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 1ni2_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKPINVRVTT MDAELEFAIQ PNTTGKQLFD QVVKTIGLRE VWYFGLHYVD DATA SEQUENCE NKGFPTWLKL DKKVSAQEVR KENPLQFKFR AKFYPEDVAE ELIQDITQKL DATA SEQUENCE FFLQVKEGIL SDEIYCPPET AVLLGSYAVQ AKFGDYNKEV HKSGYLSSER DATA SEQUENCE LIPQRVMDQH KLTRDQWEDR IQVWHAEHRG MLKDNAMLEY LKIAQDLEMY DATA SEQUENCE GINYFEIKNK KGTDLWLGVD ALGLNIYEKD DKLTPKIGFP WSEIRNISFN DATA SEQUENCE DKKFVIKPID KKAPDFVFYA PRLRINKRIL QLCMGNHELY MRRRKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.310 177.300 0.017 0.000 1.155 2 P CA 0.000 63.109 63.100 0.015 0.000 0.800 2 P CB 0.000 31.710 31.700 0.016 0.000 0.726 3 K N 2.320 122.730 120.400 0.017 0.000 2.405 3 K HA 0.123 4.440 4.320 -0.006 0.000 0.276 3 K C -1.875 174.739 176.600 0.023 0.000 1.099 3 K CA -0.781 55.517 56.287 0.018 0.000 1.120 3 K CB -0.157 32.353 32.500 0.017 0.000 0.877 3 K HN 0.152 nan 8.250 nan 0.000 0.472 4 P HA 0.028 nan 4.420 nan 0.000 0.271 4 P C -0.535 176.785 177.300 0.034 0.000 1.218 4 P CA 0.238 63.358 63.100 0.034 0.000 0.780 4 P CB 0.651 32.372 31.700 0.035 0.000 0.901 5 I N 2.681 123.278 120.570 0.044 0.000 2.355 5 I HA 0.218 4.384 4.170 -0.006 0.000 0.288 5 I C 0.556 176.699 176.117 0.044 0.000 0.999 5 I CA -0.799 60.526 61.300 0.041 0.000 1.163 5 I CB 0.916 38.945 38.000 0.048 0.000 1.316 5 I HN 0.180 nan 8.210 nan 0.000 0.454 6 N N 6.198 124.913 118.700 0.024 0.000 2.513 6 N HA 0.352 5.089 4.740 -0.006 0.000 0.268 6 N C -0.541 174.963 175.510 -0.011 0.000 1.180 6 N CA -0.026 53.027 53.050 0.005 0.000 0.948 6 N CB 2.010 40.493 38.487 -0.006 0.000 1.083 6 N HN 0.438 nan 8.380 nan 0.000 0.455 7 V N -0.124 119.746 119.914 -0.073 0.000 2.971 7 V HA 0.661 4.777 4.120 -0.006 0.000 0.309 7 V C -0.541 175.417 176.094 -0.226 0.000 1.130 7 V CA -1.151 61.101 62.300 -0.079 0.000 0.964 7 V CB 2.360 34.174 31.823 -0.015 0.000 1.029 7 V HN 0.677 nan 8.190 nan 0.000 0.427 8 R N 2.398 122.832 120.500 -0.111 0.000 2.534 8 R HA 0.867 5.204 4.340 -0.006 0.000 0.301 8 R C -1.958 174.318 176.300 -0.040 0.000 0.961 8 R CA -0.487 55.529 56.100 -0.140 0.000 0.871 8 R CB 2.240 32.488 30.300 -0.086 0.000 1.170 8 R HN 0.796 nan 8.270 nan 0.000 0.446 9 V N 3.561 123.413 119.914 -0.103 0.000 2.540 9 V HA 0.465 4.581 4.120 -0.006 0.000 0.302 9 V C -0.248 175.835 176.094 -0.018 0.000 1.035 9 V CA -0.660 61.642 62.300 0.003 0.000 0.873 9 V CB 1.894 33.684 31.823 -0.053 0.000 0.992 9 V HN 0.976 nan 8.190 nan 0.000 0.428 10 T N 0.708 115.272 114.554 0.017 0.000 2.885 10 T HA 0.789 5.135 4.350 -0.006 0.000 0.285 10 T C -0.057 174.663 174.700 0.034 0.000 1.019 10 T CA -0.261 61.838 62.100 -0.002 0.000 1.010 10 T CB 1.986 70.846 68.868 -0.013 0.000 1.022 10 T HN 0.811 nan 8.240 nan 0.000 0.466 11 T N 0.440 115.004 114.554 0.017 0.000 2.889 11 T HA 0.405 4.751 4.350 -0.006 0.000 0.278 11 T C 1.453 176.175 174.700 0.036 0.000 0.995 11 T CA -1.105 61.038 62.100 0.071 0.000 0.966 11 T CB 0.699 69.572 68.868 0.009 0.000 1.237 11 T HN 0.388 nan 8.240 nan 0.000 0.591 12 M N 1.658 121.285 119.600 0.046 0.000 2.435 12 M HA 0.014 4.491 4.480 -0.006 0.000 0.262 12 M C 0.691 176.996 176.300 0.009 0.000 1.065 12 M CA 1.402 56.715 55.300 0.021 0.000 1.076 12 M CB -1.341 31.275 32.600 0.027 0.000 1.403 12 M HN 0.901 nan 8.290 nan 0.000 0.454 13 D N -1.781 118.623 120.400 0.006 0.000 2.712 13 D HA 0.447 5.083 4.640 -0.006 0.000 0.300 13 D C -0.465 175.825 176.300 -0.018 0.000 1.521 13 D CA -0.118 53.880 54.000 -0.003 0.000 0.790 13 D CB -0.143 40.662 40.800 0.009 0.000 1.155 13 D HN 0.066 nan 8.370 nan 0.000 0.456 14 A N 0.517 123.322 122.820 -0.025 0.000 2.605 14 A HA 0.631 4.948 4.320 -0.006 0.000 0.294 14 A C -1.554 176.007 177.584 -0.038 0.000 1.062 14 A CA -0.976 51.039 52.037 -0.037 0.000 0.682 14 A CB 1.327 20.294 19.000 -0.055 0.000 1.278 14 A HN 0.160 nan 8.150 nan 0.000 0.410 15 E N 1.389 121.566 120.200 -0.038 0.000 2.176 15 E HA 0.708 5.054 4.350 -0.006 0.000 0.267 15 E C -1.474 175.102 176.600 -0.040 0.000 0.893 15 E CA -0.650 55.727 56.400 -0.040 0.000 0.761 15 E CB 1.902 31.581 29.700 -0.035 0.000 1.133 15 E HN 0.459 nan 8.360 nan 0.000 0.409 16 L N 2.824 124.016 121.223 -0.052 0.000 2.381 16 L HA 0.438 4.774 4.340 -0.006 0.000 0.274 16 L C -0.420 176.373 176.870 -0.128 0.000 0.988 16 L CA -0.767 54.058 54.840 -0.026 0.000 0.824 16 L CB 1.651 43.730 42.059 0.032 0.000 1.263 16 L HN 0.657 nan 8.230 nan 0.000 0.410 17 E N 3.649 123.798 120.200 -0.084 0.000 2.256 17 E HA 0.750 5.097 4.350 -0.006 0.000 0.268 17 E C -1.370 175.196 176.600 -0.057 0.000 0.877 17 E CA -0.680 55.602 56.400 -0.197 0.000 0.757 17 E CB 2.588 32.232 29.700 -0.093 0.000 1.183 17 E HN 0.388 nan 8.360 nan 0.000 0.418 18 F N -0.710 119.236 119.950 -0.006 0.000 2.817 18 F HA 0.790 5.314 4.527 -0.006 0.000 0.317 18 F C -1.701 174.098 175.800 -0.001 0.000 1.168 18 F CA -1.481 56.512 58.000 -0.012 0.000 0.911 18 F CB 0.712 39.695 39.000 -0.028 0.000 1.337 18 F HN 0.544 nan 8.300 nan 0.000 0.464 19 A N 1.286 124.305 122.820 0.332 0.000 2.312 19 A HA 0.893 5.210 4.320 -0.006 0.000 0.326 19 A C -0.595 177.120 177.584 0.218 0.000 1.172 19 A CA -0.610 51.547 52.037 0.200 0.000 0.821 19 A CB 0.646 19.711 19.000 0.108 0.000 1.166 19 A HN 1.141 nan 8.150 nan 0.000 0.493 20 I N -1.717 118.947 120.570 0.157 0.000 3.206 20 I HA 0.650 4.816 4.170 -0.006 0.000 0.313 20 I C -0.787 175.373 176.117 0.072 0.000 1.103 20 I CA -1.126 60.246 61.300 0.120 0.000 0.985 20 I CB 1.803 39.883 38.000 0.134 0.000 1.240 20 I HN 0.417 nan 8.210 nan 0.000 0.464 21 Q N 1.394 121.226 119.800 0.053 0.000 2.248 21 Q HA 0.408 4.744 4.340 -0.006 0.000 0.263 21 Q C -2.131 173.892 176.000 0.038 0.000 1.007 21 Q CA -1.959 53.868 55.803 0.039 0.000 0.877 21 Q CB 1.704 30.459 28.738 0.028 0.000 1.315 21 Q HN 0.415 nan 8.270 nan 0.000 0.454 22 P HA -0.190 nan 4.420 nan 0.000 0.219 22 P C 0.636 177.954 177.300 0.030 0.000 1.144 22 P CA 1.483 64.601 63.100 0.031 0.000 0.806 22 P CB 0.307 32.022 31.700 0.026 0.000 0.771 23 N N -2.785 115.931 118.700 0.028 0.000 2.236 23 N HA 0.002 4.738 4.740 -0.006 0.000 0.196 23 N C -0.137 175.390 175.510 0.028 0.000 1.114 23 N CA 0.300 53.365 53.050 0.026 0.000 0.859 23 N CB -1.120 37.380 38.487 0.022 0.000 0.982 23 N HN -0.093 nan 8.380 nan 0.000 0.493 24 T N 1.772 116.345 114.554 0.031 0.000 2.934 24 T HA 0.123 4.470 4.350 -0.006 0.000 0.306 24 T C 0.529 175.249 174.700 0.034 0.000 1.042 24 T CA 0.354 62.473 62.100 0.033 0.000 1.145 24 T CB 0.492 69.386 68.868 0.042 0.000 0.982 24 T HN 0.477 nan 8.240 nan 0.000 0.544 25 T N 0.227 114.802 114.554 0.034 0.000 2.934 25 T HA 0.529 4.876 4.350 -0.006 0.000 0.283 25 T C 1.762 176.488 174.700 0.043 0.000 1.005 25 T CA -0.490 61.633 62.100 0.038 0.000 1.041 25 T CB 1.520 70.411 68.868 0.037 0.000 1.042 25 T HN 0.501 nan 8.240 nan 0.000 0.505 26 G N 0.982 109.812 108.800 0.049 0.000 2.469 26 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.219 26 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.219 26 G C 1.467 176.431 174.900 0.108 0.000 1.150 26 G CA 0.676 45.813 45.100 0.062 0.000 0.763 26 G HN 0.733 nan 8.290 nan 0.000 0.561 27 K N 0.478 120.925 120.400 0.079 0.000 2.032 27 K HA -0.137 4.180 4.320 -0.006 0.000 0.209 27 K C 2.597 179.280 176.600 0.138 0.000 1.048 27 K CA 1.788 58.129 56.287 0.090 0.000 0.927 27 K CB -0.408 32.115 32.500 0.038 0.000 0.712 27 K HN 0.457 nan 8.250 nan 0.000 0.441 28 Q N 0.094 119.944 119.800 0.083 0.000 2.170 28 Q HA -0.153 4.183 4.340 -0.006 0.000 0.203 28 Q C 2.015 178.050 176.000 0.057 0.000 0.976 28 Q CA 1.103 56.940 55.803 0.057 0.000 0.858 28 Q CB -0.063 28.693 28.738 0.029 0.000 0.907 28 Q HN 0.170 nan 8.270 nan 0.000 0.433 29 L N -0.373 120.900 121.223 0.083 0.000 2.068 29 L HA -0.050 4.286 4.340 -0.006 0.000 0.204 29 L C 1.918 178.862 176.870 0.124 0.000 1.076 29 L CA 1.438 56.332 54.840 0.091 0.000 0.753 29 L CB -0.770 41.295 42.059 0.011 0.000 0.910 29 L HN 0.126 nan 8.230 nan 0.000 0.439 30 F N 0.883 120.844 119.950 0.020 0.000 2.091 30 F HA -0.299 4.225 4.527 -0.006 0.000 0.299 30 F C 2.194 178.010 175.800 0.027 0.000 1.103 30 F CA 2.250 60.291 58.000 0.069 0.000 1.228 30 F CB -0.357 38.708 39.000 0.108 0.000 0.984 30 F HN 0.218 nan 8.300 nan 0.000 0.477 31 D N -0.116 120.419 120.400 0.226 0.000 2.104 31 D HA -0.250 4.386 4.640 -0.006 0.000 0.194 31 D C 2.214 178.453 176.300 -0.102 0.000 0.994 31 D CA 1.544 55.589 54.000 0.075 0.000 0.830 31 D CB -0.639 40.218 40.800 0.095 0.000 0.959 31 D HN 0.476 nan 8.370 nan 0.000 0.452 32 Q N 0.340 120.057 119.800 -0.138 0.000 2.096 32 Q HA -0.134 4.202 4.340 -0.006 0.000 0.204 32 Q C 2.209 178.050 176.000 -0.265 0.000 0.982 32 Q CA 1.085 56.733 55.803 -0.258 0.000 0.850 32 Q CB 0.097 28.564 28.738 -0.453 0.000 0.901 32 Q HN 0.090 nan 8.270 nan 0.000 0.422 33 V N 0.472 120.251 119.914 -0.224 0.000 2.261 33 V HA -0.267 3.850 4.120 -0.006 0.000 0.246 33 V C 2.425 178.214 176.094 -0.508 0.000 1.047 33 V CA 1.833 63.949 62.300 -0.306 0.000 1.015 33 V CB -0.715 30.889 31.823 -0.365 0.000 0.642 33 V HN 0.540 nan 8.190 nan 0.000 0.446 34 V N -1.395 118.175 119.914 -0.573 0.000 2.358 34 V HA -0.211 3.906 4.120 -0.006 0.000 0.246 34 V C 2.230 178.135 176.094 -0.315 0.000 1.047 34 V CA 1.925 63.907 62.300 -0.530 0.000 1.035 34 V CB -1.009 30.548 31.823 -0.444 0.000 0.658 34 V HN 0.483 nan 8.190 nan 0.000 0.452 35 K N 0.659 120.922 120.400 -0.229 0.000 2.147 35 K HA -0.081 4.235 4.320 -0.006 0.000 0.205 35 K C 2.252 178.751 176.600 -0.168 0.000 1.049 35 K CA 1.850 58.040 56.287 -0.161 0.000 0.936 35 K CB -0.546 31.879 32.500 -0.125 0.000 0.722 35 K HN 0.596 nan 8.250 nan 0.000 0.446 36 T N 2.092 116.526 114.554 -0.201 0.000 2.777 36 T HA -0.089 4.257 4.350 -0.006 0.000 0.266 36 T C 1.883 176.483 174.700 -0.167 0.000 1.040 36 T CA 1.371 63.369 62.100 -0.169 0.000 1.141 36 T CB -0.198 68.575 68.868 -0.158 0.000 0.868 36 T HN 0.403 nan 8.240 nan 0.000 0.444 37 I N -1.130 119.302 120.570 -0.228 0.000 3.793 37 I HA 0.459 4.626 4.170 -0.006 0.000 0.315 37 I C 1.370 177.382 176.117 -0.174 0.000 1.275 37 I CA 0.182 61.353 61.300 -0.214 0.000 1.214 37 I CB -0.589 37.229 38.000 -0.303 0.000 1.018 37 I HN 0.298 nan 8.210 nan 0.000 0.439 38 G N 2.700 111.401 108.800 -0.165 0.000 2.225 38 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.264 38 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.264 38 G C -0.329 174.509 174.900 -0.103 0.000 1.060 38 G CA 0.451 45.483 45.100 -0.113 0.000 0.833 38 G HN 0.552 nan 8.290 nan 0.000 0.498 39 L N -1.063 120.069 121.223 -0.152 0.000 2.296 39 L HA 0.802 5.138 4.340 -0.006 0.000 0.286 39 L C 1.125 177.942 176.870 -0.088 0.000 1.023 39 L CA -1.143 53.627 54.840 -0.117 0.000 0.812 39 L CB 0.820 42.759 42.059 -0.200 0.000 1.223 39 L HN 0.119 nan 8.230 nan 0.000 0.421 40 R N 2.192 122.665 120.500 -0.045 0.000 2.404 40 R HA 0.174 4.511 4.340 -0.006 0.000 0.237 40 R C -0.216 175.940 176.300 -0.240 0.000 0.907 40 R CA -0.030 56.036 56.100 -0.057 0.000 1.063 40 R CB 0.543 30.852 30.300 0.015 0.000 1.134 40 R HN 0.651 nan 8.270 nan 0.000 0.529 41 E N 2.094 122.134 120.200 -0.267 0.000 2.110 41 E HA -0.005 4.341 4.350 -0.006 0.000 0.300 41 E C 1.107 177.227 176.600 -0.801 0.000 1.278 41 E CA -0.165 55.743 56.400 -0.820 0.000 1.365 41 E CB 0.625 30.320 29.700 -0.009 0.000 1.283 41 E HN 0.129 nan 8.360 nan 0.000 0.490 42 V N -1.812 117.645 119.914 -0.762 0.000 3.141 42 V HA -0.145 3.972 4.120 -0.006 0.000 0.265 42 V C 1.534 177.615 176.094 -0.021 0.000 1.126 42 V CA 0.530 62.810 62.300 -0.033 0.000 1.141 42 V CB -1.004 30.985 31.823 0.278 0.000 0.743 42 V HN 0.631 nan 8.190 nan 0.000 0.492 43 W N -0.614 120.744 121.300 0.097 0.000 2.611 43 W HA 0.153 4.809 4.660 -0.006 0.000 0.251 43 W C 1.824 178.262 176.519 -0.136 0.000 1.265 43 W CA 0.081 57.358 57.345 -0.112 0.000 1.295 43 W CB -1.273 28.011 29.460 -0.294 0.000 1.129 43 W HN 0.253 nan 8.180 nan 0.000 0.630 44 Y N -0.889 119.390 120.300 -0.035 0.000 2.448 44 Y HA 0.177 4.724 4.550 -0.006 0.000 0.289 44 Y C 0.970 176.603 175.900 -0.444 0.000 1.114 44 Y CA -0.367 57.634 58.100 -0.165 0.000 1.235 44 Y CB -0.416 37.772 38.460 -0.454 0.000 1.045 44 Y HN -0.223 nan 8.280 nan 0.000 0.554 45 F N -0.382 119.655 119.950 0.146 0.000 2.410 45 F HA 0.661 5.184 4.527 -0.006 0.000 0.324 45 F C 0.808 176.649 175.800 0.067 0.000 1.093 45 F CA -0.594 57.367 58.000 -0.064 0.000 1.028 45 F CB 0.722 39.471 39.000 -0.418 0.000 1.309 45 F HN -0.158 nan 8.300 nan 0.000 0.499 46 G N -0.295 108.669 108.800 0.273 0.000 2.600 46 G HA2 0.612 4.568 3.960 -0.006 0.000 0.293 46 G HA3 0.612 4.568 3.960 -0.006 0.000 0.293 46 G C -2.333 172.936 174.900 0.616 0.000 1.408 46 G CA -0.921 44.457 45.100 0.463 0.000 0.782 46 G HN 0.527 nan 8.290 nan 0.000 0.482 47 L N 1.330 122.978 121.223 0.707 0.000 2.356 47 L HA 0.572 4.908 4.340 -0.006 0.000 0.277 47 L C -0.377 176.842 176.870 0.583 0.000 0.996 47 L CA -1.059 54.100 54.840 0.533 0.000 0.822 47 L CB 2.077 44.395 42.059 0.432 0.000 1.256 47 L HN 0.894 nan 8.230 nan 0.000 0.413 48 H N 1.358 120.574 119.070 0.243 0.000 2.731 48 H HA 0.773 5.325 4.556 -0.006 0.000 0.368 48 H C -1.154 174.262 175.328 0.146 0.000 1.168 48 H CA -0.962 55.070 56.048 -0.026 0.000 1.181 48 H CB 1.596 30.782 29.762 -0.961 0.000 1.743 48 H HN 0.442 nan 8.280 nan 0.000 0.547 49 Y N -0.904 119.486 120.300 0.150 0.000 2.728 49 Y HA 0.685 5.231 4.550 -0.005 0.000 0.330 49 Y C -1.923 173.958 175.900 -0.032 0.000 1.234 49 Y CA -1.713 56.374 58.100 -0.022 0.000 1.070 49 Y CB 0.302 38.628 38.460 -0.224 0.000 1.300 49 Y HN 0.538 nan 8.280 nan 0.000 0.467 50 V N 2.879 122.781 119.914 -0.021 0.000 2.398 50 V HA 0.299 4.416 4.120 -0.006 0.000 0.286 50 V C -0.669 175.479 176.094 0.090 0.000 1.026 50 V CA -0.606 61.650 62.300 -0.073 0.000 0.868 50 V CB 0.933 32.720 31.823 -0.060 0.000 0.982 50 V HN 0.862 nan 8.190 nan 0.000 0.443 51 D N 3.887 124.315 120.400 0.047 0.000 2.383 51 D HA 0.049 4.686 4.640 -0.006 0.000 0.248 51 D C 1.208 177.592 176.300 0.139 0.000 1.170 51 D CA -0.591 53.530 54.000 0.202 0.000 0.977 51 D CB 0.338 41.257 40.800 0.199 0.000 1.120 51 D HN 0.443 nan 8.370 nan 0.000 0.481 52 N N 0.568 119.353 118.700 0.141 0.000 2.417 52 N HA -0.265 4.471 4.740 -0.006 0.000 0.187 52 N C 0.605 176.170 175.510 0.091 0.000 1.027 52 N CA 1.187 54.292 53.050 0.092 0.000 0.891 52 N CB -0.332 38.207 38.487 0.087 0.000 0.956 52 N HN 0.528 nan 8.380 nan 0.000 0.442 53 K N -1.131 119.362 120.400 0.156 0.000 2.393 53 K HA 0.231 4.547 4.320 -0.006 0.000 0.193 53 K C 0.737 177.361 176.600 0.040 0.000 1.026 53 K CA 0.475 56.899 56.287 0.229 0.000 1.064 53 K CB 0.292 33.058 32.500 0.443 0.000 0.833 53 K HN 0.275 nan 8.250 nan 0.000 0.521 54 G N 1.311 110.064 108.800 -0.078 0.000 2.142 54 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.225 54 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.225 54 G C -0.442 174.078 174.900 -0.632 0.000 1.015 54 G CA -0.514 44.377 45.100 -0.348 0.000 0.716 54 G HN 0.165 nan 8.290 nan 0.000 0.508 55 F N -0.161 119.758 119.950 -0.052 0.000 2.520 55 F HA 0.555 5.078 4.527 -0.007 0.000 0.322 55 F C -1.978 173.725 175.800 -0.162 0.000 1.103 55 F CA -2.691 55.261 58.000 -0.080 0.000 0.926 55 F CB 2.094 41.067 39.000 -0.045 0.000 1.154 55 F HN -0.181 nan 8.300 nan 0.000 0.453 56 P HA 0.077 nan 4.420 nan 0.000 0.261 56 P C -0.925 176.221 177.300 -0.257 0.000 1.173 56 P CA 0.474 63.448 63.100 -0.210 0.000 0.760 56 P CB 0.438 32.019 31.700 -0.198 0.000 0.783 57 T N 2.299 116.571 114.554 -0.469 0.000 3.041 57 T HA 0.270 4.617 4.350 -0.006 0.000 0.321 57 T C -1.386 173.111 174.700 -0.338 0.000 1.184 57 T CA -0.519 61.321 62.100 -0.434 0.000 1.050 57 T CB 0.578 69.035 68.868 -0.685 0.000 1.159 57 T HN 0.222 nan 8.240 nan 0.000 0.469 58 W N 2.318 123.628 121.300 0.017 0.000 2.351 58 W HA 0.596 5.252 4.660 -0.007 0.000 0.311 58 W C 0.098 176.799 176.519 0.304 0.000 1.168 58 W CA -0.846 56.611 57.345 0.187 0.000 1.200 58 W CB 0.793 30.334 29.460 0.135 0.000 1.221 58 W HN 0.438 nan 8.180 nan 0.000 0.519 59 L N 4.727 126.376 121.223 0.710 0.000 2.410 59 L HA 0.171 4.507 4.340 -0.006 0.000 0.273 59 L C -0.189 176.905 176.870 0.372 0.000 1.144 59 L CA -0.172 55.015 54.840 0.579 0.000 0.863 59 L CB -0.017 42.340 42.059 0.497 0.000 1.140 59 L HN 0.214 nan 8.230 nan 0.000 0.463 60 K N 5.374 125.947 120.400 0.289 0.000 2.322 60 K HA 0.240 4.557 4.320 -0.006 0.000 0.283 60 K C 0.737 177.413 176.600 0.127 0.000 1.042 60 K CA 0.117 56.512 56.287 0.181 0.000 0.958 60 K CB 0.627 33.222 32.500 0.158 0.000 0.984 60 K HN 0.607 nan 8.250 nan 0.000 0.473 61 L N 1.857 123.121 121.223 0.068 0.000 2.509 61 L HA -0.040 4.296 4.340 -0.006 0.000 0.222 61 L C 0.948 177.835 176.870 0.028 0.000 1.123 61 L CA 0.531 55.389 54.840 0.029 0.000 0.856 61 L CB -0.223 41.797 42.059 -0.067 0.000 0.985 61 L HN 0.720 nan 8.230 nan 0.000 0.456 62 D N -0.592 119.829 120.400 0.035 0.000 2.367 62 D HA -0.008 4.628 4.640 -0.006 0.000 0.207 62 D C 0.617 176.942 176.300 0.041 0.000 1.034 62 D CA 0.220 54.238 54.000 0.031 0.000 0.861 62 D CB 0.292 41.106 40.800 0.024 0.000 0.943 62 D HN 0.147 nan 8.370 nan 0.000 0.515 63 K N 0.601 121.035 120.400 0.056 0.000 2.221 63 K HA 0.353 4.669 4.320 -0.006 0.000 0.243 63 K C -0.058 176.577 176.600 0.059 0.000 0.968 63 K CA -0.867 55.455 56.287 0.059 0.000 0.846 63 K CB 2.088 34.631 32.500 0.072 0.000 1.141 63 K HN -0.156 nan 8.250 nan 0.000 0.434 64 K N 1.147 121.578 120.400 0.051 0.000 2.484 64 K HA -0.035 4.281 4.320 -0.006 0.000 0.280 64 K C 1.230 177.861 176.600 0.051 0.000 1.013 64 K CA -0.262 56.053 56.287 0.046 0.000 1.029 64 K CB 0.459 32.984 32.500 0.041 0.000 0.902 64 K HN 0.309 nan 8.250 nan 0.000 0.481 65 V N 2.445 122.385 119.914 0.043 0.000 2.282 65 V HA -0.330 3.786 4.120 -0.006 0.000 0.249 65 V C 2.250 178.366 176.094 0.038 0.000 1.057 65 V CA 2.504 64.827 62.300 0.039 0.000 1.032 65 V CB -0.651 31.191 31.823 0.032 0.000 0.645 65 V HN 0.963 nan 8.190 nan 0.000 0.447 66 S N 0.781 116.505 115.700 0.040 0.000 2.500 66 S HA -0.022 4.445 4.470 -0.006 0.000 0.239 66 S C 1.789 176.414 174.600 0.041 0.000 0.989 66 S CA 0.993 59.215 58.200 0.036 0.000 0.951 66 S CB -0.434 62.787 63.200 0.036 0.000 0.759 66 S HN 0.621 nan 8.310 nan 0.000 0.523 67 A N 0.412 123.262 122.820 0.050 0.000 2.238 67 A HA 0.240 4.557 4.320 -0.006 0.000 0.208 67 A C 0.818 178.450 177.584 0.080 0.000 1.177 67 A CA -0.087 51.986 52.037 0.060 0.000 0.804 67 A CB -0.110 18.925 19.000 0.059 0.000 0.823 67 A HN 0.662 nan 8.150 nan 0.000 0.482 68 Q N -0.680 119.170 119.800 0.083 0.000 2.399 68 Q HA 0.354 4.690 4.340 -0.006 0.000 0.276 68 Q C -0.944 175.123 176.000 0.110 0.000 1.098 68 Q CA -0.604 55.279 55.803 0.134 0.000 0.827 68 Q CB 1.328 30.173 28.738 0.178 0.000 1.386 68 Q HN 0.424 nan 8.270 nan 0.000 0.443 69 E N 0.725 121.039 120.200 0.191 0.000 2.424 69 E HA 0.071 4.418 4.350 -0.006 0.000 0.237 69 E C -0.494 176.220 176.600 0.190 0.000 1.381 69 E CA -0.154 56.347 56.400 0.168 0.000 1.587 69 E CB -0.136 29.669 29.700 0.174 0.000 1.398 69 E HN 0.213 nan 8.360 nan 0.000 0.439 70 V N 2.045 121.964 119.914 0.009 0.000 2.506 70 V HA -0.137 3.979 4.120 -0.006 0.000 0.296 70 V C 1.037 177.141 176.094 0.015 0.000 1.004 70 V CA 0.371 62.614 62.300 -0.095 0.000 1.150 70 V CB -0.375 31.206 31.823 -0.404 0.000 0.911 70 V HN 0.480 nan 8.190 nan 0.000 0.476 71 R N 4.297 124.846 120.500 0.083 0.000 2.560 71 R HA -0.113 4.224 4.340 -0.006 0.000 0.296 71 R C 0.558 176.851 176.300 -0.012 0.000 0.873 71 R CA 0.448 56.568 56.100 0.033 0.000 1.140 71 R CB 0.124 30.432 30.300 0.012 0.000 0.875 71 R HN 0.704 nan 8.270 nan 0.000 0.419 72 K N 4.807 125.207 120.400 -0.000 0.000 2.383 72 K HA 0.006 4.323 4.320 -0.006 0.000 0.286 72 K C -0.671 175.917 176.600 -0.019 0.000 1.051 72 K CA 0.324 56.605 56.287 -0.010 0.000 0.974 72 K CB 0.393 32.895 32.500 0.003 0.000 0.968 72 K HN 0.800 nan 8.250 nan 0.000 0.475 73 E N 2.439 122.622 120.200 -0.029 0.000 2.417 73 E HA 0.166 4.513 4.350 -0.006 0.000 0.280 73 E C -1.540 175.040 176.600 -0.034 0.000 1.112 73 E CA -1.118 55.263 56.400 -0.033 0.000 0.863 73 E CB 0.627 30.300 29.700 -0.045 0.000 1.346 73 E HN 0.312 nan 8.360 nan 0.000 0.443 74 N N 1.628 120.310 118.700 -0.030 0.000 2.491 74 N HA 0.357 5.093 4.740 -0.006 0.000 0.274 74 N C -2.476 173.015 175.510 -0.032 0.000 1.023 74 N CA -1.134 51.900 53.050 -0.027 0.000 0.902 74 N CB 1.517 39.995 38.487 -0.016 0.000 1.267 74 N HN 0.519 nan 8.380 nan 0.000 0.503 75 P HA 0.393 nan 4.420 nan 0.000 0.297 75 P C -0.038 177.224 177.300 -0.062 0.000 1.307 75 P CA -0.585 62.490 63.100 -0.042 0.000 0.773 75 P CB 1.559 33.230 31.700 -0.048 0.000 1.265 76 L N 0.307 121.496 121.223 -0.057 0.000 2.452 76 L HA 0.154 4.490 4.340 -0.006 0.000 0.267 76 L C 0.848 177.589 176.870 -0.215 0.000 1.188 76 L CA -0.175 54.581 54.840 -0.141 0.000 0.821 76 L CB 0.019 42.037 42.059 -0.068 0.000 1.102 76 L HN 0.263 nan 8.230 nan 0.000 0.470 77 Q N 2.731 122.288 119.800 -0.405 0.000 2.322 77 Q HA 0.542 4.878 4.340 -0.006 0.000 0.265 77 Q C -1.269 174.379 176.000 -0.588 0.000 0.985 77 Q CA -0.241 55.361 55.803 -0.335 0.000 0.849 77 Q CB 2.307 30.929 28.738 -0.194 0.000 1.274 77 Q HN 0.334 nan 8.270 nan 0.000 0.449 78 F N 0.697 120.628 119.950 -0.032 0.000 2.576 78 F HA 0.472 4.995 4.527 -0.006 0.000 0.313 78 F C 0.142 175.894 175.800 -0.079 0.000 1.078 78 F CA -0.871 57.120 58.000 -0.015 0.000 0.921 78 F CB 2.071 41.077 39.000 0.009 0.000 1.232 78 F HN 0.083 nan 8.300 nan 0.000 0.459 79 K N 2.465 122.867 120.400 0.003 0.000 2.413 79 K HA 0.345 4.661 4.320 -0.006 0.000 0.257 79 K C -1.538 174.979 176.600 -0.138 0.000 0.946 79 K CA -0.655 55.514 56.287 -0.197 0.000 0.823 79 K CB 2.268 34.434 32.500 -0.556 0.000 1.109 79 K HN 0.493 nan 8.250 nan 0.000 0.427 80 F N 4.724 124.617 119.950 -0.095 0.000 2.413 80 F HA 0.312 4.835 4.527 -0.006 0.000 0.359 80 F C -0.290 175.536 175.800 0.043 0.000 1.122 80 F CA -0.154 57.845 58.000 -0.003 0.000 1.160 80 F CB 0.390 39.334 39.000 -0.093 0.000 1.146 80 F HN 0.346 nan 8.300 nan 0.000 0.514 81 R N 3.811 124.197 120.500 -0.190 0.000 2.817 81 R HA 0.640 4.977 4.340 -0.006 0.000 0.268 81 R C -1.205 175.130 176.300 0.060 0.000 1.027 81 R CA -1.199 54.898 56.100 -0.004 0.000 0.928 81 R CB 1.307 31.672 30.300 0.108 0.000 1.228 81 R HN 0.621 nan 8.270 nan 0.000 0.469 82 A N 1.145 123.865 122.820 -0.168 0.000 2.366 82 A HA 0.238 4.554 4.320 -0.006 0.000 0.272 82 A C 0.858 178.195 177.584 -0.412 0.000 1.135 82 A CA -0.051 51.590 52.037 -0.659 0.000 0.804 82 A CB 0.434 18.588 19.000 -1.411 0.000 1.064 82 A HN 0.723 nan 8.150 nan 0.000 0.499 83 K N 1.492 121.584 120.400 -0.512 0.000 2.348 83 K HA 0.242 4.558 4.320 -0.006 0.000 0.194 83 K C -0.967 175.013 176.600 -1.033 0.000 1.052 83 K CA 0.553 56.361 56.287 -0.798 0.000 1.004 83 K CB 0.170 31.831 32.500 -1.400 0.000 0.873 83 K HN 0.664 nan 8.250 nan 0.000 0.523 84 F N -0.390 119.429 119.950 -0.219 0.000 2.576 84 F HA 0.382 4.905 4.527 -0.006 0.000 0.313 84 F C -0.773 175.031 175.800 0.006 0.000 1.078 84 F CA -1.206 56.805 58.000 0.019 0.000 0.921 84 F CB 1.279 40.361 39.000 0.136 0.000 1.232 84 F HN -0.223 nan 8.300 nan 0.000 0.459 85 Y N 1.007 121.561 120.300 0.423 0.000 2.468 85 Y HA 0.578 5.125 4.550 -0.005 0.000 0.342 85 Y C -2.332 173.718 175.900 0.250 0.000 1.021 85 Y CA -2.652 55.613 58.100 0.275 0.000 1.079 85 Y CB 1.018 39.566 38.460 0.147 0.000 1.226 85 Y HN 0.289 nan 8.280 nan 0.000 0.460 86 P HA 0.150 nan 4.420 nan 0.000 0.274 86 P C 0.057 177.495 177.300 0.230 0.000 1.246 86 P CA -0.181 63.041 63.100 0.203 0.000 0.795 86 P CB 0.889 32.551 31.700 -0.064 0.000 1.006 87 E N -0.388 119.940 120.200 0.212 0.000 2.216 87 E HA -0.077 4.269 4.350 -0.006 0.000 0.192 87 E C -0.095 176.576 176.600 0.118 0.000 0.988 87 E CA 0.926 57.442 56.400 0.192 0.000 0.834 87 E CB 0.117 29.931 29.700 0.190 0.000 0.772 87 E HN 0.402 nan 8.360 nan 0.000 0.479 88 D N -0.870 119.577 120.400 0.078 0.000 2.365 88 D HA 0.068 4.705 4.640 -0.006 0.000 0.235 88 D C 0.453 176.750 176.300 -0.006 0.000 1.368 88 D CA -0.228 53.787 54.000 0.025 0.000 1.001 88 D CB 1.392 42.205 40.800 0.022 0.000 1.364 88 D HN -0.246 nan 8.370 nan 0.000 0.577 89 V N 3.165 123.052 119.914 -0.046 0.000 2.324 89 V HA -0.244 3.872 4.120 -0.006 0.000 0.250 89 V C 2.421 178.488 176.094 -0.046 0.000 1.060 89 V CA 2.498 64.744 62.300 -0.091 0.000 1.042 89 V CB -0.573 31.191 31.823 -0.099 0.000 0.650 89 V HN 0.729 nan 8.190 nan 0.000 0.450 90 A N -0.963 121.837 122.820 -0.033 0.000 1.978 90 A HA -0.200 4.116 4.320 -0.006 0.000 0.220 90 A C 2.145 179.729 177.584 -0.000 0.000 1.170 90 A CA 1.845 53.870 52.037 -0.020 0.000 0.636 90 A CB -0.267 18.718 19.000 -0.026 0.000 0.810 90 A HN 0.556 nan 8.150 nan 0.000 0.448 91 E N -0.768 119.437 120.200 0.008 0.000 2.290 91 E HA 0.028 4.375 4.350 -0.006 0.000 0.197 91 E C 1.790 178.418 176.600 0.046 0.000 0.948 91 E CA 0.744 57.158 56.400 0.024 0.000 0.895 91 E CB -0.107 29.606 29.700 0.021 0.000 0.865 91 E HN 0.787 nan 8.360 nan 0.000 0.486 92 E N 0.535 120.768 120.200 0.056 0.000 2.057 92 E HA 0.116 4.462 4.350 -0.006 0.000 0.190 92 E C 0.438 177.127 176.600 0.147 0.000 0.969 92 E CA -0.073 56.395 56.400 0.113 0.000 0.812 92 E CB 0.190 29.983 29.700 0.155 0.000 0.777 92 E HN 0.066 nan 8.360 nan 0.000 0.455 93 L N 2.676 123.944 121.223 0.075 0.000 2.660 93 L HA -0.077 4.260 4.340 -0.006 0.000 0.272 93 L C 1.175 178.121 176.870 0.127 0.000 1.194 93 L CA 0.187 55.084 54.840 0.094 0.000 0.945 93 L CB 0.131 42.182 42.059 -0.013 0.000 1.212 93 L HN 0.226 nan 8.230 nan 0.000 0.490 94 I N 1.564 122.245 120.570 0.185 0.000 2.512 94 I HA -0.029 4.138 4.170 -0.006 0.000 0.247 94 I C 1.154 177.346 176.117 0.125 0.000 1.094 94 I CA 0.327 61.718 61.300 0.153 0.000 1.427 94 I CB 0.092 38.204 38.000 0.187 0.000 1.149 94 I HN 0.670 nan 8.210 nan 0.000 0.438 95 Q N 1.309 121.195 119.800 0.143 0.000 2.306 95 Q HA 0.022 4.358 4.340 -0.006 0.000 0.241 95 Q C 0.141 176.201 176.000 0.100 0.000 0.948 95 Q CA -0.409 55.460 55.803 0.109 0.000 0.886 95 Q CB 1.234 30.035 28.738 0.105 0.000 1.227 95 Q HN 0.130 nan 8.270 nan 0.000 0.457 96 D N 0.949 121.389 120.400 0.067 0.000 2.097 96 D HA -0.142 4.495 4.640 -0.006 0.000 0.197 96 D C 1.573 177.915 176.300 0.071 0.000 0.984 96 D CA 0.918 54.950 54.000 0.053 0.000 0.826 96 D CB 0.010 40.825 40.800 0.025 0.000 0.973 96 D HN 0.439 nan 8.370 nan 0.000 0.460 97 I N 0.998 121.603 120.570 0.059 0.000 2.163 97 I HA -0.271 3.895 4.170 -0.006 0.000 0.243 97 I C 1.961 178.153 176.117 0.126 0.000 1.085 97 I CA 1.611 62.943 61.300 0.053 0.000 1.347 97 I CB -0.639 37.360 38.000 -0.003 0.000 1.044 97 I HN -0.077 nan 8.210 nan 0.000 0.408 98 T N 0.501 115.167 114.554 0.186 0.000 2.720 98 T HA -0.220 4.127 4.350 -0.006 0.000 0.268 98 T C 1.830 176.783 174.700 0.421 0.000 1.037 98 T CA 1.742 64.063 62.100 0.368 0.000 1.144 98 T CB -0.268 68.842 68.868 0.402 0.000 0.864 98 T HN 0.514 nan 8.240 nan 0.000 0.444 99 Q N 0.645 120.606 119.800 0.267 0.000 2.050 99 Q HA -0.105 4.232 4.340 -0.006 0.000 0.202 99 Q C 2.444 178.613 176.000 0.281 0.000 0.980 99 Q CA 1.255 57.203 55.803 0.242 0.000 0.840 99 Q CB -0.206 28.605 28.738 0.122 0.000 0.898 99 Q HN 0.466 nan 8.270 nan 0.000 0.424 100 K N 0.578 121.097 120.400 0.197 0.000 2.009 100 K HA -0.203 4.113 4.320 -0.006 0.000 0.210 100 K C 1.984 178.751 176.600 0.278 0.000 1.049 100 K CA 1.096 57.502 56.287 0.198 0.000 0.929 100 K CB -0.039 32.523 32.500 0.103 0.000 0.714 100 K HN 0.046 nan 8.250 nan 0.000 0.440 101 L N 0.472 121.835 121.223 0.233 0.000 2.079 101 L HA -0.122 4.214 4.340 -0.006 0.000 0.210 101 L C 2.110 179.085 176.870 0.176 0.000 1.081 101 L CA 1.593 56.547 54.840 0.190 0.000 0.752 101 L CB -0.824 41.334 42.059 0.165 0.000 0.896 101 L HN 0.191 nan 8.230 nan 0.000 0.433 102 F N -1.871 118.214 119.950 0.225 0.000 2.234 102 F HA -0.210 4.313 4.527 -0.007 0.000 0.296 102 F C 2.398 178.317 175.800 0.199 0.000 1.089 102 F CA 1.152 59.259 58.000 0.179 0.000 1.343 102 F CB -0.493 38.590 39.000 0.140 0.000 1.040 102 F HN 0.065 nan 8.300 nan 0.000 0.498 103 F N 0.657 120.760 119.950 0.254 0.000 2.095 103 F HA -0.236 4.288 4.527 -0.005 0.000 0.298 103 F C 1.844 177.649 175.800 0.008 0.000 1.104 103 F CA 1.737 59.804 58.000 0.111 0.000 1.232 103 F CB -0.505 38.505 39.000 0.017 0.000 0.987 103 F HN -0.145 nan 8.300 nan 0.000 0.475 104 L N 0.012 121.148 121.223 -0.145 0.000 2.056 104 L HA -0.194 4.143 4.340 -0.006 0.000 0.207 104 L C 2.665 179.436 176.870 -0.166 0.000 1.078 104 L CA 1.735 56.422 54.840 -0.255 0.000 0.749 104 L CB -0.966 41.083 42.059 -0.018 0.000 0.901 104 L HN 0.307 nan 8.230 nan 0.000 0.433 105 Q N 0.019 119.789 119.800 -0.049 0.000 2.079 105 Q HA -0.152 4.184 4.340 -0.006 0.000 0.200 105 Q C 2.266 178.279 176.000 0.021 0.000 0.974 105 Q CA 1.439 57.232 55.803 -0.018 0.000 0.840 105 Q CB 0.167 28.886 28.738 -0.032 0.000 0.898 105 Q HN 0.313 nan 8.270 nan 0.000 0.430 106 V N 1.276 121.244 119.914 0.090 0.000 2.261 106 V HA -0.270 3.847 4.120 -0.006 0.000 0.246 106 V C 2.373 178.515 176.094 0.080 0.000 1.047 106 V CA 2.194 64.596 62.300 0.171 0.000 1.015 106 V CB -0.607 31.443 31.823 0.377 0.000 0.642 106 V HN 0.390 nan 8.190 nan 0.000 0.446 107 K N 0.179 120.521 120.400 -0.098 0.000 2.103 107 K HA -0.277 4.039 4.320 -0.006 0.000 0.207 107 K C 2.175 178.711 176.600 -0.106 0.000 1.048 107 K CA 2.101 58.286 56.287 -0.170 0.000 0.930 107 K CB -0.171 31.897 32.500 -0.720 0.000 0.716 107 K HN 0.617 nan 8.250 nan 0.000 0.444 108 E N -0.716 119.416 120.200 -0.114 0.000 2.072 108 E HA -0.135 4.211 4.350 -0.006 0.000 0.191 108 E C 1.879 178.453 176.600 -0.044 0.000 0.985 108 E CA 1.317 57.672 56.400 -0.075 0.000 0.801 108 E CB -0.255 29.408 29.700 -0.063 0.000 0.750 108 E HN 0.484 nan 8.360 nan 0.000 0.452 109 G N 0.875 109.662 108.800 -0.022 0.000 2.422 109 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.218 109 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.218 109 G C 1.553 176.434 174.900 -0.031 0.000 1.140 109 G CA 0.597 45.683 45.100 -0.024 0.000 0.775 109 G HN 0.239 nan 8.290 nan 0.000 0.545 110 I N 0.230 120.794 120.570 -0.011 0.000 2.233 110 I HA -0.042 4.125 4.170 -0.006 0.000 0.243 110 I C 2.487 178.569 176.117 -0.058 0.000 1.093 110 I CA 0.643 61.926 61.300 -0.028 0.000 1.380 110 I CB -0.101 37.909 38.000 0.016 0.000 1.067 110 I HN 0.088 nan 8.210 nan 0.000 0.413 111 L N -0.129 121.063 121.223 -0.051 0.000 2.362 111 L HA -0.108 4.228 4.340 -0.006 0.000 0.219 111 L C 2.041 178.868 176.870 -0.072 0.000 1.134 111 L CA 0.742 55.540 54.840 -0.071 0.000 0.807 111 L CB -0.372 41.646 42.059 -0.069 0.000 0.927 111 L HN 0.160 nan 8.230 nan 0.000 0.447 112 S N -1.256 114.406 115.700 -0.063 0.000 2.575 112 S HA -0.018 4.448 4.470 -0.006 0.000 0.215 112 S C 0.370 174.933 174.600 -0.063 0.000 0.966 112 S CA -0.051 58.114 58.200 -0.059 0.000 0.911 112 S CB 0.047 63.215 63.200 -0.053 0.000 0.780 112 S HN 0.401 nan 8.310 nan 0.000 0.514 113 D N 0.632 120.990 120.400 -0.070 0.000 3.077 113 D HA -0.173 4.463 4.640 -0.006 0.000 0.212 113 D C 0.745 177.003 176.300 -0.071 0.000 1.125 113 D CA 0.807 54.766 54.000 -0.069 0.000 0.970 113 D CB -1.132 39.633 40.800 -0.057 0.000 1.110 113 D HN 0.499 nan 8.370 nan 0.000 0.419 114 E N -0.173 119.983 120.200 -0.074 0.000 2.072 114 E HA -0.017 4.329 4.350 -0.006 0.000 0.191 114 E C 0.986 177.531 176.600 -0.092 0.000 0.985 114 E CA 0.736 57.083 56.400 -0.088 0.000 0.801 114 E CB 0.296 29.951 29.700 -0.074 0.000 0.750 114 E HN 0.422 nan 8.360 nan 0.000 0.452 115 I N 1.558 122.087 120.570 -0.067 0.000 2.330 115 I HA 0.090 4.256 4.170 -0.006 0.000 0.289 115 I C -0.325 175.763 176.117 -0.049 0.000 1.001 115 I CA -0.958 60.314 61.300 -0.046 0.000 1.193 115 I CB 0.621 38.603 38.000 -0.030 0.000 1.345 115 I HN 0.022 nan 8.210 nan 0.000 0.461 116 Y N 7.094 127.332 120.300 -0.105 0.000 2.712 116 Y HA 0.135 4.681 4.550 -0.008 0.000 0.333 116 Y C -0.173 175.689 175.900 -0.063 0.000 1.225 116 Y CA -0.066 57.980 58.100 -0.091 0.000 1.499 116 Y CB 0.690 39.086 38.460 -0.106 0.000 1.288 116 Y HN 0.683 nan 8.280 nan 0.000 0.575 117 C N 9.889 128.499 119.300 -1.150 0.000 2.607 117 C HA 0.527 4.984 4.460 -0.006 0.000 0.350 117 C C -2.685 171.813 174.990 -0.820 0.000 1.101 117 C CA -1.872 56.658 59.018 -0.813 0.000 1.282 117 C CB 0.480 27.982 27.740 -0.397 0.000 1.825 117 C HN 0.843 nan 8.230 nan 0.000 0.460 118 P HA 0.171 nan 4.420 nan 0.000 0.267 118 P C -1.783 175.442 177.300 -0.125 0.000 1.200 118 P CA -0.747 62.239 63.100 -0.189 0.000 0.772 118 P CB 0.538 32.212 31.700 -0.042 0.000 0.855 119 P HA -0.248 nan 4.420 nan 0.000 0.216 119 P C 1.284 178.568 177.300 -0.026 0.000 1.153 119 P CA 1.613 64.690 63.100 -0.038 0.000 0.858 119 P CB 0.178 31.710 31.700 -0.281 0.000 0.789 120 E N -0.289 119.890 120.200 -0.034 0.000 2.077 120 E HA -0.099 4.247 4.350 -0.006 0.000 0.193 120 E C 2.037 178.580 176.600 -0.096 0.000 0.989 120 E CA 1.410 57.797 56.400 -0.022 0.000 0.800 120 E CB -0.979 28.721 29.700 -0.000 0.000 0.746 120 E HN 0.188 nan 8.360 nan 0.000 0.452 121 T N 0.733 115.213 114.554 -0.124 0.000 2.929 121 T HA -0.059 4.287 4.350 -0.006 0.000 0.271 121 T C 1.728 176.302 174.700 -0.210 0.000 1.085 121 T CA 1.039 63.028 62.100 -0.184 0.000 1.125 121 T CB -0.088 68.677 68.868 -0.172 0.000 0.874 121 T HN 0.242 nan 8.240 nan 0.000 0.494 122 A N 1.360 124.073 122.820 -0.178 0.000 1.929 122 A HA 0.011 4.328 4.320 -0.006 0.000 0.216 122 A C 2.623 180.114 177.584 -0.155 0.000 1.176 122 A CA 1.447 53.372 52.037 -0.186 0.000 0.628 122 A CB -0.780 18.089 19.000 -0.219 0.000 0.816 122 A HN 0.481 nan 8.150 nan 0.000 0.444 123 V N -2.164 117.689 119.914 -0.101 0.000 2.453 123 V HA -0.099 4.018 4.120 -0.006 0.000 0.247 123 V C 2.228 178.211 176.094 -0.184 0.000 1.048 123 V CA 1.801 64.075 62.300 -0.044 0.000 1.049 123 V CB -0.826 31.074 31.823 0.128 0.000 0.672 123 V HN 0.321 nan 8.190 nan 0.000 0.457 124 L N -0.148 120.846 121.223 -0.382 0.000 2.093 124 L HA 0.048 4.385 4.340 -0.006 0.000 0.208 124 L C 2.307 178.926 176.870 -0.418 0.000 1.085 124 L CA 1.866 56.306 54.840 -0.665 0.000 0.755 124 L CB -0.535 41.044 42.059 -0.800 0.000 0.904 124 L HN 0.288 nan 8.230 nan 0.000 0.435 125 L N -0.855 120.219 121.223 -0.248 0.000 2.056 125 L HA -0.094 4.243 4.340 -0.006 0.000 0.207 125 L C 2.472 179.441 176.870 0.164 0.000 1.078 125 L CA 1.241 55.998 54.840 -0.138 0.000 0.749 125 L CB -1.229 40.600 42.059 -0.384 0.000 0.901 125 L HN 0.453 nan 8.230 nan 0.000 0.433 126 G N -0.469 108.360 108.800 0.049 0.000 2.432 126 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.219 126 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.219 126 G C 1.792 176.727 174.900 0.058 0.000 1.135 126 G CA 0.969 46.117 45.100 0.081 0.000 0.767 126 G HN 0.510 nan 8.290 nan 0.000 0.550 127 S N -0.245 115.444 115.700 -0.018 0.000 2.368 127 S HA -0.128 4.338 4.470 -0.006 0.000 0.225 127 S C 2.109 176.720 174.600 0.019 0.000 1.030 127 S CA 1.159 59.361 58.200 0.003 0.000 0.999 127 S CB -0.770 62.457 63.200 0.046 0.000 0.844 127 S HN 0.525 nan 8.310 nan 0.000 0.459 128 Y N 2.005 122.339 120.300 0.055 0.000 2.200 128 Y HA 0.016 4.562 4.550 -0.006 0.000 0.290 128 Y C 3.096 179.054 175.900 0.096 0.000 1.137 128 Y CA 0.519 58.617 58.100 -0.003 0.000 1.163 128 Y CB -0.539 37.955 38.460 0.057 0.000 0.988 128 Y HN 0.419 nan 8.280 nan 0.000 0.518 129 A N -0.310 122.738 122.820 0.380 0.000 1.940 129 A HA -0.167 4.149 4.320 -0.006 0.000 0.219 129 A C 2.312 180.009 177.584 0.189 0.000 1.176 129 A CA 1.847 54.064 52.037 0.300 0.000 0.631 129 A CB -1.134 18.002 19.000 0.225 0.000 0.814 129 A HN 0.268 nan 8.150 nan 0.000 0.446 130 V N -0.317 119.664 119.914 0.111 0.000 2.307 130 V HA -0.286 3.830 4.120 -0.006 0.000 0.245 130 V C 2.712 178.822 176.094 0.027 0.000 1.045 130 V CA 2.386 64.715 62.300 0.048 0.000 1.024 130 V CB -0.763 30.904 31.823 -0.261 0.000 0.651 130 V HN 0.710 nan 8.190 nan 0.000 0.449 131 Q N 0.795 120.573 119.800 -0.036 0.000 1.985 131 Q HA -0.225 4.112 4.340 -0.006 0.000 0.207 131 Q C 2.211 178.273 176.000 0.104 0.000 0.996 131 Q CA 2.704 58.557 55.803 0.083 0.000 0.851 131 Q CB -0.946 27.892 28.738 0.167 0.000 0.921 131 Q HN 0.545 nan 8.270 nan 0.000 0.418 132 A N 0.489 123.332 122.820 0.038 0.000 1.915 132 A HA -0.335 3.981 4.320 -0.006 0.000 0.220 132 A C 2.085 179.662 177.584 -0.011 0.000 1.198 132 A CA 2.380 54.382 52.037 -0.057 0.000 0.647 132 A CB -0.801 18.050 19.000 -0.249 0.000 0.825 132 A HN 0.497 nan 8.150 nan 0.000 0.456 133 K N -1.862 118.565 120.400 0.046 0.000 2.019 133 K HA 0.030 4.346 4.320 -0.006 0.000 0.209 133 K C 1.721 178.302 176.600 -0.033 0.000 1.032 133 K CA 1.135 57.410 56.287 -0.020 0.000 0.947 133 K CB -0.385 32.075 32.500 -0.066 0.000 0.757 133 K HN 0.269 nan 8.250 nan 0.000 0.444 134 F N 0.541 120.532 119.950 0.069 0.000 2.171 134 F HA 0.034 4.557 4.527 -0.006 0.000 0.300 134 F C 1.679 177.608 175.800 0.215 0.000 1.090 134 F CA 1.384 59.471 58.000 0.146 0.000 1.293 134 F CB -0.221 38.845 39.000 0.110 0.000 1.013 134 F HN 0.585 nan 8.300 nan 0.000 0.486 135 G N -0.346 108.677 108.800 0.373 0.000 2.253 135 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.190 135 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.190 135 G C 0.064 175.208 174.900 0.405 0.000 1.274 135 G CA 0.037 45.332 45.100 0.326 0.000 1.275 135 G HN 0.104 nan 8.290 nan 0.000 0.518 136 D N -1.344 119.285 120.400 0.381 0.000 2.301 136 D HA 0.392 5.028 4.640 -0.006 0.000 0.206 136 D C 0.100 176.666 176.300 0.443 0.000 0.979 136 D CA 1.442 55.663 54.000 0.368 0.000 0.874 136 D CB 0.409 41.344 40.800 0.225 0.000 0.968 136 D HN 0.936 nan 8.370 nan 0.000 0.510 137 Y N 0.160 120.626 120.300 0.277 0.000 2.841 137 Y HA -0.143 4.403 4.550 -0.005 0.000 0.026 137 Y C -1.892 174.074 175.900 0.110 0.000 2.261 137 Y CA -0.785 57.360 58.100 0.074 0.000 1.213 137 Y CB -1.412 36.727 38.460 -0.535 0.000 1.917 137 Y HN -0.103 nan 8.280 nan 0.000 0.273 138 N N 5.552 124.135 118.700 -0.194 0.000 2.362 138 N HA 0.356 5.093 4.740 -0.006 0.000 0.298 138 N C 0.410 175.466 175.510 -0.756 0.000 1.048 138 N CA -0.357 52.363 53.050 -0.550 0.000 0.858 138 N CB 2.021 40.163 38.487 -0.575 0.000 1.218 138 N HN 0.823 nan 8.380 nan 0.000 0.488 139 K N 1.780 121.817 120.400 -0.605 0.000 2.379 139 K HA 0.121 4.438 4.320 -0.006 0.000 0.194 139 K C 0.841 177.273 176.600 -0.280 0.000 1.031 139 K CA 0.650 56.672 56.287 -0.442 0.000 1.037 139 K CB 0.460 32.779 32.500 -0.301 0.000 0.824 139 K HN 0.574 nan 8.250 nan 0.000 0.516 140 E N -0.460 119.572 120.200 -0.280 0.000 2.075 140 E HA -0.069 4.278 4.350 -0.006 0.000 0.190 140 E C 1.756 178.227 176.600 -0.215 0.000 0.969 140 E CA 0.770 57.051 56.400 -0.198 0.000 0.815 140 E CB 0.368 29.970 29.700 -0.163 0.000 0.776 140 E HN 0.010 nan 8.360 nan 0.000 0.457 141 V N 1.315 121.028 119.914 -0.335 0.000 2.407 141 V HA -0.123 3.993 4.120 -0.006 0.000 0.245 141 V C 0.809 176.706 176.094 -0.329 0.000 1.041 141 V CA 1.123 63.215 62.300 -0.346 0.000 1.040 141 V CB -0.350 31.177 31.823 -0.493 0.000 0.671 141 V HN 0.275 nan 8.190 nan 0.000 0.455 142 H N 2.018 120.898 119.070 -0.316 0.000 2.745 142 H HA 0.345 4.898 4.556 -0.006 0.000 0.235 142 H C 0.042 175.130 175.328 -0.400 0.000 1.815 142 H CA -0.317 55.359 56.048 -0.620 0.000 1.321 142 H CB -0.616 28.315 29.762 -1.386 0.000 1.716 142 H HN 0.502 nan 8.280 nan 0.000 0.546 143 K N 1.118 121.490 120.400 -0.047 0.000 2.249 143 K HA 0.139 4.456 4.320 -0.006 0.000 0.280 143 K C 0.505 177.192 176.600 0.144 0.000 1.033 143 K CA -0.559 55.740 56.287 0.021 0.000 0.946 143 K CB 0.983 33.497 32.500 0.024 0.000 1.005 143 K HN 0.374 nan 8.250 nan 0.000 0.469 144 S N 1.429 117.224 115.700 0.158 0.000 4.004 144 S HA -0.050 4.417 4.470 -0.006 0.000 0.480 144 S C 1.033 175.757 174.600 0.207 0.000 1.098 144 S CA 0.275 58.600 58.200 0.209 0.000 1.033 144 S CB -0.568 62.709 63.200 0.129 0.000 0.714 144 S HN 1.038 nan 8.310 nan 0.000 0.501 145 G N 2.779 111.739 108.800 0.266 0.000 2.273 145 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.162 145 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.162 145 G C 0.140 175.172 174.900 0.220 0.000 1.006 145 G CA 0.220 45.428 45.100 0.181 0.000 0.704 145 G HN 1.261 nan 8.290 nan 0.000 0.487 146 Y N 0.421 120.759 120.300 0.064 0.000 2.395 146 Y HA 0.510 5.057 4.550 -0.005 0.000 0.293 146 Y C 1.933 177.815 175.900 -0.031 0.000 1.123 146 Y CA 0.631 58.775 58.100 0.074 0.000 1.227 146 Y CB -0.330 38.199 38.460 0.115 0.000 1.012 146 Y HN 0.203 nan 8.280 nan 0.000 0.552 147 L N 0.603 121.444 121.223 -0.636 0.000 2.611 147 L HA 0.266 4.602 4.340 -0.006 0.000 0.229 147 L C 2.551 179.309 176.870 -0.187 0.000 1.137 147 L CA 0.588 55.079 54.840 -0.580 0.000 0.901 147 L CB -0.707 40.895 42.059 -0.760 0.000 1.098 147 L HN 0.455 nan 8.230 nan 0.000 0.456 148 S N 1.253 116.912 115.700 -0.067 0.000 2.370 148 S HA -0.230 4.236 4.470 -0.006 0.000 0.226 148 S C 2.203 176.815 174.600 0.021 0.000 1.033 148 S CA 2.305 60.509 58.200 0.006 0.000 1.011 148 S CB -0.315 62.915 63.200 0.050 0.000 0.852 148 S HN 0.483 nan 8.310 nan 0.000 0.457 149 S N -0.233 115.494 115.700 0.046 0.000 2.528 149 S HA 0.237 4.703 4.470 -0.006 0.000 0.219 149 S C 0.462 175.093 174.600 0.052 0.000 0.985 149 S CA 0.201 58.435 58.200 0.057 0.000 0.914 149 S CB 0.042 63.293 63.200 0.085 0.000 0.776 149 S HN 0.472 nan 8.310 nan 0.000 0.526 150 E N 2.422 122.651 120.200 0.048 0.000 2.223 150 E HA 0.492 4.839 4.350 -0.006 0.000 0.282 150 E C 0.106 176.702 176.600 -0.005 0.000 1.046 150 E CA 0.005 56.434 56.400 0.049 0.000 0.857 150 E CB 0.607 30.356 29.700 0.082 0.000 1.055 150 E HN 0.430 nan 8.360 nan 0.000 0.409 151 R N 5.149 125.643 120.500 -0.010 0.000 2.309 151 R HA 0.239 4.575 4.340 -0.006 0.000 0.331 151 R C 0.346 176.610 176.300 -0.060 0.000 1.116 151 R CA 0.181 56.255 56.100 -0.043 0.000 0.970 151 R CB -0.712 29.564 30.300 -0.041 0.000 1.024 151 R HN 0.739 nan 8.270 nan 0.000 0.472 152 L N 1.582 122.748 121.223 -0.094 0.000 2.575 152 L HA 0.352 4.689 4.340 -0.006 0.000 0.228 152 L C 0.105 176.872 176.870 -0.172 0.000 1.075 152 L CA 0.097 54.875 54.840 -0.104 0.000 0.867 152 L CB 0.350 42.353 42.059 -0.092 0.000 1.097 152 L HN 0.471 nan 8.230 nan 0.000 0.485 153 I N 1.111 121.512 120.570 -0.282 0.000 2.474 153 I HA 0.360 4.527 4.170 -0.006 0.000 0.294 153 I C -2.223 173.701 176.117 -0.321 0.000 1.005 153 I CA -2.672 58.380 61.300 -0.414 0.000 1.113 153 I CB 1.452 38.924 38.000 -0.880 0.000 1.289 153 I HN -0.202 nan 8.210 nan 0.000 0.436 154 P HA 0.032 nan 4.420 nan 0.000 0.269 154 P C 0.278 177.471 177.300 -0.179 0.000 1.209 154 P CA -0.065 62.925 63.100 -0.183 0.000 0.776 154 P CB 1.174 32.779 31.700 -0.158 0.000 0.876 155 Q N 3.207 122.935 119.800 -0.120 0.000 2.061 155 Q HA -0.180 4.156 4.340 -0.006 0.000 0.204 155 Q C 2.246 178.216 176.000 -0.050 0.000 0.984 155 Q CA 1.922 57.676 55.803 -0.083 0.000 0.846 155 Q CB -0.532 28.174 28.738 -0.054 0.000 0.902 155 Q HN 0.339 nan 8.270 nan 0.000 0.421 156 R N -1.039 119.435 120.500 -0.044 0.000 2.200 156 R HA -0.104 4.232 4.340 -0.006 0.000 0.234 156 R C 1.950 178.259 176.300 0.014 0.000 1.127 156 R CA 1.193 57.286 56.100 -0.011 0.000 0.989 156 R CB -0.053 30.243 30.300 -0.007 0.000 0.869 156 R HN 0.187 nan 8.270 nan 0.000 0.459 157 V N 0.197 120.099 119.914 -0.020 0.000 2.535 157 V HA -0.157 3.959 4.120 -0.006 0.000 0.246 157 V C 2.141 178.334 176.094 0.165 0.000 1.045 157 V CA 1.340 63.670 62.300 0.051 0.000 1.058 157 V CB -0.196 31.566 31.823 -0.102 0.000 0.689 157 V HN 0.316 nan 8.190 nan 0.000 0.461 158 M N -0.223 119.397 119.600 0.033 0.000 2.229 158 M HA -0.165 4.311 4.480 -0.006 0.000 0.264 158 M C 1.845 178.280 176.300 0.225 0.000 1.063 158 M CA 1.599 57.023 55.300 0.207 0.000 1.114 158 M CB -0.593 32.036 32.600 0.050 0.000 1.387 158 M HN 0.285 nan 8.290 nan 0.000 0.420 159 D N 0.216 120.681 120.400 0.109 0.000 2.182 159 D HA -0.145 4.491 4.640 -0.006 0.000 0.201 159 D C 1.945 178.276 176.300 0.051 0.000 0.986 159 D CA 1.094 55.137 54.000 0.071 0.000 0.847 159 D CB -0.072 40.747 40.800 0.033 0.000 0.942 159 D HN 0.315 nan 8.370 nan 0.000 0.467 160 Q N -0.464 119.358 119.800 0.038 0.000 2.319 160 Q HA 0.061 4.398 4.340 -0.006 0.000 0.202 160 Q C -0.145 175.665 176.000 -0.317 0.000 0.896 160 Q CA 0.389 56.114 55.803 -0.130 0.000 0.942 160 Q CB 0.742 29.368 28.738 -0.187 0.000 1.083 160 Q HN 0.471 nan 8.270 nan 0.000 0.510 161 H N 0.074 119.242 119.070 0.163 0.000 2.906 161 H HA 0.285 4.844 4.556 0.005 0.000 0.324 161 H C -0.167 175.218 175.328 0.094 0.000 0.973 161 H CA -0.409 55.715 56.048 0.126 0.000 1.321 161 H CB 0.977 30.851 29.762 0.188 0.000 1.535 161 H HN -0.075 nan 8.280 nan 0.000 0.518 162 K N 4.865 125.325 120.400 0.100 0.000 2.245 162 K HA 0.397 4.713 4.320 -0.006 0.000 0.281 162 K C -0.302 176.273 176.600 -0.042 0.000 1.079 162 K CA 0.118 56.432 56.287 0.045 0.000 1.000 162 K CB -0.645 31.864 32.500 0.015 0.000 1.038 162 K HN 0.502 nan 8.250 nan 0.000 0.430 163 L N 1.407 122.597 121.223 -0.055 0.000 2.424 163 L HA 0.520 4.856 4.340 -0.006 0.000 0.258 163 L C 0.649 177.479 176.870 -0.066 0.000 0.995 163 L CA -1.285 53.401 54.840 -0.257 0.000 0.821 163 L CB 2.772 44.282 42.059 -0.914 0.000 1.383 163 L HN 0.703 nan 8.230 nan 0.000 0.410 164 T N -2.453 112.058 114.554 -0.071 0.000 2.910 164 T HA 0.291 4.637 4.350 -0.006 0.000 0.293 164 T C 1.064 175.853 174.700 0.149 0.000 1.015 164 T CA -0.594 61.532 62.100 0.043 0.000 1.094 164 T CB 1.187 70.064 68.868 0.013 0.000 0.968 164 T HN 0.614 nan 8.240 nan 0.000 0.521 165 R N 0.806 121.419 120.500 0.189 0.000 2.170 165 R HA -0.131 4.206 4.340 -0.006 0.000 0.242 165 R C 1.653 178.061 176.300 0.181 0.000 1.145 165 R CA 1.595 57.833 56.100 0.230 0.000 0.984 165 R CB -0.355 30.020 30.300 0.125 0.000 0.869 165 R HN 0.719 nan 8.270 nan 0.000 0.455 166 D N 0.465 120.929 120.400 0.107 0.000 2.194 166 D HA -0.120 4.516 4.640 -0.006 0.000 0.204 166 D C 1.861 178.198 176.300 0.062 0.000 0.964 166 D CA 0.852 54.897 54.000 0.074 0.000 0.846 166 D CB 0.175 41.004 40.800 0.049 0.000 0.962 166 D HN 0.067 nan 8.370 nan 0.000 0.490 167 Q N -0.760 119.053 119.800 0.022 0.000 2.030 167 Q HA -0.132 4.205 4.340 -0.006 0.000 0.204 167 Q C 1.965 177.937 176.000 -0.047 0.000 0.986 167 Q CA 2.010 57.766 55.803 -0.078 0.000 0.843 167 Q CB -0.314 28.291 28.738 -0.223 0.000 0.904 167 Q HN 0.411 nan 8.270 nan 0.000 0.420 168 W N 0.672 121.968 121.300 -0.008 0.000 2.354 168 W HA -0.129 4.525 4.660 -0.011 0.000 0.315 168 W C 2.134 178.640 176.519 -0.022 0.000 1.206 168 W CA 1.094 58.430 57.345 -0.015 0.000 1.290 168 W CB -0.274 29.174 29.460 -0.019 0.000 1.152 168 W HN 0.223 nan 8.180 nan 0.000 0.489 169 E N 0.236 120.572 120.200 0.227 0.000 2.169 169 E HA -0.278 4.069 4.350 -0.006 0.000 0.202 169 E C 1.538 178.180 176.600 0.069 0.000 1.016 169 E CA 1.842 58.290 56.400 0.080 0.000 0.817 169 E CB -0.359 29.359 29.700 0.031 0.000 0.736 169 E HN 0.358 nan 8.360 nan 0.000 0.462 170 D N -0.062 120.384 120.400 0.077 0.000 2.091 170 D HA -0.092 4.544 4.640 -0.006 0.000 0.199 170 D C 1.984 178.317 176.300 0.055 0.000 0.980 170 D CA 0.551 54.584 54.000 0.054 0.000 0.831 170 D CB -0.223 40.592 40.800 0.025 0.000 0.987 170 D HN 0.023 nan 8.370 nan 0.000 0.460 171 R N 0.638 121.181 120.500 0.073 0.000 2.119 171 R HA -0.124 4.213 4.340 -0.006 0.000 0.246 171 R C 2.504 178.903 176.300 0.166 0.000 1.146 171 R CA 0.621 56.783 56.100 0.103 0.000 0.962 171 R CB -0.817 29.567 30.300 0.141 0.000 0.863 171 R HN 0.347 nan 8.270 nan 0.000 0.442 172 I N 0.805 121.472 120.570 0.162 0.000 2.202 172 I HA -0.296 3.871 4.170 -0.006 0.000 0.242 172 I C 2.583 178.779 176.117 0.131 0.000 1.091 172 I CA 1.227 62.615 61.300 0.148 0.000 1.368 172 I CB -0.365 37.675 38.000 0.067 0.000 1.058 172 I HN 0.222 nan 8.210 nan 0.000 0.410 173 Q N 0.292 120.138 119.800 0.077 0.000 2.077 173 Q HA -0.223 4.113 4.340 -0.006 0.000 0.206 173 Q C 2.427 178.371 176.000 -0.094 0.000 0.989 173 Q CA 2.114 57.931 55.803 0.023 0.000 0.853 173 Q CB -0.350 28.417 28.738 0.048 0.000 0.907 173 Q HN 0.387 nan 8.270 nan 0.000 0.418 174 V N -0.342 119.526 119.914 -0.076 0.000 2.250 174 V HA -0.297 3.819 4.120 -0.006 0.000 0.250 174 V C 1.737 177.707 176.094 -0.207 0.000 1.060 174 V CA 2.246 64.437 62.300 -0.181 0.000 1.030 174 V CB -0.768 30.923 31.823 -0.219 0.000 0.643 174 V HN 0.494 nan 8.190 nan 0.000 0.445 175 W N -0.697 120.523 121.300 -0.133 0.000 2.402 175 W HA -0.117 4.538 4.660 -0.008 0.000 0.286 175 W C 2.507 178.885 176.519 -0.234 0.000 1.221 175 W CA 1.601 58.832 57.345 -0.189 0.000 1.257 175 W CB -0.371 29.017 29.460 -0.120 0.000 1.120 175 W HN 0.404 nan 8.180 nan 0.000 0.551 176 H N -0.240 118.848 119.070 0.031 0.000 2.290 176 H HA -0.215 4.338 4.556 -0.006 0.000 0.298 176 H C 2.264 177.530 175.328 -0.104 0.000 1.087 176 H CA 1.556 57.626 56.048 0.037 0.000 1.291 176 H CB -0.087 29.648 29.762 -0.046 0.000 1.369 176 H HN 0.071 nan 8.280 nan 0.000 0.492 177 A N 1.196 123.803 122.820 -0.355 0.000 1.986 177 A HA -0.211 4.105 4.320 -0.006 0.000 0.220 177 A C 2.224 179.708 177.584 -0.166 0.000 1.171 177 A CA 1.835 53.626 52.037 -0.411 0.000 0.640 177 A CB -0.362 18.358 19.000 -0.466 0.000 0.811 177 A HN 0.581 nan 8.150 nan 0.000 0.451 178 E N 0.272 120.334 120.200 -0.230 0.000 2.051 178 E HA -0.152 4.194 4.350 -0.006 0.000 0.192 178 E C 0.263 176.808 176.600 -0.092 0.000 0.991 178 E CA 0.906 57.177 56.400 -0.214 0.000 0.799 178 E CB -0.617 28.901 29.700 -0.303 0.000 0.748 178 E HN 0.885 nan 8.360 nan 0.000 0.449 179 H N 1.870 121.056 119.070 0.194 0.000 3.792 179 H HA 0.051 4.603 4.556 -0.006 0.000 0.229 179 H C 0.092 175.538 175.328 0.197 0.000 1.632 179 H CA -0.336 55.849 56.048 0.228 0.000 1.522 179 H CB -0.911 29.033 29.762 0.304 0.000 1.822 179 H HN 0.062 nan 8.280 nan 0.000 0.672 180 R N 0.961 121.589 120.500 0.213 0.000 2.421 180 R HA 0.189 4.526 4.340 -0.006 0.000 0.305 180 R C 0.752 177.152 176.300 0.166 0.000 1.039 180 R CA 0.201 56.401 56.100 0.165 0.000 1.003 180 R CB 0.229 30.594 30.300 0.109 0.000 0.959 180 R HN 0.616 nan 8.270 nan 0.000 0.427 181 G N 3.627 112.525 108.800 0.164 0.000 2.379 181 G HA2 -0.350 3.607 3.960 -0.006 0.000 0.297 181 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.297 181 G C 0.114 175.094 174.900 0.134 0.000 1.004 181 G CA 0.656 45.838 45.100 0.136 0.000 0.921 181 G HN 0.788 nan 8.290 nan 0.000 0.511 182 M N 0.470 120.174 119.600 0.173 0.000 2.188 182 M HA 0.472 4.948 4.480 -0.006 0.000 0.354 182 M C 0.797 177.157 176.300 0.099 0.000 1.342 182 M CA -0.586 54.800 55.300 0.143 0.000 1.117 182 M CB 0.231 32.945 32.600 0.191 0.000 1.670 182 M HN 0.148 nan 8.290 nan 0.000 0.466 183 L N 5.970 127.227 121.223 0.057 0.000 2.525 183 L HA -0.069 4.268 4.340 -0.006 0.000 0.278 183 L C 1.316 178.185 176.870 -0.001 0.000 1.218 183 L CA 0.158 55.016 54.840 0.029 0.000 0.878 183 L CB 0.137 42.204 42.059 0.012 0.000 1.127 183 L HN 0.831 nan 8.230 nan 0.000 0.492 184 K N 1.329 121.724 120.400 -0.009 0.000 2.074 184 K HA -0.194 4.122 4.320 -0.006 0.000 0.209 184 K C 1.191 177.715 176.600 -0.125 0.000 1.048 184 K CA 1.756 58.008 56.287 -0.058 0.000 0.926 184 K CB -0.030 32.440 32.500 -0.049 0.000 0.713 184 K HN 0.625 nan 8.250 nan 0.000 0.444 185 D N 0.135 120.480 120.400 -0.091 0.000 2.264 185 D HA -0.086 4.550 4.640 -0.006 0.000 0.208 185 D C 1.395 177.630 176.300 -0.108 0.000 0.966 185 D CA 0.770 54.708 54.000 -0.103 0.000 0.864 185 D CB -0.096 40.672 40.800 -0.053 0.000 0.933 185 D HN 0.171 nan 8.370 nan 0.000 0.499 186 N N 0.344 118.990 118.700 -0.090 0.000 2.336 186 N HA 0.029 4.765 4.740 -0.006 0.000 0.177 186 N C 1.770 177.179 175.510 -0.168 0.000 1.018 186 N CA 0.807 53.798 53.050 -0.097 0.000 0.878 186 N CB -0.113 38.342 38.487 -0.053 0.000 0.997 186 N HN 0.064 nan 8.380 nan 0.000 0.433 187 A N 1.652 124.374 122.820 -0.164 0.000 1.892 187 A HA -0.146 4.170 4.320 -0.006 0.000 0.218 187 A C 2.284 179.704 177.584 -0.272 0.000 1.188 187 A CA 1.425 53.339 52.037 -0.205 0.000 0.631 187 A CB -0.570 18.375 19.000 -0.091 0.000 0.822 187 A HN 0.197 nan 8.150 nan 0.000 0.447 188 M N -1.441 117.940 119.600 -0.365 0.000 2.159 188 M HA -0.123 4.354 4.480 -0.006 0.000 0.263 188 M C 2.216 178.469 176.300 -0.078 0.000 1.063 188 M CA 1.577 56.580 55.300 -0.496 0.000 1.110 188 M CB -0.379 31.759 32.600 -0.769 0.000 1.374 188 M HN 0.495 nan 8.290 nan 0.000 0.411 189 L N 0.407 121.563 121.223 -0.111 0.000 2.141 189 L HA -0.117 4.219 4.340 -0.006 0.000 0.209 189 L C 2.284 179.087 176.870 -0.110 0.000 1.094 189 L CA 1.682 56.487 54.840 -0.057 0.000 0.763 189 L CB -0.393 41.624 42.059 -0.070 0.000 0.908 189 L HN 0.136 nan 8.230 nan 0.000 0.437 190 E N -0.964 119.069 120.200 -0.279 0.000 2.072 190 E HA -0.251 4.096 4.350 -0.006 0.000 0.190 190 E C 2.042 178.405 176.600 -0.394 0.000 0.982 190 E CA 1.449 57.549 56.400 -0.500 0.000 0.803 190 E CB -0.620 28.430 29.700 -1.084 0.000 0.755 190 E HN 0.649 nan 8.360 nan 0.000 0.453 191 Y N 1.485 121.576 120.300 -0.348 0.000 2.081 191 Y HA -0.222 4.324 4.550 -0.006 0.000 0.280 191 Y C 2.248 178.163 175.900 0.025 0.000 1.163 191 Y CA 1.645 59.754 58.100 0.015 0.000 1.135 191 Y CB -0.278 38.358 38.460 0.293 0.000 0.970 191 Y HN -0.052 nan 8.280 nan 0.000 0.498 192 L N 0.013 121.409 121.223 0.289 0.000 2.201 192 L HA -0.203 4.133 4.340 -0.006 0.000 0.212 192 L C 2.336 179.166 176.870 -0.067 0.000 1.105 192 L CA 1.314 56.254 54.840 0.167 0.000 0.775 192 L CB -0.430 41.759 42.059 0.216 0.000 0.913 192 L HN 0.182 nan 8.230 nan 0.000 0.440 193 K N 0.018 120.360 120.400 -0.096 0.000 2.148 193 K HA -0.104 4.212 4.320 -0.006 0.000 0.204 193 K C 2.009 178.506 176.600 -0.172 0.000 1.050 193 K CA 1.163 57.368 56.287 -0.136 0.000 0.942 193 K CB -0.010 32.417 32.500 -0.121 0.000 0.724 193 K HN 0.230 nan 8.250 nan 0.000 0.446 194 I N 0.530 120.992 120.570 -0.180 0.000 2.400 194 I HA -0.150 4.016 4.170 -0.006 0.000 0.248 194 I C 2.325 178.285 176.117 -0.262 0.000 1.109 194 I CA 0.657 61.840 61.300 -0.196 0.000 1.425 194 I CB -0.154 37.747 38.000 -0.165 0.000 1.094 194 I HN 0.054 nan 8.210 nan 0.000 0.425 195 A N 0.013 122.646 122.820 -0.312 0.000 1.940 195 A HA -0.324 3.992 4.320 -0.006 0.000 0.219 195 A C 2.289 179.577 177.584 -0.494 0.000 1.176 195 A CA 2.070 53.940 52.037 -0.280 0.000 0.631 195 A CB -0.812 18.131 19.000 -0.095 0.000 0.814 195 A HN 0.520 nan 8.150 nan 0.000 0.446 196 Q N -0.504 118.821 119.800 -0.793 0.000 2.197 196 Q HA -0.226 4.110 4.340 -0.006 0.000 0.207 196 Q C 0.753 176.431 176.000 -0.536 0.000 0.984 196 Q CA 1.843 56.951 55.803 -1.158 0.000 0.869 196 Q CB -0.124 28.216 28.738 -0.663 0.000 0.906 196 Q HN 0.622 nan 8.270 nan 0.000 0.426 197 D N -0.117 120.099 120.400 -0.307 0.000 2.355 197 D HA 0.041 4.677 4.640 -0.006 0.000 0.218 197 D C 0.066 176.311 176.300 -0.092 0.000 1.004 197 D CA 0.218 54.124 54.000 -0.158 0.000 0.880 197 D CB 0.113 40.843 40.800 -0.116 0.000 0.911 197 D HN 0.297 nan 8.370 nan 0.000 0.528 198 L N 1.295 122.462 121.223 -0.093 0.000 2.456 198 L HA 0.017 4.354 4.340 -0.006 0.000 0.272 198 L C 1.706 178.609 176.870 0.054 0.000 1.189 198 L CA -0.093 54.743 54.840 -0.008 0.000 0.846 198 L CB 0.717 42.773 42.059 -0.005 0.000 1.111 198 L HN -0.139 nan 8.230 nan 0.000 0.475 199 E N 2.121 122.370 120.200 0.081 0.000 2.160 199 E HA -0.211 4.136 4.350 -0.006 0.000 0.195 199 E C 1.296 177.956 176.600 0.100 0.000 0.991 199 E CA 1.361 57.815 56.400 0.089 0.000 0.810 199 E CB -0.034 29.721 29.700 0.092 0.000 0.742 199 E HN 0.629 nan 8.360 nan 0.000 0.466 200 M N 0.027 119.689 119.600 0.104 0.000 2.453 200 M HA 0.093 4.570 4.480 -0.006 0.000 0.239 200 M C -0.071 176.255 176.300 0.043 0.000 1.151 200 M CA -0.268 55.088 55.300 0.093 0.000 0.989 200 M CB 0.353 32.995 32.600 0.071 0.000 1.548 200 M HN 0.048 nan 8.290 nan 0.000 0.479 201 Y N 1.012 121.259 120.300 -0.088 0.000 2.442 201 Y HA 0.357 4.903 4.550 -0.007 0.000 0.330 201 Y C 1.225 176.957 175.900 -0.281 0.000 1.129 201 Y CA 0.931 58.926 58.100 -0.174 0.000 1.365 201 Y CB 0.630 39.007 38.460 -0.137 0.000 1.233 201 Y HN 0.477 nan 8.280 nan 0.000 0.529 202 G N 5.765 113.876 108.800 -1.149 0.000 2.179 202 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.257 202 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.257 202 G C -0.402 174.211 174.900 -0.479 0.000 1.010 202 G CA 0.405 44.759 45.100 -1.243 0.000 0.736 202 G HN 0.674 nan 8.290 nan 0.000 0.513 203 I N 0.116 120.460 120.570 -0.378 0.000 2.474 203 I HA 0.351 4.517 4.170 -0.006 0.000 0.294 203 I C -0.453 175.431 176.117 -0.389 0.000 1.005 203 I CA -1.065 60.023 61.300 -0.354 0.000 1.113 203 I CB 1.760 39.456 38.000 -0.506 0.000 1.289 203 I HN -0.085 nan 8.210 nan 0.000 0.436 204 N N 5.281 123.774 118.700 -0.344 0.000 2.425 204 N HA 0.344 5.081 4.740 -0.006 0.000 0.268 204 N C -1.351 173.773 175.510 -0.643 0.000 0.991 204 N CA -0.350 52.470 53.050 -0.384 0.000 0.931 204 N CB 1.330 39.714 38.487 -0.173 0.000 1.130 204 N HN 0.356 nan 8.380 nan 0.000 0.493 205 Y N 1.829 121.758 120.300 -0.618 0.000 2.334 205 Y HA 0.491 5.039 4.550 -0.003 0.000 0.328 205 Y C -0.165 175.365 175.900 -0.617 0.000 1.130 205 Y CA -0.455 57.356 58.100 -0.481 0.000 1.163 205 Y CB 1.008 39.149 38.460 -0.533 0.000 1.207 205 Y HN 0.320 nan 8.280 nan 0.000 0.471 206 F N 0.035 120.225 119.950 0.400 0.000 2.591 206 F HA 0.384 4.908 4.527 -0.005 0.000 0.309 206 F C -0.480 175.494 175.800 0.291 0.000 1.098 206 F CA -1.348 56.832 58.000 0.301 0.000 0.937 206 F CB 1.654 40.714 39.000 0.099 0.000 1.250 206 F HN 0.370 nan 8.300 nan 0.000 0.447 207 E N 3.795 124.165 120.200 0.282 0.000 2.313 207 E HA 0.591 4.937 4.350 -0.006 0.000 0.276 207 E C -0.475 176.125 176.600 0.000 0.000 1.031 207 E CA -0.307 56.023 56.400 -0.116 0.000 0.857 207 E CB 1.350 30.887 29.700 -0.273 0.000 1.040 207 E HN 0.565 nan 8.360 nan 0.000 0.408 208 I N -1.716 118.825 120.570 -0.048 0.000 3.467 208 I HA 0.617 4.783 4.170 -0.006 0.000 0.314 208 I C -1.155 175.002 176.117 0.066 0.000 1.177 208 I CA -1.286 60.049 61.300 0.059 0.000 0.943 208 I CB 2.148 40.164 38.000 0.027 0.000 1.338 208 I HN 0.201 nan 8.210 nan 0.000 0.482 209 K N 1.479 121.986 120.400 0.179 0.000 2.523 209 K HA 0.371 4.687 4.320 -0.006 0.000 0.257 209 K C -1.503 175.254 176.600 0.261 0.000 0.932 209 K CA -0.830 55.564 56.287 0.179 0.000 0.812 209 K CB 2.158 34.756 32.500 0.163 0.000 1.326 209 K HN 0.807 nan 8.250 nan 0.000 0.433 210 N N 1.229 120.039 118.700 0.183 0.000 2.405 210 N HA 0.089 4.826 4.740 -0.006 0.000 0.269 210 N C 0.702 176.335 175.510 0.205 0.000 1.249 210 N CA -0.541 52.578 53.050 0.116 0.000 0.974 210 N CB 0.434 38.934 38.487 0.022 0.000 1.204 210 N HN 0.574 nan 8.380 nan 0.000 0.565 211 K N -0.173 120.326 120.400 0.166 0.000 2.074 211 K HA -0.227 4.089 4.320 -0.006 0.000 0.209 211 K C 1.306 177.960 176.600 0.090 0.000 1.048 211 K CA 1.434 57.845 56.287 0.206 0.000 0.926 211 K CB -0.248 32.319 32.500 0.112 0.000 0.713 211 K HN 0.499 nan 8.250 nan 0.000 0.444 212 K N 0.567 121.003 120.400 0.061 0.000 2.574 212 K HA -0.054 4.262 4.320 -0.006 0.000 0.193 212 K C 0.651 177.276 176.600 0.041 0.000 1.035 212 K CA 0.649 56.960 56.287 0.041 0.000 0.982 212 K CB -0.414 32.109 32.500 0.040 0.000 0.795 212 K HN 0.595 nan 8.250 nan 0.000 0.491 213 G N 1.309 110.147 108.800 0.062 0.000 2.166 213 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.260 213 G HA3 -0.323 3.634 3.960 -0.006 0.000 0.260 213 G C 0.177 175.106 174.900 0.047 0.000 0.986 213 G CA 0.855 45.987 45.100 0.053 0.000 0.683 213 G HN 0.494 nan 8.290 nan 0.000 0.527 214 T N -0.941 113.645 114.554 0.053 0.000 2.897 214 T HA 0.495 4.842 4.350 -0.006 0.000 0.294 214 T C -0.065 174.654 174.700 0.032 0.000 1.004 214 T CA -0.501 61.621 62.100 0.038 0.000 1.106 214 T CB 1.917 70.811 68.868 0.043 0.000 0.949 214 T HN 0.145 nan 8.240 nan 0.000 0.520 215 D N 2.385 122.780 120.400 -0.009 0.000 2.425 215 D HA 0.345 4.981 4.640 -0.006 0.000 0.247 215 D C 0.059 176.311 176.300 -0.078 0.000 1.147 215 D CA 0.322 54.280 54.000 -0.069 0.000 0.879 215 D CB 0.694 41.419 40.800 -0.126 0.000 1.179 215 D HN 0.488 nan 8.370 nan 0.000 0.456 216 L N 1.049 122.207 121.223 -0.108 0.000 2.491 216 L HA 0.497 4.834 4.340 -0.006 0.000 0.254 216 L C -1.041 175.768 176.870 -0.102 0.000 1.048 216 L CA -1.128 53.688 54.840 -0.040 0.000 0.855 216 L CB 1.758 43.883 42.059 0.110 0.000 1.466 216 L HN 0.318 nan 8.230 nan 0.000 0.409 217 W N 1.474 122.865 121.300 0.151 0.000 2.551 217 W HA 0.671 5.325 4.660 -0.009 0.000 0.330 217 W C -0.666 175.982 176.519 0.215 0.000 1.063 217 W CA -0.421 57.030 57.345 0.177 0.000 1.222 217 W CB 1.771 31.335 29.460 0.172 0.000 1.349 217 W HN 0.138 nan 8.180 nan 0.000 0.536 218 L N 3.173 124.635 121.223 0.399 0.000 2.322 218 L HA 0.903 5.239 4.340 -0.006 0.000 0.281 218 L C -0.046 176.963 176.870 0.232 0.000 1.014 218 L CA -0.241 54.686 54.840 0.145 0.000 0.815 218 L CB 1.288 43.231 42.059 -0.192 0.000 1.247 218 L HN 0.454 nan 8.230 nan 0.000 0.421 219 G N 4.348 113.228 108.800 0.134 0.000 2.530 219 G HA2 0.604 4.561 3.960 -0.006 0.000 0.316 219 G HA3 0.604 4.561 3.960 -0.006 0.000 0.316 219 G C -1.694 173.177 174.900 -0.048 0.000 1.298 219 G CA -0.457 44.596 45.100 -0.078 0.000 0.948 219 G HN 0.500 nan 8.290 nan 0.000 0.486 220 V N 2.881 122.790 119.914 -0.008 0.000 2.409 220 V HA 0.581 4.697 4.120 -0.006 0.000 0.291 220 V C -0.462 175.684 176.094 0.088 0.000 1.020 220 V CA -0.542 61.819 62.300 0.101 0.000 0.848 220 V CB 1.140 33.130 31.823 0.278 0.000 0.990 220 V HN 1.037 nan 8.190 nan 0.000 0.430 221 D N 3.646 124.111 120.400 0.108 0.000 2.798 221 D HA 0.660 5.297 4.640 -0.006 0.000 0.308 221 D C 0.935 177.453 176.300 0.363 0.000 1.187 221 D CA -0.028 54.069 54.000 0.160 0.000 1.033 221 D CB 1.551 42.364 40.800 0.021 0.000 1.445 221 D HN 0.414 nan 8.370 nan 0.000 0.550 222 A N -0.524 122.516 122.820 0.367 0.000 1.933 222 A HA -0.016 4.301 4.320 -0.006 0.000 0.218 222 A C 2.032 179.928 177.584 0.521 0.000 1.175 222 A CA 1.023 53.355 52.037 0.492 0.000 0.628 222 A CB -0.964 18.283 19.000 0.412 0.000 0.814 222 A HN 0.539 nan 8.150 nan 0.000 0.444 223 L N -2.072 119.267 121.223 0.193 0.000 2.313 223 L HA 0.229 4.566 4.340 -0.006 0.000 0.214 223 L C 1.403 177.870 176.870 -0.673 0.000 1.119 223 L CA 0.638 55.444 54.840 -0.056 0.000 0.809 223 L CB -0.416 41.613 42.059 -0.049 0.000 0.933 223 L HN 0.640 nan 8.230 nan 0.000 0.449 224 G N -0.810 107.389 108.800 -1.001 0.000 2.403 224 G HA2 0.138 4.094 3.960 -0.006 0.000 0.223 224 G HA3 0.138 4.094 3.960 -0.006 0.000 0.223 224 G C -1.523 172.728 174.900 -1.082 0.000 1.287 224 G CA -0.832 43.106 45.100 -1.937 0.000 0.982 224 G HN -0.104 nan 8.290 nan 0.000 0.471 225 L N 0.587 121.322 121.223 -0.812 0.000 2.303 225 L HA 0.710 5.046 4.340 -0.006 0.000 0.266 225 L C -0.537 176.163 176.870 -0.284 0.000 1.011 225 L CA -1.155 53.453 54.840 -0.388 0.000 0.818 225 L CB 2.164 44.074 42.059 -0.250 0.000 1.326 225 L HN 0.542 nan 8.230 nan 0.000 0.435 226 N N 1.080 119.642 118.700 -0.230 0.000 2.331 226 N HA 0.508 5.244 4.740 -0.006 0.000 0.280 226 N C -1.583 173.707 175.510 -0.367 0.000 1.155 226 N CA -0.508 52.313 53.050 -0.381 0.000 0.822 226 N CB 2.899 41.104 38.487 -0.470 0.000 1.619 226 N HN 0.246 nan 8.380 nan 0.000 0.476 227 I N 2.112 122.375 120.570 -0.511 0.000 2.404 227 I HA 0.431 4.597 4.170 -0.006 0.000 0.293 227 I C -0.700 175.216 176.117 -0.334 0.000 0.992 227 I CA -0.391 60.730 61.300 -0.298 0.000 1.149 227 I CB 0.472 38.291 38.000 -0.301 0.000 1.315 227 I HN 0.422 nan 8.210 nan 0.000 0.446 228 Y N 2.775 123.132 120.300 0.096 0.000 2.570 228 Y HA 0.411 4.958 4.550 -0.006 0.000 0.345 228 Y C 0.482 176.491 175.900 0.183 0.000 1.014 228 Y CA -1.022 57.167 58.100 0.149 0.000 1.063 228 Y CB 1.257 39.859 38.460 0.236 0.000 1.272 228 Y HN 0.426 nan 8.280 nan 0.000 0.477 229 E N 0.931 121.325 120.200 0.323 0.000 2.313 229 E HA 0.079 4.425 4.350 -0.006 0.000 0.276 229 E C 0.354 177.131 176.600 0.295 0.000 1.031 229 E CA -0.420 56.110 56.400 0.217 0.000 0.857 229 E CB 1.372 31.156 29.700 0.139 0.000 1.040 229 E HN 0.478 nan 8.360 nan 0.000 0.408 230 K N 1.947 122.434 120.400 0.146 0.000 2.189 230 K HA -0.218 4.099 4.320 -0.006 0.000 0.207 230 K C 1.053 177.847 176.600 0.324 0.000 1.046 230 K CA 1.995 58.332 56.287 0.083 0.000 0.928 230 K CB -0.104 32.331 32.500 -0.109 0.000 0.720 230 K HN 0.506 nan 8.250 nan 0.000 0.458 231 D N -1.512 119.001 120.400 0.188 0.000 2.328 231 D HA 0.014 4.650 4.640 -0.006 0.000 0.221 231 D C -0.649 175.694 176.300 0.071 0.000 1.072 231 D CA -0.027 54.047 54.000 0.123 0.000 0.850 231 D CB 0.072 40.909 40.800 0.062 0.000 0.922 231 D HN 0.082 nan 8.370 nan 0.000 0.516 232 D N -0.026 120.436 120.400 0.103 0.000 2.365 232 D HA 0.169 4.805 4.640 -0.006 0.000 0.235 232 D C 0.089 176.382 176.300 -0.011 0.000 1.368 232 D CA -0.460 53.549 54.000 0.015 0.000 1.001 232 D CB 1.140 41.968 40.800 0.047 0.000 1.364 232 D HN -0.199 nan 8.370 nan 0.000 0.577 233 K N 2.242 122.472 120.400 -0.283 0.000 2.426 233 K HA 0.090 4.406 4.320 -0.006 0.000 0.193 233 K C 1.226 177.626 176.600 -0.333 0.000 1.028 233 K CA 0.014 55.932 56.287 -0.615 0.000 1.047 233 K CB 0.614 32.455 32.500 -1.100 0.000 0.821 233 K HN 0.295 nan 8.250 nan 0.000 0.513 234 L N 0.387 121.534 121.223 -0.127 0.000 2.095 234 L HA -0.006 4.330 4.340 -0.006 0.000 0.204 234 L C 0.839 177.794 176.870 0.142 0.000 1.080 234 L CA 1.547 56.375 54.840 -0.019 0.000 0.759 234 L CB -0.058 41.935 42.059 -0.111 0.000 0.914 234 L HN -0.134 nan 8.230 nan 0.000 0.439 235 T N 1.362 116.020 114.554 0.172 0.000 2.772 235 T HA 0.371 4.717 4.350 -0.006 0.000 0.288 235 T C -2.467 172.308 174.700 0.124 0.000 0.994 235 T CA -1.286 60.895 62.100 0.136 0.000 0.951 235 T CB 1.662 70.553 68.868 0.040 0.000 0.933 235 T HN -0.174 nan 8.240 nan 0.000 0.447 236 P HA 0.150 nan 4.420 nan 0.000 0.268 236 P C 0.712 177.803 177.300 -0.350 0.000 1.204 236 P CA -0.280 62.447 63.100 -0.622 0.000 0.768 236 P CB 0.847 32.171 31.700 -0.627 0.000 0.842 237 K N 3.400 123.597 120.400 -0.339 0.000 2.116 237 K HA 0.049 4.366 4.320 -0.006 0.000 0.203 237 K C 0.237 176.678 176.600 -0.264 0.000 1.052 237 K CA 1.037 57.209 56.287 -0.193 0.000 0.952 237 K CB 0.132 32.577 32.500 -0.091 0.000 0.729 237 K HN 0.435 nan 8.250 nan 0.000 0.446 238 I N 0.138 120.463 120.570 -0.409 0.000 2.619 238 I HA 0.330 4.497 4.170 -0.006 0.000 0.292 238 I C -0.548 175.095 176.117 -0.790 0.000 1.100 238 I CA -1.292 59.666 61.300 -0.570 0.000 1.043 238 I CB 2.290 39.932 38.000 -0.596 0.000 1.239 238 I HN -0.022 nan 8.210 nan 0.000 0.420 239 G N 4.604 112.888 108.800 -0.860 0.000 2.544 239 G HA2 0.719 4.676 3.960 -0.006 0.000 0.313 239 G HA3 0.719 4.676 3.960 -0.006 0.000 0.313 239 G C -1.303 173.046 174.900 -0.918 0.000 1.316 239 G CA -0.294 44.345 45.100 -0.769 0.000 0.944 239 G HN 0.410 nan 8.290 nan 0.000 0.489 240 F N 2.945 122.688 119.950 -0.345 0.000 2.363 240 F HA 0.324 4.848 4.527 -0.006 0.000 0.366 240 F C -2.095 173.445 175.800 -0.434 0.000 1.083 240 F CA -2.044 55.763 58.000 -0.321 0.000 1.176 240 F CB 1.964 40.786 39.000 -0.296 0.000 1.432 240 F HN 0.201 nan 8.300 nan 0.000 0.482 241 P HA -0.061 nan 4.420 nan 0.000 0.269 241 P C 0.622 177.669 177.300 -0.421 0.000 1.217 241 P CA 0.122 62.988 63.100 -0.391 0.000 0.783 241 P CB 0.742 32.312 31.700 -0.216 0.000 0.898 242 W N 0.928 121.944 121.300 -0.473 0.000 2.335 242 W HA -0.248 4.409 4.660 -0.005 0.000 0.311 242 W C 2.689 179.056 176.519 -0.253 0.000 1.213 242 W CA 1.536 58.527 57.345 -0.590 0.000 1.274 242 W CB -1.062 27.791 29.460 -1.011 0.000 1.148 242 W HN 0.389 nan 8.180 nan 0.000 0.498 243 S N 0.361 116.103 115.700 0.070 0.000 2.380 243 S HA -0.298 4.168 4.470 -0.006 0.000 0.229 243 S C 1.348 176.044 174.600 0.161 0.000 1.043 243 S CA 1.787 60.142 58.200 0.258 0.000 1.038 243 S CB -0.741 62.618 63.200 0.265 0.000 0.872 243 S HN 0.434 nan 8.310 nan 0.000 0.456 244 E N 0.536 120.782 120.200 0.077 0.000 2.502 244 E HA 0.310 4.656 4.350 -0.006 0.000 0.194 244 E C 0.198 176.854 176.600 0.093 0.000 1.062 244 E CA -0.079 56.367 56.400 0.077 0.000 0.867 244 E CB 0.126 29.855 29.700 0.049 0.000 0.888 244 E HN 0.643 nan 8.360 nan 0.000 0.510 245 I N 0.884 121.516 120.570 0.104 0.000 2.355 245 I HA 0.162 4.328 4.170 -0.006 0.000 0.288 245 I C 1.024 177.276 176.117 0.224 0.000 0.999 245 I CA -0.506 60.865 61.300 0.118 0.000 1.163 245 I CB 0.920 38.954 38.000 0.058 0.000 1.316 245 I HN -0.125 nan 8.210 nan 0.000 0.454 246 R N 6.107 126.712 120.500 0.175 0.000 2.060 246 R HA 0.042 4.379 4.340 -0.006 0.000 0.225 246 R C 0.298 176.727 176.300 0.215 0.000 1.155 246 R CA 0.935 57.144 56.100 0.180 0.000 0.930 246 R CB 0.076 30.440 30.300 0.107 0.000 0.829 246 R HN 0.723 nan 8.270 nan 0.000 0.433 247 N N 0.246 119.041 118.700 0.158 0.000 2.260 247 N HA 0.185 4.922 4.740 -0.006 0.000 0.293 247 N C -1.854 173.737 175.510 0.136 0.000 1.058 247 N CA -0.564 52.575 53.050 0.149 0.000 0.824 247 N CB 1.910 40.450 38.487 0.088 0.000 1.551 247 N HN 0.169 nan 8.380 nan 0.000 0.475 248 I N 2.455 123.127 120.570 0.170 0.000 2.433 248 I HA 0.610 4.776 4.170 -0.006 0.000 0.292 248 I C -1.021 175.184 176.117 0.147 0.000 1.001 248 I CA -0.087 61.310 61.300 0.162 0.000 1.119 248 I CB 1.326 39.464 38.000 0.231 0.000 1.289 248 I HN 0.636 nan 8.210 nan 0.000 0.438 249 S N 6.781 122.559 115.700 0.130 0.000 2.565 249 S HA 0.680 5.146 4.470 -0.006 0.000 0.274 249 S C -0.856 173.823 174.600 0.132 0.000 1.144 249 S CA -0.944 57.343 58.200 0.145 0.000 0.849 249 S CB 0.591 63.855 63.200 0.106 0.000 1.103 249 S HN 0.761 nan 8.310 nan 0.000 0.455 250 F N 0.540 120.330 119.950 -0.268 0.000 2.618 250 F HA 0.679 5.203 4.527 -0.006 0.000 0.332 250 F C 0.688 176.277 175.800 -0.352 0.000 1.061 250 F CA -1.152 56.529 58.000 -0.531 0.000 0.974 250 F CB 1.623 39.792 39.000 -1.385 0.000 1.310 250 F HN 0.746 nan 8.300 nan 0.000 0.491 251 N N -0.877 117.516 118.700 -0.511 0.000 2.804 251 N HA 0.090 4.827 4.740 -0.006 0.000 0.233 251 N C -1.030 174.041 175.510 -0.732 0.000 1.020 251 N CA -0.089 52.645 53.050 -0.527 0.000 1.164 251 N CB 0.744 39.072 38.487 -0.265 0.000 1.571 251 N HN 0.675 nan 8.380 nan 0.000 0.551 252 D N 0.497 120.619 120.400 -0.464 0.000 2.472 252 D HA 0.193 4.829 4.640 -0.006 0.000 0.248 252 D C -0.640 175.581 176.300 -0.132 0.000 1.271 252 D CA -0.101 53.696 54.000 -0.338 0.000 0.888 252 D CB 1.405 42.083 40.800 -0.204 0.000 1.337 252 D HN 0.340 nan 8.370 nan 0.000 0.526 253 K N -0.001 120.344 120.400 -0.093 0.000 3.553 253 K HA -0.229 4.087 4.320 -0.006 0.000 0.303 253 K C 0.591 177.330 176.600 0.231 0.000 1.327 253 K CA 0.981 57.377 56.287 0.181 0.000 0.983 253 K CB -0.708 31.935 32.500 0.238 0.000 1.275 253 K HN 0.192 nan 8.250 nan 0.000 0.453 254 K N 1.556 121.951 120.400 -0.009 0.000 2.291 254 K HA 0.251 4.568 4.320 -0.006 0.000 0.242 254 K C -0.713 175.704 176.600 -0.306 0.000 1.098 254 K CA -0.422 55.793 56.287 -0.120 0.000 1.036 254 K CB 0.147 32.684 32.500 0.062 0.000 1.655 254 K HN -0.108 nan 8.250 nan 0.000 0.432 255 F N 1.515 121.144 119.950 -0.535 0.000 2.410 255 F HA 0.250 4.773 4.527 -0.005 0.000 0.334 255 F C 0.365 175.777 175.800 -0.647 0.000 1.134 255 F CA -0.371 57.251 58.000 -0.630 0.000 1.227 255 F CB 1.078 39.285 39.000 -1.321 0.000 1.194 255 F HN -0.032 nan 8.300 nan 0.000 0.571 256 V N 3.713 123.518 119.914 -0.181 0.000 2.711 256 V HA 0.340 4.456 4.120 -0.006 0.000 0.304 256 V C -0.417 175.652 176.094 -0.043 0.000 1.097 256 V CA -0.867 61.351 62.300 -0.137 0.000 0.906 256 V CB 1.913 33.676 31.823 -0.100 0.000 1.015 256 V HN 0.495 nan 8.190 nan 0.000 0.427 257 I N 3.774 124.318 120.570 -0.043 0.000 2.315 257 I HA 0.583 4.750 4.170 -0.006 0.000 0.291 257 I C 0.470 176.551 176.117 -0.061 0.000 1.006 257 I CA -0.310 60.948 61.300 -0.070 0.000 1.265 257 I CB 1.392 39.227 38.000 -0.274 0.000 1.387 257 I HN 0.765 nan 8.210 nan 0.000 0.475 258 K N 8.042 128.438 120.400 -0.007 0.000 2.265 258 K HA 0.676 4.993 4.320 -0.006 0.000 0.267 258 K C -3.023 173.600 176.600 0.037 0.000 0.994 258 K CA -1.679 54.618 56.287 0.017 0.000 0.860 258 K CB 0.927 33.449 32.500 0.035 0.000 1.099 258 K HN 0.268 nan 8.250 nan 0.000 0.448 259 P HA 0.425 nan 4.420 nan 0.000 0.302 259 P C 0.444 177.787 177.300 0.071 0.000 1.307 259 P CA -0.731 62.407 63.100 0.064 0.000 0.754 259 P CB 0.553 32.294 31.700 0.069 0.000 1.298 260 I N -1.390 119.226 120.570 0.076 0.000 3.325 260 I HA 0.142 4.308 4.170 -0.006 0.000 0.237 260 I C 0.815 176.966 176.117 0.057 0.000 1.068 260 I CA 0.771 62.114 61.300 0.072 0.000 1.511 260 I CB -1.341 36.708 38.000 0.082 0.000 1.409 260 I HN 0.323 nan 8.210 nan 0.000 0.464 261 D N 1.760 122.193 120.400 0.056 0.000 2.372 261 D HA 0.098 4.735 4.640 -0.006 0.000 0.243 261 D C -0.081 176.247 176.300 0.046 0.000 1.121 261 D CA 0.028 54.055 54.000 0.046 0.000 0.898 261 D CB 0.921 41.747 40.800 0.043 0.000 1.202 261 D HN -0.135 nan 8.370 nan 0.000 0.428 262 K N 2.282 122.706 120.400 0.039 0.000 2.159 262 K HA 0.410 4.726 4.320 -0.006 0.000 0.266 262 K C -0.037 176.586 176.600 0.038 0.000 0.975 262 K CA -0.411 55.900 56.287 0.038 0.000 0.865 262 K CB 1.139 33.658 32.500 0.032 0.000 1.087 262 K HN 0.371 nan 8.250 nan 0.000 0.446 263 K N 1.987 122.413 120.400 0.043 0.000 1.520 263 K HA 0.029 4.346 4.320 -0.006 0.000 0.095 263 K C -0.829 175.805 176.600 0.056 0.000 2.416 263 K CA 0.576 56.889 56.287 0.044 0.000 1.084 263 K CB -0.678 31.847 32.500 0.041 0.000 2.691 263 K HN 0.582 nan 8.250 nan 0.000 0.366 264 A N 3.881 126.743 122.820 0.070 0.000 2.540 264 A HA 0.260 4.576 4.320 -0.006 0.000 0.264 264 A C -1.796 175.836 177.584 0.079 0.000 1.080 264 A CA -0.358 51.737 52.037 0.096 0.000 0.776 264 A CB 0.067 19.137 19.000 0.117 0.000 1.011 264 A HN 0.227 nan 8.150 nan 0.000 0.514 265 P HA -0.080 nan 4.420 nan 0.000 0.219 265 P C -0.471 176.862 177.300 0.054 0.000 1.146 265 P CA 1.375 64.512 63.100 0.062 0.000 0.808 265 P CB -0.101 31.640 31.700 0.069 0.000 0.779 266 D N -3.947 116.501 120.400 0.080 0.000 9.738 266 D HA -0.131 4.505 4.640 -0.006 0.000 0.279 266 D C -0.737 175.601 176.300 0.063 0.000 2.740 266 D CA -0.120 53.914 54.000 0.056 0.000 2.592 266 D CB -1.164 39.644 40.800 0.014 0.000 1.035 266 D HN -0.035 nan 8.370 nan 0.000 0.752 267 F N 1.601 121.481 119.950 -0.118 0.000 2.443 267 F HA 0.434 4.957 4.527 -0.007 0.000 0.353 267 F C 0.409 176.150 175.800 -0.098 0.000 1.101 267 F CA 0.085 58.031 58.000 -0.089 0.000 1.226 267 F CB 0.924 39.786 39.000 -0.229 0.000 1.140 267 F HN 0.111 nan 8.300 nan 0.000 0.557 268 V N 7.804 127.351 119.914 -0.611 0.000 2.532 268 V HA 0.306 4.422 4.120 -0.006 0.000 0.294 268 V C -0.678 175.021 176.094 -0.658 0.000 1.036 268 V CA -0.701 61.282 62.300 -0.528 0.000 0.876 268 V CB 0.813 32.422 31.823 -0.357 0.000 1.012 268 V HN 0.593 nan 8.190 nan 0.000 0.432 269 F N 2.892 122.530 119.950 -0.520 0.000 2.613 269 F HA 0.950 5.474 4.527 -0.005 0.000 0.342 269 F C -1.315 174.127 175.800 -0.596 0.000 1.066 269 F CA -1.603 56.131 58.000 -0.444 0.000 1.002 269 F CB 1.361 40.326 39.000 -0.058 0.000 1.319 269 F HN 0.295 nan 8.300 nan 0.000 0.495 270 Y N 0.431 120.973 120.300 0.403 0.000 2.457 270 Y HA 0.730 5.276 4.550 -0.007 0.000 0.343 270 Y C -0.324 175.790 175.900 0.357 0.000 0.994 270 Y CA -1.297 57.005 58.100 0.337 0.000 1.031 270 Y CB 2.021 40.581 38.460 0.167 0.000 1.246 270 Y HN 0.992 nan 8.280 nan 0.000 0.449 271 A N 4.288 127.431 122.820 0.539 0.000 2.386 271 A HA 0.819 5.135 4.320 -0.006 0.000 0.311 271 A C -2.521 175.245 177.584 0.304 0.000 1.068 271 A CA -1.943 50.322 52.037 0.379 0.000 0.743 271 A CB 1.503 20.726 19.000 0.372 0.000 1.258 271 A HN 0.510 nan 8.150 nan 0.000 0.429 272 P HA -0.027 nan 4.420 nan 0.000 0.207 272 P C -0.210 177.169 177.300 0.132 0.000 1.072 272 P CA 0.263 63.447 63.100 0.140 0.000 0.798 272 P CB -0.034 31.725 31.700 0.099 0.000 0.570 273 R N -0.114 120.444 120.500 0.097 0.000 2.538 273 R HA -0.066 4.271 4.340 -0.006 0.000 0.273 273 R C 1.176 177.541 176.300 0.108 0.000 0.967 273 R CA -0.095 56.046 56.100 0.069 0.000 1.101 273 R CB -0.354 29.963 30.300 0.027 0.000 0.908 273 R HN 0.200 nan 8.270 nan 0.000 0.411 274 L N 3.795 125.072 121.223 0.090 0.000 2.395 274 L HA -0.036 4.300 4.340 -0.006 0.000 0.218 274 L C 2.459 179.403 176.870 0.123 0.000 1.130 274 L CA 1.354 56.274 54.840 0.133 0.000 0.826 274 L CB -0.409 41.709 42.059 0.099 0.000 0.941 274 L HN 0.562 nan 8.230 nan 0.000 0.451 275 R N -0.035 120.505 120.500 0.066 0.000 2.083 275 R HA -0.184 4.153 4.340 -0.006 0.000 0.237 275 R C 2.123 178.476 176.300 0.088 0.000 1.137 275 R CA 2.210 58.341 56.100 0.052 0.000 0.951 275 R CB -0.426 29.859 30.300 -0.025 0.000 0.851 275 R HN 0.428 nan 8.270 nan 0.000 0.434 276 I N 1.738 122.368 120.570 0.100 0.000 2.090 276 I HA -0.321 3.846 4.170 -0.006 0.000 0.236 276 I C 1.612 177.750 176.117 0.035 0.000 1.064 276 I CA 1.496 62.860 61.300 0.106 0.000 1.324 276 I CB -0.685 37.403 38.000 0.145 0.000 1.044 276 I HN 0.282 nan 8.210 nan 0.000 0.399 277 N N 1.460 120.242 118.700 0.137 0.000 2.417 277 N HA -0.197 4.540 4.740 -0.006 0.000 0.187 277 N C 1.510 177.019 175.510 -0.002 0.000 1.027 277 N CA 1.189 54.385 53.050 0.242 0.000 0.891 277 N CB -0.359 38.435 38.487 0.511 0.000 0.956 277 N HN 0.547 nan 8.380 nan 0.000 0.442 278 K N 0.732 121.167 120.400 0.058 0.000 2.098 278 K HA 0.023 4.339 4.320 -0.006 0.000 0.203 278 K C 2.173 178.789 176.600 0.027 0.000 1.051 278 K CA 0.308 56.627 56.287 0.052 0.000 0.957 278 K CB 0.039 32.611 32.500 0.119 0.000 0.738 278 K HN 0.079 nan 8.250 nan 0.000 0.447 279 R N 1.492 122.022 120.500 0.050 0.000 2.075 279 R HA -0.034 4.303 4.340 -0.006 0.000 0.232 279 R C 2.244 178.544 176.300 0.001 0.000 1.126 279 R CA 0.932 57.088 56.100 0.094 0.000 0.963 279 R CB -0.232 30.196 30.300 0.214 0.000 0.858 279 R HN 0.076 nan 8.270 nan 0.000 0.435 280 I N 0.843 121.281 120.570 -0.219 0.000 2.145 280 I HA -0.354 3.812 4.170 -0.006 0.000 0.244 280 I C 2.258 178.319 176.117 -0.094 0.000 1.075 280 I CA 1.144 62.215 61.300 -0.382 0.000 1.332 280 I CB -0.342 37.279 38.000 -0.631 0.000 1.033 280 I HN 0.266 nan 8.210 nan 0.000 0.410 281 L N 0.892 122.068 121.223 -0.078 0.000 2.046 281 L HA -0.242 4.094 4.340 -0.006 0.000 0.208 281 L C 2.708 179.599 176.870 0.035 0.000 1.077 281 L CA 1.940 56.762 54.840 -0.031 0.000 0.747 281 L CB -0.805 41.161 42.059 -0.156 0.000 0.896 281 L HN 0.414 nan 8.230 nan 0.000 0.432 282 Q N -1.402 118.425 119.800 0.045 0.000 2.172 282 Q HA -0.168 4.168 4.340 -0.006 0.000 0.200 282 Q C 2.113 178.197 176.000 0.140 0.000 0.964 282 Q CA 1.598 57.446 55.803 0.075 0.000 0.855 282 Q CB -0.602 28.177 28.738 0.068 0.000 0.918 282 Q HN 0.522 nan 8.270 nan 0.000 0.444 283 L N 0.460 121.776 121.223 0.155 0.000 2.056 283 L HA -0.170 4.166 4.340 -0.006 0.000 0.207 283 L C 2.693 179.746 176.870 0.305 0.000 1.078 283 L CA 0.896 55.894 54.840 0.264 0.000 0.749 283 L CB -0.569 41.636 42.059 0.242 0.000 0.901 283 L HN 0.420 nan 8.230 nan 0.000 0.433 284 C N -0.321 119.121 119.300 0.235 0.000 2.436 284 C HA -0.191 4.266 4.460 -0.006 0.000 0.277 284 C C 2.928 177.896 174.990 -0.036 0.000 1.241 284 C CA 0.823 59.995 59.018 0.257 0.000 1.721 284 C CB -0.650 27.272 27.740 0.303 0.000 2.043 284 C HN 0.474 nan 8.230 nan 0.000 0.472 285 M N 0.890 120.494 119.600 0.007 0.000 2.073 285 M HA -0.117 4.360 4.480 -0.006 0.000 0.258 285 M C 2.436 178.624 176.300 -0.186 0.000 1.070 285 M CA 2.378 57.634 55.300 -0.073 0.000 1.103 285 M CB -1.133 31.450 32.600 -0.028 0.000 1.321 285 M HN 0.615 nan 8.290 nan 0.000 0.405 286 G N 0.247 108.955 108.800 -0.154 0.000 2.418 286 G HA2 -0.205 3.752 3.960 -0.006 0.000 0.217 286 G HA3 -0.205 3.752 3.960 -0.006 0.000 0.217 286 G C 1.386 175.919 174.900 -0.612 0.000 1.158 286 G CA 0.831 45.633 45.100 -0.497 0.000 0.771 286 G HN 0.383 nan 8.290 nan 0.000 0.545 287 N N 0.056 118.590 118.700 -0.277 0.000 2.084 287 N HA -0.115 4.622 4.740 -0.006 0.000 0.190 287 N C 1.861 176.962 175.510 -0.682 0.000 1.030 287 N CA 1.169 54.096 53.050 -0.206 0.000 0.849 287 N CB -0.574 38.075 38.487 0.270 0.000 1.012 287 N HN 0.587 nan 8.380 nan 0.000 0.423 288 H N 0.493 118.786 119.070 -1.295 0.000 2.387 288 H HA -0.067 4.486 4.556 -0.006 0.000 0.299 288 H C 1.962 176.953 175.328 -0.563 0.000 1.099 288 H CA 1.178 56.401 56.048 -1.375 0.000 1.315 288 H CB 0.335 29.461 29.762 -1.059 0.000 1.380 288 H HN 0.299 nan 8.280 nan 0.000 0.513 289 E N 0.206 120.204 120.200 -0.336 0.000 2.170 289 E HA -0.083 4.263 4.350 -0.006 0.000 0.191 289 E C 2.095 178.552 176.600 -0.239 0.000 0.981 289 E CA 0.213 56.448 56.400 -0.275 0.000 0.830 289 E CB 0.241 29.772 29.700 -0.282 0.000 0.775 289 E HN 0.518 nan 8.360 nan 0.000 0.470 290 L N 0.235 121.300 121.223 -0.262 0.000 2.217 290 L HA -0.121 4.215 4.340 -0.006 0.000 0.211 290 L C 2.345 179.167 176.870 -0.080 0.000 1.107 290 L CA 0.549 55.265 54.840 -0.207 0.000 0.783 290 L CB -0.410 41.533 42.059 -0.192 0.000 0.919 290 L HN 0.225 nan 8.230 nan 0.000 0.442 291 Y N 0.718 120.926 120.300 -0.153 0.000 2.089 291 Y HA -0.303 4.244 4.550 -0.006 0.000 0.282 291 Y C 2.663 178.546 175.900 -0.027 0.000 1.139 291 Y CA 1.674 59.758 58.100 -0.027 0.000 1.123 291 Y CB -0.089 38.371 38.460 -0.000 0.000 0.980 291 Y HN 0.029 nan 8.280 nan 0.000 0.493 292 M N 0.352 119.930 119.600 -0.035 0.000 2.149 292 M HA -0.223 4.253 4.480 -0.006 0.000 0.261 292 M C 2.102 178.294 176.300 -0.181 0.000 1.064 292 M CA 1.588 56.817 55.300 -0.118 0.000 1.102 292 M CB -1.270 31.287 32.600 -0.071 0.000 1.369 292 M HN 0.303 nan 8.290 nan 0.000 0.408 293 R N -0.113 120.272 120.500 -0.192 0.000 2.070 293 R HA -0.099 4.238 4.340 -0.006 0.000 0.233 293 R C 2.157 178.336 176.300 -0.201 0.000 1.137 293 R CA 1.335 57.310 56.100 -0.209 0.000 0.945 293 R CB -0.456 29.683 30.300 -0.269 0.000 0.845 293 R HN 0.418 nan 8.270 nan 0.000 0.430 294 R N 0.541 120.919 120.500 -0.203 0.000 2.316 294 R HA -0.123 4.213 4.340 -0.006 0.000 0.232 294 R C 1.150 177.347 176.300 -0.172 0.000 1.137 294 R CA 1.076 57.075 56.100 -0.169 0.000 1.012 294 R CB -0.147 30.069 30.300 -0.140 0.000 0.859 294 R HN 0.219 nan 8.270 nan 0.000 0.474 295 R N 0.295 120.672 120.500 -0.205 0.000 2.613 295 R HA 0.146 4.483 4.340 -0.006 0.000 0.361 295 R C -0.496 175.732 176.300 -0.121 0.000 1.072 295 R CA -0.352 55.644 56.100 -0.173 0.000 1.089 295 R CB 0.642 30.798 30.300 -0.240 0.000 1.343 295 R HN -0.124 nan 8.270 nan 0.000 0.571 296 K N 2.811 123.143 120.400 -0.113 0.000 2.368 296 K HA 0.173 4.490 4.320 -0.006 0.000 0.282 296 K C -1.320 175.240 176.600 -0.067 0.000 1.035 296 K CA -0.989 55.246 56.287 -0.088 0.000 0.973 296 K CB 0.500 32.943 32.500 -0.095 0.000 0.957 296 K HN 0.154 nan 8.250 nan 0.000 0.474 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.073 63.100 -0.046 0.000 0.800 297 P CB 0.000 31.680 31.700 -0.034 0.000 0.726