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 3o7m_1_C DATA FIRST_RESID 3 DATA SEQUENCE IEIKDTLISE EQLQEKVKEL ALQIERDFEG EEIVVIAVLK GSFVFAADLI DATA SEQUENCE RHIKNDVTID FISASSYGXX XXXXXKVKLL KDIDVNITGK NVIVVEDIID DATA SEQUENCE SGLTLHFLKD HFFMHKPKAL KFCTLLDKPE RRKVDLTAEY VGFQIPDEFI DATA SEQUENCE VGYGIDCAEK YRNLPFIASV V 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.226 176.117 0.182 0.000 1.063 3 I CA 0.000 61.371 61.300 0.119 0.000 1.566 3 I CB 0.000 38.123 38.000 0.204 0.000 1.214 4 E N 6.628 126.880 120.200 0.087 0.000 2.227 4 E HA 0.647 4.997 4.350 0.000 0.000 0.268 4 E C -0.896 175.675 176.600 -0.048 0.000 0.907 4 E CA -0.995 55.442 56.400 0.062 0.000 0.786 4 E CB 2.563 32.285 29.700 0.037 0.000 1.191 4 E HN 0.241 nan 8.360 nan 0.000 0.411 5 I N 2.882 123.386 120.570 -0.110 0.000 2.556 5 I HA 0.043 4.213 4.170 0.000 0.000 0.284 5 I C 0.990 177.071 176.117 -0.060 0.000 1.114 5 I CA 0.323 61.524 61.300 -0.166 0.000 1.418 5 I CB 0.769 38.680 38.000 -0.148 0.000 1.394 5 I HN 0.832 nan 8.210 nan 0.000 0.552 6 K N 4.382 124.753 120.400 -0.049 0.000 2.312 6 K HA 0.150 4.470 4.320 0.000 0.000 0.230 6 K C -0.239 176.345 176.600 -0.027 0.000 1.048 6 K CA 0.097 56.367 56.287 -0.028 0.000 0.938 6 K CB 0.575 33.062 32.500 -0.021 0.000 1.139 6 K HN 0.575 nan 8.250 nan 0.000 0.461 7 D N 0.965 121.350 120.400 -0.024 0.000 2.481 7 D HA 0.176 4.816 4.640 0.000 0.000 0.244 7 D C -1.156 175.120 176.300 -0.039 0.000 1.057 7 D CA -0.312 53.663 54.000 -0.042 0.000 0.848 7 D CB 2.193 42.970 40.800 -0.038 0.000 1.388 7 D HN 0.127 nan 8.370 nan 0.000 0.475 8 T N 1.946 116.441 114.554 -0.098 0.000 2.799 8 T HA 0.147 4.497 4.350 0.000 0.000 0.296 8 T C 1.694 176.347 174.700 -0.078 0.000 0.947 8 T CA -0.015 62.020 62.100 -0.110 0.000 1.141 8 T CB 0.569 69.241 68.868 -0.326 0.000 0.891 8 T HN 0.190 nan 8.240 nan 0.000 0.533 9 L N 3.464 124.658 121.223 -0.048 0.000 2.221 9 L HA 0.398 4.738 4.340 0.000 0.000 0.202 9 L C 0.471 177.250 176.870 -0.152 0.000 1.074 9 L CA 0.735 55.522 54.840 -0.088 0.000 0.795 9 L CB 0.144 42.153 42.059 -0.083 0.000 0.960 9 L HN 0.530 nan 8.230 nan 0.000 0.458 10 I N -0.292 120.174 120.570 -0.172 0.000 2.500 10 I HA 0.165 4.335 4.170 0.000 0.000 0.286 10 I C 0.011 176.042 176.117 -0.143 0.000 1.063 10 I CA -0.505 60.632 61.300 -0.272 0.000 1.062 10 I CB 2.007 39.653 38.000 -0.591 0.000 1.223 10 I HN -0.010 nan 8.210 nan 0.000 0.435 11 S N 3.469 119.102 115.700 -0.111 0.000 2.593 11 S HA 0.114 4.584 4.470 0.000 0.000 0.269 11 S C 1.092 175.685 174.600 -0.012 0.000 1.334 11 S CA -0.251 57.920 58.200 -0.049 0.000 1.015 11 S CB 1.653 64.814 63.200 -0.065 0.000 0.912 11 S HN 0.827 nan 8.310 nan 0.000 0.541 12 E N 0.932 121.172 120.200 0.067 0.000 2.097 12 E HA -0.261 4.089 4.350 0.000 0.000 0.196 12 E C 1.738 178.356 176.600 0.030 0.000 1.000 12 E CA 1.783 58.227 56.400 0.073 0.000 0.804 12 E CB -0.179 29.601 29.700 0.134 0.000 0.740 12 E HN 0.842 nan 8.360 nan 0.000 0.454 13 E N 0.002 120.216 120.200 0.024 0.000 2.051 13 E HA -0.217 4.133 4.350 0.000 0.000 0.192 13 E C 2.303 178.917 176.600 0.024 0.000 0.991 13 E CA 1.181 57.596 56.400 0.024 0.000 0.799 13 E CB -0.066 29.644 29.700 0.016 0.000 0.748 13 E HN 0.414 nan 8.360 nan 0.000 0.449 14 Q N 0.412 120.223 119.800 0.018 0.000 2.084 14 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 14 Q C 2.387 178.468 176.000 0.135 0.000 0.978 14 Q CA 1.019 56.863 55.803 0.070 0.000 0.844 14 Q CB -0.094 28.670 28.738 0.043 0.000 0.898 14 Q HN 0.279 nan 8.270 nan 0.000 0.426 15 L N 0.208 121.440 121.223 0.014 0.000 1.994 15 L HA -0.258 4.082 4.340 0.000 0.000 0.208 15 L C 2.457 179.341 176.870 0.023 0.000 1.071 15 L CA 1.060 55.874 54.840 -0.042 0.000 0.745 15 L CB -0.346 41.463 42.059 -0.416 0.000 0.892 15 L HN 0.196 nan 8.230 nan 0.000 0.431 16 Q N -0.213 119.603 119.800 0.025 0.000 2.084 16 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 16 Q C 2.020 178.015 176.000 -0.009 0.000 0.978 16 Q CA 1.546 57.374 55.803 0.042 0.000 0.844 16 Q CB -0.332 28.444 28.738 0.064 0.000 0.898 16 Q HN 0.447 nan 8.270 nan 0.000 0.426 17 E N 0.107 120.311 120.200 0.007 0.000 2.058 17 E HA -0.264 4.086 4.350 0.000 0.000 0.194 17 E C 1.718 178.301 176.600 -0.028 0.000 0.997 17 E CA 1.439 57.831 56.400 -0.013 0.000 0.801 17 E CB 0.060 29.767 29.700 0.012 0.000 0.746 17 E HN 0.035 nan 8.360 nan 0.000 0.450 18 K N 0.251 120.653 120.400 0.002 0.000 2.057 18 K HA -0.089 4.231 4.320 0.000 0.000 0.206 18 K C 1.949 178.539 176.600 -0.018 0.000 1.050 18 K CA 1.184 57.427 56.287 -0.075 0.000 0.935 18 K CB -0.497 31.871 32.500 -0.220 0.000 0.715 18 K HN 0.052 nan 8.250 nan 0.000 0.439 19 V N 1.326 121.276 119.914 0.059 0.000 2.332 19 V HA -0.291 3.829 4.120 0.000 0.000 0.248 19 V C 2.095 178.168 176.094 -0.036 0.000 1.055 19 V CA 2.095 64.470 62.300 0.124 0.000 1.038 19 V CB -0.400 31.540 31.823 0.196 0.000 0.651 19 V HN 0.367 nan 8.190 nan 0.000 0.450 20 K N -0.349 119.949 120.400 -0.170 0.000 2.097 20 K HA -0.226 4.094 4.320 0.000 0.000 0.206 20 K C 2.224 178.767 176.600 -0.095 0.000 1.049 20 K CA 1.666 57.807 56.287 -0.244 0.000 0.933 20 K CB -0.170 32.163 32.500 -0.278 0.000 0.717 20 K HN 0.566 nan 8.250 nan 0.000 0.442 21 E N 1.198 121.360 120.200 -0.063 0.000 2.051 21 E HA -0.182 4.168 4.350 0.000 0.000 0.192 21 E C 1.973 178.568 176.600 -0.009 0.000 0.991 21 E CA 0.931 57.311 56.400 -0.034 0.000 0.799 21 E CB 0.029 29.701 29.700 -0.047 0.000 0.748 21 E HN 0.205 nan 8.360 nan 0.000 0.449 22 L N 0.359 121.585 121.223 0.005 0.000 2.056 22 L HA -0.137 4.203 4.340 0.000 0.000 0.207 22 L C 2.702 179.537 176.870 -0.057 0.000 1.078 22 L CA 0.978 55.832 54.840 0.023 0.000 0.749 22 L CB -0.500 41.614 42.059 0.092 0.000 0.901 22 L HN 0.213 nan 8.230 nan 0.000 0.433 23 A N 0.289 123.082 122.820 -0.045 0.000 1.902 23 A HA -0.174 4.146 4.320 0.000 0.000 0.217 23 A C 2.267 179.833 177.584 -0.029 0.000 1.181 23 A CA 1.478 53.486 52.037 -0.048 0.000 0.623 23 A CB -0.712 18.300 19.000 0.020 0.000 0.818 23 A HN 0.354 nan 8.150 nan 0.000 0.443 24 L N -1.135 120.082 121.223 -0.011 0.000 2.083 24 L HA -0.244 4.096 4.340 0.000 0.000 0.209 24 L C 2.887 179.765 176.870 0.014 0.000 1.083 24 L CA 1.807 56.650 54.840 0.005 0.000 0.752 24 L CB -0.484 41.578 42.059 0.005 0.000 0.899 24 L HN 0.562 nan 8.230 nan 0.000 0.433 25 Q N 0.423 120.237 119.800 0.023 0.000 2.020 25 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 25 Q C 2.339 178.385 176.000 0.077 0.000 0.982 25 Q CA 1.732 57.584 55.803 0.082 0.000 0.838 25 Q CB -0.048 28.785 28.738 0.158 0.000 0.899 25 Q HN 0.468 nan 8.270 nan 0.000 0.423 26 I N 0.627 121.155 120.570 -0.069 0.000 2.163 26 I HA -0.297 3.873 4.170 0.000 0.000 0.243 26 I C 2.155 178.329 176.117 0.095 0.000 1.085 26 I CA 1.433 62.684 61.300 -0.082 0.000 1.347 26 I CB -0.288 37.535 38.000 -0.294 0.000 1.044 26 I HN 0.311 nan 8.210 nan 0.000 0.408 27 E N 0.698 120.920 120.200 0.036 0.000 2.085 27 E HA -0.260 4.090 4.350 0.000 0.000 0.194 27 E C 2.244 178.875 176.600 0.052 0.000 0.994 27 E CA 1.431 57.862 56.400 0.052 0.000 0.801 27 E CB -0.104 29.611 29.700 0.025 0.000 0.743 27 E HN 0.587 nan 8.360 nan 0.000 0.453 28 R N 0.569 121.086 120.500 0.029 0.000 2.153 28 R HA -0.026 4.314 4.340 0.000 0.000 0.218 28 R C 1.279 177.553 176.300 -0.045 0.000 1.072 28 R CA 1.186 57.287 56.100 0.003 0.000 0.990 28 R CB -0.088 30.212 30.300 0.001 0.000 0.889 28 R HN -0.007 nan 8.270 nan 0.000 0.452 29 D N 0.548 120.906 120.400 -0.071 0.000 2.269 29 D HA -0.067 4.573 4.640 0.000 0.000 0.208 29 D C 0.241 176.174 176.300 -0.612 0.000 0.963 29 D CA 1.057 54.870 54.000 -0.312 0.000 0.864 29 D CB 0.103 40.724 40.800 -0.298 0.000 0.936 29 D HN 0.283 nan 8.370 nan 0.000 0.505 30 F N 0.497 120.453 119.950 0.010 0.000 2.835 30 F HA 0.187 4.714 4.527 0.000 0.000 0.342 30 F C 0.596 176.386 175.800 -0.017 0.000 1.202 30 F CA -0.747 57.247 58.000 -0.009 0.000 1.240 30 F CB 0.286 39.271 39.000 -0.026 0.000 1.005 30 F HN -0.316 nan 8.300 nan 0.000 0.507 31 E N 0.760 121.003 120.200 0.072 0.000 2.529 31 E HA 0.207 4.557 4.350 0.000 0.000 0.259 31 E C 1.396 178.025 176.600 0.049 0.000 0.966 31 E CA 1.115 57.543 56.400 0.047 0.000 0.937 31 E CB 0.445 30.153 29.700 0.013 0.000 0.923 31 E HN 0.660 nan 8.360 nan 0.000 0.468 32 G N 3.508 112.332 108.800 0.039 0.000 2.155 32 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 32 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 32 G C -0.070 174.851 174.900 0.034 0.000 0.983 32 G CA 0.705 45.821 45.100 0.028 0.000 0.676 32 G HN 0.589 nan 8.290 nan 0.000 0.528 33 E N -0.422 119.813 120.200 0.057 0.000 2.369 33 E HA 0.455 4.805 4.350 0.000 0.000 0.270 33 E C -0.329 176.274 176.600 0.005 0.000 0.909 33 E CA -0.887 55.542 56.400 0.049 0.000 0.775 33 E CB 1.605 31.373 29.700 0.114 0.000 1.270 33 E HN 0.357 nan 8.360 nan 0.000 0.445 34 E N 1.222 121.401 120.200 -0.035 0.000 2.373 34 E HA 0.340 4.690 4.350 0.000 0.000 0.263 34 E C -0.480 176.023 176.600 -0.163 0.000 1.073 34 E CA 0.040 56.389 56.400 -0.084 0.000 0.894 34 E CB 0.952 30.604 29.700 -0.080 0.000 1.008 34 E HN 0.268 nan 8.360 nan 0.000 0.420 35 I N 1.592 122.037 120.570 -0.207 0.000 2.686 35 I HA 0.252 4.422 4.170 0.000 0.000 0.295 35 I C -0.868 175.088 176.117 -0.267 0.000 1.114 35 I CA -1.013 60.093 61.300 -0.323 0.000 1.038 35 I CB 2.138 39.909 38.000 -0.381 0.000 1.238 35 I HN 0.160 nan 8.210 nan 0.000 0.420 36 V N 6.159 125.894 119.914 -0.298 0.000 2.370 36 V HA 0.367 4.487 4.120 0.000 0.000 0.283 36 V C -0.113 175.796 176.094 -0.308 0.000 1.023 36 V CA -0.686 61.454 62.300 -0.267 0.000 0.857 36 V CB 1.829 33.500 31.823 -0.252 0.000 0.985 36 V HN 0.386 nan 8.190 nan 0.000 0.443 37 V N 6.782 126.525 119.914 -0.284 0.000 2.370 37 V HA 0.487 4.607 4.120 0.000 0.000 0.283 37 V C -0.115 175.795 176.094 -0.306 0.000 1.023 37 V CA -0.307 61.819 62.300 -0.289 0.000 0.857 37 V CB 1.553 33.217 31.823 -0.266 0.000 0.985 37 V HN 0.678 nan 8.190 nan 0.000 0.443 38 I N 4.542 124.938 120.570 -0.289 0.000 2.355 38 I HA 0.630 4.800 4.170 0.000 0.000 0.288 38 I C 0.403 176.438 176.117 -0.136 0.000 0.999 38 I CA -0.428 60.722 61.300 -0.251 0.000 1.163 38 I CB 1.682 39.519 38.000 -0.271 0.000 1.316 38 I HN 0.649 nan 8.210 nan 0.000 0.454 39 A N 6.593 129.316 122.820 -0.160 0.000 2.290 39 A HA 0.634 4.954 4.320 0.000 0.000 0.310 39 A C -0.288 177.420 177.584 0.207 0.000 1.202 39 A CA -0.458 51.600 52.037 0.036 0.000 0.837 39 A CB 0.841 19.878 19.000 0.061 0.000 1.139 39 A HN 0.474 nan 8.150 nan 0.000 0.509 40 V N 4.803 124.857 119.914 0.234 0.000 2.389 40 V HA 0.133 4.253 4.120 0.000 0.000 0.264 40 V C 0.486 176.729 176.094 0.247 0.000 1.049 40 V CA -0.043 62.404 62.300 0.244 0.000 0.932 40 V CB 0.238 32.199 31.823 0.231 0.000 1.011 40 V HN 0.762 nan 8.190 nan 0.000 0.475 41 L N 5.012 126.375 121.223 0.233 0.000 2.467 41 L HA 0.236 4.576 4.340 0.000 0.000 0.270 41 L C 1.349 178.293 176.870 0.123 0.000 1.205 41 L CA 0.094 55.037 54.840 0.172 0.000 0.828 41 L CB 0.582 42.692 42.059 0.085 0.000 1.101 41 L HN 0.647 nan 8.230 nan 0.000 0.479 42 K N 1.338 121.801 120.400 0.106 0.000 2.287 42 K HA 0.065 4.385 4.320 0.000 0.000 0.199 42 K C 1.885 178.646 176.600 0.268 0.000 1.061 42 K CA 0.711 57.063 56.287 0.109 0.000 0.976 42 K CB 0.032 32.549 32.500 0.028 0.000 0.898 42 K HN 0.885 nan 8.250 nan 0.000 0.492 43 G N 1.754 110.690 108.800 0.227 0.000 2.475 43 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 43 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 43 G C 1.489 176.533 174.900 0.239 0.000 1.125 43 G CA 1.437 46.680 45.100 0.239 0.000 0.755 43 G HN 0.400 nan 8.290 nan 0.000 0.565 44 S N 0.820 116.682 115.700 0.270 0.000 2.603 44 S HA 0.007 4.477 4.470 0.000 0.000 0.229 44 S C 1.987 176.732 174.600 0.242 0.000 0.972 44 S CA 0.940 59.303 58.200 0.272 0.000 0.935 44 S CB -0.634 62.745 63.200 0.298 0.000 0.769 44 S HN 0.644 nan 8.310 nan 0.000 0.536 45 F N 1.324 121.352 119.950 0.130 0.000 2.216 45 F HA 0.062 4.589 4.527 0.000 0.000 0.300 45 F C 1.764 177.590 175.800 0.044 0.000 1.085 45 F CA 0.593 58.672 58.000 0.132 0.000 1.326 45 F CB -0.752 38.308 39.000 0.100 0.000 1.027 45 F HN 0.087 nan 8.300 nan 0.000 0.497 46 V N 0.704 120.048 119.914 -0.950 0.000 2.270 46 V HA -0.248 3.872 4.120 0.000 0.000 0.245 46 V C 2.321 178.142 176.094 -0.454 0.000 1.043 46 V CA 2.002 63.767 62.300 -0.892 0.000 1.014 46 V CB -1.071 30.085 31.823 -1.112 0.000 0.645 46 V HN 0.474 nan 8.190 nan 0.000 0.447 47 F N 1.897 121.560 119.950 -0.479 0.000 2.120 47 F HA -0.219 4.308 4.527 0.000 0.000 0.300 47 F C 2.267 178.074 175.800 0.011 0.000 1.095 47 F CA 1.405 59.369 58.000 -0.060 0.000 1.249 47 F CB -0.882 38.201 39.000 0.138 0.000 0.995 47 F HN 0.077 nan 8.300 nan 0.000 0.480 48 A N 0.413 123.163 122.820 -0.117 0.000 1.902 48 A HA -0.024 4.296 4.320 0.000 0.000 0.217 48 A C 2.495 180.011 177.584 -0.112 0.000 1.181 48 A CA 2.016 53.935 52.037 -0.195 0.000 0.623 48 A CB -1.594 17.375 19.000 -0.052 0.000 0.818 48 A HN 0.528 nan 8.150 nan 0.000 0.443 49 A N 0.047 122.843 122.820 -0.040 0.000 1.883 49 A HA -0.204 4.116 4.320 0.000 0.000 0.217 49 A C 1.797 179.377 177.584 -0.007 0.000 1.186 49 A CA 2.031 54.063 52.037 -0.008 0.000 0.624 49 A CB -0.609 18.392 19.000 0.002 0.000 0.822 49 A HN 0.465 nan 8.150 nan 0.000 0.444 50 D N -0.608 119.805 120.400 0.023 0.000 2.097 50 D HA -0.091 4.549 4.640 0.000 0.000 0.197 50 D C 1.873 178.259 176.300 0.143 0.000 0.984 50 D CA 1.136 55.215 54.000 0.132 0.000 0.826 50 D CB -0.484 40.477 40.800 0.268 0.000 0.973 50 D HN 0.307 nan 8.370 nan 0.000 0.460 51 L N 1.470 122.695 121.223 0.004 0.000 2.012 51 L HA -0.119 4.221 4.340 0.000 0.000 0.210 51 L C 2.239 179.077 176.870 -0.052 0.000 1.073 51 L CA 1.406 56.201 54.840 -0.076 0.000 0.748 51 L CB -0.676 41.140 42.059 -0.406 0.000 0.891 51 L HN 0.155 nan 8.230 nan 0.000 0.431 52 I N -3.062 117.448 120.570 -0.100 0.000 2.493 52 I HA -0.216 3.954 4.170 0.000 0.000 0.254 52 I C 2.227 178.301 176.117 -0.072 0.000 1.160 52 I CA 1.146 62.387 61.300 -0.097 0.000 1.445 52 I CB -0.574 37.357 38.000 -0.115 0.000 1.086 52 I HN 0.167 nan 8.210 nan 0.000 0.433 53 R N 0.005 120.463 120.500 -0.071 0.000 2.316 53 R HA 0.008 4.349 4.340 0.000 0.000 0.202 53 R C 1.113 177.233 176.300 -0.301 0.000 1.029 53 R CA 0.549 56.552 56.100 -0.161 0.000 1.018 53 R CB -0.226 29.969 30.300 -0.175 0.000 0.888 53 R HN 0.595 nan 8.270 nan 0.000 0.471 54 H N -0.875 118.178 119.070 -0.028 0.000 2.672 54 H HA 0.244 4.800 4.556 0.000 0.000 0.277 54 H C -0.075 175.232 175.328 -0.035 0.000 1.074 54 H CA 0.020 56.056 56.048 -0.021 0.000 1.173 54 H CB 0.715 30.473 29.762 -0.007 0.000 1.558 54 H HN 0.015 nan 8.280 nan 0.000 0.539 55 I N 1.561 122.141 120.570 0.017 0.000 2.330 55 I HA 0.078 4.248 4.170 0.000 0.000 0.289 55 I C 1.380 177.481 176.117 -0.027 0.000 1.001 55 I CA -0.158 61.133 61.300 -0.014 0.000 1.193 55 I CB 2.184 40.150 38.000 -0.058 0.000 1.345 55 I HN -0.086 nan 8.210 nan 0.000 0.461 56 K N 4.140 124.533 120.400 -0.013 0.000 2.296 56 K HA 0.037 4.357 4.320 0.000 0.000 0.200 56 K C 0.479 177.065 176.600 -0.022 0.000 1.048 56 K CA 0.358 56.635 56.287 -0.016 0.000 0.966 56 K CB 0.195 32.693 32.500 -0.004 0.000 0.754 56 K HN 0.559 nan 8.250 nan 0.000 0.466 57 N N 2.016 120.702 118.700 -0.024 0.000 2.344 57 N HA -0.102 4.638 4.740 0.000 0.000 0.236 57 N C -0.477 175.005 175.510 -0.048 0.000 1.279 57 N CA 0.151 53.183 53.050 -0.029 0.000 0.882 57 N CB 0.294 38.762 38.487 -0.031 0.000 1.110 57 N HN 0.080 nan 8.380 nan 0.000 0.436 58 D N 0.581 120.953 120.400 -0.047 0.000 2.412 58 D HA 0.065 4.705 4.640 0.000 0.000 0.257 58 D C -1.084 175.167 176.300 -0.082 0.000 1.217 58 D CA 0.164 54.130 54.000 -0.056 0.000 0.897 58 D CB 0.281 41.052 40.800 -0.048 0.000 1.132 58 D HN 0.037 nan 8.370 nan 0.000 0.493 59 V N 3.862 123.723 119.914 -0.088 0.000 2.604 59 V HA 0.417 4.537 4.120 0.000 0.000 0.305 59 V C 0.372 176.399 176.094 -0.112 0.000 1.043 59 V CA -0.722 61.507 62.300 -0.118 0.000 0.888 59 V CB 2.247 33.995 31.823 -0.124 0.000 0.995 59 V HN 0.594 nan 8.190 nan 0.000 0.429 60 T N 5.512 119.985 114.554 -0.135 0.000 2.797 60 T HA 0.715 5.065 4.350 0.000 0.000 0.279 60 T C -0.501 174.098 174.700 -0.168 0.000 0.991 60 T CA -0.184 61.840 62.100 -0.126 0.000 0.979 60 T CB 1.211 70.009 68.868 -0.116 0.000 0.943 60 T HN 0.629 nan 8.240 nan 0.000 0.444 61 I N 0.424 120.892 120.570 -0.170 0.000 2.603 61 I HA 0.937 5.107 4.170 0.000 0.000 0.300 61 I C -0.758 175.176 176.117 -0.304 0.000 1.017 61 I CA -0.539 60.599 61.300 -0.269 0.000 1.098 61 I CB 2.065 39.889 38.000 -0.293 0.000 1.279 61 I HN 0.369 nan 8.210 nan 0.000 0.437 62 D N 3.090 123.224 120.400 -0.443 0.000 2.626 62 D HA 0.587 5.227 4.640 0.000 0.000 0.278 62 D C -1.762 174.184 176.300 -0.589 0.000 1.211 62 D CA -0.321 53.467 54.000 -0.354 0.000 0.903 62 D CB 1.848 42.581 40.800 -0.111 0.000 1.408 62 D HN 0.411 nan 8.370 nan 0.000 0.454 63 F N 0.396 120.371 119.950 0.042 0.000 2.577 63 F HA 0.630 5.157 4.527 0.000 0.000 0.318 63 F C -0.082 175.777 175.800 0.098 0.000 1.065 63 F CA -0.901 57.137 58.000 0.064 0.000 0.929 63 F CB 2.056 41.082 39.000 0.043 0.000 1.237 63 F HN 0.141 nan 8.300 nan 0.000 0.468 64 I N 0.877 121.632 120.570 0.308 0.000 2.730 64 I HA 0.640 4.810 4.170 0.000 0.000 0.298 64 I C -1.230 174.995 176.117 0.180 0.000 1.089 64 I CA -0.202 61.240 61.300 0.237 0.000 1.041 64 I CB 2.029 40.201 38.000 0.287 0.000 1.235 64 I HN 0.524 nan 8.210 nan 0.000 0.423 65 S N 5.122 120.885 115.700 0.105 0.000 2.538 65 S HA 0.951 5.421 4.470 0.000 0.000 0.288 65 S C -1.216 173.387 174.600 0.006 0.000 1.108 65 S CA -0.078 58.156 58.200 0.056 0.000 0.971 65 S CB 1.556 64.772 63.200 0.026 0.000 1.041 65 S HN 0.954 nan 8.310 nan 0.000 0.483 66 A N 2.576 125.389 122.820 -0.013 0.000 2.604 66 A HA 0.877 5.197 4.320 0.000 0.000 0.295 66 A C -0.593 176.935 177.584 -0.093 0.000 1.067 66 A CA -0.438 51.557 52.037 -0.071 0.000 0.683 66 A CB 1.317 20.284 19.000 -0.055 0.000 1.281 66 A HN 1.552 nan 8.150 nan 0.000 0.407 67 S N -0.107 115.488 115.700 -0.176 0.000 2.685 67 S HA 0.845 5.315 4.470 0.000 0.000 0.282 67 S C -0.202 174.250 174.600 -0.247 0.000 1.159 67 S CA -0.455 57.640 58.200 -0.174 0.000 0.833 67 S CB 1.220 64.319 63.200 -0.168 0.000 1.151 67 S HN 1.060 nan 8.310 nan 0.000 0.485 68 S N 0.023 115.618 115.700 -0.175 0.000 2.617 68 S HA 0.414 4.884 4.470 0.000 0.000 0.269 68 S C -0.334 174.147 174.600 -0.199 0.000 1.292 68 S CA -0.359 57.756 58.200 -0.140 0.000 1.010 68 S CB 0.073 63.241 63.200 -0.054 0.000 0.944 68 S HN 0.670 nan 8.310 nan 0.000 0.536 69 Y N 1.087 121.327 120.300 -0.100 0.000 2.509 69 Y HA 0.350 4.900 4.550 0.000 0.000 0.270 69 Y C 1.590 177.459 175.900 -0.051 0.000 1.103 69 Y CA 0.763 58.818 58.100 -0.075 0.000 1.278 69 Y CB -0.030 38.382 38.460 -0.081 0.000 1.087 69 Y HN 1.025 nan 8.280 nan 0.000 0.542 79 V N 2.650 122.156 119.914 -0.679 0.000 2.638 79 V HA 0.365 4.485 4.120 0.000 0.000 0.306 79 V C -0.385 175.365 176.094 -0.573 0.000 1.052 79 V CA -0.875 60.992 62.300 -0.721 0.000 0.885 79 V CB 2.160 33.411 31.823 -0.953 0.000 0.999 79 V HN 0.536 nan 8.190 nan 0.000 0.424 80 K N 3.593 123.697 120.400 -0.493 0.000 2.201 80 K HA 0.547 4.867 4.320 0.000 0.000 0.278 80 K C -0.991 175.463 176.600 -0.242 0.000 1.027 80 K CA -0.671 55.350 56.287 -0.443 0.000 0.909 80 K CB 1.211 33.155 32.500 -0.926 0.000 1.062 80 K HN 0.501 nan 8.250 nan 0.000 0.465 81 L N 6.619 127.778 121.223 -0.105 0.000 2.260 81 L HA 0.200 4.540 4.340 0.000 0.000 0.289 81 L C 0.160 176.989 176.870 -0.069 0.000 1.057 81 L CA 0.286 55.072 54.840 -0.090 0.000 0.811 81 L CB 0.736 42.734 42.059 -0.102 0.000 1.184 81 L HN 0.859 nan 8.230 nan 0.000 0.429 82 L N 2.886 124.069 121.223 -0.066 0.000 2.253 82 L HA 0.217 4.557 4.340 0.000 0.000 0.205 82 L C 0.308 177.171 176.870 -0.011 0.000 1.078 82 L CA 0.314 55.127 54.840 -0.046 0.000 0.805 82 L CB -0.065 41.960 42.059 -0.056 0.000 0.963 82 L HN 0.543 nan 8.230 nan 0.000 0.459 83 K N 0.229 120.633 120.400 0.007 0.000 2.601 83 K HA 0.252 4.572 4.320 0.000 0.000 0.249 83 K C -1.238 175.403 176.600 0.068 0.000 0.966 83 K CA -0.445 55.867 56.287 0.041 0.000 0.827 83 K CB 1.391 33.922 32.500 0.051 0.000 1.178 83 K HN -0.218 nan 8.250 nan 0.000 0.437 84 D N 2.620 123.072 120.400 0.088 0.000 2.387 84 D HA 0.284 4.924 4.640 0.000 0.000 0.251 84 D C 0.120 176.532 176.300 0.186 0.000 1.141 84 D CA -0.605 53.481 54.000 0.143 0.000 0.987 84 D CB 0.721 41.631 40.800 0.183 0.000 1.116 84 D HN 0.611 nan 8.370 nan 0.000 0.491 85 I N -1.164 119.554 120.570 0.247 0.000 2.720 85 I HA 0.234 4.404 4.170 0.000 0.000 0.287 85 I C 0.259 176.482 176.117 0.178 0.000 1.090 85 I CA -0.337 61.089 61.300 0.210 0.000 1.384 85 I CB 0.839 38.966 38.000 0.212 0.000 1.420 85 I HN 0.122 nan 8.210 nan 0.000 0.575 86 D N 2.996 123.474 120.400 0.129 0.000 2.338 86 D HA 0.053 4.693 4.640 0.000 0.000 0.208 86 D C 0.921 177.270 176.300 0.082 0.000 0.997 86 D CA 0.710 54.772 54.000 0.103 0.000 0.880 86 D CB 0.468 41.319 40.800 0.084 0.000 0.980 86 D HN 0.535 nan 8.370 nan 0.000 0.509 87 V N 0.331 120.280 119.914 0.059 0.000 3.083 87 V HA 0.317 4.437 4.120 0.000 0.000 0.306 87 V C 0.273 176.394 176.094 0.044 0.000 1.077 87 V CA -1.036 61.281 62.300 0.027 0.000 1.073 87 V CB 0.976 32.787 31.823 -0.020 0.000 1.081 87 V HN -0.162 nan 8.190 nan 0.000 0.474 88 N N 1.912 120.625 118.700 0.022 0.000 2.411 88 N HA 0.294 5.034 4.740 0.000 0.000 0.259 88 N C 0.294 175.801 175.510 -0.005 0.000 1.103 88 N CA -0.051 53.017 53.050 0.029 0.000 0.954 88 N CB 0.532 39.021 38.487 0.004 0.000 1.085 88 N HN 0.836 nan 8.380 nan 0.000 0.485 89 I N -0.236 120.345 120.570 0.019 0.000 4.082 89 I HA 0.246 4.416 4.170 0.000 0.000 0.337 89 I C 0.177 176.272 176.117 -0.037 0.000 1.352 89 I CA -0.455 60.811 61.300 -0.056 0.000 1.097 89 I CB -0.305 37.613 38.000 -0.136 0.000 1.048 89 I HN 0.307 nan 8.210 nan 0.000 0.393 90 T N 0.124 114.682 114.554 0.006 0.000 2.867 90 T HA 0.358 4.708 4.350 0.000 0.000 0.297 90 T C 1.291 175.964 174.700 -0.045 0.000 0.989 90 T CA 0.370 62.458 62.100 -0.019 0.000 1.159 90 T CB 0.710 69.565 68.868 -0.022 0.000 0.928 90 T HN 0.813 nan 8.240 nan 0.000 0.538 91 G N 2.256 111.020 108.800 -0.059 0.000 2.153 91 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 91 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 91 G C 0.107 174.972 174.900 -0.059 0.000 0.994 91 G CA 0.204 45.271 45.100 -0.056 0.000 0.698 91 G HN 0.822 nan 8.290 nan 0.000 0.521 92 K N -0.072 120.280 120.400 -0.080 0.000 2.238 92 K HA 0.390 4.710 4.320 0.000 0.000 0.239 92 K C -0.192 176.326 176.600 -0.136 0.000 0.987 92 K CA -1.049 55.175 56.287 -0.104 0.000 0.857 92 K CB 0.782 33.208 32.500 -0.123 0.000 1.154 92 K HN 0.091 nan 8.250 nan 0.000 0.439 93 N N 1.161 119.752 118.700 -0.182 0.000 2.408 93 N HA 0.167 4.907 4.740 0.000 0.000 0.257 93 N C -0.669 174.608 175.510 -0.389 0.000 1.064 93 N CA -0.147 52.732 53.050 -0.284 0.000 0.952 93 N CB 0.981 39.185 38.487 -0.473 0.000 1.093 93 N HN 0.145 nan 8.380 nan 0.000 0.490 94 V N 3.742 123.446 119.914 -0.349 0.000 2.555 94 V HA 0.511 4.632 4.120 0.000 0.000 0.302 94 V C 0.318 176.182 176.094 -0.384 0.000 1.038 94 V CA -0.736 61.330 62.300 -0.390 0.000 0.887 94 V CB 1.770 33.339 31.823 -0.425 0.000 0.991 94 V HN 0.443 nan 8.190 nan 0.000 0.434 95 I N 4.485 124.830 120.570 -0.375 0.000 2.410 95 I HA 0.392 4.562 4.170 0.000 0.000 0.286 95 I C -0.564 175.390 176.117 -0.272 0.000 1.009 95 I CA -0.767 60.364 61.300 -0.281 0.000 1.111 95 I CB 1.990 39.853 38.000 -0.228 0.000 1.262 95 I HN 0.276 nan 8.210 nan 0.000 0.443 96 V N 7.358 127.106 119.914 -0.276 0.000 2.406 96 V HA 0.261 4.381 4.120 0.000 0.000 0.272 96 V C 0.210 176.357 176.094 0.089 0.000 1.043 96 V CA -0.508 61.728 62.300 -0.107 0.000 0.915 96 V CB 1.575 33.379 31.823 -0.030 0.000 0.988 96 V HN 0.384 nan 8.190 nan 0.000 0.466 97 V N 5.272 125.236 119.914 0.084 0.000 2.435 97 V HA 0.537 4.657 4.120 0.000 0.000 0.290 97 V C 0.023 176.270 176.094 0.255 0.000 1.030 97 V CA -0.458 61.929 62.300 0.146 0.000 0.881 97 V CB 1.637 33.444 31.823 -0.027 0.000 0.983 97 V HN 0.843 nan 8.190 nan 0.000 0.445 98 E N 2.155 122.568 120.200 0.355 0.000 2.369 98 E HA 0.354 4.704 4.350 0.000 0.000 0.270 98 E C -0.275 176.535 176.600 0.349 0.000 0.909 98 E CA -0.634 55.960 56.400 0.323 0.000 0.775 98 E CB 2.598 32.461 29.700 0.271 0.000 1.270 98 E HN 0.578 nan 8.360 nan 0.000 0.445 99 D N 0.510 121.059 120.400 0.249 0.000 2.110 99 D HA 0.151 4.791 4.640 0.000 0.000 0.202 99 D C 0.368 176.726 176.300 0.097 0.000 0.975 99 D CA 1.089 55.187 54.000 0.163 0.000 0.839 99 D CB 0.554 41.440 40.800 0.144 0.000 0.996 99 D HN 0.325 nan 8.370 nan 0.000 0.464 100 I N 0.700 121.333 120.570 0.105 0.000 2.619 100 I HA 0.299 4.470 4.170 0.000 0.000 0.292 100 I C -0.793 175.372 176.117 0.080 0.000 1.100 100 I CA -0.588 60.757 61.300 0.075 0.000 1.043 100 I CB 3.050 41.079 38.000 0.049 0.000 1.239 100 I HN -0.270 nan 8.210 nan 0.000 0.420 101 I N 4.838 125.449 120.570 0.068 0.000 2.382 101 I HA 0.274 4.444 4.170 0.000 0.000 0.286 101 I C -0.401 175.732 176.117 0.026 0.000 1.002 101 I CA -0.311 61.020 61.300 0.051 0.000 1.135 101 I CB 1.330 39.359 38.000 0.049 0.000 1.288 101 I HN 0.681 nan 8.210 nan 0.000 0.448 102 D N 2.840 123.250 120.400 0.015 0.000 3.013 102 D HA -0.057 4.583 4.640 0.000 0.000 0.256 102 D C 1.808 178.105 176.300 -0.005 0.000 1.573 102 D CA 0.600 54.600 54.000 -0.000 0.000 1.197 102 D CB -0.422 40.371 40.800 -0.011 0.000 1.041 102 D HN 0.369 nan 8.370 nan 0.000 0.304 103 S N -0.536 115.161 115.700 -0.005 0.000 2.402 103 S HA 0.119 4.589 4.470 0.000 0.000 0.229 103 S C 2.161 176.756 174.600 -0.008 0.000 1.021 103 S CA 1.344 59.539 58.200 -0.009 0.000 0.974 103 S CB -1.029 62.167 63.200 -0.007 0.000 0.800 103 S HN 0.985 nan 8.310 nan 0.000 0.484 104 G N 1.098 109.899 108.800 0.001 0.000 2.189 104 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 104 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 104 G C 0.677 175.599 174.900 0.037 0.000 0.975 104 G CA 0.624 45.724 45.100 -0.000 0.000 0.644 104 G HN 0.527 nan 8.290 nan 0.000 0.537 105 L N 0.055 121.296 121.223 0.031 0.000 1.976 105 L HA -0.101 4.239 4.340 0.000 0.000 0.209 105 L C 3.144 180.083 176.870 0.114 0.000 1.071 105 L CA 2.424 57.296 54.840 0.053 0.000 0.746 105 L CB -0.986 41.085 42.059 0.019 0.000 0.890 105 L HN 0.340 nan 8.230 nan 0.000 0.432 106 T N 0.003 114.600 114.554 0.072 0.000 2.720 106 T HA -0.208 4.142 4.350 0.000 0.000 0.268 106 T C 1.770 176.564 174.700 0.156 0.000 1.037 106 T CA 1.276 63.423 62.100 0.080 0.000 1.144 106 T CB -0.246 68.640 68.868 0.030 0.000 0.864 106 T HN 0.063 nan 8.240 nan 0.000 0.444 107 L N 0.351 121.647 121.223 0.121 0.000 2.217 107 L HA 0.029 4.369 4.340 0.000 0.000 0.211 107 L C 2.304 179.225 176.870 0.086 0.000 1.107 107 L CA 1.450 56.353 54.840 0.104 0.000 0.783 107 L CB -0.636 41.407 42.059 -0.026 0.000 0.919 107 L HN 0.378 nan 8.230 nan 0.000 0.442 108 H N -1.490 117.590 119.070 0.016 0.000 2.326 108 H HA -0.229 4.327 4.556 0.000 0.000 0.301 108 H C 2.112 177.519 175.328 0.133 0.000 1.081 108 H CA 2.081 58.150 56.048 0.035 0.000 1.334 108 H CB -0.195 29.584 29.762 0.028 0.000 1.385 108 H HN 0.391 nan 8.280 nan 0.000 0.504 109 F N 0.843 120.893 119.950 0.167 0.000 2.069 109 F HA -0.226 4.301 4.527 0.000 0.000 0.298 109 F C 2.578 178.408 175.800 0.049 0.000 1.113 109 F CA 1.253 59.318 58.000 0.108 0.000 1.214 109 F CB -0.515 38.539 39.000 0.090 0.000 0.978 109 F HN 0.174 nan 8.300 nan 0.000 0.474 110 L N 1.159 122.562 121.223 0.300 0.000 2.043 110 L HA -0.260 4.080 4.340 0.000 0.000 0.212 110 L C 2.373 179.324 176.870 0.135 0.000 1.075 110 L CA 2.142 57.060 54.840 0.130 0.000 0.752 110 L CB -1.096 41.100 42.059 0.229 0.000 0.891 110 L HN 0.243 nan 8.230 nan 0.000 0.432 111 K N -0.946 119.617 120.400 0.271 0.000 2.057 111 K HA -0.197 4.123 4.320 0.000 0.000 0.207 111 K C 1.743 178.456 176.600 0.190 0.000 1.049 111 K CA 1.795 58.304 56.287 0.370 0.000 0.931 111 K CB -0.155 32.496 32.500 0.252 0.000 0.714 111 K HN 0.354 nan 8.250 nan 0.000 0.440 112 D N -0.514 119.877 120.400 -0.015 0.000 2.144 112 D HA -0.159 4.481 4.640 0.000 0.000 0.200 112 D C 1.795 178.100 176.300 0.010 0.000 0.978 112 D CA 1.100 55.061 54.000 -0.065 0.000 0.833 112 D CB -0.274 40.387 40.800 -0.231 0.000 0.961 112 D HN 0.414 nan 8.370 nan 0.000 0.470 113 H N -0.080 118.885 119.070 -0.175 0.000 2.293 113 H HA -0.131 4.425 4.556 0.000 0.000 0.300 113 H C 1.776 177.083 175.328 -0.035 0.000 1.082 113 H CA 1.588 57.524 56.048 -0.186 0.000 1.308 113 H CB -0.437 29.112 29.762 -0.354 0.000 1.375 113 H HN -0.015 nan 8.280 nan 0.000 0.495 114 F N -0.241 119.710 119.950 0.002 0.000 2.171 114 F HA -0.127 4.400 4.527 0.000 0.000 0.300 114 F C 2.476 178.274 175.800 -0.003 0.000 1.090 114 F CA 1.231 59.152 58.000 -0.132 0.000 1.293 114 F CB -1.312 37.656 39.000 -0.052 0.000 1.013 114 F HN 0.261 nan 8.300 nan 0.000 0.486 115 F N 0.493 120.518 119.950 0.125 0.000 2.154 115 F HA -0.304 4.223 4.527 0.000 0.000 0.301 115 F C 2.261 178.095 175.800 0.058 0.000 1.087 115 F CA 1.569 59.613 58.000 0.073 0.000 1.274 115 F CB -0.399 38.621 39.000 0.034 0.000 1.009 115 F HN -0.103 nan 8.300 nan 0.000 0.485 116 M N -0.678 119.199 119.600 0.462 0.000 2.346 116 M HA -0.232 4.248 4.480 0.000 0.000 0.263 116 M C 1.523 177.912 176.300 0.149 0.000 1.064 116 M CA 1.421 56.914 55.300 0.322 0.000 1.083 116 M CB -0.723 31.965 32.600 0.146 0.000 1.399 116 M HN 0.291 nan 8.290 nan 0.000 0.435 117 H N 0.144 119.187 119.070 -0.046 0.000 2.539 117 H HA 0.102 4.659 4.556 0.000 0.000 0.267 117 H C 0.027 175.283 175.328 -0.120 0.000 0.982 117 H CA 0.011 56.020 56.048 -0.065 0.000 1.146 117 H CB 0.281 30.031 29.762 -0.020 0.000 1.382 117 H HN 0.266 nan 8.280 nan 0.000 0.577 118 K N 0.677 121.003 120.400 -0.124 0.000 3.393 118 K HA -0.112 4.208 4.320 0.000 0.000 0.272 118 K C -2.785 173.721 176.600 -0.157 0.000 1.004 118 K CA -0.092 56.043 56.287 -0.253 0.000 0.764 118 K CB -0.854 31.522 32.500 -0.206 0.000 1.373 118 K HN 0.399 nan 8.250 nan 0.000 0.458 119 P HA -0.030 nan 4.420 nan 0.000 0.274 119 P C 0.295 177.528 177.300 -0.111 0.000 1.256 119 P CA -0.214 62.817 63.100 -0.115 0.000 0.795 119 P CB 0.946 32.567 31.700 -0.131 0.000 1.038 120 K N 0.226 120.577 120.400 -0.081 0.000 2.116 120 K HA 0.106 4.426 4.320 0.000 0.000 0.203 120 K C 0.365 176.953 176.600 -0.019 0.000 1.052 120 K CA 0.881 57.141 56.287 -0.046 0.000 0.952 120 K CB -0.015 32.471 32.500 -0.024 0.000 0.729 120 K HN 0.617 nan 8.250 nan 0.000 0.446 121 A N 0.659 123.465 122.820 -0.024 0.000 2.574 121 A HA 0.575 4.895 4.320 0.000 0.000 0.297 121 A C -2.072 175.481 177.584 -0.051 0.000 1.062 121 A CA -0.768 51.282 52.037 0.022 0.000 0.686 121 A CB 1.643 20.741 19.000 0.164 0.000 1.285 121 A HN 0.132 nan 8.150 nan 0.000 0.403 122 L N 1.623 122.821 121.223 -0.043 0.000 2.482 122 L HA 0.691 5.031 4.340 0.000 0.000 0.269 122 L C -1.155 175.609 176.870 -0.176 0.000 0.967 122 L CA -0.229 54.513 54.840 -0.164 0.000 0.851 122 L CB 1.527 43.509 42.059 -0.128 0.000 1.242 122 L HN 0.642 nan 8.230 nan 0.000 0.404 123 K N 4.137 124.380 120.400 -0.262 0.000 2.395 123 K HA 0.598 4.918 4.320 0.000 0.000 0.247 123 K C -1.422 174.936 176.600 -0.404 0.000 0.973 123 K CA -0.428 55.775 56.287 -0.141 0.000 0.828 123 K CB 2.091 34.705 32.500 0.189 0.000 1.272 123 K HN 0.332 nan 8.250 nan 0.000 0.439 124 F N 0.046 120.093 119.950 0.161 0.000 2.495 124 F HA 0.394 4.921 4.527 0.000 0.000 0.327 124 F C 0.090 176.046 175.800 0.260 0.000 1.103 124 F CA -0.831 57.275 58.000 0.178 0.000 0.949 124 F CB 1.617 40.703 39.000 0.143 0.000 1.142 124 F HN 0.323 nan 8.300 nan 0.000 0.457 125 C N 3.087 122.649 119.300 0.436 0.000 2.381 125 C HA 0.768 5.228 4.460 0.000 0.000 0.328 125 C C -0.543 174.722 174.990 0.457 0.000 1.190 125 C CA -0.141 59.146 59.018 0.448 0.000 1.369 125 C CB 0.269 28.197 27.740 0.313 0.000 2.029 125 C HN 0.919 nan 8.230 nan 0.000 0.448 126 T N 4.398 119.205 114.554 0.423 0.000 2.876 126 T HA 0.411 4.761 4.350 0.000 0.000 0.289 126 T C 0.592 175.399 174.700 0.178 0.000 1.014 126 T CA -0.496 61.813 62.100 0.347 0.000 0.986 126 T CB 1.350 70.351 68.868 0.221 0.000 1.021 126 T HN 0.748 nan 8.240 nan 0.000 0.458 127 L N 4.762 125.893 121.223 -0.154 0.000 2.027 127 L HA 0.438 4.778 4.340 0.000 0.000 0.206 127 L C -0.007 176.836 176.870 -0.045 0.000 1.074 127 L CA 1.778 56.325 54.840 -0.487 0.000 0.745 127 L CB -0.198 41.394 42.059 -0.779 0.000 0.898 127 L HN 0.598 nan 8.230 nan 0.000 0.433 128 L N -0.394 120.837 121.223 0.013 0.000 2.362 128 L HA 0.452 4.793 4.340 0.000 0.000 0.271 128 L C -1.257 175.651 176.870 0.064 0.000 1.002 128 L CA -0.779 54.103 54.840 0.070 0.000 0.818 128 L CB 1.767 43.850 42.059 0.040 0.000 1.298 128 L HN -0.113 nan 8.230 nan 0.000 0.420 129 D N 1.464 121.902 120.400 0.063 0.000 2.646 129 D HA 0.361 5.001 4.640 0.000 0.000 0.245 129 D C -0.927 175.392 176.300 0.032 0.000 1.099 129 D CA -0.497 53.533 54.000 0.050 0.000 0.849 129 D CB 1.893 42.724 40.800 0.052 0.000 1.448 129 D HN 0.331 nan 8.370 nan 0.000 0.489 130 K N 4.437 124.849 120.400 0.019 0.000 2.877 130 K HA 0.232 4.552 4.320 0.000 0.000 0.176 130 K C -1.896 174.705 176.600 0.001 0.000 1.075 130 K CA -1.448 54.841 56.287 0.003 0.000 0.939 130 K CB 1.839 34.332 32.500 -0.011 0.000 1.237 130 K HN 0.255 nan 8.250 nan 0.000 0.607 131 P HA -0.259 nan 4.420 nan 0.000 0.218 131 P C 1.106 178.403 177.300 -0.004 0.000 1.148 131 P CA 1.314 64.415 63.100 0.002 0.000 0.822 131 P CB 0.276 31.979 31.700 0.005 0.000 0.784 132 E N 0.473 120.669 120.200 -0.006 0.000 2.331 132 E HA -0.188 4.162 4.350 0.000 0.000 0.199 132 E C 1.253 177.844 176.600 -0.015 0.000 1.008 132 E CA 0.992 57.386 56.400 -0.010 0.000 0.843 132 E CB -0.555 29.138 29.700 -0.011 0.000 0.761 132 E HN 0.193 nan 8.360 nan 0.000 0.507 133 R N 0.852 121.342 120.500 -0.017 0.000 2.334 133 R HA 0.199 4.539 4.340 0.000 0.000 0.216 133 R C 0.448 176.737 176.300 -0.018 0.000 0.905 133 R CA -0.240 55.848 56.100 -0.020 0.000 1.064 133 R CB -0.124 30.160 30.300 -0.026 0.000 1.046 133 R HN 0.015 nan 8.270 nan 0.000 0.508 134 R N 1.426 121.917 120.500 -0.015 0.000 2.623 134 R HA 0.031 4.371 4.340 0.000 0.000 0.271 134 R C 0.698 176.983 176.300 -0.024 0.000 1.043 134 R CA 0.421 56.510 56.100 -0.018 0.000 1.083 134 R CB 0.450 30.740 30.300 -0.016 0.000 0.974 134 R HN 0.069 nan 8.270 nan 0.000 0.436 135 K N 0.417 120.799 120.400 -0.031 0.000 2.447 135 K HA 0.214 4.534 4.320 0.000 0.000 0.205 135 K C -0.256 176.303 176.600 -0.068 0.000 1.059 135 K CA -0.068 56.196 56.287 -0.040 0.000 1.065 135 K CB 1.128 33.609 32.500 -0.032 0.000 0.885 135 K HN 0.245 nan 8.250 nan 0.000 0.545 136 V N 0.437 120.305 119.914 -0.077 0.000 3.167 136 V HA 0.143 4.263 4.120 0.000 0.000 0.293 136 V C -2.035 174.019 176.094 -0.066 0.000 1.379 136 V CA -1.005 61.215 62.300 -0.133 0.000 1.019 136 V CB 2.288 33.937 31.823 -0.291 0.000 1.115 136 V HN 0.083 nan 8.190 nan 0.000 0.442 137 D N 3.772 124.148 120.400 -0.039 0.000 2.343 137 D HA 0.482 5.122 4.640 0.000 0.000 0.255 137 D C -0.693 175.648 176.300 0.069 0.000 1.187 137 D CA 0.590 54.601 54.000 0.019 0.000 0.875 137 D CB 0.862 41.683 40.800 0.034 0.000 1.136 137 D HN 0.680 nan 8.370 nan 0.000 0.469 138 L N 3.465 124.706 121.223 0.030 0.000 2.753 138 L HA 0.272 4.612 4.340 0.000 0.000 0.259 138 L C -0.962 175.897 176.870 -0.019 0.000 0.958 138 L CA -0.312 54.526 54.840 -0.004 0.000 0.955 138 L CB 1.464 43.489 42.059 -0.057 0.000 1.317 138 L HN 0.482 nan 8.230 nan 0.000 0.436 139 T N 1.556 116.117 114.554 0.011 0.000 2.795 139 T HA 0.820 5.171 4.350 0.000 0.000 0.282 139 T C 0.143 174.883 174.700 0.068 0.000 0.980 139 T CA -0.341 61.776 62.100 0.029 0.000 1.012 139 T CB 1.819 70.706 68.868 0.031 0.000 0.936 139 T HN 0.670 nan 8.240 nan 0.000 0.457 140 A N 2.652 125.517 122.820 0.074 0.000 2.328 140 A HA 0.515 4.835 4.320 0.000 0.000 0.284 140 A C 0.961 178.577 177.584 0.053 0.000 1.160 140 A CA -0.723 51.401 52.037 0.145 0.000 0.818 140 A CB 0.238 19.338 19.000 0.166 0.000 1.087 140 A HN 0.925 nan 8.150 nan 0.000 0.504 141 E N 0.575 120.767 120.200 -0.013 0.000 2.152 141 E HA -0.014 4.336 4.350 0.000 0.000 0.192 141 E C -0.880 175.390 176.600 -0.551 0.000 0.983 141 E CA 1.430 57.625 56.400 -0.341 0.000 0.818 141 E CB -0.077 29.308 29.700 -0.524 0.000 0.758 141 E HN 0.696 nan 8.360 nan 0.000 0.467 142 Y N -0.801 119.576 120.300 0.129 0.000 2.331 142 Y HA 0.525 5.075 4.550 0.000 0.000 0.334 142 Y C -0.625 175.349 175.900 0.124 0.000 0.960 142 Y CA -1.135 57.033 58.100 0.114 0.000 1.130 142 Y CB 1.585 40.125 38.460 0.133 0.000 1.164 142 Y HN -0.368 nan 8.280 nan 0.000 0.458 143 V N 2.536 122.561 119.914 0.185 0.000 2.569 143 V HA 0.438 4.558 4.120 0.000 0.000 0.301 143 V C 0.619 176.714 176.094 0.002 0.000 1.044 143 V CA -0.423 61.940 62.300 0.105 0.000 0.874 143 V CB 1.750 33.605 31.823 0.055 0.000 1.002 143 V HN 1.030 nan 8.190 nan 0.000 0.424 144 G N 3.789 112.554 108.800 -0.057 0.000 2.404 144 G HA2 0.098 4.058 3.960 0.000 0.000 0.213 144 G HA3 0.098 4.058 3.960 0.000 0.000 0.213 144 G C 0.062 174.550 174.900 -0.687 0.000 1.189 144 G CA 0.911 45.791 45.100 -0.368 0.000 0.796 144 G HN 0.446 nan 8.290 nan 0.000 0.532 145 F N -1.796 118.129 119.950 -0.042 0.000 2.626 145 F HA 0.547 5.074 4.527 0.000 0.000 0.311 145 F C -0.307 175.476 175.800 -0.028 0.000 1.088 145 F CA -0.936 57.041 58.000 -0.039 0.000 0.949 145 F CB 2.384 41.346 39.000 -0.064 0.000 1.322 145 F HN -0.060 nan 8.300 nan 0.000 0.461 146 Q N 3.740 123.643 119.800 0.172 0.000 2.397 146 Q HA 0.620 4.960 4.340 0.000 0.000 0.260 146 Q C -1.556 174.488 176.000 0.073 0.000 1.002 146 Q CA -0.389 55.468 55.803 0.091 0.000 0.716 146 Q CB 1.521 30.290 28.738 0.052 0.000 1.258 146 Q HN 0.725 nan 8.270 nan 0.000 0.477 147 I N 0.661 121.260 120.570 0.047 0.000 2.846 147 I HA 0.687 4.857 4.170 0.000 0.000 0.307 147 I C -2.114 174.000 176.117 -0.004 0.000 1.053 147 I CA -2.574 58.736 61.300 0.015 0.000 1.050 147 I CB 2.117 40.110 38.000 -0.012 0.000 1.239 147 I HN 0.366 nan 8.210 nan 0.000 0.439 148 P HA 0.168 nan 4.420 nan 0.000 0.245 148 P C -0.480 176.797 177.300 -0.039 0.000 1.203 148 P CA 0.180 63.267 63.100 -0.022 0.000 0.792 148 P CB -0.150 31.542 31.700 -0.013 0.000 0.997 149 D N 0.972 121.352 120.400 -0.034 0.000 2.487 149 D HA -0.034 4.606 4.640 0.000 0.000 0.243 149 D C 1.298 177.546 176.300 -0.088 0.000 1.154 149 D CA 0.425 54.405 54.000 -0.032 0.000 0.876 149 D CB 0.777 41.569 40.800 -0.013 0.000 1.161 149 D HN 0.002 nan 8.370 nan 0.000 0.478 150 E N 1.855 121.963 120.200 -0.154 0.000 2.170 150 E HA 0.015 4.365 4.350 0.000 0.000 0.191 150 E C -0.486 175.748 176.600 -0.609 0.000 0.981 150 E CA 0.631 56.766 56.400 -0.441 0.000 0.830 150 E CB 0.222 29.519 29.700 -0.672 0.000 0.775 150 E HN 0.448 nan 8.360 nan 0.000 0.470 151 F N 1.853 121.803 119.950 0.000 0.000 2.382 151 F HA 0.390 4.917 4.527 0.000 0.000 0.361 151 F C 0.052 175.848 175.800 -0.007 0.000 1.109 151 F CA -0.998 57.004 58.000 0.003 0.000 1.031 151 F CB 0.944 39.947 39.000 0.005 0.000 1.234 151 F HN -0.109 nan 8.300 nan 0.000 0.445 152 I N 1.620 122.260 120.570 0.116 0.000 2.828 152 I HA 0.957 5.127 4.170 0.000 0.000 0.302 152 I C -1.104 175.049 176.117 0.059 0.000 1.101 152 I CA -1.362 59.974 61.300 0.060 0.000 1.031 152 I CB 2.324 40.331 38.000 0.012 0.000 1.231 152 I HN 0.330 nan 8.210 nan 0.000 0.427 153 V N 0.482 120.411 119.914 0.025 0.000 3.181 153 V HA 1.086 5.206 4.120 0.000 0.000 0.308 153 V C -0.068 176.021 176.094 -0.008 0.000 1.214 153 V CA -0.110 62.211 62.300 0.035 0.000 1.053 153 V CB 0.939 32.785 31.823 0.038 0.000 1.069 153 V HN 1.872 nan 8.190 nan 0.000 0.441 154 G N -0.264 108.543 108.800 0.011 0.000 2.539 154 G HA2 0.315 4.275 3.960 0.000 0.000 0.686 154 G HA3 0.315 4.275 3.960 0.000 0.000 0.686 154 G C -0.636 174.304 174.900 0.068 0.000 1.258 154 G CA 0.237 45.311 45.100 -0.043 0.000 0.846 154 G HN 2.542 nan 8.290 nan 0.000 0.647 155 Y N -0.209 120.015 120.300 -0.127 0.000 3.305 155 Y HA -0.059 4.491 4.550 0.000 0.000 0.212 155 Y C 1.974 177.821 175.900 -0.088 0.000 1.248 155 Y CA 3.328 61.367 58.100 -0.102 0.000 1.359 155 Y CB -1.007 37.404 38.460 -0.081 0.000 1.407 155 Y HN 2.842 nan 8.280 nan 0.000 0.572 156 G N -0.396 108.330 108.800 -0.123 0.000 2.258 156 G HA2 -0.304 3.656 3.960 0.000 0.000 0.233 156 G HA3 -0.304 3.656 3.960 0.000 0.000 0.233 156 G C 0.247 175.188 174.900 0.069 0.000 1.006 156 G CA -0.125 44.926 45.100 -0.082 0.000 0.620 156 G HN 0.607 nan 8.290 nan 0.000 0.511 157 I N 3.172 123.786 120.570 0.073 0.000 2.371 157 I HA 0.392 4.562 4.170 0.000 0.000 0.290 157 I C 0.131 176.309 176.117 0.102 0.000 1.028 157 I CA -0.554 60.800 61.300 0.090 0.000 1.345 157 I CB 0.952 38.999 38.000 0.078 0.000 1.407 157 I HN 0.353 nan 8.210 nan 0.000 0.501 158 D N 5.665 126.129 120.400 0.107 0.000 2.326 158 D HA 0.264 4.904 4.640 0.000 0.000 0.248 158 D C -1.090 175.289 176.300 0.132 0.000 1.001 158 D CA -0.611 53.461 54.000 0.120 0.000 0.961 158 D CB 2.079 42.932 40.800 0.088 0.000 1.183 158 D HN 0.466 nan 8.370 nan 0.000 0.502 159 C N 1.105 120.502 119.300 0.162 0.000 2.344 159 C HA 0.661 5.121 4.460 0.000 0.000 0.326 159 C C 0.625 175.673 174.990 0.098 0.000 1.201 159 C CA 0.510 59.619 59.018 0.152 0.000 1.410 159 C CB -1.205 26.655 27.740 0.200 0.000 2.070 159 C HN 0.963 nan 8.230 nan 0.000 0.445 160 A N 5.048 127.908 122.820 0.067 0.000 2.745 160 A HA -0.093 4.227 4.320 0.000 0.000 0.296 160 A C 0.981 178.569 177.584 0.006 0.000 1.500 160 A CA 1.614 53.669 52.037 0.031 0.000 0.766 160 A CB -1.470 17.543 19.000 0.022 0.000 1.030 160 A HN 1.449 nan 8.150 nan 0.000 0.489 161 E N -2.715 117.495 120.200 0.016 0.000 4.071 161 E HA -0.210 4.140 4.350 0.000 0.000 0.355 161 E C 0.258 176.842 176.600 -0.027 0.000 0.653 161 E CA 2.151 58.550 56.400 -0.002 0.000 1.298 161 E CB -1.466 28.222 29.700 -0.019 0.000 1.712 161 E HN 0.998 nan 8.360 nan 0.000 0.416 162 K N -0.840 119.527 120.400 -0.055 0.000 2.106 162 K HA 0.468 4.788 4.320 0.000 0.000 0.246 162 K C 0.316 176.879 176.600 -0.063 0.000 0.987 162 K CA -0.288 55.884 56.287 -0.191 0.000 0.904 162 K CB 0.626 32.872 32.500 -0.423 0.000 1.071 162 K HN 0.046 nan 8.250 nan 0.000 0.453 163 Y N -1.102 119.196 120.300 -0.003 0.000 4.841 163 Y HA -0.313 4.237 4.550 0.000 0.000 0.242 163 Y C 1.103 176.983 175.900 -0.032 0.000 1.002 163 Y CA 0.151 58.236 58.100 -0.025 0.000 2.011 163 Y CB -1.410 37.036 38.460 -0.024 0.000 1.554 163 Y HN 0.621 nan 8.280 nan 0.000 0.618 164 R N 1.211 121.775 120.500 0.108 0.000 2.237 164 R HA -0.100 4.240 4.340 0.000 0.000 0.219 164 R C 1.617 177.941 176.300 0.039 0.000 1.080 164 R CA 1.314 57.465 56.100 0.086 0.000 0.995 164 R CB -0.255 30.120 30.300 0.125 0.000 0.875 164 R HN 0.604 nan 8.270 nan 0.000 0.462 165 N N 0.976 119.698 118.700 0.036 0.000 2.398 165 N HA -0.045 4.695 4.740 0.000 0.000 0.188 165 N C 0.293 175.775 175.510 -0.047 0.000 1.122 165 N CA 0.174 53.227 53.050 0.007 0.000 0.866 165 N CB 0.009 38.510 38.487 0.024 0.000 0.970 165 N HN 0.128 nan 8.380 nan 0.000 0.462 166 L N 2.054 123.210 121.223 -0.111 0.000 2.455 166 L HA 0.132 4.472 4.340 0.000 0.000 0.272 166 L C -0.982 175.711 176.870 -0.295 0.000 1.174 166 L CA -1.109 53.517 54.840 -0.356 0.000 0.869 166 L CB 0.497 42.138 42.059 -0.698 0.000 1.130 166 L HN -0.049 nan 8.230 nan 0.000 0.474 167 P HA -0.052 nan 4.420 nan 0.000 0.245 167 P C -0.372 176.992 177.300 0.107 0.000 1.212 167 P CA 0.683 63.807 63.100 0.039 0.000 0.774 167 P CB -0.044 31.733 31.700 0.129 0.000 0.999 168 F N -1.620 118.365 119.950 0.059 0.000 2.631 168 F HA 0.656 5.183 4.527 0.000 0.000 0.328 168 F C -0.358 175.422 175.800 -0.034 0.000 1.067 168 F CA -2.213 55.770 58.000 -0.028 0.000 0.969 168 F CB 0.567 39.537 39.000 -0.049 0.000 1.332 168 F HN -0.420 nan 8.300 nan 0.000 0.490 169 I N 1.904 122.546 120.570 0.119 0.000 2.359 169 I HA 0.691 4.861 4.170 0.000 0.000 0.294 169 I C -0.243 175.952 176.117 0.131 0.000 0.987 169 I CA -0.720 60.594 61.300 0.023 0.000 1.225 169 I CB 1.395 39.332 38.000 -0.106 0.000 1.366 169 I HN 0.929 nan 8.210 nan 0.000 0.466 170 A N 4.350 127.225 122.820 0.092 0.000 2.527 170 A HA 0.785 5.105 4.320 0.000 0.000 0.293 170 A C -0.413 177.181 177.584 0.017 0.000 1.117 170 A CA -0.579 51.517 52.037 0.098 0.000 0.723 170 A CB 1.715 20.836 19.000 0.201 0.000 1.313 170 A HN 0.672 nan 8.150 nan 0.000 0.411 171 S N -0.245 115.462 115.700 0.012 0.000 2.610 171 S HA 0.702 5.172 4.470 0.000 0.000 0.273 171 S C 0.058 174.652 174.600 -0.010 0.000 1.274 171 S CA 0.012 58.226 58.200 0.024 0.000 1.023 171 S CB 0.989 64.210 63.200 0.036 0.000 0.962 171 S HN 1.936 nan 8.310 nan 0.000 0.523 172 V N -0.483 119.440 119.914 0.015 0.000 2.864 172 V HA 0.921 5.041 4.120 0.000 0.000 0.314 172 V C -0.328 175.743 176.094 -0.039 0.000 1.073 172 V CA -0.783 61.496 62.300 -0.036 0.000 0.956 172 V CB 1.175 32.978 31.823 -0.032 0.000 1.023 172 V HN 0.804 nan 8.190 nan 0.000 0.435 173 V N 0.000 119.877 119.914 -0.061 0.000 2.409 173 V HA 0.000 4.120 4.120 0.000 0.000 0.244 173 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 173 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 173 V HN 0.000 nan 8.190 nan 0.000 0.556