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 2g0t_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXDLWKLYQP GTPAAIVAWG QLGTAHAKTT YGLLRHSRLF KPVCVVAEHE DATA SEQUENCE GKXASDFVKP VRYDVPVVSS VEKAKEXGAE VLIIGVSNPG GYLEEQIATL DATA SEQUENCE VKKALSLGXD VISGLHFXXS QQTEFLKIAH ENGTRIIDIR IPPLELDVLR DATA SEQUENCE GGIYRKKIKV VGVFGTDCVV GKRTTAVQLW ERALEKGIKA GFLATGQTGI DATA SEQUENCE LIGADAGYVI DAVPADFVSG VVEKAVLKLE KTGKEIVFVE GQGALRHPAY DATA SEQUENCE GQVTLGLLYG SNPDVVFLVH DPSRDHFESF PEIPKKPDFE EERRLIETLS DATA SEQUENCE NAKVIGGVSL NGGFETDLPV YDPFNTDDLD EXLERAXVW 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.361 175.328 0.056 0.000 0.993 0 H CA 0.000 56.113 56.048 0.108 0.000 1.023 0 H CB 0.000 29.824 29.762 0.104 0.000 1.292 3 L N 1.940 123.228 121.223 0.108 0.000 2.079 3 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 3 L C 1.744 178.612 176.870 -0.003 0.000 1.081 3 L CA 1.246 56.147 54.840 0.101 0.000 0.752 3 L CB -0.198 41.890 42.059 0.049 0.000 0.896 3 L HN 0.495 nan 8.230 nan 0.000 0.433 4 W N 0.373 121.697 121.300 0.039 0.000 2.425 4 W HA -0.120 4.540 4.660 -0.000 0.000 0.277 4 W C 2.401 178.908 176.519 -0.020 0.000 1.231 4 W CA 0.628 57.976 57.345 0.005 0.000 1.248 4 W CB -0.103 29.360 29.460 0.006 0.000 1.117 4 W HN -0.011 nan 8.180 nan 0.000 0.568 5 K N -0.108 120.390 120.400 0.163 0.000 2.418 5 K HA 0.062 4.382 4.320 -0.000 0.000 0.195 5 K C 1.461 178.026 176.600 -0.058 0.000 1.035 5 K CA 0.558 56.876 56.287 0.052 0.000 1.003 5 K CB -0.063 32.453 32.500 0.027 0.000 0.793 5 K HN 0.270 nan 8.250 nan 0.000 0.494 6 L N -0.853 120.281 121.223 -0.149 0.000 2.537 6 L HA 0.156 4.496 4.340 -0.000 0.000 0.224 6 L C -0.150 176.284 176.870 -0.727 0.000 1.065 6 L CA 0.034 54.600 54.840 -0.457 0.000 0.860 6 L CB 0.363 42.052 42.059 -0.617 0.000 1.086 6 L HN -0.006 nan 8.230 nan 0.000 0.482 7 Y N -0.569 119.689 120.300 -0.071 0.000 2.425 7 Y HA 0.486 5.036 4.550 -0.000 0.000 0.344 7 Y C 0.003 175.814 175.900 -0.148 0.000 0.969 7 Y CA -1.292 56.737 58.100 -0.118 0.000 1.052 7 Y CB 1.340 39.679 38.460 -0.203 0.000 1.215 7 Y HN -0.162 nan 8.280 nan 0.000 0.451 8 Q N 4.202 124.041 119.800 0.065 0.000 2.352 8 Q HA 0.315 4.655 4.340 -0.000 0.000 0.260 8 Q C -2.573 173.413 176.000 -0.024 0.000 0.976 8 Q CA -1.944 53.882 55.803 0.038 0.000 0.881 8 Q CB 0.704 29.468 28.738 0.044 0.000 1.235 8 Q HN 0.260 nan 8.270 nan 0.000 0.419 9 P HA 0.076 nan 4.420 nan 0.000 0.266 9 P C -0.135 177.139 177.300 -0.042 0.000 1.195 9 P CA 1.036 64.120 63.100 -0.027 0.000 0.768 9 P CB 0.571 32.356 31.700 0.142 0.000 0.838 10 G N 1.396 110.138 108.800 -0.096 0.000 2.160 10 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 10 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 10 G C 0.184 175.060 174.900 -0.039 0.000 1.022 10 G CA -0.141 44.926 45.100 -0.055 0.000 0.741 10 G HN 0.578 nan 8.290 nan 0.000 0.508 11 T N 3.453 117.971 114.554 -0.060 0.000 2.817 11 T HA 0.424 4.774 4.350 -0.000 0.000 0.295 11 T C -1.575 173.168 174.700 0.072 0.000 0.958 11 T CA -0.127 61.992 62.100 0.031 0.000 1.157 11 T CB 1.416 70.330 68.868 0.076 0.000 0.898 11 T HN 0.287 nan 8.240 nan 0.000 0.536 12 P HA 0.343 nan 4.420 nan 0.000 0.267 12 P C -1.239 176.051 177.300 -0.017 0.000 1.205 12 P CA -0.380 62.722 63.100 0.004 0.000 0.765 12 P CB 0.608 32.305 31.700 -0.005 0.000 0.828 13 A N 2.925 125.710 122.820 -0.059 0.000 2.414 13 A HA 0.724 5.044 4.320 -0.000 0.000 0.306 13 A C -0.685 176.821 177.584 -0.131 0.000 1.054 13 A CA -0.791 51.154 52.037 -0.153 0.000 0.724 13 A CB 1.648 20.483 19.000 -0.276 0.000 1.267 13 A HN 0.530 nan 8.150 nan 0.000 0.418 14 A N 2.031 124.768 122.820 -0.139 0.000 2.292 14 A HA 0.708 5.028 4.320 -0.000 0.000 0.319 14 A C -0.481 177.033 177.584 -0.117 0.000 1.206 14 A CA -0.349 51.631 52.037 -0.095 0.000 0.835 14 A CB 0.051 19.007 19.000 -0.072 0.000 1.164 14 A HN 0.720 nan 8.150 nan 0.000 0.505 15 I N 3.021 123.541 120.570 -0.083 0.000 2.339 15 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 15 I C -0.498 175.590 176.117 -0.047 0.000 0.994 15 I CA -0.812 60.436 61.300 -0.086 0.000 1.191 15 I CB 1.801 39.759 38.000 -0.070 0.000 1.343 15 I HN 0.279 nan 8.210 nan 0.000 0.458 16 V N 6.112 125.999 119.914 -0.045 0.000 2.408 16 V HA 0.295 4.415 4.120 -0.000 0.000 0.267 16 V C 0.908 177.007 176.094 0.008 0.000 1.047 16 V CA 0.010 62.317 62.300 0.011 0.000 0.937 16 V CB 1.021 32.849 31.823 0.008 0.000 0.999 16 V HN 0.950 nan 8.190 nan 0.000 0.472 17 A N 5.247 128.083 122.820 0.026 0.000 2.571 17 A HA 0.196 4.516 4.320 -0.000 0.000 0.274 17 A C 0.413 178.015 177.584 0.030 0.000 1.196 17 A CA -0.491 51.532 52.037 -0.024 0.000 0.957 17 A CB 0.102 19.037 19.000 -0.109 0.000 1.150 17 A HN 0.829 nan 8.150 nan 0.000 0.539 18 W N 1.017 122.268 121.300 -0.082 0.000 2.493 18 W HA 0.156 4.816 4.660 -0.000 0.000 0.337 18 W C 1.096 177.583 176.519 -0.053 0.000 1.234 18 W CA 2.591 59.892 57.345 -0.074 0.000 1.286 18 W CB -0.164 29.254 29.460 -0.070 0.000 1.188 18 W HN 0.882 nan 8.180 nan 0.000 0.564 19 G N 3.894 112.630 108.800 -0.108 0.000 2.189 19 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.267 19 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.267 19 G C 0.724 175.621 174.900 -0.004 0.000 0.975 19 G CA 0.841 45.931 45.100 -0.017 0.000 0.644 19 G HN 0.618 nan 8.290 nan 0.000 0.537 20 Q N -1.325 118.467 119.800 -0.012 0.000 2.113 20 Q HA 0.372 4.712 4.340 -0.000 0.000 0.225 20 Q C 0.448 176.446 176.000 -0.004 0.000 0.786 20 Q CA -0.539 55.260 55.803 -0.006 0.000 0.989 20 Q CB 0.976 29.727 28.738 0.022 0.000 1.174 20 Q HN 0.415 nan 8.270 nan 0.000 0.470 21 L N 1.064 122.250 121.223 -0.062 0.000 2.462 21 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 21 L C 0.983 177.874 176.870 0.035 0.000 1.166 21 L CA 1.882 56.655 54.840 -0.112 0.000 0.880 21 L CB 0.277 42.083 42.059 -0.422 0.000 1.142 21 L HN 0.395 nan 8.230 nan 0.000 0.473 22 G N 1.812 110.770 108.800 0.263 0.000 2.141 22 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.231 22 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.231 22 G C 0.231 175.267 174.900 0.227 0.000 0.984 22 G CA 0.297 45.575 45.100 0.296 0.000 0.660 22 G HN 1.053 nan 8.290 nan 0.000 0.525 23 T N -3.683 111.030 114.554 0.265 0.000 2.910 23 T HA 0.827 5.177 4.350 -0.000 0.000 0.287 23 T C 1.470 176.379 174.700 0.349 0.000 1.050 23 T CA 0.384 62.614 62.100 0.218 0.000 1.011 23 T CB 1.708 70.634 68.868 0.096 0.000 1.195 23 T HN 1.354 nan 8.240 nan 0.000 0.540 24 A N -0.100 122.922 122.820 0.336 0.000 2.015 24 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 24 A C 1.903 179.685 177.584 0.330 0.000 1.163 24 A CA 1.442 53.681 52.037 0.335 0.000 0.646 24 A CB -1.336 17.811 19.000 0.245 0.000 0.806 24 A HN 0.954 nan 8.150 nan 0.000 0.448 25 H N -0.254 118.885 119.070 0.115 0.000 2.491 25 H HA 0.167 4.723 4.556 -0.000 0.000 0.290 25 H C 1.727 177.048 175.328 -0.012 0.000 1.050 25 H CA 0.721 56.802 56.048 0.054 0.000 1.309 25 H CB -0.189 29.599 29.762 0.043 0.000 1.392 25 H HN 0.466 nan 8.280 nan 0.000 0.554 26 A N 1.557 124.396 122.820 0.031 0.000 2.579 26 A HA 0.060 4.380 4.320 -0.000 0.000 0.273 26 A C 1.921 179.160 177.584 -0.575 0.000 1.363 26 A CA -0.167 51.688 52.037 -0.304 0.000 0.953 26 A CB -0.492 18.237 19.000 -0.452 0.000 1.034 26 A HN 0.578 nan 8.150 nan 0.000 0.536 27 K N -0.958 119.365 120.400 -0.128 0.000 2.074 27 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 27 K C 1.468 178.070 176.600 0.004 0.000 1.048 27 K CA 2.214 58.544 56.287 0.071 0.000 0.926 27 K CB -0.962 31.615 32.500 0.129 0.000 0.713 27 K HN 0.171 nan 8.250 nan 0.000 0.444 28 T N 0.999 115.526 114.554 -0.045 0.000 2.720 28 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 28 T C 1.898 176.574 174.700 -0.041 0.000 1.037 28 T CA 2.032 64.125 62.100 -0.012 0.000 1.144 28 T CB -0.550 68.306 68.868 -0.019 0.000 0.864 28 T HN 0.442 nan 8.240 nan 0.000 0.444 29 T N 1.194 115.645 114.554 -0.171 0.000 2.720 29 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 29 T C 1.664 176.344 174.700 -0.032 0.000 1.037 29 T CA 1.266 63.270 62.100 -0.160 0.000 1.144 29 T CB -0.469 68.226 68.868 -0.288 0.000 0.864 29 T HN 0.439 nan 8.240 nan 0.000 0.444 30 Y N 1.467 121.817 120.300 0.083 0.000 2.200 30 Y HA 0.098 4.648 4.550 -0.000 0.000 0.290 30 Y C 2.822 178.801 175.900 0.132 0.000 1.137 30 Y CA 0.178 58.336 58.100 0.096 0.000 1.163 30 Y CB -1.428 37.088 38.460 0.093 0.000 0.988 30 Y HN 0.243 nan 8.280 nan 0.000 0.518 31 G N 0.251 109.221 108.800 0.283 0.000 2.446 31 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 31 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 31 G C 1.749 176.820 174.900 0.285 0.000 1.168 31 G CA 1.202 46.481 45.100 0.298 0.000 0.771 31 G HN 0.367 nan 8.290 nan 0.000 0.551 32 L N -0.027 121.319 121.223 0.205 0.000 2.017 32 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 32 L C 2.831 179.834 176.870 0.222 0.000 1.073 32 L CA 0.629 55.579 54.840 0.184 0.000 0.745 32 L CB -0.366 41.748 42.059 0.091 0.000 0.894 32 L HN 0.165 nan 8.230 nan 0.000 0.432 33 L N -0.806 120.546 121.223 0.215 0.000 2.275 33 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 33 L C 2.521 179.526 176.870 0.226 0.000 1.119 33 L CA 0.988 55.985 54.840 0.262 0.000 0.790 33 L CB -0.384 41.800 42.059 0.209 0.000 0.919 33 L HN 0.259 nan 8.230 nan 0.000 0.443 34 R N -1.756 118.814 120.500 0.117 0.000 2.175 34 R HA 0.097 4.437 4.340 -0.000 0.000 0.202 34 R C 0.994 177.052 176.300 -0.403 0.000 1.018 34 R CA 0.448 56.441 56.100 -0.177 0.000 1.029 34 R CB 0.378 30.541 30.300 -0.228 0.000 0.959 34 R HN 0.370 nan 8.270 nan 0.000 0.480 35 H N -1.513 117.696 119.070 0.232 0.000 3.367 35 H HA 0.149 4.705 4.556 -0.000 0.000 0.257 35 H C -0.241 175.255 175.328 0.279 0.000 1.201 35 H CA -0.241 55.943 56.048 0.227 0.000 1.102 35 H CB 0.802 30.678 29.762 0.190 0.000 1.656 35 H HN -0.056 nan 8.280 nan 0.000 0.662 36 S N 1.493 117.422 115.700 0.381 0.000 2.575 36 S HA -0.003 4.467 4.470 -0.000 0.000 0.295 36 S C 1.490 176.233 174.600 0.237 0.000 1.267 36 S CA 0.092 58.451 58.200 0.264 0.000 1.074 36 S CB 0.818 64.078 63.200 0.100 0.000 0.829 36 S HN 0.587 nan 8.310 nan 0.000 0.497 37 R N 3.180 123.823 120.500 0.238 0.000 2.257 37 R HA 0.205 4.545 4.340 -0.000 0.000 0.195 37 R C 1.719 178.080 176.300 0.102 0.000 0.921 37 R CA 0.162 56.385 56.100 0.205 0.000 1.069 37 R CB -0.246 30.230 30.300 0.292 0.000 1.115 37 R HN 0.628 nan 8.270 nan 0.000 0.571 38 L N -0.046 121.113 121.223 -0.107 0.000 2.121 38 L HA 0.372 4.712 4.340 -0.000 0.000 0.200 38 L C -0.307 176.211 176.870 -0.586 0.000 1.077 38 L CA 1.322 55.788 54.840 -0.622 0.000 0.766 38 L CB -0.223 41.080 42.059 -1.261 0.000 0.931 38 L HN -0.092 nan 8.230 nan 0.000 0.452 39 F N 1.109 120.926 119.950 -0.221 0.000 2.384 39 F HA 0.323 4.850 4.527 -0.000 0.000 0.338 39 F C 0.648 176.307 175.800 -0.235 0.000 1.103 39 F CA -0.380 57.486 58.000 -0.223 0.000 1.157 39 F CB 0.343 39.199 39.000 -0.240 0.000 1.167 39 F HN -0.078 nan 8.300 nan 0.000 0.529 40 K N 4.785 125.154 120.400 -0.052 0.000 2.268 40 K HA 0.391 4.711 4.320 -0.000 0.000 0.276 40 K C -2.815 173.670 176.600 -0.192 0.000 1.080 40 K CA -1.911 54.254 56.287 -0.204 0.000 0.910 40 K CB 0.786 33.216 32.500 -0.116 0.000 1.163 40 K HN 0.186 nan 8.250 nan 0.000 0.465 41 P HA -0.036 nan 4.420 nan 0.000 0.271 41 P C -0.043 177.202 177.300 -0.092 0.000 1.226 41 P CA -0.298 62.700 63.100 -0.169 0.000 0.765 41 P CB 1.336 32.947 31.700 -0.150 0.000 0.835 42 V N 2.823 122.707 119.914 -0.051 0.000 2.922 42 V HA 0.068 4.188 4.120 -0.000 0.000 0.242 42 V C 0.922 177.017 176.094 0.003 0.000 1.094 42 V CA 1.178 63.468 62.300 -0.017 0.000 1.106 42 V CB 0.225 32.035 31.823 -0.021 0.000 0.799 42 V HN 0.841 nan 8.190 nan 0.000 0.474 43 C N -2.640 116.658 119.300 -0.003 0.000 3.259 43 C HA 0.760 5.220 4.460 -0.000 0.000 0.344 43 C C -1.014 173.979 174.990 0.005 0.000 1.401 43 C CA -0.934 58.092 59.018 0.013 0.000 1.219 43 C CB 1.121 28.869 27.740 0.014 0.000 1.521 43 C HN -0.090 nan 8.230 nan 0.000 0.455 44 V N 1.467 121.391 119.914 0.016 0.000 2.495 44 V HA 0.602 4.722 4.120 -0.000 0.000 0.298 44 V C -0.241 175.865 176.094 0.020 0.000 1.031 44 V CA -0.369 61.934 62.300 0.005 0.000 0.871 44 V CB 1.695 33.517 31.823 -0.002 0.000 0.988 44 V HN 0.818 nan 8.190 nan 0.000 0.432 45 V N 4.685 124.624 119.914 0.042 0.000 2.334 45 V HA 0.830 4.950 4.120 -0.000 0.000 0.267 45 V C 0.374 176.577 176.094 0.182 0.000 1.040 45 V CA 0.116 62.492 62.300 0.128 0.000 0.866 45 V CB 0.691 32.596 31.823 0.137 0.000 1.019 45 V HN 1.066 nan 8.190 nan 0.000 0.468 46 A N 3.964 126.808 122.820 0.041 0.000 2.609 46 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 46 A C 0.474 177.573 177.584 -0.808 0.000 1.096 46 A CA -0.588 51.247 52.037 -0.337 0.000 0.684 46 A CB 1.270 20.105 19.000 -0.274 0.000 1.282 46 A HN 0.673 nan 8.150 nan 0.000 0.412 47 E N 0.717 119.992 120.200 -1.541 0.000 2.381 47 E HA -0.078 4.271 4.350 -0.000 0.000 0.198 47 E C -0.755 175.311 176.600 -0.891 0.000 1.204 47 E CA 0.713 56.306 56.400 -1.345 0.000 0.998 47 E CB -0.923 27.954 29.700 -1.373 0.000 1.080 47 E HN 0.614 nan 8.360 nan 0.000 0.481 48 H N 0.335 119.221 119.070 -0.307 0.000 2.423 48 H HA 0.258 4.814 4.556 -0.000 0.000 0.237 48 H C -0.801 174.513 175.328 -0.024 0.000 1.391 48 H CA -0.824 55.163 56.048 -0.100 0.000 1.453 48 H CB 0.504 30.263 29.762 -0.005 0.000 1.484 48 H HN 0.036 nan 8.280 nan 0.000 0.505 49 E N 1.045 121.272 120.200 0.045 0.000 2.529 49 E HA 0.171 4.521 4.350 -0.000 0.000 0.259 49 E C 1.342 177.990 176.600 0.079 0.000 0.966 49 E CA 1.413 57.845 56.400 0.052 0.000 0.937 49 E CB 0.148 29.867 29.700 0.032 0.000 0.923 49 E HN 0.800 nan 8.360 nan 0.000 0.468 50 G N 3.656 112.499 108.800 0.072 0.000 2.205 50 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.261 50 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.261 50 G C 0.266 175.211 174.900 0.076 0.000 0.980 50 G CA 0.536 45.675 45.100 0.065 0.000 0.632 50 G HN 0.476 nan 8.290 nan 0.000 0.533 54 S N 1.171 116.936 115.700 0.108 0.000 2.440 54 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 54 S C 0.965 175.554 174.600 -0.018 0.000 1.010 54 S CA 1.723 59.945 58.200 0.038 0.000 0.972 54 S CB -0.553 62.650 63.200 0.004 0.000 0.774 54 S HN 0.449 nan 8.310 nan 0.000 0.501 55 D N 0.395 120.762 120.400 -0.054 0.000 2.348 55 D HA 0.117 4.756 4.640 -0.000 0.000 0.216 55 D C 0.802 176.770 176.300 -0.553 0.000 0.970 55 D CA 0.695 54.513 54.000 -0.304 0.000 0.889 55 D CB -0.220 40.314 40.800 -0.443 0.000 0.912 55 D HN 0.575 nan 8.370 nan 0.000 0.524 56 F N -0.768 119.146 119.950 -0.059 0.000 2.711 56 F HA 0.220 4.747 4.527 -0.000 0.000 0.296 56 F C 0.564 176.336 175.800 -0.047 0.000 1.096 56 F CA -0.220 57.747 58.000 -0.055 0.000 1.280 56 F CB 1.082 40.060 39.000 -0.036 0.000 1.060 56 F HN -0.287 nan 8.300 nan 0.000 0.608 57 V N 0.771 120.758 119.914 0.123 0.000 2.851 57 V HA 0.572 4.692 4.120 -0.000 0.000 0.307 57 V C -1.481 174.586 176.094 -0.045 0.000 1.129 57 V CA -0.510 61.764 62.300 -0.043 0.000 0.932 57 V CB 2.096 33.832 31.823 -0.145 0.000 1.024 57 V HN 0.098 nan 8.190 nan 0.000 0.426 58 K N 6.032 126.373 120.400 -0.100 0.000 2.543 58 K HA 0.724 5.044 4.320 -0.000 0.000 0.255 58 K C -2.827 173.703 176.600 -0.116 0.000 0.934 58 K CA -1.212 55.022 56.287 -0.088 0.000 0.810 58 K CB 2.442 34.894 32.500 -0.080 0.000 1.315 58 K HN 0.688 nan 8.250 nan 0.000 0.433 59 P HA 0.407 nan 4.420 nan 0.000 0.281 59 P C -1.174 176.074 177.300 -0.087 0.000 1.264 59 P CA -0.684 62.355 63.100 -0.102 0.000 0.824 59 P CB 1.269 32.896 31.700 -0.122 0.000 1.092 60 V N -1.527 118.344 119.914 -0.073 0.000 2.925 60 V HA 0.532 4.652 4.120 -0.000 0.000 0.311 60 V C 1.105 177.131 176.094 -0.114 0.000 1.104 60 V CA -0.886 61.380 62.300 -0.058 0.000 0.954 60 V CB 2.224 34.054 31.823 0.013 0.000 1.022 60 V HN 0.658 nan 8.190 nan 0.000 0.427 61 R N 1.489 121.880 120.500 -0.182 0.000 2.090 61 R HA 0.212 4.552 4.340 -0.000 0.000 0.219 61 R C -0.270 175.739 176.300 -0.486 0.000 1.100 61 R CA 0.681 56.556 56.100 -0.374 0.000 0.991 61 R CB 0.135 30.114 30.300 -0.535 0.000 0.893 61 R HN 0.763 nan 8.270 nan 0.000 0.443 62 Y N 1.404 121.699 120.300 -0.008 0.000 2.721 62 Y HA 0.242 4.792 4.550 -0.000 0.000 0.328 62 Y C -0.876 175.035 175.900 0.019 0.000 1.003 62 Y CA -1.394 56.711 58.100 0.009 0.000 1.275 62 Y CB 0.883 39.355 38.460 0.021 0.000 1.097 62 Y HN -0.035 nan 8.280 nan 0.000 0.514 63 D N 3.217 123.682 120.400 0.108 0.000 2.312 63 D HA 0.394 5.034 4.640 -0.000 0.000 0.252 63 D C -0.597 175.765 176.300 0.102 0.000 1.150 63 D CA 0.145 54.197 54.000 0.086 0.000 0.870 63 D CB 0.969 41.794 40.800 0.041 0.000 1.153 63 D HN 0.315 nan 8.370 nan 0.000 0.457 64 V N 1.290 121.263 119.914 0.099 0.000 3.130 64 V HA 0.756 4.876 4.120 -0.000 0.000 0.310 64 V C -2.748 173.390 176.094 0.074 0.000 1.158 64 V CA -2.175 60.174 62.300 0.082 0.000 1.029 64 V CB 1.531 33.400 31.823 0.077 0.000 1.057 64 V HN 0.338 nan 8.190 nan 0.000 0.436 65 P HA 0.412 nan 4.420 nan 0.000 0.274 65 P C -0.854 176.484 177.300 0.062 0.000 1.237 65 P CA -0.280 62.858 63.100 0.062 0.000 0.793 65 P CB 0.821 32.551 31.700 0.049 0.000 0.977 66 V N 2.567 122.526 119.914 0.074 0.000 2.370 66 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 66 V C 0.347 176.473 176.094 0.053 0.000 1.029 66 V CA -0.488 61.846 62.300 0.057 0.000 0.870 66 V CB 1.237 33.101 31.823 0.069 0.000 0.984 66 V HN 0.397 nan 8.190 nan 0.000 0.451 67 V N 2.382 122.323 119.914 0.045 0.000 2.715 67 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 67 V C 0.654 176.794 176.094 0.078 0.000 1.054 67 V CA 0.010 62.343 62.300 0.055 0.000 0.928 67 V CB 1.946 33.800 31.823 0.051 0.000 1.007 67 V HN 0.807 nan 8.190 nan 0.000 0.437 68 S N 0.824 116.581 115.700 0.095 0.000 2.577 68 S HA 0.330 4.800 4.470 -0.000 0.000 0.219 68 S C 0.600 175.394 174.600 0.324 0.000 0.962 68 S CA 0.261 58.575 58.200 0.191 0.000 0.921 68 S CB -0.638 62.617 63.200 0.091 0.000 0.789 68 S HN 1.716 nan 8.310 nan 0.000 0.497 69 S N -0.670 115.136 115.700 0.177 0.000 2.556 69 S HA 0.561 5.031 4.470 -0.000 0.000 0.271 69 S C 0.519 175.145 174.600 0.043 0.000 1.135 69 S CA -0.626 57.631 58.200 0.095 0.000 0.858 69 S CB 1.379 64.613 63.200 0.056 0.000 1.114 69 S HN -0.048 nan 8.310 nan 0.000 0.468 70 V N 1.740 121.648 119.914 -0.009 0.000 2.515 70 V HA -0.100 4.019 4.120 -0.000 0.000 0.250 70 V C 2.366 178.448 176.094 -0.021 0.000 1.058 70 V CA 2.210 64.492 62.300 -0.030 0.000 1.064 70 V CB -1.206 30.575 31.823 -0.070 0.000 0.675 70 V HN 0.899 nan 8.190 nan 0.000 0.461 71 E N 0.420 120.611 120.200 -0.015 0.000 2.058 71 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 71 E C 2.381 178.980 176.600 -0.000 0.000 0.997 71 E CA 1.673 58.067 56.400 -0.010 0.000 0.801 71 E CB -0.473 29.224 29.700 -0.006 0.000 0.746 71 E HN 0.401 nan 8.360 nan 0.000 0.450 72 K N 0.086 120.493 120.400 0.011 0.000 2.097 72 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 72 K C 2.138 178.745 176.600 0.011 0.000 1.049 72 K CA 1.047 57.344 56.287 0.016 0.000 0.933 72 K CB -0.688 31.829 32.500 0.028 0.000 0.717 72 K HN 0.307 nan 8.250 nan 0.000 0.442 73 A N 0.606 123.431 122.820 0.007 0.000 1.933 73 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 73 A C 2.238 179.815 177.584 -0.012 0.000 1.175 73 A CA 2.147 54.183 52.037 -0.003 0.000 0.628 73 A CB -0.544 18.449 19.000 -0.012 0.000 0.814 73 A HN 0.577 nan 8.150 nan 0.000 0.444 74 K N 0.215 120.606 120.400 -0.014 0.000 2.103 74 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 74 K C 0.688 177.284 176.600 -0.007 0.000 1.052 74 K CA 0.651 56.929 56.287 -0.015 0.000 0.945 74 K CB -0.098 32.392 32.500 -0.018 0.000 0.722 74 K HN 0.670 nan 8.250 nan 0.000 0.443 78 A N 0.518 123.328 122.820 -0.016 0.000 2.492 78 A HA 0.613 4.933 4.320 -0.000 0.000 0.254 78 A C 0.885 178.450 177.584 -0.031 0.000 1.091 78 A CA 0.439 52.457 52.037 -0.032 0.000 0.768 78 A CB 0.338 19.311 19.000 -0.045 0.000 1.028 78 A HN 0.357 nan 8.150 nan 0.000 0.498 79 E N 0.990 121.172 120.200 -0.029 0.000 2.389 79 E HA 0.152 4.502 4.350 -0.000 0.000 0.199 79 E C 0.214 176.789 176.600 -0.041 0.000 0.978 79 E CA 0.597 56.989 56.400 -0.013 0.000 0.912 79 E CB 0.631 30.348 29.700 0.029 0.000 0.907 79 E HN 0.698 nan 8.360 nan 0.000 0.494 80 V N -0.895 118.951 119.914 -0.113 0.000 2.962 80 V HA 0.564 4.684 4.120 -0.000 0.000 0.313 80 V C -1.218 174.734 176.094 -0.236 0.000 1.099 80 V CA -1.332 60.847 62.300 -0.202 0.000 0.971 80 V CB 2.162 33.750 31.823 -0.392 0.000 1.028 80 V HN -0.033 nan 8.190 nan 0.000 0.430 81 L N 3.863 124.946 121.223 -0.233 0.000 2.305 81 L HA 0.689 5.029 4.340 -0.000 0.000 0.284 81 L C -0.596 176.118 176.870 -0.261 0.000 1.013 81 L CA -0.185 54.528 54.840 -0.212 0.000 0.819 81 L CB 0.963 42.922 42.059 -0.168 0.000 1.227 81 L HN 0.706 nan 8.230 nan 0.000 0.417 82 I N 5.808 126.214 120.570 -0.273 0.000 2.359 82 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 82 I C -0.358 175.664 176.117 -0.159 0.000 0.987 82 I CA -0.730 60.406 61.300 -0.272 0.000 1.225 82 I CB 1.548 39.341 38.000 -0.346 0.000 1.366 82 I HN 0.372 nan 8.210 nan 0.000 0.466 83 I N 5.742 126.243 120.570 -0.117 0.000 2.347 83 I HA 0.144 4.314 4.170 -0.000 0.000 0.294 83 I C 1.193 177.274 176.117 -0.059 0.000 1.090 83 I CA 0.243 61.504 61.300 -0.064 0.000 1.314 83 I CB 0.397 38.383 38.000 -0.024 0.000 1.423 83 I HN 0.728 nan 8.210 nan 0.000 0.503 84 G N 6.405 115.168 108.800 -0.061 0.000 3.820 84 G HA2 0.422 4.381 3.960 -0.000 0.000 0.293 84 G HA3 0.422 4.381 3.960 -0.000 0.000 0.293 84 G C 0.140 174.994 174.900 -0.077 0.000 1.152 84 G CA -0.060 44.996 45.100 -0.072 0.000 0.921 84 G HN 0.452 nan 8.290 nan 0.000 0.544 85 V N -2.993 116.897 119.914 -0.041 0.000 2.919 85 V HA 0.892 5.012 4.120 -0.000 0.000 0.316 85 V C -0.411 175.677 176.094 -0.010 0.000 1.077 85 V CA -1.189 61.100 62.300 -0.018 0.000 0.977 85 V CB 1.878 33.710 31.823 0.016 0.000 1.039 85 V HN 0.022 nan 8.190 nan 0.000 0.441 86 S N 2.978 118.691 115.700 0.021 0.000 2.532 86 S HA 0.400 4.870 4.470 -0.000 0.000 0.299 86 S C -0.048 174.579 174.600 0.044 0.000 1.105 86 S CA -0.439 57.768 58.200 0.012 0.000 1.018 86 S CB 0.612 63.807 63.200 -0.008 0.000 1.021 86 S HN 1.622 nan 8.310 nan 0.000 0.483 87 N N 3.391 122.098 118.700 0.011 0.000 2.843 87 N HA -0.131 4.609 4.740 -0.000 0.000 0.303 87 N C -2.627 172.929 175.510 0.077 0.000 1.092 87 N CA 0.219 53.281 53.050 0.021 0.000 0.802 87 N CB -1.062 37.435 38.487 0.016 0.000 0.984 87 N HN 0.436 nan 8.380 nan 0.000 0.595 88 P HA 0.406 nan 4.420 nan 0.000 0.283 88 P C 0.650 177.990 177.300 0.067 0.000 1.278 88 P CA -0.376 62.769 63.100 0.074 0.000 0.834 88 P CB 0.746 32.476 31.700 0.049 0.000 1.150 89 G N -0.702 108.151 108.800 0.088 0.000 2.606 89 G HA2 0.304 4.264 3.960 -0.000 0.000 0.252 89 G HA3 0.304 4.264 3.960 -0.000 0.000 0.252 89 G C 1.312 176.271 174.900 0.099 0.000 1.206 89 G CA -0.074 45.084 45.100 0.096 0.000 0.861 89 G HN 0.547 nan 8.290 nan 0.000 0.561 90 G N -0.620 108.241 108.800 0.103 0.000 2.475 90 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 90 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 90 G C 1.420 176.395 174.900 0.125 0.000 1.125 90 G CA 1.392 46.553 45.100 0.102 0.000 0.755 90 G HN 0.599 nan 8.290 nan 0.000 0.565 91 Y N 0.413 120.740 120.300 0.044 0.000 2.220 91 Y HA 0.045 4.594 4.550 -0.000 0.000 0.291 91 Y C 2.437 178.371 175.900 0.056 0.000 1.129 91 Y CA 1.307 59.435 58.100 0.046 0.000 1.161 91 Y CB -0.195 38.291 38.460 0.043 0.000 0.997 91 Y HN 0.136 nan 8.280 nan 0.000 0.522 92 L N 0.942 122.215 121.223 0.084 0.000 2.056 92 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 92 L C 2.297 179.152 176.870 -0.025 0.000 1.078 92 L CA 2.304 57.163 54.840 0.033 0.000 0.749 92 L CB -1.133 41.001 42.059 0.124 0.000 0.901 92 L HN 0.423 nan 8.230 nan 0.000 0.433 93 E N -0.309 119.897 120.200 0.011 0.000 2.097 93 E HA -0.305 4.045 4.350 -0.000 0.000 0.196 93 E C 2.020 178.669 176.600 0.082 0.000 1.000 93 E CA 1.954 58.377 56.400 0.039 0.000 0.804 93 E CB -0.035 29.684 29.700 0.032 0.000 0.740 93 E HN 0.690 nan 8.360 nan 0.000 0.454 94 E N 0.766 120.953 120.200 -0.021 0.000 2.072 94 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 94 E C 1.816 178.326 176.600 -0.151 0.000 0.985 94 E CA 1.510 57.869 56.400 -0.069 0.000 0.801 94 E CB -0.755 28.867 29.700 -0.131 0.000 0.750 94 E HN 0.529 nan 8.360 nan 0.000 0.452 95 Q N -0.638 119.000 119.800 -0.270 0.000 2.124 95 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 95 Q C 2.421 178.214 176.000 -0.345 0.000 0.977 95 Q CA 1.396 56.978 55.803 -0.368 0.000 0.850 95 Q CB -0.193 28.272 28.738 -0.455 0.000 0.901 95 Q HN 0.633 nan 8.270 nan 0.000 0.429 96 I N 0.409 120.871 120.570 -0.180 0.000 2.252 96 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 96 I C 2.362 178.467 176.117 -0.019 0.000 1.102 96 I CA 0.842 62.087 61.300 -0.092 0.000 1.385 96 I CB -0.361 37.659 38.000 0.035 0.000 1.064 96 I HN 0.160 nan 8.210 nan 0.000 0.414 97 A N 0.353 123.241 122.820 0.113 0.000 1.978 97 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 97 A C 2.346 179.932 177.584 0.004 0.000 1.170 97 A CA 2.409 54.541 52.037 0.157 0.000 0.636 97 A CB -1.023 18.097 19.000 0.200 0.000 0.810 97 A HN 0.407 nan 8.150 nan 0.000 0.448 98 T N 0.417 114.917 114.554 -0.091 0.000 2.777 98 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 98 T C 1.804 176.394 174.700 -0.183 0.000 1.040 98 T CA 1.397 63.415 62.100 -0.138 0.000 1.141 98 T CB -0.371 68.380 68.868 -0.195 0.000 0.868 98 T HN 0.387 nan 8.240 nan 0.000 0.444 99 L N 0.782 121.859 121.223 -0.243 0.000 2.042 99 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 99 L C 2.682 179.422 176.870 -0.218 0.000 1.076 99 L CA 0.915 55.606 54.840 -0.248 0.000 0.749 99 L CB -0.790 41.099 42.059 -0.283 0.000 0.893 99 L HN 0.139 nan 8.230 nan 0.000 0.432 100 V N -0.011 119.748 119.914 -0.259 0.000 2.295 100 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 100 V C 2.465 178.346 176.094 -0.355 0.000 1.049 100 V CA 1.906 63.968 62.300 -0.397 0.000 1.024 100 V CB -0.546 30.826 31.823 -0.752 0.000 0.648 100 V HN 0.426 nan 8.190 nan 0.000 0.447 101 K N -0.049 120.198 120.400 -0.256 0.000 2.097 101 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 101 K C 2.238 178.771 176.600 -0.112 0.000 1.049 101 K CA 1.444 57.653 56.287 -0.130 0.000 0.933 101 K CB -0.216 32.266 32.500 -0.031 0.000 0.717 101 K HN 0.185 nan 8.250 nan 0.000 0.442 102 K N 1.278 121.604 120.400 -0.123 0.000 2.025 102 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 102 K C 1.905 178.446 176.600 -0.097 0.000 1.049 102 K CA 1.535 57.761 56.287 -0.101 0.000 0.933 102 K CB -0.511 31.922 32.500 -0.112 0.000 0.714 102 K HN 0.123 nan 8.250 nan 0.000 0.438 103 A N 0.841 123.587 122.820 -0.123 0.000 1.865 103 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 103 A C 2.271 179.796 177.584 -0.099 0.000 1.191 103 A CA 1.870 53.840 52.037 -0.113 0.000 0.623 103 A CB -0.915 18.000 19.000 -0.140 0.000 0.826 103 A HN 0.319 nan 8.150 nan 0.000 0.444 104 L N 0.537 121.689 121.223 -0.119 0.000 2.079 104 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 104 L C 2.844 179.680 176.870 -0.056 0.000 1.081 104 L CA 1.720 56.507 54.840 -0.089 0.000 0.752 104 L CB -0.548 41.449 42.059 -0.102 0.000 0.896 104 L HN 0.615 nan 8.230 nan 0.000 0.433 105 S N -0.747 114.920 115.700 -0.055 0.000 2.522 105 S HA 0.010 4.480 4.470 -0.000 0.000 0.227 105 S C 1.438 176.017 174.600 -0.034 0.000 0.986 105 S CA 0.364 58.541 58.200 -0.037 0.000 0.929 105 S CB -0.237 62.941 63.200 -0.035 0.000 0.769 105 S HN 0.393 nan 8.310 nan 0.000 0.529 106 L N 1.934 123.133 121.223 -0.041 0.000 2.848 106 L HA 0.418 4.758 4.340 -0.000 0.000 0.240 106 L C 1.215 178.067 176.870 -0.029 0.000 1.232 106 L CA -0.039 54.781 54.840 -0.034 0.000 1.031 106 L CB -0.653 41.384 42.059 -0.038 0.000 1.338 106 L HN 0.547 nan 8.230 nan 0.000 0.509 110 V N 1.258 121.119 119.914 -0.088 0.000 2.531 110 V HA 0.590 4.710 4.120 -0.000 0.000 0.301 110 V C -0.547 175.481 176.094 -0.110 0.000 1.034 110 V CA -0.607 61.605 62.300 -0.147 0.000 0.865 110 V CB 1.589 33.287 31.823 -0.208 0.000 0.995 110 V HN 0.380 nan 8.190 nan 0.000 0.424 111 I N 3.897 124.371 120.570 -0.159 0.000 2.389 111 I HA 0.669 4.839 4.170 -0.000 0.000 0.288 111 I C 0.042 176.107 176.117 -0.087 0.000 0.999 111 I CA 0.209 61.440 61.300 -0.115 0.000 1.129 111 I CB 1.911 39.794 38.000 -0.195 0.000 1.288 111 I HN 0.592 nan 8.210 nan 0.000 0.444 112 S N 3.236 118.932 115.700 -0.006 0.000 2.546 112 S HA 0.782 5.252 4.470 -0.000 0.000 0.274 112 S C 0.188 174.831 174.600 0.073 0.000 1.121 112 S CA -0.305 57.917 58.200 0.037 0.000 0.887 112 S CB 1.656 64.922 63.200 0.110 0.000 1.094 112 S HN 0.804 nan 8.310 nan 0.000 0.474 113 G N 2.256 111.092 108.800 0.059 0.000 3.735 113 G HA2 0.350 4.310 3.960 -0.000 0.000 0.283 113 G HA3 0.350 4.310 3.960 -0.000 0.000 0.283 113 G C -0.589 174.347 174.900 0.060 0.000 1.007 113 G CA -0.084 45.056 45.100 0.068 0.000 0.821 113 G HN 0.559 nan 8.290 nan 0.000 0.505 114 L N 0.895 122.144 121.223 0.045 0.000 2.307 114 L HA 0.627 4.967 4.340 -0.000 0.000 0.282 114 L C -0.352 176.477 176.870 -0.070 0.000 1.051 114 L CA -1.369 53.436 54.840 -0.059 0.000 0.804 114 L CB 1.207 43.157 42.059 -0.182 0.000 1.197 114 L HN 0.227 nan 8.230 nan 0.000 0.431 115 H N 3.301 122.266 119.070 -0.174 0.000 2.580 115 H HA 0.459 5.015 4.556 -0.000 0.000 0.322 115 H C -0.990 174.190 175.328 -0.245 0.000 1.082 115 H CA 0.124 56.116 56.048 -0.093 0.000 1.383 115 H CB 0.498 30.239 29.762 -0.034 0.000 1.450 115 H HN 0.487 nan 8.280 nan 0.000 0.505 120 Q N 1.773 121.304 119.800 -0.449 0.000 2.204 120 Q HA 0.397 4.737 4.340 -0.000 0.000 0.209 120 Q C 0.952 176.364 176.000 -0.979 0.000 0.861 120 Q CA -0.119 55.251 55.803 -0.722 0.000 0.971 120 Q CB 0.695 28.871 28.738 -0.937 0.000 1.095 120 Q HN 0.536 nan 8.270 nan 0.000 0.486 121 Q N -0.510 118.932 119.800 -0.596 0.000 2.472 121 Q HA -0.003 4.337 4.340 -0.000 0.000 0.208 121 Q C 1.518 177.384 176.000 -0.223 0.000 0.958 121 Q CA 1.015 56.586 55.803 -0.386 0.000 0.932 121 Q CB 0.078 28.715 28.738 -0.169 0.000 1.007 121 Q HN 0.501 nan 8.270 nan 0.000 0.508 122 T N 1.171 115.587 114.554 -0.231 0.000 2.732 122 T HA -0.098 4.252 4.350 -0.000 0.000 0.261 122 T C 1.597 176.227 174.700 -0.116 0.000 1.040 122 T CA 1.204 63.219 62.100 -0.141 0.000 1.145 122 T CB 0.041 68.831 68.868 -0.131 0.000 0.866 122 T HN 0.398 nan 8.240 nan 0.000 0.427 123 E N 0.623 120.719 120.200 -0.174 0.000 2.072 123 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 123 E C 1.971 178.596 176.600 0.042 0.000 0.985 123 E CA 0.896 57.240 56.400 -0.093 0.000 0.801 123 E CB -0.259 29.358 29.700 -0.138 0.000 0.750 123 E HN 0.372 nan 8.360 nan 0.000 0.452 124 F N 1.089 120.967 119.950 -0.120 0.000 2.171 124 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 124 F C 2.151 177.930 175.800 -0.035 0.000 1.090 124 F CA 0.785 58.722 58.000 -0.104 0.000 1.293 124 F CB -0.865 38.048 39.000 -0.146 0.000 1.013 124 F HN -0.012 nan 8.300 nan 0.000 0.486 125 L N -0.216 121.108 121.223 0.168 0.000 2.056 125 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 125 L C 2.573 179.541 176.870 0.164 0.000 1.078 125 L CA 1.328 56.271 54.840 0.172 0.000 0.749 125 L CB -0.554 41.565 42.059 0.100 0.000 0.901 125 L HN 0.091 nan 8.230 nan 0.000 0.433 126 K N 0.839 121.278 120.400 0.065 0.000 2.002 126 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 126 K C 2.151 178.799 176.600 0.080 0.000 1.048 126 K CA 1.702 58.013 56.287 0.040 0.000 0.930 126 K CB -0.158 32.342 32.500 -0.001 0.000 0.714 126 K HN 0.224 nan 8.250 nan 0.000 0.438 127 I N 0.431 121.046 120.570 0.076 0.000 2.394 127 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 127 I C 2.068 178.217 176.117 0.053 0.000 1.136 127 I CA 1.049 62.382 61.300 0.055 0.000 1.425 127 I CB -0.073 37.953 38.000 0.044 0.000 1.079 127 I HN 0.323 nan 8.210 nan 0.000 0.425 128 A N 0.130 122.998 122.820 0.079 0.000 1.841 128 A HA -0.262 4.058 4.320 -0.000 0.000 0.214 128 A C 1.998 179.599 177.584 0.029 0.000 1.195 128 A CA 1.903 53.965 52.037 0.041 0.000 0.611 128 A CB -1.037 17.998 19.000 0.060 0.000 0.835 128 A HN 0.513 nan 8.150 nan 0.000 0.443 129 H N -0.305 118.770 119.070 0.009 0.000 2.321 129 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 129 H C 2.015 177.344 175.328 0.001 0.000 1.087 129 H CA 1.734 57.785 56.048 0.005 0.000 1.319 129 H CB -0.166 29.599 29.762 0.005 0.000 1.379 129 H HN 0.618 nan 8.280 nan 0.000 0.501 130 E N -0.139 120.133 120.200 0.121 0.000 2.209 130 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 130 E C 0.762 177.381 176.600 0.030 0.000 0.993 130 E CA 0.803 57.238 56.400 0.060 0.000 0.819 130 E CB 0.143 29.865 29.700 0.037 0.000 0.745 130 E HN 0.450 nan 8.360 nan 0.000 0.477 131 N N -0.944 117.768 118.700 0.019 0.000 2.200 131 N HA 0.062 4.802 4.740 -0.000 0.000 0.224 131 N C 0.431 175.932 175.510 -0.015 0.000 1.179 131 N CA 0.671 53.720 53.050 -0.001 0.000 0.877 131 N CB 1.724 40.205 38.487 -0.009 0.000 1.072 131 N HN 0.179 nan 8.380 nan 0.000 0.519 132 G N 1.628 110.413 108.800 -0.026 0.000 2.179 132 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 132 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 132 G C 0.398 175.264 174.900 -0.056 0.000 1.010 132 G CA 1.183 46.254 45.100 -0.049 0.000 0.736 132 G HN 0.459 nan 8.290 nan 0.000 0.513 133 T N -2.443 112.079 114.554 -0.053 0.000 2.922 133 T HA 0.851 5.201 4.350 -0.000 0.000 0.281 133 T C -0.028 174.637 174.700 -0.059 0.000 1.005 133 T CA -0.367 61.707 62.100 -0.044 0.000 0.982 133 T CB 1.945 70.791 68.868 -0.036 0.000 1.158 133 T HN 0.989 nan 8.240 nan 0.000 0.566 134 R N -0.431 120.050 120.500 -0.032 0.000 2.651 134 R HA 0.722 5.062 4.340 -0.000 0.000 0.278 134 R C -1.649 174.651 176.300 0.001 0.000 1.010 134 R CA -1.086 55.003 56.100 -0.018 0.000 0.896 134 R CB 1.232 31.521 30.300 -0.017 0.000 1.211 134 R HN 0.585 nan 8.270 nan 0.000 0.456 135 I N 3.054 123.634 120.570 0.017 0.000 2.307 135 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 135 I C -0.959 175.196 176.117 0.063 0.000 1.021 135 I CA -1.303 60.002 61.300 0.009 0.000 1.224 135 I CB 0.925 38.938 38.000 0.022 0.000 1.376 135 I HN 0.587 nan 8.210 nan 0.000 0.470 136 I N 7.283 127.892 120.570 0.066 0.000 2.297 136 I HA 0.249 4.418 4.170 -0.000 0.000 0.291 136 I C -0.077 176.102 176.117 0.105 0.000 1.033 136 I CA -0.217 61.145 61.300 0.104 0.000 1.253 136 I CB 0.747 38.829 38.000 0.137 0.000 1.396 136 I HN 0.527 nan 8.210 nan 0.000 0.476 137 D N 7.436 127.913 120.400 0.128 0.000 2.443 137 D HA 0.201 4.841 4.640 -0.000 0.000 0.221 137 D C 1.265 177.645 176.300 0.133 0.000 1.097 137 D CA -0.375 53.708 54.000 0.139 0.000 0.865 137 D CB 0.952 41.844 40.800 0.153 0.000 1.034 137 D HN 0.559 nan 8.370 nan 0.000 0.511 138 I N 1.297 121.937 120.570 0.116 0.000 3.111 138 I HA 0.042 4.212 4.170 -0.000 0.000 0.272 138 I C 1.814 177.998 176.117 0.112 0.000 1.268 138 I CA 0.155 61.520 61.300 0.109 0.000 1.467 138 I CB 0.113 38.162 38.000 0.083 0.000 1.087 138 I HN 0.053 nan 8.210 nan 0.000 0.467 139 R N 2.054 122.624 120.500 0.117 0.000 2.093 139 R HA 0.135 4.475 4.340 -0.000 0.000 0.224 139 R C 0.966 177.339 176.300 0.122 0.000 1.101 139 R CA 0.807 56.977 56.100 0.117 0.000 0.979 139 R CB -0.351 30.027 30.300 0.129 0.000 0.877 139 R HN 0.259 nan 8.270 nan 0.000 0.441 140 I N 4.465 125.109 120.570 0.124 0.000 2.668 140 I HA 0.098 4.268 4.170 -0.000 0.000 0.285 140 I C -1.894 174.271 176.117 0.081 0.000 1.168 140 I CA -2.281 59.076 61.300 0.095 0.000 1.424 140 I CB 0.021 38.060 38.000 0.065 0.000 1.377 140 I HN 0.194 nan 8.210 nan 0.000 0.560 141 P HA 0.328 nan 4.420 nan 0.000 0.276 141 P C -2.601 174.690 177.300 -0.016 0.000 1.244 141 P CA -1.497 61.633 63.100 0.050 0.000 0.801 141 P CB -0.279 31.430 31.700 0.016 0.000 1.006 142 P HA 0.115 nan 4.420 nan 0.000 0.268 142 P C 0.913 178.137 177.300 -0.125 0.000 1.208 142 P CA 0.040 63.105 63.100 -0.058 0.000 0.777 142 P CB 0.551 32.304 31.700 0.088 0.000 0.875 143 L N -0.314 120.824 121.223 -0.142 0.000 2.209 143 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 143 L C 1.234 178.032 176.870 -0.119 0.000 1.094 143 L CA 1.039 55.810 54.840 -0.115 0.000 0.790 143 L CB -0.363 41.643 42.059 -0.088 0.000 0.932 143 L HN 0.363 nan 8.230 nan 0.000 0.447 144 E N 1.320 121.472 120.200 -0.081 0.000 1.963 144 E HA 0.396 4.745 4.350 -0.000 0.000 0.274 144 E C -1.011 175.496 176.600 -0.156 0.000 1.061 144 E CA 0.135 56.483 56.400 -0.086 0.000 0.847 144 E CB 0.143 29.834 29.700 -0.014 0.000 1.083 144 E HN 0.107 nan 8.360 nan 0.000 0.402 145 L N 2.724 123.767 121.223 -0.299 0.000 2.354 145 L HA 0.637 4.977 4.340 -0.000 0.000 0.264 145 L C -0.622 175.965 176.870 -0.472 0.000 1.008 145 L CA -1.094 53.459 54.840 -0.477 0.000 0.819 145 L CB 2.176 43.660 42.059 -0.958 0.000 1.339 145 L HN 0.389 nan 8.230 nan 0.000 0.420 146 D N 0.006 120.229 120.400 -0.294 0.000 2.570 146 D HA 0.471 5.111 4.640 -0.000 0.000 0.244 146 D C -0.924 175.479 176.300 0.172 0.000 1.178 146 D CA -0.245 53.734 54.000 -0.035 0.000 0.881 146 D CB 2.591 43.389 40.800 -0.003 0.000 1.453 146 D HN 0.272 nan 8.370 nan 0.000 0.447 147 V N 0.057 120.141 119.914 0.282 0.000 3.264 147 V HA 0.441 4.561 4.120 -0.000 0.000 0.304 147 V C 0.590 176.755 176.094 0.117 0.000 1.086 147 V CA -0.899 61.539 62.300 0.230 0.000 1.090 147 V CB 0.741 32.649 31.823 0.141 0.000 1.112 147 V HN 0.633 nan 8.190 nan 0.000 0.472 148 L N 2.464 123.743 121.223 0.093 0.000 2.540 148 L HA 0.284 4.624 4.340 -0.000 0.000 0.276 148 L C 1.168 178.079 176.870 0.067 0.000 1.212 148 L CA 0.014 54.899 54.840 0.075 0.000 0.893 148 L CB 0.303 42.408 42.059 0.078 0.000 1.138 148 L HN 0.727 nan 8.230 nan 0.000 0.491 149 R N 3.687 124.227 120.500 0.067 0.000 2.335 149 R HA 0.278 4.618 4.340 -0.000 0.000 0.210 149 R C 1.019 177.363 176.300 0.074 0.000 0.892 149 R CA 0.676 56.811 56.100 0.057 0.000 1.048 149 R CB 0.833 31.160 30.300 0.045 0.000 1.067 149 R HN 1.043 nan 8.270 nan 0.000 0.524 150 G N -0.647 108.229 108.800 0.127 0.000 2.296 150 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.188 150 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.188 150 G C 1.087 176.114 174.900 0.212 0.000 1.000 150 G CA 0.043 45.274 45.100 0.218 0.000 0.672 150 G HN 0.363 nan 8.290 nan 0.000 0.483 151 G N 0.910 109.776 108.800 0.111 0.000 2.517 151 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.222 151 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.222 151 G C 1.667 176.597 174.900 0.050 0.000 1.109 151 G CA 1.662 46.805 45.100 0.073 0.000 0.746 151 G HN 0.843 nan 8.290 nan 0.000 0.576 152 I N -0.588 119.990 120.570 0.012 0.000 2.493 152 I HA -0.019 4.151 4.170 -0.000 0.000 0.254 152 I C 2.089 178.097 176.117 -0.183 0.000 1.160 152 I CA 0.557 61.792 61.300 -0.109 0.000 1.445 152 I CB -0.147 37.748 38.000 -0.176 0.000 1.086 152 I HN 0.271 nan 8.210 nan 0.000 0.433 153 Y N 0.293 120.602 120.300 0.015 0.000 2.509 153 Y HA 0.031 4.581 4.550 -0.000 0.000 0.293 153 Y C 1.753 177.657 175.900 0.008 0.000 1.133 153 Y CA 0.745 58.852 58.100 0.012 0.000 1.283 153 Y CB -0.198 38.265 38.460 0.005 0.000 1.001 153 Y HN 0.053 nan 8.280 nan 0.000 0.555 154 R N 1.093 121.662 120.500 0.115 0.000 2.586 154 R HA 0.121 4.461 4.340 -0.000 0.000 0.336 154 R C 0.096 176.412 176.300 0.027 0.000 1.060 154 R CA -0.227 55.912 56.100 0.066 0.000 1.079 154 R CB 0.131 30.466 30.300 0.059 0.000 1.317 154 R HN 0.242 nan 8.270 nan 0.000 0.568 155 K N 0.366 120.770 120.400 0.007 0.000 2.168 155 K HA 0.189 4.509 4.320 -0.000 0.000 0.258 155 K C 0.329 176.920 176.600 -0.015 0.000 1.010 155 K CA -0.528 55.751 56.287 -0.013 0.000 0.929 155 K CB 0.985 33.465 32.500 -0.034 0.000 0.998 155 K HN -0.303 nan 8.250 nan 0.000 0.479 156 K N 1.112 121.499 120.400 -0.023 0.000 2.344 156 K HA 0.189 4.509 4.320 -0.000 0.000 0.200 156 K C 0.948 177.524 176.600 -0.040 0.000 1.132 156 K CA 0.006 56.275 56.287 -0.030 0.000 0.935 156 K CB -0.011 32.472 32.500 -0.028 0.000 1.089 156 K HN 0.732 nan 8.250 nan 0.000 0.496 157 I N 3.085 123.629 120.570 -0.042 0.000 2.752 157 I HA -0.094 4.076 4.170 -0.000 0.000 0.287 157 I C 0.212 176.294 176.117 -0.058 0.000 1.188 157 I CA -0.183 61.085 61.300 -0.053 0.000 1.427 157 I CB 0.528 38.495 38.000 -0.055 0.000 1.365 157 I HN -0.089 nan 8.210 nan 0.000 0.585 158 K N 6.253 126.612 120.400 -0.068 0.000 2.322 158 K HA 0.315 4.635 4.320 -0.000 0.000 0.283 158 K C -1.437 175.108 176.600 -0.091 0.000 1.042 158 K CA -0.176 56.071 56.287 -0.066 0.000 0.958 158 K CB 0.845 33.310 32.500 -0.059 0.000 0.984 158 K HN 0.371 nan 8.250 nan 0.000 0.473 159 V N 5.348 125.223 119.914 -0.064 0.000 2.448 159 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 159 V C -0.872 175.210 176.094 -0.021 0.000 1.025 159 V CA -1.002 61.263 62.300 -0.060 0.000 0.859 159 V CB 1.826 33.629 31.823 -0.035 0.000 0.988 159 V HN 0.535 nan 8.190 nan 0.000 0.431 160 V N 3.978 123.891 119.914 -0.002 0.000 2.350 160 V HA 0.636 4.756 4.120 -0.000 0.000 0.285 160 V C 0.741 176.983 176.094 0.247 0.000 1.014 160 V CA -0.410 61.969 62.300 0.132 0.000 0.831 160 V CB 1.573 33.557 31.823 0.269 0.000 1.000 160 V HN 0.945 nan 8.190 nan 0.000 0.433 161 G N 3.366 112.324 108.800 0.264 0.000 2.353 161 G HA2 0.514 4.474 3.960 -0.000 0.000 0.284 161 G HA3 0.514 4.474 3.960 -0.000 0.000 0.284 161 G C -0.636 174.601 174.900 0.563 0.000 1.172 161 G CA -0.307 45.090 45.100 0.495 0.000 0.854 161 G HN 0.551 nan 8.290 nan 0.000 0.485 162 V N 3.524 123.734 119.914 0.492 0.000 2.266 162 V HA 0.356 4.476 4.120 -0.000 0.000 0.271 162 V C -0.649 175.610 176.094 0.274 0.000 1.032 162 V CA -0.590 61.954 62.300 0.407 0.000 0.806 162 V CB -0.293 31.706 31.823 0.293 0.000 1.052 162 V HN 0.522 nan 8.190 nan 0.000 0.449 163 F N 1.829 121.865 119.950 0.145 0.000 2.461 163 F HA 0.919 5.446 4.527 -0.000 0.000 0.332 163 F C 0.997 176.875 175.800 0.129 0.000 1.073 163 F CA -0.470 57.592 58.000 0.103 0.000 1.017 163 F CB 1.723 40.756 39.000 0.056 0.000 1.301 163 F HN 0.482 nan 8.300 nan 0.000 0.492 164 G N -1.200 107.761 108.800 0.268 0.000 2.708 164 G HA2 0.454 4.414 3.960 -0.000 0.000 0.289 164 G HA3 0.454 4.414 3.960 -0.000 0.000 0.289 164 G C -0.275 174.761 174.900 0.228 0.000 1.416 164 G CA -0.223 45.016 45.100 0.233 0.000 0.829 164 G HN 0.650 nan 8.290 nan 0.000 0.480 165 T N -2.929 111.773 114.554 0.246 0.000 3.060 165 T HA 0.313 4.663 4.350 -0.000 0.000 0.249 165 T C 0.190 175.089 174.700 0.331 0.000 1.079 165 T CA 0.752 63.005 62.100 0.255 0.000 1.013 165 T CB 0.282 69.314 68.868 0.274 0.000 0.975 165 T HN 0.443 nan 8.240 nan 0.000 0.518 166 D N -1.239 119.345 120.400 0.306 0.000 2.768 166 D HA 0.414 5.054 4.640 -0.000 0.000 0.327 166 D C -0.952 175.499 176.300 0.251 0.000 1.302 166 D CA -0.715 53.522 54.000 0.396 0.000 0.897 166 D CB 1.416 42.402 40.800 0.310 0.000 1.420 166 D HN 0.147 nan 8.370 nan 0.000 0.494 167 C N -0.056 119.391 119.300 0.246 0.000 2.480 167 C HA 0.455 4.915 4.460 -0.000 0.000 0.358 167 C C 0.605 175.658 174.990 0.105 0.000 1.309 167 C CA -0.594 58.479 59.018 0.091 0.000 2.465 167 C CB 0.392 28.155 27.740 0.037 0.000 2.379 167 C HN 0.494 nan 8.230 nan 0.000 0.642 168 V N 0.937 120.886 119.914 0.059 0.000 5.691 168 V HA -0.179 3.941 4.120 -0.000 0.000 0.288 168 V C 0.781 176.923 176.094 0.079 0.000 0.615 168 V CA 1.446 63.787 62.300 0.069 0.000 0.619 168 V CB -2.077 29.791 31.823 0.075 0.000 0.296 168 V HN 0.931 nan 8.190 nan 0.000 0.834 169 V N -3.188 116.775 119.914 0.082 0.000 3.556 169 V HA 0.794 4.914 4.120 -0.000 0.000 0.287 169 V C 1.531 177.679 176.094 0.090 0.000 1.422 169 V CA 1.127 63.477 62.300 0.083 0.000 1.038 169 V CB 0.789 32.669 31.823 0.095 0.000 0.850 169 V HN 1.878 nan 8.190 nan 0.000 0.437 170 G N 0.860 109.710 108.800 0.084 0.000 2.148 170 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.157 170 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.157 170 G C 0.583 175.513 174.900 0.049 0.000 1.012 170 G CA 0.289 45.433 45.100 0.074 0.000 0.677 170 G HN 0.435 nan 8.290 nan 0.000 0.506 171 K N -0.130 120.307 120.400 0.061 0.000 1.991 171 K HA -0.063 4.257 4.320 -0.000 0.000 0.212 171 K C 2.487 179.108 176.600 0.034 0.000 1.049 171 K CA 1.591 57.912 56.287 0.057 0.000 0.932 171 K CB -0.131 32.392 32.500 0.038 0.000 0.717 171 K HN 0.356 nan 8.250 nan 0.000 0.441 172 R N 0.670 121.191 120.500 0.036 0.000 2.073 172 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 172 R C 2.036 178.285 176.300 -0.086 0.000 1.134 172 R CA 2.000 58.120 56.100 0.033 0.000 0.952 172 R CB -0.358 29.991 30.300 0.081 0.000 0.850 172 R HN 0.136 nan 8.270 nan 0.000 0.433 173 T N 0.136 114.652 114.554 -0.064 0.000 2.720 173 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 173 T C 1.696 176.249 174.700 -0.245 0.000 1.037 173 T CA 2.013 64.033 62.100 -0.134 0.000 1.144 173 T CB -0.362 68.510 68.868 0.005 0.000 0.864 173 T HN 0.407 nan 8.240 nan 0.000 0.444 174 T N 1.803 116.244 114.554 -0.188 0.000 2.777 174 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 174 T C 2.424 176.980 174.700 -0.240 0.000 1.040 174 T CA 1.092 63.059 62.100 -0.223 0.000 1.141 174 T CB -0.515 68.287 68.868 -0.110 0.000 0.868 174 T HN 0.436 nan 8.240 nan 0.000 0.444 175 A N 0.941 123.665 122.820 -0.160 0.000 1.933 175 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 175 A C 2.563 179.912 177.584 -0.392 0.000 1.175 175 A CA 1.220 53.160 52.037 -0.163 0.000 0.628 175 A CB -0.936 18.114 19.000 0.083 0.000 0.814 175 A HN 0.354 nan 8.150 nan 0.000 0.444 176 V N -0.025 119.591 119.914 -0.497 0.000 2.358 176 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 176 V C 2.700 178.637 176.094 -0.261 0.000 1.047 176 V CA 1.900 63.940 62.300 -0.434 0.000 1.035 176 V CB -0.726 30.756 31.823 -0.568 0.000 0.658 176 V HN 0.538 nan 8.190 nan 0.000 0.452 177 Q N -0.329 119.278 119.800 -0.322 0.000 2.096 177 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 177 Q C 2.310 178.138 176.000 -0.287 0.000 0.982 177 Q CA 1.618 57.269 55.803 -0.254 0.000 0.850 177 Q CB -0.374 28.171 28.738 -0.320 0.000 0.901 177 Q HN 0.553 nan 8.270 nan 0.000 0.422 178 L N -1.055 119.911 121.223 -0.429 0.000 2.017 178 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 178 L C 2.303 178.818 176.870 -0.592 0.000 1.073 178 L CA 1.268 55.723 54.840 -0.643 0.000 0.745 178 L CB -0.614 40.805 42.059 -1.068 0.000 0.894 178 L HN 0.311 nan 8.230 nan 0.000 0.432 179 W N 1.602 122.478 121.300 -0.708 0.000 2.333 179 W HA -0.226 4.434 4.660 -0.000 0.000 0.316 179 W C 2.409 178.869 176.519 -0.098 0.000 1.215 179 W CA 1.795 58.995 57.345 -0.242 0.000 1.278 179 W CB -0.316 29.068 29.460 -0.127 0.000 1.154 179 W HN 0.120 nan 8.180 nan 0.000 0.486 180 E N -0.480 119.597 120.200 -0.205 0.000 2.153 180 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 180 E C 2.138 178.634 176.600 -0.174 0.000 0.988 180 E CA 1.370 57.595 56.400 -0.292 0.000 0.811 180 E CB -0.270 29.321 29.700 -0.181 0.000 0.746 180 E HN 0.037 nan 8.360 nan 0.000 0.466 181 R N 1.033 121.450 120.500 -0.138 0.000 2.090 181 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 181 R C 1.985 178.252 176.300 -0.055 0.000 1.110 181 R CA 1.445 57.486 56.100 -0.099 0.000 0.973 181 R CB -0.547 29.682 30.300 -0.117 0.000 0.869 181 R HN 0.132 nan 8.270 nan 0.000 0.440 182 A N 0.571 123.382 122.820 -0.015 0.000 1.877 182 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 182 A C 2.224 179.830 177.584 0.038 0.000 1.186 182 A CA 1.497 53.583 52.037 0.081 0.000 0.620 182 A CB -0.697 18.467 19.000 0.274 0.000 0.822 182 A HN 0.342 nan 8.150 nan 0.000 0.443 183 L N -0.639 120.571 121.223 -0.021 0.000 2.012 183 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 183 L C 2.582 179.415 176.870 -0.062 0.000 1.073 183 L CA 1.863 56.660 54.840 -0.071 0.000 0.748 183 L CB -0.648 41.286 42.059 -0.208 0.000 0.891 183 L HN 0.481 nan 8.230 nan 0.000 0.431 184 E N 0.012 120.169 120.200 -0.070 0.000 2.204 184 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 184 E C 1.669 178.252 176.600 -0.028 0.000 0.990 184 E CA 0.883 57.253 56.400 -0.051 0.000 0.821 184 E CB 0.020 29.689 29.700 -0.051 0.000 0.750 184 E HN 0.415 nan 8.360 nan 0.000 0.477 185 K N -0.450 119.941 120.400 -0.016 0.000 2.458 185 K HA 0.080 4.400 4.320 -0.000 0.000 0.194 185 K C 0.835 177.438 176.600 0.005 0.000 1.024 185 K CA 0.432 56.718 56.287 -0.002 0.000 1.108 185 K CB 0.720 33.225 32.500 0.007 0.000 0.846 185 K HN 0.233 nan 8.250 nan 0.000 0.518 186 G N 1.907 110.708 108.800 0.000 0.000 2.162 186 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 186 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 186 G C 0.187 175.096 174.900 0.015 0.000 0.976 186 G CA -0.149 44.953 45.100 0.003 0.000 0.655 186 G HN 0.267 nan 8.290 nan 0.000 0.533 187 I N 0.670 121.259 120.570 0.033 0.000 2.529 187 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 187 I C 0.812 176.964 176.117 0.058 0.000 1.082 187 I CA -0.055 61.276 61.300 0.053 0.000 1.406 187 I CB 0.840 38.894 38.000 0.090 0.000 1.405 187 I HN -0.004 nan 8.210 nan 0.000 0.548 188 K N 6.424 126.851 120.400 0.044 0.000 2.111 188 K HA 0.429 4.749 4.320 -0.000 0.000 0.249 188 K C -0.231 176.412 176.600 0.071 0.000 1.157 188 K CA -0.233 56.078 56.287 0.040 0.000 1.048 188 K CB 0.262 32.769 32.500 0.011 0.000 1.498 188 K HN 0.648 nan 8.250 nan 0.000 0.344 189 A N 1.756 124.665 122.820 0.148 0.000 2.305 189 A HA 0.687 5.007 4.320 -0.000 0.000 0.322 189 A C 0.242 178.050 177.584 0.374 0.000 1.187 189 A CA -0.541 51.655 52.037 0.265 0.000 0.825 189 A CB 1.120 20.404 19.000 0.472 0.000 1.164 189 A HN 0.610 nan 8.150 nan 0.000 0.498 190 G N -0.055 108.889 108.800 0.239 0.000 2.453 190 G HA2 0.588 4.548 3.960 -0.000 0.000 0.323 190 G HA3 0.588 4.548 3.960 -0.000 0.000 0.323 190 G C -1.345 173.590 174.900 0.058 0.000 1.198 190 G CA -0.401 44.796 45.100 0.163 0.000 0.959 190 G HN 0.767 nan 8.290 nan 0.000 0.482 191 F N 2.108 121.787 119.950 -0.450 0.000 2.477 191 F HA 0.605 5.132 4.527 -0.000 0.000 0.335 191 F C -0.985 174.585 175.800 -0.383 0.000 1.130 191 F CA -1.631 55.968 58.000 -0.669 0.000 0.948 191 F CB 1.821 39.793 39.000 -1.712 0.000 1.154 191 F HN 0.343 nan 8.300 nan 0.000 0.439 192 L N 7.003 127.818 121.223 -0.679 0.000 2.277 192 L HA 0.764 5.104 4.340 -0.000 0.000 0.284 192 L C -0.411 175.925 176.870 -0.889 0.000 1.028 192 L CA -0.401 54.086 54.840 -0.588 0.000 0.835 192 L CB 0.548 42.452 42.059 -0.259 0.000 1.215 192 L HN 0.861 nan 8.230 nan 0.000 0.425 193 A N 2.544 124.789 122.820 -0.959 0.000 2.302 193 A HA 0.561 4.881 4.320 -0.000 0.000 0.285 193 A C 0.781 178.182 177.584 -0.306 0.000 1.105 193 A CA 0.122 51.714 52.037 -0.742 0.000 0.816 193 A CB 0.747 19.421 19.000 -0.545 0.000 1.067 193 A HN 0.798 nan 8.150 nan 0.000 0.489 194 T N -1.647 112.806 114.554 -0.170 0.000 3.058 194 T HA 0.533 4.883 4.350 -0.000 0.000 0.278 194 T C 0.509 175.189 174.700 -0.034 0.000 0.974 194 T CA 0.428 62.483 62.100 -0.075 0.000 0.893 194 T CB -0.050 68.766 68.868 -0.086 0.000 1.138 194 T HN 1.438 nan 8.240 nan 0.000 0.529 195 G N 0.231 109.015 108.800 -0.027 0.000 2.727 195 G HA2 0.461 4.421 3.960 -0.000 0.000 0.289 195 G HA3 0.461 4.421 3.960 -0.000 0.000 0.289 195 G C 0.140 175.051 174.900 0.018 0.000 1.418 195 G CA -0.207 44.892 45.100 -0.002 0.000 0.818 195 G HN 0.081 nan 8.290 nan 0.000 0.486 196 Q N -0.723 119.093 119.800 0.026 0.000 1.998 196 Q HA -0.209 4.131 4.340 -0.000 0.000 0.209 196 Q C 2.231 178.263 176.000 0.054 0.000 1.002 196 Q CA 3.192 59.016 55.803 0.036 0.000 0.858 196 Q CB -0.623 28.130 28.738 0.025 0.000 0.932 196 Q HN 0.557 nan 8.270 nan 0.000 0.416 197 T N -0.085 114.508 114.554 0.064 0.000 2.684 197 T HA -0.141 4.208 4.350 -0.000 0.000 0.267 197 T C 1.675 176.469 174.700 0.156 0.000 1.036 197 T CA 1.313 63.473 62.100 0.101 0.000 1.148 197 T CB -0.886 68.045 68.868 0.105 0.000 0.863 197 T HN 0.648 nan 8.240 nan 0.000 0.436 198 G N 1.140 110.042 108.800 0.170 0.000 2.442 198 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 198 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 198 G C 1.544 176.561 174.900 0.195 0.000 1.141 198 G CA 0.574 45.844 45.100 0.284 0.000 0.763 198 G HN 0.489 nan 8.290 nan 0.000 0.554 199 I N 0.312 120.931 120.570 0.082 0.000 2.142 199 I HA -0.129 4.041 4.170 -0.000 0.000 0.240 199 I C 2.701 178.901 176.117 0.139 0.000 1.078 199 I CA 0.778 62.118 61.300 0.067 0.000 1.343 199 I CB -0.237 37.779 38.000 0.026 0.000 1.046 199 I HN 0.120 nan 8.210 nan 0.000 0.405 200 L N 0.870 122.176 121.223 0.139 0.000 2.131 200 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 200 L C 2.476 179.490 176.870 0.241 0.000 1.092 200 L CA 1.255 56.193 54.840 0.163 0.000 0.759 200 L CB -0.623 41.482 42.059 0.077 0.000 0.903 200 L HN 0.387 nan 8.230 nan 0.000 0.435 201 I N -2.891 117.837 120.570 0.264 0.000 3.291 201 I HA 0.165 4.335 4.170 -0.000 0.000 0.279 201 I C 1.174 177.531 176.117 0.400 0.000 1.294 201 I CA 0.828 62.328 61.300 0.333 0.000 1.428 201 I CB -0.420 37.804 38.000 0.374 0.000 1.070 201 I HN 0.272 nan 8.210 nan 0.000 0.478 202 G N 1.474 110.490 108.800 0.359 0.000 2.151 202 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.156 202 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.156 202 G C 0.294 175.669 174.900 0.792 0.000 1.017 202 G CA -0.251 45.118 45.100 0.447 0.000 0.686 202 G HN 0.832 nan 8.290 nan 0.000 0.503 203 A N -0.133 122.953 122.820 0.444 0.000 2.520 203 A HA 0.475 4.795 4.320 -0.000 0.000 0.235 203 A C 1.180 178.931 177.584 0.277 0.000 1.065 203 A CA 1.220 53.343 52.037 0.144 0.000 0.764 203 A CB 0.208 19.055 19.000 -0.255 0.000 1.002 203 A HN 0.372 nan 8.150 nan 0.000 0.502 204 D N 0.491 120.925 120.400 0.057 0.000 2.269 204 D HA 0.353 4.993 4.640 -0.000 0.000 0.208 204 D C 0.635 176.903 176.300 -0.054 0.000 0.963 204 D CA 1.837 55.816 54.000 -0.036 0.000 0.864 204 D CB 0.073 40.820 40.800 -0.087 0.000 0.936 204 D HN 0.831 nan 8.370 nan 0.000 0.505 205 A N -1.022 121.721 122.820 -0.129 0.000 2.564 205 A HA 0.765 5.085 4.320 -0.000 0.000 0.291 205 A C -0.302 177.118 177.584 -0.272 0.000 1.102 205 A CA -0.228 51.706 52.037 -0.172 0.000 0.660 205 A CB 0.990 19.901 19.000 -0.147 0.000 1.283 205 A HN 0.396 nan 8.150 nan 0.000 0.430 206 G N -1.779 106.814 108.800 -0.345 0.000 2.353 206 G HA2 0.533 4.493 3.960 -0.000 0.000 0.424 206 G HA3 0.533 4.493 3.960 -0.000 0.000 0.424 206 G C -1.585 172.966 174.900 -0.581 0.000 1.320 206 G CA -0.285 44.611 45.100 -0.339 0.000 0.995 206 G HN 1.648 nan 8.290 nan 0.000 0.580 207 Y N -2.024 118.246 120.300 -0.050 0.000 2.625 207 Y HA 0.549 5.099 4.550 -0.000 0.000 0.338 207 Y C 0.373 176.260 175.900 -0.021 0.000 1.123 207 Y CA -0.970 57.122 58.100 -0.013 0.000 1.046 207 Y CB 2.112 40.573 38.460 0.001 0.000 1.299 207 Y HN 0.458 nan 8.280 nan 0.000 0.464 208 V N 4.361 124.380 119.914 0.175 0.000 2.287 208 V HA 0.015 4.135 4.120 -0.000 0.000 0.246 208 V C 1.364 177.513 176.094 0.092 0.000 1.165 208 V CA 0.109 62.464 62.300 0.091 0.000 1.088 208 V CB -0.910 30.956 31.823 0.073 0.000 1.242 208 V HN 0.768 nan 8.190 nan 0.000 0.497 209 I N 1.084 121.696 120.570 0.070 0.000 2.567 209 I HA -0.173 3.997 4.170 -0.000 0.000 0.257 209 I C 1.780 177.909 176.117 0.020 0.000 1.184 209 I CA 1.779 63.104 61.300 0.042 0.000 1.451 209 I CB -0.384 37.630 38.000 0.023 0.000 1.089 209 I HN 0.626 nan 8.210 nan 0.000 0.441 210 D N 2.435 122.839 120.400 0.006 0.000 2.264 210 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 210 D C 1.859 178.166 176.300 0.012 0.000 0.966 210 D CA 1.129 55.130 54.000 0.002 0.000 0.864 210 D CB -0.052 40.735 40.800 -0.022 0.000 0.933 210 D HN 0.444 nan 8.370 nan 0.000 0.499 211 A N 0.264 123.096 122.820 0.021 0.000 2.308 211 A HA 0.314 4.634 4.320 -0.000 0.000 0.217 211 A C 0.638 178.243 177.584 0.036 0.000 1.216 211 A CA -0.346 51.703 52.037 0.021 0.000 0.864 211 A CB 0.178 19.196 19.000 0.031 0.000 0.902 211 A HN 0.148 nan 8.150 nan 0.000 0.499 212 V N 2.292 122.231 119.914 0.042 0.000 2.530 212 V HA 0.201 4.321 4.120 -0.000 0.000 0.282 212 V C -2.216 173.929 176.094 0.084 0.000 1.048 212 V CA -1.547 60.789 62.300 0.061 0.000 0.997 212 V CB 0.823 32.667 31.823 0.036 0.000 0.987 212 V HN 0.254 nan 8.190 nan 0.000 0.477 213 P HA 0.030 nan 4.420 nan 0.000 0.264 213 P C 0.766 178.067 177.300 0.002 0.000 1.183 213 P CA 0.334 63.494 63.100 0.099 0.000 0.763 213 P CB 0.582 32.407 31.700 0.208 0.000 0.807 214 A N 3.509 126.294 122.820 -0.058 0.000 1.940 214 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 214 A C 2.011 179.499 177.584 -0.160 0.000 1.190 214 A CA 2.414 54.401 52.037 -0.083 0.000 0.647 214 A CB -1.393 17.562 19.000 -0.075 0.000 0.821 214 A HN 0.524 nan 8.150 nan 0.000 0.457 215 D N -1.576 118.605 120.400 -0.365 0.000 2.182 215 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 215 D C 0.959 176.988 176.300 -0.451 0.000 0.986 215 D CA 1.146 54.828 54.000 -0.529 0.000 0.847 215 D CB -0.203 40.025 40.800 -0.954 0.000 0.942 215 D HN 0.489 nan 8.370 nan 0.000 0.467 216 F N -1.096 118.840 119.950 -0.023 0.000 2.664 216 F HA 0.181 4.708 4.527 -0.000 0.000 0.303 216 F C 1.875 177.640 175.800 -0.057 0.000 1.092 216 F CA -0.269 57.705 58.000 -0.043 0.000 1.305 216 F CB -0.338 38.622 39.000 -0.066 0.000 1.054 216 F HN -0.188 nan 8.300 nan 0.000 0.565 217 V N 0.204 120.172 119.914 0.089 0.000 2.255 217 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 217 V C 2.528 178.653 176.094 0.053 0.000 1.051 217 V CA 2.459 64.790 62.300 0.050 0.000 1.018 217 V CB -1.111 30.734 31.823 0.036 0.000 0.641 217 V HN 0.525 nan 8.190 nan 0.000 0.445 218 S N 0.875 116.623 115.700 0.079 0.000 2.399 218 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 218 S C 2.085 176.729 174.600 0.074 0.000 1.022 218 S CA 1.433 59.692 58.200 0.097 0.000 0.983 218 S CB -0.979 62.312 63.200 0.150 0.000 0.803 218 S HN 0.569 nan 8.310 nan 0.000 0.480 219 G N 1.872 110.719 108.800 0.079 0.000 2.418 219 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 219 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 219 G C 1.638 176.543 174.900 0.008 0.000 1.158 219 G CA 1.286 46.425 45.100 0.064 0.000 0.771 219 G HN 0.886 nan 8.290 nan 0.000 0.545 220 V N -1.141 118.738 119.914 -0.058 0.000 2.548 220 V HA -0.059 4.061 4.120 -0.000 0.000 0.249 220 V C 2.657 178.735 176.094 -0.027 0.000 1.055 220 V CA 1.502 63.675 62.300 -0.212 0.000 1.065 220 V CB -0.633 30.786 31.823 -0.673 0.000 0.681 220 V HN 0.131 nan 8.190 nan 0.000 0.462 221 V N 1.015 120.942 119.914 0.022 0.000 2.358 221 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 221 V C 2.753 178.883 176.094 0.061 0.000 1.047 221 V CA 2.494 64.836 62.300 0.071 0.000 1.035 221 V CB -0.716 31.140 31.823 0.054 0.000 0.658 221 V HN 0.766 nan 8.190 nan 0.000 0.452 222 E N 0.571 120.797 120.200 0.043 0.000 2.058 222 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 222 E C 2.329 178.954 176.600 0.040 0.000 0.997 222 E CA 1.839 58.256 56.400 0.030 0.000 0.801 222 E CB -0.173 29.545 29.700 0.029 0.000 0.746 222 E HN 0.554 nan 8.360 nan 0.000 0.450 223 K N -0.012 120.423 120.400 0.059 0.000 2.063 223 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 223 K C 2.079 178.736 176.600 0.096 0.000 1.048 223 K CA 1.230 57.564 56.287 0.078 0.000 0.928 223 K CB -0.220 32.340 32.500 0.099 0.000 0.713 223 K HN 0.199 nan 8.250 nan 0.000 0.442 224 A N 0.574 123.481 122.820 0.145 0.000 1.902 224 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 224 A C 2.222 179.813 177.584 0.013 0.000 1.181 224 A CA 1.637 53.727 52.037 0.089 0.000 0.623 224 A CB -0.579 18.486 19.000 0.109 0.000 0.818 224 A HN 0.180 nan 8.150 nan 0.000 0.443 225 V N 0.166 120.086 119.914 0.010 0.000 2.358 225 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 225 V C 2.483 178.567 176.094 -0.018 0.000 1.047 225 V CA 1.876 64.165 62.300 -0.018 0.000 1.035 225 V CB -0.737 31.073 31.823 -0.020 0.000 0.658 225 V HN 0.571 nan 8.190 nan 0.000 0.452 226 L N -0.089 121.133 121.223 -0.002 0.000 2.291 226 L HA -0.126 4.214 4.340 -0.000 0.000 0.214 226 L C 2.519 179.386 176.870 -0.005 0.000 1.120 226 L CA 1.382 56.220 54.840 -0.003 0.000 0.799 226 L CB -0.626 41.437 42.059 0.007 0.000 0.925 226 L HN 0.340 nan 8.230 nan 0.000 0.446 227 K N 1.213 121.612 120.400 -0.001 0.000 2.025 227 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 227 K C 2.130 178.713 176.600 -0.028 0.000 1.049 227 K CA 1.233 57.515 56.287 -0.009 0.000 0.933 227 K CB -0.057 32.438 32.500 -0.007 0.000 0.714 227 K HN 0.256 nan 8.250 nan 0.000 0.438 228 L N 0.944 122.144 121.223 -0.039 0.000 2.083 228 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 228 L C 2.678 179.523 176.870 -0.042 0.000 1.083 228 L CA 1.489 56.300 54.840 -0.050 0.000 0.752 228 L CB -0.504 41.518 42.059 -0.061 0.000 0.899 228 L HN 0.420 nan 8.230 nan 0.000 0.433 229 E N 0.953 121.132 120.200 -0.035 0.000 2.031 229 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 229 E C 2.146 178.730 176.600 -0.027 0.000 0.994 229 E CA 1.301 57.682 56.400 -0.032 0.000 0.800 229 E CB 0.095 29.778 29.700 -0.027 0.000 0.752 229 E HN 0.353 nan 8.360 nan 0.000 0.447 230 K N -0.317 120.069 120.400 -0.023 0.000 2.152 230 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 230 K C 1.963 178.547 176.600 -0.025 0.000 1.048 230 K CA 1.632 57.907 56.287 -0.020 0.000 0.933 230 K CB -0.187 32.304 32.500 -0.014 0.000 0.721 230 K HN 0.292 nan 8.250 nan 0.000 0.447 231 T N -2.556 111.977 114.554 -0.034 0.000 3.272 231 T HA 0.205 4.555 4.350 -0.000 0.000 0.250 231 T C 1.083 175.759 174.700 -0.041 0.000 1.082 231 T CA 0.299 62.374 62.100 -0.041 0.000 0.968 231 T CB 0.246 69.078 68.868 -0.060 0.000 1.015 231 T HN 0.351 nan 8.240 nan 0.000 0.563 232 G N 1.391 110.172 108.800 -0.033 0.000 2.143 232 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 232 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 232 G C 0.012 174.896 174.900 -0.027 0.000 0.981 232 G CA -0.220 44.863 45.100 -0.029 0.000 0.665 232 G HN 0.579 nan 8.290 nan 0.000 0.528 233 K N 0.792 121.175 120.400 -0.029 0.000 2.298 233 K HA 0.274 4.594 4.320 -0.000 0.000 0.280 233 K C 1.454 178.037 176.600 -0.029 0.000 1.032 233 K CA 0.333 56.608 56.287 -0.020 0.000 0.958 233 K CB 1.045 33.533 32.500 -0.021 0.000 0.978 233 K HN 0.750 nan 8.250 nan 0.000 0.472 234 E N 2.515 122.701 120.200 -0.023 0.000 2.474 234 E HA 0.123 4.473 4.350 -0.000 0.000 0.194 234 E C 0.510 177.075 176.600 -0.058 0.000 1.041 234 E CA 0.142 56.522 56.400 -0.033 0.000 0.874 234 E CB 0.420 30.109 29.700 -0.019 0.000 0.914 234 E HN 0.470 nan 8.360 nan 0.000 0.498 235 I N 0.103 120.621 120.570 -0.085 0.000 2.882 235 I HA 0.303 4.473 4.170 -0.000 0.000 0.298 235 I C -2.117 173.834 176.117 -0.278 0.000 1.462 235 I CA -1.167 60.020 61.300 -0.189 0.000 1.000 235 I CB 2.461 40.331 38.000 -0.217 0.000 1.340 235 I HN -0.057 nan 8.210 nan 0.000 0.462 236 V N 6.473 126.151 119.914 -0.394 0.000 2.709 236 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 236 V C -1.636 174.162 176.094 -0.494 0.000 1.062 236 V CA -0.302 61.785 62.300 -0.355 0.000 0.901 236 V CB 2.028 33.756 31.823 -0.158 0.000 1.003 236 V HN 0.524 nan 8.190 nan 0.000 0.425 237 F N 5.436 125.457 119.950 0.119 0.000 2.388 237 F HA 0.603 5.130 4.527 -0.000 0.000 0.358 237 F C 0.212 176.111 175.800 0.165 0.000 1.122 237 F CA -0.743 57.362 58.000 0.176 0.000 1.056 237 F CB 1.797 40.915 39.000 0.197 0.000 1.155 237 F HN 0.229 nan 8.300 nan 0.000 0.461 238 V N 3.053 123.123 119.914 0.260 0.000 2.350 238 V HA 0.169 4.289 4.120 -0.000 0.000 0.276 238 V C 0.175 176.343 176.094 0.123 0.000 1.028 238 V CA -1.018 61.353 62.300 0.118 0.000 0.860 238 V CB 1.292 33.174 31.823 0.098 0.000 0.990 238 V HN 0.722 nan 8.190 nan 0.000 0.453 239 E N 4.009 124.251 120.200 0.071 0.000 2.220 239 E HA 0.306 4.656 4.350 -0.000 0.000 0.272 239 E C 0.645 177.169 176.600 -0.127 0.000 1.099 239 E CA -0.191 56.252 56.400 0.073 0.000 0.907 239 E CB 0.744 30.501 29.700 0.094 0.000 1.022 239 E HN 0.847 nan 8.360 nan 0.000 0.428 240 G N 3.625 112.281 108.800 -0.239 0.000 2.634 240 G HA2 0.143 4.103 3.960 -0.000 0.000 0.255 240 G HA3 0.143 4.103 3.960 -0.000 0.000 0.255 240 G C -0.566 174.159 174.900 -0.291 0.000 1.205 240 G CA -0.359 44.425 45.100 -0.527 0.000 0.884 240 G HN 0.523 nan 8.290 nan 0.000 0.549 241 Q N -0.491 119.128 119.800 -0.301 0.000 2.271 241 Q HA 0.507 4.847 4.340 -0.000 0.000 0.268 241 Q C 0.518 176.414 176.000 -0.172 0.000 1.021 241 Q CA 0.218 55.901 55.803 -0.201 0.000 0.802 241 Q CB 1.663 30.296 28.738 -0.176 0.000 1.282 241 Q HN 1.376 nan 8.270 nan 0.000 0.431 242 G N 2.242 110.938 108.800 -0.173 0.000 2.564 242 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.273 242 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.273 242 G C -0.641 174.285 174.900 0.043 0.000 1.242 242 G CA 0.073 45.105 45.100 -0.113 0.000 0.951 242 G HN 1.185 nan 8.290 nan 0.000 0.564 243 A N -2.333 120.555 122.820 0.115 0.000 2.594 243 A HA 0.738 5.058 4.320 -0.000 0.000 0.295 243 A C 0.816 178.481 177.584 0.136 0.000 1.071 243 A CA 0.221 52.368 52.037 0.182 0.000 0.685 243 A CB 0.991 20.166 19.000 0.292 0.000 1.285 243 A HN 1.348 nan 8.150 nan 0.000 0.405 244 L N 0.343 121.638 121.223 0.121 0.000 2.083 244 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 244 L C 2.435 179.328 176.870 0.038 0.000 1.083 244 L CA 1.352 56.227 54.840 0.059 0.000 0.752 244 L CB -0.250 41.825 42.059 0.027 0.000 0.899 244 L HN 0.816 nan 8.230 nan 0.000 0.433 245 R N -1.718 118.828 120.500 0.078 0.000 2.299 245 R HA -0.014 4.326 4.340 -0.000 0.000 0.197 245 R C 0.610 176.843 176.300 -0.112 0.000 0.971 245 R CA -0.072 56.070 56.100 0.070 0.000 1.030 245 R CB -0.220 30.201 30.300 0.202 0.000 0.932 245 R HN 0.235 nan 8.270 nan 0.000 0.477 246 H N 2.176 121.025 119.070 -0.368 0.000 3.017 246 H HA 0.062 4.618 4.556 -0.000 0.000 0.276 246 H C -1.821 173.153 175.328 -0.591 0.000 1.062 246 H CA -2.117 53.391 56.048 -0.900 0.000 1.486 246 H CB 1.425 30.840 29.762 -0.578 0.000 1.507 246 H HN -0.110 nan 8.280 nan 0.000 0.508 247 P HA -0.067 nan 4.420 nan 0.000 0.222 247 P C 0.913 178.055 177.300 -0.264 0.000 1.147 247 P CA 1.358 64.291 63.100 -0.279 0.000 0.790 247 P CB 0.321 31.860 31.700 -0.267 0.000 0.780 248 A N -2.291 120.315 122.820 -0.356 0.000 2.081 248 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 248 A C 1.033 178.173 177.584 -0.740 0.000 1.158 248 A CA 1.022 52.680 52.037 -0.632 0.000 0.724 248 A CB -0.845 17.539 19.000 -1.027 0.000 0.826 248 A HN 0.156 nan 8.150 nan 0.000 0.463 249 Y N -1.615 118.510 120.300 -0.291 0.000 2.563 249 Y HA 0.280 4.830 4.550 -0.000 0.000 0.250 249 Y C 2.211 178.013 175.900 -0.163 0.000 1.126 249 Y CA -0.673 57.262 58.100 -0.275 0.000 1.231 249 Y CB -0.567 37.618 38.460 -0.458 0.000 1.288 249 Y HN 0.206 nan 8.280 nan 0.000 0.537 250 G N 1.275 110.073 108.800 -0.005 0.000 2.469 250 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 250 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 250 G C 1.647 176.549 174.900 0.004 0.000 1.136 250 G CA 1.410 46.513 45.100 0.004 0.000 0.759 250 G HN 0.396 nan 8.290 nan 0.000 0.562 251 Q N 0.754 120.551 119.800 -0.004 0.000 2.112 251 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 251 Q C 2.529 178.537 176.000 0.013 0.000 0.987 251 Q CA 2.115 57.920 55.803 0.002 0.000 0.858 251 Q CB -1.301 27.434 28.738 -0.004 0.000 0.905 251 Q HN 0.365 nan 8.270 nan 0.000 0.420 252 V N 2.025 121.951 119.914 0.021 0.000 2.295 252 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 252 V C 2.472 178.567 176.094 0.001 0.000 1.049 252 V CA 2.291 64.598 62.300 0.011 0.000 1.024 252 V CB -1.248 30.577 31.823 0.003 0.000 0.648 252 V HN 0.454 nan 8.190 nan 0.000 0.447 253 T N 0.588 115.147 114.554 0.008 0.000 2.788 253 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 253 T C 1.886 176.623 174.700 0.062 0.000 1.044 253 T CA 1.648 63.773 62.100 0.040 0.000 1.139 253 T CB -0.330 68.590 68.868 0.087 0.000 0.867 253 T HN 0.281 nan 8.240 nan 0.000 0.454 254 L N 1.670 122.889 121.223 -0.007 0.000 2.056 254 L HA 0.178 4.518 4.340 -0.000 0.000 0.207 254 L C 2.589 179.397 176.870 -0.103 0.000 1.078 254 L CA 1.911 56.678 54.840 -0.121 0.000 0.749 254 L CB -1.290 40.697 42.059 -0.120 0.000 0.901 254 L HN 0.279 nan 8.230 nan 0.000 0.433 255 G N -0.381 108.430 108.800 0.018 0.000 2.442 255 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 255 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 255 G C 1.567 176.517 174.900 0.083 0.000 1.141 255 G CA 1.012 46.164 45.100 0.085 0.000 0.763 255 G HN 0.411 nan 8.290 nan 0.000 0.554 256 L N 0.111 121.368 121.223 0.056 0.000 2.056 256 L HA 0.109 4.449 4.340 -0.000 0.000 0.207 256 L C 2.508 179.466 176.870 0.147 0.000 1.078 256 L CA 1.486 56.370 54.840 0.072 0.000 0.749 256 L CB -0.747 41.312 42.059 0.000 0.000 0.901 256 L HN 0.187 nan 8.230 nan 0.000 0.433 257 L N -1.234 120.085 121.223 0.159 0.000 2.017 257 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 257 L C 2.364 179.249 176.870 0.025 0.000 1.073 257 L CA 1.906 56.797 54.840 0.085 0.000 0.745 257 L CB -1.055 40.937 42.059 -0.113 0.000 0.894 257 L HN 0.302 nan 8.230 nan 0.000 0.432 258 Y N 0.048 120.376 120.300 0.047 0.000 2.181 258 Y HA -0.048 4.502 4.550 -0.000 0.000 0.288 258 Y C 2.573 178.460 175.900 -0.022 0.000 1.146 258 Y CA 1.106 59.215 58.100 0.016 0.000 1.164 258 Y CB -1.451 37.036 38.460 0.045 0.000 0.982 258 Y HN 0.251 nan 8.280 nan 0.000 0.515 259 G N -1.110 107.792 108.800 0.169 0.000 2.432 259 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.219 259 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.219 259 G C 1.675 176.595 174.900 0.032 0.000 1.135 259 G CA 1.378 46.530 45.100 0.085 0.000 0.767 259 G HN 0.489 nan 8.290 nan 0.000 0.550 260 S N -0.253 115.473 115.700 0.043 0.000 2.502 260 S HA 0.066 4.536 4.470 -0.000 0.000 0.215 260 S C 1.028 175.613 174.600 -0.026 0.000 1.009 260 S CA 0.536 58.747 58.200 0.018 0.000 0.908 260 S CB -0.112 63.125 63.200 0.061 0.000 0.801 260 S HN 0.386 nan 8.310 nan 0.000 0.505 261 N N 2.862 121.535 118.700 -0.044 0.000 2.678 261 N HA -0.093 4.647 4.740 -0.000 0.000 0.268 261 N C -2.691 172.780 175.510 -0.064 0.000 1.010 261 N CA 0.556 53.549 53.050 -0.095 0.000 0.784 261 N CB -0.942 37.389 38.487 -0.259 0.000 0.905 261 N HN 0.324 nan 8.380 nan 0.000 0.552 262 P HA 0.069 nan 4.420 nan 0.000 0.269 262 P C 0.203 177.476 177.300 -0.045 0.000 1.209 262 P CA 0.037 63.118 63.100 -0.031 0.000 0.776 262 P CB 0.697 32.382 31.700 -0.025 0.000 0.876 263 D N 0.328 120.711 120.400 -0.028 0.000 2.162 263 D HA 0.003 4.643 4.640 -0.000 0.000 0.205 263 D C 0.792 177.072 176.300 -0.033 0.000 0.964 263 D CA 1.385 55.379 54.000 -0.011 0.000 0.847 263 D CB 0.345 41.153 40.800 0.012 0.000 0.988 263 D HN 0.307 nan 8.370 nan 0.000 0.480 264 V N -1.980 117.898 119.914 -0.059 0.000 3.078 264 V HA 0.718 4.838 4.120 -0.000 0.000 0.311 264 V C -0.615 175.377 176.094 -0.170 0.000 1.138 264 V CA -0.882 61.340 62.300 -0.130 0.000 1.007 264 V CB 2.678 34.409 31.823 -0.153 0.000 1.045 264 V HN -0.218 nan 8.190 nan 0.000 0.432 265 V N 2.299 122.054 119.914 -0.264 0.000 2.841 265 V HA 0.629 4.749 4.120 -0.000 0.000 0.310 265 V C -1.249 174.668 176.094 -0.294 0.000 1.090 265 V CA -0.292 61.893 62.300 -0.191 0.000 0.930 265 V CB 2.056 33.754 31.823 -0.208 0.000 1.014 265 V HN 0.811 nan 8.190 nan 0.000 0.425 266 F N 4.054 124.121 119.950 0.194 0.000 2.444 266 F HA 0.647 5.174 4.527 -0.000 0.000 0.342 266 F C -0.226 175.731 175.800 0.262 0.000 1.121 266 F CA -0.673 57.466 58.000 0.231 0.000 0.997 266 F CB 1.720 40.846 39.000 0.210 0.000 1.130 266 F HN 0.259 nan 8.300 nan 0.000 0.454 267 L N 5.278 126.781 121.223 0.468 0.000 2.276 267 L HA 0.592 4.932 4.340 -0.000 0.000 0.286 267 L C -0.877 176.316 176.870 0.539 0.000 1.024 267 L CA -0.501 54.582 54.840 0.405 0.000 0.826 267 L CB 0.890 43.041 42.059 0.153 0.000 1.211 267 L HN 0.343 nan 8.230 nan 0.000 0.422 268 V N 4.999 125.159 119.914 0.409 0.000 2.546 268 V HA 0.378 4.497 4.120 -0.000 0.000 0.284 268 V C -0.496 175.824 176.094 0.377 0.000 1.050 268 V CA -0.381 62.136 62.300 0.361 0.000 0.981 268 V CB 0.960 32.926 31.823 0.239 0.000 0.990 268 V HN 0.894 nan 8.190 nan 0.000 0.474 269 H N 2.480 121.661 119.070 0.185 0.000 3.038 269 H HA 0.509 5.065 4.556 -0.000 0.000 0.362 269 H C -1.546 173.754 175.328 -0.048 0.000 1.167 269 H CA -0.730 55.319 56.048 0.001 0.000 1.197 269 H CB 1.891 31.550 29.762 -0.172 0.000 1.840 269 H HN 0.632 nan 8.280 nan 0.000 0.540 270 D N 5.119 125.145 120.400 -0.623 0.000 2.453 270 D HA 0.230 4.870 4.640 -0.000 0.000 0.238 270 D C -2.048 173.762 176.300 -0.817 0.000 1.088 270 D CA -2.470 51.244 54.000 -0.476 0.000 0.854 270 D CB 2.053 42.733 40.800 -0.200 0.000 1.076 270 D HN 0.414 nan 8.370 nan 0.000 0.533 271 P HA -0.014 nan 4.420 nan 0.000 0.245 271 P C 0.748 177.948 177.300 -0.167 0.000 1.212 271 P CA 0.270 63.129 63.100 -0.403 0.000 0.774 271 P CB 0.178 31.822 31.700 -0.094 0.000 0.999 272 S N -1.249 114.360 115.700 -0.152 0.000 2.528 272 S HA 0.111 4.581 4.470 -0.000 0.000 0.219 272 S C 1.046 175.591 174.600 -0.092 0.000 0.985 272 S CA -0.391 57.759 58.200 -0.083 0.000 0.914 272 S CB -0.498 62.668 63.200 -0.056 0.000 0.776 272 S HN 0.065 nan 8.310 nan 0.000 0.526 273 R N 2.594 123.006 120.500 -0.146 0.000 2.296 273 R HA 0.172 4.512 4.340 -0.000 0.000 0.323 273 R C -0.048 176.164 176.300 -0.146 0.000 1.067 273 R CA 0.278 56.269 56.100 -0.182 0.000 0.946 273 R CB 0.388 30.545 30.300 -0.238 0.000 0.991 273 R HN 0.440 nan 8.270 nan 0.000 0.448 274 D N 1.604 121.960 120.400 -0.073 0.000 2.339 274 D HA -0.057 4.583 4.640 -0.000 0.000 0.217 274 D C 0.268 176.605 176.300 0.062 0.000 1.050 274 D CA 0.444 54.450 54.000 0.009 0.000 0.856 274 D CB 0.210 41.053 40.800 0.071 0.000 0.922 274 D HN 0.632 nan 8.370 nan 0.000 0.518 275 H N -2.262 116.765 119.070 -0.071 0.000 3.016 275 H HA 0.364 4.920 4.556 -0.000 0.000 0.362 275 H C -1.311 173.986 175.328 -0.051 0.000 1.233 275 H CA -1.168 54.860 56.048 -0.032 0.000 1.124 275 H CB -0.049 29.754 29.762 0.067 0.000 1.850 275 H HN -0.236 nan 8.280 nan 0.000 0.549 276 F N 0.942 120.946 119.950 0.090 0.000 2.484 276 F HA 0.068 4.595 4.527 -0.000 0.000 0.360 276 F C 1.226 177.163 175.800 0.228 0.000 1.101 276 F CA -0.002 58.030 58.000 0.053 0.000 1.251 276 F CB 0.573 39.444 39.000 -0.215 0.000 1.132 276 F HN 0.582 nan 8.300 nan 0.000 0.570 277 E N 1.716 122.117 120.200 0.335 0.000 2.585 277 E HA 0.044 4.394 4.350 -0.000 0.000 0.252 277 E C 0.399 177.266 176.600 0.444 0.000 0.981 277 E CA 0.952 57.510 56.400 0.263 0.000 0.943 277 E CB 0.051 29.865 29.700 0.190 0.000 0.923 277 E HN 0.646 nan 8.360 nan 0.000 0.486 278 S N 2.196 118.071 115.700 0.291 0.000 2.765 278 S HA -0.227 4.243 4.470 -0.000 0.000 0.266 278 S C 0.007 174.422 174.600 -0.309 0.000 1.302 278 S CA 0.993 59.179 58.200 -0.023 0.000 1.274 278 S CB -1.892 61.169 63.200 -0.231 0.000 1.559 278 S HN 0.500 nan 8.310 nan 0.000 0.658 279 F N 1.481 121.608 119.950 0.296 0.000 2.532 279 F HA 0.343 4.870 4.527 -0.000 0.000 0.313 279 F C -1.422 174.477 175.800 0.166 0.000 1.301 279 F CA -1.833 56.288 58.000 0.201 0.000 1.154 279 F CB 0.877 39.985 39.000 0.180 0.000 1.335 279 F HN -0.009 nan 8.300 nan 0.000 0.542 280 P HA -0.130 nan 4.420 nan 0.000 0.230 280 P C 0.321 177.625 177.300 0.007 0.000 1.158 280 P CA 1.245 64.295 63.100 -0.083 0.000 0.769 280 P CB 0.295 31.881 31.700 -0.190 0.000 0.807 281 E N -0.482 119.766 120.200 0.080 0.000 2.499 281 E HA 0.226 4.576 4.350 -0.000 0.000 0.199 281 E C 0.335 176.991 176.600 0.094 0.000 1.016 281 E CA -0.200 56.241 56.400 0.069 0.000 0.933 281 E CB 0.282 30.014 29.700 0.054 0.000 1.050 281 E HN 0.332 nan 8.360 nan 0.000 0.462 282 I N 3.521 124.174 120.570 0.138 0.000 2.328 282 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 282 I C -2.127 174.063 176.117 0.121 0.000 1.012 282 I CA -2.323 59.046 61.300 0.115 0.000 1.195 282 I CB 1.373 39.436 38.000 0.105 0.000 1.350 282 I HN -0.219 nan 8.210 nan 0.000 0.464 283 P HA 0.135 nan 4.420 nan 0.000 0.241 283 P C -0.680 176.671 177.300 0.084 0.000 1.760 283 P CA 0.067 63.210 63.100 0.072 0.000 1.081 283 P CB 0.099 31.827 31.700 0.046 0.000 1.975 284 K N 2.150 122.624 120.400 0.124 0.000 2.572 284 K HA 0.357 4.677 4.320 -0.000 0.000 0.263 284 K C -1.029 175.606 176.600 0.058 0.000 0.932 284 K CA -0.766 55.607 56.287 0.143 0.000 0.838 284 K CB 2.148 34.787 32.500 0.232 0.000 1.366 284 K HN 0.139 nan 8.250 nan 0.000 0.425 285 K N 1.660 121.968 120.400 -0.154 0.000 2.400 285 K HA 0.638 4.958 4.320 -0.000 0.000 0.246 285 K C -2.908 173.246 176.600 -0.742 0.000 0.995 285 K CA -2.225 53.763 56.287 -0.497 0.000 0.840 285 K CB 1.800 34.170 32.500 -0.217 0.000 1.293 285 K HN 0.128 nan 8.250 nan 0.000 0.445 286 P HA 0.060 nan 4.420 nan 0.000 0.271 286 P C -1.308 175.921 177.300 -0.117 0.000 1.216 286 P CA 0.080 62.916 63.100 -0.439 0.000 0.776 286 P CB 0.448 32.010 31.700 -0.231 0.000 0.881 287 D N 2.499 122.866 120.400 -0.056 0.000 2.602 287 D HA 0.086 4.726 4.640 -0.000 0.000 0.245 287 D C 0.257 176.464 176.300 -0.155 0.000 1.325 287 D CA -0.564 53.389 54.000 -0.079 0.000 0.952 287 D CB 0.690 41.467 40.800 -0.038 0.000 1.317 287 D HN 0.130 nan 8.370 nan 0.000 0.577 288 F N 3.793 123.422 119.950 -0.536 0.000 2.043 288 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 288 F C 1.928 177.612 175.800 -0.194 0.000 1.121 288 F CA 1.670 59.361 58.000 -0.516 0.000 1.199 288 F CB 0.404 38.930 39.000 -0.790 0.000 0.968 288 F HN 0.373 nan 8.300 nan 0.000 0.478 289 E N 0.213 120.403 120.200 -0.017 0.000 2.153 289 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 289 E C 2.135 178.671 176.600 -0.107 0.000 0.988 289 E CA 1.117 57.491 56.400 -0.045 0.000 0.811 289 E CB -0.442 29.298 29.700 0.066 0.000 0.746 289 E HN 0.574 nan 8.360 nan 0.000 0.466 290 E N 0.600 120.748 120.200 -0.087 0.000 2.107 290 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 290 E C 2.009 178.555 176.600 -0.090 0.000 0.982 290 E CA 0.651 57.012 56.400 -0.065 0.000 0.809 290 E CB 0.029 29.713 29.700 -0.027 0.000 0.756 290 E HN 0.195 nan 8.360 nan 0.000 0.459 291 E N 1.519 121.643 120.200 -0.128 0.000 2.047 291 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 291 E C 2.120 178.604 176.600 -0.194 0.000 0.987 291 E CA 1.220 57.547 56.400 -0.122 0.000 0.799 291 E CB -0.121 29.512 29.700 -0.112 0.000 0.752 291 E HN 0.069 nan 8.360 nan 0.000 0.449 292 R N 0.227 120.533 120.500 -0.322 0.000 2.091 292 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 292 R C 2.532 178.718 176.300 -0.190 0.000 1.136 292 R CA 1.838 57.746 56.100 -0.319 0.000 0.959 292 R CB -0.261 29.780 30.300 -0.432 0.000 0.856 292 R HN 0.107 nan 8.270 nan 0.000 0.437 293 R N 0.407 120.821 120.500 -0.144 0.000 2.073 293 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 293 R C 2.391 178.640 176.300 -0.086 0.000 1.134 293 R CA 1.620 57.664 56.100 -0.092 0.000 0.952 293 R CB -0.268 29.994 30.300 -0.064 0.000 0.850 293 R HN 0.283 nan 8.270 nan 0.000 0.433 294 L N 0.313 121.484 121.223 -0.087 0.000 2.046 294 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 294 L C 2.474 179.281 176.870 -0.105 0.000 1.077 294 L CA 1.223 56.018 54.840 -0.076 0.000 0.747 294 L CB -0.384 41.641 42.059 -0.056 0.000 0.896 294 L HN 0.258 nan 8.230 nan 0.000 0.432 295 I N -0.192 120.290 120.570 -0.146 0.000 2.163 295 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 295 I C 2.462 178.474 176.117 -0.175 0.000 1.085 295 I CA 1.541 62.716 61.300 -0.209 0.000 1.347 295 I CB -0.258 37.569 38.000 -0.289 0.000 1.044 295 I HN 0.318 nan 8.210 nan 0.000 0.408 296 E N -0.493 119.624 120.200 -0.139 0.000 2.152 296 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 296 E C 2.052 178.613 176.600 -0.065 0.000 0.983 296 E CA 1.368 57.707 56.400 -0.102 0.000 0.818 296 E CB -0.080 29.567 29.700 -0.089 0.000 0.758 296 E HN 0.328 nan 8.360 nan 0.000 0.467 297 T N 0.243 114.763 114.554 -0.057 0.000 3.055 297 T HA 0.043 4.393 4.350 -0.000 0.000 0.265 297 T C 1.477 176.170 174.700 -0.012 0.000 1.111 297 T CA 0.414 62.497 62.100 -0.029 0.000 1.118 297 T CB 0.132 68.984 68.868 -0.026 0.000 0.909 297 T HN 0.019 nan 8.240 nan 0.000 0.501 298 L N 0.894 122.099 121.223 -0.030 0.000 2.640 298 L HA 0.332 4.672 4.340 -0.000 0.000 0.230 298 L C 0.829 177.722 176.870 0.039 0.000 1.123 298 L CA -0.177 54.661 54.840 -0.003 0.000 0.900 298 L CB 0.312 42.316 42.059 -0.091 0.000 1.146 298 L HN 0.247 nan 8.230 nan 0.000 0.484 299 S N -3.176 112.528 115.700 0.006 0.000 2.757 299 S HA 0.256 4.726 4.470 -0.000 0.000 0.285 299 S C -0.202 174.406 174.600 0.014 0.000 1.196 299 S CA -0.807 57.413 58.200 0.033 0.000 0.856 299 S CB 0.977 64.151 63.200 -0.043 0.000 1.212 299 S HN 0.076 nan 8.310 nan 0.000 0.516 300 N N 0.256 118.968 118.700 0.019 0.000 2.230 300 N HA 0.430 5.170 4.740 -0.000 0.000 0.202 300 N C 0.174 175.671 175.510 -0.022 0.000 1.119 300 N CA 0.081 53.138 53.050 0.011 0.000 0.851 300 N CB 0.554 39.069 38.487 0.046 0.000 0.990 300 N HN 0.780 nan 8.380 nan 0.000 0.497 301 A N 1.044 123.827 122.820 -0.062 0.000 2.407 301 A HA 0.282 4.602 4.320 -0.000 0.000 0.248 301 A C 0.017 177.542 177.584 -0.099 0.000 1.082 301 A CA 0.052 52.032 52.037 -0.094 0.000 0.785 301 A CB 0.460 19.362 19.000 -0.163 0.000 1.020 301 A HN -0.026 nan 8.150 nan 0.000 0.489 302 K N 1.705 122.049 120.400 -0.094 0.000 2.235 302 K HA 0.413 4.733 4.320 -0.000 0.000 0.266 302 K C -0.940 175.585 176.600 -0.125 0.000 0.980 302 K CA -0.657 55.575 56.287 -0.091 0.000 0.849 302 K CB 1.637 34.098 32.500 -0.065 0.000 1.098 302 K HN 0.331 nan 8.250 nan 0.000 0.445 303 V N 5.423 125.268 119.914 -0.115 0.000 2.387 303 V HA 0.102 4.222 4.120 -0.000 0.000 0.260 303 V C 1.607 177.666 176.094 -0.058 0.000 1.054 303 V CA -0.182 62.050 62.300 -0.112 0.000 0.967 303 V CB -0.222 31.534 31.823 -0.111 0.000 1.036 303 V HN 0.714 nan 8.190 nan 0.000 0.481 304 I N 1.910 122.409 120.570 -0.118 0.000 3.860 304 I HA 0.626 4.796 4.170 -0.000 0.000 0.319 304 I C 0.769 176.992 176.117 0.176 0.000 1.279 304 I CA 0.271 61.556 61.300 -0.025 0.000 1.220 304 I CB 0.384 38.322 38.000 -0.104 0.000 1.027 304 I HN 0.592 nan 8.210 nan 0.000 0.428 305 G N 0.215 109.181 108.800 0.276 0.000 2.616 305 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 305 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 305 G C -1.086 174.192 174.900 0.631 0.000 1.489 305 G CA -0.230 45.209 45.100 0.565 0.000 0.836 305 G HN 0.237 nan 8.290 nan 0.000 0.527 306 G N -1.297 107.814 108.800 0.517 0.000 2.437 306 G HA2 0.706 4.666 3.960 -0.000 0.000 0.319 306 G HA3 0.706 4.666 3.960 -0.000 0.000 0.319 306 G C -0.994 174.177 174.900 0.452 0.000 1.158 306 G CA -0.610 44.845 45.100 0.591 0.000 0.899 306 G HN 1.139 nan 8.290 nan 0.000 0.502 307 V N 0.339 120.554 119.914 0.502 0.000 2.760 307 V HA 0.734 4.854 4.120 -0.000 0.000 0.309 307 V C -0.242 176.067 176.094 0.358 0.000 1.077 307 V CA -0.760 61.745 62.300 0.341 0.000 0.910 307 V CB 1.896 33.883 31.823 0.274 0.000 1.008 307 V HN 1.173 nan 8.190 nan 0.000 0.424 308 S N 3.399 119.245 115.700 0.244 0.000 2.541 308 S HA 0.756 5.226 4.470 -0.000 0.000 0.280 308 S C -0.639 174.054 174.600 0.156 0.000 1.112 308 S CA -0.620 57.728 58.200 0.246 0.000 0.925 308 S CB 2.038 65.408 63.200 0.283 0.000 1.067 308 S HN 0.349 nan 8.310 nan 0.000 0.479 309 L N 1.378 122.689 121.223 0.148 0.000 2.664 309 L HA 0.402 4.742 4.340 -0.000 0.000 0.233 309 L C -0.139 176.811 176.870 0.133 0.000 1.113 309 L CA 0.163 55.105 54.840 0.170 0.000 0.896 309 L CB -0.434 41.743 42.059 0.197 0.000 1.163 309 L HN 0.912 nan 8.230 nan 0.000 0.497 310 N N -0.510 118.248 118.700 0.098 0.000 2.839 310 N HA 0.516 5.256 4.740 -0.000 0.000 0.230 310 N C -0.246 175.298 175.510 0.056 0.000 1.388 310 N CA 0.064 53.151 53.050 0.063 0.000 0.747 310 N CB 0.463 38.974 38.487 0.040 0.000 1.411 310 N HN 0.070 nan 8.380 nan 0.000 0.556 311 G N -0.572 108.265 108.800 0.062 0.000 2.895 311 G HA2 0.388 4.348 3.960 -0.000 0.000 0.686 311 G HA3 0.388 4.348 3.960 -0.000 0.000 0.686 311 G C 0.016 174.984 174.900 0.114 0.000 1.108 311 G CA -0.483 44.654 45.100 0.062 0.000 0.761 311 G HN 0.821 nan 8.290 nan 0.000 0.611 312 G N -0.097 108.736 108.800 0.054 0.000 2.543 312 G HA2 1.104 5.064 3.960 -0.000 0.000 0.290 312 G HA3 1.104 5.064 3.960 -0.000 0.000 0.290 312 G C -0.241 174.736 174.900 0.128 0.000 1.310 312 G CA -0.064 45.017 45.100 -0.032 0.000 1.025 312 G HN 2.013 nan 8.290 nan 0.000 0.502 313 F N -3.057 116.849 119.950 -0.074 0.000 2.719 313 F HA 0.605 5.132 4.527 -0.000 0.000 0.309 313 F C -0.736 174.998 175.800 -0.110 0.000 1.138 313 F CA -1.442 56.516 58.000 -0.069 0.000 0.943 313 F CB 1.487 40.470 39.000 -0.028 0.000 1.304 313 F HN 0.563 nan 8.300 nan 0.000 0.445 314 E N 0.895 121.155 120.200 0.100 0.000 2.313 314 E HA 0.530 4.880 4.350 -0.000 0.000 0.276 314 E C -0.998 175.623 176.600 0.036 0.000 1.031 314 E CA -0.005 56.401 56.400 0.009 0.000 0.857 314 E CB 1.203 30.925 29.700 0.037 0.000 1.040 314 E HN 0.879 nan 8.360 nan 0.000 0.408 315 T N 1.990 116.525 114.554 -0.032 0.000 2.927 315 T HA -0.012 4.338 4.350 -0.000 0.000 0.350 315 T C -0.080 174.619 174.700 -0.001 0.000 1.746 315 T CA -0.296 61.823 62.100 0.031 0.000 1.081 315 T CB 0.655 69.555 68.868 0.054 0.000 1.551 315 T HN 0.648 nan 8.240 nan 0.000 0.489 316 D N 2.222 122.652 120.400 0.050 0.000 2.224 316 D HA 0.001 4.641 4.640 -0.000 0.000 0.205 316 D C 0.966 177.276 176.300 0.017 0.000 0.965 316 D CA 0.390 54.405 54.000 0.025 0.000 0.852 316 D CB 0.089 40.911 40.800 0.037 0.000 0.947 316 D HN 0.441 nan 8.370 nan 0.000 0.494 317 L N 1.636 122.893 121.223 0.057 0.000 2.436 317 L HA 0.238 4.578 4.340 -0.000 0.000 0.265 317 L C -1.964 174.863 176.870 -0.071 0.000 1.168 317 L CA -1.831 53.042 54.840 0.055 0.000 0.815 317 L CB 0.347 42.522 42.059 0.194 0.000 1.109 317 L HN -0.129 nan 8.230 nan 0.000 0.462 318 P HA 0.101 nan 4.420 nan 0.000 0.275 318 P C -0.975 176.032 177.300 -0.488 0.000 1.228 318 P CA -0.223 62.661 63.100 -0.361 0.000 0.786 318 P CB 0.984 32.389 31.700 -0.492 0.000 0.927 319 V N 4.173 123.758 119.914 -0.548 0.000 2.311 319 V HA 0.225 4.345 4.120 -0.000 0.000 0.275 319 V C -0.255 175.596 176.094 -0.405 0.000 1.022 319 V CA -0.449 61.563 62.300 -0.479 0.000 0.830 319 V CB -0.378 31.031 31.823 -0.689 0.000 1.012 319 V HN 0.377 nan 8.190 nan 0.000 0.452 320 Y N 2.021 122.301 120.300 -0.032 0.000 2.335 320 Y HA 0.504 5.054 4.550 -0.000 0.000 0.323 320 Y C 0.444 176.317 175.900 -0.044 0.000 1.224 320 Y CA -0.926 57.148 58.100 -0.043 0.000 1.241 320 Y CB 0.912 39.332 38.460 -0.066 0.000 1.235 320 Y HN 0.584 nan 8.280 nan 0.000 0.492 321 D N 3.282 123.758 120.400 0.127 0.000 2.349 321 D HA 0.244 4.884 4.640 -0.000 0.000 0.232 321 D C -2.111 174.176 176.300 -0.022 0.000 1.071 321 D CA -2.765 51.274 54.000 0.065 0.000 0.832 321 D CB 1.704 42.555 40.800 0.084 0.000 1.086 321 D HN 0.190 nan 8.370 nan 0.000 0.504 322 P HA 0.004 nan 4.420 nan 0.000 0.242 322 P C 0.481 177.474 177.300 -0.512 0.000 1.197 322 P CA 0.309 63.178 63.100 -0.385 0.000 0.765 322 P CB -0.058 31.333 31.700 -0.516 0.000 0.936 323 F N -0.854 119.090 119.950 -0.011 0.000 2.695 323 F HA 0.239 4.766 4.527 -0.000 0.000 0.303 323 F C 1.074 176.865 175.800 -0.014 0.000 1.091 323 F CA -0.493 57.502 58.000 -0.009 0.000 1.300 323 F CB -0.313 38.687 39.000 0.001 0.000 1.071 323 F HN -0.116 nan 8.300 nan 0.000 0.578 324 N N 0.768 119.523 118.700 0.093 0.000 2.422 324 N HA 0.019 4.759 4.740 -0.000 0.000 0.266 324 N C 1.280 176.798 175.510 0.013 0.000 1.007 324 N CA 0.426 53.512 53.050 0.061 0.000 0.941 324 N CB 1.348 39.871 38.487 0.062 0.000 1.115 324 N HN 0.180 nan 8.380 nan 0.000 0.492 325 T N 0.371 114.933 114.554 0.013 0.000 2.915 325 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 325 T C 0.798 175.486 174.700 -0.020 0.000 1.071 325 T CA 1.055 63.147 62.100 -0.013 0.000 1.132 325 T CB 0.028 68.891 68.868 -0.008 0.000 0.878 325 T HN 0.364 nan 8.240 nan 0.000 0.479 326 D N 1.723 122.123 120.400 0.001 0.000 2.117 326 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 326 D C 1.856 178.159 176.300 0.006 0.000 0.982 326 D CA 1.156 55.162 54.000 0.010 0.000 0.828 326 D CB -0.456 40.360 40.800 0.027 0.000 0.967 326 D HN 0.400 nan 8.370 nan 0.000 0.464 327 D N 0.454 120.865 120.400 0.018 0.000 2.117 327 D HA -0.078 4.561 4.640 -0.000 0.000 0.197 327 D C 2.365 178.547 176.300 -0.196 0.000 0.987 327 D CA 0.374 54.382 54.000 0.012 0.000 0.829 327 D CB -0.363 40.511 40.800 0.124 0.000 0.961 327 D HN 0.199 nan 8.370 nan 0.000 0.460 328 L N 0.824 121.943 121.223 -0.172 0.000 2.012 328 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 328 L C 1.997 178.758 176.870 -0.183 0.000 1.073 328 L CA 1.195 55.897 54.840 -0.230 0.000 0.748 328 L CB -0.369 41.579 42.059 -0.185 0.000 0.891 328 L HN -0.042 nan 8.230 nan 0.000 0.431 329 D N -0.233 120.105 120.400 -0.103 0.000 2.149 329 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 329 D C 1.177 177.446 176.300 -0.052 0.000 0.990 329 D CA 0.758 54.724 54.000 -0.058 0.000 0.839 329 D CB -0.053 40.732 40.800 -0.024 0.000 0.948 329 D HN 0.431 nan 8.370 nan 0.000 0.460 333 E N 1.272 121.519 120.200 0.078 0.000 2.070 333 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 333 E C 1.938 178.605 176.600 0.111 0.000 1.004 333 E CA 2.324 58.774 56.400 0.083 0.000 0.805 333 E CB -0.212 29.526 29.700 0.063 0.000 0.744 333 E HN 0.371 nan 8.360 nan 0.000 0.451 334 R N -0.005 120.574 120.500 0.131 0.000 2.120 334 R HA 0.127 4.467 4.340 -0.000 0.000 0.234 334 R C 1.706 178.105 176.300 0.165 0.000 1.123 334 R CA 0.660 56.853 56.100 0.156 0.000 0.975 334 R CB -0.425 29.988 30.300 0.189 0.000 0.866 334 R HN 0.394 nan 8.270 nan 0.000 0.446 338 W N 0.000 121.311 121.300 0.019 0.000 2.388 338 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 338 W CA 0.000 57.352 57.345 0.011 0.000 1.226 338 W CB 0.000 29.465 29.460 0.008 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.535