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 2z9w_1_A DATA FIRST_RESID 2 DATA SEQUENCE MRYPEHADPV ITLTAGPVNA YPEVLRGLGR TVLYDYDPAF QLLYEKVVDK DATA SEQUENCE AQKAMRLSNK PVILHGEPVL GLEAAAASLI SPDDVVLNLA SGVYGKGFGY DATA SEQUENCE WAKRYSPHLL EIEVPYNEAI DPQAVADMLK AHPEITVVSV CHHDTPSGTI DATA SEQUENCE NPIDAIGALV SAHGAYLIVD AVSSFGGMKT HPEDCKADIY VTGPNKCLGA DATA SEQUENCE PPGLTMMGVS ERAWAKMKAN PLAPRASMLS IVDWENAWSR DKPFPFTPSV DATA SEQUENCE SEINGLDVAL DLYLNEGPEA VWARHALTAK AMRAGVTAMG LSVWAASDSI DATA SEQUENCE ASPTTTAVRT PDGVDEKALR QAARARYGVV FSSGRGETLG KLTRIGHMGP DATA SEQUENCE TAQPIYAIAA LTALGGAMNA AGRKLAIGKG IEAALAVIDA DA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.178 176.300 -0.203 0.000 1.140 2 M CA 0.000 55.203 55.300 -0.161 0.000 0.988 2 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 3 R N 1.447 121.797 120.500 -0.250 0.000 2.725 3 R HA 0.540 4.879 4.340 -0.002 0.000 0.277 3 R C -2.148 173.968 176.300 -0.308 0.000 0.987 3 R CA -0.589 55.380 56.100 -0.218 0.000 0.901 3 R CB 1.745 31.976 30.300 -0.116 0.000 1.207 3 R HN 0.846 nan 8.270 nan 0.000 0.463 4 Y N 2.809 123.068 120.300 -0.069 0.000 2.350 4 Y HA 0.257 4.806 4.550 -0.002 0.000 0.340 4 Y C -1.354 174.516 175.900 -0.050 0.000 1.006 4 Y CA -1.691 56.379 58.100 -0.050 0.000 1.166 4 Y CB 0.563 38.993 38.460 -0.049 0.000 1.168 4 Y HN 0.281 nan 8.280 nan 0.000 0.502 5 P HA 0.060 nan 4.420 nan 0.000 0.272 5 P C 0.005 177.339 177.300 0.056 0.000 1.223 5 P CA -0.162 62.948 63.100 0.016 0.000 0.784 5 P CB 1.189 32.878 31.700 -0.017 0.000 0.923 6 E N 0.520 120.736 120.200 0.027 0.000 2.153 6 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 6 E C 1.266 177.993 176.600 0.211 0.000 0.988 6 E CA 1.223 57.680 56.400 0.095 0.000 0.811 6 E CB -0.238 29.520 29.700 0.097 0.000 0.746 6 E HN 0.553 nan 8.360 nan 0.000 0.466 7 H N -0.232 118.843 119.070 0.009 0.000 2.502 7 H HA 0.208 4.763 4.556 -0.002 0.000 0.283 7 H C 0.449 175.784 175.328 0.011 0.000 1.015 7 H CA 0.503 56.555 56.048 0.006 0.000 1.298 7 H CB -0.087 29.677 29.762 0.004 0.000 1.411 7 H HN 0.062 nan 8.280 nan 0.000 0.556 8 A N 0.408 123.314 122.820 0.143 0.000 2.293 8 A HA 0.264 4.583 4.320 -0.002 0.000 0.302 8 A C -0.203 177.423 177.584 0.069 0.000 1.119 8 A CA -0.600 51.494 52.037 0.096 0.000 0.823 8 A CB 0.431 19.491 19.000 0.099 0.000 1.097 8 A HN 0.150 nan 8.150 nan 0.000 0.491 9 D N 1.496 121.923 120.400 0.045 0.000 2.449 9 D HA 0.325 4.964 4.640 -0.002 0.000 0.236 9 D C -1.597 174.697 176.300 -0.011 0.000 1.149 9 D CA 0.089 54.096 54.000 0.011 0.000 0.878 9 D CB 0.491 41.294 40.800 0.006 0.000 1.198 9 D HN 0.398 nan 8.370 nan 0.000 0.446 10 P HA 0.086 nan 4.420 nan 0.000 0.282 10 P C 0.211 177.411 177.300 -0.167 0.000 1.287 10 P CA -0.471 62.533 63.100 -0.160 0.000 0.792 10 P CB 0.916 32.517 31.700 -0.166 0.000 1.163 11 V N -0.685 119.069 119.914 -0.266 0.000 2.492 11 V HA 0.100 4.219 4.120 -0.002 0.000 0.241 11 V C 1.146 177.170 176.094 -0.117 0.000 1.041 11 V CA 1.166 63.360 62.300 -0.175 0.000 1.057 11 V CB -0.388 31.304 31.823 -0.219 0.000 0.711 11 V HN 0.372 nan 8.190 nan 0.000 0.468 12 I N -0.140 120.339 120.570 -0.152 0.000 2.512 12 I HA 0.325 4.494 4.170 -0.002 0.000 0.287 12 I C -0.779 175.226 176.117 -0.186 0.000 1.069 12 I CA -0.148 61.071 61.300 -0.135 0.000 1.056 12 I CB 2.116 40.076 38.000 -0.068 0.000 1.229 12 I HN -0.070 nan 8.210 nan 0.000 0.429 13 T N 7.280 121.723 114.554 -0.185 0.000 2.733 13 T HA 0.477 4.825 4.350 -0.002 0.000 0.294 13 T C 0.363 174.957 174.700 -0.177 0.000 0.956 13 T CA -0.174 61.822 62.100 -0.174 0.000 0.987 13 T CB 0.518 69.302 68.868 -0.139 0.000 0.920 13 T HN 0.377 nan 8.240 nan 0.000 0.470 14 L N 4.168 125.315 121.223 -0.128 0.000 3.096 14 L HA 0.250 4.588 4.340 -0.002 0.000 0.272 14 L C 1.122 178.016 176.870 0.039 0.000 1.311 14 L CA -0.591 54.226 54.840 -0.039 0.000 0.943 14 L CB -0.105 42.011 42.059 0.095 0.000 1.348 14 L HN 0.678 nan 8.230 nan 0.000 0.562 15 T N -3.242 111.298 114.554 -0.024 0.000 2.862 15 T HA 0.563 4.911 4.350 -0.002 0.000 0.276 15 T C 0.853 175.530 174.700 -0.039 0.000 0.974 15 T CA -0.145 61.951 62.100 -0.007 0.000 0.966 15 T CB 2.401 71.255 68.868 -0.024 0.000 1.072 15 T HN 0.153 nan 8.240 nan 0.000 0.538 16 A N -0.419 122.381 122.820 -0.034 0.000 2.545 16 A HA 0.719 5.038 4.320 -0.002 0.000 0.277 16 A C 0.933 178.496 177.584 -0.035 0.000 1.301 16 A CA 0.006 52.019 52.037 -0.040 0.000 0.935 16 A CB -0.803 18.170 19.000 -0.044 0.000 1.093 16 A HN 1.924 nan 8.150 nan 0.000 0.519 17 G N 0.417 109.198 108.800 -0.031 0.000 3.088 17 G HA2 0.279 4.238 3.960 -0.002 0.000 0.620 17 G HA3 0.279 4.238 3.960 -0.002 0.000 0.620 17 G C -2.869 172.022 174.900 -0.015 0.000 1.375 17 G CA -0.839 44.246 45.100 -0.025 0.000 1.016 17 G HN 0.168 nan 8.290 nan 0.000 0.590 18 P HA 0.497 nan 4.420 nan 0.000 0.270 18 P C 0.396 177.671 177.300 -0.042 0.000 1.221 18 P CA -0.176 62.908 63.100 -0.026 0.000 0.788 18 P CB 0.834 32.520 31.700 -0.023 0.000 0.904 19 V N -2.300 117.581 119.914 -0.055 0.000 3.102 19 V HA 0.515 4.634 4.120 -0.002 0.000 0.312 19 V C -0.402 175.634 176.094 -0.096 0.000 1.135 19 V CA -1.326 60.925 62.300 -0.083 0.000 1.022 19 V CB 1.809 33.577 31.823 -0.092 0.000 1.056 19 V HN 0.672 nan 8.190 nan 0.000 0.436 20 N N 1.680 120.305 118.700 -0.125 0.000 2.492 20 N HA 0.394 5.133 4.740 -0.002 0.000 0.260 20 N C 0.046 175.464 175.510 -0.152 0.000 1.215 20 N CA 0.072 53.050 53.050 -0.122 0.000 0.923 20 N CB 1.467 39.877 38.487 -0.129 0.000 1.092 20 N HN 1.199 nan 8.380 nan 0.000 0.448 21 A N 1.988 124.748 122.820 -0.100 0.000 2.304 21 A HA 0.282 4.601 4.320 -0.002 0.000 0.271 21 A C -0.585 176.951 177.584 -0.080 0.000 1.091 21 A CA -0.619 51.366 52.037 -0.087 0.000 0.812 21 A CB 0.026 19.028 19.000 0.002 0.000 1.056 21 A HN 0.656 nan 8.150 nan 0.000 0.489 22 Y N 1.556 121.872 120.300 0.027 0.000 2.702 22 Y HA 0.077 4.626 4.550 -0.001 0.000 0.336 22 Y C -0.948 174.970 175.900 0.030 0.000 1.235 22 Y CA -0.579 57.541 58.100 0.034 0.000 1.492 22 Y CB 0.048 38.536 38.460 0.046 0.000 1.308 22 Y HN 0.548 nan 8.280 nan 0.000 0.589 23 P HA -0.182 nan 4.420 nan 0.000 0.216 23 P C 0.630 177.996 177.300 0.110 0.000 1.150 23 P CA 1.672 64.845 63.100 0.121 0.000 0.837 23 P CB 0.398 32.160 31.700 0.102 0.000 0.786 24 E N -0.266 120.006 120.200 0.120 0.000 2.110 24 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 24 E C 2.141 178.793 176.600 0.087 0.000 0.988 24 E CA 0.789 57.236 56.400 0.078 0.000 0.804 24 E CB -1.099 28.625 29.700 0.040 0.000 0.745 24 E HN 0.044 nan 8.360 nan 0.000 0.458 25 V N 0.879 120.870 119.914 0.129 0.000 2.358 25 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 25 V C 2.179 178.326 176.094 0.089 0.000 1.047 25 V CA 1.462 63.833 62.300 0.118 0.000 1.035 25 V CB -0.454 31.468 31.823 0.165 0.000 0.658 25 V HN 0.269 nan 8.190 nan 0.000 0.452 26 L N -0.566 120.708 121.223 0.085 0.000 2.079 26 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 26 L C 2.761 179.663 176.870 0.055 0.000 1.081 26 L CA 1.698 56.574 54.840 0.061 0.000 0.752 26 L CB -0.589 41.500 42.059 0.051 0.000 0.896 26 L HN 0.252 nan 8.230 nan 0.000 0.433 27 R N -0.271 120.263 120.500 0.057 0.000 2.115 27 R HA -0.060 4.279 4.340 -0.002 0.000 0.226 27 R C 2.406 178.737 176.300 0.052 0.000 1.100 27 R CA 1.002 57.132 56.100 0.050 0.000 0.980 27 R CB -0.576 29.752 30.300 0.047 0.000 0.875 27 R HN 0.412 nan 8.270 nan 0.000 0.445 28 G N 1.397 110.232 108.800 0.058 0.000 2.442 28 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 28 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 28 G C 1.406 176.345 174.900 0.065 0.000 1.141 28 G CA 0.461 45.598 45.100 0.061 0.000 0.763 28 G HN 0.149 nan 8.290 nan 0.000 0.554 29 L N 0.748 122.008 121.223 0.062 0.000 2.261 29 L HA -0.012 4.327 4.340 -0.002 0.000 0.216 29 L C 2.777 179.679 176.870 0.053 0.000 1.114 29 L CA 0.810 55.685 54.840 0.059 0.000 0.777 29 L CB -0.281 41.808 42.059 0.051 0.000 0.910 29 L HN 0.331 nan 8.230 nan 0.000 0.440 30 G N -0.682 108.148 108.800 0.049 0.000 3.088 30 G HA2 0.031 3.990 3.960 -0.002 0.000 0.212 30 G HA3 0.031 3.990 3.960 -0.002 0.000 0.212 30 G C 0.706 175.634 174.900 0.046 0.000 1.173 30 G CA -0.467 44.659 45.100 0.043 0.000 0.779 30 G HN 0.188 nan 8.290 nan 0.000 0.540 31 R N 0.692 121.226 120.500 0.057 0.000 2.756 31 R HA 0.167 4.506 4.340 -0.002 0.000 0.264 31 R C 0.236 176.571 176.300 0.060 0.000 1.026 31 R CA 0.077 56.215 56.100 0.063 0.000 1.121 31 R CB 0.171 30.520 30.300 0.081 0.000 0.999 31 R HN 0.034 nan 8.270 nan 0.000 0.449 32 T N 1.938 116.527 114.554 0.058 0.000 2.905 32 T HA -0.003 4.346 4.350 -0.002 0.000 0.299 32 T C 0.114 174.847 174.700 0.055 0.000 1.024 32 T CA -0.107 62.024 62.100 0.051 0.000 1.151 32 T CB 0.390 69.289 68.868 0.052 0.000 0.987 32 T HN 0.162 nan 8.240 nan 0.000 0.535 33 V N 6.056 125.988 119.914 0.031 0.000 2.408 33 V HA 0.225 4.344 4.120 -0.002 0.000 0.267 33 V C 0.535 176.626 176.094 -0.006 0.000 1.047 33 V CA -0.350 61.951 62.300 0.002 0.000 0.937 33 V CB 0.168 31.979 31.823 -0.020 0.000 0.999 33 V HN 0.648 nan 8.190 nan 0.000 0.472 34 L N 4.636 125.847 121.223 -0.020 0.000 2.379 34 L HA 0.439 4.778 4.340 -0.002 0.000 0.269 34 L C 0.095 176.922 176.870 -0.071 0.000 1.084 34 L CA -0.735 54.113 54.840 0.012 0.000 0.802 34 L CB 0.808 42.940 42.059 0.120 0.000 1.175 34 L HN 0.575 nan 8.230 nan 0.000 0.448 35 Y N 1.776 122.008 120.300 -0.113 0.000 2.811 35 Y HA -0.172 4.377 4.550 -0.002 0.000 0.334 35 Y C 1.320 177.083 175.900 -0.230 0.000 1.247 35 Y CA -0.492 57.525 58.100 -0.138 0.000 1.526 35 Y CB 0.794 39.243 38.460 -0.018 0.000 1.284 35 Y HN 0.785 nan 8.280 nan 0.000 0.586 36 D N 3.500 123.502 120.400 -0.663 0.000 2.264 36 D HA -0.256 4.383 4.640 -0.002 0.000 0.208 36 D C 0.652 176.702 176.300 -0.416 0.000 0.966 36 D CA 1.420 54.956 54.000 -0.773 0.000 0.864 36 D CB -0.617 39.591 40.800 -0.986 0.000 0.933 36 D HN 0.756 nan 8.370 nan 0.000 0.499 37 Y N 0.327 120.228 120.300 -0.665 0.000 2.468 37 Y HA 0.104 4.653 4.550 -0.002 0.000 0.268 37 Y C 0.852 176.695 175.900 -0.095 0.000 1.177 37 Y CA -0.775 57.086 58.100 -0.397 0.000 1.265 37 Y CB 0.260 38.399 38.460 -0.535 0.000 1.103 37 Y HN -0.109 nan 8.280 nan 0.000 0.522 38 D N 2.732 123.229 120.400 0.162 0.000 2.458 38 D HA -0.034 4.605 4.640 -0.002 0.000 0.243 38 D C -1.565 174.879 176.300 0.240 0.000 1.146 38 D CA -1.282 52.889 54.000 0.284 0.000 0.877 38 D CB 1.565 42.538 40.800 0.287 0.000 1.176 38 D HN 0.089 nan 8.370 nan 0.000 0.461 39 P HA -0.148 nan 4.420 nan 0.000 0.219 39 P C 0.936 178.325 177.300 0.148 0.000 1.146 39 P CA 0.955 64.142 63.100 0.145 0.000 0.808 39 P CB 0.144 31.907 31.700 0.105 0.000 0.779 40 A N -0.899 122.020 122.820 0.165 0.000 1.969 40 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 40 A C 2.087 179.784 177.584 0.187 0.000 1.169 40 A CA 0.931 53.059 52.037 0.153 0.000 0.635 40 A CB -1.650 17.438 19.000 0.147 0.000 0.810 40 A HN 0.156 nan 8.150 nan 0.000 0.445 41 F N 0.236 120.256 119.950 0.116 0.000 2.187 41 F HA -0.117 4.409 4.527 -0.001 0.000 0.295 41 F C 2.536 178.459 175.800 0.205 0.000 1.091 41 F CA 1.609 59.690 58.000 0.136 0.000 1.308 41 F CB -0.042 39.011 39.000 0.087 0.000 1.030 41 F HN 0.159 nan 8.300 nan 0.000 0.487 42 Q N 0.199 120.145 119.800 0.243 0.000 2.096 42 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 42 Q C 2.287 178.340 176.000 0.088 0.000 0.982 42 Q CA 1.701 57.607 55.803 0.171 0.000 0.850 42 Q CB -0.943 27.879 28.738 0.140 0.000 0.901 42 Q HN 0.453 nan 8.270 nan 0.000 0.422 43 L N 0.532 121.796 121.223 0.070 0.000 2.027 43 L HA -0.146 4.193 4.340 -0.002 0.000 0.206 43 L C 2.288 179.174 176.870 0.025 0.000 1.074 43 L CA 1.307 56.182 54.840 0.058 0.000 0.745 43 L CB -0.873 41.221 42.059 0.059 0.000 0.898 43 L HN 0.210 nan 8.230 nan 0.000 0.433 44 L N -1.517 119.681 121.223 -0.041 0.000 2.012 44 L HA -0.281 4.058 4.340 -0.002 0.000 0.210 44 L C 2.414 179.200 176.870 -0.140 0.000 1.073 44 L CA 2.003 56.782 54.840 -0.101 0.000 0.748 44 L CB -0.877 41.091 42.059 -0.152 0.000 0.891 44 L HN 0.410 nan 8.230 nan 0.000 0.431 45 Y N 0.430 120.503 120.300 -0.378 0.000 2.128 45 Y HA -0.309 4.240 4.550 -0.002 0.000 0.284 45 Y C 2.676 178.594 175.900 0.030 0.000 1.154 45 Y CA 2.275 60.247 58.100 -0.213 0.000 1.149 45 Y CB -0.176 38.207 38.460 -0.128 0.000 0.976 45 Y HN 0.454 nan 8.280 nan 0.000 0.505 46 E N -0.186 120.162 120.200 0.246 0.000 2.077 46 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 46 E C 1.944 178.625 176.600 0.134 0.000 0.989 46 E CA 1.386 57.949 56.400 0.271 0.000 0.800 46 E CB 0.048 29.906 29.700 0.263 0.000 0.746 46 E HN 0.256 nan 8.360 nan 0.000 0.452 47 K N 0.197 120.635 120.400 0.063 0.000 2.211 47 K HA -0.066 4.253 4.320 -0.002 0.000 0.203 47 K C 2.136 178.728 176.600 -0.014 0.000 1.050 47 K CA 0.580 56.883 56.287 0.026 0.000 0.945 47 K CB -0.320 32.192 32.500 0.020 0.000 0.732 47 K HN 0.132 nan 8.250 nan 0.000 0.451 48 V N 1.111 120.983 119.914 -0.070 0.000 2.358 48 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 48 V C 2.462 178.496 176.094 -0.100 0.000 1.047 48 V CA 1.216 63.450 62.300 -0.111 0.000 1.035 48 V CB -0.377 31.318 31.823 -0.213 0.000 0.658 48 V HN -0.051 nan 8.190 nan 0.000 0.452 49 V N 0.219 120.072 119.914 -0.102 0.000 2.343 49 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 49 V C 2.293 178.373 176.094 -0.022 0.000 1.051 49 V CA 2.160 64.439 62.300 -0.035 0.000 1.036 49 V CB -0.732 31.145 31.823 0.091 0.000 0.654 49 V HN 0.553 nan 8.190 nan 0.000 0.451 50 D N 0.126 120.521 120.400 -0.009 0.000 2.123 50 D HA -0.163 4.476 4.640 -0.002 0.000 0.196 50 D C 2.263 178.563 176.300 -0.001 0.000 0.992 50 D CA 1.320 55.310 54.000 -0.017 0.000 0.833 50 D CB -0.206 40.594 40.800 -0.001 0.000 0.954 50 D HN 0.432 nan 8.370 nan 0.000 0.455 51 K N 0.541 120.946 120.400 0.009 0.000 2.057 51 K HA -0.033 4.285 4.320 -0.002 0.000 0.207 51 K C 2.149 178.786 176.600 0.062 0.000 1.049 51 K CA 1.108 57.418 56.287 0.037 0.000 0.931 51 K CB -0.078 32.443 32.500 0.035 0.000 0.714 51 K HN 0.022 nan 8.250 nan 0.000 0.440 52 A N 1.357 124.194 122.820 0.029 0.000 1.902 52 A HA -0.260 4.058 4.320 -0.002 0.000 0.217 52 A C 2.149 179.755 177.584 0.036 0.000 1.181 52 A CA 1.567 53.622 52.037 0.031 0.000 0.623 52 A CB -0.555 18.430 19.000 -0.025 0.000 0.818 52 A HN 0.374 nan 8.150 nan 0.000 0.443 53 Q N -0.308 119.497 119.800 0.008 0.000 2.084 53 Q HA -0.237 4.102 4.340 -0.002 0.000 0.202 53 Q C 2.187 178.211 176.000 0.040 0.000 0.978 53 Q CA 2.054 57.856 55.803 -0.002 0.000 0.844 53 Q CB -0.168 28.545 28.738 -0.043 0.000 0.898 53 Q HN 0.687 nan 8.270 nan 0.000 0.426 54 K N -0.376 120.058 120.400 0.055 0.000 2.026 54 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 54 K C 1.979 178.682 176.600 0.171 0.000 1.048 54 K CA 1.218 57.553 56.287 0.079 0.000 0.929 54 K CB -0.242 32.293 32.500 0.059 0.000 0.713 54 K HN 0.269 nan 8.250 nan 0.000 0.439 55 A N 0.921 123.895 122.820 0.257 0.000 1.933 55 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 55 A C 1.946 179.935 177.584 0.675 0.000 1.175 55 A CA 1.615 53.950 52.037 0.497 0.000 0.628 55 A CB -0.378 18.950 19.000 0.547 0.000 0.814 55 A HN 0.375 nan 8.150 nan 0.000 0.444 56 M N -1.656 118.189 119.600 0.409 0.000 2.561 56 M HA 0.129 4.608 4.480 -0.002 0.000 0.238 56 M C 0.174 176.643 176.300 0.281 0.000 1.131 56 M CA 0.155 55.647 55.300 0.320 0.000 1.046 56 M CB 0.170 32.712 32.600 -0.098 0.000 1.532 56 M HN 0.327 nan 8.290 nan 0.000 0.497 57 R N 0.640 121.257 120.500 0.194 0.000 3.516 57 R HA -0.153 4.186 4.340 -0.002 0.000 0.271 57 R C -0.848 175.444 176.300 -0.013 0.000 1.098 57 R CA 0.277 56.390 56.100 0.023 0.000 0.732 57 R CB -2.485 27.712 30.300 -0.172 0.000 1.152 57 R HN 0.396 nan 8.270 nan 0.000 0.455 58 L N 0.280 121.500 121.223 -0.005 0.000 2.350 58 L HA 0.129 4.467 4.340 -0.002 0.000 0.275 58 L C 1.778 178.628 176.870 -0.033 0.000 1.099 58 L CA 0.328 55.148 54.840 -0.033 0.000 0.808 58 L CB 1.587 43.622 42.059 -0.040 0.000 1.149 58 L HN 0.243 nan 8.230 nan 0.000 0.442 59 S N 1.009 116.690 115.700 -0.031 0.000 2.496 59 S HA -0.008 4.461 4.470 -0.002 0.000 0.224 59 S C 0.387 174.967 174.600 -0.033 0.000 0.996 59 S CA 0.074 58.257 58.200 -0.029 0.000 0.927 59 S CB -0.497 62.692 63.200 -0.019 0.000 0.774 59 S HN 0.851 nan 8.310 nan 0.000 0.524 60 N N -0.184 118.501 118.700 -0.025 0.000 2.761 60 N HA 0.410 5.149 4.740 -0.002 0.000 0.283 60 N C -1.637 173.840 175.510 -0.056 0.000 1.377 60 N CA -1.306 51.722 53.050 -0.037 0.000 0.791 60 N CB 1.014 39.521 38.487 0.033 0.000 1.540 60 N HN -0.149 nan 8.380 nan 0.000 0.539 61 K N 0.949 121.284 120.400 -0.108 0.000 2.368 61 K HA 0.254 4.573 4.320 -0.002 0.000 0.282 61 K C -2.155 174.464 176.600 0.030 0.000 1.035 61 K CA -1.278 54.928 56.287 -0.134 0.000 0.973 61 K CB 0.668 32.934 32.500 -0.391 0.000 0.957 61 K HN 0.446 nan 8.250 nan 0.000 0.474 62 P HA 0.069 nan 4.420 nan 0.000 0.276 62 P C -0.635 176.744 177.300 0.130 0.000 1.244 62 P CA -0.447 62.684 63.100 0.052 0.000 0.801 62 P CB 0.796 32.486 31.700 -0.016 0.000 1.006 63 V N 3.204 123.207 119.914 0.148 0.000 2.407 63 V HA 0.276 4.395 4.120 -0.002 0.000 0.278 63 V C 0.701 176.841 176.094 0.077 0.000 1.037 63 V CA -0.564 61.865 62.300 0.216 0.000 0.900 63 V CB 0.818 32.793 31.823 0.254 0.000 0.983 63 V HN 0.358 nan 8.190 nan 0.000 0.459 64 I N 6.050 126.673 120.570 0.089 0.000 2.342 64 I HA 0.381 4.550 4.170 -0.002 0.000 0.291 64 I C -0.293 175.657 176.117 -0.280 0.000 1.010 64 I CA -0.100 61.140 61.300 -0.101 0.000 1.308 64 I CB 0.976 38.898 38.000 -0.130 0.000 1.400 64 I HN 0.363 nan 8.210 nan 0.000 0.488 65 L N 5.743 126.733 121.223 -0.389 0.000 2.334 65 L HA 0.414 4.753 4.340 -0.002 0.000 0.272 65 L C 0.276 176.827 176.870 -0.532 0.000 1.020 65 L CA -0.812 53.722 54.840 -0.509 0.000 0.812 65 L CB 1.225 43.105 42.059 -0.298 0.000 1.264 65 L HN 0.540 nan 8.230 nan 0.000 0.439 66 H N 1.732 120.618 119.070 -0.307 0.000 2.498 66 H HA 0.386 4.941 4.556 -0.002 0.000 0.239 66 H C 0.077 175.436 175.328 0.051 0.000 1.586 66 H CA -0.074 55.930 56.048 -0.074 0.000 1.164 66 H CB 0.634 30.373 29.762 -0.038 0.000 1.597 66 H HN 0.753 nan 8.280 nan 0.000 0.516 67 G N 0.782 109.585 108.800 0.005 0.000 2.677 67 G HA2 0.274 4.233 3.960 -0.002 0.000 0.291 67 G HA3 0.274 4.233 3.960 -0.002 0.000 0.291 67 G C -0.728 174.159 174.900 -0.022 0.000 1.435 67 G CA -0.967 44.146 45.100 0.021 0.000 0.826 67 G HN 0.281 nan 8.290 nan 0.000 0.491 68 E N 0.396 120.595 120.200 -0.001 0.000 2.409 68 E HA 0.342 4.691 4.350 -0.002 0.000 0.257 68 E C -1.828 174.770 176.600 -0.003 0.000 1.150 68 E CA -0.976 55.421 56.400 -0.005 0.000 0.942 68 E CB 0.891 30.599 29.700 0.013 0.000 0.979 68 E HN 0.101 nan 8.360 nan 0.000 0.447 69 P HA -0.202 nan 4.420 nan 0.000 0.220 69 P C 1.238 178.562 177.300 0.041 0.000 1.144 69 P CA 1.556 64.648 63.100 -0.013 0.000 0.800 69 P CB -0.176 31.500 31.700 -0.040 0.000 0.772 70 V N -2.907 117.071 119.914 0.107 0.000 2.568 70 V HA -0.246 3.872 4.120 -0.002 0.000 0.253 70 V C 2.071 178.187 176.094 0.037 0.000 1.072 70 V CA 1.594 64.018 62.300 0.206 0.000 1.084 70 V CB -1.806 30.208 31.823 0.318 0.000 0.676 70 V HN 0.021 nan 8.190 nan 0.000 0.469 71 L N 2.739 123.956 121.223 -0.010 0.000 2.012 71 L HA 0.100 4.439 4.340 -0.002 0.000 0.210 71 L C 2.505 179.306 176.870 -0.115 0.000 1.073 71 L CA 2.486 57.280 54.840 -0.077 0.000 0.748 71 L CB -1.518 40.515 42.059 -0.042 0.000 0.891 71 L HN 0.324 nan 8.230 nan 0.000 0.431 72 G N -0.469 108.285 108.800 -0.077 0.000 2.440 72 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.218 72 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.218 72 G C 1.594 176.459 174.900 -0.058 0.000 1.154 72 G CA 1.146 46.199 45.100 -0.078 0.000 0.767 72 G HN 0.457 nan 8.290 nan 0.000 0.552 73 L N -0.034 121.193 121.223 0.006 0.000 2.017 73 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 73 L C 2.763 179.566 176.870 -0.112 0.000 1.073 73 L CA 1.654 56.601 54.840 0.178 0.000 0.745 73 L CB -0.500 41.857 42.059 0.498 0.000 0.894 73 L HN 0.321 nan 8.230 nan 0.000 0.432 74 E N 0.410 120.201 120.200 -0.682 0.000 2.077 74 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 74 E C 2.210 178.486 176.600 -0.540 0.000 0.989 74 E CA 1.258 56.986 56.400 -1.120 0.000 0.800 74 E CB 0.000 28.969 29.700 -1.219 0.000 0.746 74 E HN 0.453 nan 8.360 nan 0.000 0.452 75 A N 1.051 123.672 122.820 -0.333 0.000 1.930 75 A HA -0.057 4.261 4.320 -0.002 0.000 0.217 75 A C 2.350 179.806 177.584 -0.213 0.000 1.175 75 A CA 1.627 53.525 52.037 -0.232 0.000 0.627 75 A CB -0.639 18.279 19.000 -0.137 0.000 0.815 75 A HN 0.410 nan 8.150 nan 0.000 0.443 76 A N 0.061 122.798 122.820 -0.140 0.000 1.877 76 A HA 0.144 4.463 4.320 -0.002 0.000 0.216 76 A C 2.534 180.076 177.584 -0.070 0.000 1.186 76 A CA 2.163 54.158 52.037 -0.071 0.000 0.620 76 A CB -1.127 17.897 19.000 0.039 0.000 0.822 76 A HN 1.059 nan 8.150 nan 0.000 0.443 77 A N -0.112 122.678 122.820 -0.050 0.000 1.883 77 A HA 0.096 4.415 4.320 -0.002 0.000 0.217 77 A C 2.506 179.788 177.584 -0.504 0.000 1.186 77 A CA 2.360 54.329 52.037 -0.114 0.000 0.624 77 A CB -1.087 17.817 19.000 -0.161 0.000 0.822 77 A HN 1.154 nan 8.150 nan 0.000 0.444 78 A N -1.140 121.178 122.820 -0.837 0.000 2.015 78 A HA 0.019 4.338 4.320 -0.002 0.000 0.219 78 A C 2.326 179.504 177.584 -0.678 0.000 1.163 78 A CA 2.053 53.257 52.037 -1.389 0.000 0.646 78 A CB -0.435 18.034 19.000 -0.886 0.000 0.806 78 A HN 0.466 nan 8.150 nan 0.000 0.448 79 S N -1.464 114.007 115.700 -0.381 0.000 2.468 79 S HA 0.125 4.594 4.470 -0.002 0.000 0.226 79 S C 1.539 176.027 174.600 -0.187 0.000 1.051 79 S CA 0.589 58.656 58.200 -0.222 0.000 0.943 79 S CB -0.069 63.035 63.200 -0.160 0.000 0.810 79 S HN 0.366 nan 8.310 nan 0.000 0.509 80 L N 1.158 122.267 121.223 -0.191 0.000 2.416 80 L HA 0.429 4.768 4.340 -0.002 0.000 0.216 80 L C -0.111 176.665 176.870 -0.156 0.000 1.098 80 L CA 0.887 55.611 54.840 -0.193 0.000 0.840 80 L CB 0.008 41.964 42.059 -0.172 0.000 0.981 80 L HN 0.175 nan 8.230 nan 0.000 0.462 81 I N -0.204 120.306 120.570 -0.099 0.000 2.307 81 I HA 0.183 4.352 4.170 -0.002 0.000 0.289 81 I C 0.111 176.240 176.117 0.021 0.000 1.021 81 I CA -0.136 61.162 61.300 -0.004 0.000 1.224 81 I CB 1.021 39.075 38.000 0.090 0.000 1.376 81 I HN -0.053 nan 8.210 nan 0.000 0.470 82 S N 7.459 123.177 115.700 0.030 0.000 2.687 82 S HA 0.330 4.799 4.470 -0.002 0.000 0.283 82 S C -1.712 172.945 174.600 0.096 0.000 1.170 82 S CA -1.129 57.105 58.200 0.056 0.000 1.008 82 S CB 1.411 64.632 63.200 0.035 0.000 1.026 82 S HN 0.399 nan 8.310 nan 0.000 0.541 83 P HA -0.012 nan 4.420 nan 0.000 0.225 83 P C 0.097 177.486 177.300 0.149 0.000 1.148 83 P CA 0.932 64.085 63.100 0.088 0.000 0.779 83 P CB 0.094 31.831 31.700 0.062 0.000 0.780 84 D N -1.596 118.896 120.400 0.154 0.000 2.349 84 D HA 0.035 4.674 4.640 -0.002 0.000 0.214 84 D C 0.201 176.598 176.300 0.161 0.000 1.063 84 D CA 0.328 54.435 54.000 0.178 0.000 0.847 84 D CB -0.183 40.682 40.800 0.109 0.000 0.933 84 D HN 0.142 nan 8.370 nan 0.000 0.513 85 D N 0.308 120.808 120.400 0.166 0.000 2.341 85 D HA 0.113 4.752 4.640 -0.002 0.000 0.245 85 D C 0.030 176.444 176.300 0.190 0.000 1.106 85 D CA 0.015 54.101 54.000 0.144 0.000 0.905 85 D CB 2.271 43.138 40.800 0.111 0.000 1.202 85 D HN -0.205 nan 8.370 nan 0.000 0.426 86 V N 2.637 122.626 119.914 0.125 0.000 2.357 86 V HA 0.198 4.317 4.120 -0.002 0.000 0.284 86 V C 0.241 176.397 176.094 0.104 0.000 1.018 86 V CA -0.760 61.609 62.300 0.115 0.000 0.841 86 V CB 1.668 33.514 31.823 0.037 0.000 0.991 86 V HN 0.216 nan 8.190 nan 0.000 0.437 87 V N 6.275 126.255 119.914 0.111 0.000 2.394 87 V HA 0.423 4.542 4.120 -0.002 0.000 0.282 87 V C -0.234 175.896 176.094 0.061 0.000 1.031 87 V CA -0.590 61.772 62.300 0.103 0.000 0.881 87 V CB 1.662 33.566 31.823 0.135 0.000 0.982 87 V HN 0.663 nan 8.190 nan 0.000 0.451 88 L N 5.725 126.977 121.223 0.049 0.000 2.276 88 L HA 0.467 4.806 4.340 -0.002 0.000 0.286 88 L C -0.010 176.881 176.870 0.035 0.000 1.024 88 L CA 0.296 55.145 54.840 0.016 0.000 0.826 88 L CB 0.796 42.851 42.059 -0.006 0.000 1.211 88 L HN 0.731 nan 8.230 nan 0.000 0.422 89 N N 5.572 124.294 118.700 0.037 0.000 2.456 89 N HA 0.366 5.105 4.740 -0.002 0.000 0.288 89 N C -1.381 174.138 175.510 0.015 0.000 1.059 89 N CA -0.533 52.548 53.050 0.051 0.000 0.946 89 N CB 0.995 39.530 38.487 0.079 0.000 1.150 89 N HN 0.635 nan 8.380 nan 0.000 0.479 90 L N 2.397 123.622 121.223 0.004 0.000 2.296 90 L HA 0.582 4.921 4.340 -0.002 0.000 0.286 90 L C -0.134 176.737 176.870 0.002 0.000 1.023 90 L CA -0.795 54.045 54.840 -0.000 0.000 0.812 90 L CB 1.655 43.708 42.059 -0.010 0.000 1.223 90 L HN 0.524 nan 8.230 nan 0.000 0.421 91 A N 1.613 124.443 122.820 0.016 0.000 2.363 91 A HA 0.546 4.865 4.320 -0.002 0.000 0.296 91 A C 0.271 177.875 177.584 0.033 0.000 1.237 91 A CA -0.429 51.618 52.037 0.015 0.000 0.773 91 A CB 1.066 20.091 19.000 0.042 0.000 1.153 91 A HN 0.725 nan 8.150 nan 0.000 0.473 92 S N 1.135 116.812 115.700 -0.038 0.000 2.663 92 S HA 0.603 5.072 4.470 -0.002 0.000 0.243 92 S C 0.633 175.061 174.600 -0.286 0.000 1.009 92 S CA 0.296 58.479 58.200 -0.028 0.000 0.988 92 S CB -0.040 63.172 63.200 0.020 0.000 0.896 92 S HN 2.020 nan 8.310 nan 0.000 0.502 93 G N 0.252 108.619 108.800 -0.722 0.000 2.325 93 G HA2 0.358 4.317 3.960 -0.002 0.000 0.295 93 G HA3 0.358 4.317 3.960 -0.002 0.000 0.295 93 G C 0.035 174.407 174.900 -0.880 0.000 1.274 93 G CA -0.027 44.343 45.100 -1.216 0.000 0.857 93 G HN 0.125 nan 8.290 nan 0.000 0.499 94 V N -0.267 119.343 119.914 -0.506 0.000 2.307 94 V HA -0.089 4.030 4.120 -0.002 0.000 0.245 94 V C 2.299 178.264 176.094 -0.215 0.000 1.045 94 V CA 2.167 64.316 62.300 -0.251 0.000 1.024 94 V CB -0.904 30.785 31.823 -0.223 0.000 0.651 94 V HN 0.585 nan 8.190 nan 0.000 0.449 95 Y N 1.340 121.563 120.300 -0.130 0.000 2.163 95 Y HA -0.065 4.485 4.550 -0.002 0.000 0.288 95 Y C 2.572 178.452 175.900 -0.033 0.000 1.136 95 Y CA 1.638 59.698 58.100 -0.068 0.000 1.147 95 Y CB -1.131 37.290 38.460 -0.066 0.000 0.987 95 Y HN 0.253 nan 8.280 nan 0.000 0.509 96 G N -0.295 108.548 108.800 0.073 0.000 2.459 96 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.217 96 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.217 96 G C 1.663 176.580 174.900 0.028 0.000 1.183 96 G CA 1.361 46.482 45.100 0.035 0.000 0.776 96 G HN 0.244 nan 8.290 nan 0.000 0.552 97 K N 0.707 121.091 120.400 -0.027 0.000 2.063 97 K HA 0.016 4.335 4.320 -0.002 0.000 0.208 97 K C 2.553 179.076 176.600 -0.129 0.000 1.048 97 K CA 1.686 57.946 56.287 -0.046 0.000 0.928 97 K CB -0.990 31.561 32.500 0.085 0.000 0.713 97 K HN 0.186 nan 8.250 nan 0.000 0.442 98 G N -0.320 108.473 108.800 -0.013 0.000 2.442 98 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.219 98 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.219 98 G C 1.487 176.316 174.900 -0.118 0.000 1.141 98 G CA 0.857 45.956 45.100 -0.002 0.000 0.763 98 G HN 0.396 nan 8.290 nan 0.000 0.554 99 F N 2.252 122.131 119.950 -0.119 0.000 2.171 99 F HA 0.033 4.559 4.527 -0.002 0.000 0.300 99 F C 2.607 178.408 175.800 0.002 0.000 1.090 99 F CA 1.387 59.397 58.000 0.016 0.000 1.293 99 F CB -0.269 38.796 39.000 0.107 0.000 1.013 99 F HN 0.135 nan 8.300 nan 0.000 0.486 100 G N -0.951 107.835 108.800 -0.023 0.000 2.450 100 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.220 100 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.220 100 G C 1.300 176.059 174.900 -0.234 0.000 1.130 100 G CA 1.177 46.190 45.100 -0.145 0.000 0.760 100 G HN 0.439 nan 8.290 nan 0.000 0.557 101 Y N -0.694 119.529 120.300 -0.129 0.000 2.242 101 Y HA -0.024 4.525 4.550 -0.002 0.000 0.291 101 Y C 2.610 178.442 175.900 -0.113 0.000 1.137 101 Y CA 0.430 58.431 58.100 -0.165 0.000 1.181 101 Y CB -0.375 37.925 38.460 -0.266 0.000 0.989 101 Y HN 0.196 nan 8.280 nan 0.000 0.527 102 W N -0.239 121.000 121.300 -0.101 0.000 2.388 102 W HA -0.032 4.627 4.660 -0.002 0.000 0.294 102 W C 2.618 179.048 176.519 -0.148 0.000 1.212 102 W CA 1.189 58.420 57.345 -0.190 0.000 1.271 102 W CB -1.272 27.959 29.460 -0.382 0.000 1.126 102 W HN 0.046 nan 8.180 nan 0.000 0.535 103 A N 0.502 123.319 122.820 -0.004 0.000 1.883 103 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 103 A C 2.003 179.640 177.584 0.088 0.000 1.186 103 A CA 2.445 54.536 52.037 0.090 0.000 0.624 103 A CB -0.764 18.317 19.000 0.134 0.000 0.822 103 A HN 0.122 nan 8.150 nan 0.000 0.444 104 K N 0.027 120.446 120.400 0.032 0.000 2.209 104 K HA -0.100 4.219 4.320 -0.002 0.000 0.204 104 K C 2.061 178.626 176.600 -0.059 0.000 1.048 104 K CA 1.500 57.785 56.287 -0.004 0.000 0.940 104 K CB -0.297 32.205 32.500 0.004 0.000 0.729 104 K HN 0.468 nan 8.250 nan 0.000 0.451 105 R N -1.207 119.228 120.500 -0.107 0.000 2.120 105 R HA -0.149 4.190 4.340 -0.002 0.000 0.234 105 R C 0.955 176.923 176.300 -0.554 0.000 1.123 105 R CA 1.630 57.514 56.100 -0.360 0.000 0.975 105 R CB -0.067 29.939 30.300 -0.490 0.000 0.866 105 R HN 0.287 nan 8.270 nan 0.000 0.446 106 Y N -1.897 118.406 120.300 0.004 0.000 2.430 106 Y HA 0.344 4.893 4.550 -0.002 0.000 0.248 106 Y C 0.133 176.029 175.900 -0.007 0.000 1.108 106 Y CA -0.128 57.968 58.100 -0.006 0.000 1.264 106 Y CB 1.068 39.520 38.460 -0.013 0.000 1.172 106 Y HN -0.090 nan 8.280 nan 0.000 0.520 107 S N 0.456 116.202 115.700 0.078 0.000 2.543 107 S HA 0.331 4.800 4.470 -0.002 0.000 0.271 107 S C -2.510 172.037 174.600 -0.088 0.000 1.148 107 S CA -1.407 56.801 58.200 0.012 0.000 0.914 107 S CB 1.706 64.960 63.200 0.090 0.000 1.096 107 S HN -0.130 nan 8.310 nan 0.000 0.471 108 P HA 0.083 nan 4.420 nan 0.000 0.241 108 P C -0.478 176.649 177.300 -0.289 0.000 1.191 108 P CA 0.471 63.395 63.100 -0.293 0.000 0.771 108 P CB -0.378 31.094 31.700 -0.379 0.000 0.929 109 H N 0.445 119.530 119.070 0.026 0.000 2.787 109 H HA 0.431 4.986 4.556 -0.002 0.000 0.275 109 H C -0.358 174.977 175.328 0.012 0.000 1.183 109 H CA -0.693 55.366 56.048 0.018 0.000 1.290 109 H CB 0.261 30.038 29.762 0.026 0.000 1.438 109 H HN -0.041 nan 8.280 nan 0.000 0.487 110 L N 4.632 125.903 121.223 0.080 0.000 2.376 110 L HA 0.436 4.775 4.340 -0.002 0.000 0.275 110 L C -1.558 175.306 176.870 -0.009 0.000 0.987 110 L CA -0.481 54.379 54.840 0.034 0.000 0.828 110 L CB 1.009 43.074 42.059 0.010 0.000 1.249 110 L HN 0.516 nan 8.230 nan 0.000 0.409 111 L N 3.897 125.096 121.223 -0.038 0.000 2.330 111 L HA 0.701 5.040 4.340 -0.002 0.000 0.271 111 L C -0.492 176.346 176.870 -0.054 0.000 1.013 111 L CA -0.548 54.236 54.840 -0.094 0.000 0.816 111 L CB 2.002 43.940 42.059 -0.203 0.000 1.287 111 L HN 0.618 nan 8.230 nan 0.000 0.435 112 E N 1.524 121.693 120.200 -0.051 0.000 2.321 112 E HA 0.500 4.848 4.350 -0.002 0.000 0.278 112 E C -1.641 174.949 176.600 -0.015 0.000 0.902 112 E CA -0.574 55.810 56.400 -0.027 0.000 0.758 112 E CB 2.141 31.824 29.700 -0.029 0.000 1.213 112 E HN 0.439 nan 8.360 nan 0.000 0.426 113 I N 3.361 123.929 120.570 -0.003 0.000 2.321 113 I HA 0.303 4.472 4.170 -0.002 0.000 0.291 113 I C -0.214 175.919 176.117 0.026 0.000 0.998 113 I CA -0.299 61.007 61.300 0.011 0.000 1.227 113 I CB 1.511 39.517 38.000 0.010 0.000 1.368 113 I HN 0.472 nan 8.210 nan 0.000 0.466 114 E N 6.587 126.811 120.200 0.039 0.000 2.222 114 E HA 0.646 4.995 4.350 -0.002 0.000 0.267 114 E C -1.369 175.280 176.600 0.081 0.000 0.884 114 E CA -0.752 55.693 56.400 0.075 0.000 0.764 114 E CB 2.302 32.052 29.700 0.084 0.000 1.169 114 E HN 0.435 nan 8.360 nan 0.000 0.413 115 V N 0.858 120.843 119.914 0.120 0.000 3.046 115 V HA 0.685 4.804 4.120 -0.002 0.000 0.316 115 V C -2.624 173.581 176.094 0.184 0.000 1.104 115 V CA -2.617 59.748 62.300 0.109 0.000 1.006 115 V CB 1.128 32.999 31.823 0.081 0.000 1.058 115 V HN 0.611 nan 8.190 nan 0.000 0.440 116 P HA 0.070 nan 4.420 nan 0.000 0.266 116 P C -0.514 176.973 177.300 0.312 0.000 1.193 116 P CA 0.370 63.549 63.100 0.132 0.000 0.770 116 P CB 0.021 31.735 31.700 0.024 0.000 0.836 117 Y N 1.447 121.810 120.300 0.106 0.000 2.465 117 Y HA 0.012 4.561 4.550 -0.002 0.000 0.311 117 Y C 1.456 177.567 175.900 0.352 0.000 1.204 117 Y CA 0.203 58.433 58.100 0.217 0.000 1.272 117 Y CB -1.191 37.427 38.460 0.264 0.000 1.083 117 Y HN 0.399 nan 8.280 nan 0.000 0.508 118 N N -1.064 117.758 118.700 0.203 0.000 2.197 118 N HA 0.040 4.779 4.740 -0.002 0.000 0.228 118 N C -0.135 175.364 175.510 -0.019 0.000 1.212 118 N CA 0.039 53.059 53.050 -0.050 0.000 0.883 118 N CB 0.317 38.297 38.487 -0.846 0.000 1.107 118 N HN 0.235 nan 8.380 nan 0.000 0.519 119 E N 0.039 120.270 120.200 0.051 0.000 2.281 119 E HA 0.759 5.108 4.350 -0.002 0.000 0.257 119 E C -0.928 175.706 176.600 0.058 0.000 0.971 119 E CA -1.198 55.222 56.400 0.034 0.000 0.839 119 E CB 1.889 31.604 29.700 0.023 0.000 1.238 119 E HN 0.254 nan 8.360 nan 0.000 0.412 120 A N 1.030 123.874 122.820 0.040 0.000 2.354 120 A HA 0.499 4.818 4.320 -0.002 0.000 0.321 120 A C -0.546 177.060 177.584 0.036 0.000 1.125 120 A CA -0.701 51.361 52.037 0.042 0.000 0.799 120 A CB 0.655 19.676 19.000 0.036 0.000 1.293 120 A HN 0.426 nan 8.150 nan 0.000 0.452 121 I N 1.850 122.441 120.570 0.035 0.000 2.618 121 I HA 0.043 4.211 4.170 -0.002 0.000 0.284 121 I C 0.083 176.213 176.117 0.022 0.000 1.146 121 I CA 0.238 61.554 61.300 0.027 0.000 1.425 121 I CB 0.457 38.470 38.000 0.021 0.000 1.383 121 I HN 0.619 nan 8.210 nan 0.000 0.562 122 D N 9.111 129.522 120.400 0.019 0.000 2.295 122 D HA 0.205 4.844 4.640 -0.002 0.000 0.248 122 D C -1.718 174.590 176.300 0.013 0.000 1.154 122 D CA -2.101 51.908 54.000 0.015 0.000 0.857 122 D CB 1.738 42.546 40.800 0.014 0.000 1.117 122 D HN 0.175 nan 8.370 nan 0.000 0.468 123 P HA -0.170 nan 4.420 nan 0.000 0.218 123 P C 1.119 178.428 177.300 0.014 0.000 1.148 123 P CA 0.991 64.098 63.100 0.012 0.000 0.822 123 P CB 0.359 32.067 31.700 0.013 0.000 0.784 124 Q N 0.045 119.853 119.800 0.014 0.000 2.124 124 Q HA -0.097 4.241 4.340 -0.002 0.000 0.202 124 Q C 2.070 178.078 176.000 0.014 0.000 0.977 124 Q CA 1.935 57.748 55.803 0.016 0.000 0.850 124 Q CB -1.345 27.402 28.738 0.014 0.000 0.901 124 Q HN 0.134 nan 8.270 nan 0.000 0.429 125 A N -0.783 122.044 122.820 0.012 0.000 1.972 125 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 125 A C 2.217 179.804 177.584 0.006 0.000 1.169 125 A CA 1.575 53.618 52.037 0.012 0.000 0.635 125 A CB -0.653 18.355 19.000 0.013 0.000 0.810 125 A HN 0.258 nan 8.150 nan 0.000 0.446 126 V N -0.240 119.675 119.914 0.001 0.000 2.358 126 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 126 V C 3.039 179.114 176.094 -0.032 0.000 1.047 126 V CA 1.829 64.121 62.300 -0.013 0.000 1.035 126 V CB -1.275 30.542 31.823 -0.009 0.000 0.658 126 V HN 0.601 nan 8.190 nan 0.000 0.452 127 A N 0.129 122.945 122.820 -0.006 0.000 1.902 127 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 127 A C 1.975 179.557 177.584 -0.003 0.000 1.181 127 A CA 2.095 54.138 52.037 0.011 0.000 0.623 127 A CB -0.685 18.345 19.000 0.050 0.000 0.818 127 A HN 0.530 nan 8.150 nan 0.000 0.443 128 D N -0.945 119.459 120.400 0.006 0.000 2.123 128 D HA -0.166 4.473 4.640 -0.002 0.000 0.196 128 D C 1.819 178.122 176.300 0.006 0.000 0.992 128 D CA 1.818 55.824 54.000 0.011 0.000 0.833 128 D CB -0.372 40.437 40.800 0.016 0.000 0.954 128 D HN 0.439 nan 8.370 nan 0.000 0.455 129 M N 0.026 119.628 119.600 0.003 0.000 2.132 129 M HA -0.030 4.448 4.480 -0.002 0.000 0.263 129 M C 1.801 178.104 176.300 0.004 0.000 1.065 129 M CA 1.251 56.574 55.300 0.038 0.000 1.122 129 M CB -0.278 32.335 32.600 0.021 0.000 1.365 129 M HN -0.047 nan 8.290 nan 0.000 0.411 130 L N -0.280 120.855 121.223 -0.146 0.000 2.131 130 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 130 L C 2.597 179.304 176.870 -0.272 0.000 1.092 130 L CA 1.332 55.945 54.840 -0.379 0.000 0.759 130 L CB -0.906 40.594 42.059 -0.932 0.000 0.903 130 L HN 0.378 nan 8.230 nan 0.000 0.435 131 K N 0.766 121.105 120.400 -0.103 0.000 2.057 131 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 131 K C 2.080 178.675 176.600 -0.007 0.000 1.050 131 K CA 1.423 57.736 56.287 0.044 0.000 0.935 131 K CB -0.037 32.500 32.500 0.062 0.000 0.715 131 K HN 0.253 nan 8.250 nan 0.000 0.439 132 A N 0.497 123.292 122.820 -0.041 0.000 2.015 132 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 132 A C 0.199 177.562 177.584 -0.368 0.000 1.163 132 A CA 1.145 53.086 52.037 -0.161 0.000 0.646 132 A CB -0.337 18.596 19.000 -0.112 0.000 0.806 132 A HN 0.486 nan 8.150 nan 0.000 0.448 133 H N -1.338 117.718 119.070 -0.023 0.000 2.380 133 H HA 0.249 4.804 4.556 -0.002 0.000 0.231 133 H C -2.077 173.242 175.328 -0.015 0.000 1.415 133 H CA -1.436 54.602 56.048 -0.017 0.000 1.433 133 H CB 0.940 30.690 29.762 -0.019 0.000 1.544 133 H HN 0.228 nan 8.280 nan 0.000 0.503 134 P HA -0.197 nan 4.420 nan 0.000 0.228 134 P C 1.208 178.562 177.300 0.090 0.000 1.151 134 P CA 0.992 64.150 63.100 0.096 0.000 0.770 134 P CB 0.546 32.294 31.700 0.079 0.000 0.786 135 E N 0.406 120.657 120.200 0.084 0.000 2.482 135 E HA -0.054 4.295 4.350 -0.002 0.000 0.196 135 E C 0.768 177.406 176.600 0.064 0.000 1.047 135 E CA -0.116 56.322 56.400 0.062 0.000 0.869 135 E CB -0.802 28.923 29.700 0.042 0.000 0.836 135 E HN 0.287 nan 8.360 nan 0.000 0.520 136 I N 2.908 123.523 120.570 0.075 0.000 2.752 136 I HA -0.117 4.052 4.170 -0.002 0.000 0.289 136 I C 1.405 177.573 176.117 0.086 0.000 1.197 136 I CA 1.048 62.387 61.300 0.064 0.000 1.432 136 I CB 0.767 38.789 38.000 0.037 0.000 1.359 136 I HN 0.141 nan 8.210 nan 0.000 0.571 137 T N 2.067 116.687 114.554 0.109 0.000 2.959 137 T HA 0.289 4.638 4.350 -0.002 0.000 0.254 137 T C 0.209 175.048 174.700 0.231 0.000 1.003 137 T CA -0.145 62.054 62.100 0.164 0.000 0.950 137 T CB 0.348 69.320 68.868 0.174 0.000 1.090 137 T HN 0.257 nan 8.240 nan 0.000 0.503 138 V N 1.616 121.632 119.914 0.169 0.000 2.808 138 V HA 0.688 4.807 4.120 -0.002 0.000 0.308 138 V C -1.119 175.044 176.094 0.115 0.000 1.099 138 V CA -0.912 61.492 62.300 0.173 0.000 0.920 138 V CB 2.332 34.245 31.823 0.149 0.000 1.014 138 V HN 0.211 nan 8.190 nan 0.000 0.425 139 V N 3.085 123.054 119.914 0.092 0.000 2.588 139 V HA 0.740 4.859 4.120 -0.002 0.000 0.304 139 V C -0.159 175.935 176.094 0.000 0.000 1.042 139 V CA -0.481 61.844 62.300 0.043 0.000 0.877 139 V CB 2.312 34.148 31.823 0.021 0.000 0.996 139 V HN 1.005 nan 8.190 nan 0.000 0.425 140 S N 3.205 118.884 115.700 -0.035 0.000 2.513 140 S HA 0.913 5.382 4.470 -0.002 0.000 0.299 140 S C -0.881 173.614 174.600 -0.176 0.000 1.087 140 S CA -0.825 57.259 58.200 -0.195 0.000 1.012 140 S CB 2.116 65.109 63.200 -0.344 0.000 1.044 140 S HN 0.869 nan 8.310 nan 0.000 0.485 141 V N 0.995 120.772 119.914 -0.229 0.000 3.120 141 V HA 0.646 4.765 4.120 -0.002 0.000 0.303 141 V C -1.258 174.741 176.094 -0.157 0.000 1.238 141 V CA -0.713 61.503 62.300 -0.139 0.000 1.008 141 V CB 1.872 33.645 31.823 -0.083 0.000 1.064 141 V HN 1.315 nan 8.190 nan 0.000 0.434 142 C N 4.400 123.650 119.300 -0.083 0.000 2.329 142 C HA 0.525 4.984 4.460 -0.002 0.000 0.329 142 C C 1.388 176.395 174.990 0.029 0.000 1.275 142 C CA 0.073 59.056 59.018 -0.058 0.000 1.726 142 C CB 0.321 28.043 27.740 -0.031 0.000 2.291 142 C HN 1.126 nan 8.230 nan 0.000 0.514 143 H N 1.958 120.969 119.070 -0.098 0.000 2.268 143 H HA -0.035 4.520 4.556 -0.002 0.000 0.304 143 H C 0.088 175.432 175.328 0.026 0.000 1.064 143 H CA 1.301 57.320 56.048 -0.047 0.000 1.316 143 H CB 0.016 29.737 29.762 -0.068 0.000 1.386 143 H HN 0.720 nan 8.280 nan 0.000 0.496 144 H N 0.911 119.901 119.070 -0.134 0.000 2.673 144 H HA 0.145 4.700 4.556 -0.002 0.000 0.293 144 H C -1.269 173.989 175.328 -0.116 0.000 1.065 144 H CA -1.049 54.890 56.048 -0.182 0.000 1.236 144 H CB 0.231 29.842 29.762 -0.252 0.000 1.389 144 H HN 0.247 nan 8.280 nan 0.000 0.481 145 D N 4.091 124.505 120.400 0.023 0.000 2.470 145 D HA 0.031 4.670 4.640 -0.002 0.000 0.226 145 D C 0.630 176.849 176.300 -0.135 0.000 1.196 145 D CA 0.092 54.060 54.000 -0.054 0.000 0.979 145 D CB 0.601 41.393 40.800 -0.013 0.000 1.059 145 D HN 0.697 nan 8.370 nan 0.000 0.515 146 T N 2.524 116.851 114.554 -0.378 0.000 2.737 146 T HA -0.115 4.233 4.350 -0.002 0.000 0.269 146 T C -0.997 173.615 174.700 -0.147 0.000 1.040 146 T CA 0.771 62.557 62.100 -0.523 0.000 1.142 146 T CB -0.748 67.825 68.868 -0.492 0.000 0.861 146 T HN 0.406 nan 8.240 nan 0.000 0.456 147 P HA 0.113 nan 4.420 nan 0.000 0.231 147 P C 1.073 178.295 177.300 -0.130 0.000 1.158 147 P CA 0.829 63.882 63.100 -0.078 0.000 0.763 147 P CB 0.015 31.672 31.700 -0.072 0.000 0.805 148 S N -2.301 113.372 115.700 -0.045 0.000 2.520 148 S HA 0.295 4.764 4.470 -0.002 0.000 0.219 148 S C 1.474 176.174 174.600 0.167 0.000 1.028 148 S CA 0.392 58.623 58.200 0.052 0.000 0.921 148 S CB -0.183 63.142 63.200 0.208 0.000 0.844 148 S HN 0.254 nan 8.310 nan 0.000 0.495 149 G N 3.150 112.059 108.800 0.182 0.000 2.249 149 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.273 149 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.273 149 G C 0.162 175.202 174.900 0.232 0.000 1.036 149 G CA 0.736 46.022 45.100 0.309 0.000 0.824 149 G HN 0.721 nan 8.290 nan 0.000 0.504 150 T N -2.197 112.505 114.554 0.247 0.000 2.932 150 T HA 0.799 5.148 4.350 -0.002 0.000 0.289 150 T C -0.244 174.520 174.700 0.106 0.000 1.039 150 T CA -1.210 60.975 62.100 0.140 0.000 1.024 150 T CB 2.703 71.660 68.868 0.150 0.000 1.090 150 T HN 0.319 nan 8.240 nan 0.000 0.496 151 I N 2.419 122.998 120.570 0.016 0.000 2.474 151 I HA 0.424 4.593 4.170 -0.002 0.000 0.294 151 I C -0.347 175.802 176.117 0.055 0.000 1.005 151 I CA -0.948 60.341 61.300 -0.019 0.000 1.113 151 I CB 1.833 39.765 38.000 -0.113 0.000 1.289 151 I HN 0.690 nan 8.210 nan 0.000 0.436 152 N N 7.037 125.808 118.700 0.118 0.000 2.473 152 N HA 0.349 5.088 4.740 -0.002 0.000 0.291 152 N C -2.304 173.286 175.510 0.134 0.000 1.083 152 N CA -1.397 51.719 53.050 0.110 0.000 0.951 152 N CB 1.293 39.830 38.487 0.083 0.000 1.164 152 N HN 0.291 nan 8.380 nan 0.000 0.480 153 P HA 0.113 nan 4.420 nan 0.000 0.237 153 P C 1.069 178.368 177.300 -0.002 0.000 1.788 153 P CA -0.101 63.023 63.100 0.039 0.000 1.061 153 P CB -0.571 31.144 31.700 0.025 0.000 1.967 154 I N -1.857 118.683 120.570 -0.050 0.000 2.493 154 I HA -0.141 4.028 4.170 -0.002 0.000 0.254 154 I C 0.966 177.032 176.117 -0.085 0.000 1.160 154 I CA 1.254 62.490 61.300 -0.107 0.000 1.445 154 I CB -0.579 37.272 38.000 -0.249 0.000 1.086 154 I HN -0.090 nan 8.210 nan 0.000 0.433 155 D N 2.171 122.525 120.400 -0.077 0.000 2.103 155 D HA -0.048 4.591 4.640 -0.002 0.000 0.199 155 D C 2.460 178.746 176.300 -0.022 0.000 0.978 155 D CA 1.803 55.776 54.000 -0.046 0.000 0.829 155 D CB -0.154 40.624 40.800 -0.036 0.000 0.981 155 D HN 0.486 nan 8.370 nan 0.000 0.464 156 A N 0.685 123.496 122.820 -0.014 0.000 1.902 156 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 156 A C 2.354 179.939 177.584 0.001 0.000 1.181 156 A CA 0.960 52.996 52.037 -0.002 0.000 0.623 156 A CB -0.760 18.242 19.000 0.003 0.000 0.818 156 A HN 0.185 nan 8.150 nan 0.000 0.443 157 I N -0.361 120.206 120.570 -0.005 0.000 2.179 157 I HA -0.204 3.964 4.170 -0.002 0.000 0.242 157 I C 2.735 178.852 176.117 -0.001 0.000 1.088 157 I CA 1.177 62.475 61.300 -0.003 0.000 1.357 157 I CB -0.666 37.328 38.000 -0.011 0.000 1.051 157 I HN 0.398 nan 8.210 nan 0.000 0.409 158 G N 0.457 109.251 108.800 -0.011 0.000 2.442 158 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.219 158 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.219 158 G C 1.843 176.744 174.900 0.001 0.000 1.141 158 G CA 0.884 45.979 45.100 -0.007 0.000 0.763 158 G HN 0.506 nan 8.290 nan 0.000 0.554 159 A N 0.371 123.192 122.820 0.002 0.000 1.933 159 A HA 0.105 4.423 4.320 -0.002 0.000 0.218 159 A C 2.426 180.025 177.584 0.025 0.000 1.175 159 A CA 1.296 53.337 52.037 0.006 0.000 0.628 159 A CB -0.338 18.664 19.000 0.003 0.000 0.814 159 A HN 0.370 nan 8.150 nan 0.000 0.444 160 L N -0.763 120.485 121.223 0.042 0.000 2.109 160 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 160 L C 2.480 179.430 176.870 0.135 0.000 1.086 160 L CA 0.659 55.556 54.840 0.096 0.000 0.760 160 L CB -0.359 41.750 42.059 0.083 0.000 0.910 160 L HN 0.231 nan 8.230 nan 0.000 0.437 161 V N -1.136 118.819 119.914 0.069 0.000 2.343 161 V HA -0.307 3.812 4.120 -0.002 0.000 0.247 161 V C 2.670 178.796 176.094 0.054 0.000 1.051 161 V CA 2.069 64.406 62.300 0.061 0.000 1.036 161 V CB -0.447 31.391 31.823 0.026 0.000 0.654 161 V HN 0.461 nan 8.190 nan 0.000 0.451 162 S N -0.063 115.648 115.700 0.019 0.000 2.382 162 S HA -0.162 4.307 4.470 -0.002 0.000 0.228 162 S C 2.113 176.705 174.600 -0.014 0.000 1.027 162 S CA 1.477 59.668 58.200 -0.016 0.000 0.991 162 S CB -0.345 62.841 63.200 -0.024 0.000 0.823 162 S HN 0.615 nan 8.310 nan 0.000 0.469 163 A N 0.341 123.164 122.820 0.004 0.000 2.019 163 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 163 A C 1.761 179.256 177.584 -0.148 0.000 1.164 163 A CA 1.284 53.284 52.037 -0.061 0.000 0.644 163 A CB -0.712 18.256 19.000 -0.054 0.000 0.805 163 A HN 0.757 nan 8.150 nan 0.000 0.449 164 H N -1.511 117.547 119.070 -0.020 0.000 2.529 164 H HA 0.241 4.796 4.556 -0.002 0.000 0.277 164 H C 1.585 176.898 175.328 -0.025 0.000 1.004 164 H CA 0.507 56.547 56.048 -0.013 0.000 1.167 164 H CB 0.144 29.908 29.762 0.003 0.000 1.445 164 H HN 0.616 nan 8.280 nan 0.000 0.554 165 G N 1.135 109.944 108.800 0.016 0.000 2.153 165 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.252 165 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.252 165 G C 0.455 175.301 174.900 -0.090 0.000 0.994 165 G CA 0.409 45.481 45.100 -0.048 0.000 0.698 165 G HN 0.645 nan 8.290 nan 0.000 0.521 166 A N -0.897 121.898 122.820 -0.040 0.000 2.264 166 A HA 0.813 5.132 4.320 -0.002 0.000 0.304 166 A C -0.047 177.465 177.584 -0.119 0.000 1.100 166 A CA -0.673 51.350 52.037 -0.023 0.000 0.839 166 A CB 0.692 19.733 19.000 0.068 0.000 1.121 166 A HN 0.551 nan 8.150 nan 0.000 0.496 167 Y N -0.456 119.863 120.300 0.031 0.000 2.304 167 Y HA 0.464 5.013 4.550 -0.002 0.000 0.327 167 Y C 0.102 176.007 175.900 0.008 0.000 1.209 167 Y CA -0.017 58.093 58.100 0.017 0.000 1.299 167 Y CB 1.032 39.501 38.460 0.016 0.000 1.249 167 Y HN 0.528 nan 8.280 nan 0.000 0.519 168 L N 4.248 125.557 121.223 0.143 0.000 2.356 168 L HA 0.599 4.938 4.340 -0.002 0.000 0.277 168 L C -1.284 175.605 176.870 0.032 0.000 0.996 168 L CA -0.451 54.425 54.840 0.059 0.000 0.822 168 L CB 0.881 42.954 42.059 0.024 0.000 1.256 168 L HN 0.504 nan 8.230 nan 0.000 0.413 169 I N 5.658 126.206 120.570 -0.036 0.000 2.354 169 I HA 0.480 4.649 4.170 -0.002 0.000 0.292 169 I C -0.830 175.164 176.117 -0.205 0.000 0.989 169 I CA -0.808 60.422 61.300 -0.117 0.000 1.188 169 I CB 1.794 39.691 38.000 -0.172 0.000 1.342 169 I HN 0.246 nan 8.210 nan 0.000 0.457 170 V N 4.661 124.465 119.914 -0.183 0.000 2.448 170 V HA 0.251 4.370 4.120 -0.002 0.000 0.295 170 V C -0.415 175.482 176.094 -0.329 0.000 1.025 170 V CA -0.622 61.536 62.300 -0.235 0.000 0.859 170 V CB 1.995 33.717 31.823 -0.169 0.000 0.988 170 V HN 0.635 nan 8.190 nan 0.000 0.431 171 D N 4.338 124.561 120.400 -0.295 0.000 2.411 171 D HA 0.461 5.099 4.640 -0.002 0.000 0.225 171 D C 0.356 176.487 176.300 -0.281 0.000 1.156 171 D CA -0.238 53.600 54.000 -0.269 0.000 0.874 171 D CB 1.628 42.318 40.800 -0.184 0.000 1.034 171 D HN 0.652 nan 8.370 nan 0.000 0.502 172 A N 3.800 126.366 122.820 -0.422 0.000 2.701 172 A HA 0.240 4.558 4.320 -0.002 0.000 0.297 172 A C 1.606 179.083 177.584 -0.178 0.000 1.197 172 A CA -0.346 51.515 52.037 -0.294 0.000 0.963 172 A CB 0.066 18.732 19.000 -0.558 0.000 1.175 172 A HN 0.441 nan 8.150 nan 0.000 0.531 173 V N 0.676 120.467 119.914 -0.204 0.000 2.407 173 V HA -0.175 3.944 4.120 -0.002 0.000 0.248 173 V C 2.348 178.383 176.094 -0.100 0.000 1.055 173 V CA 2.500 64.706 62.300 -0.156 0.000 1.049 173 V CB -0.299 31.401 31.823 -0.206 0.000 0.662 173 V HN 0.830 nan 8.190 nan 0.000 0.455 174 S N -1.205 114.421 115.700 -0.124 0.000 2.575 174 S HA 0.131 4.600 4.470 -0.002 0.000 0.237 174 S C 1.343 175.989 174.600 0.077 0.000 0.975 174 S CA 0.314 58.484 58.200 -0.050 0.000 0.960 174 S CB 0.457 63.538 63.200 -0.199 0.000 0.822 174 S HN 0.647 nan 8.310 nan 0.000 0.472 175 S N 0.138 115.847 115.700 0.016 0.000 2.830 175 S HA 0.353 4.821 4.470 -0.002 0.000 0.249 175 S C 0.136 174.710 174.600 -0.044 0.000 1.084 175 S CA -0.504 57.662 58.200 -0.057 0.000 0.852 175 S CB -0.757 62.340 63.200 -0.172 0.000 0.802 175 S HN 0.409 nan 8.310 nan 0.000 0.481 176 F N 4.105 124.019 119.950 -0.061 0.000 2.608 176 F HA 0.438 4.964 4.527 -0.002 0.000 0.380 176 F C 1.533 177.272 175.800 -0.102 0.000 1.083 176 F CA 1.556 59.523 58.000 -0.055 0.000 1.266 176 F CB 0.225 39.239 39.000 0.023 0.000 1.076 176 F HN 0.568 nan 8.300 nan 0.000 0.574 177 G N 3.526 111.679 108.800 -1.078 0.000 2.253 177 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.251 177 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.251 177 G C 0.967 175.764 174.900 -0.172 0.000 0.998 177 G CA 0.277 44.969 45.100 -0.680 0.000 0.621 177 G HN 1.459 nan 8.290 nan 0.000 0.524 178 G N -0.085 108.496 108.800 -0.365 0.000 3.192 178 G HA2 0.632 4.591 3.960 -0.002 0.000 0.239 178 G HA3 0.632 4.591 3.960 -0.002 0.000 0.239 178 G C 0.412 175.105 174.900 -0.345 0.000 1.084 178 G CA 1.038 45.709 45.100 -0.715 0.000 0.784 178 G HN 1.391 nan 8.290 nan 0.000 0.540 179 M N -2.411 116.887 119.600 -0.503 0.000 2.833 179 M HA 0.490 4.969 4.480 -0.002 0.000 0.270 179 M C -1.631 173.792 176.300 -1.461 0.000 1.209 179 M CA -0.990 53.895 55.300 -0.692 0.000 0.826 179 M CB 1.570 33.953 32.600 -0.362 0.000 1.657 179 M HN -0.204 nan 8.290 nan 0.000 0.492 180 K N 1.641 121.220 120.400 -1.368 0.000 2.336 180 K HA 0.363 4.682 4.320 -0.002 0.000 0.290 180 K C -1.221 174.986 176.600 -0.655 0.000 1.067 180 K CA 0.583 55.984 56.287 -1.477 0.000 0.962 180 K CB 0.335 32.353 32.500 -0.804 0.000 1.008 180 K HN 0.736 nan 8.250 nan 0.000 0.467 181 T N 3.836 117.977 114.554 -0.687 0.000 3.159 181 T HA 0.345 4.693 4.350 -0.002 0.000 0.343 181 T C -2.051 172.340 174.700 -0.516 0.000 1.364 181 T CA -0.778 61.147 62.100 -0.292 0.000 1.102 181 T CB 0.547 69.437 68.868 0.037 0.000 1.263 181 T HN 0.781 nan 8.240 nan 0.000 0.477 182 H N 2.792 121.860 119.070 -0.004 0.000 3.046 182 H HA 0.386 4.941 4.556 -0.001 0.000 0.361 182 H C -2.197 172.767 175.328 -0.606 0.000 1.235 182 H CA -1.417 54.504 56.048 -0.212 0.000 1.146 182 H CB 1.626 31.368 29.762 -0.033 0.000 1.859 182 H HN 0.243 nan 8.280 nan 0.000 0.548 183 P HA -0.265 nan 4.420 nan 0.000 0.216 183 P C 1.254 178.418 177.300 -0.227 0.000 1.157 183 P CA 2.227 64.924 63.100 -0.671 0.000 0.880 183 P CB 0.341 31.757 31.700 -0.472 0.000 0.791 184 E N -0.437 119.681 120.200 -0.137 0.000 2.085 184 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 184 E C 1.322 177.898 176.600 -0.040 0.000 0.994 184 E CA 1.536 57.897 56.400 -0.065 0.000 0.801 184 E CB -1.106 28.563 29.700 -0.051 0.000 0.743 184 E HN 0.173 nan 8.360 nan 0.000 0.453 185 D N 0.784 121.172 120.400 -0.020 0.000 2.149 185 D HA -0.139 4.500 4.640 -0.002 0.000 0.198 185 D C 1.912 178.200 176.300 -0.020 0.000 0.990 185 D CA 1.743 55.744 54.000 0.001 0.000 0.839 185 D CB -0.317 40.508 40.800 0.043 0.000 0.948 185 D HN 0.557 nan 8.370 nan 0.000 0.460 186 C N -0.873 118.410 119.300 -0.029 0.000 2.884 186 C HA 0.438 4.897 4.460 -0.002 0.000 0.287 186 C C 0.419 175.400 174.990 -0.014 0.000 1.310 186 C CA -0.992 58.012 59.018 -0.025 0.000 1.725 186 C CB -0.985 26.739 27.740 -0.026 0.000 2.060 186 C HN 0.128 nan 8.230 nan 0.000 0.618 187 K N 0.589 120.977 120.400 -0.020 0.000 3.148 187 K HA -0.169 4.150 4.320 -0.002 0.000 0.267 187 K C 0.343 176.941 176.600 -0.003 0.000 0.996 187 K CA 0.526 56.803 56.287 -0.017 0.000 0.737 187 K CB -1.804 30.685 32.500 -0.018 0.000 1.308 187 K HN 0.860 nan 8.250 nan 0.000 0.470 188 A N 0.680 123.505 122.820 0.009 0.000 2.371 188 A HA 0.171 4.490 4.320 -0.002 0.000 0.257 188 A C 0.928 178.534 177.584 0.037 0.000 1.089 188 A CA -0.333 51.732 52.037 0.047 0.000 0.794 188 A CB 0.388 19.473 19.000 0.142 0.000 1.029 188 A HN 0.311 nan 8.150 nan 0.000 0.488 189 D N 0.706 121.140 120.400 0.057 0.000 2.338 189 D HA 0.151 4.790 4.640 -0.002 0.000 0.224 189 D C 0.058 176.366 176.300 0.013 0.000 0.967 189 D CA 1.224 55.267 54.000 0.072 0.000 0.896 189 D CB 0.296 41.217 40.800 0.202 0.000 1.028 189 D HN 0.518 nan 8.370 nan 0.000 0.493 190 I N 0.688 121.263 120.570 0.009 0.000 2.447 190 I HA 0.198 4.367 4.170 -0.002 0.000 0.287 190 I C -1.324 174.808 176.117 0.024 0.000 1.023 190 I CA -0.885 60.398 61.300 -0.029 0.000 1.083 190 I CB 2.152 40.109 38.000 -0.072 0.000 1.245 190 I HN -0.152 nan 8.210 nan 0.000 0.434 191 Y N 7.067 127.297 120.300 -0.117 0.000 2.338 191 Y HA 0.559 5.108 4.550 -0.001 0.000 0.328 191 Y C -1.020 174.797 175.900 -0.138 0.000 0.965 191 Y CA -0.667 57.359 58.100 -0.122 0.000 1.208 191 Y CB 1.273 39.660 38.460 -0.122 0.000 1.132 191 Y HN 0.233 nan 8.280 nan 0.000 0.469 192 V N 6.415 126.152 119.914 -0.295 0.000 2.394 192 V HA 0.559 4.678 4.120 -0.002 0.000 0.282 192 V C 0.070 175.976 176.094 -0.314 0.000 1.031 192 V CA -0.171 61.995 62.300 -0.223 0.000 0.881 192 V CB 1.177 32.912 31.823 -0.146 0.000 0.982 192 V HN 0.902 nan 8.190 nan 0.000 0.451 193 T N 2.688 117.114 114.554 -0.213 0.000 2.618 193 T HA 0.896 5.245 4.350 -0.002 0.000 0.293 193 T C -0.409 174.223 174.700 -0.113 0.000 1.093 193 T CA 0.116 62.111 62.100 -0.175 0.000 1.061 193 T CB 1.989 70.760 68.868 -0.162 0.000 1.498 193 T HN 1.115 nan 8.240 nan 0.000 0.494 194 G N 0.415 109.177 108.800 -0.063 0.000 2.523 194 G HA2 0.555 4.513 3.960 -0.002 0.000 0.291 194 G HA3 0.555 4.513 3.960 -0.002 0.000 0.291 194 G C -2.759 172.141 174.900 0.001 0.000 1.450 194 G CA -0.748 44.324 45.100 -0.048 0.000 0.790 194 G HN 0.468 nan 8.290 nan 0.000 0.496 195 P HA 0.085 nan 4.420 nan 0.000 0.255 195 P C 0.508 177.824 177.300 0.027 0.000 1.248 195 P CA 0.110 63.228 63.100 0.031 0.000 0.807 195 P CB 0.188 31.905 31.700 0.028 0.000 1.150 196 N N -0.409 118.295 118.700 0.006 0.000 2.322 196 N HA 0.022 4.760 4.740 -0.002 0.000 0.194 196 N C 0.777 176.282 175.510 -0.009 0.000 1.126 196 N CA 0.097 53.145 53.050 -0.003 0.000 0.845 196 N CB 0.191 38.673 38.487 -0.009 0.000 0.976 196 N HN 0.075 nan 8.380 nan 0.000 0.475 197 K N 0.546 120.947 120.400 0.001 0.000 4.399 197 K HA 0.263 4.582 4.320 -0.002 0.000 0.226 197 K C 1.722 178.346 176.600 0.041 0.000 1.205 197 K CA 0.115 56.405 56.287 0.005 0.000 1.822 197 K CB -0.795 31.702 32.500 -0.007 0.000 2.605 197 K HN 0.018 nan 8.250 nan 0.000 0.531 198 C N 2.282 121.624 119.300 0.069 0.000 2.419 198 C HA 0.057 4.515 4.460 -0.002 0.000 0.281 198 C C 2.660 177.746 174.990 0.160 0.000 1.336 198 C CA 0.515 59.622 59.018 0.149 0.000 1.770 198 C CB -1.045 26.701 27.740 0.010 0.000 1.929 198 C HN 0.316 nan 8.230 nan 0.000 0.509 199 L N 0.703 121.982 121.223 0.093 0.000 2.478 199 L HA 0.151 4.490 4.340 -0.002 0.000 0.223 199 L C 1.858 178.873 176.870 0.242 0.000 1.140 199 L CA 1.020 55.946 54.840 0.143 0.000 0.842 199 L CB -0.740 41.352 42.059 0.055 0.000 0.953 199 L HN 0.507 nan 8.230 nan 0.000 0.452 200 G N 0.499 109.347 108.800 0.080 0.000 2.212 200 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.255 200 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.255 200 G C 0.076 175.010 174.900 0.056 0.000 1.062 200 G CA 0.148 45.200 45.100 -0.080 0.000 0.815 200 G HN 0.531 nan 8.290 nan 0.000 0.497 201 A N -0.207 122.648 122.820 0.060 0.000 2.386 201 A HA 1.023 5.342 4.320 -0.002 0.000 0.308 201 A C -2.061 175.536 177.584 0.021 0.000 1.128 201 A CA -1.415 50.657 52.037 0.058 0.000 0.789 201 A CB 2.082 21.123 19.000 0.069 0.000 1.325 201 A HN 0.185 nan 8.150 nan 0.000 0.437 202 P HA 0.392 nan 4.420 nan 0.000 0.274 202 P C -2.768 174.536 177.300 0.007 0.000 1.256 202 P CA -1.456 61.649 63.100 0.008 0.000 0.795 202 P CB -0.661 31.046 31.700 0.013 0.000 1.038 203 P HA 0.278 nan 4.420 nan 0.000 0.271 203 P C 0.677 177.982 177.300 0.008 0.000 1.216 203 P CA 0.567 63.669 63.100 0.004 0.000 0.771 203 P CB 0.190 31.894 31.700 0.007 0.000 0.864 204 G N 1.408 110.208 108.800 0.001 0.000 3.827 204 G HA2 0.009 3.968 3.960 -0.002 0.000 0.218 204 G HA3 0.009 3.968 3.960 -0.002 0.000 0.218 204 G C -0.523 174.362 174.900 -0.025 0.000 0.892 204 G CA -0.265 44.839 45.100 0.006 0.000 0.857 204 G HN 0.394 nan 8.290 nan 0.000 0.508 205 L N 1.383 122.570 121.223 -0.060 0.000 2.354 205 L HA 0.760 5.099 4.340 -0.002 0.000 0.264 205 L C -0.525 176.268 176.870 -0.129 0.000 1.008 205 L CA -0.863 53.892 54.840 -0.140 0.000 0.819 205 L CB 2.519 44.479 42.059 -0.164 0.000 1.339 205 L HN -0.010 nan 8.230 nan 0.000 0.420 206 T N 2.042 116.490 114.554 -0.177 0.000 2.829 206 T HA 0.625 4.974 4.350 -0.002 0.000 0.280 206 T C -0.446 174.162 174.700 -0.153 0.000 0.999 206 T CA -0.474 61.541 62.100 -0.142 0.000 0.983 206 T CB 1.501 70.291 68.868 -0.131 0.000 0.968 206 T HN 0.368 nan 8.240 nan 0.000 0.446 207 M N 3.496 123.019 119.600 -0.127 0.000 2.125 207 M HA 0.494 4.973 4.480 -0.002 0.000 0.321 207 M C -0.637 175.599 176.300 -0.107 0.000 0.983 207 M CA -0.303 54.924 55.300 -0.123 0.000 0.934 207 M CB 1.672 34.185 32.600 -0.145 0.000 1.542 207 M HN 0.383 nan 8.290 nan 0.000 0.424 208 M N 2.556 122.112 119.600 -0.073 0.000 2.190 208 M HA 0.598 5.077 4.480 -0.002 0.000 0.312 208 M C -0.367 175.918 176.300 -0.026 0.000 0.990 208 M CA -0.440 54.829 55.300 -0.051 0.000 0.927 208 M CB 1.443 34.001 32.600 -0.070 0.000 1.571 208 M HN 0.779 nan 8.290 nan 0.000 0.427 209 G N 3.696 112.500 108.800 0.008 0.000 2.390 209 G HA2 0.550 4.509 3.960 -0.002 0.000 0.270 209 G HA3 0.550 4.509 3.960 -0.002 0.000 0.270 209 G C -1.189 173.684 174.900 -0.045 0.000 1.211 209 G CA -0.379 44.712 45.100 -0.016 0.000 0.842 209 G HN 0.581 nan 8.290 nan 0.000 0.519 210 V N 2.217 122.087 119.914 -0.074 0.000 2.482 210 V HA 0.374 4.493 4.120 -0.002 0.000 0.295 210 V C 0.463 176.494 176.094 -0.105 0.000 1.026 210 V CA -0.952 61.209 62.300 -0.232 0.000 0.856 210 V CB 1.335 32.758 31.823 -0.666 0.000 1.001 210 V HN 1.053 nan 8.190 nan 0.000 0.424 211 S N 3.323 118.990 115.700 -0.055 0.000 2.593 211 S HA 0.240 4.708 4.470 -0.002 0.000 0.269 211 S C 0.936 175.629 174.600 0.154 0.000 1.334 211 S CA -0.361 57.871 58.200 0.054 0.000 1.015 211 S CB 1.158 64.390 63.200 0.054 0.000 0.912 211 S HN 0.660 nan 8.310 nan 0.000 0.541 212 E N 1.300 121.627 120.200 0.212 0.000 2.118 212 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 212 E C 2.046 178.795 176.600 0.248 0.000 0.992 212 E CA 1.063 57.632 56.400 0.282 0.000 0.804 212 E CB -0.353 29.452 29.700 0.176 0.000 0.741 212 E HN 0.787 nan 8.360 nan 0.000 0.458 213 R N 0.423 121.032 120.500 0.182 0.000 2.081 213 R HA -0.107 4.232 4.340 -0.002 0.000 0.235 213 R C 2.188 178.670 176.300 0.302 0.000 1.131 213 R CA 1.378 57.607 56.100 0.215 0.000 0.960 213 R CB -0.130 30.256 30.300 0.144 0.000 0.856 213 R HN 0.139 nan 8.270 nan 0.000 0.436 214 A N -0.103 122.852 122.820 0.225 0.000 1.898 214 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 214 A C 1.883 179.476 177.584 0.015 0.000 1.181 214 A CA 1.135 53.216 52.037 0.074 0.000 0.620 214 A CB -0.955 18.009 19.000 -0.060 0.000 0.819 214 A HN 0.579 nan 8.150 nan 0.000 0.442 215 W N -0.217 121.129 121.300 0.076 0.000 2.335 215 W HA -0.175 4.484 4.660 -0.002 0.000 0.311 215 W C 2.804 179.354 176.519 0.052 0.000 1.213 215 W CA 1.490 58.871 57.345 0.060 0.000 1.274 215 W CB -0.115 29.384 29.460 0.065 0.000 1.148 215 W HN 0.403 nan 8.180 nan 0.000 0.498 216 A N 0.054 123.064 122.820 0.316 0.000 1.902 216 A HA -0.240 4.078 4.320 -0.002 0.000 0.217 216 A C 1.912 179.582 177.584 0.145 0.000 1.181 216 A CA 1.978 54.138 52.037 0.205 0.000 0.623 216 A CB -0.850 18.254 19.000 0.173 0.000 0.818 216 A HN 0.307 nan 8.150 nan 0.000 0.443 217 K N -0.875 119.592 120.400 0.111 0.000 2.026 217 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 217 K C 2.127 178.720 176.600 -0.011 0.000 1.048 217 K CA 1.766 58.057 56.287 0.006 0.000 0.929 217 K CB -0.253 32.129 32.500 -0.196 0.000 0.713 217 K HN 0.522 nan 8.250 nan 0.000 0.439 218 M N 0.374 119.975 119.600 0.001 0.000 2.132 218 M HA -0.156 4.323 4.480 -0.002 0.000 0.263 218 M C 1.992 178.338 176.300 0.077 0.000 1.065 218 M CA 1.672 56.977 55.300 0.008 0.000 1.122 218 M CB -0.143 32.450 32.600 -0.011 0.000 1.365 218 M HN 0.038 nan 8.290 nan 0.000 0.411 219 K N 0.333 120.820 120.400 0.146 0.000 2.211 219 K HA -0.026 4.293 4.320 -0.002 0.000 0.203 219 K C 1.769 178.421 176.600 0.085 0.000 1.050 219 K CA 1.217 57.587 56.287 0.139 0.000 0.945 219 K CB -0.134 32.466 32.500 0.166 0.000 0.732 219 K HN 0.274 nan 8.250 nan 0.000 0.451 220 A N 1.216 124.079 122.820 0.072 0.000 2.218 220 A HA -0.011 4.308 4.320 -0.002 0.000 0.209 220 A C 0.559 178.166 177.584 0.039 0.000 1.168 220 A CA 0.012 52.081 52.037 0.053 0.000 0.804 220 A CB -0.172 18.862 19.000 0.056 0.000 0.834 220 A HN 0.143 nan 8.150 nan 0.000 0.482 221 N N 1.017 119.735 118.700 0.030 0.000 2.437 221 N HA 0.220 4.959 4.740 -0.002 0.000 0.243 221 N C -1.817 173.707 175.510 0.024 0.000 1.041 221 N CA -2.285 50.775 53.050 0.017 0.000 0.940 221 N CB 1.282 39.763 38.487 -0.011 0.000 1.133 221 N HN 0.021 nan 8.380 nan 0.000 0.506 222 P HA -0.061 nan 4.420 nan 0.000 0.226 222 P C 0.966 178.284 177.300 0.030 0.000 1.153 222 P CA 0.842 63.960 63.100 0.030 0.000 0.777 222 P CB 0.443 32.161 31.700 0.030 0.000 0.794 223 L N -1.180 120.059 121.223 0.027 0.000 2.509 223 L HA 0.183 4.522 4.340 -0.002 0.000 0.222 223 L C 1.285 178.160 176.870 0.007 0.000 1.123 223 L CA -0.308 54.551 54.840 0.032 0.000 0.856 223 L CB -0.673 41.417 42.059 0.051 0.000 0.985 223 L HN -0.143 nan 8.230 nan 0.000 0.456 224 A N 1.302 124.116 122.820 -0.010 0.000 2.546 224 A HA 0.252 4.571 4.320 -0.002 0.000 0.243 224 A C -2.117 175.464 177.584 -0.003 0.000 1.063 224 A CA -0.934 51.081 52.037 -0.036 0.000 0.757 224 A CB -0.593 18.398 19.000 -0.015 0.000 0.991 224 A HN -0.027 nan 8.150 nan 0.000 0.503 225 P HA 0.163 nan 4.420 nan 0.000 0.262 225 P C -0.347 176.993 177.300 0.066 0.000 1.182 225 P CA 0.649 63.763 63.100 0.024 0.000 0.761 225 P CB 0.363 32.068 31.700 0.009 0.000 0.795 226 R N 2.451 122.994 120.500 0.072 0.000 2.698 226 R HA 0.663 5.002 4.340 -0.002 0.000 0.275 226 R C -0.515 175.834 176.300 0.083 0.000 1.001 226 R CA -0.912 55.240 56.100 0.086 0.000 0.896 226 R CB 1.774 32.113 30.300 0.065 0.000 1.218 226 R HN 0.455 nan 8.270 nan 0.000 0.462 227 A N 1.035 123.912 122.820 0.096 0.000 2.519 227 A HA -0.163 4.156 4.320 -0.002 0.000 0.297 227 A C -0.205 177.438 177.584 0.098 0.000 1.472 227 A CA 1.378 53.471 52.037 0.092 0.000 0.739 227 A CB -1.381 17.654 19.000 0.057 0.000 1.096 227 A HN 0.582 nan 8.150 nan 0.000 0.414 228 S N -1.417 114.370 115.700 0.144 0.000 2.543 228 S HA 0.589 5.058 4.470 -0.002 0.000 0.274 228 S C 0.434 175.141 174.600 0.177 0.000 1.149 228 S CA 0.319 58.586 58.200 0.113 0.000 0.866 228 S CB 1.200 64.450 63.200 0.083 0.000 1.111 228 S HN 1.289 nan 8.310 nan 0.000 0.457 229 M N 3.472 123.117 119.600 0.076 0.000 2.279 229 M HA 0.166 4.645 4.480 -0.002 0.000 0.264 229 M C 0.952 177.332 176.300 0.134 0.000 1.062 229 M CA 1.755 57.107 55.300 0.086 0.000 1.099 229 M CB -0.307 32.252 32.600 -0.069 0.000 1.394 229 M HN 0.744 nan 8.290 nan 0.000 0.426 230 L N -0.974 120.295 121.223 0.076 0.000 2.599 230 L HA 0.093 4.432 4.340 -0.002 0.000 0.230 230 L C 0.935 177.843 176.870 0.064 0.000 1.141 230 L CA -0.330 54.525 54.840 0.025 0.000 0.877 230 L CB -0.721 41.318 42.059 -0.033 0.000 1.009 230 L HN 0.117 nan 8.230 nan 0.000 0.447 231 S N -0.005 115.802 115.700 0.178 0.000 2.474 231 S HA 0.300 4.769 4.470 -0.002 0.000 0.276 231 S C 1.144 175.919 174.600 0.291 0.000 1.227 231 S CA -0.466 57.865 58.200 0.219 0.000 1.050 231 S CB 0.789 64.156 63.200 0.278 0.000 0.939 231 S HN 0.167 nan 8.310 nan 0.000 0.490 232 I N 5.217 125.903 120.570 0.193 0.000 2.494 232 I HA -0.051 4.118 4.170 -0.002 0.000 0.250 232 I C 2.267 178.626 176.117 0.404 0.000 1.112 232 I CA 0.678 62.110 61.300 0.220 0.000 1.438 232 I CB -0.374 37.627 38.000 0.002 0.000 1.111 232 I HN 0.698 nan 8.210 nan 0.000 0.431 233 V N -1.244 118.878 119.914 0.347 0.000 2.407 233 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 233 V C 1.804 178.096 176.094 0.331 0.000 1.055 233 V CA 1.975 64.546 62.300 0.451 0.000 1.049 233 V CB -0.920 31.087 31.823 0.306 0.000 0.662 233 V HN 0.283 nan 8.190 nan 0.000 0.455 234 D N -0.354 120.203 120.400 0.263 0.000 2.221 234 D HA -0.142 4.497 4.640 -0.002 0.000 0.204 234 D C 1.477 177.764 176.300 -0.022 0.000 0.982 234 D CA 1.505 55.562 54.000 0.096 0.000 0.857 234 D CB -0.360 40.485 40.800 0.074 0.000 0.934 234 D HN 0.765 nan 8.370 nan 0.000 0.475 235 W N 1.279 122.691 121.300 0.187 0.000 3.290 235 W HA 0.183 4.842 4.660 -0.002 0.000 0.287 235 W C 1.959 178.626 176.519 0.247 0.000 1.288 235 W CA -0.422 57.042 57.345 0.198 0.000 1.725 235 W CB -0.118 29.483 29.460 0.235 0.000 1.103 235 W HN 0.020 nan 8.180 nan 0.000 0.670 236 E N 1.043 121.448 120.200 0.342 0.000 2.114 236 E HA -0.271 4.078 4.350 -0.002 0.000 0.199 236 E C 0.699 177.382 176.600 0.140 0.000 1.008 236 E CA 1.695 58.161 56.400 0.111 0.000 0.810 236 E CB -0.186 29.332 29.700 -0.303 0.000 0.739 236 E HN 0.399 nan 8.360 nan 0.000 0.456 237 N N -1.166 117.528 118.700 -0.010 0.000 2.187 237 N HA 0.191 4.930 4.740 -0.002 0.000 0.212 237 N C 0.801 176.004 175.510 -0.512 0.000 1.152 237 N CA 0.342 53.238 53.050 -0.256 0.000 0.872 237 N CB 0.939 39.247 38.487 -0.298 0.000 1.025 237 N HN 0.097 nan 8.380 nan 0.000 0.514 238 A N 1.239 123.957 122.820 -0.170 0.000 2.121 238 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 238 A C 1.699 179.261 177.584 -0.037 0.000 1.154 238 A CA 0.510 52.425 52.037 -0.204 0.000 0.679 238 A CB -0.802 18.225 19.000 0.046 0.000 0.795 238 A HN 0.679 nan 8.150 nan 0.000 0.458 239 W N -0.348 121.098 121.300 0.244 0.000 2.392 239 W HA 0.034 4.693 4.660 -0.002 0.000 0.279 239 W C 0.688 177.313 176.519 0.176 0.000 1.225 239 W CA 0.668 58.208 57.345 0.325 0.000 1.233 239 W CB -1.149 28.440 29.460 0.215 0.000 1.122 239 W HN 0.357 nan 8.180 nan 0.000 0.561 240 S N 2.445 117.614 115.700 -0.886 0.000 2.528 240 S HA 0.150 4.619 4.470 -0.002 0.000 0.277 240 S C 1.562 175.926 174.600 -0.394 0.000 1.297 240 S CA -0.397 57.273 58.200 -0.884 0.000 1.052 240 S CB 1.021 63.366 63.200 -1.426 0.000 0.917 240 S HN 0.345 nan 8.310 nan 0.000 0.492 241 R N 2.901 123.304 120.500 -0.160 0.000 2.249 241 R HA -0.053 4.286 4.340 -0.002 0.000 0.230 241 R C -0.139 176.070 176.300 -0.151 0.000 1.121 241 R CA 1.527 57.572 56.100 -0.093 0.000 0.997 241 R CB -0.316 29.984 30.300 0.001 0.000 0.867 241 R HN 0.498 nan 8.270 nan 0.000 0.465 242 D N 0.139 120.404 120.400 -0.225 0.000 2.340 242 D HA 0.135 4.774 4.640 -0.002 0.000 0.217 242 D C -0.249 175.878 176.300 -0.287 0.000 1.081 242 D CA 0.379 54.251 54.000 -0.214 0.000 0.842 242 D CB 0.471 41.164 40.800 -0.178 0.000 0.934 242 D HN 0.095 nan 8.370 nan 0.000 0.511 243 K N 1.284 121.453 120.400 -0.386 0.000 2.328 243 K HA 0.430 4.749 4.320 -0.002 0.000 0.246 243 K C -2.486 173.812 176.600 -0.503 0.000 0.955 243 K CA -1.747 54.278 56.287 -0.436 0.000 0.817 243 K CB 2.482 34.670 32.500 -0.519 0.000 1.208 243 K HN -0.116 nan 8.250 nan 0.000 0.432 244 P HA 0.287 nan 4.420 nan 0.000 0.276 244 P C -0.716 176.243 177.300 -0.569 0.000 1.261 244 P CA -0.332 62.555 63.100 -0.355 0.000 0.800 244 P CB 0.392 31.934 31.700 -0.264 0.000 1.066 245 F N -0.261 119.589 119.950 -0.166 0.000 2.408 245 F HA 0.317 4.843 4.527 -0.002 0.000 0.344 245 F C -1.011 174.427 175.800 -0.603 0.000 1.112 245 F CA -1.918 55.741 58.000 -0.568 0.000 1.096 245 F CB 0.107 38.786 39.000 -0.536 0.000 1.129 245 F HN 0.232 nan 8.300 nan 0.000 0.486 246 P HA -0.160 nan 4.420 nan 0.000 0.216 246 P C -0.529 176.732 177.300 -0.065 0.000 1.153 246 P CA 1.660 64.448 63.100 -0.520 0.000 0.858 246 P CB 0.033 31.227 31.700 -0.843 0.000 0.789 247 F N -5.740 114.190 119.950 -0.033 0.000 2.692 247 F HA 0.560 5.087 4.527 -0.001 0.000 0.320 247 F C -0.585 175.239 175.800 0.040 0.000 1.123 247 F CA -1.403 56.640 58.000 0.073 0.000 0.961 247 F CB 0.105 39.190 39.000 0.142 0.000 1.383 247 F HN -0.566 nan 8.300 nan 0.000 0.483 248 T N 3.669 118.356 114.554 0.221 0.000 2.817 248 T HA 0.242 4.591 4.350 -0.002 0.000 0.295 248 T C -2.313 172.269 174.700 -0.197 0.000 0.958 248 T CA -0.571 61.479 62.100 -0.084 0.000 1.157 248 T CB -0.065 68.777 68.868 -0.042 0.000 0.898 248 T HN 0.372 nan 8.240 nan 0.000 0.536 249 P HA 0.156 nan 4.420 nan 0.000 0.272 249 P C -0.499 176.664 177.300 -0.228 0.000 1.230 249 P CA -0.553 62.093 63.100 -0.756 0.000 0.788 249 P CB 0.536 31.720 31.700 -0.861 0.000 0.949 250 S N 1.157 116.934 115.700 0.129 0.000 3.517 250 S HA 0.057 4.526 4.470 -0.002 0.000 0.284 250 S C 1.747 176.436 174.600 0.149 0.000 1.260 250 S CA -0.528 57.774 58.200 0.170 0.000 0.975 250 S CB -0.895 62.451 63.200 0.244 0.000 1.540 250 S HN 0.204 nan 8.310 nan 0.000 0.506 251 V N 2.890 122.810 119.914 0.010 0.000 2.282 251 V HA -0.208 3.911 4.120 -0.002 0.000 0.249 251 V C 2.327 178.501 176.094 0.133 0.000 1.057 251 V CA 2.167 64.473 62.300 0.010 0.000 1.032 251 V CB -0.727 30.924 31.823 -0.286 0.000 0.645 251 V HN 0.710 nan 8.190 nan 0.000 0.447 252 S N -0.835 114.910 115.700 0.076 0.000 2.383 252 S HA -0.145 4.324 4.470 -0.002 0.000 0.227 252 S C 1.937 176.596 174.600 0.098 0.000 1.026 252 S CA 1.010 59.260 58.200 0.084 0.000 0.981 252 S CB -0.274 62.958 63.200 0.053 0.000 0.818 252 S HN 0.607 nan 8.310 nan 0.000 0.472 253 E N 1.288 121.548 120.200 0.100 0.000 2.110 253 E HA -0.068 4.281 4.350 -0.002 0.000 0.193 253 E C 2.006 178.663 176.600 0.095 0.000 0.988 253 E CA 0.630 57.081 56.400 0.086 0.000 0.804 253 E CB -0.330 29.416 29.700 0.076 0.000 0.745 253 E HN 0.398 nan 8.360 nan 0.000 0.458 254 I N 1.553 122.217 120.570 0.156 0.000 2.226 254 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 254 I C 1.775 177.962 176.117 0.118 0.000 1.100 254 I CA 1.097 62.490 61.300 0.155 0.000 1.374 254 I CB -1.080 37.114 38.000 0.324 0.000 1.057 254 I HN 0.145 nan 8.210 nan 0.000 0.413 255 N N 0.541 119.332 118.700 0.153 0.000 2.104 255 N HA -0.147 4.592 4.740 -0.002 0.000 0.190 255 N C 2.003 177.563 175.510 0.083 0.000 1.024 255 N CA 1.326 54.448 53.050 0.119 0.000 0.853 255 N CB -0.357 38.207 38.487 0.128 0.000 1.008 255 N HN 0.405 nan 8.380 nan 0.000 0.424 256 G N 1.078 109.925 108.800 0.079 0.000 2.418 256 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.217 256 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.217 256 G C 1.439 176.378 174.900 0.064 0.000 1.158 256 G CA 0.407 45.549 45.100 0.070 0.000 0.771 256 G HN 0.160 nan 8.290 nan 0.000 0.545 257 L N 1.017 122.269 121.223 0.049 0.000 2.056 257 L HA 0.022 4.360 4.340 -0.002 0.000 0.207 257 L C 2.208 179.096 176.870 0.030 0.000 1.078 257 L CA 2.439 57.297 54.840 0.031 0.000 0.749 257 L CB -0.679 41.376 42.059 -0.007 0.000 0.901 257 L HN 0.246 nan 8.230 nan 0.000 0.433 258 D N -0.958 119.456 120.400 0.024 0.000 2.116 258 D HA -0.208 4.431 4.640 -0.002 0.000 0.193 258 D C 2.077 178.399 176.300 0.037 0.000 0.998 258 D CA 1.903 55.915 54.000 0.021 0.000 0.836 258 D CB -0.070 40.743 40.800 0.022 0.000 0.951 258 D HN 0.220 nan 8.370 nan 0.000 0.449 259 V N 0.634 120.576 119.914 0.046 0.000 2.307 259 V HA -0.176 3.943 4.120 -0.002 0.000 0.245 259 V C 2.596 178.719 176.094 0.048 0.000 1.045 259 V CA 1.721 64.047 62.300 0.044 0.000 1.024 259 V CB -1.003 30.851 31.823 0.052 0.000 0.651 259 V HN 0.345 nan 8.190 nan 0.000 0.449 260 A N -0.050 122.815 122.820 0.076 0.000 1.908 260 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 260 A C 2.226 179.872 177.584 0.104 0.000 1.181 260 A CA 2.031 54.132 52.037 0.106 0.000 0.627 260 A CB -0.588 18.489 19.000 0.130 0.000 0.818 260 A HN 0.512 nan 8.150 nan 0.000 0.445 261 L N -0.739 120.541 121.223 0.096 0.000 2.056 261 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 261 L C 2.189 179.137 176.870 0.130 0.000 1.078 261 L CA 1.367 56.288 54.840 0.136 0.000 0.749 261 L CB -0.718 41.403 42.059 0.103 0.000 0.901 261 L HN 0.278 nan 8.230 nan 0.000 0.433 262 D N 0.306 120.747 120.400 0.068 0.000 2.116 262 D HA -0.189 4.450 4.640 -0.002 0.000 0.193 262 D C 2.382 178.689 176.300 0.011 0.000 0.998 262 D CA 1.288 55.308 54.000 0.034 0.000 0.836 262 D CB -0.237 40.571 40.800 0.014 0.000 0.951 262 D HN 0.240 nan 8.370 nan 0.000 0.449 263 L N -0.540 120.677 121.223 -0.010 0.000 2.017 263 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 263 L C 2.475 179.325 176.870 -0.034 0.000 1.073 263 L CA 1.163 55.946 54.840 -0.095 0.000 0.745 263 L CB -0.542 41.354 42.059 -0.271 0.000 0.894 263 L HN 0.113 nan 8.230 nan 0.000 0.432 264 Y N 0.619 120.870 120.300 -0.082 0.000 2.114 264 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 264 Y C 2.458 178.319 175.900 -0.064 0.000 1.143 264 Y CA 1.511 59.581 58.100 -0.049 0.000 1.135 264 Y CB -0.026 38.446 38.460 0.020 0.000 0.980 264 Y HN -0.018 nan 8.280 nan 0.000 0.499 265 L N 0.255 121.473 121.223 -0.008 0.000 2.083 265 L HA -0.249 4.090 4.340 -0.002 0.000 0.209 265 L C 2.032 178.816 176.870 -0.143 0.000 1.083 265 L CA 1.223 55.996 54.840 -0.110 0.000 0.752 265 L CB -0.617 41.447 42.059 0.008 0.000 0.899 265 L HN 0.307 nan 8.230 nan 0.000 0.433 266 N N -0.126 118.516 118.700 -0.097 0.000 2.171 266 N HA -0.199 4.540 4.740 -0.002 0.000 0.184 266 N C 1.766 177.201 175.510 -0.125 0.000 1.021 266 N CA 1.095 54.087 53.050 -0.095 0.000 0.854 266 N CB -0.086 38.361 38.487 -0.067 0.000 0.994 266 N HN 0.395 nan 8.380 nan 0.000 0.426 267 E N 0.219 120.330 120.200 -0.149 0.000 2.150 267 E HA 0.003 4.352 4.350 -0.002 0.000 0.193 267 E C -0.151 176.324 176.600 -0.209 0.000 0.985 267 E CA 0.662 56.970 56.400 -0.153 0.000 0.814 267 E CB 0.086 29.707 29.700 -0.132 0.000 0.752 267 E HN 0.284 nan 8.360 nan 0.000 0.466 268 G N 0.696 109.310 108.800 -0.309 0.000 3.445 268 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.686 268 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.686 268 G C -2.111 172.420 174.900 -0.613 0.000 1.113 268 G CA -0.320 44.546 45.100 -0.389 0.000 0.974 268 G HN 0.022 nan 8.290 nan 0.000 0.492 269 P HA -0.125 nan 4.420 nan 0.000 0.216 269 P C 1.723 178.021 177.300 -1.671 0.000 1.157 269 P CA 1.827 64.111 63.100 -1.360 0.000 0.880 269 P CB 0.222 31.251 31.700 -1.119 0.000 0.791 270 E N -0.586 118.842 120.200 -1.288 0.000 2.085 270 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 270 E C 2.127 178.476 176.600 -0.418 0.000 0.994 270 E CA 1.652 57.538 56.400 -0.857 0.000 0.801 270 E CB -1.081 28.384 29.700 -0.391 0.000 0.743 270 E HN 0.176 nan 8.360 nan 0.000 0.453 271 A N 0.363 122.971 122.820 -0.353 0.000 1.930 271 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 271 A C 2.460 179.985 177.584 -0.099 0.000 1.175 271 A CA 1.304 53.238 52.037 -0.172 0.000 0.627 271 A CB -0.640 18.269 19.000 -0.151 0.000 0.815 271 A HN 0.148 nan 8.150 nan 0.000 0.443 272 V N -1.178 118.626 119.914 -0.185 0.000 2.295 272 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 272 V C 2.467 178.737 176.094 0.293 0.000 1.049 272 V CA 1.785 64.120 62.300 0.058 0.000 1.024 272 V CB -1.096 30.762 31.823 0.057 0.000 0.648 272 V HN 0.788 nan 8.190 nan 0.000 0.447 273 W N 0.351 121.708 121.300 0.096 0.000 2.338 273 W HA -0.123 4.536 4.660 -0.002 0.000 0.304 273 W C 2.761 179.340 176.519 0.100 0.000 1.212 273 W CA 1.294 58.672 57.345 0.056 0.000 1.264 273 W CB -1.696 27.765 29.460 0.002 0.000 1.142 273 W HN 0.325 nan 8.180 nan 0.000 0.512 274 A N 1.583 124.560 122.820 0.262 0.000 1.908 274 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 274 A C 2.177 179.846 177.584 0.142 0.000 1.181 274 A CA 2.484 54.620 52.037 0.165 0.000 0.627 274 A CB -0.892 18.160 19.000 0.086 0.000 0.818 274 A HN 0.449 nan 8.150 nan 0.000 0.445 275 R N -1.647 118.942 120.500 0.149 0.000 2.115 275 R HA -0.068 4.270 4.340 -0.002 0.000 0.226 275 R C 1.879 178.234 176.300 0.091 0.000 1.100 275 R CA 1.510 57.666 56.100 0.095 0.000 0.980 275 R CB -0.787 29.550 30.300 0.063 0.000 0.875 275 R HN 0.543 nan 8.270 nan 0.000 0.445 276 H N 1.615 120.751 119.070 0.109 0.000 2.267 276 H HA 0.000 4.555 4.556 -0.002 0.000 0.297 276 H C 2.369 177.721 175.328 0.040 0.000 1.080 276 H CA 2.477 58.586 56.048 0.103 0.000 1.278 276 H CB -0.292 29.552 29.762 0.137 0.000 1.365 276 H HN 0.419 nan 8.280 nan 0.000 0.489 277 A N 0.410 123.341 122.820 0.185 0.000 1.908 277 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 277 A C 2.314 179.909 177.584 0.019 0.000 1.181 277 A CA 1.722 53.808 52.037 0.081 0.000 0.627 277 A CB -0.780 18.270 19.000 0.083 0.000 0.818 277 A HN 0.344 nan 8.150 nan 0.000 0.445 278 L N -0.420 120.817 121.223 0.023 0.000 2.056 278 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 278 L C 2.482 179.311 176.870 -0.068 0.000 1.078 278 L CA 2.723 57.556 54.840 -0.013 0.000 0.749 278 L CB -1.034 41.026 42.059 0.002 0.000 0.901 278 L HN 0.368 nan 8.230 nan 0.000 0.433 279 T N -0.017 114.479 114.554 -0.096 0.000 2.684 279 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 279 T C 1.898 176.343 174.700 -0.425 0.000 1.036 279 T CA 1.512 63.489 62.100 -0.205 0.000 1.148 279 T CB -0.586 68.175 68.868 -0.179 0.000 0.863 279 T HN 0.523 nan 8.240 nan 0.000 0.436 280 A N 1.402 123.963 122.820 -0.431 0.000 1.902 280 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 280 A C 2.236 179.723 177.584 -0.161 0.000 1.181 280 A CA 1.891 53.689 52.037 -0.398 0.000 0.623 280 A CB -0.538 18.414 19.000 -0.081 0.000 0.818 280 A HN 0.476 nan 8.150 nan 0.000 0.443 281 K N -0.317 120.024 120.400 -0.098 0.000 2.026 281 K HA -0.116 4.203 4.320 -0.002 0.000 0.208 281 K C 2.176 178.746 176.600 -0.051 0.000 1.048 281 K CA 1.271 57.528 56.287 -0.049 0.000 0.929 281 K CB -0.335 32.147 32.500 -0.029 0.000 0.713 281 K HN 0.368 nan 8.250 nan 0.000 0.439 282 A N 1.019 123.797 122.820 -0.069 0.000 1.902 282 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 282 A C 2.081 179.638 177.584 -0.045 0.000 1.181 282 A CA 1.780 53.786 52.037 -0.052 0.000 0.623 282 A CB -0.527 18.440 19.000 -0.056 0.000 0.818 282 A HN 0.453 nan 8.150 nan 0.000 0.443 283 M N -0.046 119.508 119.600 -0.075 0.000 2.065 283 M HA -0.160 4.319 4.480 -0.002 0.000 0.259 283 M C 2.126 178.430 176.300 0.006 0.000 1.069 283 M CA 1.804 57.092 55.300 -0.020 0.000 1.110 283 M CB -0.403 32.198 32.600 0.002 0.000 1.328 283 M HN 0.394 nan 8.290 nan 0.000 0.405 284 R N -0.520 119.982 120.500 0.003 0.000 2.081 284 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 284 R C 2.233 178.538 176.300 0.008 0.000 1.131 284 R CA 1.484 57.594 56.100 0.017 0.000 0.960 284 R CB -0.897 29.414 30.300 0.018 0.000 0.856 284 R HN 0.533 nan 8.270 nan 0.000 0.436 285 A N 0.877 123.696 122.820 -0.002 0.000 1.908 285 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 285 A C 2.402 179.986 177.584 -0.000 0.000 1.181 285 A CA 1.862 53.898 52.037 -0.002 0.000 0.627 285 A CB -1.131 17.864 19.000 -0.007 0.000 0.818 285 A HN 0.482 nan 8.150 nan 0.000 0.445 286 G N -0.661 108.138 108.800 -0.001 0.000 2.418 286 G HA2 -0.092 3.866 3.960 -0.002 0.000 0.217 286 G HA3 -0.092 3.866 3.960 -0.002 0.000 0.217 286 G C 1.530 176.432 174.900 0.004 0.000 1.158 286 G CA 1.169 46.270 45.100 0.001 0.000 0.771 286 G HN 0.305 nan 8.290 nan 0.000 0.545 287 V N 1.040 120.958 119.914 0.007 0.000 2.255 287 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 287 V C 3.200 179.301 176.094 0.011 0.000 1.051 287 V CA 2.508 64.812 62.300 0.007 0.000 1.018 287 V CB -0.963 30.867 31.823 0.012 0.000 0.641 287 V HN 0.407 nan 8.190 nan 0.000 0.445 288 T N 0.276 114.837 114.554 0.012 0.000 2.708 288 T HA -0.150 4.199 4.350 -0.002 0.000 0.266 288 T C 2.027 176.732 174.700 0.008 0.000 1.037 288 T CA 1.587 63.693 62.100 0.011 0.000 1.146 288 T CB -0.490 68.383 68.868 0.009 0.000 0.865 288 T HN 0.569 nan 8.240 nan 0.000 0.435 289 A N 2.245 125.068 122.820 0.006 0.000 1.972 289 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 289 A C 2.297 179.884 177.584 0.005 0.000 1.169 289 A CA 1.854 53.894 52.037 0.004 0.000 0.635 289 A CB -0.781 18.221 19.000 0.002 0.000 0.810 289 A HN 0.728 nan 8.150 nan 0.000 0.446 290 M N -3.112 116.492 119.600 0.006 0.000 2.595 290 M HA 0.393 4.872 4.480 -0.002 0.000 0.248 290 M C 1.113 177.419 176.300 0.011 0.000 1.119 290 M CA 1.222 56.527 55.300 0.008 0.000 1.079 290 M CB 0.212 32.816 32.600 0.007 0.000 1.472 290 M HN 0.656 nan 8.290 nan 0.000 0.501 291 G N 1.347 110.154 108.800 0.011 0.000 2.154 291 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.186 291 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.186 291 G C -0.248 174.662 174.900 0.017 0.000 1.000 291 G CA -0.224 44.884 45.100 0.013 0.000 0.664 291 G HN 0.429 nan 8.290 nan 0.000 0.513 292 L N 0.511 121.745 121.223 0.018 0.000 2.376 292 L HA 0.804 5.142 4.340 -0.002 0.000 0.267 292 L C 0.444 177.331 176.870 0.028 0.000 1.035 292 L CA -0.945 53.910 54.840 0.024 0.000 0.800 292 L CB 1.804 43.874 42.059 0.020 0.000 1.290 292 L HN 0.104 nan 8.230 nan 0.000 0.462 293 S N -0.159 115.566 115.700 0.043 0.000 2.502 293 S HA 0.416 4.885 4.470 -0.002 0.000 0.304 293 S C -0.498 174.150 174.600 0.079 0.000 1.097 293 S CA -0.607 57.622 58.200 0.049 0.000 1.045 293 S CB 1.947 65.174 63.200 0.045 0.000 1.019 293 S HN 0.218 nan 8.310 nan 0.000 0.481 294 V N 4.779 124.736 119.914 0.072 0.000 2.655 294 V HA 0.002 4.121 4.120 -0.002 0.000 0.300 294 V C 1.283 177.472 176.094 0.159 0.000 1.044 294 V CA 0.028 62.394 62.300 0.110 0.000 1.095 294 V CB 0.462 32.332 31.823 0.078 0.000 0.952 294 V HN 1.059 nan 8.190 nan 0.000 0.485 295 W N 4.273 125.579 121.300 0.010 0.000 2.335 295 W HA -0.093 4.566 4.660 -0.002 0.000 0.311 295 W C 1.325 177.858 176.519 0.024 0.000 1.213 295 W CA 0.939 58.295 57.345 0.019 0.000 1.274 295 W CB 0.043 29.518 29.460 0.025 0.000 1.148 295 W HN 0.674 nan 8.180 nan 0.000 0.498 296 A N 0.987 123.894 122.820 0.145 0.000 2.587 296 A HA 0.232 4.551 4.320 -0.002 0.000 0.235 296 A C 1.331 178.869 177.584 -0.078 0.000 1.044 296 A CA 0.794 52.847 52.037 0.026 0.000 0.754 296 A CB 0.233 19.280 19.000 0.078 0.000 0.968 296 A HN 0.524 nan 8.150 nan 0.000 0.509 297 A N 2.304 125.057 122.820 -0.112 0.000 2.019 297 A HA 0.233 4.552 4.320 -0.002 0.000 0.219 297 A C 1.324 178.873 177.584 -0.058 0.000 1.164 297 A CA 1.780 53.751 52.037 -0.109 0.000 0.644 297 A CB -0.558 18.384 19.000 -0.096 0.000 0.805 297 A HN 2.030 nan 8.150 nan 0.000 0.449 298 S N -2.478 113.204 115.700 -0.031 0.000 2.564 298 S HA 0.436 4.905 4.470 -0.002 0.000 0.274 298 S C -0.066 174.532 174.600 -0.003 0.000 1.124 298 S CA 0.061 58.252 58.200 -0.016 0.000 0.869 298 S CB 1.573 64.766 63.200 -0.012 0.000 1.105 298 S HN 0.158 nan 8.310 nan 0.000 0.472 299 D N 1.837 122.237 120.400 -0.000 0.000 2.178 299 D HA -0.148 4.491 4.640 -0.002 0.000 0.201 299 D C 2.068 178.370 176.300 0.003 0.000 0.980 299 D CA 2.044 56.047 54.000 0.005 0.000 0.842 299 D CB -0.056 40.746 40.800 0.003 0.000 0.948 299 D HN 0.635 nan 8.370 nan 0.000 0.472 300 S N -0.032 115.669 115.700 0.001 0.000 2.419 300 S HA -0.187 4.282 4.470 -0.002 0.000 0.233 300 S C 2.048 176.648 174.600 -0.001 0.000 1.016 300 S CA 1.073 59.273 58.200 0.000 0.000 0.974 300 S CB -0.853 62.348 63.200 0.001 0.000 0.786 300 S HN 0.619 nan 8.310 nan 0.000 0.492 301 I N -1.218 119.354 120.570 0.003 0.000 3.956 301 I HA 0.554 4.723 4.170 -0.002 0.000 0.333 301 I C 0.749 176.868 176.117 0.003 0.000 1.302 301 I CA -0.615 60.689 61.300 0.006 0.000 1.122 301 I CB -0.204 37.807 38.000 0.018 0.000 1.013 301 I HN 0.226 nan 8.210 nan 0.000 0.405 302 A N 1.536 124.359 122.820 0.005 0.000 2.477 302 A HA 0.367 4.686 4.320 -0.002 0.000 0.246 302 A C 0.517 178.071 177.584 -0.050 0.000 1.078 302 A CA 0.086 52.129 52.037 0.009 0.000 0.770 302 A CB 0.264 19.281 19.000 0.028 0.000 1.011 302 A HN 0.446 nan 8.150 nan 0.000 0.494 303 S N 2.648 118.288 115.700 -0.101 0.000 2.564 303 S HA 0.360 4.829 4.470 -0.002 0.000 0.278 303 S C -1.286 173.232 174.600 -0.137 0.000 1.333 303 S CA -1.036 56.998 58.200 -0.276 0.000 1.048 303 S CB 0.530 63.313 63.200 -0.696 0.000 0.900 303 S HN 0.568 nan 8.310 nan 0.000 0.505 304 P HA 0.092 nan 4.420 nan 0.000 0.245 304 P C 0.709 178.070 177.300 0.102 0.000 1.212 304 P CA 0.504 63.599 63.100 -0.008 0.000 0.774 304 P CB -0.193 31.499 31.700 -0.014 0.000 0.999 305 T N -5.577 108.997 114.554 0.033 0.000 3.043 305 T HA 0.218 4.567 4.350 -0.002 0.000 0.272 305 T C 0.273 175.074 174.700 0.167 0.000 0.990 305 T CA 0.021 62.229 62.100 0.179 0.000 0.897 305 T CB -0.069 68.868 68.868 0.116 0.000 1.111 305 T HN -0.126 nan 8.240 nan 0.000 0.529 306 T N 1.621 116.250 114.554 0.126 0.000 3.193 306 T HA 0.459 4.808 4.350 -0.002 0.000 0.332 306 T C -1.290 173.456 174.700 0.076 0.000 1.208 306 T CA -0.551 61.568 62.100 0.031 0.000 1.080 306 T CB 2.043 71.020 68.868 0.181 0.000 1.180 306 T HN 0.066 nan 8.240 nan 0.000 0.469 307 T N 2.686 117.247 114.554 0.012 0.000 2.758 307 T HA 0.683 5.032 4.350 -0.002 0.000 0.285 307 T C -0.021 174.686 174.700 0.012 0.000 0.981 307 T CA -0.531 61.632 62.100 0.104 0.000 0.965 307 T CB 1.083 70.093 68.868 0.236 0.000 0.927 307 T HN 0.788 nan 8.240 nan 0.000 0.448 308 A N 3.418 126.270 122.820 0.053 0.000 2.274 308 A HA 0.701 5.019 4.320 -0.002 0.000 0.309 308 A C -0.296 177.333 177.584 0.075 0.000 1.226 308 A CA -0.590 51.453 52.037 0.011 0.000 0.853 308 A CB 0.560 19.556 19.000 -0.008 0.000 1.146 308 A HN 0.679 nan 8.150 nan 0.000 0.518 309 V N 3.665 123.583 119.914 0.006 0.000 2.409 309 V HA 0.344 4.463 4.120 -0.002 0.000 0.291 309 V C 0.623 176.769 176.094 0.086 0.000 1.020 309 V CA -0.703 61.624 62.300 0.045 0.000 0.848 309 V CB 1.313 33.113 31.823 -0.037 0.000 0.990 309 V HN 1.008 nan 8.190 nan 0.000 0.430 310 R N 2.944 123.575 120.500 0.217 0.000 2.522 310 R HA 0.130 4.469 4.340 -0.002 0.000 0.284 310 R C -0.026 176.361 176.300 0.146 0.000 1.032 310 R CA -0.002 56.279 56.100 0.301 0.000 1.049 310 R CB 0.381 30.882 30.300 0.335 0.000 0.956 310 R HN 0.775 nan 8.270 nan 0.000 0.422 311 T N 8.270 122.893 114.554 0.115 0.000 2.799 311 T HA 0.158 4.507 4.350 -0.002 0.000 0.296 311 T C -2.145 172.603 174.700 0.080 0.000 0.947 311 T CA -0.968 61.173 62.100 0.069 0.000 1.141 311 T CB 0.902 69.795 68.868 0.042 0.000 0.891 311 T HN 0.522 nan 8.240 nan 0.000 0.533 312 P HA 0.125 nan 4.420 nan 0.000 0.269 312 P C -0.224 177.105 177.300 0.048 0.000 1.215 312 P CA -0.495 62.636 63.100 0.053 0.000 0.780 312 P CB 0.419 32.144 31.700 0.042 0.000 0.898 313 D N 0.999 121.424 120.400 0.042 0.000 2.493 313 D HA 0.215 4.854 4.640 -0.002 0.000 0.240 313 D C 1.606 177.924 176.300 0.030 0.000 1.142 313 D CA 1.696 55.718 54.000 0.035 0.000 0.872 313 D CB 0.024 40.841 40.800 0.029 0.000 1.173 313 D HN 0.689 nan 8.370 nan 0.000 0.467 314 G N 1.132 109.949 108.800 0.028 0.000 2.176 314 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.253 314 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.253 314 G C 0.279 175.194 174.900 0.025 0.000 0.979 314 G CA 0.118 45.232 45.100 0.024 0.000 0.641 314 G HN 0.512 nan 8.290 nan 0.000 0.530 315 V N 1.760 121.692 119.914 0.029 0.000 2.407 315 V HA 0.466 4.585 4.120 -0.002 0.000 0.278 315 V C 0.097 176.208 176.094 0.028 0.000 1.037 315 V CA -0.597 61.722 62.300 0.031 0.000 0.900 315 V CB 1.784 33.629 31.823 0.036 0.000 0.983 315 V HN 0.341 nan 8.190 nan 0.000 0.459 316 D N 4.129 124.544 120.400 0.025 0.000 2.352 316 D HA 0.040 4.679 4.640 -0.002 0.000 0.245 316 D C 1.015 177.329 176.300 0.024 0.000 1.224 316 D CA -0.030 53.982 54.000 0.021 0.000 0.879 316 D CB 1.271 42.082 40.800 0.018 0.000 1.057 316 D HN 0.630 nan 8.370 nan 0.000 0.491 317 E N 4.217 124.428 120.200 0.018 0.000 2.106 317 E HA -0.191 4.157 4.350 -0.002 0.000 0.192 317 E C 1.402 178.017 176.600 0.025 0.000 0.984 317 E CA 0.829 57.240 56.400 0.018 0.000 0.806 317 E CB 0.195 29.894 29.700 -0.001 0.000 0.750 317 E HN 0.576 nan 8.360 nan 0.000 0.458 318 K N 0.127 120.537 120.400 0.016 0.000 2.026 318 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 318 K C 2.091 178.706 176.600 0.025 0.000 1.048 318 K CA 1.301 57.598 56.287 0.017 0.000 0.929 318 K CB -0.197 32.307 32.500 0.007 0.000 0.713 318 K HN 0.077 nan 8.250 nan 0.000 0.439 319 A N 1.370 124.203 122.820 0.023 0.000 1.933 319 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 319 A C 2.057 179.664 177.584 0.039 0.000 1.175 319 A CA 1.379 53.431 52.037 0.024 0.000 0.628 319 A CB -0.608 18.404 19.000 0.020 0.000 0.814 319 A HN 0.419 nan 8.150 nan 0.000 0.444 320 L N -0.198 121.056 121.223 0.052 0.000 1.989 320 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 320 L C 2.515 179.452 176.870 0.112 0.000 1.071 320 L CA 2.187 57.077 54.840 0.082 0.000 0.749 320 L CB -0.465 41.642 42.059 0.081 0.000 0.890 320 L HN 0.348 nan 8.230 nan 0.000 0.431 321 R N -1.070 119.496 120.500 0.109 0.000 2.096 321 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 321 R C 2.280 178.610 176.300 0.051 0.000 1.127 321 R CA 1.701 57.875 56.100 0.125 0.000 0.968 321 R CB -0.363 30.002 30.300 0.109 0.000 0.861 321 R HN 0.583 nan 8.270 nan 0.000 0.440 322 Q N -0.067 119.753 119.800 0.033 0.000 2.096 322 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 322 Q C 2.172 178.169 176.000 -0.004 0.000 0.982 322 Q CA 1.709 57.517 55.803 0.008 0.000 0.850 322 Q CB -0.146 28.596 28.738 0.008 0.000 0.901 322 Q HN 0.366 nan 8.270 nan 0.000 0.422 323 A N 1.019 123.846 122.820 0.011 0.000 1.898 323 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 323 A C 2.322 179.882 177.584 -0.039 0.000 1.181 323 A CA 1.377 53.405 52.037 -0.015 0.000 0.620 323 A CB -0.758 18.252 19.000 0.017 0.000 0.819 323 A HN 0.388 nan 8.150 nan 0.000 0.442 324 A N -0.311 122.542 122.820 0.056 0.000 1.908 324 A HA -0.205 4.113 4.320 -0.002 0.000 0.218 324 A C 2.283 179.840 177.584 -0.044 0.000 1.181 324 A CA 1.845 53.949 52.037 0.111 0.000 0.627 324 A CB -0.476 18.612 19.000 0.147 0.000 0.818 324 A HN 0.543 nan 8.150 nan 0.000 0.445 325 R N -0.785 119.658 120.500 -0.094 0.000 2.075 325 R HA 0.020 4.359 4.340 -0.002 0.000 0.226 325 R C 2.335 178.594 176.300 -0.069 0.000 1.114 325 R CA 1.185 57.206 56.100 -0.133 0.000 0.972 325 R CB -0.321 29.910 30.300 -0.114 0.000 0.869 325 R HN 0.439 nan 8.270 nan 0.000 0.437 326 A N 0.838 123.638 122.820 -0.034 0.000 1.930 326 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 326 A C 2.100 179.698 177.584 0.024 0.000 1.175 326 A CA 1.039 53.091 52.037 0.025 0.000 0.627 326 A CB -0.239 18.747 19.000 -0.024 0.000 0.815 326 A HN 0.293 nan 8.150 nan 0.000 0.443 327 R N -2.431 117.937 120.500 -0.219 0.000 2.100 327 R HA 0.042 4.381 4.340 -0.002 0.000 0.220 327 R C 0.988 177.030 176.300 -0.430 0.000 1.091 327 R CA 1.505 57.284 56.100 -0.535 0.000 0.986 327 R CB -0.129 29.455 30.300 -1.194 0.000 0.888 327 R HN 0.724 nan 8.270 nan 0.000 0.444 328 Y N -2.005 118.383 120.300 0.147 0.000 2.471 328 Y HA 0.321 4.870 4.550 -0.002 0.000 0.249 328 Y C 1.178 176.940 175.900 -0.231 0.000 1.116 328 Y CA -0.050 58.090 58.100 0.066 0.000 1.240 328 Y CB 1.409 39.878 38.460 0.015 0.000 1.251 328 Y HN 0.169 nan 8.280 nan 0.000 0.527 329 G N 1.363 109.903 108.800 -0.433 0.000 2.160 329 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.251 329 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.251 329 G C -0.360 174.290 174.900 -0.418 0.000 1.008 329 G CA 0.327 44.929 45.100 -0.830 0.000 0.724 329 G HN 0.147 nan 8.290 nan 0.000 0.514 330 V N 0.312 120.049 119.914 -0.295 0.000 2.435 330 V HA 0.628 4.746 4.120 -0.002 0.000 0.290 330 V C 0.439 176.200 176.094 -0.555 0.000 1.030 330 V CA -0.838 61.239 62.300 -0.373 0.000 0.881 330 V CB 1.989 33.608 31.823 -0.339 0.000 0.983 330 V HN 0.248 nan 8.190 nan 0.000 0.445 331 V N 5.547 125.154 119.914 -0.511 0.000 2.417 331 V HA 0.552 4.671 4.120 -0.002 0.000 0.291 331 V C -0.568 175.279 176.094 -0.411 0.000 1.024 331 V CA -0.426 61.631 62.300 -0.405 0.000 0.861 331 V CB 1.217 32.915 31.823 -0.208 0.000 0.985 331 V HN 0.619 nan 8.190 nan 0.000 0.436 332 F N 1.095 121.024 119.950 -0.035 0.000 2.541 332 F HA 0.599 5.125 4.527 -0.002 0.000 0.331 332 F C 0.840 176.610 175.800 -0.049 0.000 1.057 332 F CA -0.962 57.012 58.000 -0.043 0.000 0.975 332 F CB 1.633 40.617 39.000 -0.027 0.000 1.246 332 F HN 0.336 nan 8.300 nan 0.000 0.484 333 S N 0.277 116.073 115.700 0.159 0.000 2.584 333 S HA 0.413 4.882 4.470 -0.002 0.000 0.273 333 S C -0.012 174.604 174.600 0.027 0.000 1.311 333 S CA -0.835 57.396 58.200 0.051 0.000 1.034 333 S CB 0.966 64.169 63.200 0.004 0.000 0.939 333 S HN 0.693 nan 8.310 nan 0.000 0.513 334 S N 2.156 117.856 115.700 -0.001 0.000 2.626 334 S HA 0.564 5.033 4.470 -0.002 0.000 0.257 334 S C 0.860 175.415 174.600 -0.075 0.000 1.288 334 S CA -0.472 57.709 58.200 -0.032 0.000 0.980 334 S CB 0.014 63.196 63.200 -0.030 0.000 0.975 334 S HN 0.797 nan 8.310 nan 0.000 0.577 335 G N -0.476 108.256 108.800 -0.113 0.000 2.486 335 G HA2 0.486 4.445 3.960 -0.002 0.000 0.272 335 G HA3 0.486 4.445 3.960 -0.002 0.000 0.272 335 G C -0.396 174.440 174.900 -0.105 0.000 1.426 335 G CA -0.799 44.210 45.100 -0.151 0.000 1.058 335 G HN 0.910 nan 8.290 nan 0.000 0.531 336 R N -2.039 118.397 120.500 -0.107 0.000 2.643 336 R HA 0.501 4.840 4.340 -0.002 0.000 0.269 336 R C 0.671 176.930 176.300 -0.069 0.000 1.037 336 R CA 0.353 56.398 56.100 -0.092 0.000 0.894 336 R CB 1.147 31.378 30.300 -0.116 0.000 1.238 336 R HN 1.449 nan 8.270 nan 0.000 0.459 337 G N 2.737 111.501 108.800 -0.061 0.000 2.651 337 G HA2 -0.428 3.531 3.960 -0.002 0.000 0.315 337 G HA3 -0.428 3.531 3.960 -0.002 0.000 0.315 337 G C 0.577 175.482 174.900 0.007 0.000 1.258 337 G CA 0.860 45.945 45.100 -0.024 0.000 1.002 337 G HN 0.680 nan 8.290 nan 0.000 0.551 338 E N 0.560 120.804 120.200 0.073 0.000 2.267 338 E HA 0.027 4.376 4.350 -0.002 0.000 0.197 338 E C 2.771 179.411 176.600 0.066 0.000 0.998 338 E CA 2.034 58.477 56.400 0.072 0.000 0.830 338 E CB -0.247 29.489 29.700 0.060 0.000 0.751 338 E HN 0.740 nan 8.360 nan 0.000 0.491 339 T N -1.998 112.571 114.554 0.026 0.000 3.081 339 T HA 0.091 4.439 4.350 -0.002 0.000 0.250 339 T C 0.643 175.240 174.700 -0.172 0.000 1.100 339 T CA -0.446 61.565 62.100 -0.148 0.000 1.038 339 T CB -0.065 68.616 68.868 -0.312 0.000 0.962 339 T HN -0.021 nan 8.240 nan 0.000 0.516 340 L N 2.418 123.585 121.223 -0.093 0.000 2.513 340 L HA 0.507 4.846 4.340 -0.002 0.000 0.272 340 L C 1.385 178.216 176.870 -0.066 0.000 1.187 340 L CA 1.516 56.307 54.840 -0.081 0.000 0.895 340 L CB -0.209 41.817 42.059 -0.055 0.000 1.147 340 L HN 0.548 nan 8.230 nan 0.000 0.483 341 G N 3.361 112.121 108.800 -0.067 0.000 2.199 341 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.254 341 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.254 341 G C 1.113 175.990 174.900 -0.039 0.000 0.982 341 G CA 0.594 45.670 45.100 -0.040 0.000 0.632 341 G HN 0.639 nan 8.290 nan 0.000 0.529 342 K N -0.671 119.675 120.400 -0.090 0.000 2.367 342 K HA 0.464 4.783 4.320 -0.002 0.000 0.195 342 K C 0.547 177.052 176.600 -0.157 0.000 1.060 342 K CA 1.050 57.296 56.287 -0.068 0.000 1.022 342 K CB 0.437 32.913 32.500 -0.041 0.000 0.894 342 K HN 0.661 nan 8.250 nan 0.000 0.540 343 L N -3.436 117.626 121.223 -0.269 0.000 2.568 343 L HA 0.529 4.868 4.340 -0.002 0.000 0.257 343 L C -1.021 175.735 176.870 -0.189 0.000 1.024 343 L CA -0.787 53.891 54.840 -0.271 0.000 0.854 343 L CB 1.791 43.483 42.059 -0.612 0.000 1.460 343 L HN -0.314 nan 8.230 nan 0.000 0.409 344 T N 0.053 114.519 114.554 -0.147 0.000 2.863 344 T HA 0.688 5.037 4.350 -0.002 0.000 0.285 344 T C -0.554 174.048 174.700 -0.163 0.000 1.009 344 T CA -0.605 61.416 62.100 -0.131 0.000 0.989 344 T CB 1.565 70.355 68.868 -0.130 0.000 1.004 344 T HN 0.584 nan 8.240 nan 0.000 0.455 345 R N 1.781 122.202 120.500 -0.131 0.000 2.445 345 R HA 0.593 4.932 4.340 -0.002 0.000 0.308 345 R C -1.051 175.169 176.300 -0.133 0.000 0.961 345 R CA -0.840 55.184 56.100 -0.127 0.000 0.862 345 R CB 1.300 31.545 30.300 -0.091 0.000 1.144 345 R HN 0.428 nan 8.270 nan 0.000 0.447 346 I N 1.762 122.213 120.570 -0.199 0.000 2.354 346 I HA 0.254 4.423 4.170 -0.002 0.000 0.286 346 I C 0.798 176.672 176.117 -0.405 0.000 1.007 346 I CA -0.183 60.995 61.300 -0.204 0.000 1.167 346 I CB 1.815 39.685 38.000 -0.216 0.000 1.320 346 I HN 0.618 nan 8.210 nan 0.000 0.458 347 G N 4.929 113.573 108.800 -0.260 0.000 2.442 347 G HA2 0.305 4.264 3.960 -0.002 0.000 0.249 347 G HA3 0.305 4.264 3.960 -0.002 0.000 0.249 347 G C -0.324 174.328 174.900 -0.413 0.000 1.263 347 G CA -0.305 44.621 45.100 -0.289 0.000 0.846 347 G HN 0.639 nan 8.290 nan 0.000 0.555 348 H N 2.302 121.400 119.070 0.046 0.000 2.675 348 H HA 0.365 4.920 4.556 -0.002 0.000 0.258 348 H C -0.362 174.982 175.328 0.025 0.000 1.271 348 H CA -0.258 55.798 56.048 0.012 0.000 1.462 348 H CB 0.527 30.306 29.762 0.029 0.000 1.467 348 H HN 0.326 nan 8.280 nan 0.000 0.501 349 M N 0.857 120.479 119.600 0.036 0.000 2.224 349 M HA 0.371 4.850 4.480 -0.002 0.000 0.281 349 M C 0.760 177.059 176.300 -0.003 0.000 1.025 349 M CA -0.229 55.140 55.300 0.116 0.000 0.954 349 M CB 2.830 35.476 32.600 0.077 0.000 1.639 349 M HN 0.757 nan 8.290 nan 0.000 0.461 350 G N 3.916 112.802 108.800 0.144 0.000 2.629 350 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.313 350 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.313 350 G C -1.685 173.099 174.900 -0.193 0.000 1.217 350 G CA 0.293 45.385 45.100 -0.014 0.000 0.994 350 G HN 0.506 nan 8.290 nan 0.000 0.549 351 P HA -0.064 nan 4.420 nan 0.000 0.219 351 P C 1.771 179.012 177.300 -0.099 0.000 1.146 351 P CA 3.088 66.033 63.100 -0.258 0.000 0.808 351 P CB -0.511 30.958 31.700 -0.385 0.000 0.779 352 T N -4.082 110.354 114.554 -0.197 0.000 3.107 352 T HA 0.334 4.683 4.350 -0.002 0.000 0.249 352 T C 1.223 175.942 174.700 0.031 0.000 1.096 352 T CA 0.069 62.053 62.100 -0.193 0.000 1.012 352 T CB -0.618 68.077 68.868 -0.288 0.000 0.977 352 T HN 0.023 nan 8.240 nan 0.000 0.527 353 A N 2.128 124.899 122.820 -0.081 0.000 3.077 353 A HA 0.416 4.735 4.320 -0.002 0.000 0.255 353 A C 0.169 177.733 177.584 -0.034 0.000 1.728 353 A CA -0.511 51.412 52.037 -0.190 0.000 1.383 353 A CB -0.257 18.188 19.000 -0.925 0.000 1.097 353 A HN 0.451 nan 8.150 nan 0.000 0.634 354 Q N -0.098 119.779 119.800 0.127 0.000 2.323 354 Q HA 0.265 4.603 4.340 -0.002 0.000 0.271 354 Q C -2.416 173.614 176.000 0.050 0.000 1.048 354 Q CA -1.936 53.922 55.803 0.091 0.000 0.792 354 Q CB 2.032 30.837 28.738 0.113 0.000 1.280 354 Q HN 0.133 nan 8.270 nan 0.000 0.441 355 P HA -0.145 nan 4.420 nan 0.000 0.217 355 P C 1.339 178.610 177.300 -0.049 0.000 1.148 355 P CA 0.787 63.867 63.100 -0.033 0.000 0.828 355 P CB 0.261 31.937 31.700 -0.041 0.000 0.783 356 I N -1.797 118.697 120.570 -0.126 0.000 2.423 356 I HA -0.248 3.921 4.170 -0.002 0.000 0.254 356 I C 1.811 177.822 176.117 -0.177 0.000 1.151 356 I CA 1.504 62.690 61.300 -0.191 0.000 1.421 356 I CB -0.695 37.130 38.000 -0.291 0.000 1.079 356 I HN -0.027 nan 8.210 nan 0.000 0.431 357 Y N -0.134 120.179 120.300 0.021 0.000 2.373 357 Y HA -0.106 4.443 4.550 -0.002 0.000 0.293 357 Y C 2.476 178.423 175.900 0.078 0.000 1.129 357 Y CA 0.690 58.819 58.100 0.049 0.000 1.226 357 Y CB -0.535 37.959 38.460 0.057 0.000 1.000 357 Y HN 0.223 nan 8.280 nan 0.000 0.549 358 A N 0.435 123.362 122.820 0.178 0.000 1.933 358 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 358 A C 2.054 179.694 177.584 0.093 0.000 1.175 358 A CA 1.533 53.645 52.037 0.124 0.000 0.628 358 A CB -0.659 18.349 19.000 0.013 0.000 0.814 358 A HN 0.364 nan 8.150 nan 0.000 0.444 359 I N -0.024 120.577 120.570 0.052 0.000 2.202 359 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 359 I C 2.962 179.108 176.117 0.049 0.000 1.091 359 I CA 1.428 62.744 61.300 0.027 0.000 1.368 359 I CB -1.764 36.231 38.000 -0.009 0.000 1.058 359 I HN 0.355 nan 8.210 nan 0.000 0.410 360 A N 1.126 123.993 122.820 0.079 0.000 1.883 360 A HA -0.160 4.158 4.320 -0.002 0.000 0.217 360 A C 2.601 180.272 177.584 0.145 0.000 1.186 360 A CA 2.343 54.440 52.037 0.100 0.000 0.624 360 A CB -0.915 18.183 19.000 0.164 0.000 0.822 360 A HN 0.425 nan 8.150 nan 0.000 0.444 361 A N -0.375 122.582 122.820 0.228 0.000 1.883 361 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 361 A C 2.195 179.921 177.584 0.237 0.000 1.186 361 A CA 1.605 53.857 52.037 0.359 0.000 0.624 361 A CB -0.670 18.538 19.000 0.347 0.000 0.822 361 A HN 0.479 nan 8.150 nan 0.000 0.444 362 L N -0.705 120.587 121.223 0.115 0.000 2.083 362 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 362 L C 2.806 179.695 176.870 0.031 0.000 1.083 362 L CA 1.771 56.641 54.840 0.051 0.000 0.752 362 L CB -0.786 41.289 42.059 0.027 0.000 0.899 362 L HN 0.374 nan 8.230 nan 0.000 0.433 363 T N -0.318 114.240 114.554 0.006 0.000 2.737 363 T HA -0.143 4.206 4.350 -0.002 0.000 0.265 363 T C 2.005 176.597 174.700 -0.180 0.000 1.038 363 T CA 1.295 63.343 62.100 -0.087 0.000 1.144 363 T CB -0.252 68.548 68.868 -0.113 0.000 0.866 363 T HN 0.436 nan 8.240 nan 0.000 0.434 364 A N 1.128 123.893 122.820 -0.092 0.000 1.898 364 A HA 0.041 4.360 4.320 -0.002 0.000 0.216 364 A C 2.243 179.974 177.584 0.245 0.000 1.181 364 A CA 1.138 53.150 52.037 -0.042 0.000 0.620 364 A CB -0.761 18.332 19.000 0.155 0.000 0.819 364 A HN 0.389 nan 8.150 nan 0.000 0.442 365 L N 0.102 121.508 121.223 0.305 0.000 1.994 365 L HA 0.001 4.340 4.340 -0.002 0.000 0.208 365 L C 2.445 179.386 176.870 0.120 0.000 1.071 365 L CA 2.433 57.400 54.840 0.213 0.000 0.745 365 L CB -1.144 40.898 42.059 -0.028 0.000 0.892 365 L HN 0.296 nan 8.230 nan 0.000 0.431 366 G N -1.070 107.766 108.800 0.059 0.000 2.446 366 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 366 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 366 G C 1.512 176.451 174.900 0.065 0.000 1.168 366 G CA 0.689 45.813 45.100 0.040 0.000 0.771 366 G HN 0.622 nan 8.290 nan 0.000 0.551 367 G N 1.014 109.840 108.800 0.045 0.000 2.421 367 G HA2 0.039 3.998 3.960 -0.002 0.000 0.216 367 G HA3 0.039 3.998 3.960 -0.002 0.000 0.216 367 G C 2.050 177.134 174.900 0.307 0.000 1.171 367 G CA 1.578 46.759 45.100 0.135 0.000 0.775 367 G HN 0.676 nan 8.290 nan 0.000 0.543 368 A N 0.290 123.325 122.820 0.358 0.000 1.930 368 A HA 0.118 4.437 4.320 -0.002 0.000 0.217 368 A C 2.433 180.111 177.584 0.158 0.000 1.175 368 A CA 1.655 53.853 52.037 0.268 0.000 0.627 368 A CB -0.296 18.869 19.000 0.275 0.000 0.815 368 A HN 0.296 nan 8.150 nan 0.000 0.443 369 M N 0.081 119.761 119.600 0.132 0.000 2.117 369 M HA -0.146 4.333 4.480 -0.002 0.000 0.262 369 M C 1.656 178.002 176.300 0.076 0.000 1.065 369 M CA 1.464 56.816 55.300 0.087 0.000 1.114 369 M CB -1.571 31.069 32.600 0.066 0.000 1.361 369 M HN 0.561 nan 8.290 nan 0.000 0.408 370 N N 0.129 118.879 118.700 0.084 0.000 2.331 370 N HA -0.039 4.700 4.740 -0.002 0.000 0.180 370 N C 1.687 177.240 175.510 0.072 0.000 1.019 370 N CA 0.823 53.915 53.050 0.070 0.000 0.881 370 N CB -0.013 38.515 38.487 0.067 0.000 0.972 370 N HN 0.306 nan 8.380 nan 0.000 0.435 371 A N 1.097 123.972 122.820 0.092 0.000 1.969 371 A HA 0.055 4.374 4.320 -0.002 0.000 0.218 371 A C 2.099 179.715 177.584 0.053 0.000 1.169 371 A CA 1.408 53.489 52.037 0.074 0.000 0.635 371 A CB -0.348 18.701 19.000 0.081 0.000 0.810 371 A HN 0.321 nan 8.150 nan 0.000 0.445 372 A N -1.930 120.924 122.820 0.057 0.000 2.278 372 A HA 0.435 4.754 4.320 -0.002 0.000 0.212 372 A C 1.634 179.241 177.584 0.038 0.000 1.213 372 A CA 1.105 53.169 52.037 0.044 0.000 0.840 372 A CB -0.816 18.213 19.000 0.048 0.000 0.866 372 A HN 1.801 nan 8.150 nan 0.000 0.489 373 G N -0.965 107.858 108.800 0.039 0.000 2.176 373 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.232 373 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.232 373 G C 0.305 175.224 174.900 0.032 0.000 0.986 373 G CA -0.045 45.075 45.100 0.032 0.000 0.643 373 G HN 0.433 nan 8.290 nan 0.000 0.522 374 R N 0.250 120.772 120.500 0.037 0.000 2.726 374 R HA 0.549 4.888 4.340 -0.002 0.000 0.272 374 R C 0.495 176.815 176.300 0.032 0.000 1.097 374 R CA -0.169 55.951 56.100 0.033 0.000 1.198 374 R CB 0.148 30.470 30.300 0.036 0.000 1.114 374 R HN 0.324 nan 8.270 nan 0.000 0.550 375 K N 1.506 121.922 120.400 0.027 0.000 3.163 375 K HA 0.232 4.551 4.320 -0.002 0.000 0.186 375 K C -0.671 175.942 176.600 0.022 0.000 1.111 375 K CA -0.472 55.830 56.287 0.024 0.000 0.918 375 K CB 0.573 33.085 32.500 0.020 0.000 1.059 375 K HN 0.013 nan 8.250 nan 0.000 0.558 376 L N 1.198 122.435 121.223 0.025 0.000 2.439 376 L HA 0.194 4.533 4.340 -0.002 0.000 0.269 376 L C 0.685 177.565 176.870 0.016 0.000 1.179 376 L CA 0.072 54.924 54.840 0.021 0.000 0.828 376 L CB 0.679 42.752 42.059 0.023 0.000 1.106 376 L HN 0.374 nan 8.230 nan 0.000 0.467 377 A N 4.677 127.505 122.820 0.012 0.000 2.923 377 A HA 0.324 4.643 4.320 -0.002 0.000 0.306 377 A C 1.343 178.931 177.584 0.006 0.000 1.542 377 A CA -0.241 51.802 52.037 0.009 0.000 1.225 377 A CB -0.812 18.193 19.000 0.008 0.000 1.147 377 A HN 0.780 nan 8.150 nan 0.000 0.542 378 I N 1.455 122.028 120.570 0.005 0.000 2.179 378 I HA -0.203 3.966 4.170 -0.002 0.000 0.242 378 I C 2.693 178.808 176.117 -0.004 0.000 1.088 378 I CA 1.580 62.880 61.300 -0.001 0.000 1.357 378 I CB -0.348 37.648 38.000 -0.007 0.000 1.051 378 I HN 0.608 nan 8.210 nan 0.000 0.409 379 G N 1.035 109.833 108.800 -0.003 0.000 2.440 379 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.218 379 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.218 379 G C 1.746 176.644 174.900 -0.003 0.000 1.154 379 G CA 0.613 45.711 45.100 -0.004 0.000 0.767 379 G HN 0.278 nan 8.290 nan 0.000 0.552 380 K N 0.312 120.712 120.400 -0.000 0.000 2.063 380 K HA -0.093 4.226 4.320 -0.002 0.000 0.208 380 K C 2.775 179.374 176.600 -0.001 0.000 1.048 380 K CA 1.141 57.428 56.287 0.000 0.000 0.928 380 K CB -0.564 31.937 32.500 0.002 0.000 0.713 380 K HN 0.303 nan 8.250 nan 0.000 0.442 381 G N 1.870 110.670 108.800 -0.000 0.000 2.421 381 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.216 381 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.216 381 G C 1.470 176.369 174.900 -0.002 0.000 1.171 381 G CA 0.460 45.559 45.100 -0.000 0.000 0.775 381 G HN 0.066 nan 8.290 nan 0.000 0.543 382 I N 1.408 121.976 120.570 -0.004 0.000 2.208 382 I HA -0.129 4.040 4.170 -0.002 0.000 0.245 382 I C 2.605 178.717 176.117 -0.008 0.000 1.097 382 I CA 1.068 62.364 61.300 -0.007 0.000 1.363 382 I CB -1.327 36.667 38.000 -0.010 0.000 1.051 382 I HN 0.359 nan 8.210 nan 0.000 0.413 383 E N 0.806 121.002 120.200 -0.007 0.000 2.110 383 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 383 E C 2.312 178.908 176.600 -0.007 0.000 0.988 383 E CA 1.343 57.739 56.400 -0.007 0.000 0.804 383 E CB -0.125 29.572 29.700 -0.005 0.000 0.745 383 E HN 0.502 nan 8.360 nan 0.000 0.458 384 A N 1.454 124.270 122.820 -0.005 0.000 1.930 384 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 384 A C 2.376 179.955 177.584 -0.008 0.000 1.175 384 A CA 1.481 53.515 52.037 -0.005 0.000 0.627 384 A CB -0.489 18.509 19.000 -0.003 0.000 0.815 384 A HN 0.282 nan 8.150 nan 0.000 0.443 385 A N -0.438 122.376 122.820 -0.009 0.000 1.873 385 A HA -0.019 4.300 4.320 -0.002 0.000 0.215 385 A C 2.120 179.694 177.584 -0.016 0.000 1.186 385 A CA 1.677 53.706 52.037 -0.013 0.000 0.616 385 A CB -0.630 18.364 19.000 -0.011 0.000 0.823 385 A HN 0.647 nan 8.150 nan 0.000 0.442 386 L N -0.168 121.047 121.223 -0.015 0.000 2.083 386 L HA -0.062 4.277 4.340 -0.002 0.000 0.209 386 L C 2.663 179.524 176.870 -0.014 0.000 1.083 386 L CA 2.084 56.914 54.840 -0.016 0.000 0.752 386 L CB -0.720 41.330 42.059 -0.015 0.000 0.899 386 L HN 0.350 nan 8.230 nan 0.000 0.433 387 A N -1.199 121.614 122.820 -0.011 0.000 1.940 387 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 387 A C 2.285 179.863 177.584 -0.010 0.000 1.176 387 A CA 2.057 54.088 52.037 -0.010 0.000 0.631 387 A CB -1.108 17.888 19.000 -0.007 0.000 0.814 387 A HN 0.312 nan 8.150 nan 0.000 0.446 388 V N 0.109 120.016 119.914 -0.012 0.000 2.295 388 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 388 V C 2.426 178.512 176.094 -0.014 0.000 1.049 388 V CA 2.077 64.369 62.300 -0.013 0.000 1.024 388 V CB -0.650 31.163 31.823 -0.017 0.000 0.648 388 V HN 0.589 nan 8.190 nan 0.000 0.447 389 I N 0.121 120.681 120.570 -0.018 0.000 2.142 389 I HA -0.245 3.924 4.170 -0.002 0.000 0.240 389 I C 2.242 178.350 176.117 -0.014 0.000 1.078 389 I CA 1.748 63.037 61.300 -0.019 0.000 1.343 389 I CB -0.542 37.444 38.000 -0.024 0.000 1.046 389 I HN 0.297 nan 8.210 nan 0.000 0.405 390 D N 0.946 121.338 120.400 -0.014 0.000 2.219 390 D HA -0.107 4.532 4.640 -0.002 0.000 0.205 390 D C 2.174 178.469 176.300 -0.009 0.000 0.970 390 D CA 1.368 55.361 54.000 -0.011 0.000 0.851 390 D CB -0.105 40.688 40.800 -0.011 0.000 0.943 390 D HN 0.363 nan 8.370 nan 0.000 0.488 391 A N 0.278 123.094 122.820 -0.008 0.000 2.066 391 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 391 A C 1.797 179.379 177.584 -0.004 0.000 1.157 391 A CA 1.275 53.309 52.037 -0.005 0.000 0.670 391 A CB -0.221 18.776 19.000 -0.005 0.000 0.804 391 A HN 0.086 nan 8.150 nan 0.000 0.453 392 D N -0.962 119.435 120.400 -0.004 0.000 2.350 392 D HA 0.372 5.011 4.640 -0.002 0.000 0.213 392 D C 1.016 177.314 176.300 -0.003 0.000 1.031 392 D CA 0.572 54.571 54.000 -0.002 0.000 0.861 392 D CB -0.026 40.773 40.800 -0.001 0.000 0.926 392 D HN 0.454 nan 8.370 nan 0.000 0.520 393 A N 0.000 122.816 122.820 -0.006 0.000 2.254 393 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 393 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 393 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486