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 1kbq_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRRALIVLAH SERTSFNYAM KEAAAAALKK KGWEVVESDL YAMNFNPIIS DATA SEQUENCE RKDITGKLKD PANFQYPAES VLAYKEGHLS PDIVAEQKKL EAADLVIFQF DATA SEQUENCE PLQWFGVPAI LKGWFERVFI GEFAYTYAAM YDKGPFRSKK AVLSITTGGS DATA SEQUENCE GSMYSLQGIH GDMNVILWPI QSGILHFCGF QVLEPQLTYS IGHTPADARI DATA SEQUENCE QILEGWKKRL ENIWDETPLY FAPSSLFDLN FQAGFLMKKE VQDEEKNKKF DATA SEQUENCE GLSVGHHLGK SIPTDNQIKA RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 173.932 174.900 -1.614 0.000 0.946 2 G CA 0.000 44.477 45.100 -1.038 0.000 0.502 3 R N -1.918 118.029 120.500 -0.921 0.000 4.218 3 R HA -0.067 4.272 4.340 -0.002 0.000 0.270 3 R C -0.656 175.458 176.300 -0.310 0.000 0.241 3 R CA -0.101 55.553 56.100 -0.743 0.000 0.931 3 R CB -0.527 29.074 30.300 -1.164 0.000 1.185 3 R HN 0.663 nan 8.270 nan 0.000 0.462 4 R N 0.128 120.588 120.500 -0.066 0.000 2.514 4 R HA 0.763 5.102 4.340 -0.002 0.000 0.301 4 R C -0.946 175.545 176.300 0.317 0.000 0.962 4 R CA -0.387 55.803 56.100 0.150 0.000 0.882 4 R CB 2.160 32.496 30.300 0.060 0.000 1.143 4 R HN 0.585 nan 8.270 nan 0.000 0.452 5 A N 2.967 125.940 122.820 0.255 0.000 2.386 5 A HA 0.602 4.921 4.320 -0.002 0.000 0.311 5 A C -1.483 176.101 177.584 0.000 0.000 1.068 5 A CA -0.678 51.409 52.037 0.084 0.000 0.743 5 A CB 1.472 20.375 19.000 -0.161 0.000 1.258 5 A HN 0.550 nan 8.150 nan 0.000 0.429 6 L N 2.660 123.858 121.223 -0.041 0.000 2.333 6 L HA 0.755 5.094 4.340 -0.002 0.000 0.280 6 L C -1.283 175.471 176.870 -0.192 0.000 1.004 6 L CA -0.250 54.542 54.840 -0.081 0.000 0.820 6 L CB 1.183 43.222 42.059 -0.033 0.000 1.247 6 L HN 0.570 nan 8.230 nan 0.000 0.416 7 I N 6.021 126.471 120.570 -0.201 0.000 2.354 7 I HA 0.353 4.522 4.170 -0.002 0.000 0.286 7 I C -0.729 175.210 176.117 -0.296 0.000 1.007 7 I CA -0.838 60.314 61.300 -0.246 0.000 1.167 7 I CB 1.720 39.612 38.000 -0.180 0.000 1.320 7 I HN 0.269 nan 8.210 nan 0.000 0.458 8 V N 7.207 126.852 119.914 -0.448 0.000 2.364 8 V HA 0.285 4.404 4.120 -0.002 0.000 0.272 8 V C -0.144 175.800 176.094 -0.251 0.000 1.036 8 V CA -0.506 61.498 62.300 -0.492 0.000 0.880 8 V CB 1.412 32.726 31.823 -0.849 0.000 0.991 8 V HN 0.425 nan 8.190 nan 0.000 0.460 9 L N 5.253 126.372 121.223 -0.173 0.000 2.307 9 L HA 0.850 5.189 4.340 -0.002 0.000 0.284 9 L C 0.313 177.202 176.870 0.031 0.000 1.023 9 L CA -0.141 54.685 54.840 -0.022 0.000 0.810 9 L CB 1.583 43.649 42.059 0.012 0.000 1.231 9 L HN 0.644 nan 8.230 nan 0.000 0.423 10 A N 4.770 127.672 122.820 0.137 0.000 3.064 10 A HA 0.520 4.839 4.320 -0.002 0.000 0.339 10 A C -0.944 176.834 177.584 0.322 0.000 1.078 10 A CA -0.319 51.834 52.037 0.193 0.000 0.869 10 A CB -0.535 18.506 19.000 0.068 0.000 1.067 10 A HN 0.763 nan 8.150 nan 0.000 0.480 11 H N 0.558 119.778 119.070 0.251 0.000 3.026 11 H HA 0.265 4.820 4.556 -0.001 0.000 0.352 11 H C 0.755 175.934 175.328 -0.249 0.000 1.090 11 H CA 0.310 56.374 56.048 0.027 0.000 1.268 11 H CB 2.447 32.230 29.762 0.035 0.000 1.816 11 H HN 0.433 nan 8.280 nan 0.000 0.518 12 S N 2.532 117.798 115.700 -0.724 0.000 2.489 12 S HA 0.035 4.504 4.470 -0.002 0.000 0.228 12 S C 0.153 174.643 174.600 -0.182 0.000 0.995 12 S CA 0.174 57.881 58.200 -0.822 0.000 0.934 12 S CB 0.292 62.792 63.200 -1.167 0.000 0.771 12 S HN 0.469 nan 8.310 nan 0.000 0.522 13 E N 1.581 121.845 120.200 0.107 0.000 2.166 13 E HA 0.377 4.726 4.350 -0.002 0.000 0.275 13 E C 0.015 176.508 176.600 -0.179 0.000 0.941 13 E CA -0.472 55.907 56.400 -0.034 0.000 0.784 13 E CB 1.357 31.066 29.700 0.015 0.000 1.115 13 E HN 0.316 nan 8.360 nan 0.000 0.399 14 R N 0.063 120.355 120.500 -0.347 0.000 2.307 14 R HA -0.020 4.319 4.340 -0.002 0.000 0.199 14 R C 1.673 177.730 176.300 -0.405 0.000 1.000 14 R CA 0.858 56.487 56.100 -0.784 0.000 1.023 14 R CB -0.601 29.109 30.300 -0.983 0.000 0.908 14 R HN 0.497 nan 8.270 nan 0.000 0.473 15 T N -2.545 111.882 114.554 -0.212 0.000 3.107 15 T HA 0.095 4.444 4.350 -0.002 0.000 0.249 15 T C 0.869 175.521 174.700 -0.080 0.000 1.096 15 T CA -0.090 61.947 62.100 -0.106 0.000 1.012 15 T CB -0.123 68.699 68.868 -0.076 0.000 0.977 15 T HN 0.195 nan 8.240 nan 0.000 0.527 16 S N 0.315 115.918 115.700 -0.162 0.000 2.614 16 S HA 0.387 4.856 4.470 -0.002 0.000 0.265 16 S C 0.635 175.170 174.600 -0.107 0.000 1.303 16 S CA -0.836 57.224 58.200 -0.232 0.000 1.000 16 S CB 0.357 63.042 63.200 -0.857 0.000 0.935 16 S HN 0.155 nan 8.310 nan 0.000 0.551 17 F N 1.533 121.374 119.950 -0.182 0.000 2.325 17 F HA 0.015 4.541 4.527 -0.001 0.000 0.299 17 F C 2.116 177.833 175.800 -0.137 0.000 1.090 17 F CA 1.210 59.136 58.000 -0.122 0.000 1.392 17 F CB -0.493 38.440 39.000 -0.111 0.000 1.053 17 F HN 0.637 nan 8.300 nan 0.000 0.521 18 N N -0.623 117.973 118.700 -0.173 0.000 2.120 18 N HA -0.261 4.478 4.740 -0.002 0.000 0.188 18 N C 1.851 177.247 175.510 -0.191 0.000 1.024 18 N CA 1.490 54.431 53.050 -0.182 0.000 0.852 18 N CB -0.610 37.831 38.487 -0.076 0.000 1.003 18 N HN 0.391 nan 8.380 nan 0.000 0.424 19 Y N 1.710 121.835 120.300 -0.290 0.000 2.242 19 Y HA -0.108 4.442 4.550 0.001 0.000 0.291 19 Y C 2.347 178.118 175.900 -0.214 0.000 1.137 19 Y CA 1.446 59.426 58.100 -0.201 0.000 1.181 19 Y CB -0.380 37.974 38.460 -0.177 0.000 0.989 19 Y HN 0.049 nan 8.280 nan 0.000 0.527 20 A N -0.097 122.589 122.820 -0.224 0.000 1.933 20 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 20 A C 2.195 179.535 177.584 -0.405 0.000 1.175 20 A CA 1.816 53.662 52.037 -0.319 0.000 0.628 20 A CB -0.633 18.139 19.000 -0.381 0.000 0.814 20 A HN 0.455 nan 8.150 nan 0.000 0.444 21 M N -0.352 118.943 119.600 -0.509 0.000 2.159 21 M HA -0.105 4.374 4.480 -0.002 0.000 0.263 21 M C 2.123 178.361 176.300 -0.104 0.000 1.063 21 M CA 1.543 56.650 55.300 -0.323 0.000 1.110 21 M CB -0.875 31.482 32.600 -0.405 0.000 1.374 21 M HN 0.457 nan 8.290 nan 0.000 0.411 22 K N 0.511 120.778 120.400 -0.221 0.000 2.057 22 K HA -0.152 4.167 4.320 -0.002 0.000 0.206 22 K C 1.684 178.120 176.600 -0.273 0.000 1.050 22 K CA 1.198 57.354 56.287 -0.218 0.000 0.935 22 K CB 0.006 32.319 32.500 -0.311 0.000 0.715 22 K HN 0.212 nan 8.250 nan 0.000 0.439 23 E N 0.606 120.574 120.200 -0.387 0.000 2.077 23 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 23 E C 1.978 178.456 176.600 -0.203 0.000 0.989 23 E CA 1.142 57.352 56.400 -0.317 0.000 0.800 23 E CB -0.310 29.195 29.700 -0.325 0.000 0.746 23 E HN 0.386 nan 8.360 nan 0.000 0.452 24 A N 1.638 124.357 122.820 -0.168 0.000 1.883 24 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 24 A C 2.457 179.918 177.584 -0.206 0.000 1.186 24 A CA 2.462 54.421 52.037 -0.131 0.000 0.624 24 A CB -0.756 18.217 19.000 -0.046 0.000 0.822 24 A HN 0.283 nan 8.150 nan 0.000 0.444 25 A N -0.165 122.522 122.820 -0.223 0.000 1.883 25 A HA 0.082 4.401 4.320 -0.002 0.000 0.217 25 A C 2.558 179.940 177.584 -0.337 0.000 1.186 25 A CA 2.529 54.326 52.037 -0.399 0.000 0.624 25 A CB -1.193 17.671 19.000 -0.227 0.000 0.822 25 A HN 1.179 nan 8.150 nan 0.000 0.444 26 A N -0.275 122.400 122.820 -0.242 0.000 1.883 26 A HA 0.112 4.431 4.320 -0.002 0.000 0.217 26 A C 2.539 180.020 177.584 -0.172 0.000 1.186 26 A CA 2.415 54.332 52.037 -0.201 0.000 0.624 26 A CB -1.109 17.791 19.000 -0.166 0.000 0.822 26 A HN 1.120 nan 8.150 nan 0.000 0.444 27 A N -0.190 122.534 122.820 -0.160 0.000 1.858 27 A HA 0.160 4.479 4.320 -0.002 0.000 0.216 27 A C 2.557 180.062 177.584 -0.130 0.000 1.190 27 A CA 2.264 54.228 52.037 -0.121 0.000 0.617 27 A CB -1.182 17.755 19.000 -0.105 0.000 0.827 27 A HN 1.128 nan 8.150 nan 0.000 0.443 28 A N -0.759 121.949 122.820 -0.186 0.000 1.883 28 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 28 A C 2.065 179.539 177.584 -0.183 0.000 1.186 28 A CA 1.875 53.795 52.037 -0.194 0.000 0.624 28 A CB -0.589 18.237 19.000 -0.291 0.000 0.822 28 A HN 0.405 nan 8.150 nan 0.000 0.444 29 L N -0.253 120.804 121.223 -0.278 0.000 2.027 29 L HA -0.113 4.226 4.340 -0.002 0.000 0.206 29 L C 2.374 179.252 176.870 0.014 0.000 1.074 29 L CA 2.073 56.722 54.840 -0.317 0.000 0.745 29 L CB -0.767 40.942 42.059 -0.584 0.000 0.898 29 L HN 0.368 nan 8.230 nan 0.000 0.433 30 K N -0.703 119.687 120.400 -0.017 0.000 2.097 30 K HA -0.217 4.102 4.320 -0.002 0.000 0.206 30 K C 2.114 178.742 176.600 0.046 0.000 1.049 30 K CA 1.194 57.505 56.287 0.039 0.000 0.933 30 K CB -0.147 32.349 32.500 -0.007 0.000 0.717 30 K HN 0.167 nan 8.250 nan 0.000 0.442 31 K N 1.029 121.438 120.400 0.014 0.000 2.147 31 K HA -0.108 4.211 4.320 -0.002 0.000 0.205 31 K C 1.103 177.728 176.600 0.042 0.000 1.049 31 K CA 1.102 57.396 56.287 0.011 0.000 0.936 31 K CB 0.280 32.771 32.500 -0.016 0.000 0.722 31 K HN -0.084 nan 8.250 nan 0.000 0.446 32 K N -0.659 119.803 120.400 0.104 0.000 2.437 32 K HA 0.093 4.412 4.320 -0.002 0.000 0.198 32 K C 0.667 177.329 176.600 0.103 0.000 1.024 32 K CA 0.720 57.088 56.287 0.136 0.000 1.148 32 K CB 0.965 33.613 32.500 0.246 0.000 0.860 32 K HN 0.401 nan 8.250 nan 0.000 0.515 33 G N 0.991 109.844 108.800 0.087 0.000 2.141 33 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.242 33 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.242 33 G C -0.437 174.457 174.900 -0.009 0.000 0.982 33 G CA -0.281 44.821 45.100 0.003 0.000 0.662 33 G HN 0.201 nan 8.290 nan 0.000 0.527 34 W N 0.902 122.147 121.300 -0.092 0.000 2.237 34 W HA 0.574 5.229 4.660 -0.009 0.000 0.335 34 W C 0.751 177.219 176.519 -0.086 0.000 1.230 34 W CA -0.396 56.887 57.345 -0.104 0.000 1.253 34 W CB 0.629 30.021 29.460 -0.114 0.000 1.129 34 W HN 0.240 nan 8.180 nan 0.000 0.590 35 E N 1.623 121.930 120.200 0.177 0.000 2.174 35 E HA 0.406 4.755 4.350 -0.002 0.000 0.282 35 E C -1.485 175.182 176.600 0.111 0.000 0.992 35 E CA -0.352 56.102 56.400 0.091 0.000 0.803 35 E CB 1.008 30.734 29.700 0.042 0.000 1.090 35 E HN 0.259 nan 8.360 nan 0.000 0.396 36 V N 5.310 125.254 119.914 0.050 0.000 2.409 36 V HA 0.301 4.420 4.120 -0.002 0.000 0.291 36 V C -0.153 175.935 176.094 -0.011 0.000 1.020 36 V CA -0.774 61.528 62.300 0.003 0.000 0.848 36 V CB 1.537 33.328 31.823 -0.054 0.000 0.990 36 V HN 0.546 nan 8.190 nan 0.000 0.430 37 V N 4.500 124.407 119.914 -0.012 0.000 2.769 37 V HA 0.572 4.691 4.120 -0.002 0.000 0.312 37 V C -0.148 175.923 176.094 -0.040 0.000 1.058 37 V CA -0.622 61.673 62.300 -0.008 0.000 0.952 37 V CB 2.220 34.055 31.823 0.020 0.000 1.019 37 V HN 0.941 nan 8.190 nan 0.000 0.445 38 E N 1.036 121.216 120.200 -0.034 0.000 2.299 38 E HA 0.648 4.997 4.350 -0.002 0.000 0.265 38 E C -1.234 175.338 176.600 -0.047 0.000 0.911 38 E CA -0.643 55.720 56.400 -0.062 0.000 0.789 38 E CB 2.194 31.861 29.700 -0.056 0.000 1.246 38 E HN 0.520 nan 8.360 nan 0.000 0.427 39 S N 1.560 117.196 115.700 -0.105 0.000 2.279 39 S HA 0.078 4.547 4.470 -0.002 0.000 0.176 39 S C -1.306 173.202 174.600 -0.154 0.000 1.554 39 S CA -0.624 57.502 58.200 -0.123 0.000 1.242 39 S CB 0.324 63.392 63.200 -0.220 0.000 1.163 39 S HN 0.431 nan 8.310 nan 0.000 0.449 40 D N 3.403 123.778 120.400 -0.041 0.000 2.435 40 D HA 0.178 4.817 4.640 -0.002 0.000 0.230 40 D C 1.312 177.636 176.300 0.041 0.000 1.215 40 D CA -0.318 53.697 54.000 0.025 0.000 0.947 40 D CB 0.299 41.160 40.800 0.101 0.000 1.048 40 D HN 0.395 nan 8.370 nan 0.000 0.512 41 L N 3.014 124.216 121.223 -0.035 0.000 2.043 41 L HA -0.256 4.083 4.340 -0.002 0.000 0.212 41 L C 1.718 178.625 176.870 0.061 0.000 1.075 41 L CA 1.184 56.000 54.840 -0.039 0.000 0.752 41 L CB -0.546 41.390 42.059 -0.204 0.000 0.891 41 L HN 0.452 nan 8.230 nan 0.000 0.432 42 Y N -0.097 120.245 120.300 0.070 0.000 2.220 42 Y HA -0.155 4.394 4.550 -0.002 0.000 0.291 42 Y C 2.685 178.632 175.900 0.078 0.000 1.129 42 Y CA 1.205 59.353 58.100 0.080 0.000 1.161 42 Y CB -0.474 38.026 38.460 0.066 0.000 0.997 42 Y HN 0.103 nan 8.280 nan 0.000 0.522 43 A N -0.161 122.801 122.820 0.237 0.000 1.933 43 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 43 A C 2.076 179.738 177.584 0.130 0.000 1.175 43 A CA 1.863 53.993 52.037 0.155 0.000 0.628 43 A CB -0.733 18.347 19.000 0.134 0.000 0.814 43 A HN 0.476 nan 8.150 nan 0.000 0.444 44 M N -1.373 118.311 119.600 0.139 0.000 2.618 44 M HA 0.036 4.515 4.480 -0.002 0.000 0.240 44 M C 0.773 177.158 176.300 0.143 0.000 1.123 44 M CA 0.621 56.008 55.300 0.144 0.000 1.060 44 M CB -0.221 32.490 32.600 0.184 0.000 1.535 44 M HN 0.549 nan 8.290 nan 0.000 0.507 45 N N 0.805 119.581 118.700 0.128 0.000 2.735 45 N HA -0.244 4.495 4.740 -0.002 0.000 0.248 45 N C -0.579 174.978 175.510 0.077 0.000 1.083 45 N CA 0.104 53.204 53.050 0.083 0.000 0.703 45 N CB -1.550 36.974 38.487 0.061 0.000 1.005 45 N HN 0.351 nan 8.380 nan 0.000 0.550 46 F N 1.570 121.507 119.950 -0.021 0.000 2.623 46 F HA 0.054 4.581 4.527 -0.000 0.000 0.383 46 F C 1.101 176.888 175.800 -0.021 0.000 1.077 46 F CA 0.281 58.281 58.000 0.001 0.000 1.268 46 F CB 0.218 39.234 39.000 0.027 0.000 1.053 46 F HN 0.301 nan 8.300 nan 0.000 0.571 47 N N 7.953 126.129 118.700 -0.873 0.000 2.401 47 N HA 0.199 4.938 4.740 -0.002 0.000 0.255 47 N C -2.058 172.994 175.510 -0.763 0.000 1.110 47 N CA -1.520 51.162 53.050 -0.612 0.000 0.949 47 N CB 0.907 39.120 38.487 -0.457 0.000 1.110 47 N HN 0.362 nan 8.380 nan 0.000 0.490 48 P HA 0.178 nan 4.420 nan 0.000 0.268 48 P C -0.245 177.043 177.300 -0.020 0.000 1.329 48 P CA 0.154 63.266 63.100 0.021 0.000 0.899 48 P CB 0.312 32.088 31.700 0.127 0.000 1.378 49 I N 1.111 121.627 120.570 -0.089 0.000 2.307 49 I HA 0.262 4.431 4.170 -0.002 0.000 0.289 49 I C 0.865 176.936 176.117 -0.077 0.000 1.021 49 I CA -1.103 60.154 61.300 -0.070 0.000 1.224 49 I CB 1.304 39.266 38.000 -0.063 0.000 1.376 49 I HN -0.231 nan 8.210 nan 0.000 0.470 50 I N 6.452 126.958 120.570 -0.107 0.000 2.683 50 I HA -0.025 4.144 4.170 -0.002 0.000 0.286 50 I C 0.630 176.711 176.117 -0.059 0.000 1.175 50 I CA 1.128 62.322 61.300 -0.178 0.000 1.429 50 I CB 0.447 38.152 38.000 -0.493 0.000 1.371 50 I HN 0.806 nan 8.210 nan 0.000 0.569 51 S N 5.869 121.640 115.700 0.118 0.000 2.636 51 S HA 0.376 4.845 4.470 -0.002 0.000 0.268 51 S C 0.514 175.197 174.600 0.140 0.000 1.159 51 S CA -1.080 57.183 58.200 0.105 0.000 0.815 51 S CB 1.277 64.467 63.200 -0.015 0.000 1.130 51 S HN 0.683 nan 8.310 nan 0.000 0.471 52 R N 0.767 121.087 120.500 -0.301 0.000 2.241 52 R HA 0.065 4.404 4.340 -0.002 0.000 0.224 52 R C 1.038 177.255 176.300 -0.138 0.000 1.101 52 R CA 0.821 56.588 56.100 -0.554 0.000 0.995 52 R CB -0.596 29.049 30.300 -1.090 0.000 0.870 52 R HN 0.547 nan 8.270 nan 0.000 0.463 53 K N 0.999 121.353 120.400 -0.078 0.000 2.442 53 K HA -0.071 4.248 4.320 -0.002 0.000 0.198 53 K C 0.571 177.187 176.600 0.026 0.000 1.042 53 K CA 0.863 57.133 56.287 -0.028 0.000 0.958 53 K CB 0.060 32.538 32.500 -0.037 0.000 0.766 53 K HN 0.244 nan 8.250 nan 0.000 0.474 54 D N 0.685 121.138 120.400 0.088 0.000 2.348 54 D HA -0.021 4.618 4.640 -0.002 0.000 0.216 54 D C 0.134 176.477 176.300 0.071 0.000 0.970 54 D CA 0.711 54.777 54.000 0.111 0.000 0.889 54 D CB 0.090 41.038 40.800 0.248 0.000 0.912 54 D HN 0.102 nan 8.370 nan 0.000 0.524 55 I N 0.333 120.949 120.570 0.078 0.000 2.330 55 I HA 0.069 4.238 4.170 -0.002 0.000 0.289 55 I C 1.475 177.669 176.117 0.127 0.000 1.001 55 I CA -0.086 61.275 61.300 0.101 0.000 1.193 55 I CB 2.019 40.106 38.000 0.145 0.000 1.345 55 I HN -0.325 nan 8.210 nan 0.000 0.461 56 T N 3.712 118.363 114.554 0.163 0.000 2.851 56 T HA 0.036 4.385 4.350 -0.002 0.000 0.262 56 T C 1.251 175.997 174.700 0.075 0.000 1.043 56 T CA 1.075 63.241 62.100 0.110 0.000 1.140 56 T CB -0.145 68.784 68.868 0.102 0.000 0.872 56 T HN 0.778 nan 8.240 nan 0.000 0.446 57 G N 1.305 110.165 108.800 0.100 0.000 2.486 57 G HA2 0.355 4.314 3.960 -0.002 0.000 0.272 57 G HA3 0.355 4.314 3.960 -0.002 0.000 0.272 57 G C -0.554 174.292 174.900 -0.091 0.000 1.426 57 G CA -0.537 44.425 45.100 -0.229 0.000 1.058 57 G HN 0.215 nan 8.290 nan 0.000 0.531 58 K N -0.513 119.802 120.400 -0.142 0.000 2.172 58 K HA 0.473 4.792 4.320 -0.002 0.000 0.276 58 K C 0.175 176.789 176.600 0.022 0.000 1.013 58 K CA -0.236 56.026 56.287 -0.041 0.000 0.913 58 K CB 1.448 33.917 32.500 -0.051 0.000 1.055 58 K HN 0.252 nan 8.250 nan 0.000 0.461 59 L N 2.068 123.335 121.223 0.073 0.000 2.472 59 L HA 0.163 4.502 4.340 -0.002 0.000 0.260 59 L C 1.644 178.565 176.870 0.085 0.000 1.209 59 L CA -0.325 54.589 54.840 0.124 0.000 0.817 59 L CB 0.352 42.520 42.059 0.180 0.000 1.106 59 L HN 0.627 nan 8.230 nan 0.000 0.479 60 K N 0.433 120.883 120.400 0.084 0.000 2.044 60 K HA -0.076 4.243 4.320 -0.002 0.000 0.204 60 K C 0.412 177.042 176.600 0.050 0.000 1.049 60 K CA 1.408 57.727 56.287 0.053 0.000 0.945 60 K CB 0.158 32.680 32.500 0.038 0.000 0.724 60 K HN 0.521 nan 8.250 nan 0.000 0.440 61 D N 0.078 120.518 120.400 0.066 0.000 2.443 61 D HA 0.180 4.819 4.640 -0.002 0.000 0.281 61 D C -2.074 174.294 176.300 0.114 0.000 1.210 61 D CA -1.975 52.065 54.000 0.067 0.000 0.875 61 D CB 1.337 42.163 40.800 0.044 0.000 1.125 61 D HN 0.031 nan 8.370 nan 0.000 0.503 62 P HA -0.098 nan 4.420 nan 0.000 0.220 62 P C 1.100 178.467 177.300 0.112 0.000 1.148 62 P CA 0.558 63.732 63.100 0.123 0.000 0.803 62 P CB 0.463 32.205 31.700 0.069 0.000 0.782 63 A N -0.277 122.593 122.820 0.084 0.000 2.016 63 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 63 A C 1.408 179.045 177.584 0.089 0.000 1.162 63 A CA 0.994 53.073 52.037 0.070 0.000 0.662 63 A CB -0.957 18.072 19.000 0.047 0.000 0.812 63 A HN 0.276 nan 8.150 nan 0.000 0.450 64 N N -0.853 117.908 118.700 0.102 0.000 2.841 64 N HA 0.272 5.011 4.740 -0.002 0.000 0.257 64 N C -1.073 174.515 175.510 0.130 0.000 1.396 64 N CA -0.599 52.511 53.050 0.099 0.000 0.823 64 N CB -0.107 38.413 38.487 0.055 0.000 1.162 64 N HN 0.180 nan 8.380 nan 0.000 0.503 65 F N 2.243 122.216 119.950 0.038 0.000 2.506 65 F HA 0.285 4.811 4.527 -0.002 0.000 0.371 65 F C -0.161 175.679 175.800 0.066 0.000 1.078 65 F CA 0.042 58.071 58.000 0.049 0.000 1.195 65 F CB 0.576 39.609 39.000 0.056 0.000 1.099 65 F HN 0.311 nan 8.300 nan 0.000 0.548 66 Q N 7.287 126.688 119.800 -0.665 0.000 2.357 66 Q HA 0.028 4.367 4.340 -0.002 0.000 0.266 66 Q C 0.095 175.624 176.000 -0.785 0.000 1.021 66 Q CA -0.526 54.977 55.803 -0.499 0.000 0.784 66 Q CB 1.468 30.071 28.738 -0.225 0.000 1.243 66 Q HN 0.939 nan 8.270 nan 0.000 0.465 67 Y N 5.738 125.597 120.300 -0.735 0.000 2.097 67 Y HA -0.192 4.356 4.550 -0.002 0.000 0.282 67 Y C -0.828 174.962 175.900 -0.183 0.000 1.152 67 Y CA 2.346 60.182 58.100 -0.440 0.000 1.136 67 Y CB -0.781 37.651 38.460 -0.047 0.000 0.975 67 Y HN 0.516 nan 8.280 nan 0.000 0.498 68 P HA -0.259 nan 4.420 nan 0.000 0.214 68 P C 1.386 178.653 177.300 -0.055 0.000 1.163 68 P CA 2.726 65.867 63.100 0.069 0.000 0.889 68 P CB -0.311 31.480 31.700 0.152 0.000 0.790 69 A N -0.230 122.537 122.820 -0.088 0.000 1.873 69 A HA -0.187 4.132 4.320 -0.002 0.000 0.215 69 A C 2.172 179.678 177.584 -0.130 0.000 1.186 69 A CA 1.439 53.427 52.037 -0.082 0.000 0.616 69 A CB -1.078 17.885 19.000 -0.061 0.000 0.823 69 A HN 0.088 nan 8.150 nan 0.000 0.442 70 E N 0.648 120.717 120.200 -0.218 0.000 2.072 70 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 70 E C 2.472 178.959 176.600 -0.190 0.000 0.985 70 E CA 1.549 57.853 56.400 -0.161 0.000 0.801 70 E CB -0.555 29.060 29.700 -0.142 0.000 0.750 70 E HN 0.768 nan 8.360 nan 0.000 0.452 71 S N 0.823 116.313 115.700 -0.349 0.000 2.368 71 S HA -0.105 4.364 4.470 -0.002 0.000 0.224 71 S C 2.338 176.836 174.600 -0.170 0.000 1.029 71 S CA 1.229 59.216 58.200 -0.354 0.000 0.988 71 S CB -0.734 62.090 63.200 -0.627 0.000 0.838 71 S HN 0.045 nan 8.310 nan 0.000 0.462 72 V N 2.053 121.890 119.914 -0.129 0.000 2.261 72 V HA -0.124 3.995 4.120 -0.002 0.000 0.246 72 V C 2.542 178.618 176.094 -0.031 0.000 1.047 72 V CA 1.861 64.126 62.300 -0.058 0.000 1.015 72 V CB -0.996 30.782 31.823 -0.074 0.000 0.642 72 V HN 0.457 nan 8.190 nan 0.000 0.446 73 L N 0.786 121.968 121.223 -0.068 0.000 2.042 73 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 73 L C 2.449 179.220 176.870 -0.165 0.000 1.076 73 L CA 2.415 57.218 54.840 -0.063 0.000 0.749 73 L CB -0.892 41.154 42.059 -0.022 0.000 0.893 73 L HN 0.247 nan 8.230 nan 0.000 0.432 74 A N -1.571 121.068 122.820 -0.303 0.000 1.933 74 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 74 A C 2.280 179.601 177.584 -0.438 0.000 1.175 74 A CA 1.769 53.355 52.037 -0.752 0.000 0.628 74 A CB -1.151 17.516 19.000 -0.555 0.000 0.814 74 A HN 0.645 nan 8.150 nan 0.000 0.444 75 Y N 0.854 120.983 120.300 -0.284 0.000 2.145 75 Y HA -0.175 4.374 4.550 -0.002 0.000 0.286 75 Y C 2.159 177.973 175.900 -0.144 0.000 1.145 75 Y CA 2.192 60.176 58.100 -0.193 0.000 1.148 75 Y CB -0.304 38.070 38.460 -0.143 0.000 0.981 75 Y HN 0.278 nan 8.280 nan 0.000 0.507 76 K N 0.063 120.295 120.400 -0.280 0.000 2.057 76 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 76 K C 1.731 178.198 176.600 -0.223 0.000 1.049 76 K CA 1.852 57.971 56.287 -0.280 0.000 0.931 76 K CB -0.163 32.277 32.500 -0.101 0.000 0.714 76 K HN 0.491 nan 8.250 nan 0.000 0.440 77 E N -0.452 119.662 120.200 -0.143 0.000 2.478 77 E HA 0.031 4.380 4.350 -0.002 0.000 0.194 77 E C 0.538 177.147 176.600 0.015 0.000 1.045 77 E CA 0.330 56.727 56.400 -0.005 0.000 0.868 77 E CB 0.484 30.301 29.700 0.195 0.000 0.885 77 E HN 0.463 nan 8.360 nan 0.000 0.505 78 G N 2.974 111.696 108.800 -0.131 0.000 2.171 78 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.238 78 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.238 78 G C 0.135 175.046 174.900 0.018 0.000 1.039 78 G CA 0.374 45.417 45.100 -0.096 0.000 0.759 78 G HN 0.580 nan 8.290 nan 0.000 0.501 79 H N -1.605 117.432 119.070 -0.055 0.000 2.591 79 H HA 0.538 5.093 4.556 -0.001 0.000 0.241 79 H C 0.255 175.575 175.328 -0.012 0.000 1.292 79 H CA -0.863 55.167 56.048 -0.029 0.000 1.022 79 H CB -0.255 29.492 29.762 -0.024 0.000 1.875 79 H HN 0.322 nan 8.280 nan 0.000 0.570 80 L N 1.061 122.248 121.223 -0.060 0.000 2.399 80 L HA 0.164 4.503 4.340 -0.002 0.000 0.266 80 L C 1.004 177.882 176.870 0.013 0.000 1.114 80 L CA -0.564 54.255 54.840 -0.035 0.000 0.804 80 L CB 1.463 43.506 42.059 -0.027 0.000 1.146 80 L HN 0.249 nan 8.230 nan 0.000 0.451 81 S N 2.946 118.660 115.700 0.025 0.000 2.573 81 S HA 0.023 4.492 4.470 -0.002 0.000 0.297 81 S C -1.228 173.385 174.600 0.021 0.000 1.280 81 S CA -0.992 57.223 58.200 0.026 0.000 1.061 81 S CB 0.613 63.825 63.200 0.020 0.000 0.812 81 S HN 0.454 nan 8.310 nan 0.000 0.500 82 P HA -0.137 nan 4.420 nan 0.000 0.220 82 P C 0.927 178.250 177.300 0.038 0.000 1.148 82 P CA 1.159 64.275 63.100 0.025 0.000 0.803 82 P CB -0.126 31.588 31.700 0.024 0.000 0.782 83 D N 0.331 120.756 120.400 0.041 0.000 2.144 83 D HA -0.144 4.495 4.640 -0.002 0.000 0.200 83 D C 2.109 178.479 176.300 0.116 0.000 0.978 83 D CA 0.824 54.870 54.000 0.077 0.000 0.833 83 D CB -1.147 39.680 40.800 0.044 0.000 0.961 83 D HN 0.234 nan 8.370 nan 0.000 0.470 84 I N 0.578 121.192 120.570 0.074 0.000 2.202 84 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 84 I C 2.581 178.700 176.117 0.004 0.000 1.091 84 I CA 0.639 61.976 61.300 0.062 0.000 1.368 84 I CB -0.075 37.945 38.000 0.033 0.000 1.058 84 I HN -0.101 nan 8.210 nan 0.000 0.410 85 V N 1.171 121.080 119.914 -0.008 0.000 2.392 85 V HA -0.310 3.809 4.120 -0.002 0.000 0.249 85 V C 2.699 178.793 176.094 -0.001 0.000 1.059 85 V CA 1.914 64.192 62.300 -0.036 0.000 1.051 85 V CB -1.111 30.702 31.823 -0.015 0.000 0.658 85 V HN 0.501 nan 8.190 nan 0.000 0.455 86 A N -0.375 122.473 122.820 0.047 0.000 1.902 86 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 86 A C 2.220 179.869 177.584 0.108 0.000 1.181 86 A CA 1.631 53.715 52.037 0.078 0.000 0.623 86 A CB -0.359 18.701 19.000 0.099 0.000 0.818 86 A HN 0.516 nan 8.150 nan 0.000 0.443 87 E N 0.067 120.345 120.200 0.130 0.000 2.107 87 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 87 E C 2.164 178.854 176.600 0.150 0.000 0.982 87 E CA 1.184 57.699 56.400 0.191 0.000 0.809 87 E CB -0.465 29.340 29.700 0.175 0.000 0.756 87 E HN 0.784 nan 8.360 nan 0.000 0.459 88 Q N 0.544 120.342 119.800 -0.004 0.000 2.170 88 Q HA -0.094 4.245 4.340 -0.002 0.000 0.203 88 Q C 2.059 178.120 176.000 0.101 0.000 0.976 88 Q CA 1.011 56.744 55.803 -0.117 0.000 0.858 88 Q CB -0.075 28.212 28.738 -0.751 0.000 0.907 88 Q HN 0.192 nan 8.270 nan 0.000 0.433 89 K N 0.770 121.216 120.400 0.077 0.000 2.148 89 K HA -0.097 4.222 4.320 -0.002 0.000 0.204 89 K C 1.940 178.625 176.600 0.142 0.000 1.050 89 K CA 0.877 57.232 56.287 0.113 0.000 0.942 89 K CB 0.061 32.608 32.500 0.078 0.000 0.724 89 K HN 0.099 nan 8.250 nan 0.000 0.446 90 K N 0.941 121.434 120.400 0.155 0.000 2.025 90 K HA -0.073 4.246 4.320 -0.002 0.000 0.207 90 K C 2.146 178.851 176.600 0.174 0.000 1.049 90 K CA 0.945 57.324 56.287 0.154 0.000 0.933 90 K CB -0.111 32.491 32.500 0.170 0.000 0.714 90 K HN 0.045 nan 8.250 nan 0.000 0.438 91 L N 1.285 122.655 121.223 0.243 0.000 2.017 91 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 91 L C 2.303 179.238 176.870 0.108 0.000 1.073 91 L CA 1.456 56.420 54.840 0.206 0.000 0.745 91 L CB -0.228 42.013 42.059 0.304 0.000 0.894 91 L HN 0.254 nan 8.230 nan 0.000 0.432 92 E N -0.537 119.792 120.200 0.215 0.000 2.153 92 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 92 E C 2.097 178.767 176.600 0.116 0.000 0.988 92 E CA 1.081 57.593 56.400 0.186 0.000 0.811 92 E CB -0.087 29.775 29.700 0.270 0.000 0.746 92 E HN 0.529 nan 8.360 nan 0.000 0.466 93 A N 1.034 123.920 122.820 0.111 0.000 2.067 93 A HA 0.221 4.540 4.320 -0.002 0.000 0.217 93 A C 1.259 178.888 177.584 0.074 0.000 1.156 93 A CA 0.586 52.672 52.037 0.081 0.000 0.683 93 A CB 0.034 19.078 19.000 0.075 0.000 0.808 93 A HN 0.208 nan 8.150 nan 0.000 0.455 94 A N -0.021 122.853 122.820 0.090 0.000 2.354 94 A HA 0.451 4.770 4.320 -0.002 0.000 0.269 94 A C 0.368 178.038 177.584 0.145 0.000 1.109 94 A CA -0.131 51.973 52.037 0.111 0.000 0.800 94 A CB 0.338 19.407 19.000 0.116 0.000 1.045 94 A HN 0.313 nan 8.150 nan 0.000 0.489 95 D N 0.397 120.907 120.400 0.183 0.000 2.369 95 D HA 0.078 4.717 4.640 -0.002 0.000 0.231 95 D C -0.002 176.617 176.300 0.532 0.000 0.967 95 D CA 0.834 54.990 54.000 0.260 0.000 0.905 95 D CB 0.187 40.939 40.800 -0.081 0.000 1.044 95 D HN 0.384 nan 8.370 nan 0.000 0.487 96 L N 1.283 122.782 121.223 0.459 0.000 2.341 96 L HA 0.390 4.729 4.340 -0.002 0.000 0.278 96 L C -1.212 175.755 176.870 0.162 0.000 1.005 96 L CA -0.581 54.508 54.840 0.416 0.000 0.818 96 L CB 2.128 44.382 42.059 0.326 0.000 1.259 96 L HN -0.330 nan 8.230 nan 0.000 0.418 97 V N 6.552 126.518 119.914 0.087 0.000 2.407 97 V HA 0.485 4.604 4.120 -0.002 0.000 0.291 97 V C -0.100 175.822 176.094 -0.287 0.000 1.018 97 V CA -0.425 61.787 62.300 -0.147 0.000 0.842 97 V CB 1.492 33.221 31.823 -0.157 0.000 0.996 97 V HN 0.608 nan 8.190 nan 0.000 0.426 98 I N 4.833 125.189 120.570 -0.356 0.000 2.377 98 I HA 0.492 4.661 4.170 -0.002 0.000 0.293 98 I C -1.044 174.816 176.117 -0.428 0.000 0.987 98 I CA -0.310 60.854 61.300 -0.227 0.000 1.185 98 I CB 1.640 39.603 38.000 -0.061 0.000 1.341 98 I HN 0.422 nan 8.210 nan 0.000 0.455 99 F N 4.420 124.390 119.950 0.033 0.000 2.375 99 F HA 0.367 4.895 4.527 0.000 0.000 0.361 99 F C 0.197 176.074 175.800 0.128 0.000 1.117 99 F CA -0.671 57.373 58.000 0.072 0.000 1.037 99 F CB 1.371 40.483 39.000 0.187 0.000 1.192 99 F HN 0.358 nan 8.300 nan 0.000 0.452 100 Q N 5.558 125.483 119.800 0.208 0.000 2.325 100 Q HA 0.673 5.012 4.340 -0.002 0.000 0.262 100 Q C -1.428 174.700 176.000 0.214 0.000 0.968 100 Q CA -0.483 55.355 55.803 0.058 0.000 0.877 100 Q CB 0.880 29.605 28.738 -0.022 0.000 1.253 100 Q HN 0.496 nan 8.270 nan 0.000 0.448 101 F N 1.729 121.668 119.950 -0.018 0.000 2.725 101 F HA 0.756 5.282 4.527 -0.002 0.000 0.309 101 F C -3.038 172.759 175.800 -0.005 0.000 1.132 101 F CA -2.200 55.809 58.000 0.015 0.000 0.957 101 F CB 1.033 40.038 39.000 0.008 0.000 1.286 101 F HN 0.320 nan 8.300 nan 0.000 0.440 102 P HA 0.289 nan 4.420 nan 0.000 0.288 102 P C -0.952 176.434 177.300 0.144 0.000 1.267 102 P CA -0.259 62.876 63.100 0.057 0.000 0.815 102 P CB 2.222 33.984 31.700 0.104 0.000 0.989 103 L N 3.343 124.558 121.223 -0.014 0.000 2.462 103 L HA 0.101 4.440 4.340 -0.002 0.000 0.272 103 L C 0.093 176.957 176.870 -0.010 0.000 1.166 103 L CA 1.019 55.873 54.840 0.024 0.000 0.880 103 L CB -0.309 41.649 42.059 -0.169 0.000 1.142 103 L HN 0.315 nan 8.230 nan 0.000 0.473 104 Q N 4.887 124.724 119.800 0.062 0.000 2.292 104 Q HA 0.193 4.532 4.340 -0.002 0.000 0.270 104 Q C -1.245 174.856 176.000 0.168 0.000 1.024 104 Q CA -0.663 55.155 55.803 0.025 0.000 0.768 104 Q CB 1.097 29.892 28.738 0.096 0.000 1.250 104 Q HN 0.740 nan 8.270 nan 0.000 0.447 105 W N 3.131 124.504 121.300 0.121 0.000 6.562 105 W HA -0.271 4.388 4.660 -0.001 0.000 0.418 105 W C -0.583 176.171 176.519 0.393 0.000 1.645 105 W CA 0.063 57.569 57.345 0.269 0.000 1.086 105 W CB -1.670 27.898 29.460 0.180 0.000 2.865 105 W HN 0.845 nan 8.180 nan 0.000 1.517 106 F N -1.215 118.837 119.950 0.170 0.000 3.100 106 F HA -0.215 4.312 4.527 -0.001 0.000 0.283 106 F C 1.268 177.156 175.800 0.147 0.000 0.900 106 F CA 1.539 59.632 58.000 0.153 0.000 1.010 106 F CB -1.558 37.548 39.000 0.177 0.000 1.029 106 F HN 0.380 nan 8.300 nan 0.000 0.637 107 G N -1.668 107.278 108.800 0.242 0.000 2.664 107 G HA2 0.580 4.539 3.960 -0.002 0.000 0.303 107 G HA3 0.580 4.539 3.960 -0.002 0.000 0.303 107 G C -1.120 173.860 174.900 0.133 0.000 1.243 107 G CA -0.173 45.036 45.100 0.181 0.000 0.826 107 G HN 0.080 nan 8.290 nan 0.000 0.498 108 V N 1.927 121.827 119.914 -0.023 0.000 2.785 108 V HA 0.397 4.516 4.120 -0.002 0.000 0.300 108 V C -1.782 174.241 176.094 -0.118 0.000 1.062 108 V CA -0.975 61.146 62.300 -0.298 0.000 1.029 108 V CB 1.441 32.969 31.823 -0.492 0.000 1.024 108 V HN 0.507 nan 8.190 nan 0.000 0.477 109 P HA 0.099 nan 4.420 nan 0.000 0.268 109 P C 0.476 177.766 177.300 -0.016 0.000 1.208 109 P CA 0.139 63.240 63.100 0.002 0.000 0.777 109 P CB 0.566 32.290 31.700 0.040 0.000 0.875 110 A N 2.930 125.770 122.820 0.034 0.000 1.986 110 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 110 A C 2.003 179.591 177.584 0.006 0.000 1.171 110 A CA 1.532 53.584 52.037 0.024 0.000 0.640 110 A CB -1.458 17.565 19.000 0.039 0.000 0.811 110 A HN 0.673 nan 8.150 nan 0.000 0.451 111 I N -1.104 119.452 120.570 -0.025 0.000 2.493 111 I HA -0.145 4.024 4.170 -0.002 0.000 0.254 111 I C 2.202 178.299 176.117 -0.033 0.000 1.160 111 I CA 0.963 62.240 61.300 -0.038 0.000 1.445 111 I CB 0.012 37.877 38.000 -0.225 0.000 1.086 111 I HN 0.419 nan 8.210 nan 0.000 0.433 112 L N 0.320 121.461 121.223 -0.136 0.000 2.162 112 L HA -0.156 4.183 4.340 -0.002 0.000 0.205 112 L C 2.434 179.174 176.870 -0.215 0.000 1.086 112 L CA 0.981 55.643 54.840 -0.297 0.000 0.778 112 L CB -0.299 41.494 42.059 -0.442 0.000 0.928 112 L HN 0.130 nan 8.230 nan 0.000 0.446 113 K N 0.588 120.959 120.400 -0.049 0.000 2.063 113 K HA -0.125 4.194 4.320 -0.002 0.000 0.208 113 K C 1.807 178.480 176.600 0.121 0.000 1.048 113 K CA 1.793 58.140 56.287 0.101 0.000 0.928 113 K CB -0.919 31.612 32.500 0.051 0.000 0.713 113 K HN 0.318 nan 8.250 nan 0.000 0.442 114 G N -0.765 108.100 108.800 0.108 0.000 2.422 114 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 114 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 114 G C 1.482 176.563 174.900 0.301 0.000 1.140 114 G CA 0.669 45.870 45.100 0.168 0.000 0.775 114 G HN 0.530 nan 8.290 nan 0.000 0.545 115 W N 0.763 122.075 121.300 0.020 0.000 2.381 115 W HA 0.052 4.711 4.660 -0.002 0.000 0.301 115 W C 2.052 178.484 176.519 -0.145 0.000 1.205 115 W CA 1.042 58.289 57.345 -0.164 0.000 1.285 115 W CB -0.223 28.814 29.460 -0.705 0.000 1.133 115 W HN 0.120 nan 8.180 nan 0.000 0.521 116 F N 1.191 121.154 119.950 0.022 0.000 2.102 116 F HA -0.165 4.360 4.527 -0.003 0.000 0.298 116 F C 2.336 178.031 175.800 -0.174 0.000 1.105 116 F CA 2.112 59.899 58.000 -0.355 0.000 1.239 116 F CB -1.259 37.523 39.000 -0.363 0.000 0.991 116 F HN -0.039 nan 8.300 nan 0.000 0.474 117 E N -0.336 119.951 120.200 0.145 0.000 2.110 117 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 117 E C 2.249 178.921 176.600 0.121 0.000 0.988 117 E CA 1.059 57.517 56.400 0.097 0.000 0.804 117 E CB -0.148 29.563 29.700 0.018 0.000 0.745 117 E HN 0.403 nan 8.360 nan 0.000 0.458 118 R N 0.015 120.586 120.500 0.119 0.000 2.189 118 R HA 0.049 4.388 4.340 -0.002 0.000 0.203 118 R C 2.184 178.567 176.300 0.139 0.000 1.012 118 R CA 0.461 56.663 56.100 0.169 0.000 1.015 118 R CB 0.333 30.725 30.300 0.152 0.000 0.938 118 R HN 0.052 nan 8.270 nan 0.000 0.472 119 V N 0.166 120.084 119.914 0.006 0.000 2.685 119 V HA -0.004 4.115 4.120 -0.002 0.000 0.244 119 V C 0.566 176.893 176.094 0.388 0.000 1.054 119 V CA 0.822 63.101 62.300 -0.035 0.000 1.076 119 V CB -0.142 31.299 31.823 -0.636 0.000 0.725 119 V HN 0.045 nan 8.190 nan 0.000 0.467 120 F N 1.571 121.620 119.950 0.165 0.000 2.626 120 F HA 0.421 4.946 4.527 -0.003 0.000 0.353 120 F C 0.353 176.350 175.800 0.330 0.000 1.230 120 F CA -1.312 56.890 58.000 0.337 0.000 1.298 120 F CB -1.025 38.187 39.000 0.354 0.000 1.670 120 F HN 0.015 nan 8.300 nan 0.000 0.633 121 I N 0.677 121.472 120.570 0.375 0.000 2.532 121 I HA 0.320 4.489 4.170 -0.002 0.000 0.292 121 I C 1.252 177.255 176.117 -0.188 0.000 1.014 121 I CA -0.596 60.797 61.300 0.154 0.000 1.340 121 I CB 0.927 38.943 38.000 0.027 0.000 1.422 121 I HN 0.450 nan 8.210 nan 0.000 0.528 122 G N 2.529 111.115 108.800 -0.358 0.000 2.568 122 G HA2 0.072 4.031 3.960 -0.002 0.000 0.231 122 G HA3 0.072 4.031 3.960 -0.002 0.000 0.231 122 G C 0.572 175.059 174.900 -0.688 0.000 1.261 122 G CA 0.421 44.948 45.100 -0.954 0.000 0.855 122 G HN 0.903 nan 8.290 nan 0.000 0.576 123 E N 0.118 119.853 120.200 -0.775 0.000 4.795 123 E HA -0.338 4.011 4.350 -0.002 0.000 0.162 123 E C 1.266 177.585 176.600 -0.469 0.000 1.142 123 E CA 2.322 58.454 56.400 -0.446 0.000 2.419 123 E CB -1.749 27.876 29.700 -0.125 0.000 1.740 123 E HN 0.644 nan 8.360 nan 0.000 0.493 124 F N 0.661 120.089 119.950 -0.869 0.000 2.060 124 F HA 0.218 4.744 4.527 -0.002 0.000 0.295 124 F C 2.112 177.514 175.800 -0.664 0.000 1.120 124 F CA 2.927 60.393 58.000 -0.889 0.000 1.205 124 F CB -0.819 37.416 39.000 -1.274 0.000 0.986 124 F HN 0.199 nan 8.300 nan 0.000 0.470 125 A N -1.569 120.685 122.820 -0.942 0.000 2.044 125 A HA 0.197 4.516 4.320 -0.002 0.000 0.213 125 A C -0.399 176.632 177.584 -0.922 0.000 1.169 125 A CA 0.943 52.268 52.037 -1.187 0.000 0.724 125 A CB -0.722 17.931 19.000 -0.579 0.000 0.840 125 A HN 0.641 nan 8.150 nan 0.000 0.463 126 Y N -4.037 115.855 120.300 -0.680 0.000 2.638 126 Y HA 0.729 5.277 4.550 -0.002 0.000 0.335 126 Y C -0.887 174.682 175.900 -0.551 0.000 1.155 126 Y CA -1.238 56.475 58.100 -0.644 0.000 1.046 126 Y CB 0.581 38.751 38.460 -0.484 0.000 1.303 126 Y HN -0.197 nan 8.280 nan 0.000 0.460 127 T N 1.905 116.181 114.554 -0.463 0.000 2.971 127 T HA 0.234 4.583 4.350 -0.002 0.000 0.304 127 T C -0.472 174.096 174.700 -0.220 0.000 1.038 127 T CA -0.546 61.295 62.100 -0.432 0.000 1.007 127 T CB 0.647 69.321 68.868 -0.323 0.000 1.055 127 T HN 0.652 nan 8.240 nan 0.000 0.451 128 Y N 1.012 121.321 120.300 0.016 0.000 2.421 128 Y HA 0.093 4.642 4.550 -0.001 0.000 0.292 128 Y C 2.383 178.308 175.900 0.040 0.000 1.136 128 Y CA 0.570 58.703 58.100 0.056 0.000 1.255 128 Y CB -0.618 37.922 38.460 0.134 0.000 0.991 128 Y HN 0.787 nan 8.280 nan 0.000 0.552 129 A N -0.490 122.406 122.820 0.125 0.000 2.123 129 A HA 0.507 4.826 4.320 -0.002 0.000 0.214 129 A C 1.402 178.988 177.584 0.003 0.000 1.152 129 A CA 0.720 52.806 52.037 0.082 0.000 0.728 129 A CB -0.340 18.690 19.000 0.050 0.000 0.814 129 A HN 0.197 nan 8.150 nan 0.000 0.464 130 A N -0.013 122.757 122.820 -0.084 0.000 3.266 130 A HA 0.630 4.949 4.320 -0.002 0.000 0.310 130 A C -0.037 177.381 177.584 -0.277 0.000 1.066 130 A CA -0.459 51.489 52.037 -0.147 0.000 0.839 130 A CB -0.179 18.717 19.000 -0.175 0.000 1.192 130 A HN 0.305 nan 8.150 nan 0.000 0.496 131 M N 0.472 119.921 119.600 -0.252 0.000 2.227 131 M HA 0.397 4.876 4.480 -0.002 0.000 0.316 131 M C 0.780 176.826 176.300 -0.425 0.000 1.144 131 M CA 0.018 55.008 55.300 -0.518 0.000 1.121 131 M CB 0.102 32.508 32.600 -0.324 0.000 1.440 131 M HN 0.658 nan 8.290 nan 0.000 0.473 132 Y N 0.400 120.339 120.300 -0.602 0.000 2.790 132 Y HA -0.476 4.072 4.550 -0.002 0.000 0.466 132 Y C 1.855 177.376 175.900 -0.632 0.000 1.130 132 Y CA 2.163 59.877 58.100 -0.644 0.000 2.703 132 Y CB -1.584 36.618 38.460 -0.431 0.000 1.159 132 Y HN 0.849 nan 8.280 nan 0.000 0.625 133 D N 0.392 120.634 120.400 -0.263 0.000 2.311 133 D HA -0.141 4.498 4.640 -0.002 0.000 0.212 133 D C 0.984 177.219 176.300 -0.109 0.000 0.972 133 D CA 1.737 55.663 54.000 -0.124 0.000 0.887 133 D CB -0.325 40.529 40.800 0.089 0.000 0.915 133 D HN 0.420 nan 8.370 nan 0.000 0.497 134 K N 0.797 121.111 120.400 -0.142 0.000 2.372 134 K HA 0.239 4.558 4.320 -0.002 0.000 0.200 134 K C 1.086 177.547 176.600 -0.232 0.000 1.022 134 K CA -0.108 56.097 56.287 -0.138 0.000 1.125 134 K CB 0.601 33.046 32.500 -0.092 0.000 0.855 134 K HN 0.160 nan 8.250 nan 0.000 0.524 135 G N 2.169 110.767 108.800 -0.338 0.000 2.667 135 G HA2 0.089 4.048 3.960 -0.002 0.000 0.250 135 G HA3 0.089 4.048 3.960 -0.002 0.000 0.250 135 G C -1.743 172.886 174.900 -0.452 0.000 1.212 135 G CA -0.918 43.902 45.100 -0.467 0.000 0.874 135 G HN -0.088 nan 8.290 nan 0.000 0.561 136 P HA -0.066 nan 4.420 nan 0.000 0.219 136 P C 0.772 177.794 177.300 -0.464 0.000 1.146 136 P CA 0.980 63.709 63.100 -0.619 0.000 0.808 136 P CB 0.074 31.212 31.700 -0.937 0.000 0.779 137 F N -0.637 119.001 119.950 -0.521 0.000 2.660 137 F HA 0.228 4.754 4.527 -0.001 0.000 0.297 137 F C 1.776 177.329 175.800 -0.411 0.000 1.132 137 F CA -0.793 56.836 58.000 -0.618 0.000 1.372 137 F CB -1.105 37.132 39.000 -1.272 0.000 1.003 137 F HN -0.057 nan 8.300 nan 0.000 0.524 138 R N -1.108 119.318 120.500 -0.122 0.000 2.249 138 R HA -0.083 4.256 4.340 -0.002 0.000 0.230 138 R C 1.097 177.418 176.300 0.035 0.000 1.121 138 R CA 1.560 57.635 56.100 -0.043 0.000 0.997 138 R CB -0.823 29.439 30.300 -0.064 0.000 0.867 138 R HN 0.058 nan 8.270 nan 0.000 0.465 139 S N -0.223 115.509 115.700 0.053 0.000 2.575 139 S HA 0.137 4.606 4.470 -0.002 0.000 0.215 139 S C -0.030 174.707 174.600 0.229 0.000 0.966 139 S CA -0.040 58.236 58.200 0.128 0.000 0.911 139 S CB 0.250 63.521 63.200 0.118 0.000 0.780 139 S HN 0.305 nan 8.310 nan 0.000 0.514 140 K N 1.247 121.763 120.400 0.193 0.000 2.168 140 K HA 0.522 4.841 4.320 -0.002 0.000 0.239 140 K C -0.608 176.259 176.600 0.445 0.000 0.999 140 K CA -0.616 55.882 56.287 0.352 0.000 0.900 140 K CB 1.114 33.742 32.500 0.213 0.000 1.111 140 K HN -0.066 nan 8.250 nan 0.000 0.452 141 K N 0.560 121.277 120.400 0.528 0.000 2.443 141 K HA 0.536 4.855 4.320 -0.002 0.000 0.252 141 K C -1.400 175.394 176.600 0.323 0.000 0.933 141 K CA -0.702 55.799 56.287 0.357 0.000 0.792 141 K CB 2.209 34.735 32.500 0.044 0.000 1.185 141 K HN 0.661 nan 8.250 nan 0.000 0.425 142 A N 2.014 124.918 122.820 0.140 0.000 2.356 142 A HA 0.817 5.136 4.320 -0.002 0.000 0.323 142 A C -0.982 176.657 177.584 0.092 0.000 1.119 142 A CA -0.692 51.303 52.037 -0.071 0.000 0.790 142 A CB 1.239 19.922 19.000 -0.527 0.000 1.273 142 A HN 0.372 nan 8.150 nan 0.000 0.452 143 V N 1.826 121.827 119.914 0.144 0.000 2.808 143 V HA 0.403 4.522 4.120 -0.002 0.000 0.308 143 V C -0.634 175.603 176.094 0.237 0.000 1.099 143 V CA -0.385 62.023 62.300 0.180 0.000 0.920 143 V CB 1.618 33.563 31.823 0.204 0.000 1.014 143 V HN 0.785 nan 8.190 nan 0.000 0.425 144 L N 2.781 124.107 121.223 0.172 0.000 2.275 144 L HA 0.606 4.945 4.340 -0.002 0.000 0.288 144 L C 0.286 177.086 176.870 -0.118 0.000 1.046 144 L CA -0.080 54.846 54.840 0.143 0.000 0.805 144 L CB 1.763 43.901 42.059 0.132 0.000 1.193 144 L HN 0.714 nan 8.230 nan 0.000 0.426 145 S N 5.014 120.560 115.700 -0.257 0.000 2.601 145 S HA 0.621 5.090 4.470 -0.002 0.000 0.312 145 S C -0.541 173.661 174.600 -0.664 0.000 1.107 145 S CA -0.529 57.352 58.200 -0.532 0.000 1.129 145 S CB 0.072 62.888 63.200 -0.640 0.000 0.982 145 S HN 0.419 nan 8.310 nan 0.000 0.469 146 I N 4.211 124.372 120.570 -0.682 0.000 2.441 146 I HA 0.426 4.595 4.170 -0.002 0.000 0.295 146 I C 0.358 176.152 176.117 -0.539 0.000 0.994 146 I CA -0.754 60.084 61.300 -0.769 0.000 1.144 146 I CB 2.307 39.867 38.000 -0.733 0.000 1.314 146 I HN 0.538 nan 8.210 nan 0.000 0.445 147 T N 0.796 115.101 114.554 -0.414 0.000 2.855 147 T HA 0.639 4.988 4.350 -0.002 0.000 0.281 147 T C -0.268 174.283 174.700 -0.248 0.000 1.007 147 T CA -0.609 61.331 62.100 -0.265 0.000 1.009 147 T CB 1.849 70.657 68.868 -0.101 0.000 0.983 147 T HN 0.520 nan 8.240 nan 0.000 0.455 148 T N 1.400 115.825 114.554 -0.214 0.000 2.907 148 T HA 0.629 4.978 4.350 -0.002 0.000 0.292 148 T C 1.316 175.992 174.700 -0.041 0.000 1.043 148 T CA -0.345 61.669 62.100 -0.144 0.000 1.003 148 T CB 1.710 70.488 68.868 -0.151 0.000 1.084 148 T HN 0.833 nan 8.240 nan 0.000 0.483 149 G N 0.804 109.592 108.800 -0.021 0.000 2.441 149 G HA2 0.322 4.281 3.960 -0.002 0.000 0.212 149 G HA3 0.322 4.281 3.960 -0.002 0.000 0.212 149 G C 0.813 175.784 174.900 0.118 0.000 1.164 149 G CA 0.216 45.317 45.100 0.002 0.000 0.811 149 G HN 0.884 nan 8.290 nan 0.000 0.535 150 G N 0.470 109.387 108.800 0.195 0.000 2.527 150 G HA2 0.406 4.365 3.960 -0.002 0.000 0.248 150 G HA3 0.406 4.365 3.960 -0.002 0.000 0.248 150 G C 0.519 175.613 174.900 0.324 0.000 1.231 150 G CA 0.548 45.819 45.100 0.285 0.000 0.838 150 G HN 0.639 nan 8.290 nan 0.000 0.570 151 S N 0.186 115.990 115.700 0.174 0.000 2.614 151 S HA 0.392 4.861 4.470 -0.002 0.000 0.265 151 S C 1.731 176.260 174.600 -0.119 0.000 1.303 151 S CA 0.105 58.340 58.200 0.058 0.000 1.000 151 S CB 1.358 64.543 63.200 -0.024 0.000 0.935 151 S HN 0.986 nan 8.310 nan 0.000 0.551 152 G N 0.759 109.264 108.800 -0.491 0.000 2.432 152 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.219 152 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.219 152 G C 1.650 176.302 174.900 -0.412 0.000 1.135 152 G CA 0.909 45.367 45.100 -1.070 0.000 0.767 152 G HN 1.030 nan 8.290 nan 0.000 0.550 153 S N 0.523 116.090 115.700 -0.220 0.000 2.383 153 S HA -0.077 4.392 4.470 -0.002 0.000 0.227 153 S C 2.368 176.898 174.600 -0.117 0.000 1.026 153 S CA 1.389 59.509 58.200 -0.132 0.000 0.981 153 S CB -0.402 62.735 63.200 -0.105 0.000 0.818 153 S HN 0.334 nan 8.310 nan 0.000 0.472 154 M N -0.324 119.190 119.600 -0.144 0.000 2.346 154 M HA -0.035 4.444 4.480 -0.002 0.000 0.263 154 M C 0.884 177.031 176.300 -0.256 0.000 1.064 154 M CA 1.452 56.607 55.300 -0.241 0.000 1.083 154 M CB -0.434 31.991 32.600 -0.292 0.000 1.399 154 M HN 0.387 nan 8.290 nan 0.000 0.435 155 Y N -0.519 119.779 120.300 -0.002 0.000 2.555 155 Y HA 0.185 4.734 4.550 -0.001 0.000 0.259 155 Y C 1.489 177.406 175.900 0.028 0.000 1.179 155 Y CA -0.700 57.441 58.100 0.069 0.000 1.230 155 Y CB -0.095 38.431 38.460 0.110 0.000 1.146 155 Y HN 0.103 nan 8.280 nan 0.000 0.526 156 S N -0.913 114.834 115.700 0.078 0.000 2.661 156 S HA 0.177 4.646 4.470 -0.002 0.000 0.265 156 S C 1.303 175.938 174.600 0.058 0.000 1.225 156 S CA -0.627 57.604 58.200 0.052 0.000 0.986 156 S CB 0.519 63.718 63.200 -0.002 0.000 1.008 156 S HN 0.312 nan 8.310 nan 0.000 0.565 157 L N 0.560 121.810 121.223 0.046 0.000 2.127 157 L HA -0.143 4.196 4.340 -0.002 0.000 0.211 157 L C 2.188 179.070 176.870 0.020 0.000 1.089 157 L CA 1.317 56.181 54.840 0.039 0.000 0.757 157 L CB -0.723 41.356 42.059 0.033 0.000 0.899 157 L HN 0.753 nan 8.230 nan 0.000 0.434 158 Q N 0.260 120.062 119.800 0.003 0.000 2.220 158 Q HA 0.225 4.564 4.340 -0.002 0.000 0.205 158 Q C 0.610 176.590 176.000 -0.034 0.000 0.865 158 Q CA 0.130 55.925 55.803 -0.014 0.000 0.960 158 Q CB 0.141 28.869 28.738 -0.018 0.000 1.097 158 Q HN 0.249 nan 8.270 nan 0.000 0.493 159 G N 1.414 110.192 108.800 -0.037 0.000 2.448 159 G HA2 0.383 4.342 3.960 -0.002 0.000 0.285 159 G HA3 0.383 4.342 3.960 -0.002 0.000 0.285 159 G C 0.865 175.702 174.900 -0.104 0.000 1.176 159 G CA -0.664 44.384 45.100 -0.087 0.000 0.852 159 G HN 0.135 nan 8.290 nan 0.000 0.530 160 I N -0.071 120.389 120.570 -0.184 0.000 2.248 160 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 160 I C 2.067 178.106 176.117 -0.129 0.000 1.107 160 I CA 1.224 62.412 61.300 -0.186 0.000 1.373 160 I CB -0.857 36.980 38.000 -0.271 0.000 1.055 160 I HN 0.452 nan 8.210 nan 0.000 0.418 161 H N 1.296 120.313 119.070 -0.087 0.000 2.462 161 H HA 0.329 4.884 4.556 -0.002 0.000 0.292 161 H C 1.524 176.911 175.328 0.097 0.000 1.049 161 H CA 0.611 56.667 56.048 0.013 0.000 1.334 161 H CB -0.512 29.104 29.762 -0.244 0.000 1.404 161 H HN 0.502 nan 8.280 nan 0.000 0.544 162 G N 0.616 109.509 108.800 0.155 0.000 2.655 162 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.680 162 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.680 162 G C -1.037 173.999 174.900 0.227 0.000 1.302 162 G CA -0.313 44.880 45.100 0.155 0.000 0.872 162 G HN 0.318 nan 8.290 nan 0.000 0.540 163 D N -0.140 120.370 120.400 0.182 0.000 2.434 163 D HA 0.296 4.935 4.640 -0.002 0.000 0.252 163 D C 1.658 178.117 176.300 0.265 0.000 1.185 163 D CA 0.136 54.253 54.000 0.195 0.000 0.886 163 D CB 0.980 41.853 40.800 0.122 0.000 1.148 163 D HN 0.561 nan 8.370 nan 0.000 0.483 164 M N 4.333 124.113 119.600 0.300 0.000 2.267 164 M HA -0.142 4.337 4.480 -0.002 0.000 0.263 164 M C 1.182 177.594 176.300 0.186 0.000 1.063 164 M CA 1.454 56.906 55.300 0.254 0.000 1.090 164 M CB -0.335 32.382 32.600 0.194 0.000 1.392 164 M HN 0.401 nan 8.290 nan 0.000 0.422 165 N N -0.413 118.388 118.700 0.169 0.000 2.205 165 N HA -0.134 4.605 4.740 -0.002 0.000 0.186 165 N C 1.665 177.296 175.510 0.202 0.000 1.015 165 N CA 1.750 54.897 53.050 0.161 0.000 0.862 165 N CB -0.239 38.322 38.487 0.123 0.000 0.986 165 N HN 0.332 nan 8.380 nan 0.000 0.429 166 V N 1.764 121.788 119.914 0.183 0.000 2.453 166 V HA -0.123 3.996 4.120 -0.002 0.000 0.247 166 V C 2.263 178.510 176.094 0.254 0.000 1.048 166 V CA 0.987 63.399 62.300 0.186 0.000 1.049 166 V CB -0.248 31.652 31.823 0.127 0.000 0.672 166 V HN 0.206 nan 8.190 nan 0.000 0.457 167 I N -0.394 120.331 120.570 0.257 0.000 2.252 167 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 167 I C 2.234 178.485 176.117 0.224 0.000 1.102 167 I CA 1.530 62.990 61.300 0.266 0.000 1.385 167 I CB -0.270 37.903 38.000 0.288 0.000 1.064 167 I HN 0.254 nan 8.210 nan 0.000 0.414 168 L N -0.362 120.985 121.223 0.207 0.000 2.156 168 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 168 L C 2.473 179.475 176.870 0.220 0.000 1.095 168 L CA 0.935 55.883 54.840 0.179 0.000 0.770 168 L CB -0.638 41.511 42.059 0.149 0.000 0.914 168 L HN 0.542 nan 8.230 nan 0.000 0.439 169 W N 2.960 124.328 121.300 0.112 0.000 2.302 169 W HA -0.200 4.459 4.660 -0.002 0.000 0.320 169 W C -0.728 175.852 176.519 0.103 0.000 1.241 169 W CA 1.948 59.370 57.345 0.130 0.000 1.264 169 W CB -1.614 27.912 29.460 0.110 0.000 1.154 169 W HN 0.113 nan 8.180 nan 0.000 0.483 170 P HA -0.215 nan 4.420 nan 0.000 0.216 170 P C 1.657 178.835 177.300 -0.203 0.000 1.150 170 P CA 2.444 65.493 63.100 -0.085 0.000 0.843 170 P CB -0.306 31.428 31.700 0.057 0.000 0.787 171 I N -1.342 119.148 120.570 -0.134 0.000 2.270 171 I HA -0.169 4.000 4.170 -0.002 0.000 0.239 171 I C 2.474 178.474 176.117 -0.194 0.000 1.080 171 I CA 1.170 62.357 61.300 -0.189 0.000 1.383 171 I CB -0.747 37.196 38.000 -0.096 0.000 1.097 171 I HN -0.107 nan 8.210 nan 0.000 0.420 172 Q N 0.002 119.751 119.800 -0.085 0.000 2.119 172 Q HA -0.165 4.174 4.340 -0.002 0.000 0.201 172 Q C 2.344 178.262 176.000 -0.137 0.000 0.972 172 Q CA 1.855 57.661 55.803 0.006 0.000 0.847 172 Q CB -0.124 28.738 28.738 0.206 0.000 0.903 172 Q HN 0.402 nan 8.270 nan 0.000 0.433 173 S N -0.280 115.189 115.700 -0.385 0.000 2.398 173 S HA 0.011 4.480 4.470 -0.002 0.000 0.220 173 S C 1.978 176.363 174.600 -0.358 0.000 1.046 173 S CA 0.820 58.618 58.200 -0.669 0.000 0.953 173 S CB -0.347 61.890 63.200 -1.605 0.000 0.856 173 S HN 0.451 nan 8.310 nan 0.000 0.506 174 G N 1.391 109.925 108.800 -0.444 0.000 2.422 174 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.218 174 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.218 174 G C 1.317 176.053 174.900 -0.274 0.000 1.146 174 G CA 1.054 45.974 45.100 -0.300 0.000 0.769 174 G HN 0.558 nan 8.290 nan 0.000 0.547 175 I N -0.542 119.871 120.570 -0.263 0.000 2.962 175 I HA 0.144 4.313 4.170 -0.002 0.000 0.246 175 I C 2.579 178.724 176.117 0.047 0.000 1.091 175 I CA 0.075 61.235 61.300 -0.234 0.000 1.469 175 I CB -0.334 37.284 38.000 -0.637 0.000 1.324 175 I HN 0.034 nan 8.210 nan 0.000 0.461 176 L N 0.302 121.539 121.223 0.024 0.000 1.988 176 L HA -0.230 4.109 4.340 -0.002 0.000 0.207 176 L C 2.805 179.879 176.870 0.340 0.000 1.071 176 L CA 1.752 56.768 54.840 0.293 0.000 0.744 176 L CB -0.934 41.194 42.059 0.114 0.000 0.893 176 L HN 0.320 nan 8.230 nan 0.000 0.433 177 H N -0.340 118.694 119.070 -0.060 0.000 2.389 177 H HA -0.203 4.352 4.556 -0.002 0.000 0.299 177 H C 1.926 177.174 175.328 -0.133 0.000 1.081 177 H CA 1.277 57.220 56.048 -0.176 0.000 1.345 177 H CB -0.201 29.101 29.762 -0.766 0.000 1.393 177 H HN 0.242 nan 8.280 nan 0.000 0.520 178 F N -0.002 119.693 119.950 -0.425 0.000 2.192 178 F HA -0.245 4.281 4.527 -0.002 0.000 0.301 178 F C 1.862 177.269 175.800 -0.655 0.000 1.079 178 F CA 1.456 58.864 58.000 -0.988 0.000 1.303 178 F CB -0.352 38.174 39.000 -0.789 0.000 1.024 178 F HN 0.207 nan 8.300 nan 0.000 0.494 179 C N 0.719 119.817 119.300 -0.337 0.000 2.626 179 C HA 0.432 4.891 4.460 -0.002 0.000 0.266 179 C C 1.945 176.609 174.990 -0.543 0.000 1.317 179 C CA 0.631 59.367 59.018 -0.471 0.000 1.716 179 C CB -1.019 26.552 27.740 -0.282 0.000 1.819 179 C HN 0.897 nan 8.230 nan 0.000 0.578 180 G N -0.128 108.423 108.800 -0.416 0.000 2.213 180 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.226 180 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.226 180 G C 0.038 174.899 174.900 -0.064 0.000 0.992 180 G CA -0.485 44.419 45.100 -0.326 0.000 0.632 180 G HN 0.348 nan 8.290 nan 0.000 0.511 181 F N 1.956 121.965 119.950 0.098 0.000 2.602 181 F HA 0.380 4.904 4.527 -0.004 0.000 0.367 181 F C 1.320 177.272 175.800 0.254 0.000 1.126 181 F CA 0.651 58.776 58.000 0.209 0.000 1.321 181 F CB 0.545 39.702 39.000 0.261 0.000 1.094 181 F HN 0.154 nan 8.300 nan 0.000 0.594 182 Q N 1.912 121.989 119.800 0.463 0.000 2.274 182 Q HA 0.435 4.774 4.340 -0.002 0.000 0.256 182 Q C -1.070 175.128 176.000 0.331 0.000 0.927 182 Q CA -0.600 55.405 55.803 0.337 0.000 0.939 182 Q CB 1.552 30.398 28.738 0.179 0.000 1.201 182 Q HN 0.363 nan 8.270 nan 0.000 0.426 183 V N 5.002 125.123 119.914 0.345 0.000 2.394 183 V HA 0.336 4.455 4.120 -0.002 0.000 0.282 183 V C 0.139 176.357 176.094 0.205 0.000 1.031 183 V CA -0.589 61.883 62.300 0.288 0.000 0.881 183 V CB 0.850 32.901 31.823 0.379 0.000 0.982 183 V HN 0.661 nan 8.190 nan 0.000 0.451 184 L N 2.831 124.144 121.223 0.150 0.000 2.431 184 L HA 0.475 4.814 4.340 -0.002 0.000 0.260 184 L C 0.719 177.649 176.870 0.100 0.000 1.098 184 L CA -0.797 54.108 54.840 0.109 0.000 0.800 184 L CB 0.611 42.733 42.059 0.104 0.000 1.210 184 L HN 0.595 nan 8.230 nan 0.000 0.465 185 E N 2.226 122.471 120.200 0.076 0.000 2.452 185 E HA 0.032 4.381 4.350 -0.002 0.000 0.261 185 E C -2.197 174.434 176.600 0.051 0.000 0.987 185 E CA -1.337 55.096 56.400 0.056 0.000 0.926 185 E CB -0.045 29.684 29.700 0.048 0.000 0.934 185 E HN 0.285 nan 8.360 nan 0.000 0.452 186 P HA -0.012 nan 4.420 nan 0.000 0.275 186 P C -0.880 176.353 177.300 -0.110 0.000 1.228 186 P CA -0.280 62.795 63.100 -0.042 0.000 0.786 186 P CB 0.779 32.443 31.700 -0.060 0.000 0.927 187 Q N 2.201 121.865 119.800 -0.227 0.000 2.377 187 Q HA 0.358 4.697 4.340 -0.002 0.000 0.249 187 Q C -1.067 174.686 176.000 -0.411 0.000 1.005 187 Q CA -0.017 55.580 55.803 -0.344 0.000 0.912 187 Q CB -0.339 27.957 28.738 -0.737 0.000 1.223 187 Q HN 0.375 nan 8.270 nan 0.000 0.459 188 L N 3.699 124.711 121.223 -0.351 0.000 2.280 188 L HA 0.492 4.831 4.340 -0.002 0.000 0.287 188 L C -0.046 176.535 176.870 -0.480 0.000 1.023 188 L CA -0.716 53.817 54.840 -0.512 0.000 0.819 188 L CB 1.470 43.169 42.059 -0.600 0.000 1.212 188 L HN 0.631 nan 8.230 nan 0.000 0.420 189 T N -0.432 113.834 114.554 -0.479 0.000 2.963 189 T HA 0.434 4.783 4.350 -0.002 0.000 0.343 189 T C -0.405 174.123 174.700 -0.287 0.000 1.146 189 T CA -0.523 61.399 62.100 -0.297 0.000 1.016 189 T CB -0.035 68.715 68.868 -0.197 0.000 1.046 189 T HN 0.166 nan 8.240 nan 0.000 0.496 190 Y N 2.439 122.665 120.300 -0.123 0.000 2.326 190 Y HA 0.331 4.880 4.550 -0.001 0.000 0.333 190 Y C 1.565 177.426 175.900 -0.065 0.000 1.240 190 Y CA 0.074 58.123 58.100 -0.085 0.000 1.365 190 Y CB 0.770 39.213 38.460 -0.030 0.000 1.289 190 Y HN 0.982 nan 8.280 nan 0.000 0.548 191 S N 0.471 116.274 115.700 0.173 0.000 3.378 191 S HA -0.276 4.193 4.470 -0.002 0.000 0.365 191 S C 0.781 175.373 174.600 -0.013 0.000 0.951 191 S CA 0.537 58.805 58.200 0.113 0.000 1.274 191 S CB -1.845 61.473 63.200 0.196 0.000 0.915 191 S HN 0.705 nan 8.310 nan 0.000 0.513 192 I N 1.276 121.778 120.570 -0.113 0.000 2.756 192 I HA 0.132 4.301 4.170 -0.002 0.000 0.262 192 I C 2.022 177.991 176.117 -0.247 0.000 1.225 192 I CA 1.492 62.645 61.300 -0.245 0.000 1.472 192 I CB -0.776 37.035 38.000 -0.314 0.000 1.094 192 I HN 0.613 nan 8.210 nan 0.000 0.454 193 G N -1.157 107.493 108.800 -0.249 0.000 2.813 193 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.209 193 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.209 193 G C 1.051 175.681 174.900 -0.451 0.000 1.150 193 G CA 0.215 45.104 45.100 -0.352 0.000 0.785 193 G HN 0.526 nan 8.290 nan 0.000 0.535 194 H N -0.096 118.933 119.070 -0.068 0.000 2.567 194 H HA 0.196 4.750 4.556 -0.002 0.000 0.267 194 H C -0.150 175.138 175.328 -0.066 0.000 1.148 194 H CA -0.102 55.914 56.048 -0.054 0.000 1.031 194 H CB 0.471 30.211 29.762 -0.036 0.000 1.691 194 H HN 0.038 nan 8.280 nan 0.000 0.588 195 T N 3.383 117.919 114.554 -0.029 0.000 2.767 195 T HA 0.279 4.628 4.350 -0.002 0.000 0.284 195 T C -2.307 172.353 174.700 -0.066 0.000 0.973 195 T CA -1.377 60.686 62.100 -0.062 0.000 0.996 195 T CB 2.029 70.809 68.868 -0.147 0.000 0.927 195 T HN 0.019 nan 8.240 nan 0.000 0.456 196 P HA 0.108 nan 4.420 nan 0.000 0.266 196 P C 0.658 177.938 177.300 -0.034 0.000 1.193 196 P CA -0.127 62.958 63.100 -0.026 0.000 0.770 196 P CB 0.418 32.109 31.700 -0.014 0.000 0.836 197 A N 3.542 126.351 122.820 -0.019 0.000 1.917 197 A HA -0.257 4.062 4.320 -0.002 0.000 0.219 197 A C 1.801 179.387 177.584 0.005 0.000 1.182 197 A CA 2.219 54.252 52.037 -0.007 0.000 0.633 197 A CB -1.276 17.727 19.000 0.004 0.000 0.819 197 A HN 0.726 nan 8.150 nan 0.000 0.448 198 D N 0.208 120.611 120.400 0.004 0.000 2.117 198 D HA -0.084 4.555 4.640 -0.002 0.000 0.197 198 D C 1.997 178.305 176.300 0.012 0.000 0.987 198 D CA 1.428 55.435 54.000 0.012 0.000 0.829 198 D CB -0.619 40.186 40.800 0.009 0.000 0.961 198 D HN 0.424 nan 8.370 nan 0.000 0.460 199 A N 1.318 124.136 122.820 -0.004 0.000 1.933 199 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 199 A C 2.399 179.974 177.584 -0.016 0.000 1.175 199 A CA 1.244 53.274 52.037 -0.011 0.000 0.628 199 A CB -0.622 18.361 19.000 -0.028 0.000 0.814 199 A HN 0.127 nan 8.150 nan 0.000 0.444 200 R N -0.560 119.915 120.500 -0.041 0.000 2.096 200 R HA -0.084 4.255 4.340 -0.002 0.000 0.235 200 R C 1.902 178.290 176.300 0.146 0.000 1.127 200 R CA 1.366 57.439 56.100 -0.046 0.000 0.968 200 R CB -0.385 29.862 30.300 -0.088 0.000 0.861 200 R HN 0.452 nan 8.270 nan 0.000 0.440 201 I N 1.455 122.087 120.570 0.103 0.000 2.179 201 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 201 I C 2.311 178.488 176.117 0.099 0.000 1.088 201 I CA 1.515 62.878 61.300 0.106 0.000 1.357 201 I CB -1.212 36.826 38.000 0.063 0.000 1.051 201 I HN 0.237 nan 8.210 nan 0.000 0.409 202 Q N 0.385 120.230 119.800 0.075 0.000 2.167 202 Q HA -0.086 4.253 4.340 -0.002 0.000 0.202 202 Q C 2.373 178.430 176.000 0.096 0.000 0.970 202 Q CA 1.201 57.045 55.803 0.068 0.000 0.855 202 Q CB -0.355 28.411 28.738 0.046 0.000 0.911 202 Q HN 0.510 nan 8.270 nan 0.000 0.438 203 I N 0.783 121.425 120.570 0.120 0.000 2.179 203 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 203 I C 2.296 178.545 176.117 0.219 0.000 1.088 203 I CA 1.032 62.428 61.300 0.160 0.000 1.357 203 I CB -0.268 37.836 38.000 0.173 0.000 1.051 203 I HN 0.102 nan 8.210 nan 0.000 0.409 204 L N -0.031 121.335 121.223 0.239 0.000 2.083 204 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 204 L C 2.583 179.538 176.870 0.142 0.000 1.083 204 L CA 1.106 56.048 54.840 0.169 0.000 0.752 204 L CB -0.554 41.553 42.059 0.079 0.000 0.899 204 L HN 0.209 nan 8.230 nan 0.000 0.433 205 E N 0.156 120.420 120.200 0.106 0.000 2.150 205 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 205 E C 2.188 178.837 176.600 0.082 0.000 0.985 205 E CA 1.180 57.620 56.400 0.068 0.000 0.814 205 E CB -0.254 29.476 29.700 0.050 0.000 0.752 205 E HN 0.494 nan 8.360 nan 0.000 0.466 206 G N 0.199 109.070 108.800 0.118 0.000 2.408 206 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 206 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 206 G C 1.472 176.492 174.900 0.199 0.000 1.150 206 G CA 0.405 45.581 45.100 0.126 0.000 0.776 206 G HN 0.356 nan 8.290 nan 0.000 0.542 207 W N 1.401 122.690 121.300 -0.019 0.000 2.379 207 W HA -0.054 4.613 4.660 0.011 0.000 0.307 207 W C 2.387 178.871 176.519 -0.059 0.000 1.200 207 W CA 1.075 58.393 57.345 -0.045 0.000 1.297 207 W CB 0.107 29.528 29.460 -0.065 0.000 1.140 207 W HN 0.157 nan 8.180 nan 0.000 0.507 208 K N 0.223 120.583 120.400 -0.067 0.000 2.063 208 K HA -0.219 4.100 4.320 -0.002 0.000 0.208 208 K C 2.113 178.616 176.600 -0.162 0.000 1.048 208 K CA 1.210 57.360 56.287 -0.228 0.000 0.928 208 K CB -0.380 32.045 32.500 -0.125 0.000 0.713 208 K HN -0.119 nan 8.250 nan 0.000 0.442 209 K N 1.365 121.734 120.400 -0.051 0.000 2.032 209 K HA -0.154 4.165 4.320 -0.002 0.000 0.209 209 K C 2.083 178.665 176.600 -0.030 0.000 1.048 209 K CA 1.303 57.576 56.287 -0.023 0.000 0.927 209 K CB -0.210 32.301 32.500 0.019 0.000 0.712 209 K HN 0.101 nan 8.250 nan 0.000 0.441 210 R N 0.602 121.096 120.500 -0.009 0.000 2.081 210 R HA -0.056 4.283 4.340 -0.002 0.000 0.235 210 R C 2.347 178.591 176.300 -0.094 0.000 1.131 210 R CA 1.104 57.208 56.100 0.007 0.000 0.960 210 R CB -0.279 30.098 30.300 0.128 0.000 0.856 210 R HN 0.136 nan 8.270 nan 0.000 0.436 211 L N 0.714 121.763 121.223 -0.289 0.000 2.353 211 L HA -0.130 4.209 4.340 -0.002 0.000 0.220 211 L C 1.962 178.725 176.870 -0.178 0.000 1.133 211 L CA 1.122 55.730 54.840 -0.386 0.000 0.798 211 L CB -0.280 41.362 42.059 -0.695 0.000 0.922 211 L HN 0.307 nan 8.230 nan 0.000 0.445 212 E N 0.125 120.273 120.200 -0.088 0.000 2.204 212 E HA -0.111 4.238 4.350 -0.002 0.000 0.194 212 E C 0.726 177.381 176.600 0.091 0.000 0.989 212 E CA 0.727 57.134 56.400 0.011 0.000 0.824 212 E CB 0.143 29.845 29.700 0.004 0.000 0.756 212 E HN 0.499 nan 8.360 nan 0.000 0.477 213 N N 0.056 118.806 118.700 0.084 0.000 2.377 213 N HA 0.053 4.792 4.740 -0.002 0.000 0.259 213 N C 0.771 176.375 175.510 0.157 0.000 1.332 213 N CA 0.030 53.161 53.050 0.134 0.000 0.877 213 N CB 0.798 39.342 38.487 0.094 0.000 1.299 213 N HN 0.060 nan 8.380 nan 0.000 0.501 214 I N 0.467 121.128 120.570 0.152 0.000 2.208 214 I HA -0.153 4.016 4.170 -0.002 0.000 0.245 214 I C 2.063 178.334 176.117 0.257 0.000 1.097 214 I CA 1.421 62.810 61.300 0.149 0.000 1.363 214 I CB -0.061 37.966 38.000 0.045 0.000 1.051 214 I HN 0.364 nan 8.210 nan 0.000 0.413 215 W N 1.210 122.627 121.300 0.194 0.000 2.374 215 W HA -0.214 4.442 4.660 -0.005 0.000 0.288 215 W C 1.226 177.829 176.519 0.140 0.000 1.218 215 W CA 1.464 58.938 57.345 0.214 0.000 1.245 215 W CB -0.113 29.512 29.460 0.275 0.000 1.126 215 W HN 0.223 nan 8.180 nan 0.000 0.545 216 D N 0.469 120.990 120.400 0.203 0.000 2.349 216 D HA -0.010 4.629 4.640 -0.002 0.000 0.224 216 D C 0.070 176.386 176.300 0.026 0.000 1.029 216 D CA 0.603 54.655 54.000 0.087 0.000 0.879 216 D CB -0.132 40.745 40.800 0.129 0.000 0.906 216 D HN 0.289 nan 8.370 nan 0.000 0.528 217 E N 0.913 121.127 120.200 0.023 0.000 2.398 217 E HA 0.100 4.449 4.350 -0.002 0.000 0.263 217 E C 0.457 177.051 176.600 -0.009 0.000 1.046 217 E CA 0.060 56.472 56.400 0.019 0.000 0.908 217 E CB 0.711 30.435 29.700 0.041 0.000 0.963 217 E HN 0.047 nan 8.360 nan 0.000 0.431 218 T N 0.878 115.438 114.554 0.010 0.000 2.832 218 T HA 0.288 4.637 4.350 -0.002 0.000 0.296 218 T C -2.086 172.628 174.700 0.023 0.000 0.968 218 T CA -1.743 60.365 62.100 0.013 0.000 1.107 218 T CB 0.987 69.868 68.868 0.022 0.000 0.916 218 T HN 0.202 nan 8.240 nan 0.000 0.517 219 P HA 0.276 nan 4.420 nan 0.000 0.274 219 P C 0.169 177.497 177.300 0.046 0.000 1.256 219 P CA -0.782 62.352 63.100 0.057 0.000 0.795 219 P CB 0.832 32.585 31.700 0.088 0.000 1.038 220 L N 0.190 121.424 121.223 0.019 0.000 2.479 220 L HA 0.064 4.403 4.340 -0.002 0.000 0.270 220 L C 0.826 177.572 176.870 -0.207 0.000 1.236 220 L CA -0.153 54.620 54.840 -0.112 0.000 0.823 220 L CB -0.415 41.510 42.059 -0.223 0.000 1.098 220 L HN 0.399 nan 8.230 nan 0.000 0.500 221 Y N 1.353 121.431 120.300 -0.369 0.000 2.326 221 Y HA 0.479 5.027 4.550 -0.003 0.000 0.337 221 Y C -0.895 174.714 175.900 -0.485 0.000 1.023 221 Y CA -0.495 57.433 58.100 -0.287 0.000 1.143 221 Y CB 0.625 39.006 38.460 -0.131 0.000 1.183 221 Y HN 0.179 nan 8.280 nan 0.000 0.485 222 F N 3.593 123.046 119.950 -0.830 0.000 2.576 222 F HA 0.683 5.208 4.527 -0.003 0.000 0.313 222 F C 0.041 175.388 175.800 -0.756 0.000 1.078 222 F CA -1.200 56.480 58.000 -0.535 0.000 0.921 222 F CB 1.457 40.177 39.000 -0.467 0.000 1.232 222 F HN 0.644 nan 8.300 nan 0.000 0.459 223 A N 3.307 126.094 122.820 -0.055 0.000 2.524 223 A HA 0.463 4.782 4.320 -0.002 0.000 0.250 223 A C -2.462 175.230 177.584 0.180 0.000 1.078 223 A CA -1.079 51.006 52.037 0.079 0.000 0.761 223 A CB -0.706 18.454 19.000 0.267 0.000 1.012 223 A HN 0.427 nan 8.150 nan 0.000 0.500 224 P HA 0.068 nan 4.420 nan 0.000 0.269 224 P C 0.986 178.464 177.300 0.298 0.000 1.209 224 P CA 0.280 63.503 63.100 0.205 0.000 0.776 224 P CB 0.812 32.610 31.700 0.163 0.000 0.876 225 S N 0.353 116.209 115.700 0.260 0.000 2.474 225 S HA -0.136 4.333 4.470 -0.002 0.000 0.235 225 S C 1.701 176.490 174.600 0.315 0.000 0.997 225 S CA 1.098 59.487 58.200 0.315 0.000 0.949 225 S CB -1.236 62.074 63.200 0.183 0.000 0.766 225 S HN 0.506 nan 8.310 nan 0.000 0.517 226 S N 1.719 117.534 115.700 0.192 0.000 2.507 226 S HA 0.119 4.588 4.470 -0.002 0.000 0.235 226 S C 1.535 176.173 174.600 0.064 0.000 0.988 226 S CA 0.492 58.760 58.200 0.114 0.000 0.944 226 S CB -0.808 62.440 63.200 0.078 0.000 0.762 226 S HN 0.616 nan 8.310 nan 0.000 0.526 227 L N -0.534 120.712 121.223 0.039 0.000 2.558 227 L HA 0.369 4.708 4.340 -0.002 0.000 0.225 227 L C -0.237 176.359 176.870 -0.456 0.000 1.128 227 L CA 0.008 54.697 54.840 -0.251 0.000 0.868 227 L CB -0.220 41.564 42.059 -0.457 0.000 1.006 227 L HN 0.250 nan 8.230 nan 0.000 0.454 228 F N -1.233 118.710 119.950 -0.011 0.000 2.538 228 F HA 0.308 4.834 4.527 -0.002 0.000 0.325 228 F C 0.392 176.176 175.800 -0.026 0.000 1.066 228 F CA -1.291 56.705 58.000 -0.007 0.000 0.946 228 F CB 0.804 39.825 39.000 0.036 0.000 1.199 228 F HN -0.220 nan 8.300 nan 0.000 0.473 229 D N 3.102 123.574 120.400 0.120 0.000 2.453 229 D HA 0.181 4.820 4.640 -0.002 0.000 0.223 229 D C 0.122 176.320 176.300 -0.170 0.000 1.183 229 D CA 0.120 54.107 54.000 -0.022 0.000 0.933 229 D CB 0.520 41.288 40.800 -0.052 0.000 1.038 229 D HN 0.384 nan 8.370 nan 0.000 0.513 230 L N 4.040 125.177 121.223 -0.144 0.000 2.530 230 L HA 0.055 4.394 4.340 -0.002 0.000 0.247 230 L C 0.740 177.253 176.870 -0.595 0.000 1.416 230 L CA -0.084 54.561 54.840 -0.324 0.000 1.202 230 L CB -1.072 40.983 42.059 -0.007 0.000 1.415 230 L HN 0.258 nan 8.230 nan 0.000 0.443 231 N N -0.692 117.397 118.700 -1.017 0.000 2.598 231 N HA 0.140 4.879 4.740 -0.002 0.000 0.263 231 N C 0.089 175.185 175.510 -0.689 0.000 1.254 231 N CA -0.744 51.918 53.050 -0.646 0.000 0.863 231 N CB 0.830 39.185 38.487 -0.219 0.000 1.586 231 N HN -0.131 nan 8.380 nan 0.000 0.491 232 F N 1.321 121.138 119.950 -0.221 0.000 2.026 232 F HA -0.210 4.316 4.527 -0.001 0.000 0.296 232 F C 2.599 178.396 175.800 -0.005 0.000 1.133 232 F CA 2.467 60.473 58.000 0.010 0.000 1.188 232 F CB -0.381 38.668 39.000 0.081 0.000 0.968 232 F HN 0.666 nan 8.300 nan 0.000 0.476 233 Q N 0.627 120.536 119.800 0.182 0.000 2.576 233 Q HA -0.038 4.301 4.340 -0.002 0.000 0.218 233 Q C 1.235 177.264 176.000 0.047 0.000 0.983 233 Q CA 1.343 57.206 55.803 0.100 0.000 0.920 233 Q CB -0.717 28.061 28.738 0.067 0.000 0.973 233 Q HN 0.356 nan 8.270 nan 0.000 0.528 234 A N 0.020 122.838 122.820 -0.003 0.000 2.167 234 A HA 0.571 4.890 4.320 -0.002 0.000 0.208 234 A C 1.716 179.309 177.584 0.015 0.000 1.198 234 A CA 0.278 52.301 52.037 -0.022 0.000 0.863 234 A CB -0.118 18.832 19.000 -0.084 0.000 0.904 234 A HN 0.796 nan 8.150 nan 0.000 0.484 235 G N -1.790 107.034 108.800 0.040 0.000 2.136 235 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.242 235 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.242 235 G C 0.385 175.457 174.900 0.286 0.000 0.989 235 G CA -0.005 45.195 45.100 0.167 0.000 0.682 235 G HN 0.922 nan 8.290 nan 0.000 0.522 236 F N -2.130 117.825 119.950 0.009 0.000 3.093 236 F HA -0.212 4.314 4.527 -0.002 0.000 0.287 236 F C 1.194 177.093 175.800 0.165 0.000 0.882 236 F CA 1.123 59.148 58.000 0.041 0.000 1.063 236 F CB -1.717 37.258 39.000 -0.041 0.000 1.097 236 F HN 0.419 nan 8.300 nan 0.000 0.604 237 L N -0.184 121.194 121.223 0.258 0.000 2.399 237 L HA 0.413 4.752 4.340 -0.002 0.000 0.265 237 L C 1.066 178.073 176.870 0.227 0.000 1.089 237 L CA -1.009 53.992 54.840 0.269 0.000 0.802 237 L CB 0.710 42.854 42.059 0.142 0.000 1.180 237 L HN 0.023 nan 8.230 nan 0.000 0.454 238 M N 1.325 120.977 119.600 0.086 0.000 2.246 238 M HA 0.001 4.480 4.480 -0.002 0.000 0.327 238 M C 0.173 176.387 176.300 -0.143 0.000 1.090 238 M CA 0.560 55.685 55.300 -0.292 0.000 1.087 238 M CB 0.092 32.461 32.600 -0.384 0.000 1.587 238 M HN 0.423 nan 8.290 nan 0.000 0.444 239 K N 2.171 122.469 120.400 -0.170 0.000 2.355 239 K HA -0.013 4.306 4.320 -0.002 0.000 0.270 239 K C 0.956 177.508 176.600 -0.080 0.000 1.003 239 K CA -0.105 56.127 56.287 -0.091 0.000 0.957 239 K CB 0.605 33.056 32.500 -0.080 0.000 0.939 239 K HN 0.542 nan 8.250 nan 0.000 0.482 240 K N 2.542 122.913 120.400 -0.048 0.000 2.015 240 K HA -0.319 4.000 4.320 -0.002 0.000 0.220 240 K C 1.338 177.912 176.600 -0.042 0.000 1.055 240 K CA 2.597 58.862 56.287 -0.037 0.000 0.951 240 K CB -0.004 32.481 32.500 -0.024 0.000 0.725 240 K HN 0.577 nan 8.250 nan 0.000 0.449 241 E N 0.425 120.601 120.200 -0.040 0.000 2.097 241 E HA -0.186 4.163 4.350 -0.002 0.000 0.196 241 E C 2.035 178.606 176.600 -0.048 0.000 1.000 241 E CA 1.681 58.059 56.400 -0.037 0.000 0.804 241 E CB -0.465 29.217 29.700 -0.031 0.000 0.740 241 E HN 0.183 nan 8.360 nan 0.000 0.454 242 V N 1.169 121.040 119.914 -0.071 0.000 2.407 242 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 242 V C 2.342 178.383 176.094 -0.088 0.000 1.055 242 V CA 2.030 64.275 62.300 -0.092 0.000 1.049 242 V CB -0.681 31.049 31.823 -0.155 0.000 0.662 242 V HN 0.265 nan 8.190 nan 0.000 0.455 243 Q N -0.424 119.324 119.800 -0.087 0.000 2.167 243 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 243 Q C 2.021 177.996 176.000 -0.041 0.000 0.970 243 Q CA 1.545 57.308 55.803 -0.067 0.000 0.855 243 Q CB -0.166 28.539 28.738 -0.055 0.000 0.911 243 Q HN 0.684 nan 8.270 nan 0.000 0.438 244 D N 0.795 121.174 120.400 -0.035 0.000 2.091 244 D HA -0.126 4.513 4.640 -0.002 0.000 0.199 244 D C 1.576 177.863 176.300 -0.021 0.000 0.980 244 D CA 0.943 54.929 54.000 -0.024 0.000 0.831 244 D CB -0.110 40.678 40.800 -0.020 0.000 0.987 244 D HN 0.303 nan 8.370 nan 0.000 0.460 245 E N 0.686 120.871 120.200 -0.024 0.000 2.219 245 E HA -0.178 4.171 4.350 -0.002 0.000 0.198 245 E C 1.741 178.333 176.600 -0.014 0.000 0.998 245 E CA 0.713 57.102 56.400 -0.018 0.000 0.818 245 E CB 0.075 29.762 29.700 -0.021 0.000 0.741 245 E HN 0.275 nan 8.360 nan 0.000 0.477 246 E N 0.514 120.703 120.200 -0.019 0.000 2.299 246 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 246 E C 1.760 178.358 176.600 -0.004 0.000 0.998 246 E CA 0.284 56.678 56.400 -0.009 0.000 0.851 246 E CB 0.124 29.813 29.700 -0.017 0.000 0.795 246 E HN 0.146 nan 8.360 nan 0.000 0.492 247 K N 1.703 122.097 120.400 -0.009 0.000 2.089 247 K HA -0.167 4.152 4.320 -0.002 0.000 0.210 247 K C 1.453 178.049 176.600 -0.006 0.000 1.048 247 K CA 1.358 57.640 56.287 -0.008 0.000 0.926 247 K CB -0.554 31.940 32.500 -0.009 0.000 0.714 247 K HN 0.267 nan 8.250 nan 0.000 0.448 248 N N 1.080 119.777 118.700 -0.005 0.000 2.322 248 N HA -0.047 4.692 4.740 -0.002 0.000 0.194 248 N C -0.321 175.190 175.510 0.001 0.000 1.126 248 N CA 0.082 53.129 53.050 -0.004 0.000 0.845 248 N CB 0.248 38.734 38.487 -0.003 0.000 0.976 248 N HN 0.084 nan 8.380 nan 0.000 0.475 249 K N 0.850 121.255 120.400 0.008 0.000 2.183 249 K HA 0.199 4.519 4.320 -0.002 0.000 0.274 249 K C 0.803 177.412 176.600 0.014 0.000 1.009 249 K CA -0.781 55.521 56.287 0.025 0.000 0.888 249 K CB 2.057 34.582 32.500 0.042 0.000 1.078 249 K HN -0.217 nan 8.250 nan 0.000 0.459 250 K N 1.823 122.229 120.400 0.010 0.000 2.002 250 K HA -0.005 4.314 4.320 -0.002 0.000 0.209 250 K C 0.317 176.816 176.600 -0.168 0.000 1.048 250 K CA 1.477 57.706 56.287 -0.096 0.000 0.930 250 K CB -0.025 32.398 32.500 -0.128 0.000 0.714 250 K HN 0.408 nan 8.250 nan 0.000 0.438 251 F N -0.054 119.897 119.950 0.000 0.000 2.370 251 F HA 0.326 4.852 4.527 -0.000 0.000 0.324 251 F C 1.438 177.250 175.800 0.021 0.000 1.116 251 F CA -0.347 57.658 58.000 0.008 0.000 1.123 251 F CB 0.800 39.797 39.000 -0.004 0.000 1.238 251 F HN 0.004 nan 8.300 nan 0.000 0.536 252 G N 1.189 110.156 108.800 0.279 0.000 2.588 252 G HA2 0.373 4.332 3.960 -0.002 0.000 0.281 252 G HA3 0.373 4.332 3.960 -0.002 0.000 0.281 252 G C 0.616 175.640 174.900 0.207 0.000 1.236 252 G CA -0.614 44.602 45.100 0.194 0.000 0.969 252 G HN 0.663 nan 8.290 nan 0.000 0.504 253 L N -0.860 120.486 121.223 0.204 0.000 2.168 253 L HA 0.198 4.537 4.340 -0.002 0.000 0.203 253 L C 1.253 178.322 176.870 0.331 0.000 1.078 253 L CA 0.744 55.751 54.840 0.277 0.000 0.780 253 L CB -0.276 41.978 42.059 0.326 0.000 0.939 253 L HN 0.374 nan 8.230 nan 0.000 0.451 254 S N -2.126 113.722 115.700 0.247 0.000 2.840 254 S HA 0.293 4.762 4.470 -0.002 0.000 0.307 254 S C 0.654 175.212 174.600 -0.070 0.000 1.180 254 S CA -0.672 57.610 58.200 0.136 0.000 0.846 254 S CB 2.016 65.336 63.200 0.199 0.000 1.233 254 S HN -0.217 nan 8.310 nan 0.000 0.548 255 V N 1.351 121.092 119.914 -0.288 0.000 2.307 255 V HA -0.033 4.086 4.120 -0.002 0.000 0.245 255 V C 2.382 178.033 176.094 -0.738 0.000 1.045 255 V CA 2.544 64.596 62.300 -0.413 0.000 1.024 255 V CB -1.069 30.550 31.823 -0.341 0.000 0.651 255 V HN 0.996 nan 8.190 nan 0.000 0.449 256 G N -1.524 106.215 108.800 -1.769 0.000 2.430 256 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.216 256 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.216 256 G C 0.774 175.257 174.900 -0.694 0.000 1.146 256 G CA 0.179 44.424 45.100 -1.426 0.000 0.793 256 G HN 0.657 nan 8.290 nan 0.000 0.537 257 H N -0.444 118.462 119.070 -0.274 0.000 2.452 257 H HA 0.266 4.821 4.556 -0.002 0.000 0.240 257 H C 1.231 176.507 175.328 -0.086 0.000 1.498 257 H CA -0.361 55.628 56.048 -0.099 0.000 1.142 257 H CB 0.132 29.961 29.762 0.111 0.000 1.599 257 H HN 0.642 nan 8.280 nan 0.000 0.527 258 H N -0.599 118.470 119.070 -0.002 0.000 2.502 258 H HA 0.049 4.604 4.556 -0.002 0.000 0.283 258 H C 1.059 176.415 175.328 0.047 0.000 1.015 258 H CA 0.355 56.412 56.048 0.014 0.000 1.298 258 H CB 0.118 29.854 29.762 -0.042 0.000 1.411 258 H HN 0.315 nan 8.280 nan 0.000 0.556 259 L N 0.087 121.147 121.223 -0.272 0.000 4.001 259 L HA -0.289 4.050 4.340 -0.002 0.000 0.413 259 L C 1.451 178.327 176.870 0.010 0.000 1.185 259 L CA 0.681 55.452 54.840 -0.115 0.000 0.963 259 L CB -1.917 40.136 42.059 -0.010 0.000 1.976 259 L HN 0.890 nan 8.230 nan 0.000 0.939 260 G N -1.211 107.704 108.800 0.192 0.000 2.179 260 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.260 260 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.260 260 G C 0.373 175.355 174.900 0.137 0.000 0.977 260 G CA 0.930 46.163 45.100 0.222 0.000 0.641 260 G HN 0.492 nan 8.290 nan 0.000 0.533 261 K N -0.042 120.439 120.400 0.136 0.000 2.380 261 K HA 0.664 4.983 4.320 -0.002 0.000 0.243 261 K C 0.304 176.925 176.600 0.035 0.000 1.071 261 K CA -0.509 55.801 56.287 0.038 0.000 0.942 261 K CB 0.803 33.309 32.500 0.011 0.000 1.324 261 K HN 0.071 nan 8.250 nan 0.000 0.517 262 S N 1.056 116.710 115.700 -0.077 0.000 2.533 262 S HA 0.139 4.608 4.470 -0.002 0.000 0.282 262 S C 0.251 174.998 174.600 0.246 0.000 1.304 262 S CA -0.357 57.810 58.200 -0.055 0.000 1.063 262 S CB -0.138 62.805 63.200 -0.428 0.000 0.881 262 S HN 0.264 nan 8.310 nan 0.000 0.493 263 I N 6.107 126.814 120.570 0.229 0.000 2.396 263 I HA 0.176 4.345 4.170 -0.002 0.000 0.289 263 I C -1.711 174.572 176.117 0.277 0.000 1.056 263 I CA -2.153 59.286 61.300 0.231 0.000 1.365 263 I CB 0.474 38.528 38.000 0.091 0.000 1.407 263 I HN 0.360 nan 8.210 nan 0.000 0.509 264 P HA -0.050 nan 4.420 nan 0.000 0.263 264 P C -0.251 177.007 177.300 -0.071 0.000 1.175 264 P CA -0.022 62.956 63.100 -0.203 0.000 0.761 264 P CB 0.105 31.644 31.700 -0.268 0.000 0.794 265 T N 3.079 117.574 114.554 -0.099 0.000 2.905 265 T HA -0.047 4.302 4.350 -0.002 0.000 0.299 265 T C 0.508 175.197 174.700 -0.019 0.000 1.024 265 T CA 0.419 62.506 62.100 -0.021 0.000 1.151 265 T CB -0.572 68.282 68.868 -0.023 0.000 0.987 265 T HN 0.502 nan 8.240 nan 0.000 0.535 266 D N 1.782 122.194 120.400 0.019 0.000 2.701 266 D HA -0.190 4.449 4.640 -0.002 0.000 0.235 266 D C 1.130 177.440 176.300 0.016 0.000 1.155 266 D CA 0.568 54.585 54.000 0.028 0.000 0.649 266 D CB -1.063 39.751 40.800 0.024 0.000 1.050 266 D HN 0.741 nan 8.370 nan 0.000 0.425 267 N N 0.233 118.945 118.700 0.020 0.000 2.149 267 N HA -0.206 4.533 4.740 -0.002 0.000 0.188 267 N C 1.288 176.800 175.510 0.004 0.000 1.019 267 N CA 1.437 54.497 53.050 0.017 0.000 0.857 267 N CB 0.187 38.703 38.487 0.049 0.000 0.997 267 N HN 0.170 nan 8.380 nan 0.000 0.426 268 Q N -0.796 119.038 119.800 0.055 0.000 2.247 268 Q HA 0.260 4.599 4.340 -0.002 0.000 0.204 268 Q C 1.038 177.070 176.000 0.053 0.000 0.872 268 Q CA 0.104 55.950 55.803 0.071 0.000 0.951 268 Q CB 0.806 29.655 28.738 0.186 0.000 1.099 268 Q HN 0.569 nan 8.270 nan 0.000 0.501 269 I N -0.891 119.702 120.570 0.038 0.000 3.971 269 I HA 0.074 4.243 4.170 -0.002 0.000 0.303 269 I C 0.136 176.266 176.117 0.022 0.000 1.233 269 I CA 0.198 61.518 61.300 0.033 0.000 1.346 269 I CB 0.645 38.675 38.000 0.049 0.000 1.273 269 I HN -0.219 nan 8.210 nan 0.000 0.448 270 K N 2.122 122.529 120.400 0.013 0.000 2.274 270 K HA 0.536 4.855 4.320 -0.002 0.000 0.262 270 K C -0.520 176.078 176.600 -0.004 0.000 0.961 270 K CA -0.358 55.934 56.287 0.007 0.000 0.833 270 K CB 1.952 34.454 32.500 0.002 0.000 1.102 270 K HN -0.023 nan 8.250 nan 0.000 0.436 271 A N 4.287 127.110 122.820 0.004 0.000 3.260 271 A HA 0.087 4.406 4.320 -0.002 0.000 0.268 271 A C 0.842 178.429 177.584 0.005 0.000 1.491 271 A CA -0.317 51.723 52.037 0.005 0.000 1.181 271 A CB -0.275 18.735 19.000 0.018 0.000 1.137 271 A HN 0.561 nan 8.150 nan 0.000 0.642 272 R N 0.075 120.567 120.500 -0.013 0.000 2.543 272 R HA 0.257 4.596 4.340 -0.002 0.000 0.323 272 R C 0.010 176.278 176.300 -0.053 0.000 1.002 272 R CA -0.048 56.038 56.100 -0.023 0.000 1.106 272 R CB -0.411 29.874 30.300 -0.025 0.000 1.280 272 R HN 0.436 nan 8.270 nan 0.000 0.549 273 K N 0.000 120.361 120.400 -0.066 0.000 2.780 273 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 273 K CA 0.000 56.193 56.287 -0.157 0.000 0.838 273 K CB 0.000 32.367 32.500 -0.221 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543