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 1w4c_1_M DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L 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 0.000 176.195 176.300 -0.175 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.174 0.000 1.302 2 I N -0.767 119.676 120.570 -0.213 0.000 2.566 2 I HA 0.642 4.812 4.170 -0.000 0.000 0.303 2 I C -1.091 174.792 176.117 -0.389 0.000 0.983 2 I CA -0.429 60.769 61.300 -0.171 0.000 1.235 2 I CB 1.295 39.247 38.000 -0.080 0.000 1.386 2 I HN 0.579 nan 8.210 nan 0.000 0.494 3 H N 5.450 124.466 119.070 -0.091 0.000 2.622 3 H HA 0.577 5.133 4.556 -0.000 0.000 0.363 3 H C -0.895 174.169 175.328 -0.440 0.000 1.151 3 H CA -0.628 55.259 56.048 -0.268 0.000 1.184 3 H CB 2.533 32.112 29.762 -0.304 0.000 1.643 3 H HN 0.509 nan 8.280 nan 0.000 0.531 4 L N 2.532 123.524 121.223 -0.385 0.000 2.331 4 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 4 L C -1.018 175.558 176.870 -0.489 0.000 1.022 4 L CA -0.749 53.903 54.840 -0.313 0.000 0.812 4 L CB 0.903 42.883 42.059 -0.131 0.000 1.257 4 L HN 0.472 nan 8.230 nan 0.000 0.435 5 Y N -0.480 119.879 120.300 0.098 0.000 2.625 5 Y HA 0.467 5.017 4.550 -0.000 0.000 0.338 5 Y C -0.745 175.199 175.900 0.073 0.000 1.123 5 Y CA -1.402 56.766 58.100 0.113 0.000 1.046 5 Y CB 1.805 40.372 38.460 0.177 0.000 1.299 5 Y HN 0.654 nan 8.280 nan 0.000 0.464 6 D N -0.751 119.816 120.400 0.279 0.000 2.636 6 D HA 0.607 5.247 4.640 -0.000 0.000 0.275 6 D C 0.598 177.005 176.300 0.178 0.000 1.130 6 D CA -0.452 53.644 54.000 0.160 0.000 1.031 6 D CB 0.960 41.826 40.800 0.111 0.000 1.451 6 D HN 0.606 nan 8.370 nan 0.000 0.505 7 A N 0.245 123.135 122.820 0.117 0.000 1.903 7 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 7 A C 1.801 179.480 177.584 0.157 0.000 1.191 7 A CA 1.995 54.109 52.037 0.129 0.000 0.638 7 A CB -0.853 18.194 19.000 0.078 0.000 0.823 7 A HN 0.582 nan 8.150 nan 0.000 0.451 8 K N -0.013 120.459 120.400 0.120 0.000 2.001 8 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 8 K C 2.486 179.155 176.600 0.114 0.000 1.048 8 K CA 1.705 58.050 56.287 0.097 0.000 0.932 8 K CB -0.283 32.261 32.500 0.073 0.000 0.715 8 K HN 0.680 nan 8.250 nan 0.000 0.437 9 S N 0.811 116.611 115.700 0.168 0.000 2.402 9 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 9 S C 1.929 176.650 174.600 0.201 0.000 1.021 9 S CA 0.767 59.094 58.200 0.210 0.000 0.974 9 S CB -0.546 62.834 63.200 0.299 0.000 0.800 9 S HN 0.286 nan 8.310 nan 0.000 0.484 10 F N 3.102 123.070 119.950 0.029 0.000 2.146 10 F HA 0.152 4.678 4.527 -0.000 0.000 0.298 10 F C 2.546 178.271 175.800 -0.124 0.000 1.096 10 F CA 0.698 58.581 58.000 -0.195 0.000 1.275 10 F CB -0.951 37.940 39.000 -0.183 0.000 1.008 10 F HN 0.277 nan 8.300 nan 0.000 0.480 11 A N 0.197 122.979 122.820 -0.063 0.000 1.933 11 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 11 A C 2.272 179.759 177.584 -0.162 0.000 1.175 11 A CA 1.794 53.751 52.037 -0.135 0.000 0.628 11 A CB -0.655 18.340 19.000 -0.008 0.000 0.814 11 A HN 0.454 nan 8.150 nan 0.000 0.444 12 K N -0.951 119.394 120.400 -0.092 0.000 2.057 12 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 12 K C 1.946 178.484 176.600 -0.103 0.000 1.050 12 K CA 1.288 57.536 56.287 -0.064 0.000 0.935 12 K CB -0.374 32.123 32.500 -0.005 0.000 0.715 12 K HN 0.411 nan 8.250 nan 0.000 0.439 13 L N 1.622 122.743 121.223 -0.169 0.000 2.012 13 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 13 L C 2.160 178.887 176.870 -0.239 0.000 1.073 13 L CA 1.724 56.445 54.840 -0.198 0.000 0.748 13 L CB -0.313 41.559 42.059 -0.312 0.000 0.891 13 L HN 0.035 nan 8.230 nan 0.000 0.431 14 R N -0.050 120.204 120.500 -0.409 0.000 2.091 14 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 14 R C 2.211 178.455 176.300 -0.093 0.000 1.136 14 R CA 1.414 57.333 56.100 -0.303 0.000 0.959 14 R CB -1.211 28.834 30.300 -0.427 0.000 0.856 14 R HN 0.585 nan 8.270 nan 0.000 0.437 15 A N 0.927 123.691 122.820 -0.094 0.000 1.902 15 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 15 A C 2.375 180.000 177.584 0.068 0.000 1.181 15 A CA 1.815 53.840 52.037 -0.019 0.000 0.623 15 A CB -0.518 18.453 19.000 -0.049 0.000 0.818 15 A HN 0.356 nan 8.150 nan 0.000 0.443 16 A N -0.681 122.158 122.820 0.032 0.000 1.898 16 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 16 A C 2.117 179.768 177.584 0.112 0.000 1.181 16 A CA 1.601 53.679 52.037 0.068 0.000 0.620 16 A CB -0.556 18.467 19.000 0.038 0.000 0.819 16 A HN 0.647 nan 8.150 nan 0.000 0.442 17 Q N -1.979 117.870 119.800 0.080 0.000 2.084 17 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 17 Q C 2.005 178.089 176.000 0.140 0.000 0.978 17 Q CA 1.796 57.649 55.803 0.083 0.000 0.844 17 Q CB -0.388 28.361 28.738 0.019 0.000 0.898 17 Q HN 0.815 nan 8.270 nan 0.000 0.426 18 Y N 0.911 121.252 120.300 0.070 0.000 2.165 18 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 18 Y C 2.222 178.263 175.900 0.234 0.000 1.155 18 Y CA 1.468 59.676 58.100 0.180 0.000 1.164 18 Y CB -0.287 38.247 38.460 0.124 0.000 0.978 18 Y HN 0.101 nan 8.280 nan 0.000 0.513 19 A N 0.172 123.194 122.820 0.336 0.000 1.930 19 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 19 A C 2.371 180.036 177.584 0.135 0.000 1.175 19 A CA 1.438 53.615 52.037 0.234 0.000 0.627 19 A CB -1.389 17.719 19.000 0.181 0.000 0.815 19 A HN 0.568 nan 8.150 nan 0.000 0.443 20 A N -1.673 121.231 122.820 0.141 0.000 2.024 20 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 20 A C 1.907 179.518 177.584 0.045 0.000 1.164 20 A CA 1.731 53.851 52.037 0.138 0.000 0.643 20 A CB -0.504 18.594 19.000 0.163 0.000 0.806 20 A HN 0.743 nan 8.150 nan 0.000 0.451 21 F N -1.669 118.181 119.950 -0.166 0.000 2.419 21 F HA 0.158 4.685 4.527 -0.000 0.000 0.283 21 F C 2.308 177.909 175.800 -0.330 0.000 1.044 21 F CA 0.952 58.768 58.000 -0.307 0.000 1.376 21 F CB 0.022 38.720 39.000 -0.502 0.000 1.131 21 F HN 0.266 nan 8.300 nan 0.000 0.585 22 H N -0.859 118.080 119.070 -0.217 0.000 2.415 22 H HA 0.045 4.601 4.556 -0.000 0.000 0.297 22 H C 1.968 177.206 175.328 -0.150 0.000 1.048 22 H CA 2.008 57.905 56.048 -0.252 0.000 1.365 22 H CB -0.306 29.291 29.762 -0.276 0.000 1.421 22 H HN 0.389 nan 8.280 nan 0.000 0.533 23 T N -2.606 111.979 114.554 0.052 0.000 2.964 23 T HA 0.049 4.399 4.350 -0.000 0.000 0.249 23 T C 0.563 175.272 174.700 0.015 0.000 1.000 23 T CA -0.373 61.755 62.100 0.046 0.000 0.992 23 T CB 0.241 69.169 68.868 0.099 0.000 1.087 23 T HN -0.124 nan 8.240 nan 0.000 0.489 24 D N 2.706 123.117 120.400 0.018 0.000 2.406 24 D HA 0.469 5.109 4.640 -0.000 0.000 0.234 24 D C 0.305 176.607 176.300 0.004 0.000 1.196 24 D CA 0.373 54.390 54.000 0.030 0.000 0.881 24 D CB 0.515 41.358 40.800 0.072 0.000 1.205 24 D HN 0.603 nan 8.370 nan 0.000 0.453 25 A N 2.316 125.150 122.820 0.022 0.000 2.450 25 A HA 0.373 4.693 4.320 -0.000 0.000 0.255 25 A C -2.157 175.442 177.584 0.026 0.000 1.096 25 A CA -1.123 50.924 52.037 0.017 0.000 0.778 25 A CB -0.070 18.947 19.000 0.028 0.000 1.031 25 A HN 0.309 nan 8.150 nan 0.000 0.494 26 P HA 0.176 nan 4.420 nan 0.000 0.261 26 P C 1.082 178.415 177.300 0.056 0.000 1.183 26 P CA 2.075 65.180 63.100 0.010 0.000 0.761 26 P CB 0.503 32.204 31.700 0.001 0.000 0.785 27 G N 2.797 111.650 108.800 0.088 0.000 2.179 27 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 27 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 27 G C 1.304 176.337 174.900 0.222 0.000 0.977 27 G CA 0.603 45.793 45.100 0.150 0.000 0.641 27 G HN 0.559 nan 8.290 nan 0.000 0.533 28 S N -1.198 114.612 115.700 0.183 0.000 2.383 28 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 28 S C 1.870 176.612 174.600 0.238 0.000 1.026 28 S CA 1.434 59.738 58.200 0.172 0.000 0.981 28 S CB -0.468 62.799 63.200 0.112 0.000 0.818 28 S HN 0.778 nan 8.310 nan 0.000 0.472 29 W N 1.770 123.120 121.300 0.083 0.000 2.358 29 W HA -0.122 4.538 4.660 -0.000 0.000 0.303 29 W C 1.891 178.481 176.519 0.119 0.000 1.208 29 W CA 1.019 58.414 57.345 0.084 0.000 1.274 29 W CB -0.790 28.707 29.460 0.061 0.000 1.138 29 W HN 0.374 nan 8.180 nan 0.000 0.515 30 F N 2.314 122.462 119.950 0.330 0.000 2.069 30 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 30 F C 2.111 177.967 175.800 0.093 0.000 1.113 30 F CA 2.615 60.730 58.000 0.192 0.000 1.214 30 F CB -0.846 38.226 39.000 0.120 0.000 0.978 30 F HN -0.273 nan 8.300 nan 0.000 0.474 31 D N -0.884 119.582 120.400 0.111 0.000 2.133 31 D HA -0.253 4.387 4.640 -0.000 0.000 0.195 31 D C 2.330 178.553 176.300 -0.128 0.000 0.997 31 D CA 1.682 55.660 54.000 -0.037 0.000 0.840 31 D CB -0.804 40.044 40.800 0.080 0.000 0.947 31 D HN 0.498 nan 8.370 nan 0.000 0.452 32 H N 0.490 119.469 119.070 -0.153 0.000 2.321 32 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 32 H C 1.906 177.061 175.328 -0.287 0.000 1.087 32 H CA 2.393 58.306 56.048 -0.224 0.000 1.319 32 H CB 0.104 29.692 29.762 -0.291 0.000 1.379 32 H HN 0.233 nan 8.280 nan 0.000 0.501 33 T N -1.948 112.395 114.554 -0.351 0.000 2.915 33 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 33 T C 2.324 176.741 174.700 -0.472 0.000 1.071 33 T CA 1.203 63.045 62.100 -0.430 0.000 1.132 33 T CB -0.468 68.219 68.868 -0.302 0.000 0.878 33 T HN 0.146 nan 8.240 nan 0.000 0.479 34 S N 1.287 116.676 115.700 -0.518 0.000 2.382 34 S HA 0.066 4.536 4.470 -0.000 0.000 0.228 34 S C 2.372 176.773 174.600 -0.331 0.000 1.027 34 S CA 1.111 59.031 58.200 -0.465 0.000 0.991 34 S CB -1.037 61.859 63.200 -0.507 0.000 0.823 34 S HN 0.788 nan 8.310 nan 0.000 0.469 35 G N 1.153 109.749 108.800 -0.341 0.000 2.421 35 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 35 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 35 G C 1.457 176.181 174.900 -0.294 0.000 1.171 35 G CA 0.994 45.921 45.100 -0.288 0.000 0.775 35 G HN 0.422 nan 8.290 nan 0.000 0.543 36 V N 0.943 120.618 119.914 -0.398 0.000 2.343 36 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 36 V C 2.915 178.878 176.094 -0.218 0.000 1.051 36 V CA 1.475 63.586 62.300 -0.315 0.000 1.036 36 V CB -0.408 31.197 31.823 -0.364 0.000 0.654 36 V HN 0.336 nan 8.190 nan 0.000 0.451 37 L N -0.379 120.705 121.223 -0.231 0.000 2.093 37 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 37 L C 2.539 179.343 176.870 -0.111 0.000 1.085 37 L CA 1.540 56.287 54.840 -0.155 0.000 0.755 37 L CB -0.586 41.375 42.059 -0.163 0.000 0.904 37 L HN 0.390 nan 8.230 nan 0.000 0.435 38 E N -0.293 119.829 120.200 -0.130 0.000 2.204 38 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 38 E C 2.028 178.582 176.600 -0.077 0.000 0.989 38 E CA 1.320 57.663 56.400 -0.095 0.000 0.824 38 E CB -0.063 29.576 29.700 -0.102 0.000 0.756 38 E HN 0.473 nan 8.360 nan 0.000 0.477 39 S N 0.302 115.948 115.700 -0.090 0.000 2.650 39 S HA 0.055 4.525 4.470 -0.000 0.000 0.219 39 S C 0.769 175.339 174.600 -0.049 0.000 0.960 39 S CA -0.414 57.744 58.200 -0.070 0.000 0.925 39 S CB -0.067 63.083 63.200 -0.083 0.000 0.775 39 S HN -0.108 nan 8.310 nan 0.000 0.525 40 V N 2.509 122.397 119.914 -0.044 0.000 2.775 40 V HA 0.119 4.239 4.120 -0.000 0.000 0.299 40 V C 1.324 177.414 176.094 -0.007 0.000 1.062 40 V CA -0.186 62.102 62.300 -0.021 0.000 1.063 40 V CB 0.840 32.654 31.823 -0.014 0.000 0.994 40 V HN 0.496 nan 8.190 nan 0.000 0.483 41 E N 1.460 121.664 120.200 0.008 0.000 2.516 41 E HA -0.098 4.252 4.350 -0.000 0.000 0.206 41 E C -0.446 176.168 176.600 0.023 0.000 1.107 41 E CA 0.433 56.843 56.400 0.018 0.000 0.903 41 E CB -0.332 29.388 29.700 0.033 0.000 0.838 41 E HN 0.898 nan 8.360 nan 0.000 0.574 42 D N -1.819 118.592 120.400 0.018 0.000 10.484 42 D HA -0.141 4.499 4.640 -0.000 0.000 0.318 42 D C 0.739 177.063 176.300 0.039 0.000 3.002 42 D CA 1.073 55.085 54.000 0.020 0.000 2.679 42 D CB -0.580 40.229 40.800 0.014 0.000 1.149 42 D HN 0.256 nan 8.370 nan 0.000 0.891 43 G N 1.052 109.873 108.800 0.035 0.000 2.212 43 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.266 43 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.266 43 G C 0.528 175.467 174.900 0.065 0.000 0.978 43 G CA 0.693 45.826 45.100 0.056 0.000 0.632 43 G HN 0.799 nan 8.290 nan 0.000 0.537 44 T N 3.265 117.843 114.554 0.039 0.000 2.794 44 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 44 T C -2.144 172.488 174.700 -0.114 0.000 0.949 44 T CA -0.565 61.531 62.100 -0.006 0.000 1.101 44 T CB 1.665 70.551 68.868 0.030 0.000 0.905 44 T HN 0.080 nan 8.240 nan 0.000 0.516 45 P HA 0.094 nan 4.420 nan 0.000 0.267 45 P C 0.691 177.934 177.300 -0.095 0.000 1.205 45 P CA -0.182 62.763 63.100 -0.259 0.000 0.765 45 P CB 0.574 31.995 31.700 -0.465 0.000 0.828 46 V N 1.832 121.747 119.914 0.002 0.000 3.539 46 V HA 0.371 4.491 4.120 -0.000 0.000 0.262 46 V C 0.214 176.412 176.094 0.173 0.000 1.381 46 V CA 0.452 62.831 62.300 0.132 0.000 1.060 46 V CB 0.045 31.993 31.823 0.208 0.000 0.842 46 V HN 0.319 nan 8.190 nan 0.000 0.445 47 L N 1.412 122.646 121.223 0.019 0.000 2.464 47 L HA 0.890 5.230 4.340 -0.000 0.000 0.266 47 L C -1.099 175.712 176.870 -0.099 0.000 0.965 47 L CA -0.304 54.425 54.840 -0.185 0.000 0.833 47 L CB 2.051 43.862 42.059 -0.415 0.000 1.296 47 L HN 0.306 nan 8.230 nan 0.000 0.405 48 A N 5.741 128.459 122.820 -0.169 0.000 2.356 48 A HA 0.778 5.098 4.320 -0.000 0.000 0.310 48 A C -1.468 176.061 177.584 -0.093 0.000 1.075 48 A CA -0.462 51.516 52.037 -0.097 0.000 0.746 48 A CB 1.681 20.602 19.000 -0.131 0.000 1.221 48 A HN 0.708 nan 8.150 nan 0.000 0.443 49 I N 1.571 122.130 120.570 -0.017 0.000 2.769 49 I HA 0.675 4.845 4.170 -0.000 0.000 0.298 49 I C 0.416 176.562 176.117 0.049 0.000 1.128 49 I CA -0.688 60.599 61.300 -0.022 0.000 1.031 49 I CB 2.079 40.034 38.000 -0.076 0.000 1.235 49 I HN 0.767 nan 8.210 nan 0.000 0.423 50 G N 5.763 114.609 108.800 0.076 0.000 2.403 50 G HA2 0.492 4.452 3.960 -0.000 0.000 0.259 50 G HA3 0.492 4.452 3.960 -0.000 0.000 0.259 50 G C -0.274 174.768 174.900 0.237 0.000 1.244 50 G CA -0.326 44.862 45.100 0.147 0.000 0.849 50 G HN 0.619 nan 8.290 nan 0.000 0.532 51 V N 0.662 120.734 119.914 0.263 0.000 3.234 51 V HA 0.482 4.602 4.120 -0.000 0.000 0.317 51 V C 1.487 177.790 176.094 0.348 0.000 1.081 51 V CA -0.397 62.117 62.300 0.357 0.000 1.037 51 V CB 1.458 33.468 31.823 0.312 0.000 1.148 51 V HN 0.856 nan 8.190 nan 0.000 0.453 52 E N 1.075 121.500 120.200 0.375 0.000 2.108 52 E HA -0.280 4.070 4.350 -0.000 0.000 0.203 52 E C 2.078 178.687 176.600 0.015 0.000 1.022 52 E CA 2.518 58.953 56.400 0.058 0.000 0.823 52 E CB -0.174 29.581 29.700 0.091 0.000 0.744 52 E HN 1.032 nan 8.360 nan 0.000 0.456 53 S N -1.759 113.978 115.700 0.061 0.000 2.447 53 S HA -0.002 4.468 4.470 -0.000 0.000 0.233 53 S C 1.638 176.249 174.600 0.018 0.000 1.006 53 S CA 1.088 59.298 58.200 0.016 0.000 0.957 53 S CB 0.349 63.541 63.200 -0.013 0.000 0.773 53 S HN 0.572 nan 8.310 nan 0.000 0.507 54 G N 0.329 109.165 108.800 0.059 0.000 2.231 54 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.206 54 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.206 54 G C -0.292 174.654 174.900 0.077 0.000 0.996 54 G CA 0.007 45.148 45.100 0.067 0.000 0.645 54 G HN 0.513 nan 8.290 nan 0.000 0.498 55 D N 0.797 121.239 120.400 0.070 0.000 2.398 55 D HA 0.673 5.313 4.640 -0.000 0.000 0.247 55 D C 0.667 177.080 176.300 0.188 0.000 1.227 55 D CA 0.983 55.040 54.000 0.096 0.000 0.980 55 D CB 1.245 42.045 40.800 -0.000 0.000 1.106 55 D HN 0.836 nan 8.370 nan 0.000 0.493 56 A N 0.199 123.153 122.820 0.223 0.000 2.401 56 A HA 0.679 4.999 4.320 -0.000 0.000 0.310 56 A C -0.352 177.301 177.584 0.115 0.000 1.075 56 A CA -0.765 51.367 52.037 0.157 0.000 0.746 56 A CB 0.845 19.892 19.000 0.078 0.000 1.277 56 A HN 0.511 nan 8.150 nan 0.000 0.425 57 I N -0.513 120.053 120.570 -0.007 0.000 2.607 57 I HA 0.868 5.037 4.170 -0.000 0.000 0.305 57 I C -0.858 175.110 176.117 -0.250 0.000 0.995 57 I CA -1.054 60.106 61.300 -0.233 0.000 1.148 57 I CB 1.788 39.595 38.000 -0.321 0.000 1.323 57 I HN 0.256 nan 8.210 nan 0.000 0.461 58 V N 3.796 123.450 119.914 -0.433 0.000 2.769 58 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 58 V C -0.706 175.037 176.094 -0.585 0.000 1.061 58 V CA -0.400 61.695 62.300 -0.341 0.000 0.931 58 V CB 1.774 33.446 31.823 -0.251 0.000 1.010 58 V HN 0.596 nan 8.190 nan 0.000 0.433 59 F N 1.215 121.073 119.950 -0.154 0.000 2.593 59 F HA 0.641 5.167 4.527 -0.000 0.000 0.320 59 F C 0.062 175.803 175.800 -0.098 0.000 1.060 59 F CA -0.970 56.957 58.000 -0.121 0.000 0.940 59 F CB 1.613 40.543 39.000 -0.116 0.000 1.268 59 F HN 0.690 nan 8.300 nan 0.000 0.475 60 D N -0.636 119.837 120.400 0.122 0.000 2.478 60 D HA 0.239 4.879 4.640 -0.000 0.000 0.263 60 D C 0.646 176.998 176.300 0.088 0.000 1.153 60 D CA -0.805 53.230 54.000 0.059 0.000 1.038 60 D CB 0.555 41.369 40.800 0.023 0.000 1.120 60 D HN 0.611 nan 8.370 nan 0.000 0.564 61 K N -0.560 119.874 120.400 0.057 0.000 2.360 61 K HA -0.166 4.154 4.320 -0.000 0.000 0.201 61 K C 0.199 176.818 176.600 0.031 0.000 1.046 61 K CA 1.239 57.554 56.287 0.047 0.000 0.940 61 K CB -0.644 31.864 32.500 0.012 0.000 0.748 61 K HN 0.383 nan 8.250 nan 0.000 0.465 62 N N 0.507 119.229 118.700 0.036 0.000 2.279 62 N HA 0.225 4.965 4.740 -0.000 0.000 0.226 62 N C -0.505 175.029 175.510 0.040 0.000 1.126 62 N CA 0.237 53.301 53.050 0.023 0.000 0.846 62 N CB 0.895 39.393 38.487 0.018 0.000 1.050 62 N HN 0.341 nan 8.380 nan 0.000 0.502 63 A N 0.730 123.588 122.820 0.063 0.000 2.826 63 A HA -0.279 4.041 4.320 -0.000 0.000 0.274 63 A C 0.323 178.040 177.584 0.222 0.000 1.443 63 A CA 0.897 52.979 52.037 0.075 0.000 0.833 63 A CB -1.899 17.080 19.000 -0.035 0.000 1.023 63 A HN 0.578 nan 8.150 nan 0.000 0.600 64 Q N -0.611 119.305 119.800 0.192 0.000 2.271 64 Q HA 0.508 4.848 4.340 -0.000 0.000 0.258 64 Q C 0.300 176.340 176.000 0.067 0.000 0.936 64 Q CA -0.845 55.035 55.803 0.127 0.000 0.909 64 Q CB 0.778 29.544 28.738 0.046 0.000 1.253 64 Q HN 0.570 nan 8.270 nan 0.000 0.440 65 R N 3.860 124.310 120.500 -0.083 0.000 2.491 65 R HA 0.206 4.546 4.340 -0.000 0.000 0.283 65 R C -0.686 175.441 176.300 -0.289 0.000 1.072 65 R CA 0.020 55.856 56.100 -0.439 0.000 1.048 65 R CB 0.416 30.410 30.300 -0.509 0.000 0.983 65 R HN 0.604 nan 8.270 nan 0.000 0.450 66 I N 5.416 125.787 120.570 -0.332 0.000 2.315 66 I HA 0.038 4.208 4.170 -0.000 0.000 0.291 66 I C 0.951 176.946 176.117 -0.202 0.000 1.006 66 I CA -0.252 60.927 61.300 -0.201 0.000 1.265 66 I CB 1.821 39.714 38.000 -0.179 0.000 1.387 66 I HN 0.561 nan 8.210 nan 0.000 0.475 67 V N 6.579 126.414 119.914 -0.132 0.000 2.825 67 V HA 0.371 4.491 4.120 -0.000 0.000 0.246 67 V C 0.725 176.791 176.094 -0.047 0.000 1.068 67 V CA 0.905 63.134 62.300 -0.118 0.000 1.088 67 V CB 0.547 32.313 31.823 -0.095 0.000 0.733 67 V HN 0.763 nan 8.190 nan 0.000 0.468 68 A N -0.565 122.255 122.820 0.000 0.000 2.427 68 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 68 A C -1.761 175.901 177.584 0.130 0.000 1.036 68 A CA -0.424 51.640 52.037 0.045 0.000 0.701 68 A CB 1.329 20.342 19.000 0.021 0.000 1.250 68 A HN 0.547 nan 8.150 nan 0.000 0.412 69 Y N 1.880 122.163 120.300 -0.030 0.000 2.287 69 Y HA 0.377 4.927 4.550 -0.000 0.000 0.321 69 Y C -0.462 175.429 175.900 -0.014 0.000 1.173 69 Y CA -0.429 57.657 58.100 -0.024 0.000 1.124 69 Y CB 1.294 39.735 38.460 -0.031 0.000 1.201 69 Y HN 0.707 nan 8.280 nan 0.000 0.421 70 K N 4.112 124.328 120.400 -0.307 0.000 2.382 70 K HA 0.013 4.333 4.320 -0.000 0.000 0.275 70 K C -0.008 176.457 176.600 -0.226 0.000 1.009 70 K CA -0.125 56.032 56.287 -0.217 0.000 0.970 70 K CB 0.604 32.982 32.500 -0.203 0.000 0.934 70 K HN 0.750 nan 8.250 nan 0.000 0.479 71 E N 2.901 123.067 120.200 -0.057 0.000 2.829 71 E HA -0.190 4.160 4.350 -0.000 0.000 0.264 71 E C -0.812 175.776 176.600 -0.021 0.000 0.922 71 E CA 0.900 57.305 56.400 0.007 0.000 0.960 71 E CB 0.458 30.166 29.700 0.014 0.000 0.918 71 E HN 0.361 nan 8.360 nan 0.000 0.497 72 K N 2.764 123.202 120.400 0.064 0.000 2.535 72 K HA 0.306 4.626 4.320 -0.000 0.000 0.251 72 K C -1.634 175.023 176.600 0.095 0.000 0.942 72 K CA -0.642 55.683 56.287 0.064 0.000 0.798 72 K CB 1.725 34.280 32.500 0.093 0.000 1.267 72 K HN 0.447 nan 8.250 nan 0.000 0.434 73 S N 1.359 117.096 115.700 0.062 0.000 2.621 73 S HA 0.694 5.164 4.470 -0.000 0.000 0.302 73 S C -1.205 173.429 174.600 0.057 0.000 1.093 73 S CA -0.733 57.504 58.200 0.061 0.000 1.017 73 S CB 1.914 65.141 63.200 0.044 0.000 1.077 73 S HN 0.352 nan 8.310 nan 0.000 0.517 74 V N 1.833 121.781 119.914 0.057 0.000 2.711 74 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 74 V C -0.590 175.529 176.094 0.041 0.000 1.097 74 V CA -0.802 61.528 62.300 0.049 0.000 0.906 74 V CB 1.982 33.840 31.823 0.059 0.000 1.015 74 V HN 0.790 nan 8.190 nan 0.000 0.427 75 K N 3.028 123.446 120.400 0.030 0.000 2.213 75 K HA 0.822 5.142 4.320 -0.000 0.000 0.270 75 K C 0.032 176.643 176.600 0.017 0.000 1.002 75 K CA -0.182 56.118 56.287 0.021 0.000 0.868 75 K CB 1.618 34.127 32.500 0.015 0.000 1.093 75 K HN 0.910 nan 8.250 nan 0.000 0.454 76 A N 2.725 125.552 122.820 0.012 0.000 2.239 76 A HA 0.183 4.503 4.320 -0.000 0.000 0.303 76 A C 0.836 178.416 177.584 -0.007 0.000 1.114 76 A CA -0.272 51.767 52.037 0.005 0.000 0.871 76 A CB 0.353 19.352 19.000 -0.001 0.000 1.201 76 A HN 0.975 nan 8.150 nan 0.000 0.506 77 E N -0.671 119.522 120.200 -0.012 0.000 2.204 77 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 77 E C 0.620 177.200 176.600 -0.034 0.000 0.989 77 E CA 1.307 57.697 56.400 -0.017 0.000 0.824 77 E CB -0.175 29.518 29.700 -0.013 0.000 0.756 77 E HN 0.603 nan 8.360 nan 0.000 0.477 78 D N 0.458 120.827 120.400 -0.052 0.000 2.309 78 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 78 D C 1.523 177.797 176.300 -0.044 0.000 0.968 78 D CA 1.644 55.601 54.000 -0.072 0.000 0.882 78 D CB -0.143 40.599 40.800 -0.097 0.000 0.918 78 D HN 0.446 nan 8.370 nan 0.000 0.503 79 G N -0.525 108.259 108.800 -0.027 0.000 2.241 79 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 79 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 79 G C 0.469 175.363 174.900 -0.010 0.000 0.998 79 G CA 0.735 45.825 45.100 -0.016 0.000 0.621 79 G HN 0.709 nan 8.290 nan 0.000 0.519 80 S N -0.196 115.495 115.700 -0.015 0.000 2.593 80 S HA 0.679 5.149 4.470 -0.000 0.000 0.269 80 S C 0.276 174.881 174.600 0.008 0.000 1.334 80 S CA 0.131 58.327 58.200 -0.006 0.000 1.015 80 S CB 2.106 65.297 63.200 -0.015 0.000 0.912 80 S HN 1.930 nan 8.310 nan 0.000 0.541 81 V N -0.658 119.268 119.914 0.019 0.000 2.735 81 V HA 0.885 5.005 4.120 -0.000 0.000 0.310 81 V C -0.260 175.865 176.094 0.051 0.000 1.061 81 V CA -0.597 61.723 62.300 0.033 0.000 0.913 81 V CB 1.407 33.248 31.823 0.031 0.000 1.005 81 V HN 1.198 nan 8.190 nan 0.000 0.428 82 S N 3.261 119.002 115.700 0.069 0.000 2.501 82 S HA 0.921 5.391 4.470 -0.000 0.000 0.301 82 S C -0.630 174.026 174.600 0.094 0.000 1.096 82 S CA -0.695 57.567 58.200 0.103 0.000 1.063 82 S CB 1.636 64.921 63.200 0.141 0.000 1.042 82 S HN 1.289 nan 8.310 nan 0.000 0.494 83 V N 1.986 121.959 119.914 0.099 0.000 2.789 83 V HA 0.681 4.800 4.120 -0.000 0.000 0.311 83 V C -0.783 175.362 176.094 0.085 0.000 1.073 83 V CA -0.711 61.642 62.300 0.089 0.000 0.921 83 V CB 1.864 33.732 31.823 0.074 0.000 1.009 83 V HN 0.875 nan 8.190 nan 0.000 0.426 84 V N 3.624 123.603 119.914 0.108 0.000 2.638 84 V HA 0.652 4.772 4.120 -0.000 0.000 0.306 84 V C -0.642 175.571 176.094 0.198 0.000 1.052 84 V CA -0.431 61.924 62.300 0.092 0.000 0.885 84 V CB 1.769 33.600 31.823 0.014 0.000 0.999 84 V HN 0.962 nan 8.190 nan 0.000 0.424 85 Q N 3.072 122.961 119.800 0.148 0.000 2.280 85 Q HA 0.626 4.966 4.340 -0.000 0.000 0.259 85 Q C -2.301 173.776 176.000 0.128 0.000 0.964 85 Q CA -0.344 55.573 55.803 0.189 0.000 0.844 85 Q CB 2.581 31.385 28.738 0.111 0.000 1.334 85 Q HN 0.583 nan 8.270 nan 0.000 0.423 86 V N 3.272 123.283 119.914 0.161 0.000 2.459 86 V HA 0.560 4.680 4.120 -0.000 0.000 0.295 86 V C -0.612 175.530 176.094 0.080 0.000 1.029 86 V CA -0.536 61.812 62.300 0.081 0.000 0.874 86 V CB 1.709 33.547 31.823 0.026 0.000 0.985 86 V HN 0.784 nan 8.190 nan 0.000 0.438 87 E N 3.869 124.113 120.200 0.073 0.000 2.278 87 E HA 0.381 4.731 4.350 -0.000 0.000 0.272 87 E C -0.036 176.620 176.600 0.095 0.000 0.890 87 E CA -0.567 55.876 56.400 0.070 0.000 0.770 87 E CB 1.065 30.805 29.700 0.067 0.000 1.212 87 E HN 0.739 nan 8.360 nan 0.000 0.415 88 N N 3.342 122.083 118.700 0.067 0.000 2.747 88 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 88 N C 0.487 176.051 175.510 0.088 0.000 1.107 88 N CA 2.088 55.191 53.050 0.089 0.000 0.707 88 N CB -1.133 37.431 38.487 0.129 0.000 1.054 88 N HN 0.949 nan 8.380 nan 0.000 0.555 89 G N -2.910 105.857 108.800 -0.055 0.000 2.176 89 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 89 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 89 G C 0.013 174.544 174.900 -0.614 0.000 0.979 89 G CA 0.422 45.330 45.100 -0.319 0.000 0.641 89 G HN 0.437 nan 8.290 nan 0.000 0.530 90 F N -0.292 119.631 119.950 -0.046 0.000 2.576 90 F HA 0.684 5.211 4.527 -0.000 0.000 0.313 90 F C 0.542 176.321 175.800 -0.034 0.000 1.078 90 F CA -1.084 56.890 58.000 -0.043 0.000 0.921 90 F CB 1.729 40.716 39.000 -0.022 0.000 1.232 90 F HN 0.082 nan 8.300 nan 0.000 0.459 91 M N 2.818 122.500 119.600 0.137 0.000 2.269 91 M HA 0.086 4.566 4.480 -0.000 0.000 0.350 91 M C 0.269 176.624 176.300 0.092 0.000 1.429 91 M CA 0.316 55.657 55.300 0.069 0.000 1.063 91 M CB 0.765 33.383 32.600 0.030 0.000 1.841 91 M HN 0.695 nan 8.290 nan 0.000 0.455 92 K N 2.555 122.999 120.400 0.073 0.000 2.335 92 K HA 0.250 4.570 4.320 -0.000 0.000 0.195 92 K C -0.432 176.202 176.600 0.055 0.000 1.058 92 K CA 0.903 57.229 56.287 0.065 0.000 0.988 92 K CB 0.763 33.302 32.500 0.064 0.000 0.880 92 K HN 0.737 nan 8.250 nan 0.000 0.513 93 Q N -1.125 118.708 119.800 0.055 0.000 2.309 93 Q HA 0.562 4.902 4.340 -0.000 0.000 0.273 93 Q C -0.743 175.282 176.000 0.041 0.000 1.040 93 Q CA -0.568 55.267 55.803 0.054 0.000 0.834 93 Q CB 2.492 31.267 28.738 0.061 0.000 1.345 93 Q HN 0.248 nan 8.270 nan 0.000 0.414 94 G N 1.305 110.135 108.800 0.050 0.000 2.302 94 G HA2 0.027 3.987 3.960 -0.000 0.000 0.276 94 G HA3 0.027 3.987 3.960 -0.000 0.000 0.276 94 G C -1.699 173.239 174.900 0.064 0.000 1.316 94 G CA -0.643 44.468 45.100 0.019 0.000 0.988 94 G HN 0.812 nan 8.290 nan 0.000 0.479 95 H N -0.665 118.425 119.070 0.034 0.000 2.949 95 H HA 0.727 5.283 4.556 -0.000 0.000 0.356 95 H C -0.362 174.979 175.328 0.022 0.000 1.212 95 H CA -0.922 55.146 56.048 0.034 0.000 1.136 95 H CB 1.163 30.950 29.762 0.041 0.000 1.869 95 H HN 0.692 nan 8.280 nan 0.000 0.556 96 R N 0.124 120.716 120.500 0.154 0.000 2.582 96 R HA 0.452 4.792 4.340 -0.000 0.000 0.271 96 R C 0.343 176.723 176.300 0.134 0.000 1.078 96 R CA 0.660 56.800 56.100 0.067 0.000 1.127 96 R CB 0.760 31.101 30.300 0.068 0.000 1.038 96 R HN 1.007 nan 8.270 nan 0.000 0.500 97 G N 1.326 110.107 108.800 -0.032 0.000 2.447 97 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 97 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 97 G C -1.475 173.336 174.900 -0.148 0.000 1.261 97 G CA -0.905 44.154 45.100 -0.068 0.000 1.000 97 G HN 0.573 nan 8.290 nan 0.000 0.515 98 W N 0.385 121.751 121.300 0.110 0.000 2.253 98 W HA 0.543 5.203 4.660 -0.000 0.000 0.322 98 W C 1.533 178.105 176.519 0.088 0.000 1.342 98 W CA -0.454 56.937 57.345 0.077 0.000 1.218 98 W CB 0.535 30.047 29.460 0.087 0.000 1.205 98 W HN 0.401 nan 8.180 nan 0.000 0.551 99 L N 3.844 125.202 121.223 0.224 0.000 2.607 99 L HA 0.204 4.544 4.340 -0.000 0.000 0.228 99 L C 0.072 177.027 176.870 0.143 0.000 1.123 99 L CA 0.045 54.934 54.840 0.082 0.000 0.890 99 L CB -0.460 41.562 42.059 -0.062 0.000 1.103 99 L HN 0.155 nan 8.230 nan 0.000 0.468 100 V N -0.816 119.224 119.914 0.209 0.000 2.789 100 V HA 0.217 4.337 4.120 -0.000 0.000 0.311 100 V C -0.899 175.263 176.094 0.115 0.000 1.073 100 V CA -0.864 61.513 62.300 0.128 0.000 0.921 100 V CB 2.806 34.677 31.823 0.081 0.000 1.009 100 V HN -0.057 nan 8.190 nan 0.000 0.426 101 D N 2.940 123.381 120.400 0.070 0.000 2.339 101 D HA 0.268 4.908 4.640 -0.000 0.000 0.256 101 D C 0.596 176.885 176.300 -0.019 0.000 1.214 101 D CA 0.347 54.378 54.000 0.053 0.000 0.877 101 D CB 0.911 41.744 40.800 0.055 0.000 1.111 101 D HN 0.426 nan 8.370 nan 0.000 0.478 102 L N 2.512 123.707 121.223 -0.047 0.000 2.575 102 L HA 0.089 4.429 4.340 -0.000 0.000 0.228 102 L C 2.061 178.898 176.870 -0.055 0.000 1.075 102 L CA 0.471 55.236 54.840 -0.125 0.000 0.867 102 L CB 0.063 41.953 42.059 -0.282 0.000 1.097 102 L HN 0.480 nan 8.230 nan 0.000 0.485 103 T N -3.561 111.012 114.554 0.032 0.000 3.014 103 T HA 0.379 4.729 4.350 -0.000 0.000 0.250 103 T C 1.299 176.011 174.700 0.020 0.000 1.060 103 T CA 0.447 62.587 62.100 0.067 0.000 1.040 103 T CB 0.522 69.532 68.868 0.237 0.000 0.971 103 T HN 0.365 nan 8.240 nan 0.000 0.497 104 G N 3.083 111.908 108.800 0.041 0.000 2.574 104 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.286 104 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.286 104 G C 0.487 175.449 174.900 0.103 0.000 1.212 104 G CA 0.383 45.512 45.100 0.048 0.000 0.979 104 G HN 0.814 nan 8.290 nan 0.000 0.557 105 E N -0.091 120.157 120.200 0.080 0.000 2.463 105 E HA 0.366 4.716 4.350 -0.000 0.000 0.193 105 E C 1.139 177.720 176.600 -0.030 0.000 1.041 105 E CA -0.315 56.119 56.400 0.056 0.000 0.879 105 E CB 0.274 30.031 29.700 0.096 0.000 0.997 105 E HN 0.416 nan 8.360 nan 0.000 0.478 106 L N 3.218 124.460 121.223 0.031 0.000 2.389 106 L HA 0.215 4.555 4.340 -0.000 0.000 0.265 106 L C -0.308 176.666 176.870 0.175 0.000 1.167 106 L CA -0.622 54.270 54.840 0.087 0.000 1.045 106 L CB 0.557 42.666 42.059 0.085 0.000 1.351 106 L HN 0.121 nan 8.230 nan 0.000 0.419 107 V N -0.189 119.775 119.914 0.083 0.000 2.994 107 V HA 0.881 5.001 4.120 -0.000 0.000 0.318 107 V C 0.819 176.955 176.094 0.071 0.000 1.085 107 V CA 0.047 62.410 62.300 0.104 0.000 0.998 107 V CB 1.438 33.304 31.823 0.072 0.000 1.063 107 V HN 0.732 nan 8.190 nan 0.000 0.447 108 G N 0.327 109.163 108.800 0.060 0.000 2.160 108 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 108 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 108 G C 0.110 174.997 174.900 -0.022 0.000 1.022 108 G CA 0.123 45.236 45.100 0.021 0.000 0.741 108 G HN 1.146 nan 8.290 nan 0.000 0.508 109 C N -0.195 119.070 119.300 -0.058 0.000 2.345 109 C HA 0.833 5.292 4.460 -0.000 0.000 0.370 109 C C 0.977 175.825 174.990 -0.235 0.000 1.209 109 C CA -0.203 58.726 59.018 -0.150 0.000 2.133 109 C CB 1.923 29.525 27.740 -0.230 0.000 2.293 109 C HN 0.498 nan 8.230 nan 0.000 0.544 110 S N 1.687 117.250 115.700 -0.228 0.000 2.060 110 S HA 0.270 4.740 4.470 -0.000 0.000 0.156 110 S C -2.741 171.763 174.600 -0.161 0.000 1.690 110 S CA -0.420 57.661 58.200 -0.198 0.000 1.238 110 S CB 0.067 63.156 63.200 -0.184 0.000 1.150 110 S HN 0.583 nan 8.310 nan 0.000 0.437 111 P HA -0.060 nan 4.420 nan 0.000 0.260 111 P C 0.191 177.419 177.300 -0.119 0.000 1.172 111 P CA 0.110 62.971 63.100 -0.397 0.000 0.760 111 P CB 0.357 31.468 31.700 -0.981 0.000 0.773 112 V N 5.721 125.595 119.914 -0.067 0.000 2.557 112 V HA -0.059 4.061 4.120 -0.000 0.000 0.301 112 V C 1.210 177.293 176.094 -0.018 0.000 1.026 112 V CA 0.705 62.943 62.300 -0.104 0.000 1.137 112 V CB 0.779 32.427 31.823 -0.290 0.000 0.917 112 V HN 0.423 nan 8.190 nan 0.000 0.484 113 V N 6.280 126.203 119.914 0.015 0.000 3.125 113 V HA 0.658 4.778 4.120 -0.000 0.000 0.249 113 V C 0.737 176.840 176.094 0.014 0.000 1.113 113 V CA 1.226 63.538 62.300 0.019 0.000 1.106 113 V CB 0.265 32.090 31.823 0.003 0.000 0.768 113 V HN 1.356 nan 8.190 nan 0.000 0.468 114 A N -0.464 122.382 122.820 0.043 0.000 2.515 114 A HA 0.668 4.988 4.320 -0.000 0.000 0.292 114 A C -1.190 176.472 177.584 0.130 0.000 1.065 114 A CA -0.368 51.702 52.037 0.055 0.000 0.641 114 A CB 1.081 20.087 19.000 0.009 0.000 1.306 114 A HN 0.233 nan 8.150 nan 0.000 0.441 115 E N -0.295 119.990 120.200 0.141 0.000 2.272 115 E HA 0.711 5.061 4.350 -0.000 0.000 0.269 115 E C -2.079 174.695 176.600 0.290 0.000 0.877 115 E CA -0.447 56.071 56.400 0.196 0.000 0.755 115 E CB 1.712 31.454 29.700 0.070 0.000 1.192 115 E HN 0.960 nan 8.360 nan 0.000 0.422 116 F N 2.288 122.337 119.950 0.166 0.000 2.650 116 F HA 0.453 4.980 4.527 -0.000 0.000 0.310 116 F C 0.425 176.312 175.800 0.145 0.000 1.112 116 F CA 0.305 58.367 58.000 0.104 0.000 0.986 116 F CB 1.945 40.953 39.000 0.013 0.000 1.285 116 F HN 0.615 nan 8.300 nan 0.000 0.440 117 G N 2.698 111.029 108.800 -0.782 0.000 2.296 117 G HA2 0.120 4.080 3.960 -0.000 0.000 0.282 117 G HA3 0.120 4.080 3.960 -0.000 0.000 0.282 117 G C 1.180 175.893 174.900 -0.312 0.000 1.014 117 G CA 1.180 45.948 45.100 -0.553 0.000 0.812 117 G HN 2.422 nan 8.290 nan 0.000 0.508 118 G N -2.009 106.628 108.800 -0.271 0.000 2.157 118 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 118 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 118 G C 0.073 174.679 174.900 -0.491 0.000 0.979 118 G CA 0.751 45.640 45.100 -0.351 0.000 0.650 118 G HN 1.322 nan 8.290 nan 0.000 0.529 119 H N -0.233 118.770 119.070 -0.111 0.000 2.572 119 H HA 0.504 5.060 4.556 -0.000 0.000 0.359 119 H C 0.337 175.591 175.328 -0.124 0.000 1.134 119 H CA -0.655 55.251 56.048 -0.237 0.000 1.187 119 H CB 1.261 30.655 29.762 -0.612 0.000 1.597 119 H HN 0.221 nan 8.280 nan 0.000 0.524 120 R N 1.936 122.390 120.500 -0.078 0.000 2.349 120 R HA 0.307 4.647 4.340 -0.000 0.000 0.299 120 R C -0.846 175.379 176.300 -0.125 0.000 1.027 120 R CA -0.399 55.624 56.100 -0.129 0.000 0.958 120 R CB 0.856 30.877 30.300 -0.465 0.000 1.047 120 R HN 0.471 nan 8.270 nan 0.000 0.468 121 Y N 0.246 120.581 120.300 0.058 0.000 2.429 121 Y HA 0.457 5.007 4.550 -0.000 0.000 0.342 121 Y C 0.355 176.345 175.900 0.150 0.000 1.004 121 Y CA -0.767 57.422 58.100 0.148 0.000 1.075 121 Y CB 2.047 40.559 38.460 0.086 0.000 1.214 121 Y HN 0.623 nan 8.280 nan 0.000 0.455 122 A N 1.617 124.637 122.820 0.333 0.000 2.286 122 A HA 0.623 4.943 4.320 -0.000 0.000 0.286 122 A C 0.117 177.759 177.584 0.095 0.000 1.097 122 A CA -0.414 51.758 52.037 0.225 0.000 0.821 122 A CB 0.218 19.293 19.000 0.126 0.000 1.076 122 A HN 0.779 nan 8.150 nan 0.000 0.490 123 S N 0.290 116.000 115.700 0.017 0.000 2.652 123 S HA 0.821 5.291 4.470 -0.000 0.000 0.267 123 S C 0.728 175.310 174.600 -0.029 0.000 1.201 123 S CA 0.180 58.369 58.200 -0.019 0.000 0.996 123 S CB 0.600 63.764 63.200 -0.061 0.000 1.054 123 S HN 2.702 nan 8.310 nan 0.000 0.561 124 G N -0.050 108.740 108.800 -0.016 0.000 2.472 124 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.205 124 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.205 124 G C -0.699 174.199 174.900 -0.002 0.000 1.270 124 G CA -0.205 44.889 45.100 -0.009 0.000 0.974 124 G HN 1.125 nan 8.290 nan 0.000 0.542 125 M N 0.304 119.901 119.600 -0.005 0.000 2.300 125 M HA 0.681 5.161 4.480 -0.000 0.000 0.348 125 M C -0.657 175.638 176.300 -0.008 0.000 1.151 125 M CA -0.818 54.478 55.300 -0.006 0.000 1.046 125 M CB 1.692 34.291 32.600 -0.002 0.000 1.647 125 M HN 0.607 nan 8.290 nan 0.000 0.451 126 V N 6.763 126.671 119.914 -0.011 0.000 2.378 126 V HA 0.441 4.561 4.120 -0.000 0.000 0.288 126 V C -0.241 175.846 176.094 -0.012 0.000 1.016 126 V CA -0.593 61.700 62.300 -0.011 0.000 0.840 126 V CB 1.349 33.162 31.823 -0.018 0.000 0.994 126 V HN 0.794 nan 8.190 nan 0.000 0.431 127 I N 4.886 125.457 120.570 0.002 0.000 2.331 127 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 127 I C -0.404 175.724 176.117 0.019 0.000 0.998 127 I CA -0.601 60.708 61.300 0.015 0.000 1.267 127 I CB 1.922 39.939 38.000 0.028 0.000 1.386 127 I HN 0.286 nan 8.210 nan 0.000 0.476 128 V N 6.166 126.090 119.914 0.016 0.000 2.328 128 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 128 V C 0.130 176.290 176.094 0.111 0.000 1.021 128 V CA -0.033 62.286 62.300 0.032 0.000 0.838 128 V CB 1.203 32.977 31.823 -0.082 0.000 0.999 128 V HN 0.892 nan 8.190 nan 0.000 0.447 129 T N 2.895 117.557 114.554 0.180 0.000 2.587 129 T HA 0.881 5.231 4.350 -0.000 0.000 0.282 129 T C -0.275 174.532 174.700 0.178 0.000 1.018 129 T CA 0.298 62.496 62.100 0.163 0.000 1.120 129 T CB 1.597 70.521 68.868 0.094 0.000 1.538 129 T HN 1.651 nan 8.240 nan 0.000 0.480 130 G N 1.050 109.903 108.800 0.087 0.000 2.459 130 G HA2 0.216 4.176 3.960 -0.000 0.000 0.685 130 G HA3 0.216 4.176 3.960 -0.000 0.000 0.685 130 G C -1.492 173.410 174.900 0.004 0.000 1.303 130 G CA -0.414 44.700 45.100 0.023 0.000 0.907 130 G HN 0.640 nan 8.290 nan 0.000 0.632 131 K N 0.431 120.815 120.400 -0.027 0.000 2.358 131 K HA 0.731 5.051 4.320 -0.000 0.000 0.260 131 K C 0.488 177.056 176.600 -0.052 0.000 0.956 131 K CA 0.188 56.461 56.287 -0.023 0.000 0.834 131 K CB 1.275 33.765 32.500 -0.016 0.000 1.102 131 K HN 1.914 nan 8.250 nan 0.000 0.431 132 G N 1.986 110.759 108.800 -0.045 0.000 2.336 132 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.286 132 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.286 132 G C -0.421 174.457 174.900 -0.038 0.000 1.269 132 G CA -0.644 44.418 45.100 -0.062 0.000 0.873 132 G HN 0.502 nan 8.290 nan 0.000 0.494 133 N N 0.160 118.834 118.700 -0.043 0.000 2.290 133 N HA 0.039 4.778 4.740 -0.000 0.000 0.179 133 N C 1.148 176.679 175.510 0.034 0.000 1.016 133 N CA 0.820 53.868 53.050 -0.004 0.000 0.871 133 N CB -0.133 38.353 38.487 -0.002 0.000 0.987 133 N HN 0.374 nan 8.380 nan 0.000 0.431 134 S N 0.688 116.379 115.700 -0.015 0.000 2.546 134 S HA 0.200 4.670 4.470 -0.000 0.000 0.290 134 S C 0.813 175.565 174.600 0.254 0.000 1.262 134 S CA -0.411 57.841 58.200 0.086 0.000 1.083 134 S CB 0.467 63.518 63.200 -0.249 0.000 0.859 134 S HN 0.293 nan 8.310 nan 0.000 0.495 135 G N 2.615 111.630 108.800 0.358 0.000 2.380 135 G HA2 0.296 4.256 3.960 -0.000 0.000 0.262 135 G HA3 0.296 4.256 3.960 -0.000 0.000 0.262 135 G C 0.491 175.608 174.900 0.362 0.000 1.243 135 G CA -0.635 44.654 45.100 0.314 0.000 0.865 135 G HN 0.586 nan 8.290 nan 0.000 0.513 136 K N 1.152 121.714 120.400 0.269 0.000 2.103 136 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 136 K C 2.744 179.375 176.600 0.051 0.000 1.052 136 K CA 1.303 57.685 56.287 0.158 0.000 0.945 136 K CB -0.323 32.263 32.500 0.143 0.000 0.722 136 K HN 0.471 nan 8.250 nan 0.000 0.443 137 T N 1.496 116.116 114.554 0.110 0.000 2.684 137 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 137 T C -1.034 173.771 174.700 0.175 0.000 1.036 137 T CA 1.491 63.677 62.100 0.144 0.000 1.148 137 T CB -0.873 68.102 68.868 0.179 0.000 0.863 137 T HN 0.130 nan 8.240 nan 0.000 0.436 138 P HA 0.008 nan 4.420 nan 0.000 0.218 138 P C 1.673 178.965 177.300 -0.014 0.000 1.149 138 P CA 0.446 63.636 63.100 0.151 0.000 0.817 138 P CB -0.118 31.751 31.700 0.282 0.000 0.785 139 L N 0.471 121.609 121.223 -0.141 0.000 2.027 139 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 139 L C 2.120 178.768 176.870 -0.370 0.000 1.074 139 L CA 2.126 56.723 54.840 -0.405 0.000 0.745 139 L CB -1.228 40.318 42.059 -0.855 0.000 0.898 139 L HN -0.058 nan 8.230 nan 0.000 0.433 140 V N -2.724 117.013 119.914 -0.295 0.000 2.407 140 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 140 V C 2.532 178.372 176.094 -0.424 0.000 1.055 140 V CA 1.549 63.646 62.300 -0.339 0.000 1.049 140 V CB -1.258 30.392 31.823 -0.288 0.000 0.662 140 V HN 0.455 nan 8.190 nan 0.000 0.455 141 H N 0.891 119.819 119.070 -0.237 0.000 2.389 141 H HA 0.137 4.693 4.556 -0.000 0.000 0.299 141 H C 2.506 177.597 175.328 -0.394 0.000 1.081 141 H CA 1.829 57.709 56.048 -0.280 0.000 1.345 141 H CB -0.132 29.601 29.762 -0.049 0.000 1.393 141 H HN 0.586 nan 8.280 nan 0.000 0.520 142 A N 0.920 123.617 122.820 -0.206 0.000 1.898 142 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 142 A C 2.440 179.776 177.584 -0.413 0.000 1.181 142 A CA 0.937 52.818 52.037 -0.260 0.000 0.620 142 A CB -0.609 18.254 19.000 -0.228 0.000 0.819 142 A HN 0.258 nan 8.150 nan 0.000 0.442 143 L N 0.042 120.991 121.223 -0.456 0.000 2.141 143 L HA 0.041 4.381 4.340 -0.000 0.000 0.209 143 L C 2.379 178.900 176.870 -0.581 0.000 1.094 143 L CA 1.895 56.422 54.840 -0.521 0.000 0.763 143 L CB -0.925 40.863 42.059 -0.452 0.000 0.908 143 L HN 0.317 nan 8.230 nan 0.000 0.437 144 G N -1.266 107.121 108.800 -0.687 0.000 2.421 144 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.216 144 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.216 144 G C 1.509 175.934 174.900 -0.792 0.000 1.171 144 G CA 0.644 45.200 45.100 -0.907 0.000 0.775 144 G HN 0.400 nan 8.290 nan 0.000 0.543 145 E N 1.090 120.849 120.200 -0.734 0.000 2.077 145 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 145 E C 2.817 179.235 176.600 -0.303 0.000 0.989 145 E CA 1.176 57.427 56.400 -0.250 0.000 0.800 145 E CB -0.337 29.307 29.700 -0.094 0.000 0.746 145 E HN 0.274 nan 8.360 nan 0.000 0.452 146 A N 1.304 123.808 122.820 -0.527 0.000 1.877 146 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 146 A C 2.438 179.648 177.584 -0.623 0.000 1.186 146 A CA 1.245 52.778 52.037 -0.840 0.000 0.620 146 A CB -0.687 17.344 19.000 -1.615 0.000 0.822 146 A HN 0.301 nan 8.150 nan 0.000 0.443 147 L N -0.737 120.165 121.223 -0.536 0.000 2.217 147 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 147 L C 2.727 179.473 176.870 -0.206 0.000 1.107 147 L CA 0.748 55.378 54.840 -0.349 0.000 0.783 147 L CB -0.826 41.017 42.059 -0.360 0.000 0.919 147 L HN 0.497 nan 8.230 nan 0.000 0.442 148 G N -0.273 108.414 108.800 -0.189 0.000 2.422 148 G HA2 0.053 4.012 3.960 -0.000 0.000 0.218 148 G HA3 0.053 4.012 3.960 -0.000 0.000 0.218 148 G C 1.294 176.162 174.900 -0.053 0.000 1.146 148 G CA 0.894 45.946 45.100 -0.080 0.000 0.769 148 G HN 0.522 nan 8.290 nan 0.000 0.547 149 G N 0.517 109.279 108.800 -0.063 0.000 2.677 149 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.321 149 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.321 149 G C 1.266 176.172 174.900 0.010 0.000 1.181 149 G CA 1.044 46.137 45.100 -0.011 0.000 0.965 149 G HN 0.529 nan 8.290 nan 0.000 0.548 150 K N 1.411 121.821 120.400 0.016 0.000 2.296 150 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 150 K C 0.106 176.717 176.600 0.018 0.000 1.048 150 K CA 0.874 57.173 56.287 0.021 0.000 0.966 150 K CB 0.031 32.546 32.500 0.025 0.000 0.754 150 K HN 0.477 nan 8.250 nan 0.000 0.466 151 D N 1.086 121.494 120.400 0.013 0.000 2.268 151 D HA 0.165 4.805 4.640 -0.000 0.000 0.249 151 D C -0.206 176.102 176.300 0.014 0.000 1.008 151 D CA -0.294 53.716 54.000 0.016 0.000 0.939 151 D CB 1.276 42.084 40.800 0.014 0.000 1.170 151 D HN -0.149 nan 8.370 nan 0.000 0.468 152 K N 0.347 120.743 120.400 -0.006 0.000 2.168 152 K HA 0.242 4.562 4.320 -0.000 0.000 0.258 152 K C -0.338 176.230 176.600 -0.053 0.000 1.010 152 K CA -0.498 55.755 56.287 -0.057 0.000 0.929 152 K CB 0.606 33.025 32.500 -0.135 0.000 0.998 152 K HN 0.430 nan 8.250 nan 0.000 0.479 153 Y N -1.409 118.810 120.300 -0.135 0.000 2.457 153 Y HA 0.650 5.199 4.550 -0.000 0.000 0.333 153 Y C -0.566 175.202 175.900 -0.220 0.000 1.119 153 Y CA -1.465 56.533 58.100 -0.170 0.000 1.143 153 Y CB 0.973 39.343 38.460 -0.151 0.000 1.230 153 Y HN 0.484 nan 8.280 nan 0.000 0.469 154 A N 1.801 124.513 122.820 -0.179 0.000 2.301 154 A HA 0.667 4.987 4.320 -0.000 0.000 0.312 154 A C -0.548 176.998 177.584 -0.063 0.000 1.182 154 A CA -0.612 51.260 52.037 -0.275 0.000 0.826 154 A CB 0.270 19.060 19.000 -0.350 0.000 1.134 154 A HN 0.808 nan 8.150 nan 0.000 0.501 155 T N 2.087 116.588 114.554 -0.089 0.000 2.786 155 T HA 0.473 4.823 4.350 -0.000 0.000 0.283 155 T C -0.561 174.131 174.700 -0.013 0.000 0.992 155 T CA -0.251 61.854 62.100 0.008 0.000 0.954 155 T CB 1.045 69.960 68.868 0.079 0.000 0.934 155 T HN 0.395 nan 8.240 nan 0.000 0.440 156 V N 5.178 125.103 119.914 0.019 0.000 2.350 156 V HA 0.441 4.561 4.120 -0.000 0.000 0.276 156 V C 0.329 176.481 176.094 0.097 0.000 1.028 156 V CA -0.778 61.553 62.300 0.051 0.000 0.860 156 V CB 1.028 32.896 31.823 0.076 0.000 0.990 156 V HN 0.698 nan 8.190 nan 0.000 0.453 157 R N 4.111 124.620 120.500 0.015 0.000 2.346 157 R HA 0.673 5.013 4.340 -0.000 0.000 0.311 157 R C -1.311 175.069 176.300 0.133 0.000 0.983 157 R CA -0.462 55.575 56.100 -0.104 0.000 0.880 157 R CB 1.845 31.711 30.300 -0.723 0.000 1.100 157 R HN 0.586 nan 8.270 nan 0.000 0.453 158 F N 0.151 120.156 119.950 0.092 0.000 2.615 158 F HA 0.362 4.889 4.527 -0.000 0.000 0.312 158 F C 0.296 176.146 175.800 0.083 0.000 1.119 158 F CA -0.374 57.628 58.000 0.004 0.000 0.979 158 F CB 1.952 40.644 39.000 -0.514 0.000 1.266 158 F HN 0.713 nan 8.300 nan 0.000 0.444 159 G N 3.219 111.576 108.800 -0.739 0.000 2.323 159 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.292 159 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.292 159 G C -0.514 174.164 174.900 -0.371 0.000 1.040 159 G CA 0.670 45.335 45.100 -0.725 0.000 0.942 159 G HN 0.727 nan 8.290 nan 0.000 0.506 160 E N -0.390 119.602 120.200 -0.346 0.000 2.266 160 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 160 E C -2.010 174.317 176.600 -0.455 0.000 0.879 160 E CA -2.303 53.783 56.400 -0.522 0.000 0.762 160 E CB 1.914 31.039 29.700 -0.957 0.000 1.199 160 E HN -0.010 nan 8.360 nan 0.000 0.422 161 P HA 0.116 nan 4.420 nan 0.000 0.228 161 P C -0.920 176.271 177.300 -0.181 0.000 1.748 161 P CA -0.027 62.959 63.100 -0.191 0.000 0.909 161 P CB -0.112 31.508 31.700 -0.134 0.000 1.882 162 L N 0.300 121.380 121.223 -0.239 0.000 2.309 162 L HA 0.392 4.732 4.340 -0.000 0.000 0.261 162 L C 0.794 177.711 176.870 0.079 0.000 1.021 162 L CA -1.142 53.631 54.840 -0.111 0.000 0.823 162 L CB 1.553 43.493 42.059 -0.197 0.000 1.366 162 L HN 0.024 nan 8.230 nan 0.000 0.423 163 S N -0.391 115.373 115.700 0.106 0.000 2.560 163 S HA 0.404 4.874 4.470 -0.000 0.000 0.284 163 S C 1.042 175.751 174.600 0.182 0.000 1.327 163 S CA 0.211 58.481 58.200 0.116 0.000 1.055 163 S CB 0.531 63.772 63.200 0.068 0.000 0.868 163 S HN 1.483 nan 8.310 nan 0.000 0.506 164 G N 1.249 110.124 108.800 0.124 0.000 2.168 164 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.263 164 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.263 164 G C -0.145 174.801 174.900 0.077 0.000 0.977 164 G CA 0.488 45.636 45.100 0.080 0.000 0.659 164 G HN 0.843 nan 8.290 nan 0.000 0.533 165 Y N 0.923 121.235 120.300 0.021 0.000 2.393 165 Y HA 0.393 4.943 4.550 -0.000 0.000 0.338 165 Y C 0.907 176.834 175.900 0.044 0.000 1.029 165 Y CA -0.176 57.942 58.100 0.029 0.000 1.239 165 Y CB 0.721 39.177 38.460 -0.007 0.000 1.170 165 Y HN 0.311 nan 8.280 nan 0.000 0.515 166 N N 1.067 119.869 118.700 0.169 0.000 2.518 166 N HA 0.055 4.795 4.740 -0.000 0.000 0.266 166 N C 0.373 176.039 175.510 0.260 0.000 1.196 166 N CA 0.349 53.522 53.050 0.205 0.000 0.947 166 N CB 0.820 39.437 38.487 0.217 0.000 1.098 166 N HN 0.673 nan 8.380 nan 0.000 0.450 167 T N -1.702 112.979 114.554 0.212 0.000 3.111 167 T HA 0.154 4.504 4.350 -0.000 0.000 0.284 167 T C -0.268 174.635 174.700 0.338 0.000 0.983 167 T CA -0.541 61.624 62.100 0.109 0.000 0.900 167 T CB -0.213 68.645 68.868 -0.017 0.000 1.132 167 T HN 0.455 nan 8.240 nan 0.000 0.531 168 D N 0.780 121.422 120.400 0.402 0.000 2.317 168 D HA 0.232 4.872 4.640 -0.000 0.000 0.234 168 D C 0.444 176.989 176.300 0.408 0.000 1.112 168 D CA -0.791 53.423 54.000 0.357 0.000 0.840 168 D CB 0.979 41.912 40.800 0.222 0.000 1.078 168 D HN 0.062 nan 8.370 nan 0.000 0.486 169 F N 4.922 125.043 119.950 0.285 0.000 2.120 169 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 169 F C 1.660 177.522 175.800 0.104 0.000 1.095 169 F CA 1.502 59.581 58.000 0.130 0.000 1.249 169 F CB 0.105 39.209 39.000 0.173 0.000 0.995 169 F HN 0.382 nan 8.300 nan 0.000 0.480 170 N N 0.052 118.889 118.700 0.229 0.000 2.309 170 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 170 N C 1.990 177.503 175.510 0.006 0.000 1.018 170 N CA 1.393 54.509 53.050 0.110 0.000 0.876 170 N CB -0.546 38.052 38.487 0.185 0.000 0.972 170 N HN 0.253 nan 8.380 nan 0.000 0.434 171 V N 0.821 120.760 119.914 0.043 0.000 2.548 171 V HA -0.143 3.977 4.120 -0.000 0.000 0.249 171 V C 1.935 178.008 176.094 -0.035 0.000 1.055 171 V CA 0.859 63.177 62.300 0.031 0.000 1.065 171 V CB -0.608 31.266 31.823 0.086 0.000 0.681 171 V HN 0.128 nan 8.190 nan 0.000 0.462 172 F N 1.864 121.610 119.950 -0.340 0.000 2.069 172 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 172 F C 2.328 177.816 175.800 -0.520 0.000 1.113 172 F CA 2.216 59.877 58.000 -0.565 0.000 1.214 172 F CB -0.633 37.646 39.000 -1.202 0.000 0.978 172 F HN 0.117 nan 8.300 nan 0.000 0.474 173 V N -1.850 117.636 119.914 -0.715 0.000 2.626 173 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 173 V C 2.170 178.024 176.094 -0.401 0.000 1.067 173 V CA 2.180 64.083 62.300 -0.661 0.000 1.081 173 V CB -0.935 30.616 31.823 -0.454 0.000 0.686 173 V HN 0.452 nan 8.190 nan 0.000 0.468 174 D N 0.704 120.963 120.400 -0.235 0.000 2.097 174 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 174 D C 1.743 177.900 176.300 -0.239 0.000 0.984 174 D CA 1.727 55.661 54.000 -0.109 0.000 0.826 174 D CB -0.015 40.800 40.800 0.025 0.000 0.973 174 D HN 0.487 nan 8.370 nan 0.000 0.460 175 D N 0.473 120.739 120.400 -0.225 0.000 2.144 175 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 175 D C 2.290 178.422 176.300 -0.280 0.000 0.984 175 D CA 0.461 54.342 54.000 -0.198 0.000 0.834 175 D CB -0.201 40.527 40.800 -0.119 0.000 0.955 175 D HN 0.392 nan 8.370 nan 0.000 0.465 176 I N 1.103 121.412 120.570 -0.436 0.000 2.252 176 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 176 I C 2.508 178.401 176.117 -0.374 0.000 1.102 176 I CA 0.924 61.965 61.300 -0.431 0.000 1.385 176 I CB -0.228 37.401 38.000 -0.620 0.000 1.064 176 I HN -0.082 nan 8.210 nan 0.000 0.414 177 A N 0.988 123.514 122.820 -0.491 0.000 1.877 177 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 177 A C 2.447 179.719 177.584 -0.520 0.000 1.186 177 A CA 1.994 53.658 52.037 -0.622 0.000 0.620 177 A CB -0.708 17.618 19.000 -1.125 0.000 0.822 177 A HN 0.377 nan 8.150 nan 0.000 0.443 178 R N -0.341 119.870 120.500 -0.481 0.000 2.081 178 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 178 R C 2.274 178.509 176.300 -0.109 0.000 1.131 178 R CA 1.589 57.526 56.100 -0.272 0.000 0.960 178 R CB -0.471 29.720 30.300 -0.181 0.000 0.856 178 R HN 0.416 nan 8.270 nan 0.000 0.436 179 A N 1.059 123.833 122.820 -0.077 0.000 1.883 179 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 179 A C 2.252 179.888 177.584 0.086 0.000 1.186 179 A CA 1.773 53.847 52.037 0.061 0.000 0.624 179 A CB -0.482 18.517 19.000 -0.001 0.000 0.822 179 A HN 0.402 nan 8.150 nan 0.000 0.444 180 M N -0.925 118.688 119.600 0.023 0.000 2.296 180 M HA -0.015 4.464 4.480 -0.000 0.000 0.265 180 M C 1.915 178.355 176.300 0.233 0.000 1.064 180 M CA 1.011 56.394 55.300 0.138 0.000 1.109 180 M CB -0.369 32.297 32.600 0.110 0.000 1.396 180 M HN 0.353 nan 8.290 nan 0.000 0.430 181 L N -0.563 120.732 121.223 0.120 0.000 2.240 181 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 181 L C 1.941 178.838 176.870 0.045 0.000 1.106 181 L CA 1.082 56.003 54.840 0.136 0.000 0.793 181 L CB -0.116 41.964 42.059 0.035 0.000 0.927 181 L HN 0.373 nan 8.230 nan 0.000 0.446 182 Q N -2.172 117.607 119.800 -0.033 0.000 2.214 182 Q HA 0.207 4.547 4.340 -0.000 0.000 0.229 182 Q C -0.392 175.301 176.000 -0.511 0.000 0.835 182 Q CA 0.038 55.678 55.803 -0.273 0.000 0.953 182 Q CB 1.099 29.578 28.738 -0.432 0.000 1.131 182 Q HN 0.413 nan 8.270 nan 0.000 0.501 183 H N -1.074 118.114 119.070 0.197 0.000 2.895 183 H HA 0.299 4.855 4.556 -0.000 0.000 0.373 183 H C -0.006 175.222 175.328 -0.167 0.000 1.174 183 H CA -0.538 55.550 56.048 0.065 0.000 1.144 183 H CB 1.837 31.592 29.762 -0.012 0.000 1.793 183 H HN -0.076 nan 8.280 nan 0.000 0.551 184 R N 0.873 121.054 120.500 -0.531 0.000 2.100 184 R HA 0.121 4.461 4.340 -0.000 0.000 0.220 184 R C -0.198 175.891 176.300 -0.351 0.000 1.091 184 R CA 0.635 56.151 56.100 -0.974 0.000 0.986 184 R CB 0.493 30.080 30.300 -1.189 0.000 0.888 184 R HN 0.226 nan 8.270 nan 0.000 0.444 185 V N 2.231 122.036 119.914 -0.182 0.000 2.407 185 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 185 V C -0.506 175.571 176.094 -0.029 0.000 1.018 185 V CA -0.590 61.648 62.300 -0.105 0.000 0.842 185 V CB 1.699 33.460 31.823 -0.103 0.000 0.996 185 V HN 0.096 nan 8.190 nan 0.000 0.426 186 I N 4.691 125.238 120.570 -0.038 0.000 2.545 186 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 186 I C -0.727 175.365 176.117 -0.041 0.000 1.040 186 I CA -0.980 60.312 61.300 -0.013 0.000 1.068 186 I CB 2.436 40.430 38.000 -0.010 0.000 1.251 186 I HN 0.247 nan 8.210 nan 0.000 0.424 187 V N 6.707 126.611 119.914 -0.017 0.000 2.495 187 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 187 V C -0.187 175.893 176.094 -0.023 0.000 1.031 187 V CA -0.455 61.798 62.300 -0.078 0.000 0.871 187 V CB 2.103 33.825 31.823 -0.168 0.000 0.988 187 V HN 0.469 nan 8.190 nan 0.000 0.432 188 I N 3.951 124.521 120.570 0.001 0.000 2.354 188 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 188 I C -0.672 175.506 176.117 0.102 0.000 1.007 188 I CA -0.338 61.024 61.300 0.103 0.000 1.167 188 I CB 1.594 39.695 38.000 0.168 0.000 1.320 188 I HN 0.523 nan 8.210 nan 0.000 0.458 189 D N 5.930 126.412 120.400 0.137 0.000 2.396 189 D HA 0.265 4.905 4.640 -0.000 0.000 0.225 189 D C -0.361 176.063 176.300 0.207 0.000 1.121 189 D CA 0.460 54.553 54.000 0.155 0.000 0.853 189 D CB 0.825 41.752 40.800 0.212 0.000 1.043 189 D HN 0.499 nan 8.370 nan 0.000 0.500 190 S N 3.330 119.117 115.700 0.144 0.000 3.225 190 S HA -0.132 4.338 4.470 -0.000 0.000 0.812 190 S C 0.357 175.039 174.600 0.137 0.000 0.610 190 S CA -0.439 57.825 58.200 0.107 0.000 1.518 190 S CB -1.102 62.130 63.200 0.055 0.000 1.023 190 S HN 0.600 nan 8.310 nan 0.000 0.891 191 L N 3.376 124.678 121.223 0.132 0.000 2.629 191 L HA 0.183 4.522 4.340 -0.000 0.000 0.230 191 L C 1.444 178.396 176.870 0.137 0.000 1.151 191 L CA 0.143 55.087 54.840 0.173 0.000 0.924 191 L CB -0.153 41.998 42.059 0.154 0.000 1.137 191 L HN 0.644 nan 8.230 nan 0.000 0.457 192 K N 0.161 120.605 120.400 0.073 0.000 2.188 192 K HA -0.062 4.258 4.320 -0.000 0.000 0.246 192 K C 0.647 177.265 176.600 0.029 0.000 1.026 192 K CA 0.288 56.590 56.287 0.025 0.000 0.871 192 K CB 0.498 32.977 32.500 -0.034 0.000 1.042 192 K HN 0.120 nan 8.250 nan 0.000 0.509 193 N N -1.816 116.887 118.700 0.005 0.000 2.858 193 N HA -0.270 4.470 4.740 -0.000 0.000 0.221 193 N C 0.232 175.823 175.510 0.136 0.000 0.175 193 N CA 1.684 54.752 53.050 0.030 0.000 4.001 193 N CB -1.628 36.816 38.487 -0.073 0.000 0.946 193 N HN 0.470 nan 8.380 nan 0.000 0.234 194 V N 3.217 123.284 119.914 0.254 0.000 3.051 194 V HA 0.387 4.507 4.120 -0.000 0.000 0.306 194 V C 1.378 177.574 176.094 0.171 0.000 1.083 194 V CA 0.147 62.607 62.300 0.267 0.000 1.104 194 V CB -0.084 31.989 31.823 0.417 0.000 1.027 194 V HN 0.397 nan 8.190 nan 0.000 0.483 208 S N 5.780 121.444 115.700 -0.059 0.000 2.584 208 S HA 0.334 4.804 4.470 -0.000 0.000 0.270 208 S C 1.184 175.757 174.600 -0.046 0.000 1.346 208 S CA -0.189 57.957 58.200 -0.090 0.000 1.018 208 S CB 1.213 64.300 63.200 -0.188 0.000 0.899 208 S HN 0.689 nan 8.310 nan 0.000 0.542 209 R N 1.297 121.780 120.500 -0.029 0.000 2.096 209 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 209 R C 2.534 178.884 176.300 0.085 0.000 1.127 209 R CA 1.352 57.480 56.100 0.046 0.000 0.968 209 R CB -1.097 29.221 30.300 0.030 0.000 0.861 209 R HN 0.878 nan 8.270 nan 0.000 0.440 210 G N 0.655 109.442 108.800 -0.021 0.000 2.421 210 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.216 210 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.216 210 G C 1.541 176.463 174.900 0.038 0.000 1.171 210 G CA 0.758 45.876 45.100 0.030 0.000 0.775 210 G HN 0.404 nan 8.290 nan 0.000 0.543 211 A N 0.245 122.910 122.820 -0.258 0.000 1.902 211 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 211 A C 2.183 179.858 177.584 0.151 0.000 1.181 211 A CA 1.597 53.621 52.037 -0.022 0.000 0.623 211 A CB -0.539 18.403 19.000 -0.097 0.000 0.818 211 A HN 0.391 nan 8.150 nan 0.000 0.443 212 F N 1.135 121.091 119.950 0.011 0.000 2.146 212 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 212 F C 1.773 177.609 175.800 0.060 0.000 1.096 212 F CA 1.885 59.907 58.000 0.035 0.000 1.275 212 F CB -0.115 38.893 39.000 0.013 0.000 1.008 212 F HN 0.229 nan 8.300 nan 0.000 0.480 213 D N 0.448 120.922 120.400 0.124 0.000 2.097 213 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 213 D C 2.531 178.829 176.300 -0.003 0.000 0.989 213 D CA 1.001 55.031 54.000 0.049 0.000 0.827 213 D CB -0.683 40.194 40.800 0.128 0.000 0.966 213 D HN 0.239 nan 8.370 nan 0.000 0.456 214 L N 1.006 122.282 121.223 0.088 0.000 2.012 214 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 214 L C 2.276 179.151 176.870 0.007 0.000 1.073 214 L CA 1.317 56.205 54.840 0.079 0.000 0.748 214 L CB -0.811 41.389 42.059 0.234 0.000 0.891 214 L HN 0.071 nan 8.230 nan 0.000 0.431 215 L N 0.324 121.538 121.223 -0.014 0.000 2.079 215 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 215 L C 2.575 179.365 176.870 -0.134 0.000 1.081 215 L CA 2.296 57.098 54.840 -0.063 0.000 0.752 215 L CB -0.623 41.384 42.059 -0.086 0.000 0.896 215 L HN 0.523 nan 8.230 nan 0.000 0.433 216 S N -3.151 112.414 115.700 -0.226 0.000 2.556 216 S HA 0.103 4.573 4.470 -0.000 0.000 0.216 216 S C 1.155 175.698 174.600 -0.096 0.000 0.970 216 S CA 0.150 58.231 58.200 -0.198 0.000 0.912 216 S CB -0.130 62.871 63.200 -0.331 0.000 0.790 216 S HN 0.438 nan 8.310 nan 0.000 0.504 217 D N 1.417 121.776 120.400 -0.068 0.000 2.463 217 D HA 0.263 4.903 4.640 -0.000 0.000 0.237 217 D C 1.699 177.982 176.300 -0.028 0.000 1.013 217 D CA 0.060 54.039 54.000 -0.034 0.000 0.910 217 D CB -0.277 40.504 40.800 -0.032 0.000 1.080 217 D HN 0.323 nan 8.370 nan 0.000 0.498 218 I N 1.524 122.070 120.570 -0.040 0.000 2.194 218 I HA -0.243 3.927 4.170 -0.000 0.000 0.246 218 I C 2.113 178.229 176.117 -0.002 0.000 1.093 218 I CA 1.714 62.992 61.300 -0.037 0.000 1.355 218 I CB -0.056 37.917 38.000 -0.046 0.000 1.046 218 I HN 0.008 nan 8.210 nan 0.000 0.413 219 G N -0.143 108.657 108.800 -0.000 0.000 2.421 219 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 219 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 219 G C 1.719 176.640 174.900 0.036 0.000 1.171 219 G CA 0.744 45.851 45.100 0.010 0.000 0.775 219 G HN 0.569 nan 8.290 nan 0.000 0.543 220 A N 0.395 123.244 122.820 0.048 0.000 1.930 220 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 220 A C 2.468 180.157 177.584 0.176 0.000 1.175 220 A CA 1.681 53.772 52.037 0.090 0.000 0.627 220 A CB -0.323 18.729 19.000 0.087 0.000 0.815 220 A HN 0.388 nan 8.150 nan 0.000 0.443 221 M N -0.425 119.275 119.600 0.166 0.000 2.086 221 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 221 M C 2.567 179.137 176.300 0.450 0.000 1.067 221 M CA 1.633 57.115 55.300 0.303 0.000 1.116 221 M CB -0.449 32.148 32.600 -0.006 0.000 1.348 221 M HN 0.463 nan 8.290 nan 0.000 0.407 222 A N 0.320 123.275 122.820 0.225 0.000 1.877 222 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 222 A C 2.369 180.035 177.584 0.136 0.000 1.186 222 A CA 1.958 54.106 52.037 0.186 0.000 0.620 222 A CB -1.056 17.996 19.000 0.086 0.000 0.822 222 A HN 0.507 nan 8.150 nan 0.000 0.443 223 A N -0.724 122.138 122.820 0.070 0.000 1.972 223 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 223 A C 2.415 179.967 177.584 -0.053 0.000 1.169 223 A CA 2.026 54.036 52.037 -0.046 0.000 0.635 223 A CB -0.751 18.209 19.000 -0.065 0.000 0.810 223 A HN 0.444 nan 8.150 nan 0.000 0.446 224 S N -0.891 114.884 115.700 0.125 0.000 2.383 224 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 224 S C 2.100 176.819 174.600 0.198 0.000 1.026 224 S CA 1.570 59.885 58.200 0.191 0.000 0.981 224 S CB -0.237 63.093 63.200 0.218 0.000 0.818 224 S HN 0.654 nan 8.310 nan 0.000 0.472 225 R N 0.879 121.454 120.500 0.125 0.000 2.119 225 R HA 0.084 4.424 4.340 -0.000 0.000 0.222 225 R C 1.305 177.798 176.300 0.322 0.000 1.088 225 R CA 1.407 57.554 56.100 0.078 0.000 0.984 225 R CB -0.458 29.962 30.300 0.200 0.000 0.884 225 R HN 0.407 nan 8.270 nan 0.000 0.447 226 G N -0.933 108.003 108.800 0.227 0.000 2.134 226 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.209 226 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.209 226 G C 0.210 175.260 174.900 0.251 0.000 0.993 226 G CA 0.102 45.319 45.100 0.196 0.000 0.669 226 G HN 0.597 nan 8.290 nan 0.000 0.519 227 C N -0.943 118.492 119.300 0.225 0.000 2.349 227 C HA 0.920 5.380 4.460 -0.000 0.000 0.361 227 C C 0.696 175.701 174.990 0.025 0.000 1.189 227 C CA -0.940 58.128 59.018 0.084 0.000 2.155 227 C CB 1.811 29.640 27.740 0.147 0.000 2.336 227 C HN 1.028 nan 8.230 nan 0.000 0.540 228 V N 1.973 121.867 119.914 -0.032 0.000 2.495 228 V HA 0.671 4.790 4.120 -0.000 0.000 0.298 228 V C -0.646 175.425 176.094 -0.038 0.000 1.031 228 V CA -0.246 62.036 62.300 -0.030 0.000 0.871 228 V CB 1.808 33.602 31.823 -0.047 0.000 0.988 228 V HN 0.906 nan 8.190 nan 0.000 0.432 229 V N 8.364 128.262 119.914 -0.026 0.000 2.334 229 V HA 0.478 4.598 4.120 -0.000 0.000 0.281 229 V C -0.009 176.059 176.094 -0.043 0.000 1.016 229 V CA -0.333 61.948 62.300 -0.031 0.000 0.832 229 V CB 1.361 33.173 31.823 -0.018 0.000 0.999 229 V HN 0.716 nan 8.190 nan 0.000 0.439 230 I N 4.915 125.442 120.570 -0.073 0.000 2.307 230 I HA 0.622 4.792 4.170 -0.000 0.000 0.287 230 I C 0.493 176.567 176.117 -0.072 0.000 1.054 230 I CA -0.108 61.134 61.300 -0.097 0.000 1.218 230 I CB 1.142 39.036 38.000 -0.176 0.000 1.398 230 I HN 0.633 nan 8.210 nan 0.000 0.475 231 A N 4.933 127.735 122.820 -0.031 0.000 2.303 231 A HA 0.685 5.005 4.320 -0.000 0.000 0.320 231 A C 0.134 177.725 177.584 0.013 0.000 1.192 231 A CA -0.549 51.495 52.037 0.012 0.000 0.821 231 A CB 1.009 20.043 19.000 0.057 0.000 1.188 231 A HN 0.684 nan 8.150 nan 0.000 0.492 232 S N 1.558 117.272 115.700 0.023 0.000 2.562 232 S HA 0.652 5.122 4.470 -0.000 0.000 0.275 232 S C -0.598 174.039 174.600 0.063 0.000 1.281 232 S CA -0.442 57.779 58.200 0.034 0.000 1.045 232 S CB 1.122 64.343 63.200 0.035 0.000 0.962 232 S HN 1.475 nan 8.310 nan 0.000 0.503 233 L N 2.379 123.643 121.223 0.068 0.000 2.555 233 L HA 0.553 4.893 4.340 -0.000 0.000 0.264 233 L C -1.680 175.231 176.870 0.068 0.000 0.972 233 L CA -0.443 54.438 54.840 0.068 0.000 0.876 233 L CB 1.350 43.450 42.059 0.068 0.000 1.216 233 L HN 0.766 nan 8.230 nan 0.000 0.415 234 N N 6.389 125.123 118.700 0.056 0.000 2.444 234 N HA 0.477 5.217 4.740 -0.000 0.000 0.271 234 N C -2.182 173.351 175.510 0.038 0.000 1.069 234 N CA -1.189 51.891 53.050 0.050 0.000 0.965 234 N CB 1.166 39.676 38.487 0.039 0.000 1.092 234 N HN 0.442 nan 8.380 nan 0.000 0.476 235 P HA 0.013 nan 4.420 nan 0.000 0.261 235 P C 0.166 177.477 177.300 0.018 0.000 1.650 235 P CA 0.052 63.168 63.100 0.027 0.000 0.846 235 P CB -0.176 31.539 31.700 0.024 0.000 1.758 236 T N -0.019 114.544 114.554 0.016 0.000 2.217 236 T HA -0.209 4.140 4.350 -0.000 0.000 0.206 236 T C 1.014 175.717 174.700 0.005 0.000 1.634 236 T CA 1.453 63.558 62.100 0.008 0.000 1.183 236 T CB -1.043 67.826 68.868 0.002 0.000 0.861 236 T HN 0.363 nan 8.240 nan 0.000 0.392 237 S N 1.630 117.333 115.700 0.004 0.000 2.593 237 S HA -0.043 4.427 4.470 -0.000 0.000 0.300 237 S C 0.627 175.230 174.600 0.005 0.000 1.267 237 S CA -0.078 58.124 58.200 0.003 0.000 1.065 237 S CB -0.374 62.829 63.200 0.004 0.000 0.807 237 S HN 0.447 nan 8.310 nan 0.000 0.499 238 N N 3.124 121.826 118.700 0.003 0.000 2.378 238 N HA 0.046 4.786 4.740 -0.000 0.000 0.243 238 N C -1.014 174.499 175.510 0.004 0.000 1.137 238 N CA -0.167 52.885 53.050 0.003 0.000 0.862 238 N CB 0.197 38.685 38.487 0.001 0.000 1.116 238 N HN 0.608 nan 8.380 nan 0.000 0.499 239 D N 1.491 121.894 120.400 0.005 0.000 2.365 239 D HA -0.030 4.610 4.640 -0.000 0.000 0.237 239 D C 1.218 177.523 176.300 0.009 0.000 1.190 239 D CA -0.498 53.505 54.000 0.006 0.000 0.867 239 D CB 0.574 41.377 40.800 0.005 0.000 1.050 239 D HN 0.217 nan 8.370 nan 0.000 0.491 240 D N 3.665 124.070 120.400 0.008 0.000 2.401 240 D HA -0.306 4.334 4.640 -0.000 0.000 0.217 240 D C 1.192 177.500 176.300 0.013 0.000 0.978 240 D CA 0.922 54.928 54.000 0.009 0.000 0.951 240 D CB 0.025 40.829 40.800 0.007 0.000 0.879 240 D HN 0.679 nan 8.370 nan 0.000 0.497 241 K N 1.211 121.619 120.400 0.013 0.000 2.262 241 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 241 K C 2.431 179.045 176.600 0.023 0.000 1.049 241 K CA 0.795 57.091 56.287 0.016 0.000 0.979 241 K CB -0.317 32.190 32.500 0.012 0.000 0.773 241 K HN 0.407 nan 8.250 nan 0.000 0.474 242 I N -2.425 118.159 120.570 0.023 0.000 4.035 242 I HA 0.112 4.282 4.170 -0.000 0.000 0.321 242 I C 1.368 177.503 176.117 0.030 0.000 1.289 242 I CA -0.262 61.056 61.300 0.030 0.000 1.236 242 I CB 0.520 38.537 38.000 0.028 0.000 1.076 242 I HN -0.193 nan 8.210 nan 0.000 0.418 243 V N 1.689 121.616 119.914 0.023 0.000 2.626 243 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 243 V C 2.491 178.599 176.094 0.023 0.000 1.067 243 V CA 2.022 64.334 62.300 0.021 0.000 1.081 243 V CB -0.685 31.147 31.823 0.015 0.000 0.686 243 V HN 0.426 nan 8.190 nan 0.000 0.468 244 E N -0.061 120.154 120.200 0.025 0.000 2.299 244 E HA -0.061 4.288 4.350 -0.000 0.000 0.193 244 E C 1.743 178.365 176.600 0.036 0.000 0.998 244 E CA 0.302 56.719 56.400 0.027 0.000 0.851 244 E CB -0.076 29.639 29.700 0.025 0.000 0.795 244 E HN 0.436 nan 8.360 nan 0.000 0.492 245 L N -0.564 120.684 121.223 0.042 0.000 2.313 245 L HA 0.026 4.366 4.340 -0.000 0.000 0.214 245 L C 1.658 178.558 176.870 0.050 0.000 1.119 245 L CA 1.044 55.918 54.840 0.056 0.000 0.809 245 L CB -0.038 42.060 42.059 0.065 0.000 0.933 245 L HN 0.024 nan 8.230 nan 0.000 0.449 246 V N -0.566 119.373 119.914 0.042 0.000 2.446 246 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 246 V C 2.388 178.502 176.094 0.033 0.000 1.039 246 V CA 1.465 63.789 62.300 0.040 0.000 1.045 246 V CB -0.510 31.335 31.823 0.036 0.000 0.681 246 V HN 0.391 nan 8.190 nan 0.000 0.459 247 K N -0.048 120.369 120.400 0.029 0.000 2.288 247 K HA -0.169 4.151 4.320 -0.000 0.000 0.201 247 K C 2.064 178.678 176.600 0.023 0.000 1.048 247 K CA 1.171 57.472 56.287 0.023 0.000 0.956 247 K CB 0.054 32.566 32.500 0.019 0.000 0.746 247 K HN 0.373 nan 8.250 nan 0.000 0.461 248 E N 1.362 121.579 120.200 0.029 0.000 2.060 248 E HA -0.031 4.319 4.350 -0.000 0.000 0.189 248 E C 1.830 178.444 176.600 0.023 0.000 0.974 248 E CA 1.228 57.646 56.400 0.029 0.000 0.808 248 E CB -0.141 29.585 29.700 0.042 0.000 0.768 248 E HN 0.184 nan 8.360 nan 0.000 0.453 249 A N 0.159 122.995 122.820 0.027 0.000 1.883 249 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 249 A C 2.438 180.031 177.584 0.015 0.000 1.186 249 A CA 2.167 54.215 52.037 0.019 0.000 0.624 249 A CB -0.867 18.152 19.000 0.032 0.000 0.822 249 A HN 0.307 nan 8.150 nan 0.000 0.444 250 S N -0.997 114.715 115.700 0.020 0.000 2.368 250 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 250 S C 2.090 176.694 174.600 0.007 0.000 1.029 250 S CA 1.290 59.500 58.200 0.017 0.000 0.988 250 S CB -0.315 62.898 63.200 0.022 0.000 0.838 250 S HN 0.659 nan 8.310 nan 0.000 0.462 251 R N 0.981 121.486 120.500 0.008 0.000 2.061 251 R HA 0.005 4.345 4.340 -0.000 0.000 0.230 251 R C 1.779 178.078 176.300 -0.001 0.000 1.140 251 R CA 1.766 57.867 56.100 0.003 0.000 0.940 251 R CB -0.221 30.083 30.300 0.007 0.000 0.839 251 R HN 0.296 nan 8.270 nan 0.000 0.429 252 S N 0.105 115.805 115.700 0.001 0.000 2.502 252 S HA 0.162 4.632 4.470 -0.000 0.000 0.215 252 S C 0.781 175.375 174.600 -0.010 0.000 1.009 252 S CA -0.189 58.009 58.200 -0.002 0.000 0.908 252 S CB 0.427 63.630 63.200 0.005 0.000 0.801 252 S HN 0.375 nan 8.310 nan 0.000 0.505 253 N N 1.381 120.074 118.700 -0.012 0.000 2.236 253 N HA 0.218 4.958 4.740 -0.000 0.000 0.196 253 N C -0.506 174.995 175.510 -0.014 0.000 1.114 253 N CA 0.144 53.182 53.050 -0.020 0.000 0.859 253 N CB 0.711 39.180 38.487 -0.031 0.000 0.982 253 N HN 0.132 nan 8.380 nan 0.000 0.493 254 S N -0.541 115.152 115.700 -0.012 0.000 2.501 254 S HA 0.309 4.779 4.470 -0.000 0.000 0.301 254 S C 1.085 175.671 174.600 -0.024 0.000 1.096 254 S CA -0.539 57.654 58.200 -0.012 0.000 1.063 254 S CB 2.430 65.626 63.200 -0.006 0.000 1.042 254 S HN 0.049 nan 8.310 nan 0.000 0.494 255 T N 1.746 116.283 114.554 -0.028 0.000 2.937 255 T HA 0.129 4.479 4.350 -0.000 0.000 0.260 255 T C 0.477 175.144 174.700 -0.055 0.000 1.051 255 T CA 0.666 62.738 62.100 -0.047 0.000 1.141 255 T CB 0.113 68.954 68.868 -0.046 0.000 0.879 255 T HN 0.491 nan 8.240 nan 0.000 0.459 256 S N -0.120 115.560 115.700 -0.034 0.000 2.595 256 S HA 0.703 5.173 4.470 -0.000 0.000 0.281 256 S C -1.484 173.106 174.600 -0.016 0.000 1.117 256 S CA -0.770 57.411 58.200 -0.031 0.000 0.873 256 S CB 2.269 65.466 63.200 -0.005 0.000 1.108 256 S HN 0.210 nan 8.310 nan 0.000 0.477 257 L N 2.156 123.368 121.223 -0.018 0.000 2.386 257 L HA 0.739 5.079 4.340 -0.000 0.000 0.271 257 L C -1.673 175.202 176.870 0.008 0.000 0.993 257 L CA -0.716 54.123 54.840 -0.001 0.000 0.819 257 L CB 1.780 43.838 42.059 -0.002 0.000 1.294 257 L HN 0.466 nan 8.230 nan 0.000 0.414 258 V N 5.601 125.539 119.914 0.040 0.000 2.409 258 V HA 0.448 4.568 4.120 -0.000 0.000 0.290 258 V C -0.210 176.013 176.094 0.214 0.000 1.017 258 V CA -0.444 61.907 62.300 0.085 0.000 0.841 258 V CB 1.624 33.453 31.823 0.010 0.000 1.003 258 V HN 0.586 nan 8.190 nan 0.000 0.426 259 I N 2.296 123.008 120.570 0.237 0.000 2.569 259 I HA 0.834 5.004 4.170 -0.000 0.000 0.296 259 I C 0.375 176.571 176.117 0.132 0.000 1.028 259 I CA -0.519 60.910 61.300 0.215 0.000 1.082 259 I CB 2.460 40.501 38.000 0.069 0.000 1.264 259 I HN 0.556 nan 8.210 nan 0.000 0.429 260 S N 3.147 118.735 115.700 -0.186 0.000 2.593 260 S HA 0.547 5.016 4.470 -0.000 0.000 0.269 260 S C 0.322 174.692 174.600 -0.384 0.000 1.334 260 S CA 0.025 57.769 58.200 -0.759 0.000 1.015 260 S CB 1.136 63.723 63.200 -1.021 0.000 0.912 260 S HN 0.915 nan 8.310 nan 0.000 0.541 261 T N -1.913 112.404 114.554 -0.395 0.000 2.804 261 T HA 0.466 4.816 4.350 -0.000 0.000 0.272 261 T C 0.061 174.644 174.700 -0.195 0.000 0.986 261 T CA -0.269 61.701 62.100 -0.216 0.000 0.999 261 T CB 0.626 69.403 68.868 -0.152 0.000 1.307 261 T HN 0.579 nan 8.240 nan 0.000 0.586 262 D N -0.475 119.851 120.400 -0.124 0.000 2.349 262 D HA 0.121 4.761 4.640 -0.000 0.000 0.224 262 D C 0.352 176.601 176.300 -0.086 0.000 1.029 262 D CA -0.076 53.866 54.000 -0.096 0.000 0.879 262 D CB -0.468 40.294 40.800 -0.063 0.000 0.906 262 D HN 0.304 nan 8.370 nan 0.000 0.528 263 V N 1.690 121.545 119.914 -0.098 0.000 2.394 263 V HA 0.106 4.226 4.120 -0.000 0.000 0.282 263 V C 0.030 176.067 176.094 -0.095 0.000 1.031 263 V CA -1.015 61.243 62.300 -0.071 0.000 0.881 263 V CB 1.484 33.280 31.823 -0.045 0.000 0.982 263 V HN 0.014 nan 8.190 nan 0.000 0.451 264 D N 4.006 124.372 120.400 -0.057 0.000 2.487 264 D HA 0.245 4.885 4.640 -0.000 0.000 0.243 264 D C 1.275 177.561 176.300 -0.023 0.000 1.154 264 D CA 1.712 55.687 54.000 -0.042 0.000 0.876 264 D CB 1.194 42.000 40.800 0.010 0.000 1.161 264 D HN 0.998 nan 8.370 nan 0.000 0.478 265 G N 2.721 111.500 108.800 -0.035 0.000 2.205 265 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 265 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 265 G C 0.377 175.312 174.900 0.058 0.000 0.980 265 G CA 0.464 45.591 45.100 0.045 0.000 0.632 265 G HN 0.597 nan 8.290 nan 0.000 0.533 266 E N -0.317 119.822 120.200 -0.102 0.000 2.216 266 E HA 0.554 4.904 4.350 -0.000 0.000 0.279 266 E C -0.601 175.862 176.600 -0.227 0.000 0.997 266 E CA -1.042 55.331 56.400 -0.045 0.000 0.817 266 E CB 0.629 30.304 29.700 -0.042 0.000 1.096 266 E HN 0.292 nan 8.360 nan 0.000 0.393 267 W N 1.893 123.175 121.300 -0.031 0.000 2.950 267 W HA 0.344 5.004 4.660 -0.000 0.000 0.340 267 W C -0.534 175.946 176.519 -0.064 0.000 1.139 267 W CA -0.649 56.670 57.345 -0.043 0.000 1.188 267 W CB 1.577 31.009 29.460 -0.046 0.000 1.426 267 W HN 0.408 nan 8.180 nan 0.000 0.531 268 Q N 1.229 121.120 119.800 0.153 0.000 2.316 268 Q HA 0.637 4.977 4.340 -0.000 0.000 0.264 268 Q C -1.381 174.597 176.000 -0.037 0.000 0.987 268 Q CA -0.586 55.225 55.803 0.012 0.000 0.852 268 Q CB 1.902 30.634 28.738 -0.010 0.000 1.287 268 Q HN 0.383 nan 8.270 nan 0.000 0.448 269 V N 5.217 124.998 119.914 -0.222 0.000 2.347 269 V HA 0.373 4.493 4.120 -0.000 0.000 0.280 269 V C -0.676 175.276 176.094 -0.237 0.000 1.021 269 V CA -0.748 61.384 62.300 -0.279 0.000 0.847 269 V CB 1.282 32.745 31.823 -0.599 0.000 0.990 269 V HN 0.647 nan 8.190 nan 0.000 0.444 270 L N 4.775 125.924 121.223 -0.123 0.000 2.305 270 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 270 L C 0.136 176.950 176.870 -0.094 0.000 1.013 270 L CA 0.125 54.908 54.840 -0.096 0.000 0.819 270 L CB 1.456 43.479 42.059 -0.060 0.000 1.227 270 L HN 0.792 nan 8.230 nan 0.000 0.417 271 T N 3.037 117.520 114.554 -0.119 0.000 2.848 271 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 271 T C -0.147 174.419 174.700 -0.223 0.000 0.995 271 T CA -0.782 61.226 62.100 -0.154 0.000 0.970 271 T CB 1.354 70.127 68.868 -0.158 0.000 0.976 271 T HN 0.574 nan 8.240 nan 0.000 0.441 272 R N 3.259 123.632 120.500 -0.212 0.000 2.216 272 R HA 0.293 4.633 4.340 -0.000 0.000 0.332 272 R C 1.563 177.633 176.300 -0.383 0.000 1.056 272 R CA -0.057 55.906 56.100 -0.229 0.000 0.901 272 R CB 0.665 30.878 30.300 -0.145 0.000 1.039 272 R HN 0.906 nan 8.270 nan 0.000 0.456 273 T N -0.813 113.444 114.554 -0.495 0.000 3.113 273 T HA 0.211 4.561 4.350 -0.000 0.000 0.256 273 T C 0.898 175.345 174.700 -0.421 0.000 1.131 273 T CA 0.287 61.912 62.100 -0.791 0.000 1.074 273 T CB 0.366 68.692 68.868 -0.902 0.000 0.944 273 T HN 0.702 nan 8.240 nan 0.000 0.516 274 G N 0.414 109.069 108.800 -0.242 0.000 2.336 274 G HA2 0.257 4.217 3.960 -0.000 0.000 0.300 274 G HA3 0.257 4.217 3.960 -0.000 0.000 0.300 274 G C -1.718 173.137 174.900 -0.076 0.000 1.375 274 G CA -0.980 44.038 45.100 -0.135 0.000 0.885 274 G HN 0.289 nan 8.290 nan 0.000 0.599 275 E N 0.147 120.322 120.200 -0.043 0.000 2.498 275 E HA 0.374 4.724 4.350 -0.000 0.000 0.252 275 E C 1.486 178.091 176.600 0.008 0.000 1.025 275 E CA 1.285 57.680 56.400 -0.009 0.000 0.938 275 E CB -0.246 29.460 29.700 0.009 0.000 0.947 275 E HN 2.179 nan 8.360 nan 0.000 0.478 276 G N 3.623 112.434 108.800 0.018 0.000 2.189 276 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 276 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 276 G C 0.037 174.955 174.900 0.030 0.000 0.975 276 G CA 0.459 45.581 45.100 0.038 0.000 0.644 276 G HN 0.428 nan 8.290 nan 0.000 0.537 277 L N 0.147 121.374 121.223 0.008 0.000 2.469 277 L HA 0.505 4.845 4.340 -0.000 0.000 0.253 277 L C 1.197 178.064 176.870 -0.005 0.000 1.143 277 L CA -0.460 54.392 54.840 0.020 0.000 0.804 277 L CB 0.282 42.345 42.059 0.007 0.000 1.214 277 L HN 0.345 nan 8.230 nan 0.000 0.476 278 Q N 0.397 120.205 119.800 0.014 0.000 2.373 278 Q HA 0.218 4.558 4.340 -0.000 0.000 0.255 278 Q C -0.246 175.716 176.000 -0.063 0.000 0.980 278 Q CA -0.073 55.727 55.803 -0.005 0.000 0.882 278 Q CB 0.701 29.459 28.738 0.033 0.000 1.249 278 Q HN 0.282 nan 8.270 nan 0.000 0.438 279 R N 3.024 123.489 120.500 -0.058 0.000 2.221 279 R HA 0.314 4.654 4.340 -0.000 0.000 0.327 279 R C -0.937 175.322 176.300 -0.068 0.000 1.033 279 R CA -0.225 55.823 56.100 -0.087 0.000 0.887 279 R CB 0.313 30.574 30.300 -0.065 0.000 1.057 279 R HN 0.553 nan 8.270 nan 0.000 0.455 280 L N 2.281 123.447 121.223 -0.096 0.000 2.375 280 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 280 L C 0.355 177.201 176.870 -0.040 0.000 1.058 280 L CA -0.682 54.132 54.840 -0.043 0.000 0.803 280 L CB 1.885 43.929 42.059 -0.024 0.000 1.212 280 L HN 0.626 nan 8.230 nan 0.000 0.451 281 T N 0.466 115.018 114.554 -0.005 0.000 2.933 281 T HA 0.523 4.873 4.350 -0.000 0.000 0.305 281 T C -1.281 173.427 174.700 0.014 0.000 1.092 281 T CA -0.504 61.573 62.100 -0.038 0.000 1.008 281 T CB 0.904 69.750 68.868 -0.038 0.000 1.102 281 T HN 0.863 nan 8.240 nan 0.000 0.469 282 H N 0.653 119.648 119.070 -0.126 0.000 2.990 282 H HA 0.628 5.184 4.556 -0.000 0.000 0.336 282 H C -1.503 173.763 175.328 -0.103 0.000 1.306 282 H CA -0.745 55.203 56.048 -0.167 0.000 1.118 282 H CB 1.345 30.814 29.762 -0.488 0.000 1.856 282 H HN 0.534 nan 8.280 nan 0.000 0.538 283 T N 1.681 116.274 114.554 0.065 0.000 2.918 283 T HA 0.482 4.832 4.350 -0.000 0.000 0.286 283 T C -0.552 174.251 174.700 0.172 0.000 1.026 283 T CA -0.655 61.483 62.100 0.064 0.000 1.031 283 T CB 1.273 70.189 68.868 0.080 0.000 1.046 283 T HN 0.251 nan 8.240 nan 0.000 0.479 284 L N 2.764 124.086 121.223 0.164 0.000 2.386 284 L HA 0.510 4.850 4.340 -0.000 0.000 0.271 284 L C -0.575 176.404 176.870 0.181 0.000 0.993 284 L CA -0.598 54.364 54.840 0.203 0.000 0.819 284 L CB 2.073 44.249 42.059 0.195 0.000 1.294 284 L HN 0.485 nan 8.230 nan 0.000 0.414 285 Q N 1.752 121.632 119.800 0.132 0.000 2.309 285 Q HA 0.803 5.143 4.340 -0.000 0.000 0.264 285 Q C -0.355 175.537 176.000 -0.181 0.000 1.008 285 Q CA -0.500 55.347 55.803 0.073 0.000 0.853 285 Q CB 2.357 31.203 28.738 0.180 0.000 1.314 285 Q HN 0.755 nan 8.270 nan 0.000 0.448 286 T N -2.105 112.314 114.554 -0.223 0.000 2.864 286 T HA 0.869 5.219 4.350 -0.000 0.000 0.299 286 T C -0.578 173.930 174.700 -0.319 0.000 1.166 286 T CA -0.737 61.103 62.100 -0.432 0.000 1.007 286 T CB 1.765 70.517 68.868 -0.194 0.000 1.219 286 T HN 0.590 nan 8.240 nan 0.000 0.506 287 S N 0.090 115.611 115.700 -0.297 0.000 2.550 287 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 287 S C -1.822 172.701 174.600 -0.129 0.000 1.145 287 S CA -1.019 57.135 58.200 -0.076 0.000 0.852 287 S CB 0.741 64.059 63.200 0.196 0.000 1.119 287 S HN 0.721 nan 8.310 nan 0.000 0.465 288 Y N 0.956 121.301 120.300 0.075 0.000 2.310 288 Y HA 0.676 5.226 4.550 -0.000 0.000 0.326 288 Y C 1.281 177.211 175.900 0.051 0.000 1.151 288 Y CA 0.741 58.876 58.100 0.058 0.000 1.195 288 Y CB 1.442 39.932 38.460 0.051 0.000 1.210 288 Y HN 1.098 nan 8.280 nan 0.000 0.483 289 G N 0.879 109.811 108.800 0.220 0.000 3.019 289 G HA2 0.255 4.215 3.960 -0.000 0.000 0.152 289 G HA3 0.255 4.215 3.960 -0.000 0.000 0.152 289 G C -0.988 173.958 174.900 0.076 0.000 1.320 289 G CA -0.647 44.524 45.100 0.119 0.000 1.013 289 G HN 0.544 nan 8.290 nan 0.000 0.593 290 E N -0.483 119.718 120.200 0.001 0.000 2.313 290 E HA 0.264 4.614 4.350 -0.000 0.000 0.272 290 E C -0.247 176.307 176.600 -0.078 0.000 1.038 290 E CA -0.479 55.836 56.400 -0.143 0.000 0.863 290 E CB 0.196 29.726 29.700 -0.284 0.000 1.060 290 E HN 0.544 nan 8.360 nan 0.000 0.402 291 H N 2.059 121.145 119.070 0.027 0.000 2.820 291 H HA -0.167 4.389 4.556 -0.000 0.000 0.295 291 H C 0.064 175.408 175.328 0.027 0.000 1.187 291 H CA 0.876 56.933 56.048 0.015 0.000 1.144 291 H CB -2.056 27.714 29.762 0.013 0.000 1.354 291 H HN 0.581 nan 8.280 nan 0.000 0.395 292 S N -2.756 113.010 115.700 0.109 0.000 3.476 292 S HA -0.177 4.293 4.470 -0.000 0.000 0.309 292 S C 0.758 175.542 174.600 0.306 0.000 1.222 292 S CA 0.686 58.964 58.200 0.131 0.000 0.922 292 S CB -1.247 61.962 63.200 0.015 0.000 1.023 292 S HN 0.378 nan 8.310 nan 0.000 0.591 293 V N 2.575 122.631 119.914 0.237 0.000 2.470 293 V HA 0.244 4.364 4.120 -0.000 0.000 0.276 293 V C 0.606 176.802 176.094 0.171 0.000 1.040 293 V CA -0.096 62.308 62.300 0.173 0.000 1.008 293 V CB 1.196 33.090 31.823 0.118 0.000 0.990 293 V HN 0.470 nan 8.190 nan 0.000 0.477 294 L N 5.407 126.671 121.223 0.069 0.000 2.334 294 L HA 0.573 4.913 4.340 -0.000 0.000 0.277 294 L C 0.073 176.884 176.870 -0.097 0.000 1.075 294 L CA 0.355 55.119 54.840 -0.127 0.000 0.804 294 L CB 1.852 43.764 42.059 -0.246 0.000 1.174 294 L HN 0.681 nan 8.230 nan 0.000 0.438 295 T N 5.537 120.021 114.554 -0.116 0.000 2.841 295 T HA 0.534 4.884 4.350 -0.000 0.000 0.283 295 T C -0.047 174.580 174.700 -0.122 0.000 1.000 295 T CA -0.318 61.756 62.100 -0.044 0.000 0.977 295 T CB 1.535 70.447 68.868 0.073 0.000 0.979 295 T HN 0.380 nan 8.240 nan 0.000 0.446 296 I N 4.291 124.845 120.570 -0.026 0.000 2.304 296 I HA 0.257 4.426 4.170 -0.000 0.000 0.291 296 I C 0.321 176.533 176.117 0.159 0.000 1.018 296 I CA -0.923 60.377 61.300 0.000 0.000 1.260 296 I CB 0.558 38.635 38.000 0.128 0.000 1.390 296 I HN 0.541 nan 8.210 nan 0.000 0.475 297 H N 3.902 123.043 119.070 0.120 0.000 2.690 297 H HA 0.267 4.823 4.556 -0.000 0.000 0.365 297 H C 0.255 175.610 175.328 0.046 0.000 1.142 297 H CA -0.420 55.675 56.048 0.078 0.000 1.417 297 H CB 0.751 30.548 29.762 0.060 0.000 1.446 297 H HN 0.543 nan 8.280 nan 0.000 0.599 298 T N -1.235 113.381 114.554 0.103 0.000 2.881 298 T HA 0.414 4.764 4.350 -0.000 0.000 0.291 298 T C 0.330 175.009 174.700 -0.035 0.000 0.990 298 T CA -0.869 61.196 62.100 -0.058 0.000 0.976 298 T CB 0.994 69.699 68.868 -0.272 0.000 0.970 298 T HN 0.649 nan 8.240 nan 0.000 0.438 307 A N 1.534 124.374 122.820 0.033 0.000 2.351 307 A HA 0.670 4.990 4.320 -0.000 0.000 0.257 307 A C -0.006 177.584 177.584 0.009 0.000 1.087 307 A CA 0.254 52.302 52.037 0.018 0.000 0.798 307 A CB 0.586 19.599 19.000 0.022 0.000 1.033 307 A HN 1.027 nan 8.150 nan 0.000 0.488 308 S N 1.374 117.073 115.700 -0.001 0.000 2.707 308 S HA 0.619 5.089 4.470 -0.000 0.000 0.303 308 S C 0.253 174.849 174.600 -0.006 0.000 1.132 308 S CA -0.089 58.109 58.200 -0.004 0.000 1.046 308 S CB 0.851 64.044 63.200 -0.012 0.000 1.004 308 S HN 1.607 nan 8.310 nan 0.000 0.483 309 G N 1.852 110.652 108.800 -0.001 0.000 2.720 309 G HA2 0.130 4.090 3.960 -0.000 0.000 0.237 309 G HA3 0.130 4.090 3.960 -0.000 0.000 0.237 309 G C 0.579 175.477 174.900 -0.004 0.000 1.239 309 G CA -0.484 44.615 45.100 -0.001 0.000 0.847 309 G HN 0.877 nan 8.290 nan 0.000 0.593 310 K N 0.457 120.856 120.400 -0.003 0.000 2.283 310 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 310 K C 2.582 179.181 176.600 -0.002 0.000 1.048 310 K CA 1.256 57.541 56.287 -0.003 0.000 0.948 310 K CB -0.162 32.337 32.500 -0.001 0.000 0.742 310 K HN 0.483 nan 8.250 nan 0.000 0.458 311 A N 1.110 123.929 122.820 -0.001 0.000 1.872 311 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 311 A C 1.942 179.525 177.584 -0.002 0.000 1.187 311 A CA 1.063 53.099 52.037 -0.001 0.000 0.614 311 A CB -0.410 18.590 19.000 0.000 0.000 0.826 311 A HN 0.287 nan 8.150 nan 0.000 0.442 312 I N -0.563 120.006 120.570 -0.003 0.000 2.454 312 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 312 I C 2.683 178.796 176.117 -0.007 0.000 1.156 312 I CA 1.092 62.389 61.300 -0.005 0.000 1.433 312 I CB -0.336 37.661 38.000 -0.005 0.000 1.082 312 I HN 0.364 nan 8.210 nan 0.000 0.432 313 Q N 0.959 120.755 119.800 -0.008 0.000 2.050 313 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 313 Q C 2.182 178.178 176.000 -0.007 0.000 0.980 313 Q CA 2.099 57.896 55.803 -0.010 0.000 0.840 313 Q CB -0.243 28.488 28.738 -0.011 0.000 0.898 313 Q HN 0.415 nan 8.270 nan 0.000 0.424 314 T N 0.410 114.962 114.554 -0.004 0.000 2.995 314 T HA -0.020 4.330 4.350 -0.000 0.000 0.269 314 T C 1.859 176.557 174.700 -0.003 0.000 1.091 314 T CA 0.777 62.876 62.100 -0.002 0.000 1.128 314 T CB 0.048 68.916 68.868 0.000 0.000 0.891 314 T HN 0.051 nan 8.240 nan 0.000 0.492 315 V N 0.949 120.861 119.914 -0.005 0.000 2.626 315 V HA -0.070 4.050 4.120 -0.000 0.000 0.252 315 V C 2.196 178.285 176.094 -0.009 0.000 1.067 315 V CA 1.075 63.371 62.300 -0.006 0.000 1.081 315 V CB -0.440 31.379 31.823 -0.007 0.000 0.686 315 V HN 0.381 nan 8.190 nan 0.000 0.468 316 I N -0.669 119.895 120.570 -0.009 0.000 2.500 316 I HA -0.065 4.105 4.170 -0.000 0.000 0.252 316 I C 2.343 178.456 176.117 -0.007 0.000 1.142 316 I CA 1.235 62.528 61.300 -0.011 0.000 1.451 316 I CB -0.376 37.617 38.000 -0.011 0.000 1.093 316 I HN 0.103 nan 8.210 nan 0.000 0.430 317 K N 0.876 121.274 120.400 -0.004 0.000 2.057 317 K HA -0.100 4.219 4.320 -0.000 0.000 0.206 317 K C 1.549 178.149 176.600 0.000 0.000 1.050 317 K CA 1.398 57.686 56.287 0.001 0.000 0.935 317 K CB -0.884 31.617 32.500 0.003 0.000 0.715 317 K HN 0.490 nan 8.250 nan 0.000 0.439 318 N N 0.960 119.659 118.700 -0.002 0.000 2.635 318 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 318 N C 0.748 176.254 175.510 -0.007 0.000 1.155 318 N CA 0.979 54.027 53.050 -0.003 0.000 0.927 318 N CB -0.230 38.255 38.487 -0.003 0.000 0.976 318 N HN 0.095 nan 8.380 nan 0.000 0.448 319 D N 0.858 121.253 120.400 -0.010 0.000 2.144 319 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 319 D C 1.485 177.777 176.300 -0.013 0.000 0.978 319 D CA 1.019 55.009 54.000 -0.017 0.000 0.833 319 D CB -0.058 40.728 40.800 -0.024 0.000 0.961 319 D HN 0.491 nan 8.370 nan 0.000 0.470 320 E N 0.121 120.318 120.200 -0.004 0.000 2.152 320 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 320 E C 1.116 177.718 176.600 0.003 0.000 0.983 320 E CA -0.060 56.342 56.400 0.003 0.000 0.818 320 E CB 0.272 29.979 29.700 0.012 0.000 0.758 320 E HN 0.273 nan 8.360 nan 0.000 0.467 321 L N 0.000 121.224 121.223 0.002 0.000 2.949 321 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 321 L CA 0.000 54.841 54.840 0.002 0.000 0.813 321 L CB 0.000 42.060 42.059 0.002 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502