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 3k6x_1_B DATA FIRST_RESID 13 DATA SEQUENCE IPTTENLYFQ XXXXXXXXXX XXXXXXXXEV LTVFHAGSLS VPFEELEAEF DATA SEQUENCE EAQHPGVDVQ REAAGSAQSV RKITELGKKA DVLASADYAL IPSLMVPEYA DATA SEQUENCE DWYAAFARNQ MILAYTNESK YGDEINTDNW YEILRRPDVR YGFSNPNDDP DATA SEQUENCE AGYRSQMVTQ LAESYYNDDM IYDDLMLANT GMTLTTEENG TALIHVPASE DATA SEQUENCE EISPNTSKIM LRSMEVELSS ALETGEIDYL YIYRSVAEQH GFEYVALPPA DATA SEQUENCE IDLSSLEYAD NYSKVQVEMV NGEVVTGSPI VYGVTIPNNA ENSELATEFV DATA SEQUENCE ALLLGETGQQ IFIENGQPPI VPAIAEGKDS MPEELQALVV 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.129 176.117 0.020 0.000 1.063 13 I CA 0.000 61.309 61.300 0.016 0.000 1.566 13 I CB 0.000 38.009 38.000 0.015 0.000 1.214 14 P HA 0.363 nan 4.420 nan 0.000 0.271 14 P C -0.215 177.106 177.300 0.035 0.000 1.216 14 P CA -0.066 63.051 63.100 0.029 0.000 0.771 14 P CB 0.550 32.266 31.700 0.027 0.000 0.864 15 T N 0.222 114.803 114.554 0.044 0.000 2.788 15 T HA 0.120 4.471 4.350 0.002 0.000 0.287 15 T C 1.662 176.403 174.700 0.068 0.000 1.007 15 T CA 0.098 62.228 62.100 0.050 0.000 1.005 15 T CB 0.463 69.362 68.868 0.051 0.000 1.012 15 T HN 0.620 nan 8.240 nan 0.000 0.530 16 T N -0.773 113.826 114.554 0.074 0.000 2.833 16 T HA -0.144 4.207 4.350 0.002 0.000 0.269 16 T C 1.456 176.244 174.700 0.147 0.000 1.054 16 T CA 1.247 63.408 62.100 0.101 0.000 1.135 16 T CB -0.408 68.507 68.868 0.078 0.000 0.869 16 T HN 0.671 nan 8.240 nan 0.000 0.466 17 E N 1.359 121.643 120.200 0.140 0.000 2.208 17 E HA -0.027 4.324 4.350 0.002 0.000 0.193 17 E C 2.034 178.736 176.600 0.169 0.000 0.988 17 E CA 0.951 57.463 56.400 0.187 0.000 0.828 17 E CB -0.240 29.546 29.700 0.143 0.000 0.763 17 E HN 0.721 nan 8.360 nan 0.000 0.478 18 N N 0.059 118.829 118.700 0.116 0.000 2.457 18 N HA -0.010 4.731 4.740 0.002 0.000 0.180 18 N C 1.542 177.098 175.510 0.076 0.000 1.050 18 N CA 0.282 53.386 53.050 0.090 0.000 0.906 18 N CB 0.276 38.802 38.487 0.064 0.000 0.968 18 N HN 0.074 nan 8.380 nan 0.000 0.445 19 L N -1.332 119.941 121.223 0.084 0.000 2.347 19 L HA 0.072 4.413 4.340 0.002 0.000 0.196 19 L C 1.702 178.579 176.870 0.012 0.000 1.072 19 L CA 0.452 55.317 54.840 0.042 0.000 0.817 19 L CB -0.408 41.677 42.059 0.044 0.000 1.029 19 L HN 0.104 nan 8.230 nan 0.000 0.478 20 Y N 0.029 120.296 120.300 -0.055 0.000 2.144 20 Y HA -0.027 4.524 4.550 0.002 0.000 0.279 20 Y C 1.018 176.790 175.900 -0.213 0.000 1.099 20 Y CA 1.211 59.200 58.100 -0.184 0.000 1.087 20 Y CB 0.046 38.367 38.460 -0.231 0.000 1.007 20 Y HN -0.135 nan 8.280 nan 0.000 0.482 21 F N 1.588 121.702 119.950 0.274 0.000 2.659 21 F HA 0.158 4.686 4.527 0.002 0.000 0.360 21 F C 0.348 176.218 175.800 0.117 0.000 1.218 21 F CA -0.334 57.775 58.000 0.181 0.000 1.317 21 F CB -0.242 38.851 39.000 0.155 0.000 1.697 21 F HN 0.150 nan 8.300 nan 0.000 0.637 42 V N 1.267 121.150 119.914 -0.052 0.000 2.370 42 V HA 0.428 4.550 4.120 0.002 0.000 0.283 42 V C -0.834 175.199 176.094 -0.103 0.000 1.023 42 V CA -0.674 61.572 62.300 -0.091 0.000 0.857 42 V CB 1.054 32.804 31.823 -0.120 0.000 0.985 42 V HN 0.462 nan 8.190 nan 0.000 0.443 43 L N 5.336 126.484 121.223 -0.125 0.000 2.295 43 L HA 0.547 4.888 4.340 0.002 0.000 0.281 43 L C 0.298 177.023 176.870 -0.241 0.000 1.018 43 L CA 0.476 55.211 54.840 -0.176 0.000 0.841 43 L CB 1.465 43.413 42.059 -0.186 0.000 1.218 43 L HN 0.690 nan 8.230 nan 0.000 0.424 44 T N 4.448 118.858 114.554 -0.240 0.000 2.728 44 T HA 0.504 4.856 4.350 0.002 0.000 0.296 44 T C -0.372 174.150 174.700 -0.296 0.000 0.940 44 T CA -0.248 61.707 62.100 -0.242 0.000 1.013 44 T CB 0.805 69.540 68.868 -0.220 0.000 0.912 44 T HN 0.288 nan 8.240 nan 0.000 0.484 45 V N 5.249 125.066 119.914 -0.162 0.000 2.443 45 V HA 0.454 4.576 4.120 0.002 0.000 0.293 45 V C -0.929 175.277 176.094 0.187 0.000 1.021 45 V CA -0.980 61.276 62.300 -0.074 0.000 0.848 45 V CB 0.966 32.763 31.823 -0.042 0.000 0.998 45 V HN 0.699 nan 8.190 nan 0.000 0.424 46 F N 4.924 124.948 119.950 0.123 0.000 2.404 46 F HA 0.705 5.233 4.527 0.002 0.000 0.354 46 F C 0.438 176.280 175.800 0.069 0.000 1.122 46 F CA -0.959 57.069 58.000 0.047 0.000 1.080 46 F CB 0.696 39.703 39.000 0.011 0.000 1.131 46 F HN 0.788 nan 8.300 nan 0.000 0.471 47 H N -0.002 119.169 119.070 0.169 0.000 2.949 47 H HA 0.864 5.422 4.556 0.002 0.000 0.356 47 H C -0.886 174.427 175.328 -0.026 0.000 1.212 47 H CA -1.565 54.478 56.048 -0.008 0.000 1.136 47 H CB 0.737 30.329 29.762 -0.284 0.000 1.869 47 H HN 0.688 nan 8.280 nan 0.000 0.556 48 A N 0.410 123.300 122.820 0.118 0.000 2.466 48 A HA 0.385 4.707 4.320 0.002 0.000 0.238 48 A C 1.708 179.387 177.584 0.160 0.000 1.074 48 A CA 0.162 52.254 52.037 0.093 0.000 0.774 48 A CB -0.528 18.537 19.000 0.108 0.000 1.015 48 A HN 1.083 nan 8.150 nan 0.000 0.498 49 G N 0.318 109.181 108.800 0.105 0.000 2.422 49 G HA2 -0.192 3.770 3.960 0.002 0.000 0.218 49 G HA3 -0.192 3.770 3.960 0.002 0.000 0.218 49 G C 1.646 176.660 174.900 0.189 0.000 1.146 49 G CA 1.408 46.587 45.100 0.131 0.000 0.769 49 G HN 1.285 nan 8.290 nan 0.000 0.547 50 S N 0.035 115.860 115.700 0.208 0.000 2.515 50 S HA 0.158 4.629 4.470 0.002 0.000 0.231 50 S C 1.923 176.613 174.600 0.150 0.000 0.987 50 S CA 0.418 58.738 58.200 0.200 0.000 0.936 50 S CB -0.119 63.164 63.200 0.137 0.000 0.766 50 S HN 0.278 nan 8.310 nan 0.000 0.528 51 L N 0.938 122.251 121.223 0.151 0.000 2.607 51 L HA 0.220 4.561 4.340 0.002 0.000 0.228 51 L C 2.206 179.063 176.870 -0.020 0.000 1.123 51 L CA -0.032 54.829 54.840 0.035 0.000 0.890 51 L CB -0.322 41.583 42.059 -0.257 0.000 1.103 51 L HN 0.246 nan 8.230 nan 0.000 0.468 52 S N 0.274 116.051 115.700 0.128 0.000 2.368 52 S HA -0.203 4.268 4.470 0.002 0.000 0.226 52 S C 2.043 176.700 174.600 0.095 0.000 1.044 52 S CA 1.697 60.008 58.200 0.184 0.000 1.062 52 S CB -0.227 63.102 63.200 0.214 0.000 0.931 52 S HN 0.219 nan 8.310 nan 0.000 0.440 53 V N 3.187 123.132 119.914 0.052 0.000 2.261 53 V HA -0.113 4.008 4.120 0.002 0.000 0.246 53 V C -0.535 175.534 176.094 -0.041 0.000 1.047 53 V CA 1.824 64.122 62.300 -0.004 0.000 1.015 53 V CB -1.862 29.933 31.823 -0.045 0.000 0.642 53 V HN 0.397 nan 8.190 nan 0.000 0.446 54 P HA -0.132 nan 4.420 nan 0.000 0.217 54 P C 1.607 178.820 177.300 -0.146 0.000 1.150 54 P CA 1.559 64.499 63.100 -0.266 0.000 0.832 54 P CB -0.148 31.151 31.700 -0.668 0.000 0.787 55 F N 0.642 120.446 119.950 -0.243 0.000 2.407 55 F HA -0.018 4.511 4.527 0.002 0.000 0.299 55 F C 2.552 178.318 175.800 -0.057 0.000 1.097 55 F CA 0.763 58.668 58.000 -0.159 0.000 1.422 55 F CB -0.854 37.949 39.000 -0.329 0.000 1.067 55 F HN 0.007 nan 8.300 nan 0.000 0.539 56 E N 0.327 120.590 120.200 0.104 0.000 2.107 56 E HA -0.169 4.183 4.350 0.002 0.000 0.191 56 E C 1.783 178.407 176.600 0.041 0.000 0.982 56 E CA 1.140 57.592 56.400 0.087 0.000 0.809 56 E CB 0.020 29.762 29.700 0.070 0.000 0.756 56 E HN 0.462 nan 8.360 nan 0.000 0.459 57 E N 0.112 120.301 120.200 -0.019 0.000 2.216 57 E HA -0.081 4.270 4.350 0.002 0.000 0.192 57 E C 2.119 178.681 176.600 -0.063 0.000 0.988 57 E CA 0.345 56.716 56.400 -0.049 0.000 0.834 57 E CB 0.156 29.800 29.700 -0.093 0.000 0.772 57 E HN 0.307 nan 8.360 nan 0.000 0.479 58 L N 0.930 122.085 121.223 -0.114 0.000 2.156 58 L HA -0.129 4.212 4.340 0.002 0.000 0.208 58 L C 2.587 179.492 176.870 0.059 0.000 1.095 58 L CA 0.919 55.655 54.840 -0.174 0.000 0.770 58 L CB -0.131 41.630 42.059 -0.496 0.000 0.914 58 L HN 0.157 nan 8.230 nan 0.000 0.439 59 E N 0.536 120.831 120.200 0.159 0.000 2.047 59 E HA -0.240 4.111 4.350 0.002 0.000 0.191 59 E C 2.232 178.959 176.600 0.211 0.000 0.987 59 E CA 1.200 57.752 56.400 0.253 0.000 0.799 59 E CB 0.001 29.812 29.700 0.185 0.000 0.752 59 E HN 0.424 nan 8.360 nan 0.000 0.449 60 A N 1.018 123.910 122.820 0.120 0.000 1.908 60 A HA -0.250 4.071 4.320 0.002 0.000 0.218 60 A C 2.076 179.708 177.584 0.080 0.000 1.181 60 A CA 1.951 54.038 52.037 0.082 0.000 0.627 60 A CB -0.650 18.375 19.000 0.041 0.000 0.818 60 A HN 0.370 nan 8.150 nan 0.000 0.445 61 E N -1.074 119.172 120.200 0.076 0.000 2.107 61 E HA -0.127 4.224 4.350 0.002 0.000 0.191 61 E C 1.589 178.266 176.600 0.127 0.000 0.982 61 E CA 1.165 57.602 56.400 0.060 0.000 0.809 61 E CB -0.451 29.259 29.700 0.016 0.000 0.756 61 E HN 0.535 nan 8.360 nan 0.000 0.459 62 F N 1.200 121.190 119.950 0.067 0.000 2.259 62 F HA 0.050 4.579 4.527 0.002 0.000 0.298 62 F C 1.759 177.675 175.800 0.193 0.000 1.088 62 F CA 1.340 59.443 58.000 0.171 0.000 1.358 62 F CB 0.151 39.319 39.000 0.280 0.000 1.040 62 F HN 0.057 nan 8.300 nan 0.000 0.505 63 E N -0.425 119.878 120.200 0.171 0.000 2.299 63 E HA -0.021 4.330 4.350 0.002 0.000 0.193 63 E C 2.206 178.801 176.600 -0.009 0.000 0.998 63 E CA 0.577 57.017 56.400 0.066 0.000 0.851 63 E CB -0.137 29.622 29.700 0.099 0.000 0.795 63 E HN 0.437 nan 8.360 nan 0.000 0.492 64 A N 1.636 124.448 122.820 -0.013 0.000 1.968 64 A HA -0.193 4.128 4.320 0.002 0.000 0.217 64 A C 2.099 179.614 177.584 -0.115 0.000 1.169 64 A CA 1.109 53.117 52.037 -0.047 0.000 0.638 64 A CB -0.255 18.728 19.000 -0.029 0.000 0.812 64 A HN 0.277 nan 8.150 nan 0.000 0.446 65 Q N -1.398 118.287 119.800 -0.191 0.000 2.384 65 Q HA 0.081 4.423 4.340 0.002 0.000 0.207 65 Q C -0.553 175.064 176.000 -0.637 0.000 0.904 65 Q CA 0.360 55.941 55.803 -0.371 0.000 0.933 65 Q CB -0.097 28.411 28.738 -0.384 0.000 1.077 65 Q HN 0.740 nan 8.270 nan 0.000 0.522 66 H N 0.689 119.588 119.070 -0.284 0.000 2.860 66 H HA 0.252 4.810 4.556 0.002 0.000 0.312 66 H C -2.102 173.125 175.328 -0.168 0.000 0.995 66 H CA -1.915 53.964 56.048 -0.280 0.000 1.311 66 H CB 1.847 31.313 29.762 -0.493 0.000 1.478 66 H HN 0.008 nan 8.280 nan 0.000 0.508 67 P HA -0.154 nan 4.420 nan 0.000 0.210 67 P C 1.667 178.964 177.300 -0.006 0.000 1.185 67 P CA 1.573 64.659 63.100 -0.023 0.000 0.924 67 P CB 0.161 31.845 31.700 -0.027 0.000 0.786 68 G N -1.045 107.755 108.800 -0.000 0.000 3.026 68 G HA2 0.089 4.051 3.960 0.002 0.000 0.208 68 G HA3 0.089 4.051 3.960 0.002 0.000 0.208 68 G C 0.107 175.008 174.900 0.001 0.000 1.169 68 G CA -0.019 45.081 45.100 -0.001 0.000 0.788 68 G HN 0.168 nan 8.290 nan 0.000 0.533 69 V N 1.190 121.108 119.914 0.007 0.000 2.432 69 V HA 0.249 4.370 4.120 0.002 0.000 0.271 69 V C -0.713 175.403 176.094 0.037 0.000 1.046 69 V CA -0.702 61.608 62.300 0.017 0.000 0.945 69 V CB 1.504 33.328 31.823 0.001 0.000 0.992 69 V HN 0.175 nan 8.190 nan 0.000 0.471 70 D N 4.397 124.808 120.400 0.017 0.000 2.381 70 D HA 0.379 5.020 4.640 0.002 0.000 0.235 70 D C -0.582 175.709 176.300 -0.016 0.000 1.068 70 D CA -0.252 53.752 54.000 0.005 0.000 0.832 70 D CB 1.818 42.602 40.800 -0.026 0.000 1.101 70 D HN 0.258 nan 8.370 nan 0.000 0.515 71 V N 4.907 124.832 119.914 0.018 0.000 2.432 71 V HA 0.239 4.361 4.120 0.002 0.000 0.271 71 V C 0.257 176.314 176.094 -0.061 0.000 1.046 71 V CA -0.369 61.908 62.300 -0.038 0.000 0.945 71 V CB 1.039 32.862 31.823 0.000 0.000 0.992 71 V HN 0.487 nan 8.190 nan 0.000 0.471 72 Q N 5.362 125.069 119.800 -0.155 0.000 2.462 72 Q HA 0.428 4.769 4.340 0.002 0.000 0.247 72 Q C -0.364 175.685 176.000 0.083 0.000 1.044 72 Q CA -0.354 55.334 55.803 -0.193 0.000 0.803 72 Q CB 1.549 29.825 28.738 -0.770 0.000 1.190 72 Q HN 0.631 nan 8.270 nan 0.000 0.507 73 R N 1.439 122.095 120.500 0.260 0.000 2.410 73 R HA 0.259 4.600 4.340 0.002 0.000 0.288 73 R C -0.239 176.339 176.300 0.463 0.000 1.051 73 R CA -0.168 56.170 56.100 0.396 0.000 1.021 73 R CB 1.024 31.599 30.300 0.459 0.000 1.032 73 R HN 0.467 nan 8.270 nan 0.000 0.481 74 E N 1.610 122.024 120.200 0.357 0.000 2.279 74 E HA 0.332 4.683 4.350 0.002 0.000 0.252 74 E C -1.539 174.950 176.600 -0.185 0.000 0.894 74 E CA -0.500 55.983 56.400 0.138 0.000 0.785 74 E CB 1.487 31.308 29.700 0.201 0.000 1.237 74 E HN 0.710 nan 8.360 nan 0.000 0.418 75 A N 3.129 125.772 122.820 -0.295 0.000 2.301 75 A HA 0.861 5.182 4.320 0.002 0.000 0.298 75 A C -0.406 177.030 177.584 -0.247 0.000 1.185 75 A CA 0.288 52.074 52.037 -0.419 0.000 0.830 75 A CB 1.065 19.916 19.000 -0.249 0.000 1.112 75 A HN 0.692 nan 8.150 nan 0.000 0.508 76 A N 1.369 124.058 122.820 -0.218 0.000 2.493 76 A HA 0.789 5.111 4.320 0.002 0.000 0.300 76 A C 0.181 177.703 177.584 -0.103 0.000 1.152 76 A CA -0.143 51.795 52.037 -0.163 0.000 0.643 76 A CB 0.103 18.971 19.000 -0.221 0.000 1.316 76 A HN 2.015 nan 8.150 nan 0.000 0.469 77 G N 0.101 108.850 108.800 -0.085 0.000 2.406 77 G HA2 0.440 4.402 3.960 0.002 0.000 0.251 77 G HA3 0.440 4.402 3.960 0.002 0.000 0.251 77 G C 0.809 175.675 174.900 -0.056 0.000 1.271 77 G CA 0.602 45.669 45.100 -0.054 0.000 0.859 77 G HN 0.909 nan 8.290 nan 0.000 0.540 78 S N 2.031 117.707 115.700 -0.039 0.000 2.387 78 S HA -0.230 4.242 4.470 0.002 0.000 0.230 78 S C 2.747 177.336 174.600 -0.018 0.000 1.035 78 S CA 1.496 59.680 58.200 -0.026 0.000 1.014 78 S CB -0.204 62.975 63.200 -0.036 0.000 0.836 78 S HN 0.862 nan 8.310 nan 0.000 0.466 79 A N 0.985 123.804 122.820 -0.001 0.000 1.930 79 A HA -0.130 4.191 4.320 0.002 0.000 0.217 79 A C 2.132 179.696 177.584 -0.033 0.000 1.175 79 A CA 1.707 53.748 52.037 0.007 0.000 0.627 79 A CB -0.617 18.419 19.000 0.061 0.000 0.815 79 A HN 0.412 nan 8.150 nan 0.000 0.443 80 Q N 0.332 120.100 119.800 -0.054 0.000 2.123 80 Q HA -0.062 4.280 4.340 0.002 0.000 0.199 80 Q C 2.149 178.067 176.000 -0.137 0.000 0.966 80 Q CA 2.071 57.816 55.803 -0.096 0.000 0.845 80 Q CB -0.526 28.144 28.738 -0.114 0.000 0.907 80 Q HN 0.536 nan 8.270 nan 0.000 0.439 81 S N -0.827 114.799 115.700 -0.124 0.000 2.383 81 S HA -0.119 4.352 4.470 0.002 0.000 0.229 81 S C 1.868 176.447 174.600 -0.035 0.000 1.030 81 S CA 1.265 59.390 58.200 -0.126 0.000 1.002 81 S CB -0.324 62.855 63.200 -0.035 0.000 0.829 81 S HN 0.260 nan 8.310 nan 0.000 0.467 82 V N 1.834 121.732 119.914 -0.027 0.000 2.323 82 V HA -0.098 4.023 4.120 0.002 0.000 0.244 82 V C 2.330 178.382 176.094 -0.071 0.000 1.041 82 V CA 1.476 63.761 62.300 -0.025 0.000 1.025 82 V CB -0.540 31.264 31.823 -0.032 0.000 0.656 82 V HN 0.379 nan 8.190 nan 0.000 0.451 83 R N 0.021 120.471 120.500 -0.083 0.000 2.241 83 R HA -0.138 4.203 4.340 0.002 0.000 0.224 83 R C 2.267 178.497 176.300 -0.116 0.000 1.101 83 R CA 0.966 57.007 56.100 -0.099 0.000 0.995 83 R CB -0.256 29.997 30.300 -0.079 0.000 0.870 83 R HN 0.534 nan 8.270 nan 0.000 0.463 84 K N 0.381 120.705 120.400 -0.126 0.000 2.097 84 K HA -0.072 4.249 4.320 0.002 0.000 0.205 84 K C 1.969 178.539 176.600 -0.049 0.000 1.050 84 K CA 1.178 57.391 56.287 -0.123 0.000 0.938 84 K CB 0.021 32.346 32.500 -0.291 0.000 0.718 84 K HN 0.173 nan 8.250 nan 0.000 0.442 85 I N 0.558 121.096 120.570 -0.052 0.000 2.339 85 I HA -0.182 3.989 4.170 0.002 0.000 0.245 85 I C 2.510 178.290 176.117 -0.561 0.000 1.096 85 I CA 1.296 62.501 61.300 -0.157 0.000 1.408 85 I CB -0.492 37.458 38.000 -0.084 0.000 1.092 85 I HN 0.228 nan 8.210 nan 0.000 0.423 86 T N -2.421 111.806 114.554 -0.545 0.000 3.023 86 T HA 0.047 4.398 4.350 0.002 0.000 0.266 86 T C 1.433 175.948 174.700 -0.309 0.000 1.093 86 T CA 0.927 62.612 62.100 -0.692 0.000 1.129 86 T CB 0.010 68.699 68.868 -0.298 0.000 0.899 86 T HN 0.390 nan 8.240 nan 0.000 0.491 87 E N -0.055 120.035 120.200 -0.184 0.000 2.444 87 E HA 0.351 4.703 4.350 0.002 0.000 0.209 87 E C 1.650 178.220 176.600 -0.049 0.000 0.806 87 E CA -0.074 56.281 56.400 -0.075 0.000 1.240 87 E CB 0.409 30.077 29.700 -0.053 0.000 1.238 87 E HN 0.311 nan 8.360 nan 0.000 0.591 88 L N 0.159 121.345 121.223 -0.062 0.000 2.509 88 L HA 0.239 4.580 4.340 0.002 0.000 0.222 88 L C 1.274 178.141 176.870 -0.004 0.000 1.123 88 L CA 0.574 55.397 54.840 -0.029 0.000 0.856 88 L CB 0.117 42.155 42.059 -0.035 0.000 0.985 88 L HN 0.318 nan 8.230 nan 0.000 0.456 89 G N 0.382 109.172 108.800 -0.017 0.000 2.153 89 G HA2 -0.351 3.610 3.960 0.002 0.000 0.252 89 G HA3 -0.351 3.610 3.960 0.002 0.000 0.252 89 G C 0.305 175.240 174.900 0.058 0.000 0.994 89 G CA 0.544 45.662 45.100 0.029 0.000 0.698 89 G HN 0.458 nan 8.290 nan 0.000 0.521 90 K N 0.313 120.756 120.400 0.072 0.000 2.270 90 K HA 0.686 5.007 4.320 0.002 0.000 0.276 90 K C 0.427 177.133 176.600 0.176 0.000 1.023 90 K CA 0.189 56.572 56.287 0.160 0.000 0.955 90 K CB 0.467 33.115 32.500 0.247 0.000 0.975 90 K HN 0.529 nan 8.250 nan 0.000 0.471 91 K N 0.784 121.270 120.400 0.144 0.000 2.213 91 K HA 0.627 4.948 4.320 0.002 0.000 0.270 91 K C -0.645 175.914 176.600 -0.068 0.000 1.002 91 K CA -0.555 55.768 56.287 0.060 0.000 0.868 91 K CB 1.926 34.455 32.500 0.048 0.000 1.093 91 K HN 0.782 nan 8.250 nan 0.000 0.454 92 A N 2.222 124.932 122.820 -0.184 0.000 2.380 92 A HA 0.346 4.668 4.320 0.002 0.000 0.315 92 A C -0.262 177.182 177.584 -0.232 0.000 1.101 92 A CA -0.709 51.062 52.037 -0.443 0.000 0.771 92 A CB 0.921 19.445 19.000 -0.794 0.000 1.287 92 A HN 0.725 nan 8.150 nan 0.000 0.436 93 D N -0.176 120.079 120.400 -0.240 0.000 2.262 93 D HA 0.143 4.784 4.640 0.002 0.000 0.212 93 D C 0.100 176.332 176.300 -0.112 0.000 0.964 93 D CA 1.436 55.350 54.000 -0.142 0.000 0.875 93 D CB 0.458 41.166 40.800 -0.153 0.000 0.996 93 D HN 0.223 nan 8.370 nan 0.000 0.497 94 V N 1.959 121.782 119.914 -0.152 0.000 2.709 94 V HA 0.320 4.442 4.120 0.002 0.000 0.308 94 V C -0.776 175.311 176.094 -0.010 0.000 1.062 94 V CA -0.837 61.433 62.300 -0.049 0.000 0.901 94 V CB 3.255 35.066 31.823 -0.020 0.000 1.003 94 V HN 0.021 nan 8.190 nan 0.000 0.425 95 L N 4.552 125.804 121.223 0.047 0.000 2.343 95 L HA 0.889 5.230 4.340 0.002 0.000 0.278 95 L C -0.364 176.607 176.870 0.168 0.000 0.996 95 L CA -0.259 54.646 54.840 0.109 0.000 0.831 95 L CB 1.288 43.387 42.059 0.067 0.000 1.232 95 L HN 0.830 nan 8.230 nan 0.000 0.413 96 A N 3.762 126.723 122.820 0.235 0.000 2.311 96 A HA 0.651 4.973 4.320 0.002 0.000 0.306 96 A C -0.507 177.223 177.584 0.244 0.000 1.189 96 A CA -0.388 51.833 52.037 0.306 0.000 0.791 96 A CB 1.363 20.565 19.000 0.336 0.000 1.172 96 A HN 0.722 nan 8.150 nan 0.000 0.481 97 S N 1.410 117.255 115.700 0.241 0.000 2.638 97 S HA 0.621 5.093 4.470 0.002 0.000 0.298 97 S C 0.986 175.545 174.600 -0.068 0.000 1.111 97 S CA 0.151 58.401 58.200 0.084 0.000 1.027 97 S CB 1.532 64.751 63.200 0.031 0.000 1.064 97 S HN 1.521 nan 8.310 nan 0.000 0.525 98 A N 1.838 124.479 122.820 -0.298 0.000 2.251 98 A HA 0.269 4.590 4.320 0.002 0.000 0.209 98 A C 0.262 177.447 177.584 -0.666 0.000 1.187 98 A CA 0.331 51.820 52.037 -0.912 0.000 0.823 98 A CB -0.221 18.411 19.000 -0.613 0.000 0.846 98 A HN 0.720 nan 8.150 nan 0.000 0.486 99 D N -1.357 118.873 120.400 -0.282 0.000 2.478 99 D HA 0.251 4.892 4.640 0.002 0.000 0.240 99 D C 0.549 176.791 176.300 -0.097 0.000 1.364 99 D CA -0.705 53.217 54.000 -0.130 0.000 0.987 99 D CB 0.341 41.118 40.800 -0.038 0.000 1.328 99 D HN 0.261 nan 8.370 nan 0.000 0.584 100 Y N 3.155 123.383 120.300 -0.121 0.000 2.207 100 Y HA -0.052 4.499 4.550 0.003 0.000 0.287 100 Y C 1.770 177.522 175.900 -0.247 0.000 1.156 100 Y CA 1.544 59.571 58.100 -0.122 0.000 1.182 100 Y CB -0.525 37.912 38.460 -0.037 0.000 0.979 100 Y HN 0.291 nan 8.280 nan 0.000 0.521 101 A N 1.269 123.374 122.820 -1.192 0.000 2.225 101 A HA -0.035 4.286 4.320 0.002 0.000 0.215 101 A C 2.097 179.392 177.584 -0.481 0.000 1.164 101 A CA 1.304 52.757 52.037 -0.975 0.000 0.710 101 A CB -1.117 17.348 19.000 -0.891 0.000 0.780 101 A HN 0.663 nan 8.150 nan 0.000 0.473 102 L N -0.834 120.188 121.223 -0.335 0.000 2.291 102 L HA -0.098 4.243 4.340 0.002 0.000 0.214 102 L C 2.190 178.953 176.870 -0.178 0.000 1.120 102 L CA 0.634 55.357 54.840 -0.196 0.000 0.799 102 L CB -0.391 41.602 42.059 -0.110 0.000 0.925 102 L HN 0.422 nan 8.230 nan 0.000 0.446 103 I N 0.419 120.843 120.570 -0.243 0.000 2.193 103 I HA -0.136 4.035 4.170 0.002 0.000 0.240 103 I C -0.300 175.717 176.117 -0.167 0.000 1.084 103 I CA 1.110 62.292 61.300 -0.196 0.000 1.365 103 I CB -1.536 36.334 38.000 -0.217 0.000 1.064 103 I HN 0.184 nan 8.210 nan 0.000 0.410 104 P HA -0.057 nan 4.420 nan 0.000 0.225 104 P C 1.559 178.823 177.300 -0.059 0.000 1.156 104 P CA 1.391 64.442 63.100 -0.083 0.000 0.787 104 P CB -0.048 31.630 31.700 -0.037 0.000 0.802 105 S N -0.910 114.722 115.700 -0.112 0.000 2.461 105 S HA 0.055 4.526 4.470 0.002 0.000 0.228 105 S C 1.794 176.365 174.600 -0.049 0.000 1.005 105 S CA 0.569 58.720 58.200 -0.081 0.000 0.942 105 S CB -1.015 62.114 63.200 -0.119 0.000 0.776 105 S HN 0.112 nan 8.310 nan 0.000 0.514 106 L N -1.141 120.056 121.223 -0.044 0.000 2.766 106 L HA 0.415 4.757 4.340 0.002 0.000 0.241 106 L C 2.299 179.194 176.870 0.042 0.000 1.080 106 L CA 0.183 55.016 54.840 -0.011 0.000 0.909 106 L CB -0.106 41.931 42.059 -0.036 0.000 1.277 106 L HN 0.218 nan 8.230 nan 0.000 0.510 107 M N -0.773 118.854 119.600 0.045 0.000 2.691 107 M HA 0.148 4.630 4.480 0.002 0.000 0.261 107 M C 0.562 176.942 176.300 0.133 0.000 1.227 107 M CA 0.301 55.676 55.300 0.125 0.000 1.197 107 M CB 0.665 33.313 32.600 0.080 0.000 1.294 107 M HN -0.166 nan 8.290 nan 0.000 0.508 108 V N 3.962 123.927 119.914 0.085 0.000 2.529 108 V HA 0.051 4.173 4.120 0.002 0.000 0.292 108 V C -1.463 174.672 176.094 0.068 0.000 1.028 108 V CA -0.350 62.003 62.300 0.089 0.000 1.074 108 V CB 0.206 32.101 31.823 0.120 0.000 0.958 108 V HN 0.294 nan 8.190 nan 0.000 0.481 109 P HA 0.154 nan 4.420 nan 0.000 0.282 109 P C 0.952 178.251 177.300 -0.003 0.000 1.327 109 P CA -0.068 63.059 63.100 0.044 0.000 0.949 109 P CB 0.672 32.396 31.700 0.041 0.000 1.445 110 E N 0.007 120.177 120.200 -0.051 0.000 2.072 110 E HA -0.166 4.185 4.350 0.002 0.000 0.191 110 E C 0.695 177.074 176.600 -0.369 0.000 0.985 110 E CA 1.252 57.507 56.400 -0.242 0.000 0.801 110 E CB -0.118 29.372 29.700 -0.350 0.000 0.750 110 E HN 0.246 nan 8.360 nan 0.000 0.452 111 Y N -1.054 119.258 120.300 0.020 0.000 2.442 111 Y HA 0.450 5.001 4.550 0.002 0.000 0.250 111 Y C 0.228 176.126 175.900 -0.003 0.000 1.113 111 Y CA 0.146 58.254 58.100 0.013 0.000 1.273 111 Y CB 1.292 39.760 38.460 0.013 0.000 1.138 111 Y HN 0.016 nan 8.280 nan 0.000 0.522 112 A N -0.656 122.230 122.820 0.110 0.000 2.574 112 A HA 0.582 4.903 4.320 0.002 0.000 0.297 112 A C -0.764 176.862 177.584 0.071 0.000 1.062 112 A CA -0.573 51.485 52.037 0.036 0.000 0.686 112 A CB 1.012 20.004 19.000 -0.014 0.000 1.285 112 A HN 0.051 nan 8.150 nan 0.000 0.403 113 D N 0.399 120.856 120.400 0.095 0.000 2.449 113 D HA 0.168 4.809 4.640 0.002 0.000 0.210 113 D C 0.050 176.540 176.300 0.316 0.000 1.094 113 D CA 0.932 55.053 54.000 0.203 0.000 0.846 113 D CB 0.493 41.439 40.800 0.243 0.000 1.003 113 D HN 0.668 nan 8.370 nan 0.000 0.504 114 W N 0.924 122.302 121.300 0.130 0.000 2.988 114 W HA 0.508 5.170 4.660 0.002 0.000 0.355 114 W C -1.757 174.898 176.519 0.227 0.000 1.233 114 W CA -1.171 56.227 57.345 0.088 0.000 1.176 114 W CB 0.298 29.769 29.460 0.018 0.000 1.477 114 W HN -0.149 nan 8.180 nan 0.000 0.582 115 Y N -0.855 119.661 120.300 0.361 0.000 2.641 115 Y HA 0.783 5.334 4.550 0.002 0.000 0.333 115 Y C -1.591 174.563 175.900 0.422 0.000 1.174 115 Y CA -1.593 56.624 58.100 0.196 0.000 1.057 115 Y CB 0.906 39.439 38.460 0.123 0.000 1.322 115 Y HN 0.831 nan 8.280 nan 0.000 0.457 116 A N 1.635 124.784 122.820 0.548 0.000 2.375 116 A HA 0.846 5.168 4.320 0.002 0.000 0.295 116 A C -0.900 176.956 177.584 0.454 0.000 1.066 116 A CA -0.451 51.843 52.037 0.429 0.000 0.722 116 A CB 0.752 20.002 19.000 0.418 0.000 1.206 116 A HN 1.649 nan 8.150 nan 0.000 0.435 117 A N 2.076 125.072 122.820 0.293 0.000 2.395 117 A HA 0.532 4.853 4.320 0.002 0.000 0.286 117 A C 0.276 177.951 177.584 0.152 0.000 1.193 117 A CA 0.073 52.198 52.037 0.147 0.000 0.852 117 A CB -0.843 18.113 19.000 -0.073 0.000 1.118 117 A HN 1.759 nan 8.150 nan 0.000 0.524 118 F N 1.055 121.020 119.950 0.024 0.000 2.752 118 F HA 0.704 5.232 4.527 0.002 0.000 0.310 118 F C 0.491 176.158 175.800 -0.222 0.000 1.097 118 F CA 0.021 57.976 58.000 -0.076 0.000 1.238 118 F CB 0.118 39.080 39.000 -0.063 0.000 1.061 118 F HN 0.606 nan 8.300 nan 0.000 0.591 119 A N 0.747 123.079 122.820 -0.814 0.000 2.593 119 A HA 0.893 5.215 4.320 0.002 0.000 0.290 119 A C -0.956 176.407 177.584 -0.368 0.000 1.126 119 A CA -0.969 50.637 52.037 -0.719 0.000 0.695 119 A CB 1.594 19.858 19.000 -1.225 0.000 1.290 119 A HN 0.138 nan 8.150 nan 0.000 0.414 120 R N 0.494 120.834 120.500 -0.267 0.000 2.867 120 R HA 0.666 5.007 4.340 0.002 0.000 0.268 120 R C -1.203 175.069 176.300 -0.047 0.000 1.014 120 R CA -0.789 55.271 56.100 -0.067 0.000 0.946 120 R CB 2.004 32.273 30.300 -0.051 0.000 1.208 120 R HN 0.849 nan 8.270 nan 0.000 0.477 121 N N 0.151 118.893 118.700 0.071 0.000 3.039 121 N HA 0.204 4.945 4.740 0.002 0.000 0.257 121 N C -1.843 173.738 175.510 0.118 0.000 1.497 121 N CA -0.493 52.611 53.050 0.089 0.000 0.861 121 N CB 2.402 40.965 38.487 0.127 0.000 1.479 121 N HN 0.467 nan 8.380 nan 0.000 0.547 122 Q N 1.200 121.088 119.800 0.147 0.000 2.289 122 Q HA 0.381 4.722 4.340 0.002 0.000 0.270 122 Q C -1.168 174.880 176.000 0.080 0.000 1.038 122 Q CA -0.640 55.212 55.803 0.083 0.000 0.812 122 Q CB 1.344 30.093 28.738 0.018 0.000 1.300 122 Q HN 0.479 nan 8.270 nan 0.000 0.427 123 M N 4.504 124.106 119.600 0.004 0.000 2.200 123 M HA 0.300 4.782 4.480 0.002 0.000 0.355 123 M C -0.323 175.912 176.300 -0.107 0.000 1.283 123 M CA -0.085 55.167 55.300 -0.080 0.000 1.124 123 M CB -0.213 32.318 32.600 -0.114 0.000 1.625 123 M HN 0.634 nan 8.290 nan 0.000 0.463 124 I N 1.634 122.132 120.570 -0.119 0.000 3.239 124 I HA 0.685 4.856 4.170 0.002 0.000 0.314 124 I C -1.283 174.747 176.117 -0.145 0.000 1.126 124 I CA -1.220 60.008 61.300 -0.119 0.000 0.973 124 I CB 1.469 39.414 38.000 -0.090 0.000 1.252 124 I HN 0.423 nan 8.210 nan 0.000 0.463 125 L N 2.840 123.983 121.223 -0.133 0.000 2.313 125 L HA 0.864 5.205 4.340 0.002 0.000 0.273 125 L C 0.011 176.977 176.870 0.160 0.000 1.028 125 L CA -0.347 54.401 54.840 -0.154 0.000 0.871 125 L CB 0.148 41.984 42.059 -0.372 0.000 1.242 125 L HN 0.924 nan 8.230 nan 0.000 0.434 126 A N 4.838 127.751 122.820 0.156 0.000 2.371 126 A HA 0.605 4.927 4.320 0.002 0.000 0.257 126 A C -0.893 176.824 177.584 0.222 0.000 1.089 126 A CA 0.083 52.241 52.037 0.203 0.000 0.794 126 A CB 0.138 19.219 19.000 0.136 0.000 1.029 126 A HN 0.848 nan 8.150 nan 0.000 0.488 127 Y N -1.040 119.253 120.300 -0.012 0.000 2.764 127 Y HA 0.761 5.312 4.550 0.002 0.000 0.331 127 Y C 0.019 175.840 175.900 -0.131 0.000 1.280 127 Y CA -0.376 57.629 58.100 -0.160 0.000 1.065 127 Y CB 0.688 39.087 38.460 -0.101 0.000 1.319 127 Y HN 0.879 nan 8.280 nan 0.000 0.453 128 T N -2.244 112.288 114.554 -0.037 0.000 2.565 128 T HA 0.277 4.628 4.350 0.002 0.000 0.266 128 T C -0.120 174.627 174.700 0.078 0.000 0.905 128 T CA -0.235 61.840 62.100 -0.042 0.000 1.122 128 T CB 0.473 69.312 68.868 -0.049 0.000 1.437 128 T HN 0.815 nan 8.240 nan 0.000 0.506 129 N N -0.251 118.475 118.700 0.044 0.000 2.398 129 N HA 0.103 4.844 4.740 0.002 0.000 0.188 129 N C 0.986 176.508 175.510 0.020 0.000 1.122 129 N CA 0.266 53.345 53.050 0.049 0.000 0.866 129 N CB -0.135 38.373 38.487 0.035 0.000 0.970 129 N HN 0.735 nan 8.380 nan 0.000 0.462 130 E N -0.187 120.009 120.200 -0.006 0.000 2.340 130 E HA 0.169 4.521 4.350 0.002 0.000 0.198 130 E C -0.281 176.275 176.600 -0.075 0.000 0.961 130 E CA -0.060 56.316 56.400 -0.039 0.000 0.905 130 E CB 0.285 29.959 29.700 -0.044 0.000 0.884 130 E HN 0.121 nan 8.360 nan 0.000 0.491 131 S N 2.419 118.060 115.700 -0.098 0.000 2.544 131 S HA 0.016 4.488 4.470 0.002 0.000 0.290 131 S C 0.068 174.575 174.600 -0.155 0.000 1.276 131 S CA 0.361 58.434 58.200 -0.210 0.000 1.075 131 S CB 0.325 63.300 63.200 -0.374 0.000 0.849 131 S HN 0.102 nan 8.310 nan 0.000 0.494 132 K N 2.270 122.590 120.400 -0.134 0.000 2.401 132 K HA 0.060 4.381 4.320 0.002 0.000 0.278 132 K C -0.319 176.315 176.600 0.056 0.000 1.018 132 K CA 0.007 56.211 56.287 -0.138 0.000 0.981 132 K CB 0.011 32.439 32.500 -0.120 0.000 0.933 132 K HN 0.675 nan 8.250 nan 0.000 0.477 133 Y N -0.558 119.756 120.300 0.022 0.000 4.490 133 Y HA -0.257 4.295 4.550 0.002 0.000 0.233 133 Y C 1.438 177.343 175.900 0.007 0.000 1.101 133 Y CA 0.532 58.648 58.100 0.026 0.000 2.010 133 Y CB -2.199 36.282 38.460 0.036 0.000 1.622 133 Y HN 0.997 nan 8.280 nan 0.000 0.675 134 G N -0.090 108.743 108.800 0.054 0.000 2.448 134 G HA2 -0.204 3.758 3.960 0.002 0.000 0.219 134 G HA3 -0.204 3.758 3.960 0.002 0.000 0.219 134 G C 1.230 176.114 174.900 -0.026 0.000 1.127 134 G CA 1.292 46.337 45.100 -0.091 0.000 0.766 134 G HN 0.449 nan 8.290 nan 0.000 0.552 135 D N 0.031 120.458 120.400 0.045 0.000 2.305 135 D HA 0.171 4.812 4.640 0.002 0.000 0.206 135 D C 2.353 178.679 176.300 0.044 0.000 0.974 135 D CA 1.122 55.159 54.000 0.062 0.000 0.871 135 D CB 0.007 40.838 40.800 0.052 0.000 0.947 135 D HN 0.509 nan 8.370 nan 0.000 0.516 136 E N 0.374 120.601 120.200 0.045 0.000 2.474 136 E HA 0.203 4.554 4.350 0.002 0.000 0.195 136 E C 0.725 177.322 176.600 -0.005 0.000 1.039 136 E CA -0.211 56.212 56.400 0.037 0.000 0.881 136 E CB -0.123 29.624 29.700 0.079 0.000 0.970 136 E HN 0.261 nan 8.360 nan 0.000 0.486 137 I N 1.328 121.874 120.570 -0.041 0.000 2.385 137 I HA 0.452 4.624 4.170 0.002 0.000 0.294 137 I C -0.400 175.690 176.117 -0.044 0.000 0.988 137 I CA -0.565 60.675 61.300 -0.100 0.000 1.265 137 I CB 1.460 39.331 38.000 -0.216 0.000 1.388 137 I HN 0.487 nan 8.210 nan 0.000 0.480 138 N N 1.899 120.593 118.700 -0.009 0.000 3.316 138 N HA 0.329 5.071 4.740 0.002 0.000 0.300 138 N C -0.037 175.557 175.510 0.140 0.000 1.567 138 N CA -0.656 52.432 53.050 0.064 0.000 0.821 138 N CB 0.933 39.458 38.487 0.063 0.000 1.748 138 N HN 0.285 nan 8.380 nan 0.000 0.603 139 T N -0.916 113.750 114.554 0.187 0.000 2.833 139 T HA -0.090 4.261 4.350 0.002 0.000 0.269 139 T C 0.357 175.329 174.700 0.453 0.000 1.054 139 T CA 1.495 63.784 62.100 0.315 0.000 1.135 139 T CB -0.526 68.489 68.868 0.244 0.000 0.869 139 T HN 0.457 nan 8.240 nan 0.000 0.466 140 D N 1.718 122.280 120.400 0.271 0.000 2.234 140 D HA -0.031 4.611 4.640 0.002 0.000 0.205 140 D C 1.478 177.714 176.300 -0.106 0.000 0.962 140 D CA 0.767 54.898 54.000 0.218 0.000 0.855 140 D CB -0.187 40.700 40.800 0.144 0.000 0.951 140 D HN 0.549 nan 8.370 nan 0.000 0.500 141 N N 0.125 118.702 118.700 -0.204 0.000 2.299 141 N HA -0.042 4.699 4.740 0.002 0.000 0.246 141 N C 1.432 176.595 175.510 -0.578 0.000 1.254 141 N CA -0.489 52.245 53.050 -0.527 0.000 0.879 141 N CB -0.950 37.325 38.487 -0.353 0.000 1.214 141 N HN 0.305 nan 8.380 nan 0.000 0.510 142 W N 1.399 122.439 121.300 -0.434 0.000 2.338 142 W HA -0.211 4.450 4.660 0.002 0.000 0.304 142 W C 1.123 177.384 176.519 -0.429 0.000 1.212 142 W CA 1.094 58.199 57.345 -0.400 0.000 1.264 142 W CB -1.319 27.985 29.460 -0.260 0.000 1.142 142 W HN 0.167 nan 8.180 nan 0.000 0.512 143 Y N 0.703 120.311 120.300 -1.154 0.000 2.373 143 Y HA 0.065 4.616 4.550 0.002 0.000 0.293 143 Y C 2.223 177.779 175.900 -0.574 0.000 1.129 143 Y CA 1.388 58.873 58.100 -1.024 0.000 1.226 143 Y CB -1.261 36.344 38.460 -1.425 0.000 1.000 143 Y HN -0.134 nan 8.280 nan 0.000 0.549 144 E N 1.072 120.671 120.200 -1.002 0.000 2.150 144 E HA -0.110 4.241 4.350 0.002 0.000 0.193 144 E C 2.174 178.518 176.600 -0.428 0.000 0.985 144 E CA 0.889 56.904 56.400 -0.642 0.000 0.814 144 E CB -0.062 29.222 29.700 -0.694 0.000 0.752 144 E HN 0.526 nan 8.360 nan 0.000 0.466 145 I N 0.910 121.217 120.570 -0.438 0.000 2.286 145 I HA -0.179 3.993 4.170 0.002 0.000 0.245 145 I C 2.449 178.429 176.117 -0.228 0.000 1.104 145 I CA 0.822 61.907 61.300 -0.359 0.000 1.397 145 I CB -0.977 36.809 38.000 -0.357 0.000 1.072 145 I HN 0.085 nan 8.210 nan 0.000 0.417 146 L N 0.019 121.104 121.223 -0.231 0.000 2.275 146 L HA -0.118 4.224 4.340 0.002 0.000 0.215 146 L C 2.602 179.485 176.870 0.023 0.000 1.119 146 L CA 0.819 55.601 54.840 -0.096 0.000 0.790 146 L CB -0.534 41.336 42.059 -0.315 0.000 0.919 146 L HN 0.184 nan 8.230 nan 0.000 0.443 147 R N -0.056 120.400 120.500 -0.073 0.000 2.148 147 R HA 0.000 4.342 4.340 0.002 0.000 0.223 147 R C 0.596 176.889 176.300 -0.011 0.000 1.088 147 R CA 0.217 56.300 56.100 -0.029 0.000 0.985 147 R CB -0.025 30.228 30.300 -0.079 0.000 0.880 147 R HN 0.317 nan 8.270 nan 0.000 0.451 148 R N 1.182 121.650 120.500 -0.053 0.000 2.522 148 R HA -0.014 4.327 4.340 0.002 0.000 0.284 148 R C -1.844 174.475 176.300 0.032 0.000 1.032 148 R CA -1.148 54.920 56.100 -0.052 0.000 1.049 148 R CB 0.151 30.357 30.300 -0.157 0.000 0.956 148 R HN -0.019 nan 8.270 nan 0.000 0.422 149 P HA -0.183 nan 4.420 nan 0.000 0.218 149 P C 0.432 177.766 177.300 0.056 0.000 1.148 149 P CA 1.261 64.385 63.100 0.040 0.000 0.822 149 P CB 0.150 31.865 31.700 0.024 0.000 0.784 150 D N -1.490 118.959 120.400 0.083 0.000 2.355 150 D HA -0.020 4.622 4.640 0.002 0.000 0.218 150 D C 0.346 176.729 176.300 0.138 0.000 1.004 150 D CA 0.329 54.393 54.000 0.106 0.000 0.880 150 D CB -0.563 40.321 40.800 0.139 0.000 0.911 150 D HN 0.011 nan 8.370 nan 0.000 0.528 151 V N 0.961 120.976 119.914 0.168 0.000 2.432 151 V HA 0.297 4.418 4.120 0.002 0.000 0.275 151 V C 0.266 176.480 176.094 0.199 0.000 1.043 151 V CA -0.786 61.654 62.300 0.232 0.000 0.925 151 V CB 1.334 33.337 31.823 0.299 0.000 0.985 151 V HN 0.043 nan 8.190 nan 0.000 0.466 152 R N 4.104 124.697 120.500 0.155 0.000 2.494 152 R HA 0.598 4.939 4.340 0.002 0.000 0.305 152 R C -1.478 174.906 176.300 0.141 0.000 0.959 152 R CA -0.532 55.584 56.100 0.027 0.000 0.864 152 R CB 1.579 31.854 30.300 -0.042 0.000 1.159 152 R HN 0.767 nan 8.270 nan 0.000 0.446 153 Y N 0.027 120.419 120.300 0.155 0.000 2.598 153 Y HA 0.869 5.420 4.550 0.002 0.000 0.340 153 Y C -0.185 175.816 175.900 0.169 0.000 1.038 153 Y CA -1.324 56.899 58.100 0.205 0.000 1.100 153 Y CB 1.578 40.219 38.460 0.303 0.000 1.281 153 Y HN 0.609 nan 8.280 nan 0.000 0.488 154 G N 0.836 109.855 108.800 0.363 0.000 2.571 154 G HA2 0.698 4.660 3.960 0.002 0.000 0.304 154 G HA3 0.698 4.660 3.960 0.002 0.000 0.304 154 G C -1.984 173.152 174.900 0.393 0.000 1.314 154 G CA -1.033 44.178 45.100 0.186 0.000 0.975 154 G HN 0.917 nan 8.290 nan 0.000 0.485 155 F N -0.174 119.880 119.950 0.174 0.000 2.654 155 F HA 0.779 5.307 4.527 0.002 0.000 0.308 155 F C 0.059 175.874 175.800 0.025 0.000 1.108 155 F CA -1.356 56.710 58.000 0.110 0.000 0.957 155 F CB 0.995 40.023 39.000 0.047 0.000 1.309 155 F HN 0.665 nan 8.300 nan 0.000 0.446 156 S N 0.744 116.551 115.700 0.178 0.000 2.655 156 S HA 0.311 4.782 4.470 0.002 0.000 0.265 156 S C -0.281 174.401 174.600 0.137 0.000 1.240 156 S CA -0.787 57.453 58.200 0.066 0.000 0.986 156 S CB 0.710 63.926 63.200 0.027 0.000 0.985 156 S HN 0.841 nan 8.310 nan 0.000 0.562 157 N N 1.721 120.454 118.700 0.055 0.000 2.438 157 N HA 0.209 4.950 4.740 0.002 0.000 0.267 157 N C -1.931 173.635 175.510 0.094 0.000 1.222 157 N CA -1.925 51.171 53.050 0.076 0.000 0.930 157 N CB 0.787 39.286 38.487 0.021 0.000 1.083 157 N HN 0.275 nan 8.380 nan 0.000 0.476 158 P HA -0.022 nan 4.420 nan 0.000 0.220 158 P C 0.726 178.143 177.300 0.195 0.000 1.148 158 P CA 0.789 63.998 63.100 0.181 0.000 0.803 158 P CB 0.381 32.185 31.700 0.173 0.000 0.782 159 N N 0.053 118.821 118.700 0.113 0.000 2.309 159 N HA -0.124 4.618 4.740 0.002 0.000 0.182 159 N C 0.651 176.201 175.510 0.066 0.000 1.018 159 N CA 1.638 54.733 53.050 0.075 0.000 0.876 159 N CB -0.282 38.229 38.487 0.041 0.000 0.972 159 N HN 0.374 nan 8.380 nan 0.000 0.434 160 D N -2.480 117.955 120.400 0.058 0.000 2.525 160 D HA 0.127 4.768 4.640 0.002 0.000 0.231 160 D C -0.672 175.634 176.300 0.010 0.000 1.216 160 D CA -0.331 53.684 54.000 0.025 0.000 0.813 160 D CB 0.229 41.018 40.800 -0.019 0.000 1.108 160 D HN -0.129 nan 8.370 nan 0.000 0.524 161 D N -0.484 119.914 120.400 -0.003 0.000 2.896 161 D HA 0.326 4.967 4.640 0.002 0.000 0.241 161 D C -2.010 174.065 176.300 -0.376 0.000 1.188 161 D CA -2.280 51.660 54.000 -0.101 0.000 0.879 161 D CB 2.691 43.450 40.800 -0.068 0.000 1.553 161 D HN -0.346 nan 8.370 nan 0.000 0.515 162 P HA -0.124 nan 4.420 nan 0.000 0.215 162 P C 0.928 177.732 177.300 -0.827 0.000 1.157 162 P CA 1.767 64.226 63.100 -1.067 0.000 0.874 162 P CB 0.188 31.651 31.700 -0.394 0.000 0.790 163 A N -0.668 121.941 122.820 -0.352 0.000 2.070 163 A HA -0.069 4.253 4.320 0.002 0.000 0.220 163 A C 2.362 179.780 177.584 -0.277 0.000 1.159 163 A CA 1.940 53.756 52.037 -0.368 0.000 0.656 163 A CB -1.689 17.095 19.000 -0.361 0.000 0.800 163 A HN 0.294 nan 8.150 nan 0.000 0.453 164 G N -0.386 108.268 108.800 -0.243 0.000 2.404 164 G HA2 -0.133 3.828 3.960 0.002 0.000 0.214 164 G HA3 -0.133 3.828 3.960 0.002 0.000 0.214 164 G C 1.449 176.291 174.900 -0.097 0.000 1.189 164 G CA 1.133 46.192 45.100 -0.069 0.000 0.789 164 G HN 0.790 nan 8.290 nan 0.000 0.533 165 Y N 0.364 120.626 120.300 -0.063 0.000 2.457 165 Y HA 0.296 4.848 4.550 0.002 0.000 0.292 165 Y C 2.616 178.428 175.900 -0.147 0.000 1.125 165 Y CA 0.364 58.403 58.100 -0.102 0.000 1.254 165 Y CB -0.478 37.934 38.460 -0.079 0.000 1.012 165 Y HN 0.023 nan 8.280 nan 0.000 0.555 166 R N 0.929 121.358 120.500 -0.119 0.000 2.148 166 R HA -0.109 4.233 4.340 0.002 0.000 0.227 166 R C 2.497 178.685 176.300 -0.186 0.000 1.103 166 R CA 1.351 57.385 56.100 -0.109 0.000 0.983 166 R CB -0.362 29.828 30.300 -0.184 0.000 0.874 166 R HN 0.601 nan 8.270 nan 0.000 0.451 167 S N 0.569 116.078 115.700 -0.318 0.000 2.382 167 S HA -0.147 4.324 4.470 0.002 0.000 0.228 167 S C 1.800 176.031 174.600 -0.615 0.000 1.027 167 S CA 0.718 58.519 58.200 -0.665 0.000 0.991 167 S CB -0.043 62.591 63.200 -0.944 0.000 0.823 167 S HN 0.210 nan 8.310 nan 0.000 0.469 168 Q N 0.799 120.382 119.800 -0.362 0.000 2.137 168 Q HA 0.202 4.544 4.340 0.002 0.000 0.198 168 Q C 2.258 178.216 176.000 -0.069 0.000 0.960 168 Q CA 0.994 56.731 55.803 -0.109 0.000 0.847 168 Q CB -0.507 28.206 28.738 -0.042 0.000 0.915 168 Q HN 0.628 nan 8.270 nan 0.000 0.448 169 M N -0.130 119.417 119.600 -0.090 0.000 2.099 169 M HA -0.135 4.346 4.480 0.002 0.000 0.262 169 M C 2.280 178.560 176.300 -0.033 0.000 1.067 169 M CA 1.077 56.333 55.300 -0.072 0.000 1.124 169 M CB -0.261 32.313 32.600 -0.043 0.000 1.353 169 M HN -0.047 nan 8.290 nan 0.000 0.410 170 V N 0.092 119.992 119.914 -0.025 0.000 2.261 170 V HA -0.270 3.851 4.120 0.002 0.000 0.246 170 V C 2.309 178.517 176.094 0.190 0.000 1.047 170 V CA 2.396 64.726 62.300 0.050 0.000 1.015 170 V CB -1.143 30.702 31.823 0.037 0.000 0.642 170 V HN 0.514 nan 8.190 nan 0.000 0.446 171 T N -0.864 113.826 114.554 0.226 0.000 2.788 171 T HA -0.239 4.113 4.350 0.002 0.000 0.268 171 T C 1.915 176.779 174.700 0.274 0.000 1.044 171 T CA 1.425 63.745 62.100 0.367 0.000 1.139 171 T CB -0.240 68.825 68.868 0.328 0.000 0.867 171 T HN 0.359 nan 8.240 nan 0.000 0.454 172 Q N 0.796 120.656 119.800 0.099 0.000 2.083 172 Q HA 0.081 4.422 4.340 0.002 0.000 0.198 172 Q C 2.286 178.287 176.000 0.001 0.000 0.969 172 Q CA 1.079 56.826 55.803 -0.094 0.000 0.838 172 Q CB -0.387 28.098 28.738 -0.421 0.000 0.900 172 Q HN 0.505 nan 8.270 nan 0.000 0.436 173 L N 0.352 121.601 121.223 0.043 0.000 2.275 173 L HA -0.104 4.238 4.340 0.002 0.000 0.215 173 L C 2.392 179.341 176.870 0.131 0.000 1.119 173 L CA 0.775 55.663 54.840 0.079 0.000 0.790 173 L CB -0.545 41.572 42.059 0.098 0.000 0.919 173 L HN 0.121 nan 8.230 nan 0.000 0.443 174 A N -0.096 122.843 122.820 0.197 0.000 2.015 174 A HA -0.184 4.138 4.320 0.002 0.000 0.219 174 A C 2.160 179.857 177.584 0.188 0.000 1.163 174 A CA 1.256 53.477 52.037 0.308 0.000 0.646 174 A CB -0.258 18.976 19.000 0.390 0.000 0.806 174 A HN 0.449 nan 8.150 nan 0.000 0.448 175 E N -0.659 119.583 120.200 0.071 0.000 2.031 175 E HA -0.155 4.196 4.350 0.002 0.000 0.193 175 E C 2.178 178.798 176.600 0.034 0.000 0.994 175 E CA 1.401 57.809 56.400 0.013 0.000 0.800 175 E CB -0.238 29.467 29.700 0.008 0.000 0.752 175 E HN 0.564 nan 8.360 nan 0.000 0.447 176 S N -0.578 115.152 115.700 0.049 0.000 2.453 176 S HA -0.120 4.352 4.470 0.002 0.000 0.231 176 S C 1.700 176.321 174.600 0.034 0.000 1.005 176 S CA 0.493 58.714 58.200 0.035 0.000 0.949 176 S CB -0.097 63.124 63.200 0.035 0.000 0.774 176 S HN 0.346 nan 8.310 nan 0.000 0.510 177 Y N 0.575 120.825 120.300 -0.083 0.000 2.231 177 Y HA 0.089 4.640 4.550 0.002 0.000 0.294 177 Y C 1.137 176.884 175.900 -0.255 0.000 1.120 177 Y CA 1.369 59.345 58.100 -0.207 0.000 1.141 177 Y CB -0.231 38.028 38.460 -0.335 0.000 1.022 177 Y HN 0.326 nan 8.280 nan 0.000 0.523 178 Y N 1.018 121.343 120.300 0.041 0.000 2.461 178 Y HA 0.150 4.701 4.550 0.002 0.000 0.277 178 Y C 0.193 176.047 175.900 -0.077 0.000 1.182 178 Y CA -0.062 58.012 58.100 -0.042 0.000 1.276 178 Y CB -0.573 37.852 38.460 -0.059 0.000 1.087 178 Y HN 0.128 nan 8.280 nan 0.000 0.519 179 N N 1.690 120.404 118.700 0.023 0.000 2.714 179 N HA -0.217 4.525 4.740 0.002 0.000 0.253 179 N C -1.249 174.267 175.510 0.011 0.000 1.024 179 N CA 1.267 54.318 53.050 0.002 0.000 0.726 179 N CB -1.065 37.415 38.487 -0.013 0.000 0.908 179 N HN 0.426 nan 8.380 nan 0.000 0.542 180 D N 0.489 120.884 120.400 -0.008 0.000 2.375 180 D HA 0.117 4.759 4.640 0.002 0.000 0.241 180 D C 0.252 176.529 176.300 -0.039 0.000 1.361 180 D CA -0.498 53.483 54.000 -0.031 0.000 0.995 180 D CB 0.586 41.344 40.800 -0.071 0.000 1.312 180 D HN 0.137 nan 8.370 nan 0.000 0.576 181 D N 2.705 123.096 120.400 -0.015 0.000 2.371 181 D HA -0.099 4.543 4.640 0.002 0.000 0.234 181 D C 0.919 177.223 176.300 0.007 0.000 1.049 181 D CA 0.218 54.216 54.000 -0.002 0.000 0.907 181 D CB 0.183 40.985 40.800 0.003 0.000 0.891 181 D HN 0.302 nan 8.370 nan 0.000 0.531 182 M N -0.197 119.399 119.600 -0.008 0.000 2.313 182 M HA 0.265 4.746 4.480 0.002 0.000 0.273 182 M C 1.690 177.983 176.300 -0.012 0.000 1.049 182 M CA -0.273 55.028 55.300 0.001 0.000 1.004 182 M CB 0.255 32.854 32.600 -0.001 0.000 1.461 182 M HN 0.021 nan 8.290 nan 0.000 0.514 183 I N -0.476 120.063 120.570 -0.052 0.000 2.127 183 I HA -0.347 3.824 4.170 0.002 0.000 0.241 183 I C 2.376 178.485 176.117 -0.013 0.000 1.075 183 I CA 1.750 62.988 61.300 -0.103 0.000 1.334 183 I CB -0.537 37.289 38.000 -0.289 0.000 1.040 183 I HN 0.184 nan 8.210 nan 0.000 0.405 184 Y N 1.364 121.629 120.300 -0.059 0.000 2.314 184 Y HA -0.257 4.294 4.550 0.002 0.000 0.293 184 Y C 2.256 178.154 175.900 -0.004 0.000 1.129 184 Y CA 1.632 59.716 58.100 -0.027 0.000 1.201 184 Y CB -0.168 38.277 38.460 -0.026 0.000 0.999 184 Y HN 0.185 nan 8.280 nan 0.000 0.541 185 D N -0.074 120.348 120.400 0.036 0.000 2.097 185 D HA -0.167 4.474 4.640 0.002 0.000 0.197 185 D C 1.486 177.757 176.300 -0.048 0.000 0.984 185 D CA 1.606 55.605 54.000 -0.003 0.000 0.826 185 D CB -0.120 40.706 40.800 0.043 0.000 0.973 185 D HN 0.350 nan 8.370 nan 0.000 0.460 186 D N 0.074 120.456 120.400 -0.030 0.000 2.097 186 D HA -0.100 4.542 4.640 0.002 0.000 0.195 186 D C 2.287 178.589 176.300 0.005 0.000 0.989 186 D CA 0.654 54.647 54.000 -0.012 0.000 0.827 186 D CB -0.237 40.559 40.800 -0.007 0.000 0.966 186 D HN 0.317 nan 8.370 nan 0.000 0.456 187 L N -0.591 120.618 121.223 -0.024 0.000 2.127 187 L HA -0.015 4.326 4.340 0.002 0.000 0.203 187 L C 2.168 179.066 176.870 0.047 0.000 1.080 187 L CA 0.680 55.558 54.840 0.063 0.000 0.768 187 L CB -0.162 41.879 42.059 -0.029 0.000 0.924 187 L HN 0.020 nan 8.230 nan 0.000 0.444 188 M N -0.891 118.556 119.600 -0.254 0.000 2.940 188 M HA 0.083 4.565 4.480 0.002 0.000 0.248 188 M C 2.272 178.433 176.300 -0.232 0.000 1.379 188 M CA 0.994 56.087 55.300 -0.346 0.000 1.262 188 M CB -0.772 31.286 32.600 -0.902 0.000 1.201 188 M HN 0.077 nan 8.290 nan 0.000 0.553 189 L N 0.539 121.591 121.223 -0.285 0.000 2.079 189 L HA -0.144 4.197 4.340 0.002 0.000 0.210 189 L C 2.487 179.344 176.870 -0.023 0.000 1.081 189 L CA 1.404 56.198 54.840 -0.077 0.000 0.752 189 L CB -0.900 41.160 42.059 0.001 0.000 0.896 189 L HN 0.309 nan 8.230 nan 0.000 0.433 190 A N -0.905 121.900 122.820 -0.025 0.000 2.169 190 A HA -0.031 4.291 4.320 0.002 0.000 0.212 190 A C 1.710 179.300 177.584 0.010 0.000 1.153 190 A CA 0.784 52.821 52.037 0.000 0.000 0.756 190 A CB -0.173 18.829 19.000 0.004 0.000 0.813 190 A HN 0.404 nan 8.150 nan 0.000 0.471 191 N N -0.575 118.135 118.700 0.017 0.000 2.197 191 N HA 0.053 4.795 4.740 0.002 0.000 0.201 191 N C 0.438 175.970 175.510 0.037 0.000 1.148 191 N CA 1.107 54.175 53.050 0.029 0.000 0.883 191 N CB 0.809 39.328 38.487 0.053 0.000 1.012 191 N HN 0.632 nan 8.380 nan 0.000 0.507 192 T N -4.692 109.888 114.554 0.042 0.000 2.669 192 T HA 0.534 4.886 4.350 0.002 0.000 0.283 192 T C 1.014 175.742 174.700 0.047 0.000 1.019 192 T CA -0.529 61.608 62.100 0.060 0.000 1.039 192 T CB 1.397 70.335 68.868 0.117 0.000 1.374 192 T HN -0.121 nan 8.240 nan 0.000 0.523 193 G N -0.402 108.431 108.800 0.056 0.000 2.880 193 G HA2 0.265 4.226 3.960 0.002 0.000 0.209 193 G HA3 0.265 4.226 3.960 0.002 0.000 0.209 193 G C 0.393 175.334 174.900 0.067 0.000 1.157 193 G CA -0.267 44.863 45.100 0.050 0.000 0.779 193 G HN 0.530 nan 8.290 nan 0.000 0.539 194 M N 2.211 121.864 119.600 0.088 0.000 2.248 194 M HA 0.285 4.766 4.480 0.002 0.000 0.345 194 M C 0.920 177.297 176.300 0.129 0.000 1.243 194 M CA 0.415 55.788 55.300 0.121 0.000 1.090 194 M CB 1.055 33.743 32.600 0.148 0.000 1.683 194 M HN 0.174 nan 8.290 nan 0.000 0.450 195 T N 1.401 116.050 114.554 0.159 0.000 2.927 195 T HA 0.864 5.216 4.350 0.002 0.000 0.286 195 T C -1.011 173.823 174.700 0.223 0.000 1.040 195 T CA -1.085 61.106 62.100 0.153 0.000 1.010 195 T CB 1.337 70.252 68.868 0.078 0.000 1.177 195 T HN 0.705 nan 8.240 nan 0.000 0.546 196 L N 1.335 122.674 121.223 0.193 0.000 2.493 196 L HA 0.684 5.026 4.340 0.002 0.000 0.265 196 L C -0.742 176.210 176.870 0.137 0.000 0.954 196 L CA -0.399 54.541 54.840 0.166 0.000 0.844 196 L CB 2.161 44.283 42.059 0.106 0.000 1.302 196 L HN 1.204 nan 8.230 nan 0.000 0.405 197 T N -0.486 114.160 114.554 0.154 0.000 2.924 197 T HA 0.648 4.999 4.350 0.002 0.000 0.291 197 T C -0.385 174.343 174.700 0.047 0.000 1.045 197 T CA -0.672 61.493 62.100 0.109 0.000 1.015 197 T CB 1.842 70.814 68.868 0.174 0.000 1.103 197 T HN 0.487 nan 8.240 nan 0.000 0.496 198 T N 2.410 116.981 114.554 0.029 0.000 2.771 198 T HA 0.393 4.744 4.350 0.002 0.000 0.281 198 T C 0.017 174.721 174.700 0.007 0.000 0.982 198 T CA -0.670 61.433 62.100 0.005 0.000 0.978 198 T CB 0.993 69.862 68.868 0.001 0.000 0.930 198 T HN 0.641 nan 8.240 nan 0.000 0.447 199 E N 1.773 121.969 120.200 -0.006 0.000 2.369 199 E HA 0.116 4.467 4.350 0.002 0.000 0.255 199 E C 0.848 177.445 176.600 -0.005 0.000 1.172 199 E CA -0.472 55.925 56.400 -0.005 0.000 0.932 199 E CB 0.948 30.638 29.700 -0.017 0.000 1.040 199 E HN 0.641 nan 8.360 nan 0.000 0.454 200 E N 0.845 121.043 120.200 -0.003 0.000 2.265 200 E HA -0.177 4.174 4.350 0.002 0.000 0.196 200 E C 1.078 177.675 176.600 -0.005 0.000 0.996 200 E CA 0.780 57.179 56.400 -0.003 0.000 0.832 200 E CB -0.033 29.666 29.700 -0.002 0.000 0.756 200 E HN 0.382 nan 8.360 nan 0.000 0.491 201 N N -0.582 118.113 118.700 -0.008 0.000 2.336 201 N HA 0.022 4.763 4.740 0.002 0.000 0.189 201 N C 1.159 176.664 175.510 -0.009 0.000 1.113 201 N CA 0.862 53.908 53.050 -0.008 0.000 0.858 201 N CB 0.814 39.295 38.487 -0.009 0.000 0.970 201 N HN 0.155 nan 8.380 nan 0.000 0.471 202 G N -0.828 107.966 108.800 -0.010 0.000 2.176 202 G HA2 -0.252 3.710 3.960 0.002 0.000 0.232 202 G HA3 -0.252 3.710 3.960 0.002 0.000 0.232 202 G C -0.065 174.824 174.900 -0.018 0.000 0.986 202 G CA 0.264 45.357 45.100 -0.011 0.000 0.643 202 G HN 0.431 nan 8.290 nan 0.000 0.522 203 T N 1.659 116.199 114.554 -0.023 0.000 2.901 203 T HA 0.553 4.904 4.350 0.002 0.000 0.301 203 T C 0.661 175.332 174.700 -0.050 0.000 1.012 203 T CA 0.653 62.732 62.100 -0.035 0.000 1.135 203 T CB 1.582 70.427 68.868 -0.037 0.000 0.936 203 T HN 1.347 nan 8.240 nan 0.000 0.539 204 A N 3.298 126.076 122.820 -0.070 0.000 2.289 204 A HA 0.610 4.932 4.320 0.002 0.000 0.298 204 A C -0.421 177.082 177.584 -0.134 0.000 1.208 204 A CA -0.605 51.373 52.037 -0.097 0.000 0.845 204 A CB 0.155 19.078 19.000 -0.129 0.000 1.125 204 A HN 0.688 nan 8.150 nan 0.000 0.517 205 L N 4.246 125.389 121.223 -0.134 0.000 2.294 205 L HA 0.550 4.892 4.340 0.002 0.000 0.283 205 L C -0.719 175.993 176.870 -0.264 0.000 1.015 205 L CA -0.226 54.482 54.840 -0.220 0.000 0.831 205 L CB 0.791 42.706 42.059 -0.241 0.000 1.217 205 L HN 0.605 nan 8.230 nan 0.000 0.420 206 I N 5.433 125.841 120.570 -0.269 0.000 2.352 206 I HA 0.227 4.399 4.170 0.002 0.000 0.290 206 I C -0.063 175.926 176.117 -0.213 0.000 1.036 206 I CA -0.298 60.902 61.300 -0.167 0.000 1.336 206 I CB 0.247 38.163 38.000 -0.141 0.000 1.407 206 I HN 0.482 nan 8.210 nan 0.000 0.497 207 H N 5.954 125.027 119.070 0.006 0.000 2.489 207 H HA 0.389 4.946 4.556 0.002 0.000 0.322 207 H C -0.647 174.697 175.328 0.028 0.000 1.091 207 H CA -0.591 55.461 56.048 0.006 0.000 1.291 207 H CB 1.979 31.745 29.762 0.006 0.000 1.436 207 H HN 0.223 nan 8.280 nan 0.000 0.480 208 V N 6.529 126.514 119.914 0.118 0.000 2.384 208 V HA 0.187 4.309 4.120 0.002 0.000 0.287 208 V C -1.745 174.399 176.094 0.084 0.000 1.020 208 V CA -1.457 60.900 62.300 0.095 0.000 0.850 208 V CB 1.614 33.481 31.823 0.073 0.000 0.987 208 V HN 0.666 nan 8.190 nan 0.000 0.436 209 P HA 0.351 nan 4.420 nan 0.000 0.323 209 P C -0.333 176.990 177.300 0.037 0.000 1.309 209 P CA -0.429 62.701 63.100 0.049 0.000 0.739 209 P CB 0.744 32.468 31.700 0.040 0.000 1.454 210 A N -0.118 122.716 122.820 0.023 0.000 2.483 210 A HA 0.110 4.431 4.320 0.002 0.000 0.238 210 A C 1.813 179.406 177.584 0.016 0.000 1.070 210 A CA 0.268 52.314 52.037 0.015 0.000 0.770 210 A CB -0.947 18.057 19.000 0.006 0.000 1.008 210 A HN 0.453 nan 8.150 nan 0.000 0.497 211 S N 0.608 116.314 115.700 0.010 0.000 2.402 211 S HA -0.173 4.299 4.470 0.002 0.000 0.233 211 S C 1.874 176.474 174.600 -0.000 0.000 1.030 211 S CA 1.721 59.925 58.200 0.007 0.000 1.003 211 S CB -0.197 63.001 63.200 -0.004 0.000 0.813 211 S HN 0.914 nan 8.310 nan 0.000 0.477 212 E N 1.378 121.576 120.200 -0.005 0.000 2.371 212 E HA -0.048 4.303 4.350 0.002 0.000 0.194 212 E C 0.883 177.481 176.600 -0.004 0.000 1.012 212 E CA 0.661 57.055 56.400 -0.009 0.000 0.860 212 E CB -0.289 29.404 29.700 -0.013 0.000 0.811 212 E HN 0.553 nan 8.360 nan 0.000 0.502 213 E N 0.523 120.726 120.200 0.004 0.000 2.465 213 E HA 0.178 4.529 4.350 0.002 0.000 0.191 213 E C 1.755 178.366 176.600 0.019 0.000 1.053 213 E CA -0.199 56.206 56.400 0.009 0.000 0.869 213 E CB 0.069 29.775 29.700 0.010 0.000 0.977 213 E HN 0.315 nan 8.360 nan 0.000 0.483 214 I N 0.509 121.092 120.570 0.023 0.000 2.394 214 I HA -0.167 4.005 4.170 0.002 0.000 0.251 214 I C 0.601 176.734 176.117 0.028 0.000 1.136 214 I CA 0.242 61.566 61.300 0.041 0.000 1.425 214 I CB -0.146 37.886 38.000 0.054 0.000 1.079 214 I HN -0.128 nan 8.210 nan 0.000 0.425 215 S N 1.657 117.360 115.700 0.006 0.000 3.255 215 S HA -0.098 4.373 4.470 0.002 0.000 0.358 215 S C -1.978 172.616 174.600 -0.009 0.000 0.915 215 S CA -0.261 57.935 58.200 -0.007 0.000 1.335 215 S CB -1.558 61.640 63.200 -0.003 0.000 0.938 215 S HN 0.339 nan 8.310 nan 0.000 0.550 216 P HA 0.178 nan 4.420 nan 0.000 0.271 216 P C -0.037 177.233 177.300 -0.050 0.000 1.218 216 P CA -0.458 62.619 63.100 -0.039 0.000 0.780 216 P CB 0.520 32.160 31.700 -0.100 0.000 0.901 217 N N 1.418 120.090 118.700 -0.046 0.000 2.399 217 N HA -0.005 4.736 4.740 0.002 0.000 0.259 217 N C 1.249 176.709 175.510 -0.084 0.000 1.160 217 N CA 0.188 53.208 53.050 -0.051 0.000 0.946 217 N CB -0.026 38.438 38.487 -0.037 0.000 1.156 217 N HN 0.350 nan 8.380 nan 0.000 0.489 218 T N -0.134 114.375 114.554 -0.074 0.000 2.946 218 T HA -0.110 4.242 4.350 0.002 0.000 0.271 218 T C 1.456 176.106 174.700 -0.084 0.000 1.104 218 T CA 1.196 63.245 62.100 -0.084 0.000 1.114 218 T CB -0.145 68.685 68.868 -0.064 0.000 0.867 218 T HN 0.310 nan 8.240 nan 0.000 0.513 219 S N 0.741 116.399 115.700 -0.071 0.000 2.470 219 S HA 0.142 4.613 4.470 0.002 0.000 0.225 219 S C 1.859 176.409 174.600 -0.082 0.000 1.006 219 S CA 0.259 58.424 58.200 -0.058 0.000 0.934 219 S CB 0.033 63.212 63.200 -0.035 0.000 0.778 219 S HN 0.421 nan 8.310 nan 0.000 0.517 220 K N 0.009 120.329 120.400 -0.134 0.000 2.424 220 K HA 0.413 4.735 4.320 0.002 0.000 0.198 220 K C 0.207 176.501 176.600 -0.510 0.000 1.190 220 K CA 0.375 56.514 56.287 -0.247 0.000 0.935 220 K CB 0.759 33.157 32.500 -0.169 0.000 1.087 220 K HN 0.285 nan 8.250 nan 0.000 0.524 221 I N 1.299 121.655 120.570 -0.356 0.000 2.582 221 I HA 0.358 4.529 4.170 0.002 0.000 0.292 221 I C -0.879 175.076 176.117 -0.271 0.000 1.066 221 I CA -0.764 60.313 61.300 -0.372 0.000 1.053 221 I CB 2.423 40.268 38.000 -0.257 0.000 1.241 221 I HN -0.114 nan 8.210 nan 0.000 0.421 222 M N 6.976 126.411 119.600 -0.275 0.000 2.167 222 M HA 0.514 4.995 4.480 0.002 0.000 0.333 222 M C -2.002 174.094 176.300 -0.339 0.000 1.030 222 M CA -0.755 54.406 55.300 -0.232 0.000 0.963 222 M CB 1.715 34.224 32.600 -0.151 0.000 1.589 222 M HN 0.496 nan 8.290 nan 0.000 0.431 223 L N 5.576 126.610 121.223 -0.316 0.000 2.329 223 L HA 0.697 5.039 4.340 0.002 0.000 0.279 223 L C -1.072 175.683 176.870 -0.193 0.000 1.014 223 L CA -0.086 54.542 54.840 -0.352 0.000 0.814 223 L CB 1.244 43.108 42.059 -0.324 0.000 1.257 223 L HN 0.707 nan 8.230 nan 0.000 0.424 224 R N 1.846 122.253 120.500 -0.154 0.000 2.888 224 R HA 0.363 4.705 4.340 0.002 0.000 0.266 224 R C 0.556 176.816 176.300 -0.066 0.000 1.020 224 R CA -0.415 55.631 56.100 -0.091 0.000 0.963 224 R CB 1.632 31.892 30.300 -0.067 0.000 1.197 224 R HN 0.743 nan 8.270 nan 0.000 0.481 225 S N 0.720 116.386 115.700 -0.056 0.000 2.383 225 S HA -0.012 4.460 4.470 0.002 0.000 0.227 225 S C 0.888 175.464 174.600 -0.040 0.000 1.026 225 S CA 1.145 59.315 58.200 -0.051 0.000 0.981 225 S CB 0.121 63.282 63.200 -0.064 0.000 0.818 225 S HN 0.488 nan 8.310 nan 0.000 0.472 226 M N 0.175 119.755 119.600 -0.032 0.000 2.518 226 M HA 0.545 5.026 4.480 0.002 0.000 0.300 226 M C 0.724 177.031 176.300 0.011 0.000 1.175 226 M CA -0.732 54.561 55.300 -0.012 0.000 0.890 226 M CB 1.691 34.280 32.600 -0.017 0.000 1.710 226 M HN -0.027 nan 8.290 nan 0.000 0.453 227 E N 2.249 122.470 120.200 0.036 0.000 2.160 227 E HA -0.130 4.221 4.350 0.002 0.000 0.195 227 E C 1.329 177.972 176.600 0.071 0.000 0.991 227 E CA 2.179 58.612 56.400 0.055 0.000 0.810 227 E CB -0.846 28.894 29.700 0.067 0.000 0.742 227 E HN 0.783 nan 8.360 nan 0.000 0.466 228 V N -1.408 118.559 119.914 0.087 0.000 3.510 228 V HA 0.053 4.174 4.120 0.002 0.000 0.270 228 V C 1.513 177.648 176.094 0.068 0.000 1.201 228 V CA 1.128 63.491 62.300 0.105 0.000 1.166 228 V CB -0.668 31.244 31.823 0.148 0.000 0.825 228 V HN 0.036 nan 8.190 nan 0.000 0.484 229 E N 0.117 120.338 120.200 0.034 0.000 2.452 229 E HA 0.261 4.612 4.350 0.002 0.000 0.197 229 E C 1.711 178.310 176.600 -0.001 0.000 1.022 229 E CA 0.124 56.533 56.400 0.015 0.000 0.890 229 E CB 0.273 29.970 29.700 -0.005 0.000 0.918 229 E HN 0.557 nan 8.360 nan 0.000 0.496 230 L N 0.359 121.580 121.223 -0.002 0.000 2.509 230 L HA 0.018 4.359 4.340 0.002 0.000 0.222 230 L C 2.113 178.964 176.870 -0.031 0.000 1.123 230 L CA 0.294 55.122 54.840 -0.020 0.000 0.856 230 L CB 0.175 42.229 42.059 -0.008 0.000 0.985 230 L HN 0.010 nan 8.230 nan 0.000 0.456 231 S N -0.542 115.148 115.700 -0.017 0.000 2.382 231 S HA -0.163 4.308 4.470 0.002 0.000 0.228 231 S C 2.205 176.822 174.600 0.029 0.000 1.027 231 S CA 1.566 59.754 58.200 -0.021 0.000 0.991 231 S CB -0.106 62.950 63.200 -0.240 0.000 0.823 231 S HN 0.382 nan 8.310 nan 0.000 0.469 232 S N 1.699 117.413 115.700 0.024 0.000 2.382 232 S HA -0.002 4.469 4.470 0.002 0.000 0.228 232 S C 2.210 176.811 174.600 0.002 0.000 1.027 232 S CA 0.922 59.144 58.200 0.037 0.000 0.991 232 S CB -0.411 62.808 63.200 0.031 0.000 0.823 232 S HN 0.615 nan 8.310 nan 0.000 0.469 233 A N 0.865 123.667 122.820 -0.030 0.000 1.968 233 A HA 0.080 4.401 4.320 0.002 0.000 0.217 233 A C 2.040 179.570 177.584 -0.090 0.000 1.169 233 A CA 0.893 52.898 52.037 -0.053 0.000 0.638 233 A CB -0.451 18.514 19.000 -0.059 0.000 0.812 233 A HN 0.407 nan 8.150 nan 0.000 0.446 234 L N -0.118 121.017 121.223 -0.146 0.000 2.179 234 L HA -0.022 4.319 4.340 0.002 0.000 0.208 234 L C 2.093 178.828 176.870 -0.225 0.000 1.096 234 L CA 1.855 56.531 54.840 -0.274 0.000 0.779 234 L CB -0.406 41.326 42.059 -0.545 0.000 0.922 234 L HN 0.479 nan 8.230 nan 0.000 0.443 235 E N -1.099 119.053 120.200 -0.080 0.000 2.072 235 E HA -0.174 4.177 4.350 0.002 0.000 0.191 235 E C 1.821 178.429 176.600 0.014 0.000 0.985 235 E CA 1.666 58.097 56.400 0.051 0.000 0.801 235 E CB -0.180 29.616 29.700 0.159 0.000 0.750 235 E HN 0.633 nan 8.360 nan 0.000 0.452 236 T N -2.777 111.772 114.554 -0.007 0.000 3.088 236 T HA 0.160 4.512 4.350 0.002 0.000 0.259 236 T C 1.556 176.237 174.700 -0.033 0.000 1.122 236 T CA 0.476 62.569 62.100 -0.012 0.000 1.095 236 T CB 0.360 69.222 68.868 -0.010 0.000 0.930 236 T HN 0.301 nan 8.240 nan 0.000 0.508 237 G N 1.376 110.140 108.800 -0.059 0.000 2.143 237 G HA2 -0.319 3.643 3.960 0.002 0.000 0.249 237 G HA3 -0.319 3.643 3.960 0.002 0.000 0.249 237 G C 0.488 175.346 174.900 -0.070 0.000 0.981 237 G CA 0.536 45.591 45.100 -0.075 0.000 0.665 237 G HN 0.595 nan 8.290 nan 0.000 0.528 238 E N -0.218 119.944 120.200 -0.063 0.000 2.153 238 E HA 0.020 4.372 4.350 0.002 0.000 0.194 238 E C 1.527 178.089 176.600 -0.063 0.000 0.988 238 E CA 1.248 57.614 56.400 -0.056 0.000 0.811 238 E CB -0.074 29.596 29.700 -0.050 0.000 0.746 238 E HN 0.923 nan 8.360 nan 0.000 0.466 239 I N -3.269 117.253 120.570 -0.079 0.000 2.892 239 I HA 0.329 4.500 4.170 0.002 0.000 0.306 239 I C -0.150 175.895 176.117 -0.120 0.000 1.078 239 I CA -1.001 60.255 61.300 -0.073 0.000 1.032 239 I CB 2.075 40.044 38.000 -0.053 0.000 1.229 239 I HN -0.305 nan 8.210 nan 0.000 0.435 240 D N 1.667 121.995 120.400 -0.121 0.000 2.338 240 D HA 0.104 4.745 4.640 0.002 0.000 0.224 240 D C -0.366 175.553 176.300 -0.636 0.000 0.967 240 D CA 1.621 55.401 54.000 -0.367 0.000 0.896 240 D CB 0.215 40.834 40.800 -0.302 0.000 1.028 240 D HN 0.484 nan 8.370 nan 0.000 0.493 241 Y N -0.387 119.964 120.300 0.085 0.000 2.570 241 Y HA 0.542 5.093 4.550 0.002 0.000 0.345 241 Y C -0.575 175.358 175.900 0.054 0.000 1.014 241 Y CA -1.270 56.867 58.100 0.063 0.000 1.063 241 Y CB 2.041 40.526 38.460 0.041 0.000 1.272 241 Y HN -0.272 nan 8.280 nan 0.000 0.477 242 L N 1.641 122.952 121.223 0.147 0.000 2.516 242 L HA 0.489 4.830 4.340 0.002 0.000 0.267 242 L C -2.114 174.778 176.870 0.035 0.000 0.957 242 L CA -1.013 53.888 54.840 0.101 0.000 0.860 242 L CB 0.933 43.004 42.059 0.020 0.000 1.265 242 L HN 0.514 nan 8.230 nan 0.000 0.403 243 Y N 6.327 126.687 120.300 0.100 0.000 2.539 243 Y HA 0.577 5.129 4.550 0.003 0.000 0.352 243 Y C 0.398 176.253 175.900 -0.076 0.000 1.004 243 Y CA 0.549 58.645 58.100 -0.007 0.000 1.278 243 Y CB 0.589 39.054 38.460 0.008 0.000 1.136 243 Y HN 0.578 nan 8.280 nan 0.000 0.528 244 I N 1.408 121.970 120.570 -0.014 0.000 3.263 244 I HA 0.328 4.499 4.170 0.002 0.000 0.314 244 I C -1.258 174.758 176.117 -0.168 0.000 1.269 244 I CA -1.255 59.976 61.300 -0.115 0.000 0.942 244 I CB 1.835 39.863 38.000 0.047 0.000 1.305 244 I HN 0.232 nan 8.210 nan 0.000 0.474 245 Y N 2.093 122.424 120.300 0.052 0.000 2.357 245 Y HA 0.229 4.781 4.550 0.002 0.000 0.340 245 Y C 1.422 177.295 175.900 -0.045 0.000 1.260 245 Y CA 0.132 58.241 58.100 0.016 0.000 1.425 245 Y CB 0.327 38.828 38.460 0.070 0.000 1.326 245 Y HN 0.433 nan 8.280 nan 0.000 0.580 246 R N 0.451 120.980 120.500 0.048 0.000 2.096 246 R HA -0.172 4.169 4.340 0.002 0.000 0.235 246 R C 2.139 178.377 176.300 -0.103 0.000 1.127 246 R CA 1.711 57.691 56.100 -0.201 0.000 0.968 246 R CB -0.260 29.888 30.300 -0.254 0.000 0.861 246 R HN 0.915 nan 8.270 nan 0.000 0.440 247 S N -0.201 115.510 115.700 0.018 0.000 2.359 247 S HA -0.117 4.354 4.470 0.002 0.000 0.224 247 S C 2.053 176.691 174.600 0.062 0.000 1.035 247 S CA 1.530 59.747 58.200 0.029 0.000 1.018 247 S CB -0.715 62.500 63.200 0.025 0.000 0.876 247 S HN 0.164 nan 8.310 nan 0.000 0.448 248 V N 2.843 122.843 119.914 0.144 0.000 2.343 248 V HA -0.105 4.016 4.120 0.002 0.000 0.247 248 V C 3.156 179.376 176.094 0.211 0.000 1.051 248 V CA 1.616 64.041 62.300 0.209 0.000 1.036 248 V CB -1.665 30.337 31.823 0.299 0.000 0.654 248 V HN 0.682 nan 8.190 nan 0.000 0.451 249 A N -0.234 122.685 122.820 0.164 0.000 1.933 249 A HA -0.220 4.101 4.320 0.002 0.000 0.218 249 A C 2.198 179.835 177.584 0.088 0.000 1.175 249 A CA 1.786 53.944 52.037 0.201 0.000 0.628 249 A CB -0.416 18.702 19.000 0.196 0.000 0.814 249 A HN 0.627 nan 8.150 nan 0.000 0.444 250 E N -0.523 119.710 120.200 0.054 0.000 2.152 250 E HA -0.172 4.179 4.350 0.002 0.000 0.192 250 E C 2.182 178.760 176.600 -0.036 0.000 0.983 250 E CA 1.000 57.425 56.400 0.042 0.000 0.818 250 E CB -0.144 29.585 29.700 0.049 0.000 0.758 250 E HN 0.734 nan 8.360 nan 0.000 0.467 251 Q N -0.364 119.398 119.800 -0.064 0.000 2.167 251 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 251 Q C 1.374 177.181 176.000 -0.322 0.000 0.970 251 Q CA 1.148 56.853 55.803 -0.164 0.000 0.855 251 Q CB 0.020 28.660 28.738 -0.162 0.000 0.911 251 Q HN 0.418 nan 8.270 nan 0.000 0.438 252 H N -1.765 117.101 119.070 -0.340 0.000 2.562 252 H HA 0.188 4.745 4.556 0.002 0.000 0.267 252 H C 0.902 175.876 175.328 -0.590 0.000 0.959 252 H CA 0.651 56.338 56.048 -0.602 0.000 1.204 252 H CB 0.910 29.936 29.762 -1.226 0.000 1.430 252 H HN 0.383 nan 8.280 nan 0.000 0.545 253 G N -0.077 108.553 108.800 -0.282 0.000 2.132 253 G HA2 -0.260 3.701 3.960 0.002 0.000 0.228 253 G HA3 -0.260 3.701 3.960 0.002 0.000 0.228 253 G C -0.298 174.601 174.900 -0.002 0.000 1.000 253 G CA -0.204 44.829 45.100 -0.113 0.000 0.693 253 G HN 0.114 nan 8.290 nan 0.000 0.515 254 F N 0.904 120.901 119.950 0.078 0.000 2.375 254 F HA 0.577 5.105 4.527 0.002 0.000 0.313 254 F C 1.169 176.947 175.800 -0.037 0.000 1.176 254 F CA -1.095 56.909 58.000 0.007 0.000 1.142 254 F CB 0.430 39.442 39.000 0.020 0.000 1.275 254 F HN 0.183 nan 8.300 nan 0.000 0.544 255 E N -0.151 120.024 120.200 -0.043 0.000 2.280 255 E HA 0.450 4.802 4.350 0.002 0.000 0.264 255 E C -1.656 174.752 176.600 -0.319 0.000 1.064 255 E CA -0.627 55.532 56.400 -0.402 0.000 0.900 255 E CB 1.586 30.738 29.700 -0.914 0.000 1.123 255 E HN 0.532 nan 8.360 nan 0.000 0.418 256 Y N -3.113 117.052 120.300 -0.226 0.000 2.552 256 Y HA 0.463 5.014 4.550 0.002 0.000 0.337 256 Y C -1.210 174.805 175.900 0.191 0.000 1.094 256 Y CA -1.425 56.695 58.100 0.034 0.000 1.028 256 Y CB 0.503 38.991 38.460 0.047 0.000 1.321 256 Y HN 0.136 nan 8.280 nan 0.000 0.456 257 V N 3.286 123.442 119.914 0.403 0.000 2.408 257 V HA 0.595 4.716 4.120 0.002 0.000 0.267 257 V C 0.493 176.690 176.094 0.172 0.000 1.047 257 V CA -0.291 62.148 62.300 0.231 0.000 0.937 257 V CB 0.518 32.401 31.823 0.099 0.000 0.999 257 V HN 0.980 nan 8.190 nan 0.000 0.472 258 A N 7.314 130.246 122.820 0.187 0.000 2.438 258 A HA 0.535 4.856 4.320 0.002 0.000 0.280 258 A C -0.065 177.542 177.584 0.037 0.000 1.160 258 A CA -0.206 51.930 52.037 0.164 0.000 0.821 258 A CB -0.219 18.891 19.000 0.183 0.000 1.101 258 A HN 0.822 nan 8.150 nan 0.000 0.515 259 L N 3.848 125.035 121.223 -0.060 0.000 2.418 259 L HA 0.315 4.656 4.340 0.002 0.000 0.265 259 L C -1.997 174.818 176.870 -0.092 0.000 1.143 259 L CA -1.983 52.773 54.840 -0.139 0.000 0.809 259 L CB 0.658 42.542 42.059 -0.292 0.000 1.124 259 L HN 0.421 nan 8.230 nan 0.000 0.456 260 P HA 0.044 nan 4.420 nan 0.000 0.268 260 P C -1.999 175.127 177.300 -0.290 0.000 1.205 260 P CA -1.077 61.867 63.100 -0.260 0.000 0.771 260 P CB 0.080 31.382 31.700 -0.663 0.000 0.858 261 P HA -0.220 nan 4.420 nan 0.000 0.220 261 P C 0.962 177.950 177.300 -0.521 0.000 1.144 261 P CA 1.561 64.505 63.100 -0.261 0.000 0.800 261 P CB -0.300 31.290 31.700 -0.183 0.000 0.772 262 A N -0.180 122.135 122.820 -0.842 0.000 2.066 262 A HA -0.043 4.278 4.320 0.002 0.000 0.218 262 A C 2.049 179.551 177.584 -0.137 0.000 1.157 262 A CA 1.270 52.852 52.037 -0.758 0.000 0.670 262 A CB -1.090 17.577 19.000 -0.555 0.000 0.804 262 A HN 0.418 nan 8.150 nan 0.000 0.453 263 I N -4.109 116.389 120.570 -0.122 0.000 4.403 263 I HA 0.190 4.361 4.170 0.002 0.000 0.331 263 I C 0.845 176.945 176.117 -0.029 0.000 1.327 263 I CA 0.638 61.948 61.300 0.016 0.000 1.175 263 I CB 0.355 38.327 38.000 -0.047 0.000 1.165 263 I HN 0.083 nan 8.210 nan 0.000 0.413 264 D N 2.497 122.856 120.400 -0.068 0.000 2.336 264 D HA -0.015 4.626 4.640 0.002 0.000 0.229 264 D C 1.111 177.297 176.300 -0.190 0.000 1.061 264 D CA -0.033 53.894 54.000 -0.122 0.000 0.875 264 D CB -0.296 40.444 40.800 -0.100 0.000 0.904 264 D HN 0.522 nan 8.370 nan 0.000 0.525 265 L N 0.235 121.184 121.223 -0.456 0.000 3.717 265 L HA -0.253 4.089 4.340 0.002 0.000 0.414 265 L C 0.934 177.671 176.870 -0.222 0.000 1.228 265 L CA 0.674 55.053 54.840 -0.769 0.000 0.918 265 L CB -2.667 39.076 42.059 -0.527 0.000 1.865 265 L HN 0.310 nan 8.230 nan 0.000 0.922 266 S N -3.959 111.748 115.700 0.011 0.000 2.603 266 S HA 0.267 4.738 4.470 0.002 0.000 0.232 266 S C 0.476 175.185 174.600 0.181 0.000 1.016 266 S CA 0.309 58.564 58.200 0.092 0.000 0.976 266 S CB 1.196 64.435 63.200 0.064 0.000 0.921 266 S HN 0.343 nan 8.310 nan 0.000 0.516 267 S N 0.478 116.381 115.700 0.337 0.000 2.502 267 S HA 0.622 5.093 4.470 0.002 0.000 0.304 267 S C 0.505 175.290 174.600 0.308 0.000 1.097 267 S CA -0.806 57.578 58.200 0.308 0.000 1.045 267 S CB 1.035 64.452 63.200 0.361 0.000 1.019 267 S HN 0.358 nan 8.310 nan 0.000 0.481 268 L N 3.829 125.156 121.223 0.174 0.000 2.291 268 L HA 0.044 4.385 4.340 0.002 0.000 0.214 268 L C 2.208 179.099 176.870 0.035 0.000 1.120 268 L CA 1.040 55.948 54.840 0.113 0.000 0.799 268 L CB -0.249 41.850 42.059 0.066 0.000 0.925 268 L HN 0.710 nan 8.230 nan 0.000 0.446 269 E N -0.590 119.607 120.200 -0.005 0.000 2.152 269 E HA -0.162 4.190 4.350 0.002 0.000 0.192 269 E C 0.936 177.341 176.600 -0.325 0.000 0.983 269 E CA 1.056 57.356 56.400 -0.167 0.000 0.818 269 E CB 0.011 29.576 29.700 -0.224 0.000 0.758 269 E HN 0.506 nan 8.360 nan 0.000 0.467 270 Y N -0.054 120.124 120.300 -0.204 0.000 2.583 270 Y HA 0.267 4.818 4.550 0.002 0.000 0.294 270 Y C 1.702 177.112 175.900 -0.818 0.000 1.170 270 Y CA -0.128 57.686 58.100 -0.476 0.000 1.265 270 Y CB 0.086 38.214 38.460 -0.554 0.000 1.119 270 Y HN 0.042 nan 8.280 nan 0.000 0.522 271 A N -0.207 122.452 122.820 -0.268 0.000 1.972 271 A HA -0.186 4.136 4.320 0.002 0.000 0.219 271 A C 1.797 179.348 177.584 -0.055 0.000 1.169 271 A CA 2.023 54.020 52.037 -0.065 0.000 0.635 271 A CB -0.265 18.776 19.000 0.069 0.000 0.810 271 A HN 0.315 nan 8.150 nan 0.000 0.446 272 D N -0.469 119.875 120.400 -0.093 0.000 2.144 272 D HA -0.119 4.523 4.640 0.002 0.000 0.200 272 D C 1.775 178.052 176.300 -0.039 0.000 0.978 272 D CA 1.351 55.323 54.000 -0.047 0.000 0.833 272 D CB -0.382 40.386 40.800 -0.053 0.000 0.961 272 D HN 0.510 nan 8.370 nan 0.000 0.470 273 N N -0.500 118.144 118.700 -0.094 0.000 2.270 273 N HA -0.149 4.592 4.740 0.002 0.000 0.181 273 N C 1.404 176.940 175.510 0.045 0.000 1.016 273 N CA 0.846 53.874 53.050 -0.037 0.000 0.870 273 N CB -0.128 38.345 38.487 -0.023 0.000 0.979 273 N HN 0.093 nan 8.380 nan 0.000 0.431 274 Y N 0.699 121.038 120.300 0.064 0.000 2.242 274 Y HA -0.032 4.519 4.550 0.002 0.000 0.291 274 Y C 2.628 178.535 175.900 0.012 0.000 1.137 274 Y CA 1.059 59.181 58.100 0.037 0.000 1.181 274 Y CB -1.189 37.300 38.460 0.049 0.000 0.989 274 Y HN 0.141 nan 8.280 nan 0.000 0.527 275 S N -0.093 115.703 115.700 0.160 0.000 2.547 275 S HA -0.108 4.363 4.470 0.002 0.000 0.235 275 S C 1.391 176.011 174.600 0.033 0.000 0.980 275 S CA 0.512 58.758 58.200 0.076 0.000 0.941 275 S CB -0.460 62.773 63.200 0.054 0.000 0.763 275 S HN 0.433 nan 8.310 nan 0.000 0.532 276 K N 0.618 121.041 120.400 0.040 0.000 2.525 276 K HA 0.269 4.591 4.320 0.002 0.000 0.192 276 K C -0.084 176.506 176.600 -0.016 0.000 1.029 276 K CA 0.115 56.408 56.287 0.010 0.000 1.029 276 K CB 0.209 32.719 32.500 0.017 0.000 0.814 276 K HN 0.328 nan 8.250 nan 0.000 0.503 277 V N 0.959 120.862 119.914 -0.019 0.000 2.686 277 V HA 0.236 4.357 4.120 0.002 0.000 0.306 277 V C -1.736 174.307 176.094 -0.084 0.000 1.065 277 V CA -0.672 61.587 62.300 -0.068 0.000 0.894 277 V CB 2.036 33.809 31.823 -0.083 0.000 1.004 277 V HN 0.079 nan 8.190 nan 0.000 0.424 278 Q N 3.624 123.348 119.800 -0.126 0.000 2.413 278 Q HA 0.767 5.109 4.340 0.002 0.000 0.276 278 Q C -1.753 174.126 176.000 -0.202 0.000 1.099 278 Q CA -0.838 54.871 55.803 -0.156 0.000 0.814 278 Q CB 3.032 31.683 28.738 -0.146 0.000 1.379 278 Q HN 0.591 nan 8.270 nan 0.000 0.436 279 V N 1.290 121.061 119.914 -0.237 0.000 2.483 279 V HA 0.297 4.419 4.120 0.002 0.000 0.297 279 V C -0.730 175.210 176.094 -0.258 0.000 1.027 279 V CA -0.676 61.480 62.300 -0.240 0.000 0.855 279 V CB 1.746 33.447 31.823 -0.204 0.000 0.995 279 V HN 0.705 nan 8.190 nan 0.000 0.424 280 E N 4.949 125.008 120.200 -0.236 0.000 2.156 280 E HA 0.565 4.916 4.350 0.002 0.000 0.279 280 E C -0.576 175.968 176.600 -0.093 0.000 0.965 280 E CA -0.600 55.693 56.400 -0.178 0.000 0.789 280 E CB 1.231 30.819 29.700 -0.187 0.000 1.098 280 E HN 0.634 nan 8.360 nan 0.000 0.397 281 M N 3.046 122.600 119.600 -0.077 0.000 2.197 281 M HA 0.059 4.540 4.480 0.002 0.000 0.305 281 M C 1.362 177.663 176.300 0.002 0.000 1.162 281 M CA -0.268 55.016 55.300 -0.026 0.000 1.099 281 M CB 1.004 33.585 32.600 -0.032 0.000 1.430 281 M HN 0.469 nan 8.290 nan 0.000 0.481 282 V N 1.784 121.708 119.914 0.016 0.000 2.469 282 V HA -0.255 3.867 4.120 0.002 0.000 0.251 282 V C 1.897 177.997 176.094 0.011 0.000 1.064 282 V CA 2.497 64.809 62.300 0.021 0.000 1.066 282 V CB -0.724 31.111 31.823 0.019 0.000 0.667 282 V HN 1.012 nan 8.190 nan 0.000 0.461 283 N N 0.254 118.954 118.700 -0.001 0.000 2.461 283 N HA 0.149 4.890 4.740 0.002 0.000 0.188 283 N C 1.355 176.861 175.510 -0.007 0.000 1.134 283 N CA 1.222 54.269 53.050 -0.005 0.000 0.878 283 N CB 0.215 38.695 38.487 -0.012 0.000 0.972 283 N HN 0.702 nan 8.380 nan 0.000 0.456 284 G N -0.659 108.136 108.800 -0.008 0.000 2.176 284 G HA2 -0.233 3.728 3.960 0.002 0.000 0.232 284 G HA3 -0.233 3.728 3.960 0.002 0.000 0.232 284 G C -0.485 174.394 174.900 -0.035 0.000 0.986 284 G CA -0.109 44.985 45.100 -0.011 0.000 0.643 284 G HN 0.378 nan 8.290 nan 0.000 0.522 285 E N 0.430 120.600 120.200 -0.050 0.000 2.338 285 E HA 0.474 4.825 4.350 0.002 0.000 0.272 285 E C 0.047 176.576 176.600 -0.119 0.000 1.029 285 E CA -0.236 56.118 56.400 -0.078 0.000 0.872 285 E CB 2.117 31.770 29.700 -0.077 0.000 1.015 285 E HN 0.202 nan 8.360 nan 0.000 0.417 286 V N 3.547 123.379 119.914 -0.136 0.000 2.384 286 V HA 0.224 4.346 4.120 0.002 0.000 0.287 286 V C 0.099 176.055 176.094 -0.229 0.000 1.020 286 V CA -0.857 61.335 62.300 -0.179 0.000 0.850 286 V CB 1.601 33.339 31.823 -0.142 0.000 0.987 286 V HN 0.470 nan 8.190 nan 0.000 0.436 287 V N 2.130 121.841 119.914 -0.339 0.000 2.483 287 V HA 0.769 4.890 4.120 0.002 0.000 0.295 287 V C 0.012 175.920 176.094 -0.311 0.000 1.035 287 V CA -0.225 61.824 62.300 -0.418 0.000 0.896 287 V CB 1.545 32.862 31.823 -0.843 0.000 0.986 287 V HN 0.764 nan 8.190 nan 0.000 0.447 288 T N 3.292 117.723 114.554 -0.206 0.000 2.859 288 T HA 0.637 4.988 4.350 0.002 0.000 0.281 288 T C 0.562 175.228 174.700 -0.057 0.000 1.005 288 T CA 0.122 62.153 62.100 -0.116 0.000 1.025 288 T CB 1.509 70.334 68.868 -0.072 0.000 0.977 288 T HN 1.291 nan 8.240 nan 0.000 0.458 289 G N 2.032 110.820 108.800 -0.019 0.000 2.313 289 G HA2 0.450 4.412 3.960 0.002 0.000 0.250 289 G HA3 0.450 4.412 3.960 0.002 0.000 0.250 289 G C -0.056 174.902 174.900 0.096 0.000 1.281 289 G CA -0.269 44.846 45.100 0.025 0.000 0.917 289 G HN 0.906 nan 8.290 nan 0.000 0.501 290 S N 2.354 118.087 115.700 0.055 0.000 2.615 290 S HA 0.704 5.175 4.470 0.002 0.000 0.269 290 S C -3.340 171.284 174.600 0.040 0.000 1.161 290 S CA -1.435 56.858 58.200 0.156 0.000 0.817 290 S CB 2.096 65.382 63.200 0.144 0.000 1.131 290 S HN 0.319 nan 8.310 nan 0.000 0.467 291 P HA 0.294 nan 4.420 nan 0.000 0.268 291 P C -0.650 176.689 177.300 0.065 0.000 1.205 291 P CA -0.179 62.979 63.100 0.098 0.000 0.771 291 P CB 0.076 31.905 31.700 0.216 0.000 0.858 292 I N 2.778 123.362 120.570 0.024 0.000 2.576 292 I HA 0.029 4.200 4.170 0.002 0.000 0.288 292 I C -0.016 176.137 176.117 0.059 0.000 1.126 292 I CA 0.432 61.756 61.300 0.040 0.000 1.362 292 I CB -0.129 37.919 38.000 0.080 0.000 1.419 292 I HN -0.020 nan 8.210 nan 0.000 0.533 293 V N 7.657 127.607 119.914 0.059 0.000 2.483 293 V HA 0.306 4.427 4.120 0.002 0.000 0.297 293 V C -0.467 175.634 176.094 0.011 0.000 1.027 293 V CA -0.717 61.607 62.300 0.041 0.000 0.855 293 V CB 1.520 33.320 31.823 -0.039 0.000 0.995 293 V HN 0.376 nan 8.190 nan 0.000 0.424 294 Y N 2.342 122.466 120.300 -0.294 0.000 2.304 294 Y HA 0.627 5.179 4.550 0.003 0.000 0.328 294 Y C 0.991 176.721 175.900 -0.284 0.000 1.123 294 Y CA 0.118 57.972 58.100 -0.409 0.000 1.218 294 Y CB 1.702 39.606 38.460 -0.927 0.000 1.207 294 Y HN 0.711 nan 8.280 nan 0.000 0.495 295 G N 1.670 110.611 108.800 0.236 0.000 2.524 295 G HA2 0.561 4.522 3.960 0.002 0.000 0.310 295 G HA3 0.561 4.522 3.960 0.002 0.000 0.310 295 G C -1.958 173.318 174.900 0.627 0.000 1.279 295 G CA -0.635 44.746 45.100 0.468 0.000 0.974 295 G HN 0.555 nan 8.290 nan 0.000 0.484 296 V N 0.250 120.505 119.914 0.568 0.000 2.876 296 V HA 0.929 5.050 4.120 0.002 0.000 0.312 296 V C -0.445 175.704 176.094 0.092 0.000 1.085 296 V CA -0.194 62.295 62.300 0.315 0.000 0.945 296 V CB 2.364 34.253 31.823 0.111 0.000 1.017 296 V HN 1.088 nan 8.190 nan 0.000 0.428 297 T N 5.254 119.743 114.554 -0.109 0.000 2.821 297 T HA 0.582 4.934 4.350 0.002 0.000 0.306 297 T C -1.637 172.831 174.700 -0.388 0.000 1.313 297 T CA -0.397 61.348 62.100 -0.592 0.000 1.012 297 T CB 1.372 69.929 68.868 -0.519 0.000 1.298 297 T HN 0.548 nan 8.240 nan 0.000 0.502 298 I N 4.025 124.277 120.570 -0.529 0.000 2.354 298 I HA 0.352 4.523 4.170 0.002 0.000 0.286 298 I C -2.240 173.804 176.117 -0.121 0.000 1.007 298 I CA -2.360 58.882 61.300 -0.097 0.000 1.167 298 I CB 1.999 40.139 38.000 0.233 0.000 1.320 298 I HN 0.439 nan 8.210 nan 0.000 0.458 299 P HA 0.054 nan 4.420 nan 0.000 0.267 299 P C 0.241 177.573 177.300 0.053 0.000 1.200 299 P CA -0.007 63.093 63.100 0.000 0.000 0.772 299 P CB 0.544 32.259 31.700 0.025 0.000 0.855 300 N N 1.676 120.424 118.700 0.080 0.000 2.272 300 N HA -0.154 4.587 4.740 0.002 0.000 0.185 300 N C 0.843 176.399 175.510 0.077 0.000 1.014 300 N CA 1.262 54.361 53.050 0.082 0.000 0.870 300 N CB -0.732 37.788 38.487 0.056 0.000 0.975 300 N HN 0.633 nan 8.380 nan 0.000 0.433 301 N N -0.484 118.274 118.700 0.098 0.000 2.320 301 N HA 0.298 5.039 4.740 0.002 0.000 0.237 301 N C -0.355 175.192 175.510 0.063 0.000 1.129 301 N CA -0.401 52.702 53.050 0.088 0.000 0.854 301 N CB 0.470 39.035 38.487 0.129 0.000 1.083 301 N HN -0.065 nan 8.380 nan 0.000 0.504 302 A N 0.894 123.742 122.820 0.047 0.000 2.477 302 A HA 0.081 4.402 4.320 0.002 0.000 0.246 302 A C 0.949 178.542 177.584 0.015 0.000 1.078 302 A CA -0.361 51.686 52.037 0.016 0.000 0.770 302 A CB 0.359 19.368 19.000 0.015 0.000 1.011 302 A HN 0.501 nan 8.150 nan 0.000 0.494 303 E N 1.295 121.493 120.200 -0.003 0.000 2.158 303 E HA -0.061 4.291 4.350 0.002 0.000 0.191 303 E C -0.224 176.373 176.600 -0.004 0.000 0.982 303 E CA 0.584 56.983 56.400 -0.001 0.000 0.823 303 E CB 0.117 29.811 29.700 -0.010 0.000 0.766 303 E HN 0.652 nan 8.360 nan 0.000 0.468 304 N N 0.472 119.164 118.700 -0.013 0.000 2.757 304 N HA 0.036 4.777 4.740 0.002 0.000 0.296 304 N C 0.304 175.818 175.510 0.007 0.000 1.874 304 N CA 0.065 53.110 53.050 -0.008 0.000 0.885 304 N CB 1.264 39.736 38.487 -0.025 0.000 1.242 304 N HN 0.004 nan 8.380 nan 0.000 0.488 305 S N -0.344 115.373 115.700 0.028 0.000 2.442 305 S HA -0.132 4.339 4.470 0.002 0.000 0.236 305 S C 1.337 175.977 174.600 0.067 0.000 1.007 305 S CA 0.941 59.176 58.200 0.058 0.000 0.965 305 S CB 0.095 63.341 63.200 0.077 0.000 0.773 305 S HN 0.245 nan 8.310 nan 0.000 0.504 306 E N 1.558 121.788 120.200 0.049 0.000 2.046 306 E HA 0.077 4.428 4.350 0.002 0.000 0.190 306 E C 1.919 178.555 176.600 0.061 0.000 0.982 306 E CA 0.780 57.210 56.400 0.050 0.000 0.800 306 E CB -0.570 29.151 29.700 0.035 0.000 0.756 306 E HN 0.425 nan 8.360 nan 0.000 0.449 307 L N 0.549 121.802 121.223 0.051 0.000 2.156 307 L HA 0.053 4.394 4.340 0.002 0.000 0.208 307 L C 2.062 178.989 176.870 0.095 0.000 1.095 307 L CA 1.630 56.517 54.840 0.079 0.000 0.770 307 L CB -0.669 41.421 42.059 0.051 0.000 0.914 307 L HN 0.136 nan 8.230 nan 0.000 0.439 308 A N -1.636 121.208 122.820 0.040 0.000 1.933 308 A HA -0.181 4.141 4.320 0.002 0.000 0.218 308 A C 2.242 179.891 177.584 0.109 0.000 1.175 308 A CA 2.122 54.175 52.037 0.028 0.000 0.628 308 A CB -1.095 17.923 19.000 0.030 0.000 0.814 308 A HN 0.475 nan 8.150 nan 0.000 0.444 309 T N 0.244 114.870 114.554 0.120 0.000 2.720 309 T HA -0.159 4.192 4.350 0.002 0.000 0.268 309 T C 1.692 176.461 174.700 0.115 0.000 1.037 309 T CA 1.753 63.925 62.100 0.120 0.000 1.144 309 T CB -0.287 68.632 68.868 0.086 0.000 0.864 309 T HN 0.682 nan 8.240 nan 0.000 0.444 310 E N -0.086 120.209 120.200 0.158 0.000 2.204 310 E HA -0.046 4.306 4.350 0.002 0.000 0.194 310 E C 1.778 178.535 176.600 0.261 0.000 0.989 310 E CA 0.630 57.182 56.400 0.253 0.000 0.824 310 E CB -0.190 29.722 29.700 0.354 0.000 0.756 310 E HN 0.481 nan 8.360 nan 0.000 0.477 311 F N 0.774 120.626 119.950 -0.164 0.000 2.163 311 F HA -0.138 4.390 4.527 0.002 0.000 0.297 311 F C 2.034 177.675 175.800 -0.265 0.000 1.094 311 F CA 0.859 58.529 58.000 -0.551 0.000 1.290 311 F CB 0.014 38.482 39.000 -0.886 0.000 1.017 311 F HN -0.218 nan 8.300 nan 0.000 0.483 312 V N 0.355 120.254 119.914 -0.024 0.000 2.427 312 V HA -0.231 3.891 4.120 0.002 0.000 0.248 312 V C 2.673 178.716 176.094 -0.085 0.000 1.051 312 V CA 1.534 63.809 62.300 -0.042 0.000 1.048 312 V CB -1.433 30.486 31.823 0.161 0.000 0.666 312 V HN 0.444 nan 8.190 nan 0.000 0.456 313 A N -0.133 122.667 122.820 -0.033 0.000 1.933 313 A HA -0.177 4.144 4.320 0.002 0.000 0.218 313 A C 2.147 179.695 177.584 -0.059 0.000 1.175 313 A CA 1.954 53.977 52.037 -0.024 0.000 0.628 313 A CB -0.466 18.548 19.000 0.024 0.000 0.814 313 A HN 0.453 nan 8.150 nan 0.000 0.444 314 L N -0.814 120.347 121.223 -0.104 0.000 2.072 314 L HA -0.034 4.307 4.340 0.002 0.000 0.205 314 L C 2.220 178.950 176.870 -0.233 0.000 1.079 314 L CA 1.803 56.560 54.840 -0.139 0.000 0.752 314 L CB -0.542 41.438 42.059 -0.131 0.000 0.906 314 L HN 0.372 nan 8.230 nan 0.000 0.436 315 L N -0.750 120.246 121.223 -0.378 0.000 2.017 315 L HA -0.174 4.167 4.340 0.002 0.000 0.208 315 L C 2.085 178.868 176.870 -0.146 0.000 1.073 315 L CA 1.965 56.588 54.840 -0.361 0.000 0.745 315 L CB -0.527 41.214 42.059 -0.530 0.000 0.894 315 L HN 0.284 nan 8.230 nan 0.000 0.432 316 L N -0.686 120.471 121.223 -0.110 0.000 2.341 316 L HA 0.201 4.542 4.340 0.002 0.000 0.214 316 L C 1.547 178.407 176.870 -0.017 0.000 1.115 316 L CA 0.145 54.966 54.840 -0.032 0.000 0.820 316 L CB -1.098 40.955 42.059 -0.011 0.000 0.944 316 L HN 0.379 nan 8.230 nan 0.000 0.452 317 G N -0.324 108.455 108.800 -0.035 0.000 2.651 317 G HA2 0.062 4.023 3.960 0.002 0.000 0.260 317 G HA3 0.062 4.023 3.960 0.002 0.000 0.260 317 G C 0.483 175.377 174.900 -0.011 0.000 1.216 317 G CA -0.303 44.784 45.100 -0.022 0.000 0.913 317 G HN 0.070 nan 8.290 nan 0.000 0.535 318 E N -0.663 119.532 120.200 -0.007 0.000 2.160 318 E HA -0.095 4.257 4.350 0.002 0.000 0.195 318 E C 2.675 179.273 176.600 -0.003 0.000 0.991 318 E CA 1.785 58.185 56.400 -0.000 0.000 0.810 318 E CB -0.190 29.508 29.700 -0.003 0.000 0.742 318 E HN 0.444 nan 8.360 nan 0.000 0.466 319 T N -0.550 113.993 114.554 -0.018 0.000 2.737 319 T HA -0.100 4.252 4.350 0.002 0.000 0.265 319 T C 1.943 176.620 174.700 -0.039 0.000 1.038 319 T CA 1.300 63.381 62.100 -0.032 0.000 1.144 319 T CB -0.660 68.183 68.868 -0.043 0.000 0.866 319 T HN 0.409 nan 8.240 nan 0.000 0.434 320 G N 0.993 109.767 108.800 -0.043 0.000 2.422 320 G HA2 -0.211 3.751 3.960 0.002 0.000 0.218 320 G HA3 -0.211 3.751 3.960 0.002 0.000 0.218 320 G C 1.511 176.510 174.900 0.165 0.000 1.146 320 G CA 0.569 45.661 45.100 -0.013 0.000 0.769 320 G HN 0.490 nan 8.290 nan 0.000 0.547 321 Q N -0.338 119.538 119.800 0.127 0.000 2.050 321 Q HA -0.119 4.223 4.340 0.002 0.000 0.202 321 Q C 2.767 178.852 176.000 0.140 0.000 0.980 321 Q CA 1.263 57.158 55.803 0.153 0.000 0.840 321 Q CB -0.151 28.630 28.738 0.071 0.000 0.898 321 Q HN 0.352 nan 8.270 nan 0.000 0.424 322 Q N 0.261 120.099 119.800 0.064 0.000 2.224 322 Q HA -0.065 4.277 4.340 0.002 0.000 0.203 322 Q C 2.057 178.062 176.000 0.008 0.000 0.970 322 Q CA 0.982 56.804 55.803 0.032 0.000 0.865 322 Q CB -0.047 28.695 28.738 0.006 0.000 0.922 322 Q HN 0.502 nan 8.270 nan 0.000 0.445 323 I N -0.387 120.164 120.570 -0.031 0.000 2.315 323 I HA -0.226 3.946 4.170 0.002 0.000 0.248 323 I C 1.750 177.759 176.117 -0.180 0.000 1.117 323 I CA 0.959 62.173 61.300 -0.145 0.000 1.404 323 I CB -0.263 37.585 38.000 -0.253 0.000 1.071 323 I HN 0.030 nan 8.210 nan 0.000 0.419 324 F N 0.792 120.730 119.950 -0.021 0.000 2.206 324 F HA -0.121 4.407 4.527 0.002 0.000 0.298 324 F C 2.332 178.116 175.800 -0.027 0.000 1.090 324 F CA 1.327 59.317 58.000 -0.018 0.000 1.323 324 F CB -0.455 38.543 39.000 -0.003 0.000 1.028 324 F HN -0.080 nan 8.300 nan 0.000 0.492 325 I N 0.391 121.050 120.570 0.149 0.000 2.179 325 I HA -0.256 3.916 4.170 0.002 0.000 0.242 325 I C 2.748 178.888 176.117 0.039 0.000 1.088 325 I CA 1.722 63.068 61.300 0.077 0.000 1.357 325 I CB -1.024 37.010 38.000 0.056 0.000 1.051 325 I HN 0.257 nan 8.210 nan 0.000 0.409 326 E N 0.717 120.925 120.200 0.014 0.000 2.268 326 E HA -0.155 4.197 4.350 0.002 0.000 0.195 326 E C 1.494 178.082 176.600 -0.019 0.000 0.995 326 E CA 1.194 57.588 56.400 -0.009 0.000 0.836 326 E CB -0.669 29.016 29.700 -0.026 0.000 0.763 326 E HN 0.502 nan 8.360 nan 0.000 0.491 327 N N -0.509 118.177 118.700 -0.024 0.000 2.276 327 N HA 0.235 4.976 4.740 0.002 0.000 0.212 327 N C 1.084 176.594 175.510 -0.000 0.000 1.127 327 N CA 0.654 53.684 53.050 -0.033 0.000 0.834 327 N CB 0.953 39.391 38.487 -0.081 0.000 1.014 327 N HN 0.514 nan 8.380 nan 0.000 0.491 328 G N 1.117 109.928 108.800 0.018 0.000 2.179 328 G HA2 -0.308 3.653 3.960 0.002 0.000 0.257 328 G HA3 -0.308 3.653 3.960 0.002 0.000 0.257 328 G C -0.016 174.899 174.900 0.025 0.000 1.010 328 G CA 0.213 45.327 45.100 0.023 0.000 0.736 328 G HN 0.486 nan 8.290 nan 0.000 0.513 329 Q N 0.237 120.070 119.800 0.056 0.000 2.357 329 Q HA 0.510 4.852 4.340 0.002 0.000 0.266 329 Q C -2.706 173.309 176.000 0.024 0.000 1.021 329 Q CA -2.397 53.425 55.803 0.033 0.000 0.784 329 Q CB 2.029 30.811 28.738 0.074 0.000 1.243 329 Q HN 0.140 nan 8.270 nan 0.000 0.465 330 P HA 0.092 nan 4.420 nan 0.000 0.265 330 P C -2.570 174.656 177.300 -0.122 0.000 1.222 330 P CA -0.770 62.304 63.100 -0.043 0.000 0.767 330 P CB 0.350 32.031 31.700 -0.032 0.000 0.801 331 P HA 0.282 nan 4.420 nan 0.000 0.284 331 P C -0.335 176.902 177.300 -0.104 0.000 1.258 331 P CA -0.419 62.578 63.100 -0.173 0.000 0.824 331 P CB 1.076 32.722 31.700 -0.090 0.000 1.038 332 I N 2.197 122.700 120.570 -0.112 0.000 2.308 332 I HA 0.167 4.338 4.170 0.002 0.000 0.293 332 I C -0.181 175.925 176.117 -0.019 0.000 1.078 332 I CA -0.379 60.885 61.300 -0.059 0.000 1.292 332 I CB 0.433 38.394 38.000 -0.064 0.000 1.423 332 I HN -0.043 nan 8.210 nan 0.000 0.493 333 V N 7.628 127.535 119.914 -0.012 0.000 2.443 333 V HA 0.384 4.506 4.120 0.002 0.000 0.293 333 V C -1.816 174.277 176.094 -0.001 0.000 1.021 333 V CA -1.291 61.010 62.300 0.000 0.000 0.848 333 V CB 1.264 33.089 31.823 0.005 0.000 0.998 333 V HN 0.634 nan 8.190 nan 0.000 0.424 334 P HA 0.567 nan 4.420 nan 0.000 0.277 334 P C -0.200 177.106 177.300 0.009 0.000 1.240 334 P CA -0.297 62.805 63.100 0.004 0.000 0.798 334 P CB 1.018 32.718 31.700 -0.001 0.000 0.979 335 A N 2.328 125.164 122.820 0.027 0.000 2.531 335 A HA 0.259 4.580 4.320 0.002 0.000 0.236 335 A C 0.314 177.920 177.584 0.036 0.000 1.062 335 A CA -0.167 51.902 52.037 0.053 0.000 0.760 335 A CB -0.583 18.476 19.000 0.099 0.000 0.995 335 A HN 0.533 nan 8.150 nan 0.000 0.501 336 I N 1.757 122.348 120.570 0.034 0.000 2.321 336 I HA 0.520 4.691 4.170 0.002 0.000 0.291 336 I C 0.573 176.705 176.117 0.026 0.000 0.998 336 I CA 0.031 61.336 61.300 0.010 0.000 1.227 336 I CB 1.444 39.431 38.000 -0.022 0.000 1.368 336 I HN 0.694 nan 8.210 nan 0.000 0.466 337 A N 5.103 127.920 122.820 -0.005 0.000 2.384 337 A HA 0.856 5.177 4.320 0.002 0.000 0.312 337 A C -0.927 176.573 177.584 -0.139 0.000 1.113 337 A CA -0.508 51.505 52.037 -0.040 0.000 0.779 337 A CB 1.883 20.890 19.000 0.012 0.000 1.307 337 A HN 0.633 nan 8.150 nan 0.000 0.436 338 E N -0.483 119.525 120.200 -0.320 0.000 2.293 338 E HA 0.545 4.896 4.350 0.002 0.000 0.270 338 E C 0.160 176.648 176.600 -0.186 0.000 0.879 338 E CA 0.439 56.655 56.400 -0.306 0.000 0.756 338 E CB 1.621 31.027 29.700 -0.491 0.000 1.208 338 E HN 1.925 nan 8.360 nan 0.000 0.428 339 G N 3.736 112.507 108.800 -0.049 0.000 2.248 339 G HA2 -0.303 3.658 3.960 0.002 0.000 0.263 339 G HA3 -0.303 3.658 3.960 0.002 0.000 0.263 339 G C 0.602 175.518 174.900 0.027 0.000 1.082 339 G CA 0.519 45.644 45.100 0.043 0.000 0.863 339 G HN 0.557 nan 8.290 nan 0.000 0.495 340 K N -0.535 119.841 120.400 -0.039 0.000 2.209 340 K HA -0.061 4.260 4.320 0.002 0.000 0.204 340 K C 1.517 178.055 176.600 -0.103 0.000 1.048 340 K CA 1.241 57.467 56.287 -0.100 0.000 0.940 340 K CB -0.025 32.422 32.500 -0.089 0.000 0.729 340 K HN 0.341 nan 8.250 nan 0.000 0.451 341 D N -0.059 120.311 120.400 -0.050 0.000 2.371 341 D HA -0.031 4.610 4.640 0.002 0.000 0.221 341 D C 1.040 177.321 176.300 -0.032 0.000 0.986 341 D CA 0.802 54.779 54.000 -0.038 0.000 0.899 341 D CB 0.328 41.120 40.800 -0.012 0.000 0.902 341 D HN 0.010 nan 8.370 nan 0.000 0.530 342 S N -0.629 115.054 115.700 -0.029 0.000 2.520 342 S HA 0.195 4.666 4.470 0.002 0.000 0.219 342 S C 0.949 175.475 174.600 -0.124 0.000 1.028 342 S CA -0.302 57.905 58.200 0.013 0.000 0.921 342 S CB 0.826 64.115 63.200 0.149 0.000 0.844 342 S HN 0.148 nan 8.310 nan 0.000 0.495 343 M N 2.516 121.892 119.600 -0.373 0.000 2.240 343 M HA 0.228 4.709 4.480 0.002 0.000 0.333 343 M C -2.537 173.503 176.300 -0.432 0.000 1.110 343 M CA -1.590 53.231 55.300 -0.798 0.000 1.173 343 M CB -0.167 31.920 32.600 -0.855 0.000 1.458 343 M HN -0.148 nan 8.290 nan 0.000 0.458 344 P HA 0.023 nan 4.420 nan 0.000 0.271 344 P C 0.170 177.358 177.300 -0.187 0.000 1.218 344 P CA -0.116 62.865 63.100 -0.198 0.000 0.780 344 P CB 0.498 32.121 31.700 -0.128 0.000 0.901 345 E N 1.634 121.765 120.200 -0.114 0.000 2.160 345 E HA -0.246 4.105 4.350 0.002 0.000 0.195 345 E C 1.550 178.100 176.600 -0.083 0.000 0.991 345 E CA 1.343 57.688 56.400 -0.092 0.000 0.810 345 E CB -0.080 29.585 29.700 -0.059 0.000 0.742 345 E HN 0.637 nan 8.360 nan 0.000 0.466 346 E N 0.408 120.566 120.200 -0.071 0.000 2.153 346 E HA -0.143 4.208 4.350 0.002 0.000 0.194 346 E C 2.082 178.641 176.600 -0.068 0.000 0.988 346 E CA 0.610 56.980 56.400 -0.050 0.000 0.811 346 E CB 0.068 29.754 29.700 -0.022 0.000 0.746 346 E HN 0.211 nan 8.360 nan 0.000 0.466 347 L N 0.161 121.314 121.223 -0.117 0.000 2.307 347 L HA -0.033 4.309 4.340 0.002 0.000 0.211 347 L C 2.381 179.163 176.870 -0.147 0.000 1.099 347 L CA 0.406 55.160 54.840 -0.143 0.000 0.816 347 L CB -0.217 41.694 42.059 -0.246 0.000 0.952 347 L HN 0.086 nan 8.230 nan 0.000 0.455 348 Q N 0.419 120.124 119.800 -0.158 0.000 2.364 348 Q HA -0.106 4.235 4.340 0.002 0.000 0.209 348 Q C 2.106 178.057 176.000 -0.082 0.000 0.977 348 Q CA 1.205 56.930 55.803 -0.130 0.000 0.885 348 Q CB -0.083 28.578 28.738 -0.128 0.000 0.941 348 Q HN 0.536 nan 8.270 nan 0.000 0.464 349 A N 0.004 122.784 122.820 -0.067 0.000 2.218 349 A HA 0.088 4.409 4.320 0.002 0.000 0.209 349 A C 1.567 179.129 177.584 -0.037 0.000 1.168 349 A CA 0.323 52.332 52.037 -0.045 0.000 0.804 349 A CB 0.115 19.092 19.000 -0.038 0.000 0.834 349 A HN 0.259 nan 8.150 nan 0.000 0.482 350 L N -0.560 120.638 121.223 -0.041 0.000 2.672 350 L HA 0.190 4.532 4.340 0.002 0.000 0.236 350 L C 0.594 177.453 176.870 -0.019 0.000 1.092 350 L CA -0.041 54.783 54.840 -0.027 0.000 0.887 350 L CB 0.216 42.260 42.059 -0.025 0.000 1.168 350 L HN 0.257 nan 8.230 nan 0.000 0.502 351 V N -2.788 117.107 119.914 -0.031 0.000 3.193 351 V HA 0.677 4.798 4.120 0.002 0.000 0.320 351 V C 0.213 176.293 176.094 -0.024 0.000 1.112 351 V CA -0.716 61.572 62.300 -0.020 0.000 1.026 351 V CB 2.145 33.951 31.823 -0.027 0.000 1.128 351 V HN -0.175 nan 8.190 nan 0.000 0.452 352 V N 0.000 119.904 119.914 -0.017 0.000 2.409 352 V HA 0.000 4.121 4.120 0.002 0.000 0.244 352 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 352 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 352 V HN 0.000 nan 8.190 nan 0.000 0.556