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 2qhm_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGXXXXG EVQLAVNRVT EEAVAVKIVD MKXXXXXXXN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK GAKRPRVTS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.512 177.584 -0.120 0.000 1.274 2 A CA 0.000 51.986 52.037 -0.086 0.000 0.836 2 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 3 V N 2.281 122.124 119.914 -0.118 0.000 2.506 3 V HA 0.089 4.104 4.120 -0.175 0.000 0.296 3 V C -1.096 174.866 176.094 -0.220 0.000 1.004 3 V CA 0.266 62.475 62.300 -0.152 0.000 1.150 3 V CB -0.387 31.367 31.823 -0.116 0.000 0.911 3 V HN 0.468 nan 8.190 nan 0.000 0.476 4 P HA -0.122 nan 4.420 nan 0.000 0.205 4 P C 1.123 178.147 177.300 -0.460 0.000 1.164 4 P CA 1.567 64.324 63.100 -0.571 0.000 0.938 4 P CB -0.037 30.994 31.700 -1.116 0.000 0.777 5 F N -0.826 119.074 119.950 -0.084 0.000 2.795 5 F HA -0.004 4.414 4.527 -0.182 0.000 0.303 5 F C 1.826 177.529 175.800 -0.162 0.000 1.186 5 F CA -0.359 57.577 58.000 -0.107 0.000 1.415 5 F CB -1.147 37.791 39.000 -0.102 0.000 1.106 5 F HN -0.201 nan 8.300 nan 0.000 0.558 6 V N -2.427 117.446 119.914 -0.067 0.000 2.688 6 V HA -0.196 3.819 4.120 -0.175 0.000 0.256 6 V C 1.797 177.764 176.094 -0.212 0.000 1.084 6 V CA 1.620 63.828 62.300 -0.153 0.000 1.103 6 V CB -0.408 31.336 31.823 -0.132 0.000 0.688 6 V HN 0.284 nan 8.190 nan 0.000 0.480 7 E N 0.492 120.628 120.200 -0.107 0.000 2.481 7 E HA 0.071 4.316 4.350 -0.175 0.000 0.195 7 E C -0.015 176.567 176.600 -0.029 0.000 1.047 7 E CA 0.152 56.534 56.400 -0.030 0.000 0.867 7 E CB -0.063 29.647 29.700 0.017 0.000 0.858 7 E HN 0.720 nan 8.360 nan 0.000 0.513 8 D N 0.286 120.591 120.400 -0.157 0.000 2.225 8 D HA 0.161 4.695 4.640 -0.175 0.000 0.248 8 D C -0.417 175.679 176.300 -0.340 0.000 1.096 8 D CA 0.004 53.940 54.000 -0.106 0.000 0.863 8 D CB 0.579 41.351 40.800 -0.047 0.000 1.156 8 D HN -0.086 nan 8.370 nan 0.000 0.450 9 W N 1.066 122.368 121.300 0.004 0.000 2.819 9 W HA 0.265 4.809 4.660 -0.193 0.000 0.337 9 W C -0.220 176.297 176.519 -0.004 0.000 1.077 9 W CA -0.785 56.568 57.345 0.013 0.000 1.226 9 W CB 1.350 30.854 29.460 0.074 0.000 1.419 9 W HN 0.036 nan 8.180 nan 0.000 0.502 10 D N 2.626 123.129 120.400 0.171 0.000 2.233 10 D HA 0.246 4.780 4.640 -0.175 0.000 0.240 10 D C -0.652 175.709 176.300 0.101 0.000 1.074 10 D CA -0.602 53.454 54.000 0.093 0.000 0.838 10 D CB 2.051 42.869 40.800 0.029 0.000 1.124 10 D HN -0.030 nan 8.370 nan 0.000 0.475 11 L N 2.735 123.999 121.223 0.069 0.000 2.407 11 L HA 0.036 4.271 4.340 -0.175 0.000 0.282 11 L C 1.393 178.276 176.870 0.022 0.000 1.110 11 L CA 0.065 54.930 54.840 0.041 0.000 0.863 11 L CB 0.646 42.723 42.059 0.030 0.000 1.207 11 L HN 0.327 nan 8.230 nan 0.000 0.454 12 V N 1.409 121.328 119.914 0.009 0.000 3.660 12 V HA 0.317 4.332 4.120 -0.175 0.000 0.276 12 V C 0.219 176.312 176.094 -0.002 0.000 1.317 12 V CA 0.357 62.657 62.300 0.000 0.000 1.097 12 V CB -0.350 31.470 31.823 -0.006 0.000 0.863 12 V HN 0.914 nan 8.190 nan 0.000 0.438 13 Q N -1.465 118.333 119.800 -0.003 0.000 2.805 13 Q HA 0.245 4.479 4.340 -0.175 0.000 0.257 13 Q C -1.196 174.810 176.000 0.009 0.000 0.977 13 Q CA -0.398 55.408 55.803 0.005 0.000 0.901 13 Q CB 0.737 29.480 28.738 0.009 0.000 1.778 13 Q HN 0.064 nan 8.270 nan 0.000 0.441 14 T N 2.847 117.411 114.554 0.016 0.000 2.814 14 T HA 0.309 4.554 4.350 -0.175 0.000 0.297 14 T C 0.769 175.488 174.700 0.032 0.000 0.956 14 T CA -0.116 61.996 62.100 0.019 0.000 1.123 14 T CB 0.262 69.139 68.868 0.014 0.000 0.902 14 T HN 0.530 nan 8.240 nan 0.000 0.528 15 L N 3.375 124.622 121.223 0.040 0.000 2.253 15 L HA 0.390 4.625 4.340 -0.175 0.000 0.205 15 L C 1.374 178.269 176.870 0.042 0.000 1.078 15 L CA 0.208 55.087 54.840 0.066 0.000 0.805 15 L CB -0.089 42.030 42.059 0.100 0.000 0.963 15 L HN 0.775 nan 8.230 nan 0.000 0.459 22 E N -1.617 118.568 120.200 -0.024 0.000 2.430 22 E HA 0.630 4.875 4.350 -0.175 0.000 0.279 22 E C -1.832 174.763 176.600 -0.009 0.000 1.003 22 E CA -0.993 55.399 56.400 -0.014 0.000 0.801 22 E CB 2.256 31.952 29.700 -0.007 0.000 1.313 22 E HN 0.503 nan 8.360 nan 0.000 0.459 23 V N 1.622 121.535 119.914 -0.000 0.000 2.448 23 V HA 0.379 4.394 4.120 -0.175 0.000 0.295 23 V C -0.546 175.554 176.094 0.010 0.000 1.025 23 V CA -0.746 61.558 62.300 0.007 0.000 0.859 23 V CB 1.383 33.220 31.823 0.023 0.000 0.988 23 V HN 0.573 nan 8.190 nan 0.000 0.431 24 Q N 3.281 123.079 119.800 -0.004 0.000 2.365 24 Q HA 0.480 4.714 4.340 -0.175 0.000 0.269 24 Q C -0.994 174.990 176.000 -0.027 0.000 1.061 24 Q CA -0.789 55.009 55.803 -0.008 0.000 0.816 24 Q CB 3.118 31.852 28.738 -0.007 0.000 1.325 24 Q HN 0.580 nan 8.270 nan 0.000 0.446 25 L N 2.070 123.266 121.223 -0.045 0.000 2.315 25 L HA 0.478 4.713 4.340 -0.175 0.000 0.283 25 L C -0.832 175.993 176.870 -0.075 0.000 1.089 25 L CA 0.193 54.953 54.840 -0.134 0.000 0.833 25 L CB 0.402 42.323 42.059 -0.230 0.000 1.170 25 L HN 0.683 nan 8.230 nan 0.000 0.442 26 A N 5.683 128.484 122.820 -0.032 0.000 2.317 26 A HA 0.676 4.891 4.320 -0.175 0.000 0.327 26 A C -0.866 176.868 177.584 0.250 0.000 1.178 26 A CA -0.513 51.595 52.037 0.118 0.000 0.817 26 A CB 1.591 20.669 19.000 0.129 0.000 1.189 26 A HN 0.520 nan 8.150 nan 0.000 0.489 27 V N 3.613 123.690 119.914 0.272 0.000 2.448 27 V HA 0.239 4.254 4.120 -0.175 0.000 0.295 27 V C 0.253 176.411 176.094 0.106 0.000 1.025 27 V CA -0.992 61.427 62.300 0.198 0.000 0.859 27 V CB 1.682 33.535 31.823 0.050 0.000 0.988 27 V HN 0.980 nan 8.190 nan 0.000 0.431 28 N N 3.831 122.438 118.700 -0.156 0.000 2.483 28 N HA 0.058 4.693 4.740 -0.175 0.000 0.264 28 N C 1.310 176.591 175.510 -0.382 0.000 1.197 28 N CA -0.057 52.538 53.050 -0.758 0.000 0.927 28 N CB 0.924 38.756 38.487 -1.092 0.000 1.065 28 N HN 0.713 nan 8.380 nan 0.000 0.461 29 R N 3.109 123.392 120.500 -0.361 0.000 2.105 29 R HA -0.104 4.131 4.340 -0.175 0.000 0.239 29 R C 1.091 177.296 176.300 -0.158 0.000 1.135 29 R CA 1.551 57.530 56.100 -0.202 0.000 0.967 29 R CB 0.131 30.326 30.300 -0.176 0.000 0.861 29 R HN 0.493 nan 8.270 nan 0.000 0.442 30 V N -0.363 119.440 119.914 -0.185 0.000 2.436 30 V HA -0.106 3.909 4.120 -0.175 0.000 0.240 30 V C 2.335 178.356 176.094 -0.121 0.000 1.040 30 V CA 1.860 64.093 62.300 -0.112 0.000 1.052 30 V CB 0.141 31.912 31.823 -0.087 0.000 0.707 30 V HN 0.629 nan 8.190 nan 0.000 0.469 31 T N -3.026 111.423 114.554 -0.176 0.000 3.054 31 T HA 0.009 4.254 4.350 -0.175 0.000 0.259 31 T C 0.943 175.585 174.700 -0.096 0.000 1.092 31 T CA 0.954 62.978 62.100 -0.127 0.000 1.121 31 T CB -0.059 68.729 68.868 -0.135 0.000 0.912 31 T HN 0.577 nan 8.240 nan 0.000 0.489 32 E N 0.424 120.550 120.200 -0.124 0.000 3.801 32 E HA -0.197 4.047 4.350 -0.175 0.000 0.319 32 E C 0.057 176.650 176.600 -0.012 0.000 0.784 32 E CA 0.773 57.134 56.400 -0.064 0.000 1.183 32 E CB -1.598 28.081 29.700 -0.034 0.000 1.601 32 E HN 0.919 nan 8.360 nan 0.000 0.441 33 E N 0.878 121.068 120.200 -0.017 0.000 2.414 33 E HA 0.307 4.552 4.350 -0.175 0.000 0.263 33 E C -0.331 176.406 176.600 0.228 0.000 1.000 33 E CA 0.492 56.948 56.400 0.093 0.000 0.914 33 E CB 0.664 30.422 29.700 0.097 0.000 0.948 33 E HN 0.258 nan 8.360 nan 0.000 0.444 34 A N 4.023 126.968 122.820 0.209 0.000 2.305 34 A HA 0.571 4.786 4.320 -0.175 0.000 0.322 34 A C -0.482 177.224 177.584 0.203 0.000 1.187 34 A CA -0.409 51.723 52.037 0.159 0.000 0.825 34 A CB 1.114 20.094 19.000 -0.035 0.000 1.164 34 A HN 0.653 nan 8.150 nan 0.000 0.498 35 V N -1.460 118.531 119.914 0.128 0.000 3.130 35 V HA 0.953 4.968 4.120 -0.175 0.000 0.310 35 V C -0.039 176.099 176.094 0.074 0.000 1.158 35 V CA -0.579 61.813 62.300 0.153 0.000 1.029 35 V CB 1.358 33.186 31.823 0.009 0.000 1.057 35 V HN 1.710 nan 8.190 nan 0.000 0.436 36 A N 1.599 124.516 122.820 0.163 0.000 2.292 36 A HA 0.846 5.061 4.320 -0.175 0.000 0.319 36 A C -0.599 176.975 177.584 -0.018 0.000 1.206 36 A CA -0.638 51.456 52.037 0.096 0.000 0.835 36 A CB 1.249 20.364 19.000 0.192 0.000 1.164 36 A HN 1.376 nan 8.150 nan 0.000 0.505 37 V N 3.384 123.227 119.914 -0.118 0.000 2.407 37 V HA 0.313 4.328 4.120 -0.175 0.000 0.291 37 V C 0.155 176.169 176.094 -0.133 0.000 1.018 37 V CA -0.659 61.464 62.300 -0.295 0.000 0.842 37 V CB 1.525 33.039 31.823 -0.515 0.000 0.996 37 V HN 0.919 nan 8.190 nan 0.000 0.426 38 K N 5.024 125.373 120.400 -0.086 0.000 2.276 38 K HA 0.575 4.790 4.320 -0.175 0.000 0.285 38 K C -0.967 175.608 176.600 -0.042 0.000 1.062 38 K CA -0.460 55.810 56.287 -0.028 0.000 0.918 38 K CB 0.756 33.265 32.500 0.015 0.000 1.055 38 K HN 0.600 nan 8.250 nan 0.000 0.477 39 I N 5.682 126.225 120.570 -0.045 0.000 2.328 39 I HA 0.109 4.174 4.170 -0.175 0.000 0.287 39 I C -0.475 175.569 176.117 -0.122 0.000 1.012 39 I CA -0.877 60.359 61.300 -0.106 0.000 1.195 39 I CB 1.561 39.537 38.000 -0.040 0.000 1.350 39 I HN 0.294 nan 8.210 nan 0.000 0.464 40 V N 2.217 122.031 119.914 -0.167 0.000 2.313 40 V HA 0.386 4.400 4.120 -0.175 0.000 0.278 40 V C -0.063 175.953 176.094 -0.130 0.000 1.017 40 V CA -0.634 61.596 62.300 -0.116 0.000 0.823 40 V CB 1.339 33.115 31.823 -0.078 0.000 1.010 40 V HN 0.626 nan 8.190 nan 0.000 0.443 41 D N 5.057 125.399 120.400 -0.098 0.000 2.441 41 D HA 0.168 4.703 4.640 -0.175 0.000 0.243 41 D C 1.148 177.411 176.300 -0.060 0.000 1.257 41 D CA 0.249 54.201 54.000 -0.081 0.000 1.027 41 D CB 0.893 41.660 40.800 -0.056 0.000 1.084 41 D HN 0.698 nan 8.370 nan 0.000 0.514 42 M N 1.585 121.147 119.600 -0.063 0.000 2.192 42 M HA -0.236 4.139 4.480 -0.175 0.000 0.259 42 M C 1.250 177.532 176.300 -0.031 0.000 1.071 42 M CA 1.356 56.630 55.300 -0.043 0.000 1.082 42 M CB -0.058 32.520 32.600 -0.037 0.000 1.373 42 M HN 0.064 nan 8.290 nan 0.000 0.408 52 I N 3.406 123.948 120.570 -0.046 0.000 2.248 52 I HA -0.186 3.879 4.170 -0.175 0.000 0.248 52 I C 2.170 178.238 176.117 -0.082 0.000 1.107 52 I CA 1.870 63.136 61.300 -0.056 0.000 1.373 52 I CB -0.242 37.733 38.000 -0.043 0.000 1.055 52 I HN 0.266 nan 8.210 nan 0.000 0.418 53 K N 0.920 121.278 120.400 -0.070 0.000 2.147 53 K HA -0.227 3.988 4.320 -0.175 0.000 0.205 53 K C 2.186 178.725 176.600 -0.102 0.000 1.049 53 K CA 1.852 58.089 56.287 -0.085 0.000 0.936 53 K CB -0.330 32.139 32.500 -0.052 0.000 0.722 53 K HN 0.408 nan 8.250 nan 0.000 0.446 54 K N 0.347 120.697 120.400 -0.083 0.000 2.116 54 K HA -0.118 4.097 4.320 -0.175 0.000 0.203 54 K C 2.033 178.573 176.600 -0.099 0.000 1.052 54 K CA 1.378 57.617 56.287 -0.080 0.000 0.952 54 K CB -0.099 32.367 32.500 -0.057 0.000 0.729 54 K HN 0.292 nan 8.250 nan 0.000 0.446 55 E N 0.638 120.781 120.200 -0.095 0.000 2.077 55 E HA -0.198 4.047 4.350 -0.175 0.000 0.193 55 E C 1.820 178.288 176.600 -0.221 0.000 0.989 55 E CA 1.445 57.787 56.400 -0.098 0.000 0.800 55 E CB -0.075 29.587 29.700 -0.062 0.000 0.746 55 E HN 0.395 nan 8.360 nan 0.000 0.452 56 I N 0.473 120.875 120.570 -0.279 0.000 2.286 56 I HA -0.261 3.804 4.170 -0.175 0.000 0.245 56 I C 2.758 178.598 176.117 -0.461 0.000 1.104 56 I CA 0.649 61.654 61.300 -0.491 0.000 1.397 56 I CB -0.326 37.387 38.000 -0.480 0.000 1.072 56 I HN 0.402 nan 8.210 nan 0.000 0.417 57 C N 1.326 120.464 119.300 -0.270 0.000 2.413 57 C HA -0.177 4.178 4.460 -0.175 0.000 0.276 57 C C 2.752 177.627 174.990 -0.192 0.000 1.236 57 C CA 0.997 59.905 59.018 -0.184 0.000 1.735 57 C CB -0.846 26.825 27.740 -0.115 0.000 2.031 57 C HN 0.411 nan 8.230 nan 0.000 0.474 58 I N 1.000 121.453 120.570 -0.194 0.000 2.252 58 I HA -0.169 3.896 4.170 -0.175 0.000 0.245 58 I C 2.411 178.334 176.117 -0.324 0.000 1.102 58 I CA 1.497 62.680 61.300 -0.195 0.000 1.385 58 I CB -0.697 37.236 38.000 -0.111 0.000 1.064 58 I HN 0.465 nan 8.210 nan 0.000 0.414 59 N N 1.155 119.585 118.700 -0.449 0.000 2.205 59 N HA -0.184 4.451 4.740 -0.175 0.000 0.186 59 N C 1.644 176.917 175.510 -0.395 0.000 1.015 59 N CA 1.244 53.956 53.050 -0.565 0.000 0.862 59 N CB -0.061 37.876 38.487 -0.917 0.000 0.986 59 N HN 0.422 nan 8.380 nan 0.000 0.429 60 K N 0.193 120.382 120.400 -0.351 0.000 2.362 60 K HA 0.034 4.249 4.320 -0.175 0.000 0.200 60 K C 1.782 178.381 176.600 -0.002 0.000 1.046 60 K CA 0.671 56.930 56.287 -0.046 0.000 0.952 60 K CB 0.027 32.528 32.500 0.002 0.000 0.753 60 K HN 0.215 nan 8.250 nan 0.000 0.466 61 M N 0.670 120.231 119.600 -0.064 0.000 2.506 61 M HA 0.032 4.407 4.480 -0.175 0.000 0.260 61 M C 0.188 176.510 176.300 0.037 0.000 1.104 61 M CA 0.588 55.879 55.300 -0.016 0.000 1.112 61 M CB 0.090 32.661 32.600 -0.047 0.000 1.401 61 M HN -0.024 nan 8.290 nan 0.000 0.473 62 L N 1.517 122.739 121.223 -0.002 0.000 2.319 62 L HA 0.233 4.468 4.340 -0.175 0.000 0.280 62 L C -0.104 176.828 176.870 0.103 0.000 1.099 62 L CA -0.305 54.584 54.840 0.082 0.000 0.828 62 L CB -0.019 41.977 42.059 -0.104 0.000 1.150 62 L HN 0.114 nan 8.230 nan 0.000 0.442 63 N N 2.662 121.443 118.700 0.135 0.000 2.685 63 N HA 0.260 4.895 4.740 -0.175 0.000 0.252 63 N C -1.390 173.978 175.510 -0.237 0.000 1.261 63 N CA -0.362 52.684 53.050 -0.006 0.000 0.768 63 N CB 0.534 39.053 38.487 0.054 0.000 1.304 63 N HN 0.613 nan 8.380 nan 0.000 0.536 64 H N 1.513 120.348 119.070 -0.391 0.000 3.038 64 H HA 0.159 4.609 4.556 -0.177 0.000 0.362 64 H C 0.351 175.542 175.328 -0.229 0.000 1.167 64 H CA -0.368 55.367 56.048 -0.522 0.000 1.197 64 H CB 1.766 30.867 29.762 -1.101 0.000 1.840 64 H HN 0.484 nan 8.280 nan 0.000 0.540 65 E N 2.572 122.376 120.200 -0.660 0.000 2.267 65 E HA -0.168 4.076 4.350 -0.175 0.000 0.197 65 E C -0.191 176.364 176.600 -0.076 0.000 0.998 65 E CA 1.270 57.484 56.400 -0.309 0.000 0.830 65 E CB -0.094 29.410 29.700 -0.327 0.000 0.751 65 E HN 0.502 nan 8.360 nan 0.000 0.491 66 N N 0.209 118.997 118.700 0.146 0.000 2.328 66 N HA 0.188 4.823 4.740 -0.175 0.000 0.247 66 N C -1.257 174.380 175.510 0.211 0.000 1.165 66 N CA -0.160 53.018 53.050 0.214 0.000 0.873 66 N CB 1.520 40.153 38.487 0.243 0.000 1.125 66 N HN -0.115 nan 8.380 nan 0.000 0.513 67 V N 0.875 120.903 119.914 0.190 0.000 2.638 67 V HA 0.263 4.278 4.120 -0.175 0.000 0.306 67 V C 0.180 176.366 176.094 0.152 0.000 1.052 67 V CA -1.041 61.387 62.300 0.214 0.000 0.885 67 V CB 2.274 34.244 31.823 0.245 0.000 0.999 67 V HN -0.167 nan 8.190 nan 0.000 0.424 68 V N 5.808 125.839 119.914 0.195 0.000 2.475 68 V HA 0.013 4.028 4.120 -0.175 0.000 0.292 68 V C 0.889 177.025 176.094 0.071 0.000 1.003 68 V CA 0.067 62.445 62.300 0.130 0.000 1.120 68 V CB -0.138 31.785 31.823 0.167 0.000 0.937 68 V HN 0.733 nan 8.190 nan 0.000 0.476 69 K N 4.611 124.986 120.400 -0.042 0.000 2.355 69 K HA 0.206 4.421 4.320 -0.175 0.000 0.270 69 K C -0.472 175.975 176.600 -0.255 0.000 1.003 69 K CA -0.146 56.050 56.287 -0.152 0.000 0.957 69 K CB 0.720 33.076 32.500 -0.241 0.000 0.939 69 K HN 0.525 nan 8.250 nan 0.000 0.482 70 F N 2.458 122.229 119.950 -0.298 0.000 2.411 70 F HA 0.181 4.623 4.527 -0.141 0.000 0.352 70 F C 0.053 175.757 175.800 -0.160 0.000 1.123 70 F CA -0.664 57.208 58.000 -0.213 0.000 1.044 70 F CB 0.546 39.504 39.000 -0.070 0.000 1.135 70 F HN 0.419 nan 8.300 nan 0.000 0.461 71 Y N 3.763 123.785 120.300 -0.464 0.000 2.436 71 Y HA 0.526 4.961 4.550 -0.191 0.000 0.288 71 Y C 1.388 176.964 175.900 -0.541 0.000 1.112 71 Y CA 0.056 57.934 58.100 -0.369 0.000 1.220 71 Y CB -0.209 38.120 38.460 -0.218 0.000 1.073 71 Y HN 0.692 nan 8.280 nan 0.000 0.552 72 G N -1.154 107.137 108.800 -0.848 0.000 2.320 72 G HA2 0.386 4.241 3.960 -0.175 0.000 0.297 72 G HA3 0.386 4.241 3.960 -0.175 0.000 0.297 72 G C -1.951 172.870 174.900 -0.130 0.000 1.344 72 G CA -0.698 44.107 45.100 -0.491 0.000 0.851 72 G HN 0.390 nan 8.290 nan 0.000 0.567 73 H N -1.602 117.550 119.070 0.137 0.000 2.928 73 H HA 0.902 5.391 4.556 -0.112 0.000 0.371 73 H C -0.641 174.862 175.328 0.291 0.000 1.186 73 H CA -1.122 55.129 56.048 0.338 0.000 1.134 73 H CB 2.021 32.038 29.762 0.425 0.000 1.824 73 H HN 0.547 nan 8.280 nan 0.000 0.554 74 R N 0.721 121.418 120.500 0.328 0.000 2.621 74 R HA 0.320 4.554 4.340 -0.175 0.000 0.284 74 R C 0.244 176.736 176.300 0.319 0.000 0.998 74 R CA -0.927 55.317 56.100 0.239 0.000 0.895 74 R CB 2.056 32.547 30.300 0.317 0.000 1.195 74 R HN 0.871 nan 8.270 nan 0.000 0.450 75 R N 1.205 121.830 120.500 0.207 0.000 2.189 75 R HA 0.030 4.264 4.340 -0.175 0.000 0.203 75 R C 0.478 176.874 176.300 0.161 0.000 1.012 75 R CA -0.021 56.182 56.100 0.172 0.000 1.015 75 R CB 0.073 30.451 30.300 0.131 0.000 0.938 75 R HN 0.616 nan 8.270 nan 0.000 0.472 76 E N -0.418 119.903 120.200 0.202 0.000 3.361 76 E HA -0.294 3.950 4.350 -0.175 0.000 0.443 76 E C 0.883 177.550 176.600 0.112 0.000 1.573 76 E CA 2.240 58.756 56.400 0.193 0.000 1.190 76 E CB -1.600 28.296 29.700 0.327 0.000 1.374 76 E HN 0.371 nan 8.360 nan 0.000 0.442 77 G N -2.019 106.833 108.800 0.087 0.000 2.446 77 G HA2 0.139 3.994 3.960 -0.175 0.000 0.200 77 G HA3 0.139 3.994 3.960 -0.175 0.000 0.200 77 G C 0.919 175.835 174.900 0.027 0.000 1.707 77 G CA 0.682 45.813 45.100 0.052 0.000 0.697 77 G HN 0.276 nan 8.290 nan 0.000 0.675 78 N N -0.366 118.337 118.700 0.006 0.000 2.250 78 N HA 0.305 4.940 4.740 -0.175 0.000 0.190 78 N C 0.143 175.618 175.510 -0.057 0.000 1.116 78 N CA -0.125 52.916 53.050 -0.016 0.000 0.881 78 N CB 0.558 39.037 38.487 -0.014 0.000 1.006 78 N HN 0.157 nan 8.380 nan 0.000 0.491 79 I N 1.299 121.812 120.570 -0.096 0.000 2.331 79 I HA 0.211 4.275 4.170 -0.175 0.000 0.292 79 I C -0.068 175.837 176.117 -0.353 0.000 0.998 79 I CA -0.530 60.618 61.300 -0.253 0.000 1.267 79 I CB 1.240 39.036 38.000 -0.338 0.000 1.386 79 I HN -0.044 nan 8.210 nan 0.000 0.476 80 Q N 5.497 125.106 119.800 -0.319 0.000 2.230 80 Q HA 0.399 4.634 4.340 -0.175 0.000 0.253 80 Q C -1.506 174.282 176.000 -0.353 0.000 0.919 80 Q CA -0.443 55.246 55.803 -0.191 0.000 0.908 80 Q CB 2.233 30.946 28.738 -0.042 0.000 1.245 80 Q HN 0.386 nan 8.270 nan 0.000 0.437 81 Y N 1.963 122.304 120.300 0.068 0.000 2.326 81 Y HA 0.383 4.826 4.550 -0.178 0.000 0.331 81 Y C -0.145 175.767 175.900 0.020 0.000 0.962 81 Y CA -0.537 57.530 58.100 -0.055 0.000 1.167 81 Y CB 1.258 39.644 38.460 -0.125 0.000 1.148 81 Y HN 0.285 nan 8.280 nan 0.000 0.463 82 L N 4.745 126.027 121.223 0.098 0.000 2.296 82 L HA 0.456 4.691 4.340 -0.175 0.000 0.286 82 L C -1.045 175.831 176.870 0.010 0.000 1.023 82 L CA -0.654 54.335 54.840 0.249 0.000 0.812 82 L CB 0.995 43.250 42.059 0.326 0.000 1.223 82 L HN 0.513 nan 8.230 nan 0.000 0.421 83 F N 4.319 124.273 119.950 0.006 0.000 2.391 83 F HA 0.518 5.015 4.527 -0.049 0.000 0.359 83 F C 0.233 176.016 175.800 -0.028 0.000 1.122 83 F CA -0.220 57.746 58.000 -0.056 0.000 1.120 83 F CB 1.015 39.919 39.000 -0.159 0.000 1.142 83 F HN 0.222 nan 8.300 nan 0.000 0.483 84 L N 1.552 122.879 121.223 0.173 0.000 2.333 84 L HA 0.435 4.670 4.340 -0.175 0.000 0.263 84 L C -0.005 176.922 176.870 0.095 0.000 1.014 84 L CA -1.247 53.611 54.840 0.030 0.000 0.820 84 L CB 1.729 43.850 42.059 0.105 0.000 1.352 84 L HN 0.445 nan 8.230 nan 0.000 0.421 85 E N 0.930 121.052 120.200 -0.130 0.000 2.529 85 E HA -0.113 4.132 4.350 -0.175 0.000 0.259 85 E C -1.434 175.309 176.600 0.238 0.000 0.966 85 E CA -0.021 56.450 56.400 0.119 0.000 0.937 85 E CB 0.476 30.177 29.700 0.002 0.000 0.923 85 E HN 0.379 nan 8.360 nan 0.000 0.468 86 Y N 4.914 125.320 120.300 0.178 0.000 2.335 86 Y HA 0.233 4.677 4.550 -0.176 0.000 0.331 86 Y C -0.855 175.105 175.900 0.099 0.000 1.094 86 Y CA -1.315 56.860 58.100 0.124 0.000 1.253 86 Y CB 0.650 39.189 38.460 0.132 0.000 1.203 86 Y HN 0.457 nan 8.280 nan 0.000 0.508 87 C N 6.126 125.170 119.300 -0.427 0.000 2.301 87 C HA 0.203 4.558 4.460 -0.175 0.000 0.313 87 C C 1.393 175.956 174.990 -0.712 0.000 1.121 87 C CA -0.105 58.659 59.018 -0.423 0.000 1.507 87 C CB -0.782 26.865 27.740 -0.155 0.000 1.975 87 C HN 0.974 nan 8.230 nan 0.000 0.425 88 S N 1.407 116.615 115.700 -0.819 0.000 2.515 88 S HA -0.043 4.322 4.470 -0.175 0.000 0.231 88 S C 1.611 176.096 174.600 -0.192 0.000 0.987 88 S CA 1.153 59.007 58.200 -0.577 0.000 0.936 88 S CB -0.118 62.924 63.200 -0.263 0.000 0.766 88 S HN 0.899 nan 8.310 nan 0.000 0.528 89 G N 0.533 109.243 108.800 -0.150 0.000 2.813 89 G HA2 0.475 4.330 3.960 -0.175 0.000 0.209 89 G HA3 0.475 4.330 3.960 -0.175 0.000 0.209 89 G C 0.909 175.782 174.900 -0.046 0.000 1.150 89 G CA 0.091 45.156 45.100 -0.058 0.000 0.785 89 G HN 1.156 nan 8.290 nan 0.000 0.535 90 G N -0.024 108.736 108.800 -0.066 0.000 2.584 90 G HA2 -0.190 3.664 3.960 -0.175 0.000 0.229 90 G HA3 -0.190 3.664 3.960 -0.175 0.000 0.229 90 G C -0.400 174.477 174.900 -0.040 0.000 1.320 90 G CA -0.341 44.742 45.100 -0.030 0.000 0.891 90 G HN 0.460 nan 8.290 nan 0.000 0.573 91 E N -0.232 119.960 120.200 -0.012 0.000 2.277 91 E HA 0.437 4.682 4.350 -0.175 0.000 0.274 91 E C 1.344 177.921 176.600 -0.038 0.000 1.022 91 E CA -0.536 55.856 56.400 -0.013 0.000 0.853 91 E CB 1.862 31.587 29.700 0.042 0.000 1.086 91 E HN 0.530 nan 8.360 nan 0.000 0.397 92 L N 3.192 124.350 121.223 -0.109 0.000 2.127 92 L HA -0.165 4.070 4.340 -0.175 0.000 0.211 92 L C 1.807 178.626 176.870 -0.086 0.000 1.089 92 L CA 1.566 56.276 54.840 -0.216 0.000 0.757 92 L CB -0.474 41.416 42.059 -0.282 0.000 0.899 92 L HN 0.699 nan 8.230 nan 0.000 0.434 93 F N 0.585 120.461 119.950 -0.124 0.000 2.147 93 F HA -0.294 4.128 4.527 -0.175 0.000 0.301 93 F C 1.990 177.753 175.800 -0.062 0.000 1.084 93 F CA 2.155 60.108 58.000 -0.079 0.000 1.268 93 F CB -0.290 38.672 39.000 -0.062 0.000 1.009 93 F HN 0.247 nan 8.300 nan 0.000 0.486 94 D N -0.252 120.203 120.400 0.093 0.000 2.363 94 D HA -0.030 4.505 4.640 -0.175 0.000 0.226 94 D C 1.684 177.951 176.300 -0.055 0.000 1.020 94 D CA 0.349 54.362 54.000 0.020 0.000 0.892 94 D CB -0.071 40.787 40.800 0.097 0.000 0.900 94 D HN 0.379 nan 8.370 nan 0.000 0.531 95 R N 0.116 120.565 120.500 -0.085 0.000 2.362 95 R HA 0.245 4.479 4.340 -0.175 0.000 0.227 95 R C 0.653 176.911 176.300 -0.071 0.000 0.905 95 R CA -0.127 55.944 56.100 -0.050 0.000 1.067 95 R CB 0.830 31.114 30.300 -0.027 0.000 1.078 95 R HN 0.185 nan 8.270 nan 0.000 0.516 96 I N 2.523 122.996 120.570 -0.163 0.000 2.304 96 I HA 0.094 4.158 4.170 -0.175 0.000 0.291 96 I C -0.265 175.731 176.117 -0.202 0.000 1.018 96 I CA -0.463 60.726 61.300 -0.186 0.000 1.260 96 I CB 1.115 38.958 38.000 -0.261 0.000 1.390 96 I HN -0.189 nan 8.210 nan 0.000 0.475 97 E N 8.187 128.306 120.200 -0.135 0.000 2.259 97 E HA 0.253 4.498 4.350 -0.175 0.000 0.281 97 E C -2.387 174.131 176.600 -0.137 0.000 1.037 97 E CA -1.720 54.608 56.400 -0.120 0.000 0.854 97 E CB 0.198 29.852 29.700 -0.076 0.000 1.051 97 E HN 0.282 nan 8.360 nan 0.000 0.409 98 P HA -0.123 nan 4.420 nan 0.000 0.262 98 P C -0.174 177.059 177.300 -0.112 0.000 1.182 98 P CA 0.621 63.642 63.100 -0.132 0.000 0.761 98 P CB 0.383 32.021 31.700 -0.102 0.000 0.795 99 D N 1.130 121.453 120.400 -0.128 0.000 2.978 99 D HA -0.185 4.350 4.640 -0.175 0.000 0.205 99 D C 0.750 176.981 176.300 -0.115 0.000 1.093 99 D CA 1.065 54.991 54.000 -0.122 0.000 1.006 99 D CB -0.304 40.439 40.800 -0.095 0.000 1.116 99 D HN 0.267 nan 8.370 nan 0.000 0.419 100 I N -1.091 119.412 120.570 -0.110 0.000 3.366 100 I HA 0.239 4.304 4.170 -0.175 0.000 0.267 100 I C 2.028 178.085 176.117 -0.100 0.000 1.149 100 I CA 1.851 63.095 61.300 -0.093 0.000 1.436 100 I CB -0.301 37.656 38.000 -0.071 0.000 1.379 100 I HN 0.288 nan 8.210 nan 0.000 0.460 101 G N 2.666 111.402 108.800 -0.107 0.000 2.601 101 G HA2 -0.167 3.688 3.960 -0.175 0.000 0.224 101 G HA3 -0.167 3.688 3.960 -0.175 0.000 0.224 101 G C -0.159 174.707 174.900 -0.057 0.000 1.171 101 G CA 0.170 45.211 45.100 -0.098 0.000 1.009 101 G HN 0.419 nan 8.290 nan 0.000 0.589 102 M N -1.682 117.902 119.600 -0.026 0.000 2.773 102 M HA 0.697 5.072 4.480 -0.175 0.000 0.270 102 M C -3.208 173.099 176.300 0.012 0.000 1.238 102 M CA -1.752 53.554 55.300 0.009 0.000 0.832 102 M CB 1.463 34.102 32.600 0.064 0.000 1.672 102 M HN 0.375 nan 8.290 nan 0.000 0.480 103 P HA 0.097 nan 4.420 nan 0.000 0.266 103 P C -0.044 177.272 177.300 0.027 0.000 1.195 103 P CA 0.186 63.291 63.100 0.010 0.000 0.768 103 P CB 0.558 32.257 31.700 -0.001 0.000 0.838 104 E N 3.874 124.101 120.200 0.046 0.000 2.097 104 E HA -0.205 4.040 4.350 -0.175 0.000 0.196 104 E C -0.819 175.847 176.600 0.110 0.000 1.000 104 E CA 1.662 58.130 56.400 0.114 0.000 0.804 104 E CB -1.033 28.760 29.700 0.155 0.000 0.740 104 E HN 0.423 nan 8.360 nan 0.000 0.454 105 P HA -0.105 nan 4.420 nan 0.000 0.217 105 P C 0.453 177.671 177.300 -0.137 0.000 1.150 105 P CA 1.407 64.466 63.100 -0.068 0.000 0.832 105 P CB 0.031 31.690 31.700 -0.069 0.000 0.787 106 D N -0.618 119.705 120.400 -0.129 0.000 2.097 106 D HA -0.110 4.425 4.640 -0.175 0.000 0.197 106 D C 2.067 178.220 176.300 -0.246 0.000 0.984 106 D CA 1.543 55.376 54.000 -0.279 0.000 0.826 106 D CB -0.992 39.715 40.800 -0.156 0.000 0.973 106 D HN 0.009 nan 8.370 nan 0.000 0.460 107 A N 0.561 123.398 122.820 0.027 0.000 1.908 107 A HA -0.264 3.951 4.320 -0.175 0.000 0.218 107 A C 2.107 179.807 177.584 0.194 0.000 1.181 107 A CA 1.788 53.943 52.037 0.196 0.000 0.627 107 A CB -0.704 18.408 19.000 0.187 0.000 0.818 107 A HN 0.248 nan 8.150 nan 0.000 0.445 108 Q N -0.593 119.240 119.800 0.056 0.000 2.084 108 Q HA -0.231 4.003 4.340 -0.175 0.000 0.202 108 Q C 2.370 178.049 176.000 -0.535 0.000 0.978 108 Q CA 1.809 57.410 55.803 -0.336 0.000 0.844 108 Q CB -0.154 28.120 28.738 -0.773 0.000 0.898 108 Q HN 0.711 nan 8.270 nan 0.000 0.426 109 R N -0.678 119.586 120.500 -0.394 0.000 2.073 109 R HA -0.152 4.083 4.340 -0.175 0.000 0.234 109 R C 1.995 178.223 176.300 -0.120 0.000 1.134 109 R CA 1.678 57.596 56.100 -0.303 0.000 0.952 109 R CB -0.296 29.802 30.300 -0.337 0.000 0.850 109 R HN 0.208 nan 8.270 nan 0.000 0.433 110 F N -0.118 119.842 119.950 0.016 0.000 2.171 110 F HA -0.095 4.327 4.527 -0.175 0.000 0.300 110 F C 2.013 177.881 175.800 0.114 0.000 1.090 110 F CA 0.770 58.807 58.000 0.062 0.000 1.293 110 F CB -0.806 38.237 39.000 0.071 0.000 1.013 110 F HN 0.033 nan 8.300 nan 0.000 0.486 111 F N 0.270 120.316 119.950 0.159 0.000 2.146 111 F HA -0.179 4.243 4.527 -0.174 0.000 0.298 111 F C 2.600 178.518 175.800 0.197 0.000 1.096 111 F CA 1.748 59.846 58.000 0.163 0.000 1.275 111 F CB -0.777 38.350 39.000 0.212 0.000 1.008 111 F HN 0.062 nan 8.300 nan 0.000 0.480 112 H N -0.871 118.247 119.070 0.081 0.000 2.353 112 H HA -0.182 4.268 4.556 -0.176 0.000 0.300 112 H C 2.208 177.550 175.328 0.022 0.000 1.090 112 H CA 1.491 57.526 56.048 -0.021 0.000 1.327 112 H CB -0.099 29.573 29.762 -0.151 0.000 1.383 112 H HN 0.385 nan 8.280 nan 0.000 0.508 113 Q N 0.127 120.032 119.800 0.176 0.000 2.079 113 Q HA -0.133 4.102 4.340 -0.175 0.000 0.200 113 Q C 2.326 178.376 176.000 0.083 0.000 0.974 113 Q CA 1.001 56.889 55.803 0.141 0.000 0.840 113 Q CB -0.058 28.781 28.738 0.168 0.000 0.898 113 Q HN 0.296 nan 8.270 nan 0.000 0.430 114 L N 0.304 121.546 121.223 0.032 0.000 2.042 114 L HA -0.189 4.046 4.340 -0.175 0.000 0.210 114 L C 2.067 178.861 176.870 -0.126 0.000 1.076 114 L CA 1.765 56.571 54.840 -0.057 0.000 0.749 114 L CB -0.389 41.616 42.059 -0.091 0.000 0.893 114 L HN 0.236 nan 8.230 nan 0.000 0.432 115 M N -0.642 118.843 119.600 -0.191 0.000 2.117 115 M HA -0.126 4.249 4.480 -0.175 0.000 0.262 115 M C 2.414 178.682 176.300 -0.053 0.000 1.065 115 M CA 1.742 56.947 55.300 -0.158 0.000 1.114 115 M CB -1.664 30.874 32.600 -0.104 0.000 1.361 115 M HN 0.459 nan 8.290 nan 0.000 0.408 116 A N 0.235 123.070 122.820 0.024 0.000 1.877 116 A HA -0.029 4.186 4.320 -0.175 0.000 0.216 116 A C 2.439 179.980 177.584 -0.073 0.000 1.186 116 A CA 2.041 54.109 52.037 0.052 0.000 0.620 116 A CB -1.455 17.645 19.000 0.167 0.000 0.822 116 A HN 0.506 nan 8.150 nan 0.000 0.443 117 G N -0.610 108.165 108.800 -0.041 0.000 2.418 117 G HA2 -0.102 3.753 3.960 -0.175 0.000 0.217 117 G HA3 -0.102 3.753 3.960 -0.175 0.000 0.217 117 G C 1.513 176.370 174.900 -0.072 0.000 1.158 117 G CA 1.255 46.302 45.100 -0.088 0.000 0.771 117 G HN 0.321 nan 8.290 nan 0.000 0.545 118 V N 0.548 120.392 119.914 -0.117 0.000 2.295 118 V HA -0.177 3.838 4.120 -0.175 0.000 0.246 118 V C 3.027 178.931 176.094 -0.317 0.000 1.049 118 V CA 1.484 63.635 62.300 -0.249 0.000 1.024 118 V CB -0.525 31.121 31.823 -0.295 0.000 0.648 118 V HN 0.237 nan 8.190 nan 0.000 0.447 119 V N -0.655 119.160 119.914 -0.166 0.000 2.332 119 V HA -0.330 3.685 4.120 -0.175 0.000 0.248 119 V C 2.220 178.297 176.094 -0.029 0.000 1.055 119 V CA 2.673 64.936 62.300 -0.061 0.000 1.038 119 V CB -0.799 31.020 31.823 -0.007 0.000 0.651 119 V HN 0.704 nan 8.190 nan 0.000 0.450 120 Y N 0.399 120.585 120.300 -0.189 0.000 2.114 120 Y HA -0.222 4.222 4.550 -0.177 0.000 0.284 120 Y C 2.235 178.108 175.900 -0.045 0.000 1.143 120 Y CA 1.746 59.731 58.100 -0.192 0.000 1.135 120 Y CB -0.362 37.759 38.460 -0.565 0.000 0.980 120 Y HN 0.135 nan 8.280 nan 0.000 0.499 121 L N -0.489 120.639 121.223 -0.158 0.000 2.012 121 L HA -0.321 3.914 4.340 -0.175 0.000 0.210 121 L C 2.497 179.433 176.870 0.110 0.000 1.073 121 L CA 2.094 56.904 54.840 -0.051 0.000 0.748 121 L CB -0.934 41.237 42.059 0.187 0.000 0.891 121 L HN 0.410 nan 8.230 nan 0.000 0.431 122 H N -1.097 118.024 119.070 0.085 0.000 2.421 122 H HA -0.111 4.340 4.556 -0.176 0.000 0.298 122 H C 2.266 177.655 175.328 0.101 0.000 1.087 122 H CA 0.438 56.632 56.048 0.243 0.000 1.330 122 H CB -0.067 29.826 29.762 0.220 0.000 1.388 122 H HN 0.430 nan 8.280 nan 0.000 0.526 123 G N 0.933 109.772 108.800 0.066 0.000 2.422 123 G HA2 -0.228 3.627 3.960 -0.175 0.000 0.218 123 G HA3 -0.228 3.627 3.960 -0.175 0.000 0.218 123 G C 1.510 176.330 174.900 -0.134 0.000 1.146 123 G CA 0.629 45.704 45.100 -0.041 0.000 0.769 123 G HN 0.397 nan 8.290 nan 0.000 0.547 124 I N 0.181 120.611 120.570 -0.233 0.000 3.812 124 I HA 0.365 4.429 4.170 -0.175 0.000 0.320 124 I C 1.583 177.582 176.117 -0.197 0.000 1.276 124 I CA 0.947 62.110 61.300 -0.228 0.000 1.164 124 I CB 0.005 37.824 38.000 -0.302 0.000 1.009 124 I HN 0.236 nan 8.210 nan 0.000 0.431 125 G N 1.516 110.174 108.800 -0.237 0.000 2.147 125 G HA2 -0.263 3.592 3.960 -0.175 0.000 0.244 125 G HA3 -0.263 3.592 3.960 -0.175 0.000 0.244 125 G C 0.116 174.816 174.900 -0.333 0.000 1.005 125 G CA 0.320 45.067 45.100 -0.588 0.000 0.713 125 G HN 0.403 nan 8.290 nan 0.000 0.515 126 I N 0.752 121.395 120.570 0.122 0.000 2.377 126 I HA 0.547 4.612 4.170 -0.175 0.000 0.293 126 I C 0.492 176.964 176.117 0.592 0.000 0.987 126 I CA -0.577 60.906 61.300 0.306 0.000 1.185 126 I CB 2.157 40.259 38.000 0.171 0.000 1.341 126 I HN 0.109 nan 8.210 nan 0.000 0.455 127 T N 3.690 118.557 114.554 0.521 0.000 2.823 127 T HA 0.223 4.468 4.350 -0.175 0.000 0.279 127 T C 0.815 175.708 174.700 0.323 0.000 0.998 127 T CA -0.291 62.037 62.100 0.380 0.000 0.994 127 T CB 0.898 69.826 68.868 0.101 0.000 0.960 127 T HN 0.635 nan 8.240 nan 0.000 0.448 128 H N 4.509 123.707 119.070 0.214 0.000 2.372 128 H HA 0.083 4.533 4.556 -0.176 0.000 0.301 128 H C 1.192 176.537 175.328 0.029 0.000 1.065 128 H CA 1.805 57.903 56.048 0.083 0.000 1.364 128 H CB 0.193 29.942 29.762 -0.022 0.000 1.406 128 H HN 0.828 nan 8.280 nan 0.000 0.521 129 R N -0.514 120.107 120.500 0.200 0.000 3.922 129 R HA -0.179 4.056 4.340 -0.175 0.000 0.447 129 R C -0.517 175.858 176.300 0.126 0.000 1.035 129 R CA 1.195 57.373 56.100 0.129 0.000 1.289 129 R CB -1.706 28.635 30.300 0.068 0.000 1.906 129 R HN 0.328 nan 8.270 nan 0.000 0.540 130 D N 0.341 120.898 120.400 0.261 0.000 3.078 130 D HA 0.294 4.829 4.640 -0.175 0.000 0.363 130 D C -0.435 175.939 176.300 0.123 0.000 1.391 130 D CA -0.272 53.820 54.000 0.153 0.000 0.754 130 D CB 0.276 41.095 40.800 0.031 0.000 1.238 130 D HN 0.156 nan 8.370 nan 0.000 0.500 131 I N 2.174 122.761 120.570 0.028 0.000 2.517 131 I HA 0.160 4.225 4.170 -0.175 0.000 0.285 131 I C 0.420 176.367 176.117 -0.284 0.000 1.106 131 I CA 0.479 61.657 61.300 -0.204 0.000 1.402 131 I CB 0.276 38.192 38.000 -0.141 0.000 1.399 131 I HN 0.057 nan 8.210 nan 0.000 0.535 132 K N 5.105 125.274 120.400 -0.384 0.000 2.625 132 K HA 0.400 4.615 4.320 -0.175 0.000 0.284 132 K C -2.893 173.532 176.600 -0.292 0.000 0.984 132 K CA -1.446 54.454 56.287 -0.645 0.000 0.865 132 K CB 1.137 32.915 32.500 -1.203 0.000 1.468 132 K HN -0.081 nan 8.250 nan 0.000 0.407 133 P HA -0.163 nan 4.420 nan 0.000 0.219 133 P C 0.237 177.547 177.300 0.016 0.000 1.146 133 P CA 1.309 64.409 63.100 0.001 0.000 0.808 133 P CB 0.157 31.942 31.700 0.141 0.000 0.779 134 E N -1.014 119.164 120.200 -0.036 0.000 2.204 134 E HA -0.111 4.134 4.350 -0.175 0.000 0.194 134 E C 1.278 177.814 176.600 -0.106 0.000 0.989 134 E CA 0.845 57.177 56.400 -0.113 0.000 0.824 134 E CB -0.623 28.937 29.700 -0.233 0.000 0.756 134 E HN 0.246 nan 8.360 nan 0.000 0.477 135 N N -0.177 118.448 118.700 -0.125 0.000 2.280 135 N HA 0.105 4.739 4.740 -0.175 0.000 0.192 135 N C -0.621 174.813 175.510 -0.126 0.000 1.109 135 N CA 0.190 53.171 53.050 -0.115 0.000 0.855 135 N CB 0.564 38.984 38.487 -0.111 0.000 0.974 135 N HN 0.124 nan 8.380 nan 0.000 0.482 136 L N 1.675 122.826 121.223 -0.121 0.000 2.276 136 L HA 0.446 4.681 4.340 -0.175 0.000 0.286 136 L C -0.214 176.593 176.870 -0.105 0.000 1.024 136 L CA -0.402 54.366 54.840 -0.120 0.000 0.826 136 L CB 1.172 43.148 42.059 -0.137 0.000 1.211 136 L HN -0.232 nan 8.230 nan 0.000 0.422 137 L N 3.599 124.776 121.223 -0.076 0.000 2.358 137 L HA 0.568 4.802 4.340 -0.175 0.000 0.268 137 L C -0.677 176.148 176.870 -0.076 0.000 1.032 137 L CA -0.999 53.799 54.840 -0.070 0.000 0.805 137 L CB 1.516 43.550 42.059 -0.042 0.000 1.253 137 L HN 0.298 nan 8.230 nan 0.000 0.452 138 L N 1.256 122.432 121.223 -0.079 0.000 2.362 138 L HA 0.369 4.604 4.340 -0.175 0.000 0.275 138 L C -0.218 176.620 176.870 -0.053 0.000 0.998 138 L CA -0.574 54.236 54.840 -0.049 0.000 0.820 138 L CB 1.338 43.366 42.059 -0.051 0.000 1.270 138 L HN 0.610 nan 8.230 nan 0.000 0.415 139 D N 2.376 122.763 120.400 -0.022 0.000 2.440 139 D HA 0.061 4.596 4.640 -0.175 0.000 0.269 139 D C 0.965 177.249 176.300 -0.027 0.000 1.249 139 D CA -0.179 53.794 54.000 -0.045 0.000 1.055 139 D CB 0.540 41.334 40.800 -0.010 0.000 1.104 139 D HN 0.533 nan 8.370 nan 0.000 0.561 140 E N 0.276 120.463 120.200 -0.022 0.000 2.118 140 E HA -0.251 3.994 4.350 -0.175 0.000 0.195 140 E C 1.329 177.942 176.600 0.022 0.000 0.992 140 E CA 1.071 57.472 56.400 0.002 0.000 0.804 140 E CB -0.471 29.240 29.700 0.018 0.000 0.741 140 E HN 0.507 nan 8.360 nan 0.000 0.458 141 R N 0.797 121.314 120.500 0.028 0.000 2.391 141 R HA 0.039 4.273 4.340 -0.175 0.000 0.249 141 R C -0.366 175.969 176.300 0.058 0.000 0.957 141 R CA 0.243 56.363 56.100 0.034 0.000 1.093 141 R CB 0.074 30.390 30.300 0.027 0.000 1.156 141 R HN 0.009 nan 8.270 nan 0.000 0.526 142 D N 0.611 121.059 120.400 0.081 0.000 2.870 142 D HA -0.164 4.370 4.640 -0.175 0.000 0.228 142 D C -0.943 175.488 176.300 0.220 0.000 1.147 142 D CA 0.994 55.095 54.000 0.169 0.000 0.757 142 D CB -1.462 39.452 40.800 0.190 0.000 1.091 142 D HN 0.390 nan 8.370 nan 0.000 0.429 143 N N 0.238 119.015 118.700 0.130 0.000 2.472 143 N HA 0.382 5.017 4.740 -0.175 0.000 0.277 143 N C 0.292 175.878 175.510 0.126 0.000 1.081 143 N CA -0.476 52.651 53.050 0.128 0.000 0.973 143 N CB 1.343 39.871 38.487 0.068 0.000 1.105 143 N HN 0.202 nan 8.380 nan 0.000 0.470 144 L N 2.414 123.737 121.223 0.165 0.000 2.349 144 L HA 0.328 4.563 4.340 -0.175 0.000 0.275 144 L C -0.677 176.232 176.870 0.065 0.000 1.115 144 L CA -0.150 54.746 54.840 0.092 0.000 0.820 144 L CB 0.290 42.425 42.059 0.127 0.000 1.135 144 L HN 0.401 nan 8.230 nan 0.000 0.445 145 K N 6.943 127.360 120.400 0.030 0.000 2.471 145 K HA 0.434 4.649 4.320 -0.175 0.000 0.252 145 K C -0.959 175.660 176.600 0.032 0.000 0.938 145 K CA -0.533 55.785 56.287 0.052 0.000 0.796 145 K CB 2.231 34.760 32.500 0.048 0.000 1.161 145 K HN 0.590 nan 8.250 nan 0.000 0.425 146 I N 2.257 122.862 120.570 0.058 0.000 2.496 146 I HA 0.018 4.083 4.170 -0.175 0.000 0.285 146 I C 0.907 177.071 176.117 0.077 0.000 1.080 146 I CA 0.238 61.532 61.300 -0.009 0.000 1.404 146 I CB 0.830 38.827 38.000 -0.005 0.000 1.403 146 I HN 0.632 nan 8.210 nan 0.000 0.539 147 S N 4.223 119.909 115.700 -0.023 0.000 2.634 147 S HA 0.571 4.936 4.470 -0.175 0.000 0.296 147 S C -0.745 173.806 174.600 -0.083 0.000 1.104 147 S CA -0.689 57.536 58.200 0.041 0.000 0.920 147 S CB 2.156 65.386 63.200 0.050 0.000 1.111 147 S HN 0.759 nan 8.310 nan 0.000 0.493 148 D N -0.202 120.163 120.400 -0.058 0.000 4.531 148 D HA -0.146 4.389 4.640 -0.175 0.000 0.229 148 D C -1.048 174.962 176.300 -0.484 0.000 1.248 148 D CA 0.297 54.218 54.000 -0.132 0.000 1.039 148 D CB -1.214 39.527 40.800 -0.098 0.000 0.609 148 D HN 0.540 nan 8.370 nan 0.000 0.283 149 F N 1.221 121.118 119.950 -0.088 0.000 2.684 149 F HA 0.360 4.782 4.527 -0.176 0.000 0.298 149 F C 2.166 177.873 175.800 -0.155 0.000 1.120 149 F CA 0.153 58.058 58.000 -0.159 0.000 1.332 149 F CB 0.786 39.731 39.000 -0.093 0.000 0.986 149 F HN 0.395 nan 8.300 nan 0.000 0.524 150 G N -0.005 108.752 108.800 -0.071 0.000 2.432 150 G HA2 -0.168 3.686 3.960 -0.175 0.000 0.219 150 G HA3 -0.168 3.686 3.960 -0.175 0.000 0.219 150 G C 1.362 176.213 174.900 -0.081 0.000 1.135 150 G CA 0.818 45.880 45.100 -0.064 0.000 0.767 150 G HN 0.210 nan 8.290 nan 0.000 0.550 151 L N 0.500 121.637 121.223 -0.143 0.000 2.693 151 L HA 0.510 4.745 4.340 -0.175 0.000 0.235 151 L C 1.653 178.468 176.870 -0.091 0.000 1.127 151 L CA -0.871 53.904 54.840 -0.110 0.000 0.914 151 L CB -0.262 41.727 42.059 -0.116 0.000 1.193 151 L HN 0.205 nan 8.230 nan 0.000 0.502 152 A N -0.803 121.958 122.820 -0.099 0.000 2.406 152 A HA 0.504 4.718 4.320 -0.175 0.000 0.243 152 A C 0.425 178.047 177.584 0.063 0.000 1.082 152 A CA 0.406 52.452 52.037 0.014 0.000 0.786 152 A CB 0.290 19.415 19.000 0.209 0.000 1.029 152 A HN 0.199 nan 8.150 nan 0.000 0.495 153 T N -0.539 114.083 114.554 0.113 0.000 2.821 153 T HA 0.439 4.684 4.350 -0.175 0.000 0.306 153 T C -1.209 173.579 174.700 0.146 0.000 1.313 153 T CA -0.411 61.746 62.100 0.096 0.000 1.012 153 T CB 1.114 70.019 68.868 0.061 0.000 1.298 153 T HN 0.669 nan 8.240 nan 0.000 0.502 154 V N 4.948 124.912 119.914 0.084 0.000 2.427 154 V HA 0.291 4.306 4.120 -0.175 0.000 0.268 154 V C 0.707 176.858 176.094 0.095 0.000 1.046 154 V CA 0.101 62.436 62.300 0.058 0.000 0.970 154 V CB 0.101 31.921 31.823 -0.006 0.000 1.001 154 V HN 0.836 nan 8.190 nan 0.000 0.476 155 F N 3.300 123.264 119.950 0.023 0.000 2.704 155 F HA 0.527 4.949 4.527 -0.176 0.000 0.304 155 F C 0.648 176.461 175.800 0.023 0.000 1.094 155 F CA -0.420 57.583 58.000 0.006 0.000 1.275 155 F CB 0.253 39.247 39.000 -0.010 0.000 1.073 155 F HN 0.314 nan 8.300 nan 0.000 0.586 156 R N 0.633 120.787 120.500 -0.576 0.000 2.564 156 R HA 0.406 4.640 4.340 -0.175 0.000 0.284 156 R C -2.507 173.709 176.300 -0.139 0.000 1.031 156 R CA -0.653 55.212 56.100 -0.392 0.000 0.904 156 R CB 1.993 31.919 30.300 -0.623 0.000 1.199 156 R HN 0.242 nan 8.270 nan 0.000 0.443 157 Y N 3.145 123.340 120.300 -0.176 0.000 2.442 157 Y HA 0.188 4.632 4.550 -0.177 0.000 0.330 157 Y C -0.309 175.539 175.900 -0.087 0.000 1.100 157 Y CA -0.494 57.532 58.100 -0.124 0.000 1.034 157 Y CB 1.675 40.078 38.460 -0.096 0.000 1.285 157 Y HN 0.955 nan 8.280 nan 0.000 0.440 158 N N 4.135 122.558 118.700 -0.462 0.000 2.725 158 N HA -0.350 4.285 4.740 -0.175 0.000 0.249 158 N C -0.134 175.299 175.510 -0.128 0.000 1.103 158 N CA 1.036 53.929 53.050 -0.261 0.000 0.707 158 N CB -0.886 37.536 38.487 -0.109 0.000 1.043 158 N HN 0.885 nan 8.380 nan 0.000 0.553 159 N N -1.813 116.806 118.700 -0.135 0.000 2.828 159 N HA -0.198 4.436 4.740 -0.175 0.000 0.248 159 N C -1.075 174.411 175.510 -0.040 0.000 1.044 159 N CA 0.922 53.922 53.050 -0.083 0.000 0.851 159 N CB -0.108 38.340 38.487 -0.065 0.000 1.136 159 N HN 0.256 nan 8.380 nan 0.000 0.572 160 R N 1.387 121.874 120.500 -0.021 0.000 2.387 160 R HA 0.276 4.511 4.340 -0.175 0.000 0.314 160 R C -0.307 176.005 176.300 0.019 0.000 0.958 160 R CA -0.434 55.672 56.100 0.011 0.000 0.846 160 R CB 1.240 31.555 30.300 0.025 0.000 1.147 160 R HN 0.313 nan 8.270 nan 0.000 0.447 161 E N 2.933 123.161 120.200 0.047 0.000 2.354 161 E HA 0.114 4.359 4.350 -0.175 0.000 0.269 161 E C -0.490 176.161 176.600 0.085 0.000 1.036 161 E CA -0.441 56.017 56.400 0.096 0.000 0.876 161 E CB 0.925 30.741 29.700 0.193 0.000 1.009 161 E HN 0.411 nan 8.360 nan 0.000 0.416 162 R N 5.248 125.805 120.500 0.096 0.000 2.445 162 R HA 0.348 4.582 4.340 -0.175 0.000 0.308 162 R C -0.886 175.423 176.300 0.016 0.000 0.961 162 R CA -0.708 55.414 56.100 0.036 0.000 0.862 162 R CB 0.785 31.094 30.300 0.015 0.000 1.144 162 R HN 0.462 nan 8.270 nan 0.000 0.447 163 L N 4.440 125.611 121.223 -0.087 0.000 2.417 163 L HA 0.268 4.503 4.340 -0.175 0.000 0.268 163 L C 0.221 176.929 176.870 -0.271 0.000 1.158 163 L CA -0.551 54.160 54.840 -0.214 0.000 0.819 163 L CB 0.589 42.475 42.059 -0.288 0.000 1.112 163 L HN 0.503 nan 8.230 nan 0.000 0.458 164 L N 2.547 123.500 121.223 -0.450 0.000 2.399 164 L HA 0.354 4.588 4.340 -0.175 0.000 0.265 164 L C 0.814 177.135 176.870 -0.915 0.000 1.089 164 L CA -0.349 54.155 54.840 -0.560 0.000 0.802 164 L CB 1.037 42.804 42.059 -0.487 0.000 1.180 164 L HN 0.818 nan 8.230 nan 0.000 0.454 165 N N -0.259 118.100 118.700 -0.568 0.000 2.011 165 N HA -0.002 4.633 4.740 -0.175 0.000 0.228 165 N C 0.057 175.526 175.510 -0.067 0.000 1.378 165 N CA -0.407 52.414 53.050 -0.380 0.000 0.852 165 N CB 0.952 39.313 38.487 -0.209 0.000 1.111 165 N HN 0.453 nan 8.380 nan 0.000 0.497 166 K N 1.661 122.045 120.400 -0.027 0.000 2.298 166 K HA 0.239 4.454 4.320 -0.175 0.000 0.280 166 K C -0.347 176.362 176.600 0.182 0.000 1.032 166 K CA -0.232 56.092 56.287 0.061 0.000 0.958 166 K CB 0.972 33.488 32.500 0.028 0.000 0.978 166 K HN 0.047 nan 8.250 nan 0.000 0.472 167 M N 5.136 124.814 119.600 0.130 0.000 2.108 167 M HA 0.218 4.593 4.480 -0.175 0.000 0.354 167 M C -0.502 175.834 176.300 0.061 0.000 1.229 167 M CA -0.619 54.745 55.300 0.107 0.000 1.081 167 M CB 0.362 32.992 32.600 0.051 0.000 1.606 167 M HN 0.794 nan 8.290 nan 0.000 0.467 168 C N 0.758 120.091 119.300 0.056 0.000 3.295 168 C HA 1.021 5.375 4.460 -0.175 0.000 0.341 168 C C 0.186 175.194 174.990 0.031 0.000 1.418 168 C CA -0.055 58.983 59.018 0.034 0.000 1.240 168 C CB 0.998 28.756 27.740 0.030 0.000 1.562 168 C HN 1.145 nan 8.230 nan 0.000 0.457 169 G N 0.373 109.189 108.800 0.027 0.000 2.337 169 G HA2 0.418 4.273 3.960 -0.175 0.000 0.197 169 G HA3 0.418 4.273 3.960 -0.175 0.000 0.197 169 G C -0.848 174.084 174.900 0.054 0.000 1.238 169 G CA 0.019 45.146 45.100 0.044 0.000 1.119 169 G HN 1.600 nan 8.290 nan 0.000 0.514 170 T N 1.241 115.860 114.554 0.108 0.000 2.937 170 T HA 0.529 4.774 4.350 -0.175 0.000 0.297 170 T C 1.698 176.519 174.700 0.202 0.000 0.991 170 T CA -0.176 62.015 62.100 0.152 0.000 0.990 170 T CB 1.651 70.631 68.868 0.187 0.000 0.991 170 T HN 0.643 nan 8.240 nan 0.000 0.440 171 L N 3.322 124.618 121.223 0.121 0.000 2.011 171 L HA -0.159 4.075 4.340 -0.175 0.000 0.225 171 L C -0.593 176.343 176.870 0.109 0.000 1.084 171 L CA 2.026 56.917 54.840 0.084 0.000 0.791 171 L CB -1.206 40.881 42.059 0.047 0.000 0.898 171 L HN 0.490 nan 8.230 nan 0.000 0.440 172 P HA -0.176 nan 4.420 nan 0.000 0.221 172 P C 0.674 177.874 177.300 -0.166 0.000 1.145 172 P CA 1.534 64.583 63.100 -0.086 0.000 0.795 172 P CB -0.055 31.438 31.700 -0.346 0.000 0.775 173 Y N -2.609 117.794 120.300 0.172 0.000 2.449 173 Y HA 0.187 4.633 4.550 -0.174 0.000 0.254 173 Y C 1.215 177.291 175.900 0.294 0.000 1.140 173 Y CA -0.366 57.871 58.100 0.228 0.000 1.272 173 Y CB 0.013 38.555 38.460 0.136 0.000 1.114 173 Y HN -0.291 nan 8.280 nan 0.000 0.525 174 V N 1.372 121.448 119.914 0.270 0.000 2.775 174 V HA 0.508 4.523 4.120 -0.175 0.000 0.299 174 V C 0.404 176.324 176.094 -0.291 0.000 1.062 174 V CA -0.913 61.410 62.300 0.038 0.000 1.063 174 V CB 0.851 32.653 31.823 -0.034 0.000 0.994 174 V HN 0.253 nan 8.190 nan 0.000 0.483 175 A N 8.043 130.527 122.820 -0.560 0.000 2.407 175 A HA 0.469 4.684 4.320 -0.175 0.000 0.248 175 A C -1.132 175.878 177.584 -0.957 0.000 1.082 175 A CA -0.994 50.309 52.037 -1.224 0.000 0.785 175 A CB 0.059 18.642 19.000 -0.695 0.000 1.020 175 A HN 0.742 nan 8.150 nan 0.000 0.489 176 P HA -0.216 nan 4.420 nan 0.000 0.219 176 P C 1.050 178.075 177.300 -0.458 0.000 1.146 176 P CA 1.564 64.256 63.100 -0.679 0.000 0.808 176 P CB 0.066 31.428 31.700 -0.563 0.000 0.779 177 E N -0.035 119.899 120.200 -0.443 0.000 2.204 177 E HA -0.152 4.093 4.350 -0.175 0.000 0.194 177 E C 1.906 178.226 176.600 -0.467 0.000 0.989 177 E CA 0.720 56.921 56.400 -0.331 0.000 0.824 177 E CB -1.222 28.352 29.700 -0.209 0.000 0.756 177 E HN 0.136 nan 8.360 nan 0.000 0.477 178 L N 1.182 121.975 121.223 -0.716 0.000 2.131 178 L HA -0.042 4.193 4.340 -0.175 0.000 0.210 178 L C 2.285 178.940 176.870 -0.359 0.000 1.092 178 L CA 1.369 55.717 54.840 -0.819 0.000 0.759 178 L CB -0.676 40.954 42.059 -0.715 0.000 0.903 178 L HN 0.148 nan 8.230 nan 0.000 0.435 179 L N -1.583 119.460 121.223 -0.300 0.000 2.341 179 L HA -0.069 4.165 4.340 -0.175 0.000 0.214 179 L C 2.141 178.934 176.870 -0.128 0.000 1.115 179 L CA 0.560 55.289 54.840 -0.185 0.000 0.820 179 L CB -0.294 41.645 42.059 -0.199 0.000 0.944 179 L HN 0.207 nan 8.230 nan 0.000 0.452 180 K N -0.300 120.019 120.400 -0.135 0.000 2.350 180 K HA 0.192 4.407 4.320 -0.175 0.000 0.196 180 K C 0.386 176.969 176.600 -0.029 0.000 1.084 180 K CA 0.092 56.333 56.287 -0.077 0.000 0.967 180 K CB 0.608 33.059 32.500 -0.082 0.000 0.950 180 K HN 0.161 nan 8.250 nan 0.000 0.512 181 R N 0.780 121.278 120.500 -0.003 0.000 2.778 181 R HA 0.317 4.551 4.340 -0.175 0.000 0.277 181 R C 0.619 176.998 176.300 0.132 0.000 0.977 181 R CA -0.551 55.587 56.100 0.064 0.000 0.950 181 R CB 1.602 31.956 30.300 0.090 0.000 1.165 181 R HN -0.015 nan 8.270 nan 0.000 0.474 182 R N 0.837 121.389 120.500 0.086 0.000 2.073 182 R HA -0.034 4.201 4.340 -0.175 0.000 0.229 182 R C -0.153 176.173 176.300 0.043 0.000 1.120 182 R CA 1.403 57.542 56.100 0.065 0.000 0.967 182 R CB 0.471 30.778 30.300 0.011 0.000 0.862 182 R HN 0.594 nan 8.270 nan 0.000 0.436 183 E N -0.821 119.384 120.200 0.009 0.000 2.312 183 E HA 0.345 4.590 4.350 -0.175 0.000 0.267 183 E C -1.414 175.136 176.600 -0.084 0.000 0.894 183 E CA -0.789 55.492 56.400 -0.198 0.000 0.773 183 E CB 1.978 31.558 29.700 -0.199 0.000 1.241 183 E HN 0.066 nan 8.360 nan 0.000 0.432 184 F N -2.034 117.846 119.950 -0.117 0.000 2.678 184 F HA 0.390 4.811 4.527 -0.176 0.000 0.308 184 F C -0.520 175.195 175.800 -0.142 0.000 1.118 184 F CA -1.254 56.677 58.000 -0.115 0.000 0.959 184 F CB 0.721 39.683 39.000 -0.063 0.000 1.305 184 F HN 0.297 nan 8.300 nan 0.000 0.443 185 H N 1.302 120.445 119.070 0.122 0.000 2.732 185 H HA 0.393 4.844 4.556 -0.176 0.000 0.351 185 H C 0.769 176.108 175.328 0.017 0.000 1.090 185 H CA 0.699 56.761 56.048 0.024 0.000 1.431 185 H CB 1.961 31.733 29.762 0.017 0.000 1.447 185 H HN 0.957 nan 8.280 nan 0.000 0.582 186 A N 3.857 126.646 122.820 -0.051 0.000 1.873 186 A HA -0.162 4.053 4.320 -0.175 0.000 0.215 186 A C 2.134 179.512 177.584 -0.344 0.000 1.186 186 A CA 1.489 53.374 52.037 -0.252 0.000 0.616 186 A CB -0.281 18.318 19.000 -0.668 0.000 0.823 186 A HN 0.822 nan 8.150 nan 0.000 0.442 187 E N -0.402 119.468 120.200 -0.550 0.000 2.058 187 E HA -0.155 4.090 4.350 -0.175 0.000 0.194 187 E C -0.647 175.929 176.600 -0.039 0.000 0.997 187 E CA 1.519 57.640 56.400 -0.464 0.000 0.801 187 E CB -0.937 28.474 29.700 -0.483 0.000 0.746 187 E HN 0.475 nan 8.360 nan 0.000 0.450 188 P HA -0.097 nan 4.420 nan 0.000 0.223 188 P C 1.229 178.634 177.300 0.175 0.000 1.151 188 P CA 0.766 63.942 63.100 0.126 0.000 0.787 188 P CB 0.162 31.936 31.700 0.123 0.000 0.788 189 V N 0.268 120.254 119.914 0.120 0.000 2.358 189 V HA -0.214 3.801 4.120 -0.175 0.000 0.246 189 V C 1.950 178.168 176.094 0.207 0.000 1.047 189 V CA 2.018 64.388 62.300 0.117 0.000 1.035 189 V CB -1.063 30.795 31.823 0.058 0.000 0.658 189 V HN 0.115 nan 8.190 nan 0.000 0.452 190 D N -0.033 120.488 120.400 0.202 0.000 2.178 190 D HA -0.106 4.429 4.640 -0.175 0.000 0.202 190 D C 2.182 178.625 176.300 0.237 0.000 0.974 190 D CA 1.042 55.184 54.000 0.236 0.000 0.841 190 D CB -0.125 40.866 40.800 0.318 0.000 0.953 190 D HN 0.304 nan 8.370 nan 0.000 0.478 191 V N 0.976 121.044 119.914 0.258 0.000 2.295 191 V HA -0.202 3.812 4.120 -0.175 0.000 0.246 191 V C 2.214 178.478 176.094 0.284 0.000 1.049 191 V CA 1.321 63.766 62.300 0.241 0.000 1.024 191 V CB -0.457 31.501 31.823 0.226 0.000 0.648 191 V HN 0.391 nan 8.190 nan 0.000 0.447 192 W N 1.768 123.156 121.300 0.147 0.000 2.317 192 W HA -0.279 4.275 4.660 -0.176 0.000 0.318 192 W C 2.809 179.431 176.519 0.172 0.000 1.227 192 W CA 2.880 60.320 57.345 0.159 0.000 1.269 192 W CB -0.743 28.796 29.460 0.131 0.000 1.155 192 W HN 0.511 nan 8.180 nan 0.000 0.484 193 S N 0.148 116.130 115.700 0.470 0.000 2.400 193 S HA -0.234 4.131 4.470 -0.175 0.000 0.232 193 S C 1.986 176.730 174.600 0.241 0.000 1.025 193 S CA 1.611 60.041 58.200 0.383 0.000 0.993 193 S CB -1.346 62.047 63.200 0.321 0.000 0.808 193 S HN 0.287 nan 8.310 nan 0.000 0.478 194 C N 1.884 121.306 119.300 0.203 0.000 2.435 194 C HA 0.157 4.511 4.460 -0.175 0.000 0.279 194 C C 3.054 178.209 174.990 0.274 0.000 1.321 194 C CA 0.284 59.438 59.018 0.227 0.000 1.752 194 C CB -1.897 25.964 27.740 0.202 0.000 1.959 194 C HN 0.774 nan 8.230 nan 0.000 0.500 195 G N 0.452 109.331 108.800 0.132 0.000 2.408 195 G HA2 -0.199 3.656 3.960 -0.175 0.000 0.217 195 G HA3 -0.199 3.656 3.960 -0.175 0.000 0.217 195 G C 1.476 176.289 174.900 -0.145 0.000 1.150 195 G CA 0.977 46.052 45.100 -0.040 0.000 0.776 195 G HN 0.513 nan 8.290 nan 0.000 0.542 196 I N 0.521 121.008 120.570 -0.138 0.000 2.315 196 I HA -0.075 3.990 4.170 -0.175 0.000 0.248 196 I C 2.640 178.741 176.117 -0.027 0.000 1.117 196 I CA 0.914 62.115 61.300 -0.165 0.000 1.404 196 I CB -0.110 37.811 38.000 -0.131 0.000 1.071 196 I HN 0.026 nan 8.210 nan 0.000 0.419 197 V N 0.639 120.634 119.914 0.135 0.000 2.287 197 V HA -0.273 3.742 4.120 -0.175 0.000 0.248 197 V C 2.483 178.614 176.094 0.061 0.000 1.053 197 V CA 2.066 64.453 62.300 0.145 0.000 1.027 197 V CB -0.885 31.033 31.823 0.159 0.000 0.646 197 V HN 0.552 nan 8.190 nan 0.000 0.447 198 L N 0.033 121.285 121.223 0.048 0.000 2.017 198 L HA -0.151 4.084 4.340 -0.175 0.000 0.208 198 L C 2.478 179.240 176.870 -0.180 0.000 1.073 198 L CA 2.572 57.364 54.840 -0.080 0.000 0.745 198 L CB -1.151 40.724 42.059 -0.307 0.000 0.894 198 L HN 0.370 nan 8.230 nan 0.000 0.432 199 T N 0.119 114.538 114.554 -0.225 0.000 2.665 199 T HA -0.230 4.015 4.350 -0.175 0.000 0.268 199 T C 1.917 176.439 174.700 -0.297 0.000 1.035 199 T CA 1.596 63.510 62.100 -0.309 0.000 1.151 199 T CB -0.687 67.926 68.868 -0.424 0.000 0.862 199 T HN 0.551 nan 8.240 nan 0.000 0.438 200 A N 1.522 124.203 122.820 -0.232 0.000 1.902 200 A HA -0.068 4.147 4.320 -0.175 0.000 0.217 200 A C 2.369 179.862 177.584 -0.151 0.000 1.181 200 A CA 1.616 53.537 52.037 -0.193 0.000 0.623 200 A CB -0.695 18.246 19.000 -0.099 0.000 0.818 200 A HN 0.476 nan 8.150 nan 0.000 0.443 201 M N -0.897 118.647 119.600 -0.094 0.000 2.213 201 M HA -0.054 4.321 4.480 -0.175 0.000 0.263 201 M C 1.726 177.981 176.300 -0.075 0.000 1.062 201 M CA 1.246 56.518 55.300 -0.047 0.000 1.105 201 M CB -0.389 32.239 32.600 0.048 0.000 1.385 201 M HN 0.346 nan 8.290 nan 0.000 0.417 202 L N -1.248 119.894 121.223 -0.134 0.000 2.529 202 L HA 0.131 4.365 4.340 -0.175 0.000 0.223 202 L C 2.063 178.832 176.870 -0.169 0.000 1.113 202 L CA 0.129 54.880 54.840 -0.148 0.000 0.861 202 L CB -0.194 41.740 42.059 -0.209 0.000 1.012 202 L HN 0.204 nan 8.230 nan 0.000 0.461 203 A N -1.135 121.559 122.820 -0.211 0.000 2.427 203 A HA 0.452 4.667 4.320 -0.175 0.000 0.225 203 A C 1.583 179.036 177.584 -0.219 0.000 1.257 203 A CA 0.555 52.450 52.037 -0.237 0.000 0.985 203 A CB 0.344 19.135 19.000 -0.348 0.000 1.136 203 A HN 0.311 nan 8.150 nan 0.000 0.538 204 G N 0.482 109.159 108.800 -0.205 0.000 2.179 204 G HA2 -0.245 3.610 3.960 -0.175 0.000 0.257 204 G HA3 -0.245 3.610 3.960 -0.175 0.000 0.257 204 G C -0.110 174.662 174.900 -0.214 0.000 1.010 204 G CA 1.005 45.988 45.100 -0.195 0.000 0.736 204 G HN 1.369 nan 8.290 nan 0.000 0.513 205 E N -1.198 118.846 120.200 -0.259 0.000 2.392 205 E HA 0.649 4.894 4.350 -0.175 0.000 0.279 205 E C -1.240 175.140 176.600 -0.366 0.000 0.964 205 E CA -1.413 54.821 56.400 -0.276 0.000 0.777 205 E CB 0.977 30.514 29.700 -0.272 0.000 1.249 205 E HN 0.030 nan 8.360 nan 0.000 0.449 206 L N 3.374 124.384 121.223 -0.355 0.000 2.312 206 L HA 0.336 4.571 4.340 -0.175 0.000 0.281 206 L C -1.263 175.260 176.870 -0.578 0.000 1.070 206 L CA -2.485 52.067 54.840 -0.480 0.000 0.805 206 L CB 0.587 42.402 42.059 -0.407 0.000 1.174 206 L HN 0.654 nan 8.230 nan 0.000 0.434 207 P HA -0.066 nan 4.420 nan 0.000 0.219 207 P C -0.765 176.299 177.300 -0.393 0.000 1.150 207 P CA 0.975 63.545 63.100 -0.883 0.000 0.814 207 P CB 0.246 31.085 31.700 -1.435 0.000 0.787 208 W N -2.366 118.884 121.300 -0.083 0.000 3.074 208 W HA 0.448 5.003 4.660 -0.176 0.000 0.332 208 W C 0.109 176.592 176.519 -0.059 0.000 1.253 208 W CA -0.807 56.527 57.345 -0.018 0.000 1.180 208 W CB -0.442 29.070 29.460 0.086 0.000 1.445 208 W HN -0.445 nan 8.180 nan 0.000 0.573 209 D N 0.295 120.848 120.400 0.256 0.000 2.194 209 D HA -0.052 4.482 4.640 -0.175 0.000 0.204 209 D C 0.284 176.681 176.300 0.161 0.000 0.964 209 D CA 1.504 55.584 54.000 0.133 0.000 0.846 209 D CB 0.381 41.234 40.800 0.087 0.000 0.962 209 D HN 0.521 nan 8.370 nan 0.000 0.490 210 Q N -1.273 118.657 119.800 0.217 0.000 2.594 210 Q HA 0.304 4.539 4.340 -0.175 0.000 0.278 210 Q C -3.109 172.754 176.000 -0.229 0.000 0.961 210 Q CA -1.495 54.353 55.803 0.075 0.000 0.844 210 Q CB 2.109 30.834 28.738 -0.021 0.000 1.475 210 Q HN -0.226 nan 8.270 nan 0.000 0.389 211 P HA 0.167 nan 4.420 nan 0.000 0.225 211 P C -1.006 175.652 177.300 -1.070 0.000 1.830 211 P CA -0.007 62.238 63.100 -1.424 0.000 1.051 211 P CB 0.217 31.192 31.700 -1.209 0.000 1.929 212 S N 1.055 116.405 115.700 -0.584 0.000 2.526 212 S HA 0.231 4.596 4.470 -0.175 0.000 0.293 212 S C 0.896 175.523 174.600 0.046 0.000 1.092 212 S CA -0.624 57.451 58.200 -0.208 0.000 0.980 212 S CB 1.554 64.673 63.200 -0.134 0.000 1.048 212 S HN 0.179 nan 8.310 nan 0.000 0.483 213 D N 2.118 122.575 120.400 0.095 0.000 2.190 213 D HA -0.138 4.396 4.640 -0.175 0.000 0.200 213 D C 2.032 178.369 176.300 0.062 0.000 0.992 213 D CA 1.739 55.798 54.000 0.099 0.000 0.854 213 D CB -0.286 40.544 40.800 0.049 0.000 0.936 213 D HN 0.621 nan 8.370 nan 0.000 0.462 214 S N -0.536 115.185 115.700 0.034 0.000 2.469 214 S HA -0.122 4.243 4.470 -0.175 0.000 0.238 214 S C 1.205 175.832 174.600 0.046 0.000 0.998 214 S CA -0.021 58.196 58.200 0.029 0.000 0.957 214 S CB -0.428 62.779 63.200 0.011 0.000 0.764 214 S HN 0.274 nan 8.310 nan 0.000 0.514 215 C N 2.654 121.992 119.300 0.064 0.000 2.281 215 C HA 0.469 4.824 4.460 -0.175 0.000 0.336 215 C C 1.778 176.850 174.990 0.137 0.000 1.217 215 C CA -0.639 58.437 59.018 0.096 0.000 1.730 215 C CB -0.045 27.747 27.740 0.086 0.000 2.338 215 C HN 0.707 nan 8.230 nan 0.000 0.521 216 Q N 3.198 123.070 119.800 0.120 0.000 2.045 216 Q HA -0.202 4.033 4.340 -0.175 0.000 0.206 216 Q C 1.715 177.820 176.000 0.175 0.000 0.991 216 Q CA 2.503 58.378 55.803 0.120 0.000 0.851 216 Q CB 0.010 28.806 28.738 0.098 0.000 0.911 216 Q HN 0.876 nan 8.270 nan 0.000 0.418 217 E N -1.068 119.276 120.200 0.240 0.000 2.118 217 E HA -0.186 4.059 4.350 -0.175 0.000 0.195 217 E C 1.646 178.547 176.600 0.502 0.000 0.992 217 E CA 1.356 57.973 56.400 0.363 0.000 0.804 217 E CB -0.516 29.428 29.700 0.407 0.000 0.741 217 E HN 0.498 nan 8.360 nan 0.000 0.458 218 Y N 0.864 121.295 120.300 0.217 0.000 2.200 218 Y HA -0.183 4.262 4.550 -0.175 0.000 0.290 218 Y C 2.510 178.431 175.900 0.035 0.000 1.137 218 Y CA 1.464 59.503 58.100 -0.103 0.000 1.163 218 Y CB -0.574 37.571 38.460 -0.525 0.000 0.988 218 Y HN 0.103 nan 8.280 nan 0.000 0.518 219 S N -0.522 115.170 115.700 -0.013 0.000 2.402 219 S HA -0.165 4.199 4.470 -0.175 0.000 0.229 219 S C 1.704 176.273 174.600 -0.051 0.000 1.021 219 S CA 1.570 59.712 58.200 -0.098 0.000 0.974 219 S CB -0.489 62.706 63.200 -0.009 0.000 0.800 219 S HN 0.500 nan 8.310 nan 0.000 0.484 220 D N 0.658 121.100 120.400 0.070 0.000 2.144 220 D HA -0.075 4.459 4.640 -0.175 0.000 0.200 220 D C 1.533 177.887 176.300 0.089 0.000 0.978 220 D CA 1.014 55.065 54.000 0.086 0.000 0.833 220 D CB -0.532 40.361 40.800 0.155 0.000 0.961 220 D HN 0.672 nan 8.370 nan 0.000 0.470 221 W N 2.037 123.316 121.300 -0.035 0.000 2.381 221 W HA -0.148 4.408 4.660 -0.175 0.000 0.301 221 W C 1.520 177.889 176.519 -0.250 0.000 1.205 221 W CA 0.855 58.108 57.345 -0.154 0.000 1.285 221 W CB 0.028 29.534 29.460 0.077 0.000 1.133 221 W HN -0.066 nan 8.180 nan 0.000 0.521 222 K N 0.418 120.596 120.400 -0.370 0.000 2.211 222 K HA -0.168 4.047 4.320 -0.175 0.000 0.203 222 K C 1.464 177.858 176.600 -0.344 0.000 1.050 222 K CA 1.377 57.384 56.287 -0.468 0.000 0.945 222 K CB -0.277 31.972 32.500 -0.419 0.000 0.732 222 K HN 0.234 nan 8.250 nan 0.000 0.451 223 E N 0.793 120.850 120.200 -0.237 0.000 2.476 223 E HA -0.006 4.239 4.350 -0.175 0.000 0.191 223 E C -0.687 175.807 176.600 -0.177 0.000 1.064 223 E CA -0.038 56.264 56.400 -0.164 0.000 0.866 223 E CB 0.113 29.764 29.700 -0.083 0.000 0.952 223 E HN 0.131 nan 8.360 nan 0.000 0.492 224 K N 0.610 120.834 120.400 -0.294 0.000 3.096 224 K HA -0.221 3.994 4.320 -0.175 0.000 0.266 224 K C -0.692 175.815 176.600 -0.155 0.000 1.043 224 K CA 0.550 56.659 56.287 -0.296 0.000 0.758 224 K CB -1.600 30.738 32.500 -0.271 0.000 1.260 224 K HN 0.097 nan 8.250 nan 0.000 0.481 225 K N 1.535 121.836 120.400 -0.164 0.000 2.502 225 K HA 0.027 4.241 4.320 -0.175 0.000 0.244 225 K C 1.173 177.564 176.600 -0.347 0.000 1.249 225 K CA 0.428 56.505 56.287 -0.351 0.000 1.193 225 K CB 0.066 32.336 32.500 -0.382 0.000 1.674 225 K HN 0.341 nan 8.250 nan 0.000 0.302 226 T N -2.427 112.060 114.554 -0.112 0.000 3.215 226 T HA -0.083 4.161 4.350 -0.175 0.000 0.254 226 T C 1.283 176.079 174.700 0.161 0.000 1.149 226 T CA 0.181 62.353 62.100 0.120 0.000 1.042 226 T CB -0.496 68.476 68.868 0.172 0.000 0.966 226 T HN 0.515 nan 8.240 nan 0.000 0.534 227 Y N -0.110 120.300 120.300 0.184 0.000 2.466 227 Y HA 0.579 5.024 4.550 -0.175 0.000 0.272 227 Y C 0.534 176.513 175.900 0.132 0.000 1.169 227 Y CA -1.505 56.672 58.100 0.129 0.000 1.285 227 Y CB -0.449 38.060 38.460 0.083 0.000 1.078 227 Y HN 0.137 nan 8.280 nan 0.000 0.523 228 L N 0.818 121.983 121.223 -0.096 0.000 2.439 228 L HA 0.172 4.407 4.340 -0.175 0.000 0.259 228 L C 1.228 178.112 176.870 0.023 0.000 1.129 228 L CA -0.576 54.268 54.840 0.006 0.000 0.803 228 L CB 0.423 42.457 42.059 -0.043 0.000 1.161 228 L HN 0.126 nan 8.230 nan 0.000 0.462 229 N N 1.973 120.645 118.700 -0.047 0.000 1.867 229 N HA -0.240 4.395 4.740 -0.175 0.000 0.147 229 N C -1.139 174.192 175.510 -0.298 0.000 0.702 229 N CA 2.532 55.492 53.050 -0.149 0.000 0.836 229 N CB -1.430 36.966 38.487 -0.151 0.000 0.873 229 N HN 0.504 nan 8.380 nan 0.000 1.165 230 P HA -0.125 nan 4.420 nan 0.000 0.215 230 P C 1.377 178.303 177.300 -0.623 0.000 1.157 230 P CA 1.943 64.576 63.100 -0.779 0.000 0.868 230 P CB -0.597 30.294 31.700 -1.348 0.000 0.788 231 W N 2.325 123.543 121.300 -0.137 0.000 2.342 231 W HA -0.127 4.427 4.660 -0.176 0.000 0.297 231 W C 2.435 178.919 176.519 -0.058 0.000 1.213 231 W CA 1.008 58.295 57.345 -0.097 0.000 1.251 231 W CB -1.180 28.282 29.460 0.002 0.000 1.136 231 W HN 0.061 nan 8.180 nan 0.000 0.526 232 K N 1.295 121.761 120.400 0.110 0.000 2.280 232 K HA -0.088 4.126 4.320 -0.175 0.000 0.202 232 K C 1.347 177.959 176.600 0.020 0.000 1.047 232 K CA 1.380 57.717 56.287 0.084 0.000 0.942 232 K CB -0.513 32.038 32.500 0.084 0.000 0.739 232 K HN 0.187 nan 8.250 nan 0.000 0.457 233 K N 0.652 121.027 120.400 -0.042 0.000 2.487 233 K HA 0.151 4.365 4.320 -0.175 0.000 0.192 233 K C 1.625 178.184 176.600 -0.068 0.000 1.027 233 K CA 0.118 56.366 56.287 -0.064 0.000 1.054 233 K CB 0.035 32.468 32.500 -0.112 0.000 0.824 233 K HN 0.177 nan 8.250 nan 0.000 0.510 234 I N 0.718 121.256 120.570 -0.052 0.000 2.716 234 I HA -0.099 3.965 4.170 -0.175 0.000 0.222 234 I C 0.124 176.194 176.117 -0.078 0.000 1.055 234 I CA 0.745 61.995 61.300 -0.084 0.000 1.397 234 I CB 0.080 38.025 38.000 -0.092 0.000 1.230 234 I HN 0.134 nan 8.210 nan 0.000 0.412 235 D N -1.730 118.636 120.400 -0.057 0.000 2.692 235 D HA -0.084 4.450 4.640 -0.175 0.000 0.199 235 D C 0.662 176.933 176.300 -0.048 0.000 0.840 235 D CA 0.578 54.554 54.000 -0.039 0.000 1.011 235 D CB 0.273 41.050 40.800 -0.038 0.000 4.543 235 D HN 0.311 nan 8.370 nan 0.000 0.494 236 S N 2.242 117.944 115.700 0.004 0.000 2.365 236 S HA -0.244 4.121 4.470 -0.175 0.000 0.225 236 S C 2.180 176.789 174.600 0.015 0.000 1.039 236 S CA 1.697 59.913 58.200 0.027 0.000 1.033 236 S CB -0.592 62.636 63.200 0.046 0.000 0.887 236 S HN 0.745 nan 8.310 nan 0.000 0.447 237 A N 3.469 126.301 122.820 0.019 0.000 1.845 237 A HA 0.048 4.263 4.320 -0.175 0.000 0.215 237 A C 0.551 178.070 177.584 -0.109 0.000 1.195 237 A CA 1.554 53.633 52.037 0.069 0.000 0.616 237 A CB -1.733 17.414 19.000 0.245 0.000 0.832 237 A HN 0.622 nan 8.150 nan 0.000 0.443 238 P HA -0.093 nan 4.420 nan 0.000 0.219 238 P C 1.572 178.602 177.300 -0.450 0.000 1.150 238 P CA 0.771 63.280 63.100 -0.984 0.000 0.814 238 P CB -0.136 30.568 31.700 -1.660 0.000 0.787 239 L N 0.434 121.509 121.223 -0.247 0.000 2.131 239 L HA -0.053 4.182 4.340 -0.175 0.000 0.210 239 L C 2.426 179.316 176.870 0.033 0.000 1.092 239 L CA 1.778 56.563 54.840 -0.091 0.000 0.759 239 L CB -1.559 40.507 42.059 0.011 0.000 0.903 239 L HN -0.094 nan 8.230 nan 0.000 0.435 240 A N -1.060 121.810 122.820 0.085 0.000 1.969 240 A HA -0.139 4.076 4.320 -0.175 0.000 0.218 240 A C 2.156 179.819 177.584 0.131 0.000 1.169 240 A CA 1.558 53.698 52.037 0.172 0.000 0.635 240 A CB -0.766 18.300 19.000 0.111 0.000 0.810 240 A HN 0.457 nan 8.150 nan 0.000 0.445 241 L N -0.294 120.964 121.223 0.057 0.000 2.072 241 L HA -0.009 4.225 4.340 -0.175 0.000 0.205 241 L C 2.139 179.027 176.870 0.030 0.000 1.079 241 L CA 1.583 56.465 54.840 0.070 0.000 0.752 241 L CB -0.626 41.480 42.059 0.078 0.000 0.906 241 L HN 0.361 nan 8.230 nan 0.000 0.436 242 L N -1.007 120.180 121.223 -0.061 0.000 2.131 242 L HA -0.247 3.988 4.340 -0.175 0.000 0.210 242 L C 2.441 179.358 176.870 0.077 0.000 1.092 242 L CA 1.358 56.148 54.840 -0.083 0.000 0.759 242 L CB -0.680 41.264 42.059 -0.191 0.000 0.903 242 L HN 0.413 nan 8.230 nan 0.000 0.435 243 H N -0.336 118.827 119.070 0.155 0.000 2.456 243 H HA -0.126 4.324 4.556 -0.175 0.000 0.296 243 H C 2.058 177.429 175.328 0.072 0.000 1.079 243 H CA 1.184 57.294 56.048 0.104 0.000 1.322 243 H CB 0.233 29.959 29.762 -0.061 0.000 1.388 243 H HN 0.230 nan 8.280 nan 0.000 0.538 244 K N -0.298 120.212 120.400 0.183 0.000 2.262 244 K HA 0.056 4.271 4.320 -0.175 0.000 0.200 244 K C 1.615 178.300 176.600 0.142 0.000 1.049 244 K CA 0.568 56.938 56.287 0.138 0.000 0.979 244 K CB 0.514 33.084 32.500 0.118 0.000 0.773 244 K HN 0.273 nan 8.250 nan 0.000 0.474 245 I N 0.879 121.522 120.570 0.121 0.000 2.429 245 I HA -0.119 3.946 4.170 -0.175 0.000 0.247 245 I C 0.972 177.129 176.117 0.067 0.000 1.099 245 I CA 0.706 62.066 61.300 0.101 0.000 1.422 245 I CB 0.159 38.187 38.000 0.048 0.000 1.112 245 I HN -0.008 nan 8.210 nan 0.000 0.430 246 L N 2.394 123.613 121.223 -0.007 0.000 2.727 246 L HA 0.180 4.415 4.340 -0.175 0.000 0.237 246 L C -0.513 176.594 176.870 0.394 0.000 1.370 246 L CA -0.291 54.447 54.840 -0.169 0.000 1.248 246 L CB -0.420 41.461 42.059 -0.296 0.000 1.556 246 L HN -0.040 nan 8.230 nan 0.000 0.420 247 V N 0.538 120.711 119.914 0.432 0.000 2.407 247 V HA 0.044 4.059 4.120 -0.175 0.000 0.278 247 V C 1.318 177.720 176.094 0.514 0.000 1.037 247 V CA -0.274 62.256 62.300 0.384 0.000 0.900 247 V CB 1.908 33.873 31.823 0.236 0.000 0.983 247 V HN 0.524 nan 8.190 nan 0.000 0.459 248 E N 4.415 124.854 120.200 0.399 0.000 2.085 248 E HA -0.200 4.045 4.350 -0.175 0.000 0.194 248 E C 1.168 177.862 176.600 0.157 0.000 0.994 248 E CA 1.016 57.596 56.400 0.301 0.000 0.801 248 E CB 0.080 29.903 29.700 0.206 0.000 0.743 248 E HN 0.728 nan 8.360 nan 0.000 0.453 249 N N 0.817 119.598 118.700 0.134 0.000 2.405 249 N HA 0.014 4.649 4.740 -0.175 0.000 0.260 249 N C -1.931 173.649 175.510 0.117 0.000 1.152 249 N CA -1.829 51.277 53.050 0.093 0.000 0.948 249 N CB 1.274 39.803 38.487 0.071 0.000 1.111 249 N HN -0.008 nan 8.380 nan 0.000 0.485 250 P HA -0.067 nan 4.420 nan 0.000 0.222 250 P C 0.682 178.043 177.300 0.103 0.000 1.147 250 P CA 0.902 64.075 63.100 0.122 0.000 0.790 250 P CB 0.338 32.104 31.700 0.110 0.000 0.780 251 S N -0.121 115.632 115.700 0.088 0.000 2.428 251 S HA 0.056 4.421 4.470 -0.175 0.000 0.230 251 S C 2.035 176.668 174.600 0.055 0.000 1.014 251 S CA 1.048 59.283 58.200 0.059 0.000 0.957 251 S CB -0.482 62.754 63.200 0.060 0.000 0.784 251 S HN 0.216 nan 8.310 nan 0.000 0.499 252 A N 1.021 123.884 122.820 0.071 0.000 2.147 252 A HA 0.230 4.445 4.320 -0.175 0.000 0.211 252 A C 1.102 178.739 177.584 0.089 0.000 1.160 252 A CA -0.189 51.889 52.037 0.068 0.000 0.781 252 A CB -0.107 18.930 19.000 0.063 0.000 0.842 252 A HN 0.338 nan 8.150 nan 0.000 0.475 253 R N 0.562 121.134 120.500 0.120 0.000 2.623 253 R HA 0.221 4.456 4.340 -0.175 0.000 0.271 253 R C -0.017 176.355 176.300 0.120 0.000 1.043 253 R CA -0.187 56.005 56.100 0.153 0.000 1.083 253 R CB 0.135 30.565 30.300 0.217 0.000 0.974 253 R HN 0.448 nan 8.270 nan 0.000 0.436 254 I N 3.389 124.032 120.570 0.122 0.000 2.872 254 I HA -0.072 3.992 4.170 -0.175 0.000 0.291 254 I C 0.420 176.598 176.117 0.102 0.000 1.216 254 I CA 0.656 62.017 61.300 0.101 0.000 1.424 254 I CB 0.761 38.825 38.000 0.106 0.000 1.351 254 I HN 0.832 nan 8.210 nan 0.000 0.592 255 T N 4.080 118.680 114.554 0.076 0.000 2.936 255 T HA 0.408 4.652 4.350 -0.175 0.000 0.282 255 T C 1.295 176.032 174.700 0.061 0.000 1.003 255 T CA -0.747 61.397 62.100 0.073 0.000 1.005 255 T CB 1.407 70.305 68.868 0.052 0.000 1.097 255 T HN 0.523 nan 8.240 nan 0.000 0.532 256 I N 0.597 121.203 120.570 0.061 0.000 2.226 256 I HA -0.023 4.042 4.170 -0.175 0.000 0.245 256 I C -0.733 175.370 176.117 -0.023 0.000 1.100 256 I CA 0.765 62.076 61.300 0.018 0.000 1.374 256 I CB -1.440 36.574 38.000 0.023 0.000 1.057 256 I HN 0.477 nan 8.210 nan 0.000 0.413 257 P HA -0.156 nan 4.420 nan 0.000 0.218 257 P C 0.984 178.270 177.300 -0.023 0.000 1.148 257 P CA 1.496 64.589 63.100 -0.011 0.000 0.822 257 P CB -0.041 31.667 31.700 0.013 0.000 0.784 258 D N -1.248 119.150 120.400 -0.004 0.000 2.194 258 D HA -0.027 4.507 4.640 -0.175 0.000 0.204 258 D C 1.994 178.288 176.300 -0.010 0.000 0.964 258 D CA 0.711 54.715 54.000 0.006 0.000 0.846 258 D CB -0.464 40.355 40.800 0.031 0.000 0.962 258 D HN 0.189 nan 8.370 nan 0.000 0.490 259 I N 1.254 121.805 120.570 -0.032 0.000 2.226 259 I HA -0.232 3.833 4.170 -0.175 0.000 0.245 259 I C 2.420 178.342 176.117 -0.324 0.000 1.100 259 I CA 0.953 62.217 61.300 -0.060 0.000 1.374 259 I CB -0.202 37.792 38.000 -0.009 0.000 1.057 259 I HN -0.046 nan 8.210 nan 0.000 0.413 260 K N 2.052 122.203 120.400 -0.415 0.000 2.360 260 K HA -0.179 4.036 4.320 -0.175 0.000 0.201 260 K C 1.393 177.917 176.600 -0.126 0.000 1.046 260 K CA 1.446 57.421 56.287 -0.520 0.000 0.945 260 K CB 0.047 32.395 32.500 -0.253 0.000 0.750 260 K HN 0.328 nan 8.250 nan 0.000 0.464 261 K N 0.994 121.368 120.400 -0.042 0.000 2.374 261 K HA 0.020 4.235 4.320 -0.175 0.000 0.196 261 K C -0.118 176.540 176.600 0.097 0.000 1.023 261 K CA -0.087 56.227 56.287 0.046 0.000 1.103 261 K CB 0.272 32.792 32.500 0.034 0.000 0.848 261 K HN 0.208 nan 8.250 nan 0.000 0.528 262 D N 0.790 121.265 120.400 0.126 0.000 2.399 262 D HA -0.036 4.499 4.640 -0.175 0.000 0.241 262 D C 1.201 177.646 176.300 0.242 0.000 1.133 262 D CA 0.013 54.131 54.000 0.197 0.000 0.890 262 D CB 0.995 41.950 40.800 0.257 0.000 1.201 262 D HN -0.049 nan 8.370 nan 0.000 0.432 263 R N 2.602 123.230 120.500 0.213 0.000 2.070 263 R HA -0.152 4.083 4.340 -0.175 0.000 0.233 263 R C 1.790 178.236 176.300 0.243 0.000 1.137 263 R CA 1.501 57.718 56.100 0.194 0.000 0.945 263 R CB -0.446 29.951 30.300 0.161 0.000 0.845 263 R HN 0.789 nan 8.270 nan 0.000 0.430 264 W N 0.410 121.783 121.300 0.121 0.000 2.358 264 W HA -0.258 4.297 4.660 -0.176 0.000 0.303 264 W C 1.863 178.475 176.519 0.156 0.000 1.208 264 W CA 1.737 59.142 57.345 0.101 0.000 1.274 264 W CB -0.708 28.787 29.460 0.057 0.000 1.138 264 W HN 0.199 nan 8.180 nan 0.000 0.515 265 Y N 1.436 121.828 120.300 0.153 0.000 2.181 265 Y HA -0.315 4.130 4.550 -0.176 0.000 0.284 265 Y C 1.911 177.832 175.900 0.034 0.000 1.179 265 Y CA 2.458 60.601 58.100 0.072 0.000 1.179 265 Y CB -0.540 38.081 38.460 0.268 0.000 0.973 265 Y HN -0.047 nan 8.280 nan 0.000 0.519 266 N N 0.327 119.110 118.700 0.138 0.000 2.270 266 N HA 0.001 4.636 4.740 -0.175 0.000 0.198 266 N C -0.237 175.247 175.510 -0.043 0.000 1.117 266 N CA 0.111 53.190 53.050 0.047 0.000 0.845 266 N CB 0.154 38.709 38.487 0.113 0.000 0.980 266 N HN 0.260 nan 8.380 nan 0.000 0.486 267 K N 2.365 122.691 120.400 -0.122 0.000 2.322 267 K HA 0.199 4.414 4.320 -0.175 0.000 0.283 267 K C -2.581 173.935 176.600 -0.139 0.000 1.042 267 K CA -1.441 54.780 56.287 -0.109 0.000 0.958 267 K CB 0.783 33.211 32.500 -0.121 0.000 0.984 267 K HN -0.172 nan 8.250 nan 0.000 0.473 268 P HA 0.093 nan 4.420 nan 0.000 0.282 268 P C -0.407 176.847 177.300 -0.076 0.000 1.274 268 P CA 0.021 63.076 63.100 -0.075 0.000 0.770 268 P CB 0.728 32.402 31.700 -0.044 0.000 0.867 269 L N 1.637 122.801 121.223 -0.097 0.000 2.885 269 L HA 0.296 4.530 4.340 -0.175 0.000 0.251 269 L C 0.827 177.656 176.870 -0.069 0.000 1.071 269 L CA 0.154 54.947 54.840 -0.078 0.000 0.956 269 L CB 0.278 42.271 42.059 -0.109 0.000 1.483 269 L HN 0.213 nan 8.230 nan 0.000 0.525 270 K N 1.420 121.769 120.400 -0.086 0.000 2.292 270 K HA 0.342 4.557 4.320 -0.175 0.000 0.257 270 K C -0.647 175.915 176.600 -0.063 0.000 0.940 270 K CA -0.658 55.582 56.287 -0.079 0.000 0.811 270 K CB 1.435 33.869 32.500 -0.110 0.000 1.120 270 K HN -0.241 nan 8.250 nan 0.000 0.428 271 K N 1.586 121.955 120.400 -0.052 0.000 2.295 271 K HA 0.138 4.353 4.320 -0.175 0.000 0.270 271 K C 0.538 177.110 176.600 -0.046 0.000 1.011 271 K CA -0.278 55.984 56.287 -0.042 0.000 0.953 271 K CB 1.048 33.528 32.500 -0.033 0.000 0.956 271 K HN 0.858 nan 8.250 nan 0.000 0.477 272 G N 0.525 109.302 108.800 -0.038 0.000 2.699 272 G HA2 0.244 4.099 3.960 -0.175 0.000 0.246 272 G HA3 0.244 4.099 3.960 -0.175 0.000 0.246 272 G C -0.327 174.553 174.900 -0.033 0.000 1.219 272 G CA -0.365 44.713 45.100 -0.037 0.000 0.866 272 G HN 0.663 nan 8.290 nan 0.000 0.572 273 A N 0.619 123.421 122.820 -0.030 0.000 2.545 273 A HA 0.277 4.492 4.320 -0.175 0.000 0.253 273 A C 0.759 178.333 177.584 -0.017 0.000 1.074 273 A CA 0.207 52.230 52.037 -0.024 0.000 0.760 273 A CB -0.152 18.838 19.000 -0.017 0.000 1.005 273 A HN 0.613 nan 8.150 nan 0.000 0.506 274 K N 2.375 122.766 120.400 -0.015 0.000 2.484 274 K HA 0.122 4.336 4.320 -0.175 0.000 0.280 274 K C 0.203 176.799 176.600 -0.007 0.000 1.013 274 K CA 0.614 56.895 56.287 -0.011 0.000 1.029 274 K CB 0.355 32.849 32.500 -0.010 0.000 0.902 274 K HN 0.595 nan 8.250 nan 0.000 0.481 275 R N 3.026 123.523 120.500 -0.006 0.000 2.637 275 R HA 0.343 4.577 4.340 -0.175 0.000 0.291 275 R C -2.296 174.003 176.300 -0.003 0.000 0.963 275 R CA -2.126 53.972 56.100 -0.004 0.000 0.901 275 R CB 0.970 31.268 30.300 -0.004 0.000 1.160 275 R HN 0.632 nan 8.270 nan 0.000 0.457 276 P HA -0.005 nan 4.420 nan 0.000 0.263 276 P C -0.722 176.578 177.300 -0.001 0.000 1.175 276 P CA 0.204 63.304 63.100 -0.000 0.000 0.761 276 P CB 0.499 32.200 31.700 0.001 0.000 0.794 277 R N 0.579 121.078 120.500 -0.001 0.000 2.680 277 R HA 0.753 4.988 4.340 -0.175 0.000 0.269 277 R C -1.425 174.874 176.300 -0.001 0.000 1.026 277 R CA -1.061 55.038 56.100 -0.002 0.000 0.889 277 R CB 1.088 31.386 30.300 -0.003 0.000 1.241 277 R HN 0.156 nan 8.270 nan 0.000 0.463 278 V N -0.024 119.890 119.914 -0.001 0.000 3.074 278 V HA 0.723 4.738 4.120 -0.175 0.000 0.314 278 V C -0.223 175.871 176.094 -0.001 0.000 1.117 278 V CA -0.748 61.551 62.300 -0.001 0.000 1.014 278 V CB 2.135 33.958 31.823 -0.000 0.000 1.057 278 V HN 1.042 nan 8.190 nan 0.000 0.438 279 T N -0.659 113.894 114.554 -0.001 0.000 2.942 279 T HA 0.841 5.086 4.350 -0.175 0.000 0.289 279 T C -0.184 174.516 174.700 -0.001 0.000 1.044 279 T CA -0.432 61.668 62.100 -0.001 0.000 1.023 279 T CB 1.773 70.640 68.868 -0.001 0.000 1.123 279 T HN 1.083 nan 8.240 nan 0.000 0.512 280 S N 0.000 115.700 115.700 -0.001 0.000 2.498 280 S HA 0.000 4.365 4.470 -0.175 0.000 0.327 280 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 280 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517