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 3btu_1_D DATA FIRST_RESID 16 DATA SEQUENCE APIRVGFVGL NAAKGWAIKT HYPAILQLSS QFQITALYSP KIETSIATIQ DATA SEQUENCE RLKLSNATAF PTLESFASSS TIDMIVIAIQ VASHYEVVMP LLEFSKNNPN DATA SEQUENCE LKYLFVEWAL ACSLDQAESI YKAAAERGVQ TIISLQGRKS PYILRAKELI DATA SEQUENCE SQGYIGDINS IEIAGNGGWY GYERPVKSPK YIYEIGNGVD LVTTTFGHTI DATA SEQUENCE DILQYMTSSY FSRINAMVFN NIPEQELIDE RGNRLGQRVP KTVPDHLLFQ DATA SEQUENCE GTLLNGNVPV SCSFKGGKPT KKFTKNLVID IHGTKGDLKL EGDAGFAEIS DATA SEQUENCE NLVLYYSGTR XXXXXXXXXX XXXXXXXXXX XKEIMKVYHL RNYNAIVGNI DATA SEQUENCE HRLYQSISDF HFNTXXXXXX XSQFVMQGFD FEGFPTLMDA LILHRLIESV DATA SEQUENCE YKSNMMGSTL NVSNISHYSL 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.733 177.584 0.249 0.000 1.274 16 A CA 0.000 52.123 52.037 0.144 0.000 0.836 16 A CB 0.000 19.125 19.000 0.208 0.000 0.831 17 P HA 0.358 nan 4.420 nan 0.000 0.269 17 P C -0.079 177.305 177.300 0.140 0.000 1.209 17 P CA 0.014 63.202 63.100 0.148 0.000 0.776 17 P CB 0.533 32.281 31.700 0.081 0.000 0.876 18 I N 3.010 123.604 120.570 0.039 0.000 2.396 18 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 18 I C 0.994 177.202 176.117 0.151 0.000 1.056 18 I CA -0.229 61.057 61.300 -0.024 0.000 1.365 18 I CB 0.263 38.081 38.000 -0.305 0.000 1.407 18 I HN 0.153 nan 8.210 nan 0.000 0.509 19 R N 5.801 126.386 120.500 0.141 0.000 2.248 19 R HA 0.374 4.714 4.340 -0.000 0.000 0.328 19 R C -0.855 175.562 176.300 0.195 0.000 1.067 19 R CA -0.496 55.701 56.100 0.162 0.000 0.924 19 R CB 0.765 31.133 30.300 0.113 0.000 1.013 19 R HN 0.345 nan 8.270 nan 0.000 0.454 20 V N 2.592 122.655 119.914 0.248 0.000 2.394 20 V HA 0.387 4.507 4.120 -0.000 0.000 0.282 20 V C 0.690 176.939 176.094 0.258 0.000 1.031 20 V CA -0.615 61.852 62.300 0.277 0.000 0.881 20 V CB 1.740 33.790 31.823 0.378 0.000 0.982 20 V HN 0.932 nan 8.190 nan 0.000 0.451 21 G N 3.661 112.579 108.800 0.198 0.000 2.335 21 G HA2 0.589 4.549 3.960 -0.000 0.000 0.314 21 G HA3 0.589 4.549 3.960 -0.000 0.000 0.314 21 G C -1.258 173.880 174.900 0.398 0.000 1.129 21 G CA -0.264 44.992 45.100 0.259 0.000 0.912 21 G HN 0.484 nan 8.290 nan 0.000 0.443 22 F N 3.093 123.244 119.950 0.335 0.000 2.402 22 F HA 0.421 4.948 4.527 -0.000 0.000 0.355 22 F C -0.030 175.779 175.800 0.015 0.000 1.123 22 F CA -0.591 57.494 58.000 0.142 0.000 1.021 22 F CB 2.258 41.302 39.000 0.074 0.000 1.160 22 F HN 0.224 nan 8.300 nan 0.000 0.451 23 V N 5.050 124.944 119.914 -0.033 0.000 2.277 23 V HA 0.550 4.670 4.120 -0.000 0.000 0.269 23 V C 0.469 176.549 176.094 -0.023 0.000 1.036 23 V CA 0.310 62.546 62.300 -0.106 0.000 0.821 23 V CB 0.539 32.267 31.823 -0.158 0.000 1.052 23 V HN 1.032 nan 8.190 nan 0.000 0.462 24 G N 4.360 113.197 108.800 0.062 0.000 2.273 24 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.162 24 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.162 24 G C -0.258 174.728 174.900 0.143 0.000 1.006 24 G CA -0.454 44.691 45.100 0.075 0.000 0.704 24 G HN 0.579 nan 8.290 nan 0.000 0.487 25 L N 2.680 124.024 121.223 0.200 0.000 2.462 25 L HA 0.522 4.862 4.340 -0.000 0.000 0.283 25 L C 0.061 176.866 176.870 -0.109 0.000 1.166 25 L CA -0.925 53.881 54.840 -0.058 0.000 0.964 25 L CB -0.044 41.744 42.059 -0.452 0.000 1.294 25 L HN 0.228 nan 8.230 nan 0.000 0.449 26 N N 3.936 122.586 118.700 -0.083 0.000 2.426 26 N HA 0.250 4.990 4.740 -0.000 0.000 0.257 26 N C 0.007 175.437 175.510 -0.134 0.000 1.002 26 N CA 0.034 53.026 53.050 -0.097 0.000 0.942 26 N CB 1.789 40.242 38.487 -0.057 0.000 1.112 26 N HN 0.625 nan 8.380 nan 0.000 0.499 27 A N 2.918 125.637 122.820 -0.169 0.000 2.728 27 A HA 0.483 4.803 4.320 -0.000 0.000 0.258 27 A C 0.964 178.465 177.584 -0.139 0.000 1.454 27 A CA 0.507 52.419 52.037 -0.209 0.000 1.146 27 A CB -0.627 18.225 19.000 -0.248 0.000 0.985 27 A HN 0.806 nan 8.150 nan 0.000 0.603 28 A N -1.198 121.561 122.820 -0.102 0.000 1.602 28 A HA 0.338 4.658 4.320 -0.000 0.000 0.198 28 A C 0.649 178.202 177.584 -0.051 0.000 1.957 28 A CA 0.110 52.105 52.037 -0.071 0.000 1.550 28 A CB 0.497 19.461 19.000 -0.060 0.000 1.537 28 A HN 0.223 nan 8.150 nan 0.000 0.312 29 K N -0.716 119.659 120.400 -0.042 0.000 2.279 29 K HA 0.667 4.987 4.320 -0.000 0.000 0.238 29 K C 0.505 177.110 176.600 0.008 0.000 1.084 29 K CA 0.226 56.504 56.287 -0.015 0.000 0.885 29 K CB 1.073 33.568 32.500 -0.007 0.000 1.319 29 K HN 1.391 nan 8.250 nan 0.000 0.494 30 G N 0.542 109.372 108.800 0.051 0.000 2.615 30 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 30 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 30 G C -0.044 174.969 174.900 0.188 0.000 1.339 30 G CA 0.136 45.307 45.100 0.120 0.000 0.884 30 G HN 0.614 nan 8.290 nan 0.000 0.559 31 W N 0.255 121.585 121.300 0.049 0.000 2.893 31 W HA 0.424 5.084 4.660 -0.000 0.000 0.253 31 W C 2.332 178.924 176.519 0.122 0.000 1.171 31 W CA 1.659 59.051 57.345 0.078 0.000 1.480 31 W CB -0.296 29.222 29.460 0.098 0.000 0.963 31 W HN 1.103 nan 8.180 nan 0.000 0.637 32 A N 1.374 124.406 122.820 0.353 0.000 1.978 32 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 32 A C 1.784 179.450 177.584 0.137 0.000 1.170 32 A CA 1.784 54.023 52.037 0.336 0.000 0.636 32 A CB -0.953 18.236 19.000 0.315 0.000 0.810 32 A HN 0.228 nan 8.150 nan 0.000 0.448 33 I N -0.676 119.902 120.570 0.014 0.000 2.567 33 I HA -0.156 4.013 4.170 -0.000 0.000 0.257 33 I C 1.691 177.800 176.117 -0.013 0.000 1.184 33 I CA 1.576 62.848 61.300 -0.047 0.000 1.451 33 I CB -0.112 37.824 38.000 -0.106 0.000 1.089 33 I HN 0.240 nan 8.210 nan 0.000 0.441 34 K N -1.127 119.207 120.400 -0.110 0.000 2.353 34 K HA 0.149 4.469 4.320 -0.000 0.000 0.195 34 K C 1.390 177.859 176.600 -0.218 0.000 1.031 34 K CA 0.910 57.086 56.287 -0.186 0.000 1.079 34 K CB 0.428 32.747 32.500 -0.301 0.000 0.857 34 K HN 0.494 nan 8.250 nan 0.000 0.535 35 T N -2.730 111.734 114.554 -0.149 0.000 3.393 35 T HA 0.067 4.416 4.350 -0.000 0.000 0.231 35 T C 1.702 176.401 174.700 -0.002 0.000 0.983 35 T CA -0.168 61.881 62.100 -0.084 0.000 1.272 35 T CB -0.393 68.460 68.868 -0.025 0.000 1.214 35 T HN 0.015 nan 8.240 nan 0.000 0.368 36 H N -0.050 119.071 119.070 0.085 0.000 2.290 36 H HA -0.073 4.483 4.556 -0.000 0.000 0.298 36 H C 2.225 177.498 175.328 -0.091 0.000 1.087 36 H CA 2.344 58.434 56.048 0.071 0.000 1.291 36 H CB -0.425 29.548 29.762 0.351 0.000 1.369 36 H HN 0.369 nan 8.280 nan 0.000 0.492 37 Y N 1.919 122.191 120.300 -0.047 0.000 2.053 37 Y HA -0.153 4.397 4.550 -0.000 0.000 0.277 37 Y C -0.682 175.140 175.900 -0.131 0.000 1.159 37 Y CA 1.463 59.466 58.100 -0.161 0.000 1.125 37 Y CB -1.304 37.043 38.460 -0.189 0.000 0.969 37 Y HN 0.124 nan 8.280 nan 0.000 0.492 38 P HA -0.208 nan 4.420 nan 0.000 0.216 38 P C 1.444 178.610 177.300 -0.224 0.000 1.150 38 P CA 2.597 65.539 63.100 -0.263 0.000 0.837 38 P CB -0.369 31.257 31.700 -0.122 0.000 0.786 39 A N -0.571 122.140 122.820 -0.182 0.000 1.858 39 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 39 A C 2.249 179.659 177.584 -0.289 0.000 1.190 39 A CA 1.463 53.408 52.037 -0.153 0.000 0.617 39 A CB -1.620 17.248 19.000 -0.220 0.000 0.827 39 A HN 0.086 nan 8.150 nan 0.000 0.443 40 I N -0.826 119.478 120.570 -0.444 0.000 2.194 40 I HA -0.282 3.888 4.170 -0.000 0.000 0.246 40 I C 2.388 178.394 176.117 -0.185 0.000 1.093 40 I CA 1.085 62.172 61.300 -0.355 0.000 1.355 40 I CB -0.387 37.444 38.000 -0.281 0.000 1.046 40 I HN 0.255 nan 8.210 nan 0.000 0.413 41 L N 0.475 121.526 121.223 -0.287 0.000 1.997 41 L HA -0.300 4.040 4.340 -0.000 0.000 0.216 41 L C 2.474 179.287 176.870 -0.094 0.000 1.074 41 L CA 1.978 56.677 54.840 -0.234 0.000 0.763 41 L CB -0.848 40.989 42.059 -0.371 0.000 0.890 41 L HN 0.295 nan 8.230 nan 0.000 0.434 42 Q N -1.135 118.635 119.800 -0.049 0.000 2.541 42 Q HA -0.035 4.305 4.340 -0.000 0.000 0.215 42 Q C 0.351 176.415 176.000 0.105 0.000 0.977 42 Q CA 0.464 56.301 55.803 0.058 0.000 0.934 42 Q CB -0.002 28.827 28.738 0.152 0.000 0.988 42 Q HN 0.445 nan 8.270 nan 0.000 0.521 43 L N 0.276 121.532 121.223 0.055 0.000 3.083 43 L HA 0.174 4.514 4.340 -0.000 0.000 0.286 43 L C 1.169 178.099 176.870 0.100 0.000 1.307 43 L CA -0.226 54.673 54.840 0.097 0.000 0.897 43 L CB 0.576 42.731 42.059 0.160 0.000 1.306 43 L HN 0.076 nan 8.230 nan 0.000 0.569 44 S N -1.604 114.126 115.700 0.050 0.000 2.442 44 S HA -0.163 4.307 4.470 -0.000 0.000 0.236 44 S C 1.968 176.592 174.600 0.040 0.000 1.007 44 S CA 1.227 59.452 58.200 0.042 0.000 0.965 44 S CB -0.126 63.082 63.200 0.015 0.000 0.773 44 S HN 0.596 nan 8.310 nan 0.000 0.504 45 S N 0.579 116.288 115.700 0.015 0.000 2.501 45 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 45 S C 1.658 176.227 174.600 -0.052 0.000 0.997 45 S CA 0.102 58.288 58.200 -0.023 0.000 0.919 45 S CB -0.238 62.929 63.200 -0.055 0.000 0.778 45 S HN 0.629 nan 8.310 nan 0.000 0.523 46 Q N -0.639 119.133 119.800 -0.048 0.000 2.402 46 Q HA 0.456 4.796 4.340 -0.000 0.000 0.231 46 Q C -0.803 174.964 176.000 -0.389 0.000 0.888 46 Q CA 0.248 55.958 55.803 -0.155 0.000 0.938 46 Q CB 0.568 29.204 28.738 -0.169 0.000 1.086 46 Q HN 0.568 nan 8.270 nan 0.000 0.543 47 F N 0.296 120.318 119.950 0.120 0.000 2.547 47 F HA 0.519 5.046 4.527 -0.000 0.000 0.316 47 F C -0.563 175.288 175.800 0.085 0.000 1.121 47 F CA -1.042 57.026 58.000 0.114 0.000 0.911 47 F CB 2.163 41.233 39.000 0.116 0.000 1.179 47 F HN -0.277 nan 8.300 nan 0.000 0.443 48 Q N 3.118 123.091 119.800 0.288 0.000 2.263 48 Q HA 0.509 4.848 4.340 -0.000 0.000 0.266 48 Q C -1.128 175.001 176.000 0.214 0.000 1.002 48 Q CA -0.336 55.586 55.803 0.198 0.000 0.790 48 Q CB 1.820 30.643 28.738 0.141 0.000 1.272 48 Q HN 0.598 nan 8.270 nan 0.000 0.435 49 I N 3.358 124.049 120.570 0.201 0.000 2.517 49 I HA 0.049 4.219 4.170 -0.000 0.000 0.285 49 I C 0.602 176.833 176.117 0.192 0.000 1.106 49 I CA 0.397 61.828 61.300 0.219 0.000 1.402 49 I CB 0.914 39.028 38.000 0.190 0.000 1.399 49 I HN 0.751 nan 8.210 nan 0.000 0.535 50 T N 4.657 119.335 114.554 0.207 0.000 3.111 50 T HA 0.235 4.585 4.350 -0.000 0.000 0.236 50 T C 0.725 175.578 174.700 0.255 0.000 0.984 50 T CA 0.295 62.511 62.100 0.193 0.000 1.195 50 T CB 0.358 69.320 68.868 0.157 0.000 0.929 50 T HN 0.690 nan 8.240 nan 0.000 0.431 51 A N 0.822 123.809 122.820 0.278 0.000 2.261 51 A HA 0.810 5.130 4.320 -0.000 0.000 0.323 51 A C -1.280 176.613 177.584 0.516 0.000 1.107 51 A CA -0.399 51.886 52.037 0.413 0.000 0.883 51 A CB 0.786 19.819 19.000 0.055 0.000 1.251 51 A HN 0.346 nan 8.150 nan 0.000 0.502 52 L N 0.011 121.613 121.223 0.631 0.000 2.722 52 L HA 0.268 4.608 4.340 -0.000 0.000 0.244 52 L C -1.649 175.351 176.870 0.216 0.000 1.023 52 L CA -0.237 54.824 54.840 0.369 0.000 0.988 52 L CB 0.267 42.468 42.059 0.235 0.000 1.245 52 L HN 0.726 nan 8.230 nan 0.000 0.508 53 Y N 2.527 122.627 120.300 -0.334 0.000 2.301 53 Y HA 0.809 5.359 4.550 -0.000 0.000 0.325 53 Y C -0.021 175.726 175.900 -0.254 0.000 1.203 53 Y CA 0.128 57.982 58.100 -0.411 0.000 1.255 53 Y CB 1.409 39.272 38.460 -0.996 0.000 1.232 53 Y HN 0.624 nan 8.280 nan 0.000 0.501 54 S N 5.114 120.123 115.700 -1.152 0.000 2.596 54 S HA 0.304 4.774 4.470 -0.000 0.000 0.270 54 S C -2.318 171.627 174.600 -1.092 0.000 1.155 54 S CA -1.025 56.621 58.200 -0.924 0.000 0.827 54 S CB 1.922 64.884 63.200 -0.397 0.000 1.130 54 S HN 0.463 nan 8.310 nan 0.000 0.467 55 P HA -0.059 nan 4.420 nan 0.000 0.212 55 P C -0.440 176.741 177.300 -0.198 0.000 1.178 55 P CA 1.273 64.192 63.100 -0.302 0.000 0.915 55 P CB 0.085 31.685 31.700 -0.167 0.000 0.788 56 K N -0.205 120.095 120.400 -0.166 0.000 2.263 56 K HA 0.185 4.505 4.320 -0.000 0.000 0.282 56 K C 1.066 177.603 176.600 -0.106 0.000 1.089 56 K CA -0.205 56.021 56.287 -0.101 0.000 0.907 56 K CB 0.068 32.522 32.500 -0.075 0.000 1.148 56 K HN 0.010 nan 8.250 nan 0.000 0.470 57 I N 3.086 123.616 120.570 -0.066 0.000 2.502 57 I HA -0.353 3.817 4.170 -0.000 0.000 0.258 57 I C 1.182 177.278 176.117 -0.036 0.000 1.172 57 I CA 1.680 62.958 61.300 -0.036 0.000 1.430 57 I CB 0.178 38.188 38.000 0.016 0.000 1.086 57 I HN 0.672 nan 8.210 nan 0.000 0.440 58 E N 0.058 120.234 120.200 -0.040 0.000 2.077 58 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 58 E C 2.097 178.669 176.600 -0.047 0.000 0.989 58 E CA 1.963 58.341 56.400 -0.037 0.000 0.800 58 E CB -0.643 29.036 29.700 -0.035 0.000 0.746 58 E HN 0.660 nan 8.360 nan 0.000 0.452 59 T N -0.869 113.647 114.554 -0.064 0.000 2.867 59 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 59 T C 2.129 176.786 174.700 -0.072 0.000 1.057 59 T CA 1.361 63.417 62.100 -0.072 0.000 1.136 59 T CB -0.285 68.530 68.868 -0.089 0.000 0.874 59 T HN -0.006 nan 8.240 nan 0.000 0.466 60 S N 1.744 117.403 115.700 -0.069 0.000 2.356 60 S HA 0.051 4.521 4.470 -0.000 0.000 0.223 60 S C 1.986 176.570 174.600 -0.026 0.000 1.032 60 S CA 1.444 59.618 58.200 -0.043 0.000 1.005 60 S CB -0.492 62.701 63.200 -0.012 0.000 0.867 60 S HN 0.569 nan 8.310 nan 0.000 0.449 61 I N 1.979 122.535 120.570 -0.023 0.000 2.179 61 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 61 I C 2.799 178.896 176.117 -0.033 0.000 1.088 61 I CA 1.100 62.387 61.300 -0.020 0.000 1.357 61 I CB -0.732 37.256 38.000 -0.019 0.000 1.051 61 I HN 0.248 nan 8.210 nan 0.000 0.409 62 A N 0.740 123.535 122.820 -0.041 0.000 1.892 62 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 62 A C 2.419 179.964 177.584 -0.064 0.000 1.188 62 A CA 2.779 54.786 52.037 -0.049 0.000 0.631 62 A CB -1.247 17.723 19.000 -0.050 0.000 0.822 62 A HN 0.422 nan 8.150 nan 0.000 0.447 63 T N 0.307 114.814 114.554 -0.077 0.000 2.674 63 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 63 T C 1.771 176.405 174.700 -0.109 0.000 1.039 63 T CA 1.482 63.514 62.100 -0.112 0.000 1.150 63 T CB -0.440 68.352 68.868 -0.126 0.000 0.864 63 T HN 0.437 nan 8.240 nan 0.000 0.427 64 I N 0.825 121.355 120.570 -0.068 0.000 2.399 64 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 64 I C 2.661 178.755 176.117 -0.039 0.000 1.146 64 I CA 1.398 62.672 61.300 -0.042 0.000 1.412 64 I CB -0.356 37.641 38.000 -0.005 0.000 1.076 64 I HN 0.348 nan 8.210 nan 0.000 0.432 65 Q N 0.373 120.146 119.800 -0.044 0.000 2.134 65 Q HA -0.154 4.186 4.340 -0.000 0.000 0.195 65 Q C 2.252 178.226 176.000 -0.042 0.000 0.958 65 Q CA 0.629 56.412 55.803 -0.034 0.000 0.840 65 Q CB 0.138 28.858 28.738 -0.030 0.000 0.918 65 Q HN 0.185 nan 8.270 nan 0.000 0.467 66 R N 0.764 121.227 120.500 -0.061 0.000 2.132 66 R HA -0.129 4.211 4.340 -0.000 0.000 0.233 66 R C 0.102 176.363 176.300 -0.064 0.000 1.125 66 R CA 1.476 57.536 56.100 -0.067 0.000 0.914 66 R CB -0.923 29.321 30.300 -0.093 0.000 0.845 66 R HN 0.195 nan 8.270 nan 0.000 0.431 67 L N 1.663 122.823 121.223 -0.105 0.000 2.313 67 L HA 0.314 4.654 4.340 -0.000 0.000 0.282 67 L C -0.054 176.806 176.870 -0.016 0.000 1.092 67 L CA -0.383 54.417 54.840 -0.066 0.000 0.831 67 L CB 1.096 43.028 42.059 -0.211 0.000 1.159 67 L HN 0.043 nan 8.230 nan 0.000 0.442 68 K N 5.198 125.613 120.400 0.025 0.000 2.652 68 K HA 0.180 4.500 4.320 -0.000 0.000 0.239 68 K C -0.469 176.157 176.600 0.043 0.000 1.235 68 K CA 0.090 56.392 56.287 0.025 0.000 1.191 68 K CB -0.427 32.088 32.500 0.025 0.000 1.348 68 K HN 0.615 nan 8.250 nan 0.000 0.239 69 L N 1.884 123.131 121.223 0.040 0.000 2.600 69 L HA -0.025 4.315 4.340 -0.000 0.000 0.278 69 L C 1.285 178.187 176.870 0.053 0.000 1.139 69 L CA -0.150 54.727 54.840 0.061 0.000 0.933 69 L CB 0.148 42.239 42.059 0.053 0.000 1.266 69 L HN 0.405 nan 8.230 nan 0.000 0.471 70 S N 1.761 117.494 115.700 0.055 0.000 2.400 70 S HA -0.122 4.348 4.470 -0.000 0.000 0.232 70 S C 1.276 175.907 174.600 0.052 0.000 1.025 70 S CA 1.290 59.518 58.200 0.046 0.000 0.993 70 S CB -0.071 63.155 63.200 0.043 0.000 0.808 70 S HN 0.709 nan 8.310 nan 0.000 0.478 71 N N 0.733 119.474 118.700 0.069 0.000 2.184 71 N HA 0.282 5.021 4.740 -0.000 0.000 0.206 71 N C -0.065 175.505 175.510 0.100 0.000 1.151 71 N CA 0.065 53.163 53.050 0.079 0.000 0.878 71 N CB 0.418 38.958 38.487 0.088 0.000 1.014 71 N HN 0.258 nan 8.380 nan 0.000 0.512 72 A N 1.057 123.935 122.820 0.097 0.000 2.450 72 A HA 0.419 4.739 4.320 -0.000 0.000 0.255 72 A C 0.097 177.749 177.584 0.114 0.000 1.096 72 A CA 0.429 52.538 52.037 0.122 0.000 0.778 72 A CB 0.181 19.237 19.000 0.094 0.000 1.031 72 A HN 0.034 nan 8.150 nan 0.000 0.494 73 T N 2.514 117.173 114.554 0.175 0.000 2.892 73 T HA 0.509 4.859 4.350 -0.000 0.000 0.311 73 T C 0.111 174.924 174.700 0.188 0.000 1.033 73 T CA 0.190 62.360 62.100 0.116 0.000 0.991 73 T CB 1.140 70.051 68.868 0.071 0.000 0.981 73 T HN 1.018 nan 8.240 nan 0.000 0.457 74 A N 4.120 126.997 122.820 0.095 0.000 2.473 74 A HA 0.534 4.854 4.320 -0.000 0.000 0.282 74 A C -0.195 177.463 177.584 0.124 0.000 1.163 74 A CA -0.086 52.037 52.037 0.142 0.000 0.827 74 A CB -0.640 18.396 19.000 0.060 0.000 1.098 74 A HN 0.695 nan 8.150 nan 0.000 0.515 75 F N 3.807 123.868 119.950 0.186 0.000 2.382 75 F HA 0.386 4.913 4.527 -0.000 0.000 0.331 75 F C -1.289 174.640 175.800 0.214 0.000 1.121 75 F CA -1.392 56.736 58.000 0.212 0.000 1.183 75 F CB 1.207 40.410 39.000 0.339 0.000 1.207 75 F HN 0.417 nan 8.300 nan 0.000 0.555 76 P HA 0.052 nan 4.420 nan 0.000 0.216 76 P C -0.051 177.433 177.300 0.307 0.000 1.151 76 P CA 0.834 64.068 63.100 0.222 0.000 0.863 76 P CB 0.136 31.902 31.700 0.110 0.000 0.790 77 T N -3.284 111.406 114.554 0.226 0.000 2.940 77 T HA 0.374 4.724 4.350 -0.000 0.000 0.288 77 T C 0.740 175.233 174.700 -0.344 0.000 1.045 77 T CA -0.744 61.393 62.100 0.062 0.000 1.018 77 T CB 0.759 69.609 68.868 -0.030 0.000 1.151 77 T HN -0.199 nan 8.240 nan 0.000 0.529 78 L N 0.397 121.239 121.223 -0.635 0.000 2.109 78 L HA 0.159 4.499 4.340 -0.000 0.000 0.207 78 L C 2.549 179.203 176.870 -0.359 0.000 1.086 78 L CA 1.849 56.199 54.840 -0.817 0.000 0.760 78 L CB -1.010 40.788 42.059 -0.435 0.000 0.910 78 L HN 0.966 nan 8.230 nan 0.000 0.437 79 E N -0.964 118.934 120.200 -0.504 0.000 2.106 79 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 79 E C 2.153 178.507 176.600 -0.410 0.000 0.984 79 E CA 1.210 57.058 56.400 -0.919 0.000 0.806 79 E CB -0.029 28.821 29.700 -1.416 0.000 0.750 79 E HN 0.688 nan 8.360 nan 0.000 0.458 80 S N -0.057 115.535 115.700 -0.180 0.000 2.402 80 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 80 S C 1.869 176.499 174.600 0.050 0.000 1.021 80 S CA 0.833 59.072 58.200 0.065 0.000 0.974 80 S CB -0.567 62.783 63.200 0.251 0.000 0.800 80 S HN 0.442 nan 8.310 nan 0.000 0.484 81 F N 2.854 122.623 119.950 -0.301 0.000 2.118 81 F HA 0.299 4.826 4.527 -0.000 0.000 0.293 81 F C 2.491 177.978 175.800 -0.522 0.000 1.102 81 F CA 0.956 58.491 58.000 -0.776 0.000 1.247 81 F CB -0.818 37.892 39.000 -0.484 0.000 1.017 81 F HN 0.257 nan 8.300 nan 0.000 0.475 82 A N -1.160 121.544 122.820 -0.194 0.000 2.125 82 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 82 A C 2.249 179.711 177.584 -0.204 0.000 1.156 82 A CA 1.745 53.680 52.037 -0.170 0.000 0.671 82 A CB -1.010 18.063 19.000 0.122 0.000 0.794 82 A HN 0.451 nan 8.150 nan 0.000 0.459 83 S N -0.622 114.955 115.700 -0.205 0.000 2.492 83 S HA 0.091 4.561 4.470 -0.000 0.000 0.218 83 S C 1.298 175.822 174.600 -0.126 0.000 1.016 83 S CA 0.540 58.668 58.200 -0.121 0.000 0.916 83 S CB -0.408 62.733 63.200 -0.099 0.000 0.791 83 S HN 0.790 nan 8.310 nan 0.000 0.513 84 S N 0.528 116.109 115.700 -0.198 0.000 2.572 84 S HA 0.148 4.618 4.470 -0.000 0.000 0.267 84 S C 0.785 175.326 174.600 -0.099 0.000 1.361 84 S CA 0.090 58.234 58.200 -0.094 0.000 1.009 84 S CB 1.037 64.189 63.200 -0.079 0.000 0.888 84 S HN 0.127 nan 8.310 nan 0.000 0.553 85 S N -0.057 115.627 115.700 -0.028 0.000 2.554 85 S HA 0.151 4.621 4.470 -0.000 0.000 0.226 85 S C 1.266 175.861 174.600 -0.008 0.000 0.980 85 S CA 0.195 58.380 58.200 -0.024 0.000 0.939 85 S CB -0.661 62.538 63.200 -0.002 0.000 0.832 85 S HN 0.939 nan 8.310 nan 0.000 0.486 86 T N -0.070 114.484 114.554 0.001 0.000 3.144 86 T HA 0.421 4.771 4.350 -0.000 0.000 0.249 86 T C 0.367 175.068 174.700 0.002 0.000 1.089 86 T CA -0.135 61.985 62.100 0.033 0.000 0.989 86 T CB -0.375 68.553 68.868 0.100 0.000 0.992 86 T HN 0.282 nan 8.240 nan 0.000 0.540 87 I N 1.379 121.908 120.570 -0.068 0.000 2.378 87 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 87 I C 0.115 176.216 176.117 -0.027 0.000 0.992 87 I CA -0.789 60.463 61.300 -0.081 0.000 1.154 87 I CB 1.964 39.816 38.000 -0.248 0.000 1.315 87 I HN -0.070 nan 8.210 nan 0.000 0.448 88 D N 4.755 125.180 120.400 0.041 0.000 2.394 88 D HA 0.166 4.806 4.640 -0.000 0.000 0.226 88 D C 0.217 176.599 176.300 0.137 0.000 0.990 88 D CA 1.009 55.056 54.000 0.079 0.000 0.902 88 D CB 0.926 41.791 40.800 0.108 0.000 1.038 88 D HN 0.407 nan 8.370 nan 0.000 0.499 89 M N 1.160 120.857 119.600 0.162 0.000 2.267 89 M HA 0.365 4.845 4.480 -0.000 0.000 0.289 89 M C -1.855 174.516 176.300 0.119 0.000 1.043 89 M CA -0.458 54.963 55.300 0.202 0.000 0.928 89 M CB 2.246 35.015 32.600 0.282 0.000 1.613 89 M HN -0.296 nan 8.290 nan 0.000 0.450 90 I N 4.793 125.412 120.570 0.081 0.000 2.385 90 I HA 0.455 4.625 4.170 -0.000 0.000 0.294 90 I C -0.769 175.347 176.117 -0.000 0.000 0.988 90 I CA -0.913 60.418 61.300 0.051 0.000 1.265 90 I CB 1.812 39.841 38.000 0.049 0.000 1.388 90 I HN 0.408 nan 8.210 nan 0.000 0.480 91 V N 6.951 126.766 119.914 -0.165 0.000 2.376 91 V HA 0.336 4.456 4.120 -0.000 0.000 0.287 91 V C -0.099 175.692 176.094 -0.505 0.000 1.015 91 V CA -0.598 61.437 62.300 -0.442 0.000 0.834 91 V CB 1.437 32.700 31.823 -0.934 0.000 1.001 91 V HN 0.390 nan 8.190 nan 0.000 0.428 92 I N 4.220 124.592 120.570 -0.329 0.000 2.301 92 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 92 I C 0.864 176.805 176.117 -0.294 0.000 1.046 92 I CA -0.055 61.070 61.300 -0.291 0.000 1.282 92 I CB 0.820 38.645 38.000 -0.292 0.000 1.409 92 I HN 0.706 nan 8.210 nan 0.000 0.484 93 A N 7.915 130.602 122.820 -0.222 0.000 2.643 93 A HA 0.460 4.780 4.320 -0.000 0.000 0.295 93 A C 0.469 178.088 177.584 0.059 0.000 1.065 93 A CA -0.385 51.600 52.037 -0.086 0.000 0.986 93 A CB -0.123 18.795 19.000 -0.137 0.000 1.212 93 A HN 0.669 nan 8.150 nan 0.000 0.516 94 I N -3.904 116.716 120.570 0.084 0.000 3.210 94 I HA 0.424 4.594 4.170 -0.000 0.000 0.316 94 I C 0.110 176.312 176.117 0.142 0.000 1.067 94 I CA -1.079 60.279 61.300 0.097 0.000 1.047 94 I CB 0.307 38.343 38.000 0.060 0.000 1.352 94 I HN 0.142 nan 8.210 nan 0.000 0.565 95 Q N 0.711 120.530 119.800 0.032 0.000 2.369 95 Q HA 0.039 4.378 4.340 -0.000 0.000 0.295 95 Q C 1.132 177.034 176.000 -0.163 0.000 1.075 95 Q CA -0.261 55.516 55.803 -0.044 0.000 0.941 95 Q CB 1.161 29.792 28.738 -0.178 0.000 1.260 95 Q HN 0.565 nan 8.270 nan 0.000 0.417 96 V N 1.652 121.346 119.914 -0.368 0.000 2.407 96 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 96 V C 2.031 177.898 176.094 -0.377 0.000 1.055 96 V CA 2.084 63.899 62.300 -0.808 0.000 1.049 96 V CB -1.102 30.387 31.823 -0.558 0.000 0.662 96 V HN 0.956 nan 8.190 nan 0.000 0.455 97 A N -0.059 122.655 122.820 -0.177 0.000 2.032 97 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 97 A C 2.259 179.822 177.584 -0.034 0.000 1.165 97 A CA 2.260 54.243 52.037 -0.089 0.000 0.645 97 A CB -0.459 18.496 19.000 -0.075 0.000 0.807 97 A HN 0.546 nan 8.150 nan 0.000 0.453 98 S N -1.746 113.946 115.700 -0.013 0.000 2.557 98 S HA 0.128 4.598 4.470 -0.000 0.000 0.223 98 S C 1.160 175.859 174.600 0.166 0.000 0.969 98 S CA -0.275 57.961 58.200 0.059 0.000 0.927 98 S CB -0.386 62.830 63.200 0.026 0.000 0.806 98 S HN 0.763 nan 8.310 nan 0.000 0.489 99 H N -0.441 118.640 119.070 0.018 0.000 2.353 99 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 99 H C 1.889 177.253 175.328 0.061 0.000 1.090 99 H CA 1.632 57.698 56.048 0.029 0.000 1.327 99 H CB -0.033 29.744 29.762 0.026 0.000 1.383 99 H HN 0.412 nan 8.280 nan 0.000 0.508 100 Y N 1.828 122.181 120.300 0.089 0.000 2.163 100 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 100 Y C 2.271 178.174 175.900 0.006 0.000 1.136 100 Y CA 1.435 59.550 58.100 0.024 0.000 1.147 100 Y CB -0.050 38.408 38.460 -0.003 0.000 0.987 100 Y HN 0.146 nan 8.280 nan 0.000 0.509 101 E N -0.964 119.277 120.200 0.068 0.000 2.085 101 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 101 E C 2.169 178.733 176.600 -0.060 0.000 0.994 101 E CA 1.801 58.193 56.400 -0.013 0.000 0.801 101 E CB -0.225 29.501 29.700 0.043 0.000 0.743 101 E HN 0.317 nan 8.360 nan 0.000 0.453 102 V N 0.169 120.070 119.914 -0.021 0.000 2.331 102 V HA -0.156 3.963 4.120 -0.000 0.000 0.242 102 V C 2.225 178.278 176.094 -0.069 0.000 1.034 102 V CA 0.936 63.227 62.300 -0.016 0.000 1.027 102 V CB -0.116 31.721 31.823 0.023 0.000 0.667 102 V HN 0.109 nan 8.190 nan 0.000 0.457 103 V N -0.170 119.689 119.914 -0.092 0.000 2.295 103 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 103 V C 2.595 178.583 176.094 -0.176 0.000 1.049 103 V CA 1.910 64.142 62.300 -0.114 0.000 1.024 103 V CB -0.599 31.167 31.823 -0.095 0.000 0.648 103 V HN 0.384 nan 8.190 nan 0.000 0.447 104 M N -0.550 118.874 119.600 -0.293 0.000 2.082 104 M HA -0.126 4.354 4.480 -0.000 0.000 0.258 104 M C 0.301 176.419 176.300 -0.303 0.000 1.071 104 M CA 2.355 57.443 55.300 -0.354 0.000 1.103 104 M CB -2.767 29.477 32.600 -0.593 0.000 1.307 104 M HN 0.271 nan 8.290 nan 0.000 0.409 105 P HA -0.120 nan 4.420 nan 0.000 0.215 105 P C 2.024 179.070 177.300 -0.423 0.000 1.157 105 P CA 1.030 63.868 63.100 -0.436 0.000 0.868 105 P CB -0.286 31.230 31.700 -0.306 0.000 0.788 106 L N -1.076 120.052 121.223 -0.159 0.000 2.043 106 L HA -0.186 4.153 4.340 -0.000 0.000 0.212 106 L C 2.096 178.933 176.870 -0.054 0.000 1.075 106 L CA 1.621 56.459 54.840 -0.003 0.000 0.752 106 L CB -0.878 41.200 42.059 0.031 0.000 0.891 106 L HN -0.091 nan 8.230 nan 0.000 0.432 107 L N 0.075 121.227 121.223 -0.118 0.000 2.083 107 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 107 L C 2.481 179.274 176.870 -0.128 0.000 1.083 107 L CA 1.817 56.590 54.840 -0.111 0.000 0.752 107 L CB -1.097 40.886 42.059 -0.127 0.000 0.899 107 L HN 0.426 nan 8.230 nan 0.000 0.433 108 E N -0.587 119.484 120.200 -0.214 0.000 2.028 108 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 108 E C 2.224 178.743 176.600 -0.136 0.000 0.984 108 E CA 1.363 57.624 56.400 -0.232 0.000 0.800 108 E CB -0.437 29.040 29.700 -0.372 0.000 0.758 108 E HN 0.454 nan 8.360 nan 0.000 0.448 109 F N 0.816 120.725 119.950 -0.069 0.000 2.202 109 F HA -0.224 4.303 4.527 -0.000 0.000 0.301 109 F C 2.456 178.210 175.800 -0.076 0.000 1.082 109 F CA 0.907 58.866 58.000 -0.068 0.000 1.313 109 F CB -0.318 38.639 39.000 -0.072 0.000 1.024 109 F HN 0.120 nan 8.300 nan 0.000 0.495 110 S N -0.069 115.681 115.700 0.084 0.000 2.547 110 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 110 S C 1.605 176.196 174.600 -0.015 0.000 0.980 110 S CA 0.507 58.709 58.200 0.003 0.000 0.941 110 S CB -0.450 62.731 63.200 -0.032 0.000 0.763 110 S HN 0.393 nan 8.310 nan 0.000 0.532 111 K N 1.641 122.039 120.400 -0.003 0.000 2.209 111 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 111 K C 1.095 177.690 176.600 -0.008 0.000 1.048 111 K CA 1.419 57.698 56.287 -0.014 0.000 0.940 111 K CB -0.399 32.092 32.500 -0.014 0.000 0.729 111 K HN 0.599 nan 8.250 nan 0.000 0.451 112 N N 1.174 119.879 118.700 0.008 0.000 2.501 112 N HA -0.084 4.656 4.740 -0.000 0.000 0.195 112 N C -0.120 175.378 175.510 -0.019 0.000 1.213 112 N CA -0.078 52.973 53.050 0.001 0.000 0.864 112 N CB 0.059 38.554 38.487 0.012 0.000 0.999 112 N HN 0.050 nan 8.380 nan 0.000 0.454 113 N N 0.510 119.192 118.700 -0.031 0.000 2.531 113 N HA 0.230 4.970 4.740 -0.000 0.000 0.268 113 N C -2.359 173.126 175.510 -0.041 0.000 1.023 113 N CA -2.309 50.714 53.050 -0.045 0.000 0.896 113 N CB 1.513 39.955 38.487 -0.075 0.000 1.233 113 N HN -0.185 nan 8.380 nan 0.000 0.512 114 P HA 0.141 nan 4.420 nan 0.000 0.233 114 P C 0.054 177.334 177.300 -0.033 0.000 1.167 114 P CA 0.833 63.915 63.100 -0.030 0.000 0.770 114 P CB 0.332 32.020 31.700 -0.019 0.000 0.837 115 N N -1.053 117.627 118.700 -0.033 0.000 2.373 115 N HA 0.039 4.779 4.740 -0.000 0.000 0.181 115 N C 0.137 175.622 175.510 -0.042 0.000 1.082 115 N CA -0.440 52.594 53.050 -0.027 0.000 0.885 115 N CB -0.078 38.403 38.487 -0.009 0.000 0.977 115 N HN 0.023 nan 8.380 nan 0.000 0.462 116 L N 1.933 123.120 121.223 -0.060 0.000 2.584 116 L HA -0.046 4.294 4.340 -0.000 0.000 0.272 116 L C 0.671 177.468 176.870 -0.122 0.000 1.195 116 L CA 1.051 55.846 54.840 -0.074 0.000 0.920 116 L CB 0.378 42.391 42.059 -0.076 0.000 1.173 116 L HN -0.024 nan 8.230 nan 0.000 0.489 117 K N 4.018 124.310 120.400 -0.181 0.000 2.464 117 K HA 0.220 4.540 4.320 -0.000 0.000 0.206 117 K C -1.071 175.059 176.600 -0.783 0.000 1.186 117 K CA 0.026 56.027 56.287 -0.476 0.000 0.990 117 K CB 0.700 32.859 32.500 -0.568 0.000 1.003 117 K HN 0.507 nan 8.250 nan 0.000 0.562 118 Y N 0.661 120.969 120.300 0.013 0.000 2.362 118 Y HA 0.321 4.871 4.550 -0.000 0.000 0.326 118 Y C -1.136 174.757 175.900 -0.010 0.000 1.083 118 Y CA -1.272 56.826 58.100 -0.004 0.000 1.073 118 Y CB 1.642 40.100 38.460 -0.003 0.000 1.211 118 Y HN -0.200 nan 8.280 nan 0.000 0.433 119 L N 5.117 126.405 121.223 0.109 0.000 2.287 119 L HA 0.560 4.900 4.340 -0.000 0.000 0.287 119 L C -1.680 175.257 176.870 0.111 0.000 1.022 119 L CA -0.749 54.138 54.840 0.078 0.000 0.814 119 L CB 0.522 42.591 42.059 0.016 0.000 1.217 119 L HN 0.656 nan 8.230 nan 0.000 0.420 120 F N 5.900 125.812 119.950 -0.063 0.000 2.477 120 F HA 0.719 5.245 4.527 -0.000 0.000 0.335 120 F C -1.086 174.655 175.800 -0.098 0.000 1.130 120 F CA -0.848 57.095 58.000 -0.096 0.000 0.948 120 F CB 1.583 40.484 39.000 -0.165 0.000 1.154 120 F HN 0.251 nan 8.300 nan 0.000 0.439 121 V N 4.616 124.840 119.914 0.517 0.000 2.735 121 V HA 0.259 4.379 4.120 -0.000 0.000 0.310 121 V C -0.517 175.766 176.094 0.316 0.000 1.061 121 V CA -0.875 61.546 62.300 0.200 0.000 0.913 121 V CB 1.999 33.865 31.823 0.071 0.000 1.005 121 V HN 0.702 nan 8.190 nan 0.000 0.428 122 E N 3.293 123.609 120.200 0.195 0.000 2.366 122 E HA 0.137 4.487 4.350 -0.000 0.000 0.266 122 E C -0.647 176.173 176.600 0.367 0.000 1.051 122 E CA -0.217 56.362 56.400 0.297 0.000 0.884 122 E CB 0.851 30.679 29.700 0.213 0.000 1.006 122 E HN 0.649 nan 8.360 nan 0.000 0.417 123 W N 3.927 125.326 121.300 0.165 0.000 2.253 123 W HA 0.507 5.167 4.660 -0.000 0.000 0.348 123 W C -0.438 176.085 176.519 0.006 0.000 1.229 123 W CA -0.540 56.843 57.345 0.063 0.000 1.335 123 W CB 0.465 29.873 29.460 -0.087 0.000 1.165 123 W HN 0.724 nan 8.180 nan 0.000 0.631 124 A N 3.316 125.225 122.820 -1.519 0.000 2.415 124 A HA -0.246 4.074 4.320 -0.000 0.000 0.290 124 A C 0.574 177.917 177.584 -0.401 0.000 0.912 124 A CA 0.965 52.133 52.037 -1.447 0.000 1.181 124 A CB -0.181 18.206 19.000 -1.021 0.000 0.728 124 A HN 0.914 nan 8.150 nan 0.000 0.348 125 L N 2.495 123.661 121.223 -0.096 0.000 2.131 125 L HA 0.460 4.800 4.340 -0.000 0.000 0.206 125 L C 1.182 178.177 176.870 0.208 0.000 1.087 125 L CA 2.654 57.647 54.840 0.255 0.000 0.767 125 L CB -0.552 41.711 42.059 0.340 0.000 0.917 125 L HN 1.319 nan 8.230 nan 0.000 0.441 126 A N -3.124 119.706 122.820 0.017 0.000 2.534 126 A HA 0.417 4.737 4.320 -0.000 0.000 0.300 126 A C 0.412 177.902 177.584 -0.157 0.000 1.223 126 A CA 0.108 52.086 52.037 -0.099 0.000 0.666 126 A CB 0.142 19.039 19.000 -0.171 0.000 1.316 126 A HN 0.016 nan 8.150 nan 0.000 0.468 127 C N 0.958 120.160 119.300 -0.164 0.000 2.799 127 C HA 0.553 5.013 4.460 -0.000 0.000 0.267 127 C C 0.958 175.858 174.990 -0.151 0.000 1.257 127 C CA 0.623 59.554 59.018 -0.145 0.000 1.702 127 C CB -1.490 26.171 27.740 -0.132 0.000 1.934 127 C HN 0.983 nan 8.230 nan 0.000 0.594 128 S N -1.552 114.028 115.700 -0.200 0.000 2.567 128 S HA 0.345 4.815 4.470 -0.000 0.000 0.270 128 S C 0.098 174.559 174.600 -0.231 0.000 1.152 128 S CA -0.613 57.481 58.200 -0.176 0.000 0.835 128 S CB 0.481 63.579 63.200 -0.171 0.000 1.115 128 S HN 0.064 nan 8.310 nan 0.000 0.459 129 L N 0.803 121.950 121.223 -0.128 0.000 2.021 129 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 129 L C 1.828 178.622 176.870 -0.126 0.000 1.074 129 L CA 2.341 57.118 54.840 -0.104 0.000 0.760 129 L CB -0.698 41.356 42.059 -0.007 0.000 0.889 129 L HN 0.838 nan 8.230 nan 0.000 0.433 130 D N -0.522 119.806 120.400 -0.119 0.000 2.087 130 D HA -0.247 4.393 4.640 -0.000 0.000 0.192 130 D C 2.167 178.374 176.300 -0.155 0.000 0.993 130 D CA 1.421 55.353 54.000 -0.114 0.000 0.828 130 D CB -0.228 40.498 40.800 -0.122 0.000 0.968 130 D HN 0.465 nan 8.370 nan 0.000 0.448 131 Q N 0.253 119.895 119.800 -0.264 0.000 2.152 131 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 131 Q C 2.190 178.116 176.000 -0.124 0.000 0.985 131 Q CA 1.493 57.084 55.803 -0.354 0.000 0.863 131 Q CB -0.147 28.321 28.738 -0.450 0.000 0.904 131 Q HN 0.231 nan 8.270 nan 0.000 0.422 132 A N 1.261 123.966 122.820 -0.193 0.000 1.877 132 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 132 A C 1.956 179.550 177.584 0.017 0.000 1.186 132 A CA 1.384 53.324 52.037 -0.163 0.000 0.620 132 A CB -0.366 18.370 19.000 -0.440 0.000 0.822 132 A HN 0.237 nan 8.150 nan 0.000 0.443 133 E N 0.248 120.460 120.200 0.020 0.000 2.077 133 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 133 E C 2.414 179.110 176.600 0.160 0.000 0.989 133 E CA 1.378 57.846 56.400 0.113 0.000 0.800 133 E CB -0.455 29.295 29.700 0.084 0.000 0.746 133 E HN 0.578 nan 8.360 nan 0.000 0.452 134 S N 1.220 116.993 115.700 0.122 0.000 2.351 134 S HA -0.144 4.326 4.470 -0.000 0.000 0.220 134 S C 2.188 176.893 174.600 0.175 0.000 1.035 134 S CA 1.067 59.369 58.200 0.169 0.000 1.031 134 S CB -0.321 63.037 63.200 0.263 0.000 0.928 134 S HN 0.226 nan 8.310 nan 0.000 0.433 135 I N 0.143 120.835 120.570 0.203 0.000 2.163 135 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 135 I C 2.327 178.501 176.117 0.096 0.000 1.085 135 I CA 1.753 63.136 61.300 0.138 0.000 1.347 135 I CB -0.604 37.490 38.000 0.157 0.000 1.044 135 I HN 0.299 nan 8.210 nan 0.000 0.408 136 Y N 2.058 122.383 120.300 0.041 0.000 2.097 136 Y HA -0.337 4.213 4.550 -0.000 0.000 0.282 136 Y C 2.699 178.611 175.900 0.020 0.000 1.152 136 Y CA 2.083 60.193 58.100 0.015 0.000 1.136 136 Y CB -0.326 38.132 38.460 -0.004 0.000 0.975 136 Y HN -0.021 nan 8.280 nan 0.000 0.498 137 K N 0.027 120.469 120.400 0.070 0.000 2.009 137 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 137 K C 2.291 178.825 176.600 -0.109 0.000 1.049 137 K CA 1.549 57.834 56.287 -0.004 0.000 0.929 137 K CB -0.586 31.983 32.500 0.114 0.000 0.714 137 K HN 0.411 nan 8.250 nan 0.000 0.440 138 A N 0.590 123.372 122.820 -0.063 0.000 1.986 138 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 138 A C 2.193 179.696 177.584 -0.135 0.000 1.171 138 A CA 2.122 54.106 52.037 -0.088 0.000 0.640 138 A CB -0.659 18.294 19.000 -0.078 0.000 0.811 138 A HN 0.528 nan 8.150 nan 0.000 0.451 139 A N -0.692 122.016 122.820 -0.187 0.000 1.911 139 A HA 0.403 4.723 4.320 -0.000 0.000 0.212 139 A C 2.457 179.875 177.584 -0.275 0.000 1.189 139 A CA 1.401 53.313 52.037 -0.208 0.000 0.639 139 A CB -0.892 17.992 19.000 -0.194 0.000 0.839 139 A HN 0.979 nan 8.150 nan 0.000 0.449 140 A N 0.961 123.513 122.820 -0.448 0.000 1.933 140 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 140 A C 1.893 179.354 177.584 -0.205 0.000 1.175 140 A CA 2.054 53.838 52.037 -0.422 0.000 0.628 140 A CB -0.515 18.108 19.000 -0.628 0.000 0.814 140 A HN 0.714 nan 8.150 nan 0.000 0.444 141 E N -0.127 119.977 120.200 -0.159 0.000 2.158 141 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 141 E C 1.872 178.420 176.600 -0.088 0.000 0.982 141 E CA 1.297 57.642 56.400 -0.093 0.000 0.823 141 E CB -0.315 29.344 29.700 -0.068 0.000 0.766 141 E HN 0.422 nan 8.360 nan 0.000 0.468 142 R N 1.156 121.593 120.500 -0.105 0.000 2.152 142 R HA 0.018 4.358 4.340 -0.000 0.000 0.232 142 R C 1.313 177.560 176.300 -0.088 0.000 1.117 142 R CA 1.462 57.507 56.100 -0.092 0.000 0.981 142 R CB -0.756 29.485 30.300 -0.099 0.000 0.870 142 R HN 0.404 nan 8.270 nan 0.000 0.451 143 G N -0.302 108.437 108.800 -0.103 0.000 2.171 143 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.238 143 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.238 143 G C -0.120 174.720 174.900 -0.100 0.000 1.039 143 G CA 0.244 45.289 45.100 -0.092 0.000 0.759 143 G HN 0.624 nan 8.290 nan 0.000 0.501 144 V N -2.883 116.962 119.914 -0.115 0.000 2.732 144 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 144 V C 0.435 176.454 176.094 -0.125 0.000 1.053 144 V CA -1.287 60.939 62.300 -0.124 0.000 0.957 144 V CB 1.966 33.723 31.823 -0.110 0.000 1.018 144 V HN 0.423 nan 8.190 nan 0.000 0.452 145 Q N 3.057 122.779 119.800 -0.130 0.000 2.281 145 Q HA 0.377 4.716 4.340 -0.000 0.000 0.267 145 Q C 0.240 176.228 176.000 -0.021 0.000 1.053 145 Q CA 0.480 56.226 55.803 -0.095 0.000 0.905 145 Q CB 0.274 29.027 28.738 0.025 0.000 1.195 145 Q HN 1.176 nan 8.270 nan 0.000 0.398 146 T N 1.574 116.084 114.554 -0.074 0.000 2.918 146 T HA 0.765 5.114 4.350 -0.000 0.000 0.283 146 T C 0.081 174.770 174.700 -0.018 0.000 1.001 146 T CA -0.726 61.356 62.100 -0.030 0.000 1.041 146 T CB 0.753 69.608 68.868 -0.023 0.000 1.028 146 T HN 0.524 nan 8.240 nan 0.000 0.511 147 I N 1.134 121.657 120.570 -0.080 0.000 2.656 147 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 147 I C -1.293 174.721 176.117 -0.172 0.000 1.144 147 I CA -1.099 60.051 61.300 -0.250 0.000 1.038 147 I CB 2.279 39.770 38.000 -0.849 0.000 1.244 147 I HN 0.619 nan 8.210 nan 0.000 0.420 148 I N 3.298 123.819 120.570 -0.081 0.000 2.509 148 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 148 I C 0.538 176.766 176.117 0.184 0.000 1.020 148 I CA 0.144 61.524 61.300 0.133 0.000 1.088 148 I CB 2.251 40.356 38.000 0.175 0.000 1.267 148 I HN 0.531 nan 8.210 nan 0.000 0.430 149 S N 7.298 123.269 115.700 0.453 0.000 3.593 149 S HA 0.248 4.718 4.470 -0.000 0.000 0.224 149 S C 0.328 175.144 174.600 0.360 0.000 1.333 149 S CA -0.288 58.208 58.200 0.493 0.000 1.164 149 S CB -1.108 62.427 63.200 0.559 0.000 1.281 149 S HN 0.514 nan 8.310 nan 0.000 0.457 150 L N 3.093 124.434 121.223 0.197 0.000 2.480 150 L HA 0.168 4.508 4.340 -0.000 0.000 0.243 150 L C 1.273 178.202 176.870 0.098 0.000 1.315 150 L CA -0.438 54.475 54.840 0.121 0.000 1.231 150 L CB 0.055 42.057 42.059 -0.095 0.000 1.444 150 L HN 0.463 nan 8.230 nan 0.000 0.409 151 Q N 0.173 120.064 119.800 0.153 0.000 2.364 151 Q HA -0.124 4.216 4.340 -0.000 0.000 0.209 151 Q C 2.212 178.262 176.000 0.085 0.000 0.977 151 Q CA 1.112 56.984 55.803 0.116 0.000 0.885 151 Q CB -0.336 28.490 28.738 0.148 0.000 0.941 151 Q HN 0.643 nan 8.270 nan 0.000 0.464 152 G N 1.781 110.620 108.800 0.065 0.000 2.545 152 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.222 152 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.222 152 G C 1.274 176.212 174.900 0.063 0.000 1.126 152 G CA 0.788 45.930 45.100 0.070 0.000 0.754 152 G HN 0.311 nan 8.290 nan 0.000 0.583 153 R N -0.127 120.352 120.500 -0.035 0.000 2.357 153 R HA 0.050 4.390 4.340 -0.000 0.000 0.202 153 R C 1.043 177.366 176.300 0.038 0.000 1.047 153 R CA 0.582 56.595 56.100 -0.145 0.000 1.034 153 R CB 0.088 30.072 30.300 -0.527 0.000 0.875 153 R HN 0.184 nan 8.270 nan 0.000 0.473 154 K N -0.586 119.871 120.400 0.095 0.000 2.477 154 K HA 0.117 4.436 4.320 -0.000 0.000 0.208 154 K C 0.148 176.838 176.600 0.149 0.000 1.117 154 K CA -0.019 56.349 56.287 0.135 0.000 1.039 154 K CB 1.158 33.739 32.500 0.135 0.000 0.937 154 K HN -0.136 nan 8.250 nan 0.000 0.570 155 S N 2.968 118.764 115.700 0.159 0.000 2.544 155 S HA 0.062 4.532 4.470 -0.000 0.000 0.290 155 S C -1.666 172.971 174.600 0.061 0.000 1.276 155 S CA -1.036 57.264 58.200 0.167 0.000 1.075 155 S CB 0.774 64.116 63.200 0.237 0.000 0.849 155 S HN -0.058 nan 8.310 nan 0.000 0.494 156 P HA -0.116 nan 4.420 nan 0.000 0.216 156 P C 0.525 177.733 177.300 -0.154 0.000 1.150 156 P CA 1.464 64.421 63.100 -0.238 0.000 0.843 156 P CB -0.032 31.331 31.700 -0.562 0.000 0.787 157 Y N -1.329 119.014 120.300 0.071 0.000 2.181 157 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 157 Y C 2.159 178.104 175.900 0.075 0.000 1.146 157 Y CA 0.362 58.528 58.100 0.110 0.000 1.164 157 Y CB -1.101 37.430 38.460 0.119 0.000 0.982 157 Y HN -0.136 nan 8.280 nan 0.000 0.515 158 I N -0.210 120.500 120.570 0.234 0.000 2.394 158 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 158 I C 2.048 178.254 176.117 0.148 0.000 1.136 158 I CA 1.351 62.760 61.300 0.181 0.000 1.425 158 I CB -0.646 37.473 38.000 0.199 0.000 1.079 158 I HN 0.217 nan 8.210 nan 0.000 0.425 159 L N -0.994 120.313 121.223 0.140 0.000 2.131 159 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 159 L C 2.684 179.591 176.870 0.062 0.000 1.087 159 L CA 0.683 55.620 54.840 0.161 0.000 0.767 159 L CB -0.519 41.632 42.059 0.154 0.000 0.917 159 L HN 0.093 nan 8.230 nan 0.000 0.441 160 R N 0.470 120.944 120.500 -0.044 0.000 2.070 160 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 160 R C 2.319 178.509 176.300 -0.183 0.000 1.137 160 R CA 1.655 57.643 56.100 -0.188 0.000 0.945 160 R CB -0.779 29.334 30.300 -0.311 0.000 0.845 160 R HN 0.340 nan 8.270 nan 0.000 0.430 161 A N 1.192 123.955 122.820 -0.095 0.000 1.948 161 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 161 A C 2.205 179.739 177.584 -0.083 0.000 1.177 161 A CA 1.958 53.941 52.037 -0.091 0.000 0.636 161 A CB -0.420 18.575 19.000 -0.008 0.000 0.815 161 A HN 0.328 nan 8.150 nan 0.000 0.449 162 K N -0.341 120.039 120.400 -0.033 0.000 2.025 162 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 162 K C 1.969 178.614 176.600 0.077 0.000 1.049 162 K CA 1.491 57.753 56.287 -0.041 0.000 0.933 162 K CB -0.196 32.256 32.500 -0.081 0.000 0.714 162 K HN 0.625 nan 8.250 nan 0.000 0.438 163 E N 0.669 120.937 120.200 0.113 0.000 2.049 163 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 163 E C 2.136 178.701 176.600 -0.058 0.000 1.007 163 E CA 1.576 57.990 56.400 0.024 0.000 0.809 163 E CB -0.158 29.442 29.700 -0.166 0.000 0.749 163 E HN 0.299 nan 8.360 nan 0.000 0.450 164 L N 0.626 121.748 121.223 -0.168 0.000 1.994 164 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 164 L C 2.562 179.418 176.870 -0.024 0.000 1.071 164 L CA 1.094 55.816 54.840 -0.198 0.000 0.745 164 L CB -0.418 41.413 42.059 -0.381 0.000 0.892 164 L HN 0.168 nan 8.230 nan 0.000 0.431 165 I N -0.241 120.304 120.570 -0.041 0.000 2.208 165 I HA -0.292 3.877 4.170 -0.000 0.000 0.245 165 I C 2.682 178.788 176.117 -0.019 0.000 1.097 165 I CA 1.705 62.990 61.300 -0.024 0.000 1.363 165 I CB -0.350 37.605 38.000 -0.074 0.000 1.051 165 I HN 0.362 nan 8.210 nan 0.000 0.413 166 S N -0.116 115.573 115.700 -0.018 0.000 2.522 166 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 166 S C 1.573 176.189 174.600 0.028 0.000 0.986 166 S CA 0.418 58.615 58.200 -0.006 0.000 0.929 166 S CB -0.238 62.976 63.200 0.024 0.000 0.769 166 S HN 0.526 nan 8.310 nan 0.000 0.529 167 Q N 0.599 120.426 119.800 0.045 0.000 2.222 167 Q HA 0.364 4.704 4.340 -0.000 0.000 0.206 167 Q C 0.999 177.049 176.000 0.084 0.000 0.877 167 Q CA 0.103 55.943 55.803 0.062 0.000 0.958 167 Q CB 0.235 29.015 28.738 0.070 0.000 1.075 167 Q HN 0.711 nan 8.270 nan 0.000 0.483 168 G N 0.601 109.441 108.800 0.066 0.000 2.179 168 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.257 168 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.257 168 G C 0.274 175.222 174.900 0.081 0.000 1.010 168 G CA 0.578 45.709 45.100 0.052 0.000 0.736 168 G HN 0.567 nan 8.290 nan 0.000 0.513 169 Y N 0.469 120.770 120.300 0.000 0.000 2.293 169 Y HA 0.098 4.648 4.550 -0.000 0.000 0.291 169 Y C 2.543 178.467 175.900 0.040 0.000 1.137 169 Y CA 1.994 60.107 58.100 0.022 0.000 1.202 169 Y CB 0.128 38.601 38.460 0.022 0.000 0.990 169 Y HN 0.587 nan 8.280 nan 0.000 0.537 170 I N -2.429 118.262 120.570 0.203 0.000 3.941 170 I HA 0.494 4.664 4.170 -0.000 0.000 0.335 170 I C 1.014 177.168 176.117 0.063 0.000 1.402 170 I CA 0.251 61.633 61.300 0.137 0.000 1.112 170 I CB -0.400 37.683 38.000 0.139 0.000 1.043 170 I HN 0.172 nan 8.210 nan 0.000 0.395 171 G N 1.858 110.681 108.800 0.038 0.000 2.601 171 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 171 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 171 G C -0.730 174.178 174.900 0.013 0.000 1.294 171 G CA 0.038 45.147 45.100 0.015 0.000 0.912 171 G HN 0.458 nan 8.290 nan 0.000 0.574 172 D N 0.085 120.487 120.400 0.005 0.000 2.362 172 D HA 0.413 5.053 4.640 -0.000 0.000 0.242 172 D C 0.959 177.261 176.300 0.003 0.000 1.132 172 D CA 0.150 54.148 54.000 -0.003 0.000 0.907 172 D CB 0.735 41.532 40.800 -0.005 0.000 1.195 172 D HN 0.494 nan 8.370 nan 0.000 0.429 173 I N 2.264 122.828 120.570 -0.010 0.000 2.441 173 I HA 0.002 4.172 4.170 -0.000 0.000 0.287 173 I C 1.755 177.881 176.117 0.014 0.000 1.049 173 I CA -0.246 61.053 61.300 -0.001 0.000 1.381 173 I CB 0.737 38.718 38.000 -0.031 0.000 1.409 173 I HN 0.311 nan 8.210 nan 0.000 0.523 174 N N 3.764 122.491 118.700 0.044 0.000 2.428 174 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 174 N C 0.173 175.721 175.510 0.064 0.000 1.028 174 N CA 0.725 53.805 53.050 0.050 0.000 0.877 174 N CB 0.644 39.165 38.487 0.058 0.000 1.064 174 N HN 0.754 nan 8.380 nan 0.000 0.434 175 S N -0.729 115.036 115.700 0.108 0.000 2.615 175 S HA 0.640 5.110 4.470 -0.000 0.000 0.269 175 S C -1.136 173.554 174.600 0.149 0.000 1.161 175 S CA -0.896 57.379 58.200 0.125 0.000 0.817 175 S CB 1.773 65.052 63.200 0.132 0.000 1.131 175 S HN 0.067 nan 8.310 nan 0.000 0.467 176 I N 0.774 121.421 120.570 0.128 0.000 2.692 176 I HA 0.512 4.682 4.170 -0.000 0.000 0.293 176 I C -1.401 174.783 176.117 0.112 0.000 1.200 176 I CA -0.528 60.814 61.300 0.070 0.000 1.036 176 I CB 2.450 40.475 38.000 0.043 0.000 1.258 176 I HN 0.671 nan 8.210 nan 0.000 0.421 177 E N 5.714 125.961 120.200 0.079 0.000 2.256 177 E HA 0.738 5.088 4.350 -0.000 0.000 0.267 177 E C -1.180 175.454 176.600 0.057 0.000 0.892 177 E CA -0.481 55.976 56.400 0.095 0.000 0.775 177 E CB 3.000 32.764 29.700 0.107 0.000 1.207 177 E HN 0.360 nan 8.360 nan 0.000 0.420 178 I N 1.073 121.682 120.570 0.065 0.000 2.769 178 I HA 0.798 4.968 4.170 -0.000 0.000 0.298 178 I C -1.124 174.922 176.117 -0.118 0.000 1.128 178 I CA -1.111 60.192 61.300 0.005 0.000 1.031 178 I CB 2.121 40.179 38.000 0.097 0.000 1.235 178 I HN 0.571 nan 8.210 nan 0.000 0.423 179 A N 3.262 125.924 122.820 -0.263 0.000 2.459 179 A HA 0.898 5.218 4.320 -0.000 0.000 0.296 179 A C -0.738 176.481 177.584 -0.609 0.000 1.039 179 A CA -0.375 51.407 52.037 -0.426 0.000 0.698 179 A CB 1.835 20.702 19.000 -0.221 0.000 1.261 179 A HN 0.891 nan 8.150 nan 0.000 0.405 180 G N 0.573 108.768 108.800 -1.008 0.000 2.725 180 G HA2 0.611 4.571 3.960 -0.000 0.000 0.288 180 G HA3 0.611 4.571 3.960 -0.000 0.000 0.288 180 G C -1.699 172.995 174.900 -0.342 0.000 1.399 180 G CA -0.571 44.092 45.100 -0.728 0.000 0.859 180 G HN 0.673 nan 8.290 nan 0.000 0.479 181 N N -0.692 117.890 118.700 -0.197 0.000 2.430 181 N HA 0.319 5.058 4.740 -0.000 0.000 0.290 181 N C 1.028 176.305 175.510 -0.389 0.000 1.063 181 N CA 0.090 53.006 53.050 -0.222 0.000 0.883 181 N CB 2.115 40.446 38.487 -0.259 0.000 1.465 181 N HN 0.607 nan 8.380 nan 0.000 0.493 182 G N 1.165 109.851 108.800 -0.190 0.000 2.484 182 G HA2 0.127 4.087 3.960 -0.000 0.000 0.218 182 G HA3 0.127 4.087 3.960 -0.000 0.000 0.218 182 G C 1.015 175.620 174.900 -0.490 0.000 1.130 182 G CA 1.061 46.062 45.100 -0.165 0.000 0.784 182 G HN 0.971 nan 8.290 nan 0.000 0.543 183 G N -0.470 108.003 108.800 -0.545 0.000 3.757 183 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.215 183 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.215 183 G C 1.160 175.723 174.900 -0.562 0.000 1.411 183 G CA 0.509 45.155 45.100 -0.756 0.000 0.896 183 G HN 0.572 nan 8.290 nan 0.000 0.581 184 W N 0.464 121.576 121.300 -0.313 0.000 3.077 184 W HA 0.560 5.220 4.660 -0.000 0.000 0.266 184 W C 1.038 177.380 176.519 -0.296 0.000 1.300 184 W CA -0.180 56.926 57.345 -0.399 0.000 1.586 184 W CB 0.127 29.180 29.460 -0.679 0.000 1.103 184 W HN 0.306 nan 8.180 nan 0.000 0.652 185 Y N 1.030 121.480 120.300 0.251 0.000 2.839 185 Y HA 0.487 5.037 4.550 -0.000 0.000 0.361 185 Y C 1.246 177.191 175.900 0.076 0.000 1.008 185 Y CA -0.808 57.413 58.100 0.201 0.000 1.534 185 Y CB -0.418 38.130 38.460 0.146 0.000 1.395 185 Y HN -0.137 nan 8.280 nan 0.000 0.534 186 G N -0.926 107.968 108.800 0.156 0.000 2.641 186 G HA2 0.061 4.021 3.960 -0.000 0.000 0.239 186 G HA3 0.061 4.021 3.960 -0.000 0.000 0.239 186 G C -0.058 174.842 174.900 -0.000 0.000 1.402 186 G CA -0.371 44.763 45.100 0.056 0.000 1.046 186 G HN 0.324 nan 8.290 nan 0.000 0.565 187 Y N 0.043 120.404 120.300 0.101 0.000 2.519 187 Y HA 0.208 4.758 4.550 -0.000 0.000 0.287 187 Y C 1.281 177.220 175.900 0.066 0.000 1.128 187 Y CA 0.600 58.748 58.100 0.080 0.000 1.282 187 Y CB 0.319 38.813 38.460 0.058 0.000 1.027 187 Y HN 0.272 nan 8.280 nan 0.000 0.551 188 E N 0.259 120.580 120.200 0.202 0.000 2.256 188 E HA 0.478 4.828 4.350 -0.000 0.000 0.267 188 E C -0.742 175.915 176.600 0.095 0.000 0.892 188 E CA -1.060 55.416 56.400 0.127 0.000 0.775 188 E CB 2.380 32.151 29.700 0.117 0.000 1.207 188 E HN -0.057 nan 8.360 nan 0.000 0.420 189 R N 2.548 123.066 120.500 0.030 0.000 2.575 189 R HA 0.402 4.742 4.340 -0.000 0.000 0.293 189 R C -2.801 173.495 176.300 -0.006 0.000 0.983 189 R CA -2.161 53.929 56.100 -0.017 0.000 0.887 189 R CB 1.570 31.731 30.300 -0.232 0.000 1.184 189 R HN 0.250 nan 8.270 nan 0.000 0.445 190 P HA 0.015 nan 4.420 nan 0.000 0.275 190 P C 0.713 178.010 177.300 -0.005 0.000 1.227 190 P CA -0.381 62.733 63.100 0.023 0.000 0.781 190 P CB 0.961 32.688 31.700 0.045 0.000 0.906 191 V N 2.175 122.087 119.914 -0.003 0.000 2.594 191 V HA -0.193 3.927 4.120 -0.000 0.000 0.253 191 V C 1.787 177.880 176.094 -0.003 0.000 1.069 191 V CA 1.553 63.847 62.300 -0.009 0.000 1.082 191 V CB -1.195 30.626 31.823 -0.003 0.000 0.680 191 V HN 0.529 nan 8.190 nan 0.000 0.469 192 K N 1.289 121.691 120.400 0.003 0.000 2.432 192 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 192 K C 0.923 177.526 176.600 0.004 0.000 1.038 192 K CA 0.403 56.693 56.287 0.004 0.000 0.986 192 K CB -0.102 32.399 32.500 0.002 0.000 0.782 192 K HN 0.670 nan 8.250 nan 0.000 0.485 193 S N 2.737 118.442 115.700 0.007 0.000 2.489 193 S HA 0.317 4.787 4.470 -0.000 0.000 0.277 193 S C -2.552 172.097 174.600 0.082 0.000 1.230 193 S CA -1.605 56.606 58.200 0.019 0.000 1.053 193 S CB 0.901 64.131 63.200 0.050 0.000 0.955 193 S HN -0.056 nan 8.310 nan 0.000 0.488 194 P HA 0.096 nan 4.420 nan 0.000 0.264 194 P C 0.492 177.902 177.300 0.183 0.000 1.193 194 P CA -0.413 62.775 63.100 0.146 0.000 0.763 194 P CB 0.350 32.196 31.700 0.244 0.000 0.810 195 K N 2.433 122.961 120.400 0.212 0.000 2.574 195 K HA -0.161 4.159 4.320 -0.000 0.000 0.193 195 K C 1.268 178.030 176.600 0.270 0.000 1.035 195 K CA 1.017 57.456 56.287 0.252 0.000 0.982 195 K CB -0.761 31.823 32.500 0.141 0.000 0.795 195 K HN 0.515 nan 8.250 nan 0.000 0.491 196 Y N 0.464 120.838 120.300 0.123 0.000 2.457 196 Y HA 0.100 4.650 4.550 -0.000 0.000 0.292 196 Y C 1.707 177.620 175.900 0.022 0.000 1.125 196 Y CA 0.018 58.153 58.100 0.057 0.000 1.254 196 Y CB -0.276 38.190 38.460 0.010 0.000 1.012 196 Y HN 0.148 nan 8.280 nan 0.000 0.555 197 I N -1.954 118.208 120.570 -0.680 0.000 3.564 197 I HA 0.025 4.195 4.170 -0.000 0.000 0.294 197 I C 0.251 176.136 176.117 -0.387 0.000 1.289 197 I CA 0.720 61.638 61.300 -0.637 0.000 1.325 197 I CB -0.426 37.046 38.000 -0.880 0.000 1.039 197 I HN 0.151 nan 8.210 nan 0.000 0.474 198 Y N 1.202 121.528 120.300 0.044 0.000 2.481 198 Y HA 0.416 4.966 4.550 -0.000 0.000 0.247 198 Y C 0.411 176.345 175.900 0.056 0.000 1.151 198 Y CA -0.531 57.647 58.100 0.130 0.000 1.238 198 Y CB 0.403 38.940 38.460 0.129 0.000 1.179 198 Y HN 0.199 nan 8.280 nan 0.000 0.524 199 E N 1.210 121.499 120.200 0.148 0.000 2.191 199 E HA 0.286 4.636 4.350 -0.000 0.000 0.274 199 E C -0.638 175.985 176.600 0.039 0.000 0.948 199 E CA -0.860 55.597 56.400 0.096 0.000 0.802 199 E CB 2.344 32.106 29.700 0.104 0.000 1.137 199 E HN 0.131 nan 8.360 nan 0.000 0.397 200 I N 1.314 121.891 120.570 0.013 0.000 2.892 200 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 200 I C 1.082 177.177 176.117 -0.036 0.000 1.205 200 I CA 1.357 62.640 61.300 -0.029 0.000 1.409 200 I CB 0.274 38.250 38.000 -0.040 0.000 1.367 200 I HN 0.861 nan 8.210 nan 0.000 0.597 201 G N 4.583 113.340 108.800 -0.071 0.000 2.176 201 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 201 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 201 G C 0.476 175.341 174.900 -0.058 0.000 0.979 201 G CA 0.574 45.628 45.100 -0.077 0.000 0.641 201 G HN 0.785 nan 8.290 nan 0.000 0.530 202 N N 0.509 119.192 118.700 -0.030 0.000 2.268 202 N HA 0.403 5.143 4.740 -0.000 0.000 0.204 202 N C 1.660 177.145 175.510 -0.041 0.000 1.124 202 N CA 0.563 53.612 53.050 -0.001 0.000 0.838 202 N CB 0.180 38.727 38.487 0.101 0.000 0.994 202 N HN 1.169 nan 8.380 nan 0.000 0.489 203 G N 0.525 109.276 108.800 -0.082 0.000 2.155 203 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 203 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 203 G C -0.191 174.629 174.900 -0.133 0.000 0.983 203 G CA 0.157 45.180 45.100 -0.128 0.000 0.676 203 G HN 0.224 nan 8.290 nan 0.000 0.528 204 V N 1.224 121.098 119.914 -0.068 0.000 2.577 204 V HA 0.703 4.823 4.120 -0.000 0.000 0.303 204 V C -0.384 175.718 176.094 0.012 0.000 1.042 204 V CA 0.227 62.507 62.300 -0.034 0.000 0.872 204 V CB 2.104 33.907 31.823 -0.034 0.000 0.998 204 V HN 0.827 nan 8.190 nan 0.000 0.423 205 D N 3.166 123.607 120.400 0.069 0.000 2.808 205 D HA 0.132 4.772 4.640 -0.000 0.000 0.294 205 D C 0.332 176.685 176.300 0.089 0.000 1.278 205 D CA -0.800 53.206 54.000 0.011 0.000 0.756 205 D CB 0.898 41.657 40.800 -0.068 0.000 1.271 205 D HN 0.285 nan 8.370 nan 0.000 0.425 206 L N 0.545 121.738 121.223 -0.050 0.000 2.043 206 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 206 L C 1.490 178.361 176.870 0.003 0.000 1.075 206 L CA 1.895 56.768 54.840 0.055 0.000 0.752 206 L CB -0.525 41.513 42.059 -0.035 0.000 0.891 206 L HN 0.559 nan 8.230 nan 0.000 0.432 207 V N -1.079 118.823 119.914 -0.020 0.000 2.273 207 V HA -0.213 3.907 4.120 -0.000 0.000 0.242 207 V C 2.414 178.596 176.094 0.146 0.000 1.035 207 V CA 2.047 64.317 62.300 -0.049 0.000 1.013 207 V CB -0.711 30.977 31.823 -0.225 0.000 0.652 207 V HN 0.535 nan 8.190 nan 0.000 0.452 208 T N -0.417 114.249 114.554 0.186 0.000 2.746 208 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 208 T C 1.814 176.662 174.700 0.247 0.000 1.039 208 T CA 2.124 64.337 62.100 0.189 0.000 1.142 208 T CB -0.294 68.606 68.868 0.054 0.000 0.866 208 T HN 0.532 nan 8.240 nan 0.000 0.444 209 T N 1.633 116.308 114.554 0.202 0.000 2.837 209 T HA -0.018 4.332 4.350 -0.000 0.000 0.242 209 T C 2.407 177.331 174.700 0.372 0.000 1.044 209 T CA 1.286 63.567 62.100 0.302 0.000 1.202 209 T CB -0.846 68.162 68.868 0.233 0.000 0.905 209 T HN 0.289 nan 8.240 nan 0.000 0.413 210 T N 2.325 117.074 114.554 0.325 0.000 2.622 210 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 210 T C 1.662 176.376 174.700 0.024 0.000 1.047 210 T CA 1.411 63.689 62.100 0.297 0.000 1.159 210 T CB -0.617 68.379 68.868 0.213 0.000 0.863 210 T HN 0.286 nan 8.240 nan 0.000 0.422 211 F N 2.097 121.782 119.950 -0.440 0.000 2.102 211 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 211 F C 2.391 177.986 175.800 -0.342 0.000 1.105 211 F CA 1.324 58.844 58.000 -0.799 0.000 1.239 211 F CB -1.040 37.431 39.000 -0.882 0.000 0.991 211 F HN 0.171 nan 8.300 nan 0.000 0.474 212 G N 0.084 108.748 108.800 -0.228 0.000 2.553 212 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 212 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 212 G C 1.688 176.271 174.900 -0.529 0.000 1.195 212 G CA 1.389 46.290 45.100 -0.331 0.000 0.779 212 G HN 0.476 nan 8.290 nan 0.000 0.577 213 H N 0.368 119.249 119.070 -0.314 0.000 2.265 213 H HA -0.097 4.459 4.556 -0.000 0.000 0.295 213 H C 3.018 178.214 175.328 -0.219 0.000 1.084 213 H CA 2.003 57.885 56.048 -0.278 0.000 1.261 213 H CB -0.855 28.883 29.762 -0.040 0.000 1.360 213 H HN 0.292 nan 8.280 nan 0.000 0.487 214 T N 1.265 115.815 114.554 -0.007 0.000 2.652 214 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 214 T C 2.185 176.810 174.700 -0.125 0.000 1.039 214 T CA 1.320 63.429 62.100 0.015 0.000 1.153 214 T CB -0.465 68.540 68.868 0.229 0.000 0.863 214 T HN 0.092 nan 8.240 nan 0.000 0.428 215 I N 1.415 121.727 120.570 -0.431 0.000 2.454 215 I HA -0.100 4.070 4.170 -0.000 0.000 0.254 215 I C 1.964 177.948 176.117 -0.222 0.000 1.156 215 I CA 1.045 62.073 61.300 -0.453 0.000 1.433 215 I CB -0.343 36.990 38.000 -1.112 0.000 1.082 215 I HN 0.181 nan 8.210 nan 0.000 0.432 216 D N 0.218 120.465 120.400 -0.255 0.000 2.097 216 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 216 D C 2.221 178.506 176.300 -0.025 0.000 0.984 216 D CA 1.709 55.622 54.000 -0.146 0.000 0.826 216 D CB -0.089 40.549 40.800 -0.271 0.000 0.973 216 D HN 0.431 nan 8.370 nan 0.000 0.460 217 I N -0.178 120.382 120.570 -0.016 0.000 2.208 217 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 217 I C 2.401 178.558 176.117 0.067 0.000 1.097 217 I CA 0.664 62.007 61.300 0.071 0.000 1.363 217 I CB -0.885 37.162 38.000 0.079 0.000 1.051 217 I HN 0.140 nan 8.210 nan 0.000 0.413 218 L N 1.380 122.614 121.223 0.018 0.000 1.970 218 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 218 L C 2.707 179.527 176.870 -0.084 0.000 1.071 218 L CA 1.996 56.829 54.840 -0.012 0.000 0.751 218 L CB -0.912 41.164 42.059 0.029 0.000 0.889 218 L HN 0.210 nan 8.230 nan 0.000 0.432 219 Q N -2.071 117.693 119.800 -0.060 0.000 2.197 219 Q HA -0.286 4.054 4.340 -0.000 0.000 0.207 219 Q C 2.083 177.926 176.000 -0.262 0.000 0.984 219 Q CA 2.255 57.960 55.803 -0.163 0.000 0.869 219 Q CB -0.366 28.395 28.738 0.037 0.000 0.906 219 Q HN 0.673 nan 8.270 nan 0.000 0.426 220 Y N -0.193 119.998 120.300 -0.181 0.000 2.314 220 Y HA -0.035 4.515 4.550 -0.000 0.000 0.294 220 Y C 1.886 177.636 175.900 -0.250 0.000 1.119 220 Y CA 1.065 59.079 58.100 -0.144 0.000 1.179 220 Y CB 0.113 38.549 38.460 -0.040 0.000 1.025 220 Y HN 0.019 nan 8.280 nan 0.000 0.541 221 M N -0.637 118.834 119.600 -0.216 0.000 2.099 221 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 221 M C 1.893 177.975 176.300 -0.362 0.000 1.067 221 M CA 2.289 57.427 55.300 -0.269 0.000 1.124 221 M CB -0.419 32.114 32.600 -0.112 0.000 1.353 221 M HN 0.378 nan 8.290 nan 0.000 0.410 222 T N -3.414 110.913 114.554 -0.378 0.000 3.129 222 T HA 0.128 4.478 4.350 -0.000 0.000 0.251 222 T C 0.691 175.034 174.700 -0.595 0.000 1.117 222 T CA 0.416 62.280 62.100 -0.393 0.000 1.034 222 T CB -0.157 68.517 68.868 -0.323 0.000 0.968 222 T HN 0.322 nan 8.240 nan 0.000 0.526 223 S N 0.434 115.569 115.700 -0.942 0.000 3.706 223 S HA -0.121 4.349 4.470 -0.000 0.000 0.363 223 S C 0.059 173.659 174.600 -1.667 0.000 0.999 223 S CA 0.671 57.931 58.200 -1.566 0.000 1.143 223 S CB -1.936 60.814 63.200 -0.750 0.000 0.902 223 S HN 1.012 nan 8.310 nan 0.000 0.476 224 S N -0.465 114.320 115.700 -1.525 0.000 2.543 224 S HA 0.701 5.171 4.470 -0.000 0.000 0.271 224 S C -0.412 173.922 174.600 -0.444 0.000 1.148 224 S CA -0.756 57.013 58.200 -0.718 0.000 0.914 224 S CB 0.964 63.916 63.200 -0.414 0.000 1.096 224 S HN 0.297 nan 8.310 nan 0.000 0.471 225 Y N 2.149 122.545 120.300 0.160 0.000 2.286 225 Y HA 0.503 5.053 4.550 -0.000 0.000 0.347 225 Y C 0.552 176.460 175.900 0.014 0.000 1.351 225 Y CA -0.369 57.828 58.100 0.162 0.000 1.640 225 Y CB 0.439 39.018 38.460 0.199 0.000 1.560 225 Y HN 0.615 nan 8.280 nan 0.000 0.574 226 F N -0.956 119.172 119.950 0.296 0.000 2.375 226 F HA 0.256 4.783 4.527 -0.000 0.000 0.317 226 F C 1.149 177.050 175.800 0.168 0.000 1.124 226 F CA 0.373 58.501 58.000 0.213 0.000 1.050 226 F CB 1.500 40.651 39.000 0.253 0.000 1.314 226 F HN 0.447 nan 8.300 nan 0.000 0.511 227 S N -0.144 115.790 115.700 0.390 0.000 3.393 227 S HA 0.429 4.899 4.470 -0.000 0.000 0.209 227 S C 0.101 174.823 174.600 0.202 0.000 0.897 227 S CA -0.207 58.131 58.200 0.230 0.000 0.825 227 S CB 0.233 63.527 63.200 0.157 0.000 0.898 227 S HN 0.507 nan 8.310 nan 0.000 0.615 228 R N 1.271 121.885 120.500 0.190 0.000 2.711 228 R HA 0.693 5.033 4.340 -0.000 0.000 0.284 228 R C -0.543 175.811 176.300 0.090 0.000 0.968 228 R CA -0.547 55.623 56.100 0.116 0.000 0.924 228 R CB 1.913 32.255 30.300 0.070 0.000 1.162 228 R HN 0.604 nan 8.270 nan 0.000 0.465 229 I N -0.960 119.605 120.570 -0.007 0.000 2.994 229 I HA 0.566 4.736 4.170 -0.000 0.000 0.306 229 I C -1.680 174.321 176.117 -0.192 0.000 1.195 229 I CA -0.828 60.359 61.300 -0.188 0.000 1.001 229 I CB 2.892 40.775 38.000 -0.196 0.000 1.244 229 I HN 0.569 nan 8.210 nan 0.000 0.437 230 N N 3.311 121.817 118.700 -0.324 0.000 2.425 230 N HA 0.705 5.444 4.740 -0.000 0.000 0.289 230 N C -1.921 173.450 175.510 -0.232 0.000 1.074 230 N CA -0.109 52.818 53.050 -0.205 0.000 0.905 230 N CB 2.626 41.033 38.487 -0.133 0.000 1.586 230 N HN 1.022 nan 8.380 nan 0.000 0.490 231 A N 3.123 125.864 122.820 -0.132 0.000 2.423 231 A HA 0.856 5.176 4.320 -0.000 0.000 0.304 231 A C -0.828 176.718 177.584 -0.065 0.000 1.104 231 A CA -0.609 51.373 52.037 -0.090 0.000 0.757 231 A CB 1.383 20.337 19.000 -0.076 0.000 1.313 231 A HN 0.637 nan 8.150 nan 0.000 0.423 232 M N 1.640 121.233 119.600 -0.012 0.000 2.263 232 M HA 0.413 4.893 4.480 -0.000 0.000 0.295 232 M C -1.409 174.887 176.300 -0.007 0.000 1.028 232 M CA -0.582 54.687 55.300 -0.051 0.000 0.921 232 M CB 2.092 34.701 32.600 0.015 0.000 1.601 232 M HN 0.314 nan 8.290 nan 0.000 0.440 233 V N 3.668 123.477 119.914 -0.175 0.000 2.398 233 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 233 V C -0.850 175.157 176.094 -0.144 0.000 1.026 233 V CA -0.427 61.830 62.300 -0.071 0.000 0.868 233 V CB 1.287 33.025 31.823 -0.142 0.000 0.982 233 V HN 0.581 nan 8.190 nan 0.000 0.443 234 F N 2.758 122.719 119.950 0.018 0.000 2.458 234 F HA 0.535 5.062 4.527 -0.000 0.000 0.330 234 F C 0.564 176.377 175.800 0.023 0.000 1.082 234 F CA -0.874 57.142 58.000 0.027 0.000 0.995 234 F CB 1.562 40.586 39.000 0.041 0.000 1.170 234 F HN 0.415 nan 8.300 nan 0.000 0.478 235 N N 1.402 120.205 118.700 0.172 0.000 2.765 235 N HA 0.212 4.952 4.740 -0.000 0.000 0.277 235 N C -0.342 175.233 175.510 0.108 0.000 1.750 235 N CA -0.074 53.042 53.050 0.111 0.000 0.827 235 N CB -0.237 38.286 38.487 0.060 0.000 1.200 235 N HN 0.618 nan 8.380 nan 0.000 0.494 236 N N -0.077 118.702 118.700 0.133 0.000 2.412 236 N HA 0.156 4.896 4.740 -0.000 0.000 0.184 236 N C -0.480 175.059 175.510 0.049 0.000 1.101 236 N CA 0.488 53.600 53.050 0.104 0.000 0.881 236 N CB 0.599 39.155 38.487 0.115 0.000 0.969 236 N HN 0.318 nan 8.380 nan 0.000 0.459 237 I N 0.849 121.424 120.570 0.007 0.000 2.503 237 I HA 0.226 4.396 4.170 -0.000 0.000 0.277 237 I C -2.035 174.102 176.117 0.033 0.000 1.078 237 I CA -1.786 59.505 61.300 -0.014 0.000 1.184 237 I CB 1.811 39.725 38.000 -0.143 0.000 1.353 237 I HN -0.188 nan 8.210 nan 0.000 0.490 238 P HA 0.038 nan 4.420 nan 0.000 0.230 238 P C -0.245 177.083 177.300 0.047 0.000 1.168 238 P CA 0.781 63.910 63.100 0.048 0.000 0.793 238 P CB 0.407 32.133 31.700 0.044 0.000 0.851 239 E N 0.036 120.265 120.200 0.048 0.000 2.220 239 E HA 0.249 4.599 4.350 -0.000 0.000 0.256 239 E C -0.458 176.170 176.600 0.047 0.000 0.881 239 E CA -0.470 55.955 56.400 0.041 0.000 0.766 239 E CB 1.540 31.265 29.700 0.041 0.000 1.187 239 E HN 0.182 nan 8.360 nan 0.000 0.419 240 Q N 1.545 121.359 119.800 0.024 0.000 2.230 240 Q HA 0.235 4.575 4.340 -0.000 0.000 0.248 240 Q C -0.517 175.495 176.000 0.021 0.000 0.915 240 Q CA -0.454 55.365 55.803 0.027 0.000 0.900 240 Q CB 1.485 30.210 28.738 -0.022 0.000 1.229 240 Q HN 0.347 nan 8.270 nan 0.000 0.439 241 E N 1.785 122.016 120.200 0.051 0.000 2.167 241 E HA 0.201 4.551 4.350 -0.000 0.000 0.284 241 E C -1.100 175.513 176.600 0.021 0.000 1.016 241 E CA -0.232 56.193 56.400 0.041 0.000 0.817 241 E CB 0.557 30.295 29.700 0.063 0.000 1.080 241 E HN 0.412 nan 8.360 nan 0.000 0.397 242 L N 5.626 126.850 121.223 0.002 0.000 2.455 242 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 242 L C -0.130 176.746 176.870 0.009 0.000 1.174 242 L CA -0.043 54.792 54.840 -0.007 0.000 0.869 242 L CB -0.017 42.033 42.059 -0.015 0.000 1.130 242 L HN 0.563 nan 8.230 nan 0.000 0.474 243 I N -0.876 119.702 120.570 0.013 0.000 2.730 243 I HA 0.506 4.676 4.170 -0.000 0.000 0.298 243 I C -0.392 175.737 176.117 0.019 0.000 1.089 243 I CA -0.944 60.369 61.300 0.021 0.000 1.041 243 I CB 1.598 39.619 38.000 0.035 0.000 1.235 243 I HN 0.462 nan 8.210 nan 0.000 0.423 244 D N 2.616 123.027 120.400 0.019 0.000 2.376 244 D HA 0.170 4.810 4.640 -0.000 0.000 0.281 244 D C 0.711 177.025 176.300 0.023 0.000 1.215 244 D CA 0.077 54.087 54.000 0.017 0.000 1.062 244 D CB 0.273 41.081 40.800 0.014 0.000 1.124 244 D HN 0.576 nan 8.370 nan 0.000 0.550 245 E N -0.520 119.692 120.200 0.020 0.000 2.046 245 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 245 E C 2.167 178.783 176.600 0.026 0.000 0.982 245 E CA 0.801 57.216 56.400 0.024 0.000 0.800 245 E CB -0.284 29.427 29.700 0.019 0.000 0.756 245 E HN 0.355 nan 8.360 nan 0.000 0.449 246 R N -0.610 119.903 120.500 0.021 0.000 2.127 246 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 246 R C 1.510 177.825 176.300 0.024 0.000 1.134 246 R CA 1.304 57.416 56.100 0.020 0.000 0.975 246 R CB -0.129 30.180 30.300 0.016 0.000 0.865 246 R HN 0.365 nan 8.270 nan 0.000 0.447 247 G N -1.147 107.669 108.800 0.027 0.000 2.164 247 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.154 247 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.154 247 G C -0.595 174.320 174.900 0.026 0.000 1.014 247 G CA -0.528 44.590 45.100 0.031 0.000 0.683 247 G HN 0.166 nan 8.290 nan 0.000 0.500 248 N N 0.529 119.241 118.700 0.021 0.000 2.515 248 N HA 0.510 5.250 4.740 -0.000 0.000 0.279 248 N C 0.387 175.908 175.510 0.018 0.000 1.164 248 N CA -0.203 52.857 53.050 0.017 0.000 0.982 248 N CB 0.680 39.175 38.487 0.013 0.000 1.170 248 N HN 0.329 nan 8.380 nan 0.000 0.474 249 R N 1.132 121.641 120.500 0.016 0.000 2.349 249 R HA 0.284 4.624 4.340 -0.000 0.000 0.299 249 R C 0.356 176.663 176.300 0.012 0.000 1.027 249 R CA -0.724 55.386 56.100 0.016 0.000 0.958 249 R CB 0.819 31.130 30.300 0.018 0.000 1.047 249 R HN 0.309 nan 8.270 nan 0.000 0.468 250 L N 1.982 123.212 121.223 0.011 0.000 2.627 250 L HA 0.159 4.499 4.340 -0.000 0.000 0.232 250 L C 1.168 178.043 176.870 0.008 0.000 1.150 250 L CA 0.464 55.309 54.840 0.008 0.000 0.917 250 L CB -1.131 40.931 42.059 0.006 0.000 1.104 250 L HN 1.083 nan 8.230 nan 0.000 0.445 251 G N 1.122 109.928 108.800 0.010 0.000 2.338 251 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.296 251 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.296 251 G C 0.164 175.070 174.900 0.010 0.000 1.040 251 G CA 0.817 45.923 45.100 0.011 0.000 1.004 251 G HN 0.514 nan 8.290 nan 0.000 0.509 252 Q N -0.758 119.048 119.800 0.009 0.000 2.263 252 Q HA 0.606 4.946 4.340 -0.000 0.000 0.262 252 Q C -0.228 175.775 176.000 0.005 0.000 0.984 252 Q CA -0.767 55.039 55.803 0.006 0.000 0.813 252 Q CB 1.142 29.881 28.738 0.002 0.000 1.299 252 Q HN 0.416 nan 8.270 nan 0.000 0.428 253 R N 1.732 122.236 120.500 0.007 0.000 2.474 253 R HA 0.755 5.095 4.340 -0.000 0.000 0.295 253 R C -0.560 175.738 176.300 -0.003 0.000 0.980 253 R CA -0.830 55.274 56.100 0.007 0.000 0.934 253 R CB 1.788 32.100 30.300 0.020 0.000 1.101 253 R HN 0.576 nan 8.270 nan 0.000 0.469 254 V N -0.100 119.804 119.914 -0.017 0.000 2.769 254 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 254 V C -2.671 173.411 176.094 -0.020 0.000 1.061 254 V CA -3.062 59.222 62.300 -0.027 0.000 0.931 254 V CB 1.962 33.749 31.823 -0.060 0.000 1.010 254 V HN 0.572 nan 8.190 nan 0.000 0.433 255 P HA 0.360 nan 4.420 nan 0.000 0.275 255 P C -1.152 176.170 177.300 0.038 0.000 1.227 255 P CA -0.217 62.897 63.100 0.022 0.000 0.781 255 P CB 0.562 32.279 31.700 0.029 0.000 0.906 256 K N 1.186 121.625 120.400 0.065 0.000 2.376 256 K HA 0.382 4.702 4.320 -0.000 0.000 0.257 256 K C 0.254 176.907 176.600 0.088 0.000 0.939 256 K CA -0.391 55.970 56.287 0.124 0.000 0.809 256 K CB 0.952 33.563 32.500 0.185 0.000 1.121 256 K HN 0.466 nan 8.250 nan 0.000 0.425 257 T N -0.363 114.239 114.554 0.081 0.000 3.092 257 T HA 0.172 4.522 4.350 -0.000 0.000 0.258 257 T C 0.213 174.927 174.700 0.023 0.000 1.031 257 T CA -0.307 61.820 62.100 0.044 0.000 0.925 257 T CB 0.277 69.165 68.868 0.033 0.000 1.036 257 T HN 0.184 nan 8.240 nan 0.000 0.544 258 V N 2.688 122.609 119.914 0.012 0.000 2.732 258 V HA 0.559 4.679 4.120 -0.000 0.000 0.310 258 V C -2.432 173.598 176.094 -0.106 0.000 1.053 258 V CA -2.610 59.650 62.300 -0.067 0.000 0.957 258 V CB 2.258 33.993 31.823 -0.146 0.000 1.018 258 V HN 0.177 nan 8.190 nan 0.000 0.452 259 P HA 0.223 nan 4.420 nan 0.000 0.269 259 P C -1.012 176.235 177.300 -0.089 0.000 1.215 259 P CA 0.057 63.134 63.100 -0.038 0.000 0.780 259 P CB 0.385 32.082 31.700 -0.005 0.000 0.898 260 D N -1.650 118.781 120.400 0.051 0.000 2.563 260 D HA 0.201 4.841 4.640 -0.000 0.000 0.237 260 D C -0.454 175.946 176.300 0.166 0.000 1.282 260 D CA -0.150 53.909 54.000 0.098 0.000 0.816 260 D CB -0.437 40.416 40.800 0.088 0.000 1.066 260 D HN 0.454 nan 8.370 nan 0.000 0.501 261 H N -1.049 118.067 119.070 0.076 0.000 3.114 261 H HA 0.427 4.983 4.556 -0.000 0.000 0.325 261 H C -2.385 173.022 175.328 0.133 0.000 1.206 261 H CA -0.995 55.087 56.048 0.056 0.000 1.316 261 H CB 1.266 30.957 29.762 -0.119 0.000 1.981 261 H HN 0.055 nan 8.280 nan 0.000 0.527 262 L N 4.775 125.999 121.223 0.002 0.000 2.376 262 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 262 L C -1.962 175.023 176.870 0.192 0.000 0.987 262 L CA -0.703 54.186 54.840 0.083 0.000 0.828 262 L CB 1.270 43.222 42.059 -0.178 0.000 1.249 262 L HN 0.504 nan 8.230 nan 0.000 0.409 263 L N 6.084 127.481 121.223 0.290 0.000 2.262 263 L HA 0.498 4.838 4.340 -0.000 0.000 0.288 263 L C -0.673 176.289 176.870 0.153 0.000 1.035 263 L CA 0.177 55.163 54.840 0.244 0.000 0.820 263 L CB 0.694 42.916 42.059 0.272 0.000 1.204 263 L HN 0.649 nan 8.230 nan 0.000 0.424 264 F N 3.436 123.381 119.950 -0.010 0.000 2.556 264 F HA 0.735 5.262 4.527 -0.000 0.000 0.327 264 F C -0.517 175.301 175.800 0.030 0.000 1.059 264 F CA -0.344 57.610 58.000 -0.076 0.000 0.953 264 F CB 1.584 40.457 39.000 -0.210 0.000 1.227 264 F HN 0.518 nan 8.300 nan 0.000 0.478 265 Q N 3.091 122.214 119.800 -1.128 0.000 2.507 265 Q HA 0.519 4.859 4.340 -0.000 0.000 0.242 265 Q C -1.529 174.052 176.000 -0.698 0.000 0.911 265 Q CA -0.279 55.187 55.803 -0.562 0.000 1.019 265 Q CB 1.492 30.087 28.738 -0.238 0.000 1.523 265 Q HN 1.174 nan 8.270 nan 0.000 0.459 266 G N 0.782 109.411 108.800 -0.285 0.000 2.578 266 G HA2 0.692 4.652 3.960 -0.000 0.000 0.302 266 G HA3 0.692 4.652 3.960 -0.000 0.000 0.302 266 G C -1.343 173.719 174.900 0.270 0.000 1.243 266 G CA 0.075 45.158 45.100 -0.028 0.000 0.843 266 G HN 0.705 nan 8.290 nan 0.000 0.486 267 T N -1.167 113.632 114.554 0.409 0.000 2.991 267 T HA 0.609 4.959 4.350 -0.000 0.000 0.303 267 T C -0.319 174.442 174.700 0.103 0.000 1.015 267 T CA -0.575 61.656 62.100 0.217 0.000 1.007 267 T CB 1.097 70.040 68.868 0.127 0.000 1.034 267 T HN 0.558 nan 8.240 nan 0.000 0.446 268 L N 4.010 125.146 121.223 -0.146 0.000 2.499 268 L HA 0.145 4.485 4.340 -0.000 0.000 0.273 268 L C 1.687 178.500 176.870 -0.096 0.000 1.195 268 L CA -0.741 53.925 54.840 -0.291 0.000 0.882 268 L CB 0.329 42.203 42.059 -0.308 0.000 1.133 268 L HN 0.641 nan 8.230 nan 0.000 0.483 269 L N 3.104 124.296 121.223 -0.052 0.000 2.079 269 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 269 L C 0.859 177.728 176.870 -0.002 0.000 1.081 269 L CA 1.578 56.433 54.840 0.025 0.000 0.752 269 L CB -0.457 41.654 42.059 0.087 0.000 0.896 269 L HN 0.621 nan 8.230 nan 0.000 0.433 270 N N -0.089 118.581 118.700 -0.051 0.000 2.402 270 N HA 0.404 5.144 4.740 -0.000 0.000 0.252 270 N C 0.719 176.196 175.510 -0.054 0.000 1.118 270 N CA 0.836 53.853 53.050 -0.054 0.000 0.945 270 N CB 0.452 38.880 38.487 -0.097 0.000 1.147 270 N HN 0.342 nan 8.380 nan 0.000 0.495 271 G N 2.962 111.747 108.800 -0.025 0.000 2.143 271 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.249 271 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.249 271 G C 0.290 175.184 174.900 -0.009 0.000 0.981 271 G CA 0.040 45.129 45.100 -0.018 0.000 0.665 271 G HN 0.917 nan 8.290 nan 0.000 0.528 272 N N -1.371 117.326 118.700 -0.004 0.000 2.699 272 N HA -0.195 4.544 4.740 -0.000 0.000 0.256 272 N C 0.240 175.756 175.510 0.009 0.000 0.993 272 N CA 0.760 53.816 53.050 0.011 0.000 0.759 272 N CB -0.746 37.753 38.487 0.020 0.000 0.906 272 N HN 0.630 nan 8.380 nan 0.000 0.541 273 V N 2.122 122.031 119.914 -0.010 0.000 2.427 273 V HA 0.239 4.359 4.120 -0.000 0.000 0.268 273 V C -1.716 174.396 176.094 0.030 0.000 1.046 273 V CA -0.953 61.346 62.300 -0.002 0.000 0.970 273 V CB 1.156 32.957 31.823 -0.036 0.000 1.001 273 V HN 0.227 nan 8.190 nan 0.000 0.476 274 P HA 0.180 nan 4.420 nan 0.000 0.268 274 P C -0.776 176.593 177.300 0.114 0.000 1.205 274 P CA 0.109 63.257 63.100 0.080 0.000 0.771 274 P CB 0.641 32.380 31.700 0.066 0.000 0.858 275 V N 2.259 122.278 119.914 0.175 0.000 2.577 275 V HA 0.452 4.572 4.120 -0.000 0.000 0.303 275 V C -0.079 176.156 176.094 0.235 0.000 1.042 275 V CA -0.484 61.965 62.300 0.248 0.000 0.872 275 V CB 1.896 33.984 31.823 0.441 0.000 0.998 275 V HN 0.551 nan 8.190 nan 0.000 0.423 276 S N 4.049 119.873 115.700 0.207 0.000 2.472 276 S HA 0.719 5.189 4.470 -0.000 0.000 0.303 276 S C -0.717 174.025 174.600 0.237 0.000 1.099 276 S CA -0.276 58.029 58.200 0.177 0.000 1.077 276 S CB 1.106 64.376 63.200 0.116 0.000 1.031 276 S HN 0.813 nan 8.310 nan 0.000 0.487 277 C N 2.699 122.166 119.300 0.279 0.000 2.712 277 C HA 0.868 5.328 4.460 -0.000 0.000 0.308 277 C C -0.262 174.863 174.990 0.225 0.000 1.201 277 C CA -0.601 58.609 59.018 0.319 0.000 1.554 277 C CB 1.566 29.675 27.740 0.616 0.000 2.117 277 C HN 0.858 nan 8.230 nan 0.000 0.480 278 S N 1.517 117.277 115.700 0.099 0.000 2.736 278 S HA 0.728 5.198 4.470 -0.000 0.000 0.285 278 S C -1.594 172.888 174.600 -0.196 0.000 1.163 278 S CA -0.271 57.961 58.200 0.053 0.000 1.025 278 S CB 0.291 63.534 63.200 0.072 0.000 1.030 278 S HN 0.486 nan 8.310 nan 0.000 0.486 279 F N 3.591 123.375 119.950 -0.277 0.000 2.402 279 F HA 0.482 5.009 4.527 -0.000 0.000 0.355 279 F C 0.470 175.888 175.800 -0.637 0.000 1.123 279 F CA -0.649 57.158 58.000 -0.321 0.000 1.021 279 F CB 1.564 40.461 39.000 -0.171 0.000 1.160 279 F HN 0.404 nan 8.300 nan 0.000 0.451 280 K N 1.867 122.107 120.400 -0.267 0.000 2.249 280 K HA 0.329 4.649 4.320 -0.000 0.000 0.280 280 K C 1.246 177.825 176.600 -0.034 0.000 1.033 280 K CA 0.074 56.266 56.287 -0.158 0.000 0.946 280 K CB 1.214 33.690 32.500 -0.041 0.000 1.005 280 K HN 0.836 nan 8.250 nan 0.000 0.469 281 G N 2.459 111.288 108.800 0.048 0.000 2.514 281 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 281 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 281 G C 0.632 175.591 174.900 0.099 0.000 1.198 281 G CA 1.181 46.363 45.100 0.137 0.000 0.780 281 G HN 0.814 nan 8.290 nan 0.000 0.565 282 G N -1.278 107.551 108.800 0.048 0.000 2.795 282 G HA2 0.400 4.360 3.960 -0.000 0.000 0.127 282 G HA3 0.400 4.360 3.960 -0.000 0.000 0.127 282 G C -0.861 174.060 174.900 0.036 0.000 1.203 282 G CA -0.500 44.599 45.100 -0.001 0.000 1.145 282 G HN 0.331 nan 8.290 nan 0.000 0.580 283 K N 1.118 121.563 120.400 0.074 0.000 2.138 283 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 283 K C -2.313 174.399 176.600 0.188 0.000 1.015 283 K CA -1.157 55.189 56.287 0.098 0.000 0.917 283 K CB 0.720 33.278 32.500 0.097 0.000 1.021 283 K HN 0.112 nan 8.250 nan 0.000 0.485 284 P HA -0.047 nan 4.420 nan 0.000 0.271 284 P C -0.333 176.987 177.300 0.033 0.000 1.233 284 P CA -0.213 62.925 63.100 0.063 0.000 0.789 284 P CB 0.299 32.018 31.700 0.031 0.000 0.951 285 T N -1.485 113.068 114.554 -0.002 0.000 2.754 285 T HA 0.241 4.591 4.350 -0.000 0.000 0.286 285 T C 0.161 174.836 174.700 -0.041 0.000 0.997 285 T CA -0.794 61.289 62.100 -0.028 0.000 0.982 285 T CB 0.273 69.116 68.868 -0.042 0.000 1.027 285 T HN 0.162 nan 8.240 nan 0.000 0.529 286 K N 1.602 121.972 120.400 -0.049 0.000 2.379 286 K HA 0.147 4.467 4.320 -0.000 0.000 0.284 286 K C 1.008 177.537 176.600 -0.118 0.000 1.044 286 K CA -0.771 55.484 56.287 -0.053 0.000 0.974 286 K CB 0.712 33.195 32.500 -0.030 0.000 0.962 286 K HN 0.459 nan 8.250 nan 0.000 0.474 287 K N 2.009 122.283 120.400 -0.210 0.000 2.167 287 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 287 K C 0.829 177.047 176.600 -0.638 0.000 1.052 287 K CA 1.324 57.312 56.287 -0.498 0.000 0.956 287 K CB 0.163 32.193 32.500 -0.784 0.000 0.735 287 K HN 0.493 nan 8.250 nan 0.000 0.451 288 F N 0.651 120.591 119.950 -0.016 0.000 2.764 288 F HA 0.237 4.764 4.527 -0.000 0.000 0.310 288 F C -0.110 175.674 175.800 -0.027 0.000 1.124 288 F CA -0.443 57.545 58.000 -0.020 0.000 1.252 288 F CB 0.914 39.903 39.000 -0.018 0.000 1.010 288 F HN -0.312 nan 8.300 nan 0.000 0.518 289 T N -0.409 114.187 114.554 0.069 0.000 2.942 289 T HA 0.230 4.580 4.350 -0.000 0.000 0.327 289 T C -0.624 174.067 174.700 -0.014 0.000 1.360 289 T CA -1.160 60.957 62.100 0.029 0.000 1.055 289 T CB 2.278 71.161 68.868 0.026 0.000 1.261 289 T HN -0.285 nan 8.240 nan 0.000 0.485 290 K N 2.172 122.556 120.400 -0.026 0.000 2.440 290 K HA 0.177 4.497 4.320 -0.000 0.000 0.270 290 K C 1.020 177.587 176.600 -0.056 0.000 0.980 290 K CA -0.128 56.136 56.287 -0.038 0.000 0.953 290 K CB 0.391 32.870 32.500 -0.034 0.000 0.925 290 K HN 0.474 nan 8.250 nan 0.000 0.497 291 N N 0.512 119.172 118.700 -0.066 0.000 2.416 291 N HA -0.066 4.674 4.740 -0.000 0.000 0.177 291 N C 0.110 175.545 175.510 -0.126 0.000 1.036 291 N CA 0.329 53.322 53.050 -0.095 0.000 0.901 291 N CB 0.074 38.503 38.487 -0.097 0.000 0.976 291 N HN 0.275 nan 8.380 nan 0.000 0.444 292 L N 0.756 121.921 121.223 -0.096 0.000 2.362 292 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 292 L C -1.231 175.595 176.870 -0.073 0.000 0.998 292 L CA -0.620 54.160 54.840 -0.101 0.000 0.820 292 L CB 2.101 44.126 42.059 -0.056 0.000 1.270 292 L HN -0.322 nan 8.230 nan 0.000 0.415 293 V N 6.388 126.249 119.914 -0.088 0.000 2.711 293 V HA 0.477 4.597 4.120 -0.000 0.000 0.304 293 V C -0.624 175.441 176.094 -0.047 0.000 1.097 293 V CA -0.380 61.886 62.300 -0.058 0.000 0.906 293 V CB 2.001 33.786 31.823 -0.063 0.000 1.015 293 V HN 0.629 nan 8.190 nan 0.000 0.427 294 I N 3.429 123.986 120.570 -0.021 0.000 2.420 294 I HA 0.401 4.571 4.170 -0.000 0.000 0.282 294 I C -0.940 175.149 176.117 -0.047 0.000 1.019 294 I CA -0.180 61.111 61.300 -0.016 0.000 1.130 294 I CB 1.619 39.624 38.000 0.009 0.000 1.262 294 I HN 0.507 nan 8.210 nan 0.000 0.454 295 D N 7.887 128.236 120.400 -0.085 0.000 2.485 295 D HA 0.407 5.047 4.640 -0.000 0.000 0.229 295 D C -0.289 175.744 176.300 -0.445 0.000 1.101 295 D CA -0.188 53.690 54.000 -0.204 0.000 0.906 295 D CB 0.707 41.450 40.800 -0.095 0.000 1.019 295 D HN 0.297 nan 8.370 nan 0.000 0.516 296 I N 4.024 124.366 120.570 -0.379 0.000 2.342 296 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 296 I C 0.178 176.042 176.117 -0.422 0.000 1.010 296 I CA -0.558 60.541 61.300 -0.336 0.000 1.308 296 I CB 0.864 38.784 38.000 -0.132 0.000 1.400 296 I HN 0.197 nan 8.210 nan 0.000 0.488 297 H N 5.016 124.101 119.070 0.025 0.000 2.505 297 H HA 0.537 5.093 4.556 -0.000 0.000 0.338 297 H C 0.142 175.482 175.328 0.020 0.000 1.057 297 H CA -0.527 55.535 56.048 0.025 0.000 1.202 297 H CB 1.882 31.654 29.762 0.018 0.000 1.466 297 H HN 0.771 nan 8.280 nan 0.000 0.499 298 G N 0.314 109.195 108.800 0.134 0.000 2.835 298 G HA2 0.278 4.238 3.960 -0.000 0.000 0.293 298 G HA3 0.278 4.238 3.960 -0.000 0.000 0.293 298 G C 0.935 175.874 174.900 0.066 0.000 1.310 298 G CA -0.204 44.944 45.100 0.080 0.000 1.041 298 G HN 0.523 nan 8.290 nan 0.000 0.508 299 T N -2.458 112.120 114.554 0.040 0.000 2.978 299 T HA 0.081 4.431 4.350 -0.000 0.000 0.262 299 T C 1.557 176.268 174.700 0.019 0.000 1.063 299 T CA 0.886 63.001 62.100 0.025 0.000 1.140 299 T CB 0.007 68.883 68.868 0.013 0.000 0.886 299 T HN 0.397 nan 8.240 nan 0.000 0.470 300 K N 0.747 121.159 120.400 0.020 0.000 2.358 300 K HA 0.500 4.820 4.320 -0.000 0.000 0.197 300 K C 0.794 177.410 176.600 0.026 0.000 1.025 300 K CA -0.017 56.273 56.287 0.005 0.000 1.104 300 K CB 1.060 33.546 32.500 -0.023 0.000 0.855 300 K HN 0.500 nan 8.250 nan 0.000 0.531 301 G N 0.387 109.224 108.800 0.061 0.000 2.356 301 G HA2 0.158 4.118 3.960 -0.000 0.000 0.294 301 G HA3 0.158 4.118 3.960 -0.000 0.000 0.294 301 G C -2.048 172.927 174.900 0.124 0.000 1.423 301 G CA -0.714 44.445 45.100 0.097 0.000 0.806 301 G HN -0.120 nan 8.290 nan 0.000 0.527 302 D N -1.018 119.468 120.400 0.145 0.000 2.449 302 D HA 0.838 5.478 4.640 -0.000 0.000 0.250 302 D C -0.520 175.868 176.300 0.147 0.000 1.050 302 D CA -0.229 53.860 54.000 0.147 0.000 1.024 302 D CB 2.091 42.999 40.800 0.181 0.000 1.218 302 D HN 0.472 nan 8.370 nan 0.000 0.566 303 L N 0.467 121.743 121.223 0.089 0.000 2.676 303 L HA 0.370 4.710 4.340 -0.000 0.000 0.262 303 L C -1.796 175.113 176.870 0.064 0.000 0.932 303 L CA -0.471 54.445 54.840 0.126 0.000 0.932 303 L CB 1.237 43.354 42.059 0.096 0.000 1.355 303 L HN 0.286 nan 8.230 nan 0.000 0.421 304 K N 5.467 125.953 120.400 0.143 0.000 2.501 304 K HA 0.649 4.969 4.320 -0.000 0.000 0.252 304 K C -2.162 174.557 176.600 0.197 0.000 0.934 304 K CA -0.671 55.676 56.287 0.099 0.000 0.797 304 K CB 2.027 34.538 32.500 0.018 0.000 1.270 304 K HN 0.608 nan 8.250 nan 0.000 0.431 305 L N 3.273 124.563 121.223 0.110 0.000 2.322 305 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 305 L C -0.408 176.500 176.870 0.063 0.000 1.014 305 L CA -0.590 54.310 54.840 0.100 0.000 0.815 305 L CB 1.883 43.979 42.059 0.061 0.000 1.247 305 L HN 0.654 nan 8.230 nan 0.000 0.421 306 E N 1.323 121.566 120.200 0.072 0.000 2.256 306 E HA 0.751 5.101 4.350 -0.000 0.000 0.267 306 E C -0.550 176.040 176.600 -0.017 0.000 0.892 306 E CA -0.700 55.718 56.400 0.031 0.000 0.775 306 E CB 2.799 32.543 29.700 0.073 0.000 1.207 306 E HN 0.714 nan 8.360 nan 0.000 0.420 307 G N 0.676 109.465 108.800 -0.019 0.000 2.766 307 G HA2 0.344 4.304 3.960 -0.000 0.000 0.288 307 G HA3 0.344 4.304 3.960 -0.000 0.000 0.288 307 G C -0.858 174.033 174.900 -0.014 0.000 1.408 307 G CA -0.475 44.618 45.100 -0.013 0.000 0.852 307 G HN 0.466 nan 8.290 nan 0.000 0.487 308 D N -0.697 119.704 120.400 0.001 0.000 2.469 308 D HA 0.318 4.958 4.640 -0.000 0.000 0.213 308 D C 1.890 178.187 176.300 -0.005 0.000 1.135 308 D CA 0.546 54.541 54.000 -0.008 0.000 0.834 308 D CB 1.216 42.016 40.800 0.000 0.000 1.009 308 D HN 0.412 nan 8.370 nan 0.000 0.507 309 A N 0.312 123.144 122.820 0.020 0.000 1.878 309 A HA 0.465 4.785 4.320 -0.000 0.000 0.213 309 A C 2.143 179.677 177.584 -0.083 0.000 1.192 309 A CA 1.407 53.472 52.037 0.047 0.000 0.619 309 A CB -0.473 18.624 19.000 0.162 0.000 0.837 309 A HN 0.276 nan 8.150 nan 0.000 0.446 310 G N -2.504 106.225 108.800 -0.119 0.000 2.234 310 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.235 310 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.235 310 G C -0.009 174.702 174.900 -0.315 0.000 0.997 310 G CA 0.201 45.134 45.100 -0.277 0.000 0.623 310 G HN 0.441 nan 8.290 nan 0.000 0.514 311 F N 1.886 121.862 119.950 0.043 0.000 2.303 311 F HA 0.719 5.246 4.527 -0.000 0.000 0.368 311 F C 1.521 177.361 175.800 0.067 0.000 1.105 311 F CA -0.224 57.815 58.000 0.065 0.000 1.153 311 F CB 1.058 40.096 39.000 0.063 0.000 1.362 311 F HN 0.191 nan 8.300 nan 0.000 0.511 312 A N 2.649 125.598 122.820 0.215 0.000 1.883 312 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 312 A C 2.338 180.016 177.584 0.157 0.000 1.186 312 A CA 1.959 54.094 52.037 0.163 0.000 0.624 312 A CB -0.459 18.623 19.000 0.138 0.000 0.822 312 A HN 0.676 nan 8.150 nan 0.000 0.444 313 E N 0.739 120.991 120.200 0.087 0.000 2.209 313 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 313 E C 1.105 177.763 176.600 0.097 0.000 0.993 313 E CA 1.730 58.132 56.400 0.003 0.000 0.819 313 E CB -0.524 28.966 29.700 -0.349 0.000 0.745 313 E HN 0.898 nan 8.360 nan 0.000 0.477 314 I N -1.731 118.929 120.570 0.151 0.000 3.491 314 I HA 0.394 4.564 4.170 -0.000 0.000 0.332 314 I C -0.133 176.096 176.117 0.186 0.000 1.565 314 I CA -0.862 60.541 61.300 0.173 0.000 1.050 314 I CB 1.140 39.261 38.000 0.202 0.000 1.348 314 I HN -0.054 nan 8.210 nan 0.000 0.506 315 S N 1.144 116.970 115.700 0.211 0.000 2.532 315 S HA 0.537 5.007 4.470 -0.000 0.000 0.301 315 S C -0.496 174.256 174.600 0.254 0.000 1.083 315 S CA -0.620 57.701 58.200 0.201 0.000 1.025 315 S CB 1.178 64.482 63.200 0.174 0.000 1.056 315 S HN 0.408 nan 8.310 nan 0.000 0.494 316 N N 3.771 122.618 118.700 0.244 0.000 2.401 316 N HA 0.334 5.074 4.740 -0.000 0.000 0.255 316 N C -0.688 174.908 175.510 0.143 0.000 1.110 316 N CA -0.043 53.211 53.050 0.341 0.000 0.949 316 N CB -0.202 38.479 38.487 0.324 0.000 1.110 316 N HN 0.575 nan 8.380 nan 0.000 0.490 317 L N 1.697 122.822 121.223 -0.163 0.000 2.416 317 L HA 0.588 4.928 4.340 -0.000 0.000 0.263 317 L C -0.037 176.441 176.870 -0.653 0.000 1.065 317 L CA -1.214 53.353 54.840 -0.456 0.000 0.798 317 L CB 1.069 42.850 42.059 -0.463 0.000 1.267 317 L HN 0.090 nan 8.230 nan 0.000 0.467 318 V N 1.609 121.272 119.914 -0.420 0.000 2.555 318 V HA 0.398 4.518 4.120 -0.000 0.000 0.302 318 V C -0.649 175.302 176.094 -0.239 0.000 1.038 318 V CA -0.557 61.514 62.300 -0.382 0.000 0.887 318 V CB 2.050 33.651 31.823 -0.370 0.000 0.991 318 V HN 0.411 nan 8.190 nan 0.000 0.434 319 L N 5.782 126.906 121.223 -0.164 0.000 2.319 319 L HA 0.622 4.962 4.340 -0.000 0.000 0.281 319 L C -1.334 175.550 176.870 0.024 0.000 1.005 319 L CA -0.013 54.875 54.840 0.080 0.000 0.828 319 L CB 0.952 43.204 42.059 0.322 0.000 1.227 319 L HN 0.535 nan 8.230 nan 0.000 0.415 320 Y N 5.571 125.970 120.300 0.164 0.000 2.330 320 Y HA 0.587 5.137 4.550 -0.000 0.000 0.336 320 Y C -0.687 175.351 175.900 0.229 0.000 1.036 320 Y CA -0.479 57.705 58.100 0.141 0.000 1.125 320 Y CB 1.171 39.667 38.460 0.060 0.000 1.194 320 Y HN 0.576 nan 8.280 nan 0.000 0.469 321 Y N 0.016 120.416 120.300 0.166 0.000 2.362 321 Y HA 0.681 5.231 4.550 -0.000 0.000 0.326 321 Y C -0.542 175.450 175.900 0.154 0.000 1.083 321 Y CA -1.262 56.914 58.100 0.128 0.000 1.073 321 Y CB 0.862 39.350 38.460 0.047 0.000 1.211 321 Y HN 0.547 nan 8.280 nan 0.000 0.433 322 S N 2.952 118.767 115.700 0.192 0.000 2.690 322 S HA 1.028 5.498 4.470 -0.000 0.000 0.285 322 S C 0.325 175.100 174.600 0.292 0.000 1.135 322 S CA -0.042 58.246 58.200 0.147 0.000 1.020 322 S CB 1.290 64.552 63.200 0.104 0.000 1.159 322 S HN 2.128 nan 8.310 nan 0.000 0.534 323 G N -1.112 107.785 108.800 0.162 0.000 2.302 323 G HA2 0.286 4.246 3.960 -0.000 0.000 0.264 323 G HA3 0.286 4.246 3.960 -0.000 0.000 0.264 323 G C -0.283 174.486 174.900 -0.219 0.000 1.335 323 G CA -0.148 44.978 45.100 0.044 0.000 0.982 323 G HN 1.578 nan 8.290 nan 0.000 0.473 324 T N 0.723 114.926 114.554 -0.585 0.000 2.473 324 T HA -0.174 4.176 4.350 -0.000 0.000 0.503 324 T C 0.820 175.386 174.700 -0.223 0.000 0.806 324 T CA 1.908 63.699 62.100 -0.516 0.000 2.696 324 T CB -0.741 67.721 68.868 -0.676 0.000 1.618 324 T HN 0.720 nan 8.240 nan 0.000 0.428 348 E N 0.813 121.006 120.200 -0.011 0.000 2.339 348 E HA 0.562 4.912 4.350 -0.000 0.000 0.262 348 E C -0.697 175.901 176.600 -0.003 0.000 0.934 348 E CA -1.224 55.169 56.400 -0.013 0.000 0.802 348 E CB 2.055 31.750 29.700 -0.008 0.000 1.275 348 E HN 0.158 nan 8.360 nan 0.000 0.427 349 I N 1.360 121.931 120.570 0.002 0.000 2.378 349 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 349 I C -0.246 175.860 176.117 -0.018 0.000 0.992 349 I CA -0.829 60.472 61.300 0.000 0.000 1.154 349 I CB 1.336 39.345 38.000 0.014 0.000 1.315 349 I HN 0.382 nan 8.210 nan 0.000 0.448 350 M N 6.116 125.695 119.600 -0.035 0.000 2.264 350 M HA 0.467 4.947 4.480 -0.000 0.000 0.352 350 M C -0.624 175.589 176.300 -0.146 0.000 1.173 350 M CA -0.268 54.991 55.300 -0.068 0.000 1.075 350 M CB 1.407 34.001 32.600 -0.009 0.000 1.621 350 M HN 0.430 nan 8.290 nan 0.000 0.457 351 K N 1.666 121.885 120.400 -0.302 0.000 2.464 351 K HA 0.744 5.064 4.320 -0.000 0.000 0.253 351 K C -1.608 174.829 176.600 -0.272 0.000 0.933 351 K CA -0.815 55.249 56.287 -0.372 0.000 0.801 351 K CB 2.968 35.024 32.500 -0.741 0.000 1.271 351 K HN 0.395 nan 8.250 nan 0.000 0.430 352 V N 2.093 121.933 119.914 -0.123 0.000 2.715 352 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 352 V C -1.402 174.738 176.094 0.076 0.000 1.054 352 V CA -0.904 61.318 62.300 -0.130 0.000 0.928 352 V CB 1.533 33.208 31.823 -0.247 0.000 1.007 352 V HN 0.763 nan 8.190 nan 0.000 0.437 353 Y N 3.432 123.723 120.300 -0.015 0.000 2.354 353 Y HA 0.620 5.170 4.550 -0.000 0.000 0.330 353 Y C -0.882 175.136 175.900 0.196 0.000 1.011 353 Y CA -0.481 57.687 58.100 0.114 0.000 1.099 353 Y CB 1.320 39.897 38.460 0.196 0.000 1.179 353 Y HN 0.826 nan 8.280 nan 0.000 0.442 354 H N 7.141 125.954 119.070 -0.429 0.000 2.856 354 H HA 0.451 5.006 4.556 -0.000 0.000 0.355 354 H C -1.718 173.407 175.328 -0.338 0.000 1.079 354 H CA -0.914 54.956 56.048 -0.297 0.000 1.240 354 H CB 1.564 31.223 29.762 -0.171 0.000 1.701 354 H HN 0.796 nan 8.280 nan 0.000 0.527 355 L N 5.557 126.448 121.223 -0.553 0.000 2.261 355 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 355 L C 0.794 177.315 176.870 -0.583 0.000 1.059 355 L CA -0.256 54.290 54.840 -0.490 0.000 0.816 355 L CB 0.748 42.543 42.059 -0.440 0.000 1.191 355 L HN 0.366 nan 8.230 nan 0.000 0.431 356 R N 3.475 123.739 120.500 -0.393 0.000 2.491 356 R HA 0.063 4.403 4.340 -0.000 0.000 0.283 356 R C 0.137 176.376 176.300 -0.102 0.000 1.072 356 R CA -0.016 55.936 56.100 -0.248 0.000 1.048 356 R CB 0.152 30.400 30.300 -0.086 0.000 0.983 356 R HN 0.690 nan 8.270 nan 0.000 0.450 357 N N 1.981 120.659 118.700 -0.037 0.000 2.688 357 N HA -0.314 4.426 4.740 -0.000 0.000 0.258 357 N C -1.622 173.908 175.510 0.034 0.000 1.016 357 N CA 0.680 53.732 53.050 0.004 0.000 0.747 357 N CB -0.899 37.586 38.487 -0.005 0.000 0.895 357 N HN 0.447 nan 8.380 nan 0.000 0.543 358 Y N 1.129 121.383 120.300 -0.076 0.000 2.331 358 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 358 Y C -0.222 175.670 175.900 -0.014 0.000 0.992 358 Y CA -1.445 56.618 58.100 -0.060 0.000 1.121 358 Y CB 0.809 39.222 38.460 -0.079 0.000 1.184 358 Y HN 0.115 nan 8.280 nan 0.000 0.469 359 N N 4.872 123.216 118.700 -0.594 0.000 2.482 359 N HA 0.229 4.969 4.740 -0.000 0.000 0.242 359 N C 0.326 175.401 175.510 -0.725 0.000 1.100 359 N CA 0.523 53.285 53.050 -0.480 0.000 0.946 359 N CB 1.135 39.443 38.487 -0.299 0.000 1.227 359 N HN 0.883 nan 8.380 nan 0.000 0.508 360 A N 4.026 126.572 122.820 -0.456 0.000 1.970 360 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 360 A C 1.877 179.412 177.584 -0.082 0.000 1.170 360 A CA 0.664 52.568 52.037 -0.222 0.000 0.645 360 A CB -0.296 18.793 19.000 0.149 0.000 0.816 360 A HN 0.664 nan 8.150 nan 0.000 0.447 361 I N -0.340 120.180 120.570 -0.083 0.000 2.118 361 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 361 I C 2.276 178.350 176.117 -0.073 0.000 1.070 361 I CA 1.494 62.758 61.300 -0.060 0.000 1.327 361 I CB -0.460 37.464 38.000 -0.127 0.000 1.034 361 I HN 0.140 nan 8.210 nan 0.000 0.405 362 V N 0.280 120.119 119.914 -0.125 0.000 2.599 362 V HA 0.034 4.154 4.120 -0.000 0.000 0.245 362 V C 2.504 178.571 176.094 -0.046 0.000 1.046 362 V CA 1.518 63.763 62.300 -0.092 0.000 1.065 362 V CB -1.248 30.503 31.823 -0.120 0.000 0.703 362 V HN 0.521 nan 8.190 nan 0.000 0.464 363 G N 0.703 109.404 108.800 -0.165 0.000 2.459 363 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 363 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 363 G C 1.357 176.353 174.900 0.160 0.000 1.183 363 G CA 1.361 46.395 45.100 -0.109 0.000 0.776 363 G HN 0.611 nan 8.290 nan 0.000 0.552 364 N N 0.076 118.876 118.700 0.167 0.000 2.106 364 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 364 N C 2.131 177.758 175.510 0.194 0.000 1.029 364 N CA 0.647 53.826 53.050 0.214 0.000 0.848 364 N CB -0.065 38.541 38.487 0.198 0.000 1.007 364 N HN 0.116 nan 8.380 nan 0.000 0.423 365 I N 1.579 122.247 120.570 0.163 0.000 2.127 365 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 365 I C 2.419 178.679 176.117 0.238 0.000 1.075 365 I CA 1.556 62.954 61.300 0.163 0.000 1.334 365 I CB -1.355 36.681 38.000 0.059 0.000 1.040 365 I HN 0.391 nan 8.210 nan 0.000 0.405 366 H N 1.694 120.824 119.070 0.100 0.000 2.321 366 H HA -0.231 4.325 4.556 -0.000 0.000 0.295 366 H C 2.385 177.818 175.328 0.174 0.000 1.102 366 H CA 2.314 58.424 56.048 0.103 0.000 1.266 366 H CB 0.059 29.846 29.762 0.042 0.000 1.363 366 H HN 0.185 nan 8.280 nan 0.000 0.492 367 R N -0.149 120.558 120.500 0.345 0.000 2.081 367 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 367 R C 2.575 178.986 176.300 0.185 0.000 1.131 367 R CA 1.081 57.346 56.100 0.275 0.000 0.960 367 R CB -0.507 29.936 30.300 0.240 0.000 0.856 367 R HN 0.233 nan 8.270 nan 0.000 0.436 368 L N -0.503 120.816 121.223 0.160 0.000 2.012 368 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 368 L C 1.614 178.473 176.870 -0.019 0.000 1.073 368 L CA 1.811 56.690 54.840 0.065 0.000 0.748 368 L CB -0.674 41.421 42.059 0.061 0.000 0.891 368 L HN 0.165 nan 8.230 nan 0.000 0.431 369 Y N -0.324 119.949 120.300 -0.046 0.000 2.128 369 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 369 Y C 2.876 178.830 175.900 0.090 0.000 1.154 369 Y CA 2.118 60.148 58.100 -0.117 0.000 1.149 369 Y CB -0.553 37.724 38.460 -0.304 0.000 0.976 369 Y HN 0.346 nan 8.280 nan 0.000 0.505 370 Q N 0.398 120.323 119.800 0.208 0.000 2.197 370 Q HA -0.211 4.129 4.340 -0.000 0.000 0.207 370 Q C 2.253 178.390 176.000 0.228 0.000 0.984 370 Q CA 2.306 58.235 55.803 0.210 0.000 0.869 370 Q CB -0.375 28.460 28.738 0.162 0.000 0.906 370 Q HN 0.465 nan 8.270 nan 0.000 0.426 371 S N -1.146 114.668 115.700 0.190 0.000 2.436 371 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 371 S C 1.911 176.668 174.600 0.262 0.000 1.014 371 S CA 0.740 59.078 58.200 0.230 0.000 0.950 371 S CB -0.392 62.948 63.200 0.234 0.000 0.784 371 S HN 0.475 nan 8.310 nan 0.000 0.504 372 I N 1.920 122.521 120.570 0.052 0.000 2.252 372 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 372 I C 3.019 179.236 176.117 0.167 0.000 1.102 372 I CA 1.348 62.574 61.300 -0.123 0.000 1.385 372 I CB -0.599 37.156 38.000 -0.410 0.000 1.064 372 I HN 0.451 nan 8.210 nan 0.000 0.414 373 S N 0.751 116.616 115.700 0.276 0.000 2.368 373 S HA -0.229 4.240 4.470 -0.000 0.000 0.225 373 S C 1.730 176.517 174.600 0.312 0.000 1.030 373 S CA 1.859 60.189 58.200 0.217 0.000 0.999 373 S CB -0.312 63.028 63.200 0.232 0.000 0.844 373 S HN 0.359 nan 8.310 nan 0.000 0.459 374 D N 0.236 120.821 120.400 0.308 0.000 2.144 374 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 374 D C 1.519 178.001 176.300 0.303 0.000 0.984 374 D CA 1.001 55.172 54.000 0.286 0.000 0.834 374 D CB -0.495 40.456 40.800 0.251 0.000 0.955 374 D HN 0.566 nan 8.370 nan 0.000 0.465 375 F N 0.371 120.469 119.950 0.246 0.000 2.325 375 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 375 F C 2.228 178.169 175.800 0.235 0.000 1.090 375 F CA 1.203 59.370 58.000 0.278 0.000 1.392 375 F CB -0.079 39.222 39.000 0.503 0.000 1.053 375 F HN -0.019 nan 8.300 nan 0.000 0.521 376 H N -0.465 118.636 119.070 0.052 0.000 2.266 376 H HA -0.046 4.510 4.556 -0.000 0.000 0.308 376 H C 1.396 176.542 175.328 -0.304 0.000 1.057 376 H CA 2.243 58.181 56.048 -0.184 0.000 1.330 376 H CB -0.729 28.814 29.762 -0.365 0.000 1.400 376 H HN 0.142 nan 8.280 nan 0.000 0.503 377 F N 0.928 120.877 119.950 -0.001 0.000 2.754 377 F HA 0.084 4.611 4.527 -0.000 0.000 0.303 377 F C 1.182 176.940 175.800 -0.071 0.000 1.196 377 F CA 0.505 58.459 58.000 -0.076 0.000 1.416 377 F CB -0.908 38.103 39.000 0.019 0.000 1.092 377 F HN 0.283 nan 8.300 nan 0.000 0.541 378 N N 0.975 119.679 118.700 0.007 0.000 2.701 378 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 378 N C 0.193 175.739 175.510 0.060 0.000 1.046 378 N CA 0.958 54.001 53.050 -0.011 0.000 0.733 378 N CB -1.076 37.367 38.487 -0.072 0.000 0.973 378 N HN 0.250 nan 8.380 nan 0.000 0.541 388 Q N 1.688 121.718 119.800 0.383 0.000 2.873 388 Q HA -0.002 4.338 4.340 -0.000 0.000 0.385 388 Q C -0.535 175.624 176.000 0.264 0.000 1.117 388 Q CA 0.860 56.875 55.803 0.354 0.000 1.167 388 Q CB 0.107 28.927 28.738 0.137 0.000 1.105 388 Q HN 0.539 nan 8.270 nan 0.000 0.444 389 F N 1.306 121.281 119.950 0.042 0.000 2.588 389 F HA 0.490 5.017 4.527 -0.000 0.000 0.310 389 F C -0.035 175.715 175.800 -0.083 0.000 1.082 389 F CA -0.924 57.050 58.000 -0.045 0.000 0.929 389 F CB 0.662 39.593 39.000 -0.115 0.000 1.254 389 F HN 0.247 nan 8.300 nan 0.000 0.455 390 V N 3.749 123.703 119.914 0.065 0.000 2.346 390 V HA 0.142 4.262 4.120 -0.000 0.000 0.244 390 V C 0.379 176.481 176.094 0.014 0.000 1.037 390 V CA 2.034 64.334 62.300 -0.002 0.000 1.029 390 V CB -0.062 31.790 31.823 0.049 0.000 0.663 390 V HN 0.869 nan 8.190 nan 0.000 0.454 391 M N -1.757 117.922 119.600 0.133 0.000 2.569 391 M HA 0.398 4.878 4.480 -0.000 0.000 0.279 391 M C 0.279 176.658 176.300 0.132 0.000 1.253 391 M CA -0.457 54.901 55.300 0.096 0.000 0.867 391 M CB 1.698 34.290 32.600 -0.014 0.000 1.727 391 M HN -0.058 nan 8.290 nan 0.000 0.467 392 Q N 1.236 121.072 119.800 0.061 0.000 2.212 392 Q HA 0.251 4.591 4.340 -0.000 0.000 0.199 392 Q C 1.052 177.015 176.000 -0.062 0.000 0.950 392 Q CA 1.694 57.473 55.803 -0.041 0.000 0.863 392 Q CB 0.033 28.747 28.738 -0.040 0.000 0.944 392 Q HN 1.137 nan 8.270 nan 0.000 0.465 393 G N 0.646 109.394 108.800 -0.086 0.000 2.651 393 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.315 393 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.315 393 G C 0.114 174.903 174.900 -0.186 0.000 1.258 393 G CA 0.548 45.481 45.100 -0.279 0.000 1.002 393 G HN 0.417 nan 8.290 nan 0.000 0.551 394 F N 2.646 122.575 119.950 -0.035 0.000 2.664 394 F HA 0.334 4.861 4.527 -0.000 0.000 0.303 394 F C 1.042 176.674 175.800 -0.280 0.000 1.092 394 F CA -0.622 57.267 58.000 -0.184 0.000 1.305 394 F CB -0.231 38.574 39.000 -0.324 0.000 1.054 394 F HN 0.100 nan 8.300 nan 0.000 0.565 395 D N -0.100 120.298 120.400 -0.003 0.000 2.423 395 D HA -0.006 4.634 4.640 -0.000 0.000 0.238 395 D C 1.210 177.492 176.300 -0.030 0.000 1.142 395 D CA 0.270 54.239 54.000 -0.052 0.000 0.884 395 D CB 0.659 41.425 40.800 -0.056 0.000 1.199 395 D HN 0.034 nan 8.370 nan 0.000 0.438 396 F N 0.220 120.191 119.950 0.035 0.000 2.128 396 F HA -0.076 4.451 4.527 -0.000 0.000 0.295 396 F C 1.293 177.134 175.800 0.068 0.000 1.100 396 F CA 0.622 58.665 58.000 0.072 0.000 1.260 396 F CB -0.002 39.005 39.000 0.011 0.000 1.009 396 F HN 0.215 nan 8.300 nan 0.000 0.476 397 E N 0.071 120.388 120.200 0.195 0.000 2.409 397 E HA 0.388 4.738 4.350 -0.000 0.000 0.257 397 E C 0.839 177.390 176.600 -0.082 0.000 1.150 397 E CA 0.622 57.062 56.400 0.065 0.000 0.942 397 E CB -0.208 29.498 29.700 0.011 0.000 0.979 397 E HN 0.348 nan 8.360 nan 0.000 0.447 398 G N -0.045 108.686 108.800 -0.115 0.000 2.525 398 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.248 398 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.248 398 G C -0.617 174.227 174.900 -0.094 0.000 1.238 398 G CA -0.077 44.775 45.100 -0.414 0.000 0.926 398 G HN 0.914 nan 8.290 nan 0.000 0.574 399 F N -3.236 116.713 119.950 -0.001 0.000 2.719 399 F HA 0.703 5.230 4.527 -0.000 0.000 0.309 399 F C -2.982 172.825 175.800 0.012 0.000 1.138 399 F CA -2.340 55.653 58.000 -0.012 0.000 0.943 399 F CB 0.879 39.836 39.000 -0.073 0.000 1.304 399 F HN 0.470 nan 8.300 nan 0.000 0.445 400 P HA 0.188 nan 4.420 nan 0.000 0.266 400 P C -0.062 177.294 177.300 0.092 0.000 1.215 400 P CA 0.149 63.272 63.100 0.039 0.000 0.763 400 P CB 0.924 32.600 31.700 -0.040 0.000 0.806 401 T N 0.440 115.026 114.554 0.053 0.000 2.888 401 T HA 0.308 4.658 4.350 -0.000 0.000 0.283 401 T C 1.289 176.022 174.700 0.054 0.000 1.013 401 T CA -0.656 61.459 62.100 0.026 0.000 0.938 401 T CB 0.210 69.043 68.868 -0.058 0.000 1.298 401 T HN 0.120 nan 8.240 nan 0.000 0.580 402 L N -0.127 121.151 121.223 0.092 0.000 2.291 402 L HA 0.033 4.373 4.340 -0.000 0.000 0.214 402 L C 2.657 179.611 176.870 0.140 0.000 1.120 402 L CA 0.826 55.771 54.840 0.174 0.000 0.799 402 L CB -0.484 41.714 42.059 0.231 0.000 0.925 402 L HN 0.685 nan 8.230 nan 0.000 0.446 403 M N -0.007 119.628 119.600 0.057 0.000 2.175 403 M HA -0.190 4.290 4.480 -0.000 0.000 0.264 403 M C 1.699 177.893 176.300 -0.178 0.000 1.063 403 M CA 1.764 56.918 55.300 -0.243 0.000 1.119 403 M CB -0.444 32.026 32.600 -0.217 0.000 1.377 403 M HN 0.129 nan 8.290 nan 0.000 0.415 404 D N 0.055 120.412 120.400 -0.071 0.000 2.097 404 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 404 D C 1.898 178.181 176.300 -0.028 0.000 0.989 404 D CA 1.727 55.696 54.000 -0.052 0.000 0.827 404 D CB -0.231 40.548 40.800 -0.035 0.000 0.966 404 D HN 0.504 nan 8.370 nan 0.000 0.456 405 A N 1.183 124.031 122.820 0.046 0.000 1.940 405 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 405 A C 2.188 179.934 177.584 0.269 0.000 1.176 405 A CA 1.052 53.205 52.037 0.194 0.000 0.631 405 A CB -0.671 18.529 19.000 0.334 0.000 0.814 405 A HN 0.212 nan 8.150 nan 0.000 0.446 406 L N -0.058 121.239 121.223 0.124 0.000 2.005 406 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 406 L C 2.277 179.189 176.870 0.070 0.000 1.072 406 L CA 1.828 56.721 54.840 0.087 0.000 0.744 406 L CB -0.476 41.474 42.059 -0.182 0.000 0.895 406 L HN 0.436 nan 8.230 nan 0.000 0.433 407 I N -0.924 119.616 120.570 -0.051 0.000 2.194 407 I HA -0.356 3.814 4.170 -0.000 0.000 0.246 407 I C 2.531 178.653 176.117 0.007 0.000 1.093 407 I CA 1.448 62.703 61.300 -0.076 0.000 1.355 407 I CB -0.427 37.457 38.000 -0.194 0.000 1.046 407 I HN 0.318 nan 8.210 nan 0.000 0.413 408 L N 0.066 121.294 121.223 0.007 0.000 2.079 408 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 408 L C 2.736 179.665 176.870 0.098 0.000 1.081 408 L CA 1.581 56.400 54.840 -0.034 0.000 0.752 408 L CB -0.604 41.279 42.059 -0.292 0.000 0.896 408 L HN 0.415 nan 8.230 nan 0.000 0.433 409 H N -0.175 119.020 119.070 0.208 0.000 2.395 409 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 409 H C 2.367 177.770 175.328 0.126 0.000 1.070 409 H CA 1.241 57.413 56.048 0.207 0.000 1.356 409 H CB 0.156 30.009 29.762 0.151 0.000 1.401 409 H HN 0.334 nan 8.280 nan 0.000 0.524 410 R N 0.004 120.623 120.500 0.199 0.000 2.096 410 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 410 R C 2.333 178.705 176.300 0.120 0.000 1.127 410 R CA 0.867 57.042 56.100 0.126 0.000 0.968 410 R CB -0.248 30.092 30.300 0.066 0.000 0.861 410 R HN 0.105 nan 8.270 nan 0.000 0.440 411 L N 1.038 122.329 121.223 0.112 0.000 2.017 411 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 411 L C 1.942 178.899 176.870 0.144 0.000 1.073 411 L CA 1.689 56.598 54.840 0.114 0.000 0.745 411 L CB -0.318 41.795 42.059 0.090 0.000 0.894 411 L HN 0.092 nan 8.230 nan 0.000 0.432 412 I N -0.248 120.427 120.570 0.175 0.000 2.226 412 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 412 I C 2.525 178.802 176.117 0.267 0.000 1.100 412 I CA 1.356 62.792 61.300 0.227 0.000 1.374 412 I CB -1.327 36.831 38.000 0.263 0.000 1.057 412 I HN 0.400 nan 8.210 nan 0.000 0.413 413 E N 1.361 121.701 120.200 0.233 0.000 2.110 413 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 413 E C 2.278 178.981 176.600 0.172 0.000 0.988 413 E CA 1.706 58.226 56.400 0.201 0.000 0.804 413 E CB -0.078 29.701 29.700 0.133 0.000 0.745 413 E HN 0.292 nan 8.360 nan 0.000 0.458 414 S N -0.683 115.099 115.700 0.137 0.000 2.368 414 S HA -0.129 4.340 4.470 -0.000 0.000 0.225 414 S C 1.995 176.648 174.600 0.088 0.000 1.030 414 S CA 1.148 59.410 58.200 0.103 0.000 0.999 414 S CB -0.305 62.954 63.200 0.097 0.000 0.844 414 S HN 0.187 nan 8.310 nan 0.000 0.459 415 V N 0.367 120.330 119.914 0.081 0.000 2.343 415 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 415 V C 1.870 177.909 176.094 -0.092 0.000 1.051 415 V CA 1.701 63.988 62.300 -0.022 0.000 1.036 415 V CB -0.831 30.910 31.823 -0.135 0.000 0.654 415 V HN 0.498 nan 8.190 nan 0.000 0.451 416 Y N -0.085 120.215 120.300 0.000 0.000 2.184 416 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 416 Y C 2.672 178.562 175.900 -0.016 0.000 1.129 416 Y CA 1.618 59.708 58.100 -0.017 0.000 1.144 416 Y CB -0.164 38.289 38.460 -0.012 0.000 0.995 416 Y HN 0.019 nan 8.280 nan 0.000 0.513 417 K N -0.068 120.428 120.400 0.160 0.000 2.063 417 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 417 K C 2.471 179.098 176.600 0.044 0.000 1.048 417 K CA 1.535 57.873 56.287 0.084 0.000 0.928 417 K CB -0.416 32.126 32.500 0.070 0.000 0.713 417 K HN 0.240 nan 8.250 nan 0.000 0.442 418 S N 0.974 116.692 115.700 0.029 0.000 2.368 418 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 418 S C 1.750 176.337 174.600 -0.023 0.000 1.030 418 S CA 1.855 60.052 58.200 -0.003 0.000 0.999 418 S CB -0.306 62.883 63.200 -0.019 0.000 0.844 418 S HN 0.432 nan 8.310 nan 0.000 0.459 419 N N 0.428 119.109 118.700 -0.033 0.000 2.084 419 N HA -0.076 4.664 4.740 -0.000 0.000 0.190 419 N C 1.955 177.441 175.510 -0.039 0.000 1.030 419 N CA 1.882 54.898 53.050 -0.057 0.000 0.849 419 N CB -0.254 38.184 38.487 -0.082 0.000 1.012 419 N HN 0.314 nan 8.380 nan 0.000 0.423 420 M N -0.069 119.530 119.600 -0.002 0.000 2.067 420 M HA -0.107 4.373 4.480 -0.000 0.000 0.260 420 M C 2.020 178.312 176.300 -0.013 0.000 1.069 420 M CA 1.451 56.750 55.300 -0.002 0.000 1.117 420 M CB -0.838 31.773 32.600 0.018 0.000 1.334 420 M HN 0.357 nan 8.290 nan 0.000 0.407 421 M N -0.899 118.697 119.600 -0.007 0.000 2.394 421 M HA 0.055 4.535 4.480 -0.000 0.000 0.264 421 M C 1.097 177.386 176.300 -0.018 0.000 1.073 421 M CA 0.945 56.239 55.300 -0.009 0.000 1.111 421 M CB -0.605 31.994 32.600 -0.002 0.000 1.401 421 M HN 0.541 nan 8.290 nan 0.000 0.448 422 G N 2.571 111.355 108.800 -0.026 0.000 2.272 422 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.280 422 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.280 422 G C -0.034 174.851 174.900 -0.026 0.000 1.067 422 G CA 0.417 45.496 45.100 -0.034 0.000 0.902 422 G HN 0.640 nan 8.290 nan 0.000 0.500 423 S N -1.384 114.303 115.700 -0.023 0.000 2.540 423 S HA 0.760 5.230 4.470 -0.000 0.000 0.275 423 S C -0.112 174.475 174.600 -0.022 0.000 1.123 423 S CA 0.140 58.329 58.200 -0.018 0.000 0.907 423 S CB 2.023 65.217 63.200 -0.009 0.000 1.081 423 S HN 0.756 nan 8.310 nan 0.000 0.476 424 T N 3.320 117.860 114.554 -0.024 0.000 2.946 424 T HA 0.320 4.670 4.350 -0.000 0.000 0.311 424 T C -0.262 174.434 174.700 -0.007 0.000 1.063 424 T CA 0.133 62.217 62.100 -0.027 0.000 1.139 424 T CB -0.302 68.552 68.868 -0.023 0.000 0.994 424 T HN 0.540 nan 8.240 nan 0.000 0.547 425 L N 3.422 124.644 121.223 -0.001 0.000 2.362 425 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 425 L C 0.389 177.283 176.870 0.040 0.000 0.998 425 L CA -1.076 53.776 54.840 0.021 0.000 0.820 425 L CB 1.602 43.677 42.059 0.026 0.000 1.270 425 L HN 0.548 nan 8.230 nan 0.000 0.415 426 N N 2.071 120.799 118.700 0.046 0.000 2.497 426 N HA 0.118 4.858 4.740 -0.000 0.000 0.268 426 N C -0.197 175.359 175.510 0.076 0.000 1.171 426 N CA 0.193 53.282 53.050 0.065 0.000 0.948 426 N CB 1.893 40.415 38.487 0.058 0.000 1.069 426 N HN 0.405 nan 8.380 nan 0.000 0.460 427 V N 2.434 122.410 119.914 0.103 0.000 3.276 427 V HA 0.007 4.127 4.120 -0.000 0.000 0.319 427 V C 1.401 177.562 176.094 0.113 0.000 1.476 427 V CA 0.083 62.449 62.300 0.110 0.000 1.097 427 V CB -0.017 31.887 31.823 0.135 0.000 0.988 427 V HN 0.704 nan 8.190 nan 0.000 0.473 428 S N 1.487 117.256 115.700 0.115 0.000 2.383 428 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 428 S C 1.568 176.208 174.600 0.067 0.000 1.030 428 S CA 1.790 60.059 58.200 0.115 0.000 1.002 428 S CB -0.212 63.064 63.200 0.126 0.000 0.829 428 S HN 0.671 nan 8.310 nan 0.000 0.467 429 N N 1.038 119.789 118.700 0.085 0.000 2.412 429 N HA 0.197 4.937 4.740 -0.000 0.000 0.184 429 N C 1.200 176.699 175.510 -0.018 0.000 1.101 429 N CA -0.004 53.118 53.050 0.121 0.000 0.881 429 N CB -0.334 38.265 38.487 0.187 0.000 0.969 429 N HN 0.189 nan 8.380 nan 0.000 0.459 430 I N 1.374 121.920 120.570 -0.039 0.000 2.227 430 I HA -0.294 3.876 4.170 -0.000 0.000 0.250 430 I C 1.852 177.855 176.117 -0.189 0.000 1.087 430 I CA 1.506 62.765 61.300 -0.069 0.000 1.352 430 I CB -1.157 36.824 38.000 -0.032 0.000 1.043 430 I HN 0.152 nan 8.210 nan 0.000 0.425 431 S N -1.848 113.609 115.700 -0.405 0.000 2.593 431 S HA 0.056 4.526 4.470 -0.000 0.000 0.217 431 S C 0.677 175.010 174.600 -0.446 0.000 0.966 431 S CA -0.356 57.491 58.200 -0.589 0.000 0.914 431 S CB -0.490 62.089 63.200 -1.035 0.000 0.776 431 S HN 0.529 nan 8.310 nan 0.000 0.523 432 H N -0.570 118.468 119.070 -0.054 0.000 2.580 432 H HA 0.673 5.229 4.556 -0.000 0.000 0.324 432 H C -1.366 174.039 175.328 0.127 0.000 1.436 432 H CA -0.777 55.283 56.048 0.020 0.000 1.464 432 H CB 0.542 30.316 29.762 0.018 0.000 1.752 432 H HN 0.240 nan 8.280 nan 0.000 0.726 433 Y N -0.867 119.492 120.300 0.098 0.000 2.232 433 Y HA 0.127 4.677 4.550 -0.000 0.000 0.316 433 Y C -0.934 174.985 175.900 0.031 0.000 1.345 433 Y CA -0.400 57.716 58.100 0.026 0.000 1.315 433 Y CB 1.224 39.669 38.460 -0.025 0.000 1.295 433 Y HN 0.624 nan 8.280 nan 0.000 0.412 434 S N 4.428 119.876 115.700 -0.420 0.000 2.651 434 S HA 0.441 4.911 4.470 -0.000 0.000 0.259 434 S C -1.056 173.228 174.600 -0.526 0.000 1.073 434 S CA 0.036 58.039 58.200 -0.328 0.000 1.090 434 S CB 0.772 63.884 63.200 -0.147 0.000 1.042 434 S HN 0.332 nan 8.310 nan 0.000 0.581 435 L N 0.000 120.745 121.223 -0.797 0.000 2.949 435 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 435 L CA 0.000 54.490 54.840 -0.584 0.000 0.813 435 L CB 0.000 41.919 42.059 -0.233 0.000 0.961 435 L HN 0.000 nan 8.230 nan 0.000 0.502