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 1xcd_1_A DATA FIRST_RESID 22 DATA SEQUENCE GPVcPFRcQc HLRVVQcSDL GLEKVPKDLP PDTALLDLQN NKITEIKDGD DATA SEQUENCE FKNLKNLHTL ILINNKISKI SPGAFAPLVK LERLYLSKNQ LKELPEKMPK DATA SEQUENCE TLQELRVHEN EITKVRKSVF NGLNQMIVVE LGTNPLKSSG IENGAFQGMK DATA SEQUENCE KLSYIRIADT NITTIPQGLP PSLTELHLDG NKITKVDAAS LKGLNNLAKL DATA SEQUENCE GLSFNSISAV DNGSLANTPH LRELHLNNNK LVKVPGGLAD HKYIQVVYLH DATA SEQUENCE NNNISAIGSN DFcPPGYNTK KASYSGVSLF SNPVQYWEIQ PSTFRcVYVR DATA SEQUENCE AAVQL 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 22 G C 0.000 174.907 174.900 0.011 0.000 0.946 22 G CA 0.000 45.106 45.100 0.010 0.000 0.502 23 P HA 0.629 nan 4.420 nan 0.000 0.279 23 P C -0.120 177.192 177.300 0.020 0.000 1.239 23 P CA -0.396 62.713 63.100 0.015 0.000 0.789 23 P CB 1.864 33.573 31.700 0.015 0.000 0.933 24 V N 0.085 120.012 119.914 0.022 0.000 2.769 24 V HA 0.479 4.606 4.120 0.011 0.000 0.312 24 V C -0.549 175.565 176.094 0.034 0.000 1.061 24 V CA -0.954 61.364 62.300 0.030 0.000 0.931 24 V CB 1.395 33.237 31.823 0.032 0.000 1.010 24 V HN 0.813 nan 8.190 nan 0.000 0.433 25 c N 6.244 124.868 118.600 0.040 0.000 2.265 25 c HA 0.724 5.301 4.570 0.011 0.000 0.332 25 c C -1.872 172.252 174.090 0.057 0.000 1.248 25 c CA -1.194 55.158 56.329 0.039 0.000 1.727 25 c CB 0.170 42.698 42.510 0.030 0.000 2.348 25 c HN 0.982 nan 8.230 nan 0.000 0.519 26 P HA 0.048 nan 4.420 nan 0.000 0.266 26 P C -0.471 176.901 177.300 0.120 0.000 1.193 26 P CA 0.038 63.191 63.100 0.089 0.000 0.770 26 P CB 0.239 31.979 31.700 0.066 0.000 0.836 27 F N 3.411 123.364 119.950 0.006 0.000 2.602 27 F HA -0.016 4.511 4.527 0.001 0.000 0.385 27 F C 1.582 177.386 175.800 0.007 0.000 1.063 27 F CA 0.637 58.641 58.000 0.005 0.000 1.233 27 F CB 0.186 39.188 39.000 0.004 0.000 1.067 27 F HN 0.431 nan 8.300 nan 0.000 0.564 28 R N 0.768 120.996 120.500 -0.453 0.000 3.415 28 R HA -0.206 4.141 4.340 0.011 0.000 0.433 28 R C -0.107 176.106 176.300 -0.145 0.000 0.524 28 R CA 0.918 56.831 56.100 -0.312 0.000 1.484 28 R CB -2.213 27.999 30.300 -0.146 0.000 2.053 28 R HN 0.564 nan 8.270 nan 0.000 0.346 29 c N 1.805 120.359 118.600 -0.077 0.000 2.595 29 c HA 0.354 4.930 4.570 0.011 0.000 0.384 29 c C 0.630 174.694 174.090 -0.042 0.000 1.289 29 c CA -0.334 55.975 56.329 -0.034 0.000 2.372 29 c CB 1.058 43.570 42.510 0.003 0.000 2.593 29 c HN 0.242 nan 8.230 nan 0.000 0.639 30 Q N 0.413 120.202 119.800 -0.019 0.000 2.322 30 Q HA 0.471 4.818 4.340 0.011 0.000 0.265 30 Q C -1.178 174.838 176.000 0.025 0.000 0.985 30 Q CA 0.020 55.818 55.803 -0.009 0.000 0.849 30 Q CB 1.258 29.990 28.738 -0.010 0.000 1.274 30 Q HN 0.723 nan 8.270 nan 0.000 0.449 31 c N 2.714 121.338 118.600 0.041 0.000 2.362 31 c HA 0.542 5.118 4.570 0.011 0.000 0.309 31 c C -0.918 173.243 174.090 0.118 0.000 1.110 31 c CA -0.704 55.660 56.329 0.058 0.000 1.485 31 c CB -0.965 41.568 42.510 0.038 0.000 1.949 31 c HN 0.828 nan 8.230 nan 0.000 0.419 32 H N 1.997 121.062 119.070 -0.008 0.000 2.934 32 H HA 0.521 5.083 4.556 0.010 0.000 0.340 32 H C -0.071 175.255 175.328 -0.004 0.000 1.008 32 H CA -0.733 55.311 56.048 -0.006 0.000 1.317 32 H CB 0.545 30.303 29.762 -0.007 0.000 1.670 32 H HN 0.638 nan 8.280 nan 0.000 0.516 33 L N 5.283 126.275 121.223 -0.385 0.000 3.632 33 L HA -0.343 4.003 4.340 0.011 0.000 0.510 33 L C 0.226 177.004 176.870 -0.154 0.000 1.299 33 L CA 0.881 55.519 54.840 -0.337 0.000 0.829 33 L CB -1.166 40.587 42.059 -0.509 0.000 1.559 33 L HN 0.949 nan 8.230 nan 0.000 0.857 34 R N -3.272 117.173 120.500 -0.092 0.000 3.875 34 R HA -0.167 4.180 4.340 0.011 0.000 0.321 34 R C -0.273 175.989 176.300 -0.064 0.000 1.196 34 R CA 0.938 57.000 56.100 -0.064 0.000 0.868 34 R CB -1.900 28.366 30.300 -0.057 0.000 1.333 34 R HN 0.257 nan 8.270 nan 0.000 0.522 35 V N 1.150 121.036 119.914 -0.048 0.000 2.444 35 V HA 0.398 4.524 4.120 0.011 0.000 0.294 35 V C 0.238 176.331 176.094 -0.001 0.000 1.022 35 V CA -0.765 61.518 62.300 -0.029 0.000 0.850 35 V CB 2.195 34.011 31.823 -0.010 0.000 0.992 35 V HN -0.016 nan 8.190 nan 0.000 0.426 36 V N 4.636 124.547 119.914 -0.005 0.000 2.347 36 V HA 0.432 4.558 4.120 0.011 0.000 0.280 36 V C -0.197 175.907 176.094 0.017 0.000 1.021 36 V CA -0.498 61.810 62.300 0.013 0.000 0.847 36 V CB 1.589 33.421 31.823 0.016 0.000 0.990 36 V HN 0.903 nan 8.190 nan 0.000 0.444 37 Q N 3.924 123.737 119.800 0.021 0.000 2.372 37 Q HA 0.402 4.748 4.340 0.011 0.000 0.259 37 Q C -0.407 175.603 176.000 0.017 0.000 0.993 37 Q CA -0.129 55.686 55.803 0.020 0.000 0.854 37 Q CB 1.098 29.848 28.738 0.020 0.000 1.231 37 Q HN 0.748 nan 8.270 nan 0.000 0.462 38 c N 2.508 121.123 118.600 0.025 0.000 2.969 38 c HA 0.427 5.003 4.570 0.011 0.000 0.260 38 c C 0.213 174.321 174.090 0.030 0.000 1.618 38 c CA -0.377 55.968 56.329 0.026 0.000 1.774 38 c CB -0.589 41.943 42.510 0.037 0.000 3.063 38 c HN 0.761 nan 8.230 nan 0.000 0.506 39 S N 1.633 117.350 115.700 0.027 0.000 2.589 39 S HA 0.143 4.620 4.470 0.011 0.000 0.265 39 S C 0.472 175.086 174.600 0.023 0.000 1.342 39 S CA 0.219 58.437 58.200 0.030 0.000 1.005 39 S CB 0.204 63.420 63.200 0.028 0.000 0.909 39 S HN 0.681 nan 8.310 nan 0.000 0.555 40 D N -0.162 120.254 120.400 0.026 0.000 2.811 40 D HA -0.163 4.483 4.640 0.011 0.000 0.231 40 D C 0.125 176.438 176.300 0.022 0.000 1.157 40 D CA 0.566 54.580 54.000 0.023 0.000 0.716 40 D CB -1.419 39.391 40.800 0.016 0.000 1.077 40 D HN 0.421 nan 8.370 nan 0.000 0.428 41 L N -1.120 120.119 121.223 0.028 0.000 2.693 41 L HA 0.263 4.610 4.340 0.011 0.000 0.235 41 L C 1.888 178.780 176.870 0.036 0.000 1.127 41 L CA 0.437 55.295 54.840 0.031 0.000 0.914 41 L CB 0.222 42.301 42.059 0.033 0.000 1.193 41 L HN 0.264 nan 8.230 nan 0.000 0.502 42 G N 1.321 110.141 108.800 0.034 0.000 2.168 42 G HA2 -0.300 3.666 3.960 0.011 0.000 0.257 42 G HA3 -0.300 3.666 3.960 0.011 0.000 0.257 42 G C 0.400 175.321 174.900 0.034 0.000 0.997 42 G CA 0.032 45.151 45.100 0.033 0.000 0.708 42 G HN 0.269 nan 8.290 nan 0.000 0.520 43 L N -0.385 120.860 121.223 0.037 0.000 2.543 43 L HA 0.130 4.476 4.340 0.011 0.000 0.285 43 L C 1.567 178.455 176.870 0.030 0.000 1.236 43 L CA 0.601 55.462 54.840 0.035 0.000 0.871 43 L CB 0.317 42.399 42.059 0.038 0.000 1.121 43 L HN 0.325 nan 8.230 nan 0.000 0.501 44 E N 1.936 122.150 120.200 0.022 0.000 2.481 44 E HA 0.067 4.423 4.350 0.011 0.000 0.198 44 E C -0.429 176.178 176.600 0.010 0.000 1.027 44 E CA 0.071 56.482 56.400 0.017 0.000 0.900 44 E CB 0.448 30.155 29.700 0.012 0.000 0.993 44 E HN 0.504 nan 8.360 nan 0.000 0.482 45 K N -0.960 119.443 120.400 0.006 0.000 2.597 45 K HA 0.309 4.636 4.320 0.011 0.000 0.282 45 K C -0.742 175.846 176.600 -0.021 0.000 0.975 45 K CA -0.834 55.446 56.287 -0.013 0.000 0.867 45 K CB 1.396 33.877 32.500 -0.032 0.000 1.465 45 K HN -0.222 nan 8.250 nan 0.000 0.417 46 V N 2.159 122.039 119.914 -0.056 0.000 2.557 46 V HA 0.082 4.209 4.120 0.011 0.000 0.301 46 V C -2.014 174.028 176.094 -0.088 0.000 1.026 46 V CA -0.654 61.597 62.300 -0.082 0.000 1.137 46 V CB -0.055 31.610 31.823 -0.264 0.000 0.917 46 V HN 0.677 nan 8.190 nan 0.000 0.484 47 P HA 0.283 nan 4.420 nan 0.000 0.271 47 P C -0.328 176.944 177.300 -0.046 0.000 1.218 47 P CA -0.211 62.875 63.100 -0.024 0.000 0.780 47 P CB 0.692 32.399 31.700 0.012 0.000 0.901 48 K N 1.215 121.591 120.400 -0.039 0.000 2.280 48 K HA 0.276 4.602 4.320 0.011 0.000 0.234 48 K C -0.207 176.385 176.600 -0.013 0.000 1.028 48 K CA -0.634 55.628 56.287 -0.041 0.000 0.882 48 K CB 0.825 33.293 32.500 -0.054 0.000 1.194 48 K HN 0.422 nan 8.250 nan 0.000 0.458 49 D N 0.360 120.755 120.400 -0.008 0.000 3.041 49 D HA -0.172 4.475 4.640 0.011 0.000 0.220 49 D C -0.215 176.092 176.300 0.012 0.000 1.157 49 D CA 0.788 54.790 54.000 0.003 0.000 0.876 49 D CB -1.441 39.361 40.800 0.003 0.000 1.107 49 D HN 0.334 nan 8.370 nan 0.000 0.422 50 L N 0.064 121.297 121.223 0.016 0.000 2.464 50 L HA 0.247 4.593 4.340 0.011 0.000 0.264 50 L C -1.597 175.286 176.870 0.021 0.000 1.199 50 L CA -1.453 53.402 54.840 0.024 0.000 0.818 50 L CB -0.079 42.001 42.059 0.035 0.000 1.102 50 L HN -0.315 nan 8.230 nan 0.000 0.473 51 P HA 0.015 nan 4.420 nan 0.000 0.260 51 P C -2.067 175.240 177.300 0.011 0.000 1.185 51 P CA -0.711 62.397 63.100 0.013 0.000 0.763 51 P CB 0.190 31.895 31.700 0.009 0.000 0.776 52 P HA -0.206 nan 4.420 nan 0.000 0.218 52 P C 0.752 178.055 177.300 0.006 0.000 1.146 52 P CA 1.482 64.590 63.100 0.012 0.000 0.813 52 P CB -0.106 31.601 31.700 0.011 0.000 0.778 53 D N -2.820 117.579 120.400 -0.001 0.000 2.328 53 D HA -0.020 4.626 4.640 0.011 0.000 0.221 53 D C -0.133 176.152 176.300 -0.025 0.000 1.072 53 D CA 0.173 54.167 54.000 -0.009 0.000 0.850 53 D CB -1.290 39.505 40.800 -0.009 0.000 0.922 53 D HN -0.032 nan 8.370 nan 0.000 0.516 54 T N 0.741 115.280 114.554 -0.026 0.000 2.822 54 T HA 0.281 4.638 4.350 0.011 0.000 0.288 54 T C 1.202 175.841 174.700 -0.103 0.000 0.991 54 T CA 0.497 62.568 62.100 -0.050 0.000 1.176 54 T CB 1.322 70.174 68.868 -0.027 0.000 0.951 54 T HN 0.313 nan 8.240 nan 0.000 0.526 55 A N 3.927 126.650 122.820 -0.162 0.000 2.063 55 A HA 0.468 4.795 4.320 0.011 0.000 0.211 55 A C 0.621 177.840 177.584 -0.607 0.000 1.177 55 A CA 0.142 51.970 52.037 -0.348 0.000 0.759 55 A CB 0.287 19.144 19.000 -0.239 0.000 0.857 55 A HN 0.692 nan 8.150 nan 0.000 0.468 56 L N 0.265 121.287 121.223 -0.335 0.000 2.438 56 L HA 0.661 5.008 4.340 0.011 0.000 0.270 56 L C -1.939 174.854 176.870 -0.128 0.000 0.972 56 L CA -0.971 53.711 54.840 -0.264 0.000 0.831 56 L CB 2.091 44.052 42.059 -0.163 0.000 1.273 56 L HN 0.168 nan 8.230 nan 0.000 0.405 57 L N 4.693 125.853 121.223 -0.104 0.000 2.325 57 L HA 0.577 4.923 4.340 0.011 0.000 0.281 57 L C -1.197 175.665 176.870 -0.014 0.000 1.004 57 L CA 0.091 54.913 54.840 -0.030 0.000 0.823 57 L CB 1.498 43.564 42.059 0.011 0.000 1.236 57 L HN 0.538 nan 8.230 nan 0.000 0.415 58 D N 5.133 125.540 120.400 0.012 0.000 2.441 58 D HA 0.300 4.946 4.640 0.011 0.000 0.231 58 D C -0.100 176.229 176.300 0.048 0.000 1.073 58 D CA -0.040 53.976 54.000 0.028 0.000 0.850 58 D CB 1.107 41.923 40.800 0.027 0.000 1.062 58 D HN 0.677 nan 8.370 nan 0.000 0.524 59 L N 3.109 124.371 121.223 0.065 0.000 3.066 59 L HA 0.220 4.567 4.340 0.011 0.000 0.265 59 L C 1.014 177.928 176.870 0.074 0.000 1.232 59 L CA -0.267 54.620 54.840 0.078 0.000 1.031 59 L CB 0.331 42.458 42.059 0.113 0.000 1.379 59 L HN 0.324 nan 8.230 nan 0.000 0.563 60 Q N 1.176 121.016 119.800 0.067 0.000 2.386 60 Q HA -0.103 4.243 4.340 0.011 0.000 0.282 60 Q C 0.534 176.566 176.000 0.053 0.000 1.050 60 Q CA 0.349 56.191 55.803 0.065 0.000 0.918 60 Q CB 0.352 29.127 28.738 0.061 0.000 1.266 60 Q HN 0.251 nan 8.270 nan 0.000 0.423 61 N N 2.081 120.811 118.700 0.051 0.000 2.696 61 N HA -0.209 4.538 4.740 0.011 0.000 0.256 61 N C -1.842 173.693 175.510 0.042 0.000 1.031 61 N CA 0.891 53.967 53.050 0.043 0.000 0.730 61 N CB -0.814 37.694 38.487 0.034 0.000 0.894 61 N HN 0.671 nan 8.380 nan 0.000 0.544 62 N N 0.196 118.924 118.700 0.047 0.000 3.294 62 N HA 0.400 5.147 4.740 0.011 0.000 0.355 62 N C -0.146 175.389 175.510 0.043 0.000 1.497 62 N CA -0.499 52.578 53.050 0.045 0.000 0.707 62 N CB 0.554 39.071 38.487 0.050 0.000 1.732 62 N HN 0.200 nan 8.380 nan 0.000 0.640 63 K N 0.644 121.068 120.400 0.040 0.000 2.758 63 K HA 0.451 4.778 4.320 0.011 0.000 0.208 63 K C -0.329 176.293 176.600 0.036 0.000 1.091 63 K CA -0.137 56.171 56.287 0.036 0.000 1.059 63 K CB 0.256 32.773 32.500 0.029 0.000 0.801 63 K HN 0.389 nan 8.250 nan 0.000 0.470 64 I N 1.999 122.596 120.570 0.046 0.000 2.668 64 I HA -0.105 4.071 4.170 0.011 0.000 0.285 64 I C 1.603 177.747 176.117 0.046 0.000 1.168 64 I CA 0.516 61.844 61.300 0.046 0.000 1.424 64 I CB 0.987 39.027 38.000 0.066 0.000 1.377 64 I HN 0.282 nan 8.210 nan 0.000 0.560 65 T N 1.451 116.024 114.554 0.032 0.000 3.015 65 T HA 0.168 4.525 4.350 0.011 0.000 0.250 65 T C 0.270 174.988 174.700 0.030 0.000 1.057 65 T CA -0.112 62.005 62.100 0.030 0.000 1.066 65 T CB 0.040 68.920 68.868 0.018 0.000 0.959 65 T HN 0.779 nan 8.240 nan 0.000 0.488 66 E N 0.043 120.259 120.200 0.026 0.000 2.401 66 E HA 0.555 4.911 4.350 0.011 0.000 0.280 66 E C -2.079 174.526 176.600 0.009 0.000 1.039 66 E CA -1.185 55.226 56.400 0.019 0.000 0.814 66 E CB 0.807 30.506 29.700 -0.002 0.000 1.275 66 E HN 0.027 nan 8.360 nan 0.000 0.448 67 I N 1.955 122.524 120.570 -0.002 0.000 2.359 67 I HA 0.288 4.465 4.170 0.011 0.000 0.284 67 I C -0.259 175.796 176.117 -0.105 0.000 1.018 67 I CA -0.265 61.012 61.300 -0.039 0.000 1.173 67 I CB 1.196 39.196 38.000 0.001 0.000 1.326 67 I HN 0.394 nan 8.210 nan 0.000 0.462 68 K N 3.362 123.687 120.400 -0.126 0.000 2.107 68 K HA 0.158 4.484 4.320 0.011 0.000 0.251 68 K C 0.737 177.259 176.600 -0.130 0.000 1.012 68 K CA -0.393 55.825 56.287 -0.115 0.000 0.920 68 K CB 0.793 33.233 32.500 -0.102 0.000 1.033 68 K HN 0.515 nan 8.250 nan 0.000 0.478 69 D N 0.522 120.864 120.400 -0.097 0.000 2.265 69 D HA -0.120 4.527 4.640 0.011 0.000 0.208 69 D C 1.394 177.651 176.300 -0.071 0.000 0.977 69 D CA 1.386 55.339 54.000 -0.078 0.000 0.871 69 D CB 0.108 40.876 40.800 -0.055 0.000 0.925 69 D HN 0.696 nan 8.370 nan 0.000 0.485 70 G N -0.797 107.946 108.800 -0.094 0.000 2.744 70 G HA2 -0.099 3.868 3.960 0.011 0.000 0.211 70 G HA3 -0.099 3.868 3.960 0.011 0.000 0.211 70 G C 1.205 176.010 174.900 -0.159 0.000 1.146 70 G CA 0.099 45.143 45.100 -0.092 0.000 0.787 70 G HN 0.119 nan 8.290 nan 0.000 0.534 71 D N 0.838 121.069 120.400 -0.281 0.000 2.220 71 D HA -0.128 4.518 4.640 0.011 0.000 0.198 71 D C 0.716 176.548 176.300 -0.779 0.000 1.001 71 D CA 0.942 54.594 54.000 -0.580 0.000 0.875 71 D CB -0.205 40.097 40.800 -0.830 0.000 0.921 71 D HN 0.468 nan 8.370 nan 0.000 0.454 72 F N 0.446 120.394 119.950 -0.003 0.000 2.928 72 F HA 0.199 4.732 4.527 0.010 0.000 0.337 72 F C 0.528 176.337 175.800 0.017 0.000 1.259 72 F CA -0.870 57.145 58.000 0.024 0.000 1.267 72 F CB 0.213 39.256 39.000 0.071 0.000 0.986 72 F HN -0.295 nan 8.300 nan 0.000 0.507 73 K N -0.536 119.912 120.400 0.080 0.000 2.185 73 K HA 0.281 4.607 4.320 0.011 0.000 0.271 73 K C 0.365 177.002 176.600 0.061 0.000 1.013 73 K CA -0.542 55.783 56.287 0.062 0.000 0.943 73 K CB 0.397 32.908 32.500 0.018 0.000 0.998 73 K HN 0.148 nan 8.250 nan 0.000 0.468 74 N N 0.645 119.377 118.700 0.053 0.000 2.741 74 N HA -0.181 4.565 4.740 0.011 0.000 0.251 74 N C -0.897 174.642 175.510 0.049 0.000 1.112 74 N CA 0.813 53.888 53.050 0.042 0.000 0.750 74 N CB -1.121 37.383 38.487 0.028 0.000 1.119 74 N HN 0.632 nan 8.380 nan 0.000 0.561 75 L N 0.602 121.868 121.223 0.071 0.000 2.843 75 L HA 0.195 4.541 4.340 0.011 0.000 0.234 75 L C 1.328 178.223 176.870 0.041 0.000 1.264 75 L CA -0.267 54.611 54.840 0.063 0.000 1.052 75 L CB 0.365 42.493 42.059 0.115 0.000 1.372 75 L HN -0.048 nan 8.230 nan 0.000 0.466 76 K N -0.295 120.123 120.400 0.030 0.000 2.432 76 K HA 0.053 4.380 4.320 0.011 0.000 0.196 76 K C 1.074 177.681 176.600 0.012 0.000 1.038 76 K CA 0.539 56.840 56.287 0.023 0.000 0.986 76 K CB 0.240 32.754 32.500 0.022 0.000 0.782 76 K HN 0.394 nan 8.250 nan 0.000 0.485 77 N N 0.714 119.415 118.700 0.002 0.000 2.205 77 N HA 0.013 4.759 4.740 0.011 0.000 0.201 77 N C -0.338 175.150 175.510 -0.037 0.000 1.128 77 N CA -0.082 52.966 53.050 -0.003 0.000 0.867 77 N CB 0.444 38.929 38.487 -0.002 0.000 0.996 77 N HN 0.048 nan 8.380 nan 0.000 0.503 78 L N 2.782 123.969 121.223 -0.061 0.000 2.597 78 L HA -0.028 4.319 4.340 0.011 0.000 0.271 78 L C 1.269 178.065 176.870 -0.124 0.000 1.157 78 L CA 0.455 55.211 54.840 -0.139 0.000 0.928 78 L CB 0.148 42.144 42.059 -0.105 0.000 1.216 78 L HN 0.235 nan 8.230 nan 0.000 0.481 79 H N 0.321 119.343 119.070 -0.078 0.000 2.592 79 H HA 0.363 4.926 4.556 0.011 0.000 0.265 79 H C -0.188 175.050 175.328 -0.150 0.000 0.955 79 H CA -0.068 55.922 56.048 -0.097 0.000 1.175 79 H CB 0.103 29.821 29.762 -0.073 0.000 1.433 79 H HN 0.446 nan 8.280 nan 0.000 0.537 80 T N 1.550 115.991 114.554 -0.188 0.000 2.991 80 T HA 0.437 4.794 4.350 0.011 0.000 0.303 80 T C -1.657 172.878 174.700 -0.274 0.000 1.015 80 T CA -0.681 61.300 62.100 -0.198 0.000 1.007 80 T CB 2.064 70.878 68.868 -0.091 0.000 1.034 80 T HN 0.192 nan 8.240 nan 0.000 0.446 81 L N 4.549 125.565 121.223 -0.345 0.000 2.376 81 L HA 0.704 5.051 4.340 0.011 0.000 0.275 81 L C -1.554 175.161 176.870 -0.258 0.000 0.987 81 L CA -0.648 54.022 54.840 -0.283 0.000 0.828 81 L CB 1.023 42.861 42.059 -0.368 0.000 1.249 81 L HN 0.672 nan 8.230 nan 0.000 0.409 82 I N 6.686 127.189 120.570 -0.112 0.000 2.355 82 I HA 0.300 4.477 4.170 0.011 0.000 0.288 82 I C 0.155 176.309 176.117 0.061 0.000 0.999 82 I CA -0.214 61.090 61.300 0.006 0.000 1.163 82 I CB 1.500 39.537 38.000 0.061 0.000 1.316 82 I HN 0.620 nan 8.210 nan 0.000 0.454 83 L N 6.669 127.946 121.223 0.091 0.000 3.069 83 L HA 0.403 4.749 4.340 0.011 0.000 0.271 83 L C 0.580 177.517 176.870 0.111 0.000 1.201 83 L CA -0.266 54.642 54.840 0.113 0.000 1.015 83 L CB 0.365 42.510 42.059 0.142 0.000 1.371 83 L HN 0.524 nan 8.230 nan 0.000 0.574 84 I N 1.499 122.139 120.570 0.116 0.000 2.948 84 I HA -0.229 3.947 4.170 0.011 0.000 0.303 84 I C 1.042 177.206 176.117 0.078 0.000 1.224 84 I CA 0.976 62.334 61.300 0.098 0.000 1.442 84 I CB -0.082 37.971 38.000 0.089 0.000 1.328 84 I HN 0.482 nan 8.210 nan 0.000 0.578 85 N N 3.753 122.494 118.700 0.069 0.000 2.681 85 N HA -0.178 4.569 4.740 0.011 0.000 0.259 85 N C -0.630 174.916 175.510 0.059 0.000 1.066 85 N CA -0.010 53.075 53.050 0.058 0.000 0.717 85 N CB -0.370 38.145 38.487 0.047 0.000 0.885 85 N HN 0.689 nan 8.380 nan 0.000 0.547 86 N N 0.263 119.002 118.700 0.065 0.000 3.369 86 N HA 0.389 5.136 4.740 0.011 0.000 0.362 86 N C -0.314 175.230 175.510 0.055 0.000 1.523 86 N CA -0.392 52.696 53.050 0.063 0.000 0.684 86 N CB 0.581 39.116 38.487 0.079 0.000 1.796 86 N HN 0.144 nan 8.380 nan 0.000 0.641 87 K N 1.124 121.556 120.400 0.053 0.000 2.934 87 K HA 0.419 4.745 4.320 0.011 0.000 0.210 87 K C -0.395 176.234 176.600 0.048 0.000 1.122 87 K CA -0.187 56.127 56.287 0.045 0.000 1.033 87 K CB 0.264 32.785 32.500 0.035 0.000 0.779 87 K HN 0.460 nan 8.250 nan 0.000 0.459 88 I N 2.371 122.979 120.570 0.063 0.000 2.587 88 I HA -0.109 4.068 4.170 0.011 0.000 0.284 88 I C 1.243 177.395 176.117 0.058 0.000 1.134 88 I CA 0.500 61.842 61.300 0.069 0.000 1.410 88 I CB 0.460 38.521 38.000 0.103 0.000 1.392 88 I HN 0.157 nan 8.210 nan 0.000 0.545 89 S N 5.199 120.925 115.700 0.044 0.000 2.666 89 S HA 0.229 4.706 4.470 0.011 0.000 0.239 89 S C 0.025 174.643 174.600 0.030 0.000 1.031 89 S CA -0.523 57.698 58.200 0.035 0.000 1.015 89 S CB 0.108 63.324 63.200 0.025 0.000 0.981 89 S HN 0.742 nan 8.310 nan 0.000 0.547 90 K N 0.545 120.964 120.400 0.032 0.000 2.583 90 K HA 0.556 4.883 4.320 0.011 0.000 0.260 90 K C -1.962 174.646 176.600 0.014 0.000 0.931 90 K CA -0.742 55.556 56.287 0.020 0.000 0.849 90 K CB 0.862 33.366 32.500 0.006 0.000 1.347 90 K HN 0.160 nan 8.250 nan 0.000 0.425 91 I N 2.213 122.785 120.570 0.003 0.000 2.468 91 I HA 0.141 4.318 4.170 0.011 0.000 0.284 91 I C -0.339 175.732 176.117 -0.076 0.000 1.038 91 I CA -0.888 60.386 61.300 -0.043 0.000 1.083 91 I CB 2.166 40.163 38.000 -0.006 0.000 1.223 91 I HN 0.652 nan 8.210 nan 0.000 0.443 92 S N 6.819 122.459 115.700 -0.100 0.000 2.558 92 S HA 0.068 4.544 4.470 0.011 0.000 0.291 92 S C -2.248 172.294 174.600 -0.096 0.000 1.306 92 S CA -0.563 57.586 58.200 -0.087 0.000 1.056 92 S CB -0.199 62.948 63.200 -0.088 0.000 0.836 92 S HN 0.365 nan 8.310 nan 0.000 0.504 93 P HA 0.180 nan 4.420 nan 0.000 0.265 93 P C 0.957 178.229 177.300 -0.048 0.000 1.193 93 P CA 0.776 63.849 63.100 -0.043 0.000 0.765 93 P CB 0.212 31.895 31.700 -0.028 0.000 0.823 94 G N 2.680 111.463 108.800 -0.028 0.000 2.175 94 G HA2 -0.362 3.604 3.960 0.011 0.000 0.265 94 G HA3 -0.362 3.604 3.960 0.011 0.000 0.265 94 G C 1.196 176.071 174.900 -0.041 0.000 0.979 94 G CA 0.501 45.596 45.100 -0.009 0.000 0.663 94 G HN 0.674 nan 8.290 nan 0.000 0.533 95 A N -0.677 122.048 122.820 -0.159 0.000 2.024 95 A HA 0.283 4.609 4.320 0.011 0.000 0.220 95 A C 1.813 179.309 177.584 -0.147 0.000 1.164 95 A CA 2.059 53.964 52.037 -0.220 0.000 0.643 95 A CB -0.377 18.376 19.000 -0.411 0.000 0.806 95 A HN 0.716 nan 8.150 nan 0.000 0.451 96 F N -0.847 119.153 119.950 0.082 0.000 2.749 96 F HA 0.342 4.875 4.527 0.010 0.000 0.300 96 F C 2.393 178.192 175.800 -0.001 0.000 1.103 96 F CA -0.286 57.712 58.000 -0.003 0.000 1.342 96 F CB -0.561 38.390 39.000 -0.083 0.000 1.098 96 F HN 0.220 nan 8.300 nan 0.000 0.586 97 A N 1.751 124.664 122.820 0.156 0.000 1.892 97 A HA -0.169 4.158 4.320 0.011 0.000 0.218 97 A C -0.045 177.591 177.584 0.086 0.000 1.188 97 A CA 1.732 53.829 52.037 0.100 0.000 0.631 97 A CB -2.113 16.924 19.000 0.063 0.000 0.822 97 A HN 0.212 nan 8.150 nan 0.000 0.447 98 P HA -0.029 nan 4.420 nan 0.000 0.236 98 P C 0.060 177.408 177.300 0.081 0.000 1.172 98 P CA 0.662 63.812 63.100 0.083 0.000 0.759 98 P CB -0.239 31.516 31.700 0.092 0.000 0.843 99 L N 1.087 122.360 121.223 0.082 0.000 2.536 99 L HA 0.095 4.441 4.340 0.011 0.000 0.242 99 L C 1.861 178.746 176.870 0.024 0.000 1.280 99 L CA -0.501 54.362 54.840 0.040 0.000 1.221 99 L CB 0.196 42.251 42.059 -0.007 0.000 1.449 99 L HN -0.188 nan 8.230 nan 0.000 0.405 100 V N -1.862 118.070 119.914 0.030 0.000 3.140 100 V HA -0.163 3.964 4.120 0.011 0.000 0.269 100 V C 1.454 177.559 176.094 0.017 0.000 1.149 100 V CA 1.330 63.645 62.300 0.024 0.000 1.162 100 V CB -0.773 31.065 31.823 0.025 0.000 0.756 100 V HN 0.687 nan 8.190 nan 0.000 0.523 101 K N -0.203 120.204 120.400 0.012 0.000 2.469 101 K HA 0.382 4.709 4.320 0.011 0.000 0.204 101 K C 0.021 176.629 176.600 0.012 0.000 1.047 101 K CA -0.631 55.665 56.287 0.016 0.000 1.072 101 K CB 0.898 33.414 32.500 0.027 0.000 0.863 101 K HN 0.406 nan 8.250 nan 0.000 0.530 102 L N 2.263 123.475 121.223 -0.017 0.000 2.534 102 L HA -0.023 4.323 4.340 0.011 0.000 0.271 102 L C 0.743 177.585 176.870 -0.046 0.000 1.178 102 L CA 1.140 55.947 54.840 -0.055 0.000 0.907 102 L CB 0.363 42.354 42.059 -0.113 0.000 1.164 102 L HN 0.156 nan 8.230 nan 0.000 0.482 103 E N 4.128 124.306 120.200 -0.037 0.000 2.372 103 E HA 0.182 4.539 4.350 0.011 0.000 0.201 103 E C -0.090 176.468 176.600 -0.071 0.000 0.938 103 E CA 0.073 56.450 56.400 -0.040 0.000 0.944 103 E CB 0.560 30.240 29.700 -0.033 0.000 0.937 103 E HN 0.530 nan 8.360 nan 0.000 0.495 104 R N 1.044 121.459 120.500 -0.142 0.000 2.532 104 R HA 0.459 4.805 4.340 0.011 0.000 0.297 104 R C -1.617 174.437 176.300 -0.410 0.000 0.984 104 R CA -0.721 55.230 56.100 -0.250 0.000 0.884 104 R CB 2.068 32.140 30.300 -0.379 0.000 1.182 104 R HN -0.098 nan 8.270 nan 0.000 0.442 105 L N 3.753 124.806 121.223 -0.284 0.000 2.372 105 L HA 0.424 4.770 4.340 0.011 0.000 0.274 105 L C -1.661 175.234 176.870 0.042 0.000 0.988 105 L CA -0.330 54.334 54.840 -0.293 0.000 0.833 105 L CB 1.076 42.925 42.059 -0.350 0.000 1.236 105 L HN 0.616 nan 8.230 nan 0.000 0.410 106 Y N 6.502 126.732 120.300 -0.115 0.000 2.402 106 Y HA 0.392 4.949 4.550 0.011 0.000 0.332 106 Y C 0.549 176.429 175.900 -0.034 0.000 0.960 106 Y CA -0.927 57.141 58.100 -0.054 0.000 1.228 106 Y CB 1.435 39.873 38.460 -0.036 0.000 1.120 106 Y HN 0.502 nan 8.280 nan 0.000 0.491 107 L N 1.929 123.240 121.223 0.147 0.000 2.959 107 L HA 0.201 4.547 4.340 0.011 0.000 0.259 107 L C 0.501 177.436 176.870 0.108 0.000 1.185 107 L CA -0.026 54.881 54.840 0.111 0.000 0.998 107 L CB 0.463 42.579 42.059 0.096 0.000 1.337 107 L HN 0.459 nan 8.230 nan 0.000 0.555 108 S N 0.862 116.625 115.700 0.104 0.000 2.566 108 S HA 0.086 4.563 4.470 0.011 0.000 0.280 108 S C 0.466 175.119 174.600 0.088 0.000 1.343 108 S CA -0.049 58.210 58.200 0.099 0.000 1.036 108 S CB 0.321 63.574 63.200 0.090 0.000 0.866 108 S HN 0.312 nan 8.310 nan 0.000 0.526 109 K N 1.021 121.471 120.400 0.084 0.000 3.372 109 K HA -0.173 4.153 4.320 0.011 0.000 0.272 109 K C -0.489 176.148 176.600 0.062 0.000 1.037 109 K CA 0.300 56.627 56.287 0.067 0.000 0.777 109 K CB -1.415 31.123 32.500 0.064 0.000 1.347 109 K HN 0.542 nan 8.250 nan 0.000 0.460 110 N N 0.108 118.843 118.700 0.059 0.000 3.343 110 N HA 0.263 5.010 4.740 0.011 0.000 0.330 110 N C -0.426 175.113 175.510 0.048 0.000 1.560 110 N CA -0.655 52.431 53.050 0.060 0.000 0.752 110 N CB 0.947 39.481 38.487 0.078 0.000 1.863 110 N HN 0.172 nan 8.380 nan 0.000 0.636 111 Q N 0.755 120.584 119.800 0.048 0.000 2.233 111 Q HA 0.374 4.720 4.340 0.011 0.000 0.340 111 Q C -0.821 175.203 176.000 0.040 0.000 0.899 111 Q CA -0.334 55.492 55.803 0.037 0.000 1.139 111 Q CB 0.450 29.208 28.738 0.032 0.000 1.273 111 Q HN 0.235 nan 8.270 nan 0.000 0.431 112 L N 1.078 122.330 121.223 0.048 0.000 2.456 112 L HA 0.027 4.373 4.340 0.011 0.000 0.272 112 L C 1.225 178.117 176.870 0.037 0.000 1.189 112 L CA 0.689 55.559 54.840 0.050 0.000 0.846 112 L CB 0.519 42.617 42.059 0.066 0.000 1.111 112 L HN 0.050 nan 8.230 nan 0.000 0.475 113 K N 1.787 122.206 120.400 0.031 0.000 2.334 113 K HA 0.159 4.486 4.320 0.011 0.000 0.195 113 K C -0.005 176.609 176.600 0.023 0.000 1.045 113 K CA 0.397 56.698 56.287 0.023 0.000 1.004 113 K CB 0.465 32.976 32.500 0.017 0.000 0.837 113 K HN 0.837 nan 8.250 nan 0.000 0.510 114 E N -0.357 119.858 120.200 0.025 0.000 2.437 114 E HA 0.319 4.675 4.350 0.011 0.000 0.280 114 E C -0.859 175.753 176.600 0.020 0.000 1.044 114 E CA -0.771 55.640 56.400 0.017 0.000 0.826 114 E CB 0.883 30.584 29.700 0.001 0.000 1.358 114 E HN -0.209 nan 8.360 nan 0.000 0.459 115 L N 1.265 122.487 121.223 -0.002 0.000 2.452 115 L HA 0.363 4.709 4.340 0.011 0.000 0.267 115 L C -1.799 175.057 176.870 -0.023 0.000 1.188 115 L CA -1.860 52.970 54.840 -0.016 0.000 0.821 115 L CB 0.073 42.071 42.059 -0.101 0.000 1.102 115 L HN 0.459 nan 8.230 nan 0.000 0.470 116 P HA 0.117 nan 4.420 nan 0.000 0.276 116 P C -0.899 176.406 177.300 0.009 0.000 1.235 116 P CA -0.403 62.737 63.100 0.067 0.000 0.772 116 P CB 0.963 32.810 31.700 0.246 0.000 0.871 117 E N 2.574 122.771 120.200 -0.005 0.000 2.373 117 E HA 0.083 4.440 4.350 0.011 0.000 0.263 117 E C 0.160 176.767 176.600 0.012 0.000 1.073 117 E CA -0.380 56.005 56.400 -0.025 0.000 0.894 117 E CB 0.431 30.114 29.700 -0.028 0.000 1.008 117 E HN 0.365 nan 8.360 nan 0.000 0.420 118 K N 1.218 121.621 120.400 0.005 0.000 4.868 118 K HA -0.207 4.119 4.320 0.011 0.000 0.314 118 K C -0.159 176.487 176.600 0.075 0.000 0.932 118 K CA 0.502 56.807 56.287 0.030 0.000 0.998 118 K CB -1.332 31.182 32.500 0.023 0.000 1.704 118 K HN 0.464 nan 8.250 nan 0.000 0.426 119 M N 1.209 120.856 119.600 0.077 0.000 2.528 119 M HA 0.314 4.800 4.480 0.011 0.000 0.318 119 M C -2.059 174.287 176.300 0.076 0.000 1.195 119 M CA -2.368 52.999 55.300 0.111 0.000 1.000 119 M CB 0.989 33.635 32.600 0.076 0.000 1.615 119 M HN -0.023 nan 8.290 nan 0.000 0.469 120 P HA -0.060 nan 4.420 nan 0.000 0.261 120 P C -0.200 177.123 177.300 0.038 0.000 1.173 120 P CA 0.239 63.364 63.100 0.043 0.000 0.760 120 P CB 0.339 32.049 31.700 0.017 0.000 0.783 121 K N 1.338 121.761 120.400 0.038 0.000 2.504 121 K HA -0.032 4.294 4.320 0.011 0.000 0.195 121 K C 1.332 177.952 176.600 0.033 0.000 1.036 121 K CA 1.129 57.441 56.287 0.040 0.000 0.984 121 K CB -0.814 31.708 32.500 0.037 0.000 0.788 121 K HN 0.559 nan 8.250 nan 0.000 0.488 122 T N -1.470 113.098 114.554 0.022 0.000 3.081 122 T HA 0.084 4.440 4.350 0.011 0.000 0.255 122 T C 0.826 175.531 174.700 0.009 0.000 1.113 122 T CA -0.475 61.634 62.100 0.014 0.000 1.082 122 T CB -0.125 68.748 68.868 0.008 0.000 0.939 122 T HN -0.107 nan 8.240 nan 0.000 0.506 123 L N 2.459 123.689 121.223 0.011 0.000 2.667 123 L HA 0.055 4.401 4.340 0.011 0.000 0.278 123 L C 1.252 178.135 176.870 0.021 0.000 1.217 123 L CA 0.793 55.636 54.840 0.006 0.000 0.935 123 L CB 0.204 42.274 42.059 0.018 0.000 1.193 123 L HN 0.261 nan 8.230 nan 0.000 0.493 124 Q N 2.448 122.253 119.800 0.008 0.000 2.394 124 Q HA 0.167 4.514 4.340 0.011 0.000 0.218 124 Q C -0.062 175.954 176.000 0.027 0.000 0.907 124 Q CA 0.346 56.157 55.803 0.013 0.000 0.919 124 Q CB 0.751 29.486 28.738 -0.005 0.000 1.051 124 Q HN 0.716 nan 8.270 nan 0.000 0.538 125 E N 0.589 120.812 120.200 0.040 0.000 2.290 125 E HA 0.425 4.781 4.350 0.011 0.000 0.274 125 E C -2.008 174.663 176.600 0.119 0.000 0.889 125 E CA -0.635 55.812 56.400 0.077 0.000 0.760 125 E CB 1.722 31.484 29.700 0.103 0.000 1.206 125 E HN -0.034 nan 8.360 nan 0.000 0.419 126 L N 4.179 125.480 121.223 0.130 0.000 2.385 126 L HA 0.588 4.935 4.340 0.011 0.000 0.273 126 L C -1.520 175.437 176.870 0.145 0.000 0.990 126 L CA -0.296 54.634 54.840 0.151 0.000 0.821 126 L CB 1.513 43.679 42.059 0.179 0.000 1.279 126 L HN 0.575 nan 8.230 nan 0.000 0.412 127 R N 4.449 125.040 120.500 0.152 0.000 2.476 127 R HA 0.667 5.014 4.340 0.011 0.000 0.305 127 R C -1.133 175.235 176.300 0.113 0.000 0.965 127 R CA -0.755 55.395 56.100 0.083 0.000 0.867 127 R CB 2.096 32.345 30.300 -0.084 0.000 1.176 127 R HN 0.461 nan 8.270 nan 0.000 0.447 128 V N 2.040 122.032 119.914 0.130 0.000 2.771 128 V HA 0.089 4.215 4.120 0.011 0.000 0.355 128 V C -0.273 175.890 176.094 0.115 0.000 1.289 128 V CA -0.641 61.732 62.300 0.121 0.000 1.231 128 V CB -0.265 31.632 31.823 0.122 0.000 1.396 128 V HN 0.703 nan 8.190 nan 0.000 0.628 129 H N 1.702 120.791 119.070 0.031 0.000 2.790 129 H HA 0.287 4.849 4.556 0.011 0.000 0.358 129 H C 0.826 176.168 175.328 0.024 0.000 1.103 129 H CA 1.413 57.474 56.048 0.021 0.000 1.426 129 H CB 0.459 30.216 29.762 -0.008 0.000 1.424 129 H HN 0.594 nan 8.280 nan 0.000 0.599 130 E N 2.046 122.054 120.200 -0.321 0.000 2.240 130 E HA -0.348 4.008 4.350 0.011 0.000 0.194 130 E C -0.909 175.673 176.600 -0.031 0.000 1.385 130 E CA 0.320 56.639 56.400 -0.135 0.000 0.686 130 E CB -0.896 28.815 29.700 0.018 0.000 1.125 130 E HN 0.722 nan 8.360 nan 0.000 0.359 131 N N 0.351 119.029 118.700 -0.035 0.000 3.470 131 N HA 0.338 5.084 4.740 0.011 0.000 0.361 131 N C -0.500 175.009 175.510 -0.001 0.000 1.536 131 N CA -0.421 52.632 53.050 0.005 0.000 0.642 131 N CB 0.857 39.362 38.487 0.029 0.000 2.002 131 N HN 0.243 nan 8.380 nan 0.000 0.620 132 E N 0.934 121.142 120.200 0.013 0.000 3.575 132 E HA 0.300 4.657 4.350 0.011 0.000 0.201 132 E C -0.604 176.008 176.600 0.019 0.000 0.999 132 E CA -0.206 56.201 56.400 0.012 0.000 1.315 132 E CB 0.677 30.386 29.700 0.014 0.000 1.146 132 E HN 0.339 nan 8.360 nan 0.000 0.453 133 I N 2.059 122.643 120.570 0.024 0.000 2.618 133 I HA -0.021 4.156 4.170 0.011 0.000 0.284 133 I C 1.567 177.703 176.117 0.032 0.000 1.146 133 I CA 0.812 62.133 61.300 0.035 0.000 1.425 133 I CB 0.517 38.550 38.000 0.054 0.000 1.383 133 I HN 0.211 nan 8.210 nan 0.000 0.562 134 T N 2.052 116.623 114.554 0.029 0.000 2.986 134 T HA 0.195 4.551 4.350 0.011 0.000 0.264 134 T C 0.322 175.038 174.700 0.026 0.000 0.964 134 T CA -0.353 61.763 62.100 0.025 0.000 0.895 134 T CB 0.328 69.206 68.868 0.018 0.000 1.163 134 T HN 0.652 nan 8.240 nan 0.000 0.517 135 K N 0.767 121.182 120.400 0.025 0.000 2.513 135 K HA 0.678 5.004 4.320 0.011 0.000 0.251 135 K C -1.814 174.797 176.600 0.018 0.000 0.939 135 K CA -0.971 55.326 56.287 0.017 0.000 0.793 135 K CB 2.660 35.162 32.500 0.003 0.000 1.241 135 K HN -0.067 nan 8.250 nan 0.000 0.431 136 V N 3.889 123.812 119.914 0.016 0.000 2.257 136 V HA 0.279 4.406 4.120 0.011 0.000 0.269 136 V C -0.065 176.000 176.094 -0.048 0.000 1.040 136 V CA -0.846 61.463 62.300 0.014 0.000 0.813 136 V CB 0.610 32.476 31.823 0.071 0.000 1.065 136 V HN 0.672 nan 8.190 nan 0.000 0.457 137 R N 2.901 123.358 120.500 -0.072 0.000 2.491 137 R HA 0.150 4.497 4.340 0.011 0.000 0.283 137 R C 1.378 177.629 176.300 -0.082 0.000 1.072 137 R CA -0.276 55.778 56.100 -0.078 0.000 1.048 137 R CB 1.100 31.353 30.300 -0.078 0.000 0.983 137 R HN 0.588 nan 8.270 nan 0.000 0.450 138 K N 1.750 122.120 120.400 -0.050 0.000 2.280 138 K HA -0.146 4.180 4.320 0.011 0.000 0.202 138 K C 1.562 178.171 176.600 0.014 0.000 1.047 138 K CA 1.714 57.999 56.287 -0.003 0.000 0.942 138 K CB 0.155 32.645 32.500 -0.016 0.000 0.739 138 K HN 0.631 nan 8.250 nan 0.000 0.457 139 S N 0.410 116.090 115.700 -0.033 0.000 2.402 139 S HA -0.126 4.351 4.470 0.011 0.000 0.229 139 S C 2.101 176.655 174.600 -0.077 0.000 1.021 139 S CA 1.107 59.286 58.200 -0.036 0.000 0.974 139 S CB -0.806 62.371 63.200 -0.039 0.000 0.800 139 S HN 0.281 nan 8.310 nan 0.000 0.484 140 V N -1.690 118.105 119.914 -0.197 0.000 2.490 140 V HA 0.044 4.170 4.120 0.011 0.000 0.250 140 V C 1.827 177.721 176.094 -0.334 0.000 1.061 140 V CA 1.281 63.379 62.300 -0.337 0.000 1.064 140 V CB -1.319 30.151 31.823 -0.588 0.000 0.670 140 V HN 0.401 nan 8.190 nan 0.000 0.461 141 F N 0.631 120.594 119.950 0.023 0.000 2.727 141 F HA 0.400 4.933 4.527 0.011 0.000 0.302 141 F C 0.928 176.750 175.800 0.037 0.000 1.097 141 F CA -1.138 56.889 58.000 0.045 0.000 1.330 141 F CB -1.039 38.000 39.000 0.066 0.000 1.084 141 F HN 0.188 nan 8.300 nan 0.000 0.578 142 N N 0.378 119.168 118.700 0.150 0.000 2.468 142 N HA 0.357 5.103 4.740 0.011 0.000 0.265 142 N C 1.228 176.790 175.510 0.088 0.000 1.199 142 N CA 1.347 54.458 53.050 0.102 0.000 0.928 142 N CB 0.535 39.056 38.487 0.057 0.000 1.059 142 N HN 0.346 nan 8.380 nan 0.000 0.467 143 G N 1.684 110.534 108.800 0.083 0.000 2.253 143 G HA2 -0.277 3.690 3.960 0.011 0.000 0.251 143 G HA3 -0.277 3.690 3.960 0.011 0.000 0.251 143 G C 0.173 175.119 174.900 0.078 0.000 0.998 143 G CA -0.281 44.860 45.100 0.067 0.000 0.621 143 G HN 0.496 nan 8.290 nan 0.000 0.524 144 L N 1.617 122.908 121.223 0.113 0.000 2.400 144 L HA 0.242 4.589 4.340 0.011 0.000 0.262 144 L C 1.083 178.010 176.870 0.095 0.000 1.309 144 L CA -0.168 54.742 54.840 0.118 0.000 1.186 144 L CB -0.220 41.953 42.059 0.191 0.000 1.375 144 L HN 0.121 nan 8.230 nan 0.000 0.433 145 N N 0.241 118.979 118.700 0.065 0.000 2.398 145 N HA -0.056 4.691 4.740 0.011 0.000 0.188 145 N C 1.307 176.838 175.510 0.036 0.000 1.122 145 N CA 0.297 53.375 53.050 0.047 0.000 0.866 145 N CB 0.276 38.784 38.487 0.036 0.000 0.970 145 N HN 0.418 nan 8.380 nan 0.000 0.462 146 Q N -0.467 119.356 119.800 0.038 0.000 2.317 146 Q HA 0.213 4.559 4.340 0.011 0.000 0.220 146 Q C 0.046 176.062 176.000 0.027 0.000 0.873 146 Q CA 0.104 55.922 55.803 0.026 0.000 0.936 146 Q CB 0.317 29.067 28.738 0.020 0.000 1.105 146 Q HN 0.343 nan 8.270 nan 0.000 0.520 147 M N 1.843 121.470 119.600 0.044 0.000 2.327 147 M HA -0.006 4.481 4.480 0.011 0.000 0.353 147 M C 1.347 177.663 176.300 0.026 0.000 1.539 147 M CA 0.647 55.974 55.300 0.047 0.000 1.039 147 M CB 0.057 32.703 32.600 0.076 0.000 1.967 147 M HN 0.191 nan 8.290 nan 0.000 0.459 148 I N 0.876 121.458 120.570 0.020 0.000 4.312 148 I HA 0.262 4.439 4.170 0.011 0.000 0.324 148 I C -0.020 176.116 176.117 0.031 0.000 1.298 148 I CA 0.003 61.313 61.300 0.017 0.000 1.231 148 I CB 0.686 38.691 38.000 0.007 0.000 1.152 148 I HN 0.242 nan 8.210 nan 0.000 0.421 149 V N 2.455 122.381 119.914 0.019 0.000 2.638 149 V HA 0.553 4.680 4.120 0.011 0.000 0.306 149 V C -0.621 175.500 176.094 0.046 0.000 1.052 149 V CA -0.646 61.663 62.300 0.016 0.000 0.885 149 V CB 2.369 34.107 31.823 -0.142 0.000 0.999 149 V HN 0.052 nan 8.190 nan 0.000 0.424 150 V N 3.388 123.365 119.914 0.105 0.000 2.623 150 V HA 0.577 4.703 4.120 0.011 0.000 0.304 150 V C -0.841 175.336 176.094 0.139 0.000 1.054 150 V CA -0.566 61.787 62.300 0.088 0.000 0.882 150 V CB 2.047 33.862 31.823 -0.014 0.000 1.002 150 V HN 0.987 nan 8.190 nan 0.000 0.424 151 E N 4.839 125.117 120.200 0.131 0.000 2.185 151 E HA 0.591 4.948 4.350 0.011 0.000 0.261 151 E C -0.823 175.877 176.600 0.167 0.000 0.879 151 E CA -0.310 56.184 56.400 0.157 0.000 0.756 151 E CB 1.474 31.231 29.700 0.096 0.000 1.152 151 E HN 0.597 nan 8.360 nan 0.000 0.416 152 L N 3.898 125.218 121.223 0.163 0.000 3.289 152 L HA 0.494 4.841 4.340 0.011 0.000 0.291 152 L C 0.885 177.805 176.870 0.084 0.000 1.279 152 L CA -0.564 54.362 54.840 0.143 0.000 1.025 152 L CB 0.863 43.023 42.059 0.167 0.000 1.413 152 L HN 0.643 nan 8.230 nan 0.000 0.593 153 G N -0.661 108.220 108.800 0.136 0.000 2.667 153 G HA2 0.274 4.240 3.960 0.011 0.000 0.250 153 G HA3 0.274 4.240 3.960 0.011 0.000 0.250 153 G C 0.421 175.019 174.900 -0.504 0.000 1.212 153 G CA 0.109 45.193 45.100 -0.027 0.000 0.874 153 G HN 0.241 nan 8.290 nan 0.000 0.561 154 T N 0.409 114.751 114.554 -0.352 0.000 3.580 154 T HA -0.183 4.173 4.350 0.011 0.000 0.402 154 T C -0.097 174.479 174.700 -0.208 0.000 0.765 154 T CA 1.056 62.966 62.100 -0.317 0.000 2.064 154 T CB -1.543 67.033 68.868 -0.488 0.000 1.724 154 T HN 0.682 nan 8.240 nan 0.000 0.719 155 N N 0.825 119.463 118.700 -0.103 0.000 2.284 155 N HA 0.340 5.086 4.740 0.011 0.000 0.289 155 N C -2.183 173.317 175.510 -0.016 0.000 1.179 155 N CA -1.687 51.335 53.050 -0.046 0.000 0.774 155 N CB 2.723 41.200 38.487 -0.016 0.000 1.548 155 N HN 0.012 nan 8.380 nan 0.000 0.473 156 P HA 0.006 nan 4.420 nan 0.000 0.247 156 P C 0.580 177.890 177.300 0.016 0.000 1.225 156 P CA -0.100 63.003 63.100 0.006 0.000 0.768 156 P CB 0.289 31.993 31.700 0.006 0.000 1.020 157 L N 0.626 121.863 121.223 0.023 0.000 2.573 157 L HA -0.041 4.305 4.340 0.011 0.000 0.290 157 L C 0.317 177.209 176.870 0.036 0.000 1.247 157 L CA 1.208 56.070 54.840 0.037 0.000 0.876 157 L CB -0.213 41.880 42.059 0.056 0.000 1.123 157 L HN -0.130 nan 8.230 nan 0.000 0.505 158 K N 2.315 122.737 120.400 0.036 0.000 2.340 158 K HA 0.387 4.713 4.320 0.011 0.000 0.244 158 K C 1.040 177.663 176.600 0.039 0.000 0.973 158 K CA -0.399 55.907 56.287 0.033 0.000 0.828 158 K CB 1.853 34.367 32.500 0.025 0.000 1.226 158 K HN 0.592 nan 8.250 nan 0.000 0.437 159 S N 0.057 115.780 115.700 0.037 0.000 2.402 159 S HA -0.183 4.294 4.470 0.011 0.000 0.233 159 S C 1.694 176.313 174.600 0.032 0.000 1.030 159 S CA 1.932 60.156 58.200 0.040 0.000 1.003 159 S CB -0.267 62.953 63.200 0.034 0.000 0.813 159 S HN 0.759 nan 8.310 nan 0.000 0.477 160 S N 1.156 116.870 115.700 0.024 0.000 2.453 160 S HA 0.027 4.504 4.470 0.011 0.000 0.231 160 S C 1.888 176.497 174.600 0.015 0.000 1.005 160 S CA 0.841 59.051 58.200 0.017 0.000 0.949 160 S CB -0.686 62.522 63.200 0.013 0.000 0.774 160 S HN 0.515 nan 8.310 nan 0.000 0.510 161 G N 0.895 109.707 108.800 0.021 0.000 2.744 161 G HA2 0.277 4.244 3.960 0.011 0.000 0.211 161 G HA3 0.277 4.244 3.960 0.011 0.000 0.211 161 G C 0.429 175.339 174.900 0.017 0.000 1.143 161 G CA -0.144 44.968 45.100 0.019 0.000 0.788 161 G HN 0.565 nan 8.290 nan 0.000 0.534 162 I N 1.688 122.269 120.570 0.019 0.000 2.337 162 I HA 0.182 4.358 4.170 0.011 0.000 0.285 162 I C -0.193 175.906 176.117 -0.030 0.000 1.041 162 I CA -0.593 60.707 61.300 -0.001 0.000 1.199 162 I CB 1.126 39.153 38.000 0.046 0.000 1.370 162 I HN 0.072 nan 8.210 nan 0.000 0.470 163 E N 4.456 124.623 120.200 -0.055 0.000 2.467 163 E HA -0.028 4.329 4.350 0.011 0.000 0.264 163 E C -0.293 176.270 176.600 -0.061 0.000 1.020 163 E CA -0.004 56.366 56.400 -0.050 0.000 0.945 163 E CB 0.484 30.152 29.700 -0.054 0.000 0.942 163 E HN 0.429 nan 8.360 nan 0.000 0.449 164 N N 0.536 119.217 118.700 -0.031 0.000 2.492 164 N HA 0.125 4.872 4.740 0.011 0.000 0.260 164 N C 0.717 176.209 175.510 -0.029 0.000 1.215 164 N CA 1.204 54.243 53.050 -0.019 0.000 0.923 164 N CB 0.686 39.171 38.487 -0.004 0.000 1.092 164 N HN 0.697 nan 8.380 nan 0.000 0.448 165 G N 0.530 109.321 108.800 -0.014 0.000 2.203 165 G HA2 -0.332 3.635 3.960 0.011 0.000 0.263 165 G HA3 -0.332 3.635 3.960 0.011 0.000 0.263 165 G C 1.096 175.963 174.900 -0.055 0.000 1.012 165 G CA 0.811 45.908 45.100 -0.005 0.000 0.749 165 G HN 0.798 nan 8.290 nan 0.000 0.512 166 A N -0.669 122.043 122.820 -0.180 0.000 1.978 166 A HA 0.201 4.528 4.320 0.011 0.000 0.220 166 A C 1.873 179.263 177.584 -0.324 0.000 1.170 166 A CA 2.017 53.871 52.037 -0.305 0.000 0.636 166 A CB -0.367 18.304 19.000 -0.548 0.000 0.810 166 A HN 0.818 nan 8.150 nan 0.000 0.448 167 F N -1.321 118.624 119.950 -0.008 0.000 2.749 167 F HA 0.129 4.663 4.527 0.011 0.000 0.300 167 F C 2.154 177.903 175.800 -0.086 0.000 1.103 167 F CA 0.506 58.402 58.000 -0.173 0.000 1.342 167 F CB -0.157 38.687 39.000 -0.261 0.000 1.098 167 F HN 0.198 nan 8.300 nan 0.000 0.586 168 Q N 1.169 121.026 119.800 0.095 0.000 2.173 168 Q HA -0.183 4.164 4.340 0.011 0.000 0.208 168 Q C 2.496 178.535 176.000 0.065 0.000 0.989 168 Q CA 2.060 57.904 55.803 0.069 0.000 0.872 168 Q CB -0.620 28.146 28.738 0.047 0.000 0.909 168 Q HN 0.453 nan 8.270 nan 0.000 0.420 169 G N -0.312 108.539 108.800 0.085 0.000 2.501 169 G HA2 -0.167 3.799 3.960 0.011 0.000 0.220 169 G HA3 -0.167 3.799 3.960 0.011 0.000 0.220 169 G C 0.348 175.301 174.900 0.089 0.000 1.114 169 G CA 0.430 45.587 45.100 0.094 0.000 0.757 169 G HN 0.292 nan 8.290 nan 0.000 0.559 170 M N 0.758 120.404 119.600 0.076 0.000 2.664 170 M HA 0.290 4.777 4.480 0.011 0.000 0.332 170 M C 0.548 176.865 176.300 0.030 0.000 1.354 170 M CA -0.360 54.972 55.300 0.054 0.000 1.399 170 M CB 1.410 34.024 32.600 0.022 0.000 1.224 170 M HN -0.179 nan 8.290 nan 0.000 0.479 171 K N 0.878 121.296 120.400 0.031 0.000 2.585 171 K HA -0.067 4.259 4.320 0.011 0.000 0.194 171 K C 1.272 177.878 176.600 0.009 0.000 1.037 171 K CA 1.010 57.308 56.287 0.018 0.000 0.964 171 K CB -0.049 32.463 32.500 0.019 0.000 0.787 171 K HN 0.382 nan 8.250 nan 0.000 0.488 172 K N -0.278 120.128 120.400 0.010 0.000 2.438 172 K HA 0.157 4.484 4.320 0.011 0.000 0.206 172 K C -0.523 176.078 176.600 0.001 0.000 1.081 172 K CA -0.288 56.002 56.287 0.005 0.000 1.053 172 K CB 0.476 32.981 32.500 0.009 0.000 0.908 172 K HN -0.049 nan 8.250 nan 0.000 0.556 173 L N 1.235 122.456 121.223 -0.004 0.000 2.628 173 L HA -0.059 4.287 4.340 0.011 0.000 0.274 173 L C 0.832 177.695 176.870 -0.012 0.000 1.209 173 L CA 0.830 55.661 54.840 -0.015 0.000 0.930 173 L CB 1.178 43.207 42.059 -0.050 0.000 1.183 173 L HN 0.011 nan 8.230 nan 0.000 0.492 174 S N 4.005 119.715 115.700 0.017 0.000 2.539 174 S HA 0.164 4.640 4.470 0.011 0.000 0.226 174 S C -0.223 174.422 174.600 0.075 0.000 1.054 174 S CA -0.171 58.048 58.200 0.031 0.000 0.910 174 S CB 0.075 63.301 63.200 0.043 0.000 0.818 174 S HN 0.659 nan 8.310 nan 0.000 0.490 175 Y N 0.774 121.037 120.300 -0.063 0.000 2.457 175 Y HA 0.701 5.257 4.550 0.011 0.000 0.343 175 Y C -1.279 174.565 175.900 -0.094 0.000 0.994 175 Y CA -1.129 56.941 58.100 -0.050 0.000 1.031 175 Y CB 1.429 39.885 38.460 -0.007 0.000 1.246 175 Y HN 0.184 nan 8.280 nan 0.000 0.449 176 I N 6.634 127.061 120.570 -0.239 0.000 2.692 176 I HA 0.557 4.734 4.170 0.011 0.000 0.293 176 I C -1.841 174.096 176.117 -0.299 0.000 1.200 176 I CA -0.865 60.318 61.300 -0.194 0.000 1.036 176 I CB 1.775 39.526 38.000 -0.414 0.000 1.258 176 I HN 0.829 nan 8.210 nan 0.000 0.421 177 R N 7.864 128.323 120.500 -0.068 0.000 2.514 177 R HA 0.655 5.002 4.340 0.011 0.000 0.296 177 R C -2.161 174.161 176.300 0.036 0.000 1.012 177 R CA -0.495 55.602 56.100 -0.005 0.000 0.897 177 R CB 1.474 31.865 30.300 0.151 0.000 1.184 177 R HN 0.644 nan 8.270 nan 0.000 0.440 178 I N 4.351 124.932 120.570 0.019 0.000 2.466 178 I HA 0.502 4.679 4.170 0.011 0.000 0.279 178 I C -0.600 175.553 176.117 0.059 0.000 1.033 178 I CA -0.574 60.755 61.300 0.048 0.000 1.123 178 I CB 1.825 39.848 38.000 0.039 0.000 1.237 178 I HN 0.721 nan 8.210 nan 0.000 0.460 179 A N 3.732 126.601 122.820 0.082 0.000 2.423 179 A HA 0.668 4.994 4.320 0.011 0.000 0.304 179 A C -0.297 177.323 177.584 0.059 0.000 1.104 179 A CA -0.460 51.627 52.037 0.084 0.000 0.757 179 A CB 0.927 19.994 19.000 0.112 0.000 1.313 179 A HN 0.743 nan 8.150 nan 0.000 0.423 180 D N 0.620 121.051 120.400 0.050 0.000 2.689 180 D HA -0.147 4.499 4.640 0.011 0.000 0.237 180 D C 0.569 176.872 176.300 0.004 0.000 1.148 180 D CA 1.852 55.867 54.000 0.024 0.000 0.656 180 D CB -1.544 39.267 40.800 0.019 0.000 1.050 180 D HN 1.033 nan 8.370 nan 0.000 0.426 181 T N -3.593 110.972 114.554 0.018 0.000 2.718 181 T HA 0.436 4.793 4.350 0.011 0.000 0.267 181 T C 0.832 175.546 174.700 0.024 0.000 0.957 181 T CA -0.670 61.440 62.100 0.015 0.000 1.025 181 T CB 1.359 70.243 68.868 0.026 0.000 1.355 181 T HN -0.146 nan 8.240 nan 0.000 0.572 182 N N 0.564 119.280 118.700 0.026 0.000 2.214 182 N HA 0.243 4.989 4.740 0.011 0.000 0.214 182 N C 0.549 176.077 175.510 0.031 0.000 1.132 182 N CA -0.221 52.845 53.050 0.027 0.000 0.856 182 N CB -0.321 38.179 38.487 0.022 0.000 1.020 182 N HN 0.746 nan 8.380 nan 0.000 0.509 183 I N -0.699 119.893 120.570 0.038 0.000 2.813 183 I HA 0.063 4.239 4.170 0.011 0.000 0.287 183 I C 1.121 177.258 176.117 0.033 0.000 1.196 183 I CA 0.200 61.524 61.300 0.040 0.000 1.421 183 I CB 0.750 38.780 38.000 0.050 0.000 1.365 183 I HN -0.120 nan 8.210 nan 0.000 0.591 184 T N -0.046 114.525 114.554 0.029 0.000 3.003 184 T HA 0.216 4.573 4.350 0.011 0.000 0.261 184 T C 0.584 175.295 174.700 0.020 0.000 1.003 184 T CA 0.400 62.514 62.100 0.023 0.000 0.917 184 T CB -0.245 68.635 68.868 0.020 0.000 1.084 184 T HN 0.922 nan 8.240 nan 0.000 0.522 185 T N -0.089 114.479 114.554 0.023 0.000 2.900 185 T HA 0.692 5.049 4.350 0.011 0.000 0.303 185 T C -0.475 174.239 174.700 0.024 0.000 1.142 185 T CA -0.994 61.117 62.100 0.019 0.000 1.007 185 T CB 1.275 70.153 68.868 0.017 0.000 1.156 185 T HN 0.222 nan 8.240 nan 0.000 0.490 186 I N 2.719 123.299 120.570 0.015 0.000 2.683 186 I HA 0.199 4.375 4.170 0.011 0.000 0.286 186 I C -2.009 174.128 176.117 0.034 0.000 1.175 186 I CA -1.710 59.599 61.300 0.015 0.000 1.429 186 I CB 0.301 38.299 38.000 -0.003 0.000 1.371 186 I HN 0.458 nan 8.210 nan 0.000 0.569 187 P HA -0.002 nan 4.420 nan 0.000 0.266 187 P C -0.755 176.591 177.300 0.076 0.000 1.195 187 P CA -0.082 63.078 63.100 0.099 0.000 0.768 187 P CB 0.403 32.225 31.700 0.204 0.000 0.838 188 Q N 1.298 121.137 119.800 0.064 0.000 2.260 188 Q HA 0.394 4.741 4.340 0.011 0.000 0.238 188 Q C 1.030 177.064 176.000 0.057 0.000 0.948 188 Q CA 0.183 56.013 55.803 0.045 0.000 0.895 188 Q CB 0.824 29.579 28.738 0.028 0.000 1.218 188 Q HN 0.811 nan 8.270 nan 0.000 0.470 189 G N 1.603 110.430 108.800 0.044 0.000 2.333 189 G HA2 -0.244 3.723 3.960 0.011 0.000 0.296 189 G HA3 -0.244 3.723 3.960 0.011 0.000 0.296 189 G C -0.306 174.641 174.900 0.077 0.000 1.059 189 G CA -0.012 45.116 45.100 0.047 0.000 1.050 189 G HN 0.388 nan 8.290 nan 0.000 0.508 190 L N 1.312 122.575 121.223 0.066 0.000 2.350 190 L HA 0.385 4.732 4.340 0.011 0.000 0.275 190 L C -1.196 175.693 176.870 0.031 0.000 1.099 190 L CA -2.142 52.738 54.840 0.066 0.000 0.808 190 L CB 0.975 43.040 42.059 0.010 0.000 1.149 190 L HN 0.060 nan 8.230 nan 0.000 0.442 191 P HA 0.020 nan 4.420 nan 0.000 0.264 191 P C -2.185 175.108 177.300 -0.012 0.000 1.193 191 P CA -1.134 61.972 63.100 0.010 0.000 0.763 191 P CB 0.222 31.926 31.700 0.006 0.000 0.810 192 P HA -0.112 nan 4.420 nan 0.000 0.234 192 P C 1.182 178.467 177.300 -0.024 0.000 1.167 192 P CA 0.947 64.038 63.100 -0.015 0.000 0.763 192 P CB -0.139 31.556 31.700 -0.008 0.000 0.835 193 S N -0.876 114.810 115.700 -0.024 0.000 2.489 193 S HA 0.002 4.478 4.470 0.011 0.000 0.228 193 S C 1.117 175.695 174.600 -0.036 0.000 0.995 193 S CA -0.173 58.010 58.200 -0.028 0.000 0.934 193 S CB -1.171 62.018 63.200 -0.019 0.000 0.771 193 S HN 0.076 nan 8.310 nan 0.000 0.522 194 L N 2.837 124.032 121.223 -0.047 0.000 2.615 194 L HA 0.010 4.356 4.340 0.011 0.000 0.284 194 L C 1.775 178.605 176.870 -0.066 0.000 1.237 194 L CA 0.675 55.475 54.840 -0.066 0.000 0.905 194 L CB 0.530 42.530 42.059 -0.097 0.000 1.149 194 L HN 0.517 nan 8.230 nan 0.000 0.499 195 T N -1.359 113.158 114.554 -0.061 0.000 2.969 195 T HA 0.204 4.560 4.350 0.011 0.000 0.250 195 T C 0.427 175.069 174.700 -0.095 0.000 1.021 195 T CA -0.249 61.817 62.100 -0.057 0.000 1.003 195 T CB 0.402 69.257 68.868 -0.022 0.000 1.040 195 T HN 0.569 nan 8.240 nan 0.000 0.492 196 E N 0.805 120.919 120.200 -0.143 0.000 2.263 196 E HA 0.565 4.921 4.350 0.011 0.000 0.268 196 E C -2.095 174.215 176.600 -0.483 0.000 0.884 196 E CA -0.884 55.331 56.400 -0.307 0.000 0.766 196 E CB 2.682 32.267 29.700 -0.192 0.000 1.196 196 E HN 0.100 nan 8.360 nan 0.000 0.416 197 L N 3.757 124.623 121.223 -0.596 0.000 2.345 197 L HA 0.325 4.671 4.340 0.011 0.000 0.274 197 L C -1.507 174.977 176.870 -0.643 0.000 0.999 197 L CA -0.443 54.092 54.840 -0.507 0.000 0.849 197 L CB 0.684 42.559 42.059 -0.306 0.000 1.220 197 L HN 0.540 nan 8.230 nan 0.000 0.422 198 H N 7.454 126.324 119.070 -0.332 0.000 2.551 198 H HA 0.465 5.027 4.556 0.011 0.000 0.321 198 H C -0.660 174.586 175.328 -0.136 0.000 1.028 198 H CA -0.576 55.334 56.048 -0.230 0.000 1.215 198 H CB 2.180 31.780 29.762 -0.269 0.000 1.414 198 H HN 0.436 nan 8.280 nan 0.000 0.480 199 L N 4.028 125.258 121.223 0.011 0.000 3.291 199 L HA 0.068 4.415 4.340 0.011 0.000 0.307 199 L C 0.425 177.335 176.870 0.066 0.000 1.303 199 L CA -0.439 54.415 54.840 0.024 0.000 0.949 199 L CB -0.275 41.780 42.059 -0.006 0.000 1.375 199 L HN 0.626 nan 8.230 nan 0.000 0.596 200 D N -0.531 119.932 120.400 0.105 0.000 2.399 200 D HA 0.235 4.881 4.640 0.011 0.000 0.241 200 D C 1.047 177.429 176.300 0.135 0.000 1.133 200 D CA 0.488 54.577 54.000 0.148 0.000 0.890 200 D CB 1.487 42.399 40.800 0.187 0.000 1.201 200 D HN 0.252 nan 8.370 nan 0.000 0.432 201 G N 1.702 110.613 108.800 0.184 0.000 2.221 201 G HA2 -0.249 3.717 3.960 0.011 0.000 0.265 201 G HA3 -0.249 3.717 3.960 0.011 0.000 0.265 201 G C 0.165 175.120 174.900 0.092 0.000 1.041 201 G CA 0.142 45.326 45.100 0.139 0.000 0.807 201 G HN 0.663 nan 8.290 nan 0.000 0.502 202 N N -0.390 118.362 118.700 0.088 0.000 2.948 202 N HA 0.480 5.227 4.740 0.011 0.000 0.323 202 N C 0.772 176.317 175.510 0.059 0.000 1.374 202 N CA -0.350 52.737 53.050 0.062 0.000 0.765 202 N CB 0.311 38.829 38.487 0.052 0.000 1.152 202 N HN 0.223 nan 8.380 nan 0.000 0.528 203 K N 0.517 120.944 120.400 0.045 0.000 2.972 203 K HA 0.443 4.769 4.320 0.011 0.000 0.209 203 K C -0.507 176.110 176.600 0.029 0.000 1.128 203 K CA -0.117 56.193 56.287 0.038 0.000 1.024 203 K CB 0.351 32.870 32.500 0.032 0.000 0.754 203 K HN 0.345 nan 8.250 nan 0.000 0.454 204 I N 1.688 122.275 120.570 0.029 0.000 2.588 204 I HA -0.070 4.107 4.170 0.011 0.000 0.283 204 I C 1.593 177.716 176.117 0.011 0.000 1.119 204 I CA 0.483 61.795 61.300 0.019 0.000 1.419 204 I CB 1.166 39.176 38.000 0.016 0.000 1.394 204 I HN 0.301 nan 8.210 nan 0.000 0.562 205 T N 1.809 116.367 114.554 0.006 0.000 2.990 205 T HA 0.176 4.532 4.350 0.011 0.000 0.249 205 T C 0.301 174.997 174.700 -0.006 0.000 1.039 205 T CA -0.155 61.946 62.100 0.000 0.000 1.036 205 T CB 0.208 69.077 68.868 0.002 0.000 0.994 205 T HN 0.692 nan 8.240 nan 0.000 0.489 206 K N 0.120 120.516 120.400 -0.006 0.000 2.556 206 K HA 0.678 5.004 4.320 0.011 0.000 0.274 206 K C -2.031 174.562 176.600 -0.011 0.000 0.966 206 K CA -1.080 55.200 56.287 -0.011 0.000 0.865 206 K CB 2.147 34.641 32.500 -0.010 0.000 1.444 206 K HN -0.109 nan 8.250 nan 0.000 0.433 207 V N 2.541 122.445 119.914 -0.016 0.000 2.313 207 V HA 0.174 4.301 4.120 0.011 0.000 0.278 207 V C -1.155 174.929 176.094 -0.016 0.000 1.017 207 V CA -0.592 61.697 62.300 -0.017 0.000 0.823 207 V CB 0.655 32.464 31.823 -0.024 0.000 1.010 207 V HN 0.923 nan 8.190 nan 0.000 0.443 208 D N 3.785 124.178 120.400 -0.011 0.000 2.210 208 D HA 0.519 5.165 4.640 0.011 0.000 0.249 208 D C 1.040 177.335 176.300 -0.009 0.000 1.062 208 D CA -0.218 53.777 54.000 -0.009 0.000 0.891 208 D CB 1.973 42.771 40.800 -0.005 0.000 1.186 208 D HN 0.401 nan 8.370 nan 0.000 0.432 209 A N 2.128 124.943 122.820 -0.008 0.000 2.019 209 A HA 0.015 4.342 4.320 0.011 0.000 0.219 209 A C 2.119 179.700 177.584 -0.005 0.000 1.164 209 A CA 1.637 53.670 52.037 -0.007 0.000 0.644 209 A CB -1.032 17.965 19.000 -0.006 0.000 0.805 209 A HN 0.714 nan 8.150 nan 0.000 0.449 210 A N 0.557 123.375 122.820 -0.003 0.000 1.877 210 A HA -0.124 4.203 4.320 0.011 0.000 0.216 210 A C 2.532 180.117 177.584 0.001 0.000 1.186 210 A CA 2.365 54.401 52.037 -0.000 0.000 0.620 210 A CB -1.076 17.924 19.000 0.001 0.000 0.822 210 A HN 1.050 nan 8.150 nan 0.000 0.443 211 S N -0.005 115.696 115.700 0.001 0.000 2.400 211 S HA -0.067 4.410 4.470 0.011 0.000 0.232 211 S C 1.526 176.123 174.600 -0.004 0.000 1.025 211 S CA 1.524 59.725 58.200 0.003 0.000 0.993 211 S CB -0.611 62.591 63.200 0.002 0.000 0.808 211 S HN 0.428 nan 8.310 nan 0.000 0.478 212 L N 0.772 121.989 121.223 -0.010 0.000 2.612 212 L HA 0.285 4.632 4.340 0.011 0.000 0.230 212 L C 1.057 177.922 176.870 -0.009 0.000 1.140 212 L CA -0.062 54.769 54.840 -0.015 0.000 0.896 212 L CB -0.224 41.824 42.059 -0.018 0.000 1.065 212 L HN 0.233 nan 8.230 nan 0.000 0.447 213 K N 0.978 121.375 120.400 -0.004 0.000 2.412 213 K HA 0.225 4.552 4.320 0.011 0.000 0.284 213 K C 1.085 177.684 176.600 -0.002 0.000 1.046 213 K CA 0.897 57.182 56.287 -0.002 0.000 0.999 213 K CB 0.421 32.920 32.500 -0.000 0.000 0.941 213 K HN 0.208 nan 8.250 nan 0.000 0.474 214 G N 3.452 112.251 108.800 -0.002 0.000 2.194 214 G HA2 -0.238 3.728 3.960 0.011 0.000 0.236 214 G HA3 -0.238 3.728 3.960 0.011 0.000 0.236 214 G C 0.216 175.114 174.900 -0.003 0.000 0.987 214 G CA 0.040 45.140 45.100 -0.001 0.000 0.635 214 G HN 0.596 nan 8.290 nan 0.000 0.520 215 L N 2.098 123.317 121.223 -0.006 0.000 2.511 215 L HA 0.204 4.551 4.340 0.011 0.000 0.239 215 L C 1.792 178.664 176.870 0.004 0.000 1.400 215 L CA 0.015 54.847 54.840 -0.012 0.000 1.226 215 L CB -0.208 41.836 42.059 -0.026 0.000 1.475 215 L HN 0.307 nan 8.230 nan 0.000 0.428 216 N N 1.127 119.837 118.700 0.016 0.000 2.520 216 N HA -0.134 4.612 4.740 0.011 0.000 0.185 216 N C 0.928 176.480 175.510 0.070 0.000 1.068 216 N CA 0.813 53.903 53.050 0.067 0.000 0.911 216 N CB 0.358 38.878 38.487 0.055 0.000 0.961 216 N HN 0.539 nan 8.380 nan 0.000 0.446 217 N N 0.437 119.130 118.700 -0.012 0.000 2.220 217 N HA 0.020 4.766 4.740 0.011 0.000 0.195 217 N C -0.145 175.337 175.510 -0.046 0.000 1.123 217 N CA -0.258 52.754 53.050 -0.064 0.000 0.874 217 N CB 0.556 38.998 38.487 -0.075 0.000 0.995 217 N HN 0.145 nan 8.380 nan 0.000 0.498 218 L N 1.590 122.796 121.223 -0.029 0.000 2.584 218 L HA 0.004 4.351 4.340 0.011 0.000 0.272 218 L C 1.148 178.001 176.870 -0.028 0.000 1.195 218 L CA 0.144 54.955 54.840 -0.047 0.000 0.920 218 L CB 0.605 42.630 42.059 -0.057 0.000 1.173 218 L HN 0.063 nan 8.230 nan 0.000 0.489 219 A N 5.117 127.910 122.820 -0.045 0.000 2.055 219 A HA 0.248 4.575 4.320 0.011 0.000 0.205 219 A C 0.622 178.180 177.584 -0.043 0.000 1.235 219 A CA 0.312 52.338 52.037 -0.018 0.000 0.822 219 A CB 0.166 19.161 19.000 -0.008 0.000 0.903 219 A HN 0.629 nan 8.150 nan 0.000 0.473 220 K N -0.405 119.932 120.400 -0.106 0.000 2.378 220 K HA 0.615 4.941 4.320 0.011 0.000 0.252 220 K C -1.946 174.486 176.600 -0.279 0.000 0.931 220 K CA -0.582 55.605 56.287 -0.166 0.000 0.794 220 K CB 2.464 34.872 32.500 -0.154 0.000 1.181 220 K HN 0.132 nan 8.250 nan 0.000 0.425 221 L N 1.391 122.465 121.223 -0.249 0.000 2.415 221 L HA 0.499 4.845 4.340 0.011 0.000 0.268 221 L C -0.809 175.935 176.870 -0.211 0.000 0.984 221 L CA 0.007 54.697 54.840 -0.250 0.000 0.853 221 L CB 1.657 43.628 42.059 -0.146 0.000 1.215 221 L HN 0.713 nan 8.230 nan 0.000 0.419 222 G N 5.180 113.827 108.800 -0.255 0.000 2.377 222 G HA2 0.548 4.514 3.960 0.011 0.000 0.316 222 G HA3 0.548 4.514 3.960 0.011 0.000 0.316 222 G C -0.196 174.704 174.900 0.000 0.000 1.115 222 G CA -0.308 44.751 45.100 -0.068 0.000 0.952 222 G HN 0.640 nan 8.290 nan 0.000 0.441 223 L N 2.665 123.913 121.223 0.042 0.000 3.267 223 L HA 0.190 4.536 4.340 0.011 0.000 0.289 223 L C 1.355 178.258 176.870 0.055 0.000 1.260 223 L CA -0.332 54.528 54.840 0.034 0.000 1.034 223 L CB 0.454 42.513 42.059 -0.001 0.000 1.413 223 L HN 0.606 nan 8.230 nan 0.000 0.594 224 S N -0.643 115.123 115.700 0.110 0.000 2.584 224 S HA 0.249 4.725 4.470 0.011 0.000 0.270 224 S C 0.416 175.120 174.600 0.174 0.000 1.346 224 S CA -0.176 58.071 58.200 0.078 0.000 1.018 224 S CB 0.221 63.532 63.200 0.184 0.000 0.899 224 S HN 0.250 nan 8.310 nan 0.000 0.542 225 F N 0.331 120.287 119.950 0.010 0.000 3.039 225 F HA -0.176 4.357 4.527 0.011 0.000 0.287 225 F C 0.517 176.324 175.800 0.012 0.000 0.956 225 F CA 0.721 58.728 58.000 0.012 0.000 0.971 225 F CB -2.087 36.931 39.000 0.029 0.000 0.943 225 F HN 0.684 nan 8.300 nan 0.000 0.766 226 N N -1.117 117.635 118.700 0.086 0.000 3.255 226 N HA 0.504 5.251 4.740 0.011 0.000 0.359 226 N C 0.378 175.905 175.510 0.027 0.000 1.463 226 N CA -0.246 52.843 53.050 0.065 0.000 0.695 226 N CB 1.428 39.940 38.487 0.040 0.000 1.581 226 N HN -0.091 nan 8.380 nan 0.000 0.622 227 S N 0.261 115.971 115.700 0.016 0.000 2.711 227 S HA 0.405 4.881 4.470 0.011 0.000 0.247 227 S C 0.351 174.945 174.600 -0.010 0.000 1.079 227 S CA -0.380 57.822 58.200 0.003 0.000 1.050 227 S CB -0.186 63.022 63.200 0.013 0.000 0.885 227 S HN 0.314 nan 8.310 nan 0.000 0.498 228 I N 2.787 123.346 120.570 -0.018 0.000 2.668 228 I HA -0.015 4.161 4.170 0.011 0.000 0.285 228 I C 1.314 177.412 176.117 -0.031 0.000 1.168 228 I CA 0.176 61.462 61.300 -0.024 0.000 1.424 228 I CB 0.771 38.754 38.000 -0.029 0.000 1.377 228 I HN 0.322 nan 8.210 nan 0.000 0.560 229 S N 3.779 119.463 115.700 -0.026 0.000 2.526 229 S HA 0.568 5.044 4.470 0.011 0.000 0.220 229 S C 0.343 174.925 174.600 -0.031 0.000 1.017 229 S CA -0.001 58.182 58.200 -0.028 0.000 0.930 229 S CB 0.741 63.928 63.200 -0.021 0.000 0.856 229 S HN 0.777 nan 8.310 nan 0.000 0.497 230 A N 0.488 123.290 122.820 -0.030 0.000 2.604 230 A HA 0.692 5.018 4.320 0.011 0.000 0.295 230 A C -1.616 175.949 177.584 -0.032 0.000 1.067 230 A CA -0.631 51.387 52.037 -0.032 0.000 0.683 230 A CB 1.450 20.434 19.000 -0.027 0.000 1.281 230 A HN 0.422 nan 8.150 nan 0.000 0.407 231 V N 2.837 122.729 119.914 -0.036 0.000 2.380 231 V HA 0.299 4.425 4.120 0.011 0.000 0.286 231 V C -0.822 175.253 176.094 -0.033 0.000 1.015 231 V CA -0.837 61.442 62.300 -0.036 0.000 0.834 231 V CB 1.328 33.124 31.823 -0.045 0.000 1.009 231 V HN 0.906 nan 8.190 nan 0.000 0.428 232 D N 3.344 123.729 120.400 -0.025 0.000 2.478 232 D HA 0.015 4.661 4.640 0.011 0.000 0.234 232 D C 0.317 176.604 176.300 -0.022 0.000 1.154 232 D CA 0.414 54.401 54.000 -0.022 0.000 0.874 232 D CB 0.550 41.340 40.800 -0.016 0.000 1.198 232 D HN 0.413 nan 8.370 nan 0.000 0.455 233 N N 0.355 119.042 118.700 -0.021 0.000 2.518 233 N HA 0.308 5.055 4.740 0.011 0.000 0.266 233 N C 1.451 176.954 175.510 -0.012 0.000 1.196 233 N CA 0.587 53.626 53.050 -0.019 0.000 0.947 233 N CB 1.164 39.639 38.487 -0.019 0.000 1.098 233 N HN 0.635 nan 8.380 nan 0.000 0.450 234 G N 0.065 108.861 108.800 -0.006 0.000 2.217 234 G HA2 -0.323 3.644 3.960 0.011 0.000 0.246 234 G HA3 -0.323 3.644 3.960 0.011 0.000 0.246 234 G C 1.243 176.145 174.900 0.002 0.000 0.990 234 G CA 0.523 45.623 45.100 -0.001 0.000 0.627 234 G HN 0.496 nan 8.290 nan 0.000 0.522 235 S N 0.058 115.756 115.700 -0.003 0.000 2.344 235 S HA -0.010 4.467 4.470 0.011 0.000 0.217 235 S C 2.244 176.847 174.600 0.006 0.000 1.033 235 S CA 1.654 59.851 58.200 -0.005 0.000 1.017 235 S CB -0.245 62.945 63.200 -0.017 0.000 0.941 235 S HN 0.311 nan 8.310 nan 0.000 0.430 236 L N 1.541 122.770 121.223 0.011 0.000 2.265 236 L HA 0.055 4.401 4.340 0.011 0.000 0.215 236 L C 2.379 179.335 176.870 0.143 0.000 1.117 236 L CA 1.152 56.016 54.840 0.039 0.000 0.782 236 L CB -1.149 40.903 42.059 -0.011 0.000 0.914 236 L HN 0.308 nan 8.230 nan 0.000 0.441 237 A N -0.842 122.034 122.820 0.093 0.000 2.121 237 A HA -0.118 4.209 4.320 0.011 0.000 0.218 237 A C 1.960 179.554 177.584 0.016 0.000 1.154 237 A CA 1.094 53.167 52.037 0.060 0.000 0.679 237 A CB -0.449 18.564 19.000 0.021 0.000 0.795 237 A HN 0.449 nan 8.150 nan 0.000 0.458 238 N N 0.016 118.728 118.700 0.020 0.000 2.463 238 N HA -0.036 4.710 4.740 0.011 0.000 0.181 238 N C 0.322 175.837 175.510 0.008 0.000 1.078 238 N CA 1.357 54.410 53.050 0.004 0.000 0.902 238 N CB 0.107 38.594 38.487 0.001 0.000 0.970 238 N HN 0.578 nan 8.380 nan 0.000 0.451 239 T N -1.427 113.151 114.554 0.039 0.000 3.444 239 T HA 0.261 4.618 4.350 0.011 0.000 0.265 239 T C -1.943 172.832 174.700 0.125 0.000 1.537 239 T CA -1.565 60.568 62.100 0.055 0.000 1.530 239 T CB 1.564 70.457 68.868 0.042 0.000 0.958 239 T HN -0.083 nan 8.240 nan 0.000 0.684 240 P HA -0.146 nan 4.420 nan 0.000 0.221 240 P C 0.419 177.383 177.300 -0.560 0.000 1.145 240 P CA 1.249 64.123 63.100 -0.377 0.000 0.795 240 P CB -0.097 31.308 31.700 -0.490 0.000 0.775 241 H N -1.721 117.250 119.070 -0.166 0.000 2.592 241 H HA 0.253 4.816 4.556 0.011 0.000 0.279 241 H C 0.579 175.890 175.328 -0.029 0.000 1.089 241 H CA -0.808 55.026 56.048 -0.357 0.000 1.150 241 H CB -0.245 29.208 29.762 -0.514 0.000 1.575 241 H HN 0.010 nan 8.280 nan 0.000 0.547 242 L N 1.674 123.017 121.223 0.200 0.000 2.559 242 L HA 0.010 4.356 4.340 0.011 0.000 0.274 242 L C 1.411 178.363 176.870 0.136 0.000 1.205 242 L CA 0.641 55.548 54.840 0.112 0.000 0.907 242 L CB 0.540 42.612 42.059 0.022 0.000 1.153 242 L HN 0.224 nan 8.230 nan 0.000 0.490 243 R N 2.551 123.101 120.500 0.083 0.000 2.221 243 R HA 0.261 4.608 4.340 0.011 0.000 0.195 243 R C -0.348 175.976 176.300 0.038 0.000 0.956 243 R CA 0.175 56.329 56.100 0.091 0.000 1.064 243 R CB 0.464 30.822 30.300 0.098 0.000 1.049 243 R HN 0.762 nan 8.270 nan 0.000 0.534 244 E N 1.176 121.379 120.200 0.005 0.000 2.218 244 E HA 0.228 4.584 4.350 0.011 0.000 0.263 244 E C -1.815 174.781 176.600 -0.007 0.000 0.879 244 E CA -0.760 55.639 56.400 -0.002 0.000 0.762 244 E CB 2.401 32.099 29.700 -0.004 0.000 1.166 244 E HN -0.056 nan 8.360 nan 0.000 0.415 245 L N 3.554 124.799 121.223 0.037 0.000 2.372 245 L HA 0.298 4.645 4.340 0.011 0.000 0.273 245 L C -1.362 175.607 176.870 0.165 0.000 0.989 245 L CA -0.344 54.525 54.840 0.048 0.000 0.841 245 L CB 0.820 42.874 42.059 -0.008 0.000 1.225 245 L HN 0.568 nan 8.230 nan 0.000 0.414 246 H N 6.673 125.720 119.070 -0.037 0.000 2.581 246 H HA 0.398 4.961 4.556 0.011 0.000 0.308 246 H C -0.048 175.282 175.328 0.003 0.000 1.040 246 H CA -0.490 55.586 56.048 0.046 0.000 1.231 246 H CB 1.657 31.498 29.762 0.132 0.000 1.396 246 H HN 0.602 nan 8.280 nan 0.000 0.467 247 L N 3.348 124.606 121.223 0.058 0.000 3.229 247 L HA 0.063 4.410 4.340 0.011 0.000 0.286 247 L C 0.307 177.077 176.870 -0.167 0.000 1.239 247 L CA -0.411 54.405 54.840 -0.039 0.000 1.035 247 L CB 0.057 42.092 42.059 -0.041 0.000 1.408 247 L HN 0.605 nan 8.230 nan 0.000 0.593 248 N N -1.119 117.411 118.700 -0.283 0.000 2.381 248 N HA -0.025 4.722 4.740 0.011 0.000 0.241 248 N C 0.143 175.297 175.510 -0.594 0.000 1.279 248 N CA -0.169 52.512 53.050 -0.616 0.000 0.896 248 N CB 0.110 37.841 38.487 -1.260 0.000 1.118 248 N HN 0.052 nan 8.380 nan 0.000 0.438 249 N N -0.226 118.105 118.700 -0.616 0.000 2.727 249 N HA -0.186 4.561 4.740 0.011 0.000 0.251 249 N C -1.200 174.086 175.510 -0.375 0.000 1.040 249 N CA 0.543 53.227 53.050 -0.609 0.000 0.712 249 N CB -1.094 36.573 38.487 -1.367 0.000 0.912 249 N HN 0.708 nan 8.380 nan 0.000 0.545 250 N N 0.254 118.809 118.700 -0.241 0.000 3.455 250 N HA 0.341 5.087 4.740 0.011 0.000 0.358 250 N C -0.016 175.435 175.510 -0.098 0.000 1.580 250 N CA -0.426 52.542 53.050 -0.137 0.000 0.692 250 N CB 0.792 39.210 38.487 -0.116 0.000 1.978 250 N HN 0.024 nan 8.380 nan 0.000 0.651 251 K N 1.067 121.426 120.400 -0.068 0.000 3.167 251 K HA 0.427 4.753 4.320 0.011 0.000 0.208 251 K C -0.648 175.922 176.600 -0.050 0.000 1.159 251 K CA -0.121 56.135 56.287 -0.052 0.000 1.018 251 K CB 0.231 32.712 32.500 -0.033 0.000 0.927 251 K HN 0.279 nan 8.250 nan 0.000 0.476 252 L N 1.503 122.689 121.223 -0.062 0.000 2.380 252 L HA 0.088 4.434 4.340 0.011 0.000 0.273 252 L C 1.570 178.410 176.870 -0.050 0.000 1.138 252 L CA -0.358 54.448 54.840 -0.056 0.000 0.832 252 L CB 1.036 43.056 42.059 -0.065 0.000 1.124 252 L HN 0.137 nan 8.230 nan 0.000 0.454 253 V N -0.072 119.816 119.914 -0.044 0.000 3.650 253 V HA 0.192 4.318 4.120 0.011 0.000 0.271 253 V C 0.296 176.365 176.094 -0.042 0.000 1.281 253 V CA 0.362 62.639 62.300 -0.039 0.000 1.120 253 V CB -0.856 30.947 31.823 -0.033 0.000 0.856 253 V HN 0.930 nan 8.190 nan 0.000 0.443 254 K N 0.055 120.427 120.400 -0.047 0.000 2.625 254 K HA 0.565 4.891 4.320 0.011 0.000 0.284 254 K C -0.775 175.785 176.600 -0.066 0.000 0.984 254 K CA -0.389 55.867 56.287 -0.051 0.000 0.865 254 K CB 2.003 34.471 32.500 -0.054 0.000 1.468 254 K HN 0.300 nan 8.250 nan 0.000 0.407 255 V N -0.615 119.249 119.914 -0.082 0.000 2.788 255 V HA 0.247 4.373 4.120 0.011 0.000 0.307 255 V C -1.937 174.062 176.094 -0.157 0.000 1.069 255 V CA -0.827 61.390 62.300 -0.138 0.000 1.173 255 V CB -0.462 31.190 31.823 -0.285 0.000 0.925 255 V HN 0.797 nan 8.190 nan 0.000 0.492 256 P HA 0.235 nan 4.420 nan 0.000 0.269 256 P C 0.320 177.536 177.300 -0.140 0.000 1.209 256 P CA 0.380 63.410 63.100 -0.118 0.000 0.776 256 P CB 0.609 32.252 31.700 -0.095 0.000 0.876 257 G N -0.146 108.596 108.800 -0.098 0.000 2.537 257 G HA2 0.431 4.397 3.960 0.011 0.000 0.273 257 G HA3 0.431 4.397 3.960 0.011 0.000 0.273 257 G C 0.810 175.674 174.900 -0.059 0.000 1.189 257 G CA -0.111 44.938 45.100 -0.086 0.000 0.881 257 G HN 0.841 nan 8.290 nan 0.000 0.535 258 G N -0.505 108.272 108.800 -0.038 0.000 2.175 258 G HA2 -0.269 3.697 3.960 0.011 0.000 0.244 258 G HA3 -0.269 3.697 3.960 0.011 0.000 0.244 258 G C 1.259 176.186 174.900 0.046 0.000 0.982 258 G CA 0.511 45.618 45.100 0.012 0.000 0.641 258 G HN 0.598 nan 8.290 nan 0.000 0.527 259 L N 0.146 121.364 121.223 -0.009 0.000 2.093 259 L HA 0.101 4.447 4.340 0.011 0.000 0.208 259 L C 3.256 180.220 176.870 0.156 0.000 1.085 259 L CA 1.775 56.648 54.840 0.054 0.000 0.755 259 L CB -0.582 41.442 42.059 -0.058 0.000 0.904 259 L HN 0.416 nan 8.230 nan 0.000 0.435 260 A N -0.396 122.483 122.820 0.098 0.000 1.930 260 A HA -0.193 4.134 4.320 0.011 0.000 0.217 260 A C 1.774 179.418 177.584 0.101 0.000 1.175 260 A CA 1.757 53.867 52.037 0.122 0.000 0.627 260 A CB -0.314 18.727 19.000 0.068 0.000 0.815 260 A HN 0.356 nan 8.150 nan 0.000 0.443 261 D N -1.453 118.994 120.400 0.078 0.000 2.339 261 D HA 0.020 4.666 4.640 0.011 0.000 0.217 261 D C 0.295 176.630 176.300 0.057 0.000 1.050 261 D CA 0.057 54.088 54.000 0.052 0.000 0.856 261 D CB -0.221 40.594 40.800 0.026 0.000 0.922 261 D HN 0.525 nan 8.370 nan 0.000 0.518 262 H N 1.348 120.427 119.070 0.014 0.000 2.683 262 H HA 0.084 4.646 4.556 0.011 0.000 0.339 262 H C 0.533 175.861 175.328 -0.001 0.000 1.081 262 H CA 0.400 56.457 56.048 0.015 0.000 1.432 262 H CB 1.427 31.205 29.762 0.027 0.000 1.462 262 H HN -0.306 nan 8.280 nan 0.000 0.557 263 K N 3.366 123.662 120.400 -0.173 0.000 2.352 263 K HA 0.040 4.366 4.320 0.011 0.000 0.194 263 K C 0.655 177.153 176.600 -0.170 0.000 1.038 263 K CA 0.563 56.768 56.287 -0.137 0.000 1.023 263 K CB 0.440 32.819 32.500 -0.202 0.000 0.840 263 K HN 0.515 nan 8.250 nan 0.000 0.519 264 Y N -0.682 119.654 120.300 0.059 0.000 2.444 264 Y HA 0.290 4.846 4.550 0.011 0.000 0.252 264 Y C 0.363 176.353 175.900 0.150 0.000 1.091 264 Y CA -1.322 56.854 58.100 0.126 0.000 1.276 264 Y CB 0.256 38.793 38.460 0.129 0.000 1.170 264 Y HN -0.139 nan 8.280 nan 0.000 0.517 265 I N 1.521 122.300 120.570 0.349 0.000 2.741 265 I HA -0.149 4.028 4.170 0.011 0.000 0.288 265 I C 0.758 176.857 176.117 -0.031 0.000 1.192 265 I CA 1.100 62.424 61.300 0.041 0.000 1.426 265 I CB 0.602 38.514 38.000 -0.148 0.000 1.367 265 I HN 0.333 nan 8.210 nan 0.000 0.563 266 Q N 4.365 124.190 119.800 0.042 0.000 2.313 266 Q HA 0.307 4.653 4.340 0.011 0.000 0.263 266 Q C -0.763 175.351 176.000 0.190 0.000 0.820 266 Q CA 0.056 55.893 55.803 0.057 0.000 0.974 266 Q CB 1.136 29.900 28.738 0.044 0.000 1.156 266 Q HN 0.492 nan 8.270 nan 0.000 0.517 267 V N 1.775 121.757 119.914 0.113 0.000 2.407 267 V HA 0.362 4.489 4.120 0.011 0.000 0.291 267 V C -0.759 175.314 176.094 -0.034 0.000 1.018 267 V CA -0.574 61.726 62.300 0.001 0.000 0.842 267 V CB 1.919 33.657 31.823 -0.142 0.000 0.996 267 V HN -0.134 nan 8.190 nan 0.000 0.426 268 V N 5.817 125.745 119.914 0.024 0.000 2.398 268 V HA 0.409 4.536 4.120 0.011 0.000 0.282 268 V C -0.844 175.340 176.094 0.151 0.000 1.014 268 V CA -0.613 61.732 62.300 0.075 0.000 0.838 268 V CB 1.222 33.170 31.823 0.208 0.000 1.018 268 V HN 0.749 nan 8.190 nan 0.000 0.432 269 Y N 5.344 125.633 120.300 -0.017 0.000 2.350 269 Y HA 0.459 5.015 4.550 0.011 0.000 0.340 269 Y C 0.772 176.596 175.900 -0.126 0.000 1.006 269 Y CA -0.760 57.295 58.100 -0.075 0.000 1.166 269 Y CB 1.485 39.814 38.460 -0.218 0.000 1.168 269 Y HN 0.518 nan 8.280 nan 0.000 0.502 270 L N 3.933 125.174 121.223 0.031 0.000 3.333 270 L HA 0.093 4.440 4.340 0.011 0.000 0.299 270 L C 0.412 177.130 176.870 -0.253 0.000 1.256 270 L CA -0.412 54.365 54.840 -0.104 0.000 1.037 270 L CB -0.002 42.063 42.059 0.010 0.000 1.423 270 L HN 0.685 nan 8.230 nan 0.000 0.605 271 H N -0.666 118.134 119.070 -0.451 0.000 2.757 271 H HA 0.101 4.663 4.556 0.011 0.000 0.370 271 H C -0.152 174.915 175.328 -0.434 0.000 1.172 271 H CA -0.178 55.437 56.048 -0.721 0.000 1.426 271 H CB 0.317 29.100 29.762 -1.633 0.000 1.438 271 H HN 0.115 nan 8.280 nan 0.000 0.612 272 N N 1.608 120.155 118.700 -0.254 0.000 2.708 272 N HA -0.187 4.560 4.740 0.011 0.000 0.255 272 N C -0.779 174.614 175.510 -0.194 0.000 1.046 272 N CA 0.599 53.543 53.050 -0.178 0.000 0.715 272 N CB -0.699 37.676 38.487 -0.186 0.000 0.895 272 N HN 0.690 nan 8.380 nan 0.000 0.545 273 N N 0.257 118.870 118.700 -0.146 0.000 3.379 273 N HA 0.287 5.034 4.740 0.011 0.000 0.350 273 N C -0.006 175.459 175.510 -0.075 0.000 1.553 273 N CA -0.449 52.531 53.050 -0.118 0.000 0.712 273 N CB 0.479 38.892 38.487 -0.123 0.000 1.880 273 N HN 0.183 nan 8.380 nan 0.000 0.648 274 N N 0.363 119.026 118.700 -0.062 0.000 2.553 274 N HA 0.356 5.103 4.740 0.011 0.000 0.298 274 N C -1.253 174.231 175.510 -0.043 0.000 1.596 274 N CA -0.128 52.895 53.050 -0.045 0.000 0.910 274 N CB -0.154 38.311 38.487 -0.037 0.000 1.336 274 N HN 0.399 nan 8.380 nan 0.000 0.497 275 I N 0.882 121.424 120.570 -0.047 0.000 2.494 275 I HA -0.002 4.175 4.170 0.011 0.000 0.289 275 I C 1.293 177.382 176.117 -0.046 0.000 1.106 275 I CA -0.061 61.214 61.300 -0.042 0.000 1.369 275 I CB 0.804 38.786 38.000 -0.030 0.000 1.410 275 I HN 0.198 nan 8.210 nan 0.000 0.523 276 S N 4.656 120.329 115.700 -0.045 0.000 2.343 276 S HA 0.001 4.477 4.470 0.011 0.000 0.219 276 S C 0.774 175.334 174.600 -0.067 0.000 1.033 276 S CA 1.296 59.465 58.200 -0.051 0.000 1.014 276 S CB 0.038 63.214 63.200 -0.041 0.000 0.915 276 S HN 0.827 nan 8.310 nan 0.000 0.435 277 A N -0.187 122.598 122.820 -0.057 0.000 2.564 277 A HA 0.789 5.115 4.320 0.011 0.000 0.288 277 A C -1.575 175.983 177.584 -0.042 0.000 1.164 277 A CA -0.720 51.278 52.037 -0.065 0.000 0.712 277 A CB 0.957 19.920 19.000 -0.062 0.000 1.303 277 A HN 0.239 nan 8.150 nan 0.000 0.418 278 I N 1.430 121.975 120.570 -0.042 0.000 2.439 278 I HA 0.445 4.621 4.170 0.011 0.000 0.283 278 I C 0.906 177.000 176.117 -0.038 0.000 1.023 278 I CA -0.585 60.710 61.300 -0.009 0.000 1.100 278 I CB 1.666 39.685 38.000 0.032 0.000 1.238 278 I HN 0.821 nan 8.210 nan 0.000 0.445 279 G N 2.563 111.341 108.800 -0.037 0.000 2.664 279 G HA2 0.054 4.020 3.960 0.011 0.000 0.242 279 G HA3 0.054 4.020 3.960 0.011 0.000 0.242 279 G C 0.890 175.755 174.900 -0.058 0.000 1.225 279 G CA -0.128 44.942 45.100 -0.049 0.000 0.849 279 G HN 0.614 nan 8.290 nan 0.000 0.581 280 S N 0.024 115.686 115.700 -0.062 0.000 2.402 280 S HA -0.078 4.398 4.470 0.011 0.000 0.229 280 S C 1.296 175.863 174.600 -0.055 0.000 1.021 280 S CA 1.067 59.222 58.200 -0.075 0.000 0.974 280 S CB -0.199 62.964 63.200 -0.062 0.000 0.800 280 S HN 0.533 nan 8.310 nan 0.000 0.484 281 N N 1.533 120.212 118.700 -0.035 0.000 2.535 281 N HA 0.230 4.977 4.740 0.011 0.000 0.294 281 N C -0.641 174.857 175.510 -0.020 0.000 1.408 281 N CA -0.110 52.933 53.050 -0.012 0.000 0.927 281 N CB 0.761 39.237 38.487 -0.017 0.000 1.276 281 N HN 0.259 nan 8.380 nan 0.000 0.505 282 D N -0.651 119.732 120.400 -0.028 0.000 2.249 282 D HA 0.084 4.731 4.640 0.011 0.000 0.205 282 D C 0.778 176.852 176.300 -0.377 0.000 0.962 282 D CA 0.904 54.790 54.000 -0.190 0.000 0.860 282 D CB 0.274 40.954 40.800 -0.200 0.000 0.955 282 D HN 0.243 nan 8.370 nan 0.000 0.505 283 F N -0.872 119.076 119.950 -0.003 0.000 2.640 283 F HA 0.238 4.771 4.527 0.011 0.000 0.285 283 F C 0.732 176.684 175.800 0.253 0.000 1.031 283 F CA -0.245 57.809 58.000 0.089 0.000 1.240 283 F CB 0.477 39.444 39.000 -0.055 0.000 1.011 283 F HN -0.217 nan 8.300 nan 0.000 0.656 284 c N 2.992 121.796 118.600 0.339 0.000 2.411 284 c HA 0.546 5.123 4.570 0.011 0.000 0.330 284 c C -2.075 172.094 174.090 0.131 0.000 1.224 284 c CA -1.637 54.852 56.329 0.267 0.000 1.770 284 c CB 1.625 44.273 42.510 0.230 0.000 2.297 284 c HN 0.022 nan 8.230 nan 0.000 0.507 285 P HA 0.256 nan 4.420 nan 0.000 0.276 285 P C -2.276 175.019 177.300 -0.008 0.000 1.252 285 P CA -0.844 62.282 63.100 0.044 0.000 0.802 285 P CB 0.349 32.079 31.700 0.049 0.000 1.035 286 P HA -0.160 nan 4.420 nan 0.000 0.209 286 P C 0.866 178.085 177.300 -0.135 0.000 1.167 286 P CA 1.770 64.828 63.100 -0.070 0.000 0.941 286 P CB -0.571 31.101 31.700 -0.048 0.000 0.787 287 G N -2.529 106.209 108.800 -0.105 0.000 2.425 287 G HA2 0.341 4.308 3.960 0.011 0.000 0.302 287 G HA3 0.341 4.308 3.960 0.011 0.000 0.302 287 G C -1.159 173.682 174.900 -0.097 0.000 1.159 287 G CA -0.418 44.593 45.100 -0.148 0.000 0.865 287 G HN -0.014 nan 8.290 nan 0.000 0.515 288 Y N 0.722 121.058 120.300 0.060 0.000 2.721 288 Y HA 0.039 4.595 4.550 0.011 0.000 0.329 288 Y C 1.018 176.949 175.900 0.050 0.000 1.211 288 Y CA -0.027 58.119 58.100 0.077 0.000 1.512 288 Y CB 0.426 38.943 38.460 0.095 0.000 1.249 288 Y HN 0.382 nan 8.280 nan 0.000 0.549 289 N N 2.065 120.885 118.700 0.201 0.000 2.501 289 N HA 0.043 4.789 4.740 0.011 0.000 0.245 289 N C 0.804 176.357 175.510 0.072 0.000 0.974 289 N CA 0.025 53.137 53.050 0.102 0.000 0.941 289 N CB 1.031 39.556 38.487 0.062 0.000 1.122 289 N HN 0.781 nan 8.380 nan 0.000 0.507 290 T N 0.891 115.472 114.554 0.046 0.000 2.897 290 T HA -0.091 4.265 4.350 0.011 0.000 0.271 290 T C 1.181 175.861 174.700 -0.034 0.000 1.084 290 T CA 1.170 63.270 62.100 0.001 0.000 1.123 290 T CB 0.048 68.911 68.868 -0.008 0.000 0.865 290 T HN 0.442 nan 8.240 nan 0.000 0.496 291 K N 0.589 120.967 120.400 -0.037 0.000 2.365 291 K HA 0.167 4.493 4.320 0.011 0.000 0.197 291 K C 1.072 177.592 176.600 -0.133 0.000 1.042 291 K CA 0.195 56.435 56.287 -0.080 0.000 0.987 291 K CB 0.169 32.633 32.500 -0.061 0.000 0.779 291 K HN 0.338 nan 8.250 nan 0.000 0.484 292 K N 1.821 122.166 120.400 -0.091 0.000 2.297 292 K HA 0.234 4.561 4.320 0.011 0.000 0.286 292 K C -0.621 175.894 176.600 -0.141 0.000 1.053 292 K CA -0.339 55.879 56.287 -0.116 0.000 0.940 292 K CB 0.957 33.433 32.500 -0.039 0.000 1.019 292 K HN -0.020 nan 8.250 nan 0.000 0.475 293 A N 3.086 125.779 122.820 -0.212 0.000 2.445 293 A HA 0.072 4.398 4.320 0.011 0.000 0.242 293 A C 0.092 177.571 177.584 -0.174 0.000 1.075 293 A CA -0.030 51.896 52.037 -0.184 0.000 0.777 293 A CB 0.592 19.480 19.000 -0.186 0.000 1.013 293 A HN 0.747 nan 8.150 nan 0.000 0.493 294 S N 0.484 116.127 115.700 -0.094 0.000 2.565 294 S HA 0.427 4.903 4.470 0.011 0.000 0.276 294 S C -0.553 174.023 174.600 -0.040 0.000 1.326 294 S CA -0.324 57.862 58.200 -0.024 0.000 1.045 294 S CB -0.151 63.087 63.200 0.063 0.000 0.918 294 S HN 0.374 nan 8.310 nan 0.000 0.505 295 Y N 2.554 122.923 120.300 0.114 0.000 2.442 295 Y HA 0.147 4.703 4.550 0.011 0.000 0.330 295 Y C 1.731 177.667 175.900 0.059 0.000 1.129 295 Y CA 0.342 58.496 58.100 0.089 0.000 1.365 295 Y CB 0.952 39.468 38.460 0.093 0.000 1.233 295 Y HN 0.821 nan 8.280 nan 0.000 0.529 296 S N 0.763 116.587 115.700 0.207 0.000 2.512 296 S HA 0.458 4.934 4.470 0.011 0.000 0.216 296 S C 0.543 175.213 174.600 0.116 0.000 1.006 296 S CA 0.252 58.529 58.200 0.129 0.000 0.915 296 S CB 0.313 63.569 63.200 0.094 0.000 0.824 296 S HN 0.838 nan 8.310 nan 0.000 0.497 297 G N 0.479 109.363 108.800 0.141 0.000 2.715 297 G HA2 0.531 4.498 3.960 0.011 0.000 0.297 297 G HA3 0.531 4.498 3.960 0.011 0.000 0.297 297 G C -1.840 173.133 174.900 0.122 0.000 1.386 297 G CA -0.443 44.736 45.100 0.132 0.000 1.157 297 G HN 0.327 nan 8.290 nan 0.000 0.585 298 V N 1.529 121.464 119.914 0.035 0.000 2.668 298 V HA 0.764 4.891 4.120 0.011 0.000 0.304 298 V C -0.041 176.049 176.094 -0.007 0.000 1.071 298 V CA -0.810 61.473 62.300 -0.029 0.000 0.894 298 V CB 2.011 33.614 31.823 -0.366 0.000 1.008 298 V HN 1.199 nan 8.190 nan 0.000 0.425 299 S N 4.759 120.515 115.700 0.093 0.000 2.473 299 S HA 0.817 5.293 4.470 0.011 0.000 0.307 299 S C -0.335 174.214 174.600 -0.085 0.000 1.094 299 S CA -0.601 57.599 58.200 0.001 0.000 1.070 299 S CB 1.767 64.922 63.200 -0.075 0.000 1.019 299 S HN 0.558 nan 8.310 nan 0.000 0.480 300 L N 1.596 122.759 121.223 -0.101 0.000 3.327 300 L HA 0.350 4.696 4.340 0.011 0.000 0.299 300 L C 0.176 177.000 176.870 -0.077 0.000 1.201 300 L CA -0.504 54.290 54.840 -0.077 0.000 1.059 300 L CB 0.123 42.195 42.059 0.022 0.000 1.488 300 L HN 0.799 nan 8.230 nan 0.000 0.609 301 F N -0.868 119.086 119.950 0.006 0.000 2.579 301 F HA 0.151 4.685 4.527 0.011 0.000 0.311 301 F C 1.489 177.305 175.800 0.026 0.000 1.272 301 F CA -0.162 57.839 58.000 0.001 0.000 1.335 301 F CB -0.542 38.436 39.000 -0.037 0.000 1.191 301 F HN -0.069 nan 8.300 nan 0.000 0.575 302 S N 0.682 116.547 115.700 0.275 0.000 3.549 302 S HA -0.235 4.241 4.470 0.011 0.000 0.366 302 S C -0.606 174.007 174.600 0.022 0.000 1.012 302 S CA 0.710 58.996 58.200 0.144 0.000 1.141 302 S CB -1.880 61.428 63.200 0.180 0.000 0.910 302 S HN 0.756 nan 8.310 nan 0.000 0.471 303 N N -0.775 117.934 118.700 0.014 0.000 2.455 303 N HA 0.355 5.102 4.740 0.011 0.000 0.278 303 N C -2.093 173.403 175.510 -0.024 0.000 1.291 303 N CA -1.569 51.467 53.050 -0.023 0.000 0.780 303 N CB 1.727 40.189 38.487 -0.042 0.000 1.520 303 N HN -0.129 nan 8.380 nan 0.000 0.486 304 P HA -0.091 nan 4.420 nan 0.000 0.214 304 P C 0.144 177.380 177.300 -0.107 0.000 1.163 304 P CA 1.016 64.085 63.100 -0.052 0.000 0.883 304 P CB 0.092 31.763 31.700 -0.049 0.000 0.788 305 V N -0.772 119.064 119.914 -0.129 0.000 2.814 305 V HA -0.046 4.080 4.120 0.011 0.000 0.307 305 V C 0.377 176.308 176.094 -0.272 0.000 1.089 305 V CA 0.134 62.302 62.300 -0.220 0.000 1.212 305 V CB -0.456 31.274 31.823 -0.154 0.000 0.912 305 V HN 0.079 nan 8.190 nan 0.000 0.497 306 Q N 2.454 121.925 119.800 -0.548 0.000 2.297 306 Q HA 0.334 4.681 4.340 0.011 0.000 0.269 306 Q C 0.671 176.325 176.000 -0.577 0.000 1.051 306 Q CA -0.593 54.825 55.803 -0.642 0.000 0.869 306 Q CB 1.604 29.596 28.738 -1.244 0.000 1.346 306 Q HN 0.919 nan 8.270 nan 0.000 0.457 307 Y N -0.467 119.694 120.300 -0.231 0.000 2.315 307 Y HA -0.156 4.400 4.550 0.011 0.000 0.288 307 Y C 1.511 177.397 175.900 -0.025 0.000 1.154 307 Y CA 1.188 59.249 58.100 -0.064 0.000 1.229 307 Y CB -0.482 38.008 38.460 0.050 0.000 0.980 307 Y HN 0.675 nan 8.280 nan 0.000 0.540 308 W N 1.370 122.377 121.300 -0.487 0.000 3.180 308 W HA 0.256 4.923 4.660 0.011 0.000 0.254 308 W C 0.148 176.592 176.519 -0.124 0.000 1.318 308 W CA 0.398 57.584 57.345 -0.266 0.000 1.608 308 W CB -0.599 28.608 29.460 -0.421 0.000 1.124 308 W HN 0.301 nan 8.180 nan 0.000 0.694 309 E N 0.971 120.935 120.200 -0.393 0.000 2.498 309 E HA 0.195 4.552 4.350 0.011 0.000 0.203 309 E C 0.181 176.699 176.600 -0.137 0.000 1.013 309 E CA -0.009 56.227 56.400 -0.272 0.000 0.927 309 E CB 0.485 29.880 29.700 -0.509 0.000 1.012 309 E HN 0.198 nan 8.360 nan 0.000 0.482 310 I N 2.474 122.990 120.570 -0.090 0.000 2.330 310 I HA 0.113 4.289 4.170 0.011 0.000 0.289 310 I C -0.326 175.772 176.117 -0.032 0.000 1.001 310 I CA -0.918 60.342 61.300 -0.068 0.000 1.193 310 I CB 1.217 39.193 38.000 -0.039 0.000 1.345 310 I HN -0.183 nan 8.210 nan 0.000 0.461 311 Q N 7.770 127.535 119.800 -0.058 0.000 2.300 311 Q HA 0.062 4.409 4.340 0.011 0.000 0.280 311 Q C -1.704 174.268 176.000 -0.048 0.000 1.033 311 Q CA -0.937 54.846 55.803 -0.035 0.000 0.903 311 Q CB 0.052 28.763 28.738 -0.046 0.000 1.195 311 Q HN 0.357 nan 8.270 nan 0.000 0.386 312 P HA -0.183 nan 4.420 nan 0.000 0.224 312 P C 0.865 178.162 177.300 -0.005 0.000 1.142 312 P CA 1.121 64.237 63.100 0.027 0.000 0.778 312 P CB 0.316 32.042 31.700 0.044 0.000 0.764 313 S N -1.788 113.887 115.700 -0.041 0.000 2.461 313 S HA -0.079 4.397 4.470 0.011 0.000 0.228 313 S C 1.688 176.222 174.600 -0.110 0.000 1.005 313 S CA 1.300 59.470 58.200 -0.051 0.000 0.942 313 S CB -1.078 62.093 63.200 -0.048 0.000 0.776 313 S HN 0.136 nan 8.310 nan 0.000 0.514 314 T N 1.177 115.593 114.554 -0.231 0.000 2.778 314 T HA -0.075 4.282 4.350 0.011 0.000 0.269 314 T C 0.297 174.665 174.700 -0.553 0.000 1.050 314 T CA 1.180 63.009 62.100 -0.451 0.000 1.137 314 T CB -0.356 68.064 68.868 -0.747 0.000 0.860 314 T HN 0.466 nan 8.240 nan 0.000 0.468 315 F N 1.193 121.112 119.950 -0.052 0.000 2.928 315 F HA 0.347 4.880 4.527 0.011 0.000 0.337 315 F C 1.481 177.254 175.800 -0.045 0.000 1.259 315 F CA -1.347 56.608 58.000 -0.074 0.000 1.267 315 F CB -0.247 38.663 39.000 -0.150 0.000 0.986 315 F HN 0.067 nan 8.300 nan 0.000 0.507 316 R N -0.643 119.918 120.500 0.102 0.000 2.285 316 R HA -0.075 4.271 4.340 0.011 0.000 0.213 316 R C 1.343 177.733 176.300 0.151 0.000 1.068 316 R CA 1.426 57.583 56.100 0.094 0.000 1.004 316 R CB -1.144 29.208 30.300 0.087 0.000 0.873 316 R HN 0.473 nan 8.270 nan 0.000 0.467 317 c N -1.120 117.611 118.600 0.218 0.000 2.855 317 c HA 0.503 5.079 4.570 0.011 0.000 0.279 317 c C 0.451 174.719 174.090 0.297 0.000 1.270 317 c CA -1.036 55.501 56.329 0.347 0.000 1.702 317 c CB -0.522 42.238 42.510 0.417 0.000 1.949 317 c HN 0.097 nan 8.230 nan 0.000 0.618 318 V N 1.591 121.557 119.914 0.087 0.000 2.394 318 V HA 0.328 4.455 4.120 0.011 0.000 0.282 318 V C -0.435 175.573 176.094 -0.144 0.000 1.031 318 V CA -0.073 62.300 62.300 0.121 0.000 0.881 318 V CB 0.867 32.741 31.823 0.084 0.000 0.982 318 V HN 0.412 nan 8.190 nan 0.000 0.451 319 Y N 3.206 123.548 120.300 0.070 0.000 2.720 319 Y HA 0.537 5.094 4.550 0.011 0.000 0.277 319 Y C 0.078 175.990 175.900 0.019 0.000 1.144 319 Y CA -0.391 57.730 58.100 0.036 0.000 1.221 319 Y CB 0.958 39.426 38.460 0.014 0.000 1.163 319 Y HN 0.353 nan 8.280 nan 0.000 0.537 320 V N 0.379 120.346 119.914 0.089 0.000 2.559 320 V HA 0.219 4.345 4.120 0.011 0.000 0.289 320 V C 0.896 176.983 176.094 -0.012 0.000 1.036 320 V CA -1.154 61.174 62.300 0.046 0.000 0.887 320 V CB 1.829 33.685 31.823 0.055 0.000 1.022 320 V HN 0.294 nan 8.190 nan 0.000 0.442 321 R N 3.569 124.053 120.500 -0.026 0.000 2.159 321 R HA -0.151 4.196 4.340 0.011 0.000 0.237 321 R C 1.982 178.237 176.300 -0.076 0.000 1.131 321 R CA 1.946 58.010 56.100 -0.060 0.000 0.982 321 R CB 0.072 30.346 30.300 -0.044 0.000 0.868 321 R HN 0.851 nan 8.270 nan 0.000 0.453 322 A N 0.634 123.426 122.820 -0.047 0.000 2.019 322 A HA -0.097 4.229 4.320 0.011 0.000 0.219 322 A C 2.293 179.845 177.584 -0.053 0.000 1.164 322 A CA 1.489 53.499 52.037 -0.045 0.000 0.644 322 A CB -0.561 18.427 19.000 -0.021 0.000 0.805 322 A HN 0.534 nan 8.150 nan 0.000 0.449 323 A N -0.335 122.452 122.820 -0.055 0.000 1.865 323 A HA 0.077 4.404 4.320 0.011 0.000 0.217 323 A C 1.175 178.675 177.584 -0.139 0.000 1.191 323 A CA 1.413 53.416 52.037 -0.056 0.000 0.623 323 A CB -1.004 17.976 19.000 -0.032 0.000 0.826 323 A HN 0.431 nan 8.150 nan 0.000 0.444 324 V N 1.356 121.105 119.914 -0.276 0.000 2.470 324 V HA 0.181 4.307 4.120 0.011 0.000 0.276 324 V C -0.285 175.661 176.094 -0.246 0.000 1.040 324 V CA 0.055 62.093 62.300 -0.437 0.000 1.008 324 V CB 0.612 31.914 31.823 -0.869 0.000 0.990 324 V HN 0.570 nan 8.190 nan 0.000 0.477 325 Q N 5.586 125.297 119.800 -0.149 0.000 2.394 325 Q HA 0.611 4.957 4.340 0.011 0.000 0.259 325 Q C -0.877 175.164 176.000 0.068 0.000 1.021 325 Q CA -0.272 55.517 55.803 -0.024 0.000 0.805 325 Q CB 1.894 30.669 28.738 0.062 0.000 1.226 325 Q HN 0.643 nan 8.270 nan 0.000 0.476 326 L N 0.000 121.247 121.223 0.040 0.000 2.949 326 L HA 0.000 4.346 4.340 0.011 0.000 0.249 326 L CA 0.000 54.904 54.840 0.106 0.000 0.813 326 L CB 0.000 42.113 42.059 0.090 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502