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 3aa1_1_A DATA FIRST_RESID 7 DATA SEQUENCE RVSDEEKVRI AAKFITHAPP GEFNEVFNDV RLLLNNDNLL REGAAHAFAQ DATA SEQUENCE YNMDQFTPVK IEGYDDQVLI TEHGDLGNGR FLDPRNKISF KFDHLRKEAS DATA SEQUENCE DPQPEDTESA LKQWRDACDS ALRAYVKDHY PNGFCTVYGK SIDGQQTIIA DATA SEQUENCE CIESHQFQPK NFWNGRWRSE WKFTITPPTA QVAAVLKIQV HYYEDGNVQL DATA SEQUENCE VSHKDIQDSV QVSSDVQTAK EFIKIIENAE NEYQTAISEN YQTMSDTTFK DATA SEQUENCE ALRRQLPVTR TKIDWNKILS Y 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.291 176.300 -0.015 0.000 0.893 7 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 7 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 8 V N 3.114 123.018 119.914 -0.017 0.000 2.421 8 V HA 0.107 4.225 4.120 -0.004 0.000 0.271 8 V C 0.863 176.941 176.094 -0.025 0.000 1.031 8 V CA 0.409 62.695 62.300 -0.023 0.000 1.032 8 V CB 0.469 32.277 31.823 -0.025 0.000 1.009 8 V HN 0.814 nan 8.190 nan 0.000 0.477 9 S N 2.897 118.581 115.700 -0.027 0.000 2.576 9 S HA 0.010 4.478 4.470 -0.004 0.000 0.272 9 S C 1.115 175.695 174.600 -0.033 0.000 1.352 9 S CA 0.020 58.203 58.200 -0.027 0.000 1.021 9 S CB 0.842 64.025 63.200 -0.028 0.000 0.887 9 S HN 0.761 nan 8.310 nan 0.000 0.542 10 D N 0.561 120.942 120.400 -0.030 0.000 2.178 10 D HA -0.150 4.488 4.640 -0.004 0.000 0.201 10 D C 1.690 177.966 176.300 -0.040 0.000 0.980 10 D CA 1.618 55.598 54.000 -0.033 0.000 0.842 10 D CB -0.277 40.507 40.800 -0.026 0.000 0.948 10 D HN 0.802 nan 8.370 nan 0.000 0.472 11 E N -0.315 119.861 120.200 -0.039 0.000 2.110 11 E HA -0.146 4.202 4.350 -0.004 0.000 0.193 11 E C 2.016 178.584 176.600 -0.055 0.000 0.988 11 E CA 0.884 57.257 56.400 -0.045 0.000 0.804 11 E CB 0.138 29.813 29.700 -0.043 0.000 0.745 11 E HN 0.356 nan 8.360 nan 0.000 0.458 12 E N 0.625 120.793 120.200 -0.054 0.000 2.107 12 E HA -0.139 4.209 4.350 -0.004 0.000 0.191 12 E C 1.862 178.409 176.600 -0.088 0.000 0.982 12 E CA 0.684 57.044 56.400 -0.066 0.000 0.809 12 E CB -0.063 29.604 29.700 -0.056 0.000 0.756 12 E HN 0.221 nan 8.360 nan 0.000 0.459 13 K N 0.677 121.030 120.400 -0.078 0.000 2.032 13 K HA -0.095 4.223 4.320 -0.004 0.000 0.209 13 K C 2.260 178.795 176.600 -0.109 0.000 1.048 13 K CA 1.072 57.303 56.287 -0.093 0.000 0.927 13 K CB -0.174 32.288 32.500 -0.064 0.000 0.712 13 K HN -0.054 nan 8.250 nan 0.000 0.441 14 V N 1.285 121.151 119.914 -0.080 0.000 2.427 14 V HA -0.222 3.896 4.120 -0.004 0.000 0.248 14 V C 2.407 178.453 176.094 -0.080 0.000 1.051 14 V CA 1.474 63.733 62.300 -0.068 0.000 1.048 14 V CB -0.434 31.367 31.823 -0.038 0.000 0.666 14 V HN 0.318 nan 8.190 nan 0.000 0.456 15 R N -0.226 120.223 120.500 -0.085 0.000 2.117 15 R HA -0.191 4.147 4.340 -0.004 0.000 0.243 15 R C 2.146 178.342 176.300 -0.173 0.000 1.143 15 R CA 2.012 58.057 56.100 -0.092 0.000 0.968 15 R CB -0.297 29.953 30.300 -0.085 0.000 0.863 15 R HN 0.495 nan 8.270 nan 0.000 0.444 16 I N 0.114 120.533 120.570 -0.250 0.000 2.233 16 I HA -0.164 4.004 4.170 -0.004 0.000 0.243 16 I C 2.569 178.327 176.117 -0.597 0.000 1.093 16 I CA 1.074 62.080 61.300 -0.490 0.000 1.380 16 I CB -0.348 37.343 38.000 -0.515 0.000 1.067 16 I HN 0.235 nan 8.210 nan 0.000 0.413 17 A N 0.848 123.468 122.820 -0.333 0.000 1.908 17 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 17 A C 2.514 180.008 177.584 -0.151 0.000 1.181 17 A CA 2.081 54.009 52.037 -0.182 0.000 0.627 17 A CB -0.894 18.042 19.000 -0.107 0.000 0.818 17 A HN 0.436 nan 8.150 nan 0.000 0.445 18 A N -0.561 122.149 122.820 -0.182 0.000 1.898 18 A HA -0.124 4.194 4.320 -0.004 0.000 0.216 18 A C 2.132 179.582 177.584 -0.225 0.000 1.181 18 A CA 1.914 53.814 52.037 -0.228 0.000 0.620 18 A CB -0.438 18.452 19.000 -0.183 0.000 0.819 18 A HN 0.538 nan 8.150 nan 0.000 0.442 19 K N -1.360 118.899 120.400 -0.235 0.000 2.009 19 K HA -0.150 4.168 4.320 -0.004 0.000 0.210 19 K C 1.719 178.222 176.600 -0.162 0.000 1.049 19 K CA 1.683 57.806 56.287 -0.275 0.000 0.929 19 K CB -0.333 32.033 32.500 -0.222 0.000 0.714 19 K HN 0.331 nan 8.250 nan 0.000 0.440 20 F N 1.356 121.228 119.950 -0.129 0.000 2.091 20 F HA -0.206 4.319 4.527 -0.003 0.000 0.299 20 F C 2.202 177.937 175.800 -0.109 0.000 1.103 20 F CA 0.986 58.939 58.000 -0.079 0.000 1.228 20 F CB -0.834 38.119 39.000 -0.079 0.000 0.984 20 F HN 0.039 nan 8.300 nan 0.000 0.477 21 I N -0.098 120.500 120.570 0.047 0.000 2.179 21 I HA -0.331 3.837 4.170 -0.004 0.000 0.242 21 I C 2.479 178.605 176.117 0.015 0.000 1.088 21 I CA 2.006 63.273 61.300 -0.056 0.000 1.357 21 I CB -0.689 37.288 38.000 -0.038 0.000 1.051 21 I HN 0.228 nan 8.210 nan 0.000 0.409 22 T N -2.938 111.611 114.554 -0.008 0.000 2.962 22 T HA -0.199 4.149 4.350 -0.004 0.000 0.270 22 T C 1.304 176.129 174.700 0.209 0.000 1.088 22 T CA 1.254 63.413 62.100 0.099 0.000 1.127 22 T CB -0.723 68.069 68.868 -0.126 0.000 0.883 22 T HN 0.507 nan 8.240 nan 0.000 0.493 23 H N 0.902 120.077 119.070 0.175 0.000 2.517 23 H HA 0.642 5.196 4.556 -0.004 0.000 0.282 23 H C 1.091 176.483 175.328 0.107 0.000 1.023 23 H CA -0.595 55.538 56.048 0.141 0.000 1.169 23 H CB 0.059 29.886 29.762 0.108 0.000 1.454 23 H HN 0.492 nan 8.280 nan 0.000 0.556 24 A N 2.845 125.790 122.820 0.207 0.000 2.511 24 A HA 0.137 4.455 4.320 -0.004 0.000 0.242 24 A C -1.886 175.835 177.584 0.228 0.000 1.069 24 A CA -1.146 50.938 52.037 0.078 0.000 0.763 24 A CB 0.147 19.050 19.000 -0.161 0.000 1.001 24 A HN 0.149 nan 8.150 nan 0.000 0.498 25 P HA 0.209 nan 4.420 nan 0.000 0.272 25 P C -2.738 174.680 177.300 0.197 0.000 1.240 25 P CA -1.436 61.718 63.100 0.091 0.000 0.791 25 P CB -0.471 31.171 31.700 -0.096 0.000 0.978 26 P HA -0.005 nan 4.420 nan 0.000 0.264 26 P C 0.907 178.086 177.300 -0.201 0.000 1.193 26 P CA 1.109 64.331 63.100 0.204 0.000 0.763 26 P CB -0.220 31.725 31.700 0.408 0.000 0.810 27 G N 2.906 111.325 108.800 -0.636 0.000 2.148 27 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.254 27 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.254 27 G C 0.324 174.952 174.900 -0.453 0.000 0.981 27 G CA 0.090 44.395 45.100 -1.326 0.000 0.670 27 G HN 0.603 nan 8.290 nan 0.000 0.528 28 E N -1.387 118.716 120.200 -0.161 0.000 2.876 28 E HA 0.312 4.660 4.350 -0.004 0.000 0.208 28 E C 1.233 177.788 176.600 -0.074 0.000 0.981 28 E CA -0.668 55.669 56.400 -0.104 0.000 1.174 28 E CB 0.213 29.844 29.700 -0.116 0.000 1.047 28 E HN 0.344 nan 8.360 nan 0.000 0.477 29 F N 2.167 121.995 119.950 -0.205 0.000 2.120 29 F HA -0.266 4.257 4.527 -0.007 0.000 0.300 29 F C 1.672 177.387 175.800 -0.142 0.000 1.095 29 F CA 1.766 59.576 58.000 -0.316 0.000 1.249 29 F CB 0.151 38.907 39.000 -0.407 0.000 0.995 29 F HN 0.034 nan 8.300 nan 0.000 0.480 30 N N 0.589 119.331 118.700 0.071 0.000 2.142 30 N HA -0.150 4.588 4.740 -0.004 0.000 0.186 30 N C 1.665 177.170 175.510 -0.009 0.000 1.023 30 N CA 1.651 54.728 53.050 0.045 0.000 0.852 30 N CB -0.516 38.011 38.487 0.066 0.000 0.998 30 N HN 0.366 nan 8.380 nan 0.000 0.424 31 E N 0.297 120.468 120.200 -0.049 0.000 2.077 31 E HA -0.069 4.279 4.350 -0.004 0.000 0.193 31 E C 2.076 178.613 176.600 -0.105 0.000 0.989 31 E CA 0.605 56.968 56.400 -0.062 0.000 0.800 31 E CB -0.307 29.349 29.700 -0.073 0.000 0.746 31 E HN 0.053 nan 8.360 nan 0.000 0.452 32 V N 0.660 120.474 119.914 -0.168 0.000 2.295 32 V HA -0.229 3.889 4.120 -0.004 0.000 0.246 32 V C 1.976 177.949 176.094 -0.203 0.000 1.049 32 V CA 1.810 63.987 62.300 -0.205 0.000 1.024 32 V CB -0.517 31.157 31.823 -0.248 0.000 0.648 32 V HN 0.257 nan 8.190 nan 0.000 0.447 33 F N 2.003 121.684 119.950 -0.448 0.000 2.095 33 F HA -0.247 4.277 4.527 -0.005 0.000 0.298 33 F C 2.267 177.959 175.800 -0.181 0.000 1.104 33 F CA 2.305 60.077 58.000 -0.380 0.000 1.232 33 F CB -0.481 38.193 39.000 -0.543 0.000 0.987 33 F HN 0.238 nan 8.300 nan 0.000 0.475 34 N N 0.322 118.984 118.700 -0.064 0.000 2.104 34 N HA -0.218 4.520 4.740 -0.004 0.000 0.190 34 N C 1.501 176.907 175.510 -0.173 0.000 1.024 34 N CA 1.993 54.979 53.050 -0.106 0.000 0.853 34 N CB -0.384 38.110 38.487 0.012 0.000 1.008 34 N HN 0.283 nan 8.380 nan 0.000 0.424 35 D N -0.510 119.802 120.400 -0.146 0.000 2.097 35 D HA -0.102 4.536 4.640 -0.004 0.000 0.195 35 D C 2.015 178.233 176.300 -0.137 0.000 0.989 35 D CA 0.936 54.861 54.000 -0.125 0.000 0.827 35 D CB -0.448 40.278 40.800 -0.123 0.000 0.966 35 D HN 0.137 nan 8.370 nan 0.000 0.456 36 V N 1.106 120.918 119.914 -0.171 0.000 2.427 36 V HA -0.184 3.934 4.120 -0.004 0.000 0.248 36 V C 2.549 178.511 176.094 -0.220 0.000 1.051 36 V CA 1.251 63.468 62.300 -0.137 0.000 1.048 36 V CB -0.439 31.326 31.823 -0.095 0.000 0.666 36 V HN 0.139 nan 8.190 nan 0.000 0.456 37 R N 0.098 120.363 120.500 -0.392 0.000 2.080 37 R HA -0.157 4.181 4.340 -0.004 0.000 0.236 37 R C 2.276 178.464 176.300 -0.186 0.000 1.137 37 R CA 1.819 57.692 56.100 -0.377 0.000 0.943 37 R CB -0.334 29.653 30.300 -0.521 0.000 0.846 37 R HN 0.447 nan 8.270 nan 0.000 0.431 38 L N 0.742 121.875 121.223 -0.150 0.000 2.201 38 L HA -0.140 4.198 4.340 -0.004 0.000 0.212 38 L C 2.277 179.108 176.870 -0.064 0.000 1.105 38 L CA 0.749 55.537 54.840 -0.087 0.000 0.775 38 L CB -0.190 41.827 42.059 -0.070 0.000 0.913 38 L HN 0.263 nan 8.230 nan 0.000 0.440 39 L N -0.988 120.196 121.223 -0.065 0.000 2.313 39 L HA -0.116 4.222 4.340 -0.004 0.000 0.214 39 L C 2.117 178.968 176.870 -0.032 0.000 1.119 39 L CA 0.738 55.557 54.840 -0.034 0.000 0.809 39 L CB -0.100 41.955 42.059 -0.007 0.000 0.933 39 L HN 0.266 nan 8.230 nan 0.000 0.449 40 L N -1.087 120.106 121.223 -0.051 0.000 2.515 40 L HA 0.094 4.432 4.340 -0.004 0.000 0.223 40 L C 0.858 177.705 176.870 -0.038 0.000 1.079 40 L CA -0.040 54.774 54.840 -0.043 0.000 0.857 40 L CB 0.058 42.086 42.059 -0.053 0.000 1.050 40 L HN 0.305 nan 8.230 nan 0.000 0.476 41 N N 1.627 120.300 118.700 -0.045 0.000 2.708 41 N HA -0.262 4.476 4.740 -0.004 0.000 0.249 41 N C -0.281 175.216 175.510 -0.022 0.000 1.097 41 N CA 0.590 53.620 53.050 -0.033 0.000 0.710 41 N CB -1.138 37.334 38.487 -0.024 0.000 1.032 41 N HN 0.336 nan 8.380 nan 0.000 0.551 42 N N 0.200 118.886 118.700 -0.023 0.000 2.710 42 N HA 0.221 4.959 4.740 -0.004 0.000 0.244 42 N C -0.094 175.418 175.510 0.004 0.000 1.321 42 N CA -0.423 52.623 53.050 -0.007 0.000 0.758 42 N CB 0.650 39.133 38.487 -0.007 0.000 1.284 42 N HN -0.044 nan 8.380 nan 0.000 0.530 43 D N 0.673 121.081 120.400 0.013 0.000 2.123 43 D HA -0.102 4.536 4.640 -0.004 0.000 0.196 43 D C 1.175 177.516 176.300 0.069 0.000 0.992 43 D CA 1.243 55.266 54.000 0.038 0.000 0.833 43 D CB 0.352 41.178 40.800 0.043 0.000 0.954 43 D HN 0.463 nan 8.370 nan 0.000 0.455 44 N N 0.007 118.740 118.700 0.054 0.000 2.270 44 N HA -0.071 4.667 4.740 -0.004 0.000 0.181 44 N C 1.805 177.355 175.510 0.066 0.000 1.016 44 N CA 0.167 53.255 53.050 0.064 0.000 0.870 44 N CB -0.245 38.270 38.487 0.046 0.000 0.979 44 N HN 0.190 nan 8.380 nan 0.000 0.431 45 L N 0.808 122.059 121.223 0.046 0.000 2.027 45 L HA -0.030 4.308 4.340 -0.004 0.000 0.206 45 L C 2.037 178.943 176.870 0.060 0.000 1.074 45 L CA 1.165 56.029 54.840 0.039 0.000 0.745 45 L CB -0.754 41.315 42.059 0.016 0.000 0.898 45 L HN 0.063 nan 8.230 nan 0.000 0.433 46 L N 0.096 121.362 121.223 0.071 0.000 1.970 46 L HA -0.195 4.142 4.340 -0.004 0.000 0.212 46 L C 2.545 179.555 176.870 0.234 0.000 1.071 46 L CA 1.857 56.763 54.840 0.109 0.000 0.751 46 L CB -0.650 41.453 42.059 0.074 0.000 0.889 46 L HN 0.234 nan 8.230 nan 0.000 0.432 47 R N -0.775 119.899 120.500 0.290 0.000 2.339 47 R HA -0.078 4.260 4.340 -0.004 0.000 0.199 47 R C 1.836 178.292 176.300 0.260 0.000 1.018 47 R CA 0.732 57.067 56.100 0.392 0.000 1.036 47 R CB -0.053 30.432 30.300 0.308 0.000 0.899 47 R HN 0.631 nan 8.270 nan 0.000 0.473 48 E N -0.446 119.849 120.200 0.160 0.000 2.048 48 E HA -0.019 4.329 4.350 -0.004 0.000 0.193 48 E C 1.822 178.472 176.600 0.082 0.000 0.956 48 E CA 0.524 56.987 56.400 0.105 0.000 0.846 48 E CB -0.123 29.617 29.700 0.067 0.000 0.827 48 E HN 0.269 nan 8.360 nan 0.000 0.466 49 G N -0.072 108.761 108.800 0.056 0.000 2.535 49 G HA2 -0.109 3.848 3.960 -0.004 0.000 0.218 49 G HA3 -0.109 3.848 3.960 -0.004 0.000 0.218 49 G C 1.011 175.957 174.900 0.077 0.000 1.122 49 G CA 0.740 45.863 45.100 0.039 0.000 0.769 49 G HN 0.345 nan 8.290 nan 0.000 0.549 50 A N -0.312 122.495 122.820 -0.022 0.000 2.508 50 A HA 0.742 5.060 4.320 -0.004 0.000 0.257 50 A C 2.156 179.271 177.584 -0.782 0.000 1.226 50 A CA 1.033 52.867 52.037 -0.339 0.000 0.947 50 A CB 0.092 18.849 19.000 -0.404 0.000 1.079 50 A HN 0.417 nan 8.150 nan 0.000 0.531 51 A N 0.740 123.423 122.820 -0.228 0.000 1.940 51 A HA -0.166 4.152 4.320 -0.004 0.000 0.219 51 A C 1.864 179.383 177.584 -0.109 0.000 1.176 51 A CA 1.975 53.984 52.037 -0.047 0.000 0.631 51 A CB -1.038 18.084 19.000 0.203 0.000 0.814 51 A HN 0.937 nan 8.150 nan 0.000 0.446 52 H N -1.582 117.386 119.070 -0.170 0.000 2.352 52 H HA 0.127 4.681 4.556 -0.003 0.000 0.299 52 H C 2.029 177.265 175.328 -0.154 0.000 1.097 52 H CA 1.547 57.522 56.048 -0.122 0.000 1.311 52 H CB -0.493 29.211 29.762 -0.097 0.000 1.377 52 H HN 0.349 nan 8.280 nan 0.000 0.504 53 A N 1.033 123.252 122.820 -1.001 0.000 1.902 53 A HA -0.110 4.208 4.320 -0.004 0.000 0.217 53 A C 1.963 179.424 177.584 -0.205 0.000 1.181 53 A CA 1.517 53.151 52.037 -0.672 0.000 0.623 53 A CB -0.972 17.582 19.000 -0.743 0.000 0.818 53 A HN 0.423 nan 8.150 nan 0.000 0.443 54 F N 0.394 120.355 119.950 0.018 0.000 2.069 54 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 54 F C 2.839 178.555 175.800 -0.139 0.000 1.113 54 F CA 0.618 58.675 58.000 0.096 0.000 1.214 54 F CB -1.324 37.740 39.000 0.107 0.000 0.978 54 F HN 0.251 nan 8.300 nan 0.000 0.474 55 A N -0.369 122.305 122.820 -0.244 0.000 1.877 55 A HA -0.258 4.060 4.320 -0.004 0.000 0.216 55 A C 2.269 179.777 177.584 -0.127 0.000 1.186 55 A CA 1.761 53.412 52.037 -0.643 0.000 0.620 55 A CB -1.078 17.679 19.000 -0.405 0.000 0.822 55 A HN 0.486 nan 8.150 nan 0.000 0.443 56 Q N -1.817 117.959 119.800 -0.039 0.000 2.096 56 Q HA -0.263 4.075 4.340 -0.004 0.000 0.204 56 Q C 1.948 177.995 176.000 0.079 0.000 0.982 56 Q CA 2.185 58.001 55.803 0.022 0.000 0.850 56 Q CB -0.379 28.357 28.738 -0.004 0.000 0.901 56 Q HN 0.754 nan 8.270 nan 0.000 0.422 57 Y N 1.267 121.589 120.300 0.036 0.000 2.081 57 Y HA -0.283 4.265 4.550 -0.004 0.000 0.280 57 Y C 1.648 177.605 175.900 0.095 0.000 1.163 57 Y CA 2.515 60.679 58.100 0.107 0.000 1.135 57 Y CB -0.476 38.133 38.460 0.248 0.000 0.970 57 Y HN 0.270 nan 8.280 nan 0.000 0.498 58 N N -0.692 118.092 118.700 0.140 0.000 2.188 58 N HA -0.173 4.565 4.740 -0.004 0.000 0.184 58 N C 1.804 177.321 175.510 0.011 0.000 1.018 58 N CA 1.600 54.696 53.050 0.076 0.000 0.858 58 N CB -0.190 38.509 38.487 0.355 0.000 0.989 58 N HN 0.390 nan 8.380 nan 0.000 0.426 59 M N 0.296 119.930 119.600 0.056 0.000 2.175 59 M HA -0.112 4.366 4.480 -0.004 0.000 0.264 59 M C 0.929 177.302 176.300 0.122 0.000 1.063 59 M CA 1.169 56.526 55.300 0.095 0.000 1.119 59 M CB -0.081 32.590 32.600 0.119 0.000 1.377 59 M HN 0.076 nan 8.290 nan 0.000 0.415 60 D N 0.029 120.427 120.400 -0.004 0.000 2.144 60 D HA -0.120 4.518 4.640 -0.004 0.000 0.200 60 D C 1.988 178.142 176.300 -0.243 0.000 0.978 60 D CA 1.041 54.984 54.000 -0.095 0.000 0.833 60 D CB -0.157 40.585 40.800 -0.097 0.000 0.961 60 D HN 0.276 nan 8.370 nan 0.000 0.470 61 Q N -0.395 119.264 119.800 -0.236 0.000 2.403 61 Q HA 0.041 4.378 4.340 -0.004 0.000 0.203 61 Q C -0.019 175.980 176.000 -0.002 0.000 0.932 61 Q CA -0.178 55.475 55.803 -0.249 0.000 0.945 61 Q CB 0.192 28.669 28.738 -0.434 0.000 1.045 61 Q HN 0.219 nan 8.270 nan 0.000 0.511 62 F N 0.614 120.544 119.950 -0.033 0.000 3.004 62 F HA -0.212 4.312 4.527 -0.005 0.000 0.264 62 F C 0.020 175.822 175.800 0.004 0.000 0.979 62 F CA 0.514 58.523 58.000 0.015 0.000 0.896 62 F CB -2.968 36.090 39.000 0.097 0.000 0.813 62 F HN -0.196 nan 8.300 nan 0.000 0.804 63 T N 3.397 118.015 114.554 0.106 0.000 2.822 63 T HA 0.185 4.533 4.350 -0.004 0.000 0.288 63 T C -1.691 172.996 174.700 -0.022 0.000 0.991 63 T CA -0.388 61.741 62.100 0.049 0.000 1.176 63 T CB 0.719 69.594 68.868 0.012 0.000 0.951 63 T HN 0.074 nan 8.240 nan 0.000 0.526 64 P HA 0.478 nan 4.420 nan 0.000 0.284 64 P C -0.905 176.297 177.300 -0.163 0.000 1.253 64 P CA -0.526 62.505 63.100 -0.114 0.000 0.800 64 P CB 1.311 32.926 31.700 -0.140 0.000 0.961 65 V N 2.756 122.515 119.914 -0.258 0.000 2.760 65 V HA 0.365 4.483 4.120 -0.004 0.000 0.309 65 V C -0.591 175.341 176.094 -0.270 0.000 1.077 65 V CA -1.030 61.161 62.300 -0.183 0.000 0.910 65 V CB 2.217 33.992 31.823 -0.080 0.000 1.008 65 V HN 0.450 nan 8.190 nan 0.000 0.424 66 K N 6.010 126.300 120.400 -0.183 0.000 2.227 66 K HA 0.576 4.894 4.320 -0.004 0.000 0.280 66 K C -0.863 175.653 176.600 -0.139 0.000 1.041 66 K CA -0.483 55.703 56.287 -0.168 0.000 0.905 66 K CB 0.867 33.305 32.500 -0.103 0.000 1.068 66 K HN 0.675 nan 8.250 nan 0.000 0.470 67 I N 2.973 123.455 120.570 -0.145 0.000 2.359 67 I HA 0.167 4.335 4.170 -0.004 0.000 0.294 67 I C 0.405 176.551 176.117 0.048 0.000 0.987 67 I CA -0.707 60.551 61.300 -0.071 0.000 1.225 67 I CB 1.550 39.463 38.000 -0.145 0.000 1.366 67 I HN 0.559 nan 8.210 nan 0.000 0.466 68 E N 4.153 124.378 120.200 0.043 0.000 2.351 68 E HA 0.244 4.592 4.350 -0.004 0.000 0.266 68 E C 0.853 177.443 176.600 -0.016 0.000 1.031 68 E CA 0.795 57.202 56.400 0.012 0.000 0.911 68 E CB 0.523 30.227 29.700 0.005 0.000 0.986 68 E HN 0.955 nan 8.360 nan 0.000 0.446 69 G N 3.839 112.560 108.800 -0.131 0.000 2.231 69 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.206 69 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.206 69 G C -0.699 173.777 174.900 -0.707 0.000 0.996 69 G CA -0.250 44.593 45.100 -0.429 0.000 0.645 69 G HN 0.518 nan 8.290 nan 0.000 0.498 70 Y N 0.936 121.207 120.300 -0.048 0.000 2.386 70 Y HA 0.482 5.029 4.550 -0.005 0.000 0.334 70 Y C 0.661 176.528 175.900 -0.055 0.000 1.002 70 Y CA -0.751 57.319 58.100 -0.051 0.000 1.068 70 Y CB 1.674 40.093 38.460 -0.068 0.000 1.203 70 Y HN -0.007 nan 8.280 nan 0.000 0.443 71 D N -0.037 120.416 120.400 0.087 0.000 2.123 71 D HA -0.131 4.506 4.640 -0.004 0.000 0.196 71 D C -0.222 176.105 176.300 0.046 0.000 0.992 71 D CA 1.579 55.608 54.000 0.048 0.000 0.833 71 D CB 0.035 40.861 40.800 0.044 0.000 0.954 71 D HN 0.434 nan 8.370 nan 0.000 0.455 72 D N 1.214 121.646 120.400 0.052 0.000 2.313 72 D HA 0.138 4.776 4.640 -0.004 0.000 0.239 72 D C 0.193 176.448 176.300 -0.076 0.000 1.142 72 D CA -0.190 53.822 54.000 0.021 0.000 0.847 72 D CB 0.656 41.474 40.800 0.030 0.000 1.082 72 D HN 0.055 nan 8.370 nan 0.000 0.480 73 Q N 0.478 120.177 119.800 -0.168 0.000 2.428 73 Q HA 0.222 4.560 4.340 -0.004 0.000 0.276 73 Q C -0.288 175.544 176.000 -0.281 0.000 1.059 73 Q CA 0.143 55.719 55.803 -0.378 0.000 0.923 73 Q CB 1.571 29.756 28.738 -0.923 0.000 1.283 73 Q HN 0.252 nan 8.270 nan 0.000 0.447 74 V N 2.407 122.139 119.914 -0.303 0.000 3.001 74 V HA 0.495 4.613 4.120 -0.004 0.000 0.314 74 V C -1.120 174.873 176.094 -0.168 0.000 1.099 74 V CA -0.856 61.328 62.300 -0.193 0.000 0.989 74 V CB 1.987 33.712 31.823 -0.163 0.000 1.040 74 V HN 0.599 nan 8.190 nan 0.000 0.434 75 L N 5.121 126.290 121.223 -0.090 0.000 2.307 75 L HA 0.516 4.854 4.340 -0.004 0.000 0.282 75 L C -0.482 176.324 176.870 -0.107 0.000 1.051 75 L CA -0.793 54.000 54.840 -0.080 0.000 0.804 75 L CB 1.505 43.526 42.059 -0.062 0.000 1.197 75 L HN 0.421 nan 8.230 nan 0.000 0.431 76 I N 2.677 123.098 120.570 -0.250 0.000 2.379 76 I HA 0.243 4.410 4.170 -0.004 0.000 0.290 76 I C 0.567 176.585 176.117 -0.165 0.000 1.063 76 I CA 0.299 61.322 61.300 -0.463 0.000 1.351 76 I CB 0.489 37.992 38.000 -0.830 0.000 1.410 76 I HN 0.683 nan 8.210 nan 0.000 0.505 77 T N 1.373 115.893 114.554 -0.057 0.000 2.841 77 T HA 0.358 4.706 4.350 -0.004 0.000 0.296 77 T C 0.806 175.535 174.700 0.049 0.000 1.166 77 T CA -0.729 61.392 62.100 0.035 0.000 1.007 77 T CB 1.798 70.638 68.868 -0.046 0.000 1.253 77 T HN 0.629 nan 8.240 nan 0.000 0.511 78 E N -0.014 120.128 120.200 -0.096 0.000 2.265 78 E HA -0.220 4.128 4.350 -0.004 0.000 0.196 78 E C 1.204 177.626 176.600 -0.297 0.000 0.996 78 E CA 1.237 57.533 56.400 -0.175 0.000 0.832 78 E CB -0.425 29.108 29.700 -0.280 0.000 0.756 78 E HN 0.713 nan 8.360 nan 0.000 0.491 79 H N 0.184 119.092 119.070 -0.271 0.000 2.482 79 H HA 0.115 4.668 4.556 -0.004 0.000 0.286 79 H C 1.903 176.821 175.328 -0.684 0.000 1.017 79 H CA 1.199 56.882 56.048 -0.609 0.000 1.322 79 H CB 0.269 29.392 29.762 -1.065 0.000 1.426 79 H HN 0.412 nan 8.280 nan 0.000 0.546 80 G N 0.487 109.113 108.800 -0.289 0.000 3.337 80 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.246 80 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.246 80 G C 0.021 175.008 174.900 0.145 0.000 1.131 80 G CA -0.250 44.926 45.100 0.126 0.000 0.773 80 G HN 0.112 nan 8.290 nan 0.000 0.544 81 D N 0.920 121.320 120.400 -0.001 0.000 2.363 81 D HA 0.088 4.725 4.640 -0.004 0.000 0.263 81 D C 1.265 177.352 176.300 -0.354 0.000 1.258 81 D CA -0.096 53.686 54.000 -0.363 0.000 0.907 81 D CB 0.746 41.446 40.800 -0.165 0.000 1.107 81 D HN 0.083 nan 8.370 nan 0.000 0.495 82 L N 3.000 123.926 121.223 -0.495 0.000 2.585 82 L HA 0.278 4.616 4.340 -0.004 0.000 0.226 82 L C 1.331 178.054 176.870 -0.245 0.000 1.113 82 L CA 0.258 54.928 54.840 -0.284 0.000 0.876 82 L CB -0.378 41.542 42.059 -0.233 0.000 1.072 82 L HN 0.666 nan 8.230 nan 0.000 0.468 83 G N 0.112 108.727 108.800 -0.309 0.000 2.663 83 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.686 83 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.686 83 G C -0.049 174.750 174.900 -0.169 0.000 1.288 83 G CA -0.494 44.492 45.100 -0.190 0.000 0.836 83 G HN 0.259 nan 8.290 nan 0.000 0.584 84 N N -1.150 117.498 118.700 -0.086 0.000 2.714 84 N HA -0.094 4.644 4.740 -0.004 0.000 0.250 84 N C 1.803 177.292 175.510 -0.035 0.000 1.117 84 N CA 2.911 55.934 53.050 -0.045 0.000 0.719 84 N CB -1.350 37.109 38.487 -0.047 0.000 1.081 84 N HN 2.705 nan 8.380 nan 0.000 0.557 85 G N -1.024 107.760 108.800 -0.026 0.000 2.168 85 G HA2 -0.392 3.566 3.960 -0.004 0.000 0.257 85 G HA3 -0.392 3.566 3.960 -0.004 0.000 0.257 85 G C 0.101 174.969 174.900 -0.052 0.000 0.997 85 G CA 0.780 45.910 45.100 0.049 0.000 0.708 85 G HN 0.630 nan 8.290 nan 0.000 0.520 86 R N -1.206 119.141 120.500 -0.255 0.000 2.540 86 R HA 0.742 5.080 4.340 -0.004 0.000 0.287 86 R C -0.680 175.211 176.300 -0.681 0.000 0.980 86 R CA -0.498 55.413 56.100 -0.315 0.000 0.966 86 R CB 0.915 31.091 30.300 -0.207 0.000 1.106 86 R HN 0.108 nan 8.270 nan 0.000 0.480 87 F N 0.965 120.549 119.950 -0.608 0.000 2.588 87 F HA 0.345 4.870 4.527 -0.003 0.000 0.314 87 F C -0.322 175.201 175.800 -0.462 0.000 1.069 87 F CA -1.163 56.492 58.000 -0.576 0.000 0.931 87 F CB 1.373 39.967 39.000 -0.676 0.000 1.260 87 F HN 0.207 nan 8.300 nan 0.000 0.465 88 L N 2.500 123.776 121.223 0.089 0.000 2.319 88 L HA 0.336 4.674 4.340 -0.004 0.000 0.280 88 L C -0.397 176.669 176.870 0.327 0.000 1.099 88 L CA 0.050 55.002 54.840 0.186 0.000 0.828 88 L CB 0.334 42.512 42.059 0.199 0.000 1.150 88 L HN 0.456 nan 8.230 nan 0.000 0.442 89 D N 7.197 127.774 120.400 0.295 0.000 2.485 89 D HA 0.299 4.937 4.640 -0.004 0.000 0.221 89 D C -1.925 174.400 176.300 0.041 0.000 1.112 89 D CA -2.075 52.019 54.000 0.156 0.000 0.911 89 D CB 1.465 42.294 40.800 0.048 0.000 1.019 89 D HN 0.378 nan 8.370 nan 0.000 0.516 90 P HA -0.049 nan 4.420 nan 0.000 0.229 90 P C 1.337 178.618 177.300 -0.033 0.000 1.160 90 P CA 0.382 63.480 63.100 -0.004 0.000 0.777 90 P CB 0.584 32.264 31.700 -0.033 0.000 0.814 91 R N 0.781 121.245 120.500 -0.061 0.000 2.062 91 R HA 0.046 4.384 4.340 -0.004 0.000 0.226 91 R C 1.591 177.868 176.300 -0.038 0.000 1.125 91 R CA 1.356 57.429 56.100 -0.046 0.000 0.966 91 R CB -0.465 29.805 30.300 -0.050 0.000 0.861 91 R HN 0.117 nan 8.270 nan 0.000 0.433 92 N N 0.476 119.126 118.700 -0.083 0.000 2.461 92 N HA 0.008 4.746 4.740 -0.004 0.000 0.188 92 N C -0.647 174.797 175.510 -0.110 0.000 1.134 92 N CA 0.146 53.122 53.050 -0.123 0.000 0.878 92 N CB 0.305 38.578 38.487 -0.356 0.000 0.972 92 N HN 0.099 nan 8.380 nan 0.000 0.456 93 K N 0.747 121.112 120.400 -0.058 0.000 3.257 93 K HA -0.179 4.139 4.320 -0.004 0.000 0.270 93 K C -0.726 175.861 176.600 -0.022 0.000 0.984 93 K CA 0.509 56.788 56.287 -0.015 0.000 0.739 93 K CB -1.950 30.558 32.500 0.014 0.000 1.351 93 K HN 0.471 nan 8.250 nan 0.000 0.463 94 I N -3.482 117.062 120.570 -0.044 0.000 3.042 94 I HA 0.592 4.760 4.170 -0.004 0.000 0.310 94 I C 0.194 176.372 176.117 0.101 0.000 1.117 94 I CA -1.081 60.217 61.300 -0.003 0.000 1.003 94 I CB 2.366 40.298 38.000 -0.114 0.000 1.228 94 I HN 0.071 nan 8.210 nan 0.000 0.443 95 S N 2.429 118.197 115.700 0.114 0.000 2.651 95 S HA 0.862 5.330 4.470 -0.004 0.000 0.291 95 S C -0.691 174.049 174.600 0.234 0.000 1.141 95 S CA -0.473 57.795 58.200 0.114 0.000 1.027 95 S CB 1.481 64.693 63.200 0.020 0.000 1.043 95 S HN 0.766 nan 8.310 nan 0.000 0.530 96 F N -1.284 118.707 119.950 0.068 0.000 2.662 96 F HA 0.831 5.356 4.527 -0.004 0.000 0.312 96 F C -0.891 174.991 175.800 0.136 0.000 1.113 96 F CA -1.391 56.661 58.000 0.086 0.000 0.951 96 F CB 1.092 40.138 39.000 0.075 0.000 1.344 96 F HN 0.635 nan 8.300 nan 0.000 0.462 97 K N 1.324 121.865 120.400 0.235 0.000 2.156 97 K HA 0.531 4.849 4.320 -0.004 0.000 0.271 97 K C -2.045 174.741 176.600 0.310 0.000 0.995 97 K CA -0.370 56.003 56.287 0.144 0.000 0.890 97 K CB 0.907 33.470 32.500 0.105 0.000 1.073 97 K HN 0.663 nan 8.250 nan 0.000 0.454 98 F N 3.697 123.670 119.950 0.038 0.000 2.449 98 F HA 0.290 4.815 4.527 -0.004 0.000 0.342 98 F C -0.752 174.956 175.800 -0.154 0.000 1.127 98 F CA -1.254 56.747 58.000 0.001 0.000 0.975 98 F CB 1.260 40.220 39.000 -0.068 0.000 1.146 98 F HN 0.597 nan 8.300 nan 0.000 0.444 99 D N 5.126 125.067 120.400 -0.765 0.000 2.411 99 D HA 0.086 4.724 4.640 -0.004 0.000 0.225 99 D C 1.127 176.868 176.300 -0.933 0.000 1.156 99 D CA 0.190 53.820 54.000 -0.617 0.000 0.874 99 D CB 0.221 40.797 40.800 -0.374 0.000 1.034 99 D HN 0.617 nan 8.370 nan 0.000 0.502 100 H N 3.273 122.039 119.070 -0.506 0.000 2.456 100 H HA -0.076 4.478 4.556 -0.004 0.000 0.296 100 H C 1.700 176.743 175.328 -0.475 0.000 1.079 100 H CA 0.780 56.618 56.048 -0.349 0.000 1.322 100 H CB 0.587 30.382 29.762 0.054 0.000 1.388 100 H HN 0.467 nan 8.280 nan 0.000 0.538 101 L N 0.076 121.071 121.223 -0.381 0.000 2.044 101 L HA -0.093 4.245 4.340 -0.004 0.000 0.205 101 L C 2.475 179.110 176.870 -0.391 0.000 1.075 101 L CA 0.935 55.478 54.840 -0.495 0.000 0.747 101 L CB -0.091 41.634 42.059 -0.557 0.000 0.903 101 L HN 0.099 nan 8.230 nan 0.000 0.435 102 R N 0.249 120.538 120.500 -0.352 0.000 2.297 102 R HA 0.015 4.353 4.340 -0.004 0.000 0.197 102 R C -0.003 176.151 176.300 -0.242 0.000 0.943 102 R CA 0.052 55.999 56.100 -0.255 0.000 1.038 102 R CB 0.170 30.346 30.300 -0.207 0.000 0.957 102 R HN 0.195 nan 8.270 nan 0.000 0.484 103 K N 1.102 121.272 120.400 -0.383 0.000 3.096 103 K HA -0.179 4.138 4.320 -0.004 0.000 0.266 103 K C -0.781 175.738 176.600 -0.135 0.000 1.043 103 K CA 0.863 56.998 56.287 -0.254 0.000 0.758 103 K CB -1.989 30.539 32.500 0.046 0.000 1.260 103 K HN 0.454 nan 8.250 nan 0.000 0.481 104 E N -0.291 119.693 120.200 -0.359 0.000 2.210 104 E HA 0.584 4.931 4.350 -0.004 0.000 0.266 104 E C -0.528 176.068 176.600 -0.006 0.000 0.883 104 E CA -0.579 55.755 56.400 -0.110 0.000 0.761 104 E CB 1.745 31.376 29.700 -0.115 0.000 1.156 104 E HN 0.347 nan 8.360 nan 0.000 0.412 105 A N 2.218 125.135 122.820 0.161 0.000 2.301 105 A HA 0.650 4.967 4.320 -0.004 0.000 0.312 105 A C -0.229 177.445 177.584 0.151 0.000 1.182 105 A CA -0.373 51.824 52.037 0.267 0.000 0.826 105 A CB 0.769 19.833 19.000 0.107 0.000 1.134 105 A HN 0.576 nan 8.150 nan 0.000 0.501 106 S N 0.646 116.465 115.700 0.198 0.000 2.651 106 S HA 0.602 5.070 4.470 -0.004 0.000 0.279 106 S C -0.497 174.205 174.600 0.170 0.000 1.148 106 S CA 0.078 58.356 58.200 0.130 0.000 0.837 106 S CB 1.313 64.559 63.200 0.077 0.000 1.138 106 S HN 1.201 nan 8.310 nan 0.000 0.478 107 D N 0.862 121.338 120.400 0.127 0.000 2.705 107 D HA -0.076 4.562 4.640 -0.004 0.000 0.240 107 D C -2.464 173.934 176.300 0.164 0.000 1.137 107 D CA 0.594 54.668 54.000 0.124 0.000 0.677 107 D CB -0.627 40.231 40.800 0.098 0.000 1.049 107 D HN 0.488 nan 8.370 nan 0.000 0.427 108 P HA 0.108 nan 4.420 nan 0.000 0.271 108 P C -0.678 176.719 177.300 0.162 0.000 1.216 108 P CA 0.306 63.530 63.100 0.206 0.000 0.771 108 P CB 0.855 32.714 31.700 0.266 0.000 0.864 109 Q N 3.124 123.006 119.800 0.136 0.000 2.359 109 Q HA 0.423 4.761 4.340 -0.004 0.000 0.274 109 Q C -2.634 173.418 176.000 0.087 0.000 1.074 109 Q CA -2.357 53.507 55.803 0.102 0.000 0.810 109 Q CB 2.108 30.892 28.738 0.077 0.000 1.342 109 Q HN 0.306 nan 8.270 nan 0.000 0.427 110 P HA -0.023 nan 4.420 nan 0.000 0.267 110 P C -0.929 176.401 177.300 0.050 0.000 1.200 110 P CA 0.285 63.426 63.100 0.067 0.000 0.772 110 P CB 0.560 32.300 31.700 0.066 0.000 0.855 111 E N 1.384 121.609 120.200 0.043 0.000 2.292 111 E HA 0.263 4.611 4.350 -0.004 0.000 0.272 111 E C -1.492 175.129 176.600 0.036 0.000 0.881 111 E CA -0.761 55.661 56.400 0.037 0.000 0.754 111 E CB 0.908 30.632 29.700 0.040 0.000 1.201 111 E HN 0.192 nan 8.360 nan 0.000 0.425 112 D N 2.285 122.705 120.400 0.032 0.000 2.339 112 D HA 0.105 4.743 4.640 -0.004 0.000 0.256 112 D C 0.345 176.667 176.300 0.036 0.000 1.214 112 D CA 0.270 54.289 54.000 0.032 0.000 0.877 112 D CB 0.970 41.787 40.800 0.028 0.000 1.111 112 D HN 0.466 nan 8.370 nan 0.000 0.478 113 T N 0.196 114.773 114.554 0.039 0.000 3.040 113 T HA 0.201 4.548 4.350 -0.004 0.000 0.266 113 T C 0.589 175.317 174.700 0.046 0.000 1.005 113 T CA -0.532 61.596 62.100 0.047 0.000 0.906 113 T CB 0.003 68.900 68.868 0.049 0.000 1.082 113 T HN 0.156 nan 8.240 nan 0.000 0.531 114 E N 2.693 122.917 120.200 0.040 0.000 2.413 114 E HA 0.464 4.812 4.350 -0.004 0.000 0.263 114 E C 0.107 176.732 176.600 0.042 0.000 1.015 114 E CA 0.510 56.934 56.400 0.040 0.000 0.916 114 E CB 0.600 30.320 29.700 0.034 0.000 0.947 114 E HN 0.667 nan 8.360 nan 0.000 0.440 115 S N 0.921 116.650 115.700 0.048 0.000 2.656 115 S HA 0.500 4.968 4.470 -0.004 0.000 0.265 115 S C 0.372 175.006 174.600 0.056 0.000 1.110 115 S CA -0.364 57.864 58.200 0.047 0.000 0.821 115 S CB 0.346 63.575 63.200 0.048 0.000 1.099 115 S HN 0.407 nan 8.310 nan 0.000 0.471 116 A N 0.097 122.946 122.820 0.048 0.000 2.019 116 A HA 0.114 4.431 4.320 -0.004 0.000 0.219 116 A C 1.816 179.448 177.584 0.080 0.000 1.164 116 A CA 1.760 53.829 52.037 0.053 0.000 0.644 116 A CB -0.748 18.267 19.000 0.025 0.000 0.805 116 A HN 1.153 nan 8.150 nan 0.000 0.449 117 L N -1.122 120.146 121.223 0.076 0.000 2.585 117 L HA 0.218 4.556 4.340 -0.004 0.000 0.226 117 L C 1.901 178.868 176.870 0.162 0.000 1.113 117 L CA 1.081 55.984 54.840 0.106 0.000 0.876 117 L CB -0.287 41.808 42.059 0.061 0.000 1.072 117 L HN 0.375 nan 8.230 nan 0.000 0.468 118 K N -0.268 120.206 120.400 0.123 0.000 2.113 118 K HA -0.295 4.023 4.320 -0.004 0.000 0.208 118 K C 2.021 178.691 176.600 0.116 0.000 1.047 118 K CA 2.121 58.471 56.287 0.105 0.000 0.928 118 K CB -0.038 32.507 32.500 0.074 0.000 0.716 118 K HN 0.632 nan 8.250 nan 0.000 0.446 119 Q N -0.737 119.149 119.800 0.144 0.000 2.119 119 Q HA -0.170 4.168 4.340 -0.004 0.000 0.201 119 Q C 1.582 177.628 176.000 0.076 0.000 0.972 119 Q CA 1.523 57.383 55.803 0.094 0.000 0.847 119 Q CB -0.238 28.549 28.738 0.081 0.000 0.903 119 Q HN 0.380 nan 8.270 nan 0.000 0.433 120 W N 1.176 122.475 121.300 -0.002 0.000 2.381 120 W HA 0.025 4.683 4.660 -0.004 0.000 0.301 120 W C 2.609 179.132 176.519 0.007 0.000 1.205 120 W CA 1.046 58.387 57.345 -0.006 0.000 1.285 120 W CB -0.325 29.141 29.460 0.010 0.000 1.133 120 W HN 0.160 nan 8.180 nan 0.000 0.521 121 R N 0.767 121.404 120.500 0.229 0.000 2.083 121 R HA -0.184 4.153 4.340 -0.004 0.000 0.237 121 R C 1.457 177.796 176.300 0.065 0.000 1.137 121 R CA 2.250 58.431 56.100 0.136 0.000 0.951 121 R CB -0.713 29.657 30.300 0.116 0.000 0.851 121 R HN 0.079 nan 8.270 nan 0.000 0.434 122 D N 0.237 120.662 120.400 0.043 0.000 2.117 122 D HA -0.122 4.516 4.640 -0.004 0.000 0.197 122 D C 1.748 178.030 176.300 -0.030 0.000 0.987 122 D CA 1.542 55.543 54.000 0.003 0.000 0.829 122 D CB -0.299 40.500 40.800 -0.002 0.000 0.961 122 D HN 0.379 nan 8.370 nan 0.000 0.460 123 A N 0.242 123.023 122.820 -0.066 0.000 1.877 123 A HA -0.182 4.136 4.320 -0.004 0.000 0.216 123 A C 2.512 180.041 177.584 -0.091 0.000 1.186 123 A CA 1.357 53.318 52.037 -0.126 0.000 0.620 123 A CB -0.935 17.913 19.000 -0.253 0.000 0.822 123 A HN 0.361 nan 8.150 nan 0.000 0.443 124 C N -0.871 118.403 119.300 -0.043 0.000 2.440 124 C HA -0.059 4.399 4.460 -0.004 0.000 0.278 124 C C 2.465 177.455 174.990 0.002 0.000 1.295 124 C CA 1.176 60.188 59.018 -0.010 0.000 1.738 124 C CB -1.149 26.629 27.740 0.064 0.000 1.987 124 C HN 0.753 nan 8.230 nan 0.000 0.492 125 D N 0.411 120.814 120.400 0.005 0.000 2.117 125 D HA -0.125 4.513 4.640 -0.004 0.000 0.197 125 D C 2.327 178.629 176.300 0.002 0.000 0.987 125 D CA 1.678 55.679 54.000 0.002 0.000 0.829 125 D CB -0.176 40.618 40.800 -0.010 0.000 0.961 125 D HN 0.361 nan 8.370 nan 0.000 0.460 126 S N -1.010 114.683 115.700 -0.012 0.000 2.356 126 S HA -0.123 4.345 4.470 -0.004 0.000 0.223 126 S C 2.077 176.676 174.600 -0.001 0.000 1.032 126 S CA 1.567 59.760 58.200 -0.011 0.000 1.005 126 S CB -0.548 62.634 63.200 -0.030 0.000 0.867 126 S HN 0.359 nan 8.310 nan 0.000 0.449 127 A N 1.183 123.994 122.820 -0.015 0.000 1.902 127 A HA -0.006 4.311 4.320 -0.004 0.000 0.217 127 A C 2.160 179.776 177.584 0.054 0.000 1.181 127 A CA 1.662 53.698 52.037 -0.002 0.000 0.623 127 A CB -0.904 18.069 19.000 -0.046 0.000 0.818 127 A HN 0.556 nan 8.150 nan 0.000 0.443 128 L N -0.229 121.024 121.223 0.050 0.000 2.056 128 L HA -0.092 4.246 4.340 -0.004 0.000 0.207 128 L C 2.468 179.433 176.870 0.158 0.000 1.078 128 L CA 2.266 57.175 54.840 0.113 0.000 0.749 128 L CB -0.551 41.557 42.059 0.081 0.000 0.901 128 L HN 0.466 nan 8.230 nan 0.000 0.433 129 R N -0.668 119.884 120.500 0.085 0.000 2.081 129 R HA -0.162 4.176 4.340 -0.004 0.000 0.235 129 R C 2.134 178.471 176.300 0.062 0.000 1.131 129 R CA 1.406 57.544 56.100 0.062 0.000 0.960 129 R CB -0.359 29.962 30.300 0.036 0.000 0.856 129 R HN 0.495 nan 8.270 nan 0.000 0.436 130 A N 0.129 122.992 122.820 0.072 0.000 1.902 130 A HA -0.221 4.097 4.320 -0.004 0.000 0.217 130 A C 1.997 179.650 177.584 0.115 0.000 1.181 130 A CA 1.332 53.410 52.037 0.068 0.000 0.623 130 A CB -0.893 18.141 19.000 0.057 0.000 0.818 130 A HN 0.631 nan 8.150 nan 0.000 0.443 131 Y N 0.706 121.041 120.300 0.057 0.000 2.128 131 Y HA -0.204 4.344 4.550 -0.003 0.000 0.284 131 Y C 2.234 178.255 175.900 0.201 0.000 1.154 131 Y CA 2.063 60.226 58.100 0.106 0.000 1.149 131 Y CB -0.468 37.988 38.460 -0.007 0.000 0.976 131 Y HN 0.057 nan 8.280 nan 0.000 0.505 132 V N 0.908 120.798 119.914 -0.040 0.000 2.323 132 V HA -0.241 3.876 4.120 -0.004 0.000 0.244 132 V C 2.398 178.465 176.094 -0.045 0.000 1.041 132 V CA 2.045 64.297 62.300 -0.079 0.000 1.025 132 V CB -0.546 31.246 31.823 -0.053 0.000 0.656 132 V HN 0.272 nan 8.190 nan 0.000 0.451 133 K N 0.101 120.468 120.400 -0.054 0.000 2.103 133 K HA -0.181 4.137 4.320 -0.004 0.000 0.207 133 K C 1.789 178.333 176.600 -0.095 0.000 1.048 133 K CA 1.526 57.767 56.287 -0.077 0.000 0.930 133 K CB -0.641 31.826 32.500 -0.056 0.000 0.716 133 K HN 0.453 nan 8.250 nan 0.000 0.444 134 D N -0.217 120.129 120.400 -0.090 0.000 2.183 134 D HA -0.080 4.558 4.640 -0.004 0.000 0.203 134 D C 1.614 177.701 176.300 -0.355 0.000 0.969 134 D CA 1.122 55.013 54.000 -0.181 0.000 0.842 134 D CB -0.071 40.640 40.800 -0.147 0.000 0.957 134 D HN 0.373 nan 8.370 nan 0.000 0.484 135 H N -2.228 116.627 119.070 -0.358 0.000 2.648 135 H HA 0.214 4.768 4.556 -0.004 0.000 0.265 135 H C -0.377 174.539 175.328 -0.686 0.000 0.961 135 H CA 0.197 55.918 56.048 -0.546 0.000 1.185 135 H CB 0.352 29.606 29.762 -0.847 0.000 1.449 135 H HN 0.080 nan 8.280 nan 0.000 0.523 136 Y N -0.757 119.384 120.300 -0.265 0.000 2.462 136 Y HA 0.266 4.813 4.550 -0.004 0.000 0.346 136 Y C -1.610 174.146 175.900 -0.241 0.000 0.976 136 Y CA -2.524 55.413 58.100 -0.271 0.000 1.044 136 Y CB 1.778 40.052 38.460 -0.310 0.000 1.230 136 Y HN -0.085 nan 8.280 nan 0.000 0.455 137 P HA -0.068 nan 4.420 nan 0.000 0.215 137 P C -0.566 176.642 177.300 -0.153 0.000 1.157 137 P CA 1.482 64.519 63.100 -0.104 0.000 0.863 137 P CB 0.311 31.967 31.700 -0.075 0.000 0.787 138 N N -1.034 117.540 118.700 -0.210 0.000 2.703 138 N HA 0.335 5.073 4.740 -0.004 0.000 0.283 138 N C -0.217 174.876 175.510 -0.695 0.000 1.851 138 N CA -0.296 52.516 53.050 -0.397 0.000 0.826 138 N CB 0.943 39.255 38.487 -0.291 0.000 1.239 138 N HN -0.010 nan 8.380 nan 0.000 0.495 139 G N 0.076 108.517 108.800 -0.598 0.000 2.504 139 G HA2 0.624 4.582 3.960 -0.004 0.000 0.288 139 G HA3 0.624 4.582 3.960 -0.004 0.000 0.288 139 G C -0.844 173.481 174.900 -0.959 0.000 1.182 139 G CA -0.023 44.696 45.100 -0.634 0.000 0.894 139 G HN 0.145 nan 8.290 nan 0.000 0.521 140 F N -0.787 119.098 119.950 -0.109 0.000 2.599 140 F HA 0.597 5.121 4.527 -0.005 0.000 0.311 140 F C 0.451 176.215 175.800 -0.060 0.000 1.076 140 F CA -0.959 57.002 58.000 -0.066 0.000 0.937 140 F CB 2.066 41.043 39.000 -0.038 0.000 1.282 140 F HN 0.747 nan 8.300 nan 0.000 0.460 141 C N -0.831 118.552 119.300 0.138 0.000 2.994 141 C HA 0.958 5.416 4.460 -0.004 0.000 0.305 141 C C -0.908 174.079 174.990 -0.006 0.000 1.251 141 C CA -0.650 58.405 59.018 0.060 0.000 1.478 141 C CB 1.419 29.192 27.740 0.054 0.000 1.922 141 C HN 0.868 nan 8.230 nan 0.000 0.472 142 T N 1.701 116.203 114.554 -0.086 0.000 2.921 142 T HA 0.633 4.981 4.350 -0.004 0.000 0.297 142 T C -0.871 173.631 174.700 -0.331 0.000 1.013 142 T CA -0.332 61.615 62.100 -0.255 0.000 0.990 142 T CB 1.632 70.292 68.868 -0.346 0.000 1.023 142 T HN 0.793 nan 8.240 nan 0.000 0.447 143 V N 4.054 123.761 119.914 -0.346 0.000 2.448 143 V HA 0.527 4.645 4.120 -0.004 0.000 0.295 143 V C -1.250 174.672 176.094 -0.286 0.000 1.025 143 V CA -0.892 61.284 62.300 -0.207 0.000 0.859 143 V CB 0.895 32.694 31.823 -0.039 0.000 0.988 143 V HN 0.814 nan 8.190 nan 0.000 0.431 144 Y N 1.763 122.081 120.300 0.030 0.000 2.446 144 Y HA 0.758 5.306 4.550 -0.004 0.000 0.338 144 Y C 0.761 176.687 175.900 0.043 0.000 1.055 144 Y CA -0.741 57.378 58.100 0.031 0.000 1.101 144 Y CB 2.173 40.640 38.460 0.011 0.000 1.221 144 Y HN 0.684 nan 8.280 nan 0.000 0.460 145 G N 2.595 111.525 108.800 0.216 0.000 2.502 145 G HA2 0.619 4.576 3.960 -0.004 0.000 0.311 145 G HA3 0.619 4.576 3.960 -0.004 0.000 0.311 145 G C -1.301 173.672 174.900 0.121 0.000 1.270 145 G CA -0.792 44.400 45.100 0.154 0.000 0.948 145 G HN 0.495 nan 8.290 nan 0.000 0.487 146 K N 1.453 121.908 120.400 0.091 0.000 2.443 146 K HA 0.443 4.760 4.320 -0.004 0.000 0.252 146 K C -0.501 176.123 176.600 0.040 0.000 0.933 146 K CA -0.631 55.693 56.287 0.061 0.000 0.792 146 K CB 2.187 34.716 32.500 0.049 0.000 1.185 146 K HN 0.424 nan 8.250 nan 0.000 0.425 147 S N 3.660 119.377 115.700 0.028 0.000 2.405 147 S HA 0.245 4.713 4.470 -0.004 0.000 0.291 147 S C 0.878 175.485 174.600 0.013 0.000 1.137 147 S CA -0.345 57.863 58.200 0.013 0.000 1.061 147 S CB -0.046 63.157 63.200 0.007 0.000 1.001 147 S HN 0.525 nan 8.310 nan 0.000 0.507 148 I N 2.722 123.299 120.570 0.012 0.000 2.726 148 I HA 0.141 4.309 4.170 -0.004 0.000 0.243 148 I C 0.447 176.567 176.117 0.006 0.000 1.082 148 I CA 0.339 61.646 61.300 0.011 0.000 1.447 148 I CB 0.122 38.131 38.000 0.016 0.000 1.250 148 I HN 0.397 nan 8.210 nan 0.000 0.453 149 D N 0.741 121.143 120.400 0.003 0.000 2.894 149 D HA 0.274 4.912 4.640 -0.004 0.000 0.273 149 D C 1.038 177.336 176.300 -0.003 0.000 1.328 149 D CA 0.338 54.337 54.000 -0.000 0.000 0.845 149 D CB 0.548 41.348 40.800 -0.000 0.000 1.072 149 D HN 0.410 nan 8.370 nan 0.000 0.484 150 G N 0.775 109.573 108.800 -0.003 0.000 2.270 150 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.268 150 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.268 150 G C 0.503 175.395 174.900 -0.012 0.000 0.982 150 G CA 0.111 45.207 45.100 -0.007 0.000 0.628 150 G HN 0.442 nan 8.290 nan 0.000 0.544 151 Q N 1.164 120.959 119.800 -0.008 0.000 2.307 151 Q HA 0.274 4.612 4.340 -0.004 0.000 0.259 151 Q C 0.104 176.100 176.000 -0.008 0.000 0.998 151 Q CA -0.341 55.456 55.803 -0.010 0.000 0.923 151 Q CB 0.577 29.314 28.738 -0.002 0.000 1.196 151 Q HN 0.404 nan 8.270 nan 0.000 0.416 152 Q N 2.189 121.974 119.800 -0.025 0.000 2.255 152 Q HA 0.086 4.423 4.340 -0.004 0.000 0.280 152 Q C -0.492 175.513 176.000 0.010 0.000 1.068 152 Q CA 0.653 56.440 55.803 -0.026 0.000 0.911 152 Q CB 0.517 29.201 28.738 -0.090 0.000 1.157 152 Q HN 0.444 nan 8.270 nan 0.000 0.380 153 T N 3.414 117.992 114.554 0.039 0.000 2.879 153 T HA 0.457 4.805 4.350 -0.004 0.000 0.290 153 T C -0.084 174.684 174.700 0.113 0.000 0.993 153 T CA -0.615 61.529 62.100 0.073 0.000 0.975 153 T CB 1.114 70.008 68.868 0.043 0.000 0.981 153 T HN 0.296 nan 8.240 nan 0.000 0.439 154 I N 3.929 124.610 120.570 0.184 0.000 2.331 154 I HA 0.451 4.619 4.170 -0.004 0.000 0.292 154 I C -0.170 176.090 176.117 0.238 0.000 0.998 154 I CA -0.959 60.481 61.300 0.234 0.000 1.267 154 I CB 1.069 39.250 38.000 0.301 0.000 1.386 154 I HN 0.631 nan 8.210 nan 0.000 0.476 155 I N 5.713 126.384 120.570 0.168 0.000 2.411 155 I HA 0.480 4.648 4.170 -0.004 0.000 0.284 155 I C 0.119 176.339 176.117 0.170 0.000 1.012 155 I CA -0.469 60.881 61.300 0.083 0.000 1.119 155 I CB 1.769 39.649 38.000 -0.200 0.000 1.261 155 I HN 0.595 nan 8.210 nan 0.000 0.448 156 A N 5.740 128.699 122.820 0.231 0.000 2.288 156 A HA 0.718 5.036 4.320 -0.004 0.000 0.320 156 A C -0.705 177.027 177.584 0.245 0.000 1.217 156 A CA -0.351 51.825 52.037 0.232 0.000 0.840 156 A CB 0.657 19.843 19.000 0.311 0.000 1.179 156 A HN 0.778 nan 8.150 nan 0.000 0.504 157 C N 2.936 122.319 119.300 0.137 0.000 2.379 157 C HA 0.700 5.158 4.460 -0.004 0.000 0.323 157 C C -0.052 175.022 174.990 0.141 0.000 1.262 157 C CA -0.431 58.630 59.018 0.071 0.000 1.581 157 C CB -0.121 27.400 27.740 -0.366 0.000 2.221 157 C HN 0.732 nan 8.230 nan 0.000 0.497 158 I N 2.953 123.727 120.570 0.340 0.000 2.509 158 I HA 0.518 4.686 4.170 -0.004 0.000 0.293 158 I C -0.296 176.058 176.117 0.395 0.000 1.020 158 I CA -0.154 61.304 61.300 0.263 0.000 1.088 158 I CB 1.639 39.777 38.000 0.230 0.000 1.267 158 I HN 0.575 nan 8.210 nan 0.000 0.430 159 E N 4.261 124.609 120.200 0.247 0.000 2.314 159 E HA 0.584 4.932 4.350 -0.004 0.000 0.272 159 E C -1.847 174.835 176.600 0.137 0.000 0.884 159 E CA -0.383 56.221 56.400 0.340 0.000 0.753 159 E CB 2.525 32.488 29.700 0.438 0.000 1.213 159 E HN 0.510 nan 8.360 nan 0.000 0.432 160 S N 2.959 118.786 115.700 0.212 0.000 2.603 160 S HA 0.508 4.975 4.470 -0.004 0.000 0.274 160 S C -1.583 173.152 174.600 0.225 0.000 1.168 160 S CA -0.629 57.629 58.200 0.096 0.000 0.963 160 S CB 0.321 63.565 63.200 0.073 0.000 1.078 160 S HN 0.648 nan 8.310 nan 0.000 0.477 161 H N 1.518 120.627 119.070 0.065 0.000 2.894 161 H HA 0.807 5.360 4.556 -0.006 0.000 0.368 161 H C -1.293 173.975 175.328 -0.099 0.000 1.181 161 H CA -0.829 55.211 56.048 -0.013 0.000 1.146 161 H CB 1.116 30.734 29.762 -0.239 0.000 1.839 161 H HN 0.358 nan 8.280 nan 0.000 0.557 162 Q N 1.745 121.637 119.800 0.153 0.000 2.269 162 Q HA 0.266 4.604 4.340 -0.004 0.000 0.263 162 Q C -1.671 174.538 176.000 0.349 0.000 0.983 162 Q CA -0.508 55.399 55.803 0.173 0.000 0.777 162 Q CB 2.135 31.096 28.738 0.372 0.000 1.273 162 Q HN 0.524 nan 8.270 nan 0.000 0.440 163 F N 1.863 121.927 119.950 0.191 0.000 2.402 163 F HA 0.376 4.899 4.527 -0.008 0.000 0.355 163 F C 0.769 176.414 175.800 -0.259 0.000 1.123 163 F CA -0.772 57.239 58.000 0.019 0.000 1.021 163 F CB 1.326 40.385 39.000 0.098 0.000 1.160 163 F HN 0.305 nan 8.300 nan 0.000 0.451 164 Q N 4.861 124.409 119.800 -0.421 0.000 2.656 164 Q HA 0.177 4.515 4.340 -0.004 0.000 0.389 164 Q C -1.852 173.805 176.000 -0.571 0.000 0.883 164 Q CA -1.485 53.902 55.803 -0.693 0.000 1.056 164 Q CB 1.476 29.354 28.738 -1.434 0.000 1.391 164 Q HN 0.313 nan 8.270 nan 0.000 0.399 165 P HA -0.193 nan 4.420 nan 0.000 0.218 165 P C 0.783 177.781 177.300 -0.503 0.000 1.146 165 P CA 1.181 64.131 63.100 -0.250 0.000 0.813 165 P CB 0.361 31.999 31.700 -0.105 0.000 0.778 166 K N -0.474 119.653 120.400 -0.455 0.000 2.288 166 K HA -0.018 4.300 4.320 -0.004 0.000 0.201 166 K C 1.024 177.234 176.600 -0.650 0.000 1.048 166 K CA 0.881 56.855 56.287 -0.521 0.000 0.956 166 K CB -0.335 31.992 32.500 -0.289 0.000 0.746 166 K HN 0.262 nan 8.250 nan 0.000 0.461 167 N N 0.038 118.413 118.700 -0.540 0.000 2.251 167 N HA 0.112 4.849 4.740 -0.004 0.000 0.217 167 N C -1.012 174.370 175.510 -0.213 0.000 1.124 167 N CA -0.223 52.665 53.050 -0.271 0.000 0.843 167 N CB 0.240 38.706 38.487 -0.035 0.000 1.024 167 N HN -0.035 nan 8.380 nan 0.000 0.501 168 F N 0.213 119.841 119.950 -0.538 0.000 3.074 168 F HA -0.228 4.302 4.527 0.005 0.000 0.287 168 F C -0.405 174.793 175.800 -1.003 0.000 0.932 168 F CA 0.300 57.616 58.000 -1.141 0.000 0.995 168 F CB -1.941 36.370 39.000 -1.148 0.000 0.966 168 F HN 0.293 nan 8.300 nan 0.000 0.721 169 W N -0.865 120.240 121.300 -0.326 0.000 3.275 169 W HA 0.710 5.374 4.660 0.008 0.000 0.306 169 W C -1.404 175.263 176.519 0.246 0.000 1.259 169 W CA -0.846 56.526 57.345 0.045 0.000 1.194 169 W CB 1.276 30.835 29.460 0.166 0.000 1.375 169 W HN -0.106 nan 8.180 nan 0.000 0.564 170 N N 0.214 119.356 118.700 0.737 0.000 2.396 170 N HA 0.648 5.386 4.740 -0.004 0.000 0.275 170 N C -1.146 174.821 175.510 0.761 0.000 1.218 170 N CA -0.456 53.003 53.050 0.683 0.000 0.812 170 N CB 2.364 41.107 38.487 0.428 0.000 1.592 170 N HN 0.820 nan 8.380 nan 0.000 0.480 171 G N 0.008 109.268 108.800 0.767 0.000 2.718 171 G HA2 0.669 4.627 3.960 -0.004 0.000 0.295 171 G HA3 0.669 4.627 3.960 -0.004 0.000 0.295 171 G C -1.472 173.760 174.900 0.554 0.000 1.421 171 G CA -0.521 44.928 45.100 0.582 0.000 0.902 171 G HN 0.534 nan 8.290 nan 0.000 0.501 172 R N 0.427 121.201 120.500 0.458 0.000 2.548 172 R HA 0.433 4.771 4.340 -0.004 0.000 0.280 172 R C -1.880 174.665 176.300 0.409 0.000 1.061 172 R CA -0.913 55.451 56.100 0.440 0.000 0.915 172 R CB 1.992 32.536 30.300 0.406 0.000 1.210 172 R HN 0.575 nan 8.270 nan 0.000 0.442 173 W N 5.914 127.364 121.300 0.250 0.000 2.520 173 W HA 0.551 5.208 4.660 -0.005 0.000 0.323 173 W C -1.362 175.282 176.519 0.208 0.000 1.062 173 W CA -0.822 56.673 57.345 0.251 0.000 1.215 173 W CB 1.350 31.007 29.460 0.329 0.000 1.340 173 W HN 0.617 nan 8.180 nan 0.000 0.516 174 R N 3.542 124.105 120.500 0.105 0.000 2.575 174 R HA 0.477 4.815 4.340 -0.004 0.000 0.293 174 R C -0.655 175.712 176.300 0.111 0.000 0.983 174 R CA -0.528 55.686 56.100 0.190 0.000 0.887 174 R CB 2.326 32.489 30.300 -0.229 0.000 1.184 174 R HN 0.474 nan 8.270 nan 0.000 0.445 175 S N 0.749 116.756 115.700 0.512 0.000 2.570 175 S HA 0.516 4.983 4.470 -0.004 0.000 0.286 175 S C -0.922 173.975 174.600 0.494 0.000 1.099 175 S CA -0.988 57.460 58.200 0.414 0.000 0.913 175 S CB 2.536 66.144 63.200 0.680 0.000 1.085 175 S HN 0.652 nan 8.310 nan 0.000 0.480 176 E N 0.835 121.156 120.200 0.202 0.000 2.260 176 E HA 0.425 4.772 4.350 -0.004 0.000 0.266 176 E C -2.186 174.357 176.600 -0.096 0.000 0.887 176 E CA -0.529 56.002 56.400 0.219 0.000 0.777 176 E CB 1.187 31.073 29.700 0.310 0.000 1.205 176 E HN 0.738 nan 8.360 nan 0.000 0.414 177 W N 4.059 125.344 121.300 -0.025 0.000 2.619 177 W HA 0.422 5.079 4.660 -0.004 0.000 0.327 177 W C -0.454 175.818 176.519 -0.411 0.000 1.027 177 W CA -0.709 56.475 57.345 -0.268 0.000 1.233 177 W CB 1.701 31.020 29.460 -0.235 0.000 1.370 177 W HN 0.211 nan 8.180 nan 0.000 0.453 178 K N 3.502 123.700 120.400 -0.336 0.000 2.274 178 K HA 0.558 4.876 4.320 -0.004 0.000 0.262 178 K C -1.338 174.980 176.600 -0.470 0.000 0.961 178 K CA -0.828 55.295 56.287 -0.273 0.000 0.833 178 K CB 1.463 33.873 32.500 -0.150 0.000 1.102 178 K HN 0.233 nan 8.250 nan 0.000 0.436 179 F N 1.095 120.978 119.950 -0.111 0.000 2.445 179 F HA 0.225 4.749 4.527 -0.004 0.000 0.348 179 F C 0.221 175.988 175.800 -0.055 0.000 1.125 179 F CA -0.905 56.978 58.000 -0.195 0.000 0.983 179 F CB 1.860 40.496 39.000 -0.606 0.000 1.198 179 F HN 0.257 nan 8.300 nan 0.000 0.436 180 T N 4.971 119.598 114.554 0.121 0.000 2.727 180 T HA 0.310 4.658 4.350 -0.004 0.000 0.298 180 T C 0.558 175.321 174.700 0.105 0.000 0.942 180 T CA -0.403 61.749 62.100 0.088 0.000 0.997 180 T CB 0.321 69.214 68.868 0.041 0.000 0.917 180 T HN 0.248 nan 8.240 nan 0.000 0.487 181 I N 5.149 125.766 120.570 0.079 0.000 2.270 181 I HA 0.095 4.263 4.170 -0.004 0.000 0.294 181 I C 1.216 177.310 176.117 -0.039 0.000 1.164 181 I CA -0.175 61.142 61.300 0.029 0.000 1.680 181 I CB -1.687 36.254 38.000 -0.098 0.000 1.494 181 I HN 0.578 nan 8.210 nan 0.000 0.767 182 T N 2.149 116.708 114.554 0.010 0.000 3.145 182 T HA 0.402 4.750 4.350 -0.004 0.000 0.348 182 T C -2.397 172.303 174.700 -0.001 0.000 1.299 182 T CA -2.086 60.010 62.100 -0.007 0.000 1.037 182 T CB 0.340 69.215 68.868 0.012 0.000 1.122 182 T HN 0.104 nan 8.240 nan 0.000 0.600 183 P HA 0.041 nan 4.420 nan 0.000 0.263 183 P C -1.422 175.882 177.300 0.007 0.000 1.168 183 P CA -0.799 62.295 63.100 -0.011 0.000 0.759 183 P CB 0.330 32.009 31.700 -0.035 0.000 0.782 184 P HA 0.046 nan 4.420 nan 0.000 0.252 184 P C -0.087 177.247 177.300 0.057 0.000 1.218 184 P CA 0.744 63.866 63.100 0.036 0.000 0.807 184 P CB 0.626 32.346 31.700 0.033 0.000 1.072 185 T N 0.414 115.005 114.554 0.061 0.000 2.864 185 T HA 0.647 4.994 4.350 -0.004 0.000 0.310 185 T C -0.627 174.135 174.700 0.105 0.000 1.040 185 T CA -0.561 61.590 62.100 0.085 0.000 0.977 185 T CB 0.104 69.014 68.868 0.070 0.000 0.976 185 T HN 0.056 nan 8.240 nan 0.000 0.459 186 A N 5.297 128.215 122.820 0.164 0.000 2.328 186 A HA 0.625 4.943 4.320 -0.004 0.000 0.284 186 A C 0.264 177.962 177.584 0.189 0.000 1.160 186 A CA -0.580 51.579 52.037 0.203 0.000 0.818 186 A CB 0.475 19.685 19.000 0.350 0.000 1.087 186 A HN 0.749 nan 8.150 nan 0.000 0.504 187 Q N 0.989 120.864 119.800 0.125 0.000 2.235 187 Q HA 0.493 4.831 4.340 -0.004 0.000 0.250 187 Q C -0.784 175.242 176.000 0.044 0.000 0.909 187 Q CA -0.277 55.573 55.803 0.079 0.000 0.910 187 Q CB 1.830 30.591 28.738 0.039 0.000 1.223 187 Q HN 0.448 nan 8.270 nan 0.000 0.432 188 V N 0.972 120.893 119.914 0.013 0.000 2.540 188 V HA 0.802 4.920 4.120 -0.004 0.000 0.302 188 V C -0.674 175.348 176.094 -0.120 0.000 1.035 188 V CA -0.827 61.413 62.300 -0.101 0.000 0.873 188 V CB 1.741 33.570 31.823 0.009 0.000 0.992 188 V HN 0.823 nan 8.190 nan 0.000 0.428 189 A N 3.669 126.353 122.820 -0.226 0.000 2.398 189 A HA 1.008 5.326 4.320 -0.004 0.000 0.301 189 A C -0.450 176.895 177.584 -0.397 0.000 1.041 189 A CA -0.122 51.771 52.037 -0.240 0.000 0.711 189 A CB 1.790 20.689 19.000 -0.169 0.000 1.240 189 A HN 1.497 nan 8.150 nan 0.000 0.420 190 A N 0.819 123.309 122.820 -0.550 0.000 2.515 190 A HA 0.872 5.190 4.320 -0.004 0.000 0.296 190 A C -1.326 175.899 177.584 -0.598 0.000 1.094 190 A CA -0.553 50.961 52.037 -0.871 0.000 0.718 190 A CB 1.722 19.501 19.000 -2.035 0.000 1.307 190 A HN 2.106 nan 8.150 nan 0.000 0.408 191 V N 2.112 121.705 119.914 -0.534 0.000 2.623 191 V HA 0.632 4.750 4.120 -0.004 0.000 0.304 191 V C -1.452 174.421 176.094 -0.368 0.000 1.054 191 V CA -0.565 61.513 62.300 -0.370 0.000 0.882 191 V CB 1.330 33.020 31.823 -0.221 0.000 1.002 191 V HN 0.772 nan 8.190 nan 0.000 0.424 192 L N 6.644 127.612 121.223 -0.424 0.000 2.307 192 L HA 0.700 5.037 4.340 -0.004 0.000 0.284 192 L C -0.243 176.373 176.870 -0.424 0.000 1.023 192 L CA -0.632 53.925 54.840 -0.472 0.000 0.810 192 L CB 1.655 43.299 42.059 -0.692 0.000 1.231 192 L HN 0.522 nan 8.230 nan 0.000 0.423 193 K N 4.070 124.219 120.400 -0.419 0.000 2.464 193 K HA 0.752 5.070 4.320 -0.004 0.000 0.253 193 K C -1.371 175.079 176.600 -0.251 0.000 0.933 193 K CA -0.604 55.545 56.287 -0.230 0.000 0.801 193 K CB 3.132 35.520 32.500 -0.188 0.000 1.271 193 K HN 0.424 nan 8.250 nan 0.000 0.430 194 I N 1.511 122.045 120.570 -0.060 0.000 2.647 194 I HA 0.296 4.464 4.170 -0.004 0.000 0.295 194 I C -1.067 175.103 176.117 0.088 0.000 1.078 194 I CA -0.708 60.608 61.300 0.026 0.000 1.048 194 I CB 2.516 40.553 38.000 0.063 0.000 1.239 194 I HN 0.518 nan 8.210 nan 0.000 0.421 195 Q N 4.691 124.582 119.800 0.152 0.000 2.271 195 Q HA 0.705 5.043 4.340 -0.004 0.000 0.268 195 Q C -2.225 173.927 176.000 0.254 0.000 1.021 195 Q CA -0.552 55.355 55.803 0.173 0.000 0.802 195 Q CB 2.753 31.578 28.738 0.144 0.000 1.282 195 Q HN 0.515 nan 8.270 nan 0.000 0.431 196 V N 3.549 123.620 119.914 0.262 0.000 2.709 196 V HA 0.474 4.592 4.120 -0.004 0.000 0.308 196 V C -1.051 175.282 176.094 0.397 0.000 1.062 196 V CA -0.655 61.844 62.300 0.333 0.000 0.901 196 V CB 1.976 33.958 31.823 0.266 0.000 1.003 196 V HN 0.840 nan 8.190 nan 0.000 0.425 197 H N 3.860 123.148 119.070 0.363 0.000 2.689 197 H HA 0.511 5.065 4.556 -0.004 0.000 0.346 197 H C -2.231 173.437 175.328 0.566 0.000 1.037 197 H CA -0.504 55.775 56.048 0.384 0.000 1.234 197 H CB 1.827 31.766 29.762 0.294 0.000 1.572 197 H HN 0.718 nan 8.280 nan 0.000 0.524 198 Y N 6.085 126.526 120.300 0.235 0.000 2.376 198 Y HA 0.235 4.785 4.550 -0.001 0.000 0.340 198 Y C -1.229 174.724 175.900 0.088 0.000 0.965 198 Y CA -0.706 57.483 58.100 0.147 0.000 1.078 198 Y CB 0.929 39.456 38.460 0.112 0.000 1.193 198 Y HN 0.685 nan 8.280 nan 0.000 0.452 199 Y N 2.196 122.177 120.300 -0.532 0.000 2.777 199 Y HA 0.403 4.949 4.550 -0.007 0.000 0.248 199 Y C -0.528 175.163 175.900 -0.349 0.000 1.127 199 Y CA -0.892 57.024 58.100 -0.306 0.000 1.149 199 Y CB -0.299 37.989 38.460 -0.286 0.000 1.230 199 Y HN 0.528 nan 8.280 nan 0.000 0.586 200 E N 2.646 122.356 120.200 -0.816 0.000 2.217 200 E HA 0.085 4.433 4.350 -0.004 0.000 0.279 200 E C -0.270 176.149 176.600 -0.302 0.000 1.068 200 E CA 0.235 56.137 56.400 -0.830 0.000 0.882 200 E CB 0.142 29.340 29.700 -0.837 0.000 1.039 200 E HN 0.450 nan 8.360 nan 0.000 0.418 201 D N 2.640 122.879 120.400 -0.269 0.000 3.041 201 D HA -0.178 4.460 4.640 -0.004 0.000 0.220 201 D C 0.023 176.323 176.300 -0.001 0.000 1.157 201 D CA 1.370 55.310 54.000 -0.101 0.000 0.876 201 D CB -1.280 39.480 40.800 -0.067 0.000 1.107 201 D HN 0.722 nan 8.370 nan 0.000 0.422 202 G N -0.209 108.611 108.800 0.034 0.000 2.360 202 G HA2 0.398 4.356 3.960 -0.004 0.000 0.276 202 G HA3 0.398 4.356 3.960 -0.004 0.000 0.276 202 G C -1.758 173.249 174.900 0.178 0.000 1.256 202 G CA -0.111 45.052 45.100 0.104 0.000 0.890 202 G HN 0.228 nan 8.290 nan 0.000 0.486 203 N N -0.647 118.180 118.700 0.211 0.000 2.699 203 N HA 0.494 5.232 4.740 -0.004 0.000 0.271 203 N C -1.647 174.027 175.510 0.272 0.000 1.216 203 N CA -0.254 52.977 53.050 0.301 0.000 0.844 203 N CB 1.717 40.355 38.487 0.251 0.000 1.462 203 N HN 0.568 nan 8.380 nan 0.000 0.555 204 V N 3.332 123.453 119.914 0.346 0.000 2.487 204 V HA 0.559 4.676 4.120 -0.004 0.000 0.298 204 V C -0.413 175.887 176.094 0.344 0.000 1.028 204 V CA -0.513 61.953 62.300 0.276 0.000 0.860 204 V CB 1.729 33.690 31.823 0.230 0.000 0.991 204 V HN 0.561 nan 8.190 nan 0.000 0.427 205 Q N 3.136 123.079 119.800 0.239 0.000 2.372 205 Q HA 0.609 4.947 4.340 -0.004 0.000 0.273 205 Q C -1.399 174.690 176.000 0.150 0.000 1.078 205 Q CA -0.889 55.047 55.803 0.223 0.000 0.806 205 Q CB 3.265 32.097 28.738 0.157 0.000 1.332 205 Q HN 0.641 nan 8.270 nan 0.000 0.435 206 L N 2.279 123.598 121.223 0.160 0.000 2.289 206 L HA 0.574 4.912 4.340 -0.004 0.000 0.285 206 L C -1.430 175.499 176.870 0.098 0.000 1.049 206 L CA -0.426 54.479 54.840 0.109 0.000 0.804 206 L CB 1.488 43.629 42.059 0.137 0.000 1.195 206 L HN 0.399 nan 8.230 nan 0.000 0.428 207 V N 4.267 124.217 119.914 0.060 0.000 2.483 207 V HA 0.666 4.784 4.120 -0.004 0.000 0.297 207 V C -0.376 175.750 176.094 0.054 0.000 1.027 207 V CA -0.383 61.952 62.300 0.058 0.000 0.855 207 V CB 1.517 33.363 31.823 0.038 0.000 0.995 207 V HN 0.832 nan 8.190 nan 0.000 0.424 208 S N 3.604 119.348 115.700 0.073 0.000 2.541 208 S HA 0.764 5.231 4.470 -0.004 0.000 0.280 208 S C -1.282 173.404 174.600 0.143 0.000 1.112 208 S CA -0.581 57.671 58.200 0.086 0.000 0.925 208 S CB 1.202 64.448 63.200 0.077 0.000 1.067 208 S HN 1.072 nan 8.310 nan 0.000 0.479 209 H N 1.816 120.889 119.070 0.005 0.000 3.012 209 H HA 0.617 5.171 4.556 -0.004 0.000 0.367 209 H C -1.691 173.528 175.328 -0.182 0.000 1.211 209 H CA -0.821 55.161 56.048 -0.110 0.000 1.139 209 H CB 1.631 31.310 29.762 -0.140 0.000 1.838 209 H HN 0.602 nan 8.280 nan 0.000 0.550 210 K N 2.156 122.290 120.400 -0.444 0.000 2.468 210 K HA 0.242 4.560 4.320 -0.004 0.000 0.252 210 K C -1.585 174.810 176.600 -0.341 0.000 0.932 210 K CA -0.661 55.333 56.287 -0.489 0.000 0.794 210 K CB 2.096 34.167 32.500 -0.714 0.000 1.241 210 K HN 0.638 nan 8.250 nan 0.000 0.428 211 D N 3.833 124.099 120.400 -0.224 0.000 2.175 211 D HA 0.363 5.001 4.640 -0.004 0.000 0.248 211 D C -0.105 176.066 176.300 -0.215 0.000 1.047 211 D CA -0.313 53.568 54.000 -0.198 0.000 0.883 211 D CB 1.373 42.107 40.800 -0.110 0.000 1.180 211 D HN 0.312 nan 8.370 nan 0.000 0.438 212 I N 1.203 121.609 120.570 -0.272 0.000 2.509 212 I HA 0.268 4.436 4.170 -0.004 0.000 0.293 212 I C -0.066 175.952 176.117 -0.166 0.000 1.020 212 I CA -0.647 60.522 61.300 -0.218 0.000 1.088 212 I CB 1.714 39.508 38.000 -0.343 0.000 1.267 212 I HN 0.301 nan 8.210 nan 0.000 0.430 213 Q N 4.310 124.067 119.800 -0.072 0.000 2.321 213 Q HA 0.546 4.884 4.340 -0.004 0.000 0.270 213 Q C -1.773 174.239 176.000 0.020 0.000 1.032 213 Q CA -0.347 55.432 55.803 -0.039 0.000 0.784 213 Q CB 2.550 31.269 28.738 -0.032 0.000 1.264 213 Q HN 0.679 nan 8.270 nan 0.000 0.448 214 D N 0.631 121.059 120.400 0.046 0.000 2.825 214 D HA 0.565 5.203 4.640 -0.004 0.000 0.327 214 D C -1.513 174.848 176.300 0.101 0.000 1.277 214 D CA -0.262 53.792 54.000 0.090 0.000 0.950 214 D CB 2.324 43.210 40.800 0.144 0.000 1.438 214 D HN 0.436 nan 8.370 nan 0.000 0.526 215 S N -0.608 115.171 115.700 0.132 0.000 2.556 215 S HA 0.705 5.173 4.470 -0.004 0.000 0.271 215 S C -1.672 173.045 174.600 0.194 0.000 1.135 215 S CA -0.570 57.718 58.200 0.147 0.000 0.858 215 S CB 1.762 65.026 63.200 0.107 0.000 1.114 215 S HN 0.391 nan 8.310 nan 0.000 0.468 216 V N 2.828 122.886 119.914 0.240 0.000 3.012 216 V HA 0.545 4.663 4.120 -0.004 0.000 0.307 216 V C -1.680 174.530 176.094 0.194 0.000 1.166 216 V CA -0.657 61.789 62.300 0.244 0.000 0.974 216 V CB 2.192 34.246 31.823 0.385 0.000 1.040 216 V HN 0.807 nan 8.190 nan 0.000 0.428 217 Q N 3.160 123.033 119.800 0.121 0.000 2.297 217 Q HA 0.352 4.690 4.340 -0.004 0.000 0.267 217 Q C -0.458 175.587 176.000 0.076 0.000 1.006 217 Q CA 0.038 55.893 55.803 0.086 0.000 0.896 217 Q CB 1.476 30.247 28.738 0.054 0.000 1.186 217 Q HN 0.650 nan 8.270 nan 0.000 0.392 218 V N 3.302 123.271 119.914 0.093 0.000 2.427 218 V HA 0.149 4.267 4.120 -0.004 0.000 0.268 218 V C 1.042 177.203 176.094 0.112 0.000 1.046 218 V CA 0.237 62.605 62.300 0.114 0.000 0.970 218 V CB 0.520 32.406 31.823 0.106 0.000 1.001 218 V HN 0.953 nan 8.190 nan 0.000 0.476 219 S N 3.939 119.704 115.700 0.109 0.000 3.896 219 S HA 0.424 4.892 4.470 -0.004 0.000 0.187 219 S C 0.649 175.312 174.600 0.104 0.000 1.007 219 S CA 0.263 58.505 58.200 0.069 0.000 1.499 219 S CB 0.629 63.825 63.200 -0.008 0.000 0.986 219 S HN 0.798 nan 8.310 nan 0.000 0.827 220 S N 1.695 117.363 115.700 -0.052 0.000 2.669 220 S HA 0.322 4.790 4.470 -0.004 0.000 0.270 220 S C 0.793 175.025 174.600 -0.613 0.000 1.225 220 S CA 0.161 58.247 58.200 -0.189 0.000 0.991 220 S CB 0.742 63.827 63.200 -0.192 0.000 0.987 220 S HN 0.726 nan 8.310 nan 0.000 0.552 221 D N 1.150 120.866 120.400 -1.140 0.000 2.104 221 D HA -0.210 4.428 4.640 -0.004 0.000 0.194 221 D C 2.047 177.839 176.300 -0.846 0.000 0.994 221 D CA 2.071 55.039 54.000 -1.719 0.000 0.830 221 D CB -1.379 38.320 40.800 -1.835 0.000 0.959 221 D HN 0.570 nan 8.370 nan 0.000 0.452 222 V N -1.337 118.252 119.914 -0.543 0.000 2.427 222 V HA -0.199 3.919 4.120 -0.004 0.000 0.248 222 V C 2.599 178.504 176.094 -0.316 0.000 1.051 222 V CA 1.920 64.007 62.300 -0.354 0.000 1.048 222 V CB -1.220 30.457 31.823 -0.243 0.000 0.666 222 V HN 0.127 nan 8.190 nan 0.000 0.456 223 Q N 1.223 120.837 119.800 -0.311 0.000 2.062 223 Q HA -0.075 4.263 4.340 -0.004 0.000 0.196 223 Q C 2.243 178.050 176.000 -0.321 0.000 0.967 223 Q CA 2.560 58.214 55.803 -0.248 0.000 0.832 223 Q CB -0.926 27.706 28.738 -0.176 0.000 0.899 223 Q HN 0.673 nan 8.270 nan 0.000 0.442 224 T N 0.662 114.963 114.554 -0.421 0.000 2.699 224 T HA -0.215 4.133 4.350 -0.004 0.000 0.268 224 T C 1.731 175.846 174.700 -0.975 0.000 1.036 224 T CA 1.572 63.286 62.100 -0.643 0.000 1.147 224 T CB -0.700 67.887 68.868 -0.468 0.000 0.862 224 T HN 0.473 nan 8.240 nan 0.000 0.446 225 A N 1.822 124.236 122.820 -0.677 0.000 1.883 225 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 225 A C 2.268 179.674 177.584 -0.297 0.000 1.186 225 A CA 1.742 53.509 52.037 -0.451 0.000 0.624 225 A CB -0.470 18.357 19.000 -0.289 0.000 0.822 225 A HN 0.502 nan 8.150 nan 0.000 0.444 226 K N -0.611 119.635 120.400 -0.257 0.000 2.057 226 K HA -0.127 4.191 4.320 -0.004 0.000 0.207 226 K C 1.905 178.428 176.600 -0.128 0.000 1.049 226 K CA 1.305 57.498 56.287 -0.157 0.000 0.931 226 K CB -0.138 32.284 32.500 -0.129 0.000 0.714 226 K HN 0.371 nan 8.250 nan 0.000 0.440 227 E N 0.354 120.458 120.200 -0.160 0.000 2.106 227 E HA -0.117 4.231 4.350 -0.004 0.000 0.192 227 E C 1.959 178.601 176.600 0.070 0.000 0.984 227 E CA 0.954 57.316 56.400 -0.064 0.000 0.806 227 E CB -0.154 29.499 29.700 -0.079 0.000 0.750 227 E HN 0.197 nan 8.360 nan 0.000 0.458 228 F N 0.664 120.505 119.950 -0.181 0.000 2.102 228 F HA -0.143 4.381 4.527 -0.004 0.000 0.298 228 F C 2.322 177.959 175.800 -0.272 0.000 1.105 228 F CA 0.456 58.299 58.000 -0.261 0.000 1.239 228 F CB -0.974 37.600 39.000 -0.710 0.000 0.991 228 F HN 0.014 nan 8.300 nan 0.000 0.474 229 I N 0.114 120.627 120.570 -0.096 0.000 2.394 229 I HA -0.228 3.940 4.170 -0.004 0.000 0.251 229 I C 2.259 178.188 176.117 -0.314 0.000 1.136 229 I CA 1.187 62.313 61.300 -0.291 0.000 1.425 229 I CB -0.735 37.135 38.000 -0.217 0.000 1.079 229 I HN 0.028 nan 8.210 nan 0.000 0.425 230 K N 0.089 120.402 120.400 -0.146 0.000 2.057 230 K HA -0.098 4.220 4.320 -0.004 0.000 0.207 230 K C 2.158 178.701 176.600 -0.096 0.000 1.049 230 K CA 1.354 57.586 56.287 -0.092 0.000 0.931 230 K CB -0.187 32.297 32.500 -0.027 0.000 0.714 230 K HN 0.251 nan 8.250 nan 0.000 0.440 231 I N 0.986 121.509 120.570 -0.077 0.000 2.179 231 I HA -0.306 3.862 4.170 -0.004 0.000 0.242 231 I C 2.171 178.163 176.117 -0.209 0.000 1.088 231 I CA 1.257 62.531 61.300 -0.043 0.000 1.357 231 I CB -0.231 37.811 38.000 0.070 0.000 1.051 231 I HN 0.149 nan 8.210 nan 0.000 0.409 232 I N 0.494 120.713 120.570 -0.585 0.000 2.127 232 I HA -0.340 3.828 4.170 -0.004 0.000 0.241 232 I C 2.650 178.530 176.117 -0.394 0.000 1.075 232 I CA 1.736 62.475 61.300 -0.936 0.000 1.334 232 I CB -0.509 36.715 38.000 -1.292 0.000 1.040 232 I HN 0.324 nan 8.210 nan 0.000 0.405 233 E N 1.207 121.143 120.200 -0.440 0.000 2.077 233 E HA -0.254 4.094 4.350 -0.004 0.000 0.193 233 E C 1.964 178.599 176.600 0.059 0.000 0.989 233 E CA 1.467 57.788 56.400 -0.131 0.000 0.800 233 E CB 0.043 29.704 29.700 -0.065 0.000 0.746 233 E HN 0.417 nan 8.360 nan 0.000 0.452 234 N N 0.458 119.185 118.700 0.044 0.000 2.084 234 N HA -0.147 4.591 4.740 -0.004 0.000 0.190 234 N C 1.639 177.252 175.510 0.172 0.000 1.030 234 N CA 1.502 54.615 53.050 0.105 0.000 0.849 234 N CB -0.491 38.047 38.487 0.085 0.000 1.012 234 N HN 0.276 nan 8.380 nan 0.000 0.423 235 A N 1.284 124.236 122.820 0.219 0.000 1.897 235 A HA -0.088 4.230 4.320 -0.004 0.000 0.215 235 A C 2.058 179.889 177.584 0.412 0.000 1.181 235 A CA 1.208 53.438 52.037 0.322 0.000 0.620 235 A CB -0.399 18.887 19.000 0.476 0.000 0.821 235 A HN 0.333 nan 8.150 nan 0.000 0.443 236 E N 0.042 120.529 120.200 0.479 0.000 2.106 236 E HA -0.160 4.188 4.350 -0.004 0.000 0.192 236 E C 1.695 178.568 176.600 0.456 0.000 0.984 236 E CA 0.948 57.723 56.400 0.624 0.000 0.806 236 E CB -0.236 29.875 29.700 0.684 0.000 0.750 236 E HN 0.503 nan 8.360 nan 0.000 0.458 237 N N 1.134 120.010 118.700 0.294 0.000 2.069 237 N HA -0.183 4.555 4.740 -0.004 0.000 0.191 237 N C 1.754 177.393 175.510 0.215 0.000 1.031 237 N CA 1.131 54.310 53.050 0.214 0.000 0.852 237 N CB -0.213 38.374 38.487 0.168 0.000 1.018 237 N HN 0.072 nan 8.380 nan 0.000 0.423 238 E N -0.354 119.984 120.200 0.231 0.000 2.208 238 E HA -0.074 4.274 4.350 -0.004 0.000 0.193 238 E C 1.627 178.378 176.600 0.252 0.000 0.988 238 E CA 0.293 56.812 56.400 0.198 0.000 0.828 238 E CB -0.288 29.511 29.700 0.166 0.000 0.763 238 E HN 0.399 nan 8.360 nan 0.000 0.478 239 Y N 1.175 121.585 120.300 0.182 0.000 2.114 239 Y HA -0.197 4.351 4.550 -0.004 0.000 0.284 239 Y C 2.286 178.305 175.900 0.199 0.000 1.143 239 Y CA 2.298 60.504 58.100 0.176 0.000 1.135 239 Y CB -0.566 38.025 38.460 0.219 0.000 0.980 239 Y HN 0.099 nan 8.280 nan 0.000 0.499 240 Q N -0.746 119.148 119.800 0.157 0.000 2.050 240 Q HA -0.190 4.147 4.340 -0.004 0.000 0.202 240 Q C 2.074 178.094 176.000 0.033 0.000 0.980 240 Q CA 2.500 58.337 55.803 0.056 0.000 0.840 240 Q CB -0.274 28.550 28.738 0.143 0.000 0.898 240 Q HN 0.479 nan 8.270 nan 0.000 0.424 241 T N 0.436 115.035 114.554 0.074 0.000 2.684 241 T HA -0.186 4.162 4.350 -0.004 0.000 0.267 241 T C 1.699 176.429 174.700 0.050 0.000 1.036 241 T CA 1.453 63.589 62.100 0.060 0.000 1.148 241 T CB -0.401 68.510 68.868 0.072 0.000 0.863 241 T HN 0.507 nan 8.240 nan 0.000 0.436 242 A N 0.665 123.519 122.820 0.056 0.000 1.930 242 A HA 0.043 4.361 4.320 -0.004 0.000 0.217 242 A C 2.259 179.850 177.584 0.011 0.000 1.175 242 A CA 0.981 53.045 52.037 0.046 0.000 0.627 242 A CB -0.688 18.359 19.000 0.079 0.000 0.815 242 A HN 0.524 nan 8.150 nan 0.000 0.443 243 I N -0.390 120.156 120.570 -0.040 0.000 2.118 243 I HA -0.277 3.891 4.170 -0.004 0.000 0.241 243 I C 2.738 178.913 176.117 0.096 0.000 1.070 243 I CA 1.671 62.940 61.300 -0.051 0.000 1.327 243 I CB -0.314 37.608 38.000 -0.129 0.000 1.034 243 I HN 0.232 nan 8.210 nan 0.000 0.405 244 S N -0.098 115.677 115.700 0.126 0.000 2.382 244 S HA -0.197 4.271 4.470 -0.004 0.000 0.228 244 S C 1.866 176.542 174.600 0.126 0.000 1.027 244 S CA 1.273 59.571 58.200 0.163 0.000 0.991 244 S CB -0.253 62.984 63.200 0.062 0.000 0.823 244 S HN 0.437 nan 8.310 nan 0.000 0.469 245 E N 0.991 121.234 120.200 0.072 0.000 2.110 245 E HA -0.108 4.240 4.350 -0.004 0.000 0.193 245 E C 1.874 178.502 176.600 0.046 0.000 0.988 245 E CA 0.686 57.117 56.400 0.052 0.000 0.804 245 E CB -0.124 29.599 29.700 0.037 0.000 0.745 245 E HN 0.328 nan 8.360 nan 0.000 0.458 246 N N 0.013 118.727 118.700 0.023 0.000 2.188 246 N HA -0.140 4.598 4.740 -0.004 0.000 0.184 246 N C 1.610 177.102 175.510 -0.029 0.000 1.018 246 N CA 0.994 54.027 53.050 -0.029 0.000 0.858 246 N CB -0.155 38.273 38.487 -0.098 0.000 0.989 246 N HN 0.206 nan 8.380 nan 0.000 0.426 247 Y N 1.318 121.600 120.300 -0.030 0.000 2.181 247 Y HA -0.173 4.375 4.550 -0.004 0.000 0.288 247 Y C 2.657 178.536 175.900 -0.035 0.000 1.146 247 Y CA 1.315 59.390 58.100 -0.042 0.000 1.164 247 Y CB -0.331 38.095 38.460 -0.057 0.000 0.982 247 Y HN 0.082 nan 8.280 nan 0.000 0.515 248 Q N -0.241 119.646 119.800 0.145 0.000 2.050 248 Q HA -0.138 4.200 4.340 -0.004 0.000 0.202 248 Q C 2.128 178.165 176.000 0.063 0.000 0.980 248 Q CA 2.492 58.343 55.803 0.079 0.000 0.840 248 Q CB -0.571 28.199 28.738 0.053 0.000 0.898 248 Q HN 0.363 nan 8.270 nan 0.000 0.424 249 T N 0.265 114.849 114.554 0.051 0.000 2.777 249 T HA -0.101 4.247 4.350 -0.004 0.000 0.266 249 T C 1.748 176.476 174.700 0.047 0.000 1.040 249 T CA 1.502 63.626 62.100 0.040 0.000 1.141 249 T CB -0.178 68.704 68.868 0.024 0.000 0.868 249 T HN 0.278 nan 8.240 nan 0.000 0.444 250 M N 0.945 120.568 119.600 0.039 0.000 2.117 250 M HA -0.099 4.379 4.480 -0.004 0.000 0.262 250 M C 2.721 179.083 176.300 0.103 0.000 1.065 250 M CA 1.304 56.633 55.300 0.049 0.000 1.114 250 M CB -0.396 32.202 32.600 -0.003 0.000 1.361 250 M HN 0.242 nan 8.290 nan 0.000 0.408 251 S N 0.119 115.872 115.700 0.088 0.000 2.368 251 S HA -0.161 4.306 4.470 -0.004 0.000 0.224 251 S C 1.433 176.136 174.600 0.172 0.000 1.029 251 S CA 1.575 59.840 58.200 0.109 0.000 0.988 251 S CB -0.240 62.987 63.200 0.044 0.000 0.838 251 S HN 0.370 nan 8.310 nan 0.000 0.462 252 D N 0.295 120.760 120.400 0.109 0.000 2.183 252 D HA 0.029 4.667 4.640 -0.004 0.000 0.203 252 D C 2.027 178.375 176.300 0.079 0.000 0.969 252 D CA 1.703 55.754 54.000 0.085 0.000 0.842 252 D CB -0.106 40.727 40.800 0.056 0.000 0.957 252 D HN 0.717 nan 8.370 nan 0.000 0.484 253 T N -3.528 111.075 114.554 0.082 0.000 3.479 253 T HA 0.023 4.371 4.350 -0.004 0.000 0.197 253 T C 1.961 176.699 174.700 0.064 0.000 0.912 253 T CA 0.703 62.837 62.100 0.057 0.000 1.281 253 T CB -0.645 68.246 68.868 0.040 0.000 1.588 253 T HN -0.180 nan 8.240 nan 0.000 0.389 254 T N 1.952 116.551 114.554 0.074 0.000 2.685 254 T HA -0.066 4.282 4.350 -0.004 0.000 0.268 254 T C 1.470 176.235 174.700 0.109 0.000 1.034 254 T CA 1.989 64.134 62.100 0.075 0.000 1.149 254 T CB -0.703 68.209 68.868 0.073 0.000 0.860 254 T HN 0.381 nan 8.240 nan 0.000 0.449 255 F N 1.970 121.924 119.950 0.007 0.000 2.128 255 F HA 0.061 4.586 4.527 -0.003 0.000 0.295 255 F C 2.144 177.949 175.800 0.009 0.000 1.100 255 F CA 1.066 59.071 58.000 0.009 0.000 1.260 255 F CB -0.263 38.746 39.000 0.014 0.000 1.009 255 F HN -0.054 nan 8.300 nan 0.000 0.476 256 K N 0.243 120.596 120.400 -0.077 0.000 2.152 256 K HA -0.130 4.188 4.320 -0.004 0.000 0.206 256 K C 2.173 178.674 176.600 -0.165 0.000 1.048 256 K CA 1.198 57.380 56.287 -0.174 0.000 0.933 256 K CB -0.471 32.017 32.500 -0.021 0.000 0.721 256 K HN 0.381 nan 8.250 nan 0.000 0.447 257 A N 0.823 123.587 122.820 -0.093 0.000 2.067 257 A HA -0.005 4.313 4.320 -0.004 0.000 0.217 257 A C 1.963 179.494 177.584 -0.088 0.000 1.156 257 A CA 0.706 52.701 52.037 -0.070 0.000 0.683 257 A CB -0.297 18.686 19.000 -0.029 0.000 0.808 257 A HN 0.129 nan 8.150 nan 0.000 0.455 258 L N -1.465 119.685 121.223 -0.121 0.000 2.093 258 L HA 0.023 4.361 4.340 -0.004 0.000 0.208 258 L C 1.444 178.241 176.870 -0.123 0.000 1.085 258 L CA 0.924 55.704 54.840 -0.100 0.000 0.755 258 L CB -0.038 41.976 42.059 -0.075 0.000 0.904 258 L HN 0.404 nan 8.230 nan 0.000 0.435 259 R N -0.506 119.875 120.500 -0.199 0.000 2.561 259 R HA 0.303 4.641 4.340 -0.004 0.000 0.266 259 R C -0.882 175.309 176.300 -0.182 0.000 1.091 259 R CA -0.703 55.301 56.100 -0.160 0.000 0.927 259 R CB 1.466 31.683 30.300 -0.138 0.000 1.240 259 R HN -0.023 nan 8.270 nan 0.000 0.449 260 R N 1.990 122.422 120.500 -0.113 0.000 2.784 260 R HA 0.009 4.346 4.340 -0.004 0.000 0.266 260 R C 0.910 177.161 176.300 -0.082 0.000 1.044 260 R CA 0.112 56.157 56.100 -0.091 0.000 1.151 260 R CB 0.607 30.872 30.300 -0.058 0.000 1.037 260 R HN 0.651 nan 8.270 nan 0.000 0.478 261 Q N 0.394 120.158 119.800 -0.061 0.000 2.123 261 Q HA 0.051 4.389 4.340 -0.004 0.000 0.199 261 Q C 0.238 176.229 176.000 -0.015 0.000 0.966 261 Q CA 0.982 56.766 55.803 -0.031 0.000 0.845 261 Q CB 0.255 28.985 28.738 -0.013 0.000 0.907 261 Q HN 0.405 nan 8.270 nan 0.000 0.439 262 L N -0.903 120.308 121.223 -0.020 0.000 2.479 262 L HA 0.431 4.769 4.340 -0.004 0.000 0.255 262 L C -2.490 174.365 176.870 -0.026 0.000 1.026 262 L CA -2.443 52.388 54.840 -0.015 0.000 0.842 262 L CB 2.109 44.163 42.059 -0.008 0.000 1.444 262 L HN -0.177 nan 8.230 nan 0.000 0.409 263 P HA 0.017 nan 4.420 nan 0.000 0.272 263 P C 0.892 178.173 177.300 -0.031 0.000 1.254 263 P CA -0.505 62.571 63.100 -0.039 0.000 0.795 263 P CB 0.446 32.114 31.700 -0.054 0.000 1.022 264 V N -2.068 117.827 119.914 -0.031 0.000 2.568 264 V HA -0.235 3.883 4.120 -0.004 0.000 0.253 264 V C 1.811 177.893 176.094 -0.021 0.000 1.072 264 V CA 2.421 64.707 62.300 -0.024 0.000 1.084 264 V CB -2.572 29.237 31.823 -0.024 0.000 0.676 264 V HN 0.692 nan 8.190 nan 0.000 0.469 265 T N -1.871 112.669 114.554 -0.023 0.000 2.929 265 T HA -0.147 4.200 4.350 -0.004 0.000 0.271 265 T C 1.250 175.941 174.700 -0.014 0.000 1.085 265 T CA 1.065 63.154 62.100 -0.019 0.000 1.125 265 T CB -0.599 68.255 68.868 -0.023 0.000 0.874 265 T HN 0.655 nan 8.240 nan 0.000 0.494 266 R N 0.133 120.625 120.500 -0.014 0.000 3.656 266 R HA -0.114 4.224 4.340 -0.004 0.000 0.297 266 R C -0.087 176.211 176.300 -0.005 0.000 1.166 266 R CA 0.828 56.923 56.100 -0.008 0.000 0.799 266 R CB -2.809 27.488 30.300 -0.006 0.000 1.285 266 R HN 0.569 nan 8.270 nan 0.000 0.477 267 T N -0.961 113.588 114.554 -0.008 0.000 2.868 267 T HA 0.439 4.786 4.350 -0.004 0.000 0.306 267 T C -0.771 173.926 174.700 -0.006 0.000 1.224 267 T CA -0.938 61.161 62.100 -0.002 0.000 1.012 267 T CB 1.507 70.375 68.868 -0.001 0.000 1.221 267 T HN 0.176 nan 8.240 nan 0.000 0.499 268 K N 1.612 122.018 120.400 0.011 0.000 2.286 268 K HA 0.375 4.693 4.320 -0.004 0.000 0.256 268 K C 0.254 176.841 176.600 -0.021 0.000 0.999 268 K CA -0.250 56.048 56.287 0.020 0.000 0.908 268 K CB 0.287 32.828 32.500 0.068 0.000 0.981 268 K HN 0.462 nan 8.250 nan 0.000 0.500 269 I N 1.682 122.206 120.570 -0.077 0.000 2.710 269 I HA -0.117 4.051 4.170 -0.004 0.000 0.286 269 I C 0.529 176.514 176.117 -0.219 0.000 1.181 269 I CA 0.245 61.376 61.300 -0.281 0.000 1.430 269 I CB 0.278 37.874 38.000 -0.674 0.000 1.367 269 I HN 0.524 nan 8.210 nan 0.000 0.577 270 D N 6.300 126.583 120.400 -0.196 0.000 2.393 270 D HA 0.020 4.658 4.640 -0.004 0.000 0.232 270 D C 0.478 176.698 176.300 -0.134 0.000 1.192 270 D CA -0.191 53.758 54.000 -0.085 0.000 0.882 270 D CB 0.411 41.179 40.800 -0.052 0.000 1.038 270 D HN 0.364 nan 8.370 nan 0.000 0.499 271 W N 2.937 124.212 121.300 -0.040 0.000 2.465 271 W HA -0.077 4.580 4.660 -0.003 0.000 0.268 271 W C 1.863 178.335 176.519 -0.079 0.000 1.242 271 W CA -0.118 57.195 57.345 -0.054 0.000 1.248 271 W CB -0.053 29.384 29.460 -0.038 0.000 1.118 271 W HN 0.394 nan 8.180 nan 0.000 0.587 272 N N 0.713 119.468 118.700 0.092 0.000 2.084 272 N HA -0.162 4.576 4.740 -0.004 0.000 0.190 272 N C 1.473 176.919 175.510 -0.107 0.000 1.030 272 N CA 1.610 54.664 53.050 0.007 0.000 0.849 272 N CB -0.669 37.822 38.487 0.007 0.000 1.012 272 N HN 0.271 nan 8.380 nan 0.000 0.423 273 K N 0.368 120.671 120.400 -0.162 0.000 2.097 273 K HA -0.006 4.312 4.320 -0.004 0.000 0.205 273 K C 1.852 178.064 176.600 -0.647 0.000 1.050 273 K CA 0.531 56.606 56.287 -0.353 0.000 0.938 273 K CB 0.021 32.417 32.500 -0.173 0.000 0.718 273 K HN 0.076 nan 8.250 nan 0.000 0.442 274 I N 1.762 122.096 120.570 -0.394 0.000 2.127 274 I HA -0.252 3.916 4.170 -0.004 0.000 0.241 274 I C 2.214 178.165 176.117 -0.277 0.000 1.075 274 I CA 1.547 62.640 61.300 -0.346 0.000 1.334 274 I CB -0.912 36.898 38.000 -0.317 0.000 1.040 274 I HN 0.170 nan 8.210 nan 0.000 0.405 275 L N 0.461 121.596 121.223 -0.147 0.000 2.456 275 L HA -0.126 4.212 4.340 -0.004 0.000 0.224 275 L C 2.314 179.109 176.870 -0.125 0.000 1.148 275 L CA 1.106 55.904 54.840 -0.069 0.000 0.825 275 L CB -0.416 41.651 42.059 0.012 0.000 0.937 275 L HN 0.339 nan 8.230 nan 0.000 0.450 276 S N -0.981 114.555 115.700 -0.272 0.000 2.548 276 S HA 0.061 4.528 4.470 -0.004 0.000 0.215 276 S C 0.293 174.821 174.600 -0.121 0.000 0.976 276 S CA -0.446 57.634 58.200 -0.200 0.000 0.908 276 S CB 0.026 63.115 63.200 -0.185 0.000 0.781 276 S HN 0.479 nan 8.310 nan 0.000 0.519 277 Y N 0.000 120.301 120.300 0.002 0.000 2.660 277 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 277 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 277 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 277 Y HN 0.000 nan 8.280 nan 0.000 0.758