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 2vxh_1_C DATA FIRST_RESID 10 DATA SEQUENCE ERGTILTQPG VFGVFTMFKL RPDWNKVPAM ERKGAAEEVK KLIEKHKDNV DATA SEQUENCE LVDLYLTRGL ETNSDFFFRI NAYDLAKAQT FMREFRSTTI GKNADVFETL DATA SEQUENCE VGVTKPLNYI SKDKSPGLNA GLSSATYSGP APRYVIVIPV KKNAEWWNMS DATA SEQUENCE PEERLKEMEV HTTPTLAYLV NVKRKLYHST GLDDTDFITY FETDDLTAFN DATA SEQUENCE NLMLSLAQXX XXXXXXXXXS PTTLGTIHSP EDVIKALAD 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.615 176.600 0.025 0.000 1.382 10 E CA 0.000 56.427 56.400 0.044 0.000 0.976 10 E CB 0.000 29.716 29.700 0.028 0.000 0.812 11 R N 0.907 121.408 120.500 0.002 0.000 2.112 11 R HA -0.135 4.205 4.340 0.000 0.000 0.242 11 R C 1.943 178.238 176.300 -0.009 0.000 1.137 11 R CA 2.748 58.838 56.100 -0.016 0.000 0.944 11 R CB -1.009 29.278 30.300 -0.021 0.000 0.857 11 R HN 0.328 nan 8.270 nan 0.000 0.435 12 G N -1.294 107.509 108.800 0.005 0.000 2.448 12 G HA2 -0.205 3.756 3.960 0.000 0.000 0.219 12 G HA3 -0.205 3.756 3.960 0.000 0.000 0.219 12 G C 1.138 176.048 174.900 0.018 0.000 1.127 12 G CA 1.222 46.329 45.100 0.011 0.000 0.766 12 G HN 0.444 nan 8.290 nan 0.000 0.552 13 T N 0.561 115.134 114.554 0.031 0.000 2.866 13 T HA 0.086 4.436 4.350 0.000 0.000 0.250 13 T C 2.277 177.011 174.700 0.056 0.000 1.033 13 T CA 0.492 62.626 62.100 0.057 0.000 1.145 13 T CB -0.099 68.823 68.868 0.090 0.000 0.866 13 T HN 0.177 nan 8.240 nan 0.000 0.434 14 I N 1.020 121.609 120.570 0.031 0.000 2.361 14 I HA -0.055 4.115 4.170 0.000 0.000 0.251 14 I C 1.508 177.554 176.117 -0.119 0.000 1.133 14 I CA 1.236 62.478 61.300 -0.097 0.000 1.413 14 I CB -0.019 37.836 38.000 -0.242 0.000 1.073 14 I HN 0.200 nan 8.210 nan 0.000 0.424 15 L N -0.264 120.915 121.223 -0.073 0.000 2.610 15 L HA -0.039 4.301 4.340 0.000 0.000 0.232 15 L C 1.383 178.218 176.870 -0.059 0.000 1.149 15 L CA 0.473 55.270 54.840 -0.073 0.000 0.872 15 L CB -0.367 41.663 42.059 -0.048 0.000 0.992 15 L HN 0.150 nan 8.230 nan 0.000 0.447 16 T N -1.727 112.805 114.554 -0.037 0.000 3.058 16 T HA 0.166 4.517 4.350 0.000 0.000 0.278 16 T C 0.464 175.158 174.700 -0.011 0.000 0.974 16 T CA -0.058 62.032 62.100 -0.017 0.000 0.893 16 T CB 0.514 69.385 68.868 0.006 0.000 1.138 16 T HN 0.209 nan 8.240 nan 0.000 0.529 17 Q N 2.104 121.895 119.800 -0.015 0.000 2.257 17 Q HA 0.429 4.769 4.340 0.000 0.000 0.262 17 Q C -2.599 173.384 176.000 -0.029 0.000 0.997 17 Q CA -2.364 53.445 55.803 0.010 0.000 0.873 17 Q CB 1.819 30.612 28.738 0.091 0.000 1.312 17 Q HN 0.122 nan 8.270 nan 0.000 0.450 18 P HA 0.113 nan 4.420 nan 0.000 0.276 18 P C 0.143 177.406 177.300 -0.061 0.000 1.244 18 P CA 0.185 63.255 63.100 -0.050 0.000 0.801 18 P CB 0.702 32.380 31.700 -0.038 0.000 1.006 19 G N -0.510 108.209 108.800 -0.136 0.000 2.136 19 G HA2 -0.160 3.801 3.960 0.000 0.000 0.242 19 G HA3 -0.160 3.801 3.960 0.000 0.000 0.242 19 G C -0.216 174.470 174.900 -0.357 0.000 0.989 19 G CA -0.118 44.854 45.100 -0.215 0.000 0.682 19 G HN 0.530 nan 8.290 nan 0.000 0.522 20 V N 0.972 120.694 119.914 -0.320 0.000 2.427 20 V HA 0.683 4.804 4.120 0.000 0.000 0.286 20 V C 0.317 176.223 176.094 -0.314 0.000 1.034 20 V CA -0.775 61.342 62.300 -0.305 0.000 0.893 20 V CB 1.135 32.816 31.823 -0.237 0.000 0.982 20 V HN 0.209 nan 8.190 nan 0.000 0.452 21 F N 2.412 122.392 119.950 0.050 0.000 2.396 21 F HA 0.648 5.176 4.527 0.000 0.000 0.343 21 F C 0.967 176.805 175.800 0.064 0.000 1.104 21 F CA -0.289 57.766 58.000 0.092 0.000 1.161 21 F CB 1.236 40.262 39.000 0.042 0.000 1.146 21 F HN 0.530 nan 8.300 nan 0.000 0.522 22 G N 1.836 110.765 108.800 0.215 0.000 2.478 22 G HA2 0.575 4.535 3.960 0.000 0.000 0.317 22 G HA3 0.575 4.535 3.960 0.000 0.000 0.317 22 G C -1.728 173.058 174.900 -0.190 0.000 1.259 22 G CA -0.643 44.315 45.100 -0.237 0.000 0.933 22 G HN 0.484 nan 8.290 nan 0.000 0.478 23 V N 2.771 122.519 119.914 -0.277 0.000 2.376 23 V HA 0.427 4.547 4.120 0.000 0.000 0.287 23 V C -0.918 175.063 176.094 -0.188 0.000 1.015 23 V CA -0.688 61.546 62.300 -0.110 0.000 0.834 23 V CB 0.663 32.467 31.823 -0.032 0.000 1.001 23 V HN 0.603 nan 8.190 nan 0.000 0.428 24 F N 2.327 122.283 119.950 0.010 0.000 2.404 24 F HA 0.632 5.159 4.527 0.000 0.000 0.354 24 F C 0.693 176.555 175.800 0.102 0.000 1.122 24 F CA -0.385 57.689 58.000 0.123 0.000 1.080 24 F CB 1.949 40.980 39.000 0.052 0.000 1.131 24 F HN 0.335 nan 8.300 nan 0.000 0.471 25 T N 4.385 119.156 114.554 0.362 0.000 2.890 25 T HA 0.459 4.809 4.350 0.000 0.000 0.295 25 T C -0.401 174.365 174.700 0.110 0.000 0.993 25 T CA -0.682 61.487 62.100 0.115 0.000 0.979 25 T CB 1.060 69.955 68.868 0.044 0.000 0.967 25 T HN 0.216 nan 8.240 nan 0.000 0.441 26 M N 3.686 123.238 119.600 -0.080 0.000 2.157 26 M HA 0.570 5.050 4.480 0.000 0.000 0.354 26 M C -0.953 175.177 176.300 -0.283 0.000 1.170 26 M CA -0.534 54.768 55.300 0.003 0.000 1.060 26 M CB 0.066 32.737 32.600 0.119 0.000 1.615 26 M HN 0.471 nan 8.290 nan 0.000 0.460 27 F N 1.483 121.275 119.950 -0.264 0.000 2.522 27 F HA 0.673 5.200 4.527 0.000 0.000 0.324 27 F C 0.041 175.604 175.800 -0.394 0.000 1.077 27 F CA -0.949 56.793 58.000 -0.429 0.000 0.944 27 F CB 1.652 40.060 39.000 -0.986 0.000 1.175 27 F HN 0.289 nan 8.300 nan 0.000 0.468 28 K N 2.921 123.336 120.400 0.025 0.000 2.413 28 K HA 0.546 4.866 4.320 0.000 0.000 0.257 28 K C -1.279 175.378 176.600 0.095 0.000 0.946 28 K CA -0.357 55.946 56.287 0.027 0.000 0.823 28 K CB 0.909 33.417 32.500 0.014 0.000 1.109 28 K HN 0.611 nan 8.250 nan 0.000 0.427 29 L N 4.530 125.819 121.223 0.110 0.000 2.490 29 L HA 0.198 4.538 4.340 0.000 0.000 0.274 29 L C 0.755 177.700 176.870 0.125 0.000 1.201 29 L CA 0.049 54.947 54.840 0.097 0.000 0.869 29 L CB 0.339 42.432 42.059 0.056 0.000 1.123 29 L HN 0.540 nan 8.230 nan 0.000 0.484 30 R N 4.321 124.908 120.500 0.144 0.000 2.641 30 R HA 0.108 4.448 4.340 0.000 0.000 0.269 30 R C -1.207 175.203 176.300 0.184 0.000 1.074 30 R CA -1.204 54.986 56.100 0.149 0.000 1.133 30 R CB 0.324 30.709 30.300 0.142 0.000 1.029 30 R HN 0.445 nan 8.270 nan 0.000 0.488 31 P HA -0.181 nan 4.420 nan 0.000 0.219 31 P C -0.018 177.368 177.300 0.142 0.000 1.146 31 P CA 1.326 64.504 63.100 0.130 0.000 0.808 31 P CB 0.085 31.837 31.700 0.088 0.000 0.779 32 D N -1.984 118.504 120.400 0.146 0.000 2.363 32 D HA -0.157 4.484 4.640 0.000 0.000 0.226 32 D C 1.885 178.293 176.300 0.180 0.000 1.020 32 D CA -0.068 54.008 54.000 0.127 0.000 0.892 32 D CB -1.429 39.431 40.800 0.099 0.000 0.900 32 D HN 0.359 nan 8.370 nan 0.000 0.531 33 W N 1.658 122.982 121.300 0.041 0.000 2.358 33 W HA -0.186 4.474 4.660 0.000 0.000 0.303 33 W C 0.847 177.382 176.519 0.027 0.000 1.208 33 W CA 0.852 58.221 57.345 0.039 0.000 1.274 33 W CB -0.118 29.379 29.460 0.062 0.000 1.138 33 W HN -0.061 nan 8.180 nan 0.000 0.515 34 N N 0.922 119.604 118.700 -0.030 0.000 2.272 34 N HA -0.168 4.572 4.740 0.000 0.000 0.185 34 N C 1.398 176.812 175.510 -0.160 0.000 1.014 34 N CA 1.538 54.505 53.050 -0.139 0.000 0.870 34 N CB -0.464 38.012 38.487 -0.018 0.000 0.975 34 N HN 0.362 nan 8.380 nan 0.000 0.433 35 K N 0.217 120.558 120.400 -0.099 0.000 2.400 35 K HA 0.127 4.447 4.320 0.000 0.000 0.194 35 K C 0.109 176.639 176.600 -0.118 0.000 1.033 35 K CA -0.032 56.206 56.287 -0.081 0.000 1.021 35 K CB 0.596 33.082 32.500 -0.024 0.000 0.808 35 K HN -0.068 nan 8.250 nan 0.000 0.505 36 V N 4.082 123.878 119.914 -0.197 0.000 2.585 36 V HA 0.015 4.136 4.120 0.000 0.000 0.296 36 V C -2.170 173.777 176.094 -0.245 0.000 1.035 36 V CA -1.409 60.757 62.300 -0.223 0.000 1.084 36 V CB 0.137 31.749 31.823 -0.352 0.000 0.953 36 V HN 0.073 nan 8.190 nan 0.000 0.483 37 P HA -0.009 nan 4.420 nan 0.000 0.263 37 P C 0.653 177.851 177.300 -0.169 0.000 1.175 37 P CA 0.494 63.514 63.100 -0.134 0.000 0.761 37 P CB 0.566 32.214 31.700 -0.086 0.000 0.794 38 A N 4.169 126.900 122.820 -0.148 0.000 1.948 38 A HA -0.235 4.085 4.320 0.000 0.000 0.220 38 A C 1.896 179.414 177.584 -0.111 0.000 1.177 38 A CA 1.720 53.670 52.037 -0.145 0.000 0.636 38 A CB -1.020 17.918 19.000 -0.104 0.000 0.815 38 A HN 0.471 nan 8.150 nan 0.000 0.449 39 M N -0.934 118.617 119.600 -0.082 0.000 2.175 39 M HA -0.104 4.376 4.480 0.000 0.000 0.264 39 M C 1.996 178.267 176.300 -0.049 0.000 1.063 39 M CA 1.488 56.756 55.300 -0.054 0.000 1.119 39 M CB -1.355 31.220 32.600 -0.041 0.000 1.377 39 M HN 0.592 nan 8.290 nan 0.000 0.415 40 E N 0.118 120.279 120.200 -0.066 0.000 2.072 40 E HA -0.158 4.192 4.350 0.000 0.000 0.191 40 E C 2.159 178.736 176.600 -0.039 0.000 0.985 40 E CA 0.911 57.283 56.400 -0.047 0.000 0.801 40 E CB 0.167 29.833 29.700 -0.057 0.000 0.750 40 E HN 0.422 nan 8.360 nan 0.000 0.452 41 R N 0.328 120.747 120.500 -0.136 0.000 2.092 41 R HA -0.043 4.297 4.340 0.000 0.000 0.231 41 R C 2.200 178.511 176.300 0.018 0.000 1.119 41 R CA 1.061 57.078 56.100 -0.137 0.000 0.970 41 R CB 0.036 30.064 30.300 -0.454 0.000 0.864 41 R HN -0.017 nan 8.270 nan 0.000 0.440 42 K N -0.431 119.957 120.400 -0.020 0.000 2.365 42 K HA 0.003 4.323 4.320 0.000 0.000 0.199 42 K C 1.765 178.377 176.600 0.019 0.000 1.045 42 K CA 1.069 57.358 56.287 0.004 0.000 0.962 42 K CB 0.240 32.730 32.500 -0.016 0.000 0.759 42 K HN 0.277 nan 8.250 nan 0.000 0.469 43 G N 0.730 109.543 108.800 0.022 0.000 2.880 43 G HA2 -0.018 3.942 3.960 0.000 0.000 0.209 43 G HA3 -0.018 3.942 3.960 0.000 0.000 0.209 43 G C 1.489 176.417 174.900 0.047 0.000 1.157 43 G CA 0.489 45.605 45.100 0.027 0.000 0.779 43 G HN 0.243 nan 8.290 nan 0.000 0.539 44 A N 1.321 124.191 122.820 0.084 0.000 1.933 44 A HA 0.234 4.554 4.320 0.000 0.000 0.218 44 A C 2.754 180.374 177.584 0.060 0.000 1.175 44 A CA 2.097 54.195 52.037 0.101 0.000 0.628 44 A CB -0.612 18.518 19.000 0.216 0.000 0.814 44 A HN 0.628 nan 8.150 nan 0.000 0.444 45 A N -0.371 122.478 122.820 0.048 0.000 1.877 45 A HA -0.148 4.173 4.320 0.000 0.000 0.216 45 A C 1.996 179.599 177.584 0.032 0.000 1.186 45 A CA 2.135 54.186 52.037 0.024 0.000 0.620 45 A CB -0.480 18.525 19.000 0.009 0.000 0.822 45 A HN 0.494 nan 8.150 nan 0.000 0.443 46 E N 0.142 120.360 120.200 0.030 0.000 2.077 46 E HA -0.200 4.151 4.350 0.000 0.000 0.193 46 E C 1.950 178.574 176.600 0.040 0.000 0.989 46 E CA 1.666 58.084 56.400 0.030 0.000 0.800 46 E CB -0.347 29.366 29.700 0.022 0.000 0.746 46 E HN 0.689 nan 8.360 nan 0.000 0.452 47 E N -0.523 119.700 120.200 0.039 0.000 2.097 47 E HA -0.183 4.167 4.350 0.000 0.000 0.196 47 E C 1.976 178.616 176.600 0.066 0.000 1.000 47 E CA 1.638 58.062 56.400 0.039 0.000 0.804 47 E CB 0.041 29.755 29.700 0.022 0.000 0.740 47 E HN 0.194 nan 8.360 nan 0.000 0.454 48 V N 1.135 121.104 119.914 0.091 0.000 2.358 48 V HA -0.221 3.900 4.120 0.000 0.000 0.246 48 V C 2.477 178.669 176.094 0.163 0.000 1.047 48 V CA 1.936 64.334 62.300 0.163 0.000 1.035 48 V CB -0.481 31.462 31.823 0.200 0.000 0.658 48 V HN 0.253 nan 8.190 nan 0.000 0.452 49 K N 0.296 120.758 120.400 0.104 0.000 2.063 49 K HA -0.233 4.087 4.320 0.000 0.000 0.208 49 K C 2.228 178.885 176.600 0.095 0.000 1.048 49 K CA 1.681 58.020 56.287 0.087 0.000 0.928 49 K CB -0.097 32.432 32.500 0.049 0.000 0.713 49 K HN 0.405 nan 8.250 nan 0.000 0.442 50 K N 0.399 120.849 120.400 0.083 0.000 2.097 50 K HA -0.153 4.167 4.320 0.000 0.000 0.206 50 K C 2.085 178.755 176.600 0.117 0.000 1.049 50 K CA 1.089 57.422 56.287 0.077 0.000 0.933 50 K CB -0.162 32.369 32.500 0.052 0.000 0.717 50 K HN 0.084 nan 8.250 nan 0.000 0.442 51 L N 1.503 122.820 121.223 0.156 0.000 2.046 51 L HA -0.129 4.212 4.340 0.000 0.000 0.208 51 L C 1.884 179.010 176.870 0.427 0.000 1.077 51 L CA 1.514 56.501 54.840 0.244 0.000 0.747 51 L CB -0.156 41.997 42.059 0.156 0.000 0.896 51 L HN 0.143 nan 8.230 nan 0.000 0.432 52 I N -0.805 119.993 120.570 0.379 0.000 2.252 52 I HA -0.274 3.896 4.170 0.000 0.000 0.245 52 I C 2.444 178.667 176.117 0.176 0.000 1.102 52 I CA 1.384 62.865 61.300 0.303 0.000 1.385 52 I CB -0.303 37.804 38.000 0.178 0.000 1.064 52 I HN 0.352 nan 8.210 nan 0.000 0.414 53 E N 1.034 121.312 120.200 0.129 0.000 2.077 53 E HA -0.280 4.070 4.350 0.000 0.000 0.193 53 E C 2.198 178.836 176.600 0.063 0.000 0.989 53 E CA 1.216 57.661 56.400 0.074 0.000 0.800 53 E CB 0.014 29.746 29.700 0.053 0.000 0.746 53 E HN 0.241 nan 8.360 nan 0.000 0.452 54 K N -0.046 120.397 120.400 0.072 0.000 2.113 54 K HA -0.193 4.127 4.320 0.000 0.000 0.208 54 K C 1.120 177.643 176.600 -0.128 0.000 1.047 54 K CA 1.417 57.686 56.287 -0.030 0.000 0.928 54 K CB -0.041 32.437 32.500 -0.036 0.000 0.716 54 K HN 0.312 nan 8.250 nan 0.000 0.446 55 H N -0.495 118.635 119.070 0.100 0.000 2.505 55 H HA 0.080 4.637 4.556 0.000 0.000 0.289 55 H C 1.155 176.493 175.328 0.017 0.000 1.052 55 H CA -0.019 56.079 56.048 0.084 0.000 1.156 55 H CB 0.680 30.546 29.762 0.174 0.000 1.507 55 H HN 0.206 nan 8.280 nan 0.000 0.548 56 K N 0.744 121.193 120.400 0.082 0.000 2.127 56 K HA -0.163 4.157 4.320 0.000 0.000 0.208 56 K C 0.666 177.288 176.600 0.036 0.000 1.047 56 K CA 1.573 57.882 56.287 0.038 0.000 0.927 56 K CB 0.282 32.797 32.500 0.024 0.000 0.716 56 K HN 0.242 nan 8.250 nan 0.000 0.450 57 D N -0.711 119.715 120.400 0.044 0.000 2.349 57 D HA 0.009 4.649 4.640 0.000 0.000 0.214 57 D C 0.924 177.271 176.300 0.078 0.000 1.063 57 D CA 0.258 54.288 54.000 0.051 0.000 0.847 57 D CB 0.289 41.109 40.800 0.033 0.000 0.933 57 D HN 0.202 nan 8.370 nan 0.000 0.513 58 N N 0.056 118.814 118.700 0.097 0.000 2.428 58 N HA 0.012 4.752 4.740 0.000 0.000 0.181 58 N C 0.725 176.288 175.510 0.089 0.000 1.028 58 N CA 0.532 53.659 53.050 0.129 0.000 0.877 58 N CB 1.205 39.828 38.487 0.227 0.000 1.064 58 N HN 0.091 nan 8.380 nan 0.000 0.434 59 V N -1.515 118.414 119.914 0.024 0.000 3.087 59 V HA 0.550 4.670 4.120 0.000 0.000 0.306 59 V C -0.975 175.030 176.094 -0.148 0.000 1.187 59 V CA -1.321 60.927 62.300 -0.087 0.000 0.999 59 V CB 2.318 34.027 31.823 -0.191 0.000 1.049 59 V HN -0.078 nan 8.190 nan 0.000 0.431 60 L N 3.084 124.203 121.223 -0.175 0.000 2.276 60 L HA 0.748 5.088 4.340 0.000 0.000 0.286 60 L C -0.364 176.344 176.870 -0.269 0.000 1.061 60 L CA 0.162 54.890 54.840 -0.187 0.000 0.807 60 L CB 1.356 43.325 42.059 -0.149 0.000 1.177 60 L HN 0.687 nan 8.230 nan 0.000 0.429 61 V N 4.458 124.203 119.914 -0.282 0.000 2.417 61 V HA 0.509 4.629 4.120 0.000 0.000 0.291 61 V C -0.722 175.248 176.094 -0.206 0.000 1.024 61 V CA -0.751 61.367 62.300 -0.303 0.000 0.861 61 V CB 1.581 33.160 31.823 -0.406 0.000 0.985 61 V HN 0.670 nan 8.190 nan 0.000 0.436 62 D N 3.824 124.096 120.400 -0.213 0.000 2.498 62 D HA 0.610 5.250 4.640 0.000 0.000 0.247 62 D C -1.055 174.862 176.300 -0.638 0.000 1.070 62 D CA -0.326 53.416 54.000 -0.431 0.000 0.842 62 D CB 2.967 43.518 40.800 -0.415 0.000 1.361 62 D HN 0.357 nan 8.370 nan 0.000 0.484 63 L N 2.795 123.495 121.223 -0.872 0.000 2.385 63 L HA 0.491 4.832 4.340 0.000 0.000 0.273 63 L C -1.939 174.368 176.870 -0.938 0.000 0.990 63 L CA -0.534 53.723 54.840 -0.972 0.000 0.821 63 L CB 1.341 42.892 42.059 -0.846 0.000 1.279 63 L HN 0.254 nan 8.230 nan 0.000 0.412 64 Y N 4.180 124.176 120.300 -0.507 0.000 2.536 64 Y HA 0.648 5.198 4.550 0.000 0.000 0.347 64 Y C -0.789 175.036 175.900 -0.125 0.000 1.000 64 Y CA -1.018 56.867 58.100 -0.358 0.000 1.051 64 Y CB 1.886 39.938 38.460 -0.680 0.000 1.259 64 Y HN 0.525 nan 8.280 nan 0.000 0.468 65 L N 2.122 123.471 121.223 0.211 0.000 2.272 65 L HA 0.456 4.796 4.340 0.000 0.000 0.289 65 L C 0.712 177.738 176.870 0.260 0.000 1.032 65 L CA 0.222 55.195 54.840 0.222 0.000 0.810 65 L CB 1.001 43.175 42.059 0.191 0.000 1.205 65 L HN 0.905 nan 8.230 nan 0.000 0.422 66 T N 0.664 115.381 114.554 0.271 0.000 2.971 66 T HA 0.185 4.535 4.350 0.000 0.000 0.252 66 T C 1.009 175.801 174.700 0.154 0.000 1.022 66 T CA -0.273 61.964 62.100 0.228 0.000 0.980 66 T CB -0.149 68.866 68.868 0.245 0.000 1.044 66 T HN 0.470 nan 8.240 nan 0.000 0.501 67 R N 1.265 121.859 120.500 0.156 0.000 2.537 67 R HA 0.351 4.691 4.340 0.000 0.000 0.281 67 R C 1.494 177.852 176.300 0.098 0.000 0.988 67 R CA 1.571 57.742 56.100 0.118 0.000 1.077 67 R CB -0.434 29.944 30.300 0.130 0.000 0.932 67 R HN 0.530 nan 8.270 nan 0.000 0.409 68 G N 3.021 111.865 108.800 0.074 0.000 2.241 68 G HA2 -0.268 3.693 3.960 0.000 0.000 0.244 68 G HA3 -0.268 3.693 3.960 0.000 0.000 0.244 68 G C 0.440 175.375 174.900 0.057 0.000 0.998 68 G CA 0.294 45.433 45.100 0.064 0.000 0.621 68 G HN 0.561 nan 8.290 nan 0.000 0.519 69 L N -0.388 120.872 121.223 0.062 0.000 2.878 69 L HA 0.435 4.775 4.340 0.000 0.000 0.253 69 L C 0.152 177.035 176.870 0.023 0.000 1.135 69 L CA 0.133 55.002 54.840 0.048 0.000 0.943 69 L CB 0.493 42.594 42.059 0.072 0.000 1.307 69 L HN 0.048 nan 8.230 nan 0.000 0.545 70 E N -0.559 119.650 120.200 0.016 0.000 2.292 70 E HA 0.276 4.626 4.350 0.000 0.000 0.272 70 E C -0.020 176.549 176.600 -0.053 0.000 0.881 70 E CA -0.172 56.212 56.400 -0.026 0.000 0.754 70 E CB 2.254 31.933 29.700 -0.034 0.000 1.201 70 E HN -0.199 nan 8.360 nan 0.000 0.425 71 T N 1.256 115.759 114.554 -0.085 0.000 2.812 71 T HA -0.070 4.281 4.350 0.000 0.000 0.264 71 T C 1.135 175.730 174.700 -0.176 0.000 1.042 71 T CA 1.333 63.374 62.100 -0.098 0.000 1.140 71 T CB -0.001 68.813 68.868 -0.089 0.000 0.870 71 T HN 0.416 nan 8.240 nan 0.000 0.445 72 N N 0.884 119.393 118.700 -0.318 0.000 2.353 72 N HA 0.098 4.838 4.740 0.000 0.000 0.185 72 N C 0.142 175.290 175.510 -0.604 0.000 1.098 72 N CA -0.099 52.574 53.050 -0.628 0.000 0.872 72 N CB 0.395 38.139 38.487 -1.238 0.000 0.970 72 N HN 0.305 nan 8.380 nan 0.000 0.467 73 S N -1.437 114.081 115.700 -0.303 0.000 2.579 73 S HA 0.351 4.821 4.470 0.000 0.000 0.272 73 S C -0.708 173.885 174.600 -0.012 0.000 1.141 73 S CA -0.891 57.223 58.200 -0.145 0.000 0.843 73 S CB 2.300 65.450 63.200 -0.084 0.000 1.122 73 S HN -0.143 nan 8.310 nan 0.000 0.468 74 D N -0.134 120.292 120.400 0.044 0.000 2.455 74 D HA 0.308 4.948 4.640 0.000 0.000 0.228 74 D C -0.012 176.500 176.300 0.354 0.000 1.070 74 D CA 0.878 54.992 54.000 0.190 0.000 0.881 74 D CB 0.530 41.483 40.800 0.254 0.000 1.087 74 D HN 0.599 nan 8.370 nan 0.000 0.498 75 F N 0.210 120.275 119.950 0.190 0.000 2.713 75 F HA 0.603 5.130 4.527 0.000 0.000 0.311 75 F C -1.688 174.346 175.800 0.390 0.000 1.141 75 F CA -1.872 56.236 58.000 0.180 0.000 0.939 75 F CB 0.859 39.845 39.000 -0.024 0.000 1.325 75 F HN -0.213 nan 8.300 nan 0.000 0.453 76 F N -0.147 119.970 119.950 0.279 0.000 2.631 76 F HA 0.844 5.371 4.527 0.000 0.000 0.308 76 F C -2.331 173.631 175.800 0.270 0.000 1.097 76 F CA -1.926 56.253 58.000 0.297 0.000 0.952 76 F CB 1.421 40.579 39.000 0.262 0.000 1.307 76 F HN 0.466 nan 8.300 nan 0.000 0.450 77 F N 2.039 122.243 119.950 0.423 0.000 2.425 77 F HA 0.624 5.151 4.527 0.000 0.000 0.331 77 F C 0.194 176.130 175.800 0.227 0.000 1.085 77 F CA -0.619 57.481 58.000 0.166 0.000 1.028 77 F CB 1.807 40.886 39.000 0.132 0.000 1.177 77 F HN 0.613 nan 8.300 nan 0.000 0.487 78 R N 4.385 125.026 120.500 0.235 0.000 2.360 78 R HA 0.526 4.867 4.340 0.000 0.000 0.318 78 R C -1.639 174.529 176.300 -0.220 0.000 0.950 78 R CA -0.513 55.472 56.100 -0.190 0.000 0.837 78 R CB 0.604 30.762 30.300 -0.237 0.000 1.165 78 R HN 0.522 nan 8.270 nan 0.000 0.458 79 I N 3.703 124.095 120.570 -0.297 0.000 2.354 79 I HA 0.309 4.479 4.170 0.000 0.000 0.292 79 I C -0.607 175.356 176.117 -0.256 0.000 0.989 79 I CA -0.959 60.187 61.300 -0.256 0.000 1.188 79 I CB 1.436 39.318 38.000 -0.196 0.000 1.342 79 I HN 0.617 nan 8.210 nan 0.000 0.457 80 N N 4.289 122.861 118.700 -0.213 0.000 2.399 80 N HA 0.805 5.545 4.740 0.000 0.000 0.295 80 N C -0.713 174.712 175.510 -0.142 0.000 1.048 80 N CA -0.434 52.528 53.050 -0.148 0.000 0.886 80 N CB 2.418 40.819 38.487 -0.144 0.000 1.185 80 N HN 0.816 nan 8.380 nan 0.000 0.487 81 A N 0.805 123.575 122.820 -0.083 0.000 2.589 81 A HA 0.373 4.694 4.320 0.000 0.000 0.296 81 A C -0.935 176.664 177.584 0.025 0.000 1.062 81 A CA -0.601 51.410 52.037 -0.044 0.000 0.686 81 A CB 0.378 19.403 19.000 0.042 0.000 1.282 81 A HN 0.709 nan 8.150 nan 0.000 0.404 82 Y N 0.302 120.693 120.300 0.152 0.000 2.395 82 Y HA 0.063 4.613 4.550 0.000 0.000 0.293 82 Y C 0.807 176.890 175.900 0.304 0.000 1.123 82 Y CA 1.639 59.846 58.100 0.179 0.000 1.227 82 Y CB 0.478 38.995 38.460 0.095 0.000 1.012 82 Y HN 0.642 nan 8.280 nan 0.000 0.552 83 D N -0.385 120.221 120.400 0.344 0.000 2.471 83 D HA 0.121 4.761 4.640 0.000 0.000 0.245 83 D C 0.721 177.037 176.300 0.027 0.000 1.116 83 D CA -0.338 53.771 54.000 0.182 0.000 0.853 83 D CB 1.311 42.187 40.800 0.126 0.000 1.123 83 D HN 0.028 nan 8.370 nan 0.000 0.540 84 L N 4.668 125.717 121.223 -0.290 0.000 2.081 84 L HA -0.112 4.228 4.340 0.000 0.000 0.212 84 L C 2.013 178.775 176.870 -0.180 0.000 1.080 84 L CA 2.479 57.070 54.840 -0.416 0.000 0.754 84 L CB -0.462 41.071 42.059 -0.876 0.000 0.893 84 L HN 0.553 nan 8.230 nan 0.000 0.433 85 A N -0.974 121.766 122.820 -0.133 0.000 1.972 85 A HA -0.239 4.081 4.320 0.000 0.000 0.219 85 A C 2.321 179.898 177.584 -0.012 0.000 1.169 85 A CA 1.932 53.932 52.037 -0.062 0.000 0.635 85 A CB -0.484 18.492 19.000 -0.040 0.000 0.810 85 A HN 0.535 nan 8.150 nan 0.000 0.446 86 K N -0.410 119.998 120.400 0.014 0.000 2.097 86 K HA 0.019 4.339 4.320 0.000 0.000 0.205 86 K C 2.300 178.923 176.600 0.037 0.000 1.050 86 K CA 0.942 57.264 56.287 0.058 0.000 0.938 86 K CB -0.273 32.281 32.500 0.091 0.000 0.718 86 K HN 0.437 nan 8.250 nan 0.000 0.442 87 A N 1.485 124.309 122.820 0.006 0.000 1.902 87 A HA -0.250 4.070 4.320 0.000 0.000 0.217 87 A C 2.154 179.749 177.584 0.017 0.000 1.181 87 A CA 1.477 53.512 52.037 -0.003 0.000 0.623 87 A CB -0.527 18.460 19.000 -0.023 0.000 0.818 87 A HN 0.356 nan 8.150 nan 0.000 0.443 88 Q N -0.746 119.049 119.800 -0.008 0.000 2.061 88 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 88 Q C 2.041 178.037 176.000 -0.007 0.000 0.984 88 Q CA 2.231 58.028 55.803 -0.009 0.000 0.846 88 Q CB -0.337 28.385 28.738 -0.027 0.000 0.902 88 Q HN 0.587 nan 8.270 nan 0.000 0.421 89 T N 0.647 115.201 114.554 0.000 0.000 2.684 89 T HA -0.172 4.178 4.350 0.000 0.000 0.267 89 T C 1.277 175.920 174.700 -0.096 0.000 1.036 89 T CA 1.408 63.506 62.100 -0.003 0.000 1.148 89 T CB -0.476 68.434 68.868 0.070 0.000 0.863 89 T HN 0.390 nan 8.240 nan 0.000 0.436 90 F N 1.533 121.296 119.950 -0.311 0.000 2.102 90 F HA -0.128 4.399 4.527 0.000 0.000 0.298 90 F C 2.145 177.791 175.800 -0.256 0.000 1.105 90 F CA 1.262 58.968 58.000 -0.491 0.000 1.239 90 F CB -0.280 38.408 39.000 -0.521 0.000 0.991 90 F HN -0.007 nan 8.300 nan 0.000 0.474 91 M N 0.453 119.987 119.600 -0.111 0.000 2.117 91 M HA -0.160 4.320 4.480 0.000 0.000 0.262 91 M C 2.359 178.626 176.300 -0.056 0.000 1.065 91 M CA 1.751 57.001 55.300 -0.083 0.000 1.114 91 M CB -1.508 31.127 32.600 0.057 0.000 1.361 91 M HN 0.267 nan 8.290 nan 0.000 0.408 92 R N 0.691 121.153 120.500 -0.063 0.000 2.081 92 R HA -0.156 4.184 4.340 0.000 0.000 0.235 92 R C 1.820 178.054 176.300 -0.109 0.000 1.131 92 R CA 1.827 57.898 56.100 -0.049 0.000 0.960 92 R CB -0.205 30.075 30.300 -0.033 0.000 0.856 92 R HN 0.450 nan 8.270 nan 0.000 0.436 93 E N -0.219 119.871 120.200 -0.183 0.000 2.106 93 E HA -0.187 4.163 4.350 0.000 0.000 0.192 93 E C 1.735 178.160 176.600 -0.292 0.000 0.984 93 E CA 1.136 57.415 56.400 -0.203 0.000 0.806 93 E CB -0.240 29.363 29.700 -0.161 0.000 0.750 93 E HN 0.357 nan 8.360 nan 0.000 0.458 94 F N 2.257 121.865 119.950 -0.570 0.000 2.126 94 F HA -0.178 4.349 4.527 0.000 0.000 0.299 94 F C 1.966 177.605 175.800 -0.268 0.000 1.096 94 F CA 1.442 59.127 58.000 -0.525 0.000 1.255 94 F CB 0.084 38.632 39.000 -0.753 0.000 0.997 94 F HN -0.197 nan 8.300 nan 0.000 0.479 95 R N -0.259 120.022 120.500 -0.365 0.000 2.328 95 R HA -0.001 4.339 4.340 0.000 0.000 0.207 95 R C 1.780 177.906 176.300 -0.291 0.000 1.056 95 R CA 0.928 56.835 56.100 -0.322 0.000 1.016 95 R CB -0.594 29.708 30.300 0.003 0.000 0.872 95 R HN 0.250 nan 8.270 nan 0.000 0.471 96 S N -0.099 115.438 115.700 -0.273 0.000 2.556 96 S HA 0.038 4.508 4.470 0.000 0.000 0.216 96 S C 0.683 175.157 174.600 -0.209 0.000 0.970 96 S CA 0.056 58.144 58.200 -0.187 0.000 0.912 96 S CB 0.515 63.641 63.200 -0.123 0.000 0.790 96 S HN 0.178 nan 8.310 nan 0.000 0.504 97 T N 1.515 115.862 114.554 -0.345 0.000 2.828 97 T HA 0.113 4.463 4.350 0.000 0.000 0.290 97 T C 1.574 176.136 174.700 -0.229 0.000 1.019 97 T CA 0.124 62.045 62.100 -0.297 0.000 1.031 97 T CB 0.956 69.556 68.868 -0.446 0.000 1.001 97 T HN 0.143 nan 8.240 nan 0.000 0.531 98 T N 2.773 117.264 114.554 -0.104 0.000 2.635 98 T HA -0.142 4.208 4.350 0.000 0.000 0.267 98 T C 1.918 176.628 174.700 0.016 0.000 1.040 98 T CA 1.518 63.625 62.100 0.012 0.000 1.156 98 T CB -0.344 68.584 68.868 0.099 0.000 0.863 98 T HN 0.572 nan 8.240 nan 0.000 0.430 99 I N 0.550 121.043 120.570 -0.129 0.000 2.353 99 I HA -0.028 4.142 4.170 0.000 0.000 0.248 99 I C 2.512 178.374 176.117 -0.425 0.000 1.119 99 I CA 1.201 62.241 61.300 -0.433 0.000 1.417 99 I CB -0.429 37.246 38.000 -0.541 0.000 1.078 99 I HN 0.324 nan 8.210 nan 0.000 0.421 100 G N 0.567 108.991 108.800 -0.626 0.000 2.432 100 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 100 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 100 G C 1.644 176.369 174.900 -0.293 0.000 1.135 100 G CA 0.595 45.229 45.100 -0.777 0.000 0.767 100 G HN 0.358 nan 8.290 nan 0.000 0.550 101 K N 0.003 120.283 120.400 -0.199 0.000 2.365 101 K HA 0.031 4.351 4.320 0.000 0.000 0.199 101 K C 0.961 177.572 176.600 0.018 0.000 1.045 101 K CA 0.737 56.987 56.287 -0.060 0.000 0.962 101 K CB 0.064 32.543 32.500 -0.035 0.000 0.759 101 K HN 0.234 nan 8.250 nan 0.000 0.469 102 N N -0.018 118.691 118.700 0.014 0.000 2.273 102 N HA 0.149 4.889 4.740 0.000 0.000 0.231 102 N C -1.218 174.325 175.510 0.055 0.000 1.134 102 N CA -0.207 52.903 53.050 0.100 0.000 0.856 102 N CB 1.457 40.133 38.487 0.316 0.000 1.068 102 N HN 0.058 nan 8.380 nan 0.000 0.510 103 A N -0.028 122.839 122.820 0.079 0.000 2.393 103 A HA 0.511 4.831 4.320 0.000 0.000 0.306 103 A C -1.283 176.457 177.584 0.260 0.000 1.050 103 A CA -0.784 51.367 52.037 0.189 0.000 0.724 103 A CB 1.284 20.466 19.000 0.305 0.000 1.248 103 A HN -0.011 nan 8.150 nan 0.000 0.424 104 D N 1.160 121.693 120.400 0.222 0.000 2.210 104 D HA 0.381 5.021 4.640 0.000 0.000 0.249 104 D C -0.064 176.333 176.300 0.160 0.000 1.062 104 D CA -0.035 54.073 54.000 0.179 0.000 0.891 104 D CB 1.855 42.726 40.800 0.118 0.000 1.186 104 D HN 0.192 nan 8.370 nan 0.000 0.432 105 V N 3.555 123.495 119.914 0.045 0.000 2.439 105 V HA -0.055 4.066 4.120 0.000 0.000 0.271 105 V C 1.068 177.120 176.094 -0.069 0.000 1.040 105 V CA -0.042 62.139 62.300 -0.198 0.000 1.002 105 V CB 0.333 32.021 31.823 -0.225 0.000 1.000 105 V HN 0.490 nan 8.190 nan 0.000 0.477 106 F N 3.750 123.566 119.950 -0.223 0.000 2.270 106 F HA 0.259 4.786 4.527 0.000 0.000 0.295 106 F C 0.967 176.683 175.800 -0.141 0.000 1.087 106 F CA 0.861 58.776 58.000 -0.142 0.000 1.365 106 F CB 0.449 39.375 39.000 -0.123 0.000 1.056 106 F HN 0.552 nan 8.300 nan 0.000 0.506 107 E N -0.461 119.529 120.200 -0.350 0.000 2.363 107 E HA 0.313 4.663 4.350 0.000 0.000 0.281 107 E C -1.670 174.795 176.600 -0.226 0.000 0.953 107 E CA -0.580 55.572 56.400 -0.413 0.000 0.778 107 E CB 1.854 31.261 29.700 -0.489 0.000 1.220 107 E HN -0.054 nan 8.360 nan 0.000 0.431 108 T N 3.890 118.340 114.554 -0.174 0.000 2.881 108 T HA 0.469 4.819 4.350 0.000 0.000 0.291 108 T C -0.727 173.947 174.700 -0.044 0.000 0.990 108 T CA -0.543 61.508 62.100 -0.082 0.000 0.976 108 T CB 0.479 69.302 68.868 -0.076 0.000 0.970 108 T HN 0.288 nan 8.240 nan 0.000 0.438 109 L N 3.018 124.263 121.223 0.036 0.000 2.362 109 L HA 0.786 5.126 4.340 0.000 0.000 0.275 109 L C -0.727 176.218 176.870 0.126 0.000 0.998 109 L CA -1.176 53.690 54.840 0.044 0.000 0.820 109 L CB 1.986 44.032 42.059 -0.022 0.000 1.270 109 L HN 0.338 nan 8.230 nan 0.000 0.415 110 V N 1.832 121.796 119.914 0.083 0.000 2.487 110 V HA 0.892 5.012 4.120 0.000 0.000 0.298 110 V C 0.255 176.435 176.094 0.143 0.000 1.028 110 V CA -0.336 62.030 62.300 0.110 0.000 0.860 110 V CB 1.632 33.496 31.823 0.068 0.000 0.991 110 V HN 0.918 nan 8.190 nan 0.000 0.427 111 G N 2.212 111.139 108.800 0.212 0.000 2.708 111 G HA2 0.695 4.655 3.960 0.000 0.000 0.289 111 G HA3 0.695 4.655 3.960 0.000 0.000 0.289 111 G C -2.001 173.144 174.900 0.408 0.000 1.416 111 G CA -0.671 44.603 45.100 0.289 0.000 0.829 111 G HN 0.683 nan 8.290 nan 0.000 0.480 112 V N -0.537 119.597 119.914 0.367 0.000 2.789 112 V HA 0.722 4.842 4.120 0.000 0.000 0.311 112 V C 0.048 176.253 176.094 0.184 0.000 1.073 112 V CA -0.453 61.944 62.300 0.161 0.000 0.921 112 V CB 2.212 33.976 31.823 -0.099 0.000 1.009 112 V HN 0.877 nan 8.190 nan 0.000 0.426 113 T N 6.455 121.009 114.554 0.001 0.000 2.907 113 T HA 0.432 4.782 4.350 0.000 0.000 0.298 113 T C -0.450 174.224 174.700 -0.043 0.000 1.017 113 T CA 0.008 62.071 62.100 -0.060 0.000 1.118 113 T CB 0.291 69.037 68.868 -0.203 0.000 0.948 113 T HN 0.698 nan 8.240 nan 0.000 0.531 114 K N 2.837 123.242 120.400 0.007 0.000 2.512 114 K HA 0.487 4.807 4.320 0.000 0.000 0.263 114 K C -2.453 174.124 176.600 -0.037 0.000 0.966 114 K CA -1.896 54.333 56.287 -0.097 0.000 0.851 114 K CB 1.569 33.845 32.500 -0.372 0.000 1.395 114 K HN 0.366 nan 8.250 nan 0.000 0.440 115 P HA 0.075 nan 4.420 nan 0.000 0.271 115 P C -0.460 176.842 177.300 0.003 0.000 1.233 115 P CA -0.303 62.786 63.100 -0.018 0.000 0.789 115 P CB 0.445 32.128 31.700 -0.027 0.000 0.951 116 L N 2.151 123.391 121.223 0.030 0.000 2.540 116 L HA 0.001 4.341 4.340 0.000 0.000 0.276 116 L C 1.799 178.673 176.870 0.007 0.000 1.212 116 L CA 0.169 55.044 54.840 0.057 0.000 0.893 116 L CB -0.389 41.712 42.059 0.070 0.000 1.138 116 L HN 0.357 nan 8.230 nan 0.000 0.491 117 N N 1.355 120.046 118.700 -0.014 0.000 2.402 117 N HA -0.029 4.711 4.740 0.000 0.000 0.174 117 N C 0.913 176.212 175.510 -0.352 0.000 1.027 117 N CA 1.047 53.957 53.050 -0.234 0.000 0.891 117 N CB 0.350 38.596 38.487 -0.401 0.000 1.016 117 N HN 0.567 nan 8.380 nan 0.000 0.439 118 Y N 0.057 120.411 120.300 0.090 0.000 2.697 118 Y HA 0.346 4.896 4.550 0.000 0.000 0.268 118 Y C 0.950 176.888 175.900 0.064 0.000 1.092 118 Y CA -0.184 57.964 58.100 0.079 0.000 1.304 118 Y CB 0.389 38.905 38.460 0.095 0.000 1.446 118 Y HN -0.160 nan 8.280 nan 0.000 0.491 119 I N 2.399 123.115 120.570 0.244 0.000 2.664 119 I HA 0.136 4.306 4.170 0.000 0.000 0.291 119 I C 0.393 176.574 176.117 0.106 0.000 1.120 119 I CA -0.092 61.302 61.300 0.156 0.000 1.503 119 I CB -1.916 36.172 38.000 0.146 0.000 1.506 119 I HN 0.104 nan 8.210 nan 0.000 0.621 120 S N 0.688 116.440 115.700 0.086 0.000 2.672 120 S HA 0.355 4.825 4.470 0.000 0.000 0.276 120 S C 1.156 175.785 174.600 0.048 0.000 1.207 120 S CA -0.676 57.557 58.200 0.056 0.000 1.002 120 S CB 2.368 65.590 63.200 0.035 0.000 0.998 120 S HN 0.360 nan 8.310 nan 0.000 0.542 121 K N 0.289 120.712 120.400 0.037 0.000 2.044 121 K HA -0.209 4.111 4.320 0.000 0.000 0.210 121 K C 1.611 178.228 176.600 0.029 0.000 1.049 121 K CA 2.043 58.349 56.287 0.031 0.000 0.927 121 K CB -0.433 32.081 32.500 0.025 0.000 0.713 121 K HN 0.781 nan 8.250 nan 0.000 0.443 122 D N 0.347 120.762 120.400 0.025 0.000 2.092 122 D HA -0.147 4.493 4.640 0.000 0.000 0.193 122 D C 1.500 177.817 176.300 0.028 0.000 0.994 122 D CA 1.638 55.651 54.000 0.022 0.000 0.828 122 D CB 0.203 41.012 40.800 0.015 0.000 0.963 122 D HN 0.116 nan 8.370 nan 0.000 0.450 123 K N -1.281 119.141 120.400 0.037 0.000 2.262 123 K HA 0.150 4.470 4.320 0.000 0.000 0.200 123 K C 0.345 176.980 176.600 0.059 0.000 1.049 123 K CA 0.389 56.706 56.287 0.050 0.000 0.979 123 K CB 0.481 33.019 32.500 0.063 0.000 0.773 123 K HN -0.108 nan 8.250 nan 0.000 0.474 124 S N 0.579 116.315 115.700 0.060 0.000 2.605 124 S HA 0.202 4.672 4.470 0.000 0.000 0.142 124 S C -2.368 172.262 174.600 0.050 0.000 1.452 124 S CA -1.180 57.056 58.200 0.060 0.000 1.240 124 S CB 0.581 63.831 63.200 0.082 0.000 1.538 124 S HN -0.075 nan 8.310 nan 0.000 0.394 125 P HA 0.023 nan 4.420 nan 0.000 0.217 125 P C 1.677 178.996 177.300 0.031 0.000 1.150 125 P CA 1.203 64.322 63.100 0.033 0.000 0.832 125 P CB -0.186 31.530 31.700 0.026 0.000 0.787 126 G N 0.811 109.629 108.800 0.029 0.000 2.453 126 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 126 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 126 G C 1.687 176.605 174.900 0.030 0.000 1.201 126 G CA 0.646 45.761 45.100 0.026 0.000 0.784 126 G HN 0.222 nan 8.290 nan 0.000 0.545 127 L N 0.651 121.896 121.223 0.037 0.000 2.141 127 L HA -0.043 4.297 4.340 0.000 0.000 0.209 127 L C 2.675 179.575 176.870 0.050 0.000 1.094 127 L CA 0.794 55.659 54.840 0.043 0.000 0.763 127 L CB -0.378 41.711 42.059 0.050 0.000 0.908 127 L HN 0.306 nan 8.230 nan 0.000 0.437 128 N N 0.720 119.451 118.700 0.052 0.000 2.120 128 N HA -0.215 4.526 4.740 0.000 0.000 0.188 128 N C 1.871 177.407 175.510 0.044 0.000 1.024 128 N CA 1.517 54.599 53.050 0.053 0.000 0.852 128 N CB 0.152 38.669 38.487 0.050 0.000 1.003 128 N HN 0.328 nan 8.380 nan 0.000 0.424 129 A N 0.536 123.378 122.820 0.036 0.000 1.902 129 A HA -0.012 4.308 4.320 0.000 0.000 0.217 129 A C 2.354 179.957 177.584 0.031 0.000 1.181 129 A CA 1.853 53.909 52.037 0.030 0.000 0.623 129 A CB -1.310 17.704 19.000 0.024 0.000 0.818 129 A HN 0.488 nan 8.150 nan 0.000 0.443 130 G N -0.420 108.399 108.800 0.031 0.000 2.422 130 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 130 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 130 G C 1.448 176.372 174.900 0.040 0.000 1.146 130 G CA 1.176 46.294 45.100 0.030 0.000 0.769 130 G HN 0.426 nan 8.290 nan 0.000 0.547 131 L N 1.159 122.412 121.223 0.049 0.000 2.093 131 L HA 0.032 4.373 4.340 0.000 0.000 0.208 131 L C 2.881 179.786 176.870 0.058 0.000 1.085 131 L CA 2.070 56.947 54.840 0.061 0.000 0.755 131 L CB -0.358 41.743 42.059 0.069 0.000 0.904 131 L HN 0.185 nan 8.230 nan 0.000 0.435 132 S N -1.318 114.411 115.700 0.049 0.000 2.395 132 S HA -0.091 4.379 4.470 0.000 0.000 0.225 132 S C 1.939 176.564 174.600 0.042 0.000 1.027 132 S CA 1.016 59.243 58.200 0.045 0.000 0.965 132 S CB -0.331 62.892 63.200 0.038 0.000 0.812 132 S HN 0.687 nan 8.310 nan 0.000 0.482 133 S N 1.705 117.426 115.700 0.036 0.000 2.481 133 S HA 0.306 4.776 4.470 0.000 0.000 0.231 133 S C 0.742 175.361 174.600 0.032 0.000 0.996 133 S CA 0.180 58.398 58.200 0.030 0.000 0.942 133 S CB -0.308 62.905 63.200 0.021 0.000 0.768 133 S HN 0.438 nan 8.310 nan 0.000 0.520 134 A N 1.418 124.263 122.820 0.042 0.000 2.320 134 A HA 0.615 4.935 4.320 0.000 0.000 0.287 134 A C 0.094 177.720 177.584 0.071 0.000 1.181 134 A CA -0.284 51.782 52.037 0.049 0.000 0.831 134 A CB 0.569 19.603 19.000 0.057 0.000 1.102 134 A HN 0.311 nan 8.150 nan 0.000 0.513 135 T N 1.759 116.354 114.554 0.069 0.000 2.886 135 T HA 0.448 4.798 4.350 0.000 0.000 0.292 135 T C -0.830 173.940 174.700 0.117 0.000 1.012 135 T CA -0.384 61.776 62.100 0.100 0.000 0.982 135 T CB 0.447 69.361 68.868 0.076 0.000 1.018 135 T HN 0.536 nan 8.240 nan 0.000 0.451 136 Y N 3.688 124.021 120.300 0.055 0.000 2.721 136 Y HA 0.266 4.816 4.550 0.000 0.000 0.329 136 Y C 0.995 176.923 175.900 0.048 0.000 1.211 136 Y CA 0.824 58.961 58.100 0.061 0.000 1.512 136 Y CB 0.588 39.091 38.460 0.072 0.000 1.249 136 Y HN 0.680 nan 8.280 nan 0.000 0.549 137 S N 3.179 118.551 115.700 -0.548 0.000 2.733 137 S HA 0.252 4.722 4.470 0.000 0.000 0.247 137 S C 0.690 175.050 174.600 -0.399 0.000 1.043 137 S CA 0.019 58.025 58.200 -0.324 0.000 1.066 137 S CB 0.404 63.502 63.200 -0.171 0.000 1.045 137 S HN 0.963 nan 8.310 nan 0.000 0.586 138 G N 3.111 111.426 108.800 -0.807 0.000 2.535 138 G HA2 0.508 4.468 3.960 0.000 0.000 0.282 138 G HA3 0.508 4.468 3.960 0.000 0.000 0.282 138 G C -2.392 172.461 174.900 -0.078 0.000 1.350 138 G CA -1.066 43.800 45.100 -0.389 0.000 1.039 138 G HN 0.150 nan 8.290 nan 0.000 0.509 139 P HA 0.349 nan 4.420 nan 0.000 0.275 139 P C -0.111 177.318 177.300 0.216 0.000 1.266 139 P CA -0.189 62.974 63.100 0.105 0.000 0.793 139 P CB 0.410 32.150 31.700 0.068 0.000 1.074 140 A N 1.596 124.504 122.820 0.146 0.000 2.566 140 A HA 0.210 4.530 4.320 0.000 0.000 0.245 140 A C -1.882 175.750 177.584 0.080 0.000 1.056 140 A CA -0.561 51.541 52.037 0.108 0.000 0.757 140 A CB -1.728 17.296 19.000 0.040 0.000 0.979 140 A HN 0.381 nan 8.150 nan 0.000 0.508 141 P HA 0.183 nan 4.420 nan 0.000 0.268 141 P C 0.281 177.527 177.300 -0.090 0.000 1.205 141 P CA 0.014 63.136 63.100 0.037 0.000 0.771 141 P CB 0.573 32.268 31.700 -0.009 0.000 0.858 142 R N 1.113 121.488 120.500 -0.209 0.000 2.335 142 R HA 0.160 4.500 4.340 0.000 0.000 0.210 142 R C -0.076 175.798 176.300 -0.711 0.000 0.892 142 R CA 0.378 56.159 56.100 -0.532 0.000 1.048 142 R CB 0.174 30.047 30.300 -0.711 0.000 1.067 142 R HN 0.512 nan 8.270 nan 0.000 0.524 143 Y N -0.773 119.498 120.300 -0.048 0.000 2.485 143 Y HA 0.472 5.022 4.550 0.000 0.000 0.345 143 Y C -0.265 175.559 175.900 -0.126 0.000 0.998 143 Y CA -1.214 56.842 58.100 -0.073 0.000 1.059 143 Y CB 1.911 40.321 38.460 -0.083 0.000 1.234 143 Y HN -0.362 nan 8.280 nan 0.000 0.461 144 V N 4.826 124.744 119.914 0.007 0.000 2.680 144 V HA 0.653 4.773 4.120 0.000 0.000 0.309 144 V C -1.195 174.783 176.094 -0.192 0.000 1.052 144 V CA -0.774 61.414 62.300 -0.187 0.000 0.908 144 V CB 1.427 33.050 31.823 -0.333 0.000 1.001 144 V HN 0.654 nan 8.190 nan 0.000 0.431 145 I N 6.567 126.950 120.570 -0.312 0.000 2.498 145 I HA 0.510 4.680 4.170 0.000 0.000 0.290 145 I C -0.864 175.178 176.117 -0.125 0.000 1.032 145 I CA -0.723 60.430 61.300 -0.245 0.000 1.073 145 I CB 1.958 39.660 38.000 -0.496 0.000 1.251 145 I HN 0.284 nan 8.210 nan 0.000 0.426 146 V N 7.139 126.979 119.914 -0.123 0.000 2.487 146 V HA 0.538 4.658 4.120 0.000 0.000 0.298 146 V C -0.197 175.831 176.094 -0.110 0.000 1.028 146 V CA -0.421 61.786 62.300 -0.154 0.000 0.860 146 V CB 2.481 34.101 31.823 -0.339 0.000 0.991 146 V HN 0.481 nan 8.190 nan 0.000 0.427 147 I N 6.916 127.467 120.570 -0.031 0.000 2.476 147 I HA 0.379 4.550 4.170 0.000 0.000 0.281 147 I C -2.576 173.520 176.117 -0.034 0.000 1.040 147 I CA -1.862 59.439 61.300 0.002 0.000 1.094 147 I CB 2.648 40.718 38.000 0.117 0.000 1.219 147 I HN 0.405 nan 8.210 nan 0.000 0.450 148 P HA 0.196 nan 4.420 nan 0.000 0.275 148 P C -0.731 176.571 177.300 0.003 0.000 1.228 148 P CA -0.165 62.901 63.100 -0.057 0.000 0.786 148 P CB 1.686 33.333 31.700 -0.088 0.000 0.927 149 V N 3.384 123.334 119.914 0.060 0.000 2.577 149 V HA 0.389 4.509 4.120 0.000 0.000 0.303 149 V C 0.124 176.291 176.094 0.122 0.000 1.042 149 V CA -0.568 61.784 62.300 0.086 0.000 0.872 149 V CB 1.974 33.854 31.823 0.095 0.000 0.998 149 V HN 0.486 nan 8.190 nan 0.000 0.423 150 K N 4.216 124.659 120.400 0.071 0.000 2.358 150 K HA 0.536 4.856 4.320 0.000 0.000 0.260 150 K C -0.555 176.093 176.600 0.081 0.000 0.956 150 K CA -0.717 55.626 56.287 0.094 0.000 0.834 150 K CB 1.271 33.810 32.500 0.065 0.000 1.102 150 K HN 0.608 nan 8.250 nan 0.000 0.431 151 K N 2.332 122.809 120.400 0.129 0.000 2.118 151 K HA 0.131 4.452 4.320 0.000 0.000 0.264 151 K C 0.096 176.782 176.600 0.144 0.000 1.000 151 K CA -0.753 55.514 56.287 -0.033 0.000 0.929 151 K CB 0.809 33.034 32.500 -0.459 0.000 1.021 151 K HN 0.701 nan 8.250 nan 0.000 0.463 152 N N -0.169 118.580 118.700 0.081 0.000 2.448 152 N HA 0.171 4.911 4.740 0.000 0.000 0.274 152 N C 0.638 176.307 175.510 0.266 0.000 1.239 152 N CA -0.278 52.874 53.050 0.170 0.000 0.982 152 N CB 0.396 38.943 38.487 0.099 0.000 1.199 152 N HN 0.458 nan 8.380 nan 0.000 0.576 153 A N -0.312 122.664 122.820 0.260 0.000 1.978 153 A HA -0.192 4.128 4.320 0.000 0.000 0.220 153 A C 1.827 179.537 177.584 0.210 0.000 1.170 153 A CA 1.462 53.666 52.037 0.279 0.000 0.636 153 A CB -1.008 18.101 19.000 0.182 0.000 0.810 153 A HN 0.839 nan 8.150 nan 0.000 0.448 154 E N -1.215 119.071 120.200 0.145 0.000 2.085 154 E HA -0.223 4.127 4.350 0.000 0.000 0.194 154 E C 1.828 178.481 176.600 0.089 0.000 0.994 154 E CA 1.149 57.609 56.400 0.100 0.000 0.801 154 E CB -0.268 29.480 29.700 0.079 0.000 0.743 154 E HN 0.894 nan 8.360 nan 0.000 0.453 155 W N 0.432 121.657 121.300 -0.126 0.000 2.333 155 W HA -0.224 4.436 4.660 0.000 0.000 0.316 155 W C 1.210 177.595 176.519 -0.224 0.000 1.215 155 W CA 1.282 58.456 57.345 -0.284 0.000 1.278 155 W CB -0.545 28.584 29.460 -0.552 0.000 1.154 155 W HN 0.167 nan 8.180 nan 0.000 0.486 156 W N 0.588 121.969 121.300 0.135 0.000 2.467 156 W HA -0.073 4.588 4.660 0.000 0.000 0.275 156 W C 2.285 178.778 176.519 -0.044 0.000 1.239 156 W CA 0.920 58.282 57.345 0.029 0.000 1.266 156 W CB -1.012 28.530 29.460 0.136 0.000 1.112 156 W HN -0.039 nan 8.180 nan 0.000 0.576 157 N N 0.264 119.056 118.700 0.152 0.000 2.120 157 N HA -0.106 4.635 4.740 0.000 0.000 0.188 157 N C 0.835 176.337 175.510 -0.014 0.000 1.024 157 N CA 0.536 53.627 53.050 0.068 0.000 0.852 157 N CB -0.219 38.301 38.487 0.056 0.000 1.003 157 N HN 0.033 nan 8.380 nan 0.000 0.424 158 M N 1.193 120.728 119.600 -0.107 0.000 2.252 158 M HA -0.036 4.444 4.480 0.000 0.000 0.321 158 M C 0.741 176.951 176.300 -0.150 0.000 1.070 158 M CA -0.047 55.152 55.300 -0.168 0.000 1.143 158 M CB 0.556 32.967 32.600 -0.315 0.000 1.498 158 M HN 0.116 nan 8.290 nan 0.000 0.445 159 S N 1.778 117.411 115.700 -0.111 0.000 2.593 159 S HA 0.185 4.656 4.470 0.000 0.000 0.269 159 S C -2.069 172.481 174.600 -0.083 0.000 1.334 159 S CA -1.221 56.938 58.200 -0.069 0.000 1.015 159 S CB 0.384 63.559 63.200 -0.043 0.000 0.912 159 S HN 0.454 nan 8.310 nan 0.000 0.541 160 P HA -0.115 nan 4.420 nan 0.000 0.216 160 P C 1.030 178.356 177.300 0.043 0.000 1.150 160 P CA 1.360 64.481 63.100 0.035 0.000 0.843 160 P CB -0.001 31.723 31.700 0.040 0.000 0.787 161 E N -0.480 119.725 120.200 0.008 0.000 2.072 161 E HA -0.172 4.178 4.350 0.000 0.000 0.191 161 E C 1.983 178.568 176.600 -0.025 0.000 0.985 161 E CA 1.117 57.522 56.400 0.008 0.000 0.801 161 E CB -0.634 29.067 29.700 0.001 0.000 0.750 161 E HN 0.362 nan 8.360 nan 0.000 0.452 162 E N 0.224 120.380 120.200 -0.072 0.000 2.077 162 E HA -0.119 4.231 4.350 0.000 0.000 0.193 162 E C 2.062 178.544 176.600 -0.196 0.000 0.989 162 E CA 0.914 57.244 56.400 -0.117 0.000 0.800 162 E CB 0.041 29.657 29.700 -0.141 0.000 0.746 162 E HN 0.106 nan 8.360 nan 0.000 0.452 163 R N 0.078 120.392 120.500 -0.309 0.000 2.092 163 R HA -0.128 4.212 4.340 0.000 0.000 0.231 163 R C 2.434 178.539 176.300 -0.325 0.000 1.119 163 R CA 0.835 56.608 56.100 -0.546 0.000 0.970 163 R CB -0.343 29.557 30.300 -0.668 0.000 0.864 163 R HN 0.148 nan 8.270 nan 0.000 0.440 164 L N 1.647 122.835 121.223 -0.058 0.000 2.017 164 L HA -0.170 4.170 4.340 0.000 0.000 0.208 164 L C 1.952 178.817 176.870 -0.008 0.000 1.073 164 L CA 1.884 56.761 54.840 0.061 0.000 0.745 164 L CB -0.342 41.828 42.059 0.184 0.000 0.894 164 L HN -0.071 nan 8.230 nan 0.000 0.432 165 K N -0.627 119.764 120.400 -0.014 0.000 2.044 165 K HA -0.193 4.127 4.320 0.000 0.000 0.210 165 K C 2.045 178.642 176.600 -0.005 0.000 1.049 165 K CA 1.770 58.053 56.287 -0.006 0.000 0.927 165 K CB -0.114 32.379 32.500 -0.012 0.000 0.713 165 K HN 0.363 nan 8.250 nan 0.000 0.443 166 E N -0.017 120.174 120.200 -0.014 0.000 2.110 166 E HA -0.173 4.178 4.350 0.000 0.000 0.193 166 E C 1.896 178.513 176.600 0.028 0.000 0.988 166 E CA 1.043 57.469 56.400 0.043 0.000 0.804 166 E CB -0.060 29.745 29.700 0.175 0.000 0.745 166 E HN 0.314 nan 8.360 nan 0.000 0.458 167 M N 0.482 120.051 119.600 -0.051 0.000 2.319 167 M HA -0.050 4.430 4.480 0.000 0.000 0.265 167 M C 1.791 178.118 176.300 0.046 0.000 1.068 167 M CA 1.022 56.277 55.300 -0.074 0.000 1.118 167 M CB -0.686 31.740 32.600 -0.289 0.000 1.395 167 M HN 0.099 nan 8.290 nan 0.000 0.435 168 E N -0.325 119.897 120.200 0.036 0.000 2.107 168 E HA -0.104 4.246 4.350 0.000 0.000 0.191 168 E C 2.141 178.767 176.600 0.042 0.000 0.982 168 E CA 0.940 57.369 56.400 0.049 0.000 0.809 168 E CB 0.036 29.760 29.700 0.039 0.000 0.756 168 E HN 0.228 nan 8.360 nan 0.000 0.459 169 V N 0.860 120.797 119.914 0.038 0.000 2.343 169 V HA -0.270 3.850 4.120 0.000 0.000 0.247 169 V C 2.251 178.364 176.094 0.032 0.000 1.051 169 V CA 2.232 64.549 62.300 0.027 0.000 1.036 169 V CB -0.568 31.268 31.823 0.022 0.000 0.654 169 V HN 0.337 nan 8.190 nan 0.000 0.451 170 H N 0.575 119.618 119.070 -0.046 0.000 2.321 170 H HA -0.159 4.397 4.556 0.000 0.000 0.300 170 H C 2.283 177.591 175.328 -0.033 0.000 1.087 170 H CA 2.406 58.416 56.048 -0.063 0.000 1.319 170 H CB -0.174 29.527 29.762 -0.102 0.000 1.379 170 H HN 0.382 nan 8.280 nan 0.000 0.501 171 T N -0.749 113.816 114.554 0.020 0.000 2.942 171 T HA -0.104 4.246 4.350 0.000 0.000 0.265 171 T C 1.924 176.606 174.700 -0.031 0.000 1.062 171 T CA 1.348 63.445 62.100 -0.005 0.000 1.139 171 T CB -0.395 68.521 68.868 0.081 0.000 0.883 171 T HN 0.430 nan 8.240 nan 0.000 0.468 172 T N 2.693 117.237 114.554 -0.018 0.000 2.607 172 T HA -0.099 4.251 4.350 0.000 0.000 0.267 172 T C -0.321 174.365 174.700 -0.023 0.000 1.049 172 T CA 1.560 63.652 62.100 -0.014 0.000 1.162 172 T CB -1.155 67.707 68.868 -0.009 0.000 0.863 172 T HN 0.426 nan 8.240 nan 0.000 0.424 173 P HA 0.094 nan 4.420 nan 0.000 0.245 173 P C 1.277 178.613 177.300 0.060 0.000 1.206 173 P CA 0.933 64.030 63.100 -0.005 0.000 0.781 173 P CB -0.247 31.444 31.700 -0.014 0.000 0.994 174 T N -3.203 111.356 114.554 0.008 0.000 3.054 174 T HA 0.094 4.444 4.350 0.000 0.000 0.259 174 T C 1.953 176.737 174.700 0.140 0.000 1.092 174 T CA 0.077 62.232 62.100 0.091 0.000 1.121 174 T CB -1.047 67.748 68.868 -0.122 0.000 0.912 174 T HN -0.044 nan 8.240 nan 0.000 0.489 175 L N 1.317 122.571 121.223 0.051 0.000 2.043 175 L HA -0.134 4.206 4.340 0.000 0.000 0.212 175 L C 3.305 180.180 176.870 0.007 0.000 1.075 175 L CA 1.545 56.409 54.840 0.039 0.000 0.752 175 L CB -0.897 41.171 42.059 0.015 0.000 0.891 175 L HN 0.405 nan 8.230 nan 0.000 0.432 176 A N -0.675 122.096 122.820 -0.082 0.000 1.986 176 A HA -0.250 4.071 4.320 0.000 0.000 0.220 176 A C 1.874 179.282 177.584 -0.294 0.000 1.171 176 A CA 1.731 53.623 52.037 -0.241 0.000 0.640 176 A CB -0.832 17.918 19.000 -0.417 0.000 0.811 176 A HN 0.501 nan 8.150 nan 0.000 0.451 177 Y N -0.573 119.721 120.300 -0.010 0.000 2.511 177 Y HA 0.186 4.736 4.550 0.000 0.000 0.279 177 Y C 1.837 177.778 175.900 0.068 0.000 1.157 177 Y CA 0.188 58.296 58.100 0.012 0.000 1.300 177 Y CB -0.233 38.218 38.460 -0.015 0.000 1.052 177 Y HN 0.171 nan 8.280 nan 0.000 0.529 178 L N -0.195 121.138 121.223 0.183 0.000 2.265 178 L HA -0.174 4.166 4.340 0.000 0.000 0.215 178 L C 2.252 179.227 176.870 0.175 0.000 1.117 178 L CA 0.997 55.951 54.840 0.191 0.000 0.782 178 L CB -0.603 41.541 42.059 0.143 0.000 0.914 178 L HN 0.280 nan 8.230 nan 0.000 0.441 179 V N -3.788 116.172 119.914 0.077 0.000 2.913 179 V HA -0.098 4.022 4.120 0.000 0.000 0.260 179 V C 1.717 177.752 176.094 -0.099 0.000 1.098 179 V CA 1.813 64.105 62.300 -0.013 0.000 1.121 179 V CB -0.463 31.325 31.823 -0.059 0.000 0.714 179 V HN 0.422 nan 8.190 nan 0.000 0.487 180 N N -0.650 118.092 118.700 0.070 0.000 2.297 180 N HA 0.217 4.957 4.740 0.000 0.000 0.208 180 N C -0.150 175.579 175.510 0.365 0.000 1.176 180 N CA 0.557 53.671 53.050 0.106 0.000 0.882 180 N CB 1.589 40.161 38.487 0.143 0.000 1.134 180 N HN 0.417 nan 8.380 nan 0.000 0.489 181 V N 1.720 121.892 119.914 0.429 0.000 2.623 181 V HA 0.388 4.508 4.120 0.000 0.000 0.304 181 V C -0.457 175.866 176.094 0.381 0.000 1.054 181 V CA -1.022 61.527 62.300 0.415 0.000 0.882 181 V CB 2.231 34.276 31.823 0.369 0.000 1.002 181 V HN -0.089 nan 8.190 nan 0.000 0.424 182 K N 4.335 124.879 120.400 0.239 0.000 2.143 182 K HA 0.727 5.047 4.320 0.000 0.000 0.272 182 K C -0.198 176.535 176.600 0.222 0.000 1.001 182 K CA -0.711 55.659 56.287 0.139 0.000 0.915 182 K CB 1.488 33.943 32.500 -0.075 0.000 1.047 182 K HN 0.820 nan 8.250 nan 0.000 0.458 183 R N 0.971 121.582 120.500 0.185 0.000 2.744 183 R HA 0.514 4.854 4.340 0.000 0.000 0.279 183 R C -1.293 175.018 176.300 0.018 0.000 0.977 183 R CA -1.162 54.987 56.100 0.081 0.000 0.906 183 R CB 1.803 32.251 30.300 0.246 0.000 1.197 183 R HN 0.438 nan 8.270 nan 0.000 0.463 184 K N 2.551 122.912 120.400 -0.065 0.000 2.553 184 K HA 0.326 4.646 4.320 0.000 0.000 0.250 184 K C -1.867 174.674 176.600 -0.098 0.000 0.953 184 K CA -0.916 55.349 56.287 -0.036 0.000 0.800 184 K CB 1.915 34.446 32.500 0.051 0.000 1.243 184 K HN 0.528 nan 8.250 nan 0.000 0.435 185 L N 4.985 126.106 121.223 -0.170 0.000 2.296 185 L HA 0.494 4.834 4.340 0.000 0.000 0.286 185 L C -1.755 174.979 176.870 -0.226 0.000 1.023 185 L CA -0.115 54.646 54.840 -0.132 0.000 0.812 185 L CB 0.636 42.625 42.059 -0.118 0.000 1.223 185 L HN 0.573 nan 8.230 nan 0.000 0.421 186 Y N 2.982 123.289 120.300 0.011 0.000 2.468 186 Y HA 0.530 5.080 4.550 0.000 0.000 0.342 186 Y C -0.474 175.438 175.900 0.020 0.000 1.021 186 Y CA -0.638 57.516 58.100 0.089 0.000 1.079 186 Y CB 1.512 40.070 38.460 0.164 0.000 1.226 186 Y HN 0.564 nan 8.280 nan 0.000 0.460 187 H N -0.186 119.063 119.070 0.298 0.000 2.459 187 H HA 0.395 4.951 4.556 0.000 0.000 0.332 187 H C -0.075 175.300 175.328 0.079 0.000 1.094 187 H CA -0.391 55.759 56.048 0.170 0.000 1.224 187 H CB 1.772 31.626 29.762 0.153 0.000 1.449 187 H HN 0.644 nan 8.280 nan 0.000 0.484 188 S N 0.866 116.585 115.700 0.032 0.000 2.604 188 S HA 0.037 4.507 4.470 0.000 0.000 0.235 188 S C 0.270 174.851 174.600 -0.032 0.000 1.043 188 S CA -0.231 57.982 58.200 0.022 0.000 0.997 188 S CB 0.517 63.714 63.200 -0.004 0.000 0.956 188 S HN 0.636 nan 8.310 nan 0.000 0.535 189 T N 2.324 116.818 114.554 -0.100 0.000 2.866 189 T HA 0.346 4.696 4.350 0.000 0.000 0.293 189 T C 1.410 176.069 174.700 -0.069 0.000 1.005 189 T CA 1.214 63.245 62.100 -0.116 0.000 1.162 189 T CB 0.261 69.018 68.868 -0.186 0.000 0.968 189 T HN 0.565 nan 8.240 nan 0.000 0.530 190 G N 2.490 111.251 108.800 -0.066 0.000 2.284 190 G HA2 -0.260 3.701 3.960 0.000 0.000 0.247 190 G HA3 -0.260 3.701 3.960 0.000 0.000 0.247 190 G C 0.784 175.674 174.900 -0.017 0.000 1.012 190 G CA 0.310 45.383 45.100 -0.045 0.000 0.618 190 G HN 0.649 nan 8.290 nan 0.000 0.521 191 L N -0.446 120.778 121.223 0.001 0.000 2.513 191 L HA 0.424 4.764 4.340 0.000 0.000 0.222 191 L C 0.740 177.613 176.870 0.006 0.000 1.096 191 L CA 0.543 55.395 54.840 0.022 0.000 0.857 191 L CB 0.192 42.296 42.059 0.074 0.000 1.026 191 L HN 0.257 nan 8.230 nan 0.000 0.469 192 D N -1.629 118.765 120.400 -0.009 0.000 2.713 192 D HA 0.103 4.743 4.640 0.000 0.000 0.306 192 D C -1.024 175.256 176.300 -0.033 0.000 1.299 192 D CA -0.396 53.592 54.000 -0.020 0.000 0.823 192 D CB 1.538 42.331 40.800 -0.012 0.000 1.353 192 D HN -0.224 nan 8.370 nan 0.000 0.447 193 D N 0.283 120.660 120.400 -0.039 0.000 2.413 193 D HA 0.132 4.772 4.640 0.000 0.000 0.237 193 D C 0.134 176.413 176.300 -0.034 0.000 1.171 193 D CA 0.504 54.482 54.000 -0.038 0.000 0.839 193 D CB 0.396 41.171 40.800 -0.043 0.000 0.950 193 D HN 0.084 nan 8.370 nan 0.000 0.499 194 T N -1.239 113.292 114.554 -0.037 0.000 2.812 194 T HA 0.183 4.533 4.350 0.000 0.000 0.294 194 T C -0.044 174.615 174.700 -0.069 0.000 1.159 194 T CA -0.602 61.479 62.100 -0.032 0.000 1.008 194 T CB 1.967 70.817 68.868 -0.031 0.000 1.289 194 T HN -0.324 nan 8.240 nan 0.000 0.514 195 D N -0.162 120.181 120.400 -0.096 0.000 2.323 195 D HA 0.274 4.914 4.640 0.000 0.000 0.218 195 D C -0.183 175.660 176.300 -0.762 0.000 0.973 195 D CA 1.020 54.798 54.000 -0.370 0.000 0.890 195 D CB 0.350 41.002 40.800 -0.247 0.000 1.011 195 D HN 0.379 nan 8.370 nan 0.000 0.499 196 F N -0.259 119.712 119.950 0.034 0.000 2.599 196 F HA 0.484 5.011 4.527 0.000 0.000 0.311 196 F C -0.431 175.343 175.800 -0.043 0.000 1.076 196 F CA -1.051 56.933 58.000 -0.026 0.000 0.937 196 F CB 1.796 40.740 39.000 -0.093 0.000 1.282 196 F HN -0.392 nan 8.300 nan 0.000 0.460 197 I N 1.503 122.163 120.570 0.149 0.000 2.382 197 I HA 0.386 4.556 4.170 0.000 0.000 0.286 197 I C -0.302 175.848 176.117 0.055 0.000 1.002 197 I CA -0.615 60.676 61.300 -0.015 0.000 1.135 197 I CB 1.885 39.748 38.000 -0.228 0.000 1.288 197 I HN 0.647 nan 8.210 nan 0.000 0.448 198 T N 2.597 117.145 114.554 -0.011 0.000 2.875 198 T HA 0.529 4.879 4.350 0.000 0.000 0.284 198 T C -0.927 173.649 174.700 -0.206 0.000 0.995 198 T CA -0.580 61.471 62.100 -0.083 0.000 1.060 198 T CB 1.425 70.339 68.868 0.077 0.000 0.967 198 T HN 0.452 nan 8.240 nan 0.000 0.476 199 Y N 2.680 122.607 120.300 -0.622 0.000 2.386 199 Y HA 0.631 5.181 4.550 0.000 0.000 0.334 199 Y C -2.188 173.249 175.900 -0.771 0.000 1.002 199 Y CA -1.874 55.980 58.100 -0.409 0.000 1.068 199 Y CB 1.366 39.875 38.460 0.082 0.000 1.203 199 Y HN 0.735 nan 8.280 nan 0.000 0.443 200 F N 3.426 123.010 119.950 -0.610 0.000 2.565 200 F HA 0.563 5.090 4.527 0.000 0.000 0.313 200 F C -0.659 174.782 175.800 -0.599 0.000 1.091 200 F CA -0.913 56.833 58.000 -0.424 0.000 0.915 200 F CB 2.258 41.129 39.000 -0.214 0.000 1.208 200 F HN 0.390 nan 8.300 nan 0.000 0.453 201 E N 0.607 120.716 120.200 -0.152 0.000 2.266 201 E HA 0.684 5.034 4.350 0.000 0.000 0.268 201 E C -1.008 175.606 176.600 0.023 0.000 0.879 201 E CA -0.965 55.367 56.400 -0.114 0.000 0.762 201 E CB 2.861 32.509 29.700 -0.087 0.000 1.199 201 E HN 0.557 nan 8.360 nan 0.000 0.422 202 T N 0.280 114.876 114.554 0.069 0.000 2.802 202 T HA 0.145 4.495 4.350 0.000 0.000 0.311 202 T C -0.984 173.863 174.700 0.245 0.000 1.405 202 T CA -0.472 61.749 62.100 0.202 0.000 1.016 202 T CB 1.660 70.653 68.868 0.208 0.000 1.352 202 T HN 0.452 nan 8.240 nan 0.000 0.498 203 D N 0.549 121.114 120.400 0.275 0.000 2.379 203 D HA 0.206 4.846 4.640 0.000 0.000 0.208 203 D C -0.275 176.195 176.300 0.283 0.000 1.065 203 D CA 0.085 54.245 54.000 0.266 0.000 0.848 203 D CB 0.441 41.350 40.800 0.181 0.000 0.949 203 D HN 0.386 nan 8.370 nan 0.000 0.509 204 D N 0.413 120.945 120.400 0.221 0.000 2.438 204 D HA 0.112 4.752 4.640 0.000 0.000 0.257 204 D C 1.016 177.383 176.300 0.113 0.000 1.148 204 D CA -0.302 53.786 54.000 0.148 0.000 0.902 204 D CB 0.558 41.435 40.800 0.128 0.000 1.062 204 D HN 0.089 nan 8.370 nan 0.000 0.518 205 L N 1.605 122.840 121.223 0.020 0.000 2.275 205 L HA -0.067 4.273 4.340 0.000 0.000 0.215 205 L C 2.116 179.003 176.870 0.029 0.000 1.119 205 L CA 0.796 55.622 54.840 -0.023 0.000 0.790 205 L CB -0.154 41.769 42.059 -0.227 0.000 0.919 205 L HN 0.300 nan 8.230 nan 0.000 0.443 206 T N 0.024 114.591 114.554 0.023 0.000 2.746 206 T HA -0.161 4.189 4.350 0.000 0.000 0.267 206 T C 2.110 176.837 174.700 0.044 0.000 1.039 206 T CA 1.321 63.434 62.100 0.023 0.000 1.142 206 T CB -0.162 68.720 68.868 0.022 0.000 0.866 206 T HN 0.458 nan 8.240 nan 0.000 0.444 207 A N 1.021 123.897 122.820 0.093 0.000 1.908 207 A HA -0.072 4.248 4.320 0.000 0.000 0.218 207 A C 2.018 179.615 177.584 0.022 0.000 1.181 207 A CA 1.442 53.571 52.037 0.153 0.000 0.627 207 A CB -1.033 18.098 19.000 0.218 0.000 0.818 207 A HN 0.468 nan 8.150 nan 0.000 0.445 208 F N 1.372 121.260 119.950 -0.104 0.000 2.134 208 F HA -0.196 4.331 4.527 0.000 0.000 0.299 208 F C 2.222 177.860 175.800 -0.269 0.000 1.097 208 F CA 1.868 59.733 58.000 -0.224 0.000 1.264 208 F CB -0.328 38.562 39.000 -0.182 0.000 1.001 208 F HN 0.415 nan 8.300 nan 0.000 0.479 209 N N 0.299 118.918 118.700 -0.136 0.000 2.069 209 N HA -0.256 4.484 4.740 0.000 0.000 0.191 209 N C 1.578 176.924 175.510 -0.273 0.000 1.031 209 N CA 1.688 54.627 53.050 -0.186 0.000 0.852 209 N CB -0.358 38.086 38.487 -0.072 0.000 1.018 209 N HN 0.298 nan 8.380 nan 0.000 0.423 210 N N 1.259 119.832 118.700 -0.212 0.000 2.166 210 N HA -0.146 4.595 4.740 0.000 0.000 0.186 210 N C 1.862 177.112 175.510 -0.433 0.000 1.019 210 N CA 0.531 53.479 53.050 -0.171 0.000 0.856 210 N CB -0.564 37.963 38.487 0.067 0.000 0.993 210 N HN 0.311 nan 8.380 nan 0.000 0.426 211 L N 0.970 121.629 121.223 -0.940 0.000 1.989 211 L HA -0.085 4.255 4.340 0.000 0.000 0.211 211 L C 2.102 178.483 176.870 -0.816 0.000 1.071 211 L CA 1.630 55.645 54.840 -1.375 0.000 0.749 211 L CB -0.591 40.574 42.059 -1.491 0.000 0.890 211 L HN 0.044 nan 8.230 nan 0.000 0.431 212 M N -0.921 118.199 119.600 -0.799 0.000 2.149 212 M HA -0.194 4.286 4.480 0.000 0.000 0.261 212 M C 2.382 178.471 176.300 -0.352 0.000 1.064 212 M CA 1.707 56.662 55.300 -0.574 0.000 1.102 212 M CB -1.069 31.195 32.600 -0.560 0.000 1.369 212 M HN 0.363 nan 8.290 nan 0.000 0.408 213 L N -0.967 120.075 121.223 -0.302 0.000 2.093 213 L HA -0.177 4.163 4.340 0.000 0.000 0.208 213 L C 2.564 179.338 176.870 -0.160 0.000 1.085 213 L CA 0.846 55.573 54.840 -0.189 0.000 0.755 213 L CB -0.677 41.297 42.059 -0.142 0.000 0.904 213 L HN 0.234 nan 8.230 nan 0.000 0.435 214 S N -0.146 115.444 115.700 -0.184 0.000 2.383 214 S HA -0.142 4.328 4.470 0.000 0.000 0.229 214 S C 1.853 176.370 174.600 -0.139 0.000 1.030 214 S CA 1.127 59.255 58.200 -0.120 0.000 1.002 214 S CB -0.148 63.008 63.200 -0.073 0.000 0.829 214 S HN 0.163 nan 8.310 nan 0.000 0.467 215 L N 1.321 122.422 121.223 -0.204 0.000 2.072 215 L HA 0.152 4.492 4.340 0.000 0.000 0.205 215 L C 2.604 179.399 176.870 -0.126 0.000 1.079 215 L CA 1.490 56.224 54.840 -0.177 0.000 0.752 215 L CB -1.672 40.254 42.059 -0.222 0.000 0.906 215 L HN 0.277 nan 8.230 nan 0.000 0.436 216 A N -1.100 121.639 122.820 -0.135 0.000 1.978 216 A HA -0.192 4.128 4.320 0.000 0.000 0.220 216 A C 1.485 179.023 177.584 -0.077 0.000 1.170 216 A CA 1.018 52.993 52.037 -0.102 0.000 0.636 216 A CB -0.415 18.522 19.000 -0.106 0.000 0.810 216 A HN 0.501 nan 8.150 nan 0.000 0.448 230 P HA 0.306 nan 4.420 nan 0.000 0.276 230 P C -0.599 176.691 177.300 -0.017 0.000 1.235 230 P CA 0.037 63.135 63.100 -0.002 0.000 0.772 230 P CB 0.577 32.293 31.700 0.026 0.000 0.871 231 T N 2.438 116.983 114.554 -0.015 0.000 2.771 231 T HA 0.320 4.670 4.350 0.000 0.000 0.291 231 T C 0.140 174.807 174.700 -0.055 0.000 0.954 231 T CA -0.018 62.067 62.100 -0.026 0.000 1.045 231 T CB 0.345 69.211 68.868 -0.002 0.000 0.917 231 T HN 0.317 nan 8.240 nan 0.000 0.484 232 T N 4.348 118.836 114.554 -0.109 0.000 2.770 232 T HA 0.521 4.871 4.350 0.000 0.000 0.283 232 T C -0.724 173.911 174.700 -0.109 0.000 0.988 232 T CA -0.629 61.380 62.100 -0.152 0.000 0.957 232 T CB 0.848 69.507 68.868 -0.348 0.000 0.930 232 T HN 0.312 nan 8.240 nan 0.000 0.443 233 L N 3.527 124.730 121.223 -0.033 0.000 2.333 233 L HA 0.875 5.215 4.340 0.000 0.000 0.280 233 L C -0.009 176.930 176.870 0.116 0.000 1.004 233 L CA 0.133 54.975 54.840 0.003 0.000 0.820 233 L CB 1.024 43.065 42.059 -0.030 0.000 1.247 233 L HN 0.774 nan 8.230 nan 0.000 0.416 234 G N 1.728 110.638 108.800 0.184 0.000 2.827 234 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 234 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 234 G C -1.455 173.588 174.900 0.240 0.000 1.362 234 G CA -0.494 44.763 45.100 0.261 0.000 0.809 234 G HN 0.526 nan 8.290 nan 0.000 0.522 235 T N 0.104 114.791 114.554 0.221 0.000 2.863 235 T HA 0.569 4.919 4.350 0.000 0.000 0.285 235 T C -0.327 174.363 174.700 -0.017 0.000 1.009 235 T CA -0.331 61.816 62.100 0.078 0.000 0.989 235 T CB 0.883 69.844 68.868 0.155 0.000 1.004 235 T HN 0.339 nan 8.240 nan 0.000 0.455 236 I N 5.494 125.915 120.570 -0.248 0.000 2.371 236 I HA 0.396 4.566 4.170 0.000 0.000 0.290 236 I C 0.323 176.081 176.117 -0.598 0.000 1.028 236 I CA -0.375 60.800 61.300 -0.207 0.000 1.345 236 I CB 0.402 38.339 38.000 -0.105 0.000 1.407 236 I HN 0.547 nan 8.210 nan 0.000 0.501 237 H N 2.722 121.731 119.070 -0.102 0.000 2.966 237 H HA 0.270 4.827 4.556 0.000 0.000 0.330 237 H C -0.553 174.686 175.328 -0.149 0.000 1.292 237 H CA -0.824 55.158 56.048 -0.110 0.000 1.127 237 H CB 1.874 31.578 29.762 -0.097 0.000 1.863 237 H HN 0.552 nan 8.280 nan 0.000 0.543 238 S N 0.861 116.577 115.700 0.026 0.000 2.572 238 S HA 0.067 4.537 4.470 0.000 0.000 0.279 238 S C -1.876 172.679 174.600 -0.075 0.000 1.341 238 S CA -0.783 57.391 58.200 -0.042 0.000 1.043 238 S CB 1.436 64.623 63.200 -0.022 0.000 0.887 238 S HN 0.324 nan 8.310 nan 0.000 0.516 239 P HA -0.187 nan 4.420 nan 0.000 0.216 239 P C 1.569 178.811 177.300 -0.097 0.000 1.153 239 P CA 1.741 64.763 63.100 -0.129 0.000 0.858 239 P CB -0.075 31.589 31.700 -0.060 0.000 0.789 240 E N -0.423 119.745 120.200 -0.053 0.000 2.153 240 E HA -0.215 4.135 4.350 0.000 0.000 0.194 240 E C 1.173 177.735 176.600 -0.063 0.000 0.988 240 E CA 1.298 57.673 56.400 -0.041 0.000 0.811 240 E CB -0.919 28.771 29.700 -0.017 0.000 0.746 240 E HN 0.148 nan 8.360 nan 0.000 0.466 241 D N 0.968 121.326 120.400 -0.071 0.000 2.144 241 D HA -0.105 4.536 4.640 0.000 0.000 0.200 241 D C 2.182 178.384 176.300 -0.164 0.000 0.978 241 D CA 1.150 55.086 54.000 -0.106 0.000 0.833 241 D CB -0.101 40.639 40.800 -0.099 0.000 0.961 241 D HN 0.120 nan 8.370 nan 0.000 0.470 242 V N 1.522 121.338 119.914 -0.163 0.000 2.295 242 V HA -0.221 3.899 4.120 0.000 0.000 0.246 242 V C 2.433 178.410 176.094 -0.194 0.000 1.049 242 V CA 1.052 63.241 62.300 -0.186 0.000 1.024 242 V CB -0.324 31.378 31.823 -0.202 0.000 0.648 242 V HN 0.192 nan 8.190 nan 0.000 0.447 243 I N -0.028 120.424 120.570 -0.196 0.000 2.226 243 I HA -0.219 3.951 4.170 0.000 0.000 0.245 243 I C 2.425 178.503 176.117 -0.066 0.000 1.100 243 I CA 1.657 62.853 61.300 -0.173 0.000 1.374 243 I CB -1.275 36.650 38.000 -0.126 0.000 1.057 243 I HN 0.373 nan 8.210 nan 0.000 0.413 244 K N 1.055 121.423 120.400 -0.054 0.000 2.063 244 K HA -0.150 4.170 4.320 0.000 0.000 0.208 244 K C 2.231 178.821 176.600 -0.017 0.000 1.048 244 K CA 1.704 57.977 56.287 -0.023 0.000 0.928 244 K CB -0.230 32.247 32.500 -0.039 0.000 0.713 244 K HN 0.317 nan 8.250 nan 0.000 0.442 245 A N 0.968 123.754 122.820 -0.058 0.000 1.972 245 A HA -0.118 4.202 4.320 0.000 0.000 0.219 245 A C 1.995 179.591 177.584 0.020 0.000 1.169 245 A CA 1.284 53.295 52.037 -0.043 0.000 0.635 245 A CB -0.436 18.503 19.000 -0.101 0.000 0.810 245 A HN 0.181 nan 8.150 nan 0.000 0.446 246 L N -1.352 119.886 121.223 0.026 0.000 2.341 246 L HA 0.041 4.381 4.340 0.000 0.000 0.214 246 L C 2.846 179.912 176.870 0.327 0.000 1.115 246 L CA 0.596 55.503 54.840 0.111 0.000 0.820 246 L CB -0.278 41.753 42.059 -0.046 0.000 0.944 246 L HN 0.382 nan 8.230 nan 0.000 0.452 247 A N -0.456 122.521 122.820 0.261 0.000 1.929 247 A HA -0.144 4.176 4.320 0.000 0.000 0.216 247 A C 1.164 178.820 177.584 0.121 0.000 1.176 247 A CA 0.808 53.014 52.037 0.283 0.000 0.628 247 A CB -0.352 18.747 19.000 0.164 0.000 0.816 247 A HN 0.359 nan 8.150 nan 0.000 0.444 248 D N 0.000 120.451 120.400 0.086 0.000 6.856 248 D HA 0.000 4.640 4.640 0.000 0.000 0.175 248 D CA 0.000 54.025 54.000 0.041 0.000 0.868 248 D CB 0.000 40.816 40.800 0.027 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683