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 3gaz_1_A DATA FIRST_RESID 6 DATA SEQUENCE PTXIAAVVEE ANGPFVLRKL ARPQPAPGQV LVQIEASGTN PLDAKIRAGE DATA SEQUENCE APHAQQPLPA ILGXDLAGTV VAVGPEVDSF RVGDAVFGLT GGVGGLQGTH DATA SEQUENCE AQFAAVDARL LASKPAALTX RQASVLPLVF ITAWEGLVDR AQVQDGQTVL DATA SEQUENCE IQGGGGGVGH VAIQIALARG ARVFATARGS DLEYVRDLGA TPIDASREPE DATA SEQUENCE DYAAEHTAGQ GFDLVYDTLG GPVLDASFSA VKRFGHVVSC LGWGTHKLAP DATA SEQUENCE LSFKQATYSG VFTLHTLLAN EGLAHFGEXL READALVQTG KLAPRLDPRT DATA SEQUENCE FSIAEIGSAY DAVLGRNDVP RQRGKIAITV E 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.264 177.300 -0.059 0.000 1.155 6 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 6 P CB 0.000 31.638 31.700 -0.104 0.000 0.726 10 A N 3.671 126.545 122.820 0.090 0.000 2.572 10 A HA 0.982 5.302 4.320 0.000 0.000 0.295 10 A C -1.046 176.609 177.584 0.119 0.000 1.072 10 A CA -0.399 51.701 52.037 0.105 0.000 0.691 10 A CB 2.023 21.088 19.000 0.109 0.000 1.291 10 A HN 1.102 nan 8.150 nan 0.000 0.404 11 A N 0.758 123.676 122.820 0.164 0.000 2.274 11 A HA 0.644 4.964 4.320 0.000 0.000 0.309 11 A C -0.600 177.136 177.584 0.254 0.000 1.226 11 A CA -0.358 51.809 52.037 0.217 0.000 0.853 11 A CB 0.318 19.463 19.000 0.242 0.000 1.146 11 A HN 1.305 nan 8.150 nan 0.000 0.518 12 V N 3.422 123.450 119.914 0.190 0.000 2.495 12 V HA 0.334 4.454 4.120 0.000 0.000 0.298 12 V C -0.186 175.945 176.094 0.062 0.000 1.031 12 V CA -0.614 61.762 62.300 0.127 0.000 0.871 12 V CB 1.758 33.623 31.823 0.071 0.000 0.988 12 V HN 0.604 nan 8.190 nan 0.000 0.432 13 V N 4.770 124.685 119.914 0.001 0.000 2.348 13 V HA 0.246 4.366 4.120 0.000 0.000 0.270 13 V C 1.040 177.082 176.094 -0.086 0.000 1.037 13 V CA -0.083 62.128 62.300 -0.148 0.000 0.872 13 V CB 0.867 32.543 31.823 -0.244 0.000 1.002 13 V HN 1.016 nan 8.190 nan 0.000 0.464 14 E N 3.427 123.579 120.200 -0.080 0.000 2.112 14 E HA -0.008 4.342 4.350 0.000 0.000 0.190 14 E C 0.533 177.098 176.600 -0.058 0.000 0.979 14 E CA 0.606 56.975 56.400 -0.052 0.000 0.814 14 E CB 0.408 30.086 29.700 -0.037 0.000 0.762 14 E HN 0.852 nan 8.360 nan 0.000 0.460 15 E N 0.099 120.251 120.200 -0.080 0.000 2.449 15 E HA 0.486 4.836 4.350 0.000 0.000 0.278 15 E C -1.052 175.491 176.600 -0.095 0.000 0.992 15 E CA -1.018 55.339 56.400 -0.073 0.000 0.807 15 E CB 0.875 30.541 29.700 -0.056 0.000 1.350 15 E HN -0.042 nan 8.360 nan 0.000 0.462 16 A N 2.042 124.814 122.820 -0.080 0.000 2.580 16 A HA 0.017 4.337 4.320 0.000 0.000 0.244 16 A C 0.623 178.149 177.584 -0.096 0.000 1.045 16 A CA 0.748 52.733 52.037 -0.087 0.000 0.761 16 A CB -0.794 18.166 19.000 -0.067 0.000 0.962 16 A HN 0.752 nan 8.150 nan 0.000 0.512 17 N N -0.052 118.577 118.700 -0.118 0.000 2.778 17 N HA -0.174 4.566 4.740 0.000 0.000 0.249 17 N C 0.608 176.038 175.510 -0.133 0.000 1.069 17 N CA 1.531 54.511 53.050 -0.117 0.000 0.831 17 N CB -1.675 36.767 38.487 -0.075 0.000 1.142 17 N HN 1.176 nan 8.380 nan 0.000 0.573 18 G N 0.968 109.671 108.800 -0.160 0.000 2.634 18 G HA2 0.429 4.389 3.960 0.000 0.000 0.255 18 G HA3 0.429 4.389 3.960 0.000 0.000 0.255 18 G C -1.953 172.810 174.900 -0.229 0.000 1.205 18 G CA -0.510 44.497 45.100 -0.154 0.000 0.884 18 G HN 0.050 nan 8.290 nan 0.000 0.549 19 P HA 0.225 nan 4.420 nan 0.000 0.274 19 P C -0.918 176.262 177.300 -0.201 0.000 1.246 19 P CA -0.449 62.572 63.100 -0.132 0.000 0.795 19 P CB 0.777 32.467 31.700 -0.018 0.000 1.006 20 F N 0.198 120.161 119.950 0.022 0.000 2.434 20 F HA 0.115 4.642 4.527 0.000 0.000 0.358 20 F C 0.609 176.426 175.800 0.029 0.000 1.136 20 F CA 0.007 58.027 58.000 0.033 0.000 1.157 20 F CB 0.178 39.199 39.000 0.034 0.000 1.167 20 F HN -0.086 nan 8.300 nan 0.000 0.539 21 V N 5.949 125.946 119.914 0.138 0.000 2.385 21 V HA 0.178 4.298 4.120 0.000 0.000 0.269 21 V C 0.349 176.508 176.094 0.107 0.000 1.043 21 V CA -0.813 61.545 62.300 0.097 0.000 0.906 21 V CB 0.977 32.828 31.823 0.047 0.000 0.995 21 V HN 0.480 nan 8.190 nan 0.000 0.467 22 L N 6.851 128.130 121.223 0.093 0.000 2.410 22 L HA 0.437 4.777 4.340 0.000 0.000 0.273 22 L C 0.359 177.268 176.870 0.064 0.000 1.144 22 L CA 0.096 54.984 54.840 0.080 0.000 0.863 22 L CB 0.188 42.285 42.059 0.063 0.000 1.140 22 L HN 0.559 nan 8.230 nan 0.000 0.463 23 R N 2.732 123.272 120.500 0.067 0.000 2.725 23 R HA 0.365 4.705 4.340 0.000 0.000 0.277 23 R C -0.903 175.431 176.300 0.057 0.000 0.987 23 R CA -0.993 55.140 56.100 0.055 0.000 0.901 23 R CB 2.275 32.606 30.300 0.053 0.000 1.207 23 R HN 0.418 nan 8.270 nan 0.000 0.463 24 K N 3.256 123.684 120.400 0.048 0.000 2.264 24 K HA 0.459 4.779 4.320 0.000 0.000 0.277 24 K C -0.738 175.889 176.600 0.044 0.000 1.067 24 K CA -0.218 56.099 56.287 0.050 0.000 0.900 24 K CB 0.447 32.971 32.500 0.041 0.000 1.124 24 K HN 0.429 nan 8.250 nan 0.000 0.469 25 L N 2.392 123.646 121.223 0.052 0.000 2.256 25 L HA 0.610 4.950 4.340 0.000 0.000 0.261 25 L C -0.077 176.814 176.870 0.034 0.000 1.022 25 L CA -1.592 53.273 54.840 0.042 0.000 0.828 25 L CB 1.622 43.710 42.059 0.048 0.000 1.374 25 L HN 0.639 nan 8.230 nan 0.000 0.436 26 A N 0.982 123.814 122.820 0.020 0.000 2.540 26 A HA 0.168 4.488 4.320 0.000 0.000 0.239 26 A C 0.130 177.714 177.584 0.001 0.000 1.061 26 A CA 0.109 52.148 52.037 0.003 0.000 0.758 26 A CB -0.045 18.954 19.000 -0.001 0.000 0.991 26 A HN 0.736 nan 8.150 nan 0.000 0.502 27 R N 2.850 123.328 120.500 -0.036 0.000 2.389 27 R HA 0.322 4.662 4.340 0.000 0.000 0.295 27 R C -2.422 173.834 176.300 -0.072 0.000 1.075 27 R CA -1.331 54.721 56.100 -0.080 0.000 1.005 27 R CB 0.191 30.349 30.300 -0.237 0.000 0.987 27 R HN 0.480 nan 8.270 nan 0.000 0.452 28 P HA -0.018 nan 4.420 nan 0.000 0.268 28 P C -1.227 176.045 177.300 -0.047 0.000 1.208 28 P CA 0.095 63.185 63.100 -0.017 0.000 0.777 28 P CB 0.619 32.333 31.700 0.024 0.000 0.875 29 Q N 2.364 122.146 119.800 -0.030 0.000 2.340 29 Q HA 0.371 4.711 4.340 0.000 0.000 0.268 29 Q C -2.236 173.756 176.000 -0.014 0.000 1.031 29 Q CA -1.977 53.806 55.803 -0.033 0.000 0.804 29 Q CB 1.581 30.300 28.738 -0.032 0.000 1.286 29 Q HN 0.380 nan 8.270 nan 0.000 0.448 30 P HA 0.120 nan 4.420 nan 0.000 0.271 30 P C -1.094 176.208 177.300 0.003 0.000 1.233 30 P CA 0.090 63.191 63.100 0.003 0.000 0.764 30 P CB 0.975 32.681 31.700 0.009 0.000 0.825 31 A N 6.351 129.174 122.820 0.006 0.000 2.246 31 A HA 0.597 4.917 4.320 0.000 0.000 0.291 31 A C -2.292 175.298 177.584 0.010 0.000 1.103 31 A CA -1.908 50.132 52.037 0.005 0.000 0.844 31 A CB -0.908 18.094 19.000 0.003 0.000 1.136 31 A HN 0.373 nan 8.150 nan 0.000 0.500 32 P HA 0.263 nan 4.420 nan 0.000 0.265 32 P C 0.882 178.192 177.300 0.017 0.000 1.193 32 P CA 2.029 65.136 63.100 0.013 0.000 0.765 32 P CB 0.595 32.300 31.700 0.009 0.000 0.823 33 G N 1.353 110.168 108.800 0.025 0.000 2.199 33 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 33 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 33 G C 0.055 174.980 174.900 0.042 0.000 0.982 33 G CA -0.194 44.925 45.100 0.032 0.000 0.632 33 G HN 0.576 nan 8.290 nan 0.000 0.529 34 Q N -0.408 119.414 119.800 0.036 0.000 2.297 34 Q HA 0.717 5.057 4.340 0.000 0.000 0.269 34 Q C -0.051 175.975 176.000 0.044 0.000 1.051 34 Q CA -0.505 55.320 55.803 0.036 0.000 0.869 34 Q CB 2.891 31.642 28.738 0.021 0.000 1.346 34 Q HN 0.835 nan 8.270 nan 0.000 0.457 35 V N -1.278 118.657 119.914 0.034 0.000 2.876 35 V HA 0.601 4.721 4.120 0.000 0.000 0.312 35 V C -1.179 174.925 176.094 0.017 0.000 1.085 35 V CA -1.190 61.127 62.300 0.029 0.000 0.945 35 V CB 1.662 33.495 31.823 0.017 0.000 1.017 35 V HN 0.612 nan 8.190 nan 0.000 0.428 36 L N 4.022 125.263 121.223 0.029 0.000 2.265 36 L HA 0.675 5.015 4.340 0.000 0.000 0.288 36 L C -0.297 176.623 176.870 0.082 0.000 1.058 36 L CA 0.145 55.018 54.840 0.056 0.000 0.809 36 L CB 1.204 43.289 42.059 0.043 0.000 1.179 36 L HN 0.663 nan 8.230 nan 0.000 0.429 37 V N 5.371 125.339 119.914 0.090 0.000 2.394 37 V HA 0.326 4.446 4.120 0.000 0.000 0.282 37 V C 0.055 176.216 176.094 0.112 0.000 1.031 37 V CA -0.592 61.744 62.300 0.060 0.000 0.881 37 V CB 1.341 33.158 31.823 -0.010 0.000 0.982 37 V HN 0.804 nan 8.190 nan 0.000 0.451 38 Q N 4.702 124.537 119.800 0.058 0.000 2.361 38 Q HA 0.424 4.764 4.340 0.000 0.000 0.250 38 Q C -0.638 175.250 176.000 -0.186 0.000 1.023 38 Q CA -0.370 55.343 55.803 -0.150 0.000 0.915 38 Q CB 0.627 29.328 28.738 -0.062 0.000 1.238 38 Q HN 0.718 nan 8.270 nan 0.000 0.451 39 I N 4.414 124.838 120.570 -0.243 0.000 2.452 39 I HA -0.031 4.139 4.170 0.000 0.000 0.287 39 I C 0.790 176.819 176.117 -0.147 0.000 1.079 39 I CA 0.353 61.566 61.300 -0.145 0.000 1.387 39 I CB 0.851 38.790 38.000 -0.102 0.000 1.404 39 I HN 0.788 nan 8.210 nan 0.000 0.522 40 E N 4.652 124.797 120.200 -0.093 0.000 2.340 40 E HA 0.281 4.631 4.350 0.000 0.000 0.198 40 E C 0.203 176.770 176.600 -0.055 0.000 0.961 40 E CA 0.019 56.372 56.400 -0.079 0.000 0.905 40 E CB 0.672 30.333 29.700 -0.065 0.000 0.884 40 E HN 0.724 nan 8.360 nan 0.000 0.491 41 A N 0.892 123.690 122.820 -0.036 0.000 2.455 41 A HA 0.509 4.829 4.320 0.000 0.000 0.300 41 A C -1.045 176.541 177.584 0.003 0.000 1.040 41 A CA -0.551 51.475 52.037 -0.018 0.000 0.697 41 A CB 2.001 20.992 19.000 -0.014 0.000 1.265 41 A HN -0.036 nan 8.150 nan 0.000 0.407 42 S N 1.431 117.139 115.700 0.014 0.000 2.498 42 S HA 0.639 5.109 4.470 0.000 0.000 0.317 42 S C 0.270 174.895 174.600 0.042 0.000 1.090 42 S CA 0.150 58.381 58.200 0.051 0.000 1.089 42 S CB 0.718 63.988 63.200 0.116 0.000 0.997 42 S HN 1.619 nan 8.310 nan 0.000 0.470 43 G N 3.329 112.161 108.800 0.052 0.000 2.339 43 G HA2 0.469 4.429 3.960 0.000 0.000 0.287 43 G HA3 0.469 4.429 3.960 0.000 0.000 0.287 43 G C 0.297 175.233 174.900 0.061 0.000 1.163 43 G CA -0.381 44.743 45.100 0.040 0.000 0.872 43 G HN 0.820 nan 8.290 nan 0.000 0.464 44 T N 0.295 114.853 114.554 0.006 0.000 2.874 44 T HA 0.595 4.945 4.350 0.000 0.000 0.281 44 T C -0.036 174.730 174.700 0.110 0.000 0.994 44 T CA -0.806 61.324 62.100 0.049 0.000 1.015 44 T CB 1.518 70.201 68.868 -0.310 0.000 1.028 44 T HN 0.487 nan 8.240 nan 0.000 0.523 45 N N 1.281 120.123 118.700 0.237 0.000 2.405 45 N HA 0.375 5.115 4.740 0.000 0.000 0.274 45 N C -2.467 173.183 175.510 0.232 0.000 1.170 45 N CA -1.558 51.602 53.050 0.183 0.000 0.848 45 N CB 2.417 40.987 38.487 0.139 0.000 1.629 45 N HN 0.264 nan 8.380 nan 0.000 0.481 46 P HA -0.185 nan 4.420 nan 0.000 0.217 46 P C 1.341 178.705 177.300 0.106 0.000 1.151 46 P CA 0.698 63.886 63.100 0.147 0.000 0.849 46 P CB 0.285 32.053 31.700 0.114 0.000 0.787 47 L N -0.013 121.272 121.223 0.103 0.000 2.081 47 L HA -0.211 4.129 4.340 0.000 0.000 0.212 47 L C 1.507 178.392 176.870 0.025 0.000 1.080 47 L CA 2.027 56.909 54.840 0.070 0.000 0.754 47 L CB -1.321 40.794 42.059 0.092 0.000 0.893 47 L HN -0.082 nan 8.230 nan 0.000 0.433 48 D N -0.081 120.338 120.400 0.031 0.000 2.133 48 D HA -0.218 4.422 4.640 0.000 0.000 0.195 48 D C 2.177 178.370 176.300 -0.179 0.000 0.997 48 D CA 1.610 55.575 54.000 -0.059 0.000 0.840 48 D CB -0.251 40.531 40.800 -0.031 0.000 0.947 48 D HN 0.535 nan 8.370 nan 0.000 0.452 49 A N 0.817 123.516 122.820 -0.202 0.000 1.930 49 A HA -0.176 4.144 4.320 0.000 0.000 0.217 49 A C 2.090 179.617 177.584 -0.095 0.000 1.175 49 A CA 1.544 53.472 52.037 -0.182 0.000 0.627 49 A CB -0.430 18.526 19.000 -0.074 0.000 0.815 49 A HN 0.164 nan 8.150 nan 0.000 0.443 50 K N -0.225 120.142 120.400 -0.055 0.000 2.097 50 K HA -0.061 4.259 4.320 0.000 0.000 0.205 50 K C 1.742 178.302 176.600 -0.068 0.000 1.050 50 K CA 1.442 57.698 56.287 -0.050 0.000 0.938 50 K CB -0.274 32.205 32.500 -0.034 0.000 0.718 50 K HN 0.506 nan 8.250 nan 0.000 0.442 51 I N 0.611 121.142 120.570 -0.066 0.000 2.315 51 I HA -0.231 3.939 4.170 0.000 0.000 0.248 51 I C 2.703 178.768 176.117 -0.088 0.000 1.117 51 I CA 0.865 62.125 61.300 -0.066 0.000 1.404 51 I CB -0.237 37.734 38.000 -0.047 0.000 1.071 51 I HN 0.216 nan 8.210 nan 0.000 0.419 52 R N 1.474 121.905 120.500 -0.115 0.000 2.096 52 R HA -0.159 4.181 4.340 0.000 0.000 0.235 52 R C 2.099 178.315 176.300 -0.140 0.000 1.127 52 R CA 1.624 57.626 56.100 -0.163 0.000 0.968 52 R CB -0.178 29.988 30.300 -0.224 0.000 0.861 52 R HN 0.346 nan 8.270 nan 0.000 0.440 53 A N -0.155 122.600 122.820 -0.108 0.000 2.235 53 A HA 0.175 4.495 4.320 0.000 0.000 0.208 53 A C 1.259 178.796 177.584 -0.078 0.000 1.172 53 A CA 0.736 52.721 52.037 -0.087 0.000 0.786 53 A CB -0.268 18.691 19.000 -0.068 0.000 0.804 53 A HN 0.588 nan 8.150 nan 0.000 0.479 54 G N -0.380 108.371 108.800 -0.081 0.000 2.221 54 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 54 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 54 G C -0.003 174.851 174.900 -0.075 0.000 1.041 54 G CA 0.521 45.577 45.100 -0.073 0.000 0.807 54 G HN 0.660 nan 8.290 nan 0.000 0.502 55 E N -0.657 119.493 120.200 -0.083 0.000 2.995 55 E HA 0.501 4.851 4.350 0.000 0.000 0.203 55 E C 0.665 177.187 176.600 -0.130 0.000 0.980 55 E CA 0.297 56.639 56.400 -0.097 0.000 1.172 55 E CB 0.970 30.622 29.700 -0.081 0.000 1.088 55 E HN 0.707 nan 8.360 nan 0.000 0.463 56 A N 2.133 124.876 122.820 -0.128 0.000 3.204 56 A HA 0.295 4.615 4.320 0.000 0.000 0.327 56 A C -1.676 175.808 177.584 -0.167 0.000 0.998 56 A CA -1.070 50.875 52.037 -0.154 0.000 0.891 56 A CB 0.199 19.151 19.000 -0.080 0.000 1.061 56 A HN 0.008 nan 8.150 nan 0.000 0.478 57 P HA -0.227 nan 4.420 nan 0.000 0.216 57 P C 0.741 177.979 177.300 -0.102 0.000 1.150 57 P CA 1.409 64.388 63.100 -0.201 0.000 0.837 57 P CB -0.063 31.479 31.700 -0.264 0.000 0.786 58 H N -0.011 119.010 119.070 -0.081 0.000 2.521 58 H HA 0.120 4.676 4.556 0.000 0.000 0.286 58 H C 1.988 177.386 175.328 0.118 0.000 1.034 58 H CA 1.036 57.070 56.048 -0.023 0.000 1.278 58 H CB -0.848 28.798 29.762 -0.194 0.000 1.386 58 H HN 0.204 nan 8.280 nan 0.000 0.567 59 A N 0.390 123.295 122.820 0.142 0.000 2.072 59 A HA -0.052 4.268 4.320 0.000 0.000 0.216 59 A C 1.027 178.656 177.584 0.076 0.000 1.156 59 A CA 0.201 52.307 52.037 0.114 0.000 0.701 59 A CB -0.043 18.990 19.000 0.055 0.000 0.816 59 A HN 0.431 nan 8.150 nan 0.000 0.458 60 Q N -1.533 118.301 119.800 0.057 0.000 2.435 60 Q HA -0.240 4.100 4.340 0.000 0.000 0.312 60 Q C -0.185 175.825 176.000 0.018 0.000 1.333 60 Q CA 0.887 56.712 55.803 0.038 0.000 0.883 60 Q CB -1.495 27.277 28.738 0.058 0.000 1.170 60 Q HN 0.701 nan 8.270 nan 0.000 0.443 61 Q N 0.940 120.743 119.800 0.004 0.000 2.907 61 Q HA 0.278 4.619 4.340 0.000 0.000 0.262 61 Q C -2.352 173.637 176.000 -0.017 0.000 0.997 61 Q CA -1.794 54.006 55.803 -0.006 0.000 0.797 61 Q CB 1.026 29.759 28.738 -0.008 0.000 1.228 61 Q HN 0.169 nan 8.270 nan 0.000 0.466 62 P HA 0.105 nan 4.420 nan 0.000 0.272 62 P C -0.637 176.649 177.300 -0.024 0.000 1.230 62 P CA -0.173 62.913 63.100 -0.022 0.000 0.788 62 P CB 1.264 32.954 31.700 -0.017 0.000 0.949 63 L N 2.156 123.360 121.223 -0.032 0.000 2.375 63 L HA 0.474 4.814 4.340 0.000 0.000 0.268 63 L C -1.486 175.369 176.870 -0.026 0.000 1.058 63 L CA -2.156 52.663 54.840 -0.034 0.000 0.803 63 L CB 0.527 42.555 42.059 -0.051 0.000 1.212 63 L HN 0.355 nan 8.230 nan 0.000 0.451 64 P HA 0.438 nan 4.420 nan 0.000 0.272 64 P C -1.158 176.135 177.300 -0.011 0.000 1.230 64 P CA -0.222 62.865 63.100 -0.020 0.000 0.788 64 P CB 1.535 33.228 31.700 -0.012 0.000 0.949 65 A N 1.502 124.319 122.820 -0.005 0.000 2.567 65 A HA 0.527 4.847 4.320 0.000 0.000 0.291 65 A C -1.164 176.439 177.584 0.033 0.000 1.048 65 A CA -0.758 51.284 52.037 0.008 0.000 0.661 65 A CB 0.529 19.526 19.000 -0.005 0.000 1.288 65 A HN 0.422 nan 8.150 nan 0.000 0.424 66 I N 1.963 122.556 120.570 0.038 0.000 2.315 66 I HA 0.335 4.505 4.170 0.000 0.000 0.291 66 I C -0.094 176.019 176.117 -0.007 0.000 1.006 66 I CA -0.172 61.167 61.300 0.064 0.000 1.265 66 I CB 0.837 38.873 38.000 0.061 0.000 1.387 66 I HN 0.501 nan 8.210 nan 0.000 0.475 67 L N 5.306 126.511 121.223 -0.030 0.000 2.544 67 L HA 0.863 5.203 4.340 0.000 0.000 0.256 67 L C 0.756 177.178 176.870 -0.746 0.000 1.097 67 L CA -0.643 54.069 54.840 -0.214 0.000 0.812 67 L CB 0.938 42.990 42.059 -0.010 0.000 1.440 67 L HN 0.806 nan 8.230 nan 0.000 0.496 71 L N -1.540 119.700 121.223 0.028 0.000 2.491 71 L HA 1.061 5.401 4.340 0.000 0.000 0.254 71 L C -1.589 175.322 176.870 0.068 0.000 1.048 71 L CA -1.040 53.820 54.840 0.034 0.000 0.855 71 L CB 1.763 43.828 42.059 0.011 0.000 1.466 71 L HN 0.515 nan 8.230 nan 0.000 0.409 72 A N -0.553 122.297 122.820 0.050 0.000 2.465 72 A HA 0.987 5.307 4.320 0.000 0.000 0.292 72 A C -0.357 177.228 177.584 0.002 0.000 1.041 72 A CA 0.318 52.393 52.037 0.062 0.000 0.718 72 A CB 1.115 20.144 19.000 0.049 0.000 1.266 72 A HN 1.760 nan 8.150 nan 0.000 0.403 73 G N -0.129 108.665 108.800 -0.010 0.000 2.510 73 G HA2 0.660 4.620 3.960 0.000 0.000 0.277 73 G HA3 0.660 4.620 3.960 0.000 0.000 0.277 73 G C -0.992 173.885 174.900 -0.038 0.000 1.223 73 G CA 0.159 45.236 45.100 -0.038 0.000 0.887 73 G HN 0.986 nan 8.290 nan 0.000 0.485 74 T N 0.087 114.618 114.554 -0.038 0.000 2.893 74 T HA 0.553 4.903 4.350 0.000 0.000 0.293 74 T C -0.454 174.240 174.700 -0.011 0.000 1.027 74 T CA -0.298 61.788 62.100 -0.023 0.000 0.988 74 T CB 2.023 70.886 68.868 -0.008 0.000 1.043 74 T HN 0.488 nan 8.240 nan 0.000 0.461 75 V N 3.776 123.680 119.914 -0.016 0.000 2.508 75 V HA 0.140 4.260 4.120 0.000 0.000 0.281 75 V C 1.325 177.445 176.094 0.043 0.000 1.041 75 V CA 0.145 62.444 62.300 -0.001 0.000 1.016 75 V CB 0.938 32.755 31.823 -0.010 0.000 0.984 75 V HN 0.873 nan 8.190 nan 0.000 0.478 76 V N 1.710 121.666 119.914 0.070 0.000 3.556 76 V HA 0.796 4.916 4.120 0.000 0.000 0.287 76 V C 0.472 176.599 176.094 0.054 0.000 1.422 76 V CA 0.532 62.881 62.300 0.081 0.000 1.038 76 V CB 0.101 32.012 31.823 0.147 0.000 0.850 76 V HN 0.928 nan 8.190 nan 0.000 0.437 77 A N -0.288 122.560 122.820 0.046 0.000 2.594 77 A HA 0.798 5.118 4.320 0.000 0.000 0.296 77 A C -1.312 176.293 177.584 0.035 0.000 1.061 77 A CA -0.380 51.674 52.037 0.029 0.000 0.689 77 A CB 2.028 21.031 19.000 0.005 0.000 1.280 77 A HN 0.439 nan 8.150 nan 0.000 0.406 78 V N 1.251 121.187 119.914 0.036 0.000 2.604 78 V HA 0.734 4.854 4.120 0.000 0.000 0.305 78 V C 0.986 177.101 176.094 0.034 0.000 1.043 78 V CA -0.002 62.327 62.300 0.048 0.000 0.888 78 V CB 1.784 33.646 31.823 0.066 0.000 0.995 78 V HN 1.412 nan 8.190 nan 0.000 0.429 79 G N 4.140 112.961 108.800 0.035 0.000 2.580 79 G HA2 0.552 4.512 3.960 0.000 0.000 0.278 79 G HA3 0.552 4.512 3.960 0.000 0.000 0.278 79 G C -2.752 172.163 174.900 0.025 0.000 1.212 79 G CA -1.248 43.866 45.100 0.024 0.000 0.939 79 G HN 0.543 nan 8.290 nan 0.000 0.513 80 P HA 0.200 nan 4.420 nan 0.000 0.272 80 P C -0.124 177.187 177.300 0.018 0.000 1.240 80 P CA 0.063 63.173 63.100 0.016 0.000 0.791 80 P CB 0.420 32.126 31.700 0.010 0.000 0.978 81 E N -2.527 117.683 120.200 0.016 0.000 2.971 81 E HA -0.151 4.199 4.350 0.000 0.000 0.278 81 E C -0.865 175.748 176.600 0.021 0.000 1.009 81 E CA 0.125 56.534 56.400 0.015 0.000 0.862 81 E CB -1.651 28.057 29.700 0.012 0.000 1.436 81 E HN 0.094 nan 8.360 nan 0.000 0.434 82 V N 1.201 121.133 119.914 0.029 0.000 2.409 82 V HA 0.231 4.351 4.120 0.000 0.000 0.291 82 V C 0.436 176.548 176.094 0.030 0.000 1.020 82 V CA 0.302 62.627 62.300 0.042 0.000 0.848 82 V CB 1.666 33.535 31.823 0.076 0.000 0.990 82 V HN 0.326 nan 8.190 nan 0.000 0.430 83 D N 1.292 121.694 120.400 0.003 0.000 2.520 83 D HA -0.020 4.620 4.640 0.000 0.000 0.223 83 D C 1.506 177.756 176.300 -0.083 0.000 1.186 83 D CA 0.644 54.631 54.000 -0.022 0.000 0.821 83 D CB 0.363 41.148 40.800 -0.026 0.000 1.072 83 D HN 0.468 nan 8.370 nan 0.000 0.518 84 S N -0.871 114.747 115.700 -0.138 0.000 2.496 84 S HA 0.208 4.678 4.470 0.000 0.000 0.224 84 S C 0.035 174.201 174.600 -0.723 0.000 0.996 84 S CA -0.147 57.809 58.200 -0.407 0.000 0.927 84 S CB -0.399 62.529 63.200 -0.453 0.000 0.774 84 S HN 0.138 nan 8.310 nan 0.000 0.524 85 F N 0.724 120.681 119.950 0.012 0.000 2.601 85 F HA 0.620 5.147 4.527 0.000 0.000 0.309 85 F C 0.271 176.079 175.800 0.014 0.000 1.089 85 F CA -1.059 56.950 58.000 0.015 0.000 0.940 85 F CB 1.827 40.839 39.000 0.019 0.000 1.273 85 F HN -0.223 nan 8.300 nan 0.000 0.450 86 R N 0.517 121.150 120.500 0.221 0.000 2.892 86 R HA 0.722 5.062 4.340 0.000 0.000 0.265 86 R C -1.340 175.028 176.300 0.114 0.000 1.025 86 R CA -1.298 54.877 56.100 0.125 0.000 0.982 86 R CB 2.308 32.655 30.300 0.079 0.000 1.185 86 R HN 0.371 nan 8.270 nan 0.000 0.484 87 V N 1.759 121.719 119.914 0.077 0.000 2.617 87 V HA 0.111 4.231 4.120 0.000 0.000 0.304 87 V C 1.324 177.451 176.094 0.056 0.000 1.040 87 V CA 2.047 64.383 62.300 0.060 0.000 1.149 87 V CB 0.700 32.550 31.823 0.046 0.000 0.914 87 V HN 1.163 nan 8.190 nan 0.000 0.487 88 G N 3.874 112.704 108.800 0.050 0.000 2.238 88 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 88 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 88 G C -0.068 174.858 174.900 0.044 0.000 0.996 88 G CA -0.085 45.040 45.100 0.041 0.000 0.632 88 G HN 0.656 nan 8.290 nan 0.000 0.503 89 D N 1.744 122.185 120.400 0.069 0.000 2.425 89 D HA 0.533 5.173 4.640 0.000 0.000 0.247 89 D C 0.768 177.089 176.300 0.035 0.000 1.147 89 D CA 0.996 55.050 54.000 0.090 0.000 0.879 89 D CB 1.303 42.230 40.800 0.212 0.000 1.179 89 D HN 0.733 nan 8.370 nan 0.000 0.456 90 A N 2.244 125.082 122.820 0.030 0.000 2.366 90 A HA 0.538 4.858 4.320 0.000 0.000 0.272 90 A C 0.200 177.787 177.584 0.005 0.000 1.135 90 A CA -0.430 51.605 52.037 -0.002 0.000 0.804 90 A CB 0.375 19.366 19.000 -0.015 0.000 1.064 90 A HN 0.420 nan 8.150 nan 0.000 0.499 91 V N -0.089 119.813 119.914 -0.020 0.000 3.167 91 V HA 0.990 5.110 4.120 0.000 0.000 0.310 91 V C -0.812 175.376 176.094 0.158 0.000 1.207 91 V CA -0.976 61.337 62.300 0.021 0.000 1.059 91 V CB 1.668 33.344 31.823 -0.244 0.000 1.079 91 V HN 1.557 nan 8.190 nan 0.000 0.446 92 F N -0.979 118.900 119.950 -0.118 0.000 2.668 92 F HA 1.077 5.604 4.527 0.000 0.000 0.309 92 F C -0.350 175.399 175.800 -0.086 0.000 1.117 92 F CA -0.785 57.159 58.000 -0.093 0.000 0.951 92 F CB 1.276 40.227 39.000 -0.083 0.000 1.323 92 F HN 1.492 nan 8.300 nan 0.000 0.451 93 G N 0.783 109.421 108.800 -0.270 0.000 2.316 93 G HA2 0.515 4.475 3.960 0.000 0.000 0.296 93 G HA3 0.515 4.475 3.960 0.000 0.000 0.296 93 G C -2.827 171.968 174.900 -0.174 0.000 1.399 93 G CA -0.801 44.077 45.100 -0.371 0.000 0.833 93 G HN 1.162 nan 8.290 nan 0.000 0.565 94 L N 1.588 122.724 121.223 -0.145 0.000 2.259 94 L HA 0.677 5.017 4.340 0.000 0.000 0.288 94 L C 1.364 178.273 176.870 0.064 0.000 1.051 94 L CA 0.835 55.650 54.840 -0.041 0.000 0.824 94 L CB 0.718 42.716 42.059 -0.102 0.000 1.206 94 L HN 0.908 nan 8.230 nan 0.000 0.429 95 T N 0.605 115.179 114.554 0.034 0.000 2.955 95 T HA 0.649 4.999 4.350 0.000 0.000 0.251 95 T C 0.634 175.349 174.700 0.024 0.000 1.002 95 T CA 0.320 62.440 62.100 0.033 0.000 0.970 95 T CB 0.418 69.288 68.868 0.003 0.000 1.091 95 T HN 0.735 nan 8.240 nan 0.000 0.495 96 G N -0.647 108.163 108.800 0.018 0.000 2.529 96 G HA2 0.469 4.429 3.960 0.000 0.000 0.238 96 G HA3 0.469 4.429 3.960 0.000 0.000 0.238 96 G C 0.523 175.420 174.900 -0.005 0.000 1.207 96 G CA 0.003 45.106 45.100 0.005 0.000 0.928 96 G HN 1.079 nan 8.290 nan 0.000 0.495 97 G N -1.996 106.792 108.800 -0.021 0.000 2.199 97 G HA2 0.167 4.127 3.960 0.000 0.000 0.254 97 G HA3 0.167 4.127 3.960 0.000 0.000 0.254 97 G C 0.597 175.489 174.900 -0.014 0.000 0.982 97 G CA 1.392 46.470 45.100 -0.037 0.000 0.632 97 G HN 2.224 nan 8.290 nan 0.000 0.529 98 V N -4.584 115.330 119.914 -0.001 0.000 3.130 98 V HA 0.924 5.044 4.120 0.000 0.000 0.310 98 V C 1.357 177.454 176.094 0.005 0.000 1.158 98 V CA 0.210 62.516 62.300 0.010 0.000 1.029 98 V CB 1.198 33.036 31.823 0.024 0.000 1.057 98 V HN 2.102 nan 8.190 nan 0.000 0.436 99 G N 0.051 108.859 108.800 0.013 0.000 2.296 99 G HA2 0.127 4.087 3.960 0.000 0.000 0.282 99 G HA3 0.127 4.087 3.960 0.000 0.000 0.282 99 G C 1.627 176.527 174.900 -0.001 0.000 1.014 99 G CA 1.377 46.482 45.100 0.007 0.000 0.812 99 G HN 2.953 nan 8.290 nan 0.000 0.508 100 G N -1.987 106.812 108.800 -0.001 0.000 2.176 100 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 100 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 100 G C 0.489 175.386 174.900 -0.004 0.000 0.979 100 G CA 0.462 45.560 45.100 -0.003 0.000 0.641 100 G HN 1.313 nan 8.290 nan 0.000 0.530 101 L N 1.224 122.443 121.223 -0.006 0.000 2.380 101 L HA 0.304 4.644 4.340 0.000 0.000 0.273 101 L C 1.270 178.137 176.870 -0.004 0.000 1.138 101 L CA -0.411 54.425 54.840 -0.006 0.000 0.832 101 L CB 1.034 43.088 42.059 -0.009 0.000 1.124 101 L HN 0.371 nan 8.230 nan 0.000 0.454 102 Q N 1.814 121.615 119.800 0.002 0.000 2.315 102 Q HA 0.086 4.426 4.340 0.000 0.000 0.289 102 Q C 0.256 176.252 176.000 -0.007 0.000 1.044 102 Q CA 0.091 55.897 55.803 0.006 0.000 0.920 102 Q CB 0.959 29.709 28.738 0.020 0.000 1.214 102 Q HN 0.797 nan 8.270 nan 0.000 0.392 103 G N 1.341 110.127 108.800 -0.025 0.000 2.621 103 G HA2 0.112 4.072 3.960 0.000 0.000 0.271 103 G HA3 0.112 4.072 3.960 0.000 0.000 0.271 103 G C 0.620 175.488 174.900 -0.054 0.000 1.236 103 G CA 0.163 45.217 45.100 -0.077 0.000 0.958 103 G HN 0.793 nan 8.290 nan 0.000 0.512 104 T N -3.406 111.094 114.554 -0.090 0.000 3.122 104 T HA 0.125 4.475 4.350 0.000 0.000 0.250 104 T C 0.676 175.433 174.700 0.095 0.000 1.067 104 T CA 0.130 62.230 62.100 -0.000 0.000 0.966 104 T CB -0.416 68.460 68.868 0.015 0.000 1.002 104 T HN 0.559 nan 8.240 nan 0.000 0.542 105 H N 1.853 120.946 119.070 0.038 0.000 2.966 105 H HA 0.611 5.167 4.556 0.000 0.000 0.217 105 H C 0.447 175.793 175.328 0.030 0.000 1.906 105 H CA -0.548 55.515 56.048 0.024 0.000 1.351 105 H CB -0.258 29.535 29.762 0.052 0.000 1.722 105 H HN 0.535 nan 8.280 nan 0.000 0.562 106 A N 0.654 123.543 122.820 0.115 0.000 2.606 106 A HA 0.168 4.488 4.320 0.000 0.000 0.293 106 A C 0.457 178.033 177.584 -0.013 0.000 1.082 106 A CA -0.805 51.275 52.037 0.072 0.000 0.685 106 A CB 1.523 20.579 19.000 0.092 0.000 1.284 106 A HN 0.478 nan 8.150 nan 0.000 0.408 107 Q N -0.489 119.280 119.800 -0.052 0.000 2.230 107 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 107 Q C -0.839 174.772 176.000 -0.648 0.000 0.963 107 Q CA 1.393 56.999 55.803 -0.327 0.000 0.866 107 Q CB 0.009 28.558 28.738 -0.315 0.000 0.931 107 Q HN 0.627 nan 8.270 nan 0.000 0.452 108 F N -1.343 118.617 119.950 0.017 0.000 2.613 108 F HA 0.674 5.202 4.527 0.000 0.000 0.314 108 F C -0.759 175.045 175.800 0.007 0.000 1.075 108 F CA -1.272 56.734 58.000 0.008 0.000 0.945 108 F CB 1.896 40.899 39.000 0.006 0.000 1.310 108 F HN -0.286 nan 8.300 nan 0.000 0.467 109 A N 0.906 123.850 122.820 0.206 0.000 2.513 109 A HA 0.774 5.094 4.320 0.000 0.000 0.296 109 A C -1.633 175.999 177.584 0.080 0.000 1.052 109 A CA -0.584 51.518 52.037 0.107 0.000 0.714 109 A CB 0.901 19.935 19.000 0.056 0.000 1.279 109 A HN 1.170 nan 8.150 nan 0.000 0.397 110 A N 1.847 124.699 122.820 0.054 0.000 2.302 110 A HA 0.630 4.950 4.320 0.000 0.000 0.295 110 A C -0.325 177.270 177.584 0.018 0.000 1.235 110 A CA -0.224 51.832 52.037 0.032 0.000 0.876 110 A CB -0.045 18.967 19.000 0.021 0.000 1.133 110 A HN 1.392 nan 8.150 nan 0.000 0.533 111 V N 2.931 122.850 119.914 0.009 0.000 2.735 111 V HA 0.247 4.367 4.120 0.000 0.000 0.310 111 V C -0.091 176.007 176.094 0.006 0.000 1.061 111 V CA -0.970 61.330 62.300 0.000 0.000 0.913 111 V CB 1.952 33.764 31.823 -0.017 0.000 1.005 111 V HN 0.940 nan 8.190 nan 0.000 0.428 112 D N 2.801 123.206 120.400 0.008 0.000 2.434 112 D HA 0.130 4.770 4.640 0.000 0.000 0.252 112 D C 1.194 177.521 176.300 0.045 0.000 1.185 112 D CA 0.600 54.612 54.000 0.020 0.000 0.886 112 D CB 1.943 42.745 40.800 0.003 0.000 1.148 112 D HN 0.699 nan 8.370 nan 0.000 0.483 113 A N 5.701 128.573 122.820 0.086 0.000 1.997 113 A HA -0.250 4.070 4.320 0.000 0.000 0.221 113 A C 2.113 179.821 177.584 0.206 0.000 1.172 113 A CA 1.344 53.494 52.037 0.188 0.000 0.645 113 A CB -0.244 18.906 19.000 0.250 0.000 0.813 113 A HN 0.743 nan 8.150 nan 0.000 0.454 114 R N -0.745 119.824 120.500 0.115 0.000 2.193 114 R HA -0.008 4.332 4.340 0.000 0.000 0.229 114 R C 1.571 177.928 176.300 0.095 0.000 1.110 114 R CA 1.174 57.330 56.100 0.092 0.000 0.988 114 R CB -0.389 29.937 30.300 0.043 0.000 0.871 114 R HN 0.537 nan 8.270 nan 0.000 0.458 115 L N 0.455 121.725 121.223 0.077 0.000 2.492 115 L HA 0.082 4.423 4.340 0.000 0.000 0.223 115 L C 0.646 177.535 176.870 0.031 0.000 1.132 115 L CA 0.195 55.088 54.840 0.089 0.000 0.850 115 L CB 0.007 42.107 42.059 0.068 0.000 0.966 115 L HN 0.066 nan 8.230 nan 0.000 0.454 116 L N -0.384 120.862 121.223 0.038 0.000 2.352 116 L HA 0.729 5.069 4.340 0.000 0.000 0.269 116 L C -0.130 176.826 176.870 0.144 0.000 1.034 116 L CA -0.515 54.303 54.840 -0.037 0.000 0.806 116 L CB 1.614 43.514 42.059 -0.264 0.000 1.244 116 L HN -0.100 nan 8.230 nan 0.000 0.447 117 A N 0.630 123.505 122.820 0.093 0.000 2.549 117 A HA 0.616 4.936 4.320 0.000 0.000 0.297 117 A C -0.703 177.112 177.584 0.384 0.000 1.061 117 A CA -0.502 51.702 52.037 0.278 0.000 0.690 117 A CB 1.521 20.564 19.000 0.072 0.000 1.287 117 A HN 0.546 nan 8.150 nan 0.000 0.402 118 S N 1.211 117.162 115.700 0.419 0.000 2.558 118 S HA 0.118 4.588 4.470 0.000 0.000 0.288 118 S C 0.438 175.165 174.600 0.212 0.000 1.318 118 S CA 0.115 58.497 58.200 0.304 0.000 1.056 118 S CB 0.300 63.630 63.200 0.216 0.000 0.853 118 S HN 0.643 nan 8.310 nan 0.000 0.505 119 K N 2.941 123.374 120.400 0.054 0.000 2.350 119 K HA 0.145 4.465 4.320 0.000 0.000 0.279 119 K C -2.615 173.808 176.600 -0.295 0.000 1.027 119 K CA -1.603 54.520 56.287 -0.273 0.000 0.969 119 K CB 0.095 32.471 32.500 -0.207 0.000 0.954 119 K HN 0.199 nan 8.250 nan 0.000 0.474 120 P HA -0.048 nan 4.420 nan 0.000 0.263 120 P C -0.339 176.840 177.300 -0.201 0.000 1.195 120 P CA 0.140 63.065 63.100 -0.291 0.000 0.762 120 P CB 1.083 32.572 31.700 -0.352 0.000 0.799 121 A N 4.723 127.470 122.820 -0.123 0.000 1.940 121 A HA -0.196 4.124 4.320 0.000 0.000 0.219 121 A C 2.012 179.545 177.584 -0.086 0.000 1.176 121 A CA 2.093 54.077 52.037 -0.088 0.000 0.631 121 A CB -1.350 17.616 19.000 -0.057 0.000 0.814 121 A HN 0.542 nan 8.150 nan 0.000 0.446 122 A N -1.155 121.611 122.820 -0.089 0.000 2.206 122 A HA 0.401 4.721 4.320 0.000 0.000 0.211 122 A C 0.871 178.406 177.584 -0.082 0.000 1.158 122 A CA 0.181 52.175 52.037 -0.073 0.000 0.761 122 A CB -0.307 18.657 19.000 -0.059 0.000 0.801 122 A HN 0.435 nan 8.150 nan 0.000 0.473 123 L N 0.472 121.625 121.223 -0.117 0.000 2.334 123 L HA 0.363 4.703 4.340 0.000 0.000 0.275 123 L C 0.990 177.795 176.870 -0.108 0.000 1.036 123 L CA -0.701 54.069 54.840 -0.118 0.000 0.807 123 L CB 1.656 43.612 42.059 -0.171 0.000 1.231 123 L HN 0.313 nan 8.230 nan 0.000 0.438 127 Q N 0.863 120.646 119.800 -0.028 0.000 2.096 127 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 127 Q C 1.956 177.941 176.000 -0.024 0.000 0.982 127 Q CA 2.107 57.896 55.803 -0.023 0.000 0.850 127 Q CB -0.040 28.674 28.738 -0.040 0.000 0.901 127 Q HN 0.372 nan 8.270 nan 0.000 0.422 128 A N 0.890 123.664 122.820 -0.076 0.000 1.969 128 A HA -0.167 4.153 4.320 0.000 0.000 0.218 128 A C 2.216 179.859 177.584 0.099 0.000 1.169 128 A CA 1.562 53.529 52.037 -0.116 0.000 0.635 128 A CB -0.580 18.229 19.000 -0.319 0.000 0.810 128 A HN 0.458 nan 8.150 nan 0.000 0.445 129 S N 0.188 115.929 115.700 0.069 0.000 2.419 129 S HA -0.104 4.366 4.470 0.000 0.000 0.233 129 S C 1.465 176.121 174.600 0.094 0.000 1.016 129 S CA 1.399 59.655 58.200 0.094 0.000 0.974 129 S CB -0.987 62.240 63.200 0.046 0.000 0.786 129 S HN 1.065 nan 8.310 nan 0.000 0.492 130 V N -2.072 117.893 119.914 0.086 0.000 3.596 130 V HA 0.426 4.546 4.120 0.000 0.000 0.289 130 V C 1.631 177.802 176.094 0.127 0.000 1.336 130 V CA 0.080 62.434 62.300 0.089 0.000 1.137 130 V CB -0.326 31.539 31.823 0.069 0.000 0.966 130 V HN 0.326 nan 8.190 nan 0.000 0.428 131 L N 0.354 121.671 121.223 0.157 0.000 2.200 131 L HA 0.362 4.702 4.340 0.000 0.000 0.200 131 L C -0.110 176.848 176.870 0.146 0.000 1.072 131 L CA 1.300 56.250 54.840 0.183 0.000 0.787 131 L CB -1.132 41.061 42.059 0.222 0.000 0.957 131 L HN 0.202 nan 8.230 nan 0.000 0.459 132 P HA -0.275 nan 4.420 nan 0.000 0.207 132 P C 1.796 179.053 177.300 -0.072 0.000 1.115 132 P CA 1.716 64.754 63.100 -0.103 0.000 0.956 132 P CB -0.175 31.422 31.700 -0.172 0.000 0.774 133 L N -0.097 121.098 121.223 -0.048 0.000 1.971 133 L HA -0.167 4.173 4.340 0.000 0.000 0.215 133 L C 2.271 179.140 176.870 -0.001 0.000 1.072 133 L CA 2.150 56.965 54.840 -0.042 0.000 0.758 133 L CB -1.574 40.492 42.059 0.011 0.000 0.889 133 L HN -0.050 nan 8.230 nan 0.000 0.433 134 V N -2.823 117.117 119.914 0.044 0.000 2.407 134 V HA -0.264 3.856 4.120 0.000 0.000 0.248 134 V C 2.389 178.487 176.094 0.006 0.000 1.055 134 V CA 1.900 64.218 62.300 0.032 0.000 1.049 134 V CB -1.581 30.273 31.823 0.052 0.000 0.662 134 V HN 0.480 nan 8.190 nan 0.000 0.455 135 F N 1.072 120.981 119.950 -0.068 0.000 2.113 135 F HA -0.024 4.503 4.527 0.000 0.000 0.297 135 F C 2.121 177.906 175.800 -0.025 0.000 1.103 135 F CA 2.099 60.068 58.000 -0.052 0.000 1.248 135 F CB -0.159 38.807 39.000 -0.057 0.000 0.999 135 F HN 0.066 nan 8.300 nan 0.000 0.475 136 I N -0.371 120.231 120.570 0.053 0.000 2.226 136 I HA -0.330 3.840 4.170 0.000 0.000 0.245 136 I C 2.207 178.308 176.117 -0.025 0.000 1.100 136 I CA 1.747 63.001 61.300 -0.077 0.000 1.374 136 I CB -0.804 36.981 38.000 -0.358 0.000 1.057 136 I HN 0.180 nan 8.210 nan 0.000 0.413 137 T N 0.706 115.250 114.554 -0.016 0.000 2.708 137 T HA -0.153 4.197 4.350 0.000 0.000 0.266 137 T C 2.071 176.824 174.700 0.088 0.000 1.037 137 T CA 1.490 63.627 62.100 0.062 0.000 1.146 137 T CB -0.322 68.589 68.868 0.072 0.000 0.865 137 T HN 0.480 nan 8.240 nan 0.000 0.435 138 A N 1.146 123.925 122.820 -0.067 0.000 1.902 138 A HA -0.114 4.206 4.320 0.000 0.000 0.217 138 A C 2.165 179.722 177.584 -0.044 0.000 1.181 138 A CA 1.275 53.215 52.037 -0.161 0.000 0.623 138 A CB -0.993 17.802 19.000 -0.342 0.000 0.818 138 A HN 0.727 nan 8.150 nan 0.000 0.443 139 W N 1.085 122.183 121.300 -0.336 0.000 2.381 139 W HA -0.120 4.540 4.660 0.000 0.000 0.301 139 W C 1.753 178.231 176.519 -0.068 0.000 1.205 139 W CA 1.804 58.985 57.345 -0.273 0.000 1.285 139 W CB -0.266 28.964 29.460 -0.383 0.000 1.133 139 W HN 0.560 nan 8.180 nan 0.000 0.521 140 E N -0.526 119.810 120.200 0.227 0.000 2.153 140 E HA -0.151 4.199 4.350 0.000 0.000 0.194 140 E C 2.321 178.935 176.600 0.024 0.000 0.988 140 E CA 1.332 57.843 56.400 0.186 0.000 0.811 140 E CB -0.614 29.205 29.700 0.200 0.000 0.746 140 E HN 0.313 nan 8.360 nan 0.000 0.466 141 G N 1.157 109.974 108.800 0.028 0.000 2.395 141 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 141 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 141 G C 1.603 176.379 174.900 -0.206 0.000 1.177 141 G CA 0.083 45.089 45.100 -0.157 0.000 0.794 141 G HN 0.046 nan 8.290 nan 0.000 0.532 142 L N 0.009 121.179 121.223 -0.087 0.000 2.109 142 L HA 0.015 4.355 4.340 0.000 0.000 0.207 142 L C 2.671 179.346 176.870 -0.325 0.000 1.086 142 L CA 0.425 55.155 54.840 -0.183 0.000 0.760 142 L CB -0.208 41.751 42.059 -0.167 0.000 0.910 142 L HN 0.123 nan 8.230 nan 0.000 0.437 143 V N -1.500 118.122 119.914 -0.486 0.000 2.602 143 V HA -0.047 4.073 4.120 0.000 0.000 0.235 143 V C 1.882 177.823 176.094 -0.256 0.000 1.087 143 V CA 0.813 62.790 62.300 -0.538 0.000 1.117 143 V CB -0.316 30.790 31.823 -1.196 0.000 0.820 143 V HN 0.212 nan 8.190 nan 0.000 0.490 144 D N 0.516 120.829 120.400 -0.145 0.000 2.092 144 D HA -0.147 4.493 4.640 0.000 0.000 0.193 144 D C 2.370 178.651 176.300 -0.032 0.000 0.994 144 D CA 1.346 55.353 54.000 0.013 0.000 0.828 144 D CB -0.151 40.737 40.800 0.146 0.000 0.963 144 D HN 0.189 nan 8.370 nan 0.000 0.450 145 R N 0.294 120.745 120.500 -0.081 0.000 2.057 145 R HA 0.182 4.522 4.340 0.000 0.000 0.224 145 R C 2.063 178.311 176.300 -0.087 0.000 1.136 145 R CA 1.012 57.061 56.100 -0.085 0.000 0.968 145 R CB -0.754 29.448 30.300 -0.163 0.000 0.863 145 R HN 0.132 nan 8.270 nan 0.000 0.433 146 A N 0.513 123.187 122.820 -0.243 0.000 2.147 146 A HA 0.005 4.325 4.320 0.000 0.000 0.211 146 A C 0.335 177.864 177.584 -0.091 0.000 1.160 146 A CA 0.044 51.937 52.037 -0.239 0.000 0.781 146 A CB 0.070 18.811 19.000 -0.431 0.000 0.842 146 A HN 0.330 nan 8.150 nan 0.000 0.475 147 Q N -0.790 118.938 119.800 -0.120 0.000 2.439 147 Q HA -0.142 4.198 4.340 0.000 0.000 0.325 147 Q C -0.028 175.919 176.000 -0.088 0.000 1.372 147 Q CA 0.651 56.394 55.803 -0.099 0.000 0.909 147 Q CB -2.106 26.609 28.738 -0.039 0.000 1.167 147 Q HN 0.545 nan 8.270 nan 0.000 0.418 148 V N 0.960 120.799 119.914 -0.126 0.000 2.625 148 V HA -0.135 3.985 4.120 0.000 0.000 0.305 148 V C 0.501 176.560 176.094 -0.059 0.000 1.055 148 V CA 0.778 63.027 62.300 -0.084 0.000 1.209 148 V CB 0.685 32.445 31.823 -0.106 0.000 0.877 148 V HN 0.339 nan 8.190 nan 0.000 0.489 149 Q N 4.063 123.852 119.800 -0.019 0.000 2.248 149 Q HA 0.340 4.680 4.340 0.000 0.000 0.263 149 Q C -0.485 175.519 176.000 0.007 0.000 1.007 149 Q CA -0.698 55.102 55.803 -0.005 0.000 0.877 149 Q CB 1.518 30.262 28.738 0.010 0.000 1.315 149 Q HN 0.949 nan 8.270 nan 0.000 0.454 150 D N -0.614 119.791 120.400 0.009 0.000 2.487 150 D HA 0.246 4.886 4.640 0.000 0.000 0.243 150 D C 1.000 177.316 176.300 0.027 0.000 1.154 150 D CA 1.817 55.827 54.000 0.016 0.000 0.876 150 D CB 0.201 41.010 40.800 0.015 0.000 1.161 150 D HN 0.700 nan 8.370 nan 0.000 0.478 151 G N 2.743 111.564 108.800 0.035 0.000 2.217 151 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 151 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 151 G C 0.317 175.259 174.900 0.072 0.000 0.990 151 G CA 0.164 45.293 45.100 0.049 0.000 0.627 151 G HN 0.614 nan 8.290 nan 0.000 0.522 152 Q N 1.373 121.216 119.800 0.072 0.000 2.354 152 Q HA 0.476 4.817 4.340 0.000 0.000 0.244 152 Q C 0.635 176.727 176.000 0.153 0.000 0.969 152 Q CA 0.580 56.443 55.803 0.100 0.000 0.885 152 Q CB 0.727 29.515 28.738 0.083 0.000 1.241 152 Q HN 0.495 nan 8.270 nan 0.000 0.461 153 T N -1.443 113.238 114.554 0.211 0.000 2.780 153 T HA 0.489 4.839 4.350 0.000 0.000 0.294 153 T C -0.216 174.704 174.700 0.367 0.000 0.949 153 T CA -0.761 61.556 62.100 0.362 0.000 1.074 153 T CB 0.667 69.753 68.868 0.363 0.000 0.910 153 T HN 0.235 nan 8.240 nan 0.000 0.501 154 V N 4.359 124.491 119.914 0.363 0.000 2.540 154 V HA 0.553 4.673 4.120 0.000 0.000 0.302 154 V C -0.576 175.575 176.094 0.095 0.000 1.035 154 V CA -1.005 61.411 62.300 0.194 0.000 0.873 154 V CB 1.642 33.522 31.823 0.094 0.000 0.992 154 V HN 0.924 nan 8.190 nan 0.000 0.428 155 L N 6.441 127.579 121.223 -0.143 0.000 2.298 155 L HA 0.629 4.969 4.340 0.000 0.000 0.284 155 L C -0.761 176.008 176.870 -0.168 0.000 1.013 155 L CA 0.006 54.606 54.840 -0.401 0.000 0.824 155 L CB 1.140 42.609 42.059 -0.983 0.000 1.221 155 L HN 0.425 nan 8.230 nan 0.000 0.418 156 I N 5.066 125.559 120.570 -0.129 0.000 2.312 156 I HA 0.309 4.479 4.170 0.000 0.000 0.290 156 I C -0.100 175.967 176.117 -0.083 0.000 1.008 156 I CA -0.418 60.839 61.300 -0.073 0.000 1.226 156 I CB 1.341 39.287 38.000 -0.090 0.000 1.371 156 I HN 0.580 nan 8.210 nan 0.000 0.468 157 Q N 4.707 124.487 119.800 -0.033 0.000 2.337 157 Q HA 0.397 4.737 4.340 0.000 0.000 0.255 157 Q C 0.779 176.774 176.000 -0.008 0.000 0.997 157 Q CA -0.149 55.639 55.803 -0.025 0.000 0.925 157 Q CB 1.455 30.203 28.738 0.017 0.000 1.212 157 Q HN 0.952 nan 8.270 nan 0.000 0.436 158 G N 2.246 111.037 108.800 -0.015 0.000 2.356 158 G HA2 -0.206 3.754 3.960 0.000 0.000 0.233 158 G HA3 -0.206 3.754 3.960 0.000 0.000 0.233 158 G C 0.754 175.662 174.900 0.013 0.000 1.105 158 G CA -0.173 44.931 45.100 0.007 0.000 0.861 158 G HN 0.748 nan 8.290 nan 0.000 0.493 159 G N -0.088 108.719 108.800 0.012 0.000 2.470 159 G HA2 0.194 4.154 3.960 0.000 0.000 0.220 159 G HA3 0.194 4.154 3.960 0.000 0.000 0.220 159 G C 1.584 176.574 174.900 0.151 0.000 1.121 159 G CA 1.461 46.590 45.100 0.048 0.000 0.766 159 G HN 1.518 nan 8.290 nan 0.000 0.553 160 G N 0.061 108.933 108.800 0.119 0.000 2.777 160 G HA2 0.382 4.342 3.960 0.000 0.000 0.211 160 G HA3 0.382 4.342 3.960 0.000 0.000 0.211 160 G C 0.943 175.845 174.900 0.003 0.000 1.149 160 G CA 0.580 45.739 45.100 0.097 0.000 0.785 160 G HN 0.619 nan 8.290 nan 0.000 0.536 161 G N -0.403 108.428 108.800 0.052 0.000 2.588 161 G HA2 0.397 4.357 3.960 0.000 0.000 0.278 161 G HA3 0.397 4.357 3.960 0.000 0.000 0.278 161 G C 1.304 176.304 174.900 0.166 0.000 1.307 161 G CA 0.184 45.316 45.100 0.052 0.000 1.016 161 G HN 0.214 nan 8.290 nan 0.000 0.503 162 G N -1.159 107.724 108.800 0.138 0.000 2.545 162 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 162 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 162 G C 1.665 176.676 174.900 0.185 0.000 1.218 162 G CA 1.655 46.887 45.100 0.221 0.000 0.787 162 G HN 0.495 nan 8.290 nan 0.000 0.571 163 V N 1.575 121.516 119.914 0.044 0.000 2.453 163 V HA 0.004 4.124 4.120 0.000 0.000 0.247 163 V C 3.146 179.127 176.094 -0.188 0.000 1.048 163 V CA 1.771 64.010 62.300 -0.103 0.000 1.049 163 V CB -1.086 30.656 31.823 -0.134 0.000 0.672 163 V HN 0.472 nan 8.190 nan 0.000 0.457 164 G N 1.154 109.902 108.800 -0.086 0.000 2.491 164 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 164 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 164 G C 1.446 176.337 174.900 -0.014 0.000 1.180 164 G CA 1.332 46.383 45.100 -0.082 0.000 0.774 164 G HN 0.729 nan 8.290 nan 0.000 0.562 165 H N 0.842 119.923 119.070 0.019 0.000 2.421 165 H HA -0.054 4.502 4.556 0.000 0.000 0.298 165 H C 2.419 177.781 175.328 0.058 0.000 1.087 165 H CA 1.886 57.999 56.048 0.108 0.000 1.330 165 H CB -0.885 29.035 29.762 0.263 0.000 1.388 165 H HN 0.399 nan 8.280 nan 0.000 0.526 166 V N -0.917 118.658 119.914 -0.565 0.000 2.649 166 V HA 0.209 4.329 4.120 0.000 0.000 0.248 166 V C 2.917 178.876 176.094 -0.225 0.000 1.054 166 V CA 0.941 63.015 62.300 -0.377 0.000 1.073 166 V CB -1.020 30.598 31.823 -0.343 0.000 0.699 166 V HN 0.495 nan 8.190 nan 0.000 0.463 167 A N 0.998 123.657 122.820 -0.268 0.000 1.933 167 A HA -0.043 4.277 4.320 0.000 0.000 0.218 167 A C 2.208 179.693 177.584 -0.164 0.000 1.175 167 A CA 2.072 53.946 52.037 -0.273 0.000 0.628 167 A CB -0.651 18.085 19.000 -0.440 0.000 0.814 167 A HN 0.540 nan 8.150 nan 0.000 0.444 168 I N -0.476 120.019 120.570 -0.126 0.000 2.163 168 I HA -0.344 3.826 4.170 0.000 0.000 0.243 168 I C 2.799 178.874 176.117 -0.070 0.000 1.085 168 I CA 1.756 63.004 61.300 -0.088 0.000 1.347 168 I CB -0.435 37.523 38.000 -0.069 0.000 1.044 168 I HN 0.460 nan 8.210 nan 0.000 0.408 169 Q N 0.319 120.089 119.800 -0.049 0.000 2.167 169 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 169 Q C 2.328 178.338 176.000 0.017 0.000 0.970 169 Q CA 1.296 57.094 55.803 -0.009 0.000 0.855 169 Q CB -0.001 28.755 28.738 0.030 0.000 0.911 169 Q HN 0.557 nan 8.270 nan 0.000 0.438 170 I N 0.618 121.189 120.570 0.001 0.000 2.202 170 I HA -0.258 3.912 4.170 0.000 0.000 0.242 170 I C 2.450 178.550 176.117 -0.028 0.000 1.091 170 I CA 0.905 62.218 61.300 0.022 0.000 1.368 170 I CB -0.418 37.540 38.000 -0.070 0.000 1.058 170 I HN 0.160 nan 8.210 nan 0.000 0.410 171 A N 1.030 123.811 122.820 -0.065 0.000 1.883 171 A HA -0.196 4.124 4.320 0.000 0.000 0.217 171 A C 2.302 179.864 177.584 -0.038 0.000 1.186 171 A CA 1.554 53.555 52.037 -0.060 0.000 0.624 171 A CB -0.943 18.024 19.000 -0.054 0.000 0.822 171 A HN 0.375 nan 8.150 nan 0.000 0.444 172 L N -0.857 120.343 121.223 -0.038 0.000 2.017 172 L HA -0.212 4.128 4.340 0.000 0.000 0.208 172 L C 3.105 179.968 176.870 -0.011 0.000 1.073 172 L CA 1.138 55.957 54.840 -0.035 0.000 0.745 172 L CB -0.539 41.491 42.059 -0.049 0.000 0.894 172 L HN 0.443 nan 8.230 nan 0.000 0.432 173 A N 0.027 122.853 122.820 0.011 0.000 1.978 173 A HA -0.183 4.137 4.320 0.000 0.000 0.220 173 A C 2.171 179.775 177.584 0.032 0.000 1.170 173 A CA 1.358 53.416 52.037 0.036 0.000 0.636 173 A CB -0.457 18.590 19.000 0.080 0.000 0.810 173 A HN 0.383 nan 8.150 nan 0.000 0.448 174 R N -1.262 119.245 120.500 0.013 0.000 2.335 174 R HA 0.233 4.573 4.340 0.000 0.000 0.223 174 R C 1.145 177.444 176.300 -0.001 0.000 0.940 174 R CA 0.473 56.574 56.100 0.001 0.000 1.086 174 R CB -0.156 30.118 30.300 -0.043 0.000 1.073 174 R HN 0.670 nan 8.270 nan 0.000 0.504 175 G N 0.325 109.126 108.800 0.002 0.000 2.157 175 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 175 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 175 G C 0.244 175.148 174.900 0.007 0.000 0.979 175 G CA 0.042 45.145 45.100 0.004 0.000 0.650 175 G HN 0.516 nan 8.290 nan 0.000 0.529 176 A N -0.112 122.710 122.820 0.002 0.000 2.304 176 A HA 0.766 5.086 4.320 0.000 0.000 0.271 176 A C 0.716 178.307 177.584 0.012 0.000 1.091 176 A CA -0.286 51.764 52.037 0.022 0.000 0.812 176 A CB 0.427 19.442 19.000 0.024 0.000 1.056 176 A HN 0.411 nan 8.150 nan 0.000 0.489 177 R N 0.907 121.441 120.500 0.057 0.000 2.205 177 R HA 0.390 4.730 4.340 0.000 0.000 0.342 177 R C -1.173 175.118 176.300 -0.015 0.000 1.058 177 R CA -0.268 55.837 56.100 0.009 0.000 0.904 177 R CB 0.797 31.180 30.300 0.139 0.000 1.089 177 R HN 0.462 nan 8.270 nan 0.000 0.471 178 V N 5.087 124.871 119.914 -0.216 0.000 2.481 178 V HA 0.448 4.568 4.120 0.000 0.000 0.286 178 V C -0.244 175.538 176.094 -0.521 0.000 1.042 178 V CA -0.343 61.834 62.300 -0.204 0.000 0.928 178 V CB 0.914 32.651 31.823 -0.144 0.000 0.986 178 V HN 0.487 nan 8.190 nan 0.000 0.462 179 F N 1.948 121.826 119.950 -0.120 0.000 2.576 179 F HA 0.851 5.378 4.527 0.000 0.000 0.313 179 F C 0.189 175.838 175.800 -0.251 0.000 1.078 179 F CA -0.646 57.236 58.000 -0.196 0.000 0.921 179 F CB 2.248 41.129 39.000 -0.199 0.000 1.232 179 F HN 0.598 nan 8.300 nan 0.000 0.459 180 A N 0.853 123.627 122.820 -0.077 0.000 2.488 180 A HA 0.685 5.005 4.320 0.000 0.000 0.298 180 A C -0.678 176.823 177.584 -0.137 0.000 1.044 180 A CA -0.792 51.173 52.037 -0.120 0.000 0.693 180 A CB 1.119 20.069 19.000 -0.084 0.000 1.272 180 A HN 0.746 nan 8.150 nan 0.000 0.402 181 T N -0.146 114.306 114.554 -0.170 0.000 2.882 181 T HA 0.832 5.182 4.350 0.000 0.000 0.287 181 T C 0.037 174.700 174.700 -0.060 0.000 0.992 181 T CA 0.188 62.197 62.100 -0.153 0.000 1.076 181 T CB 1.453 70.206 68.868 -0.193 0.000 0.961 181 T HN 2.222 nan 8.240 nan 0.000 0.490 182 A N 2.358 125.162 122.820 -0.028 0.000 2.586 182 A HA 0.749 5.069 4.320 0.000 0.000 0.290 182 A C -0.796 176.798 177.584 0.016 0.000 1.086 182 A CA -1.194 50.847 52.037 0.006 0.000 0.665 182 A CB 1.243 20.259 19.000 0.027 0.000 1.279 182 A HN 0.688 nan 8.150 nan 0.000 0.423 183 R N 0.199 120.711 120.500 0.021 0.000 2.500 183 R HA 0.432 4.772 4.340 0.000 0.000 0.275 183 R C 1.704 178.019 176.300 0.025 0.000 1.051 183 R CA 0.334 56.448 56.100 0.023 0.000 1.088 183 R CB 0.662 30.974 30.300 0.020 0.000 1.063 183 R HN 1.201 nan 8.270 nan 0.000 0.511 184 G N 1.336 110.152 108.800 0.026 0.000 2.867 184 G HA2 -0.460 3.500 3.960 0.000 0.000 0.244 184 G HA3 -0.460 3.500 3.960 0.000 0.000 0.244 184 G C 1.326 176.242 174.900 0.027 0.000 1.151 184 G CA 2.243 47.359 45.100 0.026 0.000 0.750 184 G HN 0.686 nan 8.290 nan 0.000 0.652 185 S N -0.054 115.658 115.700 0.020 0.000 2.420 185 S HA -0.120 4.350 4.470 0.000 0.000 0.237 185 S C 1.632 176.250 174.600 0.030 0.000 1.023 185 S CA 2.018 60.229 58.200 0.017 0.000 0.991 185 S CB -0.181 63.020 63.200 0.001 0.000 0.792 185 S HN 0.488 nan 8.310 nan 0.000 0.488 186 D N 1.018 121.442 120.400 0.039 0.000 2.367 186 D HA 0.251 4.891 4.640 0.000 0.000 0.207 186 D C 1.800 178.169 176.300 0.115 0.000 1.034 186 D CA 0.120 54.170 54.000 0.083 0.000 0.861 186 D CB -0.118 40.720 40.800 0.064 0.000 0.943 186 D HN 0.375 nan 8.370 nan 0.000 0.515 187 L N 0.828 122.091 121.223 0.066 0.000 2.081 187 L HA -0.211 4.129 4.340 0.000 0.000 0.212 187 L C 2.452 179.348 176.870 0.042 0.000 1.080 187 L CA 1.176 56.044 54.840 0.046 0.000 0.754 187 L CB -0.213 41.867 42.059 0.035 0.000 0.893 187 L HN -0.062 nan 8.230 nan 0.000 0.433 188 E N -0.385 119.849 120.200 0.056 0.000 2.072 188 E HA -0.253 4.097 4.350 0.000 0.000 0.191 188 E C 2.014 178.644 176.600 0.050 0.000 0.985 188 E CA 1.232 57.658 56.400 0.044 0.000 0.801 188 E CB -0.329 29.401 29.700 0.049 0.000 0.750 188 E HN 0.449 nan 8.360 nan 0.000 0.452 189 Y N 0.029 120.319 120.300 -0.016 0.000 2.145 189 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 189 Y C 2.014 177.904 175.900 -0.017 0.000 1.145 189 Y CA 1.722 59.811 58.100 -0.018 0.000 1.148 189 Y CB -0.453 37.991 38.460 -0.025 0.000 0.981 189 Y HN -0.061 nan 8.280 nan 0.000 0.507 190 V N 1.369 121.217 119.914 -0.110 0.000 2.343 190 V HA -0.305 3.815 4.120 0.000 0.000 0.247 190 V C 2.614 178.589 176.094 -0.199 0.000 1.051 190 V CA 2.279 64.468 62.300 -0.185 0.000 1.036 190 V CB -0.775 31.024 31.823 -0.041 0.000 0.654 190 V HN 0.390 nan 8.190 nan 0.000 0.451 191 R N -0.078 120.346 120.500 -0.126 0.000 2.083 191 R HA -0.208 4.132 4.340 0.000 0.000 0.237 191 R C 2.162 178.380 176.300 -0.137 0.000 1.137 191 R CA 2.068 58.102 56.100 -0.109 0.000 0.951 191 R CB -0.485 29.780 30.300 -0.058 0.000 0.851 191 R HN 0.516 nan 8.270 nan 0.000 0.434 192 D N 0.636 120.941 120.400 -0.157 0.000 2.123 192 D HA -0.179 4.461 4.640 0.000 0.000 0.196 192 D C 1.940 178.124 176.300 -0.194 0.000 0.992 192 D CA 1.198 55.104 54.000 -0.156 0.000 0.833 192 D CB -0.038 40.674 40.800 -0.148 0.000 0.954 192 D HN 0.311 nan 8.370 nan 0.000 0.455 193 L N -0.478 120.566 121.223 -0.299 0.000 2.265 193 L HA -0.085 4.255 4.340 0.000 0.000 0.215 193 L C 1.685 178.458 176.870 -0.162 0.000 1.117 193 L CA 1.064 55.754 54.840 -0.251 0.000 0.782 193 L CB -0.168 41.702 42.059 -0.315 0.000 0.914 193 L HN 0.214 nan 8.230 nan 0.000 0.441 194 G N -1.038 107.668 108.800 -0.158 0.000 2.154 194 G HA2 -0.105 3.855 3.960 0.000 0.000 0.186 194 G HA3 -0.105 3.855 3.960 0.000 0.000 0.186 194 G C 0.095 174.895 174.900 -0.168 0.000 1.000 194 G CA -0.166 44.853 45.100 -0.135 0.000 0.664 194 G HN 0.484 nan 8.290 nan 0.000 0.513 195 A N -0.184 122.523 122.820 -0.189 0.000 2.311 195 A HA 0.855 5.175 4.320 0.000 0.000 0.334 195 A C 0.394 177.830 177.584 -0.246 0.000 1.139 195 A CA 0.213 52.106 52.037 -0.240 0.000 0.830 195 A CB 0.972 19.852 19.000 -0.200 0.000 1.234 195 A HN 0.646 nan 8.150 nan 0.000 0.483 196 T N 4.312 118.648 114.554 -0.363 0.000 2.727 196 T HA 0.413 4.763 4.350 0.000 0.000 0.295 196 T C -2.370 172.245 174.700 -0.142 0.000 0.915 196 T CA -0.557 61.380 62.100 -0.271 0.000 1.066 196 T CB 0.319 68.938 68.868 -0.415 0.000 0.891 196 T HN 0.511 nan 8.240 nan 0.000 0.516 197 P HA 0.360 nan 4.420 nan 0.000 0.275 197 P C -0.773 176.529 177.300 0.002 0.000 1.227 197 P CA -0.305 62.773 63.100 -0.037 0.000 0.781 197 P CB 0.906 32.597 31.700 -0.015 0.000 0.906 198 I N 1.827 122.382 120.570 -0.024 0.000 2.500 198 I HA 0.172 4.342 4.170 0.000 0.000 0.286 198 I C 0.329 176.433 176.117 -0.022 0.000 1.063 198 I CA -0.769 60.521 61.300 -0.016 0.000 1.062 198 I CB 1.952 39.847 38.000 -0.175 0.000 1.223 198 I HN 0.247 nan 8.210 nan 0.000 0.435 199 D N 5.286 125.709 120.400 0.038 0.000 2.472 199 D HA 0.026 4.666 4.640 0.000 0.000 0.248 199 D C 1.105 177.429 176.300 0.041 0.000 1.174 199 D CA 0.295 54.321 54.000 0.043 0.000 0.883 199 D CB 1.546 42.386 40.800 0.065 0.000 1.149 199 D HN 0.744 nan 8.370 nan 0.000 0.488 200 A N 3.240 126.075 122.820 0.025 0.000 2.234 200 A HA -0.171 4.149 4.320 0.000 0.000 0.216 200 A C 2.032 179.662 177.584 0.076 0.000 1.167 200 A CA 1.587 53.644 52.037 0.034 0.000 0.698 200 A CB -0.269 18.746 19.000 0.024 0.000 0.779 200 A HN 0.592 nan 8.150 nan 0.000 0.475 201 S N -0.819 114.929 115.700 0.079 0.000 2.528 201 S HA 0.125 4.595 4.470 0.000 0.000 0.219 201 S C 0.916 175.584 174.600 0.113 0.000 0.985 201 S CA -0.408 57.842 58.200 0.083 0.000 0.914 201 S CB -0.061 63.177 63.200 0.063 0.000 0.776 201 S HN 0.578 nan 8.310 nan 0.000 0.526 202 R N 1.807 122.404 120.500 0.161 0.000 2.582 202 R HA 0.321 4.661 4.340 0.000 0.000 0.271 202 R C -0.146 176.306 176.300 0.253 0.000 1.078 202 R CA -0.314 55.912 56.100 0.210 0.000 1.127 202 R CB 0.349 30.822 30.300 0.289 0.000 1.038 202 R HN 0.319 nan 8.270 nan 0.000 0.500 203 E N 2.336 122.604 120.200 0.113 0.000 2.349 203 E HA 0.066 4.416 4.350 0.000 0.000 0.265 203 E C -1.713 174.670 176.600 -0.362 0.000 1.064 203 E CA -2.071 54.317 56.400 -0.019 0.000 0.886 203 E CB 0.684 30.356 29.700 -0.047 0.000 1.036 203 E HN 0.350 nan 8.360 nan 0.000 0.413 204 P HA -0.207 nan 4.420 nan 0.000 0.215 204 P C 1.186 178.042 177.300 -0.740 0.000 1.157 204 P CA 1.489 63.942 63.100 -1.078 0.000 0.868 204 P CB 0.222 31.730 31.700 -0.319 0.000 0.788 205 E N -0.213 119.776 120.200 -0.352 0.000 2.160 205 E HA -0.216 4.134 4.350 0.000 0.000 0.195 205 E C 1.037 177.515 176.600 -0.204 0.000 0.991 205 E CA 1.401 57.668 56.400 -0.222 0.000 0.810 205 E CB -1.099 28.517 29.700 -0.139 0.000 0.742 205 E HN 0.290 nan 8.360 nan 0.000 0.466 206 D N 1.001 121.276 120.400 -0.208 0.000 2.110 206 D HA -0.112 4.528 4.640 0.000 0.000 0.202 206 D C 2.204 178.486 176.300 -0.030 0.000 0.975 206 D CA 1.459 55.402 54.000 -0.095 0.000 0.839 206 D CB -0.644 40.140 40.800 -0.027 0.000 0.996 206 D HN 0.529 nan 8.370 nan 0.000 0.464 207 Y N 0.246 120.591 120.300 0.075 0.000 2.439 207 Y HA 0.292 4.842 4.550 0.000 0.000 0.292 207 Y C 2.221 178.201 175.900 0.134 0.000 1.130 207 Y CA 0.647 58.837 58.100 0.149 0.000 1.254 207 Y CB -0.521 38.096 38.460 0.262 0.000 1.000 207 Y HN -0.105 nan 8.280 nan 0.000 0.554 208 A N 1.468 124.317 122.820 0.048 0.000 1.929 208 A HA 0.041 4.361 4.320 0.000 0.000 0.216 208 A C 2.446 179.930 177.584 -0.166 0.000 1.176 208 A CA 1.472 53.453 52.037 -0.094 0.000 0.628 208 A CB -1.166 17.737 19.000 -0.162 0.000 0.816 208 A HN 0.596 nan 8.150 nan 0.000 0.444 209 A N -0.273 122.472 122.820 -0.125 0.000 1.873 209 A HA -0.169 4.151 4.320 0.000 0.000 0.215 209 A C 2.053 179.558 177.584 -0.132 0.000 1.186 209 A CA 1.709 53.673 52.037 -0.122 0.000 0.616 209 A CB -0.540 18.401 19.000 -0.099 0.000 0.823 209 A HN 0.630 nan 8.150 nan 0.000 0.442 210 E N -1.287 118.819 120.200 -0.157 0.000 2.110 210 E HA -0.222 4.128 4.350 0.000 0.000 0.193 210 E C 1.465 177.845 176.600 -0.366 0.000 0.988 210 E CA 1.232 57.460 56.400 -0.286 0.000 0.804 210 E CB -0.100 29.348 29.700 -0.420 0.000 0.745 210 E HN 0.776 nan 8.360 nan 0.000 0.458 211 H N -1.523 117.524 119.070 -0.038 0.000 2.740 211 H HA 0.104 4.660 4.556 0.000 0.000 0.265 211 H C 1.014 176.181 175.328 -0.268 0.000 0.978 211 H CA 1.350 57.335 56.048 -0.105 0.000 1.198 211 H CB 1.109 30.759 29.762 -0.187 0.000 1.467 211 H HN 0.211 nan 8.280 nan 0.000 0.511 212 T N -3.069 111.333 114.554 -0.253 0.000 3.393 212 T HA 0.525 4.875 4.350 0.000 0.000 0.298 212 T C 0.974 175.558 174.700 -0.194 0.000 1.004 212 T CA 0.156 62.070 62.100 -0.309 0.000 0.956 212 T CB 0.022 68.519 68.868 -0.618 0.000 1.182 212 T HN 0.266 nan 8.240 nan 0.000 0.497 213 A N 0.355 123.096 122.820 -0.131 0.000 2.798 213 A HA 0.123 4.443 4.320 0.000 0.000 0.282 213 A C 1.981 179.497 177.584 -0.113 0.000 1.464 213 A CA 1.190 53.169 52.037 -0.098 0.000 0.844 213 A CB -2.274 16.685 19.000 -0.068 0.000 1.006 213 A HN 2.356 nan 8.150 nan 0.000 0.577 214 G N -2.867 105.845 108.800 -0.148 0.000 2.162 214 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 214 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 214 G C 0.709 175.519 174.900 -0.149 0.000 0.976 214 G CA 1.147 46.162 45.100 -0.143 0.000 0.655 214 G HN 0.940 nan 8.290 nan 0.000 0.533 215 Q N -0.179 119.519 119.800 -0.170 0.000 2.187 215 Q HA 0.361 4.701 4.340 0.000 0.000 0.199 215 Q C 1.709 177.605 176.000 -0.173 0.000 0.957 215 Q CA 1.884 57.597 55.803 -0.149 0.000 0.857 215 Q CB -0.057 28.605 28.738 -0.127 0.000 0.929 215 Q HN 1.914 nan 8.270 nan 0.000 0.453 216 G N -0.028 108.594 108.800 -0.296 0.000 2.498 216 G HA2 -0.136 3.824 3.960 0.000 0.000 0.651 216 G HA3 -0.136 3.824 3.960 0.000 0.000 0.651 216 G C -1.167 173.472 174.900 -0.434 0.000 1.284 216 G CA -0.803 44.118 45.100 -0.298 0.000 0.950 216 G HN 0.084 nan 8.290 nan 0.000 0.511 217 F N 0.450 120.411 119.950 0.018 0.000 2.450 217 F HA 0.465 4.992 4.527 0.000 0.000 0.332 217 F C 1.390 177.228 175.800 0.063 0.000 1.093 217 F CA -0.621 57.397 58.000 0.031 0.000 1.003 217 F CB 1.579 40.606 39.000 0.046 0.000 1.151 217 F HN 0.416 nan 8.300 nan 0.000 0.474 218 D N 0.918 121.460 120.400 0.238 0.000 2.144 218 D HA -0.093 4.547 4.640 0.000 0.000 0.199 218 D C 0.177 176.590 176.300 0.189 0.000 0.984 218 D CA 1.649 55.757 54.000 0.180 0.000 0.834 218 D CB 0.211 41.099 40.800 0.147 0.000 0.955 218 D HN 0.146 nan 8.370 nan 0.000 0.465 219 L N 0.337 121.679 121.223 0.197 0.000 2.436 219 L HA 0.358 4.698 4.340 0.000 0.000 0.268 219 L C -1.382 175.559 176.870 0.119 0.000 0.974 219 L CA -0.742 54.176 54.840 0.130 0.000 0.826 219 L CB 2.459 44.554 42.059 0.059 0.000 1.291 219 L HN -0.344 nan 8.230 nan 0.000 0.406 220 V N 5.149 125.121 119.914 0.097 0.000 2.444 220 V HA 0.377 4.497 4.120 0.000 0.000 0.294 220 V C -1.347 174.787 176.094 0.066 0.000 1.022 220 V CA -0.591 61.755 62.300 0.076 0.000 0.850 220 V CB 1.480 33.377 31.823 0.123 0.000 0.992 220 V HN 0.628 nan 8.190 nan 0.000 0.426 221 Y N 3.700 123.972 120.300 -0.046 0.000 2.369 221 Y HA 0.510 5.060 4.550 0.000 0.000 0.337 221 Y C -0.052 175.827 175.900 -0.035 0.000 0.961 221 Y CA -1.688 56.382 58.100 -0.050 0.000 1.186 221 Y CB 1.210 39.624 38.460 -0.077 0.000 1.139 221 Y HN 0.800 nan 8.280 nan 0.000 0.494 222 D N 2.965 123.537 120.400 0.288 0.000 2.316 222 D HA 0.124 4.764 4.640 0.000 0.000 0.245 222 D C 0.734 177.218 176.300 0.307 0.000 1.171 222 D CA 0.078 54.199 54.000 0.201 0.000 0.856 222 D CB 1.006 41.839 40.800 0.055 0.000 1.090 222 D HN 0.600 nan 8.370 nan 0.000 0.476 223 T N 0.972 115.645 114.554 0.198 0.000 3.054 223 T HA 0.155 4.505 4.350 0.000 0.000 0.255 223 T C 1.390 176.161 174.700 0.119 0.000 1.035 223 T CA -0.113 62.078 62.100 0.150 0.000 0.941 223 T CB -0.154 68.722 68.868 0.013 0.000 1.026 223 T HN 0.398 nan 8.240 nan 0.000 0.533 224 L N 0.374 121.659 121.223 0.102 0.000 2.500 224 L HA 0.524 4.864 4.340 0.000 0.000 0.219 224 L C 1.633 178.565 176.870 0.104 0.000 1.057 224 L CA 0.313 55.208 54.840 0.092 0.000 0.854 224 L CB -0.458 41.641 42.059 0.067 0.000 1.078 224 L HN 0.602 nan 8.230 nan 0.000 0.480 225 G N -0.246 108.604 108.800 0.083 0.000 2.693 225 G HA2 0.067 4.027 3.960 0.000 0.000 0.226 225 G HA3 0.067 4.027 3.960 0.000 0.000 0.226 225 G C 0.495 175.454 174.900 0.098 0.000 1.354 225 G CA -0.383 44.768 45.100 0.085 0.000 0.873 225 G HN 0.737 nan 8.290 nan 0.000 0.562 226 G N -0.636 108.267 108.800 0.171 0.000 2.634 226 G HA2 -0.099 3.861 3.960 0.000 0.000 0.309 226 G HA3 -0.099 3.861 3.960 0.000 0.000 0.309 226 G C -0.483 174.520 174.900 0.171 0.000 1.265 226 G CA 1.551 46.758 45.100 0.179 0.000 0.998 226 G HN 1.314 nan 8.290 nan 0.000 0.551 227 P HA 0.060 nan 4.420 nan 0.000 0.220 227 P C 2.016 179.331 177.300 0.024 0.000 1.148 227 P CA 1.585 64.718 63.100 0.054 0.000 0.803 227 P CB -0.115 31.610 31.700 0.041 0.000 0.782 228 V N -0.536 119.391 119.914 0.023 0.000 2.594 228 V HA -0.194 3.926 4.120 0.000 0.000 0.253 228 V C 2.257 178.305 176.094 -0.077 0.000 1.069 228 V CA 1.321 63.623 62.300 0.004 0.000 1.082 228 V CB -1.092 30.747 31.823 0.027 0.000 0.680 228 V HN 0.096 nan 8.190 nan 0.000 0.469 229 L N 0.374 121.497 121.223 -0.167 0.000 2.109 229 L HA -0.096 4.244 4.340 0.000 0.000 0.207 229 L C 2.101 178.547 176.870 -0.706 0.000 1.086 229 L CA 1.910 56.472 54.840 -0.465 0.000 0.760 229 L CB -0.899 40.742 42.059 -0.697 0.000 0.910 229 L HN 0.295 nan 8.230 nan 0.000 0.437 230 D N 0.059 120.221 120.400 -0.396 0.000 2.117 230 D HA -0.162 4.478 4.640 0.000 0.000 0.197 230 D C 2.125 178.368 176.300 -0.095 0.000 0.987 230 D CA 1.508 55.362 54.000 -0.243 0.000 0.829 230 D CB -0.053 40.753 40.800 0.011 0.000 0.961 230 D HN 0.500 nan 8.370 nan 0.000 0.460 231 A N 0.823 123.615 122.820 -0.046 0.000 1.972 231 A HA -0.132 4.188 4.320 0.000 0.000 0.219 231 A C 2.464 180.093 177.584 0.074 0.000 1.169 231 A CA 1.517 53.578 52.037 0.039 0.000 0.635 231 A CB -0.381 18.665 19.000 0.076 0.000 0.810 231 A HN 0.123 nan 8.150 nan 0.000 0.446 232 S N -0.475 115.227 115.700 0.004 0.000 2.383 232 S HA -0.074 4.396 4.470 0.000 0.000 0.227 232 S C 1.536 176.275 174.600 0.232 0.000 1.026 232 S CA 1.162 59.411 58.200 0.082 0.000 0.981 232 S CB -0.459 62.740 63.200 -0.001 0.000 0.818 232 S HN 0.539 nan 8.310 nan 0.000 0.472 233 F N 1.723 121.700 119.950 0.046 0.000 2.216 233 F HA 0.017 4.544 4.527 0.000 0.000 0.300 233 F C 2.774 178.604 175.800 0.051 0.000 1.085 233 F CA 0.328 58.352 58.000 0.041 0.000 1.326 233 F CB -1.316 37.689 39.000 0.007 0.000 1.027 233 F HN 0.209 nan 8.300 nan 0.000 0.497 234 S N -0.371 115.470 115.700 0.234 0.000 2.414 234 S HA 0.032 4.502 4.470 0.000 0.000 0.227 234 S C 2.150 176.812 174.600 0.103 0.000 1.022 234 S CA 0.876 59.151 58.200 0.124 0.000 0.958 234 S CB -0.249 62.991 63.200 0.066 0.000 0.797 234 S HN 0.230 nan 8.310 nan 0.000 0.493 235 A N 0.540 123.463 122.820 0.170 0.000 2.132 235 A HA 0.348 4.668 4.320 0.000 0.000 0.213 235 A C 0.964 178.738 177.584 0.318 0.000 1.154 235 A CA 0.094 52.288 52.037 0.262 0.000 0.753 235 A CB -0.360 18.899 19.000 0.432 0.000 0.826 235 A HN 0.392 nan 8.150 nan 0.000 0.469 236 V N 1.051 121.115 119.914 0.250 0.000 2.740 236 V HA 0.154 4.274 4.120 0.000 0.000 0.303 236 V C 0.587 176.752 176.094 0.119 0.000 1.054 236 V CA -0.334 62.099 62.300 0.222 0.000 1.106 236 V CB 0.904 32.853 31.823 0.211 0.000 0.957 236 V HN 0.542 nan 8.190 nan 0.000 0.486 237 K N 5.483 125.942 120.400 0.098 0.000 2.168 237 K HA 0.262 4.582 4.320 0.000 0.000 0.258 237 K C 0.381 176.968 176.600 -0.021 0.000 1.010 237 K CA -0.575 55.721 56.287 0.015 0.000 0.929 237 K CB 0.458 32.974 32.500 0.026 0.000 0.998 237 K HN 0.808 nan 8.250 nan 0.000 0.479 238 R N 2.260 122.682 120.500 -0.129 0.000 2.585 238 R HA -0.086 4.254 4.340 0.000 0.000 0.275 238 R C -0.536 175.610 176.300 -0.257 0.000 1.018 238 R CA 0.480 56.376 56.100 -0.341 0.000 1.072 238 R CB -0.045 29.901 30.300 -0.590 0.000 0.953 238 R HN 0.745 nan 8.270 nan 0.000 0.419 239 F N 0.030 119.984 119.950 0.007 0.000 2.748 239 F HA -0.211 4.316 4.527 0.000 0.000 0.370 239 F C 0.923 176.729 175.800 0.010 0.000 0.620 239 F CA 1.118 59.116 58.000 -0.004 0.000 1.233 239 F CB -2.196 36.802 39.000 -0.003 0.000 1.708 239 F HN 0.777 nan 8.300 nan 0.000 0.298 240 G N -1.406 107.489 108.800 0.158 0.000 2.611 240 G HA2 0.366 4.326 3.960 0.000 0.000 0.273 240 G HA3 0.366 4.326 3.960 0.000 0.000 0.273 240 G C -0.812 174.191 174.900 0.172 0.000 1.305 240 G CA 0.038 45.234 45.100 0.160 0.000 1.010 240 G HN 0.584 nan 8.290 nan 0.000 0.509 241 H N -2.014 117.105 119.070 0.081 0.000 2.667 241 H HA 0.529 5.085 4.556 0.000 0.000 0.353 241 H C -1.267 174.103 175.328 0.069 0.000 1.072 241 H CA -0.846 55.233 56.048 0.052 0.000 1.214 241 H CB 2.078 31.846 29.762 0.009 0.000 1.600 241 H HN 0.291 nan 8.280 nan 0.000 0.527 242 V N 6.147 126.323 119.914 0.436 0.000 2.540 242 V HA 0.341 4.461 4.120 0.000 0.000 0.302 242 V C -0.390 175.781 176.094 0.128 0.000 1.035 242 V CA -0.672 61.803 62.300 0.292 0.000 0.873 242 V CB 1.528 33.652 31.823 0.502 0.000 0.992 242 V HN 0.574 nan 8.190 nan 0.000 0.428 243 V N 1.830 121.636 119.914 -0.180 0.000 2.914 243 V HA 0.994 5.114 4.120 0.000 0.000 0.314 243 V C -0.455 175.387 176.094 -0.420 0.000 1.084 243 V CA -0.445 61.569 62.300 -0.477 0.000 0.963 243 V CB 2.044 33.400 31.823 -0.780 0.000 1.025 243 V HN 0.856 nan 8.190 nan 0.000 0.432 244 S N 1.266 116.767 115.700 -0.332 0.000 2.541 244 S HA 0.532 5.003 4.470 0.000 0.000 0.271 244 S C 0.124 174.671 174.600 -0.088 0.000 1.133 244 S CA -0.006 58.127 58.200 -0.110 0.000 0.876 244 S CB 1.664 64.917 63.200 0.088 0.000 1.105 244 S HN 1.925 nan 8.310 nan 0.000 0.470 245 C N 3.220 122.578 119.300 0.097 0.000 3.000 245 C HA 0.626 5.086 4.460 0.000 0.000 0.286 245 C C 0.508 175.599 174.990 0.168 0.000 1.343 245 C CA -0.459 58.648 59.018 0.149 0.000 1.742 245 C CB -1.967 25.947 27.740 0.290 0.000 2.200 245 C HN 0.651 nan 8.230 nan 0.000 0.621 246 L N 1.001 122.264 121.223 0.066 0.000 3.443 246 L HA 0.353 4.693 4.340 0.000 0.000 0.339 246 L C 1.063 177.894 176.870 -0.065 0.000 1.326 246 L CA 0.174 55.100 54.840 0.143 0.000 0.920 246 L CB 0.468 42.682 42.059 0.257 0.000 1.364 246 L HN 0.424 nan 8.230 nan 0.000 0.612 247 G N -1.138 107.447 108.800 -0.359 0.000 3.506 247 G HA2 0.117 4.077 3.960 0.000 0.000 0.268 247 G HA3 0.117 4.077 3.960 0.000 0.000 0.268 247 G C -0.027 174.663 174.900 -0.349 0.000 0.959 247 G CA -0.176 44.772 45.100 -0.253 0.000 1.823 247 G HN 0.440 nan 8.290 nan 0.000 0.615 248 W N 1.307 122.680 121.300 0.121 0.000 2.872 248 W HA 0.314 4.974 4.660 0.000 0.000 0.266 248 W C 1.661 178.242 176.519 0.104 0.000 1.276 248 W CA 0.003 57.400 57.345 0.086 0.000 1.471 248 W CB 0.429 29.939 29.460 0.083 0.000 1.071 248 W HN 0.443 nan 8.180 nan 0.000 0.619 249 G N 0.174 109.173 108.800 0.332 0.000 2.553 249 G HA2 0.324 4.284 3.960 0.000 0.000 0.278 249 G HA3 0.324 4.284 3.960 0.000 0.000 0.278 249 G C -0.419 174.533 174.900 0.087 0.000 1.349 249 G CA -0.263 44.935 45.100 0.163 0.000 1.037 249 G HN -0.191 nan 8.290 nan 0.000 0.508 250 T N -1.018 113.467 114.554 -0.116 0.000 2.799 250 T HA 0.556 4.906 4.350 0.000 0.000 0.286 250 T C -0.811 173.680 174.700 -0.347 0.000 0.973 250 T CA -0.365 61.677 62.100 -0.097 0.000 1.035 250 T CB 0.224 69.056 68.868 -0.060 0.000 0.932 250 T HN 0.508 nan 8.240 nan 0.000 0.469 251 H N 1.548 120.628 119.070 0.016 0.000 2.895 251 H HA 0.532 5.088 4.556 0.000 0.000 0.373 251 H C -0.797 174.575 175.328 0.073 0.000 1.174 251 H CA -0.995 55.075 56.048 0.037 0.000 1.144 251 H CB 1.315 31.094 29.762 0.028 0.000 1.793 251 H HN 0.447 nan 8.280 nan 0.000 0.551 252 K N 1.904 122.432 120.400 0.213 0.000 2.349 252 K HA 0.153 4.473 4.320 0.000 0.000 0.288 252 K C -0.124 176.584 176.600 0.181 0.000 1.058 252 K CA 0.133 56.511 56.287 0.152 0.000 0.953 252 K CB 0.048 32.626 32.500 0.130 0.000 0.997 252 K HN 0.661 nan 8.250 nan 0.000 0.477 253 L N 3.524 124.788 121.223 0.069 0.000 2.567 253 L HA 0.119 4.459 4.340 0.000 0.000 0.225 253 L C 1.886 178.699 176.870 -0.095 0.000 1.119 253 L CA 0.428 55.236 54.840 -0.053 0.000 0.871 253 L CB -0.418 41.591 42.059 -0.084 0.000 1.036 253 L HN 0.837 nan 8.230 nan 0.000 0.459 254 A N 1.641 124.449 122.820 -0.020 0.000 1.915 254 A HA -0.191 4.129 4.320 0.000 0.000 0.220 254 A C -0.055 177.561 177.584 0.052 0.000 1.198 254 A CA 1.989 54.006 52.037 -0.033 0.000 0.647 254 A CB -1.752 17.310 19.000 0.104 0.000 0.825 254 A HN 0.276 nan 8.150 nan 0.000 0.456 255 P HA -0.142 nan 4.420 nan 0.000 0.217 255 P C 1.355 178.652 177.300 -0.004 0.000 1.148 255 P CA 0.914 64.104 63.100 0.151 0.000 0.828 255 P CB -0.139 31.639 31.700 0.131 0.000 0.783 256 L N -1.666 119.439 121.223 -0.196 0.000 2.201 256 L HA -0.112 4.228 4.340 0.000 0.000 0.212 256 L C 2.244 179.030 176.870 -0.140 0.000 1.105 256 L CA 1.277 55.976 54.840 -0.234 0.000 0.775 256 L CB -0.717 41.115 42.059 -0.379 0.000 0.913 256 L HN 0.010 nan 8.230 nan 0.000 0.440 257 S N -0.518 115.087 115.700 -0.158 0.000 2.362 257 S HA -0.038 4.432 4.470 0.000 0.000 0.221 257 S C 1.763 176.280 174.600 -0.139 0.000 1.032 257 S CA 0.751 58.840 58.200 -0.184 0.000 0.973 257 S CB -0.233 62.788 63.200 -0.299 0.000 0.849 257 S HN 0.183 nan 8.310 nan 0.000 0.465 258 F N 2.014 121.917 119.950 -0.078 0.000 2.120 258 F HA -0.071 4.456 4.527 0.000 0.000 0.300 258 F C 2.042 177.776 175.800 -0.110 0.000 1.095 258 F CA 1.184 59.137 58.000 -0.078 0.000 1.249 258 F CB -0.246 38.714 39.000 -0.066 0.000 0.995 258 F HN 0.117 nan 8.300 nan 0.000 0.480 259 K N -0.206 120.235 120.400 0.067 0.000 2.387 259 K HA 0.075 4.395 4.320 0.000 0.000 0.198 259 K C 0.128 176.642 176.600 -0.144 0.000 1.022 259 K CA 0.053 56.295 56.287 -0.074 0.000 1.128 259 K CB 0.023 32.488 32.500 -0.058 0.000 0.853 259 K HN 0.217 nan 8.250 nan 0.000 0.523 260 Q N -0.387 119.374 119.800 -0.065 0.000 2.434 260 Q HA -0.237 4.103 4.340 0.000 0.000 0.299 260 Q C -0.360 175.676 176.000 0.060 0.000 1.286 260 Q CA 0.356 56.169 55.803 0.017 0.000 0.872 260 Q CB -1.580 27.232 28.738 0.124 0.000 1.193 260 Q HN 0.446 nan 8.270 nan 0.000 0.466 261 A N -0.221 122.589 122.820 -0.016 0.000 2.247 261 A HA 0.826 5.146 4.320 0.000 0.000 0.313 261 A C 0.285 177.838 177.584 -0.051 0.000 1.109 261 A CA -0.155 51.878 52.037 -0.007 0.000 0.890 261 A CB 1.281 20.268 19.000 -0.021 0.000 1.239 261 A HN 0.132 nan 8.150 nan 0.000 0.506 262 T N -0.301 114.212 114.554 -0.067 0.000 2.893 262 T HA 0.565 4.915 4.350 0.000 0.000 0.291 262 T C -1.633 173.053 174.700 -0.024 0.000 1.028 262 T CA -0.016 61.989 62.100 -0.158 0.000 0.995 262 T CB 1.179 69.804 68.868 -0.406 0.000 1.051 262 T HN 0.571 nan 8.240 nan 0.000 0.470 263 Y N 0.809 121.046 120.300 -0.105 0.000 2.477 263 Y HA 0.666 5.216 4.550 0.000 0.000 0.347 263 Y C -1.039 174.913 175.900 0.087 0.000 0.981 263 Y CA -0.622 57.520 58.100 0.070 0.000 1.033 263 Y CB 1.827 40.310 38.460 0.039 0.000 1.245 263 Y HN 0.637 nan 8.280 nan 0.000 0.455 264 S N 2.872 118.081 115.700 -0.819 0.000 2.541 264 S HA 0.728 5.198 4.470 0.000 0.000 0.280 264 S C -0.403 173.611 174.600 -0.977 0.000 1.112 264 S CA -0.509 57.303 58.200 -0.647 0.000 0.925 264 S CB 1.745 64.858 63.200 -0.145 0.000 1.067 264 S HN 1.074 nan 8.310 nan 0.000 0.479 265 G N 0.658 109.100 108.800 -0.597 0.000 2.451 265 G HA2 0.624 4.584 3.960 0.000 0.000 0.303 265 G HA3 0.624 4.584 3.960 0.000 0.000 0.303 265 G C -1.150 173.609 174.900 -0.234 0.000 1.166 265 G CA -0.510 44.353 45.100 -0.396 0.000 0.884 265 G HN 0.597 nan 8.290 nan 0.000 0.514 266 V N 0.902 120.725 119.914 -0.152 0.000 2.531 266 V HA 0.570 4.690 4.120 0.000 0.000 0.301 266 V C -1.360 174.844 176.094 0.184 0.000 1.034 266 V CA -0.571 61.732 62.300 0.004 0.000 0.865 266 V CB 1.625 33.454 31.823 0.011 0.000 0.995 266 V HN 0.656 nan 8.190 nan 0.000 0.424 267 F N 3.333 123.324 119.950 0.068 0.000 3.094 267 F HA 0.383 4.910 4.527 -0.000 0.000 0.385 267 F C 1.096 177.038 175.800 0.236 0.000 1.231 267 F CA -0.483 57.628 58.000 0.185 0.000 1.207 267 F CB 1.547 40.667 39.000 0.199 0.000 1.703 267 F HN 0.494 nan 8.300 nan 0.000 0.610 268 T N 4.048 118.614 114.554 0.019 0.000 2.881 268 T HA -0.116 4.234 4.350 0.000 0.000 0.270 268 T C 2.226 176.893 174.700 -0.054 0.000 1.068 268 T CA 1.484 63.614 62.100 0.051 0.000 1.131 268 T CB -0.073 68.839 68.868 0.073 0.000 0.871 268 T HN 0.544 nan 8.240 nan 0.000 0.479 269 L N 0.493 121.423 121.223 -0.488 0.000 2.191 269 L HA -0.142 4.198 4.340 0.000 0.000 0.212 269 L C 2.601 179.268 176.870 -0.339 0.000 1.103 269 L CA 1.242 55.821 54.840 -0.434 0.000 0.769 269 L CB -0.889 40.844 42.059 -0.543 0.000 0.908 269 L HN 0.441 nan 8.230 nan 0.000 0.438 270 H N 0.691 119.473 119.070 -0.479 0.000 2.357 270 H HA -0.204 4.352 4.556 0.000 0.000 0.296 270 H C 1.995 177.283 175.328 -0.068 0.000 1.108 270 H CA 2.179 58.179 56.048 -0.080 0.000 1.273 270 H CB 0.170 29.999 29.762 0.112 0.000 1.367 270 H HN 0.265 nan 8.280 nan 0.000 0.498 271 T N 1.426 115.908 114.554 -0.121 0.000 2.699 271 T HA -0.138 4.212 4.350 0.000 0.000 0.268 271 T C 2.366 176.853 174.700 -0.355 0.000 1.036 271 T CA 1.483 63.405 62.100 -0.297 0.000 1.147 271 T CB -0.214 68.300 68.868 -0.591 0.000 0.862 271 T HN 0.281 nan 8.240 nan 0.000 0.446 272 L N -0.010 121.055 121.223 -0.264 0.000 2.179 272 L HA 0.133 4.473 4.340 0.000 0.000 0.208 272 L C 2.289 179.073 176.870 -0.143 0.000 1.096 272 L CA 0.671 55.404 54.840 -0.179 0.000 0.779 272 L CB -0.393 41.626 42.059 -0.067 0.000 0.922 272 L HN 0.247 nan 8.230 nan 0.000 0.443 273 L N -0.475 120.656 121.223 -0.153 0.000 2.179 273 L HA -0.025 4.315 4.340 0.000 0.000 0.208 273 L C 2.340 179.120 176.870 -0.148 0.000 1.096 273 L CA 0.909 55.687 54.840 -0.103 0.000 0.779 273 L CB -0.356 41.690 42.059 -0.023 0.000 0.922 273 L HN 0.195 nan 8.230 nan 0.000 0.443 274 A N -1.989 120.654 122.820 -0.296 0.000 2.382 274 A HA 0.115 4.435 4.320 0.000 0.000 0.228 274 A C 0.585 178.049 177.584 -0.199 0.000 1.217 274 A CA -0.227 51.642 52.037 -0.279 0.000 0.923 274 A CB 0.167 18.854 19.000 -0.522 0.000 0.979 274 A HN 0.424 nan 8.150 nan 0.000 0.515 275 N N 0.839 119.416 118.700 -0.205 0.000 2.756 275 N HA -0.146 4.594 4.740 0.000 0.000 0.248 275 N C -0.437 174.997 175.510 -0.127 0.000 1.062 275 N CA 1.448 54.407 53.050 -0.153 0.000 0.696 275 N CB -1.238 37.191 38.487 -0.097 0.000 0.946 275 N HN 0.977 nan 8.380 nan 0.000 0.548 276 E N -1.820 118.292 120.200 -0.146 0.000 2.292 276 E HA 0.576 4.926 4.350 0.000 0.000 0.272 276 E C 0.697 177.255 176.600 -0.069 0.000 0.881 276 E CA -0.374 55.986 56.400 -0.066 0.000 0.754 276 E CB 1.695 31.403 29.700 0.013 0.000 1.201 276 E HN 0.095 nan 8.360 nan 0.000 0.425 277 G N 2.339 111.115 108.800 -0.041 0.000 2.147 277 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 277 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 277 G C 0.453 175.310 174.900 -0.072 0.000 1.005 277 G CA 0.312 45.404 45.100 -0.014 0.000 0.713 277 G HN 0.459 nan 8.290 nan 0.000 0.515 278 L N 0.347 121.486 121.223 -0.140 0.000 2.079 278 L HA 0.084 4.424 4.340 0.000 0.000 0.210 278 L C 3.158 179.997 176.870 -0.051 0.000 1.081 278 L CA 3.102 57.819 54.840 -0.205 0.000 0.752 278 L CB -0.812 41.161 42.059 -0.142 0.000 0.896 278 L HN 0.609 nan 8.230 nan 0.000 0.433 279 A N -1.738 121.097 122.820 0.024 0.000 1.972 279 A HA -0.294 4.026 4.320 0.000 0.000 0.219 279 A C 2.221 179.897 177.584 0.153 0.000 1.169 279 A CA 1.696 53.779 52.037 0.077 0.000 0.635 279 A CB -0.857 18.181 19.000 0.063 0.000 0.810 279 A HN 0.575 nan 8.150 nan 0.000 0.446 280 H N -1.370 117.749 119.070 0.082 0.000 2.456 280 H HA -0.103 4.453 4.556 0.000 0.000 0.296 280 H C 1.488 176.958 175.328 0.237 0.000 1.079 280 H CA 1.465 57.599 56.048 0.144 0.000 1.322 280 H CB -0.291 29.574 29.762 0.171 0.000 1.388 280 H HN 0.415 nan 8.280 nan 0.000 0.538 281 F N -0.119 119.795 119.950 -0.059 0.000 2.051 281 F HA -0.010 4.518 4.527 0.000 0.000 0.296 281 F C 2.840 178.527 175.800 -0.189 0.000 1.122 281 F CA 1.527 59.439 58.000 -0.147 0.000 1.201 281 F CB -1.127 37.823 39.000 -0.084 0.000 0.978 281 F HN 0.324 nan 8.300 nan 0.000 0.472 282 G N -0.522 108.329 108.800 0.085 0.000 2.450 282 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 282 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 282 G C 1.026 175.882 174.900 -0.074 0.000 1.130 282 G CA 0.393 45.487 45.100 -0.009 0.000 0.760 282 G HN 0.181 nan 8.290 nan 0.000 0.557 286 R N 0.909 121.288 120.500 -0.202 0.000 2.115 286 R HA -0.026 4.314 4.340 0.000 0.000 0.226 286 R C 1.907 178.115 176.300 -0.154 0.000 1.100 286 R CA 1.161 57.196 56.100 -0.109 0.000 0.980 286 R CB 0.213 30.468 30.300 -0.076 0.000 0.875 286 R HN 0.223 nan 8.270 nan 0.000 0.445 287 E N 0.311 120.353 120.200 -0.264 0.000 2.072 287 E HA -0.154 4.196 4.350 0.000 0.000 0.191 287 E C 1.953 178.425 176.600 -0.212 0.000 0.985 287 E CA 1.342 57.602 56.400 -0.233 0.000 0.801 287 E CB -0.223 29.148 29.700 -0.548 0.000 0.750 287 E HN 0.343 nan 8.360 nan 0.000 0.452 288 A N 1.728 124.204 122.820 -0.573 0.000 1.902 288 A HA -0.237 4.083 4.320 0.000 0.000 0.217 288 A C 2.039 179.444 177.584 -0.300 0.000 1.181 288 A CA 2.036 53.577 52.037 -0.828 0.000 0.623 288 A CB -0.608 17.487 19.000 -1.507 0.000 0.818 288 A HN 0.219 nan 8.150 nan 0.000 0.443 289 D N -0.102 120.193 120.400 -0.175 0.000 2.117 289 D HA -0.055 4.585 4.640 0.000 0.000 0.197 289 D C 1.985 178.240 176.300 -0.074 0.000 0.987 289 D CA 1.692 55.630 54.000 -0.102 0.000 0.829 289 D CB -0.264 40.517 40.800 -0.031 0.000 0.961 289 D HN 0.331 nan 8.370 nan 0.000 0.460 290 A N 0.024 122.812 122.820 -0.053 0.000 1.972 290 A HA -0.071 4.249 4.320 0.000 0.000 0.219 290 A C 2.470 180.058 177.584 0.006 0.000 1.169 290 A CA 1.039 53.068 52.037 -0.013 0.000 0.635 290 A CB -0.678 18.327 19.000 0.008 0.000 0.810 290 A HN 0.387 nan 8.150 nan 0.000 0.446 291 L N -0.858 120.373 121.223 0.015 0.000 2.131 291 L HA -0.092 4.248 4.340 0.000 0.000 0.206 291 L C 2.456 179.336 176.870 0.017 0.000 1.087 291 L CA 0.642 55.513 54.840 0.051 0.000 0.767 291 L CB -0.465 41.669 42.059 0.126 0.000 0.917 291 L HN 0.228 nan 8.230 nan 0.000 0.441 292 V N -0.164 119.735 119.914 -0.025 0.000 2.307 292 V HA -0.325 3.795 4.120 0.000 0.000 0.245 292 V C 2.466 178.541 176.094 -0.032 0.000 1.045 292 V CA 1.886 64.162 62.300 -0.039 0.000 1.024 292 V CB -0.464 31.303 31.823 -0.093 0.000 0.651 292 V HN 0.489 nan 8.190 nan 0.000 0.449 293 Q N 0.538 120.317 119.800 -0.035 0.000 2.152 293 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 293 Q C 1.923 177.916 176.000 -0.011 0.000 0.985 293 Q CA 2.265 58.053 55.803 -0.026 0.000 0.863 293 Q CB -0.190 28.534 28.738 -0.023 0.000 0.904 293 Q HN 0.797 nan 8.270 nan 0.000 0.422 294 T N -4.070 110.484 114.554 -0.000 0.000 3.188 294 T HA 0.324 4.674 4.350 0.000 0.000 0.250 294 T C 1.056 175.760 174.700 0.006 0.000 1.077 294 T CA 0.208 62.312 62.100 0.007 0.000 0.967 294 T CB 0.355 69.234 68.868 0.018 0.000 1.006 294 T HN 0.483 nan 8.240 nan 0.000 0.552 295 G N 2.008 110.809 108.800 0.002 0.000 2.198 295 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 295 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 295 G C 0.546 175.452 174.900 0.011 0.000 1.025 295 G CA 0.495 45.597 45.100 0.003 0.000 0.769 295 G HN 0.589 nan 8.290 nan 0.000 0.507 296 K N -1.336 119.077 120.400 0.022 0.000 2.358 296 K HA 0.435 4.755 4.320 0.000 0.000 0.200 296 K C 0.133 176.763 176.600 0.051 0.000 1.030 296 K CA -0.115 56.191 56.287 0.032 0.000 1.097 296 K CB 0.765 33.291 32.500 0.043 0.000 0.862 296 K HN 0.335 nan 8.250 nan 0.000 0.534 297 L N 0.259 121.513 121.223 0.051 0.000 2.476 297 L HA 0.552 4.892 4.340 0.000 0.000 0.269 297 L C -2.014 174.892 176.870 0.060 0.000 0.965 297 L CA -0.594 54.291 54.840 0.075 0.000 0.845 297 L CB 1.979 44.099 42.059 0.101 0.000 1.259 297 L HN -0.028 nan 8.230 nan 0.000 0.403 298 A N 6.438 129.314 122.820 0.094 0.000 2.414 298 A HA 0.853 5.173 4.320 0.000 0.000 0.286 298 A C -2.933 174.765 177.584 0.189 0.000 1.073 298 A CA -1.133 50.965 52.037 0.102 0.000 0.727 298 A CB 1.200 20.253 19.000 0.089 0.000 1.215 298 A HN 0.496 nan 8.150 nan 0.000 0.430 299 P HA 0.169 nan 4.420 nan 0.000 0.271 299 P C -0.582 176.841 177.300 0.205 0.000 1.218 299 P CA -0.277 62.998 63.100 0.291 0.000 0.780 299 P CB 0.828 32.638 31.700 0.184 0.000 0.901 300 R N 2.538 123.091 120.500 0.088 0.000 2.210 300 R HA 0.333 4.673 4.340 0.000 0.000 0.338 300 R C -0.764 175.428 176.300 -0.180 0.000 1.062 300 R CA -0.677 55.284 56.100 -0.231 0.000 0.902 300 R CB -0.189 29.651 30.300 -0.767 0.000 1.050 300 R HN 0.381 nan 8.270 nan 0.000 0.461 301 L N 4.736 125.902 121.223 -0.096 0.000 2.305 301 L HA 0.282 4.622 4.340 0.000 0.000 0.284 301 L C -0.572 176.254 176.870 -0.074 0.000 1.013 301 L CA -0.394 54.407 54.840 -0.065 0.000 0.819 301 L CB 1.526 43.570 42.059 -0.024 0.000 1.227 301 L HN 0.560 nan 8.230 nan 0.000 0.417 302 D N 6.328 126.688 120.400 -0.067 0.000 2.458 302 D HA 0.074 4.714 4.640 0.000 0.000 0.243 302 D C -1.748 174.537 176.300 -0.026 0.000 1.146 302 D CA -1.092 52.878 54.000 -0.049 0.000 0.877 302 D CB 1.956 42.744 40.800 -0.020 0.000 1.176 302 D HN 0.441 nan 8.370 nan 0.000 0.461 303 P HA -0.075 nan 4.420 nan 0.000 0.221 303 P C 0.156 177.415 177.300 -0.069 0.000 1.145 303 P CA 0.747 63.818 63.100 -0.048 0.000 0.795 303 P CB 0.199 31.869 31.700 -0.050 0.000 0.775 304 R N 0.337 120.800 120.500 -0.061 0.000 2.623 304 R HA 0.239 4.579 4.340 0.000 0.000 0.271 304 R C 0.601 176.754 176.300 -0.245 0.000 1.043 304 R CA 0.623 56.620 56.100 -0.170 0.000 1.083 304 R CB -0.038 30.207 30.300 -0.093 0.000 0.974 304 R HN 0.155 nan 8.270 nan 0.000 0.436 305 T N -0.503 113.743 114.554 -0.514 0.000 2.912 305 T HA 0.680 5.030 4.350 0.000 0.000 0.288 305 T C -0.572 173.615 174.700 -0.854 0.000 1.030 305 T CA -0.787 61.062 62.100 -0.419 0.000 1.020 305 T CB 1.073 69.800 68.868 -0.236 0.000 1.056 305 T HN 0.336 nan 8.240 nan 0.000 0.480 306 F N 0.870 120.756 119.950 -0.106 0.000 2.588 306 F HA 0.525 5.052 4.527 0.000 0.000 0.318 306 F C 0.661 176.389 175.800 -0.120 0.000 1.155 306 F CA -0.954 56.974 58.000 -0.120 0.000 0.967 306 F CB 2.242 41.142 39.000 -0.167 0.000 1.236 306 F HN 0.902 nan 8.300 nan 0.000 0.455 307 S N 2.369 118.091 115.700 0.037 0.000 2.655 307 S HA 0.360 4.830 4.470 0.000 0.000 0.265 307 S C 1.074 175.662 174.600 -0.021 0.000 1.240 307 S CA -0.694 57.502 58.200 -0.007 0.000 0.986 307 S CB 1.013 64.201 63.200 -0.019 0.000 0.985 307 S HN 0.818 nan 8.310 nan 0.000 0.562 308 I N 0.137 120.684 120.570 -0.039 0.000 2.850 308 I HA -0.089 4.081 4.170 0.000 0.000 0.266 308 I C 2.021 178.110 176.117 -0.047 0.000 1.257 308 I CA 1.191 62.455 61.300 -0.061 0.000 1.465 308 I CB -0.591 37.389 38.000 -0.033 0.000 1.091 308 I HN 0.822 nan 8.210 nan 0.000 0.467 309 A N -0.253 122.557 122.820 -0.017 0.000 2.238 309 A HA 0.083 4.403 4.320 0.000 0.000 0.210 309 A C 1.339 178.932 177.584 0.016 0.000 1.179 309 A CA 0.219 52.260 52.037 0.007 0.000 0.827 309 A CB -0.165 18.844 19.000 0.014 0.000 0.856 309 A HN 0.563 nan 8.150 nan 0.000 0.488 310 E N -0.405 119.801 120.200 0.009 0.000 2.869 310 E HA 0.288 4.638 4.350 0.000 0.000 0.207 310 E C 0.524 177.101 176.600 -0.037 0.000 0.986 310 E CA -0.238 56.195 56.400 0.055 0.000 1.131 310 E CB 0.244 30.037 29.700 0.154 0.000 1.098 310 E HN 0.568 nan 8.360 nan 0.000 0.459 311 I N 0.809 121.257 120.570 -0.203 0.000 2.286 311 I HA -0.182 3.988 4.170 0.000 0.000 0.248 311 I C 2.423 178.309 176.117 -0.385 0.000 1.115 311 I CA 1.316 62.307 61.300 -0.515 0.000 1.392 311 I CB -0.299 37.138 38.000 -0.939 0.000 1.065 311 I HN 0.291 nan 8.210 nan 0.000 0.418 312 G N 0.230 109.008 108.800 -0.037 0.000 2.440 312 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 312 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 312 G C 1.763 176.708 174.900 0.075 0.000 1.154 312 G CA 0.992 46.231 45.100 0.231 0.000 0.767 312 G HN 0.365 nan 8.290 nan 0.000 0.552 313 S N 0.955 116.659 115.700 0.006 0.000 2.402 313 S HA 0.063 4.533 4.470 0.000 0.000 0.229 313 S C 2.767 177.182 174.600 -0.308 0.000 1.021 313 S CA 1.023 59.225 58.200 0.004 0.000 0.974 313 S CB -0.289 63.022 63.200 0.185 0.000 0.800 313 S HN 0.591 nan 8.310 nan 0.000 0.484 314 A N 0.611 122.977 122.820 -0.757 0.000 1.902 314 A HA -0.111 4.209 4.320 0.000 0.000 0.217 314 A C 1.849 178.902 177.584 -0.885 0.000 1.181 314 A CA 1.446 52.559 52.037 -1.539 0.000 0.623 314 A CB -0.902 17.252 19.000 -1.411 0.000 0.818 314 A HN 0.543 nan 8.150 nan 0.000 0.443 315 Y N 0.418 120.498 120.300 -0.367 0.000 2.373 315 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 315 Y C 2.050 177.889 175.900 -0.102 0.000 1.129 315 Y CA 1.052 59.050 58.100 -0.170 0.000 1.226 315 Y CB -0.143 38.298 38.460 -0.030 0.000 1.000 315 Y HN 0.317 nan 8.280 nan 0.000 0.549 316 D N -0.345 120.065 120.400 0.017 0.000 2.178 316 D HA -0.151 4.489 4.640 0.000 0.000 0.201 316 D C 2.196 178.492 176.300 -0.006 0.000 0.980 316 D CA 1.292 55.311 54.000 0.031 0.000 0.842 316 D CB -0.192 40.629 40.800 0.035 0.000 0.948 316 D HN 0.364 nan 8.370 nan 0.000 0.472 317 A N 0.479 123.248 122.820 -0.085 0.000 1.897 317 A HA -0.071 4.249 4.320 0.000 0.000 0.215 317 A C 2.513 180.057 177.584 -0.067 0.000 1.181 317 A CA 0.717 52.715 52.037 -0.065 0.000 0.620 317 A CB -0.614 18.334 19.000 -0.086 0.000 0.821 317 A HN 0.115 nan 8.150 nan 0.000 0.443 318 V N 0.071 119.918 119.914 -0.112 0.000 2.392 318 V HA -0.232 3.888 4.120 0.000 0.000 0.249 318 V C 2.242 178.349 176.094 0.021 0.000 1.059 318 V CA 2.014 64.286 62.300 -0.047 0.000 1.051 318 V CB -0.592 31.226 31.823 -0.009 0.000 0.658 318 V HN 0.562 nan 8.190 nan 0.000 0.455 319 L N -0.368 120.881 121.223 0.044 0.000 2.616 319 L HA 0.393 4.733 4.340 0.000 0.000 0.229 319 L C 1.492 178.382 176.870 0.033 0.000 1.110 319 L CA 0.638 55.509 54.840 0.051 0.000 0.884 319 L CB -0.208 41.893 42.059 0.070 0.000 1.115 319 L HN 0.493 nan 8.230 nan 0.000 0.481 320 G N 1.581 110.395 108.800 0.022 0.000 2.298 320 G HA2 -0.228 3.732 3.960 0.000 0.000 0.287 320 G HA3 -0.228 3.732 3.960 0.000 0.000 0.287 320 G C 0.089 175.004 174.900 0.025 0.000 1.075 320 G CA -0.065 45.047 45.100 0.020 0.000 0.960 320 G HN 0.166 nan 8.290 nan 0.000 0.502 321 R N -0.230 120.288 120.500 0.031 0.000 2.674 321 R HA 0.424 4.764 4.340 0.000 0.000 0.266 321 R C 1.129 177.449 176.300 0.033 0.000 1.016 321 R CA -0.463 55.657 56.100 0.033 0.000 1.062 321 R CB 0.141 30.466 30.300 0.042 0.000 1.142 321 R HN 0.514 nan 8.270 nan 0.000 0.517 322 N N 2.019 120.737 118.700 0.030 0.000 2.705 322 N HA -0.241 4.499 4.740 0.000 0.000 0.255 322 N C -0.822 174.705 175.510 0.028 0.000 1.008 322 N CA 0.634 53.702 53.050 0.029 0.000 0.742 322 N CB -0.560 37.948 38.487 0.035 0.000 0.906 322 N HN 0.685 nan 8.380 nan 0.000 0.541 323 D N -3.454 116.960 120.400 0.024 0.000 2.462 323 D HA -0.196 4.444 4.640 0.000 0.000 0.172 323 D C 0.671 176.985 176.300 0.023 0.000 1.218 323 D CA 1.594 55.607 54.000 0.021 0.000 1.131 323 D CB -1.332 39.480 40.800 0.019 0.000 1.155 323 D HN 0.503 nan 8.370 nan 0.000 0.443 324 V N -0.736 119.197 119.914 0.030 0.000 2.673 324 V HA 0.379 4.499 4.120 0.000 0.000 0.303 324 V C -2.105 174.006 176.094 0.028 0.000 1.046 324 V CA -1.112 61.209 62.300 0.036 0.000 1.126 324 V CB 0.252 32.107 31.823 0.052 0.000 0.934 324 V HN -0.195 nan 8.190 nan 0.000 0.487 325 P HA 0.227 nan 4.420 nan 0.000 0.266 325 P C -0.203 177.105 177.300 0.013 0.000 1.195 325 P CA -0.208 62.901 63.100 0.015 0.000 0.768 325 P CB 0.366 32.072 31.700 0.011 0.000 0.838 326 R N 2.769 123.272 120.500 0.005 0.000 2.734 326 R HA 0.019 4.359 4.340 0.000 0.000 0.266 326 R C 0.344 176.635 176.300 -0.015 0.000 1.044 326 R CA 0.068 56.167 56.100 -0.003 0.000 1.128 326 R CB 0.153 30.451 30.300 -0.003 0.000 1.010 326 R HN 0.493 nan 8.270 nan 0.000 0.461 327 Q N 2.877 122.662 119.800 -0.025 0.000 2.349 327 Q HA 0.007 4.347 4.340 0.000 0.000 0.287 327 Q C -0.771 175.188 176.000 -0.069 0.000 1.044 327 Q CA 0.529 56.307 55.803 -0.042 0.000 0.918 327 Q CB 0.617 29.322 28.738 -0.056 0.000 1.242 327 Q HN 0.461 nan 8.270 nan 0.000 0.405 328 R N 2.163 122.609 120.500 -0.090 0.000 2.396 328 R HA 0.505 4.845 4.340 0.000 0.000 0.292 328 R C -0.162 176.015 176.300 -0.205 0.000 1.240 328 R CA 0.183 56.197 56.100 -0.143 0.000 1.270 328 R CB 1.115 31.344 30.300 -0.118 0.000 1.108 328 R HN 1.027 nan 8.270 nan 0.000 0.573 329 G N 1.902 110.548 108.800 -0.256 0.000 2.500 329 G HA2 -0.207 3.753 3.960 0.000 0.000 0.209 329 G HA3 -0.207 3.753 3.960 0.000 0.000 0.209 329 G C -1.034 173.757 174.900 -0.181 0.000 1.283 329 G CA -0.938 43.970 45.100 -0.321 0.000 0.960 329 G HN 0.352 nan 8.290 nan 0.000 0.528 330 K N -0.562 119.759 120.400 -0.132 0.000 2.139 330 K HA 0.693 5.013 4.320 0.000 0.000 0.243 330 K C -0.094 176.474 176.600 -0.053 0.000 0.983 330 K CA -0.890 55.361 56.287 -0.061 0.000 0.890 330 K CB 1.354 33.853 32.500 -0.001 0.000 1.090 330 K HN 0.336 nan 8.250 nan 0.000 0.445 331 I N 1.638 122.164 120.570 -0.073 0.000 2.359 331 I HA 0.328 4.498 4.170 0.000 0.000 0.294 331 I C -0.129 175.932 176.117 -0.093 0.000 0.987 331 I CA -0.485 60.759 61.300 -0.093 0.000 1.225 331 I CB 1.072 38.919 38.000 -0.254 0.000 1.366 331 I HN 0.649 nan 8.210 nan 0.000 0.466 332 A N 7.572 130.379 122.820 -0.022 0.000 2.350 332 A HA 0.813 5.133 4.320 0.000 0.000 0.324 332 A C -0.556 177.033 177.584 0.009 0.000 1.118 332 A CA -0.556 51.470 52.037 -0.018 0.000 0.783 332 A CB 1.127 20.129 19.000 0.003 0.000 1.236 332 A HN 0.625 nan 8.150 nan 0.000 0.457 333 I N 1.578 122.125 120.570 -0.040 0.000 2.359 333 I HA 0.257 4.427 4.170 0.000 0.000 0.294 333 I C 0.052 176.157 176.117 -0.019 0.000 0.987 333 I CA -0.177 61.102 61.300 -0.035 0.000 1.225 333 I CB 1.991 39.908 38.000 -0.138 0.000 1.366 333 I HN 0.563 nan 8.210 nan 0.000 0.466 334 T N 6.044 120.592 114.554 -0.010 0.000 2.747 334 T HA 0.160 4.510 4.350 0.000 0.000 0.301 334 T C 1.154 175.830 174.700 -0.040 0.000 0.952 334 T CA -0.383 61.700 62.100 -0.029 0.000 0.983 334 T CB 1.219 70.066 68.868 -0.035 0.000 0.930 334 T HN 0.333 nan 8.240 nan 0.000 0.494 335 V N 2.243 122.128 119.914 -0.048 0.000 2.379 335 V HA 0.202 4.322 4.120 0.000 0.000 0.243 335 V C 1.515 177.564 176.094 -0.074 0.000 1.035 335 V CA 1.867 64.130 62.300 -0.061 0.000 1.035 335 V CB -0.446 31.333 31.823 -0.073 0.000 0.673 335 V HN 0.963 nan 8.190 nan 0.000 0.457 336 E N 0.000 120.152 120.200 -0.081 0.000 2.725 336 E HA 0.000 4.350 4.350 0.000 0.000 0.291 336 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 336 E CB 0.000 29.630 29.700 -0.116 0.000 0.812 336 E HN 0.000 nan 8.360 nan 0.000 0.440