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 1bq5_1_A DATA FIRST_RESID 8 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGMSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGADALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP API 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.239 176.300 -0.102 0.000 2.045 8 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 8 D CB 0.000 40.767 40.800 -0.056 0.000 0.688 9 A N 1.323 124.017 122.820 -0.209 0.000 2.842 9 A HA 0.484 4.805 4.320 0.001 0.000 0.298 9 A C -0.421 176.810 177.584 -0.589 0.000 1.293 9 A CA 0.070 51.777 52.037 -0.549 0.000 0.959 9 A CB -0.035 18.561 19.000 -0.674 0.000 1.119 9 A HN 0.287 nan 8.150 nan 0.000 0.564 10 D N -0.652 119.588 120.400 -0.266 0.000 2.266 10 D HA 0.181 4.822 4.640 0.001 0.000 0.174 10 D C 0.012 176.291 176.300 -0.034 0.000 1.096 10 D CA -0.119 53.832 54.000 -0.082 0.000 0.853 10 D CB 0.023 40.765 40.800 -0.097 0.000 3.128 10 D HN 0.074 nan 8.370 nan 0.000 0.484 11 K N 0.743 121.159 120.400 0.027 0.000 2.620 11 K HA -0.117 4.204 4.320 0.001 0.000 0.398 11 K C 0.111 176.729 176.600 0.030 0.000 0.503 11 K CA -0.123 56.165 56.287 0.002 0.000 1.722 11 K CB -0.860 31.629 32.500 -0.019 0.000 0.818 11 K HN 0.273 nan 8.250 nan 0.000 0.476 12 L N 3.404 124.640 121.223 0.021 0.000 2.499 12 L HA 0.110 4.450 4.340 0.001 0.000 0.281 12 L C -1.901 175.025 176.870 0.093 0.000 1.234 12 L CA -0.944 53.906 54.840 0.017 0.000 0.839 12 L CB -0.562 41.471 42.059 -0.042 0.000 1.104 12 L HN 0.075 nan 8.230 nan 0.000 0.500 13 P HA 0.102 nan 4.420 nan 0.000 0.269 13 P C -1.151 176.205 177.300 0.092 0.000 1.209 13 P CA 0.113 63.263 63.100 0.084 0.000 0.776 13 P CB 0.331 32.045 31.700 0.023 0.000 0.876 14 H N -0.600 118.432 119.070 -0.063 0.000 2.495 14 H HA 0.650 5.206 4.556 0.000 0.000 0.348 14 H C 0.011 175.288 175.328 -0.086 0.000 1.113 14 H CA -0.185 55.816 56.048 -0.079 0.000 1.195 14 H CB 1.592 31.305 29.762 -0.082 0.000 1.521 14 H HN 0.241 nan 8.280 nan 0.000 0.509 15 T N 1.903 116.436 114.554 -0.035 0.000 2.903 15 T HA 0.487 4.838 4.350 0.001 0.000 0.299 15 T C -1.019 173.586 174.700 -0.158 0.000 1.093 15 T CA -0.925 61.127 62.100 -0.079 0.000 1.002 15 T CB 0.905 69.721 68.868 -0.087 0.000 1.127 15 T HN 0.491 nan 8.240 nan 0.000 0.488 16 K N 2.045 122.353 120.400 -0.154 0.000 2.164 16 K HA 0.754 5.075 4.320 0.001 0.000 0.258 16 K C -1.172 175.275 176.600 -0.256 0.000 0.951 16 K CA -0.783 55.380 56.287 -0.208 0.000 0.844 16 K CB 2.099 34.527 32.500 -0.120 0.000 1.099 16 K HN 0.299 nan 8.250 nan 0.000 0.435 17 V N 1.942 121.623 119.914 -0.388 0.000 2.555 17 V HA 0.271 4.392 4.120 0.001 0.000 0.302 17 V C -0.405 175.583 176.094 -0.175 0.000 1.038 17 V CA -0.722 61.363 62.300 -0.358 0.000 0.887 17 V CB 2.128 33.575 31.823 -0.627 0.000 0.991 17 V HN 0.766 nan 8.190 nan 0.000 0.434 18 T N 6.210 120.704 114.554 -0.101 0.000 2.738 18 T HA 0.395 4.745 4.350 0.001 0.000 0.298 18 T C -0.249 174.480 174.700 0.049 0.000 0.962 18 T CA -0.337 61.759 62.100 -0.006 0.000 0.972 18 T CB 0.430 69.305 68.868 0.011 0.000 0.928 18 T HN 0.186 nan 8.240 nan 0.000 0.474 19 L N 4.395 125.680 121.223 0.103 0.000 2.426 19 L HA 0.386 4.727 4.340 0.001 0.000 0.271 19 L C 0.266 177.229 176.870 0.154 0.000 1.169 19 L CA 0.096 55.036 54.840 0.167 0.000 0.836 19 L CB 0.851 43.013 42.059 0.172 0.000 1.112 19 L HN 0.352 nan 8.230 nan 0.000 0.465 20 V N 2.756 122.783 119.914 0.187 0.000 2.815 20 V HA 0.773 4.894 4.120 0.001 0.000 0.314 20 V C 0.022 176.196 176.094 0.134 0.000 1.064 20 V CA -0.929 61.461 62.300 0.151 0.000 0.952 20 V CB 2.079 34.005 31.823 0.172 0.000 1.020 20 V HN 0.957 nan 8.190 nan 0.000 0.439 21 A N 5.888 128.772 122.820 0.107 0.000 2.354 21 A HA 0.708 5.028 4.320 0.001 0.000 0.269 21 A C -2.528 175.112 177.584 0.094 0.000 1.109 21 A CA -1.337 50.755 52.037 0.092 0.000 0.800 21 A CB 0.068 19.111 19.000 0.071 0.000 1.045 21 A HN 0.672 nan 8.150 nan 0.000 0.489 22 P HA 0.067 nan 4.420 nan 0.000 0.266 22 P C -1.886 175.457 177.300 0.072 0.000 1.193 22 P CA -0.536 62.611 63.100 0.079 0.000 0.770 22 P CB 0.229 31.967 31.700 0.064 0.000 0.836 23 P HA 0.079 nan 4.420 nan 0.000 0.257 23 P C 0.036 177.460 177.300 0.207 0.000 1.281 23 P CA 0.399 63.562 63.100 0.104 0.000 0.826 23 P CB 0.523 32.245 31.700 0.035 0.000 1.237 24 Q N -0.028 119.882 119.800 0.184 0.000 2.382 24 Q HA 0.365 4.705 4.340 0.001 0.000 0.229 24 Q C -0.303 175.768 176.000 0.117 0.000 1.006 24 Q CA -0.033 55.872 55.803 0.170 0.000 0.916 24 Q CB 1.015 29.839 28.738 0.144 0.000 1.235 24 Q HN -0.115 nan 8.270 nan 0.000 0.512 25 V N 1.379 121.344 119.914 0.085 0.000 2.604 25 V HA 0.261 4.381 4.120 0.001 0.000 0.305 25 V C -0.741 175.402 176.094 0.083 0.000 1.043 25 V CA -1.044 61.283 62.300 0.045 0.000 0.888 25 V CB 1.319 33.135 31.823 -0.011 0.000 0.995 25 V HN 0.931 nan 8.190 nan 0.000 0.429 26 H N 4.242 123.416 119.070 0.174 0.000 2.948 26 H HA 0.321 4.878 4.556 0.001 0.000 0.351 26 H C -2.628 172.855 175.328 0.258 0.000 1.079 26 H CA -1.713 54.445 56.048 0.184 0.000 1.407 26 H CB -0.460 29.412 29.762 0.183 0.000 1.373 26 H HN 0.391 nan 8.280 nan 0.000 0.605 27 P HA 0.125 nan 4.420 nan 0.000 0.265 27 P C -0.958 176.556 177.300 0.357 0.000 1.187 27 P CA 0.587 63.816 63.100 0.215 0.000 0.766 27 P CB 0.195 31.975 31.700 0.133 0.000 0.820 28 H N -2.179 116.974 119.070 0.138 0.000 2.987 28 H HA 0.510 5.066 4.556 0.001 0.000 0.316 28 H C -1.257 174.133 175.328 0.105 0.000 1.380 28 H CA -1.074 55.069 56.048 0.158 0.000 1.160 28 H CB 0.804 30.651 29.762 0.142 0.000 1.865 28 H HN 0.251 nan 8.280 nan 0.000 0.521 29 E N 0.829 121.143 120.200 0.191 0.000 2.214 29 E HA 0.180 4.530 4.350 0.001 0.000 0.274 29 E C -0.027 176.730 176.600 0.262 0.000 0.977 29 E CA -0.727 55.731 56.400 0.096 0.000 0.827 29 E CB 2.361 32.104 29.700 0.071 0.000 1.130 29 E HN 0.609 nan 8.360 nan 0.000 0.394 30 Q N 0.943 120.793 119.800 0.083 0.000 1.775 30 Q HA 0.108 4.449 4.340 0.001 0.000 0.303 30 Q C 0.428 176.545 176.000 0.194 0.000 0.954 30 Q CA 0.302 56.173 55.803 0.114 0.000 0.883 30 Q CB -0.185 28.476 28.738 -0.127 0.000 0.916 30 Q HN 0.598 nan 8.270 nan 0.000 0.427 31 A N 1.008 123.863 122.820 0.058 0.000 2.445 31 A HA 0.318 4.638 4.320 0.001 0.000 0.242 31 A C -0.447 177.111 177.584 -0.045 0.000 1.075 31 A CA 0.210 52.260 52.037 0.022 0.000 0.777 31 A CB 0.238 19.240 19.000 0.004 0.000 1.013 31 A HN 0.374 nan 8.150 nan 0.000 0.493 32 T N 2.292 116.760 114.554 -0.142 0.000 2.916 32 T HA 0.497 4.848 4.350 0.001 0.000 0.298 32 T C -0.632 173.986 174.700 -0.136 0.000 1.031 32 T CA -0.944 61.033 62.100 -0.205 0.000 0.993 32 T CB 1.562 70.174 68.868 -0.428 0.000 1.045 32 T HN 0.685 nan 8.240 nan 0.000 0.454 33 K N 1.354 121.696 120.400 -0.096 0.000 2.300 33 K HA 0.649 4.969 4.320 0.001 0.000 0.264 33 K C -0.853 175.704 176.600 -0.071 0.000 1.083 33 K CA -0.406 55.840 56.287 -0.068 0.000 0.958 33 K CB 0.716 33.188 32.500 -0.047 0.000 1.318 33 K HN 0.719 nan 8.250 nan 0.000 0.448 34 S N 1.419 117.074 115.700 -0.076 0.000 2.680 34 S HA 0.457 4.927 4.470 0.001 0.000 0.284 34 S C -0.791 173.773 174.600 -0.059 0.000 1.055 34 S CA -0.343 57.817 58.200 -0.067 0.000 0.849 34 S CB 0.389 63.539 63.200 -0.084 0.000 1.068 34 S HN 0.793 nan 8.310 nan 0.000 0.453 35 G N 1.553 110.332 108.800 -0.036 0.000 2.535 35 G HA2 0.710 4.670 3.960 0.001 0.000 0.303 35 G HA3 0.710 4.670 3.960 0.001 0.000 0.303 35 G C -2.873 172.021 174.900 -0.010 0.000 1.237 35 G CA -1.723 43.366 45.100 -0.019 0.000 0.986 35 G HN 0.633 nan 8.290 nan 0.000 0.494 36 P HA 0.111 nan 4.420 nan 0.000 0.264 36 P C -0.265 177.057 177.300 0.037 0.000 1.179 36 P CA 0.408 63.530 63.100 0.036 0.000 0.763 36 P CB 0.517 32.265 31.700 0.080 0.000 0.806 37 K N 0.438 120.856 120.400 0.030 0.000 2.469 37 K HA 0.561 4.882 4.320 0.001 0.000 0.268 37 K C -1.608 174.958 176.600 -0.056 0.000 1.027 37 K CA -1.012 55.262 56.287 -0.022 0.000 0.893 37 K CB 1.142 33.617 32.500 -0.040 0.000 1.460 37 K HN 0.049 nan 8.250 nan 0.000 0.449 38 V N 2.056 121.829 119.914 -0.234 0.000 2.333 38 V HA 0.230 4.350 4.120 0.001 0.000 0.274 38 V C -0.544 175.365 176.094 -0.309 0.000 1.028 38 V CA -0.772 61.304 62.300 -0.373 0.000 0.851 38 V CB 1.226 32.473 31.823 -0.960 0.000 1.000 38 V HN 0.498 nan 8.190 nan 0.000 0.456 39 V N 4.995 124.764 119.914 -0.242 0.000 2.407 39 V HA 0.397 4.518 4.120 0.001 0.000 0.278 39 V C 0.165 176.006 176.094 -0.421 0.000 1.037 39 V CA -0.705 61.389 62.300 -0.343 0.000 0.900 39 V CB 1.294 32.915 31.823 -0.336 0.000 0.983 39 V HN 0.860 nan 8.190 nan 0.000 0.459 40 E N 4.187 124.119 120.200 -0.447 0.000 2.175 40 E HA 0.633 4.984 4.350 0.001 0.000 0.278 40 E C -1.451 174.894 176.600 -0.425 0.000 0.969 40 E CA -0.255 55.970 56.400 -0.291 0.000 0.796 40 E CB 1.645 31.264 29.700 -0.135 0.000 1.104 40 E HN 0.555 nan 8.360 nan 0.000 0.395 41 F N 0.304 120.211 119.950 -0.071 0.000 2.588 41 F HA 0.428 4.955 4.527 0.000 0.000 0.314 41 F C 0.183 175.967 175.800 -0.027 0.000 1.069 41 F CA -0.769 57.196 58.000 -0.058 0.000 0.931 41 F CB 2.374 41.334 39.000 -0.065 0.000 1.260 41 F HN 0.138 nan 8.300 nan 0.000 0.465 42 T N 3.049 117.716 114.554 0.188 0.000 2.848 42 T HA 0.640 4.991 4.350 0.001 0.000 0.285 42 T C -0.725 174.043 174.700 0.114 0.000 0.995 42 T CA -0.578 61.594 62.100 0.120 0.000 0.970 42 T CB 1.249 70.164 68.868 0.079 0.000 0.976 42 T HN 0.438 nan 8.240 nan 0.000 0.441 43 M N 2.352 122.015 119.600 0.104 0.000 2.327 43 M HA 0.408 4.888 4.480 0.001 0.000 0.298 43 M C -0.757 175.620 176.300 0.130 0.000 1.065 43 M CA -0.632 54.738 55.300 0.117 0.000 0.916 43 M CB 2.440 35.102 32.600 0.104 0.000 1.630 43 M HN 0.483 nan 8.290 nan 0.000 0.442 44 T N 3.968 118.591 114.554 0.114 0.000 2.779 44 T HA 0.579 4.929 4.350 0.001 0.000 0.280 44 T C -0.047 174.685 174.700 0.054 0.000 0.987 44 T CA -0.532 61.616 62.100 0.079 0.000 0.966 44 T CB 0.816 69.716 68.868 0.053 0.000 0.933 44 T HN 0.439 nan 8.240 nan 0.000 0.442 45 I N 2.674 123.244 120.570 -0.000 0.000 2.575 45 I HA 0.249 4.419 4.170 0.001 0.000 0.285 45 I C 0.771 176.806 176.117 -0.137 0.000 1.085 45 I CA 0.053 61.260 61.300 -0.155 0.000 1.403 45 I CB 0.596 38.415 38.000 -0.303 0.000 1.409 45 I HN 0.584 nan 8.210 nan 0.000 0.557 46 E N 5.611 125.698 120.200 -0.188 0.000 2.283 46 E HA 0.272 4.622 4.350 0.001 0.000 0.258 46 E C -1.275 175.222 176.600 -0.172 0.000 0.893 46 E CA -0.587 55.735 56.400 -0.131 0.000 0.798 46 E CB 1.086 30.738 29.700 -0.080 0.000 1.242 46 E HN 0.526 nan 8.360 nan 0.000 0.414 47 E N 4.035 124.152 120.200 -0.138 0.000 2.229 47 E HA 0.258 4.608 4.350 0.001 0.000 0.283 47 E C -0.639 175.907 176.600 -0.090 0.000 1.030 47 E CA -0.122 56.199 56.400 -0.133 0.000 0.836 47 E CB 1.073 30.722 29.700 -0.086 0.000 1.068 47 E HN 0.385 nan 8.360 nan 0.000 0.401 48 K N 1.336 121.679 120.400 -0.095 0.000 2.575 48 K HA 0.355 4.676 4.320 0.001 0.000 0.279 48 K C -1.338 175.228 176.600 -0.058 0.000 0.969 48 K CA -1.211 55.038 56.287 -0.062 0.000 0.868 48 K CB 1.301 33.765 32.500 -0.060 0.000 1.457 48 K HN 0.192 nan 8.250 nan 0.000 0.426 49 K N 2.663 123.044 120.400 -0.031 0.000 2.258 49 K HA 0.335 4.655 4.320 0.001 0.000 0.284 49 K C -0.981 175.597 176.600 -0.037 0.000 1.051 49 K CA -0.278 55.997 56.287 -0.021 0.000 0.923 49 K CB 0.764 33.270 32.500 0.009 0.000 1.046 49 K HN 0.646 nan 8.250 nan 0.000 0.474 50 M N 3.292 122.859 119.600 -0.055 0.000 2.602 50 M HA 0.308 4.788 4.480 0.001 0.000 0.312 50 M C -0.967 175.290 176.300 -0.072 0.000 1.181 50 M CA -1.303 53.957 55.300 -0.068 0.000 0.910 50 M CB 2.344 34.887 32.600 -0.095 0.000 1.723 50 M HN 0.217 nan 8.290 nan 0.000 0.459 51 V N 3.074 122.948 119.914 -0.067 0.000 2.408 51 V HA 0.131 4.251 4.120 0.001 0.000 0.267 51 V C 0.551 176.587 176.094 -0.098 0.000 1.047 51 V CA -0.153 62.105 62.300 -0.070 0.000 0.937 51 V CB 0.606 32.402 31.823 -0.045 0.000 0.999 51 V HN 0.831 nan 8.190 nan 0.000 0.472 52 I N 1.060 121.543 120.570 -0.144 0.000 4.018 52 I HA 0.429 4.599 4.170 0.001 0.000 0.337 52 I C 0.319 176.339 176.117 -0.162 0.000 1.327 52 I CA 0.055 61.247 61.300 -0.179 0.000 1.100 52 I CB 0.055 37.896 38.000 -0.265 0.000 1.025 52 I HN 0.639 nan 8.210 nan 0.000 0.396 53 D N -0.414 119.916 120.400 -0.116 0.000 2.798 53 D HA 0.170 4.810 4.640 0.001 0.000 0.308 53 D C 0.026 176.313 176.300 -0.021 0.000 1.187 53 D CA -0.112 53.857 54.000 -0.052 0.000 1.033 53 D CB 0.074 40.872 40.800 -0.003 0.000 1.445 53 D HN 0.121 nan 8.370 nan 0.000 0.550 54 D N -2.230 118.173 120.400 0.004 0.000 2.349 54 D HA 0.055 4.695 4.640 0.001 0.000 0.214 54 D C 0.987 177.298 176.300 0.019 0.000 1.063 54 D CA 0.151 54.156 54.000 0.009 0.000 0.847 54 D CB 0.051 40.859 40.800 0.013 0.000 0.933 54 D HN 0.427 nan 8.370 nan 0.000 0.513 55 K N 0.745 121.164 120.400 0.032 0.000 2.373 55 K HA 0.455 4.775 4.320 0.001 0.000 0.202 55 K C 1.478 178.103 176.600 0.041 0.000 1.025 55 K CA 0.352 56.666 56.287 0.045 0.000 1.115 55 K CB -0.204 32.341 32.500 0.075 0.000 0.858 55 K HN 0.297 nan 8.250 nan 0.000 0.525 56 G N 0.213 109.025 108.800 0.020 0.000 2.176 56 G HA2 -0.219 3.742 3.960 0.001 0.000 0.253 56 G HA3 -0.219 3.742 3.960 0.001 0.000 0.253 56 G C 0.547 175.450 174.900 0.005 0.000 0.979 56 G CA 0.301 45.407 45.100 0.009 0.000 0.641 56 G HN 0.666 nan 8.290 nan 0.000 0.530 57 T N 1.972 116.528 114.554 0.002 0.000 2.946 57 T HA 0.446 4.797 4.350 0.001 0.000 0.311 57 T C 0.925 175.570 174.700 -0.091 0.000 1.063 57 T CA 1.104 63.184 62.100 -0.034 0.000 1.139 57 T CB 1.058 69.839 68.868 -0.145 0.000 0.994 57 T HN 1.094 nan 8.240 nan 0.000 0.547 58 T N 0.746 115.264 114.554 -0.059 0.000 2.932 58 T HA 0.711 5.061 4.350 0.001 0.000 0.289 58 T C -0.850 173.822 174.700 -0.047 0.000 1.039 58 T CA -1.100 60.969 62.100 -0.051 0.000 1.024 58 T CB 1.490 70.355 68.868 -0.004 0.000 1.090 58 T HN 0.385 nan 8.240 nan 0.000 0.496 59 L N 1.214 122.409 121.223 -0.047 0.000 2.385 59 L HA 0.489 4.829 4.340 0.001 0.000 0.273 59 L C -0.644 176.229 176.870 0.005 0.000 0.990 59 L CA -0.515 54.310 54.840 -0.025 0.000 0.821 59 L CB 2.202 44.204 42.059 -0.096 0.000 1.279 59 L HN 0.634 nan 8.230 nan 0.000 0.412 60 Q N 4.188 124.022 119.800 0.057 0.000 2.423 60 Q HA 0.521 4.861 4.340 0.001 0.000 0.235 60 Q C -0.468 175.508 176.000 -0.040 0.000 1.100 60 Q CA -0.024 55.803 55.803 0.040 0.000 0.908 60 Q CB 1.120 29.921 28.738 0.104 0.000 1.312 60 Q HN 0.764 nan 8.270 nan 0.000 0.497 61 A N 3.451 126.213 122.820 -0.097 0.000 2.281 61 A HA 0.852 5.173 4.320 0.001 0.000 0.329 61 A C -0.280 177.164 177.584 -0.234 0.000 1.122 61 A CA -0.563 51.371 52.037 -0.171 0.000 0.850 61 A CB 1.029 19.926 19.000 -0.172 0.000 1.207 61 A HN 0.693 nan 8.150 nan 0.000 0.495 62 M N 1.592 121.008 119.600 -0.306 0.000 2.263 62 M HA 0.436 4.917 4.480 0.001 0.000 0.295 62 M C -0.458 175.619 176.300 -0.370 0.000 1.028 62 M CA -0.326 54.746 55.300 -0.380 0.000 0.921 62 M CB 2.464 34.752 32.600 -0.520 0.000 1.601 62 M HN 0.884 nan 8.290 nan 0.000 0.440 63 T N -0.842 113.489 114.554 -0.371 0.000 2.906 63 T HA 0.737 5.087 4.350 0.001 0.000 0.295 63 T C -1.010 173.486 174.700 -0.340 0.000 1.075 63 T CA -0.674 61.254 62.100 -0.287 0.000 1.005 63 T CB 1.348 70.119 68.868 -0.163 0.000 1.136 63 T HN 0.301 nan 8.240 nan 0.000 0.498 64 F N 2.159 122.071 119.950 -0.063 0.000 2.391 64 F HA 0.471 4.998 4.527 0.000 0.000 0.359 64 F C 1.082 176.885 175.800 0.005 0.000 1.122 64 F CA -0.477 57.518 58.000 -0.009 0.000 1.120 64 F CB 0.564 39.625 39.000 0.100 0.000 1.142 64 F HN 0.747 nan 8.300 nan 0.000 0.483 65 N N 2.125 120.917 118.700 0.153 0.000 2.782 65 N HA -0.195 4.546 4.740 0.001 0.000 0.251 65 N C 1.066 176.607 175.510 0.051 0.000 1.101 65 N CA 1.284 54.395 53.050 0.100 0.000 0.764 65 N CB -1.204 37.359 38.487 0.128 0.000 1.122 65 N HN 1.071 nan 8.380 nan 0.000 0.561 66 G N -2.316 106.488 108.800 0.007 0.000 2.184 66 G HA2 -0.291 3.669 3.960 0.001 0.000 0.264 66 G HA3 -0.291 3.669 3.960 0.001 0.000 0.264 66 G C 0.092 174.974 174.900 -0.029 0.000 0.975 66 G CA 1.243 46.330 45.100 -0.022 0.000 0.642 66 G HN 1.472 nan 8.290 nan 0.000 0.536 67 S N -1.167 114.526 115.700 -0.012 0.000 2.638 67 S HA 0.846 5.317 4.470 0.001 0.000 0.302 67 S C -0.468 174.090 174.600 -0.070 0.000 1.096 67 S CA -0.758 57.423 58.200 -0.030 0.000 0.953 67 S CB 2.450 65.659 63.200 0.015 0.000 1.107 67 S HN 0.451 nan 8.310 nan 0.000 0.503 68 M N 2.669 122.185 119.600 -0.140 0.000 2.134 68 M HA 0.457 4.937 4.480 0.001 0.000 0.310 68 M C -2.586 173.678 176.300 -0.059 0.000 0.966 68 M CA -2.214 52.908 55.300 -0.297 0.000 0.922 68 M CB 2.436 34.638 32.600 -0.664 0.000 1.537 68 M HN 0.583 nan 8.290 nan 0.000 0.424 69 P HA 0.258 nan 4.420 nan 0.000 0.279 69 P C -0.063 177.317 177.300 0.134 0.000 1.282 69 P CA -0.237 63.022 63.100 0.266 0.000 0.788 69 P CB 0.428 32.293 31.700 0.274 0.000 1.139 70 G N 0.113 109.010 108.800 0.162 0.000 2.667 70 G HA2 0.282 4.243 3.960 0.001 0.000 0.250 70 G HA3 0.282 4.243 3.960 0.001 0.000 0.250 70 G C -2.229 172.774 174.900 0.172 0.000 1.212 70 G CA -0.908 44.324 45.100 0.221 0.000 0.874 70 G HN 0.422 nan 8.290 nan 0.000 0.561 71 P HA 0.110 nan 4.420 nan 0.000 0.269 71 P C -0.073 177.331 177.300 0.174 0.000 1.215 71 P CA 0.032 63.227 63.100 0.159 0.000 0.780 71 P CB 0.574 32.366 31.700 0.154 0.000 0.898 72 T N 2.965 117.594 114.554 0.125 0.000 2.817 72 T HA 0.311 4.662 4.350 0.001 0.000 0.293 72 T C 0.120 174.873 174.700 0.088 0.000 0.964 72 T CA -0.059 62.097 62.100 0.094 0.000 1.085 72 T CB -0.060 68.819 68.868 0.020 0.000 0.921 72 T HN 0.131 nan 8.240 nan 0.000 0.502 73 L N 4.316 125.551 121.223 0.020 0.000 2.272 73 L HA 0.581 4.922 4.340 0.001 0.000 0.289 73 L C -0.067 176.827 176.870 0.040 0.000 1.032 73 L CA -0.414 54.350 54.840 -0.127 0.000 0.810 73 L CB 1.349 43.014 42.059 -0.657 0.000 1.205 73 L HN 0.450 nan 8.230 nan 0.000 0.422 74 V N 5.885 125.994 119.914 0.325 0.000 2.540 74 V HA 0.929 5.049 4.120 0.001 0.000 0.302 74 V C -0.643 175.576 176.094 0.209 0.000 1.035 74 V CA -0.389 61.947 62.300 0.060 0.000 0.873 74 V CB 1.947 33.549 31.823 -0.369 0.000 0.992 74 V HN 0.587 nan 8.190 nan 0.000 0.428 75 V N 3.267 123.215 119.914 0.057 0.000 3.156 75 V HA 0.742 4.862 4.120 0.001 0.000 0.310 75 V C -0.798 175.203 176.094 -0.155 0.000 1.234 75 V CA -0.880 61.458 62.300 0.063 0.000 1.065 75 V CB 1.756 33.637 31.823 0.097 0.000 1.088 75 V HN 1.009 nan 8.190 nan 0.000 0.451 76 H N -0.330 118.770 119.070 0.051 0.000 2.567 76 H HA 0.533 5.090 4.556 0.000 0.000 0.345 76 H C -0.185 175.150 175.328 0.011 0.000 1.169 76 H CA -0.260 55.811 56.048 0.038 0.000 1.227 76 H CB 1.361 31.139 29.762 0.027 0.000 1.607 76 H HN 0.920 nan 8.280 nan 0.000 0.534 77 E N 0.939 121.215 120.200 0.127 0.000 2.493 77 E HA 0.098 4.448 4.350 0.001 0.000 0.255 77 E C 0.528 177.140 176.600 0.020 0.000 0.999 77 E CA 1.018 57.454 56.400 0.061 0.000 0.934 77 E CB -0.132 29.611 29.700 0.071 0.000 0.940 77 E HN 0.930 nan 8.360 nan 0.000 0.473 78 G N 4.388 113.152 108.800 -0.060 0.000 2.339 78 G HA2 -0.209 3.751 3.960 0.001 0.000 0.209 78 G HA3 -0.209 3.751 3.960 0.001 0.000 0.209 78 G C -0.062 174.708 174.900 -0.216 0.000 1.015 78 G CA -0.011 45.017 45.100 -0.120 0.000 0.635 78 G HN 0.637 nan 8.290 nan 0.000 0.499 79 D N 0.170 120.491 120.400 -0.132 0.000 2.354 79 D HA 0.451 5.091 4.640 0.001 0.000 0.238 79 D C -0.059 176.022 176.300 -0.363 0.000 1.250 79 D CA 0.485 54.404 54.000 -0.134 0.000 0.911 79 D CB 0.247 41.026 40.800 -0.036 0.000 1.163 79 D HN 0.284 nan 8.370 nan 0.000 0.456 80 Y N -0.684 119.496 120.300 -0.200 0.000 2.377 80 Y HA 0.364 4.915 4.550 0.001 0.000 0.339 80 Y C 0.254 175.912 175.900 -0.404 0.000 1.011 80 Y CA -0.883 57.038 58.100 -0.300 0.000 1.093 80 Y CB 1.495 39.804 38.460 -0.252 0.000 1.201 80 Y HN -0.066 nan 8.280 nan 0.000 0.455 81 V N 3.784 123.340 119.914 -0.596 0.000 2.439 81 V HA 0.294 4.414 4.120 0.001 0.000 0.282 81 V C -0.469 175.367 176.094 -0.431 0.000 1.039 81 V CA -0.676 61.259 62.300 -0.608 0.000 0.913 81 V CB 1.463 32.552 31.823 -1.223 0.000 0.983 81 V HN 0.739 nan 8.190 nan 0.000 0.460 82 Q N 4.735 124.430 119.800 -0.175 0.000 2.401 82 Q HA 0.465 4.806 4.340 0.001 0.000 0.260 82 Q C -1.516 174.492 176.000 0.014 0.000 1.034 82 Q CA -0.346 55.402 55.803 -0.092 0.000 0.737 82 Q CB 1.384 30.076 28.738 -0.077 0.000 1.227 82 Q HN 0.678 nan 8.270 nan 0.000 0.488 83 L N 3.439 124.681 121.223 0.032 0.000 2.307 83 L HA 0.570 4.910 4.340 0.001 0.000 0.284 83 L C -0.892 176.037 176.870 0.098 0.000 1.023 83 L CA -0.169 54.733 54.840 0.102 0.000 0.810 83 L CB 1.976 44.110 42.059 0.125 0.000 1.231 83 L HN 0.586 nan 8.230 nan 0.000 0.423 84 T N 5.917 120.529 114.554 0.097 0.000 2.753 84 T HA 0.320 4.670 4.350 0.001 0.000 0.297 84 T C -0.297 174.462 174.700 0.098 0.000 0.981 84 T CA -0.264 61.887 62.100 0.084 0.000 0.956 84 T CB 0.856 69.763 68.868 0.065 0.000 0.936 84 T HN 0.345 nan 8.240 nan 0.000 0.463 85 L N 6.273 127.560 121.223 0.107 0.000 2.264 85 L HA 0.703 5.043 4.340 0.001 0.000 0.289 85 L C -0.408 176.528 176.870 0.110 0.000 1.044 85 L CA -0.422 54.494 54.840 0.127 0.000 0.807 85 L CB 0.999 43.152 42.059 0.156 0.000 1.192 85 L HN 0.421 nan 8.230 nan 0.000 0.425 86 V N 6.270 126.246 119.914 0.105 0.000 2.555 86 V HA 0.524 4.644 4.120 0.001 0.000 0.302 86 V C -0.830 175.311 176.094 0.079 0.000 1.038 86 V CA -0.491 61.858 62.300 0.082 0.000 0.887 86 V CB 1.786 33.647 31.823 0.064 0.000 0.991 86 V HN 0.953 nan 8.190 nan 0.000 0.434 87 N N 6.593 125.339 118.700 0.077 0.000 2.746 87 N HA 0.484 5.225 4.740 0.001 0.000 0.250 87 N C -2.872 172.676 175.510 0.063 0.000 1.146 87 N CA -1.633 51.467 53.050 0.083 0.000 0.828 87 N CB 1.839 40.404 38.487 0.130 0.000 1.158 87 N HN 0.460 nan 8.380 nan 0.000 0.519 88 P HA -0.053 nan 4.420 nan 0.000 0.269 88 P C 0.220 177.540 177.300 0.034 0.000 1.205 88 P CA 0.202 63.322 63.100 0.034 0.000 0.780 88 P CB 0.716 32.430 31.700 0.023 0.000 0.858 89 A N 1.858 124.694 122.820 0.027 0.000 2.121 89 A HA -0.120 4.201 4.320 0.001 0.000 0.218 89 A C 1.835 179.431 177.584 0.020 0.000 1.154 89 A CA 1.988 54.039 52.037 0.023 0.000 0.679 89 A CB -1.592 17.420 19.000 0.019 0.000 0.795 89 A HN 0.639 nan 8.150 nan 0.000 0.458 90 T N -1.795 112.770 114.554 0.019 0.000 2.995 90 T HA -0.020 4.331 4.350 0.001 0.000 0.269 90 T C 0.828 175.538 174.700 0.017 0.000 1.091 90 T CA 0.320 62.429 62.100 0.015 0.000 1.128 90 T CB -0.466 68.409 68.868 0.010 0.000 0.891 90 T HN 0.305 nan 8.240 nan 0.000 0.492 91 N N 1.430 120.145 118.700 0.025 0.000 2.371 91 N HA 0.487 5.228 4.740 0.001 0.000 0.243 91 N C 1.019 176.548 175.510 0.033 0.000 1.287 91 N CA 0.426 53.498 53.050 0.037 0.000 0.911 91 N CB 0.856 39.391 38.487 0.079 0.000 1.142 91 N HN 0.373 nan 8.380 nan 0.000 0.451 92 A N 0.087 122.924 122.820 0.029 0.000 2.167 92 A HA 0.230 4.551 4.320 0.001 0.000 0.208 92 A C 0.283 177.859 177.584 -0.014 0.000 1.198 92 A CA 0.531 52.577 52.037 0.013 0.000 0.863 92 A CB 0.244 19.258 19.000 0.023 0.000 0.904 92 A HN 0.442 nan 8.150 nan 0.000 0.484 93 M N 0.439 120.002 119.600 -0.061 0.000 2.644 93 M HA 0.449 4.929 4.480 0.001 0.000 0.316 93 M C -2.879 173.203 176.300 -0.364 0.000 1.200 93 M CA -3.113 52.079 55.300 -0.180 0.000 0.944 93 M CB 1.128 33.570 32.600 -0.263 0.000 1.691 93 M HN -0.106 nan 8.290 nan 0.000 0.471 94 P HA 0.304 nan 4.420 nan 0.000 0.274 94 P C -0.996 176.046 177.300 -0.430 0.000 1.231 94 P CA 0.201 63.157 63.100 -0.240 0.000 0.790 94 P CB 0.844 32.472 31.700 -0.120 0.000 0.951 95 H N 0.266 119.360 119.070 0.040 0.000 2.960 95 H HA 0.482 5.038 4.556 0.001 0.000 0.338 95 H C 0.017 175.371 175.328 0.044 0.000 1.261 95 H CA -0.441 55.631 56.048 0.040 0.000 1.136 95 H CB 2.406 32.179 29.762 0.018 0.000 1.875 95 H HN 0.624 nan 8.280 nan 0.000 0.550 96 N N -1.198 117.634 118.700 0.220 0.000 3.378 96 N HA 0.465 5.206 4.740 0.001 0.000 0.294 96 N C -1.809 173.838 175.510 0.229 0.000 1.544 96 N CA -0.729 52.425 53.050 0.174 0.000 0.872 96 N CB 1.877 40.419 38.487 0.092 0.000 1.670 96 N HN 0.222 nan 8.380 nan 0.000 0.551 97 V N -0.823 119.170 119.914 0.131 0.000 2.925 97 V HA 0.541 4.661 4.120 0.001 0.000 0.311 97 V C -1.535 174.498 176.094 -0.101 0.000 1.104 97 V CA -0.619 61.689 62.300 0.014 0.000 0.954 97 V CB 1.653 33.358 31.823 -0.196 0.000 1.022 97 V HN 0.848 nan 8.190 nan 0.000 0.427 98 D N 1.566 121.796 120.400 -0.283 0.000 2.473 98 D HA 0.433 5.073 4.640 0.001 0.000 0.253 98 D C -1.453 174.624 176.300 -0.372 0.000 1.233 98 D CA -0.351 53.476 54.000 -0.289 0.000 0.908 98 D CB 1.161 41.713 40.800 -0.413 0.000 1.170 98 D HN 0.284 nan 8.370 nan 0.000 0.558 99 F N 2.820 122.634 119.950 -0.226 0.000 2.404 99 F HA 0.268 4.795 4.527 0.000 0.000 0.358 99 F C 1.881 177.581 175.800 -0.165 0.000 1.120 99 F CA -0.375 57.475 58.000 -0.251 0.000 1.144 99 F CB 1.101 39.771 39.000 -0.549 0.000 1.133 99 F HN 0.516 nan 8.300 nan 0.000 0.495 100 H N 1.974 121.042 119.070 -0.003 0.000 2.521 100 H HA -0.069 4.487 4.556 0.000 0.000 0.286 100 H C 2.020 177.217 175.328 -0.217 0.000 1.034 100 H CA 0.463 56.516 56.048 0.009 0.000 1.278 100 H CB 0.359 30.238 29.762 0.196 0.000 1.386 100 H HN 0.895 nan 8.280 nan 0.000 0.567 101 G N 0.148 108.718 108.800 -0.383 0.000 2.813 101 G HA2 0.208 4.169 3.960 0.001 0.000 0.209 101 G HA3 0.208 4.169 3.960 0.001 0.000 0.209 101 G C 0.466 174.946 174.900 -0.699 0.000 1.150 101 G CA 0.358 44.775 45.100 -1.138 0.000 0.785 101 G HN 0.336 nan 8.290 nan 0.000 0.535 102 A N -0.530 121.909 122.820 -0.635 0.000 2.281 102 A HA 0.765 5.086 4.320 0.001 0.000 0.329 102 A C -0.243 177.163 177.584 -0.297 0.000 1.122 102 A CA -0.303 51.352 52.037 -0.638 0.000 0.850 102 A CB 1.170 19.513 19.000 -1.094 0.000 1.207 102 A HN 0.045 nan 8.150 nan 0.000 0.495 103 T N 0.539 114.986 114.554 -0.178 0.000 2.792 103 T HA 0.683 5.033 4.350 0.001 0.000 0.280 103 T C 0.115 174.782 174.700 -0.056 0.000 0.990 103 T CA 0.656 62.700 62.100 -0.092 0.000 0.960 103 T CB 1.043 69.879 68.868 -0.054 0.000 0.939 103 T HN 2.234 nan 8.240 nan 0.000 0.439 104 G N 1.963 110.737 108.800 -0.043 0.000 2.619 104 G HA2 0.376 4.336 3.960 0.001 0.000 0.686 104 G HA3 0.376 4.336 3.960 0.001 0.000 0.686 104 G C 0.213 175.101 174.900 -0.020 0.000 1.256 104 G CA -0.377 44.710 45.100 -0.021 0.000 0.826 104 G HN 1.786 nan 8.290 nan 0.000 0.619 105 A N -0.340 122.477 122.820 -0.005 0.000 2.253 105 A HA 0.103 4.423 4.320 0.001 0.000 0.278 105 A C 1.552 179.135 177.584 -0.002 0.000 1.381 105 A CA 1.891 53.929 52.037 0.002 0.000 0.771 105 A CB -1.692 17.315 19.000 0.013 0.000 1.092 105 A HN 2.497 nan 8.150 nan 0.000 0.360 106 L N -3.150 118.069 121.223 -0.007 0.000 3.634 106 L HA -0.285 4.055 4.340 0.001 0.000 0.423 106 L C 1.553 178.412 176.870 -0.019 0.000 1.253 106 L CA 0.716 55.552 54.840 -0.006 0.000 0.885 106 L CB -2.061 40.002 42.059 0.006 0.000 1.789 106 L HN 2.279 nan 8.230 nan 0.000 0.904 107 G N -1.502 107.276 108.800 -0.038 0.000 2.166 107 G HA2 0.008 3.969 3.960 0.001 0.000 0.260 107 G HA3 0.008 3.969 3.960 0.001 0.000 0.260 107 G C 1.144 176.013 174.900 -0.051 0.000 0.986 107 G CA 0.814 45.874 45.100 -0.067 0.000 0.683 107 G HN 1.861 nan 8.290 nan 0.000 0.527 108 G N -1.740 107.053 108.800 -0.012 0.000 2.231 108 G HA2 0.188 4.148 3.960 0.001 0.000 0.206 108 G HA3 0.188 4.148 3.960 0.001 0.000 0.206 108 G C 1.533 176.461 174.900 0.047 0.000 0.996 108 G CA 1.161 46.287 45.100 0.044 0.000 0.645 108 G HN 1.908 nan 8.290 nan 0.000 0.498 109 A N 0.617 123.448 122.820 0.017 0.000 1.933 109 A HA 0.123 4.443 4.320 0.001 0.000 0.218 109 A C 2.075 179.676 177.584 0.029 0.000 1.175 109 A CA 2.221 54.269 52.037 0.020 0.000 0.628 109 A CB -0.413 18.588 19.000 0.002 0.000 0.814 109 A HN 0.442 nan 8.150 nan 0.000 0.444 110 K N -1.108 119.306 120.400 0.024 0.000 2.283 110 K HA -0.011 4.309 4.320 0.001 0.000 0.202 110 K C 0.606 177.226 176.600 0.032 0.000 1.048 110 K CA 0.673 56.975 56.287 0.024 0.000 0.948 110 K CB -0.076 32.435 32.500 0.019 0.000 0.742 110 K HN 0.299 nan 8.250 nan 0.000 0.458 111 L N 0.013 121.262 121.223 0.043 0.000 2.640 111 L HA 0.037 4.377 4.340 0.001 0.000 0.230 111 L C 1.223 178.131 176.870 0.062 0.000 1.123 111 L CA 1.038 55.908 54.840 0.050 0.000 0.900 111 L CB 0.329 42.422 42.059 0.057 0.000 1.146 111 L HN 0.080 nan 8.230 nan 0.000 0.484 112 T N -5.331 109.263 114.554 0.068 0.000 3.288 112 T HA 0.234 4.584 4.350 0.001 0.000 0.293 112 T C 0.461 175.208 174.700 0.077 0.000 1.008 112 T CA -0.469 61.681 62.100 0.084 0.000 0.929 112 T CB -0.785 68.149 68.868 0.111 0.000 1.152 112 T HN 0.051 nan 8.240 nan 0.000 0.517 113 N N 1.101 119.834 118.700 0.055 0.000 2.427 113 N HA 0.364 5.104 4.740 0.001 0.000 0.269 113 N C -1.162 174.376 175.510 0.046 0.000 1.235 113 N CA -0.091 52.985 53.050 0.043 0.000 0.934 113 N CB 0.998 39.498 38.487 0.022 0.000 1.121 113 N HN 0.138 nan 8.380 nan 0.000 0.480 114 V N 3.452 123.401 119.914 0.059 0.000 2.376 114 V HA 0.245 4.366 4.120 0.001 0.000 0.287 114 V C -0.457 175.666 176.094 0.050 0.000 1.015 114 V CA -0.776 61.562 62.300 0.064 0.000 0.834 114 V CB 1.021 32.900 31.823 0.093 0.000 1.001 114 V HN 0.712 nan 8.190 nan 0.000 0.428 115 N N 6.680 125.397 118.700 0.029 0.000 2.445 115 N HA 0.386 5.127 4.740 0.001 0.000 0.264 115 N C -2.773 172.756 175.510 0.031 0.000 1.227 115 N CA -1.257 51.800 53.050 0.013 0.000 0.963 115 N CB 0.548 39.038 38.487 0.005 0.000 1.188 115 N HN 0.388 nan 8.380 nan 0.000 0.491 116 P HA 0.039 nan 4.420 nan 0.000 0.261 116 P C 0.518 177.836 177.300 0.031 0.000 1.203 116 P CA 0.920 64.042 63.100 0.037 0.000 0.767 116 P CB 0.270 31.985 31.700 0.026 0.000 0.785 117 G N 1.988 110.809 108.800 0.036 0.000 2.179 117 G HA2 -0.169 3.791 3.960 0.001 0.000 0.220 117 G HA3 -0.169 3.791 3.960 0.001 0.000 0.220 117 G C -0.096 174.823 174.900 0.031 0.000 0.990 117 G CA -0.403 44.715 45.100 0.029 0.000 0.646 117 G HN 0.519 nan 8.290 nan 0.000 0.517 118 E N -0.184 120.039 120.200 0.039 0.000 2.299 118 E HA 0.683 5.034 4.350 0.001 0.000 0.260 118 E C 0.037 176.667 176.600 0.051 0.000 0.944 118 E CA -0.801 55.623 56.400 0.040 0.000 0.815 118 E CB 1.342 31.064 29.700 0.038 0.000 1.252 118 E HN 0.547 nan 8.360 nan 0.000 0.418 119 Q N -0.484 119.346 119.800 0.049 0.000 2.511 119 Q HA 0.842 5.182 4.340 0.001 0.000 0.289 119 Q C -1.725 174.309 176.000 0.056 0.000 1.021 119 Q CA -1.249 54.589 55.803 0.058 0.000 0.785 119 Q CB 2.226 30.995 28.738 0.052 0.000 1.472 119 Q HN 0.493 nan 8.270 nan 0.000 0.411 120 A N 0.622 123.482 122.820 0.066 0.000 2.612 120 A HA 0.793 5.113 4.320 0.001 0.000 0.293 120 A C -1.267 176.359 177.584 0.070 0.000 1.075 120 A CA -0.616 51.459 52.037 0.063 0.000 0.680 120 A CB 2.327 21.367 19.000 0.067 0.000 1.279 120 A HN 0.590 nan 8.150 nan 0.000 0.411 121 T N 1.501 116.092 114.554 0.062 0.000 2.841 121 T HA 0.570 4.921 4.350 0.001 0.000 0.285 121 T C -0.981 173.759 174.700 0.067 0.000 0.991 121 T CA -0.209 61.929 62.100 0.063 0.000 0.966 121 T CB 0.994 69.890 68.868 0.047 0.000 0.962 121 T HN 0.897 nan 8.240 nan 0.000 0.438 122 L N 2.928 124.201 121.223 0.084 0.000 2.342 122 L HA 0.817 5.157 4.340 0.001 0.000 0.271 122 L C -0.516 176.396 176.870 0.071 0.000 1.008 122 L CA -0.684 54.216 54.840 0.099 0.000 0.818 122 L CB 1.702 43.855 42.059 0.155 0.000 1.296 122 L HN 0.597 nan 8.230 nan 0.000 0.427 123 R N 3.712 124.253 120.500 0.069 0.000 2.628 123 R HA 0.700 5.041 4.340 0.001 0.000 0.288 123 R C -1.960 174.397 176.300 0.095 0.000 0.980 123 R CA -0.554 55.546 56.100 0.001 0.000 0.891 123 R CB 1.410 31.702 30.300 -0.014 0.000 1.188 123 R HN 0.679 nan 8.270 nan 0.000 0.450 124 F N 0.592 120.533 119.950 -0.015 0.000 2.619 124 F HA 0.488 5.015 4.527 -0.000 0.000 0.308 124 F C -1.361 174.404 175.800 -0.060 0.000 1.097 124 F CA -1.210 56.767 58.000 -0.038 0.000 0.953 124 F CB 1.316 40.238 39.000 -0.130 0.000 1.287 124 F HN 0.275 nan 8.300 nan 0.000 0.446 125 K N 2.189 122.642 120.400 0.089 0.000 2.297 125 K HA 0.684 5.004 4.320 0.001 0.000 0.286 125 K C -0.439 176.110 176.600 -0.085 0.000 1.053 125 K CA -0.465 55.648 56.287 -0.292 0.000 0.940 125 K CB 1.220 33.507 32.500 -0.355 0.000 1.019 125 K HN 0.944 nan 8.250 nan 0.000 0.475 126 A N 4.684 127.375 122.820 -0.216 0.000 3.015 126 A HA 0.083 4.403 4.320 0.001 0.000 0.293 126 A C 0.080 177.601 177.584 -0.105 0.000 1.572 126 A CA -0.506 51.486 52.037 -0.074 0.000 1.274 126 A CB -0.272 18.678 19.000 -0.084 0.000 1.156 126 A HN 0.850 nan 8.150 nan 0.000 0.562 127 D N 0.579 120.924 120.400 -0.091 0.000 2.328 127 D HA 0.050 4.690 4.640 0.001 0.000 0.221 127 D C 0.343 176.637 176.300 -0.010 0.000 1.072 127 D CA 0.188 54.149 54.000 -0.066 0.000 0.850 127 D CB 0.149 40.907 40.800 -0.068 0.000 0.922 127 D HN 0.458 nan 8.370 nan 0.000 0.516 128 R N -0.231 120.277 120.500 0.013 0.000 2.574 128 R HA 0.398 4.739 4.340 0.001 0.000 0.288 128 R C -0.978 175.467 176.300 0.241 0.000 1.004 128 R CA -0.616 55.553 56.100 0.115 0.000 0.895 128 R CB 2.121 32.514 30.300 0.155 0.000 1.191 128 R HN -0.136 nan 8.270 nan 0.000 0.444 129 S N 1.125 116.942 115.700 0.195 0.000 2.549 129 S HA 0.676 5.146 4.470 0.001 0.000 0.279 129 S C 0.121 174.697 174.600 -0.041 0.000 1.321 129 S CA 0.851 59.147 58.200 0.160 0.000 1.054 129 S CB 0.859 64.139 63.200 0.133 0.000 0.899 129 S HN 0.824 nan 8.310 nan 0.000 0.497 130 G N 2.172 110.807 108.800 -0.277 0.000 2.369 130 G HA2 0.190 4.150 3.960 0.001 0.000 0.295 130 G HA3 0.190 4.150 3.960 0.001 0.000 0.295 130 G C -0.676 173.748 174.900 -0.793 0.000 1.298 130 G CA -0.329 44.061 45.100 -1.183 0.000 0.940 130 G HN 0.979 nan 8.290 nan 0.000 0.536 131 T N -1.254 112.750 114.554 -0.915 0.000 2.771 131 T HA 0.721 5.071 4.350 0.001 0.000 0.291 131 T C -0.698 173.696 174.700 -0.510 0.000 0.954 131 T CA -0.329 61.514 62.100 -0.429 0.000 1.045 131 T CB 0.876 69.575 68.868 -0.281 0.000 0.917 131 T HN 0.610 nan 8.240 nan 0.000 0.484 132 F N 1.420 121.335 119.950 -0.059 0.000 2.551 132 F HA 0.546 5.074 4.527 0.001 0.000 0.316 132 F C 0.130 175.919 175.800 -0.018 0.000 1.089 132 F CA -1.360 56.642 58.000 0.005 0.000 0.915 132 F CB 1.880 40.923 39.000 0.071 0.000 1.186 132 F HN 0.351 nan 8.300 nan 0.000 0.456 133 V N 3.069 123.036 119.914 0.089 0.000 2.686 133 V HA 0.132 4.252 4.120 0.001 0.000 0.295 133 V C -0.720 175.232 176.094 -0.238 0.000 1.055 133 V CA -0.260 61.940 62.300 -0.168 0.000 1.050 133 V CB 0.714 32.374 31.823 -0.272 0.000 0.984 133 V HN 0.643 nan 8.190 nan 0.000 0.482 134 Y N 3.118 123.241 120.300 -0.294 0.000 2.485 134 Y HA 0.877 5.428 4.550 0.001 0.000 0.345 134 Y C -0.488 175.223 175.900 -0.315 0.000 0.998 134 Y CA -1.336 56.448 58.100 -0.526 0.000 1.059 134 Y CB 1.419 39.283 38.460 -0.993 0.000 1.234 134 Y HN 0.854 nan 8.280 nan 0.000 0.461 135 H N -0.074 118.909 119.070 -0.145 0.000 3.042 135 H HA 0.487 5.043 4.556 0.001 0.000 0.346 135 H C -1.492 173.965 175.328 0.213 0.000 1.294 135 H CA -1.522 54.562 56.048 0.060 0.000 1.141 135 H CB 0.752 30.504 29.762 -0.017 0.000 1.872 135 H HN 1.136 nan 8.280 nan 0.000 0.541 136 C N 1.807 121.419 119.300 0.520 0.000 2.652 136 C HA 0.738 5.198 4.460 0.001 0.000 0.412 136 C C 0.793 175.972 174.990 0.315 0.000 1.294 136 C CA 0.730 59.969 59.018 0.368 0.000 2.127 136 C CB -0.991 26.913 27.740 0.273 0.000 2.691 136 C HN 0.995 nan 8.230 nan 0.000 0.615 137 A N 6.274 129.185 122.820 0.151 0.000 3.464 137 A HA 0.465 4.785 4.320 0.001 0.000 0.243 137 A C -2.868 174.720 177.584 0.008 0.000 1.100 137 A CA -0.573 51.533 52.037 0.115 0.000 0.957 137 A CB 0.172 19.246 19.000 0.124 0.000 1.340 137 A HN 0.738 nan 8.150 nan 0.000 0.645 138 P HA 0.239 nan 4.420 nan 0.000 0.282 138 P C -0.084 177.166 177.300 -0.085 0.000 1.262 138 P CA 0.030 63.049 63.100 -0.135 0.000 0.773 138 P CB 0.726 32.243 31.700 -0.306 0.000 0.879 139 E N 2.603 122.780 120.200 -0.038 0.000 2.765 139 E HA 0.077 4.427 4.350 0.001 0.000 0.256 139 E C 1.250 177.844 176.600 -0.011 0.000 0.935 139 E CA 1.368 57.761 56.400 -0.012 0.000 0.954 139 E CB -0.650 29.045 29.700 -0.007 0.000 0.908 139 E HN 0.805 nan 8.360 nan 0.000 0.500 140 G N 3.946 112.754 108.800 0.013 0.000 2.225 140 G HA2 -0.303 3.657 3.960 0.001 0.000 0.254 140 G HA3 -0.303 3.657 3.960 0.001 0.000 0.254 140 G C 0.530 175.466 174.900 0.060 0.000 0.988 140 G CA 0.614 45.731 45.100 0.027 0.000 0.625 140 G HN 0.692 nan 8.290 nan 0.000 0.527 141 M N -0.746 118.890 119.600 0.060 0.000 3.859 141 M HA 0.621 5.101 4.480 0.001 0.000 0.494 141 M C 1.116 177.512 176.300 0.161 0.000 1.804 141 M CA 0.190 55.593 55.300 0.172 0.000 0.670 141 M CB 0.589 33.336 32.600 0.246 0.000 1.466 141 M HN 0.527 nan 8.290 nan 0.000 0.548 142 V N 0.971 120.951 119.914 0.110 0.000 2.307 142 V HA 0.052 4.172 4.120 0.001 0.000 0.245 142 V C -0.813 175.386 176.094 0.176 0.000 1.045 142 V CA 1.766 64.139 62.300 0.121 0.000 1.024 142 V CB -1.170 30.727 31.823 0.124 0.000 0.651 142 V HN 0.360 nan 8.190 nan 0.000 0.449 143 P HA -0.173 nan 4.420 nan 0.000 0.215 143 P C 1.441 178.896 177.300 0.259 0.000 1.153 143 P CA 2.106 65.296 63.100 0.151 0.000 0.853 143 P CB -0.397 31.358 31.700 0.091 0.000 0.788 144 W N 0.711 122.100 121.300 0.149 0.000 2.354 144 W HA -0.175 4.485 4.660 0.000 0.000 0.315 144 W C 2.444 179.095 176.519 0.220 0.000 1.206 144 W CA 1.663 59.125 57.345 0.195 0.000 1.290 144 W CB -1.444 28.195 29.460 0.298 0.000 1.152 144 W HN 0.127 nan 8.180 nan 0.000 0.489 145 H N -1.262 117.793 119.070 -0.025 0.000 2.421 145 H HA -0.142 4.415 4.556 0.001 0.000 0.298 145 H C 2.144 177.435 175.328 -0.063 0.000 1.087 145 H CA 1.767 57.708 56.048 -0.179 0.000 1.330 145 H CB -0.287 29.443 29.762 -0.054 0.000 1.388 145 H HN 0.038 nan 8.280 nan 0.000 0.526 146 V N 0.348 120.359 119.914 0.161 0.000 2.307 146 V HA -0.178 3.942 4.120 0.001 0.000 0.245 146 V C 2.553 178.737 176.094 0.149 0.000 1.045 146 V CA 1.088 63.462 62.300 0.123 0.000 1.024 146 V CB -0.370 31.468 31.823 0.024 0.000 0.651 146 V HN 0.188 nan 8.190 nan 0.000 0.449 147 V N -0.038 119.974 119.914 0.163 0.000 2.759 147 V HA -0.167 3.953 4.120 0.001 0.000 0.256 147 V C 2.316 178.513 176.094 0.171 0.000 1.080 147 V CA 2.056 64.498 62.300 0.236 0.000 1.101 147 V CB -0.098 31.898 31.823 0.288 0.000 0.698 147 V HN 0.564 nan 8.190 nan 0.000 0.477 148 S N -0.585 115.127 115.700 0.020 0.000 2.562 148 S HA 0.257 4.727 4.470 0.001 0.000 0.221 148 S C 1.454 175.956 174.600 -0.163 0.000 0.975 148 S CA 0.839 58.967 58.200 -0.121 0.000 0.918 148 S CB 0.666 63.635 63.200 -0.384 0.000 0.772 148 S HN 0.824 nan 8.310 nan 0.000 0.531 149 G N 0.967 109.719 108.800 -0.079 0.000 2.370 149 G HA2 -0.134 3.827 3.960 0.001 0.000 0.174 149 G HA3 -0.134 3.827 3.960 0.001 0.000 0.174 149 G C 0.135 175.030 174.900 -0.009 0.000 1.002 149 G CA -0.632 44.357 45.100 -0.184 0.000 0.730 149 G HN 0.380 nan 8.290 nan 0.000 0.497 150 M N 2.907 122.524 119.600 0.028 0.000 3.237 150 M HA 0.438 4.918 4.480 0.001 0.000 0.266 150 M C 0.449 176.976 176.300 0.378 0.000 1.456 150 M CA 0.579 55.937 55.300 0.097 0.000 1.593 150 M CB -0.132 32.383 32.600 -0.142 0.000 1.129 150 M HN 0.481 nan 8.290 nan 0.000 0.547 151 S N -0.150 115.752 115.700 0.337 0.000 2.615 151 S HA 0.996 5.466 4.470 0.001 0.000 0.269 151 S C -0.535 173.920 174.600 -0.242 0.000 1.161 151 S CA -0.494 57.719 58.200 0.022 0.000 0.817 151 S CB 2.358 65.535 63.200 -0.037 0.000 1.131 151 S HN 0.638 nan 8.310 nan 0.000 0.467 152 G N -0.180 108.118 108.800 -0.837 0.000 2.489 152 G HA2 0.606 4.566 3.960 0.001 0.000 0.305 152 G HA3 0.606 4.566 3.960 0.001 0.000 0.305 152 G C -1.594 172.836 174.900 -0.784 0.000 1.311 152 G CA -0.453 44.178 45.100 -0.782 0.000 0.813 152 G HN 0.896 nan 8.290 nan 0.000 0.480 153 T N 0.087 114.472 114.554 -0.282 0.000 2.887 153 T HA 0.592 4.943 4.350 0.001 0.000 0.288 153 T C -1.069 173.765 174.700 0.224 0.000 1.021 153 T CA -0.324 61.756 62.100 -0.032 0.000 1.000 153 T CB 1.798 70.645 68.868 -0.035 0.000 1.034 153 T HN 0.700 nan 8.240 nan 0.000 0.467 154 L N 3.259 124.653 121.223 0.285 0.000 2.305 154 L HA 0.697 5.037 4.340 0.001 0.000 0.284 154 L C -0.647 176.341 176.870 0.196 0.000 1.013 154 L CA -0.524 54.476 54.840 0.267 0.000 0.819 154 L CB 1.066 43.353 42.059 0.382 0.000 1.227 154 L HN 0.716 nan 8.230 nan 0.000 0.417 155 M N 5.908 125.561 119.600 0.089 0.000 2.149 155 M HA 0.503 4.984 4.480 0.001 0.000 0.342 155 M C -1.494 174.840 176.300 0.058 0.000 1.068 155 M CA -0.654 54.681 55.300 0.058 0.000 0.991 155 M CB 1.207 33.795 32.600 -0.020 0.000 1.596 155 M HN 0.438 nan 8.290 nan 0.000 0.439 156 V N 7.102 127.093 119.914 0.128 0.000 2.294 156 V HA 0.328 4.448 4.120 0.001 0.000 0.272 156 V C -0.060 176.108 176.094 0.123 0.000 1.027 156 V CA -0.598 61.764 62.300 0.103 0.000 0.823 156 V CB 0.713 32.645 31.823 0.182 0.000 1.030 156 V HN 0.814 nan 8.190 nan 0.000 0.457 157 L N 7.464 128.663 121.223 -0.040 0.000 2.349 157 L HA 0.381 4.722 4.340 0.001 0.000 0.275 157 L C -2.047 174.852 176.870 0.048 0.000 1.115 157 L CA -1.766 53.048 54.840 -0.044 0.000 0.820 157 L CB 1.218 43.131 42.059 -0.244 0.000 1.135 157 L HN 0.377 nan 8.230 nan 0.000 0.445 158 P HA 0.017 nan 4.420 nan 0.000 0.264 158 P C 0.123 177.507 177.300 0.139 0.000 1.183 158 P CA 0.004 63.151 63.100 0.077 0.000 0.763 158 P CB 0.420 32.130 31.700 0.015 0.000 0.807 159 R N 2.270 122.852 120.500 0.136 0.000 2.117 159 R HA -0.170 4.170 4.340 0.001 0.000 0.243 159 R C 0.324 176.653 176.300 0.049 0.000 1.143 159 R CA 2.051 58.219 56.100 0.113 0.000 0.968 159 R CB -0.692 29.625 30.300 0.028 0.000 0.863 159 R HN 0.656 nan 8.270 nan 0.000 0.444 160 D N -0.493 119.920 120.400 0.022 0.000 2.722 160 D HA 0.289 4.929 4.640 0.001 0.000 0.239 160 D C 0.523 176.804 176.300 -0.032 0.000 1.249 160 D CA 0.180 54.176 54.000 -0.008 0.000 0.830 160 D CB 0.422 41.212 40.800 -0.017 0.000 1.025 160 D HN 0.290 nan 8.370 nan 0.000 0.486 161 G N 0.130 108.916 108.800 -0.024 0.000 2.855 161 G HA2 -0.228 3.732 3.960 0.001 0.000 0.352 161 G HA3 -0.228 3.732 3.960 0.001 0.000 0.352 161 G C -0.426 174.365 174.900 -0.182 0.000 1.415 161 G CA -0.761 44.277 45.100 -0.104 0.000 0.871 161 G HN 0.361 nan 8.290 nan 0.000 0.543 162 L N 0.663 121.723 121.223 -0.272 0.000 2.426 162 L HA 0.450 4.790 4.340 0.001 0.000 0.271 162 L C 0.921 177.676 176.870 -0.191 0.000 1.169 162 L CA -0.078 54.573 54.840 -0.315 0.000 0.836 162 L CB 0.625 42.458 42.059 -0.377 0.000 1.112 162 L HN 0.569 nan 8.230 nan 0.000 0.465 163 K N 1.267 121.615 120.400 -0.087 0.000 2.443 163 K HA 0.408 4.728 4.320 0.001 0.000 0.251 163 K C -1.138 175.361 176.600 -0.169 0.000 0.972 163 K CA -0.993 55.223 56.287 -0.119 0.000 0.833 163 K CB 2.165 34.612 32.500 -0.087 0.000 1.317 163 K HN 0.544 nan 8.250 nan 0.000 0.441 164 D N 0.580 120.748 120.400 -0.385 0.000 2.447 164 D HA 0.129 4.769 4.640 0.001 0.000 0.265 164 D C -1.753 174.310 176.300 -0.395 0.000 1.250 164 D CA -1.646 51.926 54.000 -0.713 0.000 1.046 164 D CB 0.072 40.285 40.800 -0.977 0.000 1.095 164 D HN 0.093 nan 8.370 nan 0.000 0.555 165 P HA -0.091 nan 4.420 nan 0.000 0.218 165 P C 0.996 178.243 177.300 -0.088 0.000 1.149 165 P CA 1.294 64.304 63.100 -0.151 0.000 0.817 165 P CB 0.109 31.772 31.700 -0.062 0.000 0.785 166 Q N -1.476 118.268 119.800 -0.093 0.000 2.365 166 Q HA 0.198 4.539 4.340 0.001 0.000 0.203 166 Q C 1.299 177.264 176.000 -0.057 0.000 0.929 166 Q CA 0.794 56.567 55.803 -0.050 0.000 0.948 166 Q CB -0.114 28.610 28.738 -0.024 0.000 1.043 166 Q HN 0.318 nan 8.270 nan 0.000 0.505 167 G N 1.107 109.856 108.800 -0.085 0.000 2.175 167 G HA2 -0.230 3.730 3.960 0.001 0.000 0.244 167 G HA3 -0.230 3.730 3.960 0.001 0.000 0.244 167 G C 0.240 175.088 174.900 -0.087 0.000 0.982 167 G CA -0.185 44.871 45.100 -0.073 0.000 0.641 167 G HN 0.174 nan 8.290 nan 0.000 0.527 168 K N 1.309 121.646 120.400 -0.105 0.000 2.380 168 K HA 0.302 4.622 4.320 0.001 0.000 0.267 168 K C -2.319 174.201 176.600 -0.133 0.000 0.990 168 K CA -1.017 55.214 56.287 -0.094 0.000 0.946 168 K CB 0.630 33.085 32.500 -0.076 0.000 0.937 168 K HN 0.161 nan 8.250 nan 0.000 0.491 169 P HA 0.178 nan 4.420 nan 0.000 0.275 169 P C -0.851 176.314 177.300 -0.226 0.000 1.228 169 P CA -0.453 62.538 63.100 -0.181 0.000 0.786 169 P CB 0.550 32.189 31.700 -0.102 0.000 0.927 170 L N 3.548 124.550 121.223 -0.368 0.000 2.385 170 L HA 0.455 4.795 4.340 0.001 0.000 0.273 170 L C -0.371 176.256 176.870 -0.406 0.000 0.990 170 L CA -0.476 54.215 54.840 -0.248 0.000 0.821 170 L CB 1.208 43.170 42.059 -0.161 0.000 1.279 170 L HN 0.468 nan 8.230 nan 0.000 0.412 171 H N 2.211 121.283 119.070 0.004 0.000 2.679 171 H HA 0.694 5.250 4.556 0.001 0.000 0.367 171 H C -1.214 174.139 175.328 0.042 0.000 1.162 171 H CA -0.502 55.511 56.048 -0.057 0.000 1.181 171 H CB 1.946 31.651 29.762 -0.095 0.000 1.693 171 H HN 0.491 nan 8.280 nan 0.000 0.538 172 Y N -1.060 119.293 120.300 0.089 0.000 2.499 172 Y HA 0.416 4.966 4.550 0.000 0.000 0.347 172 Y C -0.083 175.830 175.900 0.020 0.000 0.987 172 Y CA -1.073 57.054 58.100 0.044 0.000 1.044 172 Y CB 1.039 39.511 38.460 0.020 0.000 1.245 172 Y HN 0.490 nan 8.280 nan 0.000 0.461 173 D N 1.370 121.862 120.400 0.154 0.000 2.240 173 D HA 0.041 4.682 4.640 0.001 0.000 0.206 173 D C 0.069 176.409 176.300 0.067 0.000 0.963 173 D CA 0.948 54.981 54.000 0.056 0.000 0.863 173 D CB 0.377 41.208 40.800 0.052 0.000 0.973 173 D HN 0.756 nan 8.370 nan 0.000 0.501 174 R N -0.687 119.891 120.500 0.130 0.000 2.710 174 R HA 0.752 5.093 4.340 0.001 0.000 0.270 174 R C -1.526 174.750 176.300 -0.040 0.000 1.021 174 R CA -1.027 55.072 56.100 -0.001 0.000 0.889 174 R CB 1.673 31.846 30.300 -0.211 0.000 1.243 174 R HN -0.132 nan 8.270 nan 0.000 0.464 175 A N 1.488 124.209 122.820 -0.166 0.000 2.371 175 A HA 0.752 5.072 4.320 0.001 0.000 0.311 175 A C -1.745 175.676 177.584 -0.272 0.000 1.068 175 A CA -0.672 51.235 52.037 -0.217 0.000 0.744 175 A CB 1.082 20.017 19.000 -0.109 0.000 1.239 175 A HN 0.556 nan 8.150 nan 0.000 0.435 176 Y N -0.150 120.124 120.300 -0.043 0.000 2.462 176 Y HA 0.667 5.218 4.550 0.001 0.000 0.346 176 Y C 0.499 176.353 175.900 -0.077 0.000 0.976 176 Y CA -0.583 57.490 58.100 -0.044 0.000 1.044 176 Y CB 2.644 41.073 38.460 -0.051 0.000 1.230 176 Y HN 0.586 nan 8.280 nan 0.000 0.455 177 T N 4.503 119.124 114.554 0.111 0.000 2.786 177 T HA 0.709 5.059 4.350 0.001 0.000 0.283 177 T C -0.993 173.673 174.700 -0.057 0.000 0.992 177 T CA -0.357 61.747 62.100 0.006 0.000 0.954 177 T CB -0.071 68.802 68.868 0.008 0.000 0.934 177 T HN 0.464 nan 8.240 nan 0.000 0.440 178 I N 4.070 124.539 120.570 -0.169 0.000 2.406 178 I HA 0.550 4.720 4.170 0.001 0.000 0.290 178 I C 0.760 176.659 176.117 -0.364 0.000 0.999 178 I CA -0.700 60.408 61.300 -0.319 0.000 1.124 178 I CB 1.978 39.616 38.000 -0.603 0.000 1.289 178 I HN 0.725 nan 8.210 nan 0.000 0.441 179 G N 4.451 113.140 108.800 -0.185 0.000 2.368 179 G HA2 0.449 4.410 3.960 0.001 0.000 0.320 179 G HA3 0.449 4.410 3.960 0.001 0.000 0.320 179 G C -0.970 173.842 174.900 -0.146 0.000 1.158 179 G CA -0.348 44.657 45.100 -0.158 0.000 0.912 179 G HN 0.628 nan 8.290 nan 0.000 0.456 180 E N 2.172 122.173 120.200 -0.332 0.000 2.134 180 E HA 0.484 4.834 4.350 0.001 0.000 0.278 180 E C -1.252 175.130 176.600 -0.363 0.000 0.959 180 E CA -0.664 55.722 56.400 -0.023 0.000 0.783 180 E CB 0.807 30.660 29.700 0.254 0.000 1.095 180 E HN 0.258 nan 8.360 nan 0.000 0.399 181 F N 3.999 123.995 119.950 0.078 0.000 2.427 181 F HA 0.181 4.709 4.527 0.000 0.000 0.348 181 F C -0.126 175.672 175.800 -0.004 0.000 1.125 181 F CA -1.062 56.955 58.000 0.028 0.000 0.989 181 F CB 1.218 40.220 39.000 0.004 0.000 1.165 181 F HN 0.369 nan 8.300 nan 0.000 0.442 182 D N 4.313 124.770 120.400 0.095 0.000 2.325 182 D HA 0.301 4.942 4.640 0.001 0.000 0.251 182 D C -0.694 175.547 176.300 -0.099 0.000 1.196 182 D CA -0.258 53.723 54.000 -0.030 0.000 0.866 182 D CB 1.639 42.434 40.800 -0.009 0.000 1.101 182 D HN 0.113 nan 8.370 nan 0.000 0.476 183 L N 2.278 123.351 121.223 -0.250 0.000 2.334 183 L HA 0.312 4.653 4.340 0.001 0.000 0.276 183 L C -0.701 175.924 176.870 -0.408 0.000 1.014 183 L CA -1.095 53.637 54.840 -0.180 0.000 0.815 183 L CB 1.117 43.133 42.059 -0.073 0.000 1.268 183 L HN 0.335 nan 8.230 nan 0.000 0.428 184 Y N 3.453 123.816 120.300 0.104 0.000 2.747 184 Y HA 0.475 5.026 4.550 0.001 0.000 0.362 184 Y C -0.036 175.938 175.900 0.122 0.000 1.026 184 Y CA -0.468 57.698 58.100 0.110 0.000 1.135 184 Y CB 0.274 38.789 38.460 0.092 0.000 1.175 184 Y HN 0.327 nan 8.280 nan 0.000 0.643 185 I N 4.643 125.326 120.570 0.189 0.000 2.337 185 I HA 0.264 4.434 4.170 0.001 0.000 0.291 185 I C -2.173 174.143 176.117 0.330 0.000 1.046 185 I CA -2.068 59.351 61.300 0.199 0.000 1.324 185 I CB 0.777 38.774 38.000 -0.004 0.000 1.409 185 I HN 0.195 nan 8.210 nan 0.000 0.494 186 P HA 0.145 nan 4.420 nan 0.000 0.269 186 P C -0.880 176.610 177.300 0.317 0.000 1.215 186 P CA -0.294 62.982 63.100 0.294 0.000 0.780 186 P CB 0.611 32.478 31.700 0.279 0.000 0.898 187 K N 0.565 121.070 120.400 0.174 0.000 2.208 187 K HA 0.654 4.974 4.320 0.001 0.000 0.247 187 K C 0.555 177.153 176.600 -0.002 0.000 0.953 187 K CA -0.711 55.586 56.287 0.017 0.000 0.837 187 K CB 1.549 33.993 32.500 -0.093 0.000 1.131 187 K HN 0.561 nan 8.250 nan 0.000 0.431 188 G N 0.945 109.716 108.800 -0.049 0.000 2.532 188 G HA2 0.187 4.148 3.960 0.001 0.000 0.291 188 G HA3 0.187 4.148 3.960 0.001 0.000 0.291 188 G C -1.542 173.332 174.900 -0.043 0.000 1.349 188 G CA -1.001 44.078 45.100 -0.036 0.000 1.038 188 G HN 0.430 nan 8.290 nan 0.000 0.518 189 P HA -0.128 nan 4.420 nan 0.000 0.217 189 P C 1.074 178.348 177.300 -0.042 0.000 1.150 189 P CA 1.236 64.317 63.100 -0.031 0.000 0.832 189 P CB 0.177 31.863 31.700 -0.023 0.000 0.787 190 D N 0.569 120.940 120.400 -0.048 0.000 2.106 190 D HA -0.164 4.477 4.640 0.001 0.000 0.191 190 D C 1.447 177.703 176.300 -0.074 0.000 0.997 190 D CA 2.411 56.378 54.000 -0.055 0.000 0.834 190 D CB -0.591 40.176 40.800 -0.056 0.000 0.956 190 D HN 0.301 nan 8.370 nan 0.000 0.448 191 G N 0.242 108.979 108.800 -0.104 0.000 2.145 191 G HA2 -0.183 3.777 3.960 0.001 0.000 0.145 191 G HA3 -0.183 3.777 3.960 0.001 0.000 0.145 191 G C 0.058 174.818 174.900 -0.234 0.000 1.017 191 G CA 0.171 45.180 45.100 -0.151 0.000 0.682 191 G HN 0.428 nan 8.290 nan 0.000 0.504 192 K N -0.179 120.097 120.400 -0.206 0.000 2.203 192 K HA 0.658 4.978 4.320 0.001 0.000 0.251 192 K C -0.263 176.202 176.600 -0.225 0.000 0.944 192 K CA -0.885 55.276 56.287 -0.210 0.000 0.829 192 K CB 0.997 33.443 32.500 -0.090 0.000 1.125 192 K HN 0.108 nan 8.250 nan 0.000 0.430 193 Y N 1.707 122.018 120.300 0.018 0.000 2.411 193 Y HA 0.088 4.639 4.550 0.001 0.000 0.333 193 Y C 0.608 176.492 175.900 -0.026 0.000 1.186 193 Y CA 0.040 58.158 58.100 0.029 0.000 1.381 193 Y CB 0.508 39.011 38.460 0.071 0.000 1.273 193 Y HN 0.320 nan 8.280 nan 0.000 0.546 194 K N 1.692 122.159 120.400 0.111 0.000 2.258 194 K HA 0.146 4.467 4.320 0.001 0.000 0.264 194 K C -0.888 175.581 176.600 -0.219 0.000 1.007 194 K CA -0.179 56.018 56.287 -0.149 0.000 0.941 194 K CB 0.437 32.762 32.500 -0.291 0.000 0.966 194 K HN 0.645 nan 8.250 nan 0.000 0.480 195 D N 1.042 121.231 120.400 -0.352 0.000 2.505 195 D HA 0.284 4.925 4.640 0.001 0.000 0.249 195 D C -1.516 174.564 176.300 -0.368 0.000 1.082 195 D CA -0.501 53.365 54.000 -0.224 0.000 0.839 195 D CB 0.571 41.320 40.800 -0.085 0.000 1.317 195 D HN 0.281 nan 8.370 nan 0.000 0.497 196 Y N 1.575 121.904 120.300 0.049 0.000 2.468 196 Y HA 0.533 5.084 4.550 0.001 0.000 0.342 196 Y C 1.048 176.974 175.900 0.043 0.000 1.021 196 Y CA -0.954 57.177 58.100 0.051 0.000 1.079 196 Y CB 2.233 40.734 38.460 0.069 0.000 1.226 196 Y HN 0.520 nan 8.280 nan 0.000 0.460 197 A N 0.879 123.810 122.820 0.186 0.000 1.970 197 A HA 0.084 4.405 4.320 0.001 0.000 0.216 197 A C 0.914 178.566 177.584 0.114 0.000 1.170 197 A CA 1.535 53.640 52.037 0.113 0.000 0.645 197 A CB -0.467 18.582 19.000 0.081 0.000 0.816 197 A HN 0.710 nan 8.150 nan 0.000 0.447 198 T N -4.814 109.823 114.554 0.138 0.000 2.916 198 T HA 0.535 4.885 4.350 0.001 0.000 0.292 198 T C 0.879 175.657 174.700 0.129 0.000 1.064 198 T CA -0.493 61.673 62.100 0.110 0.000 1.011 198 T CB 1.104 70.025 68.868 0.088 0.000 1.152 198 T HN 0.012 nan 8.240 nan 0.000 0.510 199 L N 0.999 122.292 121.223 0.116 0.000 1.994 199 L HA -0.011 4.329 4.340 0.001 0.000 0.208 199 L C 2.965 179.986 176.870 0.252 0.000 1.071 199 L CA 2.273 57.210 54.840 0.161 0.000 0.745 199 L CB -1.087 41.033 42.059 0.101 0.000 0.892 199 L HN 1.008 nan 8.230 nan 0.000 0.431 200 A N -0.386 122.551 122.820 0.196 0.000 1.917 200 A HA -0.316 4.004 4.320 0.001 0.000 0.219 200 A C 2.146 179.767 177.584 0.061 0.000 1.182 200 A CA 2.062 54.185 52.037 0.143 0.000 0.633 200 A CB -0.697 18.350 19.000 0.078 0.000 0.819 200 A HN 0.626 nan 8.150 nan 0.000 0.448 201 E N 0.382 120.616 120.200 0.056 0.000 2.204 201 E HA -0.175 4.175 4.350 0.001 0.000 0.195 201 E C 1.992 178.470 176.600 -0.203 0.000 0.990 201 E CA 1.402 57.819 56.400 0.028 0.000 0.821 201 E CB -0.116 29.669 29.700 0.143 0.000 0.750 201 E HN 0.770 nan 8.360 nan 0.000 0.477 202 S N -0.613 114.871 115.700 -0.361 0.000 2.461 202 S HA -0.169 4.302 4.470 0.001 0.000 0.228 202 S C 1.842 176.142 174.600 -0.500 0.000 1.005 202 S CA 0.517 58.180 58.200 -0.895 0.000 0.942 202 S CB -0.535 62.391 63.200 -0.457 0.000 0.776 202 S HN 0.476 nan 8.310 nan 0.000 0.514 203 Y N 3.130 123.144 120.300 -0.477 0.000 2.014 203 Y HA -0.092 4.458 4.550 0.001 0.000 0.272 203 Y C 2.538 178.130 175.900 -0.513 0.000 1.164 203 Y CA 1.603 59.260 58.100 -0.737 0.000 1.114 203 Y CB -1.197 36.729 38.460 -0.891 0.000 0.961 203 Y HN 0.263 nan 8.280 nan 0.000 0.489 204 G N -0.385 108.088 108.800 -0.546 0.000 2.446 204 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 204 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 204 G C 1.308 175.987 174.900 -0.369 0.000 1.168 204 G CA 1.221 46.023 45.100 -0.496 0.000 0.771 204 G HN 0.466 nan 8.290 nan 0.000 0.551 205 D N 0.232 120.491 120.400 -0.235 0.000 2.117 205 D HA -0.060 4.580 4.640 0.001 0.000 0.198 205 D C 2.726 178.952 176.300 -0.124 0.000 0.982 205 D CA 1.435 55.374 54.000 -0.101 0.000 0.828 205 D CB -0.790 40.052 40.800 0.069 0.000 0.967 205 D HN 0.215 nan 8.370 nan 0.000 0.464 206 T N 0.770 115.205 114.554 -0.199 0.000 2.720 206 T HA -0.104 4.246 4.350 0.001 0.000 0.268 206 T C 2.226 176.825 174.700 -0.168 0.000 1.037 206 T CA 0.884 62.918 62.100 -0.110 0.000 1.144 206 T CB -0.351 68.480 68.868 -0.062 0.000 0.864 206 T HN -0.013 nan 8.240 nan 0.000 0.444 207 V N 1.439 121.131 119.914 -0.370 0.000 2.490 207 V HA -0.193 3.927 4.120 0.001 0.000 0.250 207 V C 2.598 178.564 176.094 -0.214 0.000 1.061 207 V CA 1.513 63.608 62.300 -0.341 0.000 1.064 207 V CB -0.677 30.819 31.823 -0.546 0.000 0.670 207 V HN 0.512 nan 8.190 nan 0.000 0.461 208 Q N -0.489 119.207 119.800 -0.174 0.000 2.079 208 Q HA -0.150 4.190 4.340 0.001 0.000 0.200 208 Q C 2.377 178.352 176.000 -0.042 0.000 0.974 208 Q CA 1.770 57.517 55.803 -0.093 0.000 0.840 208 Q CB -0.170 28.530 28.738 -0.064 0.000 0.898 208 Q HN 0.572 nan 8.270 nan 0.000 0.430 209 V N 0.674 120.585 119.914 -0.004 0.000 2.453 209 V HA -0.256 3.865 4.120 0.001 0.000 0.247 209 V C 2.155 178.282 176.094 0.054 0.000 1.048 209 V CA 1.429 63.779 62.300 0.083 0.000 1.049 209 V CB -0.440 31.493 31.823 0.184 0.000 0.672 209 V HN 0.391 nan 8.190 nan 0.000 0.457 210 M N -0.499 119.030 119.600 -0.118 0.000 2.080 210 M HA -0.201 4.279 4.480 0.001 0.000 0.260 210 M C 2.387 178.545 176.300 -0.237 0.000 1.068 210 M CA 1.904 56.942 55.300 -0.436 0.000 1.109 210 M CB -0.512 31.816 32.600 -0.453 0.000 1.342 210 M HN 0.147 nan 8.290 nan 0.000 0.405 211 R N -0.110 120.313 120.500 -0.129 0.000 2.241 211 R HA -0.109 4.231 4.340 0.001 0.000 0.224 211 R C 2.165 178.448 176.300 -0.029 0.000 1.101 211 R CA 1.713 57.767 56.100 -0.076 0.000 0.995 211 R CB -0.651 29.610 30.300 -0.066 0.000 0.870 211 R HN 0.564 nan 8.270 nan 0.000 0.463 212 T N -1.945 112.611 114.554 0.003 0.000 3.023 212 T HA -0.011 4.340 4.350 0.001 0.000 0.266 212 T C 0.932 175.669 174.700 0.063 0.000 1.093 212 T CA 0.236 62.359 62.100 0.039 0.000 1.129 212 T CB 0.097 69.004 68.868 0.065 0.000 0.899 212 T HN 0.096 nan 8.240 nan 0.000 0.491 213 L N 0.540 121.808 121.223 0.074 0.000 4.496 213 L HA -0.123 4.218 4.340 0.001 0.000 0.419 213 L C 0.036 177.039 176.870 0.222 0.000 1.139 213 L CA 0.966 55.883 54.840 0.128 0.000 0.975 213 L CB -3.049 39.053 42.059 0.073 0.000 2.099 213 L HN 0.483 nan 8.230 nan 0.000 0.818 214 T N 0.714 115.419 114.554 0.252 0.000 2.842 214 T HA 0.576 4.927 4.350 0.001 0.000 0.308 214 T C -2.209 172.580 174.700 0.148 0.000 1.041 214 T CA -1.205 60.995 62.100 0.167 0.000 0.964 214 T CB 2.019 70.945 68.868 0.097 0.000 0.972 214 T HN -0.108 nan 8.240 nan 0.000 0.460 215 P HA 0.162 nan 4.420 nan 0.000 0.272 215 P C 0.770 177.958 177.300 -0.186 0.000 1.230 215 P CA -0.370 62.468 63.100 -0.437 0.000 0.788 215 P CB 0.651 32.092 31.700 -0.432 0.000 0.949 216 S N -0.128 115.474 115.700 -0.164 0.000 2.470 216 S HA 0.057 4.528 4.470 0.001 0.000 0.222 216 S C 0.158 174.540 174.600 -0.364 0.000 1.024 216 S CA 0.498 58.629 58.200 -0.115 0.000 0.931 216 S CB -0.605 62.636 63.200 0.067 0.000 0.791 216 S HN 0.560 nan 8.310 nan 0.000 0.513 217 H N -0.514 118.445 119.070 -0.185 0.000 2.974 217 H HA 0.639 5.195 4.556 0.001 0.000 0.366 217 H C -1.363 173.865 175.328 -0.167 0.000 1.155 217 H CA -0.705 55.244 56.048 -0.165 0.000 1.186 217 H CB 1.445 31.099 29.762 -0.180 0.000 1.799 217 H HN 0.122 nan 8.280 nan 0.000 0.541 218 I N 3.109 123.663 120.570 -0.025 0.000 2.476 218 I HA 0.385 4.555 4.170 0.001 0.000 0.281 218 I C -0.591 175.487 176.117 -0.066 0.000 1.040 218 I CA -1.001 60.269 61.300 -0.050 0.000 1.094 218 I CB 1.276 39.224 38.000 -0.087 0.000 1.219 218 I HN 0.334 nan 8.210 nan 0.000 0.450 219 V N 2.057 121.982 119.914 0.017 0.000 2.960 219 V HA 0.615 4.735 4.120 0.001 0.000 0.315 219 V C -0.842 175.368 176.094 0.194 0.000 1.087 219 V CA -0.745 61.555 62.300 -0.000 0.000 0.982 219 V CB 2.361 34.192 31.823 0.014 0.000 1.039 219 V HN 0.314 nan 8.190 nan 0.000 0.437 220 F N 2.396 122.367 119.950 0.035 0.000 2.410 220 F HA 0.554 5.081 4.527 0.001 0.000 0.349 220 F C 0.940 176.776 175.800 0.060 0.000 1.117 220 F CA -0.875 57.150 58.000 0.041 0.000 1.104 220 F CB 0.308 39.309 39.000 0.001 0.000 1.122 220 F HN 0.818 nan 8.300 nan 0.000 0.483 221 N N 2.020 120.907 118.700 0.312 0.000 2.725 221 N HA -0.179 4.561 4.740 0.001 0.000 0.251 221 N C 0.987 176.521 175.510 0.039 0.000 1.031 221 N CA 1.302 54.447 53.050 0.159 0.000 0.720 221 N CB -1.191 37.354 38.487 0.097 0.000 0.930 221 N HN 1.061 nan 8.380 nan 0.000 0.543 222 G N -1.464 107.322 108.800 -0.023 0.000 2.268 222 G HA2 -0.341 3.620 3.960 0.001 0.000 0.240 222 G HA3 -0.341 3.620 3.960 0.001 0.000 0.240 222 G C -0.037 174.807 174.900 -0.095 0.000 1.010 222 G CA 0.948 45.965 45.100 -0.139 0.000 0.618 222 G HN 0.963 nan 8.290 nan 0.000 0.516 223 K N -1.138 119.237 120.400 -0.041 0.000 2.607 223 K HA 0.633 4.954 4.320 0.001 0.000 0.287 223 K C 0.001 176.574 176.600 -0.045 0.000 0.996 223 K CA -0.572 55.679 56.287 -0.060 0.000 0.876 223 K CB 1.652 34.112 32.500 -0.066 0.000 1.496 223 K HN 1.224 nan 8.250 nan 0.000 0.415 224 V N -0.239 119.642 119.914 -0.055 0.000 2.617 224 V HA 0.412 4.532 4.120 0.001 0.000 0.304 224 V C 1.051 177.114 176.094 -0.052 0.000 1.040 224 V CA 1.194 63.460 62.300 -0.056 0.000 1.149 224 V CB -0.251 31.556 31.823 -0.027 0.000 0.914 224 V HN 1.306 nan 8.190 nan 0.000 0.487 225 G N 2.575 111.331 108.800 -0.074 0.000 2.162 225 G HA2 -0.194 3.766 3.960 0.001 0.000 0.260 225 G HA3 -0.194 3.766 3.960 0.001 0.000 0.260 225 G C 1.035 175.912 174.900 -0.039 0.000 0.976 225 G CA 0.835 45.896 45.100 -0.065 0.000 0.655 225 G HN 2.071 nan 8.290 nan 0.000 0.533 226 A N -0.903 121.906 122.820 -0.018 0.000 1.948 226 A HA 0.204 4.525 4.320 0.001 0.000 0.220 226 A C 1.858 179.447 177.584 0.009 0.000 1.177 226 A CA 2.087 54.127 52.037 0.005 0.000 0.636 226 A CB -0.123 18.896 19.000 0.032 0.000 0.815 226 A HN 0.995 nan 8.150 nan 0.000 0.449 227 L N 0.340 121.570 121.223 0.012 0.000 3.110 227 L HA 0.217 4.557 4.340 0.001 0.000 0.266 227 L C 0.771 177.622 176.870 -0.032 0.000 1.257 227 L CA 0.672 55.518 54.840 0.010 0.000 1.038 227 L CB -0.086 42.013 42.059 0.067 0.000 1.395 227 L HN 0.500 nan 8.230 nan 0.000 0.566 228 T N -5.114 109.395 114.554 -0.075 0.000 2.927 228 T HA 0.773 5.123 4.350 0.001 0.000 0.286 228 T C 1.083 175.838 174.700 0.091 0.000 1.040 228 T CA -0.143 61.879 62.100 -0.131 0.000 1.010 228 T CB 2.049 70.715 68.868 -0.337 0.000 1.177 228 T HN 0.240 nan 8.240 nan 0.000 0.546 229 G N 1.343 110.318 108.800 0.292 0.000 2.692 229 G HA2 -0.283 3.678 3.960 0.001 0.000 0.339 229 G HA3 -0.283 3.678 3.960 0.001 0.000 0.339 229 G C 1.376 176.347 174.900 0.118 0.000 1.226 229 G CA 1.417 46.633 45.100 0.192 0.000 0.979 229 G HN 1.818 nan 8.290 nan 0.000 0.549 230 A N -0.589 122.276 122.820 0.074 0.000 2.119 230 A HA 0.246 4.567 4.320 0.001 0.000 0.217 230 A C 1.679 179.291 177.584 0.045 0.000 1.153 230 A CA 2.030 54.098 52.037 0.052 0.000 0.692 230 A CB -0.104 18.920 19.000 0.039 0.000 0.799 230 A HN 0.556 nan 8.150 nan 0.000 0.458 231 D N 0.349 120.776 120.400 0.043 0.000 2.368 231 D HA 0.334 4.974 4.640 0.001 0.000 0.218 231 D C 0.738 177.049 176.300 0.019 0.000 1.112 231 D CA 0.431 54.447 54.000 0.026 0.000 0.834 231 D CB 0.102 40.911 40.800 0.015 0.000 0.953 231 D HN 0.416 nan 8.370 nan 0.000 0.505 232 A N 0.828 123.678 122.820 0.050 0.000 2.507 232 A HA 0.166 4.487 4.320 0.001 0.000 0.235 232 A C 0.657 178.219 177.584 -0.036 0.000 1.070 232 A CA -0.033 52.037 52.037 0.055 0.000 0.768 232 A CB 0.275 19.343 19.000 0.114 0.000 1.011 232 A HN 0.227 nan 8.150 nan 0.000 0.502 233 L N 0.865 122.014 121.223 -0.123 0.000 2.464 233 L HA 0.392 4.732 4.340 0.001 0.000 0.264 233 L C 0.893 177.689 176.870 -0.123 0.000 1.199 233 L CA -0.021 54.623 54.840 -0.328 0.000 0.818 233 L CB 0.543 42.232 42.059 -0.617 0.000 1.102 233 L HN 0.899 nan 8.230 nan 0.000 0.473 234 T N -0.767 113.781 114.554 -0.011 0.000 2.893 234 T HA 0.878 5.229 4.350 0.001 0.000 0.291 234 T C -0.564 174.211 174.700 0.126 0.000 1.028 234 T CA -0.705 61.429 62.100 0.056 0.000 0.995 234 T CB 2.342 71.253 68.868 0.072 0.000 1.051 234 T HN 0.846 nan 8.240 nan 0.000 0.470 235 A N 1.557 124.377 122.820 -0.000 0.000 2.581 235 A HA 0.837 5.157 4.320 0.001 0.000 0.290 235 A C -1.503 176.045 177.584 -0.060 0.000 1.119 235 A CA -1.094 50.936 52.037 -0.013 0.000 0.670 235 A CB 1.436 20.382 19.000 -0.091 0.000 1.280 235 A HN 0.805 nan 8.150 nan 0.000 0.425 236 K N -0.005 120.398 120.400 0.005 0.000 2.385 236 K HA 0.581 4.902 4.320 0.001 0.000 0.248 236 K C -0.493 176.154 176.600 0.078 0.000 0.955 236 K CA -0.726 55.578 56.287 0.029 0.000 0.816 236 K CB 2.296 34.825 32.500 0.049 0.000 1.250 236 K HN 0.986 nan 8.250 nan 0.000 0.434 237 V N 0.097 120.063 119.914 0.087 0.000 2.740 237 V HA 0.385 4.506 4.120 0.001 0.000 0.303 237 V C 0.819 176.965 176.094 0.087 0.000 1.054 237 V CA 1.501 63.876 62.300 0.125 0.000 1.106 237 V CB 0.254 32.143 31.823 0.110 0.000 0.957 237 V HN 1.069 nan 8.190 nan 0.000 0.486 238 G N 2.978 111.820 108.800 0.071 0.000 2.225 238 G HA2 -0.272 3.688 3.960 0.001 0.000 0.254 238 G HA3 -0.272 3.688 3.960 0.001 0.000 0.254 238 G C 0.264 175.187 174.900 0.039 0.000 0.988 238 G CA 0.496 45.614 45.100 0.031 0.000 0.625 238 G HN 1.321 nan 8.290 nan 0.000 0.527 239 E N 0.968 121.222 120.200 0.090 0.000 2.331 239 E HA 0.541 4.892 4.350 0.001 0.000 0.272 239 E C -0.381 176.277 176.600 0.096 0.000 1.036 239 E CA -0.107 56.355 56.400 0.105 0.000 0.864 239 E CB 0.560 30.348 29.700 0.146 0.000 1.035 239 E HN 0.086 nan 8.360 nan 0.000 0.408 240 T N 3.445 118.044 114.554 0.075 0.000 2.749 240 T HA 0.365 4.715 4.350 0.001 0.000 0.287 240 T C -0.759 174.015 174.700 0.125 0.000 0.970 240 T CA -0.575 61.559 62.100 0.057 0.000 0.980 240 T CB 1.033 69.952 68.868 0.085 0.000 0.924 240 T HN 0.222 nan 8.240 nan 0.000 0.456 241 V N 4.273 124.249 119.914 0.103 0.000 2.628 241 V HA 0.517 4.638 4.120 0.001 0.000 0.306 241 V C -0.377 175.747 176.094 0.050 0.000 1.045 241 V CA -1.028 61.345 62.300 0.121 0.000 0.905 241 V CB 1.933 33.903 31.823 0.244 0.000 0.997 241 V HN 0.697 nan 8.190 nan 0.000 0.436 242 L N 5.617 126.790 121.223 -0.085 0.000 2.257 242 L HA 0.543 4.883 4.340 0.001 0.000 0.290 242 L C -0.732 176.089 176.870 -0.083 0.000 1.044 242 L CA 0.249 54.967 54.840 -0.204 0.000 0.810 242 L CB 0.651 42.294 42.059 -0.694 0.000 1.193 242 L HN 0.552 nan 8.230 nan 0.000 0.425 243 L N 7.088 128.314 121.223 0.006 0.000 2.277 243 L HA 0.458 4.798 4.340 0.001 0.000 0.284 243 L C -0.430 176.488 176.870 0.081 0.000 1.028 243 L CA -0.316 54.541 54.840 0.028 0.000 0.835 243 L CB 0.959 43.017 42.059 -0.002 0.000 1.215 243 L HN 0.565 nan 8.230 nan 0.000 0.425 244 I N 2.574 123.165 120.570 0.036 0.000 2.342 244 I HA 0.220 4.390 4.170 0.001 0.000 0.291 244 I C -0.243 175.916 176.117 0.071 0.000 1.010 244 I CA -0.220 61.111 61.300 0.052 0.000 1.308 244 I CB 0.852 38.847 38.000 -0.009 0.000 1.400 244 I HN 0.537 nan 8.210 nan 0.000 0.488 245 H N 4.522 123.615 119.070 0.038 0.000 2.658 245 H HA 0.473 5.030 4.556 0.001 0.000 0.337 245 H C -0.733 174.567 175.328 -0.048 0.000 1.009 245 H CA -0.462 55.591 56.048 0.008 0.000 1.231 245 H CB 1.220 31.052 29.762 0.115 0.000 1.508 245 H HN 0.666 nan 8.280 nan 0.000 0.517 246 S N 4.470 120.169 115.700 -0.003 0.000 2.532 246 S HA 0.461 4.931 4.470 0.001 0.000 0.301 246 S C -0.818 173.718 174.600 -0.106 0.000 1.083 246 S CA -0.977 57.190 58.200 -0.056 0.000 1.025 246 S CB 2.380 65.493 63.200 -0.146 0.000 1.056 246 S HN 0.618 nan 8.310 nan 0.000 0.494 247 Q N 0.760 120.486 119.800 -0.123 0.000 2.483 247 Q HA 0.469 4.810 4.340 0.001 0.000 0.245 247 Q C -0.020 175.881 176.000 -0.165 0.000 0.902 247 Q CA -0.365 55.332 55.803 -0.177 0.000 0.767 247 Q CB 1.521 30.196 28.738 -0.105 0.000 1.341 247 Q HN 0.969 nan 8.270 nan 0.000 0.453 248 A N 2.968 125.659 122.820 -0.216 0.000 2.206 248 A HA -0.017 4.303 4.320 0.001 0.000 0.211 248 A C 1.178 178.682 177.584 -0.134 0.000 1.158 248 A CA 1.423 53.356 52.037 -0.174 0.000 0.761 248 A CB 0.149 19.020 19.000 -0.215 0.000 0.801 248 A HN 0.601 nan 8.150 nan 0.000 0.473 249 N N -1.682 116.962 118.700 -0.094 0.000 2.218 249 N HA 0.135 4.875 4.740 0.001 0.000 0.224 249 N C 0.121 175.627 175.510 -0.007 0.000 1.248 249 N CA 0.032 53.060 53.050 -0.038 0.000 0.875 249 N CB 0.556 39.051 38.487 0.013 0.000 1.165 249 N HN 0.323 nan 8.380 nan 0.000 0.485 250 R N 0.336 120.821 120.500 -0.025 0.000 2.626 250 R HA 0.253 4.594 4.340 0.001 0.000 0.274 250 R C -1.447 174.811 176.300 -0.070 0.000 1.031 250 R CA -0.615 55.480 56.100 -0.009 0.000 0.898 250 R CB 0.948 31.272 30.300 0.040 0.000 1.222 250 R HN 0.019 nan 8.270 nan 0.000 0.455 251 D N 1.183 121.535 120.400 -0.079 0.000 2.390 251 D HA 0.110 4.750 4.640 0.001 0.000 0.236 251 D C -0.098 176.065 176.300 -0.229 0.000 1.189 251 D CA 0.763 54.620 54.000 -0.240 0.000 0.887 251 D CB 1.328 42.055 40.800 -0.120 0.000 1.198 251 D HN 0.457 nan 8.370 nan 0.000 0.444 252 T N -0.885 113.426 114.554 -0.405 0.000 2.821 252 T HA 0.533 4.884 4.350 0.001 0.000 0.306 252 T C -1.605 172.905 174.700 -0.317 0.000 1.313 252 T CA -1.009 60.936 62.100 -0.257 0.000 1.012 252 T CB 1.071 69.831 68.868 -0.180 0.000 1.298 252 T HN 0.526 nan 8.240 nan 0.000 0.502 253 R N 2.128 122.509 120.500 -0.198 0.000 2.629 253 R HA 0.411 4.751 4.340 0.001 0.000 0.275 253 R C -3.142 172.944 176.300 -0.357 0.000 1.719 253 R CA -1.827 54.177 56.100 -0.159 0.000 1.472 253 R CB 0.776 31.122 30.300 0.077 0.000 1.237 253 R HN 0.318 nan 8.270 nan 0.000 0.589 254 P HA 0.020 nan 4.420 nan 0.000 0.268 254 P C -0.894 175.714 177.300 -1.153 0.000 1.205 254 P CA 0.361 62.882 63.100 -0.965 0.000 0.771 254 P CB 0.543 31.576 31.700 -1.112 0.000 0.858 255 H N 2.062 120.585 119.070 -0.912 0.000 3.038 255 H HA 0.429 4.985 4.556 0.001 0.000 0.362 255 H C -1.958 173.219 175.328 -0.251 0.000 1.167 255 H CA -0.846 54.866 56.048 -0.560 0.000 1.197 255 H CB 1.593 31.243 29.762 -0.187 0.000 1.840 255 H HN 0.223 nan 8.280 nan 0.000 0.540 256 L N 6.272 127.116 121.223 -0.631 0.000 2.294 256 L HA 0.382 4.723 4.340 0.001 0.000 0.283 256 L C -0.546 176.006 176.870 -0.529 0.000 1.015 256 L CA -0.444 54.232 54.840 -0.273 0.000 0.831 256 L CB 0.377 42.416 42.059 -0.034 0.000 1.217 256 L HN 0.488 nan 8.230 nan 0.000 0.420 257 I N 6.101 126.565 120.570 -0.176 0.000 2.587 257 I HA 0.240 4.410 4.170 0.001 0.000 0.284 257 I C 1.417 177.596 176.117 0.102 0.000 1.134 257 I CA 0.767 62.090 61.300 0.039 0.000 1.410 257 I CB 0.126 38.257 38.000 0.218 0.000 1.392 257 I HN 0.924 nan 8.210 nan 0.000 0.545 258 G N 4.231 113.062 108.800 0.051 0.000 2.176 258 G HA2 -0.162 3.798 3.960 0.001 0.000 0.253 258 G HA3 -0.162 3.798 3.960 0.001 0.000 0.253 258 G C 0.286 175.324 174.900 0.229 0.000 0.979 258 G CA -0.124 45.032 45.100 0.094 0.000 0.641 258 G HN 1.038 nan 8.290 nan 0.000 0.530 259 G N -1.626 107.166 108.800 -0.014 0.000 3.135 259 G HA2 0.795 4.755 3.960 0.001 0.000 0.278 259 G HA3 0.795 4.755 3.960 0.001 0.000 0.278 259 G C -1.015 173.433 174.900 -0.754 0.000 1.302 259 G CA -0.217 44.699 45.100 -0.307 0.000 0.880 259 G HN 0.601 nan 8.290 nan 0.000 0.574 260 H N -2.473 116.230 119.070 -0.612 0.000 2.933 260 H HA 0.570 5.126 4.556 0.001 0.000 0.310 260 H C -0.013 175.189 175.328 -0.210 0.000 1.351 260 H CA -0.106 55.819 56.048 -0.204 0.000 1.137 260 H CB 1.774 31.510 29.762 -0.044 0.000 1.853 260 H HN 0.797 nan 8.280 nan 0.000 0.539 261 G N 0.280 109.134 108.800 0.089 0.000 2.607 261 G HA2 0.133 4.093 3.960 0.001 0.000 0.332 261 G HA3 0.133 4.093 3.960 0.001 0.000 0.332 261 G C -0.151 174.639 174.900 -0.184 0.000 1.046 261 G CA -0.350 44.573 45.100 -0.296 0.000 1.099 261 G HN 0.562 nan 8.290 nan 0.000 0.451 262 D N 1.992 122.350 120.400 -0.070 0.000 2.116 262 D HA -0.080 4.561 4.640 0.001 0.000 0.193 262 D C -0.035 175.893 176.300 -0.619 0.000 0.998 262 D CA 1.328 55.156 54.000 -0.286 0.000 0.836 262 D CB 0.219 40.912 40.800 -0.178 0.000 0.951 262 D HN 0.571 nan 8.370 nan 0.000 0.449 263 W N -0.478 120.705 121.300 -0.196 0.000 2.830 263 W HA 0.480 5.140 4.660 0.001 0.000 0.335 263 W C -1.170 175.073 176.519 -0.459 0.000 1.043 263 W CA -0.720 56.417 57.345 -0.346 0.000 1.239 263 W CB 1.708 30.967 29.460 -0.335 0.000 1.378 263 W HN -0.448 nan 8.180 nan 0.000 0.456 264 V N 2.735 122.456 119.914 -0.322 0.000 2.709 264 V HA 0.406 4.526 4.120 0.001 0.000 0.308 264 V C -0.890 175.009 176.094 -0.325 0.000 1.062 264 V CA -0.949 61.139 62.300 -0.354 0.000 0.901 264 V CB 2.134 33.646 31.823 -0.519 0.000 1.003 264 V HN 0.535 nan 8.190 nan 0.000 0.425 265 W N 3.892 125.176 121.300 -0.027 0.000 2.313 265 W HA 0.304 4.964 4.660 0.001 0.000 0.315 265 W C 1.207 177.719 176.519 -0.012 0.000 0.917 265 W CA -0.344 57.011 57.345 0.017 0.000 1.626 265 W CB 1.097 30.601 29.460 0.073 0.000 1.574 265 W HN 0.994 nan 8.180 nan 0.000 0.395 266 E N -0.255 120.038 120.200 0.156 0.000 2.150 266 E HA -0.177 4.173 4.350 0.001 0.000 0.193 266 E C 1.621 178.310 176.600 0.148 0.000 0.985 266 E CA 1.856 58.368 56.400 0.188 0.000 0.814 266 E CB -0.154 29.691 29.700 0.241 0.000 0.752 266 E HN 0.159 nan 8.360 nan 0.000 0.466 267 T N -3.241 111.385 114.554 0.120 0.000 3.148 267 T HA 0.297 4.647 4.350 0.001 0.000 0.253 267 T C 1.565 176.242 174.700 -0.038 0.000 1.134 267 T CA 0.241 62.374 62.100 0.055 0.000 1.051 267 T CB 0.249 69.149 68.868 0.054 0.000 0.959 267 T HN 0.469 nan 8.240 nan 0.000 0.525 268 G N 1.626 110.413 108.800 -0.021 0.000 2.148 268 G HA2 -0.215 3.745 3.960 0.001 0.000 0.254 268 G HA3 -0.215 3.745 3.960 0.001 0.000 0.254 268 G C -0.144 174.399 174.900 -0.594 0.000 0.981 268 G CA -0.042 44.914 45.100 -0.240 0.000 0.670 268 G HN 0.574 nan 8.290 nan 0.000 0.528 269 K N 0.086 120.261 120.400 -0.374 0.000 2.394 269 K HA 0.527 4.847 4.320 0.001 0.000 0.260 269 K C 0.490 176.942 176.600 -0.246 0.000 0.967 269 K CA -1.200 54.813 56.287 -0.456 0.000 0.855 269 K CB 0.869 33.227 32.500 -0.237 0.000 1.101 269 K HN -0.038 nan 8.250 nan 0.000 0.433 270 F N 1.012 120.774 119.950 -0.313 0.000 2.408 270 F HA -0.090 4.437 4.527 0.001 0.000 0.300 270 F C 1.995 177.767 175.800 -0.046 0.000 1.090 270 F CA 0.559 58.323 58.000 -0.393 0.000 1.427 270 F CB -0.804 37.910 39.000 -0.477 0.000 1.070 270 F HN 0.637 nan 8.300 nan 0.000 0.549 271 A N -0.689 122.222 122.820 0.151 0.000 2.119 271 A HA -0.042 4.278 4.320 0.001 0.000 0.217 271 A C 1.114 178.796 177.584 0.164 0.000 1.153 271 A CA 0.358 52.477 52.037 0.137 0.000 0.692 271 A CB -0.581 18.473 19.000 0.090 0.000 0.799 271 A HN 0.206 nan 8.150 nan 0.000 0.458 272 N N 1.014 119.849 118.700 0.225 0.000 2.487 272 N HA 0.340 5.080 4.740 0.001 0.000 0.292 272 N C -3.010 172.657 175.510 0.262 0.000 1.108 272 N CA -1.399 51.773 53.050 0.204 0.000 0.956 272 N CB 0.691 39.283 38.487 0.175 0.000 1.176 272 N HN 0.074 nan 8.380 nan 0.000 0.484 273 P HA 0.167 nan 4.420 nan 0.000 0.268 273 P C -2.448 174.769 177.300 -0.138 0.000 1.205 273 P CA -0.769 62.341 63.100 0.017 0.000 0.771 273 P CB -0.158 31.538 31.700 -0.007 0.000 0.858 274 P HA 0.215 nan 4.420 nan 0.000 0.276 274 P C -0.439 176.748 177.300 -0.189 0.000 1.252 274 P CA -0.224 62.449 63.100 -0.711 0.000 0.802 274 P CB 1.002 31.889 31.700 -1.354 0.000 1.035 275 Q N 0.408 120.113 119.800 -0.159 0.000 2.226 275 Q HA 0.418 4.758 4.340 0.001 0.000 0.256 275 Q C 0.265 176.207 176.000 -0.096 0.000 0.962 275 Q CA -0.673 55.098 55.803 -0.054 0.000 0.887 275 Q CB 1.931 30.631 28.738 -0.064 0.000 1.282 275 Q HN 0.493 nan 8.270 nan 0.000 0.449 276 R N -0.287 120.087 120.500 -0.209 0.000 2.919 276 R HA 0.437 4.778 4.340 0.001 0.000 0.260 276 R C -0.804 175.306 176.300 -0.317 0.000 1.067 276 R CA -0.687 55.123 56.100 -0.484 0.000 1.003 276 R CB 0.941 30.645 30.300 -0.993 0.000 1.192 276 R HN 0.476 nan 8.270 nan 0.000 0.488 277 D N -0.297 119.898 120.400 -0.342 0.000 2.837 277 D HA -0.138 4.502 4.640 0.001 0.000 0.230 277 D C -0.749 175.526 176.300 -0.042 0.000 1.152 277 D CA 0.756 54.622 54.000 -0.223 0.000 0.736 277 D CB -0.833 39.822 40.800 -0.242 0.000 1.084 277 D HN 0.218 nan 8.370 nan 0.000 0.429 278 L N 1.188 122.421 121.223 0.017 0.000 2.380 278 L HA 0.101 4.441 4.340 0.001 0.000 0.273 278 L C 2.174 179.245 176.870 0.335 0.000 1.138 278 L CA 0.401 55.340 54.840 0.165 0.000 0.832 278 L CB 0.794 42.962 42.059 0.182 0.000 1.124 278 L HN 0.095 nan 8.230 nan 0.000 0.454 279 E N 0.714 121.092 120.200 0.297 0.000 2.086 279 E HA -0.002 4.349 4.350 0.001 0.000 0.190 279 E C -0.327 176.477 176.600 0.339 0.000 0.975 279 E CA 0.605 57.185 56.400 0.299 0.000 0.813 279 E CB 0.123 29.935 29.700 0.186 0.000 0.768 279 E HN 0.540 nan 8.360 nan 0.000 0.457 280 T N 0.873 115.581 114.554 0.256 0.000 2.971 280 T HA 0.409 4.760 4.350 0.001 0.000 0.304 280 T C -1.460 173.375 174.700 0.226 0.000 1.038 280 T CA -0.896 61.247 62.100 0.071 0.000 1.007 280 T CB 1.004 69.814 68.868 -0.097 0.000 1.055 280 T HN 0.370 nan 8.240 nan 0.000 0.451 281 W N 1.905 123.250 121.300 0.076 0.000 3.075 281 W HA 0.891 5.551 4.660 0.000 0.000 0.334 281 W C -1.411 175.200 176.519 0.154 0.000 1.288 281 W CA -1.425 55.976 57.345 0.094 0.000 1.095 281 W CB 0.643 30.150 29.460 0.078 0.000 1.564 281 W HN 0.496 nan 8.180 nan 0.000 0.629 282 F N 1.767 121.830 119.950 0.188 0.000 2.562 282 F HA 0.565 5.092 4.527 0.001 0.000 0.319 282 F C -1.204 174.642 175.800 0.078 0.000 1.154 282 F CA -1.704 56.328 58.000 0.053 0.000 0.931 282 F CB 1.013 40.039 39.000 0.043 0.000 1.198 282 F HN 0.223 nan 8.300 nan 0.000 0.444 283 I N 6.371 126.665 120.570 -0.461 0.000 2.330 283 I HA 0.389 4.560 4.170 0.001 0.000 0.289 283 I C -0.224 175.535 176.117 -0.597 0.000 1.001 283 I CA -0.726 60.362 61.300 -0.353 0.000 1.193 283 I CB 1.192 39.059 38.000 -0.221 0.000 1.345 283 I HN 0.477 nan 8.210 nan 0.000 0.461 284 R N 4.306 124.600 120.500 -0.343 0.000 2.489 284 R HA 0.258 4.599 4.340 0.001 0.000 0.287 284 R C 0.607 176.821 176.300 -0.144 0.000 1.053 284 R CA -0.243 55.729 56.100 -0.213 0.000 1.036 284 R CB 0.313 30.619 30.300 0.010 0.000 0.966 284 R HN 0.787 nan 8.270 nan 0.000 0.432 285 G N 0.876 109.606 108.800 -0.117 0.000 2.224 285 G HA2 0.272 4.232 3.960 0.001 0.000 0.239 285 G HA3 0.272 4.232 3.960 0.001 0.000 0.239 285 G C 0.913 175.806 174.900 -0.011 0.000 1.240 285 G CA 0.235 45.297 45.100 -0.064 0.000 0.896 285 G HN 0.830 nan 8.290 nan 0.000 0.496 286 G N 0.069 108.869 108.800 -0.000 0.000 2.131 286 G HA2 0.095 4.056 3.960 0.001 0.000 0.223 286 G HA3 0.095 4.056 3.960 0.001 0.000 0.223 286 G C 0.415 175.419 174.900 0.173 0.000 0.990 286 G CA 0.822 45.990 45.100 0.114 0.000 0.671 286 G HN 2.245 nan 8.290 nan 0.000 0.521 287 S N -1.547 114.183 115.700 0.050 0.000 2.656 287 S HA 0.973 5.443 4.470 0.001 0.000 0.273 287 S C -0.499 174.086 174.600 -0.025 0.000 1.168 287 S CA 0.261 58.488 58.200 0.045 0.000 0.817 287 S CB 2.023 65.236 63.200 0.021 0.000 1.146 287 S HN 2.019 nan 8.310 nan 0.000 0.475 288 A N -0.036 122.756 122.820 -0.048 0.000 2.393 288 A HA 0.947 5.267 4.320 0.001 0.000 0.306 288 A C 0.099 177.644 177.584 -0.065 0.000 1.050 288 A CA -0.359 51.646 52.037 -0.053 0.000 0.724 288 A CB 1.229 20.184 19.000 -0.075 0.000 1.248 288 A HN 1.665 nan 8.150 nan 0.000 0.424 289 G N -0.497 108.317 108.800 0.022 0.000 2.714 289 G HA2 0.875 4.835 3.960 0.001 0.000 0.292 289 G HA3 0.875 4.835 3.960 0.001 0.000 0.292 289 G C -0.710 174.268 174.900 0.130 0.000 1.308 289 G CA -0.168 44.974 45.100 0.070 0.000 0.964 289 G HN 1.850 nan 8.290 nan 0.000 0.484 290 A N -1.209 121.724 122.820 0.188 0.000 2.520 290 A HA 0.931 5.252 4.320 0.001 0.000 0.298 290 A C -0.508 177.205 177.584 0.215 0.000 1.051 290 A CA 0.012 52.181 52.037 0.220 0.000 0.690 290 A CB 1.612 20.769 19.000 0.262 0.000 1.281 290 A HN 2.164 nan 8.150 nan 0.000 0.402 291 A N 1.253 124.137 122.820 0.106 0.000 2.414 291 A HA 0.774 5.095 4.320 0.001 0.000 0.306 291 A C -1.603 176.004 177.584 0.038 0.000 1.054 291 A CA -0.430 51.556 52.037 -0.086 0.000 0.724 291 A CB 1.121 19.783 19.000 -0.563 0.000 1.267 291 A HN 0.932 nan 8.150 nan 0.000 0.418 292 L N 1.595 122.859 121.223 0.068 0.000 2.325 292 L HA 0.703 5.043 4.340 0.001 0.000 0.278 292 L C -0.936 175.999 176.870 0.109 0.000 1.023 292 L CA -0.358 54.556 54.840 0.124 0.000 0.811 292 L CB 1.271 43.475 42.059 0.242 0.000 1.249 292 L HN 0.705 nan 8.230 nan 0.000 0.431 293 Y N 0.933 121.169 120.300 -0.105 0.000 2.544 293 Y HA 0.577 5.127 4.550 0.001 0.000 0.342 293 Y C -0.747 174.974 175.900 -0.298 0.000 1.062 293 Y CA -0.904 57.056 58.100 -0.232 0.000 1.023 293 Y CB 2.158 40.401 38.460 -0.363 0.000 1.308 293 Y HN 0.562 nan 8.280 nan 0.000 0.457 294 T N 6.550 120.501 114.554 -1.004 0.000 2.770 294 T HA 0.422 4.772 4.350 0.001 0.000 0.283 294 T C -0.931 173.092 174.700 -1.128 0.000 0.988 294 T CA -0.314 61.326 62.100 -0.766 0.000 0.957 294 T CB -0.153 68.494 68.868 -0.368 0.000 0.930 294 T HN 0.324 nan 8.240 nan 0.000 0.443 295 F N 2.586 122.250 119.950 -0.476 0.000 2.495 295 F HA 0.268 4.795 4.527 0.001 0.000 0.365 295 F C 1.641 177.344 175.800 -0.162 0.000 1.090 295 F CA -0.113 57.707 58.000 -0.300 0.000 1.235 295 F CB 0.797 39.729 39.000 -0.114 0.000 1.119 295 F HN 0.492 nan 8.300 nan 0.000 0.562 296 K N 1.030 121.487 120.400 0.095 0.000 2.391 296 K HA 0.161 4.481 4.320 0.001 0.000 0.197 296 K C -0.017 176.621 176.600 0.063 0.000 1.087 296 K CA 0.137 56.451 56.287 0.045 0.000 1.012 296 K CB 0.592 33.091 32.500 -0.001 0.000 0.925 296 K HN 0.515 nan 8.250 nan 0.000 0.547 297 Q N 0.760 120.681 119.800 0.201 0.000 2.372 297 Q HA 0.359 4.699 4.340 0.001 0.000 0.273 297 Q C -2.708 173.491 176.000 0.331 0.000 1.078 297 Q CA -2.129 53.731 55.803 0.095 0.000 0.806 297 Q CB 2.344 31.016 28.738 -0.110 0.000 1.332 297 Q HN -0.043 nan 8.270 nan 0.000 0.435 298 P HA 0.514 nan 4.420 nan 0.000 0.277 298 P C 0.028 177.534 177.300 0.344 0.000 1.271 298 P CA 0.276 63.558 63.100 0.303 0.000 0.795 298 P CB 0.956 32.813 31.700 0.261 0.000 1.101 299 G N -1.601 107.341 108.800 0.237 0.000 2.343 299 G HA2 0.025 3.986 3.960 0.001 0.000 0.562 299 G HA3 0.025 3.986 3.960 0.001 0.000 0.562 299 G C -1.462 173.504 174.900 0.109 0.000 1.269 299 G CA -0.604 44.574 45.100 0.131 0.000 1.011 299 G HN 0.434 nan 8.290 nan 0.000 0.498 300 V N 0.770 120.682 119.914 -0.004 0.000 2.465 300 V HA 0.639 4.759 4.120 0.001 0.000 0.279 300 V C -0.392 175.679 176.094 -0.039 0.000 1.045 300 V CA -0.277 62.024 62.300 0.003 0.000 0.938 300 V CB 0.873 32.632 31.823 -0.106 0.000 0.986 300 V HN 0.613 nan 8.190 nan 0.000 0.467 301 Y N 1.929 122.260 120.300 0.051 0.000 2.509 301 Y HA 0.759 5.309 4.550 0.001 0.000 0.341 301 Y C 0.356 176.363 175.900 0.179 0.000 1.038 301 Y CA -0.744 57.435 58.100 0.133 0.000 1.089 301 Y CB 2.017 40.602 38.460 0.209 0.000 1.241 301 Y HN 0.695 nan 8.280 nan 0.000 0.468 302 A N 1.907 124.943 122.820 0.360 0.000 2.330 302 A HA 0.615 4.935 4.320 0.001 0.000 0.327 302 A C -2.186 175.611 177.584 0.355 0.000 1.155 302 A CA -0.603 51.666 52.037 0.387 0.000 0.803 302 A CB 0.503 19.705 19.000 0.337 0.000 1.208 302 A HN 0.681 nan 8.150 nan 0.000 0.477 303 Y N 3.647 124.080 120.300 0.222 0.000 2.328 303 Y HA 0.590 5.141 4.550 0.001 0.000 0.333 303 Y C -0.974 175.084 175.900 0.264 0.000 0.958 303 Y CA -1.031 57.184 58.100 0.193 0.000 1.167 303 Y CB 1.106 39.677 38.460 0.185 0.000 1.151 303 Y HN 0.784 nan 8.280 nan 0.000 0.470 304 L N 2.604 123.690 121.223 -0.227 0.000 2.630 304 L HA 0.576 4.916 4.340 0.001 0.000 0.258 304 L C -1.274 175.474 176.870 -0.204 0.000 1.072 304 L CA -1.330 53.424 54.840 -0.143 0.000 0.885 304 L CB 0.921 42.821 42.059 -0.266 0.000 1.502 304 L HN 0.530 nan 8.230 nan 0.000 0.406 305 N N 0.124 118.733 118.700 -0.152 0.000 2.422 305 N HA 0.102 4.843 4.740 0.001 0.000 0.264 305 N C 0.068 175.491 175.510 -0.144 0.000 1.063 305 N CA 0.117 53.082 53.050 -0.140 0.000 0.959 305 N CB 0.263 38.691 38.487 -0.099 0.000 1.087 305 N HN 0.789 nan 8.380 nan 0.000 0.483 306 H N 3.095 122.057 119.070 -0.179 0.000 2.566 306 H HA 0.042 4.598 4.556 0.001 0.000 0.280 306 H C -0.272 174.994 175.328 -0.103 0.000 1.042 306 H CA 0.045 55.997 56.048 -0.159 0.000 1.168 306 H CB -0.025 29.597 29.762 -0.232 0.000 1.340 306 H HN 0.537 nan 8.280 nan 0.000 0.597 307 N N 1.510 120.212 118.700 0.003 0.000 2.402 307 N HA -0.028 4.713 4.740 0.001 0.000 0.252 307 N C 1.078 176.547 175.510 -0.069 0.000 1.118 307 N CA -0.132 52.917 53.050 -0.003 0.000 0.945 307 N CB 0.484 38.970 38.487 -0.002 0.000 1.147 307 N HN 0.359 nan 8.380 nan 0.000 0.495 308 L N 4.098 125.279 121.223 -0.070 0.000 2.291 308 L HA -0.101 4.239 4.340 0.001 0.000 0.214 308 L C 2.253 179.154 176.870 0.051 0.000 1.120 308 L CA 0.602 55.422 54.840 -0.033 0.000 0.799 308 L CB -0.294 41.767 42.059 0.002 0.000 0.925 308 L HN 0.609 nan 8.230 nan 0.000 0.446 309 I N -0.783 119.794 120.570 0.012 0.000 2.252 309 I HA -0.229 3.941 4.170 0.001 0.000 0.245 309 I C 2.249 178.347 176.117 -0.031 0.000 1.102 309 I CA 1.588 62.894 61.300 0.010 0.000 1.385 309 I CB -0.142 37.858 38.000 -0.000 0.000 1.064 309 I HN 0.181 nan 8.210 nan 0.000 0.414 310 E N 1.317 121.477 120.200 -0.066 0.000 2.110 310 E HA -0.205 4.146 4.350 0.001 0.000 0.193 310 E C 2.288 178.775 176.600 -0.188 0.000 0.988 310 E CA 1.325 57.661 56.400 -0.107 0.000 0.804 310 E CB -0.306 29.337 29.700 -0.094 0.000 0.745 310 E HN 0.732 nan 8.360 nan 0.000 0.458 311 A N 0.631 123.301 122.820 -0.249 0.000 1.840 311 A HA -0.099 4.222 4.320 0.001 0.000 0.214 311 A C 1.793 179.088 177.584 -0.481 0.000 1.198 311 A CA 1.083 52.840 52.037 -0.468 0.000 0.608 311 A CB -0.534 18.073 19.000 -0.656 0.000 0.839 311 A HN 0.154 nan 8.150 nan 0.000 0.443 312 F N -0.376 119.493 119.950 -0.134 0.000 2.473 312 F HA 0.112 4.639 4.527 0.001 0.000 0.294 312 F C 2.439 178.186 175.800 -0.089 0.000 1.103 312 F CA 0.903 58.841 58.000 -0.104 0.000 1.442 312 F CB 0.137 39.086 39.000 -0.085 0.000 1.097 312 F HN 0.139 nan 8.300 nan 0.000 0.547 313 E N -0.299 119.941 120.200 0.068 0.000 2.102 313 E HA 0.034 4.384 4.350 0.001 0.000 0.190 313 E C 2.011 178.583 176.600 -0.046 0.000 0.971 313 E CA 0.755 57.161 56.400 0.011 0.000 0.821 313 E CB -0.250 29.448 29.700 -0.003 0.000 0.777 313 E HN 0.249 nan 8.360 nan 0.000 0.460 314 L N -0.942 120.230 121.223 -0.085 0.000 2.477 314 L HA 0.227 4.567 4.340 0.001 0.000 0.220 314 L C 1.500 178.300 176.870 -0.115 0.000 1.106 314 L CA 1.179 55.949 54.840 -0.118 0.000 0.851 314 L CB 0.388 42.375 42.059 -0.121 0.000 0.994 314 L HN 0.317 nan 8.230 nan 0.000 0.462 315 G N -1.593 107.109 108.800 -0.164 0.000 2.260 315 G HA2 -0.142 3.818 3.960 0.001 0.000 0.179 315 G HA3 -0.142 3.818 3.960 0.001 0.000 0.179 315 G C 0.609 175.274 174.900 -0.392 0.000 1.002 315 G CA -0.153 44.825 45.100 -0.205 0.000 0.677 315 G HN 0.429 nan 8.290 nan 0.000 0.486 316 A N 0.440 122.953 122.820 -0.511 0.000 3.037 316 A HA 0.878 5.198 4.320 0.001 0.000 0.272 316 A C 0.640 177.541 177.584 -1.137 0.000 1.723 316 A CA 1.273 52.738 52.037 -0.952 0.000 1.413 316 A CB -0.789 17.851 19.000 -0.601 0.000 1.112 316 A HN 2.090 nan 8.150 nan 0.000 0.606 317 A N 0.415 122.618 122.820 -1.029 0.000 2.589 317 A HA 0.846 5.166 4.320 0.001 0.000 0.296 317 A C -0.144 177.296 177.584 -0.240 0.000 1.062 317 A CA 0.056 51.761 52.037 -0.554 0.000 0.686 317 A CB 1.041 19.698 19.000 -0.571 0.000 1.282 317 A HN 1.642 nan 8.150 nan 0.000 0.404 318 G N 0.270 109.113 108.800 0.073 0.000 2.725 318 G HA2 0.674 4.634 3.960 0.001 0.000 0.288 318 G HA3 0.674 4.634 3.960 0.001 0.000 0.288 318 G C -1.743 173.240 174.900 0.138 0.000 1.399 318 G CA -0.554 44.608 45.100 0.103 0.000 0.859 318 G HN 0.751 nan 8.290 nan 0.000 0.479 319 H N -0.754 118.405 119.070 0.149 0.000 2.622 319 H HA 0.608 5.164 4.556 0.001 0.000 0.363 319 H C -0.545 174.838 175.328 0.092 0.000 1.151 319 H CA -0.709 55.419 56.048 0.134 0.000 1.184 319 H CB 1.932 31.751 29.762 0.096 0.000 1.643 319 H HN 0.320 nan 8.280 nan 0.000 0.531 320 I N 2.096 122.822 120.570 0.260 0.000 2.447 320 I HA 0.236 4.406 4.170 0.001 0.000 0.287 320 I C -0.408 175.769 176.117 0.100 0.000 1.023 320 I CA -0.855 60.514 61.300 0.113 0.000 1.083 320 I CB 1.622 39.671 38.000 0.082 0.000 1.245 320 I HN 0.105 nan 8.210 nan 0.000 0.434 321 K N 5.047 125.463 120.400 0.027 0.000 2.263 321 K HA 0.559 4.879 4.320 0.001 0.000 0.272 321 K C -0.981 175.600 176.600 -0.031 0.000 1.033 321 K CA -0.325 55.980 56.287 0.030 0.000 0.884 321 K CB 1.674 34.194 32.500 0.032 0.000 1.107 321 K HN 0.312 nan 8.250 nan 0.000 0.460 322 V N 4.151 124.060 119.914 -0.009 0.000 2.417 322 V HA 0.310 4.430 4.120 0.001 0.000 0.291 322 V C -0.146 175.961 176.094 0.023 0.000 1.024 322 V CA -0.912 61.332 62.300 -0.092 0.000 0.861 322 V CB 1.530 33.224 31.823 -0.214 0.000 0.985 322 V HN 0.680 nan 8.190 nan 0.000 0.436 323 E N 2.822 123.030 120.200 0.014 0.000 2.283 323 E HA 0.787 5.137 4.350 0.001 0.000 0.271 323 E C 0.331 176.972 176.600 0.069 0.000 1.031 323 E CA -0.138 56.292 56.400 0.050 0.000 0.868 323 E CB 2.340 32.063 29.700 0.040 0.000 1.094 323 E HN 0.961 nan 8.360 nan 0.000 0.401 324 G N 1.046 109.898 108.800 0.086 0.000 2.350 324 G HA2 0.040 4.000 3.960 0.001 0.000 0.282 324 G HA3 0.040 4.000 3.960 0.001 0.000 0.282 324 G C -1.498 173.474 174.900 0.120 0.000 1.314 324 G CA -0.918 44.238 45.100 0.093 0.000 0.915 324 G HN 0.391 nan 8.290 nan 0.000 0.499 325 K N 0.277 120.746 120.400 0.115 0.000 2.206 325 K HA 0.414 4.734 4.320 0.001 0.000 0.264 325 K C 0.072 176.779 176.600 0.178 0.000 0.967 325 K CA -0.887 55.485 56.287 0.142 0.000 0.844 325 K CB 1.084 33.643 32.500 0.098 0.000 1.099 325 K HN 0.607 nan 8.250 nan 0.000 0.441 326 W N 4.340 125.670 121.300 0.049 0.000 2.231 326 W HA -0.053 4.608 4.660 0.001 0.000 0.341 326 W C -0.645 175.905 176.519 0.051 0.000 1.298 326 W CA 0.615 57.992 57.345 0.053 0.000 1.266 326 W CB 0.405 29.888 29.460 0.039 0.000 1.172 326 W HN 0.727 nan 8.180 nan 0.000 0.568 327 N N 3.739 122.083 118.700 -0.593 0.000 2.518 327 N HA 0.013 4.754 4.740 0.001 0.000 0.254 327 N C 0.357 175.615 175.510 -0.420 0.000 0.979 327 N CA -0.470 52.361 53.050 -0.364 0.000 0.930 327 N CB 0.700 39.015 38.487 -0.287 0.000 1.152 327 N HN 0.279 nan 8.380 nan 0.000 0.505 328 D N 1.992 122.374 120.400 -0.031 0.000 2.264 328 D HA -0.149 4.491 4.640 0.001 0.000 0.208 328 D C 0.899 177.240 176.300 0.068 0.000 0.966 328 D CA 1.021 55.108 54.000 0.145 0.000 0.864 328 D CB 0.269 41.178 40.800 0.182 0.000 0.933 328 D HN 0.692 nan 8.370 nan 0.000 0.499 329 D N -0.608 119.793 120.400 0.002 0.000 2.183 329 D HA -0.101 4.540 4.640 0.001 0.000 0.203 329 D C 1.890 178.183 176.300 -0.011 0.000 0.969 329 D CA 0.352 54.354 54.000 0.003 0.000 0.842 329 D CB 0.116 40.911 40.800 -0.009 0.000 0.957 329 D HN -0.042 nan 8.370 nan 0.000 0.484 330 L N -0.192 120.992 121.223 -0.065 0.000 2.072 330 L HA 0.227 4.567 4.340 0.001 0.000 0.205 330 L C 0.917 177.785 176.870 -0.004 0.000 1.079 330 L CA 1.184 55.988 54.840 -0.060 0.000 0.752 330 L CB -0.558 41.419 42.059 -0.137 0.000 0.906 330 L HN 0.261 nan 8.230 nan 0.000 0.436 331 M N -1.092 118.519 119.600 0.018 0.000 2.365 331 M HA 0.380 4.860 4.480 0.001 0.000 0.287 331 M C -1.472 175.021 176.300 0.322 0.000 1.154 331 M CA -0.471 54.929 55.300 0.168 0.000 0.941 331 M CB 2.002 34.740 32.600 0.230 0.000 1.704 331 M HN -0.110 nan 8.290 nan 0.000 0.479 332 K N 3.084 123.633 120.400 0.248 0.000 2.550 332 K HA 0.250 4.570 4.320 0.001 0.000 0.252 332 K C -1.775 174.904 176.600 0.132 0.000 0.943 332 K CA -0.498 55.927 56.287 0.229 0.000 0.806 332 K CB 2.405 35.009 32.500 0.172 0.000 1.289 332 K HN 0.891 nan 8.250 nan 0.000 0.435 333 Q N 5.062 124.914 119.800 0.087 0.000 2.324 333 Q HA 0.105 4.446 4.340 0.001 0.000 0.257 333 Q C 0.893 176.912 176.000 0.032 0.000 1.080 333 Q CA -0.128 55.697 55.803 0.037 0.000 0.907 333 Q CB 0.356 29.088 28.738 -0.011 0.000 1.274 333 Q HN 0.730 nan 8.270 nan 0.000 0.434 334 I N 1.584 122.174 120.570 0.034 0.000 2.584 334 I HA 0.073 4.243 4.170 0.001 0.000 0.255 334 I C -0.247 175.879 176.117 0.015 0.000 1.145 334 I CA 0.674 61.990 61.300 0.027 0.000 1.462 334 I CB 0.397 38.416 38.000 0.030 0.000 1.102 334 I HN 0.217 nan 8.210 nan 0.000 0.433 335 K N 2.442 122.849 120.400 0.011 0.000 2.656 335 K HA 0.589 4.910 4.320 0.001 0.000 0.241 335 K C -0.576 176.023 176.600 -0.002 0.000 0.967 335 K CA -0.503 55.786 56.287 0.004 0.000 0.946 335 K CB 1.977 34.480 32.500 0.005 0.000 1.164 335 K HN 0.241 nan 8.250 nan 0.000 0.459 336 A N 3.809 126.624 122.820 -0.009 0.000 2.536 336 A HA 0.186 4.507 4.320 0.001 0.000 0.234 336 A C -1.941 175.635 177.584 -0.012 0.000 1.076 336 A CA -0.550 51.478 52.037 -0.016 0.000 0.769 336 A CB -0.742 18.244 19.000 -0.022 0.000 1.020 336 A HN 0.402 nan 8.150 nan 0.000 0.508 337 P HA 0.378 nan 4.420 nan 0.000 0.262 337 P C -0.285 177.008 177.300 -0.012 0.000 1.182 337 P CA 0.970 64.063 63.100 -0.013 0.000 0.761 337 P CB 0.574 32.264 31.700 -0.016 0.000 0.795 338 A N 3.888 126.702 122.820 -0.009 0.000 2.599 338 A HA 0.687 5.007 4.320 0.001 0.000 0.290 338 A C -2.749 174.831 177.584 -0.007 0.000 1.101 338 A CA -1.117 50.915 52.037 -0.008 0.000 0.674 338 A CB -0.480 18.516 19.000 -0.007 0.000 1.277 338 A HN 0.375 nan 8.150 nan 0.000 0.419 339 P HA 0.451 nan 4.420 nan 0.000 0.268 339 P C -0.198 177.099 177.300 -0.004 0.000 1.205 339 P CA -0.005 63.092 63.100 -0.006 0.000 0.771 339 P CB 0.147 31.843 31.700 -0.006 0.000 0.858 340 I N 0.000 120.568 120.570 -0.004 0.000 2.984 340 I HA 0.000 4.170 4.170 0.001 0.000 0.288 340 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 340 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494