1.909 39.886 38.000 -0.037 0.000 1.289 72 I HN 0.541 nan 8.210 nan 0.000 0.438 73 E N 4.800 125.001 120.200 0.002 0.000 2.317 73 E HA 0.552 4.888 4.350 -0.022 0.000 0.270 73 E C -1.308 175.273 176.600 -0.032 0.000 0.885 73 E CA -0.843 55.550 56.400 -0.012 0.000 0.760 73 E CB 3.247 32.938 29.700 -0.014 0.000 1.227 73 E HN 0.393 nan 8.360 nan 0.000 0.434 74 V N -0.806 119.015 119.914 -0.155 0.000 2.581 74 V HA 0.612 4.718 4.120 -0.022 0.000 0.303 74 V C -0.497 175.449 176.094 -0.247 0.000 1.041 74 V CA -0.625 61.473 62.300 -0.337 0.000 0.907 74 V CB 1.717 33.062 31.823 -0.797 0.000 0.994 74 V HN 0.806 nan 8.190 nan 0.000 0.442 75 E N 3.389 123.503 120.200 -0.143 0.000 2.279 75 E HA 0.469 4.806 4.350 -0.022 0.000 0.252 75 E C -1.532 175.075 176.600 0.012 0.000 0.894 75 E CA -0.646 55.772 56.400 0.030 0.000 0.785 75 E CB 1.133 31.065 29.700 0.387 0.000 1.237 75 E HN 0.681 nan 8.360 nan 0.000 0.418 76 F N 2.075 122.074 119.950 0.082 0.000 2.410 76 F HA 0.155 4.669 4.527 -0.022 0.000 0.334 76 F C 1.375 177.256 175.800 0.135 0.000 1.134 76 F CA 0.019 58.060 58.000 0.067 0.000 1.227 76 F CB 0.517 39.547 39.000 0.049 0.000 1.194 76 F HN 0.475 nan 8.300 nan 0.000 0.571 77 D N 0.679 121.254 120.400 0.291 0.000 2.453 77 D HA 0.107 4.734 4.640 -0.022 0.000 0.282 77 D C 0.808 177.223 176.300 0.190 0.000 1.222 77 D CA -0.172 53.975 54.000 0.246 0.000 1.079 77 D CB 0.748 41.654 40.800 0.176 0.000 1.128 77 D HN 0.599 nan 8.370 nan 0.000 0.568 78 K N -0.685 119.794 120.400 0.133 0.000 2.404 78 K HA 0.292 4.599 4.320 -0.022 0.000 0.194 78 K C 0.926 177.568 176.600 0.070 0.000 1.023 78 K CA -0.410 55.935 56.287 0.097 0.000 1.094 78 K CB 0.589 33.134 32.500 0.075 0.000 0.841 78 K HN 0.194 nan 8.250 nan 0.000 0.523 79 G N 1.561 110.403 108.800 0.070 0.000 2.940 79 G HA2 0.073 4.020 3.960 -0.022 0.000 0.164 79 G HA3 0.073 4.020 3.960 -0.022 0.000 0.164 79 G C -0.777 174.137 174.900 0.024 0.000 1.326 79 G CA -0.697 44.430 45.100 0.045 0.000 1.020 79 G HN 0.238 nan 8.290 nan 0.000 0.586 80 Q N 0.021 119.825 119.800 0.007 0.000 2.361 80 Q HA 0.183 4.510 4.340 -0.022 0.000 0.276 80 Q C 0.165 176.158 176.000 -0.010 0.000 1.022 80 Q CA 0.183 55.974 55.803 -0.020 0.000 0.898 80 Q CB 1.418 30.137 28.738 -0.032 0.000 1.246 80 Q HN 0.570 nan 8.270 nan 0.000 0.410 81 R N 0.456 120.917 120.500 -0.064 0.000 2.312 81 R HA 0.094 4.421 4.340 -0.022 0.000 0.205 81 R C 0.193 176.490 176.300 -0.005 0.000 0.904 81 R CA 0.819 56.880 56.100 -0.064 0.000 1.052 81 R CB 0.524 30.545 30.300 -0.464 0.000 1.014 81 R HN 0.879 nan 8.270 nan 0.000 0.503 82 T N -1.517 113.011 114.554 -0.042 0.000 2.916 82 T HA 0.304 4.641 4.350 -0.022 0.000 0.305 82 T C -0.830 173.845 174.700 -0.043 0.000 1.119 82 T CA -1.247 60.822 62.100 -0.051 0.000 1.008 82 T CB 2.309 71.131 68.868 -0.076 0.000 1.129 82 T HN -0.015 nan 8.240 nan 0.000 0.480 83 D N 0.693 121.076 120.400 -0.028 0.000 2.506 83 D HA 0.244 4.870 4.640 -0.022 0.000 0.272 83 D C 1.380 177.649 176.300 -0.051 0.000 1.214 83 D CA -1.010 52.977 54.000 -0.023 0.000 1.067 83 D CB 0.711 41.533 40.800 0.036 0.000 1.117 83 D HN 0.749 nan 8.370 nan 0.000 0.578 84 K N -1.013 119.322 120.400 -0.107 0.000 2.360 84 K HA -0.166 4.140 4.320 -0.022 0.000 0.201 84 K C 0.854 177.254 176.600 -0.332 0.000 1.046 84 K CA 1.043 57.183 56.287 -0.246 0.000 0.945 84 K CB -0.508 31.779 32.500 -0.356 0.000 0.750 84 K HN 0.401 nan 8.250 nan 0.000 0.464 85 Y N 0.666 120.933 120.300 -0.054 0.000 2.466 85 Y HA 0.221 4.759 4.550 -0.021 0.000 0.272 85 Y C 1.453 177.320 175.900 -0.055 0.000 1.169 85 Y CA 0.343 58.413 58.100 -0.049 0.000 1.285 85 Y CB 0.780 39.212 38.460 -0.046 0.000 1.078 85 Y HN 0.378 nan 8.280 nan 0.000 0.523 86 G N 0.723 109.543 108.800 0.032 0.000 2.157 86 G HA2 -0.284 3.662 3.960 -0.022 0.000 0.248 86 G HA3 -0.284 3.662 3.960 -0.022 0.000 0.248 86 G C 0.243 175.116 174.900 -0.046 0.000 0.979 86 G CA -0.417 44.675 45.100 -0.013 0.000 0.650 86 G HN 0.315 nan 8.290 nan 0.000 0.529 87 R N 0.461 120.943 120.500 -0.030 0.000 2.357 87 R HA 0.501 4.827 4.340 -0.022 0.000 0.296 87 R C 1.080 177.265 176.300 -0.192 0.000 1.052 87 R CA 0.080 56.113 56.100 -0.113 0.000 0.988 87 R CB 0.921 31.194 30.300 -0.045 0.000 1.025 87 R HN 0.277 nan 8.270 nan 0.000 0.469 88 G N 2.742 111.260 108.800 -0.469 0.000 2.441 88 G HA2 0.234 4.181 3.960 -0.022 0.000 0.243 88 G HA3 0.234 4.181 3.960 -0.022 0.000 0.243 88 G C -0.281 174.556 174.900 -0.105 0.000 1.281 88 G CA -0.549 44.271 45.100 -0.467 0.000 0.854 88 G HN 0.378 nan 8.290 nan 0.000 0.560 89 L N 1.948 123.237 121.223 0.110 0.000 2.276 89 L HA 0.659 4.985 4.340 -0.022 0.000 0.286 89 L C 0.422 177.336 176.870 0.072 0.000 1.024 89 L CA -0.357 54.532 54.840 0.082 0.000 0.826 89 L CB 1.120 43.209 42.059 0.050 0.000 1.211 89 L HN 0.720 nan 8.230 nan 0.000 0.422 90 A N 2.615 125.395 122.820 -0.067 0.000 2.581 90 A HA 0.739 5.046 4.320 -0.022 0.000 0.290 90 A C -1.993 175.382 177.584 -0.348 0.000 1.119 90 A CA -0.514 51.351 52.037 -0.286 0.000 0.670 90 A CB 1.071 19.791 19.000 -0.467 0.000 1.280 90 A HN 0.400 nan 8.150 nan 0.000 0.425 91 Y N 0.753 121.009 120.300 -0.072 0.000 2.326 91 Y HA 0.534 5.070 4.550 -0.023 0.000 0.337 91 Y C 0.245 176.011 175.900 -0.224 0.000 1.023 91 Y CA -0.716 57.315 58.100 -0.114 0.000 1.143 91 Y CB 1.029 39.493 38.460 0.007 0.000 1.183 91 Y HN 0.329 nan 8.280 nan 0.000 0.485 92 I N 4.550 125.019 120.570 -0.169 0.000 2.359 92 I HA 0.239 4.396 4.170 -0.022 0.000 0.294 92 I C -0.776 175.173 176.117 -0.279 0.000 0.987 92 I CA -1.475 59.714 61.300 -0.185 0.000 1.225 92 I CB 0.689 38.589 38.000 -0.166 0.000 1.366 92 I HN 0.514 nan 8.210 nan 0.000 0.466 93 Y N 3.550 123.811 120.300 -0.065 0.000 2.364 93 Y HA 0.643 5.181 4.550 -0.021 0.000 0.340 93 Y C 0.327 176.195 175.900 -0.054 0.000 0.975 93 Y CA -0.917 57.155 58.100 -0.046 0.000 1.089 93 Y CB 2.052 40.484 38.460 -0.047 0.000 1.192 93 Y HN 0.629 nan 8.280 nan 0.000 0.454 94 A N 2.526 125.398 122.820 0.087 0.000 2.285 94 A HA 0.533 4.839 4.320 -0.022 0.000 0.310 94 A C -0.510 177.098 177.584 0.041 0.000 1.266 94 A CA -0.701 51.355 52.037 0.031 0.000 0.832 94 A CB 0.040 19.030 19.000 -0.018 0.000 1.163 94 A HN 0.897 nan 8.150 nan 0.000 0.499 95 D N 2.023 122.443 120.400 0.033 0.000 2.708 95 D HA -0.211 4.416 4.640 -0.022 0.000 0.236 95 D C 1.217 177.539 176.300 0.038 0.000 1.146 95 D CA 2.588 56.601 54.000 0.022 0.000 0.662 95 D CB -1.240 39.564 40.800 0.006 0.000 1.059 95 D HN 1.887 nan 8.370 nan 0.000 0.428 96 G N -1.011 107.828 108.800 0.065 0.000 2.205 96 G HA2 -0.350 3.597 3.960 -0.022 0.000 0.261 96 G HA3 -0.350 3.597 3.960 -0.022 0.000 0.261 96 G C 0.315 175.327 174.900 0.187 0.000 0.980 96 G CA 0.597 45.740 45.100 0.072 0.000 0.632 96 G HN 0.402 nan 8.290 nan 0.000 0.533 97 K N 0.560 121.061 120.400 0.167 0.000 2.211 97 K HA 0.443 4.749 4.320 -0.022 0.000 0.275 97 K C 0.228 176.880 176.600 0.087 0.000 1.024 97 K CA -0.690 55.678 56.287 0.134 0.000 0.887 97 K CB 1.427 33.965 32.500 0.064 0.000 1.084 97 K HN 0.286 nan 8.250 nan 0.000 0.463 98 M N 4.550 124.128 119.600 -0.036 0.000 2.194 98 M HA -0.027 4.440 4.480 -0.022 0.000 0.347 98 M C 0.920 177.122 176.300 -0.162 0.000 1.439 98 M CA -0.078 54.977 55.300 -0.407 0.000 1.131 98 M CB 0.741 33.028 32.600 -0.521 0.000 1.733 98 M HN 0.393 nan 8.290 nan 0.000 0.467 99 V N 4.949 124.775 119.914 -0.147 0.000 2.343 99 V HA -0.313 3.794 4.120 -0.022 0.000 0.247 99 V C 1.629 177.737 176.094 0.025 0.000 1.051 99 V CA 2.228 64.519 62.300 -0.015 0.000 1.036 99 V CB -1.074 30.736 31.823 -0.021 0.000 0.654 99 V HN 0.830 nan 8.190 nan 0.000 0.451 100 N N 0.291 118.979 118.700 -0.020 0.000 2.069 100 N HA -0.200 4.526 4.740 -0.022 0.000 0.191 100 N C 1.921 177.452 175.510 0.035 0.000 1.031 100 N CA 1.551 54.623 53.050 0.036 0.000 0.852 100 N CB -0.376 38.173 38.487 0.103 0.000 1.018 100 N HN 0.498 nan 8.380 nan 0.000 0.423 101 E N 0.832 121.037 120.200 0.009 0.000 2.072 101 E HA -0.047 4.290 4.350 -0.022 0.000 0.191 101 E C 1.822 178.426 176.600 0.007 0.000 0.985 101 E CA 0.924 57.323 56.400 -0.002 0.000 0.801 101 E CB -0.166 29.538 29.700 0.007 0.000 0.750 101 E HN 0.308 nan 8.360 nan 0.000 0.452 102 A N 1.487 124.344 122.820 0.061 0.000 1.917 102 A HA -0.186 4.121 4.320 -0.022 0.000 0.219 102 A C 2.458 180.057 177.584 0.026 0.000 1.182 102 A CA 1.496 53.618 52.037 0.141 0.000 0.633 102 A CB -0.815 18.374 19.000 0.315 0.000 0.819 102 A HN 0.310 nan 8.150 nan 0.000 0.448 103 L N -0.727 120.504 121.223 0.012 0.000 2.046 103 L HA -0.169 4.157 4.340 -0.022 0.000 0.208 103 L C 2.555 179.324 176.870 -0.168 0.000 1.077 103 L CA 1.193 55.927 54.840 -0.176 0.000 0.747 103 L CB -0.524 41.511 42.059 -0.041 0.000 0.896 103 L HN 0.263 nan 8.230 nan 0.000 0.432 104 V N -0.330 119.545 119.914 -0.065 0.000 2.343 104 V HA -0.265 3.842 4.120 -0.022 0.000 0.247 104 V C 2.640 178.718 176.094 -0.027 0.000 1.051 104 V CA 1.742 64.029 62.300 -0.022 0.000 1.036 104 V CB -0.598 31.226 31.823 0.002 0.000 0.654 104 V HN 0.396 nan 8.190 nan 0.000 0.451 105 R N 0.545 121.010 120.500 -0.057 0.000 2.120 105 R HA -0.124 4.203 4.340 -0.022 0.000 0.234 105 R C 2.049 178.309 176.300 -0.067 0.000 1.123 105 R CA 1.440 57.508 56.100 -0.054 0.000 0.975 105 R CB -0.428 29.847 30.300 -0.041 0.000 0.866 105 R HN 0.462 nan 8.270 nan 0.000 0.446 106 Q N -0.611 119.096 119.800 -0.155 0.000 2.403 106 Q HA 0.185 4.511 4.340 -0.022 0.000 0.203 106 Q C 0.576 176.467 176.000 -0.181 0.000 0.932 106 Q CA 0.793 56.468 55.803 -0.214 0.000 0.945 106 Q CB 0.489 28.930 28.738 -0.495 0.000 1.045 106 Q HN 0.579 nan 8.270 nan 0.000 0.511 107 G N 1.348 110.094 108.800 -0.090 0.000 2.198 107 G HA2 -0.256 3.691 3.960 -0.022 0.000 0.260 107 G HA3 -0.256 3.691 3.960 -0.022 0.000 0.260 107 G C 0.433 175.132 174.900 -0.336 0.000 1.025 107 G CA 0.325 45.376 45.100 -0.081 0.000 0.769 107 G HN 0.418 nan 8.290 nan 0.000 0.507 108 L N -0.621 120.421 121.223 -0.303 0.000 2.857 108 L HA 0.651 4.978 4.340 -0.022 0.000 0.249 108 L C 0.978 177.722 176.870 -0.210 0.000 1.172 108 L CA 0.542 55.197 54.840 -0.308 0.000 0.980 108 L CB 0.184 42.041 42.059 -0.337 0.000 1.299 108 L HN 0.681 nan 8.230 nan 0.000 0.535 109 A N -0.113 122.601 122.820 -0.178 0.000 2.599 109 A HA 0.615 4.921 4.320 -0.022 0.000 0.294 109 A C -1.327 176.235 177.584 -0.038 0.000 1.055 109 A CA -0.705 51.274 52.037 -0.097 0.000 0.683 109 A CB 1.459 20.433 19.000 -0.044 0.000 1.278 109 A HN 0.013 nan 8.150 nan 0.000 0.412 110 K N 0.529 120.926 120.400 -0.006 0.000 2.208 110 K HA 0.636 4.943 4.320 -0.022 0.000 0.247 110 K C -0.754 175.902 176.600 0.093 0.000 0.953 110 K CA -0.877 55.466 56.287 0.094 0.000 0.837 110 K CB 2.307 34.851 32.500 0.072 0.000 1.131 110 K HN 0.437 nan 8.250 nan 0.000 0.431 111 V N 2.693 122.675 119.914 0.114 0.000 2.479 111 V HA 0.076 4.183 4.120 -0.022 0.000 0.281 111 V C 0.607 176.753 176.094 0.087 0.000 1.031 111 V CA -0.218 62.134 62.300 0.088 0.000 1.038 111 V CB 0.532 32.397 31.823 0.070 0.000 0.981 111 V HN 0.898 nan 8.190 nan 0.000 0.478 112 A N 4.708 127.581 122.820 0.088 0.000 2.310 112 A HA 0.354 4.660 4.320 -0.022 0.000 0.260 112 A C -0.282 177.354 177.584 0.087 0.000 1.112 112 A CA -0.299 51.803 52.037 0.108 0.000 0.804 112 A CB -0.015 19.062 19.000 0.128 0.000 1.081 112 A HN 0.796 nan 8.150 nan 0.000 0.499 113 Y N 1.065 121.352 120.300 -0.022 0.000 2.587 113 Y HA 0.337 4.873 4.550 -0.023 0.000 0.344 113 Y C 0.085 175.834 175.900 -0.251 0.000 1.061 113 Y CA 0.240 58.255 58.100 -0.141 0.000 1.370 113 Y CB -0.033 38.321 38.460 -0.177 0.000 1.163 113 Y HN 0.340 nan 8.280 nan 0.000 0.527 114 V N 8.019 127.619 119.914 -0.522 0.000 2.555 114 V HA -0.017 4.089 4.120 -0.022 0.000 0.286 114 V C -0.675 175.129 176.094 -0.482 0.000 1.044 114 V CA -0.360 61.733 62.300 -0.344 0.000 1.026 114 V CB -0.103 31.606 31.823 -0.190 0.000 0.981 114 V HN 0.550 nan 8.190 nan 0.000 0.480 115 Y N 2.673 122.952 120.300 -0.035 0.000 2.491 115 Y HA 0.341 4.877 4.550 -0.023 0.000 0.334 115 Y C 0.643 176.546 175.900 0.005 0.000 0.969 115 Y CA -0.503 57.600 58.100 0.006 0.000 1.241 115 Y CB 0.789 39.285 38.460 0.060 0.000 1.105 115 Y HN 0.690 nan 8.280 nan 0.000 0.503 116 E N 5.369 125.628 120.200 0.099 0.000 2.415 116 E HA 0.014 4.350 4.350 -0.022 0.000 0.262 116 E C -1.419 175.241 176.600 0.101 0.000 1.038 116 E CA -1.136 55.308 56.400 0.073 0.000 0.921 116 E CB 0.813 30.535 29.700 0.037 0.000 0.950 116 E HN 0.398 nan 8.360 nan 0.000 0.438 117 P HA 0.041 nan 4.420 nan 0.000 0.249 117 P C -0.557 176.789 177.300 0.075 0.000 1.229 117 P CA 0.140 63.278 63.100 0.063 0.000 0.788 117 P CB 0.294 32.025 31.700 0.052 0.000 1.072 118 N N 2.009 120.766 118.700 0.095 0.000 3.245 118 N HA 0.040 4.766 4.740 -0.022 0.000 0.296 118 N C 0.437 176.018 175.510 0.119 0.000 1.254 118 N CA 0.124 53.236 53.050 0.103 0.000 1.190 118 N CB -1.027 37.515 38.487 0.092 0.000 1.460 118 N HN 0.516 nan 8.380 nan 0.000 0.538 119 N N -2.675 116.090 118.700 0.107 0.000 2.217 119 N HA 0.040 4.767 4.740 -0.022 0.000 0.239 119 N C 0.341 175.894 175.510 0.073 0.000 1.330 119 N CA -0.294 52.816 53.050 0.099 0.000 0.838 119 N CB 0.235 38.747 38.487 0.042 0.000 1.287 119 N HN -0.213 nan 8.380 nan 0.000 0.498 120 T N 0.315 114.892 114.554 0.037 0.000 2.653 120 T HA -0.179 4.157 4.350 -0.022 0.000 0.268 120 T C 0.745 175.327 174.700 -0.196 0.000 1.035 120 T CA 1.347 63.365 62.100 -0.136 0.000 1.154 120 T CB -0.343 68.350 68.868 -0.290 0.000 0.862 120 T HN 0.456 nan 8.240 nan 0.000 0.441 121 H N 0.629 119.704 119.070 0.009 0.000 2.537 121 H HA 0.310 4.852 4.556 -0.023 0.000 0.295 121 H C 1.820 177.193 175.328 0.075 0.000 1.054 121 H CA -0.152 55.864 56.048 -0.052 0.000 1.156 121 H CB -0.140 29.431 29.762 -0.318 0.000 1.468 121 H HN 0.576 nan 8.280 nan 0.000 0.551 122 E N 0.922 121.217 120.200 0.158 0.000 2.031 122 E HA -0.186 4.151 4.350 -0.022 0.000 0.193 122 E C 1.341 177.998 176.600 0.094 0.000 0.994 122 E CA 0.942 57.412 56.400 0.117 0.000 0.800 122 E CB 0.473 30.209 29.700 0.060 0.000 0.752 122 E HN 0.237 nan 8.360 nan 0.000 0.447 123 Q N -0.222 119.629 119.800 0.086 0.000 2.135 123 Q HA -0.207 4.119 4.340 -0.022 0.000 0.204 123 Q C 2.051 178.104 176.000 0.088 0.000 0.981 123 Q CA 1.790 57.633 55.803 0.066 0.000 0.856 123 Q CB -0.782 27.990 28.738 0.057 0.000 0.902 123 Q HN 0.510 nan 8.270 nan 0.000 0.425 124 H N 0.595 119.683 119.070 0.030 0.000 2.352 124 H HA -0.032 4.511 4.556 -0.021 0.000 0.299 124 H C 1.916 177.245 175.328 0.003 0.000 1.097 124 H CA 1.536 57.590 56.048 0.010 0.000 1.311 124 H CB -0.146 29.616 29.762 -0.000 0.000 1.377 124 H HN 0.122 nan 8.280 nan 0.000 0.504 125 L N -0.259 120.964 121.223 -0.000 0.000 2.109 125 L HA -0.075 4.251 4.340 -0.022 0.000 0.207 125 L C 2.639 179.478 176.870 -0.053 0.000 1.086 125 L CA 1.015 55.822 54.840 -0.054 0.000 0.760 125 L CB -0.343 41.751 42.059 0.059 0.000 0.910 125 L HN 0.295 nan 8.230 nan 0.000 0.437 126 R N 0.556 121.043 120.500 -0.020 0.000 2.120 126 R HA -0.145 4.181 4.340 -0.022 0.000 0.234 126 R C 2.195 178.455 176.300 -0.067 0.000 1.123 126 R CA 1.041 57.123 56.100 -0.030 0.000 0.975 126 R CB -0.279 30.011 30.300 -0.017 0.000 0.866 126 R HN 0.406 nan 8.270 nan 0.000 0.446 127 K N 0.384 120.734 120.400 -0.082 0.000 2.057 127 K HA -0.033 4.273 4.320 -0.022 0.000 0.206 127 K C 2.263 178.786 176.600 -0.128 0.000 1.050 127 K CA 1.515 57.743 56.287 -0.098 0.000 0.935 127 K CB -0.022 32.426 32.500 -0.087 0.000 0.715 127 K HN 0.008 nan 8.250 nan 0.000 0.439 128 S N 1.060 116.658 115.700 -0.170 0.000 2.402 128 S HA -0.169 4.287 4.470 -0.022 0.000 0.229 128 S C 1.883 176.423 174.600 -0.101 0.000 1.021 128 S CA 1.117 59.226 58.200 -0.151 0.000 0.974 128 S CB -0.098 62.988 63.200 -0.191 0.000 0.800 128 S HN 0.358 nan 8.310 nan 0.000 0.484 129 E N 1.240 121.392 120.200 -0.081 0.000 2.106 129 E HA -0.097 4.239 4.350 -0.022 0.000 0.192 129 E C 2.114 178.589 176.600 -0.209 0.000 0.984 129 E CA 0.871 57.237 56.400 -0.056 0.000 0.806 129 E CB -0.201 29.504 29.700 0.008 0.000 0.750 129 E HN 0.479 nan 8.360 nan 0.000 0.458 130 A N 0.775 123.479 122.820 -0.193 0.000 1.933 130 A HA -0.236 4.071 4.320 -0.022 0.000 0.218 130 A C 2.113 179.560 177.584 -0.228 0.000 1.175 130 A CA 1.692 53.589 52.037 -0.234 0.000 0.628 130 A CB -0.533 18.372 19.000 -0.158 0.000 0.814 130 A HN 0.268 nan 8.150 nan 0.000 0.444 131 Q N -0.138 119.563 119.800 -0.164 0.000 2.046 131 Q HA 0.004 4.330 4.340 -0.022 0.000 0.200 131 Q C 2.112 178.030 176.000 -0.137 0.000 0.975 131 Q CA 2.198 57.923 55.803 -0.130 0.000 0.836 131 Q CB -0.669 28.014 28.738 -0.093 0.000 0.896 131 Q HN 0.533 nan 8.270 nan 0.000 0.428 132 A N 0.483 123.228 122.820 -0.125 0.000 1.940 132 A HA -0.238 4.069 4.320 -0.022 0.000 0.219 132 A C 2.066 179.550 177.584 -0.166 0.000 1.176 132 A CA 1.938 53.941 52.037 -0.057 0.000 0.631 132 A CB -0.624 18.425 19.000 0.082 0.000 0.814 132 A HN 0.416 nan 8.150 nan 0.000 0.446 133 K N -0.189 119.874 120.400 -0.561 0.000 2.057 133 K HA -0.127 4.180 4.320 -0.022 0.000 0.206 133 K C 2.128 178.517 176.600 -0.352 0.000 1.050 133 K CA 1.651 57.420 56.287 -0.864 0.000 0.935 133 K CB -0.184 31.549 32.500 -1.278 0.000 0.715 133 K HN 0.397 nan 8.250 nan 0.000 0.439 134 K N 0.728 120.969 120.400 -0.265 0.000 2.103 134 K HA -0.160 4.147 4.320 -0.022 0.000 0.207 134 K C 1.255 177.800 176.600 -0.092 0.000 1.048 134 K CA 1.824 58.019 56.287 -0.154 0.000 0.930 134 K CB 0.114 32.537 32.500 -0.130 0.000 0.716 134 K HN 0.264 nan 8.250 nan 0.000 0.444 135 E N 0.244 120.398 120.200 -0.076 0.000 2.489 135 E HA -0.015 4.321 4.350 -0.022 0.000 0.193 135 E C -0.576 176.025 176.600 0.001 0.000 1.057 135 E CA 0.074 56.455 56.400 -0.031 0.000 0.866 135 E CB 0.281 29.968 29.700 -0.023 0.000 0.916 135 E HN 0.166 nan 8.360 nan 0.000 0.500 136 K N 0.866 121.274 120.400 0.013 0.000 3.150 136 K HA -0.189 4.117 4.320 -0.022 0.000 0.267 136 K C -0.696 175.967 176.600 0.105 0.000 1.028 136 K CA 0.182 56.521 56.287 0.086 0.000 0.753 136 K CB -1.711 30.823 32.500 0.057 0.000 1.288 136 K HN 0.206 nan 8.250 nan 0.000 0.473 137 L N 1.085 122.386 121.223 0.130 0.000 2.305 137 L HA 0.169 4.496 4.340 -0.022 0.000 0.281 137 L C 1.555 178.396 176.870 -0.048 0.000 1.085 137 L CA -0.512 54.361 54.840 0.055 0.000 0.813 137 L CB 0.690 42.771 42.059 0.036 0.000 1.157 137 L HN 0.345 nan 8.230 nan 0.000 0.436 138 N N 2.114 120.724 118.700 -0.151 0.000 1.938 138 N HA -0.383 4.343 4.740 -0.022 0.000 0.149 138 N C 1.291 176.309 175.510 -0.821 0.000 0.379 138 N CA 2.547 55.303 53.050 -0.491 0.000 1.362 138 N CB -0.689 37.425 38.487 -0.621 0.000 1.333 138 N HN 0.618 nan 8.380 nan 0.000 0.412 139 I N 0.029 119.961 120.570 -1.062 0.000 2.248 139 I HA -0.231 3.925 4.170 -0.022 0.000 0.248 139 I C 1.564 177.290 176.117 -0.651 0.000 1.107 139 I CA 1.676 62.392 61.300 -0.972 0.000 1.373 139 I CB -0.310 37.023 38.000 -1.111 0.000 1.055 139 I HN 0.406 nan 8.210 nan 0.000 0.418 140 W N 0.747 121.932 121.300 -0.193 0.000 3.388 140 W HA 0.128 4.777 4.660 -0.019 0.000 0.324 140 W C 1.240 177.721 176.519 -0.064 0.000 1.250 140 W CA -0.479 56.804 57.345 -0.102 0.000 1.809 140 W CB -0.309 29.093 29.460 -0.095 0.000 1.083 140 W HN -0.011 nan 8.180 nan 0.000 0.685 141 S N 0.847 116.601 115.700 0.089 0.000 2.545 141 S HA 0.777 5.233 4.470 -0.022 0.000 0.275 141 S C -0.064 174.591 174.600 0.090 0.000 1.299 141 S CA 0.294 58.549 58.200 0.091 0.000 1.048 141 S CB 1.459 64.708 63.200 0.082 0.000 0.938 141 S HN 0.298 nan 8.310 nan 0.000 0.496 142 E N 0.000 120.247 120.200 0.078 0.000 2.725 142 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 142 E CA 0.000 nan 56.400 nan 0.000 0.976 142 E CB 0.000 nan 29.700 nan 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440