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 3g6y_1_A DATA FIRST_RESID 25 DATA SEQUENCE ASSRVIVHVD LDCFYAQVEM ISNPELKDKP LGVQQKYLVV TCNYEARKLG DATA SEQUENCE VKKLMNVRDA KEKCPQLVLV NGEDLTRYRE MSYKVTELLE EFSPVVERLG DATA SEQUENCE FDENFVDLTE MVEKRLQQLQ SDELSAVTVS GHVYNNQSIN LLDVLHIRLL DATA SEQUENCE VGSQIAAEMR EAMYNQLGLT GCAGVASNKL LAKLVSGVFK PNQQTVLLPE DATA SEQUENCE SCQHLIHSLN HIKEIPGIGY KTAKCLEALG INSVRDLQTF SPKILEKELG DATA SEQUENCE ISVAQRIQKL SFGEDNSPVI LSGPPQSFSE EDSFKKCSSE VEAKNKIEEL DATA SEQUENCE LASLLNRVCQ DGRKPHTVRL IIRRYSSEKH YGRESRQCPI PSHVIQXXXX DATA SEQUENCE XXXXVMTPMV DILMKLFRNM XXXXXXXXXT LLSVCFCNLK 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.587 177.584 0.005 0.000 1.274 25 A CA 0.000 52.041 52.037 0.006 0.000 0.836 25 A CB 0.000 19.003 19.000 0.005 0.000 0.831 26 S N -0.262 115.441 115.700 0.006 0.000 2.440 26 S HA 0.305 4.781 4.470 0.011 0.000 0.194 26 S C 1.121 175.725 174.600 0.008 0.000 0.952 26 S CA 1.094 59.297 58.200 0.005 0.000 0.898 26 S CB 0.023 63.226 63.200 0.004 0.000 0.875 26 S HN 0.914 nan 8.310 nan 0.000 0.581 27 S N 1.594 117.301 115.700 0.012 0.000 2.505 27 S HA 0.450 4.926 4.470 0.011 0.000 0.276 27 S C -0.417 174.195 174.600 0.020 0.000 1.274 27 S CA -0.434 57.777 58.200 0.017 0.000 1.053 27 S CB -0.006 63.208 63.200 0.022 0.000 0.919 27 S HN 0.394 nan 8.310 nan 0.000 0.490 28 R N 2.426 122.938 120.500 0.020 0.000 2.787 28 R HA 0.648 4.995 4.340 0.011 0.000 0.271 28 R C -1.292 175.025 176.300 0.029 0.000 0.993 28 R CA -0.898 55.215 56.100 0.022 0.000 0.993 28 R CB 1.662 31.971 30.300 0.015 0.000 1.155 28 R HN 0.386 nan 8.270 nan 0.000 0.486 29 V N 4.173 124.108 119.914 0.034 0.000 2.350 29 V HA 0.374 4.500 4.120 0.011 0.000 0.285 29 V C -0.418 175.705 176.094 0.047 0.000 1.014 29 V CA -0.677 61.646 62.300 0.040 0.000 0.831 29 V CB 1.419 33.265 31.823 0.039 0.000 1.000 29 V HN 0.523 nan 8.190 nan 0.000 0.433 30 I N 5.135 125.739 120.570 0.058 0.000 2.474 30 I HA 0.505 4.682 4.170 0.011 0.000 0.294 30 I C -0.137 176.041 176.117 0.101 0.000 1.005 30 I CA -0.743 60.609 61.300 0.087 0.000 1.113 30 I CB 1.903 39.962 38.000 0.098 0.000 1.289 30 I HN 0.345 nan 8.210 nan 0.000 0.436 31 V N 6.412 126.389 119.914 0.105 0.000 2.513 31 V HA 0.422 4.548 4.120 0.011 0.000 0.299 31 V C -0.632 175.538 176.094 0.127 0.000 1.035 31 V CA -0.404 61.945 62.300 0.082 0.000 0.889 31 V CB 1.796 33.618 31.823 -0.001 0.000 0.988 31 V HN 0.797 nan 8.190 nan 0.000 0.440 32 H N 5.608 124.646 119.070 -0.053 0.000 2.511 32 H HA 0.596 5.158 4.556 0.010 0.000 0.328 32 H C -1.546 173.649 175.328 -0.222 0.000 1.044 32 H CA -0.592 55.304 56.048 -0.252 0.000 1.212 32 H CB 1.893 31.490 29.762 -0.275 0.000 1.428 32 H HN 0.501 nan 8.280 nan 0.000 0.483 33 V N 5.535 125.081 119.914 -0.614 0.000 2.435 33 V HA 0.146 4.272 4.120 0.011 0.000 0.290 33 V C -0.088 175.603 176.094 -0.672 0.000 1.030 33 V CA -0.516 61.494 62.300 -0.483 0.000 0.881 33 V CB 1.568 33.203 31.823 -0.314 0.000 0.983 33 V HN 0.759 nan 8.190 nan 0.000 0.445 34 D N 4.264 124.390 120.400 -0.457 0.000 2.575 34 D HA 0.357 5.003 4.640 0.011 0.000 0.250 34 D C -0.860 175.330 176.300 -0.182 0.000 1.279 34 D CA -0.448 53.324 54.000 -0.381 0.000 0.925 34 D CB 1.669 42.303 40.800 -0.276 0.000 1.261 34 D HN 0.163 nan 8.370 nan 0.000 0.567 35 L N 2.614 123.740 121.223 -0.162 0.000 2.464 35 L HA 0.231 4.577 4.340 0.011 0.000 0.264 35 L C 0.605 177.513 176.870 0.064 0.000 1.199 35 L CA 0.101 54.920 54.840 -0.034 0.000 0.818 35 L CB 0.463 42.510 42.059 -0.019 0.000 1.102 35 L HN 0.339 nan 8.230 nan 0.000 0.473 36 D N 0.741 121.214 120.400 0.122 0.000 2.351 36 D HA 0.068 4.715 4.640 0.011 0.000 0.251 36 D C 0.794 177.250 176.300 0.260 0.000 1.137 36 D CA 0.076 54.200 54.000 0.208 0.000 0.879 36 D CB 0.382 41.274 40.800 0.153 0.000 1.181 36 D HN 0.829 nan 8.370 nan 0.000 0.448 37 C N 2.429 121.878 119.300 0.248 0.000 3.139 37 C HA -0.245 4.222 4.460 0.011 0.000 0.246 37 C C 1.792 176.860 174.990 0.130 0.000 1.420 37 C CA -0.865 58.225 59.018 0.119 0.000 2.166 37 C CB -3.004 24.785 27.740 0.081 0.000 1.420 37 C HN 0.666 nan 8.230 nan 0.000 0.484 38 F N 1.616 121.554 119.950 -0.020 0.000 2.045 38 F HA -0.165 4.368 4.527 0.009 0.000 0.297 38 F C 2.212 178.067 175.800 0.093 0.000 1.114 38 F CA 2.580 60.600 58.000 0.033 0.000 1.207 38 F CB -0.666 38.351 39.000 0.028 0.000 0.964 38 F HN 0.487 nan 8.300 nan 0.000 0.486 39 Y N 0.255 120.276 120.300 -0.464 0.000 2.224 39 Y HA -0.096 4.460 4.550 0.011 0.000 0.289 39 Y C 2.646 178.319 175.900 -0.379 0.000 1.146 39 Y CA 0.686 58.276 58.100 -0.849 0.000 1.182 39 Y CB -1.811 36.057 38.460 -0.987 0.000 0.983 39 Y HN 0.203 nan 8.280 nan 0.000 0.524 40 A N -0.309 122.485 122.820 -0.044 0.000 1.898 40 A HA -0.193 4.133 4.320 0.011 0.000 0.216 40 A C 2.257 179.853 177.584 0.020 0.000 1.181 40 A CA 1.342 53.382 52.037 0.005 0.000 0.620 40 A CB -0.678 18.325 19.000 0.006 0.000 0.819 40 A HN 0.452 nan 8.150 nan 0.000 0.442 41 Q N -0.361 119.452 119.800 0.021 0.000 2.061 41 Q HA -0.158 4.188 4.340 0.011 0.000 0.204 41 Q C 2.188 178.197 176.000 0.014 0.000 0.984 41 Q CA 2.010 57.843 55.803 0.050 0.000 0.846 41 Q CB -0.339 28.467 28.738 0.113 0.000 0.902 41 Q HN 0.509 nan 8.270 nan 0.000 0.421 42 V N 1.352 121.221 119.914 -0.074 0.000 2.332 42 V HA -0.243 3.884 4.120 0.011 0.000 0.248 42 V C 2.111 178.226 176.094 0.035 0.000 1.055 42 V CA 1.769 64.049 62.300 -0.033 0.000 1.038 42 V CB -0.519 31.282 31.823 -0.038 0.000 0.651 42 V HN 0.324 nan 8.190 nan 0.000 0.450 43 E N -0.432 119.808 120.200 0.067 0.000 2.106 43 E HA -0.141 4.215 4.350 0.011 0.000 0.192 43 E C 2.164 178.789 176.600 0.041 0.000 0.984 43 E CA 1.194 57.633 56.400 0.065 0.000 0.806 43 E CB -0.294 29.456 29.700 0.084 0.000 0.750 43 E HN 0.575 nan 8.360 nan 0.000 0.458 44 M N 0.068 119.693 119.600 0.042 0.000 2.175 44 M HA -0.097 4.390 4.480 0.011 0.000 0.264 44 M C 2.339 178.662 176.300 0.038 0.000 1.063 44 M CA 1.111 56.437 55.300 0.043 0.000 1.119 44 M CB -0.268 32.365 32.600 0.055 0.000 1.377 44 M HN 0.035 nan 8.290 nan 0.000 0.415 45 I N -0.539 120.053 120.570 0.037 0.000 2.208 45 I HA -0.287 3.889 4.170 0.011 0.000 0.245 45 I C 2.420 178.547 176.117 0.015 0.000 1.097 45 I CA 1.174 62.490 61.300 0.027 0.000 1.363 45 I CB -0.329 37.687 38.000 0.026 0.000 1.051 45 I HN 0.212 nan 8.210 nan 0.000 0.413 46 S N 0.119 115.827 115.700 0.012 0.000 2.355 46 S HA -0.098 4.379 4.470 0.011 0.000 0.222 46 S C 1.171 175.774 174.600 0.005 0.000 1.031 46 S CA 1.021 59.221 58.200 0.002 0.000 0.993 46 S CB -0.213 62.983 63.200 -0.007 0.000 0.859 46 S HN 0.353 nan 8.310 nan 0.000 0.453 47 N N 0.912 119.619 118.700 0.012 0.000 2.800 47 N HA 0.315 5.062 4.740 0.011 0.000 0.240 47 N C -2.592 172.929 175.510 0.018 0.000 1.096 47 N CA -2.247 50.811 53.050 0.012 0.000 0.877 47 N CB 1.245 39.739 38.487 0.012 0.000 1.138 47 N HN -0.113 nan 8.380 nan 0.000 0.509 48 P HA -0.148 nan 4.420 nan 0.000 0.218 48 P C 0.621 177.934 177.300 0.023 0.000 1.146 48 P CA 1.302 64.415 63.100 0.022 0.000 0.820 48 P CB 0.431 32.142 31.700 0.018 0.000 0.778 49 E N -0.873 119.338 120.200 0.019 0.000 2.265 49 E HA -0.133 4.223 4.350 0.011 0.000 0.196 49 E C 1.638 178.251 176.600 0.021 0.000 0.996 49 E CA 0.675 57.086 56.400 0.018 0.000 0.832 49 E CB -0.540 29.169 29.700 0.014 0.000 0.756 49 E HN 0.314 nan 8.360 nan 0.000 0.491 50 L N 0.690 121.927 121.223 0.023 0.000 2.465 50 L HA -0.032 4.314 4.340 0.011 0.000 0.224 50 L C 1.184 178.074 176.870 0.032 0.000 1.145 50 L CA 0.399 55.255 54.840 0.027 0.000 0.834 50 L CB -0.298 41.778 42.059 0.028 0.000 0.944 50 L HN -0.056 nan 8.230 nan 0.000 0.451 51 K N 1.177 121.598 120.400 0.035 0.000 2.440 51 K HA -0.069 4.257 4.320 0.011 0.000 0.270 51 K C 0.782 177.404 176.600 0.037 0.000 0.980 51 K CA 0.973 57.284 56.287 0.041 0.000 0.953 51 K CB 0.501 33.026 32.500 0.043 0.000 0.925 51 K HN 0.299 nan 8.250 nan 0.000 0.497 52 D N -0.906 119.519 120.400 0.042 0.000 2.979 52 D HA -0.257 4.390 4.640 0.011 0.000 0.208 52 D C -0.626 175.693 176.300 0.032 0.000 1.122 52 D CA 1.594 55.617 54.000 0.037 0.000 0.992 52 D CB -0.797 40.022 40.800 0.032 0.000 1.117 52 D HN 0.382 nan 8.370 nan 0.000 0.397 53 K N 1.053 121.471 120.400 0.030 0.000 2.205 53 K HA 0.370 4.696 4.320 0.011 0.000 0.279 53 K C -2.426 174.190 176.600 0.026 0.000 1.027 53 K CA -1.935 54.367 56.287 0.025 0.000 0.932 53 K CB 0.970 33.483 32.500 0.022 0.000 1.032 53 K HN 0.039 nan 8.250 nan 0.000 0.466 54 P HA -0.012 nan 4.420 nan 0.000 0.266 54 P C -1.173 176.133 177.300 0.010 0.000 1.215 54 P CA -0.140 62.968 63.100 0.014 0.000 0.763 54 P CB 0.520 32.225 31.700 0.009 0.000 0.806 55 L N 3.886 125.113 121.223 0.007 0.000 2.410 55 L HA 0.810 5.156 4.340 0.011 0.000 0.270 55 L C -0.364 176.503 176.870 -0.006 0.000 0.983 55 L CA -0.307 54.537 54.840 0.007 0.000 0.822 55 L CB 2.169 44.240 42.059 0.019 0.000 1.285 55 L HN 0.469 nan 8.230 nan 0.000 0.409 56 G N 3.529 112.327 108.800 -0.003 0.000 2.495 56 G HA2 0.616 4.583 3.960 0.011 0.000 0.318 56 G HA3 0.616 4.583 3.960 0.011 0.000 0.318 56 G C -1.712 173.192 174.900 0.006 0.000 1.257 56 G CA -0.566 44.527 45.100 -0.012 0.000 0.962 56 G HN 0.468 nan 8.290 nan 0.000 0.483 57 V N 1.658 121.576 119.914 0.007 0.000 2.370 57 V HA 0.403 4.529 4.120 0.011 0.000 0.283 57 V C 0.164 176.276 176.094 0.030 0.000 1.023 57 V CA -0.584 61.743 62.300 0.045 0.000 0.857 57 V CB 1.207 33.080 31.823 0.082 0.000 0.985 57 V HN 0.817 nan 8.190 nan 0.000 0.443 58 Q N 3.809 123.629 119.800 0.034 0.000 2.245 58 Q HA 0.557 4.903 4.340 0.011 0.000 0.256 58 Q C -1.042 174.968 176.000 0.017 0.000 0.942 58 Q CA -0.592 55.215 55.803 0.007 0.000 0.896 58 Q CB 1.640 30.384 28.738 0.011 0.000 1.272 58 Q HN 0.739 nan 8.270 nan 0.000 0.442 59 Q N 3.366 123.146 119.800 -0.033 0.000 2.294 59 Q HA 0.268 4.614 4.340 0.011 0.000 0.264 59 Q C -0.709 175.229 176.000 -0.104 0.000 0.992 59 Q CA -0.803 54.979 55.803 -0.035 0.000 0.747 59 Q CB 1.605 30.325 28.738 -0.030 0.000 1.262 59 Q HN 0.641 nan 8.270 nan 0.000 0.452 60 K N -0.092 120.289 120.400 -0.032 0.000 1.791 60 K HA -0.298 4.029 4.320 0.011 0.000 0.140 60 K C 0.869 177.472 176.600 0.005 0.000 1.312 60 K CA 2.433 58.724 56.287 0.007 0.000 0.382 60 K CB -1.577 30.935 32.500 0.020 0.000 0.635 60 K HN 0.924 nan 8.250 nan 0.000 0.838 61 Y N 0.627 120.935 120.300 0.014 0.000 2.466 61 Y HA 0.545 5.101 4.550 0.011 0.000 0.272 61 Y C 0.949 176.849 175.900 0.000 0.000 1.169 61 Y CA -0.391 57.713 58.100 0.007 0.000 1.285 61 Y CB 0.322 38.782 38.460 0.002 0.000 1.078 61 Y HN 0.215 nan 8.280 nan 0.000 0.523 62 L N 1.754 122.670 121.223 -0.511 0.000 2.317 62 L HA 0.499 4.845 4.340 0.011 0.000 0.281 62 L C -0.827 175.942 176.870 -0.169 0.000 1.024 62 L CA -1.215 53.395 54.840 -0.384 0.000 0.810 62 L CB 2.104 43.830 42.059 -0.557 0.000 1.240 62 L HN -0.089 nan 8.230 nan 0.000 0.427 63 V N 5.848 125.701 119.914 -0.101 0.000 2.304 63 V HA 0.044 4.171 4.120 0.011 0.000 0.262 63 V C 0.950 176.988 176.094 -0.092 0.000 1.061 63 V CA -0.033 62.224 62.300 -0.070 0.000 0.872 63 V CB 1.202 32.996 31.823 -0.047 0.000 1.077 63 V HN 0.715 nan 8.190 nan 0.000 0.480 64 V N 4.026 123.884 119.914 -0.092 0.000 2.453 64 V HA 0.009 4.135 4.120 0.011 0.000 0.247 64 V C 1.027 177.030 176.094 -0.152 0.000 1.048 64 V CA 2.402 64.627 62.300 -0.125 0.000 1.049 64 V CB 0.780 32.542 31.823 -0.101 0.000 0.672 64 V HN 0.875 nan 8.190 nan 0.000 0.457 65 T N -1.390 113.084 114.554 -0.133 0.000 2.787 65 T HA 0.586 4.942 4.350 0.011 0.000 0.297 65 T C -1.442 173.193 174.700 -0.109 0.000 1.221 65 T CA -0.009 62.001 62.100 -0.151 0.000 1.006 65 T CB 1.325 70.067 68.868 -0.209 0.000 1.328 65 T HN 0.666 nan 8.240 nan 0.000 0.509 66 C N 2.405 121.627 119.300 -0.130 0.000 3.239 66 C HA 0.849 5.316 4.460 0.011 0.000 0.317 66 C C -0.066 174.843 174.990 -0.135 0.000 1.310 66 C CA -1.348 57.608 59.018 -0.104 0.000 1.371 66 C CB 0.411 28.090 27.740 -0.101 0.000 1.714 66 C HN 1.057 nan 8.230 nan 0.000 0.473 67 N N 0.088 118.749 118.700 -0.066 0.000 2.294 67 N HA 0.149 4.895 4.740 0.011 0.000 0.248 67 N C 0.167 175.635 175.510 -0.070 0.000 1.300 67 N CA -0.154 52.888 53.050 -0.014 0.000 0.925 67 N CB 0.121 38.646 38.487 0.063 0.000 1.188 67 N HN 0.788 nan 8.380 nan 0.000 0.512 68 Y N -1.675 118.631 120.300 0.010 0.000 2.439 68 Y HA -0.042 4.517 4.550 0.014 0.000 0.292 68 Y C 2.229 178.134 175.900 0.007 0.000 1.130 68 Y CA 0.977 59.082 58.100 0.008 0.000 1.254 68 Y CB -0.040 38.427 38.460 0.012 0.000 1.000 68 Y HN 0.636 nan 8.280 nan 0.000 0.554 69 E N 0.421 120.691 120.200 0.116 0.000 2.077 69 E HA -0.201 4.156 4.350 0.011 0.000 0.193 69 E C 2.304 178.919 176.600 0.026 0.000 0.989 69 E CA 1.347 57.786 56.400 0.065 0.000 0.800 69 E CB -0.302 29.431 29.700 0.055 0.000 0.746 69 E HN 0.360 nan 8.360 nan 0.000 0.452 70 A N 0.408 123.227 122.820 -0.002 0.000 1.930 70 A HA -0.163 4.163 4.320 0.011 0.000 0.217 70 A C 2.118 179.673 177.584 -0.048 0.000 1.175 70 A CA 1.555 53.576 52.037 -0.028 0.000 0.627 70 A CB -0.401 18.573 19.000 -0.043 0.000 0.815 70 A HN 0.158 nan 8.150 nan 0.000 0.443 71 R N -0.196 120.253 120.500 -0.085 0.000 2.115 71 R HA -0.065 4.281 4.340 0.011 0.000 0.230 71 R C 1.988 178.272 176.300 -0.026 0.000 1.111 71 R CA 1.428 57.471 56.100 -0.094 0.000 0.976 71 R CB -0.213 29.971 30.300 -0.195 0.000 0.870 71 R HN 0.492 nan 8.270 nan 0.000 0.445 72 K N 0.219 120.625 120.400 0.010 0.000 2.211 72 K HA -0.096 4.230 4.320 0.011 0.000 0.203 72 K C 1.066 177.672 176.600 0.010 0.000 1.050 72 K CA 0.880 57.182 56.287 0.025 0.000 0.945 72 K CB 0.068 32.593 32.500 0.042 0.000 0.732 72 K HN 0.041 nan 8.250 nan 0.000 0.451 73 L N -0.439 120.785 121.223 0.002 0.000 2.629 73 L HA 0.155 4.501 4.340 0.011 0.000 0.230 73 L C 1.183 178.048 176.870 -0.009 0.000 1.151 73 L CA 0.682 55.521 54.840 -0.002 0.000 0.924 73 L CB 0.352 42.411 42.059 -0.001 0.000 1.137 73 L HN 0.398 nan 8.230 nan 0.000 0.457 74 G N -1.586 107.205 108.800 -0.015 0.000 2.234 74 G HA2 -0.247 3.719 3.960 0.011 0.000 0.235 74 G HA3 -0.247 3.719 3.960 0.011 0.000 0.235 74 G C 0.355 175.237 174.900 -0.031 0.000 0.997 74 G CA -0.027 45.061 45.100 -0.020 0.000 0.623 74 G HN 0.066 nan 8.290 nan 0.000 0.514 75 V N 2.738 122.629 119.914 -0.038 0.000 2.529 75 V HA 0.408 4.534 4.120 0.011 0.000 0.292 75 V C 0.562 176.614 176.094 -0.070 0.000 1.028 75 V CA 0.063 62.334 62.300 -0.049 0.000 1.074 75 V CB 1.280 33.073 31.823 -0.050 0.000 0.958 75 V HN 0.260 nan 8.190 nan 0.000 0.481 76 K N 3.637 123.997 120.400 -0.066 0.000 2.166 76 K HA 0.485 4.811 4.320 0.011 0.000 0.245 76 K C -0.162 176.382 176.600 -0.092 0.000 0.967 76 K CA -0.981 55.257 56.287 -0.080 0.000 0.863 76 K CB 1.551 34.013 32.500 -0.063 0.000 1.107 76 K HN 0.518 nan 8.250 nan 0.000 0.436 77 K N 1.697 122.032 120.400 -0.109 0.000 2.448 77 K HA 0.051 4.378 4.320 0.011 0.000 0.278 77 K C 0.211 176.752 176.600 -0.099 0.000 1.009 77 K CA 0.163 56.379 56.287 -0.117 0.000 0.995 77 K CB 0.051 32.475 32.500 -0.127 0.000 0.917 77 K HN 0.500 nan 8.250 nan 0.000 0.481 78 L N 0.778 121.938 121.223 -0.105 0.000 3.634 78 L HA -0.250 4.097 4.340 0.011 0.000 0.423 78 L C -0.051 176.781 176.870 -0.063 0.000 1.253 78 L CA 0.209 54.993 54.840 -0.094 0.000 0.885 78 L CB -1.688 40.315 42.059 -0.094 0.000 1.789 78 L HN 0.749 nan 8.230 nan 0.000 0.904 79 M N 2.047 121.614 119.600 -0.055 0.000 2.264 79 M HA 0.363 4.849 4.480 0.011 0.000 0.352 79 M C 0.761 177.061 176.300 -0.001 0.000 1.173 79 M CA -0.236 55.049 55.300 -0.025 0.000 1.075 79 M CB 0.833 33.415 32.600 -0.030 0.000 1.621 79 M HN 0.299 nan 8.290 nan 0.000 0.457 80 N N 3.228 121.959 118.700 0.053 0.000 2.453 80 N HA 0.018 4.764 4.740 0.011 0.000 0.253 80 N C 0.680 176.231 175.510 0.068 0.000 1.252 80 N CA -0.504 52.616 53.050 0.117 0.000 0.917 80 N CB 0.797 39.427 38.487 0.238 0.000 1.117 80 N HN 0.497 nan 8.380 nan 0.000 0.442 81 V N 1.853 121.814 119.914 0.078 0.000 2.324 81 V HA -0.291 3.835 4.120 0.011 0.000 0.250 81 V C 2.601 178.718 176.094 0.039 0.000 1.060 81 V CA 1.828 64.156 62.300 0.047 0.000 1.042 81 V CB -0.684 31.172 31.823 0.056 0.000 0.650 81 V HN 0.673 nan 8.190 nan 0.000 0.450 82 R N -0.009 120.520 120.500 0.049 0.000 2.096 82 R HA -0.173 4.174 4.340 0.011 0.000 0.229 82 R C 2.133 178.444 176.300 0.018 0.000 1.134 82 R CA 1.967 58.085 56.100 0.029 0.000 0.917 82 R CB -0.735 29.580 30.300 0.026 0.000 0.832 82 R HN 0.468 nan 8.270 nan 0.000 0.430 83 D N 0.432 120.842 120.400 0.017 0.000 2.191 83 D HA -0.231 4.416 4.640 0.011 0.000 0.195 83 D C 1.676 177.978 176.300 0.003 0.000 1.003 83 D CA 1.856 55.860 54.000 0.008 0.000 0.867 83 D CB -0.297 40.507 40.800 0.007 0.000 0.926 83 D HN 0.388 nan 8.370 nan 0.000 0.450 84 A N 0.249 123.072 122.820 0.005 0.000 1.898 84 A HA -0.089 4.237 4.320 0.011 0.000 0.214 84 A C 2.033 179.616 177.584 -0.001 0.000 1.183 84 A CA 1.043 53.078 52.037 -0.003 0.000 0.622 84 A CB -0.159 18.838 19.000 -0.006 0.000 0.824 84 A HN 0.102 nan 8.150 nan 0.000 0.444 85 K N -0.124 120.279 120.400 0.005 0.000 2.296 85 K HA -0.087 4.239 4.320 0.011 0.000 0.200 85 K C 1.653 178.256 176.600 0.004 0.000 1.048 85 K CA 1.256 57.547 56.287 0.005 0.000 0.966 85 K CB 0.027 32.533 32.500 0.010 0.000 0.754 85 K HN 0.827 nan 8.250 nan 0.000 0.466 86 E N 0.153 120.355 120.200 0.004 0.000 2.489 86 E HA -0.074 4.282 4.350 0.011 0.000 0.193 86 E C 1.603 178.202 176.600 -0.001 0.000 1.057 86 E CA 0.532 56.934 56.400 0.002 0.000 0.866 86 E CB 0.325 30.026 29.700 0.002 0.000 0.916 86 E HN -0.021 nan 8.360 nan 0.000 0.500 87 K N 0.048 120.447 120.400 -0.002 0.000 2.242 87 K HA 0.136 4.462 4.320 0.011 0.000 0.200 87 K C -0.388 176.210 176.600 -0.004 0.000 1.050 87 K CA 0.571 56.855 56.287 -0.005 0.000 0.981 87 K CB 0.821 33.315 32.500 -0.009 0.000 0.795 87 K HN 0.212 nan 8.250 nan 0.000 0.477 88 C N 1.263 120.561 119.300 -0.003 0.000 3.078 88 C HA 0.479 4.945 4.460 0.011 0.000 0.320 88 C C -2.283 172.707 174.990 0.001 0.000 1.039 88 C CA -1.980 57.037 59.018 -0.002 0.000 1.386 88 C CB 0.823 28.560 27.740 -0.005 0.000 1.836 88 C HN 0.250 nan 8.230 nan 0.000 0.514 89 P HA -0.129 nan 4.420 nan 0.000 0.218 89 P C 1.011 178.314 177.300 0.005 0.000 1.149 89 P CA 1.432 64.534 63.100 0.004 0.000 0.817 89 P CB 0.071 31.773 31.700 0.004 0.000 0.785 90 Q N -0.905 118.898 119.800 0.005 0.000 2.322 90 Q HA 0.139 4.486 4.340 0.011 0.000 0.203 90 Q C 0.255 176.259 176.000 0.007 0.000 0.923 90 Q CA -0.215 55.592 55.803 0.007 0.000 0.949 90 Q CB -0.581 28.161 28.738 0.007 0.000 1.039 90 Q HN 0.119 nan 8.270 nan 0.000 0.496 91 L N 1.873 123.099 121.223 0.005 0.000 2.500 91 L HA 0.064 4.410 4.340 0.011 0.000 0.272 91 L C -0.556 176.319 176.870 0.007 0.000 1.149 91 L CA -0.054 54.788 54.840 0.004 0.000 0.897 91 L CB 0.644 42.703 42.059 0.000 0.000 1.178 91 L HN 0.011 nan 8.230 nan 0.000 0.473 92 V N 7.312 127.231 119.914 0.009 0.000 2.479 92 V HA 0.097 4.223 4.120 0.011 0.000 0.281 92 V C 0.520 176.621 176.094 0.012 0.000 1.031 92 V CA -0.146 62.161 62.300 0.012 0.000 1.038 92 V CB 0.343 32.175 31.823 0.015 0.000 0.981 92 V HN 0.563 nan 8.190 nan 0.000 0.478 93 L N 6.424 127.655 121.223 0.014 0.000 2.296 93 L HA 0.697 5.043 4.340 0.011 0.000 0.286 93 L C -0.215 176.668 176.870 0.023 0.000 1.023 93 L CA -0.665 54.185 54.840 0.017 0.000 0.812 93 L CB 1.854 43.922 42.059 0.016 0.000 1.223 93 L HN 0.629 nan 8.230 nan 0.000 0.421 94 V N -0.047 119.886 119.914 0.031 0.000 2.715 94 V HA 0.479 4.606 4.120 0.011 0.000 0.310 94 V C -0.275 175.849 176.094 0.050 0.000 1.054 94 V CA -0.838 61.485 62.300 0.038 0.000 0.928 94 V CB 1.853 33.702 31.823 0.043 0.000 1.007 94 V HN 0.798 nan 8.190 nan 0.000 0.437 95 N N 2.407 121.133 118.700 0.044 0.000 2.470 95 N HA 0.298 5.045 4.740 0.011 0.000 0.268 95 N C 0.604 176.160 175.510 0.078 0.000 1.136 95 N CA 0.631 53.710 53.050 0.049 0.000 0.961 95 N CB 1.714 40.221 38.487 0.032 0.000 1.067 95 N HN 1.154 nan 8.380 nan 0.000 0.468 96 G N 2.793 111.661 108.800 0.113 0.000 3.899 96 G HA2 0.073 4.039 3.960 0.011 0.000 0.293 96 G HA3 0.073 4.039 3.960 0.011 0.000 0.293 96 G C 0.812 175.812 174.900 0.167 0.000 1.054 96 G CA -0.232 44.992 45.100 0.207 0.000 0.846 96 G HN 0.647 nan 8.290 nan 0.000 0.525 97 E N 0.144 120.394 120.200 0.084 0.000 2.152 97 E HA -0.058 4.299 4.350 0.011 0.000 0.192 97 E C 0.322 176.953 176.600 0.053 0.000 0.983 97 E CA 0.387 56.829 56.400 0.070 0.000 0.818 97 E CB 0.282 30.013 29.700 0.053 0.000 0.758 97 E HN 0.280 nan 8.360 nan 0.000 0.467 98 D N 0.332 120.731 120.400 -0.002 0.000 2.347 98 D HA 0.051 4.697 4.640 0.011 0.000 0.235 98 D C 0.475 176.688 176.300 -0.146 0.000 1.149 98 D CA -0.071 53.903 54.000 -0.044 0.000 0.850 98 D CB 0.999 41.757 40.800 -0.070 0.000 1.061 98 D HN 0.043 nan 8.370 nan 0.000 0.487 99 L N 3.080 124.282 121.223 -0.035 0.000 2.591 99 L HA -0.013 4.333 4.340 0.011 0.000 0.228 99 L C 2.000 178.828 176.870 -0.070 0.000 1.133 99 L CA 0.063 54.910 54.840 0.012 0.000 0.880 99 L CB -0.235 42.008 42.059 0.308 0.000 1.033 99 L HN 0.380 nan 8.230 nan 0.000 0.450 100 T N 0.297 114.786 114.554 -0.109 0.000 2.597 100 T HA -0.262 4.094 4.350 0.011 0.000 0.267 100 T C 2.004 176.633 174.700 -0.117 0.000 1.053 100 T CA 1.676 63.735 62.100 -0.068 0.000 1.165 100 T CB -0.185 68.642 68.868 -0.068 0.000 0.863 100 T HN 0.399 nan 8.240 nan 0.000 0.427 101 R N -0.099 120.232 120.500 -0.283 0.000 2.115 101 R HA -0.032 4.315 4.340 0.011 0.000 0.230 101 R C 2.409 178.619 176.300 -0.150 0.000 1.111 101 R CA 1.340 57.295 56.100 -0.242 0.000 0.976 101 R CB -0.501 29.604 30.300 -0.327 0.000 0.870 101 R HN 0.581 nan 8.270 nan 0.000 0.445 102 Y N 0.380 120.636 120.300 -0.072 0.000 2.200 102 Y HA -0.136 4.420 4.550 0.012 0.000 0.290 102 Y C 2.763 178.765 175.900 0.169 0.000 1.137 102 Y CA 0.634 58.729 58.100 -0.008 0.000 1.163 102 Y CB -0.209 38.180 38.460 -0.118 0.000 0.988 102 Y HN -0.001 nan 8.280 nan 0.000 0.518 103 R N 1.106 121.706 120.500 0.167 0.000 2.073 103 R HA -0.192 4.154 4.340 0.011 0.000 0.234 103 R C 1.844 178.145 176.300 0.002 0.000 1.134 103 R CA 1.930 57.913 56.100 -0.195 0.000 0.952 103 R CB -0.182 30.092 30.300 -0.044 0.000 0.850 103 R HN 0.424 nan 8.270 nan 0.000 0.433 104 E N 0.050 120.292 120.200 0.069 0.000 2.058 104 E HA -0.255 4.102 4.350 0.011 0.000 0.194 104 E C 1.917 178.595 176.600 0.129 0.000 0.997 104 E CA 1.732 58.190 56.400 0.097 0.000 0.801 104 E CB -0.153 29.575 29.700 0.047 0.000 0.746 104 E HN 0.214 nan 8.360 nan 0.000 0.450 105 M N 0.535 120.232 119.600 0.162 0.000 2.159 105 M HA -0.137 4.349 4.480 0.011 0.000 0.263 105 M C 2.264 178.694 176.300 0.216 0.000 1.063 105 M CA 1.327 56.760 55.300 0.221 0.000 1.110 105 M CB -0.230 32.559 32.600 0.315 0.000 1.374 105 M HN -0.033 nan 8.290 nan 0.000 0.411 106 S N -1.007 114.806 115.700 0.188 0.000 2.370 106 S HA -0.184 4.292 4.470 0.011 0.000 0.226 106 S C 1.884 176.304 174.600 -0.301 0.000 1.033 106 S CA 1.431 59.532 58.200 -0.164 0.000 1.011 106 S CB -0.469 62.481 63.200 -0.417 0.000 0.852 106 S HN 0.649 nan 8.310 nan 0.000 0.457 107 Y N 1.494 121.741 120.300 -0.088 0.000 2.314 107 Y HA 0.099 4.656 4.550 0.012 0.000 0.293 107 Y C 2.431 178.320 175.900 -0.017 0.000 1.129 107 Y CA 1.126 59.189 58.100 -0.061 0.000 1.201 107 Y CB -0.067 38.357 38.460 -0.060 0.000 0.999 107 Y HN 0.225 nan 8.280 nan 0.000 0.541 108 K N -0.457 120.016 120.400 0.122 0.000 2.063 108 K HA -0.169 4.158 4.320 0.011 0.000 0.208 108 K C 1.990 178.624 176.600 0.057 0.000 1.048 108 K CA 1.592 57.933 56.287 0.089 0.000 0.928 108 K CB -0.503 32.048 32.500 0.085 0.000 0.713 108 K HN 0.129 nan 8.250 nan 0.000 0.442 109 V N 1.239 121.164 119.914 0.018 0.000 2.295 109 V HA -0.247 3.880 4.120 0.011 0.000 0.246 109 V C 2.174 178.250 176.094 -0.029 0.000 1.049 109 V CA 2.127 64.416 62.300 -0.018 0.000 1.024 109 V CB -0.592 31.179 31.823 -0.088 0.000 0.648 109 V HN 0.405 nan 8.190 nan 0.000 0.447 110 T N -0.462 114.052 114.554 -0.065 0.000 2.746 110 T HA -0.220 4.136 4.350 0.011 0.000 0.267 110 T C 1.791 176.517 174.700 0.043 0.000 1.039 110 T CA 1.752 63.830 62.100 -0.037 0.000 1.142 110 T CB -0.257 68.561 68.868 -0.083 0.000 0.866 110 T HN 0.587 nan 8.240 nan 0.000 0.444 111 E N 0.664 120.908 120.200 0.075 0.000 2.110 111 E HA -0.050 4.306 4.350 0.011 0.000 0.193 111 E C 2.228 178.883 176.600 0.092 0.000 0.988 111 E CA 0.691 57.144 56.400 0.089 0.000 0.804 111 E CB -0.265 29.490 29.700 0.091 0.000 0.745 111 E HN 0.398 nan 8.360 nan 0.000 0.458 112 L N 0.920 122.200 121.223 0.095 0.000 2.046 112 L HA -0.179 4.167 4.340 0.011 0.000 0.208 112 L C 2.136 179.145 176.870 0.233 0.000 1.077 112 L CA 1.119 56.042 54.840 0.138 0.000 0.747 112 L CB -0.068 42.069 42.059 0.130 0.000 0.896 112 L HN 0.158 nan 8.230 nan 0.000 0.432 113 L N -0.259 121.060 121.223 0.161 0.000 2.093 113 L HA -0.190 4.156 4.340 0.011 0.000 0.208 113 L C 2.440 179.439 176.870 0.215 0.000 1.085 113 L CA 1.231 56.172 54.840 0.169 0.000 0.755 113 L CB -0.553 41.516 42.059 0.017 0.000 0.904 113 L HN 0.317 nan 8.230 nan 0.000 0.435 114 E N -0.070 120.216 120.200 0.144 0.000 2.204 114 E HA -0.259 4.097 4.350 0.011 0.000 0.195 114 E C 1.983 178.653 176.600 0.117 0.000 0.990 114 E CA 0.853 57.324 56.400 0.118 0.000 0.821 114 E CB 0.038 29.791 29.700 0.087 0.000 0.750 114 E HN 0.461 nan 8.360 nan 0.000 0.477 115 E N -0.060 120.212 120.200 0.121 0.000 2.208 115 E HA -0.153 4.204 4.350 0.011 0.000 0.193 115 E C 1.394 177.979 176.600 -0.025 0.000 0.988 115 E CA 0.545 56.962 56.400 0.027 0.000 0.828 115 E CB 0.065 29.753 29.700 -0.020 0.000 0.763 115 E HN 0.176 nan 8.360 nan 0.000 0.478 116 F N 0.665 120.625 119.950 0.016 0.000 2.060 116 F HA -0.016 4.519 4.527 0.012 0.000 0.295 116 F C 1.436 177.247 175.800 0.019 0.000 1.120 116 F CA 1.035 59.045 58.000 0.016 0.000 1.205 116 F CB 0.102 39.111 39.000 0.016 0.000 0.986 116 F HN -0.122 nan 8.300 nan 0.000 0.470 117 S N -0.436 115.398 115.700 0.223 0.000 2.546 117 S HA 0.347 4.823 4.470 0.011 0.000 0.272 117 S C -2.282 172.380 174.600 0.102 0.000 1.140 117 S CA -1.332 56.945 58.200 0.128 0.000 0.920 117 S CB 1.805 65.074 63.200 0.115 0.000 1.083 117 S HN -0.178 nan 8.310 nan 0.000 0.476 118 P HA 0.064 nan 4.420 nan 0.000 0.229 118 P C 0.178 177.517 177.300 0.064 0.000 1.160 118 P CA 0.480 63.618 63.100 0.065 0.000 0.777 118 P CB -0.089 31.640 31.700 0.048 0.000 0.814 119 V N 1.941 121.894 119.914 0.064 0.000 2.322 119 V HA 0.136 4.263 4.120 0.011 0.000 0.258 119 V C 0.253 176.391 176.094 0.072 0.000 1.074 119 V CA -0.219 62.117 62.300 0.059 0.000 0.909 119 V CB 0.869 32.721 31.823 0.048 0.000 1.090 119 V HN -0.201 nan 8.190 nan 0.000 0.486 120 V N 4.345 124.304 119.914 0.075 0.000 2.487 120 V HA 0.437 4.563 4.120 0.011 0.000 0.298 120 V C -0.106 176.044 176.094 0.093 0.000 1.028 120 V CA -0.683 61.667 62.300 0.085 0.000 0.860 120 V CB 2.107 33.971 31.823 0.068 0.000 0.991 120 V HN 0.865 nan 8.190 nan 0.000 0.427 121 E N 4.544 124.827 120.200 0.138 0.000 2.151 121 E HA 0.500 4.856 4.350 0.011 0.000 0.275 121 E C -0.414 176.294 176.600 0.180 0.000 0.936 121 E CA -0.752 55.742 56.400 0.157 0.000 0.777 121 E CB 1.171 30.973 29.700 0.170 0.000 1.108 121 E HN 0.569 nan 8.360 nan 0.000 0.401 122 R N 3.162 123.724 120.500 0.104 0.000 2.531 122 R HA 0.463 4.809 4.340 0.011 0.000 0.273 122 R C -0.485 175.883 176.300 0.112 0.000 1.070 122 R CA -0.488 55.641 56.100 0.049 0.000 1.112 122 R CB 0.909 31.200 30.300 -0.016 0.000 1.049 122 R HN 0.459 nan 8.270 nan 0.000 0.508 123 L N 2.337 123.605 121.223 0.074 0.000 2.504 123 L HA 0.352 4.698 4.340 0.011 0.000 0.265 123 L C 0.013 176.916 176.870 0.055 0.000 0.975 123 L CA 0.052 54.958 54.840 0.110 0.000 0.864 123 L CB 1.326 43.500 42.059 0.191 0.000 1.212 123 L HN 0.959 nan 8.230 nan 0.000 0.416 124 G N 2.988 111.834 108.800 0.077 0.000 2.645 124 G HA2 -0.334 3.632 3.960 0.011 0.000 0.246 124 G HA3 -0.334 3.632 3.960 0.011 0.000 0.246 124 G C 0.170 175.200 174.900 0.217 0.000 1.322 124 G CA 0.513 45.666 45.100 0.088 0.000 0.898 124 G HN 0.615 nan 8.290 nan 0.000 0.573 125 F N 0.815 120.719 119.950 -0.077 0.000 2.776 125 F HA 0.169 4.702 4.527 0.010 0.000 0.300 125 F C 2.052 177.596 175.800 -0.426 0.000 1.116 125 F CA 0.663 58.588 58.000 -0.125 0.000 1.375 125 F CB 0.446 39.554 39.000 0.180 0.000 1.109 125 F HN 0.535 nan 8.300 nan 0.000 0.585 126 D N -0.774 119.489 120.400 -0.228 0.000 2.582 126 D HA 0.066 4.712 4.640 0.011 0.000 0.246 126 D C -0.224 175.857 176.300 -0.365 0.000 1.334 126 D CA 0.079 53.767 54.000 -0.520 0.000 0.805 126 D CB -0.197 40.247 40.800 -0.594 0.000 1.087 126 D HN 0.201 nan 8.370 nan 0.000 0.499 127 E N 0.242 120.277 120.200 -0.274 0.000 2.222 127 E HA 0.467 4.824 4.350 0.011 0.000 0.267 127 E C -0.707 175.713 176.600 -0.300 0.000 0.884 127 E CA -0.785 55.410 56.400 -0.342 0.000 0.764 127 E CB 1.833 31.414 29.700 -0.198 0.000 1.169 127 E HN 0.052 nan 8.360 nan 0.000 0.413 128 N N 1.935 120.399 118.700 -0.393 0.000 2.242 128 N HA 0.426 5.173 4.740 0.011 0.000 0.292 128 N C -1.404 173.945 175.510 -0.268 0.000 1.125 128 N CA -0.505 52.415 53.050 -0.217 0.000 0.783 128 N CB 1.661 40.054 38.487 -0.156 0.000 1.558 128 N HN 0.225 nan 8.380 nan 0.000 0.472 129 F N 0.548 120.515 119.950 0.028 0.000 2.480 129 F HA 0.543 5.077 4.527 0.012 0.000 0.329 129 F C 0.199 176.009 175.800 0.016 0.000 1.091 129 F CA -0.774 57.257 58.000 0.053 0.000 0.972 129 F CB 1.742 40.782 39.000 0.066 0.000 1.150 129 F HN -0.032 nan 8.300 nan 0.000 0.467 130 V N 1.423 121.451 119.914 0.190 0.000 2.656 130 V HA 0.274 4.400 4.120 0.011 0.000 0.307 130 V C -0.932 175.226 176.094 0.107 0.000 1.051 130 V CA -0.935 61.433 62.300 0.114 0.000 0.893 130 V CB 1.980 33.833 31.823 0.050 0.000 0.999 130 V HN 0.624 nan 8.190 nan 0.000 0.426 131 D N 3.641 124.091 120.400 0.083 0.000 2.365 131 D HA 0.294 4.940 4.640 0.011 0.000 0.237 131 D C 0.523 176.858 176.300 0.059 0.000 1.190 131 D CA -0.070 53.968 54.000 0.063 0.000 0.867 131 D CB 1.396 42.222 40.800 0.044 0.000 1.050 131 D HN 0.513 nan 8.370 nan 0.000 0.491 132 L N 3.037 124.293 121.223 0.055 0.000 2.611 132 L HA 0.028 4.374 4.340 0.011 0.000 0.229 132 L C 2.043 178.942 176.870 0.049 0.000 1.137 132 L CA -0.024 54.848 54.840 0.054 0.000 0.901 132 L CB -0.026 42.060 42.059 0.046 0.000 1.098 132 L HN 0.309 nan 8.230 nan 0.000 0.456 133 T N -0.334 114.245 114.554 0.042 0.000 2.684 133 T HA -0.212 4.145 4.350 0.011 0.000 0.267 133 T C 1.716 176.437 174.700 0.036 0.000 1.036 133 T CA 1.506 63.628 62.100 0.036 0.000 1.148 133 T CB -0.021 68.864 68.868 0.030 0.000 0.863 133 T HN 0.395 nan 8.240 nan 0.000 0.436 134 E N 0.383 120.605 120.200 0.037 0.000 2.072 134 E HA -0.060 4.296 4.350 0.011 0.000 0.191 134 E C 2.224 178.848 176.600 0.039 0.000 0.985 134 E CA 0.861 57.282 56.400 0.034 0.000 0.801 134 E CB -0.206 29.514 29.700 0.033 0.000 0.750 134 E HN 0.411 nan 8.360 nan 0.000 0.452 135 M N 0.376 120.006 119.600 0.049 0.000 2.080 135 M HA -0.198 4.288 4.480 0.011 0.000 0.260 135 M C 2.249 178.580 176.300 0.051 0.000 1.068 135 M CA 1.268 56.602 55.300 0.057 0.000 1.109 135 M CB 0.038 32.687 32.600 0.081 0.000 1.342 135 M HN 0.016 nan 8.290 nan 0.000 0.405 136 V N 0.296 120.239 119.914 0.047 0.000 2.287 136 V HA -0.276 3.850 4.120 0.011 0.000 0.248 136 V C 2.366 178.481 176.094 0.035 0.000 1.053 136 V CA 1.873 64.198 62.300 0.041 0.000 1.027 136 V CB -0.776 31.070 31.823 0.039 0.000 0.646 136 V HN 0.468 nan 8.190 nan 0.000 0.447 137 E N 0.035 120.254 120.200 0.032 0.000 2.077 137 E HA -0.245 4.111 4.350 0.011 0.000 0.193 137 E C 2.293 178.907 176.600 0.025 0.000 0.989 137 E CA 1.427 57.843 56.400 0.027 0.000 0.800 137 E CB -0.225 29.490 29.700 0.024 0.000 0.746 137 E HN 0.587 nan 8.360 nan 0.000 0.452 138 K N 0.878 121.294 120.400 0.026 0.000 2.097 138 K HA -0.126 4.200 4.320 0.011 0.000 0.206 138 K C 2.098 178.713 176.600 0.024 0.000 1.049 138 K CA 0.949 57.250 56.287 0.024 0.000 0.933 138 K CB 0.047 32.562 32.500 0.024 0.000 0.717 138 K HN -0.034 nan 8.250 nan 0.000 0.442 139 R N 0.440 120.957 120.500 0.029 0.000 2.096 139 R HA -0.072 4.275 4.340 0.011 0.000 0.235 139 R C 2.444 178.758 176.300 0.024 0.000 1.127 139 R CA 1.274 57.391 56.100 0.028 0.000 0.968 139 R CB -0.326 29.995 30.300 0.035 0.000 0.861 139 R HN 0.238 nan 8.270 nan 0.000 0.440 140 L N 0.674 121.911 121.223 0.024 0.000 2.056 140 L HA -0.185 4.161 4.340 0.011 0.000 0.207 140 L C 2.332 179.212 176.870 0.017 0.000 1.078 140 L CA 1.354 56.207 54.840 0.021 0.000 0.749 140 L CB -0.343 41.729 42.059 0.023 0.000 0.901 140 L HN 0.228 nan 8.230 nan 0.000 0.433 141 Q N -0.737 119.073 119.800 0.017 0.000 2.364 141 Q HA -0.227 4.120 4.340 0.011 0.000 0.209 141 Q C 2.103 178.111 176.000 0.012 0.000 0.977 141 Q CA 0.909 56.720 55.803 0.014 0.000 0.885 141 Q CB 0.032 28.778 28.738 0.013 0.000 0.941 141 Q HN 0.352 nan 8.270 nan 0.000 0.464 142 Q N 0.034 119.843 119.800 0.014 0.000 2.187 142 Q HA 0.068 4.414 4.340 0.011 0.000 0.199 142 Q C 0.151 176.157 176.000 0.011 0.000 0.957 142 Q CA 0.651 56.461 55.803 0.012 0.000 0.857 142 Q CB 0.230 28.976 28.738 0.013 0.000 0.929 142 Q HN 0.311 nan 8.270 nan 0.000 0.453 143 L N 1.748 122.979 121.223 0.013 0.000 2.417 143 L HA 0.163 4.510 4.340 0.011 0.000 0.268 143 L C 0.492 177.368 176.870 0.010 0.000 1.158 143 L CA -0.675 54.172 54.840 0.011 0.000 0.819 143 L CB 0.474 42.541 42.059 0.013 0.000 1.112 143 L HN 0.152 nan 8.230 nan 0.000 0.458 144 Q N 0.515 120.320 119.800 0.008 0.000 2.382 144 Q HA 0.214 4.560 4.340 0.011 0.000 0.229 144 Q C 0.083 176.088 176.000 0.007 0.000 1.006 144 Q CA -0.692 55.115 55.803 0.007 0.000 0.916 144 Q CB 0.402 29.143 28.738 0.006 0.000 1.235 144 Q HN 0.519 nan 8.270 nan 0.000 0.512 145 S N 0.407 116.110 115.700 0.006 0.000 3.188 145 S HA 0.098 4.575 4.470 0.011 0.000 0.257 145 S C 0.126 174.729 174.600 0.005 0.000 1.163 145 S CA 0.491 58.695 58.200 0.006 0.000 1.259 145 S CB -1.364 61.838 63.200 0.005 0.000 0.995 145 S HN 0.760 nan 8.310 nan 0.000 0.474 146 D N 1.444 121.847 120.400 0.006 0.000 2.548 146 D HA 0.022 4.668 4.640 0.011 0.000 0.223 146 D C 1.242 177.545 176.300 0.006 0.000 1.346 146 D CA 0.147 54.151 54.000 0.005 0.000 1.318 146 D CB -0.455 40.348 40.800 0.004 0.000 1.669 146 D HN 0.523 nan 8.370 nan 0.000 0.416 147 E N 0.556 120.760 120.200 0.007 0.000 2.409 147 E HA 0.033 4.389 4.350 0.011 0.000 0.198 147 E C 1.957 178.562 176.600 0.010 0.000 1.024 147 E CA 0.594 56.998 56.400 0.008 0.000 0.861 147 E CB 0.029 29.733 29.700 0.008 0.000 0.788 147 E HN 0.447 nan 8.360 nan 0.000 0.521 148 L N 1.472 122.701 121.223 0.011 0.000 2.127 148 L HA -0.163 4.183 4.340 0.011 0.000 0.211 148 L C 2.018 178.897 176.870 0.014 0.000 1.089 148 L CA 1.555 56.403 54.840 0.013 0.000 0.757 148 L CB -0.147 41.919 42.059 0.012 0.000 0.899 148 L HN 0.010 nan 8.230 nan 0.000 0.434 149 S N -0.734 114.972 115.700 0.011 0.000 2.481 149 S HA 0.047 4.524 4.470 0.011 0.000 0.231 149 S C 1.765 176.371 174.600 0.010 0.000 0.996 149 S CA 0.696 58.903 58.200 0.010 0.000 0.942 149 S CB -0.241 62.963 63.200 0.007 0.000 0.768 149 S HN 0.540 nan 8.310 nan 0.000 0.520 150 A N 1.032 123.857 122.820 0.009 0.000 2.275 150 A HA 0.382 4.708 4.320 0.011 0.000 0.212 150 A C 0.703 178.292 177.584 0.008 0.000 1.201 150 A CA -0.221 51.821 52.037 0.007 0.000 0.843 150 A CB -0.129 18.874 19.000 0.005 0.000 0.873 150 A HN 0.245 nan 8.150 nan 0.000 0.492 151 V N 2.508 122.429 119.914 0.012 0.000 2.540 151 V HA 0.251 4.378 4.120 0.011 0.000 0.297 151 V C 0.847 176.947 176.094 0.011 0.000 1.024 151 V CA 0.983 63.291 62.300 0.014 0.000 1.105 151 V CB 0.205 32.042 31.823 0.022 0.000 0.938 151 V HN 0.639 nan 8.190 nan 0.000 0.482 152 T N 2.201 116.757 114.554 0.005 0.000 2.916 152 T HA 0.636 4.993 4.350 0.011 0.000 0.292 152 T C -0.422 174.272 174.700 -0.010 0.000 1.064 152 T CA -0.767 61.331 62.100 -0.004 0.000 1.011 152 T CB 1.794 70.654 68.868 -0.012 0.000 1.152 152 T HN 0.422 nan 8.240 nan 0.000 0.510 153 V N 1.327 121.229 119.914 -0.020 0.000 2.775 153 V HA 0.573 4.699 4.120 0.011 0.000 0.299 153 V C 0.245 176.311 176.094 -0.046 0.000 1.062 153 V CA -0.081 62.201 62.300 -0.029 0.000 1.063 153 V CB 1.461 33.262 31.823 -0.037 0.000 0.994 153 V HN 1.143 nan 8.190 nan 0.000 0.483 154 S N 4.683 120.355 115.700 -0.046 0.000 2.474 154 S HA 0.752 5.228 4.470 0.011 0.000 0.321 154 S C 0.029 174.573 174.600 -0.093 0.000 1.080 154 S CA 0.499 58.659 58.200 -0.067 0.000 1.106 154 S CB 0.165 63.337 63.200 -0.047 0.000 0.984 154 S HN 2.311 nan 8.310 nan 0.000 0.464 155 G N 4.056 112.759 108.800 -0.163 0.000 2.615 155 G HA2 -0.134 3.833 3.960 0.011 0.000 0.218 155 G HA3 -0.134 3.833 3.960 0.011 0.000 0.218 155 G C -0.801 173.912 174.900 -0.311 0.000 1.339 155 G CA -0.709 44.232 45.100 -0.264 0.000 0.884 155 G HN 0.900 nan 8.290 nan 0.000 0.559 156 H N -0.758 118.212 119.070 -0.166 0.000 2.707 156 H HA 0.400 4.950 4.556 -0.009 0.000 0.359 156 H C 0.240 175.538 175.328 -0.049 0.000 1.113 156 H CA 0.497 56.425 56.048 -0.199 0.000 1.422 156 H CB 1.177 30.690 29.762 -0.416 0.000 1.443 156 H HN 0.402 nan 8.280 nan 0.000 0.591 157 V N 4.323 124.288 119.914 0.085 0.000 2.350 157 V HA -0.022 4.105 4.120 0.011 0.000 0.276 157 V C 0.003 176.176 176.094 0.133 0.000 1.028 157 V CA -0.752 61.598 62.300 0.083 0.000 0.860 157 V CB 0.363 32.191 31.823 0.009 0.000 0.990 157 V HN 0.622 nan 8.190 nan 0.000 0.453 158 Y N 6.056 126.411 120.300 0.091 0.000 2.895 158 Y HA -0.086 4.474 4.550 0.016 0.000 0.334 158 Y C 1.366 177.269 175.900 0.004 0.000 1.261 158 Y CA 1.489 59.642 58.100 0.087 0.000 1.560 158 Y CB 0.044 38.537 38.460 0.054 0.000 1.253 158 Y HN 0.922 nan 8.280 nan 0.000 0.582 159 N N 3.012 121.148 118.700 -0.941 0.000 2.708 159 N HA -0.357 4.389 4.740 0.011 0.000 0.251 159 N C 0.057 175.374 175.510 -0.322 0.000 1.123 159 N CA 1.490 54.070 53.050 -0.782 0.000 0.739 159 N CB -1.639 36.281 38.487 -0.945 0.000 1.113 159 N HN 0.857 nan 8.380 nan 0.000 0.561 160 N N -0.698 117.902 118.700 -0.165 0.000 2.708 160 N HA -0.289 4.458 4.740 0.011 0.000 0.249 160 N C -0.538 174.931 175.510 -0.068 0.000 1.097 160 N CA 1.437 54.441 53.050 -0.076 0.000 0.710 160 N CB -0.759 37.692 38.487 -0.061 0.000 1.032 160 N HN 0.758 nan 8.380 nan 0.000 0.551 161 Q N 0.206 119.965 119.800 -0.069 0.000 2.332 161 Q HA 0.236 4.582 4.340 0.011 0.000 0.263 161 Q C -0.497 175.493 176.000 -0.017 0.000 0.979 161 Q CA -0.125 55.654 55.803 -0.040 0.000 0.885 161 Q CB 0.526 29.248 28.738 -0.027 0.000 1.218 161 Q HN 0.421 nan 8.270 nan 0.000 0.405 162 S N 3.583 119.290 115.700 0.012 0.000 2.560 162 S HA 0.133 4.610 4.470 0.011 0.000 0.284 162 S C 0.177 174.821 174.600 0.073 0.000 1.327 162 S CA -0.173 58.049 58.200 0.035 0.000 1.055 162 S CB 0.256 63.484 63.200 0.047 0.000 0.868 162 S HN 0.485 nan 8.310 nan 0.000 0.506 163 I N 3.042 123.657 120.570 0.075 0.000 2.440 163 I HA 0.219 4.395 4.170 0.011 0.000 0.294 163 I C 0.397 176.647 176.117 0.221 0.000 0.995 163 I CA -0.390 61.002 61.300 0.155 0.000 1.306 163 I CB 0.802 38.847 38.000 0.076 0.000 1.407 163 I HN 0.462 nan 8.210 nan 0.000 0.501 164 N N 6.348 125.283 118.700 0.393 0.000 2.511 164 N HA 0.281 5.028 4.740 0.011 0.000 0.249 164 N C 0.344 175.888 175.510 0.057 0.000 0.971 164 N CA -0.290 52.813 53.050 0.088 0.000 0.938 164 N CB 1.263 39.688 38.487 -0.104 0.000 1.131 164 N HN 0.593 nan 8.380 nan 0.000 0.505 165 L N 2.859 124.112 121.223 0.050 0.000 2.456 165 L HA 0.000 4.346 4.340 0.011 0.000 0.224 165 L C 1.500 178.376 176.870 0.010 0.000 1.148 165 L CA 0.778 55.642 54.840 0.039 0.000 0.825 165 L CB 0.045 42.123 42.059 0.031 0.000 0.937 165 L HN 0.530 nan 8.230 nan 0.000 0.450 166 L N -1.233 119.980 121.223 -0.017 0.000 2.592 166 L HA 0.080 4.427 4.340 0.011 0.000 0.227 166 L C 0.521 177.357 176.870 -0.057 0.000 1.127 166 L CA -0.048 54.776 54.840 -0.028 0.000 0.884 166 L CB -0.145 41.898 42.059 -0.028 0.000 1.065 166 L HN 0.099 nan 8.230 nan 0.000 0.457 167 D N 0.637 120.974 120.400 -0.104 0.000 2.347 167 D HA 0.020 4.667 4.640 0.011 0.000 0.235 167 D C 0.979 177.247 176.300 -0.054 0.000 1.149 167 D CA 0.060 53.959 54.000 -0.168 0.000 0.850 167 D CB 2.213 42.704 40.800 -0.515 0.000 1.061 167 D HN -0.160 nan 8.370 nan 0.000 0.487 168 V N 5.328 125.229 119.914 -0.022 0.000 2.469 168 V HA -0.220 3.907 4.120 0.011 0.000 0.251 168 V C 2.066 178.190 176.094 0.050 0.000 1.064 168 V CA 1.637 63.947 62.300 0.016 0.000 1.066 168 V CB -0.228 31.601 31.823 0.010 0.000 0.667 168 V HN 0.615 nan 8.190 nan 0.000 0.461 169 L N -1.061 120.201 121.223 0.064 0.000 2.109 169 L HA -0.078 4.268 4.340 0.011 0.000 0.207 169 L C 2.565 179.553 176.870 0.196 0.000 1.086 169 L CA 1.383 56.291 54.840 0.114 0.000 0.760 169 L CB -0.808 41.325 42.059 0.123 0.000 0.910 169 L HN 0.366 nan 8.230 nan 0.000 0.437 170 H N -0.064 119.020 119.070 0.022 0.000 2.293 170 H HA -0.136 4.427 4.556 0.012 0.000 0.300 170 H C 2.259 177.599 175.328 0.021 0.000 1.082 170 H CA 1.321 57.383 56.048 0.023 0.000 1.308 170 H CB -0.203 29.572 29.762 0.021 0.000 1.375 170 H HN 0.069 nan 8.280 nan 0.000 0.495 171 I N 0.690 121.351 120.570 0.151 0.000 2.194 171 I HA -0.266 3.911 4.170 0.011 0.000 0.246 171 I C 2.247 178.402 176.117 0.063 0.000 1.093 171 I CA 1.367 62.717 61.300 0.084 0.000 1.355 171 I CB -0.751 37.282 38.000 0.056 0.000 1.046 171 I HN 0.235 nan 8.210 nan 0.000 0.413 172 R N 0.178 120.717 120.500 0.065 0.000 2.090 172 R HA -0.049 4.297 4.340 0.011 0.000 0.228 172 R C 2.386 178.713 176.300 0.045 0.000 1.110 172 R CA 0.869 56.999 56.100 0.050 0.000 0.973 172 R CB -0.262 30.066 30.300 0.048 0.000 0.869 172 R HN 0.289 nan 8.270 nan 0.000 0.440 173 L N 0.460 121.713 121.223 0.049 0.000 2.083 173 L HA -0.173 4.173 4.340 0.011 0.000 0.209 173 L C 2.233 179.117 176.870 0.022 0.000 1.083 173 L CA 1.166 56.025 54.840 0.032 0.000 0.752 173 L CB -0.411 41.660 42.059 0.020 0.000 0.899 173 L HN 0.195 nan 8.230 nan 0.000 0.433 174 L N -1.099 120.139 121.223 0.025 0.000 2.056 174 L HA -0.173 4.173 4.340 0.011 0.000 0.207 174 L C 2.559 179.440 176.870 0.018 0.000 1.078 174 L CA 0.800 55.650 54.840 0.016 0.000 0.749 174 L CB -0.590 41.481 42.059 0.020 0.000 0.901 174 L HN 0.076 nan 8.230 nan 0.000 0.433 175 V N 0.467 120.397 119.914 0.026 0.000 2.407 175 V HA -0.223 3.903 4.120 0.011 0.000 0.248 175 V C 2.669 178.779 176.094 0.026 0.000 1.055 175 V CA 1.994 64.311 62.300 0.027 0.000 1.049 175 V CB -1.275 30.568 31.823 0.033 0.000 0.662 175 V HN 0.579 nan 8.190 nan 0.000 0.455 176 G N 0.240 109.055 108.800 0.026 0.000 2.440 176 G HA2 -0.327 3.639 3.960 0.011 0.000 0.218 176 G HA3 -0.327 3.639 3.960 0.011 0.000 0.218 176 G C 1.897 176.801 174.900 0.007 0.000 1.154 176 G CA 1.514 46.626 45.100 0.020 0.000 0.767 176 G HN 0.651 nan 8.290 nan 0.000 0.552 177 S N 0.286 115.989 115.700 0.006 0.000 2.383 177 S HA -0.193 4.283 4.470 0.011 0.000 0.229 177 S C 2.240 176.833 174.600 -0.012 0.000 1.030 177 S CA 1.829 60.026 58.200 -0.005 0.000 1.002 177 S CB -0.445 62.752 63.200 -0.006 0.000 0.829 177 S HN 0.565 nan 8.310 nan 0.000 0.467 178 Q N 0.280 120.079 119.800 -0.002 0.000 2.046 178 Q HA -0.006 4.340 4.340 0.011 0.000 0.200 178 Q C 2.238 178.243 176.000 0.009 0.000 0.975 178 Q CA 1.446 57.251 55.803 0.004 0.000 0.836 178 Q CB -0.343 28.405 28.738 0.016 0.000 0.896 178 Q HN 0.493 nan 8.270 nan 0.000 0.428 179 I N 1.034 121.612 120.570 0.014 0.000 2.163 179 I HA -0.259 3.918 4.170 0.011 0.000 0.243 179 I C 2.382 178.443 176.117 -0.092 0.000 1.085 179 I CA 1.491 62.797 61.300 0.010 0.000 1.347 179 I CB -1.740 36.271 38.000 0.018 0.000 1.044 179 I HN 0.137 nan 8.210 nan 0.000 0.408 180 A N 0.963 123.730 122.820 -0.088 0.000 1.908 180 A HA -0.170 4.156 4.320 0.011 0.000 0.218 180 A C 2.581 180.097 177.584 -0.113 0.000 1.181 180 A CA 2.373 54.337 52.037 -0.122 0.000 0.627 180 A CB -0.922 18.036 19.000 -0.071 0.000 0.818 180 A HN 0.433 nan 8.150 nan 0.000 0.445 181 A N -0.297 122.485 122.820 -0.063 0.000 1.902 181 A HA -0.182 4.145 4.320 0.011 0.000 0.217 181 A C 1.903 179.471 177.584 -0.026 0.000 1.181 181 A CA 1.697 53.707 52.037 -0.044 0.000 0.623 181 A CB -0.555 18.426 19.000 -0.032 0.000 0.818 181 A HN 0.660 nan 8.150 nan 0.000 0.443 182 E N -0.634 119.563 120.200 -0.004 0.000 2.077 182 E HA -0.201 4.155 4.350 0.011 0.000 0.193 182 E C 2.092 178.711 176.600 0.031 0.000 0.989 182 E CA 1.530 57.980 56.400 0.083 0.000 0.800 182 E CB -0.297 29.530 29.700 0.211 0.000 0.746 182 E HN 0.667 nan 8.360 nan 0.000 0.452 183 M N 0.206 119.625 119.600 -0.301 0.000 2.086 183 M HA -0.175 4.311 4.480 0.011 0.000 0.261 183 M C 2.331 178.542 176.300 -0.148 0.000 1.067 183 M CA 1.563 56.561 55.300 -0.503 0.000 1.116 183 M CB -0.193 32.003 32.600 -0.673 0.000 1.348 183 M HN -0.004 nan 8.290 nan 0.000 0.407 184 R N -0.271 120.170 120.500 -0.100 0.000 2.092 184 R HA -0.100 4.247 4.340 0.011 0.000 0.231 184 R C 2.137 178.464 176.300 0.046 0.000 1.119 184 R CA 0.897 56.978 56.100 -0.032 0.000 0.970 184 R CB -0.301 29.974 30.300 -0.043 0.000 0.864 184 R HN 0.388 nan 8.270 nan 0.000 0.440 185 E N 0.750 120.983 120.200 0.055 0.000 2.072 185 E HA -0.127 4.230 4.350 0.011 0.000 0.191 185 E C 2.008 178.700 176.600 0.153 0.000 0.985 185 E CA 1.258 57.725 56.400 0.112 0.000 0.801 185 E CB -0.120 29.634 29.700 0.090 0.000 0.750 185 E HN 0.289 nan 8.360 nan 0.000 0.452 186 A N 0.991 123.904 122.820 0.154 0.000 1.908 186 A HA -0.190 4.136 4.320 0.011 0.000 0.218 186 A C 2.293 179.955 177.584 0.130 0.000 1.181 186 A CA 1.738 53.878 52.037 0.171 0.000 0.627 186 A CB -0.535 18.645 19.000 0.300 0.000 0.818 186 A HN 0.193 nan 8.150 nan 0.000 0.445 187 M N -2.466 117.204 119.600 0.116 0.000 2.117 187 M HA -0.146 4.340 4.480 0.011 0.000 0.262 187 M C 2.266 178.635 176.300 0.115 0.000 1.065 187 M CA 1.925 57.284 55.300 0.097 0.000 1.114 187 M CB -0.430 32.213 32.600 0.071 0.000 1.361 187 M HN 0.621 nan 8.290 nan 0.000 0.408 188 Y N 1.341 121.660 120.300 0.032 0.000 2.163 188 Y HA -0.173 4.387 4.550 0.017 0.000 0.288 188 Y C 2.159 178.080 175.900 0.035 0.000 1.136 188 Y CA 1.602 59.721 58.100 0.031 0.000 1.147 188 Y CB -0.339 38.133 38.460 0.020 0.000 0.987 188 Y HN 0.231 nan 8.280 nan 0.000 0.509 189 N N 0.034 118.739 118.700 0.009 0.000 2.216 189 N HA -0.135 4.611 4.740 0.011 0.000 0.183 189 N C 1.647 177.107 175.510 -0.082 0.000 1.017 189 N CA 1.604 54.617 53.050 -0.062 0.000 0.861 189 N CB -0.259 38.260 38.487 0.052 0.000 0.986 189 N HN 0.588 nan 8.380 nan 0.000 0.428 190 Q N -0.390 119.394 119.800 -0.026 0.000 2.250 190 Q HA 0.203 4.550 4.340 0.011 0.000 0.200 190 Q C 1.306 177.288 176.000 -0.029 0.000 0.941 190 Q CA 0.599 56.392 55.803 -0.016 0.000 0.872 190 Q CB 0.540 29.294 28.738 0.026 0.000 0.965 190 Q HN 0.297 nan 8.270 nan 0.000 0.480 191 L N -1.780 119.424 121.223 -0.033 0.000 2.920 191 L HA 0.353 4.699 4.340 0.011 0.000 0.257 191 L C 0.878 177.724 176.870 -0.041 0.000 1.150 191 L CA 0.231 55.066 54.840 -0.008 0.000 0.959 191 L CB 0.841 42.927 42.059 0.046 0.000 1.321 191 L HN 0.305 nan 8.230 nan 0.000 0.555 192 G N 1.493 110.199 108.800 -0.157 0.000 2.153 192 G HA2 -0.272 3.694 3.960 0.011 0.000 0.252 192 G HA3 -0.272 3.694 3.960 0.011 0.000 0.252 192 G C -0.013 174.882 174.900 -0.008 0.000 0.994 192 G CA 0.158 45.103 45.100 -0.259 0.000 0.698 192 G HN 0.220 nan 8.290 nan 0.000 0.521 193 L N 1.121 122.413 121.223 0.116 0.000 2.317 193 L HA 0.700 5.047 4.340 0.011 0.000 0.281 193 L C 0.947 177.982 176.870 0.274 0.000 1.024 193 L CA -0.434 54.533 54.840 0.212 0.000 0.810 193 L CB 1.999 44.172 42.059 0.191 0.000 1.240 193 L HN 0.314 nan 8.230 nan 0.000 0.427 194 T N -0.757 113.931 114.554 0.224 0.000 2.929 194 T HA 0.879 5.235 4.350 0.011 0.000 0.284 194 T C -0.044 174.700 174.700 0.073 0.000 1.014 194 T CA -0.600 61.574 62.100 0.122 0.000 1.051 194 T CB 2.075 70.970 68.868 0.044 0.000 1.028 194 T HN 0.814 nan 8.240 nan 0.000 0.485 195 G N -0.533 108.276 108.800 0.015 0.000 2.576 195 G HA2 0.523 4.490 3.960 0.011 0.000 0.290 195 G HA3 0.523 4.490 3.960 0.011 0.000 0.290 195 G C -1.217 173.660 174.900 -0.039 0.000 1.442 195 G CA -0.764 44.327 45.100 -0.015 0.000 0.792 195 G HN 1.009 nan 8.290 nan 0.000 0.491 196 C N -0.207 119.063 119.300 -0.049 0.000 2.358 196 C HA 0.976 5.442 4.460 0.011 0.000 0.354 196 C C 0.784 175.732 174.990 -0.070 0.000 1.183 196 C CA 0.219 59.218 59.018 -0.032 0.000 2.150 196 C CB 0.870 28.610 27.740 0.000 0.000 2.361 196 C HN 1.165 nan 8.230 nan 0.000 0.535 197 A N 0.719 123.520 122.820 -0.033 0.000 2.498 197 A HA 0.914 5.240 4.320 0.011 0.000 0.298 197 A C -0.511 177.089 177.584 0.026 0.000 1.075 197 A CA -0.232 51.778 52.037 -0.046 0.000 0.714 197 A CB 1.339 20.301 19.000 -0.063 0.000 1.299 197 A HN 1.275 nan 8.150 nan 0.000 0.407 198 G N -0.217 108.613 108.800 0.049 0.000 2.617 198 G HA2 0.580 4.546 3.960 0.011 0.000 0.306 198 G HA3 0.580 4.546 3.960 0.011 0.000 0.306 198 G C -1.477 173.465 174.900 0.070 0.000 1.360 198 G CA -0.426 44.721 45.100 0.079 0.000 0.983 198 G HN 0.929 nan 8.290 nan 0.000 0.496 199 V N 0.999 120.948 119.914 0.057 0.000 2.448 199 V HA 0.881 5.008 4.120 0.011 0.000 0.295 199 V C 0.339 176.459 176.094 0.044 0.000 1.025 199 V CA -0.054 62.275 62.300 0.049 0.000 0.859 199 V CB 0.857 32.699 31.823 0.033 0.000 0.988 199 V HN 1.304 nan 8.190 nan 0.000 0.431 200 A N 3.125 125.973 122.820 0.046 0.000 2.557 200 A HA 0.690 5.016 4.320 0.011 0.000 0.292 200 A C 0.613 178.218 177.584 0.035 0.000 1.139 200 A CA 0.222 52.278 52.037 0.032 0.000 0.665 200 A CB 1.182 20.192 19.000 0.017 0.000 1.285 200 A HN 1.058 nan 8.150 nan 0.000 0.433 201 S N -0.188 115.528 115.700 0.026 0.000 2.561 201 S HA 0.095 4.572 4.470 0.011 0.000 0.225 201 S C 0.432 175.041 174.600 0.015 0.000 0.977 201 S CA 0.704 58.919 58.200 0.025 0.000 0.926 201 S CB -0.881 62.335 63.200 0.026 0.000 0.769 201 S HN 1.094 nan 8.310 nan 0.000 0.533 202 N N -0.689 118.018 118.700 0.011 0.000 2.934 202 N HA 0.280 5.027 4.740 0.011 0.000 0.253 202 N C -0.312 175.194 175.510 -0.007 0.000 1.466 202 N CA -0.992 52.052 53.050 -0.010 0.000 0.858 202 N CB 0.905 39.379 38.487 -0.023 0.000 1.459 202 N HN -0.193 nan 8.380 nan 0.000 0.532 203 K N 0.085 120.443 120.400 -0.071 0.000 2.057 203 K HA 0.011 4.337 4.320 0.011 0.000 0.206 203 K C 1.862 178.460 176.600 -0.004 0.000 1.050 203 K CA 0.727 56.956 56.287 -0.097 0.000 0.935 203 K CB -0.282 31.902 32.500 -0.528 0.000 0.715 203 K HN 0.426 nan 8.250 nan 0.000 0.439 204 L N 1.090 122.276 121.223 -0.062 0.000 1.997 204 L HA -0.263 4.083 4.340 0.011 0.000 0.216 204 L C 2.076 178.922 176.870 -0.040 0.000 1.074 204 L CA 1.475 56.287 54.840 -0.048 0.000 0.763 204 L CB -0.200 41.828 42.059 -0.053 0.000 0.890 204 L HN 0.167 nan 8.230 nan 0.000 0.434 205 L N -0.137 121.065 121.223 -0.034 0.000 2.109 205 L HA -0.086 4.260 4.340 0.011 0.000 0.207 205 L C 2.902 179.751 176.870 -0.034 0.000 1.086 205 L CA 1.877 56.687 54.840 -0.050 0.000 0.760 205 L CB -1.878 40.157 42.059 -0.040 0.000 0.910 205 L HN 0.299 nan 8.230 nan 0.000 0.437 206 A N -0.344 122.490 122.820 0.024 0.000 1.908 206 A HA -0.287 4.040 4.320 0.011 0.000 0.218 206 A C 2.472 180.066 177.584 0.016 0.000 1.181 206 A CA 2.160 54.239 52.037 0.070 0.000 0.627 206 A CB -0.482 18.626 19.000 0.180 0.000 0.818 206 A HN 0.405 nan 8.150 nan 0.000 0.445 207 K N -0.397 119.943 120.400 -0.100 0.000 2.057 207 K HA 0.007 4.334 4.320 0.011 0.000 0.206 207 K C 1.860 178.352 176.600 -0.180 0.000 1.050 207 K CA 1.145 57.163 56.287 -0.448 0.000 0.935 207 K CB -0.294 31.922 32.500 -0.473 0.000 0.715 207 K HN 0.460 nan 8.250 nan 0.000 0.439 208 L N 0.303 121.457 121.223 -0.115 0.000 2.093 208 L HA -0.135 4.212 4.340 0.011 0.000 0.208 208 L C 2.368 179.185 176.870 -0.089 0.000 1.085 208 L CA 0.721 55.502 54.840 -0.099 0.000 0.755 208 L CB -0.278 41.711 42.059 -0.118 0.000 0.904 208 L HN 0.099 nan 8.230 nan 0.000 0.435 209 V N -0.491 119.373 119.914 -0.082 0.000 2.951 209 V HA -0.165 3.962 4.120 0.011 0.000 0.255 209 V C 2.570 178.688 176.094 0.039 0.000 1.088 209 V CA 1.511 63.773 62.300 -0.064 0.000 1.109 209 V CB 0.127 31.904 31.823 -0.077 0.000 0.724 209 V HN 0.638 nan 8.190 nan 0.000 0.471 210 S N 0.208 115.950 115.700 0.070 0.000 2.419 210 S HA -0.087 4.389 4.470 0.011 0.000 0.235 210 S C 1.866 176.520 174.600 0.089 0.000 1.019 210 S CA 1.380 59.648 58.200 0.114 0.000 0.982 210 S CB -0.669 62.663 63.200 0.221 0.000 0.789 210 S HN 0.616 nan 8.310 nan 0.000 0.490 211 G N 0.457 109.292 108.800 0.059 0.000 2.985 211 G HA2 0.220 4.186 3.960 0.011 0.000 0.209 211 G HA3 0.220 4.186 3.960 0.011 0.000 0.209 211 G C 1.148 176.044 174.900 -0.006 0.000 1.165 211 G CA 0.343 45.463 45.100 0.034 0.000 0.776 211 G HN 0.442 nan 8.290 nan 0.000 0.541 212 V N 0.020 119.928 119.914 -0.010 0.000 2.343 212 V HA 0.053 4.180 4.120 0.011 0.000 0.247 212 V C 0.603 176.432 176.094 -0.441 0.000 1.051 212 V CA 1.095 63.299 62.300 -0.159 0.000 1.036 212 V CB -0.497 31.316 31.823 -0.017 0.000 0.654 212 V HN 0.260 nan 8.190 nan 0.000 0.451 213 F N 0.120 120.035 119.950 -0.058 0.000 2.460 213 F HA 0.623 5.152 4.527 0.005 0.000 0.341 213 F C 0.089 175.855 175.800 -0.057 0.000 1.130 213 F CA -0.553 57.372 58.000 -0.125 0.000 0.962 213 F CB 1.311 40.112 39.000 -0.332 0.000 1.171 213 F HN -0.148 nan 8.300 nan 0.000 0.436 214 K N 3.371 123.824 120.400 0.089 0.000 2.482 214 K HA 0.590 4.917 4.320 0.011 0.000 0.257 214 K C -2.659 173.902 176.600 -0.066 0.000 0.969 214 K CA -1.915 54.381 56.287 0.015 0.000 0.842 214 K CB 2.254 34.786 32.500 0.053 0.000 1.359 214 K HN 0.227 nan 8.250 nan 0.000 0.441 215 P HA 0.159 nan 4.420 nan 0.000 0.276 215 P C -0.705 176.484 177.300 -0.185 0.000 1.261 215 P CA -0.402 62.461 63.100 -0.395 0.000 0.800 215 P CB 0.301 31.447 31.700 -0.923 0.000 1.066 216 N N -0.391 118.229 118.700 -0.134 0.000 2.688 216 N HA -0.200 4.547 4.740 0.011 0.000 0.258 216 N C -0.957 174.526 175.510 -0.046 0.000 1.016 216 N CA 1.029 54.026 53.050 -0.088 0.000 0.747 216 N CB -1.039 37.374 38.487 -0.123 0.000 0.895 216 N HN 0.515 nan 8.380 nan 0.000 0.543 217 Q N -0.607 119.198 119.800 0.008 0.000 2.626 217 Q HA 0.493 4.839 4.340 0.011 0.000 0.300 217 Q C -1.065 174.990 176.000 0.093 0.000 0.988 217 Q CA -0.941 54.904 55.803 0.070 0.000 0.761 217 Q CB 1.769 30.615 28.738 0.180 0.000 1.494 217 Q HN 0.477 nan 8.270 nan 0.000 0.439 218 Q N -0.483 119.395 119.800 0.130 0.000 2.416 218 Q HA 0.796 5.143 4.340 0.011 0.000 0.281 218 Q C -1.430 174.683 176.000 0.188 0.000 1.067 218 Q CA -0.819 55.052 55.803 0.114 0.000 0.809 218 Q CB 2.538 31.294 28.738 0.030 0.000 1.418 218 Q HN 0.463 nan 8.270 nan 0.000 0.411 219 T N 0.837 115.501 114.554 0.183 0.000 2.912 219 T HA 0.515 4.872 4.350 0.011 0.000 0.299 219 T C -1.425 173.364 174.700 0.149 0.000 1.052 219 T CA -0.677 61.563 62.100 0.233 0.000 0.996 219 T CB 1.983 71.060 68.868 0.349 0.000 1.070 219 T HN 0.514 nan 8.240 nan 0.000 0.465 220 V N 3.212 123.206 119.914 0.132 0.000 2.628 220 V HA 0.774 4.901 4.120 0.011 0.000 0.306 220 V C -1.225 174.932 176.094 0.104 0.000 1.045 220 V CA -1.036 61.314 62.300 0.084 0.000 0.905 220 V CB 1.637 33.483 31.823 0.038 0.000 0.997 220 V HN 0.772 nan 8.190 nan 0.000 0.436 221 L N 7.189 128.450 121.223 0.063 0.000 2.262 221 L HA 0.551 4.898 4.340 0.011 0.000 0.288 221 L C -0.478 176.402 176.870 0.017 0.000 1.035 221 L CA 0.134 55.006 54.840 0.054 0.000 0.820 221 L CB 0.878 42.925 42.059 -0.020 0.000 1.204 221 L HN 0.624 nan 8.230 nan 0.000 0.424 222 L N 6.947 128.166 121.223 -0.007 0.000 2.417 222 L HA 0.320 4.666 4.340 0.011 0.000 0.268 222 L C -1.247 175.640 176.870 0.028 0.000 1.158 222 L CA -1.600 53.191 54.840 -0.081 0.000 0.819 222 L CB 0.227 42.094 42.059 -0.320 0.000 1.112 222 L HN 0.459 nan 8.230 nan 0.000 0.458 223 P HA -0.151 nan 4.420 nan 0.000 0.218 223 P C 0.847 178.211 177.300 0.107 0.000 1.148 223 P CA 1.047 64.203 63.100 0.094 0.000 0.822 223 P CB 0.267 32.037 31.700 0.117 0.000 0.784 224 E N -1.152 119.127 120.200 0.131 0.000 2.338 224 E HA -0.035 4.321 4.350 0.011 0.000 0.197 224 E C 1.450 178.129 176.600 0.132 0.000 1.007 224 E CA 0.905 57.381 56.400 0.127 0.000 0.849 224 E CB -0.665 29.116 29.700 0.135 0.000 0.774 224 E HN 0.145 nan 8.360 nan 0.000 0.506 225 S N -0.790 114.995 115.700 0.141 0.000 2.557 225 S HA 0.019 4.495 4.470 0.011 0.000 0.223 225 S C 1.527 176.257 174.600 0.215 0.000 0.969 225 S CA -0.257 58.071 58.200 0.213 0.000 0.927 225 S CB -0.091 63.277 63.200 0.281 0.000 0.806 225 S HN 0.490 nan 8.310 nan 0.000 0.489 226 C N 2.186 121.561 119.300 0.125 0.000 2.413 226 C HA -0.133 4.334 4.460 0.011 0.000 0.276 226 C C 2.663 177.698 174.990 0.075 0.000 1.236 226 C CA 1.195 60.250 59.018 0.062 0.000 1.735 226 C CB -0.904 26.866 27.740 0.051 0.000 2.031 226 C HN 0.466 nan 8.230 nan 0.000 0.474 227 Q N -0.109 119.769 119.800 0.130 0.000 2.096 227 Q HA -0.197 4.150 4.340 0.011 0.000 0.204 227 Q C 2.117 178.250 176.000 0.221 0.000 0.982 227 Q CA 1.927 57.825 55.803 0.159 0.000 0.850 227 Q CB -1.073 27.809 28.738 0.241 0.000 0.901 227 Q HN 0.828 nan 8.270 nan 0.000 0.422 228 H N 0.720 119.900 119.070 0.183 0.000 2.319 228 H HA -0.067 4.496 4.556 0.011 0.000 0.299 228 H C 2.063 177.516 175.328 0.208 0.000 1.092 228 H CA 1.202 57.387 56.048 0.228 0.000 1.302 228 H CB -0.179 29.748 29.762 0.274 0.000 1.373 228 H HN 0.199 nan 8.280 nan 0.000 0.497 229 L N 0.089 121.484 121.223 0.287 0.000 2.017 229 L HA -0.176 4.171 4.340 0.011 0.000 0.208 229 L C 2.648 179.475 176.870 -0.071 0.000 1.073 229 L CA 1.243 56.059 54.840 -0.041 0.000 0.745 229 L CB -0.380 41.422 42.059 -0.428 0.000 0.894 229 L HN 0.211 nan 8.230 nan 0.000 0.432 230 I N -0.457 120.045 120.570 -0.113 0.000 2.286 230 I HA -0.317 3.860 4.170 0.011 0.000 0.248 230 I C 2.424 178.389 176.117 -0.255 0.000 1.115 230 I CA 1.534 62.703 61.300 -0.218 0.000 1.392 230 I CB -0.390 37.437 38.000 -0.288 0.000 1.065 230 I HN 0.294 nan 8.210 nan 0.000 0.418 231 H N -0.750 118.281 119.070 -0.065 0.000 2.548 231 H HA 0.107 4.669 4.556 0.010 0.000 0.268 231 H C 2.420 177.687 175.328 -0.101 0.000 0.975 231 H CA 1.052 57.045 56.048 -0.092 0.000 1.195 231 H CB -0.178 29.525 29.762 -0.098 0.000 1.397 231 H HN 0.422 nan 8.280 nan 0.000 0.572 232 S N 0.510 116.210 115.700 -0.000 0.000 2.447 232 S HA -0.045 4.432 4.470 0.011 0.000 0.233 232 S C 1.122 175.720 174.600 -0.004 0.000 1.006 232 S CA 0.020 58.218 58.200 -0.003 0.000 0.957 232 S CB -0.628 62.621 63.200 0.082 0.000 0.773 232 S HN 0.165 nan 8.310 nan 0.000 0.507 233 L N 2.298 123.507 121.223 -0.023 0.000 2.485 233 L HA 0.182 4.529 4.340 0.011 0.000 0.275 233 L C 1.128 177.993 176.870 -0.007 0.000 1.207 233 L CA -0.373 54.453 54.840 -0.024 0.000 0.855 233 L CB 0.067 42.095 42.059 -0.051 0.000 1.114 233 L HN 0.225 nan 8.230 nan 0.000 0.485 234 N N 0.019 118.727 118.700 0.014 0.000 2.282 234 N HA 0.043 4.789 4.740 0.011 0.000 0.185 234 N C -0.083 175.481 175.510 0.091 0.000 1.099 234 N CA 0.413 53.485 53.050 0.036 0.000 0.878 234 N CB 0.489 38.997 38.487 0.035 0.000 0.993 234 N HN 0.538 nan 8.380 nan 0.000 0.481 235 H N -0.090 118.962 119.070 -0.029 0.000 3.064 235 H HA 0.149 4.711 4.556 0.010 0.000 0.352 235 H C 0.888 176.191 175.328 -0.041 0.000 1.260 235 H CA -0.446 55.583 56.048 -0.031 0.000 1.160 235 H CB 1.882 31.630 29.762 -0.024 0.000 1.879 235 H HN -0.166 nan 8.280 nan 0.000 0.544 236 I N -0.309 120.131 120.570 -0.217 0.000 2.700 236 I HA -0.109 4.067 4.170 0.011 0.000 0.261 236 I C 1.939 178.085 176.117 0.049 0.000 1.219 236 I CA 0.838 62.077 61.300 -0.102 0.000 1.463 236 I CB -0.226 37.666 38.000 -0.180 0.000 1.092 236 I HN 0.113 nan 8.210 nan 0.000 0.452 237 K N 2.019 122.543 120.400 0.208 0.000 2.362 237 K HA -0.129 4.198 4.320 0.011 0.000 0.200 237 K C 1.513 178.144 176.600 0.051 0.000 1.046 237 K CA 1.172 57.529 56.287 0.116 0.000 0.952 237 K CB -0.017 32.544 32.500 0.103 0.000 0.753 237 K HN 0.549 nan 8.250 nan 0.000 0.466 238 E N -0.042 120.184 120.200 0.043 0.000 2.427 238 E HA 0.046 4.402 4.350 0.011 0.000 0.196 238 E C 0.059 176.648 176.600 -0.018 0.000 1.028 238 E CA -0.026 56.378 56.400 0.006 0.000 0.864 238 E CB 0.228 29.929 29.700 0.003 0.000 0.813 238 E HN 0.218 nan 8.360 nan 0.000 0.514 239 I N 2.977 123.533 120.570 -0.023 0.000 2.379 239 I HA 0.085 4.261 4.170 0.011 0.000 0.290 239 I C -2.227 173.873 176.117 -0.028 0.000 1.063 239 I CA -2.290 58.985 61.300 -0.042 0.000 1.351 239 I CB 0.607 38.572 38.000 -0.059 0.000 1.410 239 I HN -0.268 nan 8.210 nan 0.000 0.505 240 P HA 0.023 nan 4.420 nan 0.000 0.260 240 P C 0.804 178.092 177.300 -0.020 0.000 1.185 240 P CA 0.732 63.821 63.100 -0.019 0.000 0.763 240 P CB 0.587 32.275 31.700 -0.020 0.000 0.776 241 G N 3.259 112.052 108.800 -0.011 0.000 2.339 241 G HA2 -0.189 3.777 3.960 0.011 0.000 0.209 241 G HA3 -0.189 3.777 3.960 0.011 0.000 0.209 241 G C 0.049 174.942 174.900 -0.011 0.000 1.015 241 G CA -0.472 44.619 45.100 -0.014 0.000 0.635 241 G HN 0.488 nan 8.290 nan 0.000 0.499 242 I N 3.063 123.627 120.570 -0.011 0.000 2.291 242 I HA 0.524 4.700 4.170 0.011 0.000 0.292 242 I C 1.316 177.441 176.117 0.015 0.000 1.064 242 I CA 0.053 61.350 61.300 -0.006 0.000 1.269 242 I CB 0.919 38.911 38.000 -0.013 0.000 1.418 242 I HN 0.258 nan 8.210 nan 0.000 0.485 243 G N 3.775 112.586 108.800 0.019 0.000 2.543 243 G HA2 0.034 4.001 3.960 0.011 0.000 0.267 243 G HA3 0.034 4.001 3.960 0.011 0.000 0.267 243 G C 0.333 175.289 174.900 0.093 0.000 1.406 243 G CA -0.173 44.958 45.100 0.051 0.000 1.048 243 G HN 0.557 nan 8.290 nan 0.000 0.548 244 Y N 0.707 120.995 120.300 -0.021 0.000 2.128 244 Y HA -0.138 4.419 4.550 0.011 0.000 0.284 244 Y C 3.002 178.888 175.900 -0.023 0.000 1.154 244 Y CA 3.098 61.183 58.100 -0.025 0.000 1.149 244 Y CB -0.690 37.754 38.460 -0.026 0.000 0.976 244 Y HN 0.464 nan 8.280 nan 0.000 0.505 245 K N -0.245 120.022 120.400 -0.221 0.000 2.062 245 K HA -0.078 4.248 4.320 0.011 0.000 0.205 245 K C 2.042 178.538 176.600 -0.174 0.000 1.051 245 K CA 1.993 58.086 56.287 -0.323 0.000 0.941 245 K CB -1.879 30.483 32.500 -0.230 0.000 0.719 245 K HN 0.638 nan 8.250 nan 0.000 0.440 246 T N -0.911 113.589 114.554 -0.089 0.000 2.812 246 T HA 0.127 4.484 4.350 0.011 0.000 0.264 246 T C 2.393 177.061 174.700 -0.055 0.000 1.042 246 T CA 1.200 63.260 62.100 -0.067 0.000 1.140 246 T CB -0.474 68.367 68.868 -0.045 0.000 0.870 246 T HN 0.501 nan 8.240 nan 0.000 0.445 247 A N 2.405 125.216 122.820 -0.016 0.000 1.892 247 A HA -0.174 4.153 4.320 0.011 0.000 0.218 247 A C 2.419 180.008 177.584 0.009 0.000 1.188 247 A CA 1.549 53.607 52.037 0.035 0.000 0.631 247 A CB -0.510 18.544 19.000 0.090 0.000 0.822 247 A HN 0.270 nan 8.150 nan 0.000 0.447 248 K N -0.285 120.081 120.400 -0.057 0.000 2.026 248 K HA -0.124 4.203 4.320 0.011 0.000 0.208 248 K C 2.153 178.706 176.600 -0.079 0.000 1.048 248 K CA 1.400 57.638 56.287 -0.083 0.000 0.929 248 K CB -1.313 31.072 32.500 -0.192 0.000 0.713 248 K HN 0.614 nan 8.250 nan 0.000 0.439 249 C N 1.063 120.304 119.300 -0.098 0.000 2.393 249 C HA -0.118 4.349 4.460 0.011 0.000 0.276 249 C C 2.880 177.813 174.990 -0.095 0.000 1.215 249 C CA 0.651 59.615 59.018 -0.089 0.000 1.743 249 C CB -1.149 26.536 27.740 -0.090 0.000 2.044 249 C HN 0.378 nan 8.230 nan 0.000 0.464 250 L N 0.433 121.596 121.223 -0.100 0.000 2.083 250 L HA -0.179 4.167 4.340 0.011 0.000 0.209 250 L C 2.608 179.403 176.870 -0.124 0.000 1.083 250 L CA 1.584 56.333 54.840 -0.152 0.000 0.752 250 L CB -0.736 41.234 42.059 -0.148 0.000 0.899 250 L HN 0.447 nan 8.230 nan 0.000 0.433 251 E N 0.155 120.331 120.200 -0.040 0.000 2.012 251 E HA -0.296 4.061 4.350 0.011 0.000 0.197 251 E C 2.330 178.911 176.600 -0.031 0.000 1.007 251 E CA 1.300 57.697 56.400 -0.004 0.000 0.816 251 E CB -0.327 29.391 29.700 0.030 0.000 0.762 251 E HN 0.494 nan 8.360 nan 0.000 0.451 252 A N 1.021 123.818 122.820 -0.037 0.000 1.985 252 A HA -0.231 4.096 4.320 0.011 0.000 0.223 252 A C 2.064 179.628 177.584 -0.032 0.000 1.189 252 A CA 1.591 53.609 52.037 -0.031 0.000 0.658 252 A CB -0.819 18.158 19.000 -0.038 0.000 0.820 252 A HN 0.193 nan 8.150 nan 0.000 0.464 253 L N -1.112 120.064 121.223 -0.078 0.000 2.627 253 L HA 0.238 4.584 4.340 0.011 0.000 0.233 253 L C 1.693 178.540 176.870 -0.038 0.000 1.144 253 L CA 0.572 55.358 54.840 -0.089 0.000 0.892 253 L CB -0.334 41.554 42.059 -0.284 0.000 1.039 253 L HN 0.580 nan 8.230 nan 0.000 0.442 254 G N 0.547 109.335 108.800 -0.019 0.000 2.155 254 G HA2 -0.310 3.657 3.960 0.011 0.000 0.257 254 G HA3 -0.310 3.657 3.960 0.011 0.000 0.257 254 G C 0.257 175.146 174.900 -0.019 0.000 0.983 254 G CA 0.010 45.120 45.100 0.015 0.000 0.676 254 G HN 0.346 nan 8.290 nan 0.000 0.528 255 I N 1.258 121.755 120.570 -0.121 0.000 2.301 255 I HA 0.300 4.477 4.170 0.011 0.000 0.292 255 I C 0.902 176.930 176.117 -0.149 0.000 1.046 255 I CA -0.620 60.583 61.300 -0.162 0.000 1.282 255 I CB 0.818 38.631 38.000 -0.312 0.000 1.409 255 I HN 0.050 nan 8.210 nan 0.000 0.484 256 N N 2.840 121.441 118.700 -0.164 0.000 2.529 256 N HA 0.042 4.788 4.740 0.011 0.000 0.231 256 N C 0.522 175.720 175.510 -0.520 0.000 1.072 256 N CA 0.228 53.096 53.050 -0.303 0.000 0.854 256 N CB 0.446 38.919 38.487 -0.023 0.000 1.465 256 N HN 0.591 nan 8.380 nan 0.000 0.452 257 S N 0.190 115.742 115.700 -0.248 0.000 2.672 257 S HA 0.365 4.842 4.470 0.011 0.000 0.276 257 S C 1.610 176.104 174.600 -0.177 0.000 1.207 257 S CA -0.721 57.368 58.200 -0.184 0.000 1.002 257 S CB 1.762 64.919 63.200 -0.071 0.000 0.998 257 S HN -0.128 nan 8.310 nan 0.000 0.542 258 V N 1.406 121.241 119.914 -0.131 0.000 2.332 258 V HA -0.162 3.964 4.120 0.011 0.000 0.248 258 V C 2.900 178.922 176.094 -0.119 0.000 1.055 258 V CA 2.255 64.459 62.300 -0.159 0.000 1.038 258 V CB -1.058 30.642 31.823 -0.205 0.000 0.651 258 V HN 0.930 nan 8.190 nan 0.000 0.450 259 R N -0.052 120.466 120.500 0.029 0.000 2.091 259 R HA -0.207 4.139 4.340 0.011 0.000 0.238 259 R C 2.106 178.397 176.300 -0.015 0.000 1.136 259 R CA 2.069 58.201 56.100 0.053 0.000 0.959 259 R CB -0.383 29.951 30.300 0.056 0.000 0.856 259 R HN 0.526 nan 8.270 nan 0.000 0.437 260 D N 0.498 120.884 120.400 -0.023 0.000 2.116 260 D HA -0.206 4.440 4.640 0.011 0.000 0.193 260 D C 1.785 178.101 176.300 0.026 0.000 0.998 260 D CA 1.031 55.038 54.000 0.012 0.000 0.836 260 D CB -0.252 40.532 40.800 -0.027 0.000 0.951 260 D HN 0.164 nan 8.370 nan 0.000 0.449 261 L N 0.963 122.143 121.223 -0.071 0.000 2.046 261 L HA -0.157 4.190 4.340 0.011 0.000 0.208 261 L C 2.139 178.966 176.870 -0.072 0.000 1.077 261 L CA 1.684 56.472 54.840 -0.085 0.000 0.747 261 L CB -0.675 41.292 42.059 -0.155 0.000 0.896 261 L HN 0.003 nan 8.230 nan 0.000 0.432 262 Q N -1.074 118.596 119.800 -0.217 0.000 2.084 262 Q HA -0.176 4.171 4.340 0.011 0.000 0.202 262 Q C 1.759 177.769 176.000 0.017 0.000 0.978 262 Q CA 2.237 57.781 55.803 -0.433 0.000 0.844 262 Q CB -0.255 28.040 28.738 -0.739 0.000 0.898 262 Q HN 0.734 nan 8.270 nan 0.000 0.426 263 T N -2.399 112.193 114.554 0.063 0.000 3.129 263 T HA 0.070 4.427 4.350 0.011 0.000 0.251 263 T C 0.299 175.075 174.700 0.127 0.000 1.117 263 T CA -0.336 61.834 62.100 0.117 0.000 1.034 263 T CB -0.132 68.782 68.868 0.076 0.000 0.968 263 T HN 0.032 nan 8.240 nan 0.000 0.526 264 F N 3.107 123.065 119.950 0.014 0.000 2.406 264 F HA 0.451 4.985 4.527 0.011 0.000 0.327 264 F C 0.884 176.700 175.800 0.027 0.000 1.153 264 F CA -0.845 57.161 58.000 0.010 0.000 1.218 264 F CB 0.997 39.992 39.000 -0.008 0.000 1.215 264 F HN 0.081 nan 8.300 nan 0.000 0.570 265 S N 5.845 121.241 115.700 -0.507 0.000 2.509 265 S HA 0.118 4.594 4.470 0.011 0.000 0.287 265 S C -1.710 172.931 174.600 0.068 0.000 1.248 265 S CA -1.030 57.038 58.200 -0.220 0.000 1.089 265 S CB 0.573 63.567 63.200 -0.343 0.000 0.900 265 S HN 0.479 nan 8.310 nan 0.000 0.496 266 P HA -0.117 nan 4.420 nan 0.000 0.216 266 P C 1.284 178.636 177.300 0.086 0.000 1.150 266 P CA 1.197 64.358 63.100 0.102 0.000 0.837 266 P CB 0.126 31.868 31.700 0.069 0.000 0.786 267 K N -0.558 119.872 120.400 0.049 0.000 2.057 267 K HA -0.056 4.271 4.320 0.011 0.000 0.207 267 K C 2.127 178.766 176.600 0.066 0.000 1.049 267 K CA 1.201 57.512 56.287 0.040 0.000 0.931 267 K CB -0.776 31.731 32.500 0.012 0.000 0.714 267 K HN 0.268 nan 8.250 nan 0.000 0.440 268 I N 0.754 121.381 120.570 0.095 0.000 2.286 268 I HA -0.244 3.932 4.170 0.011 0.000 0.245 268 I C 2.391 178.630 176.117 0.203 0.000 1.104 268 I CA 0.534 61.928 61.300 0.157 0.000 1.397 268 I CB -0.244 37.883 38.000 0.210 0.000 1.072 268 I HN 0.002 nan 8.210 nan 0.000 0.417 269 L N 1.063 122.443 121.223 0.262 0.000 2.042 269 L HA -0.229 4.118 4.340 0.011 0.000 0.210 269 L C 2.443 179.360 176.870 0.078 0.000 1.076 269 L CA 1.923 56.856 54.840 0.154 0.000 0.749 269 L CB -0.569 41.593 42.059 0.172 0.000 0.893 269 L HN 0.195 nan 8.230 nan 0.000 0.432 270 E N -0.387 119.859 120.200 0.075 0.000 2.038 270 E HA -0.220 4.137 4.350 0.011 0.000 0.195 270 E C 1.536 178.156 176.600 0.034 0.000 1.000 270 E CA 1.600 58.026 56.400 0.045 0.000 0.803 270 E CB -0.227 29.497 29.700 0.039 0.000 0.750 270 E HN 0.467 nan 8.360 nan 0.000 0.448 271 K N 1.374 121.798 120.400 0.041 0.000 2.862 271 K HA 0.092 4.418 4.320 0.011 0.000 0.229 271 K C 0.828 177.445 176.600 0.029 0.000 1.107 271 K CA 0.696 57.001 56.287 0.030 0.000 1.222 271 K CB 0.007 32.524 32.500 0.029 0.000 1.067 271 K HN 0.159 nan 8.250 nan 0.000 0.464 272 E N -1.293 118.922 120.200 0.025 0.000 2.629 272 E HA 0.232 4.588 4.350 0.011 0.000 0.196 272 E C 0.868 177.465 176.600 -0.005 0.000 0.977 272 E CA 0.087 56.495 56.400 0.014 0.000 1.663 272 E CB 0.432 30.148 29.700 0.028 0.000 2.258 272 E HN 0.263 nan 8.360 nan 0.000 1.079 273 L N 0.398 121.618 121.223 -0.005 0.000 2.858 273 L HA 0.548 4.894 4.340 0.011 0.000 0.251 273 L C 0.495 177.359 176.870 -0.009 0.000 1.149 273 L CA 0.091 54.921 54.840 -0.016 0.000 0.955 273 L CB 1.059 43.104 42.059 -0.024 0.000 1.289 273 L HN 0.310 nan 8.230 nan 0.000 0.542 274 G N 0.700 109.500 108.800 -0.001 0.000 2.705 274 G HA2 -0.244 3.723 3.960 0.011 0.000 0.686 274 G HA3 -0.244 3.723 3.960 0.011 0.000 0.686 274 G C 0.183 175.086 174.900 0.006 0.000 1.285 274 G CA -0.115 44.986 45.100 0.001 0.000 0.800 274 G HN 0.075 nan 8.290 nan 0.000 0.611 275 I N 0.801 121.376 120.570 0.008 0.000 2.286 275 I HA -0.091 4.085 4.170 0.011 0.000 0.248 275 I C 2.719 178.841 176.117 0.008 0.000 1.115 275 I CA 2.611 63.918 61.300 0.011 0.000 1.392 275 I CB -0.104 37.902 38.000 0.009 0.000 1.065 275 I HN 0.848 nan 8.210 nan 0.000 0.418 276 S N -0.190 115.512 115.700 0.003 0.000 2.343 276 S HA -0.170 4.306 4.470 0.011 0.000 0.219 276 S C 2.027 176.627 174.600 -0.001 0.000 1.033 276 S CA 2.007 60.207 58.200 0.001 0.000 1.014 276 S CB -0.543 62.656 63.200 -0.002 0.000 0.915 276 S HN 0.339 nan 8.310 nan 0.000 0.435 277 V N 2.302 122.213 119.914 -0.004 0.000 2.343 277 V HA -0.085 4.042 4.120 0.011 0.000 0.247 277 V C 2.944 179.036 176.094 -0.004 0.000 1.051 277 V CA 1.746 64.041 62.300 -0.008 0.000 1.036 277 V CB -1.466 30.348 31.823 -0.016 0.000 0.654 277 V HN 0.642 nan 8.190 nan 0.000 0.451 278 A N -1.030 121.792 122.820 0.004 0.000 1.873 278 A HA -0.270 4.056 4.320 0.011 0.000 0.215 278 A C 2.205 179.807 177.584 0.029 0.000 1.186 278 A CA 1.931 53.978 52.037 0.015 0.000 0.616 278 A CB -0.492 18.525 19.000 0.028 0.000 0.823 278 A HN 0.553 nan 8.150 nan 0.000 0.442 279 Q N -1.348 118.468 119.800 0.027 0.000 2.311 279 Q HA -0.053 4.293 4.340 0.011 0.000 0.203 279 Q C 2.277 178.296 176.000 0.032 0.000 0.954 279 Q CA 0.928 56.752 55.803 0.035 0.000 0.885 279 Q CB 0.011 28.764 28.738 0.024 0.000 0.963 279 Q HN 0.678 nan 8.270 nan 0.000 0.471 280 R N 0.697 121.207 120.500 0.017 0.000 2.062 280 R HA -0.078 4.268 4.340 0.011 0.000 0.226 280 R C 2.301 178.608 176.300 0.012 0.000 1.125 280 R CA 1.210 57.316 56.100 0.011 0.000 0.966 280 R CB -0.249 30.049 30.300 -0.002 0.000 0.861 280 R HN 0.379 nan 8.270 nan 0.000 0.433 281 I N -1.130 119.443 120.570 0.004 0.000 2.493 281 I HA -0.155 4.022 4.170 0.011 0.000 0.254 281 I C 2.234 178.352 176.117 0.001 0.000 1.160 281 I CA 1.315 62.610 61.300 -0.009 0.000 1.445 281 I CB -0.323 37.660 38.000 -0.028 0.000 1.086 281 I HN 0.254 nan 8.210 nan 0.000 0.433 282 Q N 1.566 121.389 119.800 0.039 0.000 2.083 282 Q HA -0.201 4.145 4.340 0.011 0.000 0.198 282 Q C 2.214 178.321 176.000 0.178 0.000 0.969 282 Q CA 1.502 57.358 55.803 0.087 0.000 0.838 282 Q CB 0.065 28.886 28.738 0.138 0.000 0.900 282 Q HN 0.422 nan 8.270 nan 0.000 0.436 283 K N 0.182 120.676 120.400 0.158 0.000 2.032 283 K HA -0.141 4.185 4.320 0.011 0.000 0.209 283 K C 1.873 178.554 176.600 0.135 0.000 1.048 283 K CA 1.331 57.725 56.287 0.178 0.000 0.927 283 K CB -0.205 32.344 32.500 0.081 0.000 0.712 283 K HN 0.209 nan 8.250 nan 0.000 0.441 284 L N 0.512 121.763 121.223 0.045 0.000 2.079 284 L HA -0.236 4.110 4.340 0.011 0.000 0.210 284 L C 2.386 179.227 176.870 -0.047 0.000 1.081 284 L CA 1.631 56.468 54.840 -0.005 0.000 0.752 284 L CB -0.722 41.319 42.059 -0.031 0.000 0.896 284 L HN 0.350 nan 8.230 nan 0.000 0.433 285 S N -0.435 115.210 115.700 -0.092 0.000 2.447 285 S HA -0.134 4.343 4.470 0.011 0.000 0.233 285 S C 1.613 175.973 174.600 -0.400 0.000 1.006 285 S CA 0.815 58.857 58.200 -0.262 0.000 0.957 285 S CB -0.629 62.371 63.200 -0.334 0.000 0.773 285 S HN 0.378 nan 8.310 nan 0.000 0.507 286 F N 1.965 121.877 119.950 -0.064 0.000 2.811 286 F HA 0.366 4.899 4.527 0.011 0.000 0.301 286 F C 2.044 177.804 175.800 -0.067 0.000 1.151 286 F CA 0.277 58.242 58.000 -0.059 0.000 1.412 286 F CB -0.218 38.768 39.000 -0.024 0.000 1.113 286 F HN 0.423 nan 8.300 nan 0.000 0.579 287 G N 0.527 109.348 108.800 0.035 0.000 2.159 287 G HA2 -0.281 3.686 3.960 0.011 0.000 0.256 287 G HA3 -0.281 3.686 3.960 0.011 0.000 0.256 287 G C -0.005 174.914 174.900 0.032 0.000 0.977 287 G CA -0.241 44.866 45.100 0.011 0.000 0.652 287 G HN 0.392 nan 8.290 nan 0.000 0.531 288 E N 0.312 120.550 120.200 0.063 0.000 2.191 288 E HA 0.568 4.925 4.350 0.011 0.000 0.278 288 E C -0.797 175.812 176.600 0.016 0.000 0.972 288 E CA -0.490 55.935 56.400 0.042 0.000 0.804 288 E CB 1.530 31.262 29.700 0.054 0.000 1.110 288 E HN 0.200 nan 8.360 nan 0.000 0.394 289 D N 2.154 122.551 120.400 -0.005 0.000 2.300 289 D HA 0.017 4.663 4.640 0.011 0.000 0.218 289 D C -0.689 175.590 176.300 -0.035 0.000 1.326 289 D CA -0.508 53.476 54.000 -0.026 0.000 0.942 289 D CB 0.130 40.904 40.800 -0.044 0.000 1.495 289 D HN 0.385 nan 8.370 nan 0.000 0.545 290 N N 1.356 120.038 118.700 -0.031 0.000 2.398 290 N HA 0.011 4.757 4.740 0.011 0.000 0.188 290 N C -0.110 175.372 175.510 -0.047 0.000 1.122 290 N CA -0.174 52.856 53.050 -0.032 0.000 0.866 290 N CB 0.016 38.490 38.487 -0.022 0.000 0.970 290 N HN 0.256 nan 8.380 nan 0.000 0.462 291 S N 0.908 116.569 115.700 -0.065 0.000 2.549 291 S HA 0.257 4.733 4.470 0.011 0.000 0.283 291 S C -2.160 172.383 174.600 -0.096 0.000 1.320 291 S CA -1.133 57.019 58.200 -0.080 0.000 1.058 291 S CB 0.535 63.675 63.200 -0.099 0.000 0.882 291 S HN 0.216 nan 8.310 nan 0.000 0.498 292 P HA 0.204 nan 4.420 nan 0.000 0.274 292 P C -0.573 176.670 177.300 -0.096 0.000 1.231 292 P CA -0.625 62.435 63.100 -0.066 0.000 0.790 292 P CB 0.595 32.273 31.700 -0.038 0.000 0.951 293 V N 3.710 123.578 119.914 -0.078 0.000 2.470 293 V HA 0.062 4.189 4.120 0.011 0.000 0.276 293 V C 0.787 176.867 176.094 -0.023 0.000 1.040 293 V CA 0.021 62.278 62.300 -0.071 0.000 1.008 293 V CB 0.052 31.872 31.823 -0.007 0.000 0.990 293 V HN 0.367 nan 8.190 nan 0.000 0.477 294 I N 5.354 125.915 120.570 -0.016 0.000 2.359 294 I HA 0.291 4.468 4.170 0.011 0.000 0.294 294 I C 0.189 176.327 176.117 0.034 0.000 0.987 294 I CA -0.727 60.577 61.300 0.007 0.000 1.225 294 I CB 1.640 39.641 38.000 0.001 0.000 1.366 294 I HN 0.485 nan 8.210 nan 0.000 0.466 295 L N 5.720 126.965 121.223 0.037 0.000 2.597 295 L HA 0.013 4.360 4.340 0.011 0.000 0.271 295 L C 1.262 178.165 176.870 0.054 0.000 1.157 295 L CA 0.337 55.207 54.840 0.049 0.000 0.928 295 L CB 0.749 42.834 42.059 0.043 0.000 1.216 295 L HN 0.715 nan 8.230 nan 0.000 0.481 296 S N 3.687 119.427 115.700 0.068 0.000 2.371 296 S HA 0.050 4.526 4.470 0.011 0.000 0.224 296 S C 1.133 175.783 174.600 0.083 0.000 1.029 296 S CA 0.615 58.860 58.200 0.076 0.000 0.978 296 S CB -0.244 63.008 63.200 0.087 0.000 0.833 296 S HN 1.119 nan 8.310 nan 0.000 0.466 297 G N 1.874 110.729 108.800 0.091 0.000 2.575 297 G HA2 -0.242 3.725 3.960 0.011 0.000 0.267 297 G HA3 -0.242 3.725 3.960 0.011 0.000 0.267 297 G C -2.786 172.178 174.900 0.106 0.000 1.264 297 G CA -0.359 44.793 45.100 0.087 0.000 0.935 297 G HN 0.390 nan 8.290 nan 0.000 0.568 298 P HA 0.388 nan 4.420 nan 0.000 0.274 298 P C -2.166 175.146 177.300 0.020 0.000 1.231 298 P CA -0.975 62.137 63.100 0.019 0.000 0.790 298 P CB 0.061 31.773 31.700 0.020 0.000 0.951 299 P HA 0.081 nan 4.420 nan 0.000 0.269 299 P C 0.418 177.666 177.300 -0.086 0.000 1.215 299 P CA 0.064 63.100 63.100 -0.106 0.000 0.780 299 P CB 0.519 31.982 31.700 -0.395 0.000 0.898 300 Q N -0.321 119.456 119.800 -0.038 0.000 2.398 300 Q HA 0.093 4.439 4.340 0.011 0.000 0.204 300 Q C 0.587 176.617 176.000 0.051 0.000 0.932 300 Q CA 0.714 56.531 55.803 0.025 0.000 0.916 300 Q CB -0.010 28.751 28.738 0.039 0.000 1.024 300 Q HN 0.662 nan 8.270 nan 0.000 0.504 301 S N -1.023 114.659 115.700 -0.031 0.000 2.625 301 S HA 0.739 5.215 4.470 0.011 0.000 0.271 301 S C -1.097 173.440 174.600 -0.105 0.000 1.161 301 S CA -0.886 57.360 58.200 0.077 0.000 0.820 301 S CB 1.169 64.432 63.200 0.105 0.000 1.137 301 S HN 0.008 nan 8.310 nan 0.000 0.470 302 F N 1.442 121.502 119.950 0.183 0.000 2.617 302 F HA 0.715 5.249 4.527 0.011 0.000 0.325 302 F C 0.294 176.223 175.800 0.215 0.000 1.179 302 F CA -0.143 57.971 58.000 0.192 0.000 0.965 302 F CB 2.363 41.468 39.000 0.174 0.000 1.232 302 F HN 0.959 nan 8.300 nan 0.000 0.461 303 S N 2.156 118.043 115.700 0.311 0.000 2.661 303 S HA 0.865 5.341 4.470 0.011 0.000 0.285 303 S C -1.315 173.414 174.600 0.215 0.000 1.138 303 S CA -0.837 57.511 58.200 0.246 0.000 0.855 303 S CB 3.005 66.304 63.200 0.165 0.000 1.136 303 S HN 0.553 nan 8.310 nan 0.000 0.484 304 E N -0.017 120.288 120.200 0.176 0.000 2.383 304 E HA 0.507 4.863 4.350 0.011 0.000 0.275 304 E C -1.414 175.257 176.600 0.118 0.000 0.918 304 E CA -0.694 55.795 56.400 0.147 0.000 0.764 304 E CB 2.577 32.366 29.700 0.148 0.000 1.252 304 E HN 0.747 nan 8.360 nan 0.000 0.449 305 E N 0.695 120.958 120.200 0.105 0.000 2.367 305 E HA 0.386 4.743 4.350 0.011 0.000 0.273 305 E C -1.785 174.876 176.600 0.102 0.000 0.903 305 E CA -0.664 55.789 56.400 0.089 0.000 0.764 305 E CB 2.147 31.885 29.700 0.063 0.000 1.252 305 E HN 0.249 nan 8.360 nan 0.000 0.446 306 D N 0.510 120.978 120.400 0.113 0.000 2.970 306 D HA 0.281 4.928 4.640 0.011 0.000 0.230 306 D C -1.613 174.727 176.300 0.066 0.000 1.276 306 D CA -0.157 53.946 54.000 0.171 0.000 0.910 306 D CB 1.976 42.952 40.800 0.292 0.000 1.590 306 D HN 0.193 nan 8.370 nan 0.000 0.551 307 S N 2.215 117.936 115.700 0.035 0.000 2.549 307 S HA 0.902 5.378 4.470 0.011 0.000 0.297 307 S C -1.335 173.276 174.600 0.019 0.000 1.115 307 S CA -0.519 57.583 58.200 -0.163 0.000 1.059 307 S CB 0.310 63.488 63.200 -0.037 0.000 1.046 307 S HN 0.334 nan 8.310 nan 0.000 0.506 308 F N 0.768 120.755 119.950 0.060 0.000 2.922 308 F HA 0.398 4.932 4.527 0.011 0.000 0.341 308 F C -0.963 174.866 175.800 0.048 0.000 1.140 308 F CA -1.041 56.990 58.000 0.053 0.000 1.203 308 F CB 0.263 39.290 39.000 0.045 0.000 1.491 308 F HN 0.211 nan 8.300 nan 0.000 0.670 309 K N 4.118 124.606 120.400 0.146 0.000 2.273 309 K HA 0.374 4.701 4.320 0.011 0.000 0.287 309 K C -0.119 176.549 176.600 0.112 0.000 1.089 309 K CA -0.265 56.066 56.287 0.073 0.000 0.909 309 K CB 1.006 33.522 32.500 0.026 0.000 1.123 309 K HN 0.890 nan 8.250 nan 0.000 0.473 310 K N -0.196 120.281 120.400 0.127 0.000 3.510 310 K HA -0.151 4.175 4.320 0.011 0.000 0.280 310 K C 0.636 177.356 176.600 0.198 0.000 1.307 310 K CA 0.685 57.050 56.287 0.130 0.000 0.955 310 K CB -1.878 30.670 32.500 0.079 0.000 1.363 310 K HN 0.621 nan 8.250 nan 0.000 0.492 311 C N 1.084 120.601 119.300 0.363 0.000 2.539 311 C HA 0.099 4.565 4.460 0.011 0.000 0.268 311 C C 1.369 176.433 174.990 0.124 0.000 1.395 311 C CA 0.385 59.553 59.018 0.250 0.000 1.757 311 C CB -0.295 27.555 27.740 0.182 0.000 1.851 311 C HN 0.509 nan 8.230 nan 0.000 0.545 312 S N 1.259 117.204 115.700 0.408 0.000 2.592 312 S HA 0.179 4.655 4.470 0.011 0.000 0.305 312 S C 1.399 176.119 174.600 0.200 0.000 1.118 312 S CA 0.270 58.658 58.200 0.313 0.000 1.075 312 S CB 0.262 63.841 63.200 0.632 0.000 1.107 312 S HN 0.617 nan 8.310 nan 0.000 0.503 313 S N 3.877 119.644 115.700 0.111 0.000 2.407 313 S HA -0.151 4.326 4.470 0.011 0.000 0.235 313 S C 0.421 175.089 174.600 0.113 0.000 1.036 313 S CA 1.588 59.842 58.200 0.090 0.000 1.013 313 S CB -0.727 62.504 63.200 0.052 0.000 0.820 313 S HN 0.927 nan 8.310 nan 0.000 0.476 314 E N -1.571 118.736 120.200 0.180 0.000 2.317 314 E HA 0.025 4.382 4.350 0.011 0.000 0.296 314 E C 0.088 176.857 176.600 0.283 0.000 1.050 314 E CA 0.340 56.881 56.400 0.235 0.000 0.860 314 E CB -1.779 27.980 29.700 0.100 0.000 1.309 314 E HN 1.016 nan 8.360 nan 0.000 0.410 315 V N -2.477 117.609 119.914 0.286 0.000 5.489 315 V HA -0.017 4.110 4.120 0.011 0.000 0.128 315 V C 1.533 177.640 176.094 0.021 0.000 1.242 315 V CA 1.332 63.736 62.300 0.174 0.000 0.670 315 V CB -1.163 30.735 31.823 0.124 0.000 0.766 315 V HN 0.196 nan 8.190 nan 0.000 0.678 316 E N 0.821 121.029 120.200 0.014 0.000 2.187 316 E HA 0.291 4.647 4.350 0.011 0.000 0.199 316 E C 1.445 177.990 176.600 -0.092 0.000 1.004 316 E CA 2.395 58.774 56.400 -0.035 0.000 0.813 316 E CB -0.565 29.119 29.700 -0.027 0.000 0.736 316 E HN 2.667 nan 8.360 nan 0.000 0.468 317 A N 0.321 123.076 122.820 -0.108 0.000 2.444 317 A HA 0.560 4.886 4.320 0.011 0.000 0.332 317 A C 0.825 178.235 177.584 -0.291 0.000 1.430 317 A CA 0.267 52.201 52.037 -0.171 0.000 0.975 317 A CB 0.200 19.098 19.000 -0.170 0.000 1.147 317 A HN 0.441 nan 8.150 nan 0.000 0.524 318 K N 1.335 121.575 120.400 -0.266 0.000 2.598 318 K HA 0.093 4.419 4.320 0.011 0.000 0.214 318 K C 0.898 177.403 176.600 -0.160 0.000 1.575 318 K CA 0.386 56.499 56.287 -0.291 0.000 1.042 318 K CB -0.194 32.106 32.500 -0.334 0.000 1.338 318 K HN 0.386 nan 8.250 nan 0.000 0.590 319 N N 1.427 120.048 118.700 -0.131 0.000 2.133 319 N HA -0.176 4.570 4.740 0.011 0.000 0.193 319 N C 1.316 176.782 175.510 -0.073 0.000 1.012 319 N CA 1.842 54.838 53.050 -0.090 0.000 0.871 319 N CB 0.143 38.578 38.487 -0.086 0.000 1.011 319 N HN 0.124 nan 8.380 nan 0.000 0.435 320 K N 0.335 120.680 120.400 -0.090 0.000 2.057 320 K HA -0.058 4.269 4.320 0.011 0.000 0.207 320 K C 2.007 178.603 176.600 -0.005 0.000 1.049 320 K CA 0.881 57.139 56.287 -0.048 0.000 0.931 320 K CB -0.482 31.981 32.500 -0.062 0.000 0.714 320 K HN 0.396 nan 8.250 nan 0.000 0.440 321 I N 1.371 121.920 120.570 -0.035 0.000 2.252 321 I HA -0.234 3.943 4.170 0.011 0.000 0.245 321 I C 2.174 178.292 176.117 0.002 0.000 1.102 321 I CA 1.103 62.395 61.300 -0.013 0.000 1.385 321 I CB -0.201 37.760 38.000 -0.065 0.000 1.064 321 I HN 0.238 nan 8.210 nan 0.000 0.414 322 E N 0.676 120.864 120.200 -0.019 0.000 2.058 322 E HA -0.252 4.105 4.350 0.011 0.000 0.194 322 E C 2.020 178.629 176.600 0.014 0.000 0.997 322 E CA 1.220 57.618 56.400 -0.003 0.000 0.801 322 E CB -0.192 29.495 29.700 -0.021 0.000 0.746 322 E HN 0.533 nan 8.360 nan 0.000 0.450 323 E N 0.891 121.097 120.200 0.010 0.000 2.038 323 E HA -0.191 4.165 4.350 0.011 0.000 0.195 323 E C 2.404 179.034 176.600 0.049 0.000 1.000 323 E CA 0.890 57.304 56.400 0.024 0.000 0.803 323 E CB -0.263 29.448 29.700 0.018 0.000 0.750 323 E HN 0.259 nan 8.360 nan 0.000 0.448 324 L N 0.552 121.813 121.223 0.064 0.000 2.013 324 L HA -0.250 4.097 4.340 0.011 0.000 0.212 324 L C 2.608 179.549 176.870 0.117 0.000 1.073 324 L CA 0.696 55.592 54.840 0.094 0.000 0.753 324 L CB -0.477 41.642 42.059 0.100 0.000 0.890 324 L HN 0.146 nan 8.230 nan 0.000 0.432 325 L N -0.082 121.207 121.223 0.110 0.000 2.012 325 L HA -0.208 4.139 4.340 0.011 0.000 0.210 325 L C 2.751 179.687 176.870 0.110 0.000 1.073 325 L CA 2.171 57.102 54.840 0.151 0.000 0.748 325 L CB -1.235 40.896 42.059 0.121 0.000 0.891 325 L HN 0.219 nan 8.230 nan 0.000 0.431 326 A N -2.181 120.677 122.820 0.063 0.000 1.902 326 A HA -0.211 4.115 4.320 0.011 0.000 0.217 326 A C 2.554 180.151 177.584 0.023 0.000 1.181 326 A CA 2.006 54.061 52.037 0.030 0.000 0.623 326 A CB -0.897 18.113 19.000 0.018 0.000 0.818 326 A HN 0.416 nan 8.150 nan 0.000 0.443 327 S N -0.469 115.255 115.700 0.041 0.000 2.353 327 S HA -0.117 4.359 4.470 0.011 0.000 0.222 327 S C 1.900 176.525 174.600 0.042 0.000 1.035 327 S CA 1.517 59.742 58.200 0.042 0.000 1.025 327 S CB -0.470 62.768 63.200 0.064 0.000 0.902 327 S HN 0.496 nan 8.310 nan 0.000 0.440 328 L N 0.607 121.883 121.223 0.088 0.000 2.042 328 L HA -0.165 4.182 4.340 0.011 0.000 0.210 328 L C 2.299 179.102 176.870 -0.111 0.000 1.076 328 L CA 0.911 55.803 54.840 0.086 0.000 0.749 328 L CB -0.488 41.754 42.059 0.304 0.000 0.893 328 L HN 0.285 nan 8.230 nan 0.000 0.432 329 L N -0.097 121.057 121.223 -0.114 0.000 2.043 329 L HA -0.276 4.070 4.340 0.011 0.000 0.212 329 L C 2.401 179.151 176.870 -0.200 0.000 1.075 329 L CA 1.637 56.346 54.840 -0.219 0.000 0.752 329 L CB -0.862 41.128 42.059 -0.114 0.000 0.891 329 L HN 0.323 nan 8.230 nan 0.000 0.432 330 N N -0.578 118.050 118.700 -0.120 0.000 2.223 330 N HA -0.170 4.577 4.740 0.011 0.000 0.185 330 N C 1.992 177.425 175.510 -0.127 0.000 1.016 330 N CA 1.128 54.117 53.050 -0.102 0.000 0.863 330 N CB 0.117 38.571 38.487 -0.055 0.000 0.983 330 N HN 0.351 nan 8.380 nan 0.000 0.429 331 R N -0.096 120.320 120.500 -0.140 0.000 2.057 331 R HA 0.042 4.388 4.340 0.011 0.000 0.224 331 R C 2.162 178.232 176.300 -0.384 0.000 1.136 331 R CA 0.525 56.541 56.100 -0.140 0.000 0.968 331 R CB -0.633 29.672 30.300 0.009 0.000 0.863 331 R HN 0.018 nan 8.270 nan 0.000 0.433 332 V N 1.192 120.733 119.914 -0.622 0.000 2.407 332 V HA -0.318 3.809 4.120 0.011 0.000 0.248 332 V C 2.559 178.329 176.094 -0.541 0.000 1.055 332 V CA 1.656 63.409 62.300 -0.912 0.000 1.049 332 V CB -0.269 30.993 31.823 -0.934 0.000 0.662 332 V HN 0.530 nan 8.190 nan 0.000 0.455 333 C N -0.395 118.682 119.300 -0.372 0.000 2.994 333 C HA -0.229 4.238 4.460 0.011 0.000 0.292 333 C C 2.826 177.705 174.990 -0.185 0.000 1.228 333 C CA 1.676 60.553 59.018 -0.235 0.000 1.790 333 C CB -1.180 26.453 27.740 -0.178 0.000 2.061 333 C HN 0.631 nan 8.230 nan 0.000 0.440 334 Q N 0.289 120.000 119.800 -0.149 0.000 2.305 334 Q HA -0.337 4.010 4.340 0.011 0.000 0.219 334 Q C 1.519 177.466 176.000 -0.089 0.000 1.024 334 Q CA 2.817 58.558 55.803 -0.102 0.000 0.958 334 Q CB -1.028 27.661 28.738 -0.082 0.000 1.005 334 Q HN 0.927 nan 8.270 nan 0.000 0.418 335 D N -1.852 118.475 120.400 -0.122 0.000 2.183 335 D HA -0.057 4.590 4.640 0.011 0.000 0.203 335 D C 1.412 177.687 176.300 -0.042 0.000 0.969 335 D CA 2.118 56.083 54.000 -0.058 0.000 0.842 335 D CB 0.027 40.813 40.800 -0.022 0.000 0.957 335 D HN 0.368 nan 8.370 nan 0.000 0.484 336 G N -0.390 108.371 108.800 -0.065 0.000 2.850 336 G HA2 -0.286 3.681 3.960 0.011 0.000 0.207 336 G HA3 -0.286 3.681 3.960 0.011 0.000 0.207 336 G C 0.338 175.220 174.900 -0.029 0.000 1.302 336 G CA -0.027 45.049 45.100 -0.040 0.000 0.832 336 G HN 0.504 nan 8.290 nan 0.000 0.543 337 R N 1.270 121.764 120.500 -0.010 0.000 2.801 337 R HA 0.612 4.958 4.340 0.011 0.000 0.273 337 R C 0.325 176.620 176.300 -0.009 0.000 1.080 337 R CA 0.849 56.956 56.100 0.012 0.000 1.197 337 R CB 0.087 30.415 30.300 0.045 0.000 1.109 337 R HN 0.874 nan 8.270 nan 0.000 0.535 338 K N 1.242 121.669 120.400 0.045 0.000 2.371 338 K HA 0.468 4.795 4.320 0.011 0.000 0.251 338 K C -2.797 173.912 176.600 0.182 0.000 0.934 338 K CA -2.152 54.165 56.287 0.050 0.000 0.798 338 K CB 1.220 33.747 32.500 0.045 0.000 1.204 338 K HN 0.578 nan 8.250 nan 0.000 0.427 339 P HA 0.372 nan 4.420 nan 0.000 0.284 339 P C -0.543 176.957 177.300 0.333 0.000 1.253 339 P CA -0.020 63.242 63.100 0.270 0.000 0.800 339 P CB 0.681 32.556 31.700 0.292 0.000 0.961 340 H N -0.215 118.929 119.070 0.124 0.000 2.755 340 H HA 0.208 4.770 4.556 0.011 0.000 0.273 340 H C -0.133 175.254 175.328 0.099 0.000 1.055 340 H CA 0.091 56.197 56.048 0.097 0.000 1.191 340 H CB 0.991 30.794 29.762 0.068 0.000 1.536 340 H HN 0.374 nan 8.280 nan 0.000 0.529 341 T N 1.082 115.772 114.554 0.226 0.000 2.900 341 T HA 0.352 4.708 4.350 0.011 0.000 0.295 341 T C -0.924 173.825 174.700 0.081 0.000 1.044 341 T CA -0.499 61.681 62.100 0.132 0.000 0.995 341 T CB 3.066 71.999 68.868 0.108 0.000 1.072 341 T HN -0.090 nan 8.240 nan 0.000 0.473 342 V N 2.038 121.937 119.914 -0.025 0.000 2.823 342 V HA 0.844 4.971 4.120 0.011 0.000 0.312 342 V C -0.944 175.073 176.094 -0.128 0.000 1.072 342 V CA -0.863 61.314 62.300 -0.206 0.000 0.937 342 V CB 1.999 33.624 31.823 -0.330 0.000 1.013 342 V HN 0.828 nan 8.190 nan 0.000 0.430 343 R N 4.068 124.470 120.500 -0.162 0.000 2.725 343 R HA 0.690 5.037 4.340 0.011 0.000 0.277 343 R C -2.314 173.944 176.300 -0.070 0.000 0.987 343 R CA -0.716 55.339 56.100 -0.075 0.000 0.901 343 R CB 2.015 32.297 30.300 -0.031 0.000 1.207 343 R HN 0.647 nan 8.270 nan 0.000 0.463 344 L N 4.285 125.496 121.223 -0.019 0.000 2.333 344 L HA 0.540 4.887 4.340 0.011 0.000 0.280 344 L C -0.993 175.896 176.870 0.032 0.000 1.004 344 L CA -0.340 54.512 54.840 0.020 0.000 0.820 344 L CB 1.929 44.024 42.059 0.061 0.000 1.247 344 L HN 0.546 nan 8.230 nan 0.000 0.416 345 I N 4.769 125.365 120.570 0.044 0.000 2.569 345 I HA 0.590 4.766 4.170 0.011 0.000 0.296 345 I C -0.399 175.748 176.117 0.050 0.000 1.028 345 I CA -0.389 60.932 61.300 0.035 0.000 1.082 345 I CB 1.844 39.861 38.000 0.027 0.000 1.264 345 I HN 0.460 nan 8.210 nan 0.000 0.429 346 I N 2.441 123.028 120.570 0.028 0.000 2.969 346 I HA 0.716 4.893 4.170 0.011 0.000 0.307 346 I C -1.112 175.001 176.117 -0.007 0.000 1.149 346 I CA -0.843 60.472 61.300 0.026 0.000 1.008 346 I CB 2.278 40.293 38.000 0.025 0.000 1.232 346 I HN 0.575 nan 8.210 nan 0.000 0.435 347 R N 3.022 123.507 120.500 -0.025 0.000 2.807 347 R HA 0.689 5.036 4.340 0.011 0.000 0.276 347 R C -1.419 174.862 176.300 -0.031 0.000 0.979 347 R CA -0.759 55.320 56.100 -0.036 0.000 0.928 347 R CB 2.490 32.758 30.300 -0.054 0.000 1.191 347 R HN 0.907 nan 8.270 nan 0.000 0.471 348 R N 0.398 120.885 120.500 -0.023 0.000 2.888 348 R HA 0.424 4.771 4.340 0.011 0.000 0.266 348 R C -0.053 176.241 176.300 -0.011 0.000 1.020 348 R CA -0.249 55.844 56.100 -0.011 0.000 0.963 348 R CB 0.950 31.243 30.300 -0.011 0.000 1.197 348 R HN 0.590 nan 8.270 nan 0.000 0.481 349 Y N -0.181 120.120 120.300 0.000 0.000 2.455 349 Y HA 0.556 5.113 4.550 0.011 0.000 0.398 349 Y C 1.498 177.396 175.900 -0.003 0.000 1.386 349 Y CA 0.117 58.217 58.100 -0.000 0.000 1.816 349 Y CB -0.623 37.844 38.460 0.013 0.000 1.740 349 Y HN 0.965 nan 8.280 nan 0.000 0.612 350 S N -2.069 113.629 115.700 -0.003 0.000 4.167 350 S HA 0.396 4.873 4.470 0.011 0.000 0.227 350 S C 0.854 175.450 174.600 -0.008 0.000 1.863 350 S CA 1.291 59.489 58.200 -0.004 0.000 4.242 350 S CB -1.926 61.272 63.200 -0.003 0.000 0.205 350 S HN 2.778 nan 8.310 nan 0.000 0.455 351 S N 0.271 115.967 115.700 -0.008 0.000 2.751 351 S HA 0.829 5.305 4.470 0.011 0.000 0.310 351 S C 0.489 175.083 174.600 -0.009 0.000 1.128 351 S CA 1.270 59.464 58.200 -0.009 0.000 0.931 351 S CB 0.587 63.783 63.200 -0.007 0.000 1.177 351 S HN 2.083 nan 8.310 nan 0.000 0.530 352 E N -0.133 120.061 120.200 -0.009 0.000 2.441 352 E HA 0.420 4.777 4.350 0.011 0.000 0.210 352 E C 0.702 177.303 176.600 0.001 0.000 1.306 352 E CA 0.232 56.628 56.400 -0.007 0.000 1.307 352 E CB -1.962 27.733 29.700 -0.008 0.000 1.297 352 E HN 1.074 nan 8.360 nan 0.000 0.440 353 K N 0.262 120.662 120.400 0.000 0.000 1.964 353 K HA 0.203 4.530 4.320 0.011 0.000 0.206 353 K C 1.361 177.967 176.600 0.010 0.000 1.151 353 K CA 1.038 57.328 56.287 0.004 0.000 1.269 353 K CB -2.398 30.102 32.500 -0.001 0.000 1.112 353 K HN 1.080 nan 8.250 nan 0.000 0.231 354 H N -1.844 117.240 119.070 0.022 0.000 2.472 354 H HA 0.036 4.599 4.556 0.011 0.000 0.296 354 H C 1.093 176.446 175.328 0.042 0.000 1.120 354 H CA 2.647 58.718 56.048 0.037 0.000 1.250 354 H CB -0.870 28.935 29.762 0.071 0.000 1.366 354 H HN 1.377 nan 8.280 nan 0.000 0.524 355 Y N -2.330 117.990 120.300 0.033 0.000 2.536 355 Y HA 0.625 5.182 4.550 0.011 0.000 0.347 355 Y C 1.014 176.920 175.900 0.011 0.000 1.000 355 Y CA -1.743 56.373 58.100 0.026 0.000 1.051 355 Y CB 1.309 39.788 38.460 0.033 0.000 1.259 355 Y HN 1.193 nan 8.280 nan 0.000 0.468 356 G N 2.200 111.004 108.800 0.006 0.000 2.243 356 G HA2 0.324 4.291 3.960 0.011 0.000 0.231 356 G HA3 0.324 4.291 3.960 0.011 0.000 0.231 356 G C -0.877 174.019 174.900 -0.006 0.000 2.559 356 G CA -0.681 44.419 45.100 -0.001 0.000 1.110 356 G HN 1.025 nan 8.290 nan 0.000 0.618 357 R N 0.311 120.808 120.500 -0.005 0.000 2.596 357 R HA 0.824 5.170 4.340 0.011 0.000 0.267 357 R C -0.337 175.958 176.300 -0.008 0.000 1.026 357 R CA -0.821 55.274 56.100 -0.008 0.000 1.087 357 R CB 1.722 32.020 30.300 -0.004 0.000 1.132 357 R HN 0.360 nan 8.270 nan 0.000 0.531 358 E N 0.238 120.432 120.200 -0.010 0.000 2.317 358 E HA 0.370 4.726 4.350 0.011 0.000 0.270 358 E C -1.321 175.275 176.600 -0.006 0.000 0.885 358 E CA -0.777 55.616 56.400 -0.012 0.000 0.760 358 E CB 2.481 32.166 29.700 -0.024 0.000 1.227 358 E HN 0.681 nan 8.360 nan 0.000 0.434 359 S N 1.861 117.558 115.700 -0.005 0.000 2.549 359 S HA 0.697 5.174 4.470 0.011 0.000 0.280 359 S C -0.837 173.761 174.600 -0.002 0.000 1.109 359 S CA -1.217 56.983 58.200 0.001 0.000 0.905 359 S CB 1.735 64.938 63.200 0.006 0.000 1.081 359 S HN 0.265 nan 8.310 nan 0.000 0.477 360 R N 1.464 121.965 120.500 0.001 0.000 2.534 360 R HA 0.528 4.874 4.340 0.011 0.000 0.301 360 R C -0.916 175.385 176.300 0.001 0.000 0.961 360 R CA -0.463 55.638 56.100 0.001 0.000 0.871 360 R CB 1.609 31.910 30.300 0.003 0.000 1.170 360 R HN 0.905 nan 8.270 nan 0.000 0.446 361 Q N 1.919 121.720 119.800 0.003 0.000 2.342 361 Q HA 0.673 5.020 4.340 0.011 0.000 0.267 361 Q C -1.039 174.965 176.000 0.006 0.000 1.038 361 Q CA -0.623 55.181 55.803 0.002 0.000 0.832 361 Q CB 1.723 30.466 28.738 0.009 0.000 1.323 361 Q HN 0.871 nan 8.270 nan 0.000 0.448 362 C N 1.032 120.335 119.300 0.005 0.000 3.086 362 C HA 0.747 5.213 4.460 0.011 0.000 0.311 362 C C -2.801 172.203 174.990 0.023 0.000 1.260 362 C CA -2.034 56.993 59.018 0.015 0.000 1.426 362 C CB 1.035 28.782 27.740 0.013 0.000 1.826 362 C HN 0.655 nan 8.230 nan 0.000 0.474 363 P HA 0.287 nan 4.420 nan 0.000 0.268 363 P C -0.575 176.746 177.300 0.035 0.000 1.208 363 P CA 0.220 63.349 63.100 0.048 0.000 0.777 363 P CB 0.348 32.077 31.700 0.047 0.000 0.875 364 I N 3.620 124.213 120.570 0.039 0.000 2.365 364 I HA 0.237 4.414 4.170 0.011 0.000 0.291 364 I C -1.913 174.198 176.117 -0.010 0.000 1.004 364 I CA -2.326 58.990 61.300 0.027 0.000 1.311 364 I CB 1.135 39.166 38.000 0.053 0.000 1.401 364 I HN 0.221 nan 8.210 nan 0.000 0.491 365 P HA 0.061 nan 4.420 nan 0.000 0.269 365 P C 0.475 177.747 177.300 -0.047 0.000 1.209 365 P CA -0.205 62.885 63.100 -0.017 0.000 0.776 365 P CB 0.654 32.351 31.700 -0.005 0.000 0.876 366 S N 0.265 115.934 115.700 -0.051 0.000 2.399 366 S HA -0.265 4.211 4.470 0.011 0.000 0.231 366 S C 2.038 176.606 174.600 -0.053 0.000 1.022 366 S CA 1.642 59.798 58.200 -0.073 0.000 0.983 366 S CB -1.878 61.293 63.200 -0.048 0.000 0.803 366 S HN 0.708 nan 8.310 nan 0.000 0.480 367 H N 1.563 120.614 119.070 -0.031 0.000 2.289 367 H HA -0.008 4.554 4.556 0.011 0.000 0.296 367 H C 2.648 177.959 175.328 -0.027 0.000 1.091 367 H CA 2.465 58.499 56.048 -0.023 0.000 1.274 367 H CB -1.222 28.532 29.762 -0.013 0.000 1.364 367 H HN 0.646 nan 8.280 nan 0.000 0.490 368 V N -0.995 118.903 119.914 -0.026 0.000 3.217 368 V HA 0.044 4.170 4.120 0.011 0.000 0.264 368 V C 2.263 178.337 176.094 -0.033 0.000 1.135 368 V CA 1.410 63.699 62.300 -0.019 0.000 1.142 368 V CB -0.728 31.096 31.823 0.001 0.000 0.754 368 V HN 0.688 nan 8.190 nan 0.000 0.484 369 I N -0.322 120.210 120.570 -0.064 0.000 2.110 369 I HA -0.104 4.073 4.170 0.011 0.000 0.236 369 I C 2.082 178.159 176.117 -0.066 0.000 1.068 369 I CA 1.148 62.394 61.300 -0.089 0.000 1.333 369 I CB -0.305 37.589 38.000 -0.176 0.000 1.054 369 I HN 0.347 nan 8.210 nan 0.000 0.402 380 M N 1.412 121.016 119.600 0.007 0.000 2.059 380 M HA -0.128 4.358 4.480 0.011 0.000 0.259 380 M C 2.484 178.795 176.300 0.019 0.000 1.072 380 M CA 2.784 58.095 55.300 0.018 0.000 1.117 380 M CB -0.488 32.117 32.600 0.008 0.000 1.320 380 M HN 0.846 nan 8.290 nan 0.000 0.408 381 T N -1.056 113.503 114.554 0.009 0.000 2.684 381 T HA -0.063 4.294 4.350 0.011 0.000 0.267 381 T C -0.895 173.812 174.700 0.011 0.000 1.036 381 T CA 1.100 63.204 62.100 0.006 0.000 1.148 381 T CB -2.197 66.671 68.868 0.000 0.000 0.863 381 T HN 0.242 nan 8.240 nan 0.000 0.436 382 P HA 0.059 nan 4.420 nan 0.000 0.221 382 P C 1.675 178.991 177.300 0.027 0.000 1.150 382 P CA 0.820 63.930 63.100 0.016 0.000 0.800 382 P CB -0.176 31.532 31.700 0.014 0.000 0.787 383 M N -0.562 119.063 119.600 0.041 0.000 2.123 383 M HA -0.070 4.416 4.480 0.011 0.000 0.263 383 M C 2.230 178.556 176.300 0.043 0.000 1.069 383 M CA 1.157 56.496 55.300 0.065 0.000 1.133 383 M CB -1.541 31.131 32.600 0.120 0.000 1.356 383 M HN -0.186 nan 8.290 nan 0.000 0.415 384 V N 0.697 120.630 119.914 0.032 0.000 2.282 384 V HA -0.300 3.827 4.120 0.011 0.000 0.249 384 V C 1.992 178.088 176.094 0.003 0.000 1.057 384 V CA 2.284 64.590 62.300 0.010 0.000 1.032 384 V CB -0.847 30.976 31.823 -0.001 0.000 0.645 384 V HN 0.360 nan 8.190 nan 0.000 0.447 385 D N -0.554 119.852 120.400 0.009 0.000 2.183 385 D HA -0.062 4.584 4.640 0.011 0.000 0.203 385 D C 2.084 178.396 176.300 0.020 0.000 0.969 385 D CA 1.361 55.368 54.000 0.011 0.000 0.842 385 D CB -0.108 40.697 40.800 0.010 0.000 0.957 385 D HN 0.403 nan 8.370 nan 0.000 0.484 386 I N 0.484 121.066 120.570 0.021 0.000 2.163 386 I HA -0.190 3.986 4.170 0.011 0.000 0.243 386 I C 2.485 178.617 176.117 0.026 0.000 1.085 386 I CA 1.251 62.564 61.300 0.021 0.000 1.347 386 I CB -1.281 36.730 38.000 0.018 0.000 1.044 386 I HN 0.096 nan 8.210 nan 0.000 0.408 387 L N -0.716 120.518 121.223 0.020 0.000 1.971 387 L HA -0.284 4.063 4.340 0.011 0.000 0.215 387 L C 2.909 179.824 176.870 0.076 0.000 1.072 387 L CA 2.027 56.885 54.840 0.030 0.000 0.758 387 L CB -1.025 41.038 42.059 0.008 0.000 0.889 387 L HN 0.459 nan 8.230 nan 0.000 0.433 388 M N 0.305 119.932 119.600 0.044 0.000 2.143 388 M HA -0.237 4.250 4.480 0.011 0.000 0.258 388 M C 2.610 179.001 176.300 0.151 0.000 1.071 388 M CA 2.485 57.827 55.300 0.070 0.000 1.088 388 M CB -1.599 31.005 32.600 0.007 0.000 1.360 388 M HN 0.330 nan 8.290 nan 0.000 0.404 389 K N 0.393 120.851 120.400 0.096 0.000 2.031 389 K HA 0.004 4.330 4.320 0.011 0.000 0.205 389 K C 2.103 178.758 176.600 0.090 0.000 1.049 389 K CA 1.424 57.762 56.287 0.085 0.000 0.939 389 K CB -1.455 31.075 32.500 0.051 0.000 0.717 389 K HN 0.480 nan 8.250 nan 0.000 0.438 390 L N -0.987 120.286 121.223 0.082 0.000 2.021 390 L HA -0.149 4.197 4.340 0.011 0.000 0.215 390 L C 2.614 179.544 176.870 0.100 0.000 1.074 390 L CA 2.011 56.894 54.840 0.071 0.000 0.760 390 L CB -0.614 41.479 42.059 0.055 0.000 0.889 390 L HN 0.463 nan 8.230 nan 0.000 0.433 391 F N 0.824 120.777 119.950 0.004 0.000 2.065 391 F HA -0.300 4.233 4.527 0.011 0.000 0.298 391 F C 2.752 178.559 175.800 0.012 0.000 1.112 391 F CA 1.733 59.740 58.000 0.011 0.000 1.212 391 F CB -0.128 38.882 39.000 0.015 0.000 0.975 391 F HN -0.157 nan 8.300 nan 0.000 0.476 392 R N 0.208 120.795 120.500 0.145 0.000 2.152 392 R HA -0.173 4.174 4.340 0.011 0.000 0.232 392 R C 2.132 178.410 176.300 -0.037 0.000 1.117 392 R CA 1.131 57.257 56.100 0.043 0.000 0.981 392 R CB -0.627 29.733 30.300 0.101 0.000 0.870 392 R HN 0.400 nan 8.270 nan 0.000 0.451 393 N N -0.135 118.549 118.700 -0.026 0.000 2.364 393 N HA -0.109 4.638 4.740 0.011 0.000 0.183 393 N C 0.291 175.758 175.510 -0.072 0.000 1.022 393 N CA 0.726 53.755 53.050 -0.035 0.000 0.883 393 N CB 0.257 38.736 38.487 -0.014 0.000 0.965 393 N HN 0.169 nan 8.380 nan 0.000 0.438 405 L N 2.150 122.973 121.223 -0.668 0.000 2.470 405 L HA 0.921 5.268 4.340 0.011 0.000 0.268 405 L C -1.292 175.497 176.870 -0.134 0.000 0.964 405 L CA -0.920 53.620 54.840 -0.500 0.000 0.839 405 L CB 1.305 43.221 42.059 -0.239 0.000 1.276 405 L HN 0.290 nan 8.230 nan 0.000 0.403 406 L N 3.109 124.355 121.223 0.037 0.000 2.341 406 L HA 0.894 5.240 4.340 0.011 0.000 0.278 406 L C 0.414 177.360 176.870 0.127 0.000 1.005 406 L CA -0.832 54.117 54.840 0.181 0.000 0.818 406 L CB 2.052 44.305 42.059 0.324 0.000 1.259 406 L HN 0.929 nan 8.230 nan 0.000 0.418 407 S N 1.948 117.705 115.700 0.096 0.000 2.595 407 S HA 0.847 5.324 4.470 0.011 0.000 0.281 407 S C -0.884 173.757 174.600 0.067 0.000 1.117 407 S CA -0.793 57.458 58.200 0.085 0.000 0.873 407 S CB 2.271 65.513 63.200 0.070 0.000 1.108 407 S HN 0.182 nan 8.310 nan 0.000 0.477 408 V N 0.605 120.557 119.914 0.063 0.000 2.628 408 V HA 0.729 4.855 4.120 0.011 0.000 0.306 408 V C -0.415 175.696 176.094 0.029 0.000 1.045 408 V CA -0.753 61.551 62.300 0.008 0.000 0.905 408 V CB 1.358 33.173 31.823 -0.013 0.000 0.997 408 V HN 1.197 nan 8.190 nan 0.000 0.436 409 C N 5.368 124.638 119.300 -0.051 0.000 2.446 409 C HA 0.707 5.173 4.460 0.011 0.000 0.329 409 C C -0.751 174.193 174.990 -0.077 0.000 1.166 409 C CA -0.725 58.314 59.018 0.035 0.000 1.341 409 C CB -0.186 27.587 27.740 0.056 0.000 1.970 409 C HN 0.711 nan 8.230 nan 0.000 0.452 410 F N 5.444 125.490 119.950 0.161 0.000 2.404 410 F HA 0.615 5.148 4.527 0.011 0.000 0.345 410 F C 1.169 177.092 175.800 0.204 0.000 1.110 410 F CA 0.078 58.173 58.000 0.158 0.000 1.130 410 F CB 0.891 39.968 39.000 0.128 0.000 1.129 410 F HN 0.928 nan 8.300 nan 0.000 0.500 411 C N 1.050 120.530 119.300 0.301 0.000 3.321 411 C HA 0.642 5.109 4.460 0.011 0.000 0.363 411 C C 0.098 175.216 174.990 0.212 0.000 1.705 411 C CA -1.314 57.851 59.018 0.244 0.000 1.298 411 C CB 1.310 29.143 27.740 0.155 0.000 2.086 411 C HN 0.895 nan 8.230 nan 0.000 0.438 412 N N 0.278 119.070 118.700 0.153 0.000 2.726 412 N HA -0.124 4.622 4.740 0.011 0.000 0.253 412 N C -0.675 174.902 175.510 0.113 0.000 1.059 412 N CA 0.298 53.413 53.050 0.110 0.000 0.701 412 N CB -0.885 37.670 38.487 0.115 0.000 0.899 412 N HN 0.707 nan 8.380 nan 0.000 0.548 413 L N 0.294 121.592 121.223 0.125 0.000 2.417 413 L HA 0.360 4.707 4.340 0.011 0.000 0.268 413 L C 1.155 178.030 176.870 0.009 0.000 1.158 413 L CA 0.699 55.613 54.840 0.123 0.000 0.819 413 L CB 0.761 42.929 42.059 0.183 0.000 1.112 413 L HN 0.254 nan 8.230 nan 0.000 0.458 414 K N 0.000 120.387 120.400 -0.021 0.000 2.780 414 K HA 0.000 4.326 4.320 0.011 0.000 0.191 414 K CA 0.000 56.227 56.287 -0.099 0.000 0.838 414 K CB 0.000 32.274 32.500 -0.376 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543