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 2uvd_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVALVT GASRGIGRAI AIDLAKQGAN VVVNYAGNEQ KANEVVDEIK DATA SEQUENCE KLGSDAIAVR ADVANAEDVT NMVKQTVDVF GQVDILVNNA GVTKDNLLMR DATA SEQUENCE MKEEEWDTVI NTNLKGVFLC TKAVSRFMMR QRHGRIVNIA SVVGVTGNPG DATA SEQUENCE QANYVAAKAG VIGLTKTSAK ELASRNITVN AIAPGFIATD MTDVLDENIK DATA SEQUENCE AEMLKLIPAA QFGEAQDIAN AVTFFASDQS KYITGQTLNV DGGMVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 2.134 123.335 121.223 -0.036 0.000 5.142 2 L HA -0.217 4.123 4.340 -0.000 0.000 0.592 2 L C 0.316 177.151 176.870 -0.059 0.000 0.896 2 L CA 1.371 56.181 54.840 -0.051 0.000 0.858 2 L CB -2.306 39.725 42.059 -0.047 0.000 1.851 2 L HN 0.298 nan 8.230 nan 0.000 0.863 3 K N 0.683 121.053 120.400 -0.050 0.000 2.484 3 K HA 0.221 4.541 4.320 -0.000 0.000 0.280 3 K C 1.486 178.050 176.600 -0.060 0.000 1.013 3 K CA 0.869 57.126 56.287 -0.051 0.000 1.029 3 K CB 0.053 32.531 32.500 -0.037 0.000 0.902 3 K HN 0.392 nan 8.250 nan 0.000 0.481 4 G N 2.689 111.449 108.800 -0.067 0.000 2.189 4 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.267 4 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.267 4 G C 0.122 174.970 174.900 -0.087 0.000 0.975 4 G CA 0.350 45.409 45.100 -0.068 0.000 0.644 4 G HN 0.465 nan 8.290 nan 0.000 0.537 5 K N 0.211 120.551 120.400 -0.101 0.000 2.154 5 K HA 0.597 4.917 4.320 -0.000 0.000 0.264 5 K C 0.354 176.873 176.600 -0.136 0.000 1.008 5 K CA -0.188 56.033 56.287 -0.109 0.000 0.937 5 K CB 2.150 34.590 32.500 -0.101 0.000 1.002 5 K HN 0.795 nan 8.250 nan 0.000 0.469 6 V N -0.687 119.157 119.914 -0.118 0.000 2.495 6 V HA 0.764 4.884 4.120 -0.000 0.000 0.298 6 V C -0.894 175.153 176.094 -0.079 0.000 1.031 6 V CA -0.641 61.571 62.300 -0.146 0.000 0.871 6 V CB 1.435 33.178 31.823 -0.134 0.000 0.988 6 V HN 0.776 nan 8.190 nan 0.000 0.432 7 A N 6.254 129.026 122.820 -0.081 0.000 2.331 7 A HA 0.842 5.162 4.320 -0.000 0.000 0.320 7 A C -1.021 176.566 177.584 0.006 0.000 1.138 7 A CA -0.679 51.340 52.037 -0.030 0.000 0.790 7 A CB 1.474 20.455 19.000 -0.031 0.000 1.206 7 A HN 1.457 nan 8.150 nan 0.000 0.470 8 L N 3.767 125.002 121.223 0.021 0.000 2.280 8 L HA 0.634 4.974 4.340 -0.000 0.000 0.287 8 L C -0.981 175.908 176.870 0.033 0.000 1.023 8 L CA -0.208 54.654 54.840 0.037 0.000 0.819 8 L CB 1.356 43.434 42.059 0.032 0.000 1.212 8 L HN 0.370 nan 8.230 nan 0.000 0.420 9 V N 3.950 123.888 119.914 0.041 0.000 2.334 9 V HA 0.456 4.575 4.120 -0.000 0.000 0.281 9 V C 0.434 176.556 176.094 0.047 0.000 1.016 9 V CA -0.443 61.882 62.300 0.042 0.000 0.832 9 V CB 1.365 33.214 31.823 0.043 0.000 0.999 9 V HN 0.862 nan 8.190 nan 0.000 0.439 10 T N 0.982 115.560 114.554 0.040 0.000 2.897 10 T HA 0.533 4.883 4.350 -0.000 0.000 0.294 10 T C 0.984 175.713 174.700 0.049 0.000 1.004 10 T CA 0.376 62.499 62.100 0.038 0.000 1.106 10 T CB 1.310 70.193 68.868 0.024 0.000 0.949 10 T HN 1.947 nan 8.240 nan 0.000 0.520 11 G N 1.432 110.267 108.800 0.058 0.000 2.338 11 G HA2 0.000 3.960 3.960 -0.000 0.000 0.296 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.296 11 G C 0.608 175.550 174.900 0.070 0.000 1.040 11 G CA -0.037 45.104 45.100 0.068 0.000 1.004 11 G HN 1.575 nan 8.290 nan 0.000 0.509 12 A N -0.259 122.610 122.820 0.082 0.000 2.345 12 A HA 0.563 4.883 4.320 -0.000 0.000 0.225 12 A C 2.196 179.817 177.584 0.060 0.000 1.243 12 A CA 1.400 53.479 52.037 0.069 0.000 0.875 12 A CB -0.104 18.939 19.000 0.072 0.000 0.929 12 A HN 1.583 nan 8.150 nan 0.000 0.502 13 S N 0.163 115.902 115.700 0.066 0.000 2.527 13 S HA 0.173 4.643 4.470 -0.000 0.000 0.222 13 S C 0.766 175.375 174.600 0.015 0.000 0.985 13 S CA 0.229 58.449 58.200 0.032 0.000 0.921 13 S CB -0.193 63.022 63.200 0.026 0.000 0.772 13 S HN 0.801 nan 8.310 nan 0.000 0.529 14 R N -2.020 118.495 120.500 0.025 0.000 2.752 14 R HA 0.593 4.933 4.340 -0.000 0.000 0.277 14 R C 0.630 176.944 176.300 0.022 0.000 1.024 14 R CA -0.584 55.526 56.100 0.016 0.000 0.866 14 R CB -0.285 30.020 30.300 0.009 0.000 1.278 14 R HN 0.404 nan 8.270 nan 0.000 0.473 15 G N 1.077 109.887 108.800 0.017 0.000 2.611 15 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.301 15 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.301 15 G C 0.806 175.723 174.900 0.028 0.000 1.233 15 G CA 0.594 45.706 45.100 0.020 0.000 0.993 15 G HN 0.634 nan 8.290 nan 0.000 0.553 16 I N 1.708 122.300 120.570 0.036 0.000 2.163 16 I HA -0.086 4.084 4.170 -0.000 0.000 0.243 16 I C 3.143 179.286 176.117 0.042 0.000 1.085 16 I CA 2.068 63.394 61.300 0.043 0.000 1.347 16 I CB -0.747 37.285 38.000 0.053 0.000 1.044 16 I HN 0.643 nan 8.210 nan 0.000 0.408 17 G N 0.424 109.251 108.800 0.044 0.000 2.442 17 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.219 17 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.219 17 G C 1.769 176.693 174.900 0.040 0.000 1.141 17 G CA 0.819 45.946 45.100 0.045 0.000 0.763 17 G HN 0.312 nan 8.290 nan 0.000 0.554 18 R N 0.553 121.073 120.500 0.034 0.000 2.066 18 R HA 0.083 4.423 4.340 -0.000 0.000 0.232 18 R C 2.832 179.147 176.300 0.024 0.000 1.131 18 R CA 1.466 57.582 56.100 0.027 0.000 0.955 18 R CB -0.450 29.862 30.300 0.020 0.000 0.851 18 R HN 0.248 nan 8.270 nan 0.000 0.432 19 A N 1.219 124.054 122.820 0.024 0.000 1.933 19 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 19 A C 2.167 179.766 177.584 0.024 0.000 1.175 19 A CA 1.403 53.454 52.037 0.022 0.000 0.628 19 A CB -0.494 18.521 19.000 0.025 0.000 0.814 19 A HN 0.391 nan 8.150 nan 0.000 0.444 20 I N -0.366 120.222 120.570 0.030 0.000 2.179 20 I HA -0.293 3.876 4.170 -0.000 0.000 0.242 20 I C 3.016 179.148 176.117 0.025 0.000 1.088 20 I CA 1.079 62.398 61.300 0.032 0.000 1.357 20 I CB -0.403 37.622 38.000 0.042 0.000 1.051 20 I HN 0.370 nan 8.210 nan 0.000 0.409 21 A N 1.084 123.919 122.820 0.025 0.000 1.865 21 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 21 A C 2.300 179.889 177.584 0.009 0.000 1.191 21 A CA 1.687 53.736 52.037 0.019 0.000 0.623 21 A CB -0.915 18.101 19.000 0.027 0.000 0.826 21 A HN 0.392 nan 8.150 nan 0.000 0.444 22 I N -0.675 119.901 120.570 0.010 0.000 2.286 22 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 22 I C 2.215 178.333 176.117 0.001 0.000 1.115 22 I CA 1.818 63.120 61.300 0.005 0.000 1.392 22 I CB -0.343 37.661 38.000 0.007 0.000 1.065 22 I HN 0.358 nan 8.210 nan 0.000 0.418 23 D N 0.514 120.917 120.400 0.006 0.000 2.123 23 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 23 D C 2.066 178.366 176.300 -0.001 0.000 0.976 23 D CA 0.945 54.948 54.000 0.005 0.000 0.831 23 D CB 0.150 40.957 40.800 0.012 0.000 0.974 23 D HN -0.034 nan 8.370 nan 0.000 0.469 24 L N 0.772 121.994 121.223 -0.001 0.000 2.013 24 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 24 L C 2.401 179.253 176.870 -0.030 0.000 1.073 24 L CA 1.863 56.695 54.840 -0.013 0.000 0.753 24 L CB -1.325 40.727 42.059 -0.013 0.000 0.890 24 L HN 0.083 nan 8.230 nan 0.000 0.432 25 A N -1.404 121.398 122.820 -0.031 0.000 1.933 25 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 25 A C 2.426 179.990 177.584 -0.033 0.000 1.175 25 A CA 1.616 53.628 52.037 -0.042 0.000 0.628 25 A CB -0.456 18.524 19.000 -0.033 0.000 0.814 25 A HN 0.353 nan 8.150 nan 0.000 0.444 26 K N -0.741 119.647 120.400 -0.021 0.000 2.097 26 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 26 K C 1.547 178.137 176.600 -0.018 0.000 1.049 26 K CA 1.297 57.575 56.287 -0.015 0.000 0.933 26 K CB -0.044 32.451 32.500 -0.008 0.000 0.717 26 K HN 0.413 nan 8.250 nan 0.000 0.442 27 Q N -1.068 118.720 119.800 -0.019 0.000 2.444 27 Q HA 0.043 4.382 4.340 -0.000 0.000 0.206 27 Q C 1.043 177.024 176.000 -0.032 0.000 0.948 27 Q CA 0.902 56.692 55.803 -0.020 0.000 0.946 27 Q CB 1.024 29.752 28.738 -0.016 0.000 1.027 27 Q HN 0.580 nan 8.270 nan 0.000 0.513 28 G N -0.249 108.526 108.800 -0.042 0.000 2.192 28 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.193 28 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.193 28 G C 0.298 175.149 174.900 -0.082 0.000 0.999 28 G CA -0.129 44.939 45.100 -0.054 0.000 0.659 28 G HN 0.556 nan 8.290 nan 0.000 0.503 29 A N 0.196 122.963 122.820 -0.088 0.000 2.425 29 A HA 0.606 4.926 4.320 -0.000 0.000 0.249 29 A C 0.379 177.849 177.584 -0.190 0.000 1.084 29 A CA -0.043 51.918 52.037 -0.127 0.000 0.781 29 A CB 0.250 19.190 19.000 -0.101 0.000 1.019 29 A HN 0.309 nan 8.150 nan 0.000 0.490 30 N N 0.326 118.836 118.700 -0.316 0.000 2.499 30 N HA 0.474 5.213 4.740 -0.000 0.000 0.281 30 N C -0.870 174.355 175.510 -0.475 0.000 1.098 30 N CA -0.096 52.614 53.050 -0.566 0.000 0.979 30 N CB 1.501 39.308 38.487 -1.133 0.000 1.121 30 N HN 0.314 nan 8.380 nan 0.000 0.466 31 V N 1.757 121.482 119.914 -0.315 0.000 2.588 31 V HA 0.326 4.446 4.120 -0.000 0.000 0.304 31 V C -0.087 176.079 176.094 0.121 0.000 1.042 31 V CA -0.920 61.336 62.300 -0.073 0.000 0.877 31 V CB 2.110 33.916 31.823 -0.028 0.000 0.996 31 V HN 0.272 nan 8.190 nan 0.000 0.425 32 V N 5.299 125.308 119.914 0.158 0.000 2.348 32 V HA 0.245 4.365 4.120 -0.000 0.000 0.270 32 V C 0.131 176.297 176.094 0.120 0.000 1.037 32 V CA -0.432 61.981 62.300 0.190 0.000 0.872 32 V CB 1.538 33.463 31.823 0.168 0.000 1.002 32 V HN 0.644 nan 8.190 nan 0.000 0.464 33 V N 6.449 126.441 119.914 0.130 0.000 2.338 33 V HA 0.164 4.284 4.120 -0.000 0.000 0.255 33 V C 0.745 176.943 176.094 0.174 0.000 1.082 33 V CA -0.280 62.096 62.300 0.125 0.000 0.951 33 V CB 0.384 32.273 31.823 0.110 0.000 1.102 33 V HN 0.922 nan 8.190 nan 0.000 0.489 34 N N 5.115 123.894 118.700 0.132 0.000 2.529 34 N HA 0.324 5.064 4.740 -0.000 0.000 0.278 34 N C -0.985 174.641 175.510 0.193 0.000 1.146 34 N CA -0.188 52.927 53.050 0.108 0.000 0.980 34 N CB 1.445 39.951 38.487 0.031 0.000 1.124 34 N HN 0.651 nan 8.380 nan 0.000 0.458 35 Y N -0.676 119.634 120.300 0.016 0.000 2.615 35 Y HA 0.682 5.232 4.550 -0.000 0.000 0.341 35 Y C -0.135 175.772 175.900 0.012 0.000 1.089 35 Y CA -0.976 57.133 58.100 0.014 0.000 1.049 35 Y CB 0.976 39.444 38.460 0.013 0.000 1.296 35 Y HN 0.370 nan 8.280 nan 0.000 0.470 36 A N 0.890 123.755 122.820 0.075 0.000 1.942 36 A HA 0.481 4.801 4.320 -0.000 0.000 0.209 36 A C 1.461 179.086 177.584 0.069 0.000 1.214 36 A CA 1.013 53.046 52.037 -0.007 0.000 0.686 36 A CB -0.669 18.346 19.000 0.025 0.000 0.871 36 A HN 1.285 nan 8.150 nan 0.000 0.460 37 G N -1.507 107.433 108.800 0.233 0.000 2.408 37 G HA2 0.079 4.038 3.960 -0.000 0.000 0.190 37 G HA3 0.079 4.038 3.960 -0.000 0.000 0.190 37 G C 0.113 175.164 174.900 0.250 0.000 1.377 37 G CA -0.050 45.181 45.100 0.219 0.000 0.690 37 G HN 0.238 nan 8.290 nan 0.000 1.014 38 N N 1.818 120.632 118.700 0.190 0.000 2.605 38 N HA 0.113 4.853 4.740 -0.000 0.000 0.258 38 N C 0.987 176.311 175.510 -0.312 0.000 1.156 38 N CA -0.001 53.047 53.050 -0.005 0.000 1.008 38 N CB 1.084 39.564 38.487 -0.011 0.000 1.354 38 N HN 0.526 nan 8.380 nan 0.000 0.509 39 E N 1.981 121.957 120.200 -0.373 0.000 2.072 39 E HA -0.235 4.114 4.350 -0.000 0.000 0.191 39 E C 1.411 177.753 176.600 -0.429 0.000 0.985 39 E CA 0.884 56.849 56.400 -0.724 0.000 0.801 39 E CB 0.196 29.754 29.700 -0.237 0.000 0.750 39 E HN 0.675 nan 8.360 nan 0.000 0.452 40 Q N 0.764 120.431 119.800 -0.220 0.000 2.030 40 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 40 Q C 2.063 177.979 176.000 -0.139 0.000 0.986 40 Q CA 1.794 57.513 55.803 -0.139 0.000 0.843 40 Q CB -0.002 28.687 28.738 -0.082 0.000 0.904 40 Q HN 0.112 nan 8.270 nan 0.000 0.420 41 K N -0.076 120.241 120.400 -0.139 0.000 2.057 41 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 41 K C 2.159 178.688 176.600 -0.119 0.000 1.049 41 K CA 1.039 57.266 56.287 -0.101 0.000 0.931 41 K CB -0.233 32.225 32.500 -0.071 0.000 0.714 41 K HN 0.332 nan 8.250 nan 0.000 0.440 42 A N 2.237 124.927 122.820 -0.216 0.000 1.908 42 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 42 A C 1.813 179.318 177.584 -0.132 0.000 1.181 42 A CA 1.758 53.673 52.037 -0.203 0.000 0.627 42 A CB -0.510 18.201 19.000 -0.483 0.000 0.818 42 A HN 0.262 nan 8.150 nan 0.000 0.445 43 N N -0.027 118.576 118.700 -0.161 0.000 2.223 43 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 43 N C 1.610 177.090 175.510 -0.049 0.000 1.016 43 N CA 1.541 54.539 53.050 -0.086 0.000 0.863 43 N CB -0.383 38.052 38.487 -0.087 0.000 0.983 43 N HN 0.696 nan 8.380 nan 0.000 0.429 44 E N 0.038 120.205 120.200 -0.054 0.000 2.072 44 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 44 E C 1.920 178.509 176.600 -0.019 0.000 0.985 44 E CA 0.814 57.195 56.400 -0.032 0.000 0.801 44 E CB 0.073 29.753 29.700 -0.033 0.000 0.750 44 E HN 0.060 nan 8.360 nan 0.000 0.452 45 V N 0.833 120.736 119.914 -0.019 0.000 2.343 45 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 45 V C 2.328 178.427 176.094 0.008 0.000 1.051 45 V CA 1.311 63.610 62.300 -0.003 0.000 1.036 45 V CB -0.444 31.382 31.823 0.005 0.000 0.654 45 V HN 0.140 nan 8.190 nan 0.000 0.451 46 V N 0.378 120.299 119.914 0.010 0.000 2.287 46 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 46 V C 2.325 178.431 176.094 0.020 0.000 1.053 46 V CA 2.316 64.632 62.300 0.027 0.000 1.027 46 V CB -0.742 31.101 31.823 0.034 0.000 0.646 46 V HN 0.562 nan 8.190 nan 0.000 0.447 47 D N -0.482 119.922 120.400 0.007 0.000 2.149 47 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 47 D C 2.184 178.487 176.300 0.005 0.000 0.990 47 D CA 1.404 55.407 54.000 0.005 0.000 0.839 47 D CB -0.127 40.671 40.800 -0.003 0.000 0.948 47 D HN 0.558 nan 8.370 nan 0.000 0.460 48 E N -0.070 120.132 120.200 0.003 0.000 2.072 48 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 48 E C 2.254 178.856 176.600 0.003 0.000 0.985 48 E CA 0.386 56.788 56.400 0.002 0.000 0.801 48 E CB 0.018 29.719 29.700 0.001 0.000 0.750 48 E HN 0.226 nan 8.360 nan 0.000 0.452 49 I N 0.839 121.413 120.570 0.007 0.000 2.226 49 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 49 I C 2.196 178.316 176.117 0.004 0.000 1.100 49 I CA 1.158 62.460 61.300 0.004 0.000 1.374 49 I CB -0.120 37.884 38.000 0.008 0.000 1.057 49 I HN 0.032 nan 8.210 nan 0.000 0.413 50 K N 0.666 121.074 120.400 0.013 0.000 2.097 50 K HA -0.159 4.160 4.320 -0.000 0.000 0.205 50 K C 2.113 178.717 176.600 0.008 0.000 1.050 50 K CA 1.043 57.339 56.287 0.015 0.000 0.938 50 K CB -0.116 32.398 32.500 0.023 0.000 0.718 50 K HN 0.218 nan 8.250 nan 0.000 0.442 51 K N 0.961 121.365 120.400 0.005 0.000 2.074 51 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 51 K C 1.710 178.310 176.600 -0.000 0.000 1.048 51 K CA 1.369 57.658 56.287 0.002 0.000 0.926 51 K CB -0.181 32.320 32.500 0.001 0.000 0.713 51 K HN 0.129 nan 8.250 nan 0.000 0.444 52 L N -2.992 118.229 121.223 -0.002 0.000 2.627 52 L HA 0.376 4.716 4.340 -0.000 0.000 0.232 52 L C 0.808 177.674 176.870 -0.008 0.000 1.150 52 L CA 0.808 55.645 54.840 -0.005 0.000 0.917 52 L CB 0.407 42.462 42.059 -0.006 0.000 1.104 52 L HN 0.223 nan 8.230 nan 0.000 0.445 53 G N -1.631 107.166 108.800 -0.006 0.000 2.176 53 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.232 53 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.232 53 G C 0.401 175.293 174.900 -0.014 0.000 0.986 53 G CA 0.214 45.309 45.100 -0.008 0.000 0.643 53 G HN 0.593 nan 8.290 nan 0.000 0.522 54 S N -0.649 115.038 115.700 -0.020 0.000 2.719 54 S HA 0.632 5.102 4.470 -0.000 0.000 0.285 54 S C -0.674 173.912 174.600 -0.023 0.000 1.137 54 S CA -0.009 58.167 58.200 -0.040 0.000 1.012 54 S CB 1.524 64.687 63.200 -0.061 0.000 1.134 54 S HN 0.329 nan 8.310 nan 0.000 0.544 55 D N -0.334 120.034 120.400 -0.053 0.000 2.340 55 D HA 0.769 5.409 4.640 -0.000 0.000 0.240 55 D C -1.097 175.229 176.300 0.043 0.000 1.001 55 D CA -0.193 53.826 54.000 0.031 0.000 0.888 55 D CB 1.843 42.712 40.800 0.116 0.000 1.310 55 D HN 0.687 nan 8.370 nan 0.000 0.474 56 A N 1.509 124.466 122.820 0.230 0.000 2.612 56 A HA 0.714 5.034 4.320 -0.000 0.000 0.293 56 A C -1.286 176.475 177.584 0.296 0.000 1.075 56 A CA -0.711 51.498 52.037 0.287 0.000 0.680 56 A CB 0.850 19.922 19.000 0.120 0.000 1.279 56 A HN 0.554 nan 8.150 nan 0.000 0.411 57 I N -1.770 118.963 120.570 0.270 0.000 2.828 57 I HA 0.906 5.076 4.170 -0.000 0.000 0.302 57 I C -0.066 176.127 176.117 0.127 0.000 1.101 57 I CA -1.160 60.212 61.300 0.120 0.000 1.031 57 I CB 2.326 40.321 38.000 -0.009 0.000 1.231 57 I HN 0.867 nan 8.210 nan 0.000 0.427 58 A N 4.383 127.274 122.820 0.119 0.000 2.276 58 A HA 0.783 5.103 4.320 -0.000 0.000 0.316 58 A C -0.655 177.076 177.584 0.245 0.000 1.229 58 A CA -0.556 51.602 52.037 0.202 0.000 0.851 58 A CB 1.068 20.161 19.000 0.155 0.000 1.165 58 A HN 0.575 nan 8.150 nan 0.000 0.513 59 V N 3.774 123.817 119.914 0.215 0.000 2.531 59 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 59 V C 0.174 176.086 176.094 -0.302 0.000 1.034 59 V CA -0.840 61.470 62.300 0.017 0.000 0.865 59 V CB 1.646 33.462 31.823 -0.012 0.000 0.995 59 V HN 0.943 nan 8.190 nan 0.000 0.424 60 R N 3.062 123.249 120.500 -0.521 0.000 2.316 60 R HA 0.691 5.031 4.340 -0.000 0.000 0.314 60 R C -0.337 175.742 176.300 -0.367 0.000 1.069 60 R CA 0.193 55.813 56.100 -0.800 0.000 0.959 60 R CB 1.092 31.058 30.300 -0.556 0.000 0.987 60 R HN 0.913 nan 8.270 nan 0.000 0.446 61 A N 3.609 126.243 122.820 -0.310 0.000 2.540 61 A HA 0.150 4.469 4.320 -0.000 0.000 0.297 61 A C -1.350 176.167 177.584 -0.112 0.000 1.056 61 A CA -0.867 51.075 52.037 -0.157 0.000 0.700 61 A CB 1.483 20.420 19.000 -0.105 0.000 1.280 61 A HN 0.607 nan 8.150 nan 0.000 0.398 62 D N 2.357 122.714 120.400 -0.072 0.000 2.338 62 D HA 0.219 4.859 4.640 -0.000 0.000 0.255 62 D C 1.508 177.793 176.300 -0.025 0.000 1.237 62 D CA 0.455 54.432 54.000 -0.037 0.000 0.883 62 D CB 1.277 42.063 40.800 -0.023 0.000 1.087 62 D HN 0.745 nan 8.370 nan 0.000 0.485 63 V N 2.716 122.620 119.914 -0.016 0.000 2.913 63 V HA -0.020 4.099 4.120 -0.000 0.000 0.260 63 V C 1.729 177.828 176.094 0.009 0.000 1.098 63 V CA 1.450 63.746 62.300 -0.006 0.000 1.121 63 V CB -0.819 31.004 31.823 0.001 0.000 0.714 63 V HN 0.504 nan 8.190 nan 0.000 0.487 64 A N 0.583 123.410 122.820 0.012 0.000 2.238 64 A HA 0.147 4.467 4.320 -0.000 0.000 0.208 64 A C 1.195 178.795 177.584 0.026 0.000 1.177 64 A CA 0.444 52.496 52.037 0.025 0.000 0.804 64 A CB -0.554 18.457 19.000 0.019 0.000 0.823 64 A HN 0.614 nan 8.150 nan 0.000 0.482 65 N N 0.181 118.888 118.700 0.012 0.000 2.446 65 N HA 0.427 5.167 4.740 -0.000 0.000 0.265 65 N C 0.879 176.392 175.510 0.005 0.000 0.975 65 N CA 0.511 53.567 53.050 0.009 0.000 0.928 65 N CB 1.633 40.119 38.487 -0.002 0.000 1.160 65 N HN 0.041 nan 8.380 nan 0.000 0.495 66 A N 3.608 126.437 122.820 0.014 0.000 1.902 66 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 66 A C 1.793 179.375 177.584 -0.004 0.000 1.181 66 A CA 1.260 53.300 52.037 0.006 0.000 0.623 66 A CB -0.328 18.685 19.000 0.021 0.000 0.818 66 A HN 0.845 nan 8.150 nan 0.000 0.443 67 E N -0.507 119.692 120.200 -0.002 0.000 2.158 67 E HA -0.177 4.172 4.350 -0.000 0.000 0.191 67 E C 1.180 177.773 176.600 -0.011 0.000 0.982 67 E CA 1.035 57.432 56.400 -0.005 0.000 0.823 67 E CB -0.086 29.612 29.700 -0.003 0.000 0.766 67 E HN 0.520 nan 8.360 nan 0.000 0.468 68 D N -0.021 120.369 120.400 -0.016 0.000 2.097 68 D HA -0.140 4.499 4.640 -0.000 0.000 0.195 68 D C 1.997 178.280 176.300 -0.028 0.000 0.989 68 D CA 0.900 54.883 54.000 -0.029 0.000 0.827 68 D CB -0.113 40.665 40.800 -0.037 0.000 0.966 68 D HN 0.042 nan 8.370 nan 0.000 0.456 69 V N 0.459 120.360 119.914 -0.022 0.000 2.295 69 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 69 V C 2.446 178.535 176.094 -0.008 0.000 1.049 69 V CA 1.921 64.209 62.300 -0.020 0.000 1.024 69 V CB -0.762 31.044 31.823 -0.028 0.000 0.648 69 V HN 0.237 nan 8.190 nan 0.000 0.447 70 T N 0.374 114.925 114.554 -0.005 0.000 2.708 70 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 70 T C 1.855 176.568 174.700 0.022 0.000 1.037 70 T CA 1.716 63.824 62.100 0.014 0.000 1.146 70 T CB -0.414 68.458 68.868 0.006 0.000 0.865 70 T HN 0.409 nan 8.240 nan 0.000 0.435 71 N N 0.905 119.607 118.700 0.004 0.000 2.205 71 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 71 N C 1.746 177.249 175.510 -0.012 0.000 1.015 71 N CA 0.935 53.983 53.050 -0.004 0.000 0.862 71 N CB -0.374 38.104 38.487 -0.016 0.000 0.986 71 N HN 0.449 nan 8.380 nan 0.000 0.429 72 M N 0.173 119.764 119.600 -0.016 0.000 2.123 72 M HA -0.074 4.405 4.480 -0.000 0.000 0.263 72 M C 1.628 177.919 176.300 -0.015 0.000 1.069 72 M CA 1.142 56.428 55.300 -0.023 0.000 1.133 72 M CB 0.060 32.643 32.600 -0.028 0.000 1.356 72 M HN -0.145 nan 8.290 nan 0.000 0.415 73 V N 0.966 120.884 119.914 0.006 0.000 2.343 73 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 73 V C 2.357 178.428 176.094 -0.038 0.000 1.051 73 V CA 2.100 64.406 62.300 0.010 0.000 1.036 73 V CB -0.879 31.004 31.823 0.101 0.000 0.654 73 V HN 0.527 nan 8.190 nan 0.000 0.451 74 K N -0.512 119.898 120.400 0.016 0.000 2.097 74 K HA -0.228 4.091 4.320 -0.000 0.000 0.206 74 K C 2.311 178.877 176.600 -0.057 0.000 1.049 74 K CA 1.551 57.841 56.287 0.005 0.000 0.933 74 K CB -0.079 32.451 32.500 0.050 0.000 0.717 74 K HN 0.481 nan 8.250 nan 0.000 0.442 75 Q N -0.446 119.321 119.800 -0.056 0.000 2.119 75 Q HA -0.112 4.227 4.340 -0.000 0.000 0.201 75 Q C 1.660 177.590 176.000 -0.118 0.000 0.972 75 Q CA 1.759 57.513 55.803 -0.082 0.000 0.847 75 Q CB 0.169 28.865 28.738 -0.070 0.000 0.903 75 Q HN 0.328 nan 8.270 nan 0.000 0.433 76 T N 0.045 114.545 114.554 -0.090 0.000 2.652 76 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 76 T C 1.831 176.481 174.700 -0.083 0.000 1.039 76 T CA 1.583 63.652 62.100 -0.052 0.000 1.153 76 T CB -0.289 68.568 68.868 -0.019 0.000 0.863 76 T HN 0.090 nan 8.240 nan 0.000 0.428 77 V N 1.679 121.480 119.914 -0.187 0.000 2.427 77 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 77 V C 2.304 178.315 176.094 -0.139 0.000 1.051 77 V CA 1.596 63.749 62.300 -0.244 0.000 1.048 77 V CB -0.599 30.896 31.823 -0.547 0.000 0.666 77 V HN 0.366 nan 8.190 nan 0.000 0.456 78 D N 0.076 120.401 120.400 -0.124 0.000 2.097 78 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 78 D C 2.111 178.339 176.300 -0.120 0.000 0.989 78 D CA 1.275 55.218 54.000 -0.095 0.000 0.827 78 D CB -0.192 40.559 40.800 -0.082 0.000 0.966 78 D HN 0.293 nan 8.370 nan 0.000 0.456 79 V N -0.581 119.209 119.914 -0.206 0.000 2.446 79 V HA -0.061 4.059 4.120 -0.000 0.000 0.244 79 V C 1.634 177.538 176.094 -0.317 0.000 1.039 79 V CA 1.158 63.246 62.300 -0.353 0.000 1.045 79 V CB -0.290 31.154 31.823 -0.632 0.000 0.681 79 V HN 0.160 nan 8.190 nan 0.000 0.459 80 F N -0.534 119.387 119.950 -0.049 0.000 2.678 80 F HA 0.461 4.988 4.527 -0.000 0.000 0.305 80 F C 1.841 177.610 175.800 -0.052 0.000 1.090 80 F CA 0.519 58.492 58.000 -0.045 0.000 1.272 80 F CB 0.975 39.948 39.000 -0.046 0.000 1.060 80 F HN 0.286 nan 8.300 nan 0.000 0.576 81 G N 0.841 109.688 108.800 0.078 0.000 2.258 81 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.233 81 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.233 81 G C 0.054 174.944 174.900 -0.015 0.000 1.006 81 G CA 0.311 45.426 45.100 0.026 0.000 0.620 81 G HN 0.436 nan 8.290 nan 0.000 0.511 82 Q N -1.874 117.912 119.800 -0.023 0.000 2.829 82 Q HA 0.634 4.973 4.340 -0.000 0.000 0.296 82 Q C -2.064 173.894 176.000 -0.071 0.000 0.893 82 Q CA -0.543 55.219 55.803 -0.068 0.000 0.772 82 Q CB 1.743 30.490 28.738 0.014 0.000 1.489 82 Q HN 1.149 nan 8.270 nan 0.000 0.420 83 V N 1.239 121.102 119.914 -0.084 0.000 2.483 83 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 83 V C -0.955 175.155 176.094 0.026 0.000 1.027 83 V CA -0.203 62.076 62.300 -0.035 0.000 0.855 83 V CB 1.665 33.450 31.823 -0.063 0.000 0.995 83 V HN 0.915 nan 8.190 nan 0.000 0.424 84 D N 5.280 125.685 120.400 0.008 0.000 2.431 84 D HA 0.302 4.942 4.640 -0.000 0.000 0.227 84 D C 0.126 176.427 176.300 0.002 0.000 1.030 84 D CA 0.856 54.858 54.000 0.003 0.000 0.897 84 D CB 1.297 42.055 40.800 -0.070 0.000 1.058 84 D HN 0.469 nan 8.370 nan 0.000 0.500 85 I N 1.471 122.038 120.570 -0.005 0.000 2.533 85 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 85 I C -1.286 174.837 176.117 0.010 0.000 1.056 85 I CA -0.918 60.382 61.300 -0.000 0.000 1.057 85 I CB 2.951 40.945 38.000 -0.011 0.000 1.240 85 I HN -0.221 nan 8.210 nan 0.000 0.423 86 L N 8.253 129.486 121.223 0.015 0.000 2.325 86 L HA 0.660 4.999 4.340 -0.000 0.000 0.281 86 L C -0.931 175.950 176.870 0.018 0.000 1.004 86 L CA -0.548 54.302 54.840 0.017 0.000 0.823 86 L CB 1.708 43.777 42.059 0.016 0.000 1.236 86 L HN 0.421 nan 8.230 nan 0.000 0.415 87 V N 5.623 125.551 119.914 0.024 0.000 2.350 87 V HA 0.560 4.680 4.120 -0.000 0.000 0.285 87 V C -0.683 175.428 176.094 0.028 0.000 1.014 87 V CA -0.522 61.796 62.300 0.030 0.000 0.831 87 V CB 1.293 33.142 31.823 0.043 0.000 1.000 87 V HN 0.834 nan 8.190 nan 0.000 0.433 88 N N 5.326 124.040 118.700 0.022 0.000 2.448 88 N HA 0.168 4.908 4.740 -0.000 0.000 0.250 88 N C 0.311 175.837 175.510 0.027 0.000 1.136 88 N CA 0.345 53.407 53.050 0.020 0.000 0.953 88 N CB 0.922 39.415 38.487 0.011 0.000 1.251 88 N HN 0.929 nan 8.380 nan 0.000 0.502 89 N N 0.989 119.710 118.700 0.035 0.000 2.273 89 N HA 0.100 4.839 4.740 -0.000 0.000 0.192 89 N C 0.117 175.655 175.510 0.048 0.000 1.132 89 N CA -0.303 52.773 53.050 0.044 0.000 0.887 89 N CB 0.445 38.962 38.487 0.050 0.000 1.048 89 N HN 0.448 nan 8.380 nan 0.000 0.490 90 A N 0.015 122.859 122.820 0.041 0.000 2.520 90 A HA 0.527 4.846 4.320 -0.000 0.000 0.235 90 A C 0.589 178.201 177.584 0.047 0.000 1.065 90 A CA 0.766 52.829 52.037 0.042 0.000 0.764 90 A CB -0.337 18.680 19.000 0.030 0.000 1.002 90 A HN 0.398 nan 8.150 nan 0.000 0.502 91 G N -0.388 108.447 108.800 0.058 0.000 2.341 91 G HA2 0.584 4.544 3.960 -0.000 0.000 0.300 91 G HA3 0.584 4.544 3.960 -0.000 0.000 0.300 91 G C -0.884 174.073 174.900 0.095 0.000 1.706 91 G CA -0.035 45.115 45.100 0.083 0.000 0.916 91 G HN 2.073 nan 8.290 nan 0.000 0.716 92 V N -0.880 119.089 119.914 0.091 0.000 3.019 92 V HA 0.996 5.116 4.120 -0.000 0.000 0.317 92 V C 0.329 176.460 176.094 0.062 0.000 1.094 92 V CA -0.150 62.183 62.300 0.056 0.000 1.000 92 V CB 1.760 33.600 31.823 0.027 0.000 1.060 92 V HN 1.689 nan 8.190 nan 0.000 0.443 93 T N 0.195 114.721 114.554 -0.046 0.000 2.856 93 T HA 0.686 5.036 4.350 -0.000 0.000 0.283 93 T C -0.611 174.051 174.700 -0.063 0.000 1.008 93 T CA -0.772 61.250 62.100 -0.130 0.000 0.997 93 T CB 1.779 70.427 68.868 -0.367 0.000 0.992 93 T HN 0.798 nan 8.240 nan 0.000 0.454 94 K N 3.204 123.585 120.400 -0.031 0.000 2.752 94 K HA 0.268 4.588 4.320 -0.000 0.000 0.199 94 K C -1.272 175.334 176.600 0.009 0.000 1.069 94 K CA -0.564 55.719 56.287 -0.005 0.000 1.033 94 K CB 1.184 33.697 32.500 0.021 0.000 1.229 94 K HN 0.674 nan 8.250 nan 0.000 0.572 95 D N 1.509 121.900 120.400 -0.015 0.000 2.341 95 D HA 0.314 4.954 4.640 -0.000 0.000 0.245 95 D C 0.019 176.333 176.300 0.023 0.000 1.106 95 D CA 0.424 54.424 54.000 0.001 0.000 0.905 95 D CB 0.769 41.552 40.800 -0.028 0.000 1.202 95 D HN 0.216 nan 8.370 nan 0.000 0.426 96 N N 0.153 118.879 118.700 0.043 0.000 3.452 96 N HA 0.129 4.868 4.740 -0.000 0.000 0.231 96 N C -1.135 174.408 175.510 0.055 0.000 1.264 96 N CA -0.549 52.527 53.050 0.044 0.000 0.928 96 N CB 1.124 39.642 38.487 0.051 0.000 1.547 96 N HN 0.179 nan 8.380 nan 0.000 0.509 97 L N 2.394 123.643 121.223 0.043 0.000 2.490 97 L HA 0.023 4.363 4.340 -0.000 0.000 0.274 97 L C 2.027 178.927 176.870 0.050 0.000 1.201 97 L CA -0.451 54.415 54.840 0.044 0.000 0.869 97 L CB 0.357 42.435 42.059 0.031 0.000 1.123 97 L HN 0.538 nan 8.230 nan 0.000 0.484 98 L N 4.342 125.597 121.223 0.054 0.000 2.010 98 L HA -0.258 4.082 4.340 -0.000 0.000 0.219 98 L C 2.321 179.206 176.870 0.025 0.000 1.077 98 L CA 2.550 57.419 54.840 0.049 0.000 0.773 98 L CB -0.659 41.422 42.059 0.037 0.000 0.892 98 L HN 0.886 nan 8.230 nan 0.000 0.436 99 M N -0.989 118.621 119.600 0.017 0.000 2.686 99 M HA -0.049 4.431 4.480 -0.000 0.000 0.246 99 M C 1.389 177.693 176.300 0.008 0.000 1.096 99 M CA 1.323 56.626 55.300 0.005 0.000 1.076 99 M CB -0.342 32.260 32.600 0.003 0.000 1.504 99 M HN 0.303 nan 8.290 nan 0.000 0.524 100 R N -0.345 120.165 120.500 0.018 0.000 2.541 100 R HA 0.385 4.725 4.340 -0.000 0.000 0.332 100 R C 0.133 176.452 176.300 0.032 0.000 0.951 100 R CA -0.348 55.764 56.100 0.019 0.000 1.136 100 R CB -0.261 30.049 30.300 0.018 0.000 1.449 100 R HN 0.429 nan 8.270 nan 0.000 0.531 101 M N 3.288 122.916 119.600 0.046 0.000 2.284 101 M HA 0.104 4.584 4.480 -0.000 0.000 0.351 101 M C -0.505 175.837 176.300 0.070 0.000 1.443 101 M CA 0.361 55.706 55.300 0.075 0.000 1.031 101 M CB 0.631 33.301 32.600 0.117 0.000 1.893 101 M HN -0.084 nan 8.290 nan 0.000 0.456 102 K N 3.982 124.428 120.400 0.076 0.000 2.258 102 K HA -0.017 4.303 4.320 -0.000 0.000 0.264 102 K C 0.545 177.211 176.600 0.110 0.000 1.007 102 K CA -0.001 56.329 56.287 0.071 0.000 0.941 102 K CB 0.544 33.081 32.500 0.062 0.000 0.966 102 K HN 0.773 nan 8.250 nan 0.000 0.480 103 E N 1.972 122.221 120.200 0.082 0.000 2.077 103 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 103 E C 1.380 178.086 176.600 0.177 0.000 0.989 103 E CA 1.350 57.814 56.400 0.107 0.000 0.800 103 E CB 0.301 30.029 29.700 0.046 0.000 0.746 103 E HN 0.599 nan 8.360 nan 0.000 0.452 104 E N 0.659 120.931 120.200 0.120 0.000 2.150 104 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 104 E C 1.635 178.303 176.600 0.113 0.000 0.985 104 E CA 1.110 57.574 56.400 0.107 0.000 0.814 104 E CB -0.262 29.479 29.700 0.068 0.000 0.752 104 E HN 0.408 nan 8.360 nan 0.000 0.466 105 E N 0.415 120.688 120.200 0.121 0.000 2.077 105 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 105 E C 1.803 178.488 176.600 0.141 0.000 0.989 105 E CA 1.203 57.669 56.400 0.111 0.000 0.800 105 E CB -0.374 29.390 29.700 0.107 0.000 0.746 105 E HN 0.444 nan 8.360 nan 0.000 0.452 106 W N 2.323 123.639 121.300 0.028 0.000 2.354 106 W HA -0.207 4.452 4.660 -0.000 0.000 0.315 106 W C 1.231 177.768 176.519 0.029 0.000 1.206 106 W CA 1.553 58.916 57.345 0.030 0.000 1.290 106 W CB -0.281 29.192 29.460 0.022 0.000 1.152 106 W HN 0.046 nan 8.180 nan 0.000 0.489 107 D N -0.248 120.268 120.400 0.194 0.000 2.104 107 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 107 D C 2.164 178.444 176.300 -0.032 0.000 0.994 107 D CA 2.661 56.712 54.000 0.086 0.000 0.830 107 D CB -0.990 39.899 40.800 0.148 0.000 0.959 107 D HN 0.158 nan 8.370 nan 0.000 0.452 108 T N 0.120 114.673 114.554 -0.002 0.000 2.720 108 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 108 T C 2.091 176.763 174.700 -0.048 0.000 1.037 108 T CA 1.364 63.457 62.100 -0.011 0.000 1.144 108 T CB -0.333 68.543 68.868 0.013 0.000 0.864 108 T HN -0.080 nan 8.240 nan 0.000 0.444 109 V N 1.890 121.753 119.914 -0.086 0.000 2.358 109 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 109 V C 2.677 178.659 176.094 -0.187 0.000 1.047 109 V CA 1.271 63.511 62.300 -0.100 0.000 1.035 109 V CB -0.503 31.269 31.823 -0.085 0.000 0.658 109 V HN 0.498 nan 8.190 nan 0.000 0.452 110 I N 0.752 121.117 120.570 -0.341 0.000 2.179 110 I HA -0.167 4.002 4.170 -0.000 0.000 0.242 110 I C 2.315 178.336 176.117 -0.160 0.000 1.088 110 I CA 1.554 62.647 61.300 -0.345 0.000 1.357 110 I CB -1.439 36.262 38.000 -0.499 0.000 1.051 110 I HN 0.386 nan 8.210 nan 0.000 0.409 111 N N 0.557 119.195 118.700 -0.104 0.000 2.142 111 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 111 N C 1.865 177.364 175.510 -0.018 0.000 1.023 111 N CA 1.721 54.750 53.050 -0.036 0.000 0.852 111 N CB -0.601 37.880 38.487 -0.010 0.000 0.998 111 N HN 0.318 nan 8.380 nan 0.000 0.424 112 T N 1.637 116.176 114.554 -0.025 0.000 2.701 112 T HA 0.003 4.353 4.350 -0.000 0.000 0.263 112 T C 1.597 176.293 174.700 -0.007 0.000 1.040 112 T CA 0.862 62.959 62.100 -0.005 0.000 1.147 112 T CB -0.113 68.758 68.868 0.005 0.000 0.865 112 T HN 0.302 nan 8.240 nan 0.000 0.426 113 N N 0.503 119.185 118.700 -0.030 0.000 2.290 113 N HA 0.049 4.789 4.740 -0.000 0.000 0.179 113 N C 1.636 177.113 175.510 -0.055 0.000 1.016 113 N CA 0.721 53.745 53.050 -0.043 0.000 0.871 113 N CB 0.023 38.459 38.487 -0.084 0.000 0.987 113 N HN 0.188 nan 8.380 nan 0.000 0.431 114 L N 1.331 122.517 121.223 -0.062 0.000 2.453 114 L HA 0.170 4.510 4.340 -0.000 0.000 0.190 114 L C 2.108 178.991 176.870 0.021 0.000 1.093 114 L CA 1.333 56.146 54.840 -0.045 0.000 0.834 114 L CB -0.639 41.367 42.059 -0.088 0.000 1.090 114 L HN -0.200 nan 8.230 nan 0.000 0.489 115 K N -0.457 119.958 120.400 0.024 0.000 2.152 115 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 115 K C 1.863 178.553 176.600 0.151 0.000 1.048 115 K CA 1.382 57.735 56.287 0.110 0.000 0.933 115 K CB -0.502 32.042 32.500 0.075 0.000 0.721 115 K HN 0.504 nan 8.250 nan 0.000 0.447 116 G N 0.539 109.382 108.800 0.071 0.000 2.440 116 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.218 116 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.218 116 G C 1.456 176.380 174.900 0.040 0.000 1.154 116 G CA 0.965 46.092 45.100 0.045 0.000 0.767 116 G HN 0.202 nan 8.290 nan 0.000 0.552 117 V N 0.554 120.498 119.914 0.050 0.000 2.295 117 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 117 V C 2.320 178.454 176.094 0.067 0.000 1.049 117 V CA 1.861 64.186 62.300 0.043 0.000 1.024 117 V CB -0.692 31.151 31.823 0.033 0.000 0.648 117 V HN 0.396 nan 8.190 nan 0.000 0.447 118 F N 0.468 120.406 119.950 -0.020 0.000 2.065 118 F HA -0.236 4.290 4.527 -0.000 0.000 0.298 118 F C 2.033 177.828 175.800 -0.008 0.000 1.112 118 F CA 1.851 59.842 58.000 -0.015 0.000 1.212 118 F CB -0.560 38.430 39.000 -0.016 0.000 0.975 118 F HN 0.054 nan 8.300 nan 0.000 0.476 119 L N 0.241 121.304 121.223 -0.265 0.000 2.017 119 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 119 L C 2.704 179.424 176.870 -0.249 0.000 1.073 119 L CA 1.637 56.270 54.840 -0.345 0.000 0.745 119 L CB -1.581 40.435 42.059 -0.071 0.000 0.894 119 L HN 0.377 nan 8.230 nan 0.000 0.432 120 C N -1.592 117.631 119.300 -0.128 0.000 2.440 120 C HA -0.117 4.343 4.460 -0.000 0.000 0.278 120 C C 2.702 177.644 174.990 -0.080 0.000 1.295 120 C CA 1.158 60.131 59.018 -0.075 0.000 1.738 120 C CB -0.970 26.752 27.740 -0.031 0.000 1.987 120 C HN 0.556 nan 8.230 nan 0.000 0.492 121 T N 0.743 115.237 114.554 -0.100 0.000 2.708 121 T HA -0.224 4.126 4.350 -0.000 0.000 0.266 121 T C 1.891 176.518 174.700 -0.122 0.000 1.037 121 T CA 1.654 63.705 62.100 -0.082 0.000 1.146 121 T CB -0.264 68.571 68.868 -0.055 0.000 0.865 121 T HN 0.617 nan 8.240 nan 0.000 0.435 122 K N 1.125 121.373 120.400 -0.253 0.000 2.032 122 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 122 K C 2.487 178.990 176.600 -0.163 0.000 1.048 122 K CA 1.415 57.538 56.287 -0.274 0.000 0.927 122 K CB -0.361 31.817 32.500 -0.537 0.000 0.712 122 K HN 0.283 nan 8.250 nan 0.000 0.441 123 A N 0.747 123.487 122.820 -0.134 0.000 1.933 123 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 123 A C 2.199 179.823 177.584 0.067 0.000 1.175 123 A CA 1.791 53.803 52.037 -0.041 0.000 0.628 123 A CB -0.689 18.301 19.000 -0.017 0.000 0.814 123 A HN 0.339 nan 8.150 nan 0.000 0.444 124 V N -3.252 116.707 119.914 0.074 0.000 2.951 124 V HA -0.041 4.079 4.120 -0.000 0.000 0.255 124 V C 2.023 178.199 176.094 0.136 0.000 1.088 124 V CA 1.990 64.394 62.300 0.175 0.000 1.109 124 V CB -0.664 31.220 31.823 0.103 0.000 0.724 124 V HN 0.313 nan 8.190 nan 0.000 0.471 125 S N 1.929 117.644 115.700 0.025 0.000 2.359 125 S HA -0.214 4.255 4.470 -0.000 0.000 0.224 125 S C 2.035 176.613 174.600 -0.037 0.000 1.035 125 S CA 2.279 60.474 58.200 -0.009 0.000 1.018 125 S CB -0.426 62.747 63.200 -0.045 0.000 0.876 125 S HN 0.878 nan 8.310 nan 0.000 0.448 126 R N 0.626 121.051 120.500 -0.125 0.000 2.112 126 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 126 R C 1.890 178.061 176.300 -0.215 0.000 1.137 126 R CA 2.029 57.984 56.100 -0.242 0.000 0.944 126 R CB -1.169 28.869 30.300 -0.436 0.000 0.857 126 R HN 0.379 nan 8.270 nan 0.000 0.435 127 F N 1.198 121.138 119.950 -0.018 0.000 2.084 127 F HA -0.028 4.498 4.527 -0.000 0.000 0.296 127 F C 2.846 178.640 175.800 -0.009 0.000 1.111 127 F CA 1.325 59.320 58.000 -0.009 0.000 1.224 127 F CB -0.263 38.740 39.000 0.004 0.000 0.991 127 F HN -0.106 nan 8.300 nan 0.000 0.471 128 M N -0.679 119.038 119.600 0.194 0.000 2.159 128 M HA -0.240 4.239 4.480 -0.000 0.000 0.263 128 M C 2.233 178.554 176.300 0.034 0.000 1.063 128 M CA 1.637 57.006 55.300 0.116 0.000 1.110 128 M CB -0.485 32.178 32.600 0.105 0.000 1.374 128 M HN 0.224 nan 8.290 nan 0.000 0.411 129 M N -0.846 118.760 119.600 0.011 0.000 2.117 129 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 129 M C 2.331 178.607 176.300 -0.040 0.000 1.065 129 M CA 1.596 56.883 55.300 -0.022 0.000 1.114 129 M CB -0.593 31.987 32.600 -0.033 0.000 1.361 129 M HN 0.247 nan 8.290 nan 0.000 0.408 130 R N 1.138 121.618 120.500 -0.033 0.000 2.073 130 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 130 R C 2.235 178.496 176.300 -0.065 0.000 1.134 130 R CA 2.002 58.080 56.100 -0.037 0.000 0.952 130 R CB -0.289 30.003 30.300 -0.014 0.000 0.850 130 R HN 0.575 nan 8.270 nan 0.000 0.433 131 Q N 0.233 119.980 119.800 -0.089 0.000 2.436 131 Q HA -0.070 4.270 4.340 -0.000 0.000 0.209 131 Q C 0.055 175.790 176.000 -0.442 0.000 0.965 131 Q CA 0.643 56.299 55.803 -0.246 0.000 0.910 131 Q CB 0.075 28.663 28.738 -0.249 0.000 0.980 131 Q HN 0.243 nan 8.270 nan 0.000 0.491 132 R N 1.078 121.422 120.500 -0.260 0.000 3.423 132 R HA -0.159 4.181 4.340 -0.000 0.000 0.271 132 R C -1.210 174.994 176.300 -0.159 0.000 1.093 132 R CA 1.110 57.105 56.100 -0.176 0.000 0.730 132 R CB -2.166 28.058 30.300 -0.126 0.000 1.190 132 R HN 0.832 nan 8.270 nan 0.000 0.437 133 H N -3.241 115.840 119.070 0.019 0.000 3.060 133 H HA 0.751 5.307 4.556 -0.000 0.000 0.330 133 H C -0.147 175.190 175.328 0.015 0.000 1.305 133 H CA -0.671 55.385 56.048 0.013 0.000 1.209 133 H CB 1.222 30.990 29.762 0.010 0.000 1.913 133 H HN 0.268 nan 8.280 nan 0.000 0.534 134 G N 0.523 109.440 108.800 0.194 0.000 2.355 134 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 134 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 134 G C -1.857 173.067 174.900 0.041 0.000 1.507 134 G CA -1.268 43.897 45.100 0.108 0.000 0.823 134 G HN 0.548 nan 8.290 nan 0.000 0.569 135 R N 0.142 120.653 120.500 0.019 0.000 2.532 135 R HA 0.552 4.892 4.340 -0.000 0.000 0.297 135 R C -0.892 175.407 176.300 -0.000 0.000 0.984 135 R CA -0.690 55.409 56.100 -0.001 0.000 0.884 135 R CB 1.792 32.090 30.300 -0.004 0.000 1.182 135 R HN 0.524 nan 8.270 nan 0.000 0.442 136 I N 2.493 123.052 120.570 -0.018 0.000 2.406 136 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 136 I C -0.098 175.996 176.117 -0.038 0.000 0.999 136 I CA -1.215 60.074 61.300 -0.018 0.000 1.124 136 I CB 2.305 40.293 38.000 -0.021 0.000 1.289 136 I HN 0.177 nan 8.210 nan 0.000 0.441 137 V N 6.294 126.202 119.914 -0.010 0.000 2.483 137 V HA 0.538 4.658 4.120 -0.000 0.000 0.297 137 V C -1.065 175.034 176.094 0.009 0.000 1.027 137 V CA -0.371 61.925 62.300 -0.007 0.000 0.855 137 V CB 1.789 33.653 31.823 0.069 0.000 0.995 137 V HN 0.678 nan 8.190 nan 0.000 0.424 138 N N 6.799 125.493 118.700 -0.010 0.000 2.419 138 N HA 0.501 5.240 4.740 -0.000 0.000 0.277 138 N C -0.651 174.868 175.510 0.016 0.000 1.006 138 N CA -0.455 52.594 53.050 -0.002 0.000 0.923 138 N CB 1.792 40.267 38.487 -0.021 0.000 1.140 138 N HN 0.606 nan 8.380 nan 0.000 0.488 139 I N 2.056 122.641 120.570 0.025 0.000 2.291 139 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 139 I C 1.089 177.211 176.117 0.009 0.000 1.064 139 I CA -0.507 60.815 61.300 0.036 0.000 1.269 139 I CB -0.309 37.723 38.000 0.052 0.000 1.418 139 I HN 0.458 nan 8.210 nan 0.000 0.485 140 A N 5.187 128.006 122.820 -0.001 0.000 3.699 140 A HA 0.811 5.130 4.320 -0.000 0.000 0.167 140 A C 0.274 177.838 177.584 -0.034 0.000 1.780 140 A CA -0.192 51.817 52.037 -0.047 0.000 1.483 140 A CB 0.735 19.708 19.000 -0.046 0.000 1.720 140 A HN 0.587 nan 8.150 nan 0.000 0.671 141 S N -3.332 112.345 115.700 -0.039 0.000 2.558 141 S HA 0.307 4.777 4.470 -0.000 0.000 0.277 141 S C 0.109 174.707 174.600 -0.004 0.000 1.143 141 S CA 0.068 58.276 58.200 0.013 0.000 0.865 141 S CB 1.115 64.360 63.200 0.075 0.000 1.102 141 S HN 1.003 nan 8.310 nan 0.000 0.454 142 V N 3.821 123.732 119.914 -0.005 0.000 2.594 142 V HA -0.054 4.066 4.120 -0.000 0.000 0.253 142 V C 2.206 178.290 176.094 -0.018 0.000 1.069 142 V CA 2.194 64.475 62.300 -0.033 0.000 1.082 142 V CB -0.147 31.623 31.823 -0.089 0.000 0.680 142 V HN 0.734 nan 8.190 nan 0.000 0.469 143 V N 0.530 120.456 119.914 0.021 0.000 2.594 143 V HA -0.157 3.963 4.120 -0.000 0.000 0.253 143 V C 2.466 178.584 176.094 0.040 0.000 1.069 143 V CA 1.939 64.279 62.300 0.067 0.000 1.082 143 V CB -0.730 31.202 31.823 0.183 0.000 0.680 143 V HN 0.640 nan 8.190 nan 0.000 0.469 144 G N -0.908 107.888 108.800 -0.006 0.000 2.471 144 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 144 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 144 G C 1.468 176.360 174.900 -0.014 0.000 1.125 144 G CA 1.199 46.279 45.100 -0.034 0.000 0.775 144 G HN 0.458 nan 8.290 nan 0.000 0.548 145 V N 0.845 120.755 119.914 -0.007 0.000 2.685 145 V HA -0.016 4.104 4.120 -0.000 0.000 0.244 145 V C 2.901 178.999 176.094 0.006 0.000 1.054 145 V CA 2.120 64.418 62.300 -0.003 0.000 1.076 145 V CB -0.019 31.800 31.823 -0.007 0.000 0.725 145 V HN 0.560 nan 8.190 nan 0.000 0.467 146 T N -2.945 111.616 114.554 0.012 0.000 2.990 146 T HA 0.488 4.838 4.350 -0.000 0.000 0.249 146 T C 1.102 175.823 174.700 0.035 0.000 1.039 146 T CA 0.603 62.715 62.100 0.020 0.000 1.036 146 T CB 0.639 69.516 68.868 0.016 0.000 0.994 146 T HN 1.105 nan 8.240 nan 0.000 0.489 147 G N 1.024 109.852 108.800 0.045 0.000 2.781 147 G HA2 0.088 4.048 3.960 -0.000 0.000 0.683 147 G HA3 0.088 4.048 3.960 -0.000 0.000 0.683 147 G C -0.887 174.062 174.900 0.083 0.000 1.390 147 G CA -0.422 44.717 45.100 0.064 0.000 0.850 147 G HN 0.816 nan 8.290 nan 0.000 0.557 148 N N 0.073 118.831 118.700 0.097 0.000 2.929 148 N HA 0.509 5.249 4.740 -0.000 0.000 0.245 148 N C -1.324 174.247 175.510 0.102 0.000 1.081 148 N CA -0.644 52.474 53.050 0.112 0.000 1.048 148 N CB 1.722 40.300 38.487 0.150 0.000 1.629 148 N HN 0.184 nan 8.380 nan 0.000 0.598 149 P HA -0.063 nan 4.420 nan 0.000 0.218 149 P C 1.012 178.354 177.300 0.070 0.000 1.152 149 P CA 1.402 64.544 63.100 0.070 0.000 0.857 149 P CB 0.166 31.901 31.700 0.058 0.000 0.787 150 G N -1.530 107.311 108.800 0.068 0.000 2.985 150 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.209 150 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.209 150 G C 0.699 175.643 174.900 0.073 0.000 1.165 150 G CA 0.057 45.191 45.100 0.056 0.000 0.776 150 G HN 0.340 nan 8.290 nan 0.000 0.541 151 Q N -0.328 119.535 119.800 0.105 0.000 2.227 151 Q HA 0.392 4.732 4.340 -0.000 0.000 0.332 151 Q C 1.519 177.625 176.000 0.176 0.000 0.878 151 Q CA -0.107 55.780 55.803 0.141 0.000 1.120 151 Q CB 1.261 30.100 28.738 0.168 0.000 1.315 151 Q HN 0.243 nan 8.270 nan 0.000 0.414 152 A N 1.935 124.864 122.820 0.182 0.000 1.892 152 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 152 A C 1.927 179.677 177.584 0.277 0.000 1.188 152 A CA 2.448 54.629 52.037 0.240 0.000 0.631 152 A CB -0.439 18.722 19.000 0.269 0.000 0.822 152 A HN 0.611 nan 8.150 nan 0.000 0.447 153 N N -1.465 117.374 118.700 0.233 0.000 2.142 153 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 153 N C 1.646 177.076 175.510 -0.133 0.000 1.023 153 N CA 1.980 54.965 53.050 -0.109 0.000 0.852 153 N CB -0.932 37.509 38.487 -0.078 0.000 0.998 153 N HN 0.546 nan 8.380 nan 0.000 0.424 154 Y N 1.268 121.514 120.300 -0.089 0.000 2.200 154 Y HA 0.003 4.552 4.550 -0.000 0.000 0.290 154 Y C 2.331 178.203 175.900 -0.046 0.000 1.137 154 Y CA 0.956 59.014 58.100 -0.071 0.000 1.163 154 Y CB -0.245 38.203 38.460 -0.019 0.000 0.988 154 Y HN -0.081 nan 8.280 nan 0.000 0.518 155 V N 0.185 120.140 119.914 0.067 0.000 2.295 155 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 155 V C 2.648 178.712 176.094 -0.051 0.000 1.049 155 V CA 1.873 64.178 62.300 0.008 0.000 1.024 155 V CB -1.566 30.310 31.823 0.088 0.000 0.648 155 V HN 0.529 nan 8.190 nan 0.000 0.447 156 A N -0.050 122.758 122.820 -0.020 0.000 1.908 156 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 156 A C 2.425 179.935 177.584 -0.123 0.000 1.181 156 A CA 2.335 54.359 52.037 -0.023 0.000 0.627 156 A CB -0.855 18.190 19.000 0.075 0.000 0.818 156 A HN 0.587 nan 8.150 nan 0.000 0.445 157 A N -0.529 122.154 122.820 -0.228 0.000 1.877 157 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 157 A C 2.075 179.525 177.584 -0.222 0.000 1.186 157 A CA 1.879 53.770 52.037 -0.244 0.000 0.620 157 A CB -0.332 18.496 19.000 -0.286 0.000 0.822 157 A HN 0.336 nan 8.150 nan 0.000 0.443 158 K N -0.029 120.190 120.400 -0.302 0.000 2.155 158 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 158 K C 2.193 178.705 176.600 -0.146 0.000 1.052 158 K CA 1.202 57.329 56.287 -0.268 0.000 0.948 158 K CB -0.946 31.321 32.500 -0.389 0.000 0.728 158 K HN 0.438 nan 8.250 nan 0.000 0.448 159 A N 1.155 123.908 122.820 -0.111 0.000 1.902 159 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 159 A C 2.479 180.031 177.584 -0.053 0.000 1.181 159 A CA 2.106 54.107 52.037 -0.059 0.000 0.623 159 A CB -1.177 17.805 19.000 -0.031 0.000 0.818 159 A HN 0.354 nan 8.150 nan 0.000 0.443 160 G N -0.459 108.303 108.800 -0.062 0.000 2.446 160 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 160 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 160 G C 1.523 176.394 174.900 -0.048 0.000 1.168 160 G CA 1.312 46.382 45.100 -0.050 0.000 0.771 160 G HN 0.332 nan 8.290 nan 0.000 0.551 161 V N 1.151 121.026 119.914 -0.064 0.000 2.332 161 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 161 V C 2.795 178.864 176.094 -0.042 0.000 1.055 161 V CA 1.647 63.916 62.300 -0.051 0.000 1.038 161 V CB -0.368 31.414 31.823 -0.068 0.000 0.651 161 V HN 0.415 nan 8.190 nan 0.000 0.450 162 I N 0.503 121.044 120.570 -0.047 0.000 2.286 162 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 162 I C 2.514 178.611 176.117 -0.034 0.000 1.115 162 I CA 1.666 62.942 61.300 -0.040 0.000 1.392 162 I CB -0.786 37.192 38.000 -0.036 0.000 1.065 162 I HN 0.411 nan 8.210 nan 0.000 0.418 163 G N 0.729 109.512 108.800 -0.029 0.000 2.394 163 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 163 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 163 G C 1.603 176.491 174.900 -0.019 0.000 1.165 163 G CA 0.223 45.309 45.100 -0.023 0.000 0.784 163 G HN 0.215 nan 8.290 nan 0.000 0.535 164 L N 1.345 122.559 121.223 -0.015 0.000 2.083 164 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 164 L C 2.845 179.713 176.870 -0.004 0.000 1.083 164 L CA 2.325 57.166 54.840 0.002 0.000 0.752 164 L CB -1.043 41.027 42.059 0.019 0.000 0.899 164 L HN 0.180 nan 8.230 nan 0.000 0.433 165 T N -0.425 114.115 114.554 -0.023 0.000 2.699 165 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 165 T C 1.880 176.552 174.700 -0.048 0.000 1.036 165 T CA 1.929 64.004 62.100 -0.042 0.000 1.147 165 T CB -0.128 68.703 68.868 -0.061 0.000 0.862 165 T HN 0.391 nan 8.240 nan 0.000 0.446 166 K N 0.323 120.698 120.400 -0.041 0.000 2.062 166 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 166 K C 2.691 179.273 176.600 -0.030 0.000 1.051 166 K CA 1.271 57.533 56.287 -0.041 0.000 0.941 166 K CB -0.331 32.148 32.500 -0.035 0.000 0.719 166 K HN 0.175 nan 8.250 nan 0.000 0.440 167 T N 1.012 115.555 114.554 -0.018 0.000 2.684 167 T HA -0.148 4.201 4.350 -0.000 0.000 0.267 167 T C 2.070 176.766 174.700 -0.006 0.000 1.036 167 T CA 1.805 63.901 62.100 -0.007 0.000 1.148 167 T CB -0.239 68.632 68.868 0.006 0.000 0.863 167 T HN 0.154 nan 8.240 nan 0.000 0.436 168 S N 1.439 117.135 115.700 -0.005 0.000 2.356 168 S HA -0.074 4.396 4.470 -0.000 0.000 0.223 168 S C 2.600 177.186 174.600 -0.024 0.000 1.032 168 S CA 1.007 59.203 58.200 -0.008 0.000 1.005 168 S CB -0.717 62.478 63.200 -0.008 0.000 0.867 168 S HN 0.601 nan 8.310 nan 0.000 0.449 169 A N 1.893 124.689 122.820 -0.040 0.000 1.892 169 A HA -0.230 4.089 4.320 -0.000 0.000 0.218 169 A C 2.081 179.639 177.584 -0.043 0.000 1.188 169 A CA 1.890 53.894 52.037 -0.055 0.000 0.631 169 A CB -0.535 18.420 19.000 -0.076 0.000 0.822 169 A HN 0.485 nan 8.150 nan 0.000 0.447 170 K N -0.757 119.622 120.400 -0.035 0.000 2.103 170 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 170 K C 1.981 178.569 176.600 -0.019 0.000 1.052 170 K CA 1.385 57.655 56.287 -0.028 0.000 0.945 170 K CB -0.127 32.359 32.500 -0.024 0.000 0.722 170 K HN 0.608 nan 8.250 nan 0.000 0.443 171 E N 0.114 120.305 120.200 -0.014 0.000 2.152 171 E HA -0.099 4.250 4.350 -0.000 0.000 0.192 171 E C 1.206 177.799 176.600 -0.011 0.000 0.983 171 E CA 0.645 57.040 56.400 -0.009 0.000 0.818 171 E CB 0.270 29.970 29.700 -0.001 0.000 0.758 171 E HN 0.068 nan 8.360 nan 0.000 0.467 172 L N -0.409 120.806 121.223 -0.014 0.000 2.616 172 L HA 0.221 4.561 4.340 -0.000 0.000 0.229 172 L C 1.948 178.812 176.870 -0.010 0.000 1.110 172 L CA 0.400 55.233 54.840 -0.012 0.000 0.884 172 L CB -0.471 41.581 42.059 -0.011 0.000 1.115 172 L HN -0.039 nan 8.230 nan 0.000 0.481 173 A N 0.099 122.910 122.820 -0.016 0.000 1.948 173 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 173 A C 2.440 180.024 177.584 -0.001 0.000 1.177 173 A CA 2.152 54.181 52.037 -0.014 0.000 0.636 173 A CB -0.662 18.323 19.000 -0.024 0.000 0.815 173 A HN 0.528 nan 8.150 nan 0.000 0.449 174 S N -1.160 114.538 115.700 -0.003 0.000 2.447 174 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 174 S C 1.473 176.073 174.600 0.000 0.000 1.006 174 S CA 0.819 59.020 58.200 0.001 0.000 0.957 174 S CB -0.173 63.026 63.200 -0.003 0.000 0.773 174 S HN 0.456 nan 8.310 nan 0.000 0.507 175 R N 1.655 122.154 120.500 -0.002 0.000 2.466 175 R HA 0.276 4.616 4.340 -0.000 0.000 0.279 175 R C -0.212 176.094 176.300 0.009 0.000 0.976 175 R CA -0.076 56.021 56.100 -0.004 0.000 1.081 175 R CB -0.975 29.318 30.300 -0.012 0.000 1.215 175 R HN 0.463 nan 8.270 nan 0.000 0.546 176 N N 0.638 119.350 118.700 0.020 0.000 2.754 176 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 176 N C -0.576 174.965 175.510 0.051 0.000 1.093 176 N CA 0.821 53.895 53.050 0.041 0.000 0.699 176 N CB -1.643 36.878 38.487 0.057 0.000 1.016 176 N HN 0.314 nan 8.380 nan 0.000 0.552 177 I N 0.678 121.265 120.570 0.029 0.000 2.354 177 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 177 I C 0.935 177.048 176.117 -0.006 0.000 0.989 177 I CA -0.583 60.731 61.300 0.023 0.000 1.188 177 I CB 1.776 39.788 38.000 0.020 0.000 1.342 177 I HN 0.065 nan 8.210 nan 0.000 0.457 178 T N 3.355 117.898 114.554 -0.018 0.000 2.902 178 T HA 0.765 5.115 4.350 -0.000 0.000 0.283 178 T C -0.514 174.138 174.700 -0.081 0.000 1.009 178 T CA -0.672 61.393 62.100 -0.058 0.000 1.051 178 T CB 1.721 70.547 68.868 -0.070 0.000 0.999 178 T HN 0.248 nan 8.240 nan 0.000 0.474 179 V N 3.681 123.526 119.914 -0.116 0.000 2.569 179 V HA 0.581 4.700 4.120 -0.000 0.000 0.301 179 V C -0.714 175.255 176.094 -0.209 0.000 1.044 179 V CA -0.912 61.311 62.300 -0.129 0.000 0.874 179 V CB 1.526 33.300 31.823 -0.081 0.000 1.002 179 V HN 0.992 nan 8.190 nan 0.000 0.424 180 N N 1.981 120.506 118.700 -0.292 0.000 2.647 180 N HA 0.855 5.595 4.740 -0.000 0.000 0.266 180 N C -0.896 174.430 175.510 -0.306 0.000 1.373 180 N CA -0.466 52.311 53.050 -0.455 0.000 0.807 180 N CB 2.800 40.626 38.487 -1.102 0.000 1.513 180 N HN 0.794 nan 8.380 nan 0.000 0.505 181 A N 0.739 123.416 122.820 -0.238 0.000 2.386 181 A HA 0.756 5.076 4.320 -0.000 0.000 0.311 181 A C -0.831 176.787 177.584 0.057 0.000 1.068 181 A CA -0.505 51.492 52.037 -0.066 0.000 0.743 181 A CB 0.752 19.725 19.000 -0.046 0.000 1.258 181 A HN 0.567 nan 8.150 nan 0.000 0.429 182 I N 1.575 122.215 120.570 0.117 0.000 2.354 182 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 182 I C 0.528 176.696 176.117 0.085 0.000 0.989 182 I CA -0.147 61.249 61.300 0.161 0.000 1.188 182 I CB 2.058 40.173 38.000 0.191 0.000 1.342 182 I HN 0.697 nan 8.210 nan 0.000 0.457 183 A N 8.448 131.311 122.820 0.071 0.000 2.412 183 A HA 0.670 4.990 4.320 -0.000 0.000 0.334 183 A C -2.575 175.029 177.584 0.034 0.000 1.419 183 A CA -1.584 50.475 52.037 0.037 0.000 0.930 183 A CB -0.266 18.745 19.000 0.018 0.000 1.149 183 A HN 0.323 nan 8.150 nan 0.000 0.515 184 P HA 0.245 nan 4.420 nan 0.000 0.269 184 P C 0.908 178.213 177.300 0.007 0.000 1.215 184 P CA 0.302 63.428 63.100 0.045 0.000 0.780 184 P CB 1.162 32.907 31.700 0.076 0.000 0.898 185 G N 1.097 109.883 108.800 -0.024 0.000 3.137 185 G HA2 0.275 4.235 3.960 -0.000 0.000 0.163 185 G HA3 0.275 4.235 3.960 -0.000 0.000 0.163 185 G C -0.886 173.991 174.900 -0.038 0.000 1.602 185 G CA -0.226 44.776 45.100 -0.163 0.000 1.067 185 G HN 0.319 nan 8.290 nan 0.000 0.568 186 F N 1.345 121.380 119.950 0.142 0.000 2.375 186 F HA 0.455 4.982 4.527 -0.000 0.000 0.362 186 F C 0.120 176.015 175.800 0.159 0.000 1.129 186 F CA -1.371 56.720 58.000 0.152 0.000 1.154 186 F CB 0.711 39.889 39.000 0.297 0.000 1.205 186 F HN -0.132 nan 8.300 nan 0.000 0.513 187 I N 2.711 123.425 120.570 0.240 0.000 2.412 187 I HA 0.317 4.487 4.170 -0.000 0.000 0.296 187 I C 1.282 177.423 176.117 0.041 0.000 0.987 187 I CA -0.666 60.721 61.300 0.145 0.000 1.180 187 I CB 1.154 39.218 38.000 0.105 0.000 1.340 187 I HN 0.591 nan 8.210 nan 0.000 0.455 188 A N 4.864 127.709 122.820 0.042 0.000 1.892 188 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 188 A C 2.173 179.726 177.584 -0.052 0.000 1.188 188 A CA 2.819 54.836 52.037 -0.033 0.000 0.631 188 A CB -1.043 17.978 19.000 0.035 0.000 0.822 188 A HN 0.852 nan 8.150 nan 0.000 0.447 189 T N -2.073 112.474 114.554 -0.012 0.000 2.759 189 T HA -0.169 4.180 4.350 -0.000 0.000 0.269 189 T C 0.961 175.642 174.700 -0.031 0.000 1.042 189 T CA 1.618 63.709 62.100 -0.015 0.000 1.140 189 T CB -0.542 68.330 68.868 0.006 0.000 0.864 189 T HN 0.394 nan 8.240 nan 0.000 0.455 190 D N 0.899 121.282 120.400 -0.029 0.000 2.324 190 D HA 0.206 4.846 4.640 -0.000 0.000 0.235 190 D C 0.563 176.803 176.300 -0.100 0.000 1.095 190 D CA 0.410 54.386 54.000 -0.039 0.000 0.871 190 D CB -0.078 40.726 40.800 0.007 0.000 0.906 190 D HN 0.535 nan 8.370 nan 0.000 0.522 191 M N -0.900 118.616 119.600 -0.140 0.000 3.181 191 M HA 0.084 4.564 4.480 -0.000 0.000 0.422 191 M C 1.091 177.293 176.300 -0.163 0.000 1.481 191 M CA -0.069 55.107 55.300 -0.208 0.000 0.783 191 M CB 1.118 33.495 32.600 -0.372 0.000 1.437 191 M HN -0.295 nan 8.290 nan 0.000 0.505 192 T N -0.258 114.231 114.554 -0.108 0.000 2.746 192 T HA -0.158 4.191 4.350 -0.000 0.000 0.267 192 T C 1.265 175.916 174.700 -0.081 0.000 1.039 192 T CA 2.070 64.122 62.100 -0.080 0.000 1.142 192 T CB -0.120 68.715 68.868 -0.055 0.000 0.866 192 T HN 0.593 nan 8.240 nan 0.000 0.444 193 D N 1.734 122.081 120.400 -0.087 0.000 2.240 193 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 193 D C 0.537 176.778 176.300 -0.097 0.000 1.018 193 D CA 1.108 55.056 54.000 -0.086 0.000 0.887 193 D CB -0.598 40.146 40.800 -0.094 0.000 1.087 193 D HN 0.123 nan 8.370 nan 0.000 0.464 194 V N 1.749 121.585 119.914 -0.130 0.000 2.747 194 V HA -0.096 4.024 4.120 -0.000 0.000 0.240 194 V C 0.731 176.761 176.094 -0.107 0.000 1.001 194 V CA 0.176 62.396 62.300 -0.133 0.000 1.214 194 V CB -0.664 31.042 31.823 -0.196 0.000 1.074 194 V HN 0.355 nan 8.190 nan 0.000 0.481 195 L N 3.749 124.927 121.223 -0.075 0.000 2.998 195 L HA 0.461 4.801 4.340 -0.000 0.000 0.234 195 L C -0.010 176.835 176.870 -0.042 0.000 1.350 195 L CA 0.655 55.462 54.840 -0.054 0.000 1.202 195 L CB -0.448 41.585 42.059 -0.043 0.000 1.583 195 L HN 0.635 nan 8.230 nan 0.000 0.456 196 D N -1.443 118.929 120.400 -0.046 0.000 2.787 196 D HA 0.261 4.901 4.640 -0.000 0.000 0.246 196 D C 0.828 177.117 176.300 -0.019 0.000 1.150 196 D CA -0.252 53.729 54.000 -0.030 0.000 0.864 196 D CB 1.596 42.377 40.800 -0.032 0.000 1.481 196 D HN 0.105 nan 8.370 nan 0.000 0.509 197 E N 1.433 121.630 120.200 -0.005 0.000 2.208 197 E HA -0.022 4.327 4.350 -0.000 0.000 0.193 197 E C 1.080 177.689 176.600 0.016 0.000 0.988 197 E CA 0.671 57.078 56.400 0.010 0.000 0.828 197 E CB 0.032 29.738 29.700 0.011 0.000 0.763 197 E HN 0.414 nan 8.360 nan 0.000 0.478 198 N N -0.227 118.477 118.700 0.006 0.000 2.368 198 N HA 0.058 4.798 4.740 -0.000 0.000 0.176 198 N C 1.433 176.948 175.510 0.008 0.000 1.021 198 N CA 0.376 53.431 53.050 0.009 0.000 0.888 198 N CB 0.204 38.694 38.487 0.004 0.000 0.995 198 N HN 0.031 nan 8.380 nan 0.000 0.437 199 I N 0.780 121.346 120.570 -0.006 0.000 2.142 199 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 199 I C 2.128 178.240 176.117 -0.008 0.000 1.078 199 I CA 1.118 62.406 61.300 -0.021 0.000 1.343 199 I CB -0.187 37.780 38.000 -0.055 0.000 1.046 199 I HN 0.095 nan 8.210 nan 0.000 0.405 200 K N 0.904 121.307 120.400 0.006 0.000 2.032 200 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 200 K C 2.287 178.982 176.600 0.159 0.000 1.048 200 K CA 1.596 57.947 56.287 0.107 0.000 0.927 200 K CB -0.338 32.231 32.500 0.115 0.000 0.712 200 K HN 0.332 nan 8.250 nan 0.000 0.441 201 A N 1.580 124.450 122.820 0.083 0.000 1.917 201 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 201 A C 1.962 179.574 177.584 0.046 0.000 1.182 201 A CA 1.690 53.759 52.037 0.052 0.000 0.633 201 A CB -0.295 18.724 19.000 0.031 0.000 0.819 201 A HN 0.221 nan 8.150 nan 0.000 0.448 202 E N -0.777 119.454 120.200 0.052 0.000 2.122 202 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 202 E C 2.135 178.788 176.600 0.090 0.000 0.977 202 E CA 0.905 57.337 56.400 0.054 0.000 0.820 202 E CB -0.339 29.387 29.700 0.044 0.000 0.770 202 E HN 0.737 nan 8.360 nan 0.000 0.462 203 M N 0.309 119.979 119.600 0.115 0.000 2.080 203 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 203 M C 2.334 178.778 176.300 0.239 0.000 1.068 203 M CA 1.213 56.648 55.300 0.224 0.000 1.109 203 M CB -0.364 32.289 32.600 0.089 0.000 1.342 203 M HN 0.058 nan 8.290 nan 0.000 0.405 204 L N 0.540 121.819 121.223 0.093 0.000 2.083 204 L HA -0.171 4.168 4.340 -0.000 0.000 0.209 204 L C 2.248 179.086 176.870 -0.053 0.000 1.083 204 L CA 1.852 56.612 54.840 -0.133 0.000 0.752 204 L CB -0.550 41.356 42.059 -0.255 0.000 0.899 204 L HN 0.179 nan 8.230 nan 0.000 0.433 205 K N -1.217 119.185 120.400 0.003 0.000 2.209 205 K HA -0.150 4.169 4.320 -0.000 0.000 0.204 205 K C 1.761 178.376 176.600 0.025 0.000 1.048 205 K CA 0.851 57.143 56.287 0.009 0.000 0.940 205 K CB -0.207 32.306 32.500 0.021 0.000 0.729 205 K HN 0.198 nan 8.250 nan 0.000 0.451 206 L N 0.704 121.966 121.223 0.065 0.000 2.465 206 L HA 0.014 4.353 4.340 -0.000 0.000 0.224 206 L C 0.768 177.659 176.870 0.036 0.000 1.145 206 L CA 1.117 56.000 54.840 0.071 0.000 0.834 206 L CB -0.215 41.928 42.059 0.139 0.000 0.944 206 L HN 0.057 nan 8.230 nan 0.000 0.451 207 I N 0.030 120.611 120.570 0.019 0.000 2.328 207 I HA 0.168 4.337 4.170 -0.000 0.000 0.287 207 I C -1.290 174.809 176.117 -0.030 0.000 1.012 207 I CA -1.570 59.723 61.300 -0.012 0.000 1.195 207 I CB 1.410 39.396 38.000 -0.023 0.000 1.350 207 I HN -0.118 nan 8.210 nan 0.000 0.464 208 P HA -0.184 nan 4.420 nan 0.000 0.218 208 P C 1.485 178.766 177.300 -0.032 0.000 1.148 208 P CA 0.979 64.063 63.100 -0.025 0.000 0.822 208 P CB 0.292 31.979 31.700 -0.020 0.000 0.784 209 A N 0.262 123.061 122.820 -0.036 0.000 2.070 209 A HA 0.155 4.475 4.320 -0.000 0.000 0.220 209 A C 1.503 179.052 177.584 -0.058 0.000 1.159 209 A CA 1.395 53.409 52.037 -0.039 0.000 0.656 209 A CB -1.422 17.559 19.000 -0.032 0.000 0.800 209 A HN 0.209 nan 8.150 nan 0.000 0.453 210 A N -1.833 120.939 122.820 -0.079 0.000 2.905 210 A HA -0.157 4.163 4.320 -0.000 0.000 0.260 210 A C 0.253 177.735 177.584 -0.169 0.000 1.398 210 A CA 1.521 53.492 52.037 -0.111 0.000 0.840 210 A CB -2.446 16.509 19.000 -0.074 0.000 1.059 210 A HN 1.737 nan 8.150 nan 0.000 0.647 211 Q N -2.015 117.662 119.800 -0.206 0.000 2.527 211 Q HA 0.749 5.089 4.340 -0.000 0.000 0.280 211 Q C -0.602 175.261 176.000 -0.229 0.000 0.977 211 Q CA -1.090 54.567 55.803 -0.244 0.000 0.837 211 Q CB 0.861 29.546 28.738 -0.089 0.000 1.454 211 Q HN 0.515 nan 8.270 nan 0.000 0.387 212 F N 0.673 120.661 119.950 0.062 0.000 2.406 212 F HA 0.574 5.101 4.527 -0.000 0.000 0.327 212 F C 1.418 177.255 175.800 0.061 0.000 1.153 212 F CA 0.444 58.496 58.000 0.086 0.000 1.218 212 F CB 0.885 39.934 39.000 0.083 0.000 1.215 212 F HN 0.767 nan 8.300 nan 0.000 0.570 213 G N 0.500 109.467 108.800 0.279 0.000 2.588 213 G HA2 0.466 4.426 3.960 -0.000 0.000 0.281 213 G HA3 0.466 4.426 3.960 -0.000 0.000 0.281 213 G C -1.136 173.844 174.900 0.133 0.000 1.236 213 G CA -0.596 44.597 45.100 0.154 0.000 0.969 213 G HN 0.719 nan 8.290 nan 0.000 0.504 214 E N -1.581 118.670 120.200 0.085 0.000 2.336 214 E HA 0.592 4.942 4.350 -0.000 0.000 0.267 214 E C 0.793 177.424 176.600 0.052 0.000 0.906 214 E CA -0.483 55.956 56.400 0.065 0.000 0.781 214 E CB 1.793 31.523 29.700 0.050 0.000 1.261 214 E HN 0.397 nan 8.360 nan 0.000 0.436 215 A N 1.260 124.106 122.820 0.043 0.000 1.940 215 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 215 A C 2.087 179.691 177.584 0.034 0.000 1.176 215 A CA 2.013 54.074 52.037 0.039 0.000 0.631 215 A CB -0.689 18.330 19.000 0.032 0.000 0.814 215 A HN 0.646 nan 8.150 nan 0.000 0.446 216 Q N 0.380 120.196 119.800 0.028 0.000 2.226 216 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 216 Q C 1.229 177.239 176.000 0.017 0.000 0.975 216 Q CA 1.886 57.701 55.803 0.020 0.000 0.866 216 Q CB -0.377 28.370 28.738 0.015 0.000 0.915 216 Q HN 0.647 nan 8.270 nan 0.000 0.440 217 D N -0.452 119.960 120.400 0.021 0.000 2.144 217 D HA -0.148 4.491 4.640 -0.000 0.000 0.199 217 D C 1.565 177.873 176.300 0.015 0.000 0.984 217 D CA 0.986 54.993 54.000 0.013 0.000 0.834 217 D CB 0.044 40.857 40.800 0.021 0.000 0.955 217 D HN 0.312 nan 8.370 nan 0.000 0.465 218 I N 1.165 121.754 120.570 0.031 0.000 2.233 218 I HA -0.106 4.064 4.170 -0.000 0.000 0.243 218 I C 2.581 178.724 176.117 0.043 0.000 1.093 218 I CA 0.456 61.782 61.300 0.043 0.000 1.380 218 I CB -1.486 36.547 38.000 0.055 0.000 1.067 218 I HN -0.140 nan 8.210 nan 0.000 0.413 219 A N 1.274 124.115 122.820 0.036 0.000 1.917 219 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 219 A C 2.205 179.807 177.584 0.030 0.000 1.182 219 A CA 2.020 54.078 52.037 0.035 0.000 0.633 219 A CB -0.984 18.032 19.000 0.027 0.000 0.819 219 A HN 0.478 nan 8.150 nan 0.000 0.448 220 N N -0.069 118.640 118.700 0.014 0.000 2.069 220 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 220 N C 1.967 177.475 175.510 -0.004 0.000 1.031 220 N CA 1.583 54.632 53.050 -0.001 0.000 0.852 220 N CB -0.238 38.234 38.487 -0.024 0.000 1.018 220 N HN 0.497 nan 8.380 nan 0.000 0.423 221 A N 0.639 123.448 122.820 -0.018 0.000 1.929 221 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 221 A C 2.498 180.083 177.584 0.001 0.000 1.176 221 A CA 0.805 52.806 52.037 -0.060 0.000 0.628 221 A CB -0.568 18.402 19.000 -0.050 0.000 0.816 221 A HN 0.106 nan 8.150 nan 0.000 0.444 222 V N -0.267 119.698 119.914 0.084 0.000 2.295 222 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 222 V C 2.743 178.909 176.094 0.121 0.000 1.049 222 V CA 2.520 64.909 62.300 0.148 0.000 1.024 222 V CB -1.173 30.716 31.823 0.111 0.000 0.648 222 V HN 0.581 nan 8.190 nan 0.000 0.447 223 T N 0.051 114.652 114.554 0.078 0.000 2.788 223 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 223 T C 1.636 176.380 174.700 0.074 0.000 1.044 223 T CA 1.935 64.073 62.100 0.063 0.000 1.139 223 T CB -0.378 68.518 68.868 0.046 0.000 0.867 223 T HN 0.498 nan 8.240 nan 0.000 0.454 224 F N 1.025 120.920 119.950 -0.091 0.000 2.102 224 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 224 F C 1.742 177.503 175.800 -0.065 0.000 1.105 224 F CA 1.050 58.965 58.000 -0.140 0.000 1.239 224 F CB -0.653 38.177 39.000 -0.283 0.000 0.991 224 F HN 0.188 nan 8.300 nan 0.000 0.474 225 F N 0.185 120.060 119.950 -0.125 0.000 2.234 225 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 225 F C 2.531 178.234 175.800 -0.161 0.000 1.087 225 F CA 0.532 58.407 58.000 -0.207 0.000 1.340 225 F CB -0.628 38.349 39.000 -0.039 0.000 1.031 225 F HN 0.094 nan 8.300 nan 0.000 0.500 226 A N -0.284 122.588 122.820 0.088 0.000 2.119 226 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 226 A C 1.333 178.902 177.584 -0.025 0.000 1.153 226 A CA 0.794 52.848 52.037 0.029 0.000 0.692 226 A CB -0.806 18.212 19.000 0.030 0.000 0.799 226 A HN 0.303 nan 8.150 nan 0.000 0.458 227 S N -0.504 115.158 115.700 -0.062 0.000 2.617 227 S HA 0.244 4.713 4.470 -0.000 0.000 0.269 227 S C 0.237 174.787 174.600 -0.083 0.000 1.292 227 S CA -0.192 57.964 58.200 -0.072 0.000 1.010 227 S CB 0.895 64.051 63.200 -0.073 0.000 0.944 227 S HN 0.256 nan 8.310 nan 0.000 0.536 228 D N 1.250 121.614 120.400 -0.061 0.000 2.221 228 D HA -0.086 4.553 4.640 -0.000 0.000 0.204 228 D C 1.809 178.083 176.300 -0.042 0.000 0.982 228 D CA 1.376 55.348 54.000 -0.046 0.000 0.857 228 D CB -0.250 40.528 40.800 -0.037 0.000 0.934 228 D HN 0.652 nan 8.370 nan 0.000 0.475 229 Q N -0.059 119.708 119.800 -0.056 0.000 2.230 229 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 229 Q C 1.692 177.653 176.000 -0.064 0.000 0.963 229 Q CA 0.864 56.645 55.803 -0.038 0.000 0.866 229 Q CB -0.044 28.689 28.738 -0.009 0.000 0.931 229 Q HN 0.205 nan 8.270 nan 0.000 0.452 230 S N 0.425 116.020 115.700 -0.176 0.000 2.803 230 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 230 S C 1.283 175.859 174.600 -0.041 0.000 0.953 230 S CA -0.226 57.846 58.200 -0.215 0.000 0.983 230 S CB -0.239 62.612 63.200 -0.582 0.000 0.784 230 S HN 0.402 nan 8.310 nan 0.000 0.498 231 K N -0.208 120.197 120.400 0.007 0.000 2.218 231 K HA -0.197 4.122 4.320 -0.000 0.000 0.205 231 K C 1.190 177.870 176.600 0.133 0.000 1.046 231 K CA 1.270 57.591 56.287 0.055 0.000 0.933 231 K CB -0.581 31.956 32.500 0.061 0.000 0.728 231 K HN 0.501 nan 8.250 nan 0.000 0.454 232 Y N 1.616 121.913 120.300 -0.003 0.000 2.470 232 Y HA 0.342 4.892 4.550 -0.000 0.000 0.284 232 Y C -0.120 175.793 175.900 0.022 0.000 1.188 232 Y CA -1.145 56.961 58.100 0.011 0.000 1.269 232 Y CB 0.238 38.710 38.460 0.020 0.000 1.094 232 Y HN -0.063 nan 8.280 nan 0.000 0.518 233 I N 0.456 121.038 120.570 0.020 0.000 2.355 233 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 233 I C -0.034 176.024 176.117 -0.098 0.000 0.999 233 I CA -0.321 60.975 61.300 -0.008 0.000 1.163 233 I CB 1.586 39.678 38.000 0.153 0.000 1.316 233 I HN -0.149 nan 8.210 nan 0.000 0.454 234 T N 3.430 117.896 114.554 -0.146 0.000 2.923 234 T HA 0.550 4.900 4.350 -0.000 0.000 0.311 234 T C 0.440 175.049 174.700 -0.151 0.000 1.183 234 T CA 0.316 62.318 62.100 -0.163 0.000 1.020 234 T CB 1.566 70.353 68.868 -0.136 0.000 1.165 234 T HN 0.952 nan 8.240 nan 0.000 0.482 235 G N 2.627 111.333 108.800 -0.156 0.000 2.153 235 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.252 235 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.252 235 G C -0.069 174.763 174.900 -0.112 0.000 0.994 235 G CA 0.220 45.248 45.100 -0.120 0.000 0.698 235 G HN 0.690 nan 8.290 nan 0.000 0.521 236 Q N 0.089 119.799 119.800 -0.150 0.000 2.226 236 Q HA 0.671 5.011 4.340 -0.000 0.000 0.256 236 Q C -0.158 175.784 176.000 -0.098 0.000 0.962 236 Q CA -0.092 55.656 55.803 -0.093 0.000 0.887 236 Q CB 1.631 30.349 28.738 -0.033 0.000 1.282 236 Q HN 0.209 nan 8.270 nan 0.000 0.449 237 T N 1.949 116.499 114.554 -0.007 0.000 2.809 237 T HA 0.456 4.805 4.350 -0.000 0.000 0.284 237 T C -0.803 173.959 174.700 0.104 0.000 0.992 237 T CA -0.520 61.598 62.100 0.030 0.000 0.957 237 T CB 0.734 69.608 68.868 0.010 0.000 0.942 237 T HN 0.263 nan 8.240 nan 0.000 0.439 238 L N 4.443 125.776 121.223 0.183 0.000 2.298 238 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 238 L C -0.664 176.272 176.870 0.110 0.000 1.013 238 L CA -0.638 54.313 54.840 0.185 0.000 0.824 238 L CB 0.856 43.093 42.059 0.298 0.000 1.221 238 L HN 0.411 nan 8.230 nan 0.000 0.418 239 N N 4.207 122.943 118.700 0.058 0.000 2.442 239 N HA 0.240 4.979 4.740 -0.000 0.000 0.265 239 N C -0.867 174.653 175.510 0.016 0.000 1.138 239 N CA -0.130 52.935 53.050 0.027 0.000 0.956 239 N CB 1.528 40.017 38.487 0.003 0.000 1.067 239 N HN 0.365 nan 8.380 nan 0.000 0.474 240 V N 2.720 122.644 119.914 0.016 0.000 2.250 240 V HA 0.226 4.346 4.120 -0.000 0.000 0.268 240 V C -0.051 176.044 176.094 0.002 0.000 1.043 240 V CA -0.510 61.795 62.300 0.008 0.000 0.814 240 V CB 0.504 32.338 31.823 0.019 0.000 1.072 240 V HN 0.738 nan 8.190 nan 0.000 0.451 241 D N 2.038 122.430 120.400 -0.013 0.000 2.640 241 D HA 0.145 4.784 4.640 -0.000 0.000 0.282 241 D C 1.169 177.452 176.300 -0.028 0.000 1.558 241 D CA 0.364 54.344 54.000 -0.034 0.000 0.820 241 D CB 0.163 40.916 40.800 -0.078 0.000 1.243 241 D HN 0.675 nan 8.370 nan 0.000 0.456 242 G N 0.372 109.163 108.800 -0.014 0.000 2.168 242 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.257 242 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.257 242 G C 1.259 176.144 174.900 -0.024 0.000 0.997 242 G CA 0.845 45.936 45.100 -0.015 0.000 0.708 242 G HN 1.522 nan 8.290 nan 0.000 0.520 243 G N -1.382 107.401 108.800 -0.028 0.000 2.141 243 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 243 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 243 G C 1.004 175.885 174.900 -0.031 0.000 0.984 243 G CA 1.337 46.421 45.100 -0.026 0.000 0.660 243 G HN 1.322 nan 8.290 nan 0.000 0.525 244 M N -0.141 119.431 119.600 -0.047 0.000 2.086 244 M HA 0.147 4.627 4.480 -0.000 0.000 0.261 244 M C 0.664 176.934 176.300 -0.052 0.000 1.067 244 M CA 1.858 57.122 55.300 -0.060 0.000 1.116 244 M CB 0.170 32.694 32.600 -0.126 0.000 1.348 244 M HN 0.131 nan 8.290 nan 0.000 0.407 245 V N 2.040 121.921 119.914 -0.054 0.000 2.326 245 V HA 0.348 4.468 4.120 -0.000 0.000 0.281 245 V C -0.202 175.879 176.094 -0.022 0.000 1.015 245 V CA -0.359 61.919 62.300 -0.036 0.000 0.823 245 V CB 1.064 32.861 31.823 -0.043 0.000 1.009 245 V HN 0.362 nan 8.190 nan 0.000 0.436 246 M N 0.000 119.591 119.600 -0.014 0.000 2.572 246 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 246 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 246 M CB 0.000 32.596 32.600 -0.008 0.000 1.302 246 M HN 0.000 nan 8.290 nan 0.000 0.411