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 3hq4_1_P DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE STTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 A N 2.122 124.924 122.820 -0.031 0.000 2.567 2 A HA 0.348 4.667 4.320 -0.001 0.000 0.240 2 A C 0.419 177.976 177.584 -0.045 0.000 1.053 2 A CA 0.165 52.179 52.037 -0.039 0.000 0.755 2 A CB -0.024 18.953 19.000 -0.039 0.000 0.978 2 A HN 0.171 nan 8.150 nan 0.000 0.507 3 V N 3.641 123.523 119.914 -0.053 0.000 2.599 3 V HA -0.002 4.117 4.120 -0.001 0.000 0.300 3 V C 0.685 176.736 176.094 -0.072 0.000 1.034 3 V CA 0.656 62.919 62.300 -0.062 0.000 1.115 3 V CB 0.282 32.065 31.823 -0.066 0.000 0.934 3 V HN 0.822 nan 8.190 nan 0.000 0.485 4 K N 4.158 124.511 120.400 -0.077 0.000 2.264 4 K HA 0.543 4.863 4.320 -0.001 0.000 0.277 4 K C -0.928 175.590 176.600 -0.136 0.000 1.067 4 K CA -0.355 55.877 56.287 -0.092 0.000 0.900 4 K CB 1.464 33.919 32.500 -0.074 0.000 1.124 4 K HN 0.485 nan 8.250 nan 0.000 0.469 5 V N 2.350 122.180 119.914 -0.140 0.000 2.435 5 V HA 0.571 4.690 4.120 -0.001 0.000 0.290 5 V C -0.144 175.823 176.094 -0.211 0.000 1.030 5 V CA -0.977 61.219 62.300 -0.173 0.000 0.881 5 V CB 1.483 33.232 31.823 -0.124 0.000 0.983 5 V HN 0.849 nan 8.190 nan 0.000 0.445 6 A N 5.646 128.250 122.820 -0.361 0.000 2.324 6 A HA 0.884 5.204 4.320 -0.001 0.000 0.330 6 A C -0.682 176.761 177.584 -0.235 0.000 1.165 6 A CA -0.587 51.191 52.037 -0.432 0.000 0.813 6 A CB 0.740 19.031 19.000 -1.181 0.000 1.197 6 A HN 0.782 nan 8.150 nan 0.000 0.484 7 I N 2.052 122.609 120.570 -0.021 0.000 2.362 7 I HA 0.212 4.381 4.170 -0.001 0.000 0.289 7 I C -0.344 175.881 176.117 0.180 0.000 0.994 7 I CA -0.548 60.813 61.300 0.100 0.000 1.158 7 I CB 1.742 39.902 38.000 0.265 0.000 1.315 7 I HN 0.655 nan 8.210 nan 0.000 0.451 8 N N 4.840 123.632 118.700 0.153 0.000 2.485 8 N HA 0.549 5.289 4.740 -0.001 0.000 0.243 8 N C -0.255 175.418 175.510 0.270 0.000 0.987 8 N CA 0.187 53.387 53.050 0.249 0.000 0.940 8 N CB 1.108 39.740 38.487 0.242 0.000 1.122 8 N HN 0.838 nan 8.380 nan 0.000 0.509 9 G N 2.994 111.975 108.800 0.302 0.000 3.055 9 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.654 9 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.654 9 G C -0.624 174.481 174.900 0.340 0.000 1.134 9 G CA -0.806 44.473 45.100 0.299 0.000 1.049 9 G HN 0.488 nan 8.290 nan 0.000 0.458 10 F N 3.578 123.607 119.950 0.131 0.000 2.833 10 F HA 0.501 5.028 4.527 -0.000 0.000 0.327 10 F C 1.242 177.083 175.800 0.068 0.000 1.184 10 F CA -0.043 58.011 58.000 0.091 0.000 1.328 10 F CB -0.183 38.856 39.000 0.065 0.000 1.440 10 F HN 0.598 nan 8.300 nan 0.000 0.569 11 G N 0.973 109.812 108.800 0.066 0.000 2.714 11 G HA2 0.136 4.095 3.960 -0.001 0.000 0.197 11 G HA3 0.136 4.095 3.960 -0.001 0.000 0.197 11 G C 1.127 175.981 174.900 -0.076 0.000 1.449 11 G CA -0.381 44.724 45.100 0.009 0.000 1.065 11 G HN 0.129 nan 8.290 nan 0.000 0.575 12 R N -0.776 119.714 120.500 -0.017 0.000 2.073 12 R HA -0.035 4.305 4.340 -0.001 0.000 0.234 12 R C 2.361 178.656 176.300 -0.007 0.000 1.134 12 R CA 0.826 56.911 56.100 -0.025 0.000 0.952 12 R CB -0.813 29.492 30.300 0.008 0.000 0.850 12 R HN 0.362 nan 8.270 nan 0.000 0.433 13 I N -0.156 120.444 120.570 0.050 0.000 2.333 13 I HA -0.031 4.139 4.170 -0.001 0.000 0.246 13 I C 2.403 178.566 176.117 0.076 0.000 1.106 13 I CA 1.200 62.561 61.300 0.101 0.000 1.411 13 I CB -1.756 36.351 38.000 0.179 0.000 1.082 13 I HN 0.181 nan 8.210 nan 0.000 0.420 14 G N 0.972 109.815 108.800 0.071 0.000 2.422 14 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 14 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 14 G C 1.899 176.783 174.900 -0.026 0.000 1.146 14 G CA 0.351 45.516 45.100 0.108 0.000 0.769 14 G HN 0.310 nan 8.290 nan 0.000 0.547 15 R N -0.340 119.956 120.500 -0.339 0.000 2.075 15 R HA 0.183 4.522 4.340 -0.001 0.000 0.226 15 R C 2.600 178.791 176.300 -0.181 0.000 1.114 15 R CA 0.543 56.269 56.100 -0.623 0.000 0.972 15 R CB -0.420 29.399 30.300 -0.803 0.000 0.869 15 R HN 0.322 nan 8.270 nan 0.000 0.437 16 L N 0.285 121.451 121.223 -0.095 0.000 2.141 16 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 16 L C 2.619 179.509 176.870 0.032 0.000 1.094 16 L CA 0.984 55.815 54.840 -0.015 0.000 0.763 16 L CB -0.523 41.537 42.059 0.003 0.000 0.908 16 L HN 0.220 nan 8.230 nan 0.000 0.437 17 A N -0.168 122.684 122.820 0.053 0.000 1.930 17 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 17 A C 2.156 179.782 177.584 0.071 0.000 1.175 17 A CA 1.116 53.183 52.037 0.051 0.000 0.627 17 A CB -0.706 18.331 19.000 0.061 0.000 0.815 17 A HN 0.377 nan 8.150 nan 0.000 0.443 18 F N 0.800 120.766 119.950 0.027 0.000 2.095 18 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 18 F C 2.489 178.298 175.800 0.014 0.000 1.104 18 F CA 2.031 60.075 58.000 0.073 0.000 1.232 18 F CB -0.140 38.991 39.000 0.219 0.000 0.987 18 F HN 0.103 nan 8.300 nan 0.000 0.475 19 R N -0.306 120.319 120.500 0.209 0.000 2.081 19 R HA -0.194 4.145 4.340 -0.001 0.000 0.235 19 R C 2.319 178.666 176.300 0.077 0.000 1.131 19 R CA 1.617 57.813 56.100 0.161 0.000 0.960 19 R CB -0.501 29.884 30.300 0.142 0.000 0.856 19 R HN 0.194 nan 8.270 nan 0.000 0.436 20 R N 1.408 121.920 120.500 0.020 0.000 2.075 20 R HA -0.027 4.312 4.340 -0.001 0.000 0.232 20 R C 1.978 178.240 176.300 -0.063 0.000 1.126 20 R CA 1.246 57.335 56.100 -0.018 0.000 0.963 20 R CB -0.526 29.755 30.300 -0.032 0.000 0.858 20 R HN 0.156 nan 8.270 nan 0.000 0.435 21 I N 0.999 121.503 120.570 -0.111 0.000 2.335 21 I HA -0.284 3.886 4.170 -0.001 0.000 0.251 21 I C 1.689 177.708 176.117 -0.165 0.000 1.129 21 I CA 1.085 62.289 61.300 -0.161 0.000 1.402 21 I CB -0.228 37.644 38.000 -0.213 0.000 1.069 21 I HN 0.236 nan 8.210 nan 0.000 0.424 22 Q N 0.447 120.151 119.800 -0.160 0.000 2.364 22 Q HA -0.182 4.157 4.340 -0.001 0.000 0.209 22 Q C 1.500 177.479 176.000 -0.034 0.000 0.977 22 Q CA 1.174 56.931 55.803 -0.077 0.000 0.885 22 Q CB -0.335 28.449 28.738 0.077 0.000 0.941 22 Q HN 0.609 nan 8.270 nan 0.000 0.464 23 E N -0.217 119.961 120.200 -0.037 0.000 2.474 23 E HA 0.105 4.455 4.350 -0.001 0.000 0.195 23 E C -0.521 176.048 176.600 -0.052 0.000 1.039 23 E CA -0.076 56.303 56.400 -0.035 0.000 0.881 23 E CB 0.940 30.623 29.700 -0.029 0.000 0.970 23 E HN -0.067 nan 8.360 nan 0.000 0.486 24 V N 2.351 122.225 119.914 -0.067 0.000 2.409 24 V HA 0.152 4.272 4.120 -0.001 0.000 0.290 24 V C -0.300 175.753 176.094 -0.068 0.000 1.017 24 V CA -0.820 61.437 62.300 -0.072 0.000 0.841 24 V CB 1.535 33.304 31.823 -0.091 0.000 1.003 24 V HN 0.070 nan 8.190 nan 0.000 0.426 25 E N 2.770 122.938 120.200 -0.054 0.000 2.343 25 E HA 0.564 4.913 4.350 -0.001 0.000 0.269 25 E C 1.152 177.723 176.600 -0.049 0.000 1.047 25 E CA 0.348 56.719 56.400 -0.048 0.000 0.874 25 E CB 1.252 30.931 29.700 -0.036 0.000 1.033 25 E HN 0.982 nan 8.360 nan 0.000 0.409 26 G N 1.467 110.238 108.800 -0.048 0.000 2.232 26 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.226 26 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.226 26 G C -0.338 174.527 174.900 -0.058 0.000 0.996 26 G CA -0.459 44.613 45.100 -0.047 0.000 0.626 26 G HN 0.297 nan 8.290 nan 0.000 0.509 27 L N 1.187 122.368 121.223 -0.071 0.000 2.356 27 L HA 0.727 5.067 4.340 -0.001 0.000 0.277 27 L C -0.303 176.507 176.870 -0.100 0.000 0.996 27 L CA -0.887 53.901 54.840 -0.086 0.000 0.822 27 L CB 1.910 43.911 42.059 -0.096 0.000 1.256 27 L HN 0.254 nan 8.230 nan 0.000 0.413 28 E N 2.783 122.924 120.200 -0.098 0.000 2.216 28 E HA 0.372 4.722 4.350 -0.001 0.000 0.260 28 E C -1.354 175.181 176.600 -0.108 0.000 0.880 28 E CA -0.610 55.728 56.400 -0.103 0.000 0.765 28 E CB 2.004 31.662 29.700 -0.070 0.000 1.174 28 E HN 0.291 nan 8.360 nan 0.000 0.417 29 V N 5.520 125.349 119.914 -0.141 0.000 2.415 29 V HA -0.005 4.115 4.120 -0.001 0.000 0.267 29 V C 1.329 177.418 176.094 -0.008 0.000 1.042 29 V CA 0.120 62.377 62.300 -0.071 0.000 1.000 29 V CB 0.595 32.400 31.823 -0.030 0.000 1.015 29 V HN 0.645 nan 8.190 nan 0.000 0.478 30 V N 2.137 122.036 119.914 -0.025 0.000 3.431 30 V HA 0.651 4.771 4.120 -0.001 0.000 0.253 30 V C 0.756 176.858 176.094 0.013 0.000 1.184 30 V CA 0.777 63.071 62.300 -0.010 0.000 1.104 30 V CB 0.100 31.917 31.823 -0.010 0.000 0.799 30 V HN 0.808 nan 8.190 nan 0.000 0.462 31 A N -0.471 122.369 122.820 0.033 0.000 2.515 31 A HA 0.844 5.164 4.320 -0.001 0.000 0.298 31 A C -1.200 176.454 177.584 0.118 0.000 1.059 31 A CA -0.489 51.634 52.037 0.144 0.000 0.698 31 A CB 2.409 21.679 19.000 0.450 0.000 1.289 31 A HN 0.321 nan 8.150 nan 0.000 0.404 32 V N 1.658 121.633 119.914 0.102 0.000 2.709 32 V HA 0.566 4.686 4.120 -0.001 0.000 0.308 32 V C -0.735 175.500 176.094 0.234 0.000 1.062 32 V CA -0.625 61.717 62.300 0.071 0.000 0.901 32 V CB 2.192 33.844 31.823 -0.285 0.000 1.003 32 V HN 1.000 nan 8.190 nan 0.000 0.425 33 N N 3.150 122.035 118.700 0.310 0.000 2.238 33 N HA 0.633 5.373 4.740 -0.001 0.000 0.302 33 N C -1.225 174.434 175.510 0.248 0.000 1.072 33 N CA -0.385 52.856 53.050 0.319 0.000 0.792 33 N CB 2.242 40.961 38.487 0.387 0.000 1.425 33 N HN 0.829 nan 8.380 nan 0.000 0.478 34 D N 1.330 121.849 120.400 0.199 0.000 3.182 34 D HA 0.259 4.898 4.640 -0.001 0.000 0.352 34 D C -0.770 175.603 176.300 0.123 0.000 1.421 34 D CA -0.253 53.854 54.000 0.178 0.000 0.912 34 D CB 0.508 41.428 40.800 0.201 0.000 1.461 34 D HN 0.444 nan 8.370 nan 0.000 0.548 35 L N 0.822 122.104 121.223 0.098 0.000 3.014 35 L HA 0.283 4.623 4.340 -0.001 0.000 0.263 35 L C 0.848 177.749 176.870 0.053 0.000 1.207 35 L CA 0.023 54.898 54.840 0.058 0.000 1.017 35 L CB 1.082 43.159 42.059 0.030 0.000 1.360 35 L HN 0.166 nan 8.230 nan 0.000 0.560 36 T N -1.170 113.424 114.554 0.065 0.000 2.718 36 T HA 0.338 4.687 4.350 -0.001 0.000 0.267 36 T C -1.302 173.423 174.700 0.043 0.000 0.957 36 T CA -0.562 61.569 62.100 0.052 0.000 1.025 36 T CB 1.558 70.463 68.868 0.061 0.000 1.355 36 T HN 0.267 nan 8.240 nan 0.000 0.572 37 D N -0.051 120.368 120.400 0.031 0.000 2.487 37 D HA 0.307 4.946 4.640 -0.001 0.000 0.262 37 D C 0.225 176.538 176.300 0.021 0.000 1.130 37 D CA -0.404 53.609 54.000 0.022 0.000 1.038 37 D CB 0.542 41.350 40.800 0.013 0.000 1.142 37 D HN 0.378 nan 8.370 nan 0.000 0.575 38 D N -0.529 119.884 120.400 0.022 0.000 2.149 38 D HA -0.128 4.511 4.640 -0.001 0.000 0.201 38 D C 1.289 177.584 176.300 -0.008 0.000 0.972 38 D CA 0.992 55.014 54.000 0.036 0.000 0.835 38 D CB -0.215 40.628 40.800 0.072 0.000 0.966 38 D HN 0.571 nan 8.370 nan 0.000 0.476 39 D N -0.105 120.298 120.400 0.005 0.000 2.123 39 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 39 D C 1.994 178.303 176.300 0.015 0.000 0.992 39 D CA 1.008 55.013 54.000 0.007 0.000 0.833 39 D CB 0.038 40.841 40.800 0.005 0.000 0.954 39 D HN 0.022 nan 8.370 nan 0.000 0.455 40 M N -0.451 119.157 119.600 0.012 0.000 2.123 40 M HA 0.050 4.530 4.480 -0.001 0.000 0.263 40 M C 1.845 178.172 176.300 0.045 0.000 1.069 40 M CA 1.297 56.621 55.300 0.039 0.000 1.133 40 M CB -0.301 32.318 32.600 0.032 0.000 1.356 40 M HN 0.107 nan 8.290 nan 0.000 0.415 41 L N 0.085 121.308 121.223 -0.001 0.000 2.043 41 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 41 L C 2.626 179.353 176.870 -0.239 0.000 1.075 41 L CA 1.446 56.269 54.840 -0.029 0.000 0.752 41 L CB -1.382 40.578 42.059 -0.165 0.000 0.891 41 L HN 0.492 nan 8.230 nan 0.000 0.432 42 A N -0.695 121.892 122.820 -0.388 0.000 1.873 42 A HA -0.286 4.034 4.320 -0.001 0.000 0.215 42 A C 2.113 179.595 177.584 -0.169 0.000 1.186 42 A CA 1.877 53.648 52.037 -0.444 0.000 0.616 42 A CB -0.867 17.952 19.000 -0.301 0.000 0.823 42 A HN 0.522 nan 8.150 nan 0.000 0.442 43 H N -0.257 118.756 119.070 -0.095 0.000 2.352 43 H HA -0.004 4.552 4.556 -0.001 0.000 0.299 43 H C 1.673 177.023 175.328 0.036 0.000 1.097 43 H CA 1.981 58.049 56.048 0.033 0.000 1.311 43 H CB -0.161 29.648 29.762 0.079 0.000 1.377 43 H HN 0.376 nan 8.280 nan 0.000 0.504 44 L N -0.524 120.720 121.223 0.035 0.000 2.240 44 L HA -0.048 4.292 4.340 -0.001 0.000 0.211 44 L C 2.228 178.992 176.870 -0.175 0.000 1.106 44 L CA 0.395 55.218 54.840 -0.029 0.000 0.793 44 L CB -0.169 41.893 42.059 0.004 0.000 0.927 44 L HN 0.312 nan 8.230 nan 0.000 0.446 45 L N 0.077 121.156 121.223 -0.239 0.000 2.056 45 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 45 L C 2.410 179.097 176.870 -0.305 0.000 1.078 45 L CA 1.821 56.447 54.840 -0.356 0.000 0.749 45 L CB -0.397 41.407 42.059 -0.425 0.000 0.901 45 L HN 0.019 nan 8.230 nan 0.000 0.433 46 K N -1.447 118.761 120.400 -0.319 0.000 2.057 46 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 46 K C -0.389 175.833 176.600 -0.631 0.000 1.049 46 K CA 1.275 57.285 56.287 -0.462 0.000 0.931 46 K CB -0.116 31.936 32.500 -0.745 0.000 0.714 46 K HN 0.238 nan 8.250 nan 0.000 0.440 47 Y N -0.281 119.906 120.300 -0.187 0.000 2.409 47 Y HA 0.359 4.909 4.550 -0.000 0.000 0.343 47 Y C -0.696 175.136 175.900 -0.114 0.000 0.973 47 Y CA -1.631 56.370 58.100 -0.164 0.000 1.064 47 Y CB 1.774 40.067 38.460 -0.279 0.000 1.207 47 Y HN -0.143 nan 8.280 nan 0.000 0.452 48 D N 1.000 121.456 120.400 0.093 0.000 2.764 48 D HA 0.157 4.796 4.640 -0.001 0.000 0.227 48 D C 0.195 176.520 176.300 0.042 0.000 1.347 48 D CA -0.139 53.882 54.000 0.035 0.000 0.953 48 D CB 2.081 42.880 40.800 -0.001 0.000 1.476 48 D HN 0.607 nan 8.370 nan 0.000 0.585 49 T N 2.751 117.324 114.554 0.033 0.000 2.635 49 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 49 T C 1.802 176.508 174.700 0.010 0.000 1.040 49 T CA 1.247 63.363 62.100 0.026 0.000 1.156 49 T CB 0.108 68.991 68.868 0.026 0.000 0.863 49 T HN 0.450 nan 8.240 nan 0.000 0.430 50 M N 0.301 119.898 119.600 -0.006 0.000 2.545 50 M HA 0.199 4.679 4.480 -0.001 0.000 0.264 50 M C 1.931 178.223 176.300 -0.014 0.000 1.155 50 M CA 0.907 56.194 55.300 -0.020 0.000 1.162 50 M CB -0.597 31.975 32.600 -0.046 0.000 1.330 50 M HN 0.142 nan 8.290 nan 0.000 0.479 51 Q N 0.514 120.310 119.800 -0.007 0.000 2.392 51 Q HA 0.333 4.673 4.340 -0.001 0.000 0.203 51 Q C 0.778 176.787 176.000 0.015 0.000 0.917 51 Q CA 0.552 56.354 55.803 -0.001 0.000 0.939 51 Q CB 0.547 29.284 28.738 -0.002 0.000 1.063 51 Q HN 0.580 nan 8.270 nan 0.000 0.516 52 G N 1.751 110.564 108.800 0.022 0.000 2.756 52 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.678 52 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.678 52 G C -0.918 174.012 174.900 0.050 0.000 1.349 52 G CA -0.815 44.306 45.100 0.035 0.000 0.847 52 G HN 0.251 nan 8.290 nan 0.000 0.548 53 R N -0.697 119.835 120.500 0.053 0.000 2.522 53 R HA 0.278 4.618 4.340 -0.001 0.000 0.284 53 R C 0.671 177.001 176.300 0.050 0.000 1.032 53 R CA -0.234 55.887 56.100 0.034 0.000 1.049 53 R CB 0.170 30.487 30.300 0.028 0.000 0.956 53 R HN 0.516 nan 8.270 nan 0.000 0.422 54 F N 2.955 122.828 119.950 -0.129 0.000 2.602 54 F HA -0.102 4.424 4.527 -0.001 0.000 0.385 54 F C 1.611 177.369 175.800 -0.070 0.000 1.063 54 F CA 0.382 58.329 58.000 -0.089 0.000 1.233 54 F CB 0.604 39.543 39.000 -0.101 0.000 1.067 54 F HN 0.687 nan 8.300 nan 0.000 0.564 55 T N 2.450 116.677 114.554 -0.546 0.000 2.821 55 T HA 0.083 4.433 4.350 -0.001 0.000 0.267 55 T C 1.326 175.605 174.700 -0.702 0.000 1.046 55 T CA 0.597 62.396 62.100 -0.502 0.000 1.139 55 T CB -1.066 67.604 68.868 -0.330 0.000 0.871 55 T HN 0.688 nan 8.240 nan 0.000 0.454 56 G N 0.871 108.799 108.800 -1.453 0.000 2.712 56 G HA2 0.368 4.328 3.960 -0.001 0.000 0.258 56 G HA3 0.368 4.328 3.960 -0.001 0.000 0.258 56 G C -0.444 174.290 174.900 -0.277 0.000 1.241 56 G CA -0.564 44.044 45.100 -0.821 0.000 0.923 56 G HN 0.325 nan 8.290 nan 0.000 0.548 57 E N -1.097 119.075 120.200 -0.046 0.000 2.216 57 E HA 0.461 4.811 4.350 -0.001 0.000 0.279 57 E C -0.780 175.912 176.600 0.153 0.000 0.997 57 E CA -0.350 56.074 56.400 0.040 0.000 0.817 57 E CB 1.963 31.677 29.700 0.022 0.000 1.096 57 E HN 0.084 nan 8.360 nan 0.000 0.393 58 V N 2.912 122.903 119.914 0.129 0.000 2.577 58 V HA 0.306 4.426 4.120 -0.001 0.000 0.303 58 V C -0.309 175.841 176.094 0.092 0.000 1.042 58 V CA -0.722 61.663 62.300 0.141 0.000 0.872 58 V CB 1.977 33.853 31.823 0.089 0.000 0.998 58 V HN 0.597 nan 8.190 nan 0.000 0.423 59 E N 3.469 123.741 120.200 0.119 0.000 2.241 59 E HA 0.530 4.880 4.350 -0.001 0.000 0.263 59 E C -1.262 175.412 176.600 0.122 0.000 0.882 59 E CA -0.614 55.844 56.400 0.096 0.000 0.769 59 E CB 2.214 31.962 29.700 0.080 0.000 1.185 59 E HN 0.483 nan 8.360 nan 0.000 0.415 60 V N 5.072 125.043 119.914 0.095 0.000 2.540 60 V HA 0.086 4.206 4.120 -0.001 0.000 0.297 60 V C 0.659 176.795 176.094 0.070 0.000 1.024 60 V CA 0.193 62.554 62.300 0.101 0.000 1.105 60 V CB 0.225 32.087 31.823 0.064 0.000 0.938 60 V HN 0.515 nan 8.190 nan 0.000 0.482 61 V N 1.777 121.726 119.914 0.059 0.000 3.145 61 V HA 0.587 4.707 4.120 -0.001 0.000 0.311 61 V C 0.927 177.019 176.094 -0.004 0.000 1.238 61 V CA -0.295 62.017 62.300 0.021 0.000 1.066 61 V CB 1.651 33.479 31.823 0.008 0.000 1.144 61 V HN 0.572 nan 8.190 nan 0.000 0.465 62 D N 1.097 121.488 120.400 -0.016 0.000 2.097 62 D HA -0.028 4.612 4.640 -0.001 0.000 0.195 62 D C 1.885 178.149 176.300 -0.060 0.000 0.989 62 D CA 2.377 56.360 54.000 -0.027 0.000 0.827 62 D CB -0.477 40.311 40.800 -0.020 0.000 0.966 62 D HN 0.871 nan 8.370 nan 0.000 0.456 63 G N -1.877 106.872 108.800 -0.084 0.000 2.572 63 G HA2 0.357 4.317 3.960 -0.001 0.000 0.216 63 G HA3 0.357 4.317 3.960 -0.001 0.000 0.216 63 G C 0.846 175.605 174.900 -0.235 0.000 1.133 63 G CA 0.757 45.767 45.100 -0.151 0.000 0.791 63 G HN 0.649 nan 8.290 nan 0.000 0.538 64 G N -0.556 108.141 108.800 -0.173 0.000 2.419 64 G HA2 0.398 4.357 3.960 -0.001 0.000 0.061 64 G HA3 0.398 4.357 3.960 -0.001 0.000 0.061 64 G C -0.927 173.965 174.900 -0.012 0.000 0.907 64 G CA -0.151 44.830 45.100 -0.199 0.000 1.174 64 G HN 0.750 nan 8.290 nan 0.000 0.468 65 F N -0.622 119.253 119.950 -0.125 0.000 2.631 65 F HA 0.924 5.451 4.527 -0.000 0.000 0.308 65 F C -0.616 175.158 175.800 -0.045 0.000 1.097 65 F CA -1.410 56.539 58.000 -0.085 0.000 0.952 65 F CB 1.796 40.730 39.000 -0.110 0.000 1.307 65 F HN 0.456 nan 8.300 nan 0.000 0.450 66 R N 1.197 121.801 120.500 0.173 0.000 2.387 66 R HA 0.788 5.128 4.340 -0.001 0.000 0.314 66 R C -1.827 174.602 176.300 0.214 0.000 0.958 66 R CA -0.772 55.399 56.100 0.118 0.000 0.846 66 R CB 1.967 32.316 30.300 0.081 0.000 1.147 66 R HN 0.708 nan 8.270 nan 0.000 0.447 67 V N 5.139 125.199 119.914 0.244 0.000 2.350 67 V HA 0.202 4.321 4.120 -0.001 0.000 0.285 67 V C -0.062 176.186 176.094 0.256 0.000 1.014 67 V CA -0.816 61.690 62.300 0.343 0.000 0.831 67 V CB 1.208 33.352 31.823 0.534 0.000 1.000 67 V HN 1.034 nan 8.190 nan 0.000 0.433 68 N N 4.041 122.858 118.700 0.194 0.000 2.721 68 N HA -0.246 4.494 4.740 -0.001 0.000 0.249 68 N C 1.158 176.716 175.510 0.080 0.000 1.072 68 N CA 0.717 53.832 53.050 0.109 0.000 0.710 68 N CB -0.812 37.731 38.487 0.093 0.000 0.993 68 N HN 1.341 nan 8.380 nan 0.000 0.547 69 G N -0.567 108.281 108.800 0.079 0.000 2.225 69 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.254 69 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.254 69 G C -0.052 174.877 174.900 0.048 0.000 0.988 69 G CA 0.716 45.847 45.100 0.053 0.000 0.625 69 G HN 0.624 nan 8.290 nan 0.000 0.527 70 K N 0.928 121.367 120.400 0.064 0.000 2.183 70 K HA 0.648 4.968 4.320 -0.001 0.000 0.274 70 K C -0.280 176.339 176.600 0.031 0.000 1.009 70 K CA -0.788 55.526 56.287 0.044 0.000 0.888 70 K CB 2.293 34.818 32.500 0.042 0.000 1.078 70 K HN 0.266 nan 8.250 nan 0.000 0.459 71 E N 2.786 122.979 120.200 -0.011 0.000 2.338 71 E HA 0.118 4.468 4.350 -0.001 0.000 0.272 71 E C -1.091 175.436 176.600 -0.122 0.000 1.029 71 E CA -0.635 55.724 56.400 -0.069 0.000 0.872 71 E CB 1.150 30.811 29.700 -0.066 0.000 1.015 71 E HN 0.383 nan 8.360 nan 0.000 0.417 72 V N 5.798 125.541 119.914 -0.286 0.000 2.448 72 V HA 0.244 4.364 4.120 -0.001 0.000 0.295 72 V C -0.104 175.671 176.094 -0.531 0.000 1.025 72 V CA -0.926 61.125 62.300 -0.415 0.000 0.859 72 V CB 1.618 33.032 31.823 -0.683 0.000 0.988 72 V HN 0.594 nan 8.190 nan 0.000 0.431 73 K N 2.990 123.186 120.400 -0.339 0.000 2.174 73 K HA 0.545 4.864 4.320 -0.001 0.000 0.275 73 K C 0.131 176.382 176.600 -0.582 0.000 1.015 73 K CA -0.075 55.965 56.287 -0.411 0.000 0.933 73 K CB 1.719 34.092 32.500 -0.212 0.000 1.025 73 K HN 0.815 nan 8.250 nan 0.000 0.463 74 S N 1.944 117.184 115.700 -0.767 0.000 2.542 74 S HA 0.780 5.250 4.470 -0.001 0.000 0.293 74 S C -0.859 173.243 174.600 -0.830 0.000 1.089 74 S CA -0.788 57.056 58.200 -0.594 0.000 0.961 74 S CB 0.675 63.724 63.200 -0.253 0.000 1.062 74 S HN 0.356 nan 8.310 nan 0.000 0.483 75 F N 0.695 120.654 119.950 0.015 0.000 2.593 75 F HA 0.682 5.209 4.527 -0.001 0.000 0.320 75 F C 0.886 176.695 175.800 0.015 0.000 1.060 75 F CA -0.998 57.002 58.000 0.001 0.000 0.940 75 F CB 2.432 41.411 39.000 -0.035 0.000 1.268 75 F HN 0.607 nan 8.300 nan 0.000 0.475 76 S N 0.920 116.728 115.700 0.180 0.000 2.384 76 S HA 0.234 4.704 4.470 -0.001 0.000 0.227 76 S C -0.888 173.760 174.600 0.080 0.000 1.257 76 S CA -0.208 58.056 58.200 0.106 0.000 1.249 76 S CB -0.630 62.608 63.200 0.063 0.000 1.018 76 S HN 0.534 nan 8.310 nan 0.000 0.478 77 E N 1.783 122.032 120.200 0.083 0.000 2.141 77 E HA 0.480 4.829 4.350 -0.001 0.000 0.259 77 E C -2.169 174.445 176.600 0.023 0.000 0.883 77 E CA -2.265 54.148 56.400 0.021 0.000 0.744 77 E CB 1.407 31.082 29.700 -0.043 0.000 1.150 77 E HN 0.123 nan 8.360 nan 0.000 0.420 78 P HA -0.034 nan 4.420 nan 0.000 0.219 78 P C -0.365 176.974 177.300 0.065 0.000 1.150 78 P CA 0.728 63.840 63.100 0.021 0.000 0.814 78 P CB 0.241 31.921 31.700 -0.032 0.000 0.787 79 D N -0.505 119.908 120.400 0.022 0.000 2.365 79 D HA 0.272 4.911 4.640 -0.001 0.000 0.237 79 D C 1.086 177.362 176.300 -0.040 0.000 1.190 79 D CA -0.351 53.669 54.000 0.034 0.000 0.867 79 D CB 0.598 41.392 40.800 -0.010 0.000 1.050 79 D HN -0.081 nan 8.370 nan 0.000 0.491 80 A N 3.050 125.847 122.820 -0.038 0.000 2.067 80 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 80 A C 2.083 179.459 177.584 -0.347 0.000 1.158 80 A CA 1.460 53.311 52.037 -0.311 0.000 0.661 80 A CB -0.508 17.991 19.000 -0.835 0.000 0.801 80 A HN 0.607 nan 8.150 nan 0.000 0.452 81 S N -0.289 115.283 115.700 -0.213 0.000 2.447 81 S HA -0.058 4.412 4.470 -0.001 0.000 0.233 81 S C 1.481 175.957 174.600 -0.206 0.000 1.006 81 S CA 1.013 59.108 58.200 -0.175 0.000 0.957 81 S CB -0.201 62.947 63.200 -0.087 0.000 0.773 81 S HN 0.510 nan 8.310 nan 0.000 0.507 82 K N 0.759 121.026 120.400 -0.222 0.000 2.487 82 K HA 0.293 4.613 4.320 -0.001 0.000 0.192 82 K C 0.123 176.495 176.600 -0.381 0.000 1.027 82 K CA -0.024 56.123 56.287 -0.234 0.000 1.054 82 K CB -0.195 32.206 32.500 -0.165 0.000 0.824 82 K HN 0.461 nan 8.250 nan 0.000 0.510 83 L N 2.652 123.523 121.223 -0.587 0.000 2.395 83 L HA 0.137 4.476 4.340 -0.001 0.000 0.269 83 L C -1.696 174.613 176.870 -0.935 0.000 1.133 83 L CA -1.685 52.544 54.840 -1.020 0.000 0.812 83 L CB 0.548 41.600 42.059 -1.678 0.000 1.125 83 L HN -0.139 nan 8.230 nan 0.000 0.452 84 P HA 0.019 nan 4.420 nan 0.000 0.220 84 P C 0.436 177.699 177.300 -0.062 0.000 1.793 84 P CA 0.034 62.878 63.100 -0.426 0.000 0.917 84 P CB -0.238 31.224 31.700 -0.398 0.000 1.755 85 W N 1.318 122.537 121.300 -0.134 0.000 2.388 85 W HA -0.131 4.529 4.660 -0.001 0.000 0.294 85 W C 2.377 178.868 176.519 -0.046 0.000 1.212 85 W CA 0.369 57.670 57.345 -0.073 0.000 1.271 85 W CB -0.202 29.235 29.460 -0.039 0.000 1.126 85 W HN 0.136 nan 8.180 nan 0.000 0.535 86 K N 0.666 121.176 120.400 0.183 0.000 2.025 86 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 86 K C 1.487 178.133 176.600 0.078 0.000 1.049 86 K CA 2.002 58.351 56.287 0.103 0.000 0.933 86 K CB -0.675 31.861 32.500 0.061 0.000 0.714 86 K HN -0.131 nan 8.250 nan 0.000 0.438 87 D N 1.084 121.520 120.400 0.060 0.000 2.172 87 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 87 D C 1.670 178.016 176.300 0.077 0.000 0.999 87 D CA 1.289 55.322 54.000 0.054 0.000 0.856 87 D CB 0.035 40.858 40.800 0.039 0.000 0.934 87 D HN 0.342 nan 8.370 nan 0.000 0.453 88 L N -0.305 120.989 121.223 0.118 0.000 2.628 88 L HA 0.127 4.466 4.340 -0.001 0.000 0.229 88 L C -0.130 176.781 176.870 0.069 0.000 1.137 88 L CA -0.234 54.677 54.840 0.118 0.000 0.909 88 L CB -0.245 41.934 42.059 0.199 0.000 1.137 88 L HN -0.127 nan 8.230 nan 0.000 0.470 89 N N 1.014 119.750 118.700 0.060 0.000 2.714 89 N HA -0.180 4.560 4.740 -0.001 0.000 0.252 89 N C -0.327 175.174 175.510 -0.015 0.000 1.014 89 N CA 0.436 53.501 53.050 0.025 0.000 0.735 89 N CB -0.816 37.677 38.487 0.011 0.000 0.924 89 N HN 0.128 nan 8.380 nan 0.000 0.540 90 I N 0.440 120.990 120.570 -0.033 0.000 2.581 90 I HA -0.039 4.131 4.170 -0.001 0.000 0.285 90 I C 1.477 177.518 176.117 -0.127 0.000 1.129 90 I CA 0.317 61.525 61.300 -0.154 0.000 1.397 90 I CB 0.475 38.252 38.000 -0.372 0.000 1.399 90 I HN 0.252 nan 8.210 nan 0.000 0.537 91 D N 5.417 125.745 120.400 -0.121 0.000 2.103 91 D HA -0.001 4.639 4.640 -0.001 0.000 0.199 91 D C 0.399 176.632 176.300 -0.112 0.000 0.978 91 D CA 1.425 55.369 54.000 -0.093 0.000 0.829 91 D CB 0.607 41.361 40.800 -0.076 0.000 0.981 91 D HN 0.275 nan 8.370 nan 0.000 0.464 92 V N 1.218 121.037 119.914 -0.158 0.000 2.733 92 V HA 0.245 4.364 4.120 -0.001 0.000 0.306 92 V C -0.141 175.794 176.094 -0.265 0.000 1.084 92 V CA -0.900 61.301 62.300 -0.166 0.000 0.905 92 V CB 2.783 34.541 31.823 -0.108 0.000 1.010 92 V HN -0.253 nan 8.190 nan 0.000 0.424 93 V N 5.196 124.926 119.914 -0.305 0.000 2.465 93 V HA 0.384 4.503 4.120 -0.001 0.000 0.279 93 V C 0.031 175.973 176.094 -0.254 0.000 1.045 93 V CA -0.434 61.619 62.300 -0.411 0.000 0.938 93 V CB 1.622 33.059 31.823 -0.643 0.000 0.986 93 V HN 0.642 nan 8.190 nan 0.000 0.467 94 L N 4.239 125.350 121.223 -0.186 0.000 2.259 94 L HA 0.396 4.736 4.340 -0.001 0.000 0.288 94 L C 0.162 177.010 176.870 -0.036 0.000 1.051 94 L CA -0.364 54.434 54.840 -0.070 0.000 0.824 94 L CB 1.186 43.238 42.059 -0.013 0.000 1.206 94 L HN 0.681 nan 8.230 nan 0.000 0.429 95 E N 3.066 123.262 120.200 -0.008 0.000 2.001 95 E HA 0.161 4.511 4.350 -0.001 0.000 0.279 95 E C -0.441 176.255 176.600 0.160 0.000 1.045 95 E CA -0.306 56.130 56.400 0.060 0.000 0.833 95 E CB 0.535 30.283 29.700 0.081 0.000 1.077 95 E HN 0.523 nan 8.360 nan 0.000 0.397 96 C N 3.284 122.699 119.300 0.193 0.000 2.976 96 C HA 0.144 4.604 4.460 -0.001 0.000 0.274 96 C C 1.731 176.866 174.990 0.241 0.000 1.487 96 C CA 0.303 59.444 59.018 0.205 0.000 1.789 96 C CB -1.159 26.694 27.740 0.187 0.000 2.771 96 C HN 0.838 nan 8.230 nan 0.000 0.551 97 T N -2.331 112.413 114.554 0.317 0.000 2.985 97 T HA 0.226 4.575 4.350 -0.001 0.000 0.266 97 T C 1.829 176.762 174.700 0.389 0.000 1.076 97 T CA 1.608 63.953 62.100 0.408 0.000 1.135 97 T CB -0.171 69.029 68.868 0.554 0.000 0.890 97 T HN 1.007 nan 8.240 nan 0.000 0.480 98 G N 0.340 109.284 108.800 0.240 0.000 2.176 98 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.253 98 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.253 98 G C 0.428 175.226 174.900 -0.171 0.000 0.979 98 G CA 0.275 45.379 45.100 0.006 0.000 0.641 98 G HN 0.551 nan 8.290 nan 0.000 0.530 99 F N -1.186 118.847 119.950 0.138 0.000 2.746 99 F HA 0.445 4.972 4.527 -0.001 0.000 0.313 99 F C 1.133 176.852 175.800 -0.135 0.000 1.095 99 F CA -0.177 57.824 58.000 0.002 0.000 1.224 99 F CB 0.616 39.603 39.000 -0.022 0.000 1.060 99 F HN 0.185 nan 8.300 nan 0.000 0.584 100 Y N -0.101 120.341 120.300 0.236 0.000 2.722 100 Y HA 0.160 4.710 4.550 -0.001 0.000 0.314 100 Y C 1.060 177.043 175.900 0.138 0.000 1.008 100 Y CA -0.670 57.541 58.100 0.185 0.000 1.294 100 Y CB -0.095 38.504 38.460 0.232 0.000 1.231 100 Y HN -0.118 nan 8.280 nan 0.000 0.558 101 T N -2.627 112.033 114.554 0.176 0.000 3.843 101 T HA 0.269 4.618 4.350 -0.001 0.000 0.227 101 T C -0.494 174.269 174.700 0.105 0.000 1.043 101 T CA -0.183 61.994 62.100 0.128 0.000 1.012 101 T CB -0.428 68.479 68.868 0.064 0.000 1.279 101 T HN 0.332 nan 8.240 nan 0.000 0.730 102 D N -0.360 120.122 120.400 0.137 0.000 2.836 102 D HA 0.228 4.867 4.640 -0.001 0.000 0.215 102 D C 0.703 177.078 176.300 0.125 0.000 1.255 102 D CA -0.783 53.281 54.000 0.106 0.000 0.822 102 D CB 1.715 42.564 40.800 0.082 0.000 1.656 102 D HN 0.048 nan 8.370 nan 0.000 0.511 103 K N 1.923 122.382 120.400 0.099 0.000 2.063 103 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 103 K C 0.746 177.410 176.600 0.106 0.000 1.048 103 K CA 1.763 58.110 56.287 0.100 0.000 0.928 103 K CB 0.083 32.629 32.500 0.076 0.000 0.713 103 K HN 0.400 nan 8.250 nan 0.000 0.442 104 D N 0.304 120.759 120.400 0.092 0.000 2.123 104 D HA -0.077 4.562 4.640 -0.001 0.000 0.200 104 D C 1.745 178.111 176.300 0.109 0.000 0.976 104 D CA 1.017 55.067 54.000 0.084 0.000 0.831 104 D CB 0.061 40.898 40.800 0.061 0.000 0.974 104 D HN 0.219 nan 8.370 nan 0.000 0.469 105 K N 0.617 121.096 120.400 0.131 0.000 2.009 105 K HA -0.086 4.233 4.320 -0.001 0.000 0.210 105 K C 2.096 178.894 176.600 0.330 0.000 1.049 105 K CA 1.252 57.659 56.287 0.201 0.000 0.929 105 K CB -0.148 32.441 32.500 0.150 0.000 0.714 105 K HN -0.000 nan 8.250 nan 0.000 0.440 106 A N 1.137 124.146 122.820 0.315 0.000 2.024 106 A HA -0.271 4.049 4.320 -0.001 0.000 0.220 106 A C 2.033 179.741 177.584 0.207 0.000 1.164 106 A CA 1.801 54.020 52.037 0.303 0.000 0.643 106 A CB -0.554 18.605 19.000 0.265 0.000 0.806 106 A HN 0.350 nan 8.150 nan 0.000 0.451 107 Q N 0.065 119.959 119.800 0.156 0.000 2.248 107 Q HA -0.133 4.206 4.340 -0.001 0.000 0.208 107 Q C 1.899 177.949 176.000 0.082 0.000 0.984 107 Q CA 1.944 57.816 55.803 0.113 0.000 0.875 107 Q CB -0.668 28.124 28.738 0.089 0.000 0.910 107 Q HN 0.613 nan 8.270 nan 0.000 0.433 108 A N 0.151 123.001 122.820 0.050 0.000 1.927 108 A HA -0.292 4.028 4.320 -0.001 0.000 0.220 108 A C 1.821 179.347 177.584 -0.096 0.000 1.185 108 A CA 1.902 53.915 52.037 -0.040 0.000 0.639 108 A CB -1.091 17.885 19.000 -0.039 0.000 0.820 108 A HN 0.643 nan 8.150 nan 0.000 0.451 109 H N -0.414 118.687 119.070 0.051 0.000 2.352 109 H HA -0.120 4.436 4.556 -0.001 0.000 0.299 109 H C 2.147 177.591 175.328 0.193 0.000 1.097 109 H CA 1.710 57.860 56.048 0.171 0.000 1.311 109 H CB -0.308 29.558 29.762 0.174 0.000 1.377 109 H HN 0.419 nan 8.280 nan 0.000 0.504 110 I N 1.160 121.862 120.570 0.220 0.000 2.202 110 I HA -0.173 3.997 4.170 -0.001 0.000 0.242 110 I C 2.254 178.435 176.117 0.106 0.000 1.091 110 I CA 0.813 62.201 61.300 0.145 0.000 1.368 110 I CB -1.255 36.805 38.000 0.099 0.000 1.058 110 I HN 0.190 nan 8.210 nan 0.000 0.410 111 E N 1.124 121.367 120.200 0.073 0.000 2.114 111 E HA -0.239 4.111 4.350 -0.001 0.000 0.199 111 E C 2.133 178.748 176.600 0.026 0.000 1.008 111 E CA 1.864 58.286 56.400 0.036 0.000 0.810 111 E CB -0.199 29.508 29.700 0.012 0.000 0.739 111 E HN 0.531 nan 8.360 nan 0.000 0.456 112 A N -0.710 122.128 122.820 0.031 0.000 2.206 112 A HA 0.212 4.532 4.320 -0.001 0.000 0.211 112 A C 1.692 179.326 177.584 0.084 0.000 1.158 112 A CA 1.078 53.104 52.037 -0.020 0.000 0.761 112 A CB 0.014 18.906 19.000 -0.181 0.000 0.801 112 A HN 0.397 nan 8.150 nan 0.000 0.473 113 G N -2.700 106.196 108.800 0.161 0.000 2.227 113 G HA2 0.218 4.178 3.960 -0.001 0.000 0.168 113 G HA3 0.218 4.178 3.960 -0.001 0.000 0.168 113 G C 0.340 175.345 174.900 0.175 0.000 1.006 113 G CA -0.000 45.194 45.100 0.156 0.000 0.684 113 G HN 1.374 nan 8.290 nan 0.000 0.489 114 A N 0.373 123.328 122.820 0.225 0.000 2.371 114 A HA 0.713 5.032 4.320 -0.001 0.000 0.257 114 A C 1.264 178.875 177.584 0.046 0.000 1.089 114 A CA 0.896 52.977 52.037 0.073 0.000 0.794 114 A CB 0.461 19.447 19.000 -0.023 0.000 1.029 114 A HN 0.306 nan 8.150 nan 0.000 0.488 115 K N 0.513 120.913 120.400 -0.001 0.000 2.062 115 K HA -0.025 4.295 4.320 -0.001 0.000 0.205 115 K C 0.127 176.731 176.600 0.006 0.000 1.051 115 K CA 1.241 57.531 56.287 0.004 0.000 0.941 115 K CB -0.040 32.454 32.500 -0.011 0.000 0.719 115 K HN 0.691 nan 8.250 nan 0.000 0.440 116 K N 0.080 120.470 120.400 -0.016 0.000 2.509 116 K HA 0.463 4.783 4.320 -0.001 0.000 0.266 116 K C -1.387 175.195 176.600 -0.029 0.000 0.987 116 K CA -0.840 55.443 56.287 -0.006 0.000 0.868 116 K CB 2.908 35.403 32.500 -0.009 0.000 1.421 116 K HN -0.290 nan 8.250 nan 0.000 0.444 117 V N 1.939 121.852 119.914 -0.001 0.000 2.638 117 V HA 0.355 4.475 4.120 -0.001 0.000 0.306 117 V C -1.386 174.712 176.094 0.007 0.000 1.052 117 V CA -0.908 61.379 62.300 -0.021 0.000 0.885 117 V CB 1.677 33.527 31.823 0.046 0.000 0.999 117 V HN 0.535 nan 8.190 nan 0.000 0.424 118 L N 6.517 127.731 121.223 -0.014 0.000 2.319 118 L HA 0.640 4.980 4.340 -0.001 0.000 0.281 118 L C -0.514 176.386 176.870 0.051 0.000 1.005 118 L CA 0.028 54.884 54.840 0.027 0.000 0.828 118 L CB 1.073 43.140 42.059 0.013 0.000 1.227 118 L HN 0.551 nan 8.230 nan 0.000 0.415 119 I N 4.047 124.673 120.570 0.094 0.000 2.325 119 I HA 0.181 4.351 4.170 -0.001 0.000 0.291 119 I C 1.004 177.223 176.117 0.170 0.000 1.019 119 I CA -0.261 61.118 61.300 0.132 0.000 1.302 119 I CB 1.537 39.624 38.000 0.146 0.000 1.401 119 I HN 0.807 nan 8.210 nan 0.000 0.485 120 S N 5.082 120.900 115.700 0.197 0.000 3.048 120 S HA 0.471 4.941 4.470 -0.001 0.000 0.254 120 S C 0.209 174.959 174.600 0.251 0.000 1.084 120 S CA -0.107 58.277 58.200 0.308 0.000 1.195 120 S CB -0.468 62.906 63.200 0.291 0.000 0.870 120 S HN 0.761 nan 8.310 nan 0.000 0.483 121 A N 0.602 123.537 122.820 0.192 0.000 2.511 121 A HA 0.762 5.082 4.320 -0.001 0.000 0.293 121 A C -3.337 174.304 177.584 0.095 0.000 1.098 121 A CA -1.642 50.445 52.037 0.083 0.000 0.643 121 A CB 0.033 19.056 19.000 0.038 0.000 1.302 121 A HN 0.299 nan 8.150 nan 0.000 0.446 122 P HA 0.478 nan 4.420 nan 0.000 0.271 122 P C -0.611 176.723 177.300 0.056 0.000 1.218 122 P CA 0.371 63.503 63.100 0.054 0.000 0.780 122 P CB 1.067 32.784 31.700 0.028 0.000 0.901 123 A N 1.508 124.365 122.820 0.062 0.000 2.475 123 A HA 0.689 5.009 4.320 -0.001 0.000 0.301 123 A C 0.001 177.618 177.584 0.054 0.000 1.059 123 A CA -0.423 51.653 52.037 0.066 0.000 0.710 123 A CB 0.806 19.860 19.000 0.090 0.000 1.288 123 A HN 0.532 nan 8.150 nan 0.000 0.408 124 T N -0.483 114.101 114.554 0.050 0.000 2.788 124 T HA 0.725 5.074 4.350 -0.001 0.000 0.280 124 T C 0.832 175.561 174.700 0.049 0.000 0.984 124 T CA 0.381 62.506 62.100 0.042 0.000 0.972 124 T CB 0.922 69.809 68.868 0.033 0.000 1.039 124 T HN 2.678 nan 8.240 nan 0.000 0.530 125 G N 0.420 109.244 108.800 0.041 0.000 2.728 125 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.294 125 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.294 125 G C -0.656 174.268 174.900 0.040 0.000 1.342 125 G CA -0.159 44.966 45.100 0.042 0.000 0.866 125 G HN 1.017 nan 8.290 nan 0.000 0.534 126 D N 0.565 120.989 120.400 0.040 0.000 2.631 126 D HA 0.478 5.118 4.640 -0.001 0.000 0.227 126 D C 0.453 176.778 176.300 0.041 0.000 1.146 126 D CA 0.108 54.130 54.000 0.036 0.000 1.009 126 D CB -0.744 40.075 40.800 0.032 0.000 1.057 126 D HN 0.887 nan 8.370 nan 0.000 0.509 127 L N -1.349 119.901 121.223 0.045 0.000 2.322 127 L HA 0.674 5.014 4.340 -0.001 0.000 0.252 127 L C -0.459 176.440 176.870 0.048 0.000 1.055 127 L CA -1.093 53.777 54.840 0.050 0.000 0.849 127 L CB 0.981 43.077 42.059 0.062 0.000 1.446 127 L HN -0.303 nan 8.230 nan 0.000 0.416 128 K N -0.204 120.228 120.400 0.052 0.000 2.118 128 K HA 0.655 4.974 4.320 -0.001 0.000 0.267 128 K C -0.854 175.782 176.600 0.060 0.000 0.991 128 K CA -0.620 55.696 56.287 0.050 0.000 0.916 128 K CB 1.477 34.006 32.500 0.049 0.000 1.041 128 K HN 0.690 nan 8.250 nan 0.000 0.455 129 T N 3.152 117.738 114.554 0.053 0.000 2.772 129 T HA 0.365 4.715 4.350 -0.001 0.000 0.288 129 T C -0.307 174.430 174.700 0.062 0.000 0.994 129 T CA -0.639 61.499 62.100 0.064 0.000 0.951 129 T CB 0.324 69.225 68.868 0.055 0.000 0.933 129 T HN 0.251 nan 8.240 nan 0.000 0.447 130 I N 4.064 124.684 120.570 0.082 0.000 2.362 130 I HA 0.392 4.561 4.170 -0.001 0.000 0.289 130 I C -0.147 176.028 176.117 0.097 0.000 0.994 130 I CA -1.065 60.285 61.300 0.084 0.000 1.158 130 I CB 1.516 39.583 38.000 0.112 0.000 1.315 130 I HN 0.296 nan 8.210 nan 0.000 0.451 131 V N 7.107 127.067 119.914 0.076 0.000 2.328 131 V HA 0.273 4.392 4.120 -0.001 0.000 0.278 131 V C 0.049 176.210 176.094 0.111 0.000 1.021 131 V CA -0.812 61.544 62.300 0.092 0.000 0.838 131 V CB 1.316 33.171 31.823 0.053 0.000 0.999 131 V HN 0.492 nan 8.190 nan 0.000 0.447 132 F N 5.985 125.930 119.950 -0.008 0.000 2.629 132 F HA 0.071 4.597 4.527 -0.001 0.000 0.377 132 F C 1.470 177.295 175.800 0.041 0.000 1.101 132 F CA 1.062 59.036 58.000 -0.043 0.000 1.301 132 F CB 0.156 39.048 39.000 -0.180 0.000 1.062 132 F HN 0.752 nan 8.300 nan 0.000 0.583 133 N N 2.283 120.780 118.700 -0.339 0.000 2.863 133 N HA -0.219 4.521 4.740 -0.001 0.000 0.245 133 N C 0.637 176.104 175.510 -0.071 0.000 1.001 133 N CA 1.514 54.495 53.050 -0.116 0.000 0.901 133 N CB -1.101 37.418 38.487 0.053 0.000 1.124 133 N HN 0.738 nan 8.380 nan 0.000 0.582 134 T N -0.822 113.687 114.554 -0.075 0.000 3.138 134 T HA 0.091 4.441 4.350 -0.001 0.000 0.245 134 T C 1.066 175.676 174.700 -0.150 0.000 0.982 134 T CA 0.823 62.859 62.100 -0.107 0.000 1.134 134 T CB 0.217 69.035 68.868 -0.083 0.000 1.032 134 T HN 0.427 nan 8.240 nan 0.000 0.442 135 N N 1.438 120.055 118.700 -0.138 0.000 2.387 135 N HA -0.001 4.739 4.740 -0.001 0.000 0.259 135 N C 0.902 176.287 175.510 -0.209 0.000 1.369 135 N CA -0.223 52.722 53.050 -0.175 0.000 0.867 135 N CB -0.668 37.763 38.487 -0.093 0.000 1.341 135 N HN 0.564 nan 8.380 nan 0.000 0.495 136 H N -0.568 118.316 119.070 -0.310 0.000 2.491 136 H HA 0.030 4.586 4.556 -0.001 0.000 0.290 136 H C 0.804 175.946 175.328 -0.311 0.000 1.050 136 H CA 0.740 56.580 56.048 -0.347 0.000 1.309 136 H CB 0.038 29.415 29.762 -0.641 0.000 1.392 136 H HN 0.241 nan 8.280 nan 0.000 0.554 137 Q N 0.844 120.180 119.800 -0.773 0.000 2.439 137 Q HA -0.080 4.259 4.340 -0.001 0.000 0.211 137 Q C 1.586 177.511 176.000 -0.126 0.000 0.978 137 Q CA 0.897 56.465 55.803 -0.390 0.000 0.897 137 Q CB 0.132 28.621 28.738 -0.414 0.000 0.956 137 Q HN 0.660 nan 8.270 nan 0.000 0.483 138 E N -0.403 119.732 120.200 -0.107 0.000 2.418 138 E HA -0.052 4.298 4.350 -0.001 0.000 0.197 138 E C -0.417 176.204 176.600 0.034 0.000 1.026 138 E CA 0.039 56.421 56.400 -0.030 0.000 0.862 138 E CB 0.168 29.848 29.700 -0.034 0.000 0.799 138 E HN 0.323 nan 8.360 nan 0.000 0.518 139 L N 2.380 123.660 121.223 0.096 0.000 2.369 139 L HA 0.027 4.367 4.340 -0.001 0.000 0.279 139 L C 0.745 177.695 176.870 0.133 0.000 1.108 139 L CA -0.415 54.514 54.840 0.148 0.000 0.852 139 L CB 0.491 42.704 42.059 0.256 0.000 1.169 139 L HN 0.085 nan 8.230 nan 0.000 0.452 140 D N 0.913 121.358 120.400 0.075 0.000 2.379 140 D HA 0.125 4.765 4.640 -0.001 0.000 0.208 140 D C 1.234 177.550 176.300 0.027 0.000 1.065 140 D CA 0.599 54.627 54.000 0.046 0.000 0.848 140 D CB 0.929 41.747 40.800 0.030 0.000 0.949 140 D HN 0.665 nan 8.370 nan 0.000 0.509 141 G N 0.461 109.278 108.800 0.028 0.000 2.259 141 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.217 141 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.217 141 G C 1.204 176.112 174.900 0.013 0.000 1.001 141 G CA 0.608 45.712 45.100 0.008 0.000 0.627 141 G HN 0.690 nan 8.290 nan 0.000 0.501 142 S N 0.534 116.246 115.700 0.019 0.000 2.555 142 S HA 0.262 4.732 4.470 -0.001 0.000 0.230 142 S C 0.683 175.298 174.600 0.026 0.000 0.978 142 S CA 1.295 59.507 58.200 0.020 0.000 0.934 142 S CB 0.081 63.292 63.200 0.019 0.000 0.766 142 S HN 0.570 nan 8.310 nan 0.000 0.533 143 E N 0.689 120.909 120.200 0.033 0.000 2.354 143 E HA 0.403 4.752 4.350 -0.001 0.000 0.269 143 E C 0.629 177.251 176.600 0.037 0.000 1.036 143 E CA 0.071 56.495 56.400 0.040 0.000 0.876 143 E CB 1.069 30.801 29.700 0.053 0.000 1.009 143 E HN 0.114 nan 8.360 nan 0.000 0.416 144 T N 0.599 115.178 114.554 0.042 0.000 2.989 144 T HA 0.186 4.536 4.350 -0.001 0.000 0.250 144 T C -0.338 174.394 174.700 0.053 0.000 0.981 144 T CA 0.029 62.154 62.100 0.042 0.000 0.980 144 T CB 0.653 69.547 68.868 0.043 0.000 1.133 144 T HN 0.181 nan 8.240 nan 0.000 0.489 145 V N 2.224 122.175 119.914 0.061 0.000 2.531 145 V HA 0.722 4.842 4.120 -0.001 0.000 0.301 145 V C -0.856 175.282 176.094 0.072 0.000 1.034 145 V CA -0.756 61.588 62.300 0.073 0.000 0.865 145 V CB 1.907 33.783 31.823 0.089 0.000 0.995 145 V HN 0.024 nan 8.190 nan 0.000 0.424 146 V N 2.637 122.597 119.914 0.076 0.000 2.925 146 V HA 0.615 4.734 4.120 -0.001 0.000 0.311 146 V C -0.178 175.970 176.094 0.091 0.000 1.104 146 V CA -0.538 61.810 62.300 0.080 0.000 0.954 146 V CB 2.513 34.385 31.823 0.081 0.000 1.022 146 V HN 0.865 nan 8.190 nan 0.000 0.427 147 S N 1.670 117.428 115.700 0.095 0.000 2.489 147 S HA 0.559 5.028 4.470 -0.001 0.000 0.291 147 S C 0.958 175.634 174.600 0.127 0.000 1.151 147 S CA 0.199 58.467 58.200 0.112 0.000 1.082 147 S CB 1.429 64.689 63.200 0.101 0.000 1.019 147 S HN 1.142 nan 8.310 nan 0.000 0.492 148 G N 2.548 111.447 108.800 0.166 0.000 3.181 148 G HA2 0.499 4.458 3.960 -0.001 0.000 0.219 148 G HA3 0.499 4.458 3.960 -0.001 0.000 0.219 148 G C 0.784 175.848 174.900 0.274 0.000 1.182 148 G CA 0.378 45.582 45.100 0.173 0.000 0.791 148 G HN 1.597 nan 8.290 nan 0.000 0.537 149 A N -0.495 122.462 122.820 0.228 0.000 6.226 149 A HA 0.085 4.405 4.320 -0.001 0.000 0.254 149 A C 0.842 178.573 177.584 0.244 0.000 2.160 149 A CA 0.800 52.959 52.037 0.203 0.000 0.705 149 A CB -1.591 17.510 19.000 0.168 0.000 1.036 149 A HN 1.900 nan 8.150 nan 0.000 0.366 150 S N -1.452 114.322 115.700 0.124 0.000 2.726 150 S HA 0.729 5.198 4.470 -0.001 0.000 0.308 150 S C 1.248 175.810 174.600 -0.064 0.000 1.115 150 S CA 0.538 58.681 58.200 -0.094 0.000 0.965 150 S CB 1.502 64.670 63.200 -0.054 0.000 1.145 150 S HN 2.406 nan 8.310 nan 0.000 0.532 151 S N 0.517 116.100 115.700 -0.195 0.000 2.355 151 S HA -0.133 4.337 4.470 -0.001 0.000 0.222 151 S C 1.684 176.257 174.600 -0.045 0.000 1.031 151 S CA 1.666 59.913 58.200 0.079 0.000 0.993 151 S CB -1.723 61.606 63.200 0.215 0.000 0.859 151 S HN 0.768 nan 8.310 nan 0.000 0.453 152 T N 2.357 116.886 114.554 -0.042 0.000 2.720 152 T HA -0.092 4.258 4.350 -0.001 0.000 0.268 152 T C 2.009 176.590 174.700 -0.198 0.000 1.037 152 T CA 1.996 63.962 62.100 -0.223 0.000 1.144 152 T CB -1.137 67.762 68.868 0.051 0.000 0.864 152 T HN 0.617 nan 8.240 nan 0.000 0.444 153 T N 2.623 117.136 114.554 -0.068 0.000 2.684 153 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 153 T C 1.979 176.655 174.700 -0.039 0.000 1.036 153 T CA 1.018 63.098 62.100 -0.035 0.000 1.148 153 T CB -0.427 68.452 68.868 0.017 0.000 0.863 153 T HN 0.418 nan 8.240 nan 0.000 0.436 154 N N 1.306 120.012 118.700 0.011 0.000 2.149 154 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 154 N C 2.261 177.741 175.510 -0.050 0.000 1.019 154 N CA 1.668 54.740 53.050 0.036 0.000 0.857 154 N CB -0.244 38.342 38.487 0.163 0.000 0.997 154 N HN 0.547 nan 8.380 nan 0.000 0.426 155 S N 0.743 116.300 115.700 -0.238 0.000 2.406 155 S HA -0.069 4.400 4.470 -0.001 0.000 0.228 155 S C 1.954 176.473 174.600 -0.135 0.000 1.020 155 S CA 0.463 58.497 58.200 -0.276 0.000 0.965 155 S CB -0.239 62.427 63.200 -0.890 0.000 0.798 155 S HN 0.238 nan 8.310 nan 0.000 0.488 156 L N 1.557 122.692 121.223 -0.147 0.000 2.168 156 L HA 0.483 4.823 4.340 -0.001 0.000 0.203 156 L C 2.596 179.407 176.870 -0.098 0.000 1.078 156 L CA 1.302 56.089 54.840 -0.089 0.000 0.780 156 L CB -1.170 40.846 42.059 -0.072 0.000 0.939 156 L HN 0.272 nan 8.230 nan 0.000 0.451 157 A N 1.382 124.141 122.820 -0.102 0.000 1.884 157 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 157 A C 0.024 177.488 177.584 -0.202 0.000 1.197 157 A CA 2.325 54.294 52.037 -0.114 0.000 0.637 157 A CB -2.348 16.605 19.000 -0.078 0.000 0.827 157 A HN 0.528 nan 8.150 nan 0.000 0.450 158 P HA -0.070 nan 4.420 nan 0.000 0.218 158 P C 1.577 178.465 177.300 -0.686 0.000 1.149 158 P CA 1.497 64.233 63.100 -0.606 0.000 0.817 158 P CB -0.241 30.849 31.700 -1.016 0.000 0.785 159 V N 1.118 120.744 119.914 -0.480 0.000 2.270 159 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 159 V C 2.898 178.945 176.094 -0.078 0.000 1.043 159 V CA 2.270 64.464 62.300 -0.177 0.000 1.014 159 V CB -1.802 30.067 31.823 0.076 0.000 0.645 159 V HN 0.094 nan 8.190 nan 0.000 0.447 160 A N 0.146 122.923 122.820 -0.072 0.000 1.933 160 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 160 A C 2.229 179.787 177.584 -0.043 0.000 1.175 160 A CA 2.265 54.282 52.037 -0.034 0.000 0.628 160 A CB -0.513 18.468 19.000 -0.033 0.000 0.814 160 A HN 0.507 nan 8.150 nan 0.000 0.444 161 K N -0.153 120.193 120.400 -0.091 0.000 2.020 161 K HA -0.132 4.188 4.320 -0.001 0.000 0.212 161 K C 1.673 178.232 176.600 -0.068 0.000 1.050 161 K CA 2.121 58.354 56.287 -0.089 0.000 0.929 161 K CB -0.622 31.802 32.500 -0.126 0.000 0.714 161 K HN 0.178 nan 8.250 nan 0.000 0.443 162 V N 0.953 120.822 119.914 -0.075 0.000 2.358 162 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 162 V C 2.291 178.411 176.094 0.044 0.000 1.047 162 V CA 1.746 64.027 62.300 -0.032 0.000 1.035 162 V CB -0.418 31.403 31.823 -0.004 0.000 0.658 162 V HN 0.292 nan 8.190 nan 0.000 0.452 163 L N 0.207 121.497 121.223 0.111 0.000 2.046 163 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 163 L C 2.427 179.413 176.870 0.194 0.000 1.077 163 L CA 2.076 57.071 54.840 0.259 0.000 0.747 163 L CB -0.670 41.484 42.059 0.159 0.000 0.896 163 L HN 0.417 nan 8.230 nan 0.000 0.432 164 N N -0.127 118.616 118.700 0.071 0.000 2.106 164 N HA -0.194 4.546 4.740 -0.001 0.000 0.188 164 N C 1.502 177.005 175.510 -0.012 0.000 1.029 164 N CA 1.504 54.575 53.050 0.035 0.000 0.848 164 N CB 0.002 38.493 38.487 0.006 0.000 1.007 164 N HN 0.183 nan 8.380 nan 0.000 0.423 165 D N -0.141 120.227 120.400 -0.053 0.000 2.144 165 D HA -0.112 4.527 4.640 -0.001 0.000 0.199 165 D C 0.930 177.126 176.300 -0.173 0.000 0.984 165 D CA 1.119 55.061 54.000 -0.097 0.000 0.834 165 D CB -0.311 40.429 40.800 -0.100 0.000 0.955 165 D HN 0.401 nan 8.370 nan 0.000 0.465 166 D N -1.351 118.875 120.400 -0.290 0.000 2.240 166 D HA 0.034 4.673 4.640 -0.001 0.000 0.206 166 D C 1.129 176.947 176.300 -0.804 0.000 0.963 166 D CA 0.481 54.088 54.000 -0.654 0.000 0.863 166 D CB 0.078 40.243 40.800 -1.058 0.000 0.973 166 D HN 0.219 nan 8.370 nan 0.000 0.501 167 F N -0.775 119.166 119.950 -0.014 0.000 2.784 167 F HA 0.382 4.909 4.527 -0.001 0.000 0.323 167 F C 0.929 176.723 175.800 -0.008 0.000 1.085 167 F CA -0.033 57.962 58.000 -0.008 0.000 1.196 167 F CB 0.671 39.670 39.000 -0.003 0.000 1.053 167 F HN -0.124 nan 8.300 nan 0.000 0.578 168 G N 2.521 111.393 108.800 0.120 0.000 3.313 168 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.563 168 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.563 168 G C -0.932 174.018 174.900 0.082 0.000 1.037 168 G CA -0.758 44.385 45.100 0.071 0.000 0.848 168 G HN 0.238 nan 8.290 nan 0.000 0.416 169 L N 4.003 125.261 121.223 0.059 0.000 2.361 169 L HA 0.570 4.909 4.340 -0.001 0.000 0.278 169 L C 1.281 178.169 176.870 0.030 0.000 1.113 169 L CA 0.148 55.017 54.840 0.049 0.000 0.849 169 L CB 1.374 43.456 42.059 0.037 0.000 1.155 169 L HN 0.402 nan 8.230 nan 0.000 0.452 170 V N 3.973 123.903 119.914 0.027 0.000 2.326 170 V HA 0.121 4.241 4.120 -0.001 0.000 0.238 170 V C 0.611 176.712 176.094 0.011 0.000 1.038 170 V CA 1.280 63.590 62.300 0.017 0.000 1.032 170 V CB -0.575 31.256 31.823 0.015 0.000 0.675 170 V HN 0.947 nan 8.190 nan 0.000 0.467 171 E N -1.089 119.117 120.200 0.009 0.000 2.416 171 E HA 0.603 4.953 4.350 -0.001 0.000 0.280 171 E C -0.700 175.903 176.600 0.005 0.000 1.055 171 E CA -0.446 55.957 56.400 0.006 0.000 0.825 171 E CB 1.948 31.650 29.700 0.003 0.000 1.312 171 E HN 0.270 nan 8.360 nan 0.000 0.452 172 G N 0.397 109.199 108.800 0.003 0.000 2.646 172 G HA2 0.551 4.511 3.960 -0.001 0.000 0.291 172 G HA3 0.551 4.511 3.960 -0.001 0.000 0.291 172 G C -1.669 173.231 174.900 0.001 0.000 1.445 172 G CA -0.858 44.243 45.100 0.002 0.000 0.814 172 G HN 0.364 nan 8.290 nan 0.000 0.495 173 L N 0.627 121.849 121.223 -0.001 0.000 2.388 173 L HA 0.753 5.093 4.340 -0.001 0.000 0.264 173 L C -0.287 176.583 176.870 -0.001 0.000 0.998 173 L CA -0.911 53.928 54.840 -0.001 0.000 0.817 173 L CB 2.568 44.626 42.059 -0.003 0.000 1.338 173 L HN 0.637 nan 8.230 nan 0.000 0.414 174 M N 1.352 120.953 119.600 0.001 0.000 2.464 174 M HA 0.568 5.048 4.480 -0.001 0.000 0.308 174 M C -1.580 174.724 176.300 0.006 0.000 1.127 174 M CA -0.083 55.220 55.300 0.004 0.000 0.913 174 M CB 2.422 35.026 32.600 0.007 0.000 1.689 174 M HN 0.511 nan 8.290 nan 0.000 0.445 175 T N 2.253 116.811 114.554 0.007 0.000 2.841 175 T HA 0.351 4.701 4.350 -0.001 0.000 0.285 175 T C -0.916 173.803 174.700 0.032 0.000 0.991 175 T CA -0.370 61.739 62.100 0.015 0.000 0.966 175 T CB 1.567 70.436 68.868 0.003 0.000 0.962 175 T HN 0.709 nan 8.240 nan 0.000 0.438 176 T N 3.680 118.277 114.554 0.072 0.000 2.749 176 T HA 0.554 4.903 4.350 -0.001 0.000 0.287 176 T C -0.163 174.604 174.700 0.112 0.000 0.970 176 T CA -0.608 61.569 62.100 0.128 0.000 0.980 176 T CB -0.244 68.780 68.868 0.259 0.000 0.924 176 T HN 0.372 nan 8.240 nan 0.000 0.456 177 I N 6.809 127.414 120.570 0.059 0.000 2.308 177 I HA 0.284 4.454 4.170 -0.001 0.000 0.293 177 I C 0.522 176.673 176.117 0.057 0.000 1.078 177 I CA -0.301 61.029 61.300 0.049 0.000 1.292 177 I CB 0.224 38.224 38.000 -0.001 0.000 1.423 177 I HN 0.556 nan 8.210 nan 0.000 0.493 178 H N 6.051 125.120 119.070 -0.001 0.000 2.495 178 H HA 0.653 5.208 4.556 -0.001 0.000 0.348 178 H C -0.498 174.821 175.328 -0.014 0.000 1.113 178 H CA -0.945 55.087 56.048 -0.027 0.000 1.195 178 H CB 1.902 31.680 29.762 0.027 0.000 1.521 178 H HN 0.640 nan 8.280 nan 0.000 0.509 179 A N 4.324 127.128 122.820 -0.026 0.000 2.520 179 A HA 0.114 4.433 4.320 -0.001 0.000 0.235 179 A C -0.426 177.290 177.584 0.219 0.000 1.065 179 A CA -0.087 51.960 52.037 0.018 0.000 0.764 179 A CB -0.574 18.311 19.000 -0.190 0.000 1.002 179 A HN 0.670 nan 8.150 nan 0.000 0.502 180 Y N 0.785 121.156 120.300 0.119 0.000 2.397 180 Y HA 0.506 5.056 4.550 -0.001 0.000 0.335 180 Y C 0.694 176.654 175.900 0.099 0.000 1.213 180 Y CA -0.285 57.871 58.100 0.094 0.000 1.391 180 Y CB 0.056 38.546 38.460 0.051 0.000 1.293 180 Y HN 0.732 nan 8.280 nan 0.000 0.557 181 T N -1.189 113.497 114.554 0.219 0.000 2.927 181 T HA 0.515 4.865 4.350 -0.001 0.000 0.286 181 T C 1.102 175.904 174.700 0.170 0.000 1.040 181 T CA -0.564 61.618 62.100 0.137 0.000 1.010 181 T CB 1.271 70.196 68.868 0.095 0.000 1.177 181 T HN 0.902 nan 8.240 nan 0.000 0.546 182 G N 0.214 109.088 108.800 0.123 0.000 2.559 182 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.216 182 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.216 182 G C 0.963 175.933 174.900 0.117 0.000 1.126 182 G CA 0.769 45.943 45.100 0.123 0.000 0.778 182 G HN 0.931 nan 8.290 nan 0.000 0.543 183 D N -0.287 120.181 120.400 0.113 0.000 2.339 183 D HA 0.000 4.640 4.640 -0.001 0.000 0.217 183 D C 0.813 177.236 176.300 0.205 0.000 1.050 183 D CA -0.032 54.048 54.000 0.133 0.000 0.856 183 D CB -0.014 40.851 40.800 0.108 0.000 0.922 183 D HN 0.300 nan 8.370 nan 0.000 0.518 184 Q N 0.487 120.378 119.800 0.151 0.000 2.306 184 Q HA 0.237 4.576 4.340 -0.001 0.000 0.241 184 Q C -0.219 175.851 176.000 0.116 0.000 0.948 184 Q CA -0.603 55.272 55.803 0.120 0.000 0.886 184 Q CB 0.916 29.704 28.738 0.085 0.000 1.227 184 Q HN -0.005 nan 8.270 nan 0.000 0.457 185 N N 0.301 119.060 118.700 0.098 0.000 2.530 185 N HA 0.081 4.821 4.740 -0.001 0.000 0.277 185 N C 0.476 175.994 175.510 0.013 0.000 1.168 185 N CA 0.083 53.176 53.050 0.073 0.000 0.979 185 N CB 1.254 39.789 38.487 0.080 0.000 1.141 185 N HN 0.516 nan 8.380 nan 0.000 0.459 186 T N 0.471 115.031 114.554 0.010 0.000 2.777 186 T HA -0.048 4.302 4.350 -0.001 0.000 0.266 186 T C 0.605 175.283 174.700 -0.036 0.000 1.040 186 T CA 1.202 63.288 62.100 -0.024 0.000 1.141 186 T CB 0.105 68.972 68.868 -0.002 0.000 0.868 186 T HN 0.398 nan 8.240 nan 0.000 0.444 187 Q N 1.067 120.859 119.800 -0.014 0.000 2.399 187 Q HA 0.307 4.647 4.340 -0.001 0.000 0.276 187 Q C -1.205 174.793 176.000 -0.004 0.000 1.098 187 Q CA -0.718 55.076 55.803 -0.015 0.000 0.827 187 Q CB 1.258 29.991 28.738 -0.008 0.000 1.386 187 Q HN 0.202 nan 8.270 nan 0.000 0.443 188 D N 1.235 121.631 120.400 -0.008 0.000 2.520 188 D HA 0.314 4.954 4.640 -0.001 0.000 0.243 188 D C -0.596 175.711 176.300 0.011 0.000 1.160 188 D CA 0.762 54.761 54.000 -0.000 0.000 0.877 188 D CB 0.407 41.204 40.800 -0.005 0.000 1.150 188 D HN 0.571 nan 8.370 nan 0.000 0.494 189 A N 3.481 126.316 122.820 0.026 0.000 2.597 189 A HA 0.570 4.890 4.320 -0.001 0.000 0.292 189 A C -2.833 174.782 177.584 0.052 0.000 1.057 189 A CA -1.312 50.744 52.037 0.032 0.000 0.674 189 A CB 0.865 19.882 19.000 0.029 0.000 1.278 189 A HN 0.264 nan 8.150 nan 0.000 0.416 190 P HA 0.140 nan 4.420 nan 0.000 0.266 190 P C -0.822 176.532 177.300 0.089 0.000 1.193 190 P CA 0.435 63.569 63.100 0.057 0.000 0.770 190 P CB 0.196 31.915 31.700 0.032 0.000 0.836 191 H N 2.896 121.969 119.070 0.005 0.000 2.469 191 H HA 0.265 4.821 4.556 -0.001 0.000 0.342 191 H C 1.164 176.497 175.328 0.008 0.000 1.115 191 H CA -0.598 55.454 56.048 0.006 0.000 1.204 191 H CB 1.153 30.915 29.762 0.000 0.000 1.492 191 H HN 0.275 nan 8.280 nan 0.000 0.499 192 R N 2.397 122.560 120.500 -0.561 0.000 2.140 192 R HA -0.195 4.145 4.340 -0.001 0.000 0.250 192 R C 0.870 177.085 176.300 -0.141 0.000 1.150 192 R CA 2.130 58.042 56.100 -0.313 0.000 0.966 192 R CB 0.191 30.287 30.300 -0.340 0.000 0.869 192 R HN 0.398 nan 8.270 nan 0.000 0.445 193 K N -1.586 118.783 120.400 -0.053 0.000 2.399 193 K HA 0.224 4.544 4.320 -0.001 0.000 0.204 193 K C 0.314 177.005 176.600 0.152 0.000 1.023 193 K CA 0.605 56.953 56.287 0.102 0.000 1.127 193 K CB 1.384 33.958 32.500 0.124 0.000 0.856 193 K HN 0.320 nan 8.250 nan 0.000 0.514 194 G N 1.084 109.991 108.800 0.178 0.000 2.143 194 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.248 194 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.248 194 G C -0.555 174.396 174.900 0.086 0.000 0.991 194 G CA 0.181 45.346 45.100 0.109 0.000 0.689 194 G HN 0.386 nan 8.290 nan 0.000 0.522 195 D N 0.338 120.802 120.400 0.107 0.000 2.365 195 D HA 0.288 4.928 4.640 -0.001 0.000 0.237 195 D C 1.455 177.680 176.300 -0.124 0.000 1.190 195 D CA -0.345 53.607 54.000 -0.080 0.000 0.867 195 D CB 0.423 41.084 40.800 -0.231 0.000 1.050 195 D HN 0.317 nan 8.370 nan 0.000 0.491 196 K N 2.302 122.665 120.400 -0.062 0.000 2.442 196 K HA -0.069 4.251 4.320 -0.001 0.000 0.198 196 K C 1.644 178.203 176.600 -0.068 0.000 1.042 196 K CA 0.717 56.977 56.287 -0.044 0.000 0.958 196 K CB 0.577 33.063 32.500 -0.024 0.000 0.766 196 K HN 0.288 nan 8.250 nan 0.000 0.474 197 R N -0.378 120.058 120.500 -0.108 0.000 2.142 197 R HA 0.145 4.485 4.340 -0.001 0.000 0.204 197 R C 1.804 178.015 176.300 -0.150 0.000 1.059 197 R CA 0.289 56.327 56.100 -0.104 0.000 1.055 197 R CB 0.239 30.489 30.300 -0.083 0.000 0.976 197 R HN -0.043 nan 8.270 nan 0.000 0.483 198 R N 0.398 120.729 120.500 -0.281 0.000 2.339 198 R HA 0.090 4.430 4.340 -0.001 0.000 0.199 198 R C 1.723 177.858 176.300 -0.276 0.000 1.018 198 R CA 0.603 56.491 56.100 -0.353 0.000 1.036 198 R CB 0.114 30.051 30.300 -0.604 0.000 0.899 198 R HN 0.156 nan 8.270 nan 0.000 0.473 199 A N 0.978 123.683 122.820 -0.192 0.000 2.067 199 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 199 A C 0.807 178.391 177.584 0.001 0.000 1.158 199 A CA 0.882 52.916 52.037 -0.006 0.000 0.661 199 A CB 0.057 19.063 19.000 0.010 0.000 0.801 199 A HN 0.015 nan 8.150 nan 0.000 0.452 200 R N -0.733 119.747 120.500 -0.034 0.000 2.536 200 R HA 0.543 4.882 4.340 -0.001 0.000 0.279 200 R C 0.142 176.419 176.300 -0.039 0.000 1.001 200 R CA -0.094 55.987 56.100 -0.030 0.000 1.027 200 R CB 0.256 30.533 30.300 -0.037 0.000 1.096 200 R HN 0.199 nan 8.270 nan 0.000 0.502 201 A N 1.730 124.523 122.820 -0.044 0.000 2.558 201 A HA 0.112 4.432 4.320 -0.001 0.000 0.262 201 A C 1.442 178.955 177.584 -0.118 0.000 1.049 201 A CA 0.845 52.839 52.037 -0.072 0.000 0.804 201 A CB -0.325 18.636 19.000 -0.064 0.000 0.957 201 A HN 0.837 nan 8.150 nan 0.000 0.520 202 A N 3.170 125.886 122.820 -0.173 0.000 1.940 202 A HA 0.122 4.442 4.320 -0.001 0.000 0.219 202 A C 2.038 179.374 177.584 -0.414 0.000 1.176 202 A CA 2.011 53.889 52.037 -0.265 0.000 0.631 202 A CB -0.340 18.454 19.000 -0.342 0.000 0.814 202 A HN 1.819 nan 8.150 nan 0.000 0.446 203 A N -1.386 121.145 122.820 -0.482 0.000 2.379 203 A HA 0.325 4.645 4.320 -0.001 0.000 0.236 203 A C 1.058 178.544 177.584 -0.163 0.000 1.272 203 A CA 0.212 51.989 52.037 -0.434 0.000 0.886 203 A CB 0.096 18.826 19.000 -0.451 0.000 0.962 203 A HN 0.308 nan 8.150 nan 0.000 0.504 204 E N -0.162 119.965 120.200 -0.122 0.000 2.630 204 E HA 0.157 4.507 4.350 -0.001 0.000 0.218 204 E C -0.973 175.602 176.600 -0.042 0.000 0.977 204 E CA 0.059 56.421 56.400 -0.064 0.000 1.038 204 E CB 0.238 29.904 29.700 -0.056 0.000 1.051 204 E HN 0.688 nan 8.360 nan 0.000 0.487 205 N N -0.047 118.628 118.700 -0.042 0.000 2.331 205 N HA 0.388 5.128 4.740 -0.001 0.000 0.280 205 N C -0.952 174.556 175.510 -0.004 0.000 1.155 205 N CA -0.548 52.488 53.050 -0.023 0.000 0.822 205 N CB 2.254 40.723 38.487 -0.030 0.000 1.619 205 N HN -0.147 nan 8.380 nan 0.000 0.476 206 I N 2.113 122.684 120.570 0.003 0.000 2.337 206 I HA 0.300 4.469 4.170 -0.001 0.000 0.291 206 I C -0.476 175.643 176.117 0.002 0.000 1.046 206 I CA -0.072 61.235 61.300 0.012 0.000 1.324 206 I CB 0.245 38.252 38.000 0.011 0.000 1.409 206 I HN 0.324 nan 8.210 nan 0.000 0.494 207 I N 8.766 129.340 120.570 0.006 0.000 2.420 207 I HA 0.321 4.491 4.170 -0.001 0.000 0.282 207 I C -2.375 173.736 176.117 -0.011 0.000 1.019 207 I CA -2.133 59.161 61.300 -0.010 0.000 1.130 207 I CB 1.406 39.395 38.000 -0.019 0.000 1.262 207 I HN 0.211 nan 8.210 nan 0.000 0.454 208 P HA 0.078 nan 4.420 nan 0.000 0.266 208 P C -0.773 176.510 177.300 -0.029 0.000 1.195 208 P CA 0.172 63.263 63.100 -0.015 0.000 0.768 208 P CB 0.544 32.235 31.700 -0.016 0.000 0.838 209 N N -0.201 118.482 118.700 -0.029 0.000 2.591 209 N HA 0.268 5.007 4.740 -0.001 0.000 0.263 209 N C -1.223 174.264 175.510 -0.038 0.000 1.308 209 N CA -0.502 52.521 53.050 -0.045 0.000 0.837 209 N CB 1.647 40.094 38.487 -0.067 0.000 1.548 209 N HN 0.361 nan 8.380 nan 0.000 0.493 210 S N 0.069 115.744 115.700 -0.042 0.000 2.554 210 S HA 0.481 4.951 4.470 -0.001 0.000 0.278 210 S C -0.196 174.384 174.600 -0.033 0.000 1.242 210 S CA -0.257 57.925 58.200 -0.030 0.000 1.051 210 S CB 1.746 64.930 63.200 -0.027 0.000 0.986 210 S HN 0.462 nan 8.310 nan 0.000 0.502 211 T N 0.953 115.494 114.554 -0.021 0.000 2.900 211 T HA 0.633 4.983 4.350 -0.001 0.000 0.295 211 T C 0.860 175.554 174.700 -0.010 0.000 1.044 211 T CA -0.173 61.916 62.100 -0.018 0.000 0.995 211 T CB 1.212 70.075 68.868 -0.007 0.000 1.072 211 T HN 0.871 nan 8.240 nan 0.000 0.473 212 G N 1.246 110.041 108.800 -0.010 0.000 3.088 212 G HA2 0.398 4.358 3.960 -0.001 0.000 0.217 212 G HA3 0.398 4.358 3.960 -0.001 0.000 0.217 212 G C 1.452 176.351 174.900 -0.001 0.000 1.159 212 G CA 0.627 45.724 45.100 -0.005 0.000 0.760 212 G HN 0.913 nan 8.290 nan 0.000 0.550 213 A N 1.543 124.362 122.820 -0.001 0.000 1.865 213 A HA 0.172 4.491 4.320 -0.001 0.000 0.217 213 A C 2.782 180.364 177.584 -0.005 0.000 1.191 213 A CA 2.348 54.384 52.037 -0.002 0.000 0.623 213 A CB -0.858 18.141 19.000 -0.002 0.000 0.826 213 A HN 0.706 nan 8.150 nan 0.000 0.444 214 A N -0.700 122.118 122.820 -0.003 0.000 1.877 214 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 214 A C 2.167 179.749 177.584 -0.003 0.000 1.186 214 A CA 2.029 54.063 52.037 -0.004 0.000 0.620 214 A CB -0.469 18.530 19.000 -0.001 0.000 0.822 214 A HN 0.536 nan 8.150 nan 0.000 0.443 215 K N -0.611 119.787 120.400 -0.002 0.000 2.097 215 K HA -0.010 4.310 4.320 -0.001 0.000 0.205 215 K C 1.642 178.242 176.600 -0.000 0.000 1.050 215 K CA 1.093 57.379 56.287 -0.001 0.000 0.938 215 K CB -0.200 32.299 32.500 -0.001 0.000 0.718 215 K HN 0.398 nan 8.250 nan 0.000 0.442 216 A N 0.444 123.264 122.820 0.001 0.000 2.307 216 A HA 0.069 4.389 4.320 -0.001 0.000 0.218 216 A C 1.503 179.089 177.584 0.002 0.000 1.228 216 A CA -0.092 51.947 52.037 0.004 0.000 0.857 216 A CB -0.239 18.766 19.000 0.008 0.000 0.897 216 A HN 0.318 nan 8.150 nan 0.000 0.495 217 I N 0.658 121.226 120.570 -0.002 0.000 2.381 217 I HA -0.225 3.944 4.170 -0.001 0.000 0.255 217 I C 2.190 178.303 176.117 -0.008 0.000 1.140 217 I CA 1.465 62.760 61.300 -0.007 0.000 1.404 217 I CB -0.448 37.544 38.000 -0.013 0.000 1.075 217 I HN 0.282 nan 8.210 nan 0.000 0.433 218 G N -0.467 108.330 108.800 -0.005 0.000 2.498 218 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 218 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 218 G C 1.734 176.632 174.900 -0.004 0.000 1.119 218 G CA 0.590 45.686 45.100 -0.006 0.000 0.766 218 G HN 0.400 nan 8.290 nan 0.000 0.552 219 K N -0.394 120.007 120.400 0.001 0.000 2.296 219 K HA 0.116 4.435 4.320 -0.001 0.000 0.200 219 K C 2.193 178.795 176.600 0.003 0.000 1.048 219 K CA 0.447 56.738 56.287 0.006 0.000 0.966 219 K CB 0.253 32.763 32.500 0.015 0.000 0.754 219 K HN 0.262 nan 8.250 nan 0.000 0.466 220 V N 0.606 120.518 119.914 -0.003 0.000 2.795 220 V HA 0.094 4.214 4.120 -0.001 0.000 0.243 220 V C 0.742 176.819 176.094 -0.028 0.000 1.069 220 V CA 0.651 62.944 62.300 -0.011 0.000 1.089 220 V CB 0.167 31.985 31.823 -0.008 0.000 0.756 220 V HN 0.120 nan 8.190 nan 0.000 0.471 221 I N 0.868 121.421 120.570 -0.028 0.000 2.495 221 I HA 0.283 4.452 4.170 -0.001 0.000 0.277 221 I C -2.131 173.971 176.117 -0.025 0.000 1.045 221 I CA -1.513 59.766 61.300 -0.035 0.000 1.135 221 I CB 2.212 40.188 38.000 -0.040 0.000 1.241 221 I HN 0.047 nan 8.210 nan 0.000 0.469 222 P HA -0.100 nan 4.420 nan 0.000 0.219 222 P C 0.944 178.235 177.300 -0.016 0.000 1.150 222 P CA 1.092 64.181 63.100 -0.017 0.000 0.814 222 P CB 0.281 31.971 31.700 -0.017 0.000 0.787 223 E N 0.095 120.283 120.200 -0.020 0.000 2.209 223 E HA -0.141 4.208 4.350 -0.001 0.000 0.196 223 E C 1.704 178.297 176.600 -0.013 0.000 0.993 223 E CA 0.923 57.313 56.400 -0.018 0.000 0.819 223 E CB -1.044 28.643 29.700 -0.022 0.000 0.745 223 E HN 0.458 nan 8.360 nan 0.000 0.477 224 I N -1.642 118.920 120.570 -0.014 0.000 3.904 224 I HA 0.222 4.392 4.170 -0.001 0.000 0.333 224 I C -0.014 176.098 176.117 -0.007 0.000 1.361 224 I CA -0.590 60.705 61.300 -0.009 0.000 1.116 224 I CB 0.074 38.069 38.000 -0.009 0.000 1.028 224 I HN -0.263 nan 8.210 nan 0.000 0.398 225 D N 2.671 123.067 120.400 -0.008 0.000 2.658 225 D HA 0.154 4.793 4.640 -0.001 0.000 0.230 225 D C 1.542 177.840 176.300 -0.003 0.000 1.118 225 D CA 2.210 56.207 54.000 -0.005 0.000 0.848 225 D CB 0.562 41.360 40.800 -0.004 0.000 1.160 225 D HN 0.629 nan 8.370 nan 0.000 0.497 226 G N 3.610 112.409 108.800 -0.002 0.000 2.205 226 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.261 226 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.261 226 G C 1.061 175.960 174.900 -0.001 0.000 0.980 226 G CA 0.628 45.728 45.100 -0.001 0.000 0.632 226 G HN 0.591 nan 8.290 nan 0.000 0.533 227 K N -0.440 119.959 120.400 -0.001 0.000 2.393 227 K HA 0.434 4.753 4.320 -0.001 0.000 0.193 227 K C 0.772 177.373 176.600 0.001 0.000 1.026 227 K CA 0.273 56.560 56.287 0.001 0.000 1.064 227 K CB 0.481 32.982 32.500 0.002 0.000 0.833 227 K HN 0.379 nan 8.250 nan 0.000 0.521 228 L N 0.650 121.873 121.223 -0.001 0.000 2.370 228 L HA 0.430 4.770 4.340 -0.001 0.000 0.266 228 L C -0.882 175.988 176.870 -0.001 0.000 1.002 228 L CA -0.897 53.943 54.840 -0.001 0.000 0.818 228 L CB 1.870 43.928 42.059 -0.002 0.000 1.325 228 L HN -0.089 nan 8.230 nan 0.000 0.418 229 D N -0.143 120.256 120.400 -0.001 0.000 2.677 229 D HA 0.835 5.474 4.640 -0.001 0.000 0.298 229 D C -0.650 175.650 176.300 0.000 0.000 1.250 229 D CA 0.386 54.386 54.000 -0.001 0.000 0.888 229 D CB 2.664 43.464 40.800 -0.001 0.000 1.397 229 D HN 0.763 nan 8.370 nan 0.000 0.461 230 G N -1.645 107.156 108.800 0.000 0.000 2.356 230 G HA2 0.547 4.506 3.960 -0.001 0.000 0.288 230 G HA3 0.547 4.506 3.960 -0.001 0.000 0.288 230 G C -0.699 174.203 174.900 0.003 0.000 1.302 230 G CA 0.095 45.196 45.100 0.002 0.000 0.887 230 G HN 0.829 nan 8.290 nan 0.000 0.521 231 G N -1.584 107.220 108.800 0.007 0.000 2.911 231 G HA2 1.054 5.014 3.960 -0.001 0.000 0.299 231 G HA3 1.054 5.014 3.960 -0.001 0.000 0.299 231 G C -0.743 174.167 174.900 0.018 0.000 1.283 231 G CA 0.529 45.632 45.100 0.006 0.000 0.805 231 G HN 2.142 nan 8.290 nan 0.000 0.548 232 A N -0.959 121.869 122.820 0.012 0.000 2.515 232 A HA 0.818 5.138 4.320 -0.001 0.000 0.296 232 A C -1.383 176.214 177.584 0.022 0.000 1.094 232 A CA -0.548 51.507 52.037 0.030 0.000 0.718 232 A CB 2.136 21.142 19.000 0.010 0.000 1.307 232 A HN 0.373 nan 8.150 nan 0.000 0.408 233 Q N 1.652 121.479 119.800 0.045 0.000 2.303 233 Q HA 0.342 4.681 4.340 -0.001 0.000 0.267 233 Q C -1.036 175.004 176.000 0.067 0.000 1.011 233 Q CA -0.536 55.290 55.803 0.038 0.000 0.740 233 Q CB 1.964 30.721 28.738 0.030 0.000 1.250 233 Q HN 0.667 nan 8.270 nan 0.000 0.458 234 R N 1.288 121.822 120.500 0.057 0.000 2.308 234 R HA 0.508 4.847 4.340 -0.001 0.000 0.305 234 R C 0.305 176.666 176.300 0.102 0.000 1.053 234 R CA -0.311 55.847 56.100 0.098 0.000 0.957 234 R CB 0.902 31.241 30.300 0.065 0.000 1.022 234 R HN 0.480 nan 8.270 nan 0.000 0.461 235 V N 0.236 120.234 119.914 0.141 0.000 3.102 235 V HA 0.561 4.680 4.120 -0.001 0.000 0.312 235 V C -2.502 173.725 176.094 0.221 0.000 1.135 235 V CA -2.694 59.683 62.300 0.129 0.000 1.022 235 V CB 2.529 34.405 31.823 0.089 0.000 1.056 235 V HN 0.443 nan 8.190 nan 0.000 0.436 236 P HA 0.220 nan 4.420 nan 0.000 0.232 236 P C -0.314 177.153 177.300 0.278 0.000 1.738 236 P CA 0.270 63.530 63.100 0.267 0.000 0.948 236 P CB -0.391 31.367 31.700 0.096 0.000 1.943 237 V N -2.750 117.301 119.914 0.229 0.000 2.555 237 V HA 0.740 4.860 4.120 -0.001 0.000 0.302 237 V C 1.152 177.137 176.094 -0.181 0.000 1.038 237 V CA -0.755 61.586 62.300 0.068 0.000 0.887 237 V CB 1.575 33.405 31.823 0.011 0.000 0.991 237 V HN 0.047 nan 8.190 nan 0.000 0.434 238 A N 2.933 125.589 122.820 -0.274 0.000 2.066 238 A HA 0.332 4.652 4.320 -0.001 0.000 0.218 238 A C 1.171 178.492 177.584 -0.439 0.000 1.157 238 A CA 1.573 53.224 52.037 -0.643 0.000 0.670 238 A CB -0.187 18.632 19.000 -0.301 0.000 0.804 238 A HN 1.139 nan 8.150 nan 0.000 0.453 239 T N -2.552 111.851 114.554 -0.252 0.000 2.830 239 T HA 0.537 4.887 4.350 -0.001 0.000 0.322 239 T C -0.787 173.814 174.700 -0.164 0.000 1.501 239 T CA 0.625 62.608 62.100 -0.196 0.000 1.036 239 T CB 1.308 70.092 68.868 -0.140 0.000 1.379 239 T HN 1.873 nan 8.240 nan 0.000 0.493 240 G N 1.853 110.535 108.800 -0.198 0.000 3.233 240 G HA2 0.313 4.273 3.960 -0.001 0.000 0.686 240 G HA3 0.313 4.273 3.960 -0.001 0.000 0.686 240 G C -0.769 173.990 174.900 -0.236 0.000 1.153 240 G CA -0.169 44.826 45.100 -0.175 0.000 0.853 240 G HN 0.925 nan 8.290 nan 0.000 0.582 241 S N 0.047 115.530 115.700 -0.362 0.000 2.607 241 S HA 0.846 5.316 4.470 -0.001 0.000 0.273 241 S C -1.106 173.277 174.600 -0.362 0.000 1.148 241 S CA -0.785 57.071 58.200 -0.575 0.000 0.833 241 S CB 2.133 64.570 63.200 -1.272 0.000 1.130 241 S HN 1.675 nan 8.310 nan 0.000 0.470 242 L N 1.599 122.697 121.223 -0.208 0.000 2.438 242 L HA 0.666 5.005 4.340 -0.001 0.000 0.270 242 L C -1.004 175.880 176.870 0.022 0.000 0.972 242 L CA 0.194 54.915 54.840 -0.199 0.000 0.831 242 L CB 2.015 43.732 42.059 -0.570 0.000 1.273 242 L HN 0.677 nan 8.230 nan 0.000 0.405 243 T N 4.100 118.717 114.554 0.105 0.000 2.756 243 T HA 0.472 4.821 4.350 -0.001 0.000 0.290 243 T C -0.720 173.955 174.700 -0.042 0.000 0.985 243 T CA -0.414 61.734 62.100 0.081 0.000 0.955 243 T CB 0.662 69.586 68.868 0.094 0.000 0.930 243 T HN 0.560 nan 8.240 nan 0.000 0.451 244 E N 2.407 122.578 120.200 -0.048 0.000 2.166 244 E HA 0.552 4.902 4.350 -0.001 0.000 0.275 244 E C -1.054 175.532 176.600 -0.023 0.000 0.941 244 E CA -0.922 55.439 56.400 -0.065 0.000 0.784 244 E CB 2.148 31.800 29.700 -0.080 0.000 1.115 244 E HN 0.249 nan 8.360 nan 0.000 0.399 245 L N 1.955 123.172 121.223 -0.011 0.000 2.385 245 L HA 0.412 4.751 4.340 -0.001 0.000 0.273 245 L C -1.076 175.795 176.870 0.001 0.000 0.990 245 L CA -0.098 54.744 54.840 0.004 0.000 0.821 245 L CB 2.243 44.316 42.059 0.024 0.000 1.279 245 L HN 0.395 nan 8.230 nan 0.000 0.412 246 T N 4.906 119.458 114.554 -0.003 0.000 2.786 246 T HA 0.671 5.020 4.350 -0.001 0.000 0.283 246 T C -0.721 173.976 174.700 -0.006 0.000 0.992 246 T CA -0.400 61.695 62.100 -0.008 0.000 0.954 246 T CB 1.207 70.067 68.868 -0.012 0.000 0.934 246 T HN 0.573 nan 8.240 nan 0.000 0.440 247 V N 1.138 121.047 119.914 -0.009 0.000 2.962 247 V HA 0.896 5.015 4.120 -0.001 0.000 0.313 247 V C -0.631 175.454 176.094 -0.015 0.000 1.099 247 V CA -0.951 61.345 62.300 -0.007 0.000 0.971 247 V CB 1.892 33.716 31.823 0.001 0.000 1.028 247 V HN 0.548 nan 8.190 nan 0.000 0.430 248 V N 4.404 124.314 119.914 -0.007 0.000 2.472 248 V HA 0.592 4.712 4.120 -0.001 0.000 0.290 248 V C -0.040 176.057 176.094 0.005 0.000 1.037 248 V CA -0.405 61.891 62.300 -0.006 0.000 0.908 248 V CB 1.294 33.116 31.823 -0.001 0.000 0.985 248 V HN 0.818 nan 8.190 nan 0.000 0.454 249 L N 2.899 124.126 121.223 0.006 0.000 2.341 249 L HA 0.531 4.871 4.340 -0.001 0.000 0.267 249 L C 1.005 177.902 176.870 0.044 0.000 1.009 249 L CA -0.573 54.289 54.840 0.036 0.000 0.819 249 L CB 2.443 44.514 42.059 0.020 0.000 1.323 249 L HN 0.601 nan 8.230 nan 0.000 0.425 250 E N 0.470 120.710 120.200 0.065 0.000 2.107 250 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 250 E C 0.200 176.838 176.600 0.063 0.000 0.982 250 E CA 0.762 57.194 56.400 0.053 0.000 0.809 250 E CB 0.238 29.966 29.700 0.047 0.000 0.756 250 E HN 0.319 nan 8.360 nan 0.000 0.459 251 K N 1.560 122.025 120.400 0.108 0.000 2.401 251 K HA -0.013 4.307 4.320 -0.001 0.000 0.278 251 K C -0.134 176.516 176.600 0.083 0.000 1.018 251 K CA 0.073 56.434 56.287 0.123 0.000 0.981 251 K CB 0.542 33.190 32.500 0.247 0.000 0.933 251 K HN -0.138 nan 8.250 nan 0.000 0.477 252 Q N 1.862 121.699 119.800 0.061 0.000 2.204 252 Q HA 0.147 4.486 4.340 -0.001 0.000 0.254 252 Q C -0.563 175.458 176.000 0.035 0.000 0.981 252 Q CA -0.292 55.531 55.803 0.034 0.000 0.897 252 Q CB 1.283 30.037 28.738 0.026 0.000 1.273 252 Q HN 0.777 nan 8.270 nan 0.000 0.464 253 D N -0.586 119.824 120.400 0.016 0.000 2.870 253 D HA -0.140 4.500 4.640 -0.001 0.000 0.228 253 D C -0.445 175.865 176.300 0.016 0.000 1.147 253 D CA 0.426 54.435 54.000 0.015 0.000 0.757 253 D CB -1.529 39.285 40.800 0.023 0.000 1.091 253 D HN 0.185 nan 8.370 nan 0.000 0.429 254 V N 0.827 120.737 119.914 -0.008 0.000 2.655 254 V HA 0.257 4.377 4.120 -0.001 0.000 0.300 254 V C 1.388 177.453 176.094 -0.049 0.000 1.044 254 V CA 0.823 63.094 62.300 -0.048 0.000 1.095 254 V CB 1.452 33.158 31.823 -0.194 0.000 0.952 254 V HN 0.384 nan 8.190 nan 0.000 0.485 255 T N 1.069 115.607 114.554 -0.027 0.000 2.942 255 T HA 0.487 4.837 4.350 -0.001 0.000 0.289 255 T C 0.899 175.595 174.700 -0.008 0.000 1.044 255 T CA -0.568 61.527 62.100 -0.008 0.000 1.023 255 T CB 1.671 70.552 68.868 0.022 0.000 1.123 255 T HN 0.107 nan 8.240 nan 0.000 0.512 256 V N 1.431 121.352 119.914 0.011 0.000 2.282 256 V HA -0.164 3.956 4.120 -0.001 0.000 0.249 256 V C 2.704 178.845 176.094 0.077 0.000 1.057 256 V CA 2.295 64.618 62.300 0.039 0.000 1.032 256 V CB -1.048 30.799 31.823 0.040 0.000 0.645 256 V HN 0.919 nan 8.190 nan 0.000 0.447 257 E N -0.112 120.131 120.200 0.072 0.000 2.077 257 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 257 E C 2.274 178.935 176.600 0.102 0.000 0.989 257 E CA 1.316 57.769 56.400 0.088 0.000 0.800 257 E CB -0.328 29.412 29.700 0.065 0.000 0.746 257 E HN 0.683 nan 8.360 nan 0.000 0.452 258 Q N -0.182 119.682 119.800 0.106 0.000 2.079 258 Q HA -0.080 4.259 4.340 -0.001 0.000 0.200 258 Q C 2.241 178.391 176.000 0.251 0.000 0.974 258 Q CA 1.250 57.156 55.803 0.171 0.000 0.840 258 Q CB -0.020 28.850 28.738 0.220 0.000 0.898 258 Q HN 0.152 nan 8.270 nan 0.000 0.430 259 V N 1.681 121.692 119.914 0.162 0.000 2.307 259 V HA -0.246 3.874 4.120 -0.001 0.000 0.245 259 V C 1.727 177.919 176.094 0.163 0.000 1.045 259 V CA 1.732 64.128 62.300 0.160 0.000 1.024 259 V CB -0.522 31.303 31.823 0.003 0.000 0.651 259 V HN 0.382 nan 8.190 nan 0.000 0.449 260 N N 0.155 118.976 118.700 0.201 0.000 2.120 260 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 260 N C 1.827 177.415 175.510 0.129 0.000 1.024 260 N CA 1.434 54.660 53.050 0.294 0.000 0.852 260 N CB -0.276 38.438 38.487 0.378 0.000 1.003 260 N HN 0.591 nan 8.380 nan 0.000 0.424 261 E N 0.709 120.947 120.200 0.064 0.000 2.077 261 E HA -0.087 4.263 4.350 -0.001 0.000 0.193 261 E C 1.938 178.491 176.600 -0.079 0.000 0.989 261 E CA 1.064 57.439 56.400 -0.042 0.000 0.800 261 E CB -0.132 29.565 29.700 -0.005 0.000 0.746 261 E HN 0.344 nan 8.360 nan 0.000 0.452 262 A N 1.573 124.392 122.820 -0.002 0.000 1.908 262 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 262 A C 2.212 179.759 177.584 -0.061 0.000 1.181 262 A CA 1.418 53.444 52.037 -0.019 0.000 0.627 262 A CB -0.344 18.697 19.000 0.067 0.000 0.818 262 A HN 0.116 nan 8.150 nan 0.000 0.445 263 M N -0.468 119.056 119.600 -0.127 0.000 2.099 263 M HA -0.108 4.372 4.480 -0.001 0.000 0.262 263 M C 2.159 178.309 176.300 -0.250 0.000 1.067 263 M CA 1.891 57.062 55.300 -0.214 0.000 1.124 263 M CB -1.167 30.927 32.600 -0.843 0.000 1.353 263 M HN 0.550 nan 8.290 nan 0.000 0.410 264 K N 0.965 121.102 120.400 -0.438 0.000 2.074 264 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 264 K C 1.539 177.925 176.600 -0.356 0.000 1.048 264 K CA 1.794 57.631 56.287 -0.750 0.000 0.926 264 K CB -0.219 31.579 32.500 -1.170 0.000 0.713 264 K HN 0.461 nan 8.250 nan 0.000 0.444 265 N N -0.368 118.195 118.700 -0.228 0.000 2.348 265 N HA -0.143 4.597 4.740 -0.001 0.000 0.185 265 N C 1.165 176.641 175.510 -0.057 0.000 1.019 265 N CA 0.688 53.663 53.050 -0.124 0.000 0.880 265 N CB -0.025 38.404 38.487 -0.096 0.000 0.965 265 N HN 0.245 nan 8.380 nan 0.000 0.437 266 A N 0.817 123.633 122.820 -0.008 0.000 2.345 266 A HA 0.112 4.431 4.320 -0.001 0.000 0.225 266 A C 0.755 178.454 177.584 0.190 0.000 1.243 266 A CA -0.403 51.701 52.037 0.112 0.000 0.875 266 A CB -0.005 19.110 19.000 0.191 0.000 0.929 266 A HN 0.243 nan 8.150 nan 0.000 0.502 267 S N 1.341 117.045 115.700 0.008 0.000 2.572 267 S HA 0.426 4.896 4.470 -0.001 0.000 0.279 267 S C 0.022 174.665 174.600 0.071 0.000 1.341 267 S CA 0.193 58.365 58.200 -0.047 0.000 1.043 267 S CB 0.567 63.658 63.200 -0.180 0.000 0.887 267 S HN 0.756 nan 8.310 nan 0.000 0.516 268 N N -0.130 118.653 118.700 0.138 0.000 3.588 268 N HA 0.181 4.921 4.740 -0.001 0.000 0.340 268 N C 0.323 175.989 175.510 0.261 0.000 1.609 268 N CA -0.337 52.818 53.050 0.175 0.000 0.811 268 N CB -0.040 38.553 38.487 0.175 0.000 2.184 268 N HN 0.564 nan 8.380 nan 0.000 0.577 269 E N -0.229 120.125 120.200 0.257 0.000 2.358 269 E HA 0.064 4.414 4.350 -0.001 0.000 0.195 269 E C 0.299 177.127 176.600 0.380 0.000 1.010 269 E CA 1.115 57.689 56.400 0.291 0.000 0.856 269 E CB -0.270 29.525 29.700 0.158 0.000 0.795 269 E HN 0.447 nan 8.360 nan 0.000 0.504 270 S N -0.197 115.724 115.700 0.368 0.000 2.456 270 S HA 0.116 4.586 4.470 -0.001 0.000 0.224 270 S C -0.018 174.855 174.600 0.455 0.000 1.035 270 S CA -0.187 58.236 58.200 0.373 0.000 0.940 270 S CB 0.020 63.411 63.200 0.318 0.000 0.799 270 S HN 0.287 nan 8.310 nan 0.000 0.508 271 F N 2.827 122.881 119.950 0.173 0.000 2.434 271 F HA 0.665 5.192 4.527 -0.001 0.000 0.367 271 F C 0.354 176.090 175.800 -0.107 0.000 1.093 271 F CA -1.753 56.282 58.000 0.058 0.000 1.085 271 F CB 0.168 39.202 39.000 0.056 0.000 1.322 271 F HN 0.020 nan 8.300 nan 0.000 0.452 272 G N 3.706 112.155 108.800 -0.585 0.000 2.528 272 G HA2 0.321 4.280 3.960 -0.001 0.000 0.289 272 G HA3 0.321 4.280 3.960 -0.001 0.000 0.289 272 G C -2.210 172.347 174.900 -0.571 0.000 1.192 272 G CA -0.354 44.114 45.100 -1.053 0.000 0.921 272 G HN 0.598 nan 8.290 nan 0.000 0.512 273 Y N -0.598 119.426 120.300 -0.461 0.000 2.442 273 Y HA 0.617 5.167 4.550 -0.000 0.000 0.344 273 Y C -0.298 175.547 175.900 -0.092 0.000 0.976 273 Y CA -0.700 57.270 58.100 -0.217 0.000 1.040 273 Y CB 2.573 40.914 38.460 -0.198 0.000 1.228 273 Y HN 0.719 nan 8.280 nan 0.000 0.451 274 T N 4.208 118.468 114.554 -0.491 0.000 2.916 274 T HA 0.338 4.687 4.350 -0.001 0.000 0.305 274 T C -0.388 174.036 174.700 -0.460 0.000 1.119 274 T CA -0.461 61.439 62.100 -0.333 0.000 1.008 274 T CB 1.513 70.299 68.868 -0.137 0.000 1.129 274 T HN 0.868 nan 8.240 nan 0.000 0.480 275 E N 1.363 121.422 120.200 -0.235 0.000 2.526 275 E HA 0.158 4.508 4.350 -0.001 0.000 0.208 275 E C -0.657 175.905 176.600 -0.064 0.000 0.997 275 E CA -0.316 56.002 56.400 -0.136 0.000 0.961 275 E CB 0.537 30.225 29.700 -0.020 0.000 1.030 275 E HN 0.523 nan 8.360 nan 0.000 0.483 276 D N 1.710 122.074 120.400 -0.060 0.000 2.304 276 D HA 0.051 4.691 4.640 -0.001 0.000 0.247 276 D C -0.102 176.179 176.300 -0.032 0.000 1.089 276 D CA 0.075 54.052 54.000 -0.039 0.000 0.910 276 D CB 0.901 41.676 40.800 -0.042 0.000 1.199 276 D HN -0.028 nan 8.370 nan 0.000 0.426 277 E N 1.452 121.639 120.200 -0.020 0.000 1.972 277 E HA 0.142 4.492 4.350 -0.001 0.000 0.292 277 E C 0.238 176.824 176.600 -0.023 0.000 1.193 277 E CA -0.176 56.223 56.400 -0.001 0.000 1.228 277 E CB -0.259 29.443 29.700 0.003 0.000 1.167 277 E HN 0.408 nan 8.360 nan 0.000 0.479 278 I N -1.378 119.157 120.570 -0.058 0.000 3.110 278 I HA 0.482 4.651 4.170 -0.001 0.000 0.314 278 I C 0.362 176.331 176.117 -0.247 0.000 1.020 278 I CA -0.998 60.182 61.300 -0.200 0.000 1.169 278 I CB 0.826 38.614 38.000 -0.354 0.000 1.437 278 I HN -0.041 nan 8.210 nan 0.000 0.595 279 V N -0.467 119.197 119.914 -0.416 0.000 3.156 279 V HA 0.481 4.601 4.120 -0.001 0.000 0.311 279 V C 1.048 176.705 176.094 -0.730 0.000 1.208 279 V CA 0.057 62.109 62.300 -0.413 0.000 1.063 279 V CB 0.933 32.676 31.823 -0.134 0.000 1.098 279 V HN 0.997 nan 8.190 nan 0.000 0.452 280 S N -0.527 114.915 115.700 -0.430 0.000 2.382 280 S HA -0.156 4.314 4.470 -0.001 0.000 0.228 280 S C 1.830 176.269 174.600 -0.269 0.000 1.027 280 S CA 1.754 59.754 58.200 -0.335 0.000 0.991 280 S CB -0.832 62.384 63.200 0.027 0.000 0.823 280 S HN 0.920 nan 8.310 nan 0.000 0.469 281 S N 2.023 117.608 115.700 -0.192 0.000 2.420 281 S HA -0.115 4.354 4.470 -0.001 0.000 0.237 281 S C 1.318 175.817 174.600 -0.168 0.000 1.023 281 S CA 1.416 59.529 58.200 -0.144 0.000 0.991 281 S CB -0.590 62.548 63.200 -0.103 0.000 0.792 281 S HN 0.589 nan 8.310 nan 0.000 0.488 282 D N 0.666 120.920 120.400 -0.245 0.000 2.348 282 D HA -0.026 4.614 4.640 -0.001 0.000 0.216 282 D C 1.752 177.926 176.300 -0.210 0.000 0.970 282 D CA 0.770 54.635 54.000 -0.224 0.000 0.889 282 D CB 0.002 40.639 40.800 -0.272 0.000 0.912 282 D HN 0.521 nan 8.370 nan 0.000 0.524 283 V N -2.087 117.683 119.914 -0.239 0.000 3.660 283 V HA 0.135 4.255 4.120 -0.001 0.000 0.276 283 V C 0.879 176.934 176.094 -0.066 0.000 1.317 283 V CA -0.290 61.931 62.300 -0.132 0.000 1.097 283 V CB -0.125 31.632 31.823 -0.110 0.000 0.863 283 V HN -0.231 nan 8.190 nan 0.000 0.438 284 V N 3.275 123.137 119.914 -0.087 0.000 2.509 284 V HA 0.440 4.560 4.120 -0.001 0.000 0.297 284 V C 1.744 177.815 176.094 -0.039 0.000 1.014 284 V CA 1.614 63.878 62.300 -0.060 0.000 1.127 284 V CB -0.472 31.311 31.823 -0.066 0.000 0.925 284 V HN 0.989 nan 8.190 nan 0.000 0.480 285 G N 3.993 112.781 108.800 -0.020 0.000 2.199 285 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.254 285 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.254 285 G C 0.221 175.110 174.900 -0.018 0.000 0.982 285 G CA 0.242 45.333 45.100 -0.015 0.000 0.632 285 G HN 0.966 nan 8.290 nan 0.000 0.529 286 M N 0.678 120.273 119.600 -0.008 0.000 2.245 286 M HA 0.593 5.073 4.480 -0.001 0.000 0.330 286 M C 1.378 177.667 176.300 -0.018 0.000 1.098 286 M CA 1.127 56.416 55.300 -0.018 0.000 1.172 286 M CB 0.886 33.518 32.600 0.053 0.000 1.467 286 M HN 0.464 nan 8.290 nan 0.000 0.454 287 T N -1.456 113.026 114.554 -0.120 0.000 3.054 287 T HA 0.263 4.613 4.350 -0.001 0.000 0.255 287 T C 0.086 174.756 174.700 -0.050 0.000 1.035 287 T CA -0.363 61.680 62.100 -0.094 0.000 0.941 287 T CB -0.505 68.279 68.868 -0.140 0.000 1.026 287 T HN 0.676 nan 8.240 nan 0.000 0.533 288 Y N 1.390 121.741 120.300 0.085 0.000 2.597 288 Y HA 0.384 4.934 4.550 -0.001 0.000 0.336 288 Y C 1.993 177.989 175.900 0.160 0.000 1.216 288 Y CA -0.283 57.895 58.100 0.130 0.000 1.463 288 Y CB 0.624 39.177 38.460 0.154 0.000 1.303 288 Y HN 0.196 nan 8.280 nan 0.000 0.576 289 G N 0.996 110.007 108.800 0.351 0.000 2.484 289 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.218 289 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.218 289 G C 0.156 175.237 174.900 0.302 0.000 1.130 289 G CA 0.635 45.899 45.100 0.274 0.000 0.784 289 G HN 0.451 nan 8.290 nan 0.000 0.543 290 S N -1.087 114.838 115.700 0.376 0.000 2.566 290 S HA 0.505 4.975 4.470 -0.001 0.000 0.273 290 S C -1.871 172.973 174.600 0.406 0.000 1.157 290 S CA -0.693 57.742 58.200 0.392 0.000 0.938 290 S CB 1.448 64.875 63.200 0.379 0.000 1.087 290 S HN 0.283 nan 8.310 nan 0.000 0.474 291 L N 5.956 127.396 121.223 0.361 0.000 2.324 291 L HA 0.647 4.987 4.340 -0.001 0.000 0.274 291 L C -0.925 176.084 176.870 0.232 0.000 1.012 291 L CA -0.473 54.482 54.840 0.192 0.000 0.859 291 L CB 0.591 42.765 42.059 0.192 0.000 1.224 291 L HN 0.696 nan 8.230 nan 0.000 0.429 292 F N 4.253 124.185 119.950 -0.029 0.000 2.495 292 F HA 0.276 4.803 4.527 -0.000 0.000 0.365 292 F C 0.297 176.037 175.800 -0.100 0.000 1.090 292 F CA 0.151 58.157 58.000 0.009 0.000 1.235 292 F CB 0.541 39.541 39.000 -0.001 0.000 1.119 292 F HN 0.589 nan 8.300 nan 0.000 0.562 293 D N 5.367 125.352 120.400 -0.693 0.000 2.472 293 D HA 0.311 4.950 4.640 -0.001 0.000 0.234 293 D C 0.651 176.521 176.300 -0.717 0.000 1.088 293 D CA -0.059 53.648 54.000 -0.488 0.000 0.882 293 D CB 1.379 42.103 40.800 -0.127 0.000 1.037 293 D HN 0.687 nan 8.370 nan 0.000 0.520 294 A N 2.705 125.216 122.820 -0.516 0.000 2.070 294 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 294 A C 1.977 179.485 177.584 -0.127 0.000 1.159 294 A CA 1.922 53.845 52.037 -0.189 0.000 0.656 294 A CB -0.665 18.292 19.000 -0.072 0.000 0.800 294 A HN 0.625 nan 8.150 nan 0.000 0.453 295 T N -2.706 111.758 114.554 -0.150 0.000 3.035 295 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 295 T C 1.414 176.062 174.700 -0.086 0.000 1.109 295 T CA 1.353 63.406 62.100 -0.078 0.000 1.119 295 T CB -0.260 68.582 68.868 -0.043 0.000 0.900 295 T HN 0.630 nan 8.240 nan 0.000 0.503 296 Q N 0.868 120.574 119.800 -0.158 0.000 2.247 296 Q HA 0.170 4.510 4.340 -0.001 0.000 0.204 296 Q C -0.132 175.793 176.000 -0.124 0.000 0.872 296 Q CA -0.067 55.645 55.803 -0.153 0.000 0.951 296 Q CB 0.486 29.088 28.738 -0.227 0.000 1.099 296 Q HN 0.391 nan 8.270 nan 0.000 0.501 297 T N 2.305 116.807 114.554 -0.087 0.000 2.851 297 T HA 0.272 4.621 4.350 -0.001 0.000 0.298 297 T C -0.003 174.694 174.700 -0.006 0.000 0.977 297 T CA -0.096 61.998 62.100 -0.010 0.000 1.126 297 T CB 0.549 69.475 68.868 0.098 0.000 0.916 297 T HN 0.003 nan 8.240 nan 0.000 0.529 298 R N 2.070 122.564 120.500 -0.010 0.000 2.725 298 R HA 0.637 4.977 4.340 -0.001 0.000 0.277 298 R C -1.514 174.774 176.300 -0.020 0.000 0.987 298 R CA -0.793 55.297 56.100 -0.015 0.000 0.901 298 R CB 1.965 32.251 30.300 -0.023 0.000 1.207 298 R HN 0.390 nan 8.270 nan 0.000 0.463 299 V N 3.152 123.052 119.914 -0.022 0.000 2.443 299 V HA 0.373 4.492 4.120 -0.001 0.000 0.293 299 V C -0.346 175.734 176.094 -0.024 0.000 1.021 299 V CA -0.811 61.469 62.300 -0.032 0.000 0.848 299 V CB 1.703 33.503 31.823 -0.039 0.000 0.998 299 V HN 0.684 nan 8.190 nan 0.000 0.424 300 M N 5.074 124.659 119.600 -0.025 0.000 2.108 300 M HA 0.558 5.037 4.480 -0.001 0.000 0.354 300 M C -0.270 176.019 176.300 -0.018 0.000 1.229 300 M CA 0.651 55.939 55.300 -0.019 0.000 1.081 300 M CB 1.087 33.676 32.600 -0.017 0.000 1.606 300 M HN 0.561 nan 8.290 nan 0.000 0.467 301 S N 3.900 119.592 115.700 -0.014 0.000 2.502 301 S HA 0.807 5.276 4.470 -0.001 0.000 0.304 301 S C -1.215 173.380 174.600 -0.008 0.000 1.097 301 S CA -0.814 57.380 58.200 -0.011 0.000 1.045 301 S CB 1.637 64.832 63.200 -0.010 0.000 1.019 301 S HN 0.567 nan 8.310 nan 0.000 0.481 302 V N 3.037 122.947 119.914 -0.007 0.000 2.445 302 V HA 0.661 4.781 4.120 -0.001 0.000 0.283 302 V C 0.865 176.957 176.094 -0.003 0.000 1.014 302 V CA 0.190 62.487 62.300 -0.005 0.000 0.852 302 V CB 0.446 32.266 31.823 -0.005 0.000 1.021 302 V HN 1.235 nan 8.190 nan 0.000 0.435 303 G N 4.831 113.630 108.800 -0.002 0.000 2.622 303 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.307 303 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.307 303 G C 0.370 175.270 174.900 -0.001 0.000 1.226 303 G CA 0.701 45.801 45.100 -0.001 0.000 0.997 303 G HN 0.613 nan 8.290 nan 0.000 0.551 304 D N 2.089 122.489 120.400 0.000 0.000 2.325 304 D HA 0.153 4.793 4.640 -0.001 0.000 0.225 304 D C 1.086 177.385 176.300 -0.000 0.000 1.096 304 D CA 0.431 54.432 54.000 0.001 0.000 0.844 304 D CB 0.095 40.897 40.800 0.003 0.000 0.925 304 D HN 0.357 nan 8.370 nan 0.000 0.513 305 R N 1.011 121.509 120.500 -0.003 0.000 2.393 305 R HA 0.393 4.733 4.340 -0.001 0.000 0.315 305 R C -0.074 176.221 176.300 -0.009 0.000 0.952 305 R CA -0.440 55.658 56.100 -0.005 0.000 0.842 305 R CB 1.856 32.154 30.300 -0.004 0.000 1.163 305 R HN -0.002 nan 8.270 nan 0.000 0.450 306 Q N 2.322 122.114 119.800 -0.013 0.000 2.345 306 Q HA 0.487 4.827 4.340 -0.001 0.000 0.268 306 Q C -1.021 174.964 176.000 -0.025 0.000 1.054 306 Q CA -1.238 54.551 55.803 -0.022 0.000 0.835 306 Q CB 2.368 31.087 28.738 -0.032 0.000 1.339 306 Q HN 0.120 nan 8.270 nan 0.000 0.447 307 L N 1.471 122.677 121.223 -0.028 0.000 2.346 307 L HA 0.579 4.919 4.340 -0.001 0.000 0.274 307 L C -0.903 175.942 176.870 -0.041 0.000 1.007 307 L CA -0.765 54.057 54.840 -0.030 0.000 0.818 307 L CB 2.203 44.249 42.059 -0.022 0.000 1.284 307 L HN 0.439 nan 8.230 nan 0.000 0.424 308 V N 3.228 123.112 119.914 -0.050 0.000 2.604 308 V HA 0.591 4.711 4.120 -0.001 0.000 0.305 308 V C -0.431 175.642 176.094 -0.035 0.000 1.043 308 V CA -0.887 61.376 62.300 -0.062 0.000 0.888 308 V CB 2.216 33.969 31.823 -0.117 0.000 0.995 308 V HN 0.733 nan 8.190 nan 0.000 0.429 309 K N 3.736 124.123 120.400 -0.022 0.000 2.427 309 K HA 0.839 5.159 4.320 -0.001 0.000 0.252 309 K C -1.217 175.386 176.600 0.006 0.000 0.931 309 K CA -0.518 55.761 56.287 -0.012 0.000 0.793 309 K CB 2.209 34.693 32.500 -0.026 0.000 1.211 309 K HN 0.612 nan 8.250 nan 0.000 0.426 310 V N -0.581 119.347 119.914 0.024 0.000 3.141 310 V HA 1.008 5.128 4.120 -0.001 0.000 0.312 310 V C -1.312 174.742 176.094 -0.066 0.000 1.157 310 V CA -0.834 61.490 62.300 0.039 0.000 1.041 310 V CB 1.612 33.622 31.823 0.312 0.000 1.071 310 V HN 0.912 nan 8.190 nan 0.000 0.441 311 A N 0.923 123.610 122.820 -0.222 0.000 2.488 311 A HA 1.013 5.332 4.320 -0.001 0.000 0.298 311 A C -0.470 176.907 177.584 -0.346 0.000 1.044 311 A CA -0.164 51.709 52.037 -0.273 0.000 0.693 311 A CB 1.535 20.315 19.000 -0.367 0.000 1.272 311 A HN 2.486 nan 8.150 nan 0.000 0.402 312 A N 1.234 123.956 122.820 -0.163 0.000 2.356 312 A HA 0.708 5.028 4.320 -0.001 0.000 0.310 312 A C -1.139 176.465 177.584 0.034 0.000 1.075 312 A CA -0.453 51.583 52.037 -0.002 0.000 0.746 312 A CB 0.471 19.628 19.000 0.262 0.000 1.221 312 A HN 0.844 nan 8.150 nan 0.000 0.443 313 W N 1.250 122.632 121.300 0.137 0.000 2.237 313 W HA 0.548 5.208 4.660 -0.001 0.000 0.335 313 W C -0.209 176.506 176.519 0.326 0.000 1.230 313 W CA 0.585 58.027 57.345 0.161 0.000 1.253 313 W CB 0.745 30.236 29.460 0.051 0.000 1.129 313 W HN 0.671 nan 8.180 nan 0.000 0.590 314 Y N -0.604 119.879 120.300 0.305 0.000 2.479 314 Y HA 0.300 4.850 4.550 -0.000 0.000 0.338 314 Y C -0.968 175.015 175.900 0.138 0.000 1.055 314 Y CA -2.540 55.686 58.100 0.210 0.000 1.023 314 Y CB 0.542 39.102 38.460 0.166 0.000 1.287 314 Y HN 0.303 nan 8.280 nan 0.000 0.447 315 D N 2.698 123.186 120.400 0.146 0.000 2.359 315 D HA 0.048 4.687 4.640 -0.001 0.000 0.250 315 D C 0.714 177.062 176.300 0.079 0.000 1.264 315 D CA 0.291 54.304 54.000 0.022 0.000 0.911 315 D CB 0.149 40.975 40.800 0.044 0.000 1.056 315 D HN 0.835 nan 8.370 nan 0.000 0.499 316 N N 2.750 121.400 118.700 -0.083 0.000 2.334 316 N HA -0.228 4.512 4.740 -0.001 0.000 0.187 316 N C 1.027 176.626 175.510 0.148 0.000 1.016 316 N CA 1.102 54.205 53.050 0.089 0.000 0.879 316 N CB 0.105 38.500 38.487 -0.153 0.000 0.965 316 N HN 0.493 nan 8.380 nan 0.000 0.438 317 E N -0.137 120.110 120.200 0.078 0.000 2.022 317 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 317 E C 1.707 178.390 176.600 0.138 0.000 0.969 317 E CA 1.004 57.463 56.400 0.099 0.000 0.834 317 E CB -0.127 29.591 29.700 0.030 0.000 0.798 317 E HN 0.239 nan 8.360 nan 0.000 0.467 318 M N 0.838 120.491 119.600 0.089 0.000 2.319 318 M HA -0.025 4.455 4.480 -0.001 0.000 0.265 318 M C 1.999 178.360 176.300 0.102 0.000 1.068 318 M CA 1.280 56.625 55.300 0.075 0.000 1.118 318 M CB 0.086 32.706 32.600 0.034 0.000 1.395 318 M HN -0.087 nan 8.290 nan 0.000 0.435 319 S N -0.681 115.115 115.700 0.161 0.000 2.368 319 S HA -0.182 4.287 4.470 -0.001 0.000 0.225 319 S C 1.792 176.509 174.600 0.194 0.000 1.030 319 S CA 1.521 59.842 58.200 0.202 0.000 0.999 319 S CB -0.741 62.643 63.200 0.305 0.000 0.844 319 S HN 0.676 nan 8.310 nan 0.000 0.459 320 Y N 2.359 122.735 120.300 0.127 0.000 2.314 320 Y HA -0.092 4.458 4.550 -0.001 0.000 0.293 320 Y C 2.500 178.439 175.900 0.065 0.000 1.129 320 Y CA 1.407 59.569 58.100 0.105 0.000 1.201 320 Y CB -0.729 37.806 38.460 0.124 0.000 0.999 320 Y HN 0.146 nan 8.280 nan 0.000 0.541 321 T N 0.352 114.930 114.554 0.041 0.000 2.777 321 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 321 T C 2.103 176.730 174.700 -0.122 0.000 1.040 321 T CA 1.288 63.363 62.100 -0.041 0.000 1.141 321 T CB -0.601 68.299 68.868 0.052 0.000 0.868 321 T HN 0.460 nan 8.240 nan 0.000 0.444 322 A N 1.304 124.074 122.820 -0.083 0.000 1.930 322 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 322 A C 2.375 179.851 177.584 -0.180 0.000 1.175 322 A CA 1.040 53.010 52.037 -0.112 0.000 0.627 322 A CB -0.414 18.545 19.000 -0.069 0.000 0.815 322 A HN 0.337 nan 8.150 nan 0.000 0.443 323 Q N -0.900 118.795 119.800 -0.175 0.000 2.046 323 Q HA -0.149 4.191 4.340 -0.001 0.000 0.200 323 Q C 2.134 177.964 176.000 -0.284 0.000 0.975 323 Q CA 1.332 57.017 55.803 -0.197 0.000 0.836 323 Q CB -0.624 28.044 28.738 -0.116 0.000 0.896 323 Q HN 0.564 nan 8.270 nan 0.000 0.428 324 L N 0.421 121.400 121.223 -0.407 0.000 2.013 324 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 324 L C 2.289 179.028 176.870 -0.217 0.000 1.073 324 L CA 1.427 56.061 54.840 -0.344 0.000 0.753 324 L CB -0.594 41.224 42.059 -0.401 0.000 0.890 324 L HN -0.033 nan 8.230 nan 0.000 0.432 325 V N -0.616 119.167 119.914 -0.218 0.000 2.427 325 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 325 V C 2.633 178.570 176.094 -0.262 0.000 1.051 325 V CA 1.789 63.975 62.300 -0.190 0.000 1.048 325 V CB -0.618 31.111 31.823 -0.157 0.000 0.666 325 V HN 0.438 nan 8.190 nan 0.000 0.456 326 R N -0.199 120.046 120.500 -0.426 0.000 2.091 326 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 326 R C 2.404 178.330 176.300 -0.624 0.000 1.136 326 R CA 2.033 57.651 56.100 -0.802 0.000 0.959 326 R CB -0.744 28.618 30.300 -1.562 0.000 0.856 326 R HN 0.469 nan 8.270 nan 0.000 0.437 327 T N 1.611 115.990 114.554 -0.291 0.000 2.777 327 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 327 T C 1.700 176.445 174.700 0.074 0.000 1.040 327 T CA 1.009 63.156 62.100 0.077 0.000 1.141 327 T CB -0.231 68.700 68.868 0.105 0.000 0.868 327 T HN 0.089 nan 8.240 nan 0.000 0.444 328 L N 1.950 123.158 121.223 -0.026 0.000 1.978 328 L HA -0.128 4.212 4.340 -0.001 0.000 0.218 328 L C 2.604 179.468 176.870 -0.011 0.000 1.075 328 L CA 2.378 57.202 54.840 -0.025 0.000 0.767 328 L CB -1.246 40.772 42.059 -0.069 0.000 0.890 328 L HN 0.228 nan 8.230 nan 0.000 0.434 329 A N -1.683 121.111 122.820 -0.043 0.000 1.883 329 A HA -0.301 4.018 4.320 -0.001 0.000 0.217 329 A C 2.320 179.934 177.584 0.049 0.000 1.186 329 A CA 2.018 54.040 52.037 -0.025 0.000 0.624 329 A CB -1.341 17.621 19.000 -0.064 0.000 0.822 329 A HN 0.684 nan 8.150 nan 0.000 0.444 330 Y N -0.256 120.052 120.300 0.013 0.000 2.097 330 Y HA -0.187 4.362 4.550 -0.001 0.000 0.282 330 Y C 2.151 178.100 175.900 0.083 0.000 1.152 330 Y CA 2.032 60.198 58.100 0.111 0.000 1.136 330 Y CB -0.424 38.201 38.460 0.276 0.000 0.975 330 Y HN 0.267 nan 8.280 nan 0.000 0.498 331 L N 0.387 121.721 121.223 0.185 0.000 2.042 331 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 331 L C 2.374 179.234 176.870 -0.016 0.000 1.076 331 L CA 2.182 57.073 54.840 0.084 0.000 0.749 331 L CB -1.197 40.927 42.059 0.108 0.000 0.893 331 L HN 0.270 nan 8.230 nan 0.000 0.432 332 A N -0.524 122.282 122.820 -0.024 0.000 1.898 332 A HA -0.239 4.081 4.320 -0.001 0.000 0.216 332 A C 2.206 179.745 177.584 -0.075 0.000 1.181 332 A CA 1.522 53.529 52.037 -0.049 0.000 0.620 332 A CB -0.767 18.203 19.000 -0.049 0.000 0.819 332 A HN 0.595 nan 8.150 nan 0.000 0.442 333 E N -0.054 120.083 120.200 -0.104 0.000 2.219 333 E HA -0.110 4.240 4.350 -0.001 0.000 0.198 333 E C 0.570 177.082 176.600 -0.148 0.000 0.998 333 E CA 1.241 57.563 56.400 -0.131 0.000 0.818 333 E CB -0.601 29.005 29.700 -0.157 0.000 0.741 333 E HN 0.636 nan 8.360 nan 0.000 0.477 334 L N 0.000 121.120 121.223 -0.171 0.000 2.949 334 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 334 L CA 0.000 54.765 54.840 -0.125 0.000 0.813 334 L CB 0.000 41.967 42.059 -0.154 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502