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 1i52_1_A DATA FIRST_RESID 5 DATA SEQUENCE HLDVCAVVPA AGFGRRMQTE CPKQYLSIGN QTILEHSVHA LLAHPRVKRV DATA SEQUENCE VIAISPGDSR FAQLPLANHP QITVVDGGDE RADSVLAGLK AAGDAQWVLV DATA SEQUENCE HDAARPCLHQ DDLARLLALS ETSRTGGILA APVRDTMKRA EPGKNAIAHT DATA SEQUENCE VDRNGLWHAL TPQFFPRELL HDCLTRALNE GATITDEASA LEYCGFHPQL DATA SEQUENCE VEGRADNIKV TRPEDLALAE FYLTR 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.379 175.328 0.085 0.000 0.993 5 H CA 0.000 56.097 56.048 0.082 0.000 1.023 5 H CB 0.000 29.802 29.762 0.067 0.000 1.292 6 L N 1.482 122.502 121.223 -0.338 0.000 2.599 6 L HA 0.200 4.541 4.340 0.001 0.000 0.230 6 L C -0.247 176.538 176.870 -0.142 0.000 1.141 6 L CA 0.235 54.863 54.840 -0.354 0.000 0.877 6 L CB -0.187 41.773 42.059 -0.164 0.000 1.009 6 L HN 0.217 nan 8.230 nan 0.000 0.447 7 D N 0.372 120.741 120.400 -0.053 0.000 2.383 7 D HA 0.235 4.876 4.640 0.001 0.000 0.252 7 D C -0.267 176.070 176.300 0.062 0.000 1.166 7 D CA 0.409 54.419 54.000 0.017 0.000 0.879 7 D CB 1.757 42.582 40.800 0.041 0.000 1.164 7 D HN -0.252 nan 8.370 nan 0.000 0.462 8 V N 2.398 122.356 119.914 0.074 0.000 2.680 8 V HA 0.342 4.463 4.120 0.001 0.000 0.309 8 V C -0.228 175.933 176.094 0.113 0.000 1.052 8 V CA -0.894 61.492 62.300 0.143 0.000 0.908 8 V CB 2.227 34.122 31.823 0.119 0.000 1.001 8 V HN 0.698 nan 8.190 nan 0.000 0.431 9 C N 4.461 123.843 119.300 0.136 0.000 2.382 9 C HA 0.898 5.358 4.460 0.001 0.000 0.327 9 C C 0.507 175.564 174.990 0.111 0.000 1.250 9 C CA -0.300 58.777 59.018 0.098 0.000 1.707 9 C CB 0.187 27.977 27.740 0.082 0.000 2.272 9 C HN 1.088 nan 8.230 nan 0.000 0.506 10 A N 4.689 127.557 122.820 0.079 0.000 2.312 10 A HA 0.798 5.119 4.320 0.001 0.000 0.328 10 A C -0.941 176.685 177.584 0.070 0.000 1.158 10 A CA -0.385 51.701 52.037 0.082 0.000 0.821 10 A CB 1.033 20.065 19.000 0.053 0.000 1.170 10 A HN 0.926 nan 8.150 nan 0.000 0.490 11 V N 2.238 122.201 119.914 0.082 0.000 2.531 11 V HA 0.423 4.544 4.120 0.001 0.000 0.301 11 V C -0.703 175.423 176.094 0.053 0.000 1.034 11 V CA -0.429 61.904 62.300 0.055 0.000 0.865 11 V CB 1.750 33.606 31.823 0.055 0.000 0.995 11 V HN 0.631 nan 8.190 nan 0.000 0.424 12 V N 7.568 127.494 119.914 0.020 0.000 2.304 12 V HA 0.365 4.485 4.120 0.001 0.000 0.278 12 V C -2.276 173.795 176.094 -0.038 0.000 1.018 12 V CA -1.758 60.543 62.300 0.002 0.000 0.814 12 V CB 1.937 33.762 31.823 0.004 0.000 1.021 12 V HN 0.721 nan 8.190 nan 0.000 0.440 13 P HA 0.295 nan 4.420 nan 0.000 0.276 13 P C -0.162 177.092 177.300 -0.077 0.000 1.253 13 P CA -0.040 63.024 63.100 -0.060 0.000 0.766 13 P CB 1.500 33.167 31.700 -0.054 0.000 0.845 14 A N 3.147 125.919 122.820 -0.079 0.000 2.676 14 A HA 0.519 4.839 4.320 0.001 0.000 0.258 14 A C 1.057 178.618 177.584 -0.039 0.000 0.898 14 A CA -0.002 51.988 52.037 -0.079 0.000 1.087 14 A CB -0.062 18.879 19.000 -0.098 0.000 1.214 14 A HN 0.429 nan 8.150 nan 0.000 0.474 15 A N -0.416 122.373 122.820 -0.051 0.000 2.348 15 A HA 0.571 4.892 4.320 0.001 0.000 0.224 15 A C 1.191 178.705 177.584 -0.117 0.000 1.227 15 A CA 0.590 52.608 52.037 -0.033 0.000 0.885 15 A CB -0.194 18.769 19.000 -0.062 0.000 0.933 15 A HN 0.887 nan 8.150 nan 0.000 0.506 16 G N -1.729 106.993 108.800 -0.130 0.000 2.580 16 G HA2 0.433 4.394 3.960 0.001 0.000 0.278 16 G HA3 0.433 4.394 3.960 0.001 0.000 0.278 16 G C 0.161 175.064 174.900 0.006 0.000 1.212 16 G CA -0.415 44.535 45.100 -0.250 0.000 0.939 16 G HN 0.275 nan 8.290 nan 0.000 0.513 17 F N -0.395 119.574 119.950 0.030 0.000 2.706 17 F HA 0.259 4.787 4.527 0.001 0.000 0.308 17 F C 1.925 177.749 175.800 0.041 0.000 1.095 17 F CA -0.062 57.965 58.000 0.045 0.000 1.244 17 F CB 0.676 39.697 39.000 0.035 0.000 1.063 17 F HN 0.685 nan 8.300 nan 0.000 0.582 18 G N 2.580 111.478 108.800 0.164 0.000 2.372 18 G HA2 -0.345 3.615 3.960 0.001 0.000 0.297 18 G HA3 -0.345 3.615 3.960 0.001 0.000 0.297 18 G C 1.069 176.036 174.900 0.112 0.000 1.005 18 G CA 0.581 45.745 45.100 0.105 0.000 1.173 18 G HN 0.443 nan 8.290 nan 0.000 0.511 19 R N -0.151 120.420 120.500 0.117 0.000 2.120 19 R HA -0.040 4.301 4.340 0.001 0.000 0.234 19 R C 2.381 178.720 176.300 0.065 0.000 1.123 19 R CA 1.317 57.477 56.100 0.101 0.000 0.975 19 R CB -0.140 30.222 30.300 0.104 0.000 0.866 19 R HN 0.565 nan 8.270 nan 0.000 0.446 20 R N -0.384 120.147 120.500 0.052 0.000 2.339 20 R HA 0.037 4.378 4.340 0.001 0.000 0.199 20 R C 1.408 177.730 176.300 0.038 0.000 1.018 20 R CA 0.327 56.450 56.100 0.039 0.000 1.036 20 R CB 0.130 30.448 30.300 0.031 0.000 0.899 20 R HN 0.203 nan 8.270 nan 0.000 0.473 21 M N -0.761 118.867 119.600 0.046 0.000 2.465 21 M HA 0.024 4.504 4.480 0.001 0.000 0.249 21 M C 1.635 177.959 176.300 0.040 0.000 1.130 21 M CA 1.141 56.467 55.300 0.043 0.000 1.067 21 M CB 0.316 32.947 32.600 0.052 0.000 1.394 21 M HN 0.295 nan 8.290 nan 0.000 0.483 22 Q N -0.590 119.234 119.800 0.040 0.000 2.325 22 Q HA -0.179 4.162 4.340 0.001 0.000 0.153 22 Q C 0.725 176.745 176.000 0.034 0.000 0.593 22 Q CA 1.653 57.476 55.803 0.033 0.000 1.337 22 Q CB -3.004 25.750 28.738 0.026 0.000 1.265 22 Q HN 0.648 nan 8.270 nan 0.000 0.987 23 T N -2.574 112.005 114.554 0.042 0.000 2.897 23 T HA 0.544 4.895 4.350 0.001 0.000 0.294 23 T C 0.655 175.381 174.700 0.043 0.000 1.004 23 T CA 0.246 62.371 62.100 0.043 0.000 1.106 23 T CB 1.772 70.672 68.868 0.053 0.000 0.949 23 T HN 0.618 nan 8.240 nan 0.000 0.520 24 E N 0.732 120.949 120.200 0.029 0.000 2.274 24 E HA -0.049 4.302 4.350 0.001 0.000 0.194 24 E C 0.566 177.181 176.600 0.026 0.000 0.996 24 E CA -0.008 56.401 56.400 0.014 0.000 0.840 24 E CB 0.042 29.741 29.700 -0.003 0.000 0.772 24 E HN 0.749 nan 8.360 nan 0.000 0.491 25 C N 2.427 121.757 119.300 0.050 0.000 2.499 25 C HA 0.357 4.817 4.460 0.001 0.000 0.386 25 C C -2.337 172.736 174.990 0.139 0.000 1.293 25 C CA -2.146 56.923 59.018 0.084 0.000 1.884 25 C CB 0.053 27.846 27.740 0.089 0.000 2.509 25 C HN 0.199 nan 8.230 nan 0.000 0.566 26 P HA 0.074 nan 4.420 nan 0.000 0.264 26 P C 0.434 177.856 177.300 0.204 0.000 1.193 26 P CA 0.251 63.504 63.100 0.255 0.000 0.763 26 P CB 0.479 32.423 31.700 0.407 0.000 0.810 27 K N 4.678 125.152 120.400 0.123 0.000 2.113 27 K HA -0.269 4.052 4.320 0.001 0.000 0.208 27 K C 1.400 178.017 176.600 0.028 0.000 1.047 27 K CA 1.430 57.762 56.287 0.075 0.000 0.928 27 K CB -0.525 32.007 32.500 0.053 0.000 0.716 27 K HN 0.429 nan 8.250 nan 0.000 0.446 28 Q N 0.339 120.105 119.800 -0.056 0.000 2.439 28 Q HA -0.173 4.168 4.340 0.001 0.000 0.211 28 Q C 0.641 176.456 176.000 -0.308 0.000 0.978 28 Q CA 1.355 57.032 55.803 -0.210 0.000 0.897 28 Q CB -0.388 28.143 28.738 -0.345 0.000 0.956 28 Q HN 0.672 nan 8.270 nan 0.000 0.483 29 Y N 0.403 120.755 120.300 0.086 0.000 2.485 29 Y HA 0.342 4.892 4.550 0.001 0.000 0.260 29 Y C 0.797 176.739 175.900 0.070 0.000 1.173 29 Y CA -0.610 57.538 58.100 0.080 0.000 1.252 29 Y CB 0.684 39.190 38.460 0.077 0.000 1.123 29 Y HN -0.056 nan 8.280 nan 0.000 0.524 30 L N 0.075 121.391 121.223 0.155 0.000 2.453 30 L HA 0.242 4.582 4.340 0.001 0.000 0.261 30 L C 0.352 177.295 176.870 0.122 0.000 1.179 30 L CA -0.123 54.791 54.840 0.124 0.000 0.813 30 L CB 0.876 42.991 42.059 0.093 0.000 1.110 30 L HN -0.022 nan 8.230 nan 0.000 0.466 31 S N 1.887 117.655 115.700 0.114 0.000 2.621 31 S HA 0.678 5.149 4.470 0.001 0.000 0.302 31 S C -0.448 174.230 174.600 0.131 0.000 1.093 31 S CA -0.532 57.746 58.200 0.130 0.000 1.017 31 S CB 1.834 65.100 63.200 0.109 0.000 1.077 31 S HN 0.336 nan 8.310 nan 0.000 0.517 32 I N 2.085 122.773 120.570 0.195 0.000 2.468 32 I HA 0.506 4.677 4.170 0.001 0.000 0.284 32 I C 0.776 177.038 176.117 0.241 0.000 1.038 32 I CA -0.223 61.177 61.300 0.167 0.000 1.083 32 I CB 1.017 39.054 38.000 0.060 0.000 1.223 32 I HN 0.938 nan 8.210 nan 0.000 0.443 33 G N 6.027 114.910 108.800 0.137 0.000 2.866 33 G HA2 -0.272 3.688 3.960 0.001 0.000 0.274 33 G HA3 -0.272 3.688 3.960 0.001 0.000 0.274 33 G C 0.228 175.182 174.900 0.091 0.000 1.413 33 G CA 0.427 45.596 45.100 0.116 0.000 0.997 33 G HN 0.696 nan 8.290 nan 0.000 0.559 34 N N 0.514 119.264 118.700 0.083 0.000 2.286 34 N HA 0.178 4.918 4.740 0.001 0.000 0.245 34 N C -0.092 175.436 175.510 0.030 0.000 1.363 34 N CA -0.018 53.063 53.050 0.051 0.000 0.822 34 N CB 1.584 40.089 38.487 0.030 0.000 1.345 34 N HN 0.667 nan 8.380 nan 0.000 0.494 35 Q N 1.676 121.491 119.800 0.026 0.000 2.365 35 Q HA 0.337 4.677 4.340 0.001 0.000 0.269 35 Q C -0.339 175.670 176.000 0.015 0.000 1.061 35 Q CA -0.492 55.264 55.803 -0.078 0.000 0.816 35 Q CB 2.159 30.662 28.738 -0.392 0.000 1.325 35 Q HN 0.252 nan 8.270 nan 0.000 0.446 36 T N -0.459 114.117 114.554 0.036 0.000 2.868 36 T HA 0.183 4.534 4.350 0.001 0.000 0.292 36 T C 1.511 176.307 174.700 0.159 0.000 1.028 36 T CA -0.751 61.415 62.100 0.109 0.000 1.059 36 T CB 0.495 69.430 68.868 0.112 0.000 0.991 36 T HN 0.497 nan 8.240 nan 0.000 0.531 37 I N 0.979 121.648 120.570 0.165 0.000 2.208 37 I HA -0.108 4.062 4.170 0.001 0.000 0.245 37 I C 2.329 178.506 176.117 0.100 0.000 1.097 37 I CA 1.175 62.578 61.300 0.172 0.000 1.363 37 I CB -1.612 36.430 38.000 0.070 0.000 1.051 37 I HN 0.665 nan 8.210 nan 0.000 0.413 38 L N 1.094 122.309 121.223 -0.014 0.000 2.042 38 L HA -0.204 4.137 4.340 0.001 0.000 0.210 38 L C 2.381 179.245 176.870 -0.010 0.000 1.076 38 L CA 1.857 56.668 54.840 -0.048 0.000 0.749 38 L CB -0.701 41.271 42.059 -0.145 0.000 0.893 38 L HN 0.241 nan 8.230 nan 0.000 0.432 39 E N -1.482 118.710 120.200 -0.014 0.000 2.072 39 E HA -0.218 4.133 4.350 0.001 0.000 0.191 39 E C 2.130 178.730 176.600 -0.000 0.000 0.985 39 E CA 1.199 57.556 56.400 -0.071 0.000 0.801 39 E CB -0.232 29.456 29.700 -0.020 0.000 0.750 39 E HN 0.614 nan 8.360 nan 0.000 0.452 40 H N 0.149 119.281 119.070 0.103 0.000 2.319 40 H HA -0.073 4.484 4.556 0.001 0.000 0.299 40 H C 2.435 177.827 175.328 0.107 0.000 1.092 40 H CA 1.564 57.685 56.048 0.121 0.000 1.302 40 H CB -0.119 29.699 29.762 0.094 0.000 1.373 40 H HN 0.079 nan 8.280 nan 0.000 0.497 41 S N 0.118 115.949 115.700 0.219 0.000 2.356 41 S HA -0.109 4.362 4.470 0.001 0.000 0.223 41 S C 2.599 177.286 174.600 0.144 0.000 1.032 41 S CA 1.203 59.532 58.200 0.215 0.000 1.005 41 S CB -0.427 62.874 63.200 0.170 0.000 0.867 41 S HN 0.112 nan 8.310 nan 0.000 0.449 42 V N 1.865 121.792 119.914 0.022 0.000 2.343 42 V HA -0.170 3.951 4.120 0.001 0.000 0.247 42 V C 2.222 178.254 176.094 -0.102 0.000 1.051 42 V CA 1.632 63.882 62.300 -0.082 0.000 1.036 42 V CB -0.757 30.938 31.823 -0.214 0.000 0.654 42 V HN 0.535 nan 8.190 nan 0.000 0.451 43 H N 0.052 119.136 119.070 0.023 0.000 2.457 43 H HA 0.027 4.584 4.556 0.001 0.000 0.294 43 H C 2.316 177.653 175.328 0.014 0.000 1.064 43 H CA 1.401 57.454 56.048 0.010 0.000 1.330 43 H CB -0.316 29.448 29.762 0.003 0.000 1.395 43 H HN 0.466 nan 8.280 nan 0.000 0.541 44 A N 0.958 123.854 122.820 0.127 0.000 1.930 44 A HA -0.068 4.253 4.320 0.001 0.000 0.217 44 A C 2.631 180.219 177.584 0.007 0.000 1.175 44 A CA 0.752 52.822 52.037 0.057 0.000 0.627 44 A CB -0.663 18.358 19.000 0.035 0.000 0.815 44 A HN 0.269 nan 8.150 nan 0.000 0.443 45 L N -0.744 120.471 121.223 -0.013 0.000 2.056 45 L HA -0.114 4.227 4.340 0.001 0.000 0.207 45 L C 2.315 179.193 176.870 0.012 0.000 1.078 45 L CA 0.917 55.736 54.840 -0.036 0.000 0.749 45 L CB -0.567 41.471 42.059 -0.035 0.000 0.901 45 L HN 0.316 nan 8.230 nan 0.000 0.433 46 L N -0.168 121.074 121.223 0.032 0.000 2.456 46 L HA -0.114 4.227 4.340 0.001 0.000 0.224 46 L C 2.704 179.618 176.870 0.074 0.000 1.148 46 L CA 0.510 55.384 54.840 0.057 0.000 0.825 46 L CB -0.610 41.491 42.059 0.070 0.000 0.937 46 L HN 0.240 nan 8.230 nan 0.000 0.450 47 A N -1.509 121.349 122.820 0.064 0.000 2.014 47 A HA -0.155 4.166 4.320 0.001 0.000 0.218 47 A C 1.238 178.830 177.584 0.012 0.000 1.163 47 A CA 0.611 52.668 52.037 0.033 0.000 0.652 47 A CB -0.504 18.505 19.000 0.015 0.000 0.808 47 A HN 0.340 nan 8.150 nan 0.000 0.449 48 H N 0.171 119.215 119.070 -0.043 0.000 2.690 48 H HA 0.231 4.788 4.556 0.001 0.000 0.314 48 H C -1.954 173.346 175.328 -0.047 0.000 1.069 48 H CA -1.940 54.071 56.048 -0.062 0.000 1.436 48 H CB 1.324 31.024 29.762 -0.102 0.000 1.462 48 H HN 0.005 nan 8.280 nan 0.000 0.511 49 P HA -0.117 nan 4.420 nan 0.000 0.218 49 P C 1.194 178.578 177.300 0.140 0.000 1.146 49 P CA 1.343 64.455 63.100 0.020 0.000 0.813 49 P CB 0.217 31.869 31.700 -0.080 0.000 0.778 50 R N -1.010 119.695 120.500 0.340 0.000 2.235 50 R HA 0.037 4.377 4.340 0.001 0.000 0.213 50 R C 0.174 176.509 176.300 0.058 0.000 1.059 50 R CA 0.305 56.483 56.100 0.130 0.000 0.997 50 R CB -0.336 29.969 30.300 0.008 0.000 0.884 50 R HN 0.077 nan 8.270 nan 0.000 0.462 51 V N 3.021 122.978 119.914 0.073 0.000 2.381 51 V HA 0.015 4.136 4.120 0.001 0.000 0.257 51 V C 0.768 176.895 176.094 0.054 0.000 1.057 51 V CA 0.370 62.692 62.300 0.037 0.000 1.013 51 V CB 1.014 32.846 31.823 0.016 0.000 1.069 51 V HN 0.127 nan 8.190 nan 0.000 0.484 52 K N 3.832 124.264 120.400 0.054 0.000 2.356 52 K HA 0.223 4.544 4.320 0.001 0.000 0.195 52 K C 0.774 177.412 176.600 0.062 0.000 1.037 52 K CA 0.330 56.653 56.287 0.060 0.000 1.014 52 K CB 0.548 33.081 32.500 0.056 0.000 0.815 52 K HN 0.561 nan 8.250 nan 0.000 0.507 53 R N -0.111 120.421 120.500 0.052 0.000 2.680 53 R HA 0.403 4.744 4.340 0.001 0.000 0.269 53 R C -1.805 174.513 176.300 0.030 0.000 1.026 53 R CA -0.454 55.673 56.100 0.046 0.000 0.889 53 R CB 1.958 32.289 30.300 0.052 0.000 1.241 53 R HN -0.205 nan 8.270 nan 0.000 0.463 54 V N 3.239 123.162 119.914 0.014 0.000 2.623 54 V HA 0.411 4.532 4.120 0.001 0.000 0.304 54 V C -0.745 175.357 176.094 0.014 0.000 1.054 54 V CA -0.817 61.487 62.300 0.007 0.000 0.882 54 V CB 2.014 33.821 31.823 -0.028 0.000 1.002 54 V HN 0.493 nan 8.190 nan 0.000 0.424 55 V N 6.194 126.117 119.914 0.015 0.000 2.370 55 V HA 0.514 4.635 4.120 0.001 0.000 0.283 55 V C -0.150 175.929 176.094 -0.025 0.000 1.023 55 V CA -0.333 61.967 62.300 0.001 0.000 0.857 55 V CB 1.556 33.383 31.823 0.007 0.000 0.985 55 V HN 0.676 nan 8.190 nan 0.000 0.443 56 I N 4.296 124.823 120.570 -0.072 0.000 2.339 56 I HA 0.645 4.815 4.170 0.001 0.000 0.290 56 I C 0.459 176.462 176.117 -0.191 0.000 0.994 56 I CA -0.487 60.734 61.300 -0.132 0.000 1.191 56 I CB 1.715 39.603 38.000 -0.186 0.000 1.343 56 I HN 0.643 nan 8.210 nan 0.000 0.458 57 A N 8.291 131.030 122.820 -0.135 0.000 2.274 57 A HA 0.801 5.122 4.320 0.001 0.000 0.309 57 A C -0.313 177.194 177.584 -0.128 0.000 1.226 57 A CA -0.443 51.522 52.037 -0.120 0.000 0.853 57 A CB 0.421 19.376 19.000 -0.074 0.000 1.146 57 A HN 0.771 nan 8.150 nan 0.000 0.518 58 I N -0.157 120.335 120.570 -0.129 0.000 2.957 58 I HA 0.719 4.889 4.170 0.001 0.000 0.310 58 I C 0.185 176.306 176.117 0.006 0.000 1.063 58 I CA -0.820 60.443 61.300 -0.062 0.000 1.033 58 I CB 1.959 39.897 38.000 -0.105 0.000 1.230 58 I HN 0.452 nan 8.210 nan 0.000 0.447 59 S N 2.892 118.646 115.700 0.090 0.000 2.576 59 S HA 0.414 4.885 4.470 0.001 0.000 0.276 59 S C -2.244 172.417 174.600 0.103 0.000 1.339 59 S CA -0.988 57.293 58.200 0.135 0.000 1.039 59 S CB 0.236 63.636 63.200 0.333 0.000 0.902 59 S HN 0.561 nan 8.310 nan 0.000 0.516 60 P HA 0.249 nan 4.420 nan 0.000 0.271 60 P C 0.957 178.295 177.300 0.064 0.000 1.218 60 P CA 0.702 63.837 63.100 0.059 0.000 0.780 60 P CB 0.311 32.040 31.700 0.049 0.000 0.901 61 G N 1.593 110.419 108.800 0.043 0.000 2.320 61 G HA2 -0.260 3.700 3.960 0.001 0.000 0.242 61 G HA3 -0.260 3.700 3.960 0.001 0.000 0.242 61 G C 0.329 175.245 174.900 0.026 0.000 1.033 61 G CA 0.316 45.433 45.100 0.028 0.000 0.620 61 G HN 0.690 nan 8.290 nan 0.000 0.517 62 D N 1.745 122.178 120.400 0.056 0.000 2.536 62 D HA 0.267 4.908 4.640 0.001 0.000 0.260 62 D C 1.691 178.009 176.300 0.030 0.000 1.270 62 D CA 0.953 54.987 54.000 0.058 0.000 0.934 62 D CB 0.209 41.089 40.800 0.134 0.000 1.129 62 D HN 0.586 nan 8.370 nan 0.000 0.533 63 S N 3.322 119.004 115.700 -0.030 0.000 2.556 63 S HA 0.110 4.581 4.470 0.001 0.000 0.216 63 S C 1.561 176.111 174.600 -0.084 0.000 0.970 63 S CA -0.311 57.869 58.200 -0.033 0.000 0.912 63 S CB 0.358 63.534 63.200 -0.041 0.000 0.790 63 S HN 0.437 nan 8.310 nan 0.000 0.504 64 R N -0.015 120.361 120.500 -0.207 0.000 2.080 64 R HA 0.211 4.551 4.340 0.001 0.000 0.222 64 R C 1.851 178.036 176.300 -0.192 0.000 1.107 64 R CA 1.005 56.881 56.100 -0.373 0.000 0.980 64 R CB -0.533 29.169 30.300 -0.997 0.000 0.879 64 R HN 0.438 nan 8.270 nan 0.000 0.439 65 F N 2.146 122.000 119.950 -0.160 0.000 2.087 65 F HA -0.290 4.238 4.527 0.001 0.000 0.299 65 F C 2.242 178.075 175.800 0.055 0.000 1.100 65 F CA 1.718 59.782 58.000 0.106 0.000 1.226 65 F CB -0.404 38.698 39.000 0.170 0.000 0.983 65 F HN 0.023 nan 8.300 nan 0.000 0.479 66 A N -0.587 122.291 122.820 0.096 0.000 2.076 66 A HA -0.216 4.105 4.320 0.001 0.000 0.220 66 A C 1.866 179.393 177.584 -0.096 0.000 1.160 66 A CA 1.616 53.652 52.037 -0.001 0.000 0.653 66 A CB -0.571 18.468 19.000 0.065 0.000 0.801 66 A HN 0.545 nan 8.150 nan 0.000 0.455 67 Q N -0.601 119.140 119.800 -0.098 0.000 2.403 67 Q HA 0.291 4.632 4.340 0.001 0.000 0.203 67 Q C 0.122 176.061 176.000 -0.100 0.000 0.932 67 Q CA 0.249 56.001 55.803 -0.085 0.000 0.945 67 Q CB -0.163 28.536 28.738 -0.065 0.000 1.045 67 Q HN 0.639 nan 8.270 nan 0.000 0.511 68 L N 0.396 121.512 121.223 -0.178 0.000 2.375 68 L HA 0.258 4.599 4.340 0.001 0.000 0.268 68 L C -1.382 175.385 176.870 -0.172 0.000 1.058 68 L CA -2.024 52.720 54.840 -0.160 0.000 0.803 68 L CB 0.610 42.554 42.059 -0.193 0.000 1.212 68 L HN -0.193 nan 8.230 nan 0.000 0.451 69 P HA -0.077 nan 4.420 nan 0.000 0.220 69 P C 1.625 178.910 177.300 -0.024 0.000 1.148 69 P CA 0.992 64.076 63.100 -0.027 0.000 0.803 69 P CB 0.236 31.958 31.700 0.037 0.000 0.782 70 L N -1.114 120.051 121.223 -0.097 0.000 2.187 70 L HA -0.171 4.169 4.340 0.001 0.000 0.213 70 L C 2.329 179.138 176.870 -0.103 0.000 1.100 70 L CA 1.276 56.066 54.840 -0.083 0.000 0.765 70 L CB -1.150 40.817 42.059 -0.153 0.000 0.904 70 L HN -0.016 nan 8.230 nan 0.000 0.437 71 A N 0.353 122.980 122.820 -0.322 0.000 2.070 71 A HA -0.182 4.139 4.320 0.001 0.000 0.220 71 A C 1.643 179.244 177.584 0.029 0.000 1.159 71 A CA 1.804 53.731 52.037 -0.185 0.000 0.656 71 A CB -0.541 18.302 19.000 -0.261 0.000 0.800 71 A HN 0.589 nan 8.150 nan 0.000 0.453 72 N N -2.055 116.663 118.700 0.029 0.000 2.200 72 N HA 0.141 4.881 4.740 0.001 0.000 0.224 72 N C -0.130 175.431 175.510 0.085 0.000 1.179 72 N CA -0.205 52.877 53.050 0.054 0.000 0.877 72 N CB 0.210 38.706 38.487 0.016 0.000 1.072 72 N HN 0.640 nan 8.380 nan 0.000 0.519 73 H N 2.108 121.197 119.070 0.031 0.000 2.803 73 H HA 0.096 4.653 4.556 0.001 0.000 0.330 73 H C -1.231 174.128 175.328 0.051 0.000 1.057 73 H CA -1.562 54.512 56.048 0.044 0.000 1.458 73 H CB 1.160 30.955 29.762 0.055 0.000 1.470 73 H HN 0.025 nan 8.280 nan 0.000 0.560 74 P HA -0.152 nan 4.420 nan 0.000 0.225 74 P C 0.288 177.724 177.300 0.226 0.000 1.148 74 P CA 1.213 64.388 63.100 0.125 0.000 0.779 74 P CB 0.368 32.079 31.700 0.018 0.000 0.780 75 Q N -0.820 119.265 119.800 0.475 0.000 2.282 75 Q HA 0.271 4.611 4.340 0.001 0.000 0.206 75 Q C 0.494 176.562 176.000 0.113 0.000 0.878 75 Q CA -0.066 55.885 55.803 0.247 0.000 0.944 75 Q CB 0.418 29.292 28.738 0.226 0.000 1.100 75 Q HN 0.326 nan 8.270 nan 0.000 0.509 76 I N 0.584 121.235 120.570 0.136 0.000 2.433 76 I HA 0.311 4.482 4.170 0.001 0.000 0.292 76 I C -0.394 175.797 176.117 0.125 0.000 1.001 76 I CA -0.489 60.860 61.300 0.081 0.000 1.119 76 I CB 2.236 40.273 38.000 0.062 0.000 1.289 76 I HN -0.185 nan 8.210 nan 0.000 0.438 77 T N 5.241 119.848 114.554 0.089 0.000 2.841 77 T HA 0.445 4.796 4.350 0.001 0.000 0.283 77 T C -0.794 173.924 174.700 0.029 0.000 1.000 77 T CA -0.461 61.683 62.100 0.073 0.000 0.977 77 T CB 2.409 71.305 68.868 0.047 0.000 0.979 77 T HN 0.293 nan 8.240 nan 0.000 0.446 78 V N 4.295 124.216 119.914 0.010 0.000 2.667 78 V HA 0.916 5.037 4.120 0.001 0.000 0.308 78 V C -0.631 175.412 176.094 -0.085 0.000 1.048 78 V CA -0.446 61.776 62.300 -0.130 0.000 0.928 78 V CB 1.551 33.224 31.823 -0.250 0.000 1.004 78 V HN 0.841 nan 8.190 nan 0.000 0.444 79 V N 2.258 122.104 119.914 -0.113 0.000 3.159 79 V HA 0.720 4.841 4.120 0.001 0.000 0.308 79 V C -1.030 175.020 176.094 -0.074 0.000 1.190 79 V CA -0.952 61.310 62.300 -0.064 0.000 1.037 79 V CB 2.132 33.931 31.823 -0.040 0.000 1.060 79 V HN 0.733 nan 8.190 nan 0.000 0.437 80 D N 1.785 122.160 120.400 -0.041 0.000 2.308 80 D HA 0.602 5.242 4.640 0.001 0.000 0.251 80 D C 0.557 176.837 176.300 -0.033 0.000 1.127 80 D CA 0.925 54.906 54.000 -0.031 0.000 0.876 80 D CB 1.665 42.460 40.800 -0.009 0.000 1.176 80 D HN 1.044 nan 8.370 nan 0.000 0.446 81 G N 0.590 109.369 108.800 -0.035 0.000 2.510 81 G HA2 0.589 4.550 3.960 0.001 0.000 0.280 81 G HA3 0.589 4.550 3.960 0.001 0.000 0.280 81 G C 0.240 175.118 174.900 -0.036 0.000 1.386 81 G CA -0.226 44.849 45.100 -0.043 0.000 1.047 81 G HN 0.483 nan 8.290 nan 0.000 0.527 82 G N -2.187 106.581 108.800 -0.052 0.000 3.211 82 G HA2 0.441 4.402 3.960 0.001 0.000 0.262 82 G HA3 0.441 4.402 3.960 0.001 0.000 0.262 82 G C 0.184 175.039 174.900 -0.074 0.000 1.352 82 G CA 0.009 45.079 45.100 -0.050 0.000 1.004 82 G HN 0.326 nan 8.290 nan 0.000 0.559 83 D N 0.036 120.397 120.400 -0.066 0.000 2.117 83 D HA -0.021 4.620 4.640 0.001 0.000 0.197 83 D C 0.719 176.952 176.300 -0.111 0.000 0.987 83 D CA 1.248 55.199 54.000 -0.080 0.000 0.829 83 D CB 0.356 41.124 40.800 -0.052 0.000 0.961 83 D HN 0.461 nan 8.370 nan 0.000 0.460 84 E N -0.416 119.727 120.200 -0.095 0.000 2.281 84 E HA 0.313 4.663 4.350 0.001 0.000 0.262 84 E C 0.792 177.335 176.600 -0.095 0.000 0.933 84 E CA -0.767 55.575 56.400 -0.097 0.000 0.809 84 E CB 2.431 32.083 29.700 -0.080 0.000 1.242 84 E HN -0.181 nan 8.360 nan 0.000 0.418 85 R N 1.093 121.539 120.500 -0.090 0.000 2.103 85 R HA -0.215 4.125 4.340 0.001 0.000 0.242 85 R C 1.902 178.161 176.300 -0.069 0.000 1.142 85 R CA 2.060 58.113 56.100 -0.078 0.000 0.960 85 R CB -0.318 29.942 30.300 -0.066 0.000 0.858 85 R HN 0.619 nan 8.270 nan 0.000 0.439 86 A N 0.998 123.775 122.820 -0.071 0.000 1.940 86 A HA -0.193 4.128 4.320 0.001 0.000 0.219 86 A C 1.644 179.181 177.584 -0.078 0.000 1.176 86 A CA 1.879 53.870 52.037 -0.076 0.000 0.631 86 A CB -0.460 18.487 19.000 -0.089 0.000 0.814 86 A HN 0.458 nan 8.150 nan 0.000 0.446 87 D N -0.169 120.186 120.400 -0.076 0.000 2.117 87 D HA -0.075 4.566 4.640 0.001 0.000 0.198 87 D C 2.158 178.422 176.300 -0.060 0.000 0.982 87 D CA 1.547 55.506 54.000 -0.069 0.000 0.828 87 D CB -0.211 40.550 40.800 -0.064 0.000 0.967 87 D HN 0.406 nan 8.370 nan 0.000 0.464 88 S N 0.368 116.030 115.700 -0.062 0.000 2.383 88 S HA -0.077 4.394 4.470 0.001 0.000 0.227 88 S C 2.383 176.956 174.600 -0.044 0.000 1.026 88 S CA 0.348 58.514 58.200 -0.056 0.000 0.981 88 S CB -0.073 63.087 63.200 -0.066 0.000 0.818 88 S HN 0.080 nan 8.310 nan 0.000 0.472 89 V N 2.070 121.959 119.914 -0.043 0.000 2.358 89 V HA -0.124 3.996 4.120 0.001 0.000 0.246 89 V C 2.184 178.264 176.094 -0.024 0.000 1.047 89 V CA 1.363 63.648 62.300 -0.026 0.000 1.035 89 V CB -0.657 31.152 31.823 -0.024 0.000 0.658 89 V HN 0.408 nan 8.190 nan 0.000 0.452 90 L N -0.038 121.157 121.223 -0.047 0.000 2.042 90 L HA -0.199 4.142 4.340 0.001 0.000 0.210 90 L C 2.698 179.564 176.870 -0.006 0.000 1.076 90 L CA 1.649 56.460 54.840 -0.048 0.000 0.749 90 L CB -0.644 41.358 42.059 -0.095 0.000 0.893 90 L HN 0.388 nan 8.230 nan 0.000 0.432 91 A N -0.126 122.685 122.820 -0.016 0.000 1.902 91 A HA -0.140 4.181 4.320 0.001 0.000 0.217 91 A C 2.345 179.929 177.584 0.001 0.000 1.181 91 A CA 1.717 53.749 52.037 -0.007 0.000 0.623 91 A CB -1.170 17.817 19.000 -0.021 0.000 0.818 91 A HN 0.468 nan 8.150 nan 0.000 0.443 92 G N -0.203 108.595 108.800 -0.004 0.000 2.402 92 G HA2 -0.133 3.828 3.960 0.001 0.000 0.216 92 G HA3 -0.133 3.828 3.960 0.001 0.000 0.216 92 G C 1.519 176.433 174.900 0.024 0.000 1.162 92 G CA 0.943 46.045 45.100 0.003 0.000 0.777 92 G HN 0.432 nan 8.290 nan 0.000 0.539 93 L N 0.180 121.426 121.223 0.039 0.000 2.127 93 L HA -0.069 4.272 4.340 0.001 0.000 0.211 93 L C 2.854 179.763 176.870 0.065 0.000 1.089 93 L CA 0.939 55.818 54.840 0.064 0.000 0.757 93 L CB -0.257 41.862 42.059 0.100 0.000 0.899 93 L HN 0.128 nan 8.230 nan 0.000 0.434 94 K N 0.255 120.694 120.400 0.066 0.000 2.209 94 K HA -0.066 4.254 4.320 0.001 0.000 0.204 94 K C 1.670 178.280 176.600 0.018 0.000 1.048 94 K CA 1.342 57.656 56.287 0.044 0.000 0.940 94 K CB -0.071 32.456 32.500 0.044 0.000 0.729 94 K HN 0.288 nan 8.250 nan 0.000 0.451 95 A N 0.352 123.183 122.820 0.018 0.000 2.423 95 A HA 0.331 4.652 4.320 0.001 0.000 0.246 95 A C 1.648 179.243 177.584 0.019 0.000 1.278 95 A CA 0.370 52.416 52.037 0.015 0.000 0.903 95 A CB 0.088 19.095 19.000 0.012 0.000 0.997 95 A HN 0.172 nan 8.150 nan 0.000 0.510 96 A N -0.777 122.056 122.820 0.021 0.000 2.239 96 A HA 0.432 4.753 4.320 0.001 0.000 0.209 96 A C 1.673 179.272 177.584 0.024 0.000 1.171 96 A CA 1.243 53.297 52.037 0.028 0.000 0.768 96 A CB -1.064 17.957 19.000 0.034 0.000 0.790 96 A HN 1.941 nan 8.150 nan 0.000 0.478 97 G N 0.690 109.498 108.800 0.014 0.000 2.552 97 G HA2 -0.349 3.611 3.960 0.001 0.000 0.265 97 G HA3 -0.349 3.611 3.960 0.001 0.000 0.265 97 G C 0.132 175.034 174.900 0.005 0.000 1.234 97 G CA 0.589 45.696 45.100 0.013 0.000 0.944 97 G HN 0.935 nan 8.290 nan 0.000 0.568 98 D N 0.703 121.111 120.400 0.012 0.000 2.368 98 D HA 0.562 5.203 4.640 0.001 0.000 0.218 98 D C 1.191 177.505 176.300 0.023 0.000 1.112 98 D CA 0.902 54.907 54.000 0.008 0.000 0.834 98 D CB -0.134 40.674 40.800 0.012 0.000 0.953 98 D HN 1.172 nan 8.370 nan 0.000 0.505 99 A N 0.617 123.458 122.820 0.036 0.000 2.584 99 A HA -0.039 4.282 4.320 0.001 0.000 0.239 99 A C 1.220 178.837 177.584 0.054 0.000 1.043 99 A CA 0.134 52.209 52.037 0.063 0.000 0.756 99 A CB 0.199 19.246 19.000 0.079 0.000 0.963 99 A HN 0.300 nan 8.150 nan 0.000 0.511 100 Q N 0.568 120.429 119.800 0.101 0.000 2.245 100 Q HA -0.024 4.317 4.340 0.001 0.000 0.201 100 Q C -0.662 175.294 176.000 -0.073 0.000 0.955 100 Q CA 0.961 56.797 55.803 0.055 0.000 0.870 100 Q CB 0.219 29.076 28.738 0.199 0.000 0.945 100 Q HN 0.826 nan 8.270 nan 0.000 0.461 101 W N -0.489 120.780 121.300 -0.051 0.000 2.819 101 W HA 0.566 5.226 4.660 0.001 0.000 0.337 101 W C -1.024 175.491 176.519 -0.007 0.000 1.077 101 W CA -0.718 56.543 57.345 -0.141 0.000 1.226 101 W CB 1.465 30.771 29.460 -0.257 0.000 1.419 101 W HN -0.350 nan 8.180 nan 0.000 0.502 102 V N 4.946 124.975 119.914 0.192 0.000 2.735 102 V HA 0.662 4.782 4.120 0.001 0.000 0.310 102 V C -1.723 174.608 176.094 0.394 0.000 1.061 102 V CA -1.112 61.337 62.300 0.249 0.000 0.913 102 V CB 1.853 33.761 31.823 0.141 0.000 1.005 102 V HN 0.382 nan 8.190 nan 0.000 0.428 103 L N 6.743 128.179 121.223 0.355 0.000 2.298 103 L HA 0.666 5.006 4.340 0.001 0.000 0.284 103 L C -0.648 176.346 176.870 0.208 0.000 1.013 103 L CA 0.059 55.086 54.840 0.311 0.000 0.824 103 L CB 1.653 43.794 42.059 0.137 0.000 1.221 103 L HN 0.519 nan 8.230 nan 0.000 0.418 104 V N 5.113 125.158 119.914 0.218 0.000 2.398 104 V HA 0.441 4.562 4.120 0.001 0.000 0.286 104 V C -0.413 175.805 176.094 0.207 0.000 1.026 104 V CA -0.599 61.811 62.300 0.183 0.000 0.868 104 V CB 1.196 33.128 31.823 0.181 0.000 0.982 104 V HN 0.730 nan 8.190 nan 0.000 0.443 105 H N 2.895 121.993 119.070 0.048 0.000 2.759 105 H HA 0.326 4.883 4.556 0.001 0.000 0.354 105 H C -1.214 174.125 175.328 0.019 0.000 1.074 105 H CA -0.922 55.144 56.048 0.031 0.000 1.226 105 H CB 2.061 31.833 29.762 0.017 0.000 1.648 105 H HN 0.630 nan 8.280 nan 0.000 0.529 106 D N 3.023 123.141 120.400 -0.469 0.000 2.458 106 D HA 0.037 4.678 4.640 0.001 0.000 0.243 106 D C 1.065 177.113 176.300 -0.421 0.000 1.146 106 D CA 0.384 54.171 54.000 -0.355 0.000 0.877 106 D CB 1.504 42.156 40.800 -0.247 0.000 1.176 106 D HN 0.692 nan 8.370 nan 0.000 0.461 107 A N 2.893 125.587 122.820 -0.211 0.000 2.019 107 A HA -0.100 4.221 4.320 0.001 0.000 0.219 107 A C 1.789 179.298 177.584 -0.124 0.000 1.164 107 A CA 1.679 53.628 52.037 -0.146 0.000 0.644 107 A CB -0.178 18.750 19.000 -0.120 0.000 0.805 107 A HN 0.562 nan 8.150 nan 0.000 0.449 108 A N -0.918 121.827 122.820 -0.125 0.000 2.276 108 A HA 0.237 4.558 4.320 0.001 0.000 0.212 108 A C 1.026 178.582 177.584 -0.045 0.000 1.230 108 A CA -0.203 51.794 52.037 -0.066 0.000 0.844 108 A CB -0.173 18.799 19.000 -0.047 0.000 0.860 108 A HN 0.394 nan 8.150 nan 0.000 0.486 109 R N 0.600 121.047 120.500 -0.088 0.000 2.505 109 R HA 0.201 4.542 4.340 0.001 0.000 0.284 109 R C -2.152 174.229 176.300 0.135 0.000 1.324 109 R CA -1.427 54.679 56.100 0.011 0.000 1.432 109 R CB 1.140 31.436 30.300 -0.007 0.000 1.107 109 R HN 0.230 nan 8.270 nan 0.000 0.587 110 P HA -0.008 nan 4.420 nan 0.000 0.249 110 P C 0.331 177.702 177.300 0.118 0.000 1.229 110 P CA 0.425 63.609 63.100 0.140 0.000 0.788 110 P CB 0.314 32.059 31.700 0.075 0.000 1.072 111 C N -0.090 119.283 119.300 0.121 0.000 2.693 111 C HA 0.277 4.738 4.460 0.001 0.000 0.286 111 C C 1.086 176.185 174.990 0.182 0.000 1.277 111 C CA -0.689 58.405 59.018 0.127 0.000 1.705 111 C CB -2.051 25.756 27.740 0.113 0.000 1.879 111 C HN 0.158 nan 8.230 nan 0.000 0.607 112 L N 2.369 123.686 121.223 0.156 0.000 2.540 112 L HA 0.085 4.426 4.340 0.001 0.000 0.276 112 L C 0.374 177.348 176.870 0.172 0.000 1.212 112 L CA 1.096 56.006 54.840 0.116 0.000 0.893 112 L CB -0.218 41.825 42.059 -0.027 0.000 1.138 112 L HN 0.416 nan 8.230 nan 0.000 0.491 113 H N 4.326 123.369 119.070 -0.046 0.000 2.472 113 H HA 0.164 4.721 4.556 0.001 0.000 0.335 113 H C 0.251 175.552 175.328 -0.046 0.000 1.136 113 H CA -0.947 55.076 56.048 -0.041 0.000 1.264 113 H CB 1.532 31.267 29.762 -0.045 0.000 1.486 113 H HN 0.635 nan 8.280 nan 0.000 0.517 114 Q N 1.422 121.241 119.800 0.033 0.000 2.170 114 Q HA -0.139 4.202 4.340 0.001 0.000 0.203 114 Q C 1.502 177.516 176.000 0.024 0.000 0.976 114 Q CA 1.249 57.058 55.803 0.010 0.000 0.858 114 Q CB -0.164 28.559 28.738 -0.025 0.000 0.907 114 Q HN 0.756 nan 8.270 nan 0.000 0.433 115 D N 0.489 120.914 120.400 0.042 0.000 2.117 115 D HA -0.184 4.456 4.640 0.001 0.000 0.198 115 D C 1.008 177.312 176.300 0.007 0.000 0.982 115 D CA 1.038 55.053 54.000 0.025 0.000 0.828 115 D CB -0.317 40.504 40.800 0.035 0.000 0.967 115 D HN 0.049 nan 8.370 nan 0.000 0.464 116 D N 0.338 120.745 120.400 0.012 0.000 2.117 116 D HA -0.104 4.536 4.640 0.001 0.000 0.197 116 D C 2.188 178.450 176.300 -0.065 0.000 0.987 116 D CA 0.433 54.419 54.000 -0.024 0.000 0.829 116 D CB -0.434 40.351 40.800 -0.025 0.000 0.961 116 D HN 0.172 nan 8.370 nan 0.000 0.460 117 L N 0.992 122.175 121.223 -0.067 0.000 2.012 117 L HA -0.099 4.241 4.340 0.001 0.000 0.210 117 L C 2.072 178.844 176.870 -0.163 0.000 1.073 117 L CA 1.918 56.676 54.840 -0.136 0.000 0.748 117 L CB -0.895 41.100 42.059 -0.107 0.000 0.891 117 L HN -0.014 nan 8.230 nan 0.000 0.431 118 A N -0.620 122.178 122.820 -0.035 0.000 1.933 118 A HA -0.191 4.129 4.320 0.001 0.000 0.218 118 A C 2.424 179.954 177.584 -0.089 0.000 1.175 118 A CA 1.655 53.692 52.037 0.001 0.000 0.628 118 A CB -0.509 18.537 19.000 0.077 0.000 0.814 118 A HN 0.514 nan 8.150 nan 0.000 0.444 119 R N -1.283 119.169 120.500 -0.080 0.000 2.115 119 R HA -0.035 4.306 4.340 0.001 0.000 0.226 119 R C 2.054 178.278 176.300 -0.127 0.000 1.100 119 R CA 1.180 57.232 56.100 -0.080 0.000 0.980 119 R CB -0.418 29.853 30.300 -0.048 0.000 0.875 119 R HN 0.486 nan 8.270 nan 0.000 0.445 120 L N 1.057 122.173 121.223 -0.178 0.000 2.027 120 L HA -0.113 4.227 4.340 0.001 0.000 0.206 120 L C 1.845 178.487 176.870 -0.379 0.000 1.074 120 L CA 1.652 56.355 54.840 -0.227 0.000 0.745 120 L CB -0.320 41.583 42.059 -0.260 0.000 0.898 120 L HN 0.129 nan 8.230 nan 0.000 0.433 121 L N -0.485 120.387 121.223 -0.586 0.000 2.191 121 L HA -0.153 4.188 4.340 0.001 0.000 0.212 121 L C 2.558 179.210 176.870 -0.364 0.000 1.103 121 L CA 0.901 55.253 54.840 -0.813 0.000 0.769 121 L CB -0.938 40.622 42.059 -0.832 0.000 0.908 121 L HN 0.389 nan 8.230 nan 0.000 0.438 122 A N 0.114 122.801 122.820 -0.221 0.000 2.125 122 A HA -0.136 4.184 4.320 0.001 0.000 0.219 122 A C 2.222 179.745 177.584 -0.102 0.000 1.156 122 A CA 1.022 52.984 52.037 -0.126 0.000 0.671 122 A CB -0.567 18.385 19.000 -0.079 0.000 0.794 122 A HN 0.401 nan 8.150 nan 0.000 0.459 123 L N 0.428 121.606 121.223 -0.075 0.000 2.187 123 L HA -0.196 4.144 4.340 0.001 0.000 0.213 123 L C 2.831 179.575 176.870 -0.211 0.000 1.100 123 L CA 1.468 56.278 54.840 -0.049 0.000 0.765 123 L CB -0.481 41.618 42.059 0.067 0.000 0.904 123 L HN 0.638 nan 8.230 nan 0.000 0.437 124 S N -1.336 114.085 115.700 -0.465 0.000 2.474 124 S HA -0.140 4.331 4.470 0.001 0.000 0.235 124 S C 1.618 176.087 174.600 -0.219 0.000 0.997 124 S CA 0.805 58.451 58.200 -0.924 0.000 0.949 124 S CB -0.081 62.268 63.200 -1.419 0.000 0.766 124 S HN 0.311 nan 8.310 nan 0.000 0.517 125 E N 0.440 120.580 120.200 -0.100 0.000 2.472 125 E HA 0.202 4.553 4.350 0.001 0.000 0.196 125 E C 1.329 177.935 176.600 0.009 0.000 1.033 125 E CA 0.469 56.868 56.400 -0.001 0.000 0.886 125 E CB 0.395 30.098 29.700 0.005 0.000 0.944 125 E HN 0.514 nan 8.360 nan 0.000 0.492 126 T N -1.839 112.720 114.554 0.009 0.000 3.130 126 T HA 0.257 4.607 4.350 0.001 0.000 0.288 126 T C -0.376 174.363 174.700 0.065 0.000 0.936 126 T CA 0.119 62.237 62.100 0.031 0.000 0.897 126 T CB 0.130 69.008 68.868 0.017 0.000 1.178 126 T HN 0.015 nan 8.240 nan 0.000 0.543 127 S N -0.284 115.483 115.700 0.111 0.000 2.564 127 S HA 0.619 5.089 4.470 0.001 0.000 0.274 127 S C -0.071 174.694 174.600 0.275 0.000 1.124 127 S CA -0.699 57.604 58.200 0.171 0.000 0.869 127 S CB 1.721 65.028 63.200 0.178 0.000 1.105 127 S HN 0.281 nan 8.310 nan 0.000 0.472 128 R N 1.131 121.748 120.500 0.195 0.000 2.437 128 R HA 0.236 4.577 4.340 0.001 0.000 0.257 128 R C 0.593 176.905 176.300 0.020 0.000 0.927 128 R CA 0.275 56.456 56.100 0.134 0.000 1.078 128 R CB 0.360 30.708 30.300 0.081 0.000 1.161 128 R HN 0.641 nan 8.270 nan 0.000 0.529 129 T N -0.951 113.658 114.554 0.092 0.000 3.026 129 T HA 0.297 4.648 4.350 0.001 0.000 0.245 129 T C 0.706 175.490 174.700 0.140 0.000 1.004 129 T CA 0.669 62.788 62.100 0.031 0.000 1.069 129 T CB 0.945 69.895 68.868 0.136 0.000 1.005 129 T HN 0.475 nan 8.240 nan 0.000 0.472 130 G N 0.026 108.963 108.800 0.230 0.000 2.500 130 G HA2 0.376 4.336 3.960 0.001 0.000 0.209 130 G HA3 0.376 4.336 3.960 0.001 0.000 0.209 130 G C -0.188 174.730 174.900 0.030 0.000 1.283 130 G CA -0.468 44.741 45.100 0.182 0.000 0.960 130 G HN 0.975 nan 8.290 nan 0.000 0.528 131 G N -1.527 107.118 108.800 -0.258 0.000 2.427 131 G HA2 0.815 4.776 3.960 0.001 0.000 0.306 131 G HA3 0.815 4.776 3.960 0.001 0.000 0.306 131 G C -0.885 173.864 174.900 -0.252 0.000 1.280 131 G CA 0.326 45.332 45.100 -0.157 0.000 0.837 131 G HN 2.248 nan 8.290 nan 0.000 0.482 132 I N -2.373 118.134 120.570 -0.106 0.000 2.994 132 I HA 0.742 4.912 4.170 0.001 0.000 0.306 132 I C -0.967 175.120 176.117 -0.050 0.000 1.195 132 I CA -1.362 59.903 61.300 -0.058 0.000 1.001 132 I CB 2.137 40.152 38.000 0.026 0.000 1.244 132 I HN 0.489 nan 8.210 nan 0.000 0.437 133 L N 3.456 124.670 121.223 -0.014 0.000 2.371 133 L HA 0.769 5.110 4.340 0.001 0.000 0.272 133 L C 0.221 177.122 176.870 0.052 0.000 1.124 133 L CA -0.180 54.661 54.840 0.002 0.000 0.816 133 L CB 1.314 43.380 42.059 0.011 0.000 1.129 133 L HN 0.906 nan 8.230 nan 0.000 0.448 134 A N 2.546 125.424 122.820 0.097 0.000 2.594 134 A HA 0.857 5.177 4.320 0.001 0.000 0.295 134 A C -1.325 176.535 177.584 0.460 0.000 1.071 134 A CA -0.429 51.758 52.037 0.249 0.000 0.685 134 A CB 1.731 20.836 19.000 0.175 0.000 1.285 134 A HN 0.715 nan 8.150 nan 0.000 0.405 135 A N 1.872 124.969 122.820 0.461 0.000 2.342 135 A HA 0.878 5.198 4.320 0.001 0.000 0.323 135 A C -2.989 174.720 177.584 0.209 0.000 1.125 135 A CA -1.876 50.342 52.037 0.301 0.000 0.785 135 A CB 0.828 19.878 19.000 0.083 0.000 1.221 135 A HN 0.467 nan 8.150 nan 0.000 0.463 136 P HA 0.189 nan 4.420 nan 0.000 0.269 136 P C -0.266 176.919 177.300 -0.191 0.000 1.209 136 P CA -0.094 62.609 63.100 -0.662 0.000 0.776 136 P CB 0.618 31.848 31.700 -0.784 0.000 0.876 137 V N 5.149 124.941 119.914 -0.202 0.000 2.572 137 V HA 0.030 4.151 4.120 0.001 0.000 0.291 137 V C 1.615 177.676 176.094 -0.055 0.000 1.039 137 V CA 0.497 62.777 62.300 -0.034 0.000 1.055 137 V CB 0.521 32.270 31.823 -0.124 0.000 0.969 137 V HN 0.560 nan 8.190 nan 0.000 0.482 138 R N 1.410 121.921 120.500 0.018 0.000 2.164 138 R HA 0.216 4.557 4.340 0.001 0.000 0.198 138 R C 0.326 176.624 176.300 -0.003 0.000 1.028 138 R CA 0.096 56.188 56.100 -0.013 0.000 1.083 138 R CB -0.128 30.167 30.300 -0.008 0.000 1.026 138 R HN 0.627 nan 8.270 nan 0.000 0.514 139 D N 1.436 121.849 120.400 0.021 0.000 2.357 139 D HA 0.069 4.710 4.640 0.001 0.000 0.242 139 D C -0.146 176.153 176.300 -0.002 0.000 1.153 139 D CA 0.446 54.453 54.000 0.012 0.000 0.918 139 D CB 0.901 41.716 40.800 0.025 0.000 1.181 139 D HN -0.136 nan 8.370 nan 0.000 0.435 140 T N 2.375 116.926 114.554 -0.004 0.000 2.870 140 T HA 0.173 4.524 4.350 0.001 0.000 0.300 140 T C 0.417 175.112 174.700 -0.009 0.000 0.989 140 T CA -0.314 61.782 62.100 -0.007 0.000 1.139 140 T CB 0.306 69.172 68.868 -0.004 0.000 0.920 140 T HN 0.079 nan 8.240 nan 0.000 0.537 141 M N 3.587 123.178 119.600 -0.014 0.000 2.404 141 M HA 0.481 4.961 4.480 0.001 0.000 0.338 141 M C -0.151 176.129 176.300 -0.033 0.000 1.150 141 M CA -0.998 54.288 55.300 -0.022 0.000 1.016 141 M CB 1.611 34.193 32.600 -0.030 0.000 1.672 141 M HN 0.286 nan 8.290 nan 0.000 0.448 142 K N 1.875 122.245 120.400 -0.050 0.000 2.259 142 K HA 0.577 4.898 4.320 0.001 0.000 0.252 142 K C -0.708 175.812 176.600 -0.132 0.000 0.936 142 K CA -0.722 55.513 56.287 -0.088 0.000 0.810 142 K CB 2.576 35.036 32.500 -0.066 0.000 1.143 142 K HN 0.584 nan 8.250 nan 0.000 0.427 143 R N 0.868 121.214 120.500 -0.256 0.000 2.346 143 R HA 0.529 4.870 4.340 0.001 0.000 0.311 143 R C -0.702 175.460 176.300 -0.230 0.000 0.983 143 R CA -0.221 55.711 56.100 -0.281 0.000 0.880 143 R CB 1.140 31.128 30.300 -0.521 0.000 1.100 143 R HN 0.774 nan 8.270 nan 0.000 0.453 144 A N 3.402 126.148 122.820 -0.124 0.000 2.286 144 A HA 0.311 4.631 4.320 0.001 0.000 0.286 144 A C -0.557 176.993 177.584 -0.057 0.000 1.097 144 A CA -0.580 51.410 52.037 -0.077 0.000 0.821 144 A CB 0.405 19.378 19.000 -0.045 0.000 1.076 144 A HN 0.853 nan 8.150 nan 0.000 0.490 145 E N 1.120 121.301 120.200 -0.032 0.000 2.373 145 E HA 0.224 4.574 4.350 0.001 0.000 0.267 145 E C -2.312 174.286 176.600 -0.004 0.000 1.032 145 E CA -1.521 54.875 56.400 -0.008 0.000 0.889 145 E CB 0.084 29.785 29.700 0.002 0.000 0.984 145 E HN 0.338 nan 8.360 nan 0.000 0.425 146 P HA -0.120 nan 4.420 nan 0.000 0.255 146 P C 0.568 177.870 177.300 0.003 0.000 1.161 146 P CA 1.250 64.353 63.100 0.005 0.000 0.768 146 P CB 0.115 31.822 31.700 0.011 0.000 0.746 147 G N 2.361 111.161 108.800 0.001 0.000 2.189 147 G HA2 -0.289 3.671 3.960 0.001 0.000 0.267 147 G HA3 -0.289 3.671 3.960 0.001 0.000 0.267 147 G C 0.130 175.030 174.900 -0.001 0.000 0.975 147 G CA 0.201 45.301 45.100 0.000 0.000 0.644 147 G HN 0.549 nan 8.290 nan 0.000 0.537 148 K N -0.637 119.762 120.400 -0.003 0.000 2.385 148 K HA 0.387 4.707 4.320 0.001 0.000 0.248 148 K C -0.274 176.321 176.600 -0.008 0.000 0.955 148 K CA -0.814 55.471 56.287 -0.004 0.000 0.816 148 K CB 1.232 33.731 32.500 -0.002 0.000 1.250 148 K HN 0.108 nan 8.250 nan 0.000 0.434 149 N N 0.745 119.441 118.700 -0.007 0.000 2.802 149 N HA 0.137 4.877 4.740 0.001 0.000 0.288 149 N C -1.133 174.370 175.510 -0.011 0.000 1.268 149 N CA -0.265 52.779 53.050 -0.010 0.000 1.035 149 N CB 0.653 39.136 38.487 -0.007 0.000 1.353 149 N HN 0.412 nan 8.380 nan 0.000 0.522 150 A N 0.470 123.282 122.820 -0.013 0.000 2.365 150 A HA 0.520 4.841 4.320 0.001 0.000 0.318 150 A C -0.088 177.483 177.584 -0.022 0.000 1.091 150 A CA -0.666 51.363 52.037 -0.012 0.000 0.763 150 A CB 0.891 19.888 19.000 -0.006 0.000 1.248 150 A HN 0.260 nan 8.150 nan 0.000 0.442 151 I N 2.285 122.840 120.570 -0.024 0.000 2.533 151 I HA 0.134 4.305 4.170 0.001 0.000 0.284 151 I C 1.440 177.538 176.117 -0.033 0.000 1.109 151 I CA 0.090 61.365 61.300 -0.041 0.000 1.412 151 I CB 1.375 39.355 38.000 -0.032 0.000 1.396 151 I HN 0.836 nan 8.210 nan 0.000 0.543 152 A N 6.910 129.688 122.820 -0.070 0.000 1.861 152 A HA 0.056 4.377 4.320 0.001 0.000 0.212 152 A C 0.680 178.302 177.584 0.064 0.000 1.199 152 A CA 1.106 53.141 52.037 -0.004 0.000 0.613 152 A CB -0.026 18.968 19.000 -0.011 0.000 0.846 152 A HN 0.874 nan 8.150 nan 0.000 0.446 153 H N -3.562 115.509 119.070 0.002 0.000 2.917 153 H HA 0.319 4.876 4.556 0.001 0.000 0.299 153 H C -1.666 173.662 175.328 0.000 0.000 1.418 153 H CA -0.281 55.767 56.048 0.001 0.000 1.138 153 H CB -0.069 29.694 29.762 0.002 0.000 1.830 153 H HN -0.047 nan 8.280 nan 0.000 0.514 154 T N 1.667 116.298 114.554 0.129 0.000 2.856 154 T HA 0.345 4.696 4.350 0.001 0.000 0.292 154 T C 0.207 175.010 174.700 0.172 0.000 0.980 154 T CA -0.530 61.611 62.100 0.069 0.000 1.091 154 T CB 1.036 69.938 68.868 0.057 0.000 0.936 154 T HN 0.322 nan 8.240 nan 0.000 0.503 155 V N 4.018 123.980 119.914 0.080 0.000 2.383 155 V HA 0.148 4.268 4.120 0.001 0.000 0.275 155 V C 0.574 176.703 176.094 0.058 0.000 1.036 155 V CA -0.870 61.493 62.300 0.106 0.000 0.889 155 V CB 1.313 33.164 31.823 0.047 0.000 0.985 155 V HN 0.825 nan 8.190 nan 0.000 0.459 156 D N 4.605 125.040 120.400 0.059 0.000 2.451 156 D HA -0.038 4.602 4.640 0.001 0.000 0.254 156 D C 1.405 177.713 176.300 0.013 0.000 1.204 156 D CA 0.108 54.126 54.000 0.030 0.000 0.896 156 D CB 0.692 41.510 40.800 0.029 0.000 1.136 156 D HN 0.685 nan 8.370 nan 0.000 0.499 157 R N 2.754 123.249 120.500 -0.008 0.000 2.310 157 R HA -0.015 4.326 4.340 0.001 0.000 0.202 157 R C 0.306 176.572 176.300 -0.056 0.000 0.933 157 R CA -0.447 55.631 56.100 -0.037 0.000 1.054 157 R CB -0.177 30.093 30.300 -0.050 0.000 0.985 157 R HN 0.160 nan 8.270 nan 0.000 0.489 158 N N 1.166 119.849 118.700 -0.029 0.000 2.438 158 N HA 0.104 4.844 4.740 0.001 0.000 0.267 158 N C 0.532 176.049 175.510 0.010 0.000 1.222 158 N CA 1.391 54.426 53.050 -0.025 0.000 0.930 158 N CB 0.828 39.313 38.487 -0.003 0.000 1.083 158 N HN 0.409 nan 8.380 nan 0.000 0.476 159 G N 2.136 110.942 108.800 0.010 0.000 2.143 159 G HA2 -0.248 3.712 3.960 0.001 0.000 0.249 159 G HA3 -0.248 3.712 3.960 0.001 0.000 0.249 159 G C -0.411 174.617 174.900 0.213 0.000 0.981 159 G CA 0.292 45.490 45.100 0.163 0.000 0.665 159 G HN 0.634 nan 8.290 nan 0.000 0.528 160 L N -0.084 121.145 121.223 0.009 0.000 2.317 160 L HA 0.921 5.261 4.340 0.001 0.000 0.281 160 L C -0.718 176.105 176.870 -0.078 0.000 1.024 160 L CA -1.370 53.502 54.840 0.052 0.000 0.810 160 L CB 0.670 42.715 42.059 -0.024 0.000 1.240 160 L HN 0.134 nan 8.230 nan 0.000 0.427 161 W N 2.504 123.796 121.300 -0.012 0.000 2.936 161 W HA 0.443 5.103 4.660 0.001 0.000 0.338 161 W C -0.732 175.781 176.519 -0.010 0.000 1.121 161 W CA -0.398 56.959 57.345 0.021 0.000 1.209 161 W CB 1.053 30.547 29.460 0.055 0.000 1.420 161 W HN 0.447 nan 8.180 nan 0.000 0.516 162 H N 1.433 120.653 119.070 0.250 0.000 2.742 162 H HA 0.507 5.064 4.556 0.001 0.000 0.302 162 H C 0.365 175.805 175.328 0.188 0.000 1.069 162 H CA -0.121 56.026 56.048 0.165 0.000 1.446 162 H CB 0.709 30.535 29.762 0.107 0.000 1.462 162 H HN 0.459 nan 8.280 nan 0.000 0.499 163 A N 5.063 128.029 122.820 0.243 0.000 2.409 163 A HA 0.415 4.736 4.320 0.001 0.000 0.262 163 A C -0.250 177.430 177.584 0.160 0.000 1.113 163 A CA -0.281 51.864 52.037 0.179 0.000 0.790 163 A CB 0.010 19.090 19.000 0.134 0.000 1.046 163 A HN 0.688 nan 8.150 nan 0.000 0.496 164 L N 1.099 122.404 121.223 0.136 0.000 2.216 164 L HA 0.769 5.110 4.340 0.001 0.000 0.260 164 L C 0.681 177.620 176.870 0.114 0.000 1.036 164 L CA -0.772 54.136 54.840 0.114 0.000 0.914 164 L CB 2.031 44.150 42.059 0.100 0.000 1.501 164 L HN 0.816 nan 8.230 nan 0.000 0.485 165 T N -2.981 111.656 114.554 0.138 0.000 2.901 165 T HA 0.620 4.970 4.350 0.001 0.000 0.293 165 T C -2.881 171.973 174.700 0.256 0.000 1.084 165 T CA -2.128 60.090 62.100 0.197 0.000 1.008 165 T CB 2.038 71.027 68.868 0.202 0.000 1.170 165 T HN 0.145 nan 8.240 nan 0.000 0.509 166 P HA 0.260 nan 4.420 nan 0.000 0.271 166 P C -0.853 176.497 177.300 0.083 0.000 1.233 166 P CA -0.363 62.825 63.100 0.147 0.000 0.789 166 P CB 0.278 31.964 31.700 -0.023 0.000 0.951 167 Q N 0.472 120.337 119.800 0.109 0.000 2.337 167 Q HA 0.501 4.842 4.340 0.001 0.000 0.270 167 Q C -1.534 174.460 176.000 -0.010 0.000 1.043 167 Q CA -0.502 55.320 55.803 0.032 0.000 0.794 167 Q CB 1.999 30.881 28.738 0.240 0.000 1.281 167 Q HN 0.341 nan 8.270 nan 0.000 0.446 168 F N 3.696 123.305 119.950 -0.568 0.000 2.460 168 F HA 0.620 5.148 4.527 0.001 0.000 0.341 168 F C -1.717 173.750 175.800 -0.554 0.000 1.130 168 F CA -1.050 56.738 58.000 -0.354 0.000 0.962 168 F CB 0.629 39.518 39.000 -0.186 0.000 1.171 168 F HN 0.461 nan 8.300 nan 0.000 0.436 169 F N 4.607 124.495 119.950 -0.105 0.000 2.662 169 F HA 0.534 5.062 4.527 0.001 0.000 0.312 169 F C -2.483 172.844 175.800 -0.789 0.000 1.113 169 F CA -2.461 55.315 58.000 -0.372 0.000 0.951 169 F CB 1.599 40.445 39.000 -0.257 0.000 1.344 169 F HN 0.246 nan 8.300 nan 0.000 0.462 170 P HA 0.116 nan 4.420 nan 0.000 0.268 170 P C 0.558 177.552 177.300 -0.509 0.000 1.204 170 P CA -0.059 62.317 63.100 -1.206 0.000 0.768 170 P CB 0.799 31.889 31.700 -1.016 0.000 0.842 171 R N 3.707 123.991 120.500 -0.361 0.000 2.097 171 R HA -0.205 4.136 4.340 0.001 0.000 0.236 171 R C 1.412 177.635 176.300 -0.129 0.000 1.135 171 R CA 2.085 58.091 56.100 -0.157 0.000 0.934 171 R CB -0.325 29.917 30.300 -0.097 0.000 0.846 171 R HN 0.555 nan 8.270 nan 0.000 0.431 172 E N 0.302 120.404 120.200 -0.163 0.000 2.150 172 E HA -0.184 4.167 4.350 0.001 0.000 0.193 172 E C 1.969 178.504 176.600 -0.108 0.000 0.985 172 E CA 0.749 57.075 56.400 -0.123 0.000 0.814 172 E CB -0.135 29.481 29.700 -0.140 0.000 0.752 172 E HN 0.160 nan 8.360 nan 0.000 0.466 173 L N 1.179 122.278 121.223 -0.208 0.000 2.046 173 L HA -0.143 4.197 4.340 0.001 0.000 0.208 173 L C 2.174 178.896 176.870 -0.246 0.000 1.077 173 L CA 1.290 55.975 54.840 -0.259 0.000 0.747 173 L CB -0.462 41.347 42.059 -0.416 0.000 0.896 173 L HN 0.117 nan 8.230 nan 0.000 0.432 174 L N -0.690 120.387 121.223 -0.243 0.000 2.017 174 L HA -0.242 4.099 4.340 0.001 0.000 0.208 174 L C 2.700 179.485 176.870 -0.140 0.000 1.073 174 L CA 2.205 56.892 54.840 -0.255 0.000 0.745 174 L CB -1.197 40.753 42.059 -0.182 0.000 0.894 174 L HN 0.556 nan 8.230 nan 0.000 0.432 175 H N -0.417 118.565 119.070 -0.146 0.000 2.319 175 H HA -0.185 4.372 4.556 0.001 0.000 0.299 175 H C 1.635 176.907 175.328 -0.093 0.000 1.092 175 H CA 2.227 58.214 56.048 -0.102 0.000 1.302 175 H CB -0.078 29.635 29.762 -0.083 0.000 1.373 175 H HN 0.404 nan 8.280 nan 0.000 0.497 176 D N 0.006 120.458 120.400 0.087 0.000 2.117 176 D HA -0.119 4.522 4.640 0.001 0.000 0.197 176 D C 2.625 178.898 176.300 -0.044 0.000 0.987 176 D CA 1.196 55.223 54.000 0.045 0.000 0.829 176 D CB -0.768 40.066 40.800 0.056 0.000 0.961 176 D HN 0.367 nan 8.370 nan 0.000 0.460 177 C N 0.279 119.534 119.300 -0.075 0.000 2.440 177 C HA 0.010 4.471 4.460 0.001 0.000 0.278 177 C C 2.890 177.828 174.990 -0.086 0.000 1.295 177 C CA 0.035 59.023 59.018 -0.050 0.000 1.738 177 C CB -0.984 26.697 27.740 -0.099 0.000 1.987 177 C HN 0.341 nan 8.230 nan 0.000 0.492 178 L N 0.178 121.306 121.223 -0.158 0.000 2.093 178 L HA -0.134 4.206 4.340 0.001 0.000 0.208 178 L C 2.711 179.473 176.870 -0.180 0.000 1.085 178 L CA 1.488 56.224 54.840 -0.174 0.000 0.755 178 L CB -0.707 41.235 42.059 -0.195 0.000 0.904 178 L HN 0.365 nan 8.230 nan 0.000 0.435 179 T N -1.056 113.366 114.554 -0.221 0.000 2.777 179 T HA -0.220 4.131 4.350 0.001 0.000 0.266 179 T C 1.991 176.629 174.700 -0.104 0.000 1.040 179 T CA 1.284 63.265 62.100 -0.198 0.000 1.141 179 T CB -0.125 68.595 68.868 -0.246 0.000 0.868 179 T HN 0.262 nan 8.240 nan 0.000 0.444 180 R N 0.786 121.253 120.500 -0.055 0.000 2.066 180 R HA 0.010 4.350 4.340 0.001 0.000 0.232 180 R C 2.632 178.924 176.300 -0.014 0.000 1.131 180 R CA 1.340 57.446 56.100 0.011 0.000 0.955 180 R CB -0.472 29.878 30.300 0.083 0.000 0.851 180 R HN 0.339 nan 8.270 nan 0.000 0.432 181 A N 1.274 124.047 122.820 -0.078 0.000 1.883 181 A HA -0.174 4.147 4.320 0.001 0.000 0.217 181 A C 2.223 179.623 177.584 -0.306 0.000 1.186 181 A CA 1.430 53.261 52.037 -0.342 0.000 0.624 181 A CB -0.678 18.137 19.000 -0.309 0.000 0.822 181 A HN 0.370 nan 8.150 nan 0.000 0.444 182 L N -0.228 120.880 121.223 -0.193 0.000 2.046 182 L HA -0.198 4.143 4.340 0.001 0.000 0.208 182 L C 2.650 179.449 176.870 -0.119 0.000 1.077 182 L CA 1.532 56.280 54.840 -0.154 0.000 0.747 182 L CB -0.561 41.422 42.059 -0.128 0.000 0.896 182 L HN 0.585 nan 8.230 nan 0.000 0.432 183 N N 0.540 119.186 118.700 -0.091 0.000 2.223 183 N HA -0.200 4.541 4.740 0.001 0.000 0.185 183 N C 1.265 176.747 175.510 -0.046 0.000 1.016 183 N CA 1.202 54.218 53.050 -0.056 0.000 0.863 183 N CB 0.151 38.618 38.487 -0.033 0.000 0.983 183 N HN 0.448 nan 8.380 nan 0.000 0.429 184 E N -0.404 119.762 120.200 -0.055 0.000 2.445 184 E HA 0.103 4.454 4.350 0.001 0.000 0.189 184 E C 0.410 176.963 176.600 -0.079 0.000 1.069 184 E CA 0.042 56.428 56.400 -0.023 0.000 0.871 184 E CB -0.125 29.631 29.700 0.093 0.000 0.991 184 E HN 0.466 nan 8.360 nan 0.000 0.481 185 G N 1.694 110.424 108.800 -0.118 0.000 2.305 185 G HA2 -0.330 3.631 3.960 0.001 0.000 0.287 185 G HA3 -0.330 3.631 3.960 0.001 0.000 0.287 185 G C 0.309 175.106 174.900 -0.171 0.000 1.036 185 G CA 0.272 45.301 45.100 -0.118 0.000 0.887 185 G HN 0.434 nan 8.290 nan 0.000 0.505 186 A N -0.561 122.061 122.820 -0.331 0.000 2.332 186 A HA 0.731 5.052 4.320 0.001 0.000 0.258 186 A C 0.863 178.294 177.584 -0.256 0.000 1.087 186 A CA 0.653 52.435 52.037 -0.426 0.000 0.802 186 A CB 0.535 18.866 19.000 -1.115 0.000 1.042 186 A HN 0.753 nan 8.150 nan 0.000 0.489 187 T N 2.271 116.725 114.554 -0.167 0.000 2.738 187 T HA 0.390 4.741 4.350 0.001 0.000 0.294 187 T C -0.056 174.584 174.700 -0.101 0.000 0.914 187 T CA 0.587 62.627 62.100 -0.101 0.000 1.052 187 T CB -0.712 68.127 68.868 -0.048 0.000 0.897 187 T HN 0.364 nan 8.240 nan 0.000 0.522 188 I N 3.624 124.131 120.570 -0.105 0.000 2.336 188 I HA 0.267 4.438 4.170 0.001 0.000 0.292 188 I C 1.522 177.607 176.117 -0.053 0.000 0.991 188 I CA -0.505 60.742 61.300 -0.089 0.000 1.227 188 I CB 1.845 39.778 38.000 -0.112 0.000 1.366 188 I HN 0.689 nan 8.210 nan 0.000 0.466 189 T N 0.896 115.432 114.554 -0.030 0.000 3.480 189 T HA 0.174 4.525 4.350 0.001 0.000 0.229 189 T C 0.258 174.956 174.700 -0.003 0.000 0.944 189 T CA -0.095 61.998 62.100 -0.011 0.000 1.388 189 T CB -0.107 68.766 68.868 0.008 0.000 1.180 189 T HN 0.571 nan 8.240 nan 0.000 0.414 190 D N 0.723 121.132 120.400 0.016 0.000 2.569 190 D HA 0.392 5.033 4.640 0.001 0.000 0.266 190 D C 0.812 177.125 176.300 0.022 0.000 1.164 190 D CA -0.688 53.334 54.000 0.036 0.000 1.071 190 D CB 0.597 41.443 40.800 0.076 0.000 1.183 190 D HN 0.083 nan 8.370 nan 0.000 0.613 191 E N -0.293 119.942 120.200 0.060 0.000 2.110 191 E HA -0.023 4.328 4.350 0.001 0.000 0.193 191 E C 1.919 178.453 176.600 -0.110 0.000 0.988 191 E CA 1.826 58.218 56.400 -0.013 0.000 0.804 191 E CB -0.672 29.097 29.700 0.116 0.000 0.745 191 E HN 0.547 nan 8.360 nan 0.000 0.458 192 A N 0.782 123.659 122.820 0.096 0.000 1.933 192 A HA -0.214 4.107 4.320 0.001 0.000 0.218 192 A C 2.292 179.878 177.584 0.004 0.000 1.175 192 A CA 1.991 54.091 52.037 0.104 0.000 0.628 192 A CB -0.851 18.296 19.000 0.245 0.000 0.814 192 A HN 0.352 nan 8.150 nan 0.000 0.444 193 S N 0.053 115.760 115.700 0.011 0.000 2.419 193 S HA 0.046 4.516 4.470 0.001 0.000 0.233 193 S C 1.972 176.571 174.600 -0.003 0.000 1.016 193 S CA 1.278 59.484 58.200 0.010 0.000 0.974 193 S CB -0.532 62.673 63.200 0.009 0.000 0.786 193 S HN 0.859 nan 8.310 nan 0.000 0.492 194 A N 2.085 124.868 122.820 -0.062 0.000 1.897 194 A HA 0.210 4.530 4.320 0.001 0.000 0.215 194 A C 2.298 179.872 177.584 -0.017 0.000 1.181 194 A CA 1.078 53.078 52.037 -0.061 0.000 0.620 194 A CB -0.650 18.268 19.000 -0.138 0.000 0.821 194 A HN 0.483 nan 8.150 nan 0.000 0.443 195 L N -0.091 121.062 121.223 -0.117 0.000 2.083 195 L HA -0.174 4.167 4.340 0.001 0.000 0.209 195 L C 2.386 179.314 176.870 0.096 0.000 1.083 195 L CA 2.011 56.833 54.840 -0.030 0.000 0.752 195 L CB -1.448 40.508 42.059 -0.172 0.000 0.899 195 L HN 0.542 nan 8.230 nan 0.000 0.433 196 E N -1.019 119.193 120.200 0.020 0.000 2.077 196 E HA -0.285 4.066 4.350 0.001 0.000 0.193 196 E C 2.061 178.651 176.600 -0.016 0.000 0.989 196 E CA 1.336 57.712 56.400 -0.040 0.000 0.800 196 E CB -0.272 29.418 29.700 -0.016 0.000 0.746 196 E HN 0.394 nan 8.360 nan 0.000 0.452 197 Y N 0.387 120.648 120.300 -0.065 0.000 2.256 197 Y HA -0.235 4.315 4.550 0.001 0.000 0.288 197 Y C 1.688 177.550 175.900 -0.063 0.000 1.155 197 Y CA 0.982 59.047 58.100 -0.059 0.000 1.203 197 Y CB -0.055 38.375 38.460 -0.049 0.000 0.980 197 Y HN 0.052 nan 8.280 nan 0.000 0.530 198 C N 0.511 119.806 119.300 -0.007 0.000 2.578 198 C HA 0.429 4.889 4.460 0.001 0.000 0.285 198 C C 1.827 176.633 174.990 -0.306 0.000 1.297 198 C CA 0.710 59.677 59.018 -0.085 0.000 1.690 198 C CB -1.100 26.745 27.740 0.175 0.000 1.773 198 C HN 0.902 nan 8.230 nan 0.000 0.594 199 G N 0.016 108.615 108.800 -0.335 0.000 2.175 199 G HA2 -0.226 3.735 3.960 0.001 0.000 0.244 199 G HA3 -0.226 3.735 3.960 0.001 0.000 0.244 199 G C -0.085 174.464 174.900 -0.585 0.000 0.982 199 G CA -0.357 44.473 45.100 -0.451 0.000 0.641 199 G HN 0.455 nan 8.290 nan 0.000 0.527 200 F N -0.106 119.709 119.950 -0.224 0.000 2.380 200 F HA 0.715 5.243 4.527 0.001 0.000 0.321 200 F C 0.922 176.476 175.800 -0.409 0.000 1.103 200 F CA -0.471 57.426 58.000 -0.171 0.000 1.067 200 F CB 1.079 40.030 39.000 -0.081 0.000 1.265 200 F HN 0.054 nan 8.300 nan 0.000 0.517 201 H N 0.069 119.279 119.070 0.232 0.000 2.569 201 H HA 0.324 4.881 4.556 0.001 0.000 0.247 201 H C -2.449 172.969 175.328 0.150 0.000 1.346 201 H CA -1.789 54.343 56.048 0.141 0.000 1.502 201 H CB 0.150 29.960 29.762 0.080 0.000 1.512 201 H HN 0.220 nan 8.280 nan 0.000 0.502 202 P HA -0.012 nan 4.420 nan 0.000 0.268 202 P C 0.014 177.384 177.300 0.117 0.000 1.208 202 P CA -0.285 62.948 63.100 0.222 0.000 0.777 202 P CB 0.860 32.760 31.700 0.334 0.000 0.875 203 Q N 1.007 120.848 119.800 0.069 0.000 2.354 203 Q HA 0.304 4.645 4.340 0.001 0.000 0.244 203 Q C -0.376 175.562 176.000 -0.102 0.000 0.969 203 Q CA -0.164 55.630 55.803 -0.015 0.000 0.885 203 Q CB 0.647 29.383 28.738 -0.004 0.000 1.241 203 Q HN 0.423 nan 8.270 nan 0.000 0.461 204 L N 1.685 122.772 121.223 -0.226 0.000 2.265 204 L HA 0.376 4.717 4.340 0.001 0.000 0.289 204 L C -0.527 176.130 176.870 -0.355 0.000 1.033 204 L CA -0.709 53.878 54.840 -0.422 0.000 0.814 204 L CB 1.462 42.982 42.059 -0.899 0.000 1.203 204 L HN 0.185 nan 8.230 nan 0.000 0.423 205 V N 3.265 123.041 119.914 -0.230 0.000 2.357 205 V HA 0.169 4.290 4.120 0.001 0.000 0.284 205 V C 0.251 176.306 176.094 -0.066 0.000 1.018 205 V CA -0.694 61.531 62.300 -0.125 0.000 0.841 205 V CB 1.560 33.335 31.823 -0.080 0.000 0.991 205 V HN 0.722 nan 8.190 nan 0.000 0.437 206 E N 3.611 123.827 120.200 0.026 0.000 2.415 206 E HA 0.422 4.773 4.350 0.001 0.000 0.263 206 E C 0.308 176.978 176.600 0.117 0.000 0.995 206 E CA 0.189 56.720 56.400 0.218 0.000 0.915 206 E CB 0.788 30.695 29.700 0.345 0.000 0.951 206 E HN 0.822 nan 8.360 nan 0.000 0.449 207 G N 3.653 112.526 108.800 0.121 0.000 2.714 207 G HA2 0.385 4.345 3.960 0.001 0.000 0.292 207 G HA3 0.385 4.345 3.960 0.001 0.000 0.292 207 G C -0.982 173.916 174.900 -0.004 0.000 1.308 207 G CA -0.993 44.128 45.100 0.034 0.000 0.964 207 G HN 0.557 nan 8.290 nan 0.000 0.484 208 R N -0.158 120.290 120.500 -0.087 0.000 2.570 208 R HA 0.315 4.656 4.340 0.001 0.000 0.277 208 R C 1.226 177.428 176.300 -0.163 0.000 1.039 208 R CA 0.371 56.372 56.100 -0.164 0.000 1.065 208 R CB 1.028 31.133 30.300 -0.325 0.000 0.964 208 R HN 0.515 nan 8.270 nan 0.000 0.428 209 A N 2.508 125.225 122.820 -0.171 0.000 2.168 209 A HA -0.122 4.199 4.320 0.001 0.000 0.215 209 A C 0.940 178.366 177.584 -0.262 0.000 1.152 209 A CA 1.156 53.086 52.037 -0.179 0.000 0.716 209 A CB -0.236 18.671 19.000 -0.155 0.000 0.794 209 A HN 0.843 nan 8.150 nan 0.000 0.465 210 D N -0.779 119.366 120.400 -0.425 0.000 2.336 210 D HA -0.048 4.593 4.640 0.001 0.000 0.229 210 D C 0.411 176.439 176.300 -0.454 0.000 1.061 210 D CA -0.057 53.468 54.000 -0.792 0.000 0.875 210 D CB -0.682 39.309 40.800 -1.347 0.000 0.904 210 D HN 0.219 nan 8.370 nan 0.000 0.525 211 N N 1.493 120.051 118.700 -0.236 0.000 3.050 211 N HA 0.081 4.822 4.740 0.001 0.000 0.289 211 N C -0.194 175.305 175.510 -0.017 0.000 1.209 211 N CA -0.465 52.538 53.050 -0.079 0.000 1.154 211 N CB -0.585 37.876 38.487 -0.043 0.000 1.444 211 N HN 0.437 nan 8.380 nan 0.000 0.529 212 I N -1.908 118.674 120.570 0.020 0.000 2.797 212 I HA 0.456 4.627 4.170 0.001 0.000 0.310 212 I C 0.186 176.344 176.117 0.069 0.000 0.990 212 I CA -1.022 60.318 61.300 0.066 0.000 1.228 212 I CB 1.097 39.188 38.000 0.152 0.000 1.406 212 I HN 0.016 nan 8.210 nan 0.000 0.534 213 K N 3.531 123.964 120.400 0.054 0.000 2.265 213 K HA 0.471 4.791 4.320 0.001 0.000 0.267 213 K C -1.225 175.399 176.600 0.040 0.000 0.994 213 K CA -0.705 55.603 56.287 0.034 0.000 0.860 213 K CB 1.628 34.140 32.500 0.021 0.000 1.099 213 K HN 0.615 nan 8.250 nan 0.000 0.448 214 V N 4.973 124.908 119.914 0.035 0.000 2.439 214 V HA 0.049 4.170 4.120 0.001 0.000 0.271 214 V C 0.478 176.589 176.094 0.027 0.000 1.040 214 V CA 0.417 62.739 62.300 0.036 0.000 1.002 214 V CB 0.905 32.749 31.823 0.035 0.000 1.000 214 V HN 1.030 nan 8.190 nan 0.000 0.477 215 T N 4.284 118.855 114.554 0.030 0.000 3.057 215 T HA 0.244 4.595 4.350 0.001 0.000 0.254 215 T C 0.682 175.399 174.700 0.028 0.000 0.965 215 T CA -0.171 61.945 62.100 0.026 0.000 0.978 215 T CB 0.437 69.320 68.868 0.026 0.000 1.169 215 T HN 0.449 nan 8.240 nan 0.000 0.489 216 R N 0.914 121.430 120.500 0.027 0.000 2.873 216 R HA 0.510 4.850 4.340 0.001 0.000 0.264 216 R C -2.172 174.142 176.300 0.022 0.000 1.026 216 R CA -2.340 53.774 56.100 0.024 0.000 1.002 216 R CB 0.524 30.835 30.300 0.019 0.000 1.174 216 R HN -0.154 nan 8.270 nan 0.000 0.488 217 P HA -0.273 nan 4.420 nan 0.000 0.216 217 P C 0.632 177.939 177.300 0.011 0.000 1.157 217 P CA 1.475 64.585 63.100 0.018 0.000 0.880 217 P CB 0.228 31.937 31.700 0.015 0.000 0.791 218 E N -0.529 119.673 120.200 0.004 0.000 2.265 218 E HA -0.212 4.139 4.350 0.001 0.000 0.196 218 E C 1.061 177.656 176.600 -0.008 0.000 0.996 218 E CA 1.281 57.677 56.400 -0.008 0.000 0.832 218 E CB -1.143 28.548 29.700 -0.015 0.000 0.756 218 E HN 0.277 nan 8.360 nan 0.000 0.491 219 D N 1.048 121.452 120.400 0.007 0.000 2.218 219 D HA -0.107 4.533 4.640 0.001 0.000 0.204 219 D C 1.986 178.298 176.300 0.020 0.000 0.976 219 D CA 0.471 54.482 54.000 0.018 0.000 0.853 219 D CB -0.207 40.613 40.800 0.033 0.000 0.939 219 D HN 0.171 nan 8.370 nan 0.000 0.481 220 L N 1.068 122.303 121.223 0.019 0.000 2.017 220 L HA -0.112 4.229 4.340 0.001 0.000 0.208 220 L C 2.169 179.048 176.870 0.016 0.000 1.073 220 L CA 1.769 56.623 54.840 0.024 0.000 0.745 220 L CB -0.730 41.346 42.059 0.028 0.000 0.894 220 L HN -0.015 nan 8.230 nan 0.000 0.432 221 A N -1.171 121.651 122.820 0.002 0.000 1.969 221 A HA -0.154 4.167 4.320 0.001 0.000 0.218 221 A C 2.192 179.766 177.584 -0.017 0.000 1.169 221 A CA 1.653 53.688 52.037 -0.003 0.000 0.635 221 A CB -0.844 18.145 19.000 -0.018 0.000 0.810 221 A HN 0.462 nan 8.150 nan 0.000 0.445 222 L N -0.301 120.889 121.223 -0.054 0.000 2.056 222 L HA 0.017 4.358 4.340 0.001 0.000 0.207 222 L C 2.633 179.444 176.870 -0.097 0.000 1.078 222 L CA 2.060 56.816 54.840 -0.141 0.000 0.749 222 L CB -0.763 41.204 42.059 -0.153 0.000 0.901 222 L HN 0.313 nan 8.230 nan 0.000 0.433 223 A N -0.732 122.101 122.820 0.023 0.000 1.902 223 A HA -0.277 4.044 4.320 0.001 0.000 0.217 223 A C 2.327 179.945 177.584 0.056 0.000 1.181 223 A CA 1.801 53.898 52.037 0.099 0.000 0.623 223 A CB -0.771 18.270 19.000 0.068 0.000 0.818 223 A HN 0.632 nan 8.150 nan 0.000 0.443 224 E N -1.301 118.915 120.200 0.025 0.000 2.110 224 E HA -0.221 4.129 4.350 0.001 0.000 0.193 224 E C 1.753 178.376 176.600 0.037 0.000 0.988 224 E CA 1.424 57.833 56.400 0.016 0.000 0.804 224 E CB -0.274 29.443 29.700 0.030 0.000 0.745 224 E HN 0.620 nan 8.360 nan 0.000 0.458 225 F N 0.340 120.229 119.950 -0.103 0.000 2.102 225 F HA -0.193 4.335 4.527 0.001 0.000 0.298 225 F C 1.750 177.531 175.800 -0.032 0.000 1.105 225 F CA 1.611 59.539 58.000 -0.119 0.000 1.239 225 F CB -0.572 38.279 39.000 -0.247 0.000 0.991 225 F HN 0.064 nan 8.300 nan 0.000 0.474 226 Y N 0.119 120.386 120.300 -0.055 0.000 2.181 226 Y HA -0.241 4.310 4.550 0.001 0.000 0.288 226 Y C 2.443 178.260 175.900 -0.138 0.000 1.146 226 Y CA 1.012 59.028 58.100 -0.139 0.000 1.164 226 Y CB -0.431 38.050 38.460 0.033 0.000 0.982 226 Y HN 0.073 nan 8.280 nan 0.000 0.515 227 L N -0.184 121.074 121.223 0.058 0.000 2.042 227 L HA -0.109 4.232 4.340 0.001 0.000 0.210 227 L C 0.973 177.809 176.870 -0.056 0.000 1.076 227 L CA 1.683 56.515 54.840 -0.013 0.000 0.749 227 L CB -0.758 41.252 42.059 -0.081 0.000 0.893 227 L HN 0.493 nan 8.230 nan 0.000 0.432 228 T N -1.504 112.986 114.554 -0.107 0.000 2.891 228 T HA 0.476 4.826 4.350 0.001 0.000 0.317 228 T C -0.554 174.075 174.700 -0.118 0.000 1.838 228 T CA -0.301 61.720 62.100 -0.133 0.000 1.018 228 T CB 0.612 69.437 68.868 -0.070 0.000 1.941 228 T HN 0.281 nan 8.240 nan 0.000 0.534 229 R N 0.000 120.437 120.500 -0.105 0.000 2.786 229 R HA 0.000 4.341 4.340 0.001 0.000 0.208 229 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 229 R CB 0.000 30.323 30.300 0.037 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535