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 3k2q_1_B DATA FIRST_RESID 3 DATA SEQUENCE IKNAFYAQSG GVTAVINASA CGVIQTARKH PDQIGKVYAG RNGIIGALKE DATA SEQUENCE ELIDTSLESD DAIQALIHTP GGAFGSCRYK XXXXXXXXRE YERLIEVFRA DATA SEQUENCE HDIGYFFYNG GGDSQDTAYK VSQLADRMGY PITCIGVPKT VDNDLPFTDC DATA SEQUENCE CPGFGSVAKY IATSTLEASL DIKSMCETST KVFILEVMGR HAGWIAAAGG DATA SEQUENCE LAGQSEGEPP HVILFPEIPF NREKFLERVD QCVRDYGYCV VVASEGAQYE DATA SEQUENCE XXRFXXXXXX XXXXXXXXXX GVAPALANMV KQALGHKYHW AVADYLQRAA DATA SEQUENCE RHIASATDVE QAYAVGKAAV EMALAGKQAL MPTIVRDQAK PYRWSIGEAN DATA SEQUENCE LSEVANQEKK MPIHYITDNG FGITQDCRDY LQPLIAGESF PPFDDGLPRV DATA SEQUENCE AKLKNQLVEK KLRTEFEL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.088 176.117 -0.049 0.000 1.063 3 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 3 I CB 0.000 37.954 38.000 -0.076 0.000 1.214 4 K N 0.901 121.323 120.400 0.036 0.000 2.511 4 K HA 0.348 4.668 4.320 -0.000 0.000 0.209 4 K C 0.462 177.189 176.600 0.212 0.000 1.301 4 K CA -0.100 56.267 56.287 0.133 0.000 0.967 4 K CB 0.634 33.203 32.500 0.115 0.000 1.109 4 K HN 0.448 nan 8.250 nan 0.000 0.561 5 N N 0.850 119.646 118.700 0.161 0.000 2.408 5 N HA 0.262 5.002 4.740 -0.000 0.000 0.260 5 N C -0.784 174.874 175.510 0.247 0.000 1.242 5 N CA 0.120 53.264 53.050 0.156 0.000 0.959 5 N CB 1.515 40.093 38.487 0.152 0.000 1.201 5 N HN 0.180 nan 8.380 nan 0.000 0.511 6 A N 0.214 123.167 122.820 0.223 0.000 2.380 6 A HA 0.666 4.986 4.320 -0.000 0.000 0.315 6 A C -1.497 176.275 177.584 0.314 0.000 1.101 6 A CA -0.625 51.603 52.037 0.318 0.000 0.771 6 A CB 0.938 20.211 19.000 0.456 0.000 1.287 6 A HN 0.571 nan 8.150 nan 0.000 0.436 7 F N 1.575 121.607 119.950 0.136 0.000 2.477 7 F HA 0.622 5.150 4.527 0.000 0.000 0.335 7 F C -1.294 174.735 175.800 0.381 0.000 1.130 7 F CA -0.627 57.473 58.000 0.167 0.000 0.948 7 F CB 1.332 40.254 39.000 -0.131 0.000 1.154 7 F HN 0.626 nan 8.300 nan 0.000 0.439 8 Y N 5.386 125.424 120.300 -0.437 0.000 2.393 8 Y HA 0.805 5.355 4.550 0.000 0.000 0.341 8 Y C -1.302 174.290 175.900 -0.513 0.000 0.988 8 Y CA -0.806 57.152 58.100 -0.237 0.000 1.078 8 Y CB 1.445 39.812 38.460 -0.154 0.000 1.203 8 Y HN 0.834 nan 8.280 nan 0.000 0.453 9 A N 5.433 127.774 122.820 -0.799 0.000 2.572 9 A HA 0.626 4.946 4.320 -0.000 0.000 0.295 9 A C -1.598 175.775 177.584 -0.353 0.000 1.072 9 A CA -0.964 50.825 52.037 -0.414 0.000 0.691 9 A CB 1.747 20.859 19.000 0.186 0.000 1.291 9 A HN 0.779 nan 8.150 nan 0.000 0.404 10 Q N 0.027 119.746 119.800 -0.135 0.000 2.248 10 Q HA 0.733 5.073 4.340 -0.000 0.000 0.263 10 Q C -0.609 175.395 176.000 0.007 0.000 1.007 10 Q CA -0.644 55.107 55.803 -0.087 0.000 0.877 10 Q CB 2.039 30.782 28.738 0.007 0.000 1.315 10 Q HN 0.696 nan 8.270 nan 0.000 0.454 11 S N -0.371 115.270 115.700 -0.099 0.000 2.536 11 S HA 0.751 5.221 4.470 -0.000 0.000 0.271 11 S C -0.489 174.079 174.600 -0.055 0.000 1.134 11 S CA 0.406 58.558 58.200 -0.081 0.000 0.897 11 S CB 1.251 64.254 63.200 -0.329 0.000 1.094 11 S HN 0.993 nan 8.310 nan 0.000 0.473 12 G N 2.349 111.154 108.800 0.009 0.000 2.632 12 G HA2 0.115 4.075 3.960 -0.000 0.000 0.224 12 G HA3 0.115 4.075 3.960 -0.000 0.000 0.224 12 G C 0.298 175.211 174.900 0.021 0.000 1.341 12 G CA -0.242 44.870 45.100 0.019 0.000 0.880 12 G HN 1.513 nan 8.290 nan 0.000 0.566 13 G N -0.584 108.234 108.800 0.029 0.000 2.441 13 G HA2 0.635 4.595 3.960 -0.000 0.000 0.243 13 G HA3 0.635 4.595 3.960 -0.000 0.000 0.243 13 G C 0.851 175.750 174.900 -0.003 0.000 1.281 13 G CA 0.792 45.906 45.100 0.022 0.000 0.854 13 G HN 2.031 nan 8.290 nan 0.000 0.560 14 V N 0.550 120.442 119.914 -0.036 0.000 3.385 14 V HA 0.794 4.914 4.120 -0.000 0.000 0.301 14 V C 0.550 176.624 176.094 -0.034 0.000 1.082 14 V CA -0.452 61.823 62.300 -0.041 0.000 1.085 14 V CB 1.178 32.957 31.823 -0.072 0.000 1.152 14 V HN 0.705 nan 8.190 nan 0.000 0.465 15 T N -0.022 114.514 114.554 -0.030 0.000 2.865 15 T HA 0.695 5.045 4.350 -0.000 0.000 0.294 15 T C 0.897 175.575 174.700 -0.036 0.000 1.119 15 T CA 0.095 62.181 62.100 -0.023 0.000 1.007 15 T CB 1.750 70.615 68.868 -0.005 0.000 1.225 15 T HN 1.105 nan 8.240 nan 0.000 0.515 16 A N 0.622 123.419 122.820 -0.038 0.000 2.067 16 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 16 A C 1.737 179.302 177.584 -0.031 0.000 1.158 16 A CA 1.766 53.778 52.037 -0.040 0.000 0.661 16 A CB -0.507 18.464 19.000 -0.049 0.000 0.801 16 A HN 0.901 nan 8.150 nan 0.000 0.452 17 V N -3.698 116.202 119.914 -0.024 0.000 3.346 17 V HA 0.333 4.453 4.120 -0.000 0.000 0.309 17 V C 1.496 177.588 176.094 -0.003 0.000 1.457 17 V CA 0.263 62.555 62.300 -0.013 0.000 1.069 17 V CB -0.532 31.283 31.823 -0.013 0.000 0.944 17 V HN 0.382 nan 8.190 nan 0.000 0.449 18 I N 1.182 121.751 120.570 -0.003 0.000 2.567 18 I HA -0.146 4.024 4.170 -0.000 0.000 0.257 18 I C 2.048 178.186 176.117 0.036 0.000 1.184 18 I CA 1.480 62.794 61.300 0.023 0.000 1.451 18 I CB 0.029 38.044 38.000 0.025 0.000 1.089 18 I HN 0.369 nan 8.210 nan 0.000 0.441 19 N N 1.099 119.793 118.700 -0.011 0.000 2.457 19 N HA -0.004 4.736 4.740 -0.000 0.000 0.180 19 N C 1.753 177.240 175.510 -0.037 0.000 1.050 19 N CA 1.079 54.101 53.050 -0.046 0.000 0.906 19 N CB -0.021 38.393 38.487 -0.121 0.000 0.968 19 N HN 0.468 nan 8.380 nan 0.000 0.445 20 A N 0.255 123.074 122.820 -0.002 0.000 1.898 20 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 20 A C 2.451 180.040 177.584 0.008 0.000 1.181 20 A CA 1.361 53.431 52.037 0.055 0.000 0.620 20 A CB -0.521 18.529 19.000 0.083 0.000 0.819 20 A HN 0.207 nan 8.150 nan 0.000 0.442 21 S N 0.109 115.798 115.700 -0.018 0.000 2.356 21 S HA -0.086 4.384 4.470 -0.000 0.000 0.223 21 S C 2.322 176.803 174.600 -0.200 0.000 1.032 21 S CA 1.255 59.410 58.200 -0.076 0.000 1.005 21 S CB -0.526 62.688 63.200 0.022 0.000 0.867 21 S HN 0.805 nan 8.310 nan 0.000 0.449 22 A N 0.117 122.848 122.820 -0.147 0.000 1.978 22 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 22 A C 2.421 179.784 177.584 -0.369 0.000 1.170 22 A CA 1.700 53.495 52.037 -0.403 0.000 0.636 22 A CB -1.310 17.659 19.000 -0.052 0.000 0.810 22 A HN 0.638 nan 8.150 nan 0.000 0.448 23 C N -0.853 118.310 119.300 -0.228 0.000 2.476 23 C HA 0.118 4.578 4.460 -0.000 0.000 0.278 23 C C 2.961 177.689 174.990 -0.438 0.000 1.274 23 C CA 1.082 59.993 59.018 -0.179 0.000 1.713 23 C CB -1.505 26.255 27.740 0.034 0.000 2.039 23 C HN 0.607 nan 8.230 nan 0.000 0.484 24 G N -0.315 107.969 108.800 -0.860 0.000 2.442 24 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 24 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 24 G C 1.805 176.267 174.900 -0.730 0.000 1.141 24 G CA 1.286 45.501 45.100 -1.474 0.000 0.763 24 G HN 0.572 nan 8.290 nan 0.000 0.554 25 V N 0.546 120.111 119.914 -0.583 0.000 2.346 25 V HA 0.024 4.144 4.120 -0.000 0.000 0.244 25 V C 2.628 178.425 176.094 -0.495 0.000 1.037 25 V CA 1.334 63.289 62.300 -0.576 0.000 1.029 25 V CB -0.255 31.174 31.823 -0.657 0.000 0.663 25 V HN 0.409 nan 8.190 nan 0.000 0.454 26 I N -0.082 120.230 120.570 -0.430 0.000 2.202 26 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 26 I C 2.771 178.772 176.117 -0.193 0.000 1.091 26 I CA 1.891 63.018 61.300 -0.288 0.000 1.368 26 I CB -0.422 37.450 38.000 -0.213 0.000 1.058 26 I HN 0.396 nan 8.210 nan 0.000 0.410 27 Q N 0.084 119.784 119.800 -0.165 0.000 2.084 27 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 27 Q C 2.286 178.251 176.000 -0.059 0.000 0.978 27 Q CA 2.305 58.066 55.803 -0.070 0.000 0.844 27 Q CB -0.375 28.377 28.738 0.024 0.000 0.898 27 Q HN 0.634 nan 8.270 nan 0.000 0.426 28 T N -1.475 113.018 114.554 -0.101 0.000 2.904 28 T HA 0.028 4.378 4.350 -0.000 0.000 0.267 28 T C 1.981 176.692 174.700 0.020 0.000 1.059 28 T CA 0.899 62.984 62.100 -0.025 0.000 1.137 28 T CB -0.149 68.674 68.868 -0.076 0.000 0.879 28 T HN 0.252 nan 8.240 nan 0.000 0.467 29 A N 2.061 124.813 122.820 -0.113 0.000 1.933 29 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 29 A C 2.560 180.132 177.584 -0.021 0.000 1.175 29 A CA 1.182 53.157 52.037 -0.104 0.000 0.628 29 A CB -0.632 18.257 19.000 -0.184 0.000 0.814 29 A HN 0.551 nan 8.150 nan 0.000 0.444 30 R N -0.343 120.132 120.500 -0.041 0.000 2.237 30 R HA -0.014 4.326 4.340 -0.000 0.000 0.219 30 R C 1.008 177.288 176.300 -0.033 0.000 1.080 30 R CA 1.024 57.103 56.100 -0.034 0.000 0.995 30 R CB -0.127 30.147 30.300 -0.043 0.000 0.875 30 R HN 0.435 nan 8.270 nan 0.000 0.462 31 K N 0.089 120.476 120.400 -0.023 0.000 2.476 31 K HA 0.047 4.367 4.320 -0.000 0.000 0.196 31 K C -0.085 176.250 176.600 -0.442 0.000 1.025 31 K CA 0.361 56.549 56.287 -0.165 0.000 1.138 31 K CB 0.382 32.787 32.500 -0.157 0.000 0.860 31 K HN 0.282 nan 8.250 nan 0.000 0.515 32 H N -0.309 118.732 119.070 -0.049 0.000 3.038 32 H HA 0.085 4.641 4.556 -0.000 0.000 0.223 32 H C -2.123 173.187 175.328 -0.030 0.000 1.400 32 H CA -1.145 54.879 56.048 -0.039 0.000 1.153 32 H CB 0.864 30.593 29.762 -0.056 0.000 2.234 32 H HN 0.053 nan 8.280 nan 0.000 0.541 33 P HA -0.168 nan 4.420 nan 0.000 0.222 33 P C 0.887 178.213 177.300 0.042 0.000 1.142 33 P CA 1.269 64.384 63.100 0.025 0.000 0.788 33 P CB 0.251 31.950 31.700 -0.001 0.000 0.767 34 D N -1.294 119.138 120.400 0.054 0.000 2.339 34 D HA -0.049 4.591 4.640 -0.000 0.000 0.217 34 D C 1.440 177.790 176.300 0.084 0.000 1.050 34 D CA 0.334 54.370 54.000 0.059 0.000 0.856 34 D CB -0.013 40.816 40.800 0.048 0.000 0.922 34 D HN 0.303 nan 8.370 nan 0.000 0.518 35 Q N -0.289 119.572 119.800 0.101 0.000 2.384 35 Q HA 0.351 4.691 4.340 -0.000 0.000 0.264 35 Q C 0.376 176.463 176.000 0.145 0.000 0.825 35 Q CA 0.167 56.041 55.803 0.119 0.000 0.984 35 Q CB 2.024 30.816 28.738 0.089 0.000 1.183 35 Q HN 0.178 nan 8.270 nan 0.000 0.537 36 I N 0.557 121.179 120.570 0.086 0.000 2.498 36 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 36 I C 0.295 176.447 176.117 0.060 0.000 1.032 36 I CA -0.768 60.581 61.300 0.083 0.000 1.073 36 I CB 2.021 39.985 38.000 -0.060 0.000 1.251 36 I HN 0.084 nan 8.210 nan 0.000 0.426 37 G N 5.392 114.234 108.800 0.069 0.000 3.229 37 G HA2 0.254 4.214 3.960 -0.000 0.000 0.165 37 G HA3 0.254 4.214 3.960 -0.000 0.000 0.165 37 G C -0.001 174.863 174.900 -0.061 0.000 1.753 37 G CA -0.384 44.724 45.100 0.013 0.000 1.054 37 G HN 0.494 nan 8.290 nan 0.000 0.544 38 K N -0.371 119.939 120.400 -0.151 0.000 2.237 38 K HA 0.403 4.722 4.320 -0.000 0.000 0.270 38 K C -0.901 175.457 176.600 -0.403 0.000 1.015 38 K CA -0.272 55.825 56.287 -0.318 0.000 0.949 38 K CB 1.902 34.095 32.500 -0.511 0.000 0.976 38 K HN 0.027 nan 8.250 nan 0.000 0.472 39 V N 4.323 124.037 119.914 -0.333 0.000 2.333 39 V HA 0.140 4.260 4.120 -0.000 0.000 0.274 39 V C -0.874 175.063 176.094 -0.262 0.000 1.028 39 V CA -0.608 61.559 62.300 -0.222 0.000 0.851 39 V CB -0.184 31.548 31.823 -0.153 0.000 1.000 39 V HN 0.503 nan 8.190 nan 0.000 0.456 40 Y N 2.876 123.171 120.300 -0.009 0.000 2.310 40 Y HA 0.687 5.237 4.550 0.000 0.000 0.326 40 Y C 0.551 176.302 175.900 -0.248 0.000 1.151 40 Y CA -0.827 57.237 58.100 -0.060 0.000 1.195 40 Y CB 1.521 40.025 38.460 0.073 0.000 1.210 40 Y HN 0.644 nan 8.280 nan 0.000 0.483 41 A N 1.557 124.273 122.820 -0.174 0.000 2.342 41 A HA 0.694 5.014 4.320 -0.000 0.000 0.323 41 A C 0.179 177.582 177.584 -0.301 0.000 1.125 41 A CA -0.465 51.277 52.037 -0.493 0.000 0.785 41 A CB 0.481 18.869 19.000 -1.021 0.000 1.221 41 A HN 0.906 nan 8.150 nan 0.000 0.463 42 G N 1.669 110.227 108.800 -0.403 0.000 2.358 42 G HA2 0.389 4.349 3.960 -0.000 0.000 0.273 42 G HA3 0.389 4.349 3.960 -0.000 0.000 0.273 42 G C 0.197 175.143 174.900 0.078 0.000 1.215 42 G CA -0.460 44.683 45.100 0.071 0.000 0.910 42 G HN 0.715 nan 8.290 nan 0.000 0.467 43 R N 2.702 123.257 120.500 0.092 0.000 2.404 43 R HA -0.016 4.324 4.340 -0.000 0.000 0.315 43 R C 0.502 176.852 176.300 0.085 0.000 1.032 43 R CA 0.264 56.419 56.100 0.091 0.000 0.992 43 R CB -0.497 29.836 30.300 0.056 0.000 0.959 43 R HN 0.878 nan 8.270 nan 0.000 0.428 44 N N 2.308 121.070 118.700 0.102 0.000 2.747 44 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 44 N C 0.297 175.865 175.510 0.096 0.000 1.107 44 N CA 0.449 53.547 53.050 0.081 0.000 0.707 44 N CB -0.683 37.829 38.487 0.042 0.000 1.054 44 N HN 1.063 nan 8.380 nan 0.000 0.555 45 G N 0.341 109.222 108.800 0.135 0.000 2.568 45 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.222 45 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.222 45 G C 0.718 175.763 174.900 0.241 0.000 1.321 45 G CA -0.172 45.045 45.100 0.196 0.000 0.893 45 G HN 0.434 nan 8.290 nan 0.000 0.569 46 I N -0.304 120.433 120.570 0.278 0.000 2.756 46 I HA 0.015 4.185 4.170 -0.000 0.000 0.262 46 I C 2.521 178.644 176.117 0.010 0.000 1.225 46 I CA 0.596 62.001 61.300 0.175 0.000 1.472 46 I CB -0.591 37.470 38.000 0.102 0.000 1.094 46 I HN 0.376 nan 8.210 nan 0.000 0.454 47 I N 2.757 123.310 120.570 -0.028 0.000 2.335 47 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 47 I C 2.749 178.797 176.117 -0.115 0.000 1.129 47 I CA 1.823 63.014 61.300 -0.182 0.000 1.402 47 I CB -1.886 36.000 38.000 -0.189 0.000 1.069 47 I HN 0.360 nan 8.210 nan 0.000 0.424 48 G N 0.583 109.380 108.800 -0.004 0.000 2.421 48 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 48 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 48 G C 1.869 176.755 174.900 -0.024 0.000 1.171 48 G CA 1.019 46.134 45.100 0.025 0.000 0.775 48 G HN 0.496 nan 8.290 nan 0.000 0.543 49 A N 0.260 123.054 122.820 -0.044 0.000 1.873 49 A HA 0.118 4.438 4.320 -0.000 0.000 0.215 49 A C 2.366 179.738 177.584 -0.353 0.000 1.186 49 A CA 1.401 53.241 52.037 -0.329 0.000 0.616 49 A CB -0.462 18.110 19.000 -0.713 0.000 0.823 49 A HN 0.282 nan 8.150 nan 0.000 0.442 50 L N -0.114 120.930 121.223 -0.300 0.000 2.012 50 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 50 L C 2.072 178.800 176.870 -0.238 0.000 1.073 50 L CA 2.088 56.763 54.840 -0.276 0.000 0.748 50 L CB -0.497 41.411 42.059 -0.251 0.000 0.891 50 L HN 0.357 nan 8.230 nan 0.000 0.431 51 K N -0.615 119.657 120.400 -0.212 0.000 2.444 51 K HA 0.014 4.334 4.320 -0.000 0.000 0.193 51 K C 0.270 176.766 176.600 -0.173 0.000 1.024 51 K CA 0.090 56.255 56.287 -0.204 0.000 1.077 51 K CB 0.103 32.489 32.500 -0.189 0.000 0.833 51 K HN 0.214 nan 8.250 nan 0.000 0.517 52 E N 1.929 122.025 120.200 -0.172 0.000 2.320 52 E HA -0.215 4.135 4.350 -0.000 0.000 0.234 52 E C -1.370 175.158 176.600 -0.120 0.000 1.183 52 E CA 0.320 56.632 56.400 -0.146 0.000 0.713 52 E CB -0.981 28.651 29.700 -0.113 0.000 1.226 52 E HN 0.366 nan 8.360 nan 0.000 0.382 53 E N 1.058 121.199 120.200 -0.098 0.000 2.267 53 E HA 0.224 4.574 4.350 -0.000 0.000 0.241 53 E C -0.854 175.719 176.600 -0.045 0.000 0.950 53 E CA -0.632 55.727 56.400 -0.069 0.000 0.776 53 E CB 0.660 30.332 29.700 -0.047 0.000 1.207 53 E HN 0.058 nan 8.360 nan 0.000 0.436 54 L N 3.213 124.369 121.223 -0.113 0.000 2.275 54 L HA 0.387 4.727 4.340 -0.000 0.000 0.288 54 L C -0.061 176.767 176.870 -0.069 0.000 1.046 54 L CA -0.340 54.431 54.840 -0.115 0.000 0.805 54 L CB 0.935 42.742 42.059 -0.419 0.000 1.193 54 L HN 0.440 nan 8.230 nan 0.000 0.426 55 I N 2.797 123.373 120.570 0.011 0.000 2.342 55 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 55 I C 0.071 176.274 176.117 0.142 0.000 1.010 55 I CA -0.415 60.913 61.300 0.046 0.000 1.308 55 I CB 1.101 39.114 38.000 0.021 0.000 1.400 55 I HN 0.512 nan 8.210 nan 0.000 0.488 56 D N 5.191 125.696 120.400 0.175 0.000 2.422 56 D HA 0.022 4.662 4.640 -0.000 0.000 0.227 56 D C 1.266 177.614 176.300 0.081 0.000 1.190 56 D CA -0.195 53.943 54.000 0.230 0.000 0.905 56 D CB 0.886 41.822 40.800 0.227 0.000 1.034 56 D HN 0.646 nan 8.370 nan 0.000 0.507 57 T N -0.411 114.145 114.554 0.004 0.000 3.160 57 T HA -0.092 4.258 4.350 -0.000 0.000 0.257 57 T C 1.633 176.322 174.700 -0.020 0.000 1.147 57 T CA 0.731 62.824 62.100 -0.011 0.000 1.064 57 T CB -0.166 68.654 68.868 -0.080 0.000 0.949 57 T HN 0.205 nan 8.240 nan 0.000 0.526 58 S N 1.435 117.112 115.700 -0.038 0.000 2.461 58 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 58 S C 1.788 176.387 174.600 -0.002 0.000 1.005 58 S CA 0.044 58.221 58.200 -0.038 0.000 0.942 58 S CB -0.776 62.386 63.200 -0.064 0.000 0.776 58 S HN 0.581 nan 8.310 nan 0.000 0.514 59 L N 0.539 121.774 121.223 0.020 0.000 2.610 59 L HA 0.293 4.633 4.340 -0.000 0.000 0.232 59 L C 0.573 177.461 176.870 0.030 0.000 1.149 59 L CA 0.246 55.103 54.840 0.029 0.000 0.872 59 L CB -0.478 41.607 42.059 0.043 0.000 0.992 59 L HN 0.203 nan 8.230 nan 0.000 0.447 60 E N 0.715 120.932 120.200 0.029 0.000 2.197 60 E HA 0.175 4.525 4.350 -0.000 0.000 0.281 60 E C 0.060 176.671 176.600 0.019 0.000 0.995 60 E CA -0.250 56.170 56.400 0.033 0.000 0.808 60 E CB 1.073 30.806 29.700 0.054 0.000 1.093 60 E HN 0.127 nan 8.360 nan 0.000 0.394 61 S N 2.609 118.320 115.700 0.017 0.000 2.579 61 S HA 0.057 4.527 4.470 -0.000 0.000 0.275 61 S C 0.592 175.198 174.600 0.010 0.000 1.345 61 S CA -0.593 57.614 58.200 0.012 0.000 1.031 61 S CB 0.830 64.037 63.200 0.013 0.000 0.892 61 S HN 0.455 nan 8.310 nan 0.000 0.529 62 D N 1.250 121.654 120.400 0.007 0.000 2.158 62 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 62 D C 1.245 177.552 176.300 0.012 0.000 0.995 62 D CA 1.417 55.421 54.000 0.007 0.000 0.846 62 D CB -0.332 40.471 40.800 0.006 0.000 0.941 62 D HN 0.631 nan 8.370 nan 0.000 0.456 63 D N 0.372 120.781 120.400 0.014 0.000 2.084 63 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 63 D C 2.076 178.385 176.300 0.014 0.000 0.990 63 D CA 1.505 55.517 54.000 0.020 0.000 0.826 63 D CB -0.469 40.344 40.800 0.022 0.000 0.971 63 D HN 0.122 nan 8.370 nan 0.000 0.453 64 A N 1.269 124.093 122.820 0.006 0.000 1.892 64 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 64 A C 2.211 179.780 177.584 -0.026 0.000 1.188 64 A CA 1.303 53.334 52.037 -0.010 0.000 0.631 64 A CB -0.737 18.263 19.000 0.001 0.000 0.822 64 A HN 0.183 nan 8.150 nan 0.000 0.447 65 I N -0.249 120.317 120.570 -0.006 0.000 2.264 65 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 65 I C 2.599 178.707 176.117 -0.015 0.000 1.111 65 I CA 2.055 63.351 61.300 -0.008 0.000 1.382 65 I CB -1.373 36.628 38.000 0.002 0.000 1.060 65 I HN 0.510 nan 8.210 nan 0.000 0.418 66 Q N 1.566 121.367 119.800 0.002 0.000 2.170 66 Q HA -0.080 4.260 4.340 -0.000 0.000 0.203 66 Q C 2.183 178.171 176.000 -0.020 0.000 0.976 66 Q CA 2.034 57.850 55.803 0.022 0.000 0.858 66 Q CB -0.344 28.418 28.738 0.041 0.000 0.907 66 Q HN 0.444 nan 8.270 nan 0.000 0.433 67 A N 0.283 123.052 122.820 -0.086 0.000 2.019 67 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 67 A C 2.027 179.278 177.584 -0.555 0.000 1.164 67 A CA 1.193 53.023 52.037 -0.346 0.000 0.644 67 A CB -0.759 18.111 19.000 -0.217 0.000 0.805 67 A HN 0.486 nan 8.150 nan 0.000 0.449 68 L N -0.134 120.928 121.223 -0.268 0.000 2.189 68 L HA -0.220 4.120 4.340 -0.000 0.000 0.214 68 L C 2.383 179.146 176.870 -0.178 0.000 1.097 68 L CA 1.634 56.340 54.840 -0.222 0.000 0.764 68 L CB -0.674 41.303 42.059 -0.136 0.000 0.900 68 L HN 0.733 nan 8.230 nan 0.000 0.436 69 I N -2.326 118.174 120.570 -0.117 0.000 3.428 69 I HA -0.132 4.038 4.170 -0.000 0.000 0.286 69 I C 1.630 177.757 176.117 0.017 0.000 1.287 69 I CA 0.843 62.141 61.300 -0.004 0.000 1.396 69 I CB -0.388 37.659 38.000 0.078 0.000 1.062 69 I HN 0.360 nan 8.210 nan 0.000 0.471 70 H N -0.066 118.993 119.070 -0.018 0.000 2.575 70 H HA 0.301 4.857 4.556 0.000 0.000 0.256 70 H C -0.388 174.912 175.328 -0.048 0.000 1.162 70 H CA -0.269 55.762 56.048 -0.028 0.000 0.969 70 H CB 0.031 29.778 29.762 -0.025 0.000 1.796 70 H HN 0.239 nan 8.280 nan 0.000 0.607 71 T N 2.491 116.964 114.554 -0.135 0.000 2.841 71 T HA 0.362 4.712 4.350 -0.000 0.000 0.285 71 T C -2.934 171.713 174.700 -0.089 0.000 0.991 71 T CA -1.750 60.283 62.100 -0.112 0.000 0.966 71 T CB 2.767 71.514 68.868 -0.202 0.000 0.962 71 T HN 0.142 nan 8.240 nan 0.000 0.438 72 P HA 0.550 nan 4.420 nan 0.000 0.277 72 P C 0.758 178.007 177.300 -0.085 0.000 1.276 72 P CA 0.577 63.641 63.100 -0.060 0.000 0.788 72 P CB 0.179 31.854 31.700 -0.041 0.000 1.114 73 G N -1.105 107.645 108.800 -0.084 0.000 2.698 73 G HA2 0.069 4.029 3.960 -0.000 0.000 0.233 73 G HA3 0.069 4.029 3.960 -0.000 0.000 0.233 73 G C -0.095 174.749 174.900 -0.095 0.000 1.352 73 G CA -0.368 44.674 45.100 -0.097 0.000 0.879 73 G HN 0.765 nan 8.290 nan 0.000 0.567 74 G N -1.448 107.295 108.800 -0.094 0.000 2.522 74 G HA2 0.734 4.694 3.960 -0.000 0.000 0.318 74 G HA3 0.734 4.694 3.960 -0.000 0.000 0.318 74 G C 0.879 175.675 174.900 -0.172 0.000 1.192 74 G CA 1.055 46.103 45.100 -0.088 0.000 0.988 74 G HN 1.931 nan 8.290 nan 0.000 0.480 75 A N 2.480 125.082 122.820 -0.363 0.000 2.024 75 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 75 A C 1.411 178.671 177.584 -0.540 0.000 1.164 75 A CA 1.213 52.915 52.037 -0.558 0.000 0.643 75 A CB -0.272 18.210 19.000 -0.864 0.000 0.806 75 A HN 0.619 nan 8.150 nan 0.000 0.451 76 F N -1.129 118.843 119.950 0.036 0.000 2.678 76 F HA 0.465 4.992 4.527 -0.000 0.000 0.305 76 F C 1.345 177.159 175.800 0.023 0.000 1.090 76 F CA -0.002 58.020 58.000 0.036 0.000 1.272 76 F CB -0.341 38.696 39.000 0.063 0.000 1.060 76 F HN 0.397 nan 8.300 nan 0.000 0.576 77 G N 0.418 109.283 108.800 0.110 0.000 2.699 77 G HA2 0.163 4.123 3.960 -0.000 0.000 0.686 77 G HA3 0.163 4.123 3.960 -0.000 0.000 0.686 77 G C -0.669 174.286 174.900 0.091 0.000 1.301 77 G CA -0.411 44.732 45.100 0.072 0.000 0.816 77 G HN 0.434 nan 8.290 nan 0.000 0.595 78 S N -1.605 114.131 115.700 0.060 0.000 2.705 78 S HA 0.910 5.380 4.470 -0.000 0.000 0.280 78 S C -0.009 174.633 174.600 0.069 0.000 1.174 78 S CA 0.762 59.004 58.200 0.070 0.000 0.823 78 S CB 1.287 64.513 63.200 0.044 0.000 1.162 78 S HN 2.572 nan 8.310 nan 0.000 0.487 79 C N 0.654 120.009 119.300 0.092 0.000 3.321 79 C HA 0.772 5.232 4.460 -0.000 0.000 0.329 79 C C 0.092 175.160 174.990 0.130 0.000 1.394 79 C CA -0.735 58.347 59.018 0.106 0.000 1.291 79 C CB 0.820 28.630 27.740 0.117 0.000 1.606 79 C HN 1.055 nan 8.230 nan 0.000 0.463 80 R N -0.982 119.605 120.500 0.145 0.000 2.468 80 R HA 0.291 4.631 4.340 -0.000 0.000 0.280 80 R C -0.348 176.057 176.300 0.174 0.000 0.963 80 R CA -0.380 55.801 56.100 0.135 0.000 1.083 80 R CB -0.285 30.078 30.300 0.105 0.000 1.200 80 R HN 0.723 nan 8.270 nan 0.000 0.541 81 Y N 1.504 121.846 120.300 0.071 0.000 2.717 81 Y HA -0.045 4.505 4.550 -0.000 0.000 0.330 81 Y C -0.074 175.873 175.900 0.078 0.000 1.217 81 Y CA 0.888 59.028 58.100 0.066 0.000 1.506 81 Y CB 0.342 38.837 38.460 0.058 0.000 1.268 81 Y HN -0.070 nan 8.280 nan 0.000 0.561 92 E N 0.879 121.083 120.200 0.006 0.000 2.046 92 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 92 E C 1.593 178.080 176.600 -0.190 0.000 0.982 92 E CA 1.578 57.920 56.400 -0.096 0.000 0.800 92 E CB -0.102 29.537 29.700 -0.102 0.000 0.756 92 E HN 0.262 nan 8.360 nan 0.000 0.449 93 Y N 1.331 121.589 120.300 -0.070 0.000 2.242 93 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 93 Y C 2.427 178.247 175.900 -0.134 0.000 1.137 93 Y CA 1.411 59.454 58.100 -0.096 0.000 1.181 93 Y CB -0.061 38.370 38.460 -0.048 0.000 0.989 93 Y HN 0.102 nan 8.280 nan 0.000 0.527 94 E N 0.478 120.708 120.200 0.049 0.000 2.106 94 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 94 E C 2.271 178.803 176.600 -0.114 0.000 0.984 94 E CA 1.029 57.417 56.400 -0.019 0.000 0.806 94 E CB -0.005 29.694 29.700 -0.001 0.000 0.750 94 E HN 0.220 nan 8.360 nan 0.000 0.458 95 R N 0.694 121.103 120.500 -0.151 0.000 2.115 95 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 95 R C 2.221 178.290 176.300 -0.386 0.000 1.111 95 R CA 1.006 56.972 56.100 -0.222 0.000 0.976 95 R CB -0.507 29.677 30.300 -0.194 0.000 0.870 95 R HN 0.271 nan 8.270 nan 0.000 0.445 96 L N -0.210 120.724 121.223 -0.483 0.000 2.046 96 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 96 L C 2.206 178.451 176.870 -1.042 0.000 1.077 96 L CA 1.350 55.645 54.840 -0.909 0.000 0.747 96 L CB -0.285 41.274 42.059 -0.832 0.000 0.896 96 L HN 0.229 nan 8.230 nan 0.000 0.432 97 I N -0.713 119.568 120.570 -0.482 0.000 2.500 97 I HA -0.214 3.956 4.170 -0.000 0.000 0.252 97 I C 2.318 178.279 176.117 -0.260 0.000 1.142 97 I CA 0.901 62.051 61.300 -0.249 0.000 1.451 97 I CB -0.182 37.779 38.000 -0.065 0.000 1.093 97 I HN 0.249 nan 8.210 nan 0.000 0.430 98 E N 0.548 120.589 120.200 -0.266 0.000 2.077 98 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 98 E C 2.292 178.749 176.600 -0.239 0.000 0.989 98 E CA 1.920 58.184 56.400 -0.227 0.000 0.800 98 E CB -0.068 29.523 29.700 -0.181 0.000 0.746 98 E HN 0.503 nan 8.360 nan 0.000 0.452 99 V N -1.456 118.273 119.914 -0.309 0.000 2.719 99 V HA -0.114 4.006 4.120 -0.000 0.000 0.252 99 V C 1.905 177.965 176.094 -0.056 0.000 1.065 99 V CA 0.993 63.168 62.300 -0.209 0.000 1.086 99 V CB -0.556 31.094 31.823 -0.290 0.000 0.700 99 V HN 0.027 nan 8.190 nan 0.000 0.467 100 F N 2.599 122.407 119.950 -0.236 0.000 2.113 100 F HA 0.039 4.566 4.527 0.000 0.000 0.297 100 F C 2.811 178.518 175.800 -0.156 0.000 1.103 100 F CA 1.970 59.842 58.000 -0.215 0.000 1.248 100 F CB -0.967 37.856 39.000 -0.295 0.000 0.999 100 F HN 0.293 nan 8.300 nan 0.000 0.475 101 R N 0.688 121.157 120.500 -0.051 0.000 2.148 101 R HA 0.069 4.409 4.340 -0.000 0.000 0.223 101 R C 2.066 178.261 176.300 -0.175 0.000 1.088 101 R CA 1.212 57.188 56.100 -0.207 0.000 0.985 101 R CB -0.911 29.056 30.300 -0.555 0.000 0.880 101 R HN 0.103 nan 8.270 nan 0.000 0.451 102 A N 0.924 123.637 122.820 -0.178 0.000 2.067 102 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 102 A C 1.103 178.488 177.584 -0.332 0.000 1.158 102 A CA 0.964 52.848 52.037 -0.255 0.000 0.661 102 A CB -0.468 18.352 19.000 -0.300 0.000 0.801 102 A HN 0.460 nan 8.150 nan 0.000 0.452 103 H N -0.822 118.224 119.070 -0.041 0.000 2.592 103 H HA 0.107 4.663 4.556 0.000 0.000 0.279 103 H C -0.546 174.838 175.328 0.094 0.000 1.089 103 H CA 0.116 56.174 56.048 0.017 0.000 1.150 103 H CB 0.335 30.082 29.762 -0.025 0.000 1.575 103 H HN 0.412 nan 8.280 nan 0.000 0.547 104 D N 0.987 121.448 120.400 0.101 0.000 2.723 104 D HA -0.177 4.463 4.640 -0.000 0.000 0.236 104 D C -0.120 176.239 176.300 0.098 0.000 1.138 104 D CA 0.522 54.570 54.000 0.079 0.000 0.676 104 D CB -1.393 39.465 40.800 0.096 0.000 1.069 104 D HN 0.456 nan 8.370 nan 0.000 0.430 105 I N 0.307 120.922 120.570 0.074 0.000 2.307 105 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 105 I C 1.681 177.709 176.117 -0.148 0.000 1.021 105 I CA 0.018 61.319 61.300 0.001 0.000 1.224 105 I CB 1.629 39.594 38.000 -0.058 0.000 1.376 105 I HN 0.088 nan 8.210 nan 0.000 0.470 106 G N 5.726 114.394 108.800 -0.220 0.000 3.044 106 G HA2 0.110 4.070 3.960 -0.000 0.000 0.223 106 G HA3 0.110 4.070 3.960 -0.000 0.000 0.223 106 G C -0.102 174.422 174.900 -0.628 0.000 1.123 106 G CA 0.179 45.022 45.100 -0.428 0.000 0.765 106 G HN 0.402 nan 8.290 nan 0.000 0.546 107 Y N -0.300 119.899 120.300 -0.169 0.000 2.364 107 Y HA 0.621 5.171 4.550 0.000 0.000 0.340 107 Y C -1.202 174.462 175.900 -0.393 0.000 0.975 107 Y CA -1.933 55.968 58.100 -0.330 0.000 1.089 107 Y CB 1.894 40.179 38.460 -0.293 0.000 1.192 107 Y HN -0.051 nan 8.280 nan 0.000 0.454 108 F N 5.155 124.781 119.950 -0.540 0.000 2.500 108 F HA 0.547 5.074 4.527 0.000 0.000 0.349 108 F C -1.993 173.600 175.800 -0.345 0.000 1.127 108 F CA -2.526 55.249 58.000 -0.375 0.000 0.998 108 F CB 0.199 39.039 39.000 -0.266 0.000 1.237 108 F HN 0.266 nan 8.300 nan 0.000 0.439 109 F N 7.079 127.141 119.950 0.187 0.000 2.308 109 F HA 0.273 4.801 4.527 0.000 0.000 0.370 109 F C -0.746 175.026 175.800 -0.048 0.000 1.100 109 F CA -0.893 57.137 58.000 0.050 0.000 1.108 109 F CB 0.311 39.437 39.000 0.210 0.000 1.293 109 F HN 0.293 nan 8.300 nan 0.000 0.478 110 Y N 3.695 123.777 120.300 -0.363 0.000 2.367 110 Y HA 0.237 4.787 4.550 -0.000 0.000 0.342 110 Y C -0.047 175.781 175.900 -0.120 0.000 0.979 110 Y CA -1.673 56.219 58.100 -0.346 0.000 1.161 110 Y CB 0.852 38.974 38.460 -0.564 0.000 1.155 110 Y HN 0.549 nan 8.280 nan 0.000 0.503 111 N N 4.321 122.962 118.700 -0.098 0.000 2.678 111 N HA 0.525 5.265 4.740 -0.000 0.000 0.231 111 N C -0.265 175.109 175.510 -0.227 0.000 1.038 111 N CA -0.060 52.932 53.050 -0.095 0.000 0.932 111 N CB 0.160 38.674 38.487 0.045 0.000 1.176 111 N HN 0.885 nan 8.380 nan 0.000 0.511 112 G N 0.752 109.395 108.800 -0.261 0.000 2.634 112 G HA2 0.486 4.446 3.960 -0.000 0.000 0.309 112 G HA3 0.486 4.446 3.960 -0.000 0.000 0.309 112 G C -0.256 174.557 174.900 -0.145 0.000 1.299 112 G CA -0.567 44.386 45.100 -0.246 0.000 0.798 112 G HN 0.468 nan 8.290 nan 0.000 0.490 113 G N -1.034 107.700 108.800 -0.110 0.000 2.485 113 G HA2 0.450 4.410 3.960 -0.000 0.000 0.260 113 G HA3 0.450 4.410 3.960 -0.000 0.000 0.260 113 G C 1.456 176.331 174.900 -0.041 0.000 1.459 113 G CA 0.783 45.850 45.100 -0.055 0.000 1.060 113 G HN 1.382 nan 8.290 nan 0.000 0.546 114 G N -0.229 108.564 108.800 -0.012 0.000 2.514 114 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 114 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 114 G C 1.370 176.291 174.900 0.035 0.000 1.198 114 G CA 1.601 46.708 45.100 0.012 0.000 0.780 114 G HN 0.510 nan 8.290 nan 0.000 0.565 115 D N 0.735 121.158 120.400 0.038 0.000 2.126 115 D HA -0.138 4.502 4.640 -0.000 0.000 0.190 115 D C 2.920 179.286 176.300 0.111 0.000 1.001 115 D CA 1.609 55.655 54.000 0.076 0.000 0.841 115 D CB -0.529 40.312 40.800 0.069 0.000 0.949 115 D HN 0.306 nan 8.370 nan 0.000 0.446 116 S N 0.961 116.673 115.700 0.020 0.000 2.359 116 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 116 S C 1.912 176.599 174.600 0.145 0.000 1.038 116 S CA 1.104 59.270 58.200 -0.056 0.000 1.051 116 S CB -0.339 62.522 63.200 -0.564 0.000 0.944 116 S HN 0.259 nan 8.310 nan 0.000 0.433 117 Q N 1.334 121.174 119.800 0.067 0.000 2.096 117 Q HA -0.185 4.155 4.340 -0.000 0.000 0.208 117 Q C 1.981 178.104 176.000 0.204 0.000 0.993 117 Q CA 1.549 57.424 55.803 0.121 0.000 0.862 117 Q CB -1.006 27.779 28.738 0.078 0.000 0.915 117 Q HN 0.664 nan 8.270 nan 0.000 0.416 118 D N -0.232 120.286 120.400 0.195 0.000 2.092 118 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 118 D C 1.817 178.323 176.300 0.343 0.000 0.994 118 D CA 2.203 56.349 54.000 0.243 0.000 0.828 118 D CB 0.136 41.048 40.800 0.187 0.000 0.963 118 D HN 0.345 nan 8.370 nan 0.000 0.450 119 T N -0.492 114.286 114.554 0.373 0.000 2.881 119 T HA -0.051 4.299 4.350 -0.000 0.000 0.270 119 T C 1.960 176.968 174.700 0.513 0.000 1.068 119 T CA 1.856 64.250 62.100 0.490 0.000 1.131 119 T CB -0.330 68.820 68.868 0.470 0.000 0.871 119 T HN 0.211 nan 8.240 nan 0.000 0.479 120 A N 0.118 123.220 122.820 0.470 0.000 1.902 120 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 120 A C 2.141 179.941 177.584 0.360 0.000 1.181 120 A CA 1.767 54.039 52.037 0.392 0.000 0.623 120 A CB -1.302 17.827 19.000 0.215 0.000 0.818 120 A HN 0.718 nan 8.150 nan 0.000 0.443 121 Y N 1.006 121.424 120.300 0.197 0.000 2.097 121 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 121 Y C 2.214 178.189 175.900 0.125 0.000 1.152 121 Y CA 2.240 60.420 58.100 0.134 0.000 1.136 121 Y CB -0.372 38.146 38.460 0.097 0.000 0.975 121 Y HN 0.279 nan 8.280 nan 0.000 0.498 122 K N -0.539 119.861 120.400 0.000 0.000 2.063 122 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 122 K C 2.058 178.595 176.600 -0.105 0.000 1.048 122 K CA 1.756 57.917 56.287 -0.209 0.000 0.928 122 K CB -0.626 31.730 32.500 -0.239 0.000 0.713 122 K HN 0.234 nan 8.250 nan 0.000 0.442 123 V N 1.114 121.144 119.914 0.192 0.000 2.324 123 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 123 V C 2.478 178.634 176.094 0.104 0.000 1.060 123 V CA 2.041 64.487 62.300 0.243 0.000 1.042 123 V CB -0.474 31.571 31.823 0.371 0.000 0.650 123 V HN 0.388 nan 8.190 nan 0.000 0.450 124 S N -1.238 114.503 115.700 0.068 0.000 2.370 124 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 124 S C 2.069 176.613 174.600 -0.093 0.000 1.033 124 S CA 1.614 59.818 58.200 0.006 0.000 1.011 124 S CB -0.200 63.009 63.200 0.014 0.000 0.852 124 S HN 0.605 nan 8.310 nan 0.000 0.457 125 Q N 0.680 120.339 119.800 -0.236 0.000 2.050 125 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 125 Q C 2.322 178.242 176.000 -0.134 0.000 0.980 125 Q CA 1.097 56.755 55.803 -0.241 0.000 0.840 125 Q CB -0.866 27.644 28.738 -0.379 0.000 0.898 125 Q HN 0.515 nan 8.270 nan 0.000 0.424 126 L N 0.228 121.382 121.223 -0.115 0.000 2.046 126 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 126 L C 2.266 179.132 176.870 -0.008 0.000 1.077 126 L CA 1.201 56.005 54.840 -0.060 0.000 0.747 126 L CB -0.483 41.554 42.059 -0.037 0.000 0.896 126 L HN 0.171 nan 8.230 nan 0.000 0.432 127 A N -0.134 122.698 122.820 0.021 0.000 1.903 127 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 127 A C 1.856 179.461 177.584 0.035 0.000 1.191 127 A CA 2.326 54.402 52.037 0.065 0.000 0.638 127 A CB -0.705 18.338 19.000 0.072 0.000 0.823 127 A HN 0.465 nan 8.150 nan 0.000 0.451 128 D N -1.103 119.291 120.400 -0.009 0.000 2.078 128 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 128 D C 2.107 178.377 176.300 -0.051 0.000 0.990 128 D CA 1.320 55.300 54.000 -0.033 0.000 0.827 128 D CB -0.432 40.344 40.800 -0.040 0.000 0.975 128 D HN 0.459 nan 8.370 nan 0.000 0.451 129 R N 0.058 120.529 120.500 -0.049 0.000 2.113 129 R HA -0.125 4.215 4.340 -0.000 0.000 0.244 129 R C 2.101 178.369 176.300 -0.053 0.000 1.142 129 R CA 1.398 57.467 56.100 -0.051 0.000 0.953 129 R CB -0.205 30.064 30.300 -0.051 0.000 0.860 129 R HN 0.195 nan 8.270 nan 0.000 0.438 130 M N -0.677 118.903 119.600 -0.032 0.000 2.659 130 M HA 0.084 4.564 4.480 -0.000 0.000 0.243 130 M C 0.791 176.994 176.300 -0.161 0.000 1.111 130 M CA 0.871 56.157 55.300 -0.024 0.000 1.070 130 M CB 0.771 33.424 32.600 0.088 0.000 1.525 130 M HN 0.544 nan 8.290 nan 0.000 0.517 131 G N 0.446 109.125 108.800 -0.202 0.000 2.160 131 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 131 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 131 G C -0.519 174.004 174.900 -0.629 0.000 1.022 131 G CA -0.208 44.667 45.100 -0.376 0.000 0.741 131 G HN 0.530 nan 8.290 nan 0.000 0.508 132 Y N 0.479 120.762 120.300 -0.030 0.000 2.490 132 Y HA 0.348 4.898 4.550 -0.000 0.000 0.346 132 Y C -1.900 173.979 175.900 -0.036 0.000 1.023 132 Y CA -2.590 55.492 58.100 -0.031 0.000 1.142 132 Y CB 1.335 39.780 38.460 -0.024 0.000 1.126 132 Y HN 0.122 nan 8.280 nan 0.000 0.647 133 P HA 0.071 nan 4.420 nan 0.000 0.264 133 P C -0.222 177.080 177.300 0.004 0.000 1.183 133 P CA 0.758 63.872 63.100 0.023 0.000 0.763 133 P CB 1.586 33.281 31.700 -0.009 0.000 0.807 134 I N 1.725 122.286 120.570 -0.016 0.000 2.534 134 I HA 0.113 4.283 4.170 -0.000 0.000 0.286 134 I C 0.569 176.654 176.117 -0.053 0.000 1.094 134 I CA -0.685 60.569 61.300 -0.076 0.000 1.055 134 I CB 2.213 40.188 38.000 -0.043 0.000 1.225 134 I HN 0.252 nan 8.210 nan 0.000 0.435 135 T N 4.951 119.438 114.554 -0.112 0.000 2.799 135 T HA 0.245 4.595 4.350 -0.000 0.000 0.296 135 T C -0.323 174.366 174.700 -0.019 0.000 0.947 135 T CA -0.066 62.020 62.100 -0.024 0.000 1.141 135 T CB -0.265 68.624 68.868 0.034 0.000 0.891 135 T HN 0.601 nan 8.240 nan 0.000 0.533 136 C N 7.449 126.771 119.300 0.037 0.000 2.281 136 C HA 0.633 5.093 4.460 -0.000 0.000 0.323 136 C C -0.229 174.773 174.990 0.021 0.000 1.270 136 C CA -1.231 57.803 59.018 0.025 0.000 1.559 136 C CB -0.569 27.267 27.740 0.160 0.000 2.239 136 C HN 0.751 nan 8.230 nan 0.000 0.488 137 I N 3.134 123.692 120.570 -0.019 0.000 2.418 137 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 137 I C 0.721 176.905 176.117 0.112 0.000 1.008 137 I CA -0.000 61.362 61.300 0.104 0.000 1.104 137 I CB 1.097 39.235 38.000 0.230 0.000 1.264 137 I HN 0.843 nan 8.210 nan 0.000 0.438 138 G N 5.359 114.213 108.800 0.089 0.000 2.395 138 G HA2 0.519 4.479 3.960 -0.000 0.000 0.283 138 G HA3 0.519 4.479 3.960 -0.000 0.000 0.283 138 G C -0.616 174.337 174.900 0.090 0.000 1.178 138 G CA -0.271 44.873 45.100 0.074 0.000 0.837 138 G HN 0.336 nan 8.290 nan 0.000 0.518 139 V N 4.782 124.745 119.914 0.081 0.000 2.357 139 V HA 0.323 4.443 4.120 -0.000 0.000 0.284 139 V C -1.736 174.375 176.094 0.028 0.000 1.018 139 V CA -1.653 60.690 62.300 0.072 0.000 0.841 139 V CB 1.700 33.589 31.823 0.111 0.000 0.991 139 V HN 0.704 nan 8.190 nan 0.000 0.437 140 P HA 0.082 nan 4.420 nan 0.000 0.265 140 P C -0.727 176.567 177.300 -0.009 0.000 1.187 140 P CA -0.019 63.082 63.100 0.002 0.000 0.766 140 P CB 0.869 32.574 31.700 0.009 0.000 0.820 141 K N 2.145 122.531 120.400 -0.024 0.000 2.635 141 K HA 0.363 4.683 4.320 -0.000 0.000 0.266 141 K C -1.971 174.616 176.600 -0.021 0.000 1.033 141 K CA -0.282 55.993 56.287 -0.020 0.000 0.919 141 K CB 0.946 33.431 32.500 -0.025 0.000 1.289 141 K HN 0.526 nan 8.250 nan 0.000 0.463 142 T N 2.046 116.595 114.554 -0.009 0.000 3.933 142 T HA 0.082 4.432 4.350 -0.000 0.000 0.357 142 T C 0.288 175.011 174.700 0.038 0.000 1.077 142 T CA -0.554 61.546 62.100 -0.000 0.000 1.082 142 T CB 1.631 70.479 68.868 -0.034 0.000 1.158 142 T HN 0.139 nan 8.240 nan 0.000 0.472 143 V N 1.562 121.522 119.914 0.078 0.000 2.970 143 V HA -0.056 4.064 4.120 -0.000 0.000 0.260 143 V C 1.435 177.654 176.094 0.208 0.000 1.100 143 V CA 1.636 64.031 62.300 0.158 0.000 1.122 143 V CB -0.069 31.830 31.823 0.126 0.000 0.721 143 V HN 0.805 nan 8.190 nan 0.000 0.483 144 D N -0.061 120.397 120.400 0.097 0.000 2.355 144 D HA -0.032 4.608 4.640 -0.000 0.000 0.218 144 D C 1.142 177.356 176.300 -0.144 0.000 1.004 144 D CA 0.401 54.449 54.000 0.079 0.000 0.880 144 D CB -0.267 40.591 40.800 0.097 0.000 0.911 144 D HN 0.507 nan 8.370 nan 0.000 0.528 145 N N 1.639 120.160 118.700 -0.300 0.000 2.721 145 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 145 N C -0.609 174.509 175.510 -0.654 0.000 1.072 145 N CA 0.962 53.605 53.050 -0.679 0.000 0.710 145 N CB -0.675 36.888 38.487 -1.541 0.000 0.993 145 N HN 0.249 nan 8.380 nan 0.000 0.547 146 D N -1.140 119.095 120.400 -0.275 0.000 2.501 146 D HA 0.121 4.761 4.640 -0.000 0.000 0.226 146 D C 0.374 176.596 176.300 -0.130 0.000 1.198 146 D CA -0.244 53.672 54.000 -0.140 0.000 0.830 146 D CB -0.295 40.515 40.800 0.017 0.000 1.014 146 D HN 0.379 nan 8.370 nan 0.000 0.496 147 L N 1.430 122.556 121.223 -0.162 0.000 2.375 147 L HA 0.375 4.715 4.340 -0.000 0.000 0.271 147 L C -1.995 174.767 176.870 -0.181 0.000 1.107 147 L CA -1.579 53.186 54.840 -0.124 0.000 0.806 147 L CB 1.564 43.575 42.059 -0.080 0.000 1.146 147 L HN -0.101 nan 8.230 nan 0.000 0.447 148 P HA 0.265 nan 4.420 nan 0.000 0.280 148 P C -0.579 176.486 177.300 -0.390 0.000 1.272 148 P CA -0.386 62.400 63.100 -0.523 0.000 0.819 148 P CB 0.853 31.994 31.700 -0.932 0.000 1.122 149 F N -3.934 116.007 119.950 -0.014 0.000 3.074 149 F HA -0.165 4.362 4.527 -0.000 0.000 0.289 149 F C 0.524 176.329 175.800 0.008 0.000 0.863 149 F CA 1.195 59.195 58.000 -0.000 0.000 1.121 149 F CB -2.879 36.120 39.000 -0.002 0.000 1.169 149 F HN 0.424 nan 8.300 nan 0.000 0.570 150 T N -1.708 112.890 114.554 0.075 0.000 2.889 150 T HA 0.395 4.745 4.350 -0.000 0.000 0.315 150 T C 0.459 175.184 174.700 0.042 0.000 1.291 150 T CA -0.065 62.076 62.100 0.069 0.000 1.028 150 T CB 1.909 70.801 68.868 0.041 0.000 1.235 150 T HN -0.000 nan 8.240 nan 0.000 0.491 151 D N 0.749 121.204 120.400 0.093 0.000 2.097 151 D HA 0.012 4.652 4.640 -0.000 0.000 0.197 151 D C 0.869 177.241 176.300 0.119 0.000 0.984 151 D CA 1.628 55.723 54.000 0.158 0.000 0.826 151 D CB 0.061 40.993 40.800 0.219 0.000 0.973 151 D HN 0.803 nan 8.370 nan 0.000 0.460 152 C N -2.226 117.083 119.300 0.015 0.000 3.311 152 C HA 0.716 5.176 4.460 -0.000 0.000 0.325 152 C C -0.664 174.272 174.990 -0.089 0.000 1.352 152 C CA -1.642 57.335 59.018 -0.069 0.000 1.308 152 C CB 0.867 28.593 27.740 -0.024 0.000 1.619 152 C HN 0.268 nan 8.230 nan 0.000 0.469 153 C N 2.002 121.233 119.300 -0.115 0.000 2.303 153 C HA 0.610 5.070 4.460 -0.000 0.000 0.326 153 C C -2.482 172.498 174.990 -0.017 0.000 1.285 153 C CA -0.789 58.186 59.018 -0.073 0.000 1.675 153 C CB 0.412 28.089 27.740 -0.105 0.000 2.289 153 C HN 0.751 nan 8.230 nan 0.000 0.512 154 P HA 0.179 nan 4.420 nan 0.000 0.255 154 P C 0.971 178.273 177.300 0.002 0.000 1.173 154 P CA 1.988 65.071 63.100 -0.028 0.000 0.780 154 P CB -0.047 31.636 31.700 -0.028 0.000 0.758 155 G N 3.083 111.886 108.800 0.006 0.000 2.541 155 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.201 155 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.201 155 G C 0.856 175.783 174.900 0.044 0.000 1.026 155 G CA 0.097 45.208 45.100 0.017 0.000 0.687 155 G HN 0.484 nan 8.290 nan 0.000 0.492 156 F N 2.601 122.516 119.950 -0.058 0.000 2.102 156 F HA 0.167 4.694 4.527 -0.000 0.000 0.298 156 F C 2.496 178.275 175.800 -0.035 0.000 1.105 156 F CA 2.794 60.770 58.000 -0.039 0.000 1.239 156 F CB -0.402 38.555 39.000 -0.072 0.000 0.991 156 F HN 0.259 nan 8.300 nan 0.000 0.474 157 G N -0.585 108.079 108.800 -0.227 0.000 2.475 157 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 157 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 157 G C 1.774 176.492 174.900 -0.303 0.000 1.125 157 G CA 1.118 46.010 45.100 -0.347 0.000 0.755 157 G HN 0.456 nan 8.290 nan 0.000 0.565 158 S N -0.418 115.165 115.700 -0.195 0.000 2.355 158 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 158 S C 2.676 177.210 174.600 -0.110 0.000 1.031 158 S CA 1.495 59.616 58.200 -0.132 0.000 0.993 158 S CB -0.352 62.795 63.200 -0.088 0.000 0.859 158 S HN 0.541 nan 8.310 nan 0.000 0.453 159 V N 0.978 120.817 119.914 -0.124 0.000 2.515 159 V HA -0.027 4.093 4.120 -0.000 0.000 0.250 159 V C 2.187 178.242 176.094 -0.065 0.000 1.058 159 V CA 1.631 63.912 62.300 -0.032 0.000 1.064 159 V CB -1.306 30.522 31.823 0.008 0.000 0.675 159 V HN 0.390 nan 8.190 nan 0.000 0.461 160 A N 0.581 123.197 122.820 -0.340 0.000 1.883 160 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 160 A C 2.400 179.885 177.584 -0.165 0.000 1.186 160 A CA 2.436 54.257 52.037 -0.361 0.000 0.624 160 A CB -0.747 17.834 19.000 -0.699 0.000 0.822 160 A HN 0.650 nan 8.150 nan 0.000 0.444 161 K N -1.811 118.497 120.400 -0.153 0.000 2.026 161 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 161 K C 1.964 178.547 176.600 -0.028 0.000 1.048 161 K CA 1.801 58.035 56.287 -0.090 0.000 0.929 161 K CB -0.426 32.018 32.500 -0.093 0.000 0.713 161 K HN 0.548 nan 8.250 nan 0.000 0.439 162 Y N 1.028 121.262 120.300 -0.109 0.000 2.097 162 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 162 Y C 1.765 177.646 175.900 -0.031 0.000 1.152 162 Y CA 1.752 59.809 58.100 -0.072 0.000 1.136 162 Y CB -0.279 38.142 38.460 -0.065 0.000 0.975 162 Y HN 0.007 nan 8.280 nan 0.000 0.498 163 I N 0.841 121.398 120.570 -0.022 0.000 2.208 163 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 163 I C 2.695 178.741 176.117 -0.119 0.000 1.097 163 I CA 1.702 62.947 61.300 -0.093 0.000 1.363 163 I CB -1.182 36.844 38.000 0.043 0.000 1.051 163 I HN 0.374 nan 8.210 nan 0.000 0.413 164 A N -0.489 122.281 122.820 -0.083 0.000 1.877 164 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 164 A C 2.418 179.949 177.584 -0.089 0.000 1.186 164 A CA 2.482 54.478 52.037 -0.068 0.000 0.620 164 A CB -1.284 17.684 19.000 -0.055 0.000 0.822 164 A HN 0.419 nan 8.150 nan 0.000 0.443 165 T N 0.209 114.696 114.554 -0.113 0.000 2.708 165 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 165 T C 2.242 176.854 174.700 -0.147 0.000 1.037 165 T CA 1.768 63.804 62.100 -0.107 0.000 1.146 165 T CB -0.422 68.392 68.868 -0.089 0.000 0.865 165 T HN 0.466 nan 8.240 nan 0.000 0.435 166 S N 1.148 116.689 115.700 -0.267 0.000 2.383 166 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 166 S C 2.366 176.895 174.600 -0.118 0.000 1.030 166 S CA 1.474 59.517 58.200 -0.261 0.000 1.002 166 S CB -0.664 62.240 63.200 -0.494 0.000 0.829 166 S HN 0.565 nan 8.310 nan 0.000 0.467 167 T N 2.479 116.984 114.554 -0.082 0.000 2.777 167 T HA 0.005 4.355 4.350 -0.000 0.000 0.266 167 T C 1.770 176.454 174.700 -0.026 0.000 1.040 167 T CA 0.962 63.058 62.100 -0.006 0.000 1.141 167 T CB -0.380 68.487 68.868 -0.001 0.000 0.868 167 T HN 0.227 nan 8.240 nan 0.000 0.444 168 L N 1.477 122.670 121.223 -0.050 0.000 2.017 168 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 168 L C 2.227 179.060 176.870 -0.063 0.000 1.073 168 L CA 1.806 56.617 54.840 -0.048 0.000 0.745 168 L CB -0.683 41.348 42.059 -0.047 0.000 0.894 168 L HN 0.220 nan 8.230 nan 0.000 0.432 169 E N -0.261 119.891 120.200 -0.080 0.000 2.047 169 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 169 E C 2.180 178.694 176.600 -0.143 0.000 0.987 169 E CA 1.170 57.512 56.400 -0.097 0.000 0.799 169 E CB -0.368 29.279 29.700 -0.088 0.000 0.752 169 E HN 0.649 nan 8.360 nan 0.000 0.449 170 A N 0.947 123.662 122.820 -0.176 0.000 1.972 170 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 170 A C 2.319 179.720 177.584 -0.306 0.000 1.169 170 A CA 1.574 53.405 52.037 -0.343 0.000 0.635 170 A CB -0.404 18.301 19.000 -0.491 0.000 0.810 170 A HN 0.104 nan 8.150 nan 0.000 0.446 171 S N -0.309 115.311 115.700 -0.133 0.000 2.356 171 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 171 S C 1.750 176.277 174.600 -0.120 0.000 1.032 171 S CA 1.476 59.659 58.200 -0.029 0.000 1.005 171 S CB -0.403 62.837 63.200 0.067 0.000 0.867 171 S HN 0.380 nan 8.310 nan 0.000 0.449 172 L N 2.177 123.331 121.223 -0.114 0.000 2.127 172 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 172 L C 2.189 178.948 176.870 -0.186 0.000 1.089 172 L CA 1.582 56.344 54.840 -0.130 0.000 0.757 172 L CB -0.763 41.238 42.059 -0.096 0.000 0.899 172 L HN 0.306 nan 8.230 nan 0.000 0.434 173 D N -0.314 119.957 120.400 -0.214 0.000 2.075 173 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 173 D C 2.230 178.363 176.300 -0.278 0.000 0.985 173 D CA 1.199 55.056 54.000 -0.238 0.000 0.834 173 D CB 0.155 40.789 40.800 -0.276 0.000 0.987 173 D HN 0.120 nan 8.370 nan 0.000 0.452 174 I N 1.491 121.865 120.570 -0.327 0.000 2.145 174 I HA -0.260 3.910 4.170 -0.000 0.000 0.244 174 I C 2.477 178.302 176.117 -0.487 0.000 1.075 174 I CA 1.084 62.186 61.300 -0.329 0.000 1.332 174 I CB -1.311 36.561 38.000 -0.213 0.000 1.033 174 I HN 0.155 nan 8.210 nan 0.000 0.410 175 K N 1.116 121.087 120.400 -0.715 0.000 2.160 175 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 175 K C 2.144 178.533 176.600 -0.352 0.000 1.047 175 K CA 1.503 57.326 56.287 -0.773 0.000 0.930 175 K CB -0.072 32.108 32.500 -0.533 0.000 0.720 175 K HN 0.273 nan 8.250 nan 0.000 0.450 176 S N 0.350 115.894 115.700 -0.259 0.000 2.399 176 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 176 S C 1.467 175.985 174.600 -0.136 0.000 1.022 176 S CA 1.322 59.423 58.200 -0.165 0.000 0.983 176 S CB 0.011 63.124 63.200 -0.146 0.000 0.803 176 S HN 0.381 nan 8.310 nan 0.000 0.480 177 M N 0.049 119.557 119.600 -0.153 0.000 2.687 177 M HA 0.195 4.675 4.480 -0.000 0.000 0.413 177 M C 1.180 177.430 176.300 -0.083 0.000 1.216 177 M CA -0.174 55.064 55.300 -0.104 0.000 0.871 177 M CB 0.330 32.871 32.600 -0.098 0.000 1.481 177 M HN 0.414 nan 8.290 nan 0.000 0.521 178 C N -0.844 118.392 119.300 -0.107 0.000 2.443 178 C HA -0.026 4.434 4.460 -0.000 0.000 0.290 178 C C 1.915 176.904 174.990 -0.003 0.000 1.476 178 C CA 0.806 59.798 59.018 -0.043 0.000 1.772 178 C CB -1.267 26.455 27.740 -0.029 0.000 1.714 178 C HN 0.644 nan 8.230 nan 0.000 0.562 179 E N 1.021 121.213 120.200 -0.014 0.000 2.170 179 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 179 E C 2.050 178.652 176.600 0.004 0.000 0.981 179 E CA 1.521 57.921 56.400 0.001 0.000 0.830 179 E CB 0.151 29.849 29.700 -0.004 0.000 0.775 179 E HN 0.705 nan 8.360 nan 0.000 0.470 180 T N -1.251 113.301 114.554 -0.005 0.000 3.087 180 T HA 0.151 4.501 4.350 -0.000 0.000 0.237 180 T C 1.070 175.775 174.700 0.008 0.000 0.990 180 T CA 0.156 62.256 62.100 0.000 0.000 1.160 180 T CB 0.250 69.112 68.868 -0.011 0.000 0.923 180 T HN -0.059 nan 8.240 nan 0.000 0.442 181 S N 0.648 116.348 115.700 0.000 0.000 2.448 181 S HA 0.409 4.879 4.470 -0.000 0.000 0.271 181 S C 0.372 174.996 174.600 0.041 0.000 1.145 181 S CA -0.338 57.870 58.200 0.013 0.000 1.022 181 S CB 0.591 63.783 63.200 -0.014 0.000 1.202 181 S HN 0.514 nan 8.310 nan 0.000 0.479 182 T N 0.987 115.581 114.554 0.067 0.000 2.923 182 T HA 0.035 4.385 4.350 -0.000 0.000 0.304 182 T C 0.446 175.220 174.700 0.123 0.000 1.044 182 T CA 0.601 62.783 62.100 0.136 0.000 1.141 182 T CB -0.075 68.933 68.868 0.235 0.000 1.023 182 T HN 0.668 nan 8.240 nan 0.000 0.533 183 K N 2.454 122.950 120.400 0.160 0.000 2.438 183 K HA 0.400 4.720 4.320 -0.000 0.000 0.206 183 K C -0.508 176.215 176.600 0.206 0.000 1.081 183 K CA -0.523 55.852 56.287 0.147 0.000 1.053 183 K CB 0.704 33.214 32.500 0.016 0.000 0.908 183 K HN 0.410 nan 8.250 nan 0.000 0.556 184 V N 2.303 122.385 119.914 0.281 0.000 2.524 184 V HA 0.384 4.504 4.120 -0.000 0.000 0.297 184 V C -1.687 174.669 176.094 0.437 0.000 1.035 184 V CA -0.800 61.688 62.300 0.314 0.000 0.867 184 V CB 1.374 33.359 31.823 0.270 0.000 1.004 184 V HN 0.254 nan 8.190 nan 0.000 0.426 185 F N 6.208 126.322 119.950 0.274 0.000 2.467 185 F HA 0.756 5.283 4.527 0.000 0.000 0.336 185 F C -0.492 175.456 175.800 0.248 0.000 1.123 185 F CA -0.569 57.596 58.000 0.275 0.000 0.964 185 F CB 1.176 40.306 39.000 0.216 0.000 1.136 185 F HN 0.354 nan 8.300 nan 0.000 0.447 186 I N 7.316 127.593 120.570 -0.490 0.000 2.404 186 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 186 I C -1.234 174.530 176.117 -0.587 0.000 0.992 186 I CA -0.870 60.223 61.300 -0.344 0.000 1.149 186 I CB 1.891 39.835 38.000 -0.093 0.000 1.315 186 I HN 0.487 nan 8.210 nan 0.000 0.446 187 L N 6.943 127.981 121.223 -0.308 0.000 2.345 187 L HA 0.427 4.767 4.340 -0.000 0.000 0.274 187 L C -0.287 176.548 176.870 -0.059 0.000 0.999 187 L CA -0.301 54.455 54.840 -0.141 0.000 0.849 187 L CB 1.507 43.599 42.059 0.055 0.000 1.220 187 L HN 0.740 nan 8.230 nan 0.000 0.422 188 E N 4.634 124.810 120.200 -0.039 0.000 2.223 188 E HA 0.411 4.761 4.350 -0.000 0.000 0.282 188 E C -0.897 175.695 176.600 -0.012 0.000 1.046 188 E CA -0.484 55.877 56.400 -0.064 0.000 0.857 188 E CB 1.357 30.998 29.700 -0.099 0.000 1.055 188 E HN 0.518 nan 8.360 nan 0.000 0.409 189 V N 1.330 121.231 119.914 -0.022 0.000 3.103 189 V HA 0.526 4.646 4.120 -0.000 0.000 0.318 189 V C 0.244 176.342 176.094 0.006 0.000 1.114 189 V CA -1.170 61.147 62.300 0.028 0.000 1.020 189 V CB 1.579 33.435 31.823 0.056 0.000 1.085 189 V HN 0.780 nan 8.190 nan 0.000 0.446 190 M N 1.335 120.962 119.600 0.044 0.000 2.157 190 M HA 0.585 5.065 4.480 -0.000 0.000 0.304 190 M C 0.611 176.940 176.300 0.048 0.000 1.171 190 M CA 1.389 56.709 55.300 0.033 0.000 1.157 190 M CB 0.959 33.601 32.600 0.069 0.000 1.403 190 M HN 1.413 nan 8.290 nan 0.000 0.473 191 G N 1.310 110.126 108.800 0.026 0.000 2.491 191 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.508 191 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.508 191 G C -0.049 174.813 174.900 -0.064 0.000 1.143 191 G CA -0.744 44.378 45.100 0.036 0.000 1.277 191 G HN 0.776 nan 8.290 nan 0.000 0.599 192 R N -0.187 120.215 120.500 -0.163 0.000 2.080 192 R HA 0.045 4.385 4.340 -0.000 0.000 0.222 192 R C 1.657 177.664 176.300 -0.488 0.000 1.107 192 R CA 1.767 57.628 56.100 -0.398 0.000 0.980 192 R CB 0.165 30.085 30.300 -0.634 0.000 0.879 192 R HN 0.771 nan 8.270 nan 0.000 0.439 193 H N -1.996 117.094 119.070 0.034 0.000 3.058 193 H HA 0.386 4.941 4.556 -0.000 0.000 0.258 193 H C -0.148 175.194 175.328 0.023 0.000 1.015 193 H CA 0.075 56.137 56.048 0.024 0.000 1.210 193 H CB 0.913 30.688 29.762 0.023 0.000 1.481 193 H HN 0.085 nan 8.280 nan 0.000 0.492 194 A N 0.590 123.489 122.820 0.131 0.000 2.340 194 A HA 0.631 4.951 4.320 -0.000 0.000 0.331 194 A C 1.071 178.708 177.584 0.088 0.000 1.140 194 A CA -0.266 51.834 52.037 0.105 0.000 0.801 194 A CB 0.943 20.115 19.000 0.287 0.000 1.234 194 A HN 0.380 nan 8.150 nan 0.000 0.469 195 G N -0.732 108.063 108.800 -0.009 0.000 3.575 195 G HA2 0.240 4.200 3.960 -0.000 0.000 0.273 195 G HA3 0.240 4.200 3.960 -0.000 0.000 0.273 195 G C 0.494 175.535 174.900 0.235 0.000 1.053 195 G CA -0.155 45.047 45.100 0.169 0.000 0.803 195 G HN 0.783 nan 8.290 nan 0.000 0.528 196 W N 0.706 122.122 121.300 0.193 0.000 2.338 196 W HA -0.028 4.632 4.660 -0.000 0.000 0.304 196 W C 2.215 179.046 176.519 0.521 0.000 1.212 196 W CA 0.395 57.887 57.345 0.245 0.000 1.264 196 W CB -0.183 29.182 29.460 -0.159 0.000 1.142 196 W HN 0.172 nan 8.180 nan 0.000 0.512 197 I N 0.069 121.047 120.570 0.680 0.000 2.163 197 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 197 I C 2.627 178.920 176.117 0.294 0.000 1.081 197 I CA 1.398 62.999 61.300 0.502 0.000 1.353 197 I CB -1.039 37.168 38.000 0.345 0.000 1.054 197 I HN -0.032 nan 8.210 nan 0.000 0.407 198 A N 0.813 123.756 122.820 0.205 0.000 1.940 198 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 198 A C 2.527 180.155 177.584 0.074 0.000 1.176 198 A CA 1.937 53.999 52.037 0.041 0.000 0.631 198 A CB -0.852 18.072 19.000 -0.128 0.000 0.814 198 A HN 0.458 nan 8.150 nan 0.000 0.446 199 A N -0.116 122.891 122.820 0.312 0.000 1.940 199 A HA 0.123 4.443 4.320 -0.000 0.000 0.219 199 A C 2.462 180.218 177.584 0.286 0.000 1.176 199 A CA 2.038 54.337 52.037 0.437 0.000 0.631 199 A CB -0.983 18.350 19.000 0.554 0.000 0.814 199 A HN 1.160 nan 8.150 nan 0.000 0.446 200 A N -0.453 122.532 122.820 0.275 0.000 2.024 200 A HA 0.082 4.402 4.320 -0.000 0.000 0.220 200 A C 2.325 179.952 177.584 0.071 0.000 1.164 200 A CA 1.833 53.959 52.037 0.148 0.000 0.643 200 A CB -1.293 17.738 19.000 0.051 0.000 0.806 200 A HN 0.771 nan 8.150 nan 0.000 0.451 201 G N -0.466 108.372 108.800 0.062 0.000 2.432 201 G HA2 0.002 3.962 3.960 -0.000 0.000 0.219 201 G HA3 0.002 3.962 3.960 -0.000 0.000 0.219 201 G C 1.429 176.338 174.900 0.014 0.000 1.135 201 G CA 1.111 46.222 45.100 0.018 0.000 0.767 201 G HN 0.712 nan 8.290 nan 0.000 0.550 202 G N 0.672 109.500 108.800 0.046 0.000 2.509 202 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 202 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 202 G C 1.473 176.385 174.900 0.020 0.000 1.124 202 G CA 0.210 45.334 45.100 0.041 0.000 0.776 202 G HN 0.331 nan 8.290 nan 0.000 0.547 203 L N 0.810 122.045 121.223 0.021 0.000 2.549 203 L HA 0.059 4.399 4.340 -0.000 0.000 0.229 203 L C 2.955 179.814 176.870 -0.018 0.000 1.158 203 L CA 1.242 56.082 54.840 -0.000 0.000 0.842 203 L CB -1.221 40.834 42.059 -0.008 0.000 0.952 203 L HN 0.338 nan 8.230 nan 0.000 0.452 204 A N -0.357 122.449 122.820 -0.024 0.000 1.897 204 A HA 0.187 4.507 4.320 -0.000 0.000 0.215 204 A C 1.367 178.928 177.584 -0.040 0.000 1.181 204 A CA 1.157 53.173 52.037 -0.035 0.000 0.620 204 A CB -0.432 18.545 19.000 -0.039 0.000 0.821 204 A HN 0.398 nan 8.150 nan 0.000 0.443 205 G N -1.997 106.774 108.800 -0.049 0.000 2.452 205 G HA2 0.502 4.462 3.960 -0.000 0.000 0.324 205 G HA3 0.502 4.462 3.960 -0.000 0.000 0.324 205 G C -0.123 174.753 174.900 -0.041 0.000 1.214 205 G CA -0.240 44.825 45.100 -0.059 0.000 0.947 205 G HN 0.230 nan 8.290 nan 0.000 0.478 206 Q N -0.317 119.463 119.800 -0.034 0.000 2.378 206 Q HA 0.129 4.469 4.340 -0.000 0.000 0.229 206 Q C 1.538 177.527 176.000 -0.018 0.000 0.882 206 Q CA 0.272 56.063 55.803 -0.020 0.000 0.936 206 Q CB 0.660 29.390 28.738 -0.013 0.000 1.092 206 Q HN 0.653 nan 8.270 nan 0.000 0.535 207 S N -0.673 115.009 115.700 -0.030 0.000 2.753 207 S HA 0.382 4.852 4.470 -0.000 0.000 0.302 207 S C -0.203 174.371 174.600 -0.045 0.000 1.104 207 S CA -0.875 57.309 58.200 -0.026 0.000 0.968 207 S CB 1.487 64.674 63.200 -0.022 0.000 1.278 207 S HN -0.075 nan 8.310 nan 0.000 0.549 208 E N -0.224 119.952 120.200 -0.040 0.000 2.216 208 E HA 0.507 4.857 4.350 -0.000 0.000 0.279 208 E C 0.772 177.268 176.600 -0.175 0.000 0.997 208 E CA 0.550 56.916 56.400 -0.058 0.000 0.817 208 E CB 0.993 30.700 29.700 0.012 0.000 1.096 208 E HN 1.118 nan 8.360 nan 0.000 0.393 209 G N 4.061 112.621 108.800 -0.400 0.000 2.259 209 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 209 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 209 G C -0.067 174.480 174.900 -0.587 0.000 1.001 209 G CA 0.295 44.757 45.100 -1.062 0.000 0.627 209 G HN 0.544 nan 8.290 nan 0.000 0.501 210 E N 1.310 121.331 120.200 -0.299 0.000 2.204 210 E HA 0.615 4.965 4.350 -0.000 0.000 0.276 210 E C -2.919 173.447 176.600 -0.391 0.000 0.974 210 E CA -2.473 53.795 56.400 -0.220 0.000 0.815 210 E CB 1.785 31.419 29.700 -0.109 0.000 1.119 210 E HN 0.124 nan 8.360 nan 0.000 0.393 211 P HA -0.004 nan 4.420 nan 0.000 0.264 211 P C -2.338 174.811 177.300 -0.252 0.000 1.179 211 P CA -0.535 62.252 63.100 -0.521 0.000 0.763 211 P CB -0.051 31.527 31.700 -0.203 0.000 0.806 212 P HA 0.117 nan 4.420 nan 0.000 0.285 212 P C 0.276 177.418 177.300 -0.264 0.000 1.259 212 P CA -0.058 62.906 63.100 -0.226 0.000 0.794 212 P CB 0.848 32.506 31.700 -0.070 0.000 0.940 213 H N 0.824 119.874 119.070 -0.034 0.000 2.462 213 H HA 0.101 4.657 4.556 -0.000 0.000 0.292 213 H C 0.494 175.834 175.328 0.021 0.000 1.049 213 H CA 0.929 56.955 56.048 -0.037 0.000 1.334 213 H CB 0.304 30.025 29.762 -0.069 0.000 1.404 213 H HN 0.139 nan 8.280 nan 0.000 0.544 214 V N 1.796 121.775 119.914 0.109 0.000 2.623 214 V HA 0.290 4.410 4.120 -0.000 0.000 0.304 214 V C -0.379 175.735 176.094 0.033 0.000 1.054 214 V CA -0.591 61.755 62.300 0.077 0.000 0.882 214 V CB 2.889 34.705 31.823 -0.010 0.000 1.002 214 V HN 0.032 nan 8.190 nan 0.000 0.424 215 I N 5.363 125.949 120.570 0.027 0.000 2.410 215 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 215 I C -0.625 175.308 176.117 -0.307 0.000 1.009 215 I CA -0.460 60.696 61.300 -0.240 0.000 1.111 215 I CB 1.790 39.510 38.000 -0.467 0.000 1.262 215 I HN 0.347 nan 8.210 nan 0.000 0.443 216 L N 6.696 127.755 121.223 -0.273 0.000 2.283 216 L HA 0.392 4.732 4.340 -0.000 0.000 0.287 216 L C -0.724 175.995 176.870 -0.251 0.000 1.073 216 L CA -0.216 54.534 54.840 -0.149 0.000 0.822 216 L CB 0.098 42.042 42.059 -0.192 0.000 1.186 216 L HN 0.394 nan 8.230 nan 0.000 0.436 217 F N 4.700 124.679 119.950 0.048 0.000 2.399 217 F HA 0.350 4.876 4.527 -0.000 0.000 0.334 217 F C -1.144 174.636 175.800 -0.033 0.000 1.097 217 F CA -1.926 56.070 58.000 -0.007 0.000 1.076 217 F CB 0.749 39.738 39.000 -0.018 0.000 1.162 217 F HN 0.353 nan 8.300 nan 0.000 0.495 218 P HA -0.066 nan 4.420 nan 0.000 0.233 218 P C 0.455 177.785 177.300 0.051 0.000 1.167 218 P CA 1.031 64.160 63.100 0.048 0.000 0.770 218 P CB 0.287 31.994 31.700 0.012 0.000 0.837 219 E N -0.472 119.759 120.200 0.051 0.000 2.358 219 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 219 E C 0.727 177.321 176.600 -0.010 0.000 1.010 219 E CA 0.621 57.006 56.400 -0.025 0.000 0.856 219 E CB -0.131 29.484 29.700 -0.140 0.000 0.795 219 E HN 0.243 nan 8.360 nan 0.000 0.504 220 I N 2.722 123.325 120.570 0.055 0.000 2.339 220 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 220 I C -2.284 173.878 176.117 0.076 0.000 0.994 220 I CA -3.262 58.070 61.300 0.053 0.000 1.191 220 I CB 0.955 39.010 38.000 0.092 0.000 1.343 220 I HN -0.164 nan 8.210 nan 0.000 0.458 221 P HA -0.002 nan 4.420 nan 0.000 0.268 221 P C -0.472 176.889 177.300 0.102 0.000 1.204 221 P CA -0.163 62.981 63.100 0.074 0.000 0.768 221 P CB 0.483 32.231 31.700 0.080 0.000 0.842 222 F N 2.395 122.255 119.950 -0.150 0.000 2.494 222 F HA 0.214 4.741 4.527 -0.000 0.000 0.369 222 F C 0.676 176.479 175.800 0.005 0.000 1.098 222 F CA -0.178 57.719 58.000 -0.171 0.000 1.154 222 F CB -0.875 37.803 39.000 -0.537 0.000 1.103 222 F HN 0.409 nan 8.300 nan 0.000 0.549 223 N N 5.986 124.488 118.700 -0.329 0.000 2.801 223 N HA 0.202 4.942 4.740 -0.000 0.000 0.235 223 N C 1.365 176.572 175.510 -0.505 0.000 1.069 223 N CA -0.040 52.847 53.050 -0.271 0.000 0.946 223 N CB 0.153 38.612 38.487 -0.047 0.000 1.212 223 N HN 0.844 nan 8.380 nan 0.000 0.509 224 R N 0.205 120.229 120.500 -0.794 0.000 2.133 224 R HA -0.318 4.022 4.340 -0.000 0.000 0.245 224 R C 2.217 178.472 176.300 -0.075 0.000 1.137 224 R CA 3.177 58.959 56.100 -0.530 0.000 0.947 224 R CB -0.397 29.821 30.300 -0.136 0.000 0.865 224 R HN 0.636 nan 8.270 nan 0.000 0.437 225 E N 0.152 120.330 120.200 -0.037 0.000 2.077 225 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 225 E C 2.178 178.814 176.600 0.060 0.000 0.989 225 E CA 2.125 58.537 56.400 0.020 0.000 0.800 225 E CB -0.933 28.774 29.700 0.012 0.000 0.746 225 E HN 0.762 nan 8.360 nan 0.000 0.452 226 K N -0.164 120.297 120.400 0.101 0.000 2.097 226 K HA 0.107 4.427 4.320 -0.000 0.000 0.205 226 K C 2.037 178.835 176.600 0.329 0.000 1.050 226 K CA 1.419 57.842 56.287 0.226 0.000 0.938 226 K CB -0.893 31.760 32.500 0.256 0.000 0.718 226 K HN 0.503 nan 8.250 nan 0.000 0.442 227 F N 1.022 121.029 119.950 0.095 0.000 2.039 227 F HA -0.031 4.496 4.527 -0.000 0.000 0.294 227 F C 1.942 177.690 175.800 -0.087 0.000 1.130 227 F CA 1.286 59.200 58.000 -0.143 0.000 1.189 227 F CB -0.534 38.425 39.000 -0.068 0.000 0.983 227 F HN 0.038 nan 8.300 nan 0.000 0.471 228 L N 0.965 122.110 121.223 -0.131 0.000 2.137 228 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 228 L C 2.439 179.196 176.870 -0.190 0.000 1.085 228 L CA 2.385 57.096 54.840 -0.215 0.000 0.760 228 L CB -1.244 40.818 42.059 0.005 0.000 0.893 228 L HN 0.557 nan 8.230 nan 0.000 0.434 229 E N -1.504 118.638 120.200 -0.097 0.000 2.318 229 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 229 E C 2.193 178.750 176.600 -0.071 0.000 0.998 229 E CA 0.403 56.768 56.400 -0.057 0.000 0.859 229 E CB -0.186 29.513 29.700 -0.002 0.000 0.812 229 E HN 0.224 nan 8.360 nan 0.000 0.492 230 R N 1.324 121.766 120.500 -0.097 0.000 2.073 230 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 230 R C 2.174 178.373 176.300 -0.168 0.000 1.120 230 R CA 1.472 57.531 56.100 -0.069 0.000 0.967 230 R CB -1.043 29.245 30.300 -0.019 0.000 0.862 230 R HN 0.225 nan 8.270 nan 0.000 0.436 231 V N 0.767 120.478 119.914 -0.339 0.000 2.237 231 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 231 V C 1.650 177.635 176.094 -0.181 0.000 1.046 231 V CA 2.718 64.828 62.300 -0.316 0.000 1.007 231 V CB -0.649 30.869 31.823 -0.507 0.000 0.638 231 V HN 0.554 nan 8.190 nan 0.000 0.445 232 D N -0.893 119.435 120.400 -0.120 0.000 2.133 232 D HA -0.283 4.357 4.640 -0.000 0.000 0.195 232 D C 2.199 178.461 176.300 -0.064 0.000 0.997 232 D CA 1.866 55.868 54.000 0.004 0.000 0.840 232 D CB -0.328 40.483 40.800 0.017 0.000 0.947 232 D HN 0.605 nan 8.370 nan 0.000 0.452 233 Q N -0.113 119.628 119.800 -0.098 0.000 2.124 233 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 233 Q C 2.071 177.926 176.000 -0.241 0.000 0.977 233 Q CA 1.305 57.031 55.803 -0.130 0.000 0.850 233 Q CB -0.529 28.159 28.738 -0.083 0.000 0.901 233 Q HN 0.442 nan 8.270 nan 0.000 0.429 234 C N 0.034 119.197 119.300 -0.228 0.000 2.476 234 C HA -0.097 4.363 4.460 -0.000 0.000 0.278 234 C C 2.864 177.632 174.990 -0.370 0.000 1.274 234 C CA 0.969 59.797 59.018 -0.316 0.000 1.713 234 C CB -1.157 26.428 27.740 -0.257 0.000 2.039 234 C HN 0.610 nan 8.230 nan 0.000 0.484 235 V N 2.051 121.790 119.914 -0.292 0.000 2.469 235 V HA -0.170 3.950 4.120 -0.000 0.000 0.251 235 V C 1.850 177.811 176.094 -0.223 0.000 1.064 235 V CA 2.255 64.389 62.300 -0.276 0.000 1.066 235 V CB -0.883 30.657 31.823 -0.472 0.000 0.667 235 V HN 0.745 nan 8.190 nan 0.000 0.461 236 R N -0.863 119.507 120.500 -0.217 0.000 2.586 236 R HA 0.404 4.744 4.340 -0.000 0.000 0.306 236 R C 0.342 176.504 176.300 -0.230 0.000 1.079 236 R CA 0.521 56.524 56.100 -0.161 0.000 1.083 236 R CB 0.060 30.307 30.300 -0.089 0.000 1.306 236 R HN 0.449 nan 8.270 nan 0.000 0.567 237 D N -0.994 119.170 120.400 -0.393 0.000 2.212 237 D HA 0.113 4.753 4.640 -0.000 0.000 0.311 237 D C 0.261 176.232 176.300 -0.548 0.000 1.091 237 D CA 0.327 53.978 54.000 -0.582 0.000 0.910 237 D CB 0.368 40.563 40.800 -1.008 0.000 1.707 237 D HN 0.288 nan 8.370 nan 0.000 0.522 238 Y N -1.006 119.223 120.300 -0.119 0.000 2.453 238 Y HA 0.408 4.958 4.550 0.000 0.000 0.247 238 Y C 1.695 177.608 175.900 0.022 0.000 1.124 238 Y CA -0.000 58.047 58.100 -0.089 0.000 1.243 238 Y CB 1.663 39.974 38.460 -0.249 0.000 1.213 238 Y HN 0.066 nan 8.280 nan 0.000 0.523 239 G N 0.492 109.332 108.800 0.066 0.000 2.234 239 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.235 239 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.235 239 G C -0.156 174.880 174.900 0.226 0.000 0.997 239 G CA 0.394 45.581 45.100 0.144 0.000 0.623 239 G HN 0.569 nan 8.290 nan 0.000 0.514 240 Y N -2.964 117.309 120.300 -0.046 0.000 2.895 240 Y HA 0.671 5.221 4.550 -0.000 0.000 0.339 240 Y C -0.632 175.214 175.900 -0.091 0.000 1.363 240 Y CA -1.105 56.968 58.100 -0.044 0.000 1.085 240 Y CB 0.788 39.272 38.460 0.041 0.000 1.500 240 Y HN 0.920 nan 8.280 nan 0.000 0.442 241 C N 2.427 121.701 119.300 -0.043 0.000 2.871 241 C HA 0.752 5.212 4.460 -0.000 0.000 0.378 241 C C -1.330 173.852 174.990 0.321 0.000 1.052 241 C CA -0.057 58.923 59.018 -0.063 0.000 1.250 241 C CB 0.519 28.168 27.740 -0.151 0.000 1.689 241 C HN 1.326 nan 8.230 nan 0.000 0.506 242 V N 5.320 125.533 119.914 0.498 0.000 2.409 242 V HA 0.879 4.999 4.120 -0.000 0.000 0.291 242 V C -0.187 176.040 176.094 0.222 0.000 1.020 242 V CA -0.297 62.230 62.300 0.377 0.000 0.848 242 V CB 1.067 33.123 31.823 0.388 0.000 0.990 242 V HN 1.464 nan 8.190 nan 0.000 0.430 243 V N 3.719 123.736 119.914 0.172 0.000 2.555 243 V HA 0.843 4.963 4.120 -0.000 0.000 0.302 243 V C -0.244 175.865 176.094 0.025 0.000 1.038 243 V CA -0.499 61.860 62.300 0.099 0.000 0.887 243 V CB 1.667 33.586 31.823 0.160 0.000 0.991 243 V HN 1.466 nan 8.190 nan 0.000 0.434 244 V N 5.910 125.812 119.914 -0.019 0.000 2.311 244 V HA 0.891 5.011 4.120 -0.000 0.000 0.275 244 V C 0.367 176.384 176.094 -0.128 0.000 1.022 244 V CA 0.362 62.628 62.300 -0.057 0.000 0.830 244 V CB 0.588 32.384 31.823 -0.045 0.000 1.012 244 V HN 1.646 nan 8.190 nan 0.000 0.452 245 A N 5.416 128.150 122.820 -0.143 0.000 2.318 245 A HA 0.817 5.137 4.320 -0.000 0.000 0.324 245 A C 0.270 177.747 177.584 -0.178 0.000 1.170 245 A CA -0.079 51.837 52.037 -0.203 0.000 0.810 245 A CB 1.287 20.124 19.000 -0.271 0.000 1.198 245 A HN 1.461 nan 8.150 nan 0.000 0.484 246 S N 1.444 117.040 115.700 -0.173 0.000 2.584 246 S HA 0.224 4.694 4.470 -0.000 0.000 0.273 246 S C 0.783 175.279 174.600 -0.173 0.000 1.311 246 S CA 0.163 58.288 58.200 -0.125 0.000 1.034 246 S CB 0.826 63.982 63.200 -0.073 0.000 0.939 246 S HN 0.813 nan 8.310 nan 0.000 0.513 247 E N 1.699 121.803 120.200 -0.160 0.000 2.331 247 E HA -0.081 4.269 4.350 -0.000 0.000 0.199 247 E C 1.303 177.771 176.600 -0.220 0.000 1.008 247 E CA 0.992 57.266 56.400 -0.211 0.000 0.843 247 E CB -0.754 28.837 29.700 -0.181 0.000 0.761 247 E HN 0.804 nan 8.360 nan 0.000 0.507 248 G N 1.071 109.765 108.800 -0.177 0.000 3.262 248 G HA2 0.281 4.241 3.960 -0.000 0.000 0.228 248 G HA3 0.281 4.241 3.960 -0.000 0.000 0.228 248 G C 0.411 175.223 174.900 -0.145 0.000 1.197 248 G CA -0.016 44.987 45.100 -0.161 0.000 0.819 248 G HN 0.388 nan 8.290 nan 0.000 0.531 249 A N 0.748 123.440 122.820 -0.212 0.000 2.522 249 A HA 0.511 4.831 4.320 -0.000 0.000 0.256 249 A C 0.473 177.911 177.584 -0.242 0.000 1.086 249 A CA 0.120 51.998 52.037 -0.265 0.000 0.763 249 A CB -0.065 18.667 19.000 -0.447 0.000 1.024 249 A HN 0.648 nan 8.150 nan 0.000 0.502 250 Q N 1.706 121.397 119.800 -0.183 0.000 2.615 250 Q HA 0.681 5.021 4.340 -0.000 0.000 0.298 250 Q C -0.964 174.940 176.000 -0.161 0.000 1.023 250 Q CA -0.860 54.873 55.803 -0.116 0.000 0.768 250 Q CB 0.825 29.579 28.738 0.026 0.000 1.500 250 Q HN 0.492 nan 8.270 nan 0.000 0.441 251 Y N 0.014 120.385 120.300 0.117 0.000 2.737 251 Y HA 0.432 4.982 4.550 0.000 0.000 0.190 251 Y C 0.395 176.340 175.900 0.076 0.000 0.946 251 Y CA -0.139 58.032 58.100 0.118 0.000 1.347 251 Y CB 0.573 39.097 38.460 0.108 0.000 1.071 251 Y HN 0.616 nan 8.280 nan 0.000 0.460 274 V N 0.925 120.493 119.914 -0.576 0.000 2.407 274 V HA -0.037 4.083 4.120 -0.000 0.000 0.248 274 V C 3.116 178.915 176.094 -0.492 0.000 1.055 274 V CA 3.226 65.205 62.300 -0.535 0.000 1.049 274 V CB -0.912 30.626 31.823 -0.475 0.000 0.662 274 V HN 0.993 nan 8.190 nan 0.000 0.455 275 A N 0.533 123.037 122.820 -0.526 0.000 1.840 275 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 275 A C 0.508 177.559 177.584 -0.889 0.000 1.198 275 A CA 1.501 53.170 52.037 -0.612 0.000 0.608 275 A CB -1.882 16.799 19.000 -0.531 0.000 0.839 275 A HN 0.512 nan 8.150 nan 0.000 0.443 276 P HA -0.161 nan 4.420 nan 0.000 0.219 276 P C 1.326 178.220 177.300 -0.676 0.000 1.144 276 P CA 1.899 64.186 63.100 -1.354 0.000 0.806 276 P CB 0.002 31.015 31.700 -1.145 0.000 0.771 277 A N -1.538 120.987 122.820 -0.491 0.000 1.956 277 A HA 0.031 4.351 4.320 -0.000 0.000 0.212 277 A C 2.059 179.499 177.584 -0.240 0.000 1.188 277 A CA 0.575 52.448 52.037 -0.274 0.000 0.675 277 A CB -1.181 17.709 19.000 -0.182 0.000 0.845 277 A HN 0.080 nan 8.150 nan 0.000 0.455 278 L N -0.385 120.653 121.223 -0.309 0.000 2.056 278 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 278 L C 3.090 179.881 176.870 -0.131 0.000 1.078 278 L CA 1.053 55.764 54.840 -0.214 0.000 0.749 278 L CB -0.544 41.337 42.059 -0.296 0.000 0.901 278 L HN 0.425 nan 8.230 nan 0.000 0.433 279 A N 0.521 123.157 122.820 -0.307 0.000 1.883 279 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 279 A C 2.051 179.269 177.584 -0.610 0.000 1.186 279 A CA 2.429 54.148 52.037 -0.529 0.000 0.624 279 A CB -0.866 17.682 19.000 -0.754 0.000 0.822 279 A HN 0.498 nan 8.150 nan 0.000 0.444 280 N N -0.787 117.649 118.700 -0.439 0.000 2.166 280 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 280 N C 1.772 177.219 175.510 -0.106 0.000 1.019 280 N CA 2.027 54.929 53.050 -0.246 0.000 0.856 280 N CB -0.323 38.075 38.487 -0.148 0.000 0.993 280 N HN 0.544 nan 8.380 nan 0.000 0.426 281 M N -0.262 119.310 119.600 -0.046 0.000 2.082 281 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 281 M C 2.138 178.477 176.300 0.065 0.000 1.071 281 M CA 2.030 57.370 55.300 0.066 0.000 1.103 281 M CB -0.495 32.224 32.600 0.197 0.000 1.307 281 M HN 0.241 nan 8.290 nan 0.000 0.409 282 V N -1.494 118.461 119.914 0.069 0.000 2.407 282 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 282 V C 2.109 178.226 176.094 0.037 0.000 1.055 282 V CA 2.112 64.446 62.300 0.057 0.000 1.049 282 V CB -1.079 30.800 31.823 0.093 0.000 0.662 282 V HN 0.470 nan 8.190 nan 0.000 0.455 283 K N 0.079 120.495 120.400 0.026 0.000 1.973 283 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 283 K C 2.448 179.074 176.600 0.042 0.000 1.045 283 K CA 2.041 58.383 56.287 0.092 0.000 0.937 283 K CB -0.348 32.246 32.500 0.156 0.000 0.721 283 K HN 0.569 nan 8.250 nan 0.000 0.438 284 Q N -0.777 119.039 119.800 0.027 0.000 2.291 284 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 284 Q C 1.657 177.659 176.000 0.003 0.000 0.976 284 Q CA 1.279 57.094 55.803 0.019 0.000 0.875 284 Q CB 0.118 28.866 28.738 0.018 0.000 0.927 284 Q HN 0.431 nan 8.270 nan 0.000 0.450 285 A N -0.601 122.218 122.820 -0.002 0.000 2.085 285 A HA 0.149 4.469 4.320 -0.000 0.000 0.208 285 A C 1.546 179.093 177.584 -0.062 0.000 1.191 285 A CA 0.198 52.226 52.037 -0.016 0.000 0.799 285 A CB 0.401 19.408 19.000 0.011 0.000 0.877 285 A HN 0.237 nan 8.150 nan 0.000 0.473 286 L N -2.153 119.004 121.223 -0.109 0.000 2.878 286 L HA 0.318 4.657 4.340 -0.000 0.000 0.253 286 L C 1.590 178.204 176.870 -0.427 0.000 1.135 286 L CA 0.505 55.179 54.840 -0.277 0.000 0.943 286 L CB 0.258 42.144 42.059 -0.288 0.000 1.307 286 L HN 0.473 nan 8.230 nan 0.000 0.545 287 G N 0.363 109.048 108.800 -0.193 0.000 2.175 287 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 287 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 287 G C 0.201 175.079 174.900 -0.037 0.000 0.979 287 G CA 0.217 45.256 45.100 -0.101 0.000 0.663 287 G HN 0.406 nan 8.290 nan 0.000 0.533 288 H N 0.270 119.403 119.070 0.104 0.000 2.652 288 H HA 0.319 4.875 4.556 0.000 0.000 0.349 288 H C 0.838 176.279 175.328 0.189 0.000 1.099 288 H CA 0.078 56.199 56.048 0.122 0.000 1.417 288 H CB 0.911 30.738 29.762 0.109 0.000 1.457 288 H HN 0.344 nan 8.280 nan 0.000 0.568 289 K N 3.014 123.584 120.400 0.283 0.000 2.379 289 K HA 0.082 4.402 4.320 -0.000 0.000 0.284 289 K C -0.686 176.064 176.600 0.249 0.000 1.044 289 K CA -0.101 56.292 56.287 0.176 0.000 0.974 289 K CB 0.186 32.751 32.500 0.109 0.000 0.962 289 K HN 0.533 nan 8.250 nan 0.000 0.474 290 Y N 0.716 121.129 120.300 0.190 0.000 2.650 290 Y HA 0.600 5.150 4.550 -0.000 0.000 0.331 290 Y C -0.707 175.321 175.900 0.214 0.000 1.082 290 Y CA -1.102 57.136 58.100 0.229 0.000 1.171 290 Y CB 1.273 39.859 38.460 0.210 0.000 1.326 290 Y HN 0.455 nan 8.280 nan 0.000 0.513 291 H N 0.204 119.538 119.070 0.440 0.000 3.129 291 H HA 0.198 4.754 4.556 0.000 0.000 0.342 291 H C -2.182 173.332 175.328 0.309 0.000 1.092 291 H CA -0.881 55.371 56.048 0.341 0.000 1.310 291 H CB 1.770 31.756 29.762 0.374 0.000 1.932 291 H HN 0.951 nan 8.280 nan 0.000 0.507 292 W N 3.357 124.736 121.300 0.131 0.000 3.031 292 W HA 0.811 5.471 4.660 -0.000 0.000 0.337 292 W C -1.943 174.551 176.519 -0.042 0.000 1.187 292 W CA -0.954 56.283 57.345 -0.181 0.000 1.166 292 W CB 1.069 30.476 29.460 -0.089 0.000 1.437 292 W HN 0.687 nan 8.180 nan 0.000 0.551 293 A N 1.951 124.833 122.820 0.103 0.000 2.520 293 A HA 0.718 5.038 4.320 -0.000 0.000 0.298 293 A C -2.190 175.541 177.584 0.245 0.000 1.051 293 A CA -0.860 51.267 52.037 0.150 0.000 0.690 293 A CB 1.760 20.901 19.000 0.235 0.000 1.281 293 A HN 0.890 nan 8.150 nan 0.000 0.402 294 V N 2.890 122.943 119.914 0.232 0.000 2.293 294 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 294 V C 1.259 177.429 176.094 0.126 0.000 1.021 294 V CA 0.322 62.720 62.300 0.163 0.000 0.815 294 V CB 0.534 32.448 31.823 0.153 0.000 1.025 294 V HN 1.285 nan 8.190 nan 0.000 0.448 295 A N 3.288 126.192 122.820 0.140 0.000 1.865 295 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 295 A C 1.256 178.903 177.584 0.105 0.000 1.191 295 A CA 2.016 54.161 52.037 0.180 0.000 0.623 295 A CB -0.484 18.687 19.000 0.284 0.000 0.826 295 A HN 1.071 nan 8.150 nan 0.000 0.444 296 D N -3.879 116.546 120.400 0.042 0.000 3.393 296 D HA -0.288 4.352 4.640 -0.000 0.000 0.178 296 D C 0.569 176.872 176.300 0.005 0.000 1.201 296 D CA 1.781 55.743 54.000 -0.063 0.000 1.086 296 D CB -1.343 39.378 40.800 -0.131 0.000 0.568 296 D HN 0.248 nan 8.370 nan 0.000 0.637 297 Y N -0.861 119.443 120.300 0.007 0.000 2.384 297 Y HA -0.034 4.516 4.550 -0.000 0.000 0.289 297 Y C 2.158 178.019 175.900 -0.065 0.000 1.152 297 Y CA 0.931 59.019 58.100 -0.020 0.000 1.258 297 Y CB -0.592 37.863 38.460 -0.009 0.000 0.979 297 Y HN 0.255 nan 8.280 nan 0.000 0.549 298 L N 0.182 121.461 121.223 0.094 0.000 2.127 298 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 298 L C 2.558 179.197 176.870 -0.385 0.000 1.089 298 L CA 2.001 56.818 54.840 -0.038 0.000 0.757 298 L CB -0.978 41.123 42.059 0.070 0.000 0.899 298 L HN 0.417 nan 8.230 nan 0.000 0.434 299 Q N 0.230 119.821 119.800 -0.349 0.000 2.245 299 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 299 Q C 1.716 177.524 176.000 -0.319 0.000 0.955 299 Q CA 1.157 56.598 55.803 -0.604 0.000 0.870 299 Q CB -0.253 28.485 28.738 0.000 0.000 0.945 299 Q HN 0.577 nan 8.270 nan 0.000 0.461 300 R N -0.392 120.036 120.500 -0.120 0.000 2.334 300 R HA 0.429 4.769 4.340 -0.000 0.000 0.216 300 R C 1.099 177.353 176.300 -0.077 0.000 0.905 300 R CA 0.634 56.704 56.100 -0.050 0.000 1.064 300 R CB 0.431 30.759 30.300 0.046 0.000 1.046 300 R HN 0.177 nan 8.270 nan 0.000 0.508 301 A N 0.577 123.329 122.820 -0.113 0.000 2.628 301 A HA 0.540 4.860 4.320 -0.000 0.000 0.267 301 A C 0.874 178.427 177.584 -0.052 0.000 1.159 301 A CA -0.091 51.901 52.037 -0.075 0.000 0.972 301 A CB 0.494 19.459 19.000 -0.058 0.000 1.211 301 A HN 0.276 nan 8.150 nan 0.000 0.576 302 A N 0.614 123.351 122.820 -0.138 0.000 3.046 302 A HA 0.303 4.623 4.320 -0.000 0.000 0.259 302 A C 1.388 178.943 177.584 -0.048 0.000 1.843 302 A CA 0.143 52.132 52.037 -0.079 0.000 1.451 302 A CB -0.720 18.046 19.000 -0.389 0.000 1.025 302 A HN 0.339 nan 8.150 nan 0.000 0.625 303 R N 0.747 121.289 120.500 0.070 0.000 2.189 303 R HA -0.152 4.188 4.340 -0.000 0.000 0.223 303 R C 1.586 177.954 176.300 0.114 0.000 1.092 303 R CA 2.145 58.278 56.100 0.055 0.000 0.989 303 R CB -0.829 29.503 30.300 0.055 0.000 0.876 303 R HN 0.929 nan 8.270 nan 0.000 0.457 304 H N -1.892 117.249 119.070 0.117 0.000 2.491 304 H HA 0.017 4.573 4.556 -0.000 0.000 0.290 304 H C 0.066 175.599 175.328 0.342 0.000 1.050 304 H CA 1.207 57.397 56.048 0.236 0.000 1.309 304 H CB -0.053 29.863 29.762 0.256 0.000 1.392 304 H HN 0.225 nan 8.280 nan 0.000 0.554 305 I N -0.246 120.203 120.570 -0.201 0.000 2.944 305 I HA 0.513 4.683 4.170 -0.000 0.000 0.334 305 I C -0.040 176.033 176.117 -0.073 0.000 1.420 305 I CA -1.388 59.884 61.300 -0.047 0.000 0.856 305 I CB 0.368 38.326 38.000 -0.070 0.000 2.091 305 I HN 0.328 nan 8.210 nan 0.000 0.571 306 A N 0.581 123.360 122.820 -0.068 0.000 2.354 306 A HA 0.665 4.985 4.320 -0.000 0.000 0.269 306 A C 0.572 178.088 177.584 -0.114 0.000 1.109 306 A CA -0.268 51.721 52.037 -0.080 0.000 0.800 306 A CB 0.530 19.499 19.000 -0.052 0.000 1.045 306 A HN 0.442 nan 8.150 nan 0.000 0.489 307 S N 1.674 117.305 115.700 -0.115 0.000 2.515 307 S HA 0.301 4.771 4.470 -0.000 0.000 0.285 307 S C 1.435 175.967 174.600 -0.114 0.000 1.265 307 S CA -0.008 58.116 58.200 -0.128 0.000 1.079 307 S CB 0.237 63.351 63.200 -0.144 0.000 0.877 307 S HN 1.338 nan 8.310 nan 0.000 0.493 308 A N 4.536 127.285 122.820 -0.117 0.000 1.865 308 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 308 A C 2.332 179.892 177.584 -0.041 0.000 1.191 308 A CA 2.249 54.235 52.037 -0.085 0.000 0.623 308 A CB -1.812 17.139 19.000 -0.082 0.000 0.826 308 A HN 1.171 nan 8.150 nan 0.000 0.444 309 T N -2.910 111.626 114.554 -0.030 0.000 3.139 309 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 309 T C 1.104 175.718 174.700 -0.144 0.000 1.164 309 T CA 1.690 63.783 62.100 -0.011 0.000 1.075 309 T CB -0.240 68.653 68.868 0.043 0.000 0.904 309 T HN 0.475 nan 8.240 nan 0.000 0.540 310 D N 0.808 121.135 120.400 -0.123 0.000 2.490 310 D HA 0.002 4.642 4.640 -0.000 0.000 0.244 310 D C 2.105 178.351 176.300 -0.089 0.000 0.979 310 D CA 0.930 54.849 54.000 -0.135 0.000 0.924 310 D CB -0.011 40.717 40.800 -0.119 0.000 1.075 310 D HN 0.232 nan 8.370 nan 0.000 0.488 311 V N -0.201 119.682 119.914 -0.052 0.000 3.141 311 V HA -0.023 4.097 4.120 -0.000 0.000 0.265 311 V C 1.683 177.794 176.094 0.028 0.000 1.126 311 V CA 1.983 64.278 62.300 -0.008 0.000 1.141 311 V CB -0.309 31.512 31.823 -0.004 0.000 0.743 311 V HN 0.261 nan 8.190 nan 0.000 0.492 312 E N -0.027 120.179 120.200 0.009 0.000 2.042 312 E HA -0.190 4.160 4.350 -0.000 0.000 0.189 312 E C 2.249 178.898 176.600 0.082 0.000 0.974 312 E CA 1.006 57.456 56.400 0.082 0.000 0.806 312 E CB -0.210 29.577 29.700 0.145 0.000 0.769 312 E HN 0.772 nan 8.360 nan 0.000 0.451 313 Q N 0.240 119.922 119.800 -0.196 0.000 2.167 313 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 313 Q C 2.143 178.072 176.000 -0.118 0.000 0.970 313 Q CA 1.143 56.678 55.803 -0.447 0.000 0.855 313 Q CB -0.075 28.197 28.738 -0.775 0.000 0.911 313 Q HN 0.318 nan 8.270 nan 0.000 0.438 314 A N 0.484 123.273 122.820 -0.052 0.000 1.877 314 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 314 A C 1.901 179.523 177.584 0.064 0.000 1.186 314 A CA 1.364 53.403 52.037 0.003 0.000 0.620 314 A CB -0.959 18.046 19.000 0.008 0.000 0.822 314 A HN 0.497 nan 8.150 nan 0.000 0.443 315 Y N 0.565 120.855 120.300 -0.016 0.000 2.145 315 Y HA -0.120 4.430 4.550 0.000 0.000 0.286 315 Y C 2.662 178.574 175.900 0.020 0.000 1.145 315 Y CA 1.386 59.483 58.100 -0.005 0.000 1.148 315 Y CB -0.441 38.025 38.460 0.010 0.000 0.981 315 Y HN 0.362 nan 8.280 nan 0.000 0.507 316 A N 0.307 123.321 122.820 0.322 0.000 1.848 316 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 316 A C 2.353 180.011 177.584 0.123 0.000 1.220 316 A CA 3.274 55.482 52.037 0.285 0.000 0.645 316 A CB -1.832 17.430 19.000 0.436 0.000 0.842 316 A HN 0.716 nan 8.150 nan 0.000 0.451 317 V N -1.330 118.637 119.914 0.088 0.000 2.428 317 V HA -0.229 3.891 4.120 -0.000 0.000 0.255 317 V C 2.264 178.353 176.094 -0.007 0.000 1.080 317 V CA 2.549 64.877 62.300 0.047 0.000 1.083 317 V CB -1.993 29.848 31.823 0.030 0.000 0.665 317 V HN 0.599 nan 8.190 nan 0.000 0.461 318 G N 0.050 108.804 108.800 -0.076 0.000 2.414 318 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.215 318 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.215 318 G C 1.558 176.319 174.900 -0.231 0.000 1.188 318 G CA 0.993 45.987 45.100 -0.178 0.000 0.783 318 G HN 0.629 nan 8.290 nan 0.000 0.537 319 K N 0.614 120.878 120.400 -0.227 0.000 1.991 319 K HA -0.037 4.283 4.320 -0.000 0.000 0.212 319 K C 2.741 179.282 176.600 -0.098 0.000 1.049 319 K CA 1.573 57.755 56.287 -0.175 0.000 0.932 319 K CB -0.487 31.973 32.500 -0.067 0.000 0.717 319 K HN 0.167 nan 8.250 nan 0.000 0.441 320 A N 0.615 123.421 122.820 -0.022 0.000 2.093 320 A HA -0.182 4.138 4.320 -0.000 0.000 0.222 320 A C 2.188 179.777 177.584 0.008 0.000 1.162 320 A CA 2.088 54.131 52.037 0.010 0.000 0.655 320 A CB -0.743 18.289 19.000 0.054 0.000 0.805 320 A HN 0.569 nan 8.150 nan 0.000 0.461 321 A N -1.098 121.715 122.820 -0.012 0.000 1.935 321 A HA 0.191 4.511 4.320 -0.000 0.000 0.214 321 A C 2.122 179.757 177.584 0.084 0.000 1.178 321 A CA 1.301 53.374 52.037 0.060 0.000 0.640 321 A CB -0.482 18.569 19.000 0.085 0.000 0.825 321 A HN 0.340 nan 8.150 nan 0.000 0.447 322 V N -0.184 119.631 119.914 -0.164 0.000 2.453 322 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 322 V C 2.391 178.415 176.094 -0.116 0.000 1.048 322 V CA 2.114 64.272 62.300 -0.236 0.000 1.049 322 V CB -0.541 31.005 31.823 -0.462 0.000 0.672 322 V HN 0.679 nan 8.190 nan 0.000 0.457 323 E N -0.053 120.081 120.200 -0.111 0.000 2.023 323 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 323 E C 2.244 178.831 176.600 -0.021 0.000 1.003 323 E CA 1.889 58.237 56.400 -0.086 0.000 0.809 323 E CB -0.220 29.453 29.700 -0.045 0.000 0.755 323 E HN 0.473 nan 8.360 nan 0.000 0.449 324 M N 0.094 119.710 119.600 0.026 0.000 2.144 324 M HA -0.259 4.221 4.480 -0.000 0.000 0.260 324 M C 2.204 178.556 176.300 0.086 0.000 1.067 324 M CA 1.686 57.021 55.300 0.058 0.000 1.095 324 M CB -0.209 32.438 32.600 0.078 0.000 1.365 324 M HN 0.231 nan 8.290 nan 0.000 0.406 325 A N 0.287 123.184 122.820 0.129 0.000 1.835 325 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 325 A C 1.854 179.520 177.584 0.136 0.000 1.199 325 A CA 1.446 53.594 52.037 0.186 0.000 0.615 325 A CB -0.879 18.291 19.000 0.284 0.000 0.838 325 A HN 0.357 nan 8.150 nan 0.000 0.444 326 L N -0.163 121.067 121.223 0.012 0.000 2.263 326 L HA -0.139 4.201 4.340 -0.000 0.000 0.216 326 L C 2.707 179.592 176.870 0.026 0.000 1.111 326 L CA 1.546 56.375 54.840 -0.018 0.000 0.773 326 L CB -1.258 40.695 42.059 -0.177 0.000 0.906 326 L HN 0.439 nan 8.230 nan 0.000 0.439 327 A N -1.067 121.772 122.820 0.030 0.000 2.206 327 A HA 0.339 4.659 4.320 -0.000 0.000 0.211 327 A C 1.927 179.542 177.584 0.052 0.000 1.158 327 A CA 0.857 52.915 52.037 0.035 0.000 0.761 327 A CB -0.627 18.391 19.000 0.030 0.000 0.801 327 A HN 0.538 nan 8.150 nan 0.000 0.473 328 G N -0.734 108.112 108.800 0.078 0.000 2.159 328 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 328 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 328 G C 0.230 175.171 174.900 0.068 0.000 0.977 328 G CA 0.586 45.733 45.100 0.077 0.000 0.652 328 G HN 0.611 nan 8.290 nan 0.000 0.531 329 K N -0.297 120.147 120.400 0.072 0.000 2.168 329 K HA 0.561 4.881 4.320 -0.000 0.000 0.258 329 K C 0.262 176.909 176.600 0.077 0.000 1.010 329 K CA -0.087 56.239 56.287 0.065 0.000 0.929 329 K CB 0.789 33.325 32.500 0.060 0.000 0.998 329 K HN 0.267 nan 8.250 nan 0.000 0.479 330 Q N -0.063 119.780 119.800 0.070 0.000 2.456 330 Q HA 0.476 4.816 4.340 -0.000 0.000 0.283 330 Q C -1.278 174.781 176.000 0.098 0.000 1.084 330 Q CA 0.142 55.993 55.803 0.081 0.000 0.801 330 Q CB 1.960 30.740 28.738 0.071 0.000 1.434 330 Q HN 0.668 nan 8.270 nan 0.000 0.419 331 A N 1.803 124.701 122.820 0.130 0.000 2.748 331 A HA -0.173 4.147 4.320 -0.000 0.000 0.297 331 A C -0.910 176.740 177.584 0.111 0.000 1.508 331 A CA 1.396 53.544 52.037 0.185 0.000 0.799 331 A CB -2.225 16.962 19.000 0.312 0.000 1.011 331 A HN 0.454 nan 8.150 nan 0.000 0.500 332 L N -1.350 119.926 121.223 0.087 0.000 2.342 332 L HA 0.785 5.125 4.340 -0.000 0.000 0.271 332 L C 0.269 177.181 176.870 0.071 0.000 1.008 332 L CA -0.542 54.332 54.840 0.058 0.000 0.818 332 L CB 1.983 44.072 42.059 0.051 0.000 1.296 332 L HN 0.563 nan 8.230 nan 0.000 0.427 333 M N 5.291 124.925 119.600 0.057 0.000 2.125 333 M HA 0.474 4.954 4.480 -0.000 0.000 0.321 333 M C -2.561 173.781 176.300 0.069 0.000 0.983 333 M CA -1.728 53.614 55.300 0.069 0.000 0.934 333 M CB 2.216 34.859 32.600 0.071 0.000 1.542 333 M HN 0.197 nan 8.290 nan 0.000 0.424 334 P HA 0.201 nan 4.420 nan 0.000 0.272 334 P C -0.931 176.416 177.300 0.078 0.000 1.230 334 P CA 0.062 63.206 63.100 0.074 0.000 0.788 334 P CB 0.938 32.681 31.700 0.072 0.000 0.949 335 T N -1.479 113.130 114.554 0.090 0.000 2.693 335 T HA 0.604 4.954 4.350 -0.000 0.000 0.278 335 T C -0.405 174.364 174.700 0.115 0.000 0.994 335 T CA -0.800 61.358 62.100 0.096 0.000 1.033 335 T CB 0.995 69.932 68.868 0.116 0.000 1.342 335 T HN 0.165 nan 8.240 nan 0.000 0.538 336 I N 2.630 123.265 120.570 0.110 0.000 2.418 336 I HA 0.483 4.653 4.170 -0.000 0.000 0.287 336 I C -0.142 176.076 176.117 0.168 0.000 1.008 336 I CA -0.916 60.472 61.300 0.147 0.000 1.104 336 I CB 1.460 39.487 38.000 0.046 0.000 1.264 336 I HN 0.790 nan 8.210 nan 0.000 0.438 337 V N 4.572 124.608 119.914 0.204 0.000 2.513 337 V HA 0.609 4.729 4.120 -0.000 0.000 0.299 337 V C 0.062 176.255 176.094 0.164 0.000 1.035 337 V CA -1.008 61.389 62.300 0.163 0.000 0.889 337 V CB 1.950 33.845 31.823 0.120 0.000 0.988 337 V HN 0.838 nan 8.190 nan 0.000 0.440 338 R N 2.926 123.521 120.500 0.158 0.000 2.220 338 R HA 0.281 4.621 4.340 -0.000 0.000 0.340 338 R C -0.105 176.243 176.300 0.080 0.000 1.076 338 R CA -0.374 55.809 56.100 0.139 0.000 0.920 338 R CB 0.642 31.083 30.300 0.235 0.000 1.062 338 R HN 0.889 nan 8.270 nan 0.000 0.469 339 D N 2.460 122.867 120.400 0.011 0.000 2.213 339 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 339 D C -0.059 176.246 176.300 0.009 0.000 0.961 339 D CA 1.111 55.110 54.000 -0.001 0.000 0.853 339 D CB 0.486 41.257 40.800 -0.049 0.000 0.967 339 D HN 0.524 nan 8.370 nan 0.000 0.496 340 Q N -0.590 119.212 119.800 0.003 0.000 2.263 340 Q HA 0.490 4.830 4.340 -0.000 0.000 0.262 340 Q C -0.208 175.851 176.000 0.099 0.000 0.984 340 Q CA -0.405 55.421 55.803 0.038 0.000 0.813 340 Q CB 2.124 30.868 28.738 0.009 0.000 1.299 340 Q HN -0.043 nan 8.270 nan 0.000 0.428 341 A N 4.373 127.273 122.820 0.133 0.000 1.877 341 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 341 A C 0.772 178.460 177.584 0.174 0.000 1.186 341 A CA 1.265 53.414 52.037 0.186 0.000 0.620 341 A CB -0.338 18.755 19.000 0.154 0.000 0.822 341 A HN 0.714 nan 8.150 nan 0.000 0.443 342 K N -0.725 119.745 120.400 0.118 0.000 2.188 342 K HA 0.163 4.483 4.320 -0.000 0.000 0.246 342 K C -2.177 174.492 176.600 0.115 0.000 1.026 342 K CA -1.158 55.187 56.287 0.097 0.000 0.871 342 K CB -0.842 31.697 32.500 0.065 0.000 1.042 342 K HN -0.130 nan 8.250 nan 0.000 0.509 343 P HA -0.239 nan 4.420 nan 0.000 0.018 343 P C -0.917 176.476 177.300 0.155 0.000 0.564 343 P CA 0.785 63.948 63.100 0.105 0.000 1.029 343 P CB -1.167 30.569 31.700 0.060 0.000 1.891 344 Y N 0.404 120.739 120.300 0.059 0.000 2.925 344 Y HA -0.285 4.265 4.550 -0.000 0.000 0.395 344 Y C 0.639 176.604 175.900 0.108 0.000 1.054 344 Y CA 0.847 59.003 58.100 0.093 0.000 1.534 344 Y CB -0.014 38.511 38.460 0.108 0.000 0.985 344 Y HN 0.211 nan 8.280 nan 0.000 0.541 345 R N 7.197 127.457 120.500 -0.399 0.000 2.532 345 R HA 0.390 4.730 4.340 -0.000 0.000 0.297 345 R C -1.064 174.945 176.300 -0.485 0.000 0.984 345 R CA -0.642 55.221 56.100 -0.396 0.000 0.884 345 R CB 1.916 32.098 30.300 -0.197 0.000 1.182 345 R HN 0.759 nan 8.270 nan 0.000 0.442 346 W N 0.715 121.721 121.300 -0.490 0.000 3.031 346 W HA 0.675 5.335 4.660 0.000 0.000 0.337 346 W C -1.146 175.287 176.519 -0.143 0.000 1.187 346 W CA -1.054 56.097 57.345 -0.324 0.000 1.166 346 W CB 1.351 30.616 29.460 -0.325 0.000 1.437 346 W HN 0.625 nan 8.180 nan 0.000 0.551 347 S N 0.694 116.463 115.700 0.115 0.000 2.656 347 S HA 0.659 5.129 4.470 -0.000 0.000 0.273 347 S C -1.531 173.227 174.600 0.264 0.000 1.168 347 S CA -0.775 57.433 58.200 0.013 0.000 0.817 347 S CB 2.068 65.218 63.200 -0.083 0.000 1.146 347 S HN 0.338 nan 8.310 nan 0.000 0.475 348 I N 1.977 122.666 120.570 0.198 0.000 2.395 348 I HA 0.583 4.753 4.170 -0.000 0.000 0.289 348 I C 1.080 177.267 176.117 0.117 0.000 1.023 348 I CA 0.679 62.093 61.300 0.190 0.000 1.350 348 I CB 0.890 38.988 38.000 0.164 0.000 1.409 348 I HN 0.973 nan 8.210 nan 0.000 0.507 349 G N 4.849 113.717 108.800 0.113 0.000 2.671 349 G HA2 0.690 4.650 3.960 -0.000 0.000 0.275 349 G HA3 0.690 4.650 3.960 -0.000 0.000 0.275 349 G C -0.931 174.010 174.900 0.068 0.000 1.368 349 G CA -0.423 44.727 45.100 0.084 0.000 1.044 349 G HN 0.539 nan 8.290 nan 0.000 0.543 350 E N -1.313 118.916 120.200 0.047 0.000 2.331 350 E HA 0.564 4.914 4.350 -0.000 0.000 0.275 350 E C -0.862 175.733 176.600 -0.008 0.000 0.895 350 E CA -0.792 55.625 56.400 0.028 0.000 0.753 350 E CB 2.411 32.121 29.700 0.018 0.000 1.216 350 E HN 0.662 nan 8.360 nan 0.000 0.434 351 A N 2.445 125.254 122.820 -0.019 0.000 2.469 351 A HA 0.575 4.895 4.320 -0.000 0.000 0.299 351 A C -1.108 176.407 177.584 -0.114 0.000 1.098 351 A CA -0.886 51.085 52.037 -0.110 0.000 0.737 351 A CB 1.100 20.078 19.000 -0.036 0.000 1.312 351 A HN 0.699 nan 8.150 nan 0.000 0.414 352 N N 1.324 119.893 118.700 -0.218 0.000 2.462 352 N HA 0.332 5.072 4.740 -0.000 0.000 0.242 352 N C 0.965 176.365 175.510 -0.183 0.000 1.010 352 N CA -0.461 52.480 53.050 -0.181 0.000 0.939 352 N CB 0.955 39.308 38.487 -0.224 0.000 1.127 352 N HN 0.606 nan 8.380 nan 0.000 0.509 353 L N 1.282 122.442 121.223 -0.105 0.000 2.064 353 L HA -0.340 4.000 4.340 -0.000 0.000 0.216 353 L C 2.513 179.225 176.870 -0.262 0.000 1.077 353 L CA 1.377 56.175 54.840 -0.070 0.000 0.766 353 L CB -0.897 41.212 42.059 0.082 0.000 0.890 353 L HN 0.626 nan 8.230 nan 0.000 0.435 354 S N 0.642 115.925 115.700 -0.695 0.000 2.380 354 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 354 S C 1.587 175.963 174.600 -0.373 0.000 1.043 354 S CA 1.877 59.465 58.200 -1.019 0.000 1.038 354 S CB -0.618 61.946 63.200 -1.062 0.000 0.872 354 S HN 0.778 nan 8.310 nan 0.000 0.456 355 E N 0.539 120.606 120.200 -0.221 0.000 2.460 355 E HA 0.213 4.563 4.350 -0.000 0.000 0.200 355 E C 1.541 178.223 176.600 0.137 0.000 1.011 355 E CA 0.319 56.692 56.400 -0.045 0.000 0.912 355 E CB -0.283 29.380 29.700 -0.062 0.000 0.953 355 E HN 0.397 nan 8.360 nan 0.000 0.494 356 V N 1.670 121.665 119.914 0.134 0.000 2.828 356 V HA -0.119 4.001 4.120 -0.000 0.000 0.260 356 V C 1.248 177.416 176.094 0.124 0.000 1.101 356 V CA 1.301 63.747 62.300 0.244 0.000 1.123 356 V CB -0.761 31.161 31.823 0.164 0.000 0.704 356 V HN 0.380 nan 8.190 nan 0.000 0.493 357 A N 0.473 123.339 122.820 0.077 0.000 2.301 357 A HA 0.530 4.850 4.320 -0.000 0.000 0.298 357 A C 0.709 178.322 177.584 0.049 0.000 1.185 357 A CA -0.301 51.771 52.037 0.058 0.000 0.830 357 A CB 0.065 19.101 19.000 0.059 0.000 1.112 357 A HN 0.491 nan 8.150 nan 0.000 0.508 358 N N 1.347 120.067 118.700 0.033 0.000 2.791 358 N HA -0.105 4.635 4.740 -0.000 0.000 0.250 358 N C -0.992 174.527 175.510 0.016 0.000 1.082 358 N CA 0.990 54.053 53.050 0.021 0.000 0.680 358 N CB -0.779 37.723 38.487 0.025 0.000 0.918 358 N HN 0.767 nan 8.380 nan 0.000 0.555 359 Q N -0.344 119.451 119.800 -0.009 0.000 3.607 359 Q HA -0.002 4.338 4.340 -0.000 0.000 0.167 359 Q C -0.333 175.597 176.000 -0.117 0.000 0.821 359 Q CA -0.104 55.669 55.803 -0.050 0.000 1.114 359 Q CB 0.429 29.157 28.738 -0.017 0.000 1.553 359 Q HN 0.658 nan 8.270 nan 0.000 0.561 360 E N 0.740 120.884 120.200 -0.094 0.000 2.322 360 E HA 0.438 4.788 4.350 -0.000 0.000 0.257 360 E C -0.382 176.145 176.600 -0.122 0.000 1.155 360 E CA -0.762 55.578 56.400 -0.100 0.000 0.936 360 E CB 1.454 31.123 29.700 -0.052 0.000 1.130 360 E HN 0.123 nan 8.360 nan 0.000 0.465 361 K N 1.688 122.031 120.400 -0.096 0.000 2.419 361 K HA 0.158 4.478 4.320 -0.000 0.000 0.244 361 K C -0.605 176.039 176.600 0.074 0.000 1.045 361 K CA -0.748 55.499 56.287 -0.068 0.000 1.004 361 K CB 0.587 33.010 32.500 -0.128 0.000 1.376 361 K HN 0.283 nan 8.250 nan 0.000 0.460 362 K N 2.885 123.291 120.400 0.011 0.000 2.230 362 K HA 0.027 4.347 4.320 -0.000 0.000 0.253 362 K C 0.310 176.845 176.600 -0.109 0.000 1.008 362 K CA -0.347 55.928 56.287 -0.019 0.000 0.910 362 K CB 0.471 32.916 32.500 -0.092 0.000 0.994 362 K HN 0.640 nan 8.250 nan 0.000 0.495 363 M N 3.852 123.211 119.600 -0.402 0.000 2.146 363 M HA 0.129 4.609 4.480 -0.000 0.000 0.352 363 M C -2.025 173.820 176.300 -0.758 0.000 1.343 363 M CA -1.503 53.228 55.300 -0.949 0.000 1.115 363 M CB 0.782 32.627 32.600 -1.258 0.000 1.657 363 M HN 0.160 nan 8.290 nan 0.000 0.471 364 P HA -0.034 nan 4.420 nan 0.000 0.264 364 P C 0.684 177.573 177.300 -0.685 0.000 1.229 364 P CA -0.120 62.502 63.100 -0.796 0.000 0.780 364 P CB 0.097 31.155 31.700 -1.071 0.000 0.808 365 I N 3.156 123.497 120.570 -0.382 0.000 2.462 365 I HA -0.253 3.917 4.170 -0.000 0.000 0.259 365 I C 1.915 177.945 176.117 -0.145 0.000 1.156 365 I CA 1.905 63.055 61.300 -0.250 0.000 1.417 365 I CB -1.811 36.104 38.000 -0.141 0.000 1.088 365 I HN 0.594 nan 8.210 nan 0.000 0.442 366 H N -2.458 116.560 119.070 -0.087 0.000 2.547 366 H HA -0.004 4.552 4.556 -0.000 0.000 0.274 366 H C 1.370 176.792 175.328 0.157 0.000 1.024 366 H CA 0.474 56.534 56.048 0.019 0.000 1.155 366 H CB -0.462 29.323 29.762 0.037 0.000 1.344 366 H HN 0.176 nan 8.280 nan 0.000 0.598 367 Y N 0.548 120.630 120.300 -0.364 0.000 2.503 367 Y HA 0.323 4.873 4.550 0.000 0.000 0.277 367 Y C 0.690 176.429 175.900 -0.268 0.000 1.102 367 Y CA -1.075 56.838 58.100 -0.313 0.000 1.261 367 Y CB 0.505 38.693 38.460 -0.453 0.000 1.096 367 Y HN 0.202 nan 8.280 nan 0.000 0.546 368 I N 1.088 121.547 120.570 -0.184 0.000 2.396 368 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 368 I C 0.694 176.766 176.117 -0.076 0.000 0.999 368 I CA -0.718 60.434 61.300 -0.246 0.000 1.310 368 I CB 1.239 38.969 38.000 -0.451 0.000 1.404 368 I HN 0.014 nan 8.210 nan 0.000 0.496 369 T N -0.010 114.543 114.554 -0.001 0.000 2.813 369 T HA 0.075 4.425 4.350 -0.000 0.000 0.297 369 T C 0.622 175.311 174.700 -0.018 0.000 1.036 369 T CA -0.463 61.648 62.100 0.018 0.000 1.044 369 T CB 0.747 69.653 68.868 0.064 0.000 0.993 369 T HN 0.578 nan 8.240 nan 0.000 0.535 370 D N 0.502 120.891 120.400 -0.017 0.000 2.221 370 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 370 D C 1.852 178.101 176.300 -0.085 0.000 0.982 370 D CA 1.425 55.399 54.000 -0.043 0.000 0.857 370 D CB -0.383 40.404 40.800 -0.021 0.000 0.934 370 D HN 0.761 nan 8.370 nan 0.000 0.475 371 N N -0.131 118.526 118.700 -0.072 0.000 2.223 371 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 371 N C 1.615 176.850 175.510 -0.457 0.000 1.016 371 N CA 0.744 53.707 53.050 -0.145 0.000 0.863 371 N CB -0.039 38.467 38.487 0.032 0.000 0.983 371 N HN 0.285 nan 8.380 nan 0.000 0.429 372 G N 0.116 108.750 108.800 -0.277 0.000 2.195 372 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 372 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 372 G C 0.319 175.174 174.900 -0.075 0.000 0.984 372 G CA 0.075 45.006 45.100 -0.282 0.000 0.633 372 G HN 0.342 nan 8.290 nan 0.000 0.525 373 F N 1.852 121.938 119.950 0.226 0.000 2.684 373 F HA 0.599 5.126 4.527 -0.000 0.000 0.298 373 F C 1.374 177.324 175.800 0.251 0.000 1.120 373 F CA -0.510 57.634 58.000 0.241 0.000 1.332 373 F CB 0.635 39.750 39.000 0.190 0.000 0.986 373 F HN 0.427 nan 8.300 nan 0.000 0.524 374 G N -0.281 108.781 108.800 0.437 0.000 2.949 374 G HA2 0.721 4.681 3.960 -0.000 0.000 0.285 374 G HA3 0.721 4.681 3.960 -0.000 0.000 0.285 374 G C -1.465 173.640 174.900 0.342 0.000 1.395 374 G CA -0.672 44.632 45.100 0.341 0.000 0.901 374 G HN -0.032 nan 8.290 nan 0.000 0.519 375 I N 0.731 121.436 120.570 0.226 0.000 2.474 375 I HA 0.425 4.595 4.170 -0.000 0.000 0.294 375 I C 0.775 176.929 176.117 0.062 0.000 1.005 375 I CA -0.651 60.741 61.300 0.153 0.000 1.113 375 I CB 2.518 40.618 38.000 0.167 0.000 1.289 375 I HN 0.682 nan 8.210 nan 0.000 0.436 376 T N 1.127 115.685 114.554 0.007 0.000 2.897 376 T HA 0.211 4.561 4.350 -0.000 0.000 0.278 376 T C 0.642 175.322 174.700 -0.033 0.000 0.981 376 T CA -0.421 61.679 62.100 0.001 0.000 0.973 376 T CB 1.626 70.507 68.868 0.021 0.000 1.092 376 T HN 0.525 nan 8.240 nan 0.000 0.543 377 Q N 0.292 120.086 119.800 -0.009 0.000 2.096 377 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 377 Q C 1.720 177.697 176.000 -0.037 0.000 0.982 377 Q CA 2.107 57.903 55.803 -0.012 0.000 0.850 377 Q CB -0.796 27.947 28.738 0.009 0.000 0.901 377 Q HN 0.775 nan 8.270 nan 0.000 0.422 378 D N -0.827 119.553 120.400 -0.033 0.000 2.123 378 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 378 D C 1.916 178.029 176.300 -0.312 0.000 0.992 378 D CA 1.385 55.362 54.000 -0.038 0.000 0.833 378 D CB -0.525 40.373 40.800 0.163 0.000 0.954 378 D HN 0.388 nan 8.370 nan 0.000 0.455 379 C N 1.183 120.103 119.300 -0.633 0.000 2.429 379 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 379 C C 2.707 177.541 174.990 -0.260 0.000 1.262 379 C CA 0.567 59.002 59.018 -0.971 0.000 1.733 379 C CB -0.878 26.473 27.740 -0.649 0.000 2.010 379 C HN 0.260 nan 8.230 nan 0.000 0.483 380 R N 0.378 120.802 120.500 -0.126 0.000 2.081 380 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 380 R C 1.735 178.026 176.300 -0.015 0.000 1.131 380 R CA 1.909 57.989 56.100 -0.032 0.000 0.960 380 R CB -0.506 29.783 30.300 -0.019 0.000 0.856 380 R HN 0.576 nan 8.270 nan 0.000 0.436 381 D N -0.414 119.981 120.400 -0.008 0.000 2.182 381 D HA -0.209 4.431 4.640 -0.000 0.000 0.201 381 D C 1.498 177.851 176.300 0.088 0.000 0.986 381 D CA 1.207 55.231 54.000 0.041 0.000 0.847 381 D CB -0.203 40.636 40.800 0.064 0.000 0.942 381 D HN 0.299 nan 8.370 nan 0.000 0.467 382 Y N 0.587 120.879 120.300 -0.013 0.000 2.301 382 Y HA 0.078 4.628 4.550 0.000 0.000 0.295 382 Y C 2.005 177.953 175.900 0.080 0.000 1.119 382 Y CA 0.885 59.037 58.100 0.086 0.000 1.162 382 Y CB -0.206 38.380 38.460 0.209 0.000 1.046 382 Y HN -0.131 nan 8.280 nan 0.000 0.538 383 L N -0.260 120.915 121.223 -0.080 0.000 2.102 383 L HA -0.121 4.219 4.340 -0.000 0.000 0.202 383 L C 2.494 179.256 176.870 -0.180 0.000 1.076 383 L CA 1.297 56.067 54.840 -0.117 0.000 0.761 383 L CB -0.811 41.344 42.059 0.159 0.000 0.921 383 L HN 0.157 nan 8.230 nan 0.000 0.444 384 Q N 0.863 120.594 119.800 -0.116 0.000 2.124 384 Q HA -0.225 4.115 4.340 -0.000 0.000 0.215 384 Q C -0.765 175.121 176.000 -0.191 0.000 1.015 384 Q CA 2.686 58.418 55.803 -0.118 0.000 0.890 384 Q CB -1.237 27.458 28.738 -0.071 0.000 0.966 384 Q HN 0.310 nan 8.270 nan 0.000 0.412 385 P HA -0.071 nan 4.420 nan 0.000 0.236 385 P C 0.568 177.543 177.300 -0.542 0.000 1.177 385 P CA 0.873 63.707 63.100 -0.443 0.000 0.773 385 P CB 0.024 31.305 31.700 -0.699 0.000 0.878 386 L N 0.099 121.030 121.223 -0.486 0.000 2.610 386 L HA 0.104 4.444 4.340 -0.000 0.000 0.232 386 L C 1.969 178.682 176.870 -0.262 0.000 1.149 386 L CA 0.704 55.313 54.840 -0.383 0.000 0.872 386 L CB -0.474 41.395 42.059 -0.317 0.000 0.992 386 L HN 0.028 nan 8.230 nan 0.000 0.447 387 I N -4.007 116.429 120.570 -0.222 0.000 3.817 387 I HA 0.439 4.609 4.170 -0.000 0.000 0.325 387 I C 0.605 176.643 176.117 -0.131 0.000 1.550 387 I CA -0.587 60.610 61.300 -0.172 0.000 1.100 387 I CB 0.242 38.149 38.000 -0.155 0.000 1.216 387 I HN -0.093 nan 8.210 nan 0.000 0.481 388 A N 1.447 124.192 122.820 -0.125 0.000 2.354 388 A HA 0.706 5.026 4.320 -0.000 0.000 0.269 388 A C 0.891 178.435 177.584 -0.066 0.000 1.109 388 A CA 0.493 52.483 52.037 -0.078 0.000 0.800 388 A CB -0.355 18.616 19.000 -0.047 0.000 1.045 388 A HN 1.177 nan 8.150 nan 0.000 0.489 389 G N 1.402 110.163 108.800 -0.065 0.000 2.757 389 G HA2 0.088 4.048 3.960 -0.000 0.000 0.686 389 G HA3 0.088 4.048 3.960 -0.000 0.000 0.686 389 G C -0.645 174.157 174.900 -0.164 0.000 1.452 389 G CA 0.057 45.105 45.100 -0.086 0.000 0.922 389 G HN 0.981 nan 8.290 nan 0.000 0.588 390 E N -0.664 119.379 120.200 -0.262 0.000 2.303 390 E HA 0.826 5.176 4.350 -0.000 0.000 0.254 390 E C 0.377 176.706 176.600 -0.453 0.000 0.979 390 E CA -0.132 55.962 56.400 -0.510 0.000 0.843 390 E CB 1.853 30.923 29.700 -1.050 0.000 1.245 390 E HN 0.917 nan 8.360 nan 0.000 0.413 391 S N 0.600 115.973 115.700 -0.546 0.000 2.630 391 S HA 0.271 4.741 4.470 -0.000 0.000 0.173 391 S C -1.395 173.115 174.600 -0.150 0.000 1.048 391 S CA -0.553 57.491 58.200 -0.260 0.000 1.172 391 S CB -0.577 62.545 63.200 -0.130 0.000 1.638 391 S HN 0.318 nan 8.310 nan 0.000 0.429 392 F N 3.908 123.893 119.950 0.058 0.000 2.590 392 F HA 0.275 4.802 4.527 -0.000 0.000 0.389 392 F C -1.120 174.722 175.800 0.070 0.000 1.049 392 F CA -1.689 56.377 58.000 0.110 0.000 1.199 392 F CB -0.175 38.911 39.000 0.144 0.000 1.058 392 F HN 0.275 nan 8.300 nan 0.000 0.556 393 P HA 0.155 nan 4.420 nan 0.000 0.274 393 P C -2.598 174.630 177.300 -0.119 0.000 1.231 393 P CA -1.334 61.732 63.100 -0.058 0.000 0.790 393 P CB 0.345 32.004 31.700 -0.068 0.000 0.951 394 P HA 0.142 nan 4.420 nan 0.000 0.269 394 P C -0.862 176.345 177.300 -0.154 0.000 1.217 394 P CA 0.372 63.394 63.100 -0.129 0.000 0.783 394 P CB 0.342 31.919 31.700 -0.206 0.000 0.898 395 F N 0.224 120.133 119.950 -0.068 0.000 2.520 395 F HA 0.267 4.794 4.527 -0.000 0.000 0.322 395 F C 0.470 176.249 175.800 -0.035 0.000 1.103 395 F CA -0.241 57.733 58.000 -0.044 0.000 0.926 395 F CB 1.814 40.788 39.000 -0.043 0.000 1.154 395 F HN 0.094 nan 8.300 nan 0.000 0.453 396 D N 3.680 124.147 120.400 0.111 0.000 2.432 396 D HA 0.235 4.875 4.640 -0.000 0.000 0.265 396 D C -1.162 175.185 176.300 0.080 0.000 1.160 396 D CA -0.112 53.930 54.000 0.071 0.000 0.911 396 D CB 0.870 41.685 40.800 0.025 0.000 1.052 396 D HN 0.490 nan 8.370 nan 0.000 0.508 397 D N 0.928 121.382 120.400 0.090 0.000 2.813 397 D HA -0.093 4.547 4.640 -0.000 0.000 0.241 397 D C 1.255 177.609 176.300 0.089 0.000 1.071 397 D CA 1.103 55.142 54.000 0.065 0.000 0.747 397 D CB -1.312 39.512 40.800 0.040 0.000 1.077 397 D HN 0.702 nan 8.370 nan 0.000 0.436 398 G N -1.346 107.534 108.800 0.132 0.000 2.212 398 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.266 398 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.266 398 G C 0.309 175.414 174.900 0.343 0.000 0.978 398 G CA 0.668 45.848 45.100 0.134 0.000 0.632 398 G HN 0.533 nan 8.290 nan 0.000 0.537 399 L N 0.508 121.931 121.223 0.333 0.000 2.333 399 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 399 L C -2.275 174.506 176.870 -0.149 0.000 1.010 399 L CA -2.497 52.449 54.840 0.177 0.000 0.818 399 L CB 2.182 44.267 42.059 0.044 0.000 1.306 399 L HN -0.175 nan 8.230 nan 0.000 0.430 400 P HA 0.110 nan 4.420 nan 0.000 0.271 400 P C -0.987 176.107 177.300 -0.343 0.000 1.218 400 P CA -0.344 62.240 63.100 -0.860 0.000 0.780 400 P CB 0.528 31.875 31.700 -0.588 0.000 0.901 401 R N 2.473 122.811 120.500 -0.271 0.000 2.340 401 R HA 0.354 4.694 4.340 -0.000 0.000 0.300 401 R C -0.438 175.932 176.300 0.116 0.000 1.069 401 R CA -0.465 55.608 56.100 -0.044 0.000 0.984 401 R CB 0.164 30.446 30.300 -0.031 0.000 1.003 401 R HN 0.358 nan 8.270 nan 0.000 0.459 402 V N 1.131 121.072 119.914 0.045 0.000 2.881 402 V HA 0.762 4.882 4.120 -0.000 0.000 0.316 402 V C -0.070 175.996 176.094 -0.048 0.000 1.070 402 V CA -1.182 61.111 62.300 -0.012 0.000 0.976 402 V CB 1.628 33.425 31.823 -0.043 0.000 1.038 402 V HN 0.875 nan 8.190 nan 0.000 0.446 403 A N 2.661 125.404 122.820 -0.130 0.000 2.409 403 A HA 0.539 4.859 4.320 -0.000 0.000 0.267 403 A C 0.272 177.804 177.584 -0.086 0.000 1.127 403 A CA -0.330 51.628 52.037 -0.130 0.000 0.795 403 A CB 0.003 18.888 19.000 -0.192 0.000 1.061 403 A HN 0.744 nan 8.150 nan 0.000 0.502 404 K N 3.959 124.328 120.400 -0.051 0.000 2.473 404 K HA 0.382 4.702 4.320 -0.000 0.000 0.246 404 K C -1.004 175.585 176.600 -0.019 0.000 1.011 404 K CA 0.046 56.315 56.287 -0.031 0.000 0.984 404 K CB 0.940 33.432 32.500 -0.014 0.000 1.250 404 K HN 0.676 nan 8.250 nan 0.000 0.454 405 L N 2.140 123.351 121.223 -0.019 0.000 2.360 405 L HA 0.336 4.676 4.340 -0.000 0.000 0.271 405 L C 1.581 178.473 176.870 0.036 0.000 1.057 405 L CA -0.581 54.269 54.840 0.016 0.000 0.803 405 L CB 1.115 43.193 42.059 0.033 0.000 1.207 405 L HN 0.384 nan 8.230 nan 0.000 0.445 406 K N 0.271 120.701 120.400 0.050 0.000 2.148 406 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 406 K C 0.155 176.794 176.600 0.064 0.000 1.050 406 K CA 0.484 56.800 56.287 0.049 0.000 0.942 406 K CB -0.082 32.447 32.500 0.048 0.000 0.724 406 K HN 0.552 nan 8.250 nan 0.000 0.446 407 N N 2.242 121.000 118.700 0.098 0.000 2.705 407 N HA -0.197 4.543 4.740 -0.000 0.000 0.255 407 N C -1.001 174.559 175.510 0.083 0.000 1.008 407 N CA 0.799 53.922 53.050 0.121 0.000 0.742 407 N CB -1.034 37.525 38.487 0.119 0.000 0.906 407 N HN 0.414 nan 8.380 nan 0.000 0.541 408 Q N 0.169 120.013 119.800 0.074 0.000 2.288 408 Q HA 0.247 4.587 4.340 -0.000 0.000 0.258 408 Q C 0.069 176.099 176.000 0.050 0.000 0.957 408 Q CA -0.597 55.239 55.803 0.056 0.000 0.919 408 Q CB 0.796 29.566 28.738 0.054 0.000 1.185 408 Q HN 0.173 nan 8.270 nan 0.000 0.408 409 L N 3.142 124.383 121.223 0.029 0.000 2.426 409 L HA 0.148 4.488 4.340 -0.000 0.000 0.271 409 L C -0.137 176.730 176.870 -0.005 0.000 1.169 409 L CA 0.319 55.161 54.840 0.003 0.000 0.836 409 L CB 1.088 43.142 42.059 -0.008 0.000 1.112 409 L HN 0.376 nan 8.230 nan 0.000 0.465 410 V N 2.487 122.368 119.914 -0.054 0.000 2.834 410 V HA 0.133 4.253 4.120 -0.000 0.000 0.301 410 V C 0.485 176.562 176.094 -0.028 0.000 1.066 410 V CA -0.790 61.478 62.300 -0.053 0.000 1.052 410 V CB 1.316 33.008 31.823 -0.218 0.000 1.021 410 V HN 0.800 nan 8.190 nan 0.000 0.480 411 E N 3.712 123.921 120.200 0.015 0.000 2.324 411 E HA 0.109 4.459 4.350 -0.000 0.000 0.271 411 E C -0.248 176.373 176.600 0.035 0.000 1.028 411 E CA -0.472 55.938 56.400 0.015 0.000 0.890 411 E CB 0.476 30.187 29.700 0.018 0.000 1.004 411 E HN 0.508 nan 8.360 nan 0.000 0.431 412 K N 3.843 124.248 120.400 0.009 0.000 2.485 412 K HA -0.026 4.294 4.320 -0.000 0.000 0.277 412 K C 0.447 177.041 176.600 -0.009 0.000 0.990 412 K CA 0.508 56.804 56.287 0.015 0.000 0.994 412 K CB 0.637 33.120 32.500 -0.028 0.000 0.906 412 K HN 0.509 nan 8.250 nan 0.000 0.488 413 K N 1.204 121.580 120.400 -0.039 0.000 2.412 413 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 413 K C 0.279 176.813 176.600 -0.110 0.000 1.102 413 K CA -0.209 56.010 56.287 -0.113 0.000 1.027 413 K CB 0.325 32.675 32.500 -0.249 0.000 0.931 413 K HN 0.218 nan 8.250 nan 0.000 0.557 414 L N 0.597 121.764 121.223 -0.093 0.000 2.891 414 L HA 0.296 4.636 4.340 -0.000 0.000 0.216 414 L C 0.334 177.158 176.870 -0.078 0.000 1.209 414 L CA -0.227 54.556 54.840 -0.094 0.000 0.957 414 L CB 0.360 42.356 42.059 -0.105 0.000 1.876 414 L HN -0.088 nan 8.230 nan 0.000 0.532 415 R N 0.342 120.796 120.500 -0.077 0.000 2.868 415 R HA 0.277 4.617 4.340 -0.000 0.000 0.289 415 R C -0.399 175.853 176.300 -0.080 0.000 1.443 415 R CA 0.246 56.307 56.100 -0.065 0.000 1.651 415 R CB 0.227 30.498 30.300 -0.047 0.000 1.242 415 R HN 0.911 nan 8.270 nan 0.000 0.621 416 T N -0.025 114.463 114.554 -0.110 0.000 0.541 416 T HA -0.320 4.030 4.350 -0.000 0.000 0.774 416 T C -0.298 174.297 174.700 -0.176 0.000 0.992 416 T CA 1.091 63.089 62.100 -0.170 0.000 4.077 416 T CB -0.046 68.707 68.868 -0.191 0.000 2.303 416 T HN 0.699 nan 8.240 nan 0.000 0.398 417 E N 0.229 120.264 120.200 -0.276 0.000 3.538 417 E HA 0.517 4.867 4.350 -0.000 0.000 0.363 417 E C -1.675 174.758 176.600 -0.278 0.000 1.052 417 E CA -0.791 55.494 56.400 -0.192 0.000 0.848 417 E CB -0.407 29.208 29.700 -0.143 0.000 1.255 417 E HN 0.655 nan 8.360 nan 0.000 0.483 418 F N 2.676 122.596 119.950 -0.049 0.000 2.377 418 F HA 0.463 4.990 4.527 0.000 0.000 0.328 418 F C 1.252 177.031 175.800 -0.034 0.000 1.094 418 F CA -0.110 57.865 58.000 -0.042 0.000 1.093 418 F CB 1.242 40.228 39.000 -0.024 0.000 1.214 418 F HN 0.607 nan 8.300 nan 0.000 0.518 419 E N 1.980 122.286 120.200 0.176 0.000 2.405 419 E HA 0.563 4.913 4.350 -0.000 0.000 0.249 419 E C -1.016 175.697 176.600 0.188 0.000 1.028 419 E CA -0.700 55.781 56.400 0.135 0.000 0.897 419 E CB 1.272 30.980 29.700 0.015 0.000 1.262 419 E HN 0.491 nan 8.360 nan 0.000 0.442 420 L N 0.000 121.371 121.223 0.247 0.000 2.949 420 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 420 L CA 0.000 54.948 54.840 0.181 0.000 0.813 420 L CB 0.000 42.133 42.059 0.123 0.000 0.961 420 L HN 0.000 nan 8.230 nan 0.000 0.502