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 1cnz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKNYHIAVL PGDGIGPEVM AQALKVMDAV RSRFDMRITT SHYDVGGIAI DATA SEQUENCE DNHGHPLPKA TVEGCEQADA ILFGSVGGPK WENLPPESQP ERGALLPLRK DATA SEQUENCE HFKLFSNLRP AKLYQGLEAF CPLRADIAAN GFDILCVREL TGGIYFGQPK DATA SEQUENCE GREGSGQYEK AFDTEVYHRF EIERIARIAF ESARKRRRKV TSIDKANVLQ DATA SEQUENCE SSILWREIVN DVAKTYPDVE LAHMYIDNAT MQLIKDPSQF DVLLCSNLFG DATA SEQUENCE DILSDECAMI TGSMGMLPSA SLNEQGFGLY EPAGGSAPDI AGKNIANPIA DATA SEQUENCE QILSLALLLR YSLDANDAAT AIEQAINRAL EEGVRTGDLA RGAAAVSTDE DATA SEQUENCE MGDIIARYVA EGV 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 S N -0.487 115.190 115.700 -0.039 0.000 2.371 2 S HA 0.228 4.703 4.470 0.008 0.000 0.219 2 S C 0.063 174.569 174.600 -0.158 0.000 1.040 2 S CA 0.845 58.993 58.200 -0.086 0.000 0.958 2 S CB 0.131 63.274 63.200 -0.094 0.000 0.860 2 S HN 0.510 nan 8.310 nan 0.000 0.487 3 K N -0.174 120.038 120.400 -0.313 0.000 2.972 3 K HA -0.168 4.157 4.320 0.008 0.000 0.853 3 K C -0.652 175.632 176.600 -0.527 0.000 2.102 3 K CA 0.477 56.514 56.287 -0.416 0.000 1.382 3 K CB -0.769 31.639 32.500 -0.154 0.000 2.605 3 K HN 0.212 nan 8.250 nan 0.000 0.218 4 N N 0.452 118.957 118.700 -0.324 0.000 2.573 4 N HA -0.194 4.551 4.740 0.008 0.000 0.280 4 N C -1.690 173.704 175.510 -0.193 0.000 1.187 4 N CA 1.378 54.329 53.050 -0.165 0.000 0.717 4 N CB -0.932 37.495 38.487 -0.099 0.000 0.899 4 N HN 0.422 nan 8.380 nan 0.000 0.546 5 Y N 0.758 121.106 120.300 0.080 0.000 2.320 5 Y HA 0.414 4.967 4.550 0.006 0.000 0.324 5 Y C 1.016 177.009 175.900 0.155 0.000 1.190 5 Y CA -0.637 57.519 58.100 0.093 0.000 1.215 5 Y CB 1.146 39.634 38.460 0.047 0.000 1.221 5 Y HN 0.403 nan 8.280 nan 0.000 0.486 6 H N 2.654 121.861 119.070 0.228 0.000 2.589 6 H HA 0.593 5.153 4.556 0.008 0.000 0.351 6 H C -1.463 173.952 175.328 0.145 0.000 1.074 6 H CA -0.735 55.410 56.048 0.162 0.000 1.203 6 H CB 0.898 30.747 29.762 0.145 0.000 1.558 6 H HN 0.565 nan 8.280 nan 0.000 0.522 7 I N 3.423 123.738 120.570 -0.426 0.000 2.465 7 I HA 0.497 4.672 4.170 0.008 0.000 0.291 7 I C -0.391 175.510 176.117 -0.361 0.000 1.014 7 I CA -1.148 59.984 61.300 -0.280 0.000 1.093 7 I CB 1.975 39.879 38.000 -0.161 0.000 1.267 7 I HN 0.705 nan 8.210 nan 0.000 0.431 8 A N 6.510 129.266 122.820 -0.108 0.000 2.276 8 A HA 0.631 4.956 4.320 0.008 0.000 0.300 8 A C -0.520 177.084 177.584 0.034 0.000 1.235 8 A CA -0.371 51.726 52.037 0.101 0.000 0.867 8 A CB 0.545 19.668 19.000 0.205 0.000 1.137 8 A HN 0.451 nan 8.150 nan 0.000 0.527 9 V N 4.276 124.173 119.914 -0.030 0.000 2.347 9 V HA 0.284 4.409 4.120 0.008 0.000 0.280 9 V C -0.624 175.370 176.094 -0.167 0.000 1.021 9 V CA -0.158 62.012 62.300 -0.216 0.000 0.847 9 V CB 1.012 32.478 31.823 -0.596 0.000 0.990 9 V HN 0.702 nan 8.190 nan 0.000 0.444 10 L N 9.055 130.197 121.223 -0.134 0.000 2.506 10 L HA 0.410 4.755 4.340 0.008 0.000 0.247 10 L C -1.460 175.177 176.870 -0.389 0.000 1.141 10 L CA -1.388 53.340 54.840 -0.186 0.000 0.973 10 L CB 1.220 43.199 42.059 -0.133 0.000 1.319 10 L HN 0.374 nan 8.230 nan 0.000 0.455 11 P HA -0.063 nan 4.420 nan 0.000 0.216 11 P C 1.031 178.155 177.300 -0.293 0.000 1.150 11 P CA 1.472 64.421 63.100 -0.251 0.000 0.837 11 P CB 0.378 31.992 31.700 -0.144 0.000 0.786 12 G N -0.232 108.396 108.800 -0.287 0.000 2.498 12 G HA2 -0.162 3.803 3.960 0.008 0.000 0.245 12 G HA3 -0.162 3.803 3.960 0.008 0.000 0.245 12 G C -1.027 173.783 174.900 -0.148 0.000 1.204 12 G CA 0.082 45.017 45.100 -0.274 0.000 0.933 12 G HN 0.253 nan 8.290 nan 0.000 0.574 13 D N 0.987 121.322 120.400 -0.108 0.000 2.374 13 D HA 0.594 5.239 4.640 0.008 0.000 0.239 13 D C 1.117 177.444 176.300 0.045 0.000 0.991 13 D CA 1.112 55.112 54.000 -0.001 0.000 0.960 13 D CB 0.930 41.742 40.800 0.019 0.000 1.284 13 D HN 1.857 nan 8.370 nan 0.000 0.512 14 G N 0.959 109.818 108.800 0.098 0.000 2.565 14 G HA2 -0.333 3.632 3.960 0.008 0.000 0.295 14 G HA3 -0.333 3.632 3.960 0.008 0.000 0.295 14 G C 1.091 176.015 174.900 0.039 0.000 1.165 14 G CA 0.514 45.663 45.100 0.081 0.000 0.977 14 G HN 0.707 nan 8.290 nan 0.000 0.546 15 I N 0.437 121.024 120.570 0.028 0.000 3.001 15 I HA 0.332 4.507 4.170 0.008 0.000 0.268 15 I C 2.354 178.469 176.117 -0.004 0.000 1.267 15 I CA 1.688 62.995 61.300 0.010 0.000 1.472 15 I CB -0.756 37.249 38.000 0.008 0.000 1.089 15 I HN 0.672 nan 8.210 nan 0.000 0.468 16 G N 2.585 111.378 108.800 -0.012 0.000 2.480 16 G HA2 -0.157 3.808 3.960 0.008 0.000 0.216 16 G HA3 -0.157 3.808 3.960 0.008 0.000 0.216 16 G C -0.398 174.470 174.900 -0.053 0.000 1.200 16 G CA 1.122 46.194 45.100 -0.046 0.000 0.782 16 G HN 0.396 nan 8.290 nan 0.000 0.554 17 P HA -0.027 nan 4.420 nan 0.000 0.218 17 P C 1.636 178.926 177.300 -0.015 0.000 1.148 17 P CA 1.226 64.310 63.100 -0.027 0.000 0.822 17 P CB 0.023 31.718 31.700 -0.008 0.000 0.784 18 E N -0.357 119.835 120.200 -0.012 0.000 2.015 18 E HA -0.120 4.235 4.350 0.008 0.000 0.191 18 E C 1.985 178.575 176.600 -0.016 0.000 0.991 18 E CA 1.799 58.192 56.400 -0.011 0.000 0.802 18 E CB -0.757 28.938 29.700 -0.009 0.000 0.759 18 E HN 0.184 nan 8.360 nan 0.000 0.447 19 V N -0.800 119.103 119.914 -0.019 0.000 2.809 19 V HA -0.141 3.984 4.120 0.008 0.000 0.256 19 V C 2.234 178.313 176.094 -0.025 0.000 1.080 19 V CA 1.375 63.662 62.300 -0.021 0.000 1.102 19 V CB -0.342 31.470 31.823 -0.017 0.000 0.705 19 V HN 0.113 nan 8.190 nan 0.000 0.475 20 M N 1.972 121.553 119.600 -0.032 0.000 2.175 20 M HA 0.184 4.669 4.480 0.008 0.000 0.264 20 M C 2.155 178.438 176.300 -0.028 0.000 1.063 20 M CA 1.959 57.232 55.300 -0.045 0.000 1.119 20 M CB -0.821 31.733 32.600 -0.076 0.000 1.377 20 M HN 0.390 nan 8.290 nan 0.000 0.415 21 A N -0.290 122.522 122.820 -0.013 0.000 1.940 21 A HA -0.193 4.132 4.320 0.008 0.000 0.219 21 A C 2.019 179.598 177.584 -0.008 0.000 1.176 21 A CA 1.690 53.728 52.037 0.001 0.000 0.631 21 A CB -0.657 18.344 19.000 0.001 0.000 0.814 21 A HN 0.615 nan 8.150 nan 0.000 0.446 22 Q N -0.744 119.046 119.800 -0.018 0.000 2.187 22 Q HA 0.107 4.452 4.340 0.008 0.000 0.199 22 Q C 2.312 178.298 176.000 -0.023 0.000 0.957 22 Q CA 1.280 57.069 55.803 -0.023 0.000 0.857 22 Q CB -0.764 27.956 28.738 -0.030 0.000 0.929 22 Q HN 0.648 nan 8.270 nan 0.000 0.453 23 A N 0.971 123.777 122.820 -0.024 0.000 1.930 23 A HA -0.094 4.231 4.320 0.008 0.000 0.217 23 A C 2.192 179.761 177.584 -0.024 0.000 1.175 23 A CA 0.936 52.957 52.037 -0.027 0.000 0.627 23 A CB -0.615 18.365 19.000 -0.032 0.000 0.815 23 A HN 0.301 nan 8.150 nan 0.000 0.443 24 L N -0.695 120.518 121.223 -0.017 0.000 2.156 24 L HA -0.136 4.209 4.340 0.008 0.000 0.208 24 L C 2.580 179.453 176.870 0.006 0.000 1.095 24 L CA 1.624 56.463 54.840 -0.001 0.000 0.770 24 L CB -0.344 41.730 42.059 0.023 0.000 0.914 24 L HN 0.472 nan 8.230 nan 0.000 0.439 25 K N 0.309 120.709 120.400 -0.001 0.000 2.057 25 K HA -0.135 4.190 4.320 0.008 0.000 0.206 25 K C 1.989 178.589 176.600 -0.001 0.000 1.050 25 K CA 1.278 57.563 56.287 -0.002 0.000 0.935 25 K CB 0.078 32.571 32.500 -0.012 0.000 0.715 25 K HN 0.081 nan 8.250 nan 0.000 0.439 26 V N 1.616 121.527 119.914 -0.005 0.000 2.427 26 V HA -0.230 3.895 4.120 0.008 0.000 0.248 26 V C 2.404 178.508 176.094 0.016 0.000 1.051 26 V CA 1.768 64.070 62.300 0.004 0.000 1.048 26 V CB -0.338 31.483 31.823 -0.004 0.000 0.666 26 V HN 0.452 nan 8.190 nan 0.000 0.456 27 M N 0.107 119.710 119.600 0.006 0.000 2.213 27 M HA -0.209 4.276 4.480 0.008 0.000 0.263 27 M C 1.861 178.180 176.300 0.032 0.000 1.062 27 M CA 2.156 57.462 55.300 0.010 0.000 1.105 27 M CB -0.233 32.363 32.600 -0.007 0.000 1.385 27 M HN 0.368 nan 8.290 nan 0.000 0.417 28 D N -0.039 120.378 120.400 0.028 0.000 2.144 28 D HA -0.058 4.588 4.640 0.008 0.000 0.200 28 D C 1.832 178.155 176.300 0.038 0.000 0.978 28 D CA 1.478 55.497 54.000 0.033 0.000 0.833 28 D CB 0.083 40.897 40.800 0.022 0.000 0.961 28 D HN 0.427 nan 8.370 nan 0.000 0.470 29 A N -0.265 122.576 122.820 0.036 0.000 1.972 29 A HA -0.085 4.240 4.320 0.008 0.000 0.219 29 A C 2.393 180.020 177.584 0.072 0.000 1.169 29 A CA 1.230 53.290 52.037 0.037 0.000 0.635 29 A CB -0.563 18.457 19.000 0.033 0.000 0.810 29 A HN 0.216 nan 8.150 nan 0.000 0.446 30 V N -0.251 119.735 119.914 0.119 0.000 2.453 30 V HA -0.203 3.922 4.120 0.008 0.000 0.247 30 V C 2.575 178.809 176.094 0.234 0.000 1.048 30 V CA 1.875 64.323 62.300 0.247 0.000 1.049 30 V CB -0.733 31.190 31.823 0.167 0.000 0.672 30 V HN 0.517 nan 8.190 nan 0.000 0.457 31 R N -0.037 120.541 120.500 0.130 0.000 2.096 31 R HA -0.167 4.178 4.340 0.008 0.000 0.240 31 R C 2.590 178.943 176.300 0.088 0.000 1.139 31 R CA 1.981 58.147 56.100 0.110 0.000 0.952 31 R CB -0.509 29.835 30.300 0.074 0.000 0.854 31 R HN 0.462 nan 8.270 nan 0.000 0.436 32 S N 0.289 116.018 115.700 0.048 0.000 2.345 32 S HA -0.144 4.331 4.470 0.008 0.000 0.219 32 S C 1.869 176.443 174.600 -0.044 0.000 1.031 32 S CA 1.470 59.674 58.200 0.006 0.000 0.984 32 S CB -0.184 63.012 63.200 -0.007 0.000 0.874 32 S HN 0.338 nan 8.310 nan 0.000 0.451 33 R N 0.559 120.994 120.500 -0.108 0.000 2.148 33 R HA 0.069 4.414 4.340 0.008 0.000 0.223 33 R C 0.834 176.825 176.300 -0.514 0.000 1.088 33 R CA 1.460 57.359 56.100 -0.335 0.000 0.985 33 R CB -0.342 29.673 30.300 -0.475 0.000 0.880 33 R HN 0.387 nan 8.270 nan 0.000 0.451 34 F N 0.512 120.470 119.950 0.014 0.000 2.654 34 F HA 0.240 4.773 4.527 0.009 0.000 0.303 34 F C -0.125 175.692 175.800 0.028 0.000 1.099 34 F CA -0.292 57.718 58.000 0.018 0.000 1.270 34 F CB 0.400 39.408 39.000 0.014 0.000 1.024 34 F HN 0.061 nan 8.300 nan 0.000 0.548 35 D N 1.766 122.241 120.400 0.125 0.000 2.697 35 D HA -0.239 4.406 4.640 0.008 0.000 0.235 35 D C -0.351 176.025 176.300 0.127 0.000 1.167 35 D CA 0.720 54.778 54.000 0.096 0.000 0.656 35 D CB -0.633 40.207 40.800 0.067 0.000 1.025 35 D HN 0.220 nan 8.370 nan 0.000 0.419 36 M N 0.531 120.223 119.600 0.153 0.000 2.404 36 M HA 0.376 4.861 4.480 0.008 0.000 0.338 36 M C 0.498 176.878 176.300 0.134 0.000 1.150 36 M CA -0.679 54.721 55.300 0.167 0.000 1.016 36 M CB 1.940 34.657 32.600 0.195 0.000 1.672 36 M HN -0.108 nan 8.290 nan 0.000 0.448 37 R N 3.201 123.775 120.500 0.124 0.000 2.230 37 R HA 0.553 4.898 4.340 0.008 0.000 0.337 37 R C -1.096 175.297 176.300 0.154 0.000 1.063 37 R CA -0.031 56.125 56.100 0.094 0.000 0.935 37 R CB 0.204 30.524 30.300 0.033 0.000 1.121 37 R HN 0.598 nan 8.270 nan 0.000 0.486 38 I N 2.752 123.411 120.570 0.149 0.000 2.420 38 I HA 0.177 4.352 4.170 0.008 0.000 0.282 38 I C 0.248 176.444 176.117 0.131 0.000 1.019 38 I CA -0.641 60.758 61.300 0.165 0.000 1.130 38 I CB 1.887 39.958 38.000 0.118 0.000 1.262 38 I HN 0.525 nan 8.210 nan 0.000 0.454 39 T N 1.297 115.960 114.554 0.181 0.000 2.909 39 T HA 0.679 5.034 4.350 0.008 0.000 0.286 39 T C 0.130 174.927 174.700 0.161 0.000 1.002 39 T CA -0.616 61.612 62.100 0.214 0.000 1.074 39 T CB 1.653 70.699 68.868 0.297 0.000 0.984 39 T HN 0.573 nan 8.240 nan 0.000 0.495 40 T N -0.842 113.784 114.554 0.119 0.000 2.908 40 T HA 0.715 5.070 4.350 0.008 0.000 0.290 40 T C -0.609 174.186 174.700 0.158 0.000 1.034 40 T CA -0.879 61.215 62.100 -0.010 0.000 1.010 40 T CB 1.653 70.568 68.868 0.077 0.000 1.068 40 T HN 0.598 nan 8.240 nan 0.000 0.481 41 S N 0.909 116.662 115.700 0.088 0.000 2.557 41 S HA 0.444 4.919 4.470 0.008 0.000 0.291 41 S C -0.894 173.636 174.600 -0.116 0.000 1.116 41 S CA -0.803 57.442 58.200 0.075 0.000 0.992 41 S CB 0.693 64.037 63.200 0.239 0.000 1.028 41 S HN 0.748 nan 8.310 nan 0.000 0.484 42 H N 1.508 120.311 119.070 -0.446 0.000 2.481 42 H HA 0.451 5.013 4.556 0.008 0.000 0.339 42 H C -1.210 173.710 175.328 -0.680 0.000 1.131 42 H CA -0.261 55.562 56.048 -0.375 0.000 1.301 42 H CB 1.060 30.700 29.762 -0.202 0.000 1.476 42 H HN 0.536 nan 8.280 nan 0.000 0.529 43 Y N 0.270 120.618 120.300 0.080 0.000 2.524 43 Y HA 0.079 4.634 4.550 0.008 0.000 0.347 43 Y C -0.139 175.764 175.900 0.004 0.000 1.005 43 Y CA -1.203 56.924 58.100 0.044 0.000 1.025 43 Y CB 1.417 39.897 38.460 0.033 0.000 1.275 43 Y HN 0.583 nan 8.280 nan 0.000 0.460 44 D N 1.581 122.081 120.400 0.167 0.000 2.414 44 D HA 0.340 4.985 4.640 0.008 0.000 0.242 44 D C -0.840 175.485 176.300 0.041 0.000 1.129 44 D CA 0.446 54.499 54.000 0.088 0.000 0.885 44 D CB 1.693 42.593 40.800 0.167 0.000 1.198 44 D HN 0.291 nan 8.370 nan 0.000 0.437 45 V N 0.891 120.780 119.914 -0.042 0.000 3.120 45 V HA 0.643 4.768 4.120 0.008 0.000 0.303 45 V C 0.437 176.447 176.094 -0.140 0.000 1.238 45 V CA 0.549 62.816 62.300 -0.054 0.000 1.008 45 V CB 1.429 33.233 31.823 -0.030 0.000 1.064 45 V HN 0.841 nan 8.190 nan 0.000 0.434 46 G N 3.955 112.680 108.800 -0.125 0.000 2.528 46 G HA2 -0.092 3.873 3.960 0.008 0.000 0.262 46 G HA3 -0.092 3.873 3.960 0.008 0.000 0.262 46 G C 1.083 175.674 174.900 -0.515 0.000 1.200 46 G CA 0.398 45.351 45.100 -0.246 0.000 0.951 46 G HN 2.133 nan 8.290 nan 0.000 0.566 47 G N -0.416 107.795 108.800 -0.982 0.000 2.513 47 G HA2 -0.061 3.904 3.960 0.008 0.000 0.219 47 G HA3 -0.061 3.904 3.960 0.008 0.000 0.219 47 G C 1.911 176.235 174.900 -0.960 0.000 1.160 47 G CA 2.175 46.020 45.100 -2.091 0.000 0.767 47 G HN 1.329 nan 8.290 nan 0.000 0.571 48 I N 1.601 121.889 120.570 -0.470 0.000 2.361 48 I HA 0.027 4.202 4.170 0.008 0.000 0.251 48 I C 2.863 178.923 176.117 -0.095 0.000 1.133 48 I CA 1.197 62.416 61.300 -0.134 0.000 1.413 48 I CB -0.266 37.696 38.000 -0.063 0.000 1.073 48 I HN 0.186 nan 8.210 nan 0.000 0.424 49 A N 0.127 122.873 122.820 -0.123 0.000 1.968 49 A HA -0.068 4.257 4.320 0.008 0.000 0.217 49 A C 2.301 179.840 177.584 -0.074 0.000 1.169 49 A CA 1.462 53.494 52.037 -0.008 0.000 0.638 49 A CB -0.802 18.179 19.000 -0.032 0.000 0.812 49 A HN 0.469 nan 8.150 nan 0.000 0.446 50 I N -0.122 120.358 120.570 -0.150 0.000 2.252 50 I HA -0.227 3.948 4.170 0.008 0.000 0.245 50 I C 1.836 177.964 176.117 0.018 0.000 1.102 50 I CA 1.418 62.678 61.300 -0.067 0.000 1.385 50 I CB -0.377 37.561 38.000 -0.103 0.000 1.064 50 I HN 0.211 nan 8.210 nan 0.000 0.414 51 D N 0.809 121.242 120.400 0.056 0.000 2.117 51 D HA -0.153 4.492 4.640 0.008 0.000 0.197 51 D C 1.787 178.060 176.300 -0.045 0.000 0.987 51 D CA 1.270 55.327 54.000 0.094 0.000 0.829 51 D CB -0.255 40.637 40.800 0.153 0.000 0.961 51 D HN 0.270 nan 8.370 nan 0.000 0.460 52 N N -0.995 117.601 118.700 -0.174 0.000 2.368 52 N HA -0.000 4.745 4.740 0.008 0.000 0.178 52 N C 0.867 175.905 175.510 -0.787 0.000 1.076 52 N CA 0.533 53.316 53.050 -0.445 0.000 0.889 52 N CB 0.368 38.526 38.487 -0.549 0.000 1.040 52 N HN 0.362 nan 8.380 nan 0.000 0.463 53 H N -2.217 116.798 119.070 -0.091 0.000 3.535 53 H HA 0.310 4.872 4.556 0.009 0.000 0.260 53 H C 0.967 176.199 175.328 -0.161 0.000 1.173 53 H CA 0.725 56.680 56.048 -0.155 0.000 1.168 53 H CB 1.328 30.915 29.762 -0.292 0.000 1.568 53 H HN 0.203 nan 8.280 nan 0.000 0.602 54 G N 1.823 110.609 108.800 -0.022 0.000 2.195 54 G HA2 -0.224 3.741 3.960 0.008 0.000 0.246 54 G HA3 -0.224 3.741 3.960 0.008 0.000 0.246 54 G C 0.119 175.119 174.900 0.166 0.000 0.984 54 G CA 0.448 45.603 45.100 0.092 0.000 0.633 54 G HN 0.689 nan 8.290 nan 0.000 0.525 55 H N -2.877 116.234 119.070 0.068 0.000 3.042 55 H HA 0.495 5.056 4.556 0.008 0.000 0.346 55 H C -2.966 172.372 175.328 0.016 0.000 1.294 55 H CA -1.084 54.985 56.048 0.034 0.000 1.141 55 H CB 1.064 30.844 29.762 0.030 0.000 1.872 55 H HN 0.010 nan 8.280 nan 0.000 0.541 56 P HA 0.059 nan 4.420 nan 0.000 0.235 56 P C 0.440 177.755 177.300 0.026 0.000 1.177 56 P CA 0.270 63.361 63.100 -0.016 0.000 0.785 56 P CB 0.672 32.359 31.700 -0.021 0.000 0.885 57 L N 1.305 122.599 121.223 0.118 0.000 2.495 57 L HA 0.517 4.862 4.340 0.008 0.000 0.248 57 L C -2.701 174.262 176.870 0.154 0.000 1.229 57 L CA -2.827 52.076 54.840 0.104 0.000 0.942 57 L CB 0.559 42.666 42.059 0.081 0.000 1.242 57 L HN -0.250 nan 8.230 nan 0.000 0.484 58 P HA 0.079 nan 4.420 nan 0.000 0.269 58 P C 0.220 177.517 177.300 -0.004 0.000 1.217 58 P CA -0.062 63.025 63.100 -0.021 0.000 0.783 58 P CB 0.542 32.047 31.700 -0.325 0.000 0.898 59 K N 1.139 121.548 120.400 0.015 0.000 2.155 59 K HA -0.023 4.302 4.320 0.008 0.000 0.203 59 K C 1.731 178.286 176.600 -0.075 0.000 1.052 59 K CA 1.308 57.572 56.287 -0.039 0.000 0.948 59 K CB -0.886 31.602 32.500 -0.020 0.000 0.728 59 K HN 0.268 nan 8.250 nan 0.000 0.448 60 A N 1.262 124.035 122.820 -0.080 0.000 1.972 60 A HA -0.107 4.218 4.320 0.008 0.000 0.219 60 A C 2.128 179.596 177.584 -0.193 0.000 1.169 60 A CA 1.948 53.940 52.037 -0.075 0.000 0.635 60 A CB -1.051 17.933 19.000 -0.026 0.000 0.810 60 A HN 0.449 nan 8.150 nan 0.000 0.446 61 T N -0.509 113.930 114.554 -0.192 0.000 2.770 61 T HA -0.085 4.270 4.350 0.008 0.000 0.263 61 T C 1.908 176.441 174.700 -0.278 0.000 1.039 61 T CA 1.511 63.433 62.100 -0.297 0.000 1.142 61 T CB -0.390 68.439 68.868 -0.065 0.000 0.868 61 T HN 0.158 nan 8.240 nan 0.000 0.435 62 V N 1.719 121.558 119.914 -0.125 0.000 2.343 62 V HA -0.186 3.940 4.120 0.008 0.000 0.247 62 V C 2.464 178.560 176.094 0.004 0.000 1.051 62 V CA 1.721 63.994 62.300 -0.045 0.000 1.036 62 V CB -0.638 31.053 31.823 -0.219 0.000 0.654 62 V HN 0.548 nan 8.190 nan 0.000 0.451 63 E N 0.355 120.509 120.200 -0.077 0.000 2.077 63 E HA -0.144 4.211 4.350 0.008 0.000 0.193 63 E C 2.355 178.925 176.600 -0.049 0.000 0.989 63 E CA 1.189 57.573 56.400 -0.026 0.000 0.800 63 E CB -0.520 29.161 29.700 -0.032 0.000 0.746 63 E HN 0.648 nan 8.360 nan 0.000 0.452 64 G N 0.735 109.360 108.800 -0.292 0.000 2.442 64 G HA2 -0.288 3.677 3.960 0.008 0.000 0.219 64 G HA3 -0.288 3.677 3.960 0.008 0.000 0.219 64 G C 1.669 176.501 174.900 -0.113 0.000 1.141 64 G CA 0.920 45.775 45.100 -0.409 0.000 0.763 64 G HN 0.303 nan 8.290 nan 0.000 0.554 65 C N 0.369 119.619 119.300 -0.084 0.000 2.446 65 C HA 0.046 4.511 4.460 0.008 0.000 0.277 65 C C 2.743 177.844 174.990 0.184 0.000 1.275 65 C CA 0.865 59.948 59.018 0.109 0.000 1.727 65 C CB -0.735 27.098 27.740 0.155 0.000 2.010 65 C HN 0.587 nan 8.230 nan 0.000 0.486 66 E N 0.382 120.757 120.200 0.291 0.000 2.160 66 E HA -0.246 4.109 4.350 0.008 0.000 0.195 66 E C 1.675 178.368 176.600 0.154 0.000 0.991 66 E CA 1.054 57.612 56.400 0.265 0.000 0.810 66 E CB -0.226 29.639 29.700 0.274 0.000 0.742 66 E HN 0.706 nan 8.360 nan 0.000 0.466 67 Q N -0.205 119.697 119.800 0.171 0.000 2.282 67 Q HA 0.213 4.558 4.340 0.008 0.000 0.205 67 Q C -0.379 175.793 176.000 0.288 0.000 0.915 67 Q CA -0.263 55.647 55.803 0.177 0.000 0.949 67 Q CB 0.872 29.697 28.738 0.145 0.000 1.035 67 Q HN 0.080 nan 8.270 nan 0.000 0.484 68 A N -0.255 122.766 122.820 0.335 0.000 2.423 68 A HA 0.330 4.655 4.320 0.008 0.000 0.304 68 A C -0.300 177.527 177.584 0.406 0.000 1.104 68 A CA -0.734 51.540 52.037 0.394 0.000 0.757 68 A CB 1.141 20.317 19.000 0.293 0.000 1.313 68 A HN 0.042 nan 8.150 nan 0.000 0.423 69 D N 0.194 120.779 120.400 0.308 0.000 2.317 69 D HA 0.328 4.973 4.640 0.008 0.000 0.211 69 D C 0.649 177.006 176.300 0.096 0.000 0.966 69 D CA 1.840 56.009 54.000 0.282 0.000 0.876 69 D CB 0.400 41.347 40.800 0.246 0.000 0.927 69 D HN 0.822 nan 8.370 nan 0.000 0.519 70 A N -0.189 122.553 122.820 -0.131 0.000 2.567 70 A HA 0.564 4.889 4.320 0.008 0.000 0.291 70 A C -1.699 175.673 177.584 -0.352 0.000 1.048 70 A CA -0.697 51.055 52.037 -0.476 0.000 0.661 70 A CB 0.687 19.591 19.000 -0.161 0.000 1.288 70 A HN -0.004 nan 8.150 nan 0.000 0.424 71 I N 1.010 121.365 120.570 -0.359 0.000 2.382 71 I HA 0.387 4.562 4.170 0.008 0.000 0.286 71 I C -0.955 175.184 176.117 0.036 0.000 1.002 71 I CA -0.653 60.569 61.300 -0.130 0.000 1.135 71 I CB 1.649 39.572 38.000 -0.129 0.000 1.288 71 I HN 0.500 nan 8.210 nan 0.000 0.448 72 L N 7.986 129.231 121.223 0.036 0.000 2.262 72 L HA 0.475 4.820 4.340 0.008 0.000 0.288 72 L C -1.240 175.677 176.870 0.079 0.000 1.035 72 L CA -0.001 54.877 54.840 0.063 0.000 0.820 72 L CB 0.512 42.553 42.059 -0.030 0.000 1.204 72 L HN 0.379 nan 8.230 nan 0.000 0.424 73 F N 3.841 123.779 119.950 -0.021 0.000 2.495 73 F HA 0.697 5.229 4.527 0.008 0.000 0.327 73 F C 0.848 176.638 175.800 -0.018 0.000 1.103 73 F CA -0.099 57.888 58.000 -0.022 0.000 0.949 73 F CB 1.859 40.848 39.000 -0.019 0.000 1.142 73 F HN 0.554 nan 8.300 nan 0.000 0.457 74 G N 2.048 110.669 108.800 -0.298 0.000 2.908 74 G HA2 0.429 4.394 3.960 0.008 0.000 0.188 74 G HA3 0.429 4.394 3.960 0.008 0.000 0.188 74 G C -0.659 174.247 174.900 0.011 0.000 1.903 74 G CA 0.412 45.434 45.100 -0.130 0.000 0.883 74 G HN 0.891 nan 8.290 nan 0.000 0.515 75 S N -1.976 113.667 115.700 -0.095 0.000 2.596 75 S HA 0.631 5.106 4.470 0.008 0.000 0.270 75 S C -1.075 173.514 174.600 -0.019 0.000 1.155 75 S CA -0.169 58.076 58.200 0.076 0.000 0.827 75 S CB 1.638 64.893 63.200 0.093 0.000 1.130 75 S HN 1.576 nan 8.310 nan 0.000 0.467 76 V N -2.078 117.884 119.914 0.079 0.000 2.841 76 V HA 1.036 5.161 4.120 0.008 0.000 0.310 76 V C 0.235 176.358 176.094 0.049 0.000 1.090 76 V CA 0.252 62.558 62.300 0.011 0.000 0.930 76 V CB 0.643 32.500 31.823 0.056 0.000 1.014 76 V HN 2.596 nan 8.190 nan 0.000 0.425 77 G N 0.676 109.490 108.800 0.022 0.000 2.440 77 G HA2 0.623 4.588 3.960 0.008 0.000 0.684 77 G HA3 0.623 4.588 3.960 0.008 0.000 0.684 77 G C -0.091 175.016 174.900 0.345 0.000 1.309 77 G CA -0.118 45.080 45.100 0.163 0.000 0.931 77 G HN 2.964 nan 8.290 nan 0.000 0.612 78 G N -1.186 107.859 108.800 0.408 0.000 2.350 78 G HA2 0.632 4.597 3.960 0.008 0.000 0.305 78 G HA3 0.632 4.597 3.960 0.008 0.000 0.305 78 G C -2.035 172.964 174.900 0.166 0.000 1.479 78 G CA 0.506 45.784 45.100 0.297 0.000 0.949 78 G HN 0.733 nan 8.290 nan 0.000 0.651 79 P HA -0.083 nan 4.420 nan 0.000 0.218 79 P C 1.661 178.832 177.300 -0.215 0.000 1.146 79 P CA 1.360 64.416 63.100 -0.072 0.000 0.813 79 P CB 0.214 31.869 31.700 -0.076 0.000 0.778 80 K N -1.422 118.671 120.400 -0.512 0.000 2.280 80 K HA -0.126 4.200 4.320 0.008 0.000 0.202 80 K C 0.705 176.795 176.600 -0.851 0.000 1.047 80 K CA 1.050 56.813 56.287 -0.873 0.000 0.942 80 K CB -0.112 31.480 32.500 -1.512 0.000 0.739 80 K HN 0.235 nan 8.250 nan 0.000 0.457 81 W N 0.206 121.512 121.300 0.011 0.000 2.684 81 W HA 0.200 4.866 4.660 0.009 0.000 0.381 81 W C 0.371 176.899 176.519 0.016 0.000 0.975 81 W CA -0.377 56.977 57.345 0.015 0.000 1.789 81 W CB 0.255 29.728 29.460 0.021 0.000 1.161 81 W HN 0.129 nan 8.180 nan 0.000 0.564 82 E N 1.069 121.339 120.200 0.116 0.000 2.358 82 E HA -0.138 4.217 4.350 0.008 0.000 0.195 82 E C 1.570 178.202 176.600 0.053 0.000 1.010 82 E CA 0.898 57.349 56.400 0.085 0.000 0.856 82 E CB -0.082 29.647 29.700 0.048 0.000 0.795 82 E HN 0.467 nan 8.360 nan 0.000 0.504 83 N N 0.054 118.773 118.700 0.032 0.000 2.521 83 N HA -0.011 4.734 4.740 0.008 0.000 0.188 83 N C 0.314 175.852 175.510 0.046 0.000 1.146 83 N CA -0.112 52.953 53.050 0.024 0.000 0.893 83 N CB 0.155 38.640 38.487 -0.003 0.000 0.975 83 N HN -0.016 nan 8.380 nan 0.000 0.451 84 L N 0.511 121.782 121.223 0.080 0.000 2.421 84 L HA 0.385 4.730 4.340 0.008 0.000 0.263 84 L C -1.972 174.937 176.870 0.064 0.000 1.122 84 L CA -2.393 52.499 54.840 0.086 0.000 0.804 84 L CB 0.530 42.667 42.059 0.130 0.000 1.150 84 L HN -0.093 nan 8.230 nan 0.000 0.457 85 P HA -0.017 nan 4.420 nan 0.000 0.264 85 P C -2.113 175.213 177.300 0.043 0.000 1.183 85 P CA -0.723 62.400 63.100 0.040 0.000 0.763 85 P CB 0.075 31.795 31.700 0.034 0.000 0.807 86 P HA -0.261 nan 4.420 nan 0.000 0.217 86 P C 1.392 178.711 177.300 0.030 0.000 1.158 86 P CA 1.659 64.777 63.100 0.030 0.000 0.887 86 P CB -0.246 31.463 31.700 0.014 0.000 0.792 87 E N -0.939 119.275 120.200 0.024 0.000 2.409 87 E HA -0.058 4.297 4.350 0.008 0.000 0.198 87 E C 1.030 177.650 176.600 0.033 0.000 1.024 87 E CA 1.131 57.545 56.400 0.023 0.000 0.861 87 E CB -0.796 28.913 29.700 0.015 0.000 0.788 87 E HN 0.167 nan 8.360 nan 0.000 0.521 88 S N 0.365 116.091 115.700 0.044 0.000 2.540 88 S HA 0.090 4.565 4.470 0.008 0.000 0.218 88 S C 0.470 175.111 174.600 0.067 0.000 0.977 88 S CA -0.320 57.915 58.200 0.057 0.000 0.918 88 S CB 0.350 63.588 63.200 0.064 0.000 0.806 88 S HN 0.267 nan 8.310 nan 0.000 0.496 89 Q N 1.271 121.111 119.800 0.066 0.000 2.312 89 Q HA 0.183 4.528 4.340 0.008 0.000 0.236 89 Q C -1.821 174.200 176.000 0.036 0.000 0.965 89 Q CA -2.016 53.835 55.803 0.079 0.000 0.894 89 Q CB 0.209 29.005 28.738 0.096 0.000 1.225 89 Q HN 0.001 nan 8.270 nan 0.000 0.478 90 P HA -0.259 nan 4.420 nan 0.000 0.214 90 P C 0.953 178.257 177.300 0.008 0.000 1.163 90 P CA 1.540 64.595 63.100 -0.076 0.000 0.889 90 P CB 0.142 31.727 31.700 -0.192 0.000 0.790 91 E N 0.040 120.264 120.200 0.040 0.000 2.076 91 E HA -0.169 4.186 4.350 0.008 0.000 0.190 91 E C 2.232 178.858 176.600 0.044 0.000 0.979 91 E CA 0.888 57.326 56.400 0.063 0.000 0.807 91 E CB -0.920 28.819 29.700 0.065 0.000 0.761 91 E HN 0.151 nan 8.360 nan 0.000 0.454 92 R N 1.036 121.557 120.500 0.035 0.000 2.091 92 R HA -0.082 4.263 4.340 0.008 0.000 0.238 92 R C 2.433 178.753 176.300 0.034 0.000 1.136 92 R CA 1.816 57.933 56.100 0.028 0.000 0.959 92 R CB -0.593 29.721 30.300 0.023 0.000 0.856 92 R HN 0.316 nan 8.270 nan 0.000 0.437 93 G N -1.619 107.203 108.800 0.037 0.000 2.650 93 G HA2 -0.001 3.964 3.960 0.008 0.000 0.214 93 G HA3 -0.001 3.964 3.960 0.008 0.000 0.214 93 G C 0.913 175.843 174.900 0.049 0.000 1.136 93 G CA 0.585 45.710 45.100 0.041 0.000 0.789 93 G HN 0.478 nan 8.290 nan 0.000 0.536 94 A N -0.461 122.395 122.820 0.059 0.000 1.971 94 A HA 0.468 4.793 4.320 0.008 0.000 0.200 94 A C 1.897 179.520 177.584 0.064 0.000 1.658 94 A CA 0.324 52.413 52.037 0.088 0.000 0.962 94 A CB -0.276 18.809 19.000 0.142 0.000 1.053 94 A HN 0.177 nan 8.150 nan 0.000 0.533 95 L N 0.135 121.371 121.223 0.022 0.000 2.056 95 L HA -0.025 4.320 4.340 0.008 0.000 0.207 95 L C 2.180 179.028 176.870 -0.035 0.000 1.078 95 L CA 1.661 56.447 54.840 -0.091 0.000 0.749 95 L CB -0.677 41.300 42.059 -0.137 0.000 0.901 95 L HN 0.351 nan 8.230 nan 0.000 0.433 96 L N -0.534 120.696 121.223 0.012 0.000 2.027 96 L HA -0.098 4.247 4.340 0.008 0.000 0.206 96 L C -0.360 176.525 176.870 0.025 0.000 1.074 96 L CA 1.733 56.599 54.840 0.043 0.000 0.745 96 L CB -2.182 39.926 42.059 0.082 0.000 0.898 96 L HN 0.182 nan 8.230 nan 0.000 0.433 97 P HA -0.139 nan 4.420 nan 0.000 0.218 97 P C 2.043 179.363 177.300 0.034 0.000 1.149 97 P CA 1.239 64.345 63.100 0.010 0.000 0.817 97 P CB 0.074 31.775 31.700 0.001 0.000 0.785 98 L N -0.998 120.270 121.223 0.076 0.000 2.027 98 L HA -0.156 4.189 4.340 0.008 0.000 0.206 98 L C 2.653 179.667 176.870 0.240 0.000 1.074 98 L CA 1.602 56.565 54.840 0.205 0.000 0.745 98 L CB -0.574 41.608 42.059 0.205 0.000 0.898 98 L HN -0.127 nan 8.230 nan 0.000 0.433 99 R N -0.176 120.390 120.500 0.109 0.000 2.096 99 R HA -0.217 4.128 4.340 0.008 0.000 0.240 99 R C 2.386 178.716 176.300 0.050 0.000 1.139 99 R CA 1.492 57.640 56.100 0.079 0.000 0.952 99 R CB -0.334 29.979 30.300 0.022 0.000 0.854 99 R HN 0.249 nan 8.270 nan 0.000 0.436 100 K N -0.016 120.375 120.400 -0.015 0.000 2.025 100 K HA -0.206 4.119 4.320 0.008 0.000 0.207 100 K C 2.077 178.632 176.600 -0.074 0.000 1.049 100 K CA 1.732 57.969 56.287 -0.083 0.000 0.933 100 K CB -0.199 32.228 32.500 -0.121 0.000 0.714 100 K HN 0.203 nan 8.250 nan 0.000 0.438 101 H N -0.531 118.426 119.070 -0.189 0.000 2.319 101 H HA -0.120 4.442 4.556 0.009 0.000 0.299 101 H C 1.137 176.186 175.328 -0.465 0.000 1.092 101 H CA 2.237 58.053 56.048 -0.387 0.000 1.302 101 H CB -0.191 29.214 29.762 -0.595 0.000 1.373 101 H HN 0.160 nan 8.280 nan 0.000 0.497 102 F N 0.440 120.371 119.950 -0.032 0.000 2.660 102 F HA 0.204 4.736 4.527 0.008 0.000 0.302 102 F C 0.466 176.253 175.800 -0.021 0.000 1.103 102 F CA -0.197 57.756 58.000 -0.078 0.000 1.340 102 F CB 0.260 39.324 39.000 0.106 0.000 1.048 102 F HN -0.049 nan 8.300 nan 0.000 0.551 103 K N 1.242 121.689 120.400 0.079 0.000 3.156 103 K HA -0.213 4.112 4.320 0.008 0.000 0.266 103 K C -0.494 176.224 176.600 0.198 0.000 0.966 103 K CA 0.196 56.550 56.287 0.111 0.000 0.719 103 K CB -1.994 30.562 32.500 0.093 0.000 1.333 103 K HN 0.386 nan 8.250 nan 0.000 0.468 104 L N 2.089 123.400 121.223 0.147 0.000 2.395 104 L HA 0.098 4.443 4.340 0.008 0.000 0.268 104 L C 1.559 178.428 176.870 -0.002 0.000 1.223 104 L CA -0.407 54.466 54.840 0.055 0.000 1.093 104 L CB -0.596 41.478 42.059 0.025 0.000 1.349 104 L HN 0.305 nan 8.230 nan 0.000 0.427 105 F N -0.099 119.881 119.950 0.049 0.000 2.456 105 F HA 0.073 4.604 4.527 0.006 0.000 0.298 105 F C 1.175 177.003 175.800 0.047 0.000 1.104 105 F CA -0.482 57.553 58.000 0.060 0.000 1.435 105 F CB -0.212 38.833 39.000 0.074 0.000 1.078 105 F HN 0.300 nan 8.300 nan 0.000 0.546 106 S N 0.544 115.683 115.700 -0.935 0.000 2.472 106 S HA 0.497 4.972 4.470 0.008 0.000 0.303 106 S C -1.011 173.379 174.600 -0.350 0.000 1.099 106 S CA -0.790 57.030 58.200 -0.633 0.000 1.077 106 S CB 1.597 64.275 63.200 -0.870 0.000 1.031 106 S HN 0.366 nan 8.310 nan 0.000 0.487 107 N N 2.251 120.835 118.700 -0.193 0.000 2.399 107 N HA 0.467 5.212 4.740 0.008 0.000 0.280 107 N C -1.451 173.988 175.510 -0.119 0.000 1.008 107 N CA -0.585 52.380 53.050 -0.142 0.000 0.894 107 N CB 0.906 39.355 38.487 -0.065 0.000 1.273 107 N HN 0.724 nan 8.380 nan 0.000 0.486 108 L N 3.761 124.907 121.223 -0.128 0.000 2.305 108 L HA 0.568 4.914 4.340 0.008 0.000 0.284 108 L C 0.029 176.889 176.870 -0.017 0.000 1.013 108 L CA -0.759 54.031 54.840 -0.083 0.000 0.819 108 L CB 1.412 43.395 42.059 -0.127 0.000 1.227 108 L HN 0.405 nan 8.230 nan 0.000 0.417 109 R N 3.875 124.376 120.500 0.002 0.000 2.407 109 R HA 0.365 4.710 4.340 0.008 0.000 0.298 109 R C -2.673 173.657 176.300 0.050 0.000 1.166 109 R CA -1.793 54.326 56.100 0.032 0.000 1.006 109 R CB 2.050 32.364 30.300 0.023 0.000 1.145 109 R HN 0.265 nan 8.270 nan 0.000 0.538 110 P HA 0.177 nan 4.420 nan 0.000 0.276 110 P C -1.021 176.337 177.300 0.098 0.000 1.235 110 P CA -0.273 62.876 63.100 0.081 0.000 0.772 110 P CB 1.305 33.059 31.700 0.089 0.000 0.871 111 A N 3.926 126.815 122.820 0.115 0.000 2.375 111 A HA 0.595 4.920 4.320 0.008 0.000 0.291 111 A C -0.324 177.375 177.584 0.192 0.000 1.160 111 A CA -0.582 51.561 52.037 0.176 0.000 0.747 111 A CB 0.809 19.939 19.000 0.216 0.000 1.170 111 A HN 0.553 nan 8.150 nan 0.000 0.458 112 K N 1.790 122.198 120.400 0.012 0.000 2.375 112 K HA 0.731 5.056 4.320 0.008 0.000 0.249 112 K C -1.416 174.891 176.600 -0.489 0.000 0.942 112 K CA -0.933 55.185 56.287 -0.282 0.000 0.806 112 K CB 1.917 34.187 32.500 -0.384 0.000 1.227 112 K HN 0.378 nan 8.250 nan 0.000 0.430 113 L N 3.430 124.097 121.223 -0.927 0.000 2.325 113 L HA 0.267 4.612 4.340 0.008 0.000 0.284 113 L C -1.249 175.424 176.870 -0.328 0.000 1.089 113 L CA -0.135 54.342 54.840 -0.606 0.000 0.836 113 L CB -0.597 40.964 42.059 -0.829 0.000 1.184 113 L HN 0.503 nan 8.230 nan 0.000 0.444 114 Y N 3.300 123.517 120.300 -0.138 0.000 2.511 114 Y HA 0.098 4.653 4.550 0.008 0.000 0.332 114 Y C 0.961 176.834 175.900 -0.046 0.000 1.177 114 Y CA 0.159 58.218 58.100 -0.069 0.000 1.422 114 Y CB 0.267 38.713 38.460 -0.023 0.000 1.271 114 Y HN 0.521 nan 8.280 nan 0.000 0.550 115 Q N 1.610 121.466 119.800 0.093 0.000 2.269 115 Q HA 0.133 4.478 4.340 0.008 0.000 0.300 115 Q C 0.975 177.034 176.000 0.099 0.000 1.070 115 Q CA 1.329 57.170 55.803 0.063 0.000 0.957 115 Q CB 0.193 28.959 28.738 0.046 0.000 1.131 115 Q HN 1.105 nan 8.270 nan 0.000 0.377 116 G N 2.485 111.329 108.800 0.074 0.000 2.232 116 G HA2 -0.237 3.728 3.960 0.008 0.000 0.226 116 G HA3 -0.237 3.728 3.960 0.008 0.000 0.226 116 G C 0.396 175.361 174.900 0.108 0.000 0.996 116 G CA -0.013 45.134 45.100 0.078 0.000 0.626 116 G HN 0.576 nan 8.290 nan 0.000 0.509 117 L N 0.366 121.674 121.223 0.142 0.000 3.014 117 L HA 0.376 4.721 4.340 0.008 0.000 0.263 117 L C 1.792 178.768 176.870 0.177 0.000 1.207 117 L CA -0.007 54.974 54.840 0.235 0.000 1.017 117 L CB 0.570 42.788 42.059 0.265 0.000 1.360 117 L HN 0.077 nan 8.230 nan 0.000 0.560 118 E N 1.510 121.749 120.200 0.065 0.000 2.204 118 E HA -0.159 4.196 4.350 0.008 0.000 0.195 118 E C 2.324 178.906 176.600 -0.030 0.000 0.990 118 E CA 1.281 57.697 56.400 0.027 0.000 0.821 118 E CB -0.050 29.653 29.700 0.005 0.000 0.750 118 E HN 0.478 nan 8.360 nan 0.000 0.477 119 A N -0.098 122.625 122.820 -0.161 0.000 2.019 119 A HA -0.140 4.186 4.320 0.008 0.000 0.219 119 A C 1.638 178.964 177.584 -0.430 0.000 1.164 119 A CA 0.994 52.828 52.037 -0.338 0.000 0.644 119 A CB -0.623 18.071 19.000 -0.510 0.000 0.805 119 A HN 0.271 nan 8.150 nan 0.000 0.449 120 F N -0.977 118.998 119.950 0.042 0.000 2.664 120 F HA 0.078 4.610 4.527 0.008 0.000 0.296 120 F C 1.537 177.377 175.800 0.067 0.000 1.125 120 F CA -0.093 57.935 58.000 0.048 0.000 1.444 120 F CB -0.356 38.671 39.000 0.045 0.000 1.114 120 F HN 0.206 nan 8.300 nan 0.000 0.576 121 C N 4.981 124.390 119.300 0.181 0.000 2.633 121 C HA 0.059 4.524 4.460 0.008 0.000 0.415 121 C C -0.382 174.686 174.990 0.130 0.000 1.393 121 C CA -1.376 57.752 59.018 0.184 0.000 1.700 121 C CB 0.226 28.079 27.740 0.188 0.000 2.541 121 C HN 0.211 nan 8.230 nan 0.000 0.603 122 P HA 0.057 nan 4.420 nan 0.000 0.245 122 P C 0.053 177.393 177.300 0.067 0.000 1.212 122 P CA 0.747 63.899 63.100 0.087 0.000 0.774 122 P CB -0.019 31.731 31.700 0.083 0.000 0.999 123 L N -0.242 121.030 121.223 0.081 0.000 2.416 123 L HA 0.377 4.722 4.340 0.008 0.000 0.262 123 L C 1.299 178.200 176.870 0.052 0.000 1.093 123 L CA -1.229 53.649 54.840 0.062 0.000 0.801 123 L CB 0.559 42.663 42.059 0.075 0.000 1.191 123 L HN -0.179 nan 8.230 nan 0.000 0.459 124 R N 0.326 120.849 120.500 0.038 0.000 2.640 124 R HA 0.001 4.346 4.340 0.008 0.000 0.270 124 R C 1.051 177.369 176.300 0.031 0.000 1.024 124 R CA 0.603 56.719 56.100 0.027 0.000 1.085 124 R CB 0.807 31.119 30.300 0.021 0.000 0.963 124 R HN 0.842 nan 8.270 nan 0.000 0.426 125 A N 3.606 126.437 122.820 0.019 0.000 1.917 125 A HA -0.262 4.063 4.320 0.008 0.000 0.219 125 A C 1.567 179.164 177.584 0.021 0.000 1.182 125 A CA 2.072 54.118 52.037 0.015 0.000 0.633 125 A CB -0.520 18.480 19.000 0.000 0.000 0.819 125 A HN 0.972 nan 8.150 nan 0.000 0.448 126 D N 0.046 120.458 120.400 0.019 0.000 2.224 126 D HA -0.111 4.534 4.640 0.008 0.000 0.205 126 D C 1.775 178.093 176.300 0.031 0.000 0.965 126 D CA 1.159 55.171 54.000 0.020 0.000 0.852 126 D CB -0.557 40.252 40.800 0.013 0.000 0.947 126 D HN 0.555 nan 8.370 nan 0.000 0.494 127 I N 1.290 121.885 120.570 0.041 0.000 2.193 127 I HA -0.177 3.998 4.170 0.008 0.000 0.240 127 I C 2.822 178.998 176.117 0.098 0.000 1.084 127 I CA 1.102 62.439 61.300 0.061 0.000 1.365 127 I CB -0.404 37.630 38.000 0.057 0.000 1.064 127 I HN 0.002 nan 8.210 nan 0.000 0.410 128 A N 0.970 123.850 122.820 0.100 0.000 1.940 128 A HA -0.222 4.103 4.320 0.008 0.000 0.219 128 A C 2.527 180.154 177.584 0.071 0.000 1.176 128 A CA 2.034 54.143 52.037 0.119 0.000 0.631 128 A CB -0.877 18.175 19.000 0.088 0.000 0.814 128 A HN 0.458 nan 8.150 nan 0.000 0.446 129 A N -0.120 122.727 122.820 0.045 0.000 1.972 129 A HA -0.198 4.127 4.320 0.008 0.000 0.219 129 A C 1.960 179.559 177.584 0.026 0.000 1.169 129 A CA 1.625 53.676 52.037 0.025 0.000 0.635 129 A CB -0.617 18.393 19.000 0.016 0.000 0.810 129 A HN 0.575 nan 8.150 nan 0.000 0.446 130 N N -0.248 118.478 118.700 0.044 0.000 2.309 130 N HA 0.034 4.779 4.740 0.008 0.000 0.182 130 N C 1.091 176.632 175.510 0.053 0.000 1.018 130 N CA 1.249 54.326 53.050 0.045 0.000 0.876 130 N CB -0.291 38.229 38.487 0.056 0.000 0.972 130 N HN 0.692 nan 8.380 nan 0.000 0.434 131 G N 0.293 109.136 108.800 0.073 0.000 2.795 131 G HA2 -0.120 3.845 3.960 0.008 0.000 0.664 131 G HA3 -0.120 3.845 3.960 0.008 0.000 0.664 131 G C -0.717 174.288 174.900 0.176 0.000 1.381 131 G CA -0.111 44.999 45.100 0.017 0.000 0.853 131 G HN 0.379 nan 8.290 nan 0.000 0.545 132 F N -2.397 117.555 119.950 0.004 0.000 2.770 132 F HA 0.778 5.309 4.527 0.008 0.000 0.313 132 F C -1.281 174.515 175.800 -0.007 0.000 1.154 132 F CA -0.729 57.280 58.000 0.015 0.000 0.923 132 F CB 1.920 40.949 39.000 0.048 0.000 1.301 132 F HN 0.752 nan 8.300 nan 0.000 0.449 133 D N 1.946 122.511 120.400 0.275 0.000 2.333 133 D HA 0.466 5.111 4.640 0.008 0.000 0.225 133 D C -1.726 174.676 176.300 0.170 0.000 1.345 133 D CA 0.116 54.187 54.000 0.119 0.000 0.971 133 D CB 1.338 42.135 40.800 -0.006 0.000 1.451 133 D HN 0.721 nan 8.370 nan 0.000 0.561 134 I N 2.419 123.108 120.570 0.198 0.000 2.608 134 I HA 0.440 4.615 4.170 0.008 0.000 0.295 134 I C -0.790 175.379 176.117 0.087 0.000 1.049 134 I CA -1.246 60.141 61.300 0.145 0.000 1.063 134 I CB 2.473 40.554 38.000 0.135 0.000 1.248 134 I HN 0.241 nan 8.210 nan 0.000 0.424 135 L N 6.414 127.667 121.223 0.050 0.000 2.305 135 L HA 0.517 4.862 4.340 0.008 0.000 0.284 135 L C -0.754 176.112 176.870 -0.008 0.000 1.013 135 L CA -0.122 54.734 54.840 0.028 0.000 0.819 135 L CB 1.299 43.374 42.059 0.026 0.000 1.227 135 L HN 0.770 nan 8.230 nan 0.000 0.417 136 C N 5.916 125.207 119.300 -0.014 0.000 2.285 136 C HA 0.707 5.172 4.460 0.008 0.000 0.335 136 C C -0.122 174.848 174.990 -0.034 0.000 1.267 136 C CA -0.497 58.498 59.018 -0.039 0.000 1.762 136 C CB 0.056 27.771 27.740 -0.041 0.000 2.365 136 C HN 0.638 nan 8.230 nan 0.000 0.527 137 V N 7.976 127.867 119.914 -0.038 0.000 2.347 137 V HA 0.514 4.639 4.120 0.008 0.000 0.280 137 V C 0.183 176.281 176.094 0.006 0.000 1.021 137 V CA -0.342 61.937 62.300 -0.036 0.000 0.847 137 V CB 1.131 32.922 31.823 -0.054 0.000 0.990 137 V HN 0.842 nan 8.190 nan 0.000 0.444 138 R N 3.869 124.372 120.500 0.006 0.000 2.393 138 R HA 0.351 4.696 4.340 0.008 0.000 0.315 138 R C -0.224 176.121 176.300 0.075 0.000 0.952 138 R CA -0.596 55.529 56.100 0.040 0.000 0.842 138 R CB 1.330 31.646 30.300 0.026 0.000 1.163 138 R HN 0.714 nan 8.270 nan 0.000 0.450 139 E N 4.309 124.598 120.200 0.150 0.000 2.415 139 E HA -0.059 4.296 4.350 0.008 0.000 0.263 139 E C -0.317 176.409 176.600 0.209 0.000 0.995 139 E CA 0.180 56.717 56.400 0.228 0.000 0.915 139 E CB 1.151 31.035 29.700 0.306 0.000 0.951 139 E HN 0.617 nan 8.360 nan 0.000 0.449 140 L N 4.134 125.487 121.223 0.217 0.000 2.672 140 L HA 0.075 4.420 4.340 0.008 0.000 0.236 140 L C 1.525 178.584 176.870 0.315 0.000 1.092 140 L CA 1.016 55.983 54.840 0.212 0.000 0.887 140 L CB 0.329 42.445 42.059 0.094 0.000 1.168 140 L HN 0.621 nan 8.230 nan 0.000 0.502 141 T N -3.321 111.412 114.554 0.298 0.000 3.132 141 T HA 0.630 4.985 4.350 0.008 0.000 0.274 141 T C 0.604 175.463 174.700 0.266 0.000 1.011 141 T CA 0.124 62.329 62.100 0.175 0.000 0.899 141 T CB 0.299 69.203 68.868 0.060 0.000 1.089 141 T HN 0.209 nan 8.240 nan 0.000 0.543 142 G N -0.747 108.316 108.800 0.437 0.000 3.086 142 G HA2 0.723 4.688 3.960 0.008 0.000 0.282 142 G HA3 0.723 4.688 3.960 0.008 0.000 0.282 142 G C 0.164 175.081 174.900 0.028 0.000 1.343 142 G CA -0.274 44.997 45.100 0.284 0.000 0.895 142 G HN 0.951 nan 8.290 nan 0.000 0.557 143 G N -1.102 107.354 108.800 -0.572 0.000 2.632 143 G HA2 -0.132 3.833 3.960 0.008 0.000 0.224 143 G HA3 -0.132 3.833 3.960 0.008 0.000 0.224 143 G C 1.080 175.746 174.900 -0.389 0.000 1.341 143 G CA 0.341 45.000 45.100 -0.735 0.000 0.880 143 G HN 1.489 nan 8.290 nan 0.000 0.566 144 I N 0.032 120.355 120.570 -0.410 0.000 2.614 144 I HA -0.034 4.141 4.170 0.008 0.000 0.258 144 I C 2.363 178.379 176.117 -0.168 0.000 1.189 144 I CA 1.578 62.722 61.300 -0.260 0.000 1.462 144 I CB -0.182 37.670 38.000 -0.247 0.000 1.092 144 I HN 0.608 nan 8.210 nan 0.000 0.442 145 Y N -0.549 119.500 120.300 -0.418 0.000 2.352 145 Y HA -0.199 4.356 4.550 0.008 0.000 0.292 145 Y C 1.404 176.828 175.900 -0.794 0.000 1.136 145 Y CA 0.483 58.163 58.100 -0.700 0.000 1.227 145 Y CB 0.057 37.867 38.460 -1.083 0.000 0.991 145 Y HN 0.182 nan 8.280 nan 0.000 0.545 146 F N -1.493 118.512 119.950 0.091 0.000 2.746 146 F HA 0.314 4.846 4.527 0.008 0.000 0.320 146 F C 1.351 177.158 175.800 0.012 0.000 1.097 146 F CA -0.688 57.340 58.000 0.047 0.000 1.195 146 F CB -0.334 38.694 39.000 0.047 0.000 1.056 146 F HN -0.267 nan 8.300 nan 0.000 0.562 147 G N 1.059 109.913 108.800 0.090 0.000 2.544 147 G HA2 0.414 4.379 3.960 0.008 0.000 0.242 147 G HA3 0.414 4.379 3.960 0.008 0.000 0.242 147 G C -0.303 174.641 174.900 0.074 0.000 1.247 147 G CA -0.115 45.013 45.100 0.047 0.000 0.840 147 G HN -0.062 nan 8.290 nan 0.000 0.578 148 Q N 0.699 120.548 119.800 0.082 0.000 2.342 148 Q HA 0.423 4.768 4.340 0.008 0.000 0.267 148 Q C -2.219 173.832 176.000 0.084 0.000 1.038 148 Q CA -1.679 54.183 55.803 0.098 0.000 0.832 148 Q CB 2.256 31.051 28.738 0.096 0.000 1.323 148 Q HN 0.441 nan 8.270 nan 0.000 0.448 149 P HA 0.354 nan 4.420 nan 0.000 0.276 149 P C -0.948 176.543 177.300 0.319 0.000 1.244 149 P CA -0.422 62.799 63.100 0.201 0.000 0.801 149 P CB 1.274 33.071 31.700 0.162 0.000 1.006 150 K N 0.440 121.022 120.400 0.303 0.000 2.565 150 K HA 0.610 4.935 4.320 0.008 0.000 0.251 150 K C -0.876 175.611 176.600 -0.189 0.000 0.956 150 K CA -0.427 55.892 56.287 0.053 0.000 0.809 150 K CB 1.388 33.899 32.500 0.019 0.000 1.267 150 K HN 0.832 nan 8.250 nan 0.000 0.438 151 G N 2.144 110.421 108.800 -0.873 0.000 2.336 151 G HA2 0.350 4.315 3.960 0.008 0.000 0.286 151 G HA3 0.350 4.315 3.960 0.008 0.000 0.286 151 G C -2.087 172.191 174.900 -1.036 0.000 1.269 151 G CA -0.925 43.722 45.100 -0.755 0.000 0.873 151 G HN 0.605 nan 8.290 nan 0.000 0.494 152 R N 0.153 120.402 120.500 -0.418 0.000 2.515 152 R HA 0.611 4.956 4.340 0.008 0.000 0.278 152 R C -0.983 175.342 176.300 0.042 0.000 1.107 152 R CA -0.316 55.675 56.100 -0.181 0.000 0.945 152 R CB 1.497 31.713 30.300 -0.139 0.000 1.219 152 R HN 0.909 nan 8.270 nan 0.000 0.434 153 E N 2.942 123.233 120.200 0.151 0.000 2.430 153 E HA 0.707 5.062 4.350 0.008 0.000 0.279 153 E C -0.581 176.091 176.600 0.122 0.000 1.003 153 E CA -0.971 55.518 56.400 0.148 0.000 0.801 153 E CB 1.906 31.727 29.700 0.202 0.000 1.313 153 E HN 0.906 nan 8.360 nan 0.000 0.459 154 G N 0.530 109.384 108.800 0.091 0.000 2.610 154 G HA2 0.169 4.134 3.960 0.008 0.000 0.304 154 G HA3 0.169 4.134 3.960 0.008 0.000 0.304 154 G C -0.612 174.330 174.900 0.070 0.000 1.309 154 G CA -0.349 44.803 45.100 0.085 0.000 0.906 154 G HN 1.456 nan 8.290 nan 0.000 0.521 155 S N -1.264 114.483 115.700 0.077 0.000 2.570 155 S HA 0.976 5.451 4.470 0.008 0.000 0.270 155 S C 0.899 175.537 174.600 0.063 0.000 1.149 155 S CA 0.612 58.847 58.200 0.058 0.000 0.837 155 S CB 1.404 64.634 63.200 0.050 0.000 1.124 155 S HN 3.087 nan 8.310 nan 0.000 0.465 156 G N 1.702 110.521 108.800 0.031 0.000 2.552 156 G HA2 -0.253 3.712 3.960 0.008 0.000 0.265 156 G HA3 -0.253 3.712 3.960 0.008 0.000 0.265 156 G C 0.464 175.337 174.900 -0.046 0.000 1.234 156 G CA 0.551 45.654 45.100 0.005 0.000 0.944 156 G HN 0.759 nan 8.290 nan 0.000 0.568 157 Q N -0.828 118.888 119.800 -0.139 0.000 2.291 157 Q HA 0.005 4.350 4.340 0.008 0.000 0.205 157 Q C 2.128 177.873 176.000 -0.425 0.000 0.970 157 Q CA 1.806 57.422 55.803 -0.311 0.000 0.876 157 Q CB 0.003 28.466 28.738 -0.458 0.000 0.935 157 Q HN 0.738 nan 8.270 nan 0.000 0.455 158 Y N 0.528 120.837 120.300 0.015 0.000 2.468 158 Y HA 0.151 4.706 4.550 0.008 0.000 0.268 158 Y C 0.749 176.667 175.900 0.029 0.000 1.177 158 Y CA -0.510 57.602 58.100 0.020 0.000 1.265 158 Y CB 0.307 38.776 38.460 0.015 0.000 1.103 158 Y HN 0.048 nan 8.280 nan 0.000 0.522 159 E N 3.091 123.352 120.200 0.103 0.000 2.452 159 E HA 0.012 4.367 4.350 0.008 0.000 0.261 159 E C -0.328 176.324 176.600 0.088 0.000 0.987 159 E CA 0.043 56.495 56.400 0.086 0.000 0.926 159 E CB 0.436 30.162 29.700 0.043 0.000 0.934 159 E HN 0.345 nan 8.360 nan 0.000 0.452 160 K N 1.529 122.000 120.400 0.118 0.000 2.508 160 K HA 0.766 5.091 4.320 0.008 0.000 0.260 160 K C -1.707 174.979 176.600 0.143 0.000 0.949 160 K CA -1.079 55.296 56.287 0.147 0.000 0.834 160 K CB 2.004 34.625 32.500 0.201 0.000 1.365 160 K HN 0.353 nan 8.250 nan 0.000 0.437 161 A N 2.041 124.912 122.820 0.085 0.000 2.454 161 A HA 0.874 5.199 4.320 0.008 0.000 0.302 161 A C -1.464 176.101 177.584 -0.031 0.000 1.079 161 A CA -0.886 51.085 52.037 -0.110 0.000 0.731 161 A CB 0.734 19.643 19.000 -0.151 0.000 1.299 161 A HN 0.758 nan 8.150 nan 0.000 0.413 162 F N -0.510 119.441 119.950 0.001 0.000 2.641 162 F HA 0.778 5.310 4.527 0.008 0.000 0.308 162 F C -1.130 174.665 175.800 -0.008 0.000 1.105 162 F CA -0.959 57.039 58.000 -0.003 0.000 0.964 162 F CB 1.495 40.494 39.000 -0.001 0.000 1.294 162 F HN 0.441 nan 8.300 nan 0.000 0.442 163 D N 0.786 121.267 120.400 0.136 0.000 2.645 163 D HA 0.442 5.087 4.640 0.008 0.000 0.228 163 D C -1.331 175.021 176.300 0.087 0.000 1.148 163 D CA -0.563 53.480 54.000 0.073 0.000 0.860 163 D CB 2.789 43.589 40.800 -0.000 0.000 1.548 163 D HN 0.614 nan 8.370 nan 0.000 0.460 164 T N 0.785 115.369 114.554 0.049 0.000 2.791 164 T HA 0.214 4.569 4.350 0.008 0.000 0.288 164 T C -0.067 174.587 174.700 -0.077 0.000 0.999 164 T CA -0.586 61.518 62.100 0.006 0.000 0.952 164 T CB 1.515 70.398 68.868 0.025 0.000 0.938 164 T HN 0.244 nan 8.240 nan 0.000 0.444 165 E N 3.250 123.387 120.200 -0.105 0.000 1.865 165 E HA 0.356 4.712 4.350 0.008 0.000 0.269 165 E C -0.771 175.720 176.600 -0.181 0.000 1.177 165 E CA -0.314 55.975 56.400 -0.186 0.000 0.932 165 E CB 0.009 29.607 29.700 -0.171 0.000 1.066 165 E HN 0.389 nan 8.360 nan 0.000 0.405 166 V N 6.067 125.819 119.914 -0.270 0.000 2.604 166 V HA 0.569 4.694 4.120 0.008 0.000 0.305 166 V C -1.760 174.086 176.094 -0.413 0.000 1.043 166 V CA -0.620 61.536 62.300 -0.240 0.000 0.888 166 V CB 1.010 32.733 31.823 -0.166 0.000 0.995 166 V HN 0.596 nan 8.190 nan 0.000 0.429 167 Y N 4.369 124.608 120.300 -0.102 0.000 2.477 167 Y HA 0.660 5.216 4.550 0.009 0.000 0.347 167 Y C -0.024 175.757 175.900 -0.198 0.000 0.981 167 Y CA -0.695 57.369 58.100 -0.060 0.000 1.033 167 Y CB 2.054 40.563 38.460 0.081 0.000 1.245 167 Y HN 0.800 nan 8.280 nan 0.000 0.455 168 H N 0.595 119.691 119.070 0.044 0.000 2.525 168 H HA 0.400 4.961 4.556 0.008 0.000 0.340 168 H C 1.127 176.394 175.328 -0.102 0.000 1.168 168 H CA -0.703 55.319 56.048 -0.044 0.000 1.247 168 H CB 1.416 31.111 29.762 -0.112 0.000 1.568 168 H HN 0.640 nan 8.280 nan 0.000 0.536 169 R N 1.450 122.023 120.500 0.122 0.000 2.103 169 R HA -0.199 4.146 4.340 0.008 0.000 0.242 169 R C 1.503 177.819 176.300 0.026 0.000 1.142 169 R CA 2.183 58.318 56.100 0.058 0.000 0.960 169 R CB -0.379 29.979 30.300 0.096 0.000 0.858 169 R HN 0.710 nan 8.270 nan 0.000 0.439 170 F N 0.456 120.428 119.950 0.037 0.000 2.216 170 F HA 0.006 4.537 4.527 0.007 0.000 0.300 170 F C 1.503 177.260 175.800 -0.072 0.000 1.085 170 F CA 1.065 59.045 58.000 -0.034 0.000 1.326 170 F CB -0.433 38.538 39.000 -0.050 0.000 1.027 170 F HN 0.044 nan 8.300 nan 0.000 0.497 171 E N 1.278 121.001 120.200 -0.796 0.000 2.072 171 E HA -0.125 4.230 4.350 0.008 0.000 0.191 171 E C 2.327 178.746 176.600 -0.303 0.000 0.985 171 E CA 1.671 57.764 56.400 -0.511 0.000 0.801 171 E CB -0.278 29.228 29.700 -0.323 0.000 0.750 171 E HN 0.532 nan 8.360 nan 0.000 0.452 172 I N 1.186 121.559 120.570 -0.329 0.000 2.252 172 I HA -0.228 3.947 4.170 0.008 0.000 0.245 172 I C 2.247 178.117 176.117 -0.411 0.000 1.102 172 I CA 1.137 62.112 61.300 -0.542 0.000 1.385 172 I CB -0.233 37.450 38.000 -0.528 0.000 1.064 172 I HN 0.082 nan 8.210 nan 0.000 0.414 173 E N 1.026 121.088 120.200 -0.229 0.000 2.051 173 E HA -0.240 4.115 4.350 0.008 0.000 0.192 173 E C 2.287 178.830 176.600 -0.095 0.000 0.991 173 E CA 1.308 57.634 56.400 -0.124 0.000 0.799 173 E CB -0.131 29.541 29.700 -0.048 0.000 0.748 173 E HN 0.536 nan 8.360 nan 0.000 0.449 174 R N 0.624 121.032 120.500 -0.153 0.000 2.092 174 R HA -0.096 4.249 4.340 0.008 0.000 0.231 174 R C 2.225 178.535 176.300 0.017 0.000 1.119 174 R CA 1.236 57.221 56.100 -0.191 0.000 0.970 174 R CB -0.493 29.442 30.300 -0.608 0.000 0.864 174 R HN 0.112 nan 8.270 nan 0.000 0.440 175 I N 1.520 122.113 120.570 0.038 0.000 2.500 175 I HA -0.000 4.175 4.170 0.008 0.000 0.252 175 I C 2.306 178.433 176.117 0.015 0.000 1.142 175 I CA 0.974 62.393 61.300 0.198 0.000 1.451 175 I CB -0.055 38.049 38.000 0.172 0.000 1.093 175 I HN 0.298 nan 8.210 nan 0.000 0.430 176 A N 0.556 123.313 122.820 -0.105 0.000 1.902 176 A HA -0.215 4.110 4.320 0.008 0.000 0.217 176 A C 2.444 180.064 177.584 0.060 0.000 1.181 176 A CA 1.667 53.658 52.037 -0.076 0.000 0.623 176 A CB -0.620 18.353 19.000 -0.045 0.000 0.818 176 A HN 0.419 nan 8.150 nan 0.000 0.443 177 R N -0.525 120.039 120.500 0.107 0.000 2.081 177 R HA -0.090 4.255 4.340 0.008 0.000 0.235 177 R C 1.972 178.282 176.300 0.018 0.000 1.131 177 R CA 1.399 57.567 56.100 0.114 0.000 0.960 177 R CB -0.477 29.939 30.300 0.193 0.000 0.856 177 R HN 0.451 nan 8.270 nan 0.000 0.436 178 I N 1.016 121.619 120.570 0.056 0.000 2.151 178 I HA -0.298 3.877 4.170 0.008 0.000 0.243 178 I C 2.565 178.627 176.117 -0.093 0.000 1.080 178 I CA 1.684 62.986 61.300 0.003 0.000 1.339 178 I CB -1.426 36.585 38.000 0.018 0.000 1.039 178 I HN 0.180 nan 8.210 nan 0.000 0.409 179 A N 0.578 123.305 122.820 -0.155 0.000 1.877 179 A HA -0.212 4.113 4.320 0.008 0.000 0.216 179 A C 2.268 179.625 177.584 -0.378 0.000 1.186 179 A CA 1.478 53.352 52.037 -0.271 0.000 0.620 179 A CB -1.155 17.629 19.000 -0.360 0.000 0.822 179 A HN 0.319 nan 8.150 nan 0.000 0.443 180 F N 0.207 119.960 119.950 -0.329 0.000 2.126 180 F HA -0.183 4.349 4.527 0.008 0.000 0.299 180 F C 2.533 178.081 175.800 -0.421 0.000 1.096 180 F CA 1.824 59.504 58.000 -0.532 0.000 1.255 180 F CB -0.254 38.000 39.000 -1.243 0.000 0.997 180 F HN 0.306 nan 8.300 nan 0.000 0.479 181 E N -0.416 119.677 120.200 -0.178 0.000 2.150 181 E HA -0.150 4.205 4.350 0.008 0.000 0.193 181 E C 2.264 178.884 176.600 0.034 0.000 0.985 181 E CA 1.357 57.766 56.400 0.015 0.000 0.814 181 E CB -0.202 29.546 29.700 0.080 0.000 0.752 181 E HN 0.276 nan 8.360 nan 0.000 0.466 182 S N 0.726 116.416 115.700 -0.016 0.000 2.387 182 S HA -0.092 4.383 4.470 0.008 0.000 0.226 182 S C 2.110 176.716 174.600 0.011 0.000 1.026 182 S CA 0.854 59.060 58.200 0.010 0.000 0.972 182 S CB -0.045 63.139 63.200 -0.027 0.000 0.814 182 S HN 0.359 nan 8.310 nan 0.000 0.477 183 A N 1.756 124.560 122.820 -0.027 0.000 1.969 183 A HA -0.047 4.278 4.320 0.008 0.000 0.218 183 A C 2.039 179.649 177.584 0.043 0.000 1.169 183 A CA 1.278 53.311 52.037 -0.006 0.000 0.635 183 A CB -0.486 18.487 19.000 -0.045 0.000 0.810 183 A HN 0.418 nan 8.150 nan 0.000 0.445 184 R N -0.116 120.427 120.500 0.070 0.000 2.120 184 R HA -0.113 4.232 4.340 0.008 0.000 0.234 184 R C 1.152 177.498 176.300 0.076 0.000 1.123 184 R CA 1.476 57.635 56.100 0.099 0.000 0.975 184 R CB -0.041 30.345 30.300 0.144 0.000 0.866 184 R HN 0.267 nan 8.270 nan 0.000 0.446 185 K N -0.000 120.441 120.400 0.069 0.000 2.444 185 K HA 0.053 4.378 4.320 0.008 0.000 0.193 185 K C 0.971 177.598 176.600 0.045 0.000 1.024 185 K CA 0.409 56.732 56.287 0.059 0.000 1.077 185 K CB 0.476 33.017 32.500 0.070 0.000 0.833 185 K HN 0.257 nan 8.250 nan 0.000 0.517 186 R N 0.153 120.678 120.500 0.042 0.000 2.366 186 R HA 0.324 4.670 4.340 0.008 0.000 0.113 186 R C 0.841 177.159 176.300 0.030 0.000 1.519 186 R CA -0.471 55.649 56.100 0.032 0.000 1.310 186 R CB 0.166 30.485 30.300 0.031 0.000 1.109 186 R HN -0.162 nan 8.270 nan 0.000 0.432 187 R N 0.716 121.233 120.500 0.029 0.000 2.633 187 R HA 0.300 4.645 4.340 0.008 0.000 0.348 187 R C -0.578 175.740 176.300 0.031 0.000 1.100 187 R CA -0.075 56.042 56.100 0.027 0.000 1.068 187 R CB 0.407 30.720 30.300 0.022 0.000 1.351 187 R HN 0.304 nan 8.270 nan 0.000 0.575 188 R N 0.587 121.111 120.500 0.039 0.000 3.422 188 R HA -0.212 4.133 4.340 0.008 0.000 0.267 188 R C -0.611 175.718 176.300 0.049 0.000 1.074 188 R CA 0.793 56.925 56.100 0.055 0.000 0.718 188 R CB -1.286 29.051 30.300 0.061 0.000 1.157 188 R HN 0.042 nan 8.270 nan 0.000 0.440 189 K N 0.190 120.606 120.400 0.026 0.000 2.565 189 K HA 0.407 4.732 4.320 0.008 0.000 0.249 189 K C -1.185 175.397 176.600 -0.030 0.000 0.958 189 K CA -0.621 55.673 56.287 0.012 0.000 0.806 189 K CB 1.935 34.443 32.500 0.013 0.000 1.194 189 K HN -0.014 nan 8.250 nan 0.000 0.434 190 V N 3.910 123.777 119.914 -0.078 0.000 2.384 190 V HA 0.467 4.592 4.120 0.008 0.000 0.287 190 V C -0.629 175.398 176.094 -0.112 0.000 1.020 190 V CA -0.617 61.572 62.300 -0.186 0.000 0.850 190 V CB 1.861 33.382 31.823 -0.504 0.000 0.987 190 V HN 0.878 nan 8.190 nan 0.000 0.436 191 T N 3.454 117.982 114.554 -0.044 0.000 2.770 191 T HA 0.234 4.589 4.350 0.008 0.000 0.297 191 T C 0.122 174.817 174.700 -0.008 0.000 0.997 191 T CA -0.103 61.995 62.100 -0.003 0.000 0.949 191 T CB 1.128 70.091 68.868 0.158 0.000 0.941 191 T HN 0.612 nan 8.240 nan 0.000 0.457 192 S N 4.045 119.751 115.700 0.009 0.000 2.499 192 S HA 0.423 4.898 4.470 0.008 0.000 0.275 192 S C 0.028 174.743 174.600 0.192 0.000 1.257 192 S CA -0.808 57.503 58.200 0.184 0.000 1.050 192 S CB -0.107 63.313 63.200 0.367 0.000 0.937 192 S HN 0.457 nan 8.310 nan 0.000 0.490 193 I N 5.552 126.199 120.570 0.128 0.000 2.339 193 I HA 0.483 4.658 4.170 0.008 0.000 0.290 193 I C -0.060 176.059 176.117 0.003 0.000 0.994 193 I CA -0.505 60.804 61.300 0.016 0.000 1.191 193 I CB 0.959 38.920 38.000 -0.065 0.000 1.343 193 I HN 0.777 nan 8.210 nan 0.000 0.458 194 D N 5.073 125.489 120.400 0.028 0.000 2.825 194 D HA 0.383 5.028 4.640 0.008 0.000 0.327 194 D C -0.605 175.780 176.300 0.142 0.000 1.277 194 D CA -0.687 53.385 54.000 0.120 0.000 0.950 194 D CB 1.195 42.051 40.800 0.094 0.000 1.438 194 D HN 0.128 nan 8.370 nan 0.000 0.526 195 K N -0.769 119.767 120.400 0.228 0.000 3.206 195 K HA 0.670 4.995 4.320 0.008 0.000 0.180 195 K C 0.087 176.719 176.600 0.054 0.000 1.088 195 K CA -0.102 56.234 56.287 0.082 0.000 0.872 195 K CB 0.249 32.776 32.500 0.045 0.000 0.976 195 K HN 0.478 nan 8.250 nan 0.000 0.564 196 A N 0.846 123.793 122.820 0.213 0.000 2.168 196 A HA -0.108 4.217 4.320 0.008 0.000 0.215 196 A C 1.277 178.910 177.584 0.082 0.000 1.152 196 A CA 1.138 53.277 52.037 0.169 0.000 0.716 196 A CB -0.531 18.594 19.000 0.209 0.000 0.794 196 A HN 0.682 nan 8.150 nan 0.000 0.465 197 N N -0.403 118.248 118.700 -0.081 0.000 2.494 197 N HA -0.037 4.708 4.740 0.008 0.000 0.182 197 N C 0.857 176.297 175.510 -0.116 0.000 1.076 197 N CA 1.670 54.635 53.050 -0.142 0.000 0.908 197 N CB -0.127 38.138 38.487 -0.369 0.000 0.967 197 N HN 0.280 nan 8.380 nan 0.000 0.449 198 V N -0.567 119.284 119.914 -0.104 0.000 3.159 198 V HA 0.271 4.397 4.120 0.008 0.000 0.234 198 V C 0.662 176.745 176.094 -0.019 0.000 1.313 198 V CA -0.112 62.149 62.300 -0.064 0.000 1.271 198 V CB 0.440 32.215 31.823 -0.080 0.000 1.053 198 V HN 0.054 nan 8.190 nan 0.000 0.476 199 L N 1.145 122.370 121.223 0.003 0.000 2.312 199 L HA 0.377 4.722 4.340 0.008 0.000 0.281 199 L C 1.337 178.229 176.870 0.036 0.000 1.070 199 L CA -0.319 54.535 54.840 0.024 0.000 0.805 199 L CB 1.283 43.369 42.059 0.045 0.000 1.174 199 L HN 0.175 nan 8.230 nan 0.000 0.434 200 Q N 1.111 120.927 119.800 0.027 0.000 2.167 200 Q HA -0.111 4.234 4.340 0.008 0.000 0.202 200 Q C 2.145 178.179 176.000 0.055 0.000 0.970 200 Q CA 1.702 57.525 55.803 0.033 0.000 0.855 200 Q CB 0.055 28.802 28.738 0.016 0.000 0.911 200 Q HN 0.903 nan 8.270 nan 0.000 0.438 201 S N -0.496 115.240 115.700 0.059 0.000 2.406 201 S HA -0.020 4.455 4.470 0.008 0.000 0.228 201 S C 2.162 176.859 174.600 0.162 0.000 1.020 201 S CA 1.073 59.335 58.200 0.104 0.000 0.965 201 S CB -0.112 63.140 63.200 0.087 0.000 0.798 201 S HN 0.102 nan 8.310 nan 0.000 0.488 202 S N 1.976 117.749 115.700 0.121 0.000 2.387 202 S HA 0.162 4.637 4.470 0.008 0.000 0.226 202 S C 1.747 176.458 174.600 0.184 0.000 1.026 202 S CA 1.069 59.359 58.200 0.150 0.000 0.972 202 S CB -0.503 62.773 63.200 0.127 0.000 0.814 202 S HN 0.504 nan 8.310 nan 0.000 0.477 203 I N 1.110 121.755 120.570 0.125 0.000 2.163 203 I HA -0.216 3.959 4.170 0.008 0.000 0.243 203 I C 2.319 178.499 176.117 0.104 0.000 1.085 203 I CA 0.982 62.340 61.300 0.097 0.000 1.347 203 I CB -0.352 37.686 38.000 0.064 0.000 1.044 203 I HN 0.241 nan 8.210 nan 0.000 0.408 204 L N 0.667 121.958 121.223 0.114 0.000 2.017 204 L HA -0.247 4.099 4.340 0.008 0.000 0.208 204 L C 2.289 179.243 176.870 0.140 0.000 1.073 204 L CA 1.829 56.731 54.840 0.103 0.000 0.745 204 L CB -0.817 41.297 42.059 0.092 0.000 0.894 204 L HN 0.411 nan 8.230 nan 0.000 0.432 205 W N 0.920 122.220 121.300 -0.001 0.000 2.301 205 W HA -0.328 4.339 4.660 0.011 0.000 0.325 205 W C 2.735 179.257 176.519 0.007 0.000 1.250 205 W CA 2.527 59.860 57.345 -0.020 0.000 1.261 205 W CB -0.502 28.939 29.460 -0.032 0.000 1.157 205 W HN 0.261 nan 8.180 nan 0.000 0.473 206 R N 0.616 121.305 120.500 0.316 0.000 2.091 206 R HA -0.236 4.109 4.340 0.008 0.000 0.238 206 R C 2.467 178.774 176.300 0.011 0.000 1.136 206 R CA 2.182 58.344 56.100 0.104 0.000 0.959 206 R CB -0.762 29.503 30.300 -0.058 0.000 0.856 206 R HN 0.305 nan 8.270 nan 0.000 0.437 207 E N 0.367 120.581 120.200 0.024 0.000 2.031 207 E HA -0.212 4.143 4.350 0.008 0.000 0.193 207 E C 1.973 178.579 176.600 0.010 0.000 0.994 207 E CA 1.639 58.048 56.400 0.016 0.000 0.800 207 E CB -0.121 29.592 29.700 0.022 0.000 0.752 207 E HN 0.437 nan 8.360 nan 0.000 0.447 208 I N 0.620 121.179 120.570 -0.019 0.000 2.315 208 I HA -0.220 3.955 4.170 0.008 0.000 0.248 208 I C 2.374 178.460 176.117 -0.052 0.000 1.117 208 I CA 0.521 61.788 61.300 -0.055 0.000 1.404 208 I CB -0.056 37.879 38.000 -0.109 0.000 1.071 208 I HN 0.088 nan 8.210 nan 0.000 0.419 209 V N 1.107 120.985 119.914 -0.059 0.000 2.427 209 V HA -0.238 3.887 4.120 0.008 0.000 0.248 209 V C 2.139 178.346 176.094 0.189 0.000 1.051 209 V CA 1.659 63.997 62.300 0.064 0.000 1.048 209 V CB -0.785 31.088 31.823 0.083 0.000 0.666 209 V HN 0.454 nan 8.190 nan 0.000 0.456 210 N N 0.339 119.141 118.700 0.171 0.000 2.166 210 N HA -0.151 4.594 4.740 0.008 0.000 0.186 210 N C 1.535 177.079 175.510 0.058 0.000 1.019 210 N CA 1.553 54.695 53.050 0.153 0.000 0.856 210 N CB -0.335 38.232 38.487 0.132 0.000 0.993 210 N HN 0.479 nan 8.380 nan 0.000 0.426 211 D N 0.380 120.796 120.400 0.027 0.000 2.084 211 D HA -0.064 4.581 4.640 0.008 0.000 0.196 211 D C 2.123 178.400 176.300 -0.038 0.000 0.985 211 D CA 0.556 54.552 54.000 -0.007 0.000 0.826 211 D CB -0.446 40.349 40.800 -0.009 0.000 0.978 211 D HN -0.030 nan 8.370 nan 0.000 0.456 212 V N 1.613 121.512 119.914 -0.026 0.000 2.392 212 V HA -0.269 3.856 4.120 0.008 0.000 0.249 212 V C 2.521 178.464 176.094 -0.253 0.000 1.059 212 V CA 1.755 64.026 62.300 -0.049 0.000 1.051 212 V CB -0.867 30.994 31.823 0.064 0.000 0.658 212 V HN 0.192 nan 8.190 nan 0.000 0.455 213 A N -0.269 122.342 122.820 -0.348 0.000 1.986 213 A HA -0.275 4.050 4.320 0.008 0.000 0.220 213 A C 2.237 179.649 177.584 -0.288 0.000 1.171 213 A CA 1.974 53.675 52.037 -0.560 0.000 0.640 213 A CB -0.474 18.447 19.000 -0.133 0.000 0.811 213 A HN 0.583 nan 8.150 nan 0.000 0.451 214 K N -0.983 119.319 120.400 -0.164 0.000 2.360 214 K HA -0.076 4.249 4.320 0.008 0.000 0.201 214 K C 1.540 178.039 176.600 -0.168 0.000 1.046 214 K CA 1.462 57.676 56.287 -0.122 0.000 0.945 214 K CB -0.248 32.205 32.500 -0.079 0.000 0.750 214 K HN 0.445 nan 8.250 nan 0.000 0.464 215 T N -0.223 114.185 114.554 -0.243 0.000 3.043 215 T HA -0.027 4.328 4.350 0.008 0.000 0.263 215 T C -0.032 174.293 174.700 -0.626 0.000 1.094 215 T CA 0.781 62.636 62.100 -0.407 0.000 1.127 215 T CB 0.035 68.624 68.868 -0.464 0.000 0.905 215 T HN 0.142 nan 8.240 nan 0.000 0.490 216 Y N 1.042 121.167 120.300 -0.292 0.000 2.553 216 Y HA 0.295 4.852 4.550 0.012 0.000 0.369 216 Y C -1.866 173.942 175.900 -0.153 0.000 0.964 216 Y CA -2.673 55.295 58.100 -0.220 0.000 1.156 216 Y CB 0.940 39.216 38.460 -0.307 0.000 1.218 216 Y HN 0.072 nan 8.280 nan 0.000 0.630 217 P HA -0.127 nan 4.420 nan 0.000 0.230 217 P C 0.551 177.873 177.300 0.037 0.000 1.158 217 P CA 1.267 64.363 63.100 -0.007 0.000 0.769 217 P CB 0.368 32.049 31.700 -0.031 0.000 0.807 218 D N -0.474 119.963 120.400 0.062 0.000 2.328 218 D HA 0.029 4.674 4.640 0.008 0.000 0.226 218 D C 0.171 176.541 176.300 0.117 0.000 1.066 218 D CA -0.095 53.951 54.000 0.078 0.000 0.861 218 D CB -0.104 40.739 40.800 0.073 0.000 0.912 218 D HN 0.027 nan 8.370 nan 0.000 0.521 219 V N 0.783 120.794 119.914 0.161 0.000 2.540 219 V HA 0.167 4.292 4.120 0.008 0.000 0.302 219 V C 0.083 176.291 176.094 0.190 0.000 1.035 219 V CA -1.130 61.292 62.300 0.202 0.000 0.873 219 V CB 2.223 34.257 31.823 0.351 0.000 0.992 219 V HN 0.052 nan 8.190 nan 0.000 0.428 220 E N 3.093 123.369 120.200 0.127 0.000 2.373 220 E HA 0.362 4.717 4.350 0.008 0.000 0.267 220 E C -1.311 175.357 176.600 0.113 0.000 1.032 220 E CA -0.498 55.959 56.400 0.094 0.000 0.889 220 E CB 1.252 30.979 29.700 0.046 0.000 0.984 220 E HN 0.501 nan 8.360 nan 0.000 0.425 221 L N 3.805 125.082 121.223 0.090 0.000 2.356 221 L HA 0.661 5.006 4.340 0.008 0.000 0.277 221 L C -1.385 175.416 176.870 -0.115 0.000 0.996 221 L CA -0.256 54.597 54.840 0.022 0.000 0.822 221 L CB 1.526 43.658 42.059 0.123 0.000 1.256 221 L HN 0.567 nan 8.230 nan 0.000 0.413 222 A N 3.553 126.254 122.820 -0.198 0.000 2.413 222 A HA 0.795 5.120 4.320 0.008 0.000 0.307 222 A C -1.286 176.063 177.584 -0.392 0.000 1.087 222 A CA -0.591 51.310 52.037 -0.228 0.000 0.750 222 A CB 1.029 19.978 19.000 -0.085 0.000 1.296 222 A HN 0.794 nan 8.150 nan 0.000 0.423 223 H N 0.577 119.651 119.070 0.006 0.000 2.529 223 H HA 0.684 5.245 4.556 0.008 0.000 0.348 223 H C -0.870 174.393 175.328 -0.110 0.000 1.152 223 H CA -0.397 55.639 56.048 -0.021 0.000 1.202 223 H CB 1.876 31.622 29.762 -0.026 0.000 1.562 223 H HN 0.727 nan 8.280 nan 0.000 0.515 224 M N 2.221 121.814 119.600 -0.012 0.000 2.371 224 M HA 0.251 4.736 4.480 0.008 0.000 0.287 224 M C -1.618 174.604 176.300 -0.130 0.000 1.149 224 M CA -0.803 54.425 55.300 -0.119 0.000 0.929 224 M CB 1.987 34.599 32.600 0.020 0.000 1.683 224 M HN 0.349 nan 8.290 nan 0.000 0.470 225 Y N 2.838 123.123 120.300 -0.024 0.000 2.397 225 Y HA 0.087 4.642 4.550 0.009 0.000 0.335 225 Y C 1.053 176.827 175.900 -0.211 0.000 1.213 225 Y CA -0.052 57.980 58.100 -0.113 0.000 1.391 225 Y CB 0.262 38.669 38.460 -0.088 0.000 1.293 225 Y HN 0.734 nan 8.280 nan 0.000 0.557 226 I N 1.824 122.252 120.570 -0.236 0.000 2.248 226 I HA -0.316 3.859 4.170 0.008 0.000 0.248 226 I C 1.898 177.860 176.117 -0.258 0.000 1.107 226 I CA 2.025 63.040 61.300 -0.475 0.000 1.373 226 I CB -0.429 36.855 38.000 -1.193 0.000 1.055 226 I HN 0.796 nan 8.210 nan 0.000 0.418 227 D N -0.758 119.544 120.400 -0.163 0.000 2.183 227 D HA -0.180 4.465 4.640 0.008 0.000 0.203 227 D C 1.726 178.004 176.300 -0.035 0.000 0.969 227 D CA 1.480 55.424 54.000 -0.094 0.000 0.842 227 D CB -1.239 39.517 40.800 -0.074 0.000 0.957 227 D HN 0.512 nan 8.370 nan 0.000 0.484 228 N N 0.777 119.485 118.700 0.013 0.000 2.142 228 N HA -0.043 4.702 4.740 0.008 0.000 0.186 228 N C 1.976 177.503 175.510 0.029 0.000 1.023 228 N CA 1.449 54.520 53.050 0.035 0.000 0.852 228 N CB -0.119 38.407 38.487 0.066 0.000 0.998 228 N HN 0.235 nan 8.380 nan 0.000 0.424 229 A N 0.533 123.347 122.820 -0.009 0.000 1.933 229 A HA -0.147 4.178 4.320 0.008 0.000 0.218 229 A C 2.221 179.761 177.584 -0.073 0.000 1.175 229 A CA 1.758 53.773 52.037 -0.038 0.000 0.628 229 A CB -1.052 17.849 19.000 -0.165 0.000 0.814 229 A HN 0.247 nan 8.150 nan 0.000 0.444 230 T N 0.307 114.808 114.554 -0.088 0.000 2.720 230 T HA -0.194 4.162 4.350 0.008 0.000 0.268 230 T C 1.909 176.588 174.700 -0.035 0.000 1.037 230 T CA 1.895 63.952 62.100 -0.073 0.000 1.144 230 T CB -0.352 68.473 68.868 -0.073 0.000 0.864 230 T HN 0.491 nan 8.240 nan 0.000 0.444 231 M N 0.558 120.151 119.600 -0.012 0.000 2.156 231 M HA -0.045 4.440 4.480 0.008 0.000 0.264 231 M C 2.590 178.908 176.300 0.030 0.000 1.067 231 M CA 1.183 56.487 55.300 0.006 0.000 1.131 231 M CB -0.315 32.291 32.600 0.010 0.000 1.368 231 M HN 0.030 nan 8.290 nan 0.000 0.416 232 Q N 0.186 120.033 119.800 0.078 0.000 2.230 232 Q HA -0.026 4.319 4.340 0.008 0.000 0.202 232 Q C 1.996 178.115 176.000 0.199 0.000 0.963 232 Q CA 1.026 56.915 55.803 0.143 0.000 0.866 232 Q CB -0.345 28.553 28.738 0.266 0.000 0.931 232 Q HN 0.365 nan 8.270 nan 0.000 0.452 233 L N 0.025 121.332 121.223 0.139 0.000 2.291 233 L HA -0.021 4.324 4.340 0.008 0.000 0.214 233 L C 1.873 178.715 176.870 -0.046 0.000 1.120 233 L CA 1.120 55.982 54.840 0.037 0.000 0.799 233 L CB -0.350 41.640 42.059 -0.116 0.000 0.925 233 L HN 0.139 nan 8.230 nan 0.000 0.446 234 I N -1.625 118.935 120.570 -0.018 0.000 2.628 234 I HA -0.167 4.008 4.170 0.008 0.000 0.255 234 I C 2.377 178.490 176.117 -0.006 0.000 1.119 234 I CA 0.488 61.774 61.300 -0.022 0.000 1.448 234 I CB -0.083 37.910 38.000 -0.012 0.000 1.133 234 I HN 0.129 nan 8.210 nan 0.000 0.438 235 K N 0.434 120.838 120.400 0.006 0.000 2.031 235 K HA -0.163 4.162 4.320 0.008 0.000 0.205 235 K C 0.009 176.608 176.600 -0.002 0.000 1.049 235 K CA 1.575 57.864 56.287 0.003 0.000 0.939 235 K CB 0.300 32.801 32.500 0.002 0.000 0.717 235 K HN 0.078 nan 8.250 nan 0.000 0.438 236 D N -0.803 119.594 120.400 -0.006 0.000 2.584 236 D HA 0.138 4.783 4.640 0.008 0.000 0.238 236 D C -2.248 174.034 176.300 -0.031 0.000 1.302 236 D CA -1.462 52.523 54.000 -0.026 0.000 0.884 236 D CB 1.495 42.257 40.800 -0.064 0.000 1.456 236 D HN -0.051 nan 8.370 nan 0.000 0.528 237 P HA -0.114 nan 4.420 nan 0.000 0.225 237 P C 1.298 178.660 177.300 0.104 0.000 1.148 237 P CA 0.643 63.759 63.100 0.026 0.000 0.779 237 P CB 0.141 31.608 31.700 -0.390 0.000 0.780 238 S N 0.614 116.360 115.700 0.076 0.000 2.474 238 S HA -0.202 4.273 4.470 0.008 0.000 0.235 238 S C 2.105 176.686 174.600 -0.031 0.000 0.997 238 S CA 0.816 59.067 58.200 0.084 0.000 0.949 238 S CB -1.207 62.032 63.200 0.064 0.000 0.766 238 S HN 0.373 nan 8.310 nan 0.000 0.517 239 Q N -0.206 119.474 119.800 -0.199 0.000 2.364 239 Q HA 0.083 4.428 4.340 0.008 0.000 0.207 239 Q C -0.235 175.512 176.000 -0.422 0.000 0.970 239 Q CA 0.416 55.991 55.803 -0.380 0.000 0.888 239 Q CB -0.392 27.988 28.738 -0.598 0.000 0.951 239 Q HN 0.634 nan 8.270 nan 0.000 0.469 240 F N 0.599 120.542 119.950 -0.012 0.000 2.425 240 F HA 0.280 4.812 4.527 0.007 0.000 0.331 240 F C 0.717 176.517 175.800 0.000 0.000 1.085 240 F CA -0.978 57.010 58.000 -0.019 0.000 1.028 240 F CB 1.503 40.481 39.000 -0.036 0.000 1.177 240 F HN -0.066 nan 8.300 nan 0.000 0.487 241 D N 0.636 121.153 120.400 0.194 0.000 2.949 241 D HA 0.156 4.801 4.640 0.008 0.000 0.247 241 D C -0.641 175.706 176.300 0.078 0.000 1.552 241 D CA 0.648 54.711 54.000 0.104 0.000 1.231 241 D CB 0.282 41.114 40.800 0.054 0.000 0.990 241 D HN 0.091 nan 8.370 nan 0.000 0.270 242 V N 2.370 122.303 119.914 0.032 0.000 2.398 242 V HA 0.388 4.513 4.120 0.008 0.000 0.286 242 V C -0.131 175.939 176.094 -0.040 0.000 1.026 242 V CA -0.646 61.640 62.300 -0.023 0.000 0.868 242 V CB 1.476 33.251 31.823 -0.081 0.000 0.982 242 V HN 0.196 nan 8.190 nan 0.000 0.443 243 L N 5.614 126.798 121.223 -0.065 0.000 2.275 243 L HA 0.519 4.864 4.340 0.008 0.000 0.288 243 L C -0.575 176.258 176.870 -0.061 0.000 1.046 243 L CA -0.563 54.222 54.840 -0.092 0.000 0.805 243 L CB 1.454 43.414 42.059 -0.165 0.000 1.193 243 L HN 0.450 nan 8.230 nan 0.000 0.426 244 L N 4.396 125.606 121.223 -0.022 0.000 2.298 244 L HA 0.571 4.917 4.340 0.008 0.000 0.284 244 L C -0.817 176.174 176.870 0.202 0.000 1.013 244 L CA 0.065 54.945 54.840 0.065 0.000 0.824 244 L CB 1.052 43.120 42.059 0.015 0.000 1.221 244 L HN 0.643 nan 8.230 nan 0.000 0.418 245 C N 2.390 121.807 119.300 0.195 0.000 2.712 245 C HA 0.752 5.217 4.460 0.008 0.000 0.308 245 C C 0.538 175.467 174.990 -0.102 0.000 1.201 245 C CA -0.713 58.324 59.018 0.032 0.000 1.554 245 C CB 1.687 29.434 27.740 0.011 0.000 2.117 245 C HN 0.960 nan 8.230 nan 0.000 0.480 246 S N 1.379 116.668 115.700 -0.685 0.000 2.592 246 S HA -0.020 4.455 4.470 0.008 0.000 0.256 246 S C 0.926 175.400 174.600 -0.209 0.000 1.369 246 S CA 0.485 58.309 58.200 -0.626 0.000 0.984 246 S CB 0.110 62.793 63.200 -0.863 0.000 0.919 246 S HN 0.882 nan 8.310 nan 0.000 0.576 247 N N -0.551 118.099 118.700 -0.084 0.000 2.043 247 N HA -0.152 4.593 4.740 0.008 0.000 0.193 247 N C 1.827 177.168 175.510 -0.281 0.000 1.037 247 N CA 1.254 54.240 53.050 -0.107 0.000 0.851 247 N CB -0.298 38.132 38.487 -0.096 0.000 1.027 247 N HN 0.593 nan 8.380 nan 0.000 0.422 248 L N 0.314 121.210 121.223 -0.545 0.000 1.994 248 L HA -0.090 4.255 4.340 0.008 0.000 0.208 248 L C 1.647 178.459 176.870 -0.097 0.000 1.071 248 L CA 1.704 56.270 54.840 -0.456 0.000 0.745 248 L CB -0.962 40.746 42.059 -0.585 0.000 0.892 248 L HN 0.153 nan 8.230 nan 0.000 0.431 249 F N 0.284 120.122 119.950 -0.186 0.000 2.171 249 F HA 0.035 4.567 4.527 0.008 0.000 0.300 249 F C 2.538 178.262 175.800 -0.125 0.000 1.090 249 F CA 0.793 58.697 58.000 -0.160 0.000 1.293 249 F CB -1.847 37.022 39.000 -0.218 0.000 1.013 249 F HN 0.219 nan 8.300 nan 0.000 0.486 250 G N -0.816 108.018 108.800 0.056 0.000 2.421 250 G HA2 -0.235 3.730 3.960 0.008 0.000 0.217 250 G HA3 -0.235 3.730 3.960 0.008 0.000 0.217 250 G C 1.468 176.389 174.900 0.034 0.000 1.143 250 G CA 0.867 45.981 45.100 0.025 0.000 0.784 250 G HN 0.278 nan 8.290 nan 0.000 0.541 251 D N 1.028 121.462 120.400 0.055 0.000 2.092 251 D HA -0.115 4.530 4.640 0.008 0.000 0.193 251 D C 2.516 178.856 176.300 0.068 0.000 0.994 251 D CA 0.811 54.864 54.000 0.089 0.000 0.828 251 D CB -0.289 40.617 40.800 0.176 0.000 0.963 251 D HN 0.349 nan 8.370 nan 0.000 0.450 252 I N -0.005 120.608 120.570 0.073 0.000 2.142 252 I HA -0.249 3.926 4.170 0.008 0.000 0.240 252 I C 2.511 178.631 176.117 0.005 0.000 1.078 252 I CA 0.762 62.090 61.300 0.047 0.000 1.343 252 I CB -0.169 37.868 38.000 0.062 0.000 1.046 252 I HN 0.066 nan 8.210 nan 0.000 0.405 253 L N 0.138 121.353 121.223 -0.013 0.000 2.179 253 L HA -0.116 4.229 4.340 0.008 0.000 0.208 253 L C 2.750 179.583 176.870 -0.062 0.000 1.096 253 L CA 1.214 56.013 54.840 -0.069 0.000 0.779 253 L CB -0.535 41.452 42.059 -0.121 0.000 0.922 253 L HN 0.352 nan 8.230 nan 0.000 0.443 254 S N -1.152 114.531 115.700 -0.028 0.000 2.402 254 S HA -0.166 4.309 4.470 0.008 0.000 0.229 254 S C 1.500 176.102 174.600 0.003 0.000 1.021 254 S CA 1.116 59.309 58.200 -0.013 0.000 0.974 254 S CB -0.287 62.916 63.200 0.003 0.000 0.800 254 S HN 0.336 nan 8.310 nan 0.000 0.484 255 D N 1.487 121.891 120.400 0.007 0.000 2.149 255 D HA -0.018 4.627 4.640 0.008 0.000 0.201 255 D C 1.962 178.265 176.300 0.006 0.000 0.972 255 D CA 1.076 55.085 54.000 0.015 0.000 0.835 255 D CB -0.404 40.408 40.800 0.020 0.000 0.966 255 D HN 0.668 nan 8.370 nan 0.000 0.476 256 E N -0.113 120.077 120.200 -0.016 0.000 2.077 256 E HA -0.152 4.203 4.350 0.008 0.000 0.193 256 E C 1.907 178.480 176.600 -0.047 0.000 0.989 256 E CA 0.799 57.179 56.400 -0.034 0.000 0.800 256 E CB 0.064 29.728 29.700 -0.061 0.000 0.746 256 E HN 0.184 nan 8.360 nan 0.000 0.452 257 C N 0.398 119.664 119.300 -0.057 0.000 2.432 257 C HA -0.106 4.359 4.460 0.008 0.000 0.277 257 C C 2.861 177.881 174.990 0.051 0.000 1.249 257 C CA 0.981 59.970 59.018 -0.048 0.000 1.725 257 C CB -1.073 26.649 27.740 -0.030 0.000 2.028 257 C HN 0.612 nan 8.230 nan 0.000 0.477 258 A N -0.173 122.682 122.820 0.058 0.000 1.908 258 A HA -0.253 4.072 4.320 0.008 0.000 0.218 258 A C 2.057 179.698 177.584 0.096 0.000 1.181 258 A CA 2.299 54.389 52.037 0.088 0.000 0.627 258 A CB -0.649 18.389 19.000 0.063 0.000 0.818 258 A HN 0.513 nan 8.150 nan 0.000 0.445 259 M N 0.761 120.399 119.600 0.064 0.000 2.117 259 M HA -0.095 4.390 4.480 0.008 0.000 0.262 259 M C 1.869 178.226 176.300 0.096 0.000 1.065 259 M CA 1.959 57.299 55.300 0.067 0.000 1.114 259 M CB -0.767 31.856 32.600 0.038 0.000 1.361 259 M HN 0.571 nan 8.290 nan 0.000 0.408 260 I N -2.606 118.012 120.570 0.079 0.000 2.830 260 I HA -0.070 4.105 4.170 0.008 0.000 0.263 260 I C 1.854 178.184 176.117 0.354 0.000 1.230 260 I CA 1.466 62.830 61.300 0.107 0.000 1.480 260 I CB -1.494 36.437 38.000 -0.115 0.000 1.095 260 I HN 0.402 nan 8.210 nan 0.000 0.455 261 T N -1.522 113.271 114.554 0.398 0.000 2.942 261 T HA 0.172 4.527 4.350 0.008 0.000 0.265 261 T C 1.841 176.698 174.700 0.262 0.000 1.062 261 T CA 0.848 63.185 62.100 0.395 0.000 1.139 261 T CB -0.537 68.507 68.868 0.293 0.000 0.883 261 T HN 0.719 nan 8.240 nan 0.000 0.468 262 G N 0.470 109.397 108.800 0.211 0.000 2.168 262 G HA2 -0.229 3.736 3.960 0.008 0.000 0.263 262 G HA3 -0.229 3.736 3.960 0.008 0.000 0.263 262 G C 0.301 175.287 174.900 0.144 0.000 0.977 262 G CA 0.260 45.475 45.100 0.192 0.000 0.659 262 G HN 0.908 nan 8.290 nan 0.000 0.533 263 S N -0.453 115.312 115.700 0.108 0.000 2.312 263 S HA 0.418 4.893 4.470 0.008 0.000 0.173 263 S C 0.737 175.355 174.600 0.029 0.000 1.488 263 S CA 0.338 58.547 58.200 0.015 0.000 1.239 263 S CB 1.069 64.261 63.200 -0.014 0.000 1.215 263 S HN 0.436 nan 8.310 nan 0.000 0.438 264 M N 2.574 122.188 119.600 0.022 0.000 2.279 264 M HA 0.073 4.558 4.480 0.008 0.000 0.264 264 M C 1.828 178.136 176.300 0.013 0.000 1.062 264 M CA 1.834 57.153 55.300 0.032 0.000 1.099 264 M CB -0.449 32.169 32.600 0.030 0.000 1.394 264 M HN 0.652 nan 8.290 nan 0.000 0.426 265 G N -0.042 108.743 108.800 -0.024 0.000 2.625 265 G HA2 -0.106 3.859 3.960 0.008 0.000 0.214 265 G HA3 -0.106 3.859 3.960 0.008 0.000 0.214 265 G C 1.171 176.046 174.900 -0.043 0.000 1.132 265 G CA 0.645 45.722 45.100 -0.039 0.000 0.782 265 G HN 0.444 nan 8.290 nan 0.000 0.538 266 M N -0.112 119.469 119.600 -0.031 0.000 2.465 266 M HA 0.340 4.825 4.480 0.008 0.000 0.249 266 M C 0.438 176.771 176.300 0.055 0.000 1.130 266 M CA 0.265 55.545 55.300 -0.033 0.000 1.067 266 M CB -0.079 32.486 32.600 -0.059 0.000 1.394 266 M HN 0.010 nan 8.290 nan 0.000 0.483 267 L N 3.475 124.738 121.223 0.068 0.000 2.264 267 L HA 0.360 4.705 4.340 0.008 0.000 0.289 267 L C -2.142 174.776 176.870 0.079 0.000 1.044 267 L CA -1.564 53.333 54.840 0.094 0.000 0.807 267 L CB 0.874 42.989 42.059 0.092 0.000 1.192 267 L HN -0.104 nan 8.230 nan 0.000 0.425 268 P HA 0.343 nan 4.420 nan 0.000 0.286 268 P C -1.152 176.201 177.300 0.090 0.000 1.292 268 P CA -0.705 62.449 63.100 0.091 0.000 0.842 268 P CB 2.273 34.033 31.700 0.100 0.000 1.207 269 S N -0.923 114.833 115.700 0.093 0.000 2.572 269 S HA 0.689 5.164 4.470 0.008 0.000 0.274 269 S C -1.530 173.097 174.600 0.045 0.000 1.150 269 S CA -0.625 57.606 58.200 0.053 0.000 0.944 269 S CB 0.472 63.680 63.200 0.013 0.000 1.071 269 S HN 0.616 nan 8.310 nan 0.000 0.479 270 A N 3.046 125.865 122.820 -0.003 0.000 2.331 270 A HA 0.800 5.125 4.320 0.008 0.000 0.320 270 A C -0.491 176.916 177.584 -0.296 0.000 1.138 270 A CA -0.600 51.338 52.037 -0.166 0.000 0.790 270 A CB 1.417 20.463 19.000 0.078 0.000 1.206 270 A HN 0.715 nan 8.150 nan 0.000 0.470 271 S N 2.724 118.155 115.700 -0.448 0.000 2.640 271 S HA 0.569 5.044 4.470 0.008 0.000 0.320 271 S C -0.741 173.626 174.600 -0.390 0.000 1.097 271 S CA -0.510 57.477 58.200 -0.355 0.000 1.092 271 S CB 0.535 63.581 63.200 -0.257 0.000 0.988 271 S HN 0.544 nan 8.310 nan 0.000 0.470 272 L N 4.069 125.066 121.223 -0.376 0.000 2.334 272 L HA 0.591 4.936 4.340 0.008 0.000 0.273 272 L C 0.283 176.997 176.870 -0.261 0.000 1.013 272 L CA -0.655 54.009 54.840 -0.294 0.000 0.816 272 L CB 1.532 43.407 42.059 -0.306 0.000 1.278 272 L HN 0.674 nan 8.230 nan 0.000 0.431 273 N N 0.333 119.045 118.700 0.021 0.000 2.491 273 N HA 0.174 4.920 4.740 0.008 0.000 0.279 273 N C 0.345 176.054 175.510 0.331 0.000 1.236 273 N CA -0.559 52.619 53.050 0.214 0.000 0.982 273 N CB 0.517 39.161 38.487 0.262 0.000 1.194 273 N HN 0.472 nan 8.380 nan 0.000 0.582 274 E N -1.298 119.164 120.200 0.437 0.000 2.409 274 E HA -0.120 4.235 4.350 0.008 0.000 0.198 274 E C 0.280 177.006 176.600 0.210 0.000 1.024 274 E CA 0.780 57.389 56.400 0.348 0.000 0.861 274 E CB -0.066 29.743 29.700 0.183 0.000 0.788 274 E HN 0.515 nan 8.360 nan 0.000 0.521 275 Q N -0.819 119.094 119.800 0.189 0.000 2.319 275 Q HA 0.150 4.495 4.340 0.008 0.000 0.202 275 Q C 1.071 177.180 176.000 0.182 0.000 0.896 275 Q CA 0.575 56.472 55.803 0.157 0.000 0.942 275 Q CB 0.952 29.769 28.738 0.131 0.000 1.083 275 Q HN 0.351 nan 8.270 nan 0.000 0.510 276 G N 0.278 109.192 108.800 0.191 0.000 2.184 276 G HA2 -0.341 3.624 3.960 0.008 0.000 0.264 276 G HA3 -0.341 3.624 3.960 0.008 0.000 0.264 276 G C -0.042 174.991 174.900 0.222 0.000 0.975 276 G CA 0.136 45.344 45.100 0.181 0.000 0.642 276 G HN 0.437 nan 8.290 nan 0.000 0.536 277 F N 1.723 121.716 119.950 0.072 0.000 2.471 277 F HA 0.538 5.069 4.527 0.007 0.000 0.353 277 F C 0.784 176.576 175.800 -0.013 0.000 1.113 277 F CA 0.830 58.855 58.000 0.041 0.000 1.262 277 F CB 0.908 39.912 39.000 0.007 0.000 1.146 277 F HN 0.334 nan 8.300 nan 0.000 0.578 278 G N 5.684 114.183 108.800 -0.501 0.000 2.690 278 G HA2 0.511 4.476 3.960 0.008 0.000 0.293 278 G HA3 0.511 4.476 3.960 0.008 0.000 0.293 278 G C -2.396 172.014 174.900 -0.816 0.000 1.399 278 G CA -0.961 43.796 45.100 -0.573 0.000 0.890 278 G HN 0.873 nan 8.290 nan 0.000 0.485 279 L N 0.794 121.558 121.223 -0.766 0.000 2.305 279 L HA 0.706 5.051 4.340 0.008 0.000 0.284 279 L C -1.413 175.070 176.870 -0.645 0.000 1.013 279 L CA -0.993 53.529 54.840 -0.530 0.000 0.819 279 L CB 0.939 42.806 42.059 -0.320 0.000 1.227 279 L HN 0.553 nan 8.230 nan 0.000 0.417 280 Y N 3.735 123.982 120.300 -0.088 0.000 2.341 280 Y HA 0.552 5.107 4.550 0.007 0.000 0.338 280 Y C -0.097 175.821 175.900 0.029 0.000 0.965 280 Y CA -0.629 57.450 58.100 -0.037 0.000 1.108 280 Y CB 1.654 40.086 38.460 -0.048 0.000 1.180 280 Y HN 0.568 nan 8.280 nan 0.000 0.458 281 E N 2.521 122.810 120.200 0.147 0.000 2.423 281 E HA 0.549 4.904 4.350 0.008 0.000 0.280 281 E C -3.352 173.319 176.600 0.118 0.000 1.030 281 E CA -2.790 53.710 56.400 0.166 0.000 0.812 281 E CB 2.354 32.160 29.700 0.177 0.000 1.313 281 E HN 0.142 nan 8.360 nan 0.000 0.456 282 P HA 0.058 nan 4.420 nan 0.000 0.269 282 P C 0.180 177.523 177.300 0.072 0.000 1.209 282 P CA 0.325 63.473 63.100 0.080 0.000 0.776 282 P CB 0.871 32.611 31.700 0.068 0.000 0.876 283 A N 3.134 125.990 122.820 0.060 0.000 1.933 283 A HA 0.035 4.360 4.320 0.008 0.000 0.218 283 A C 1.391 179.005 177.584 0.049 0.000 1.175 283 A CA 1.813 53.880 52.037 0.050 0.000 0.628 283 A CB -1.406 17.626 19.000 0.053 0.000 0.814 283 A HN 0.633 nan 8.150 nan 0.000 0.444 284 G N -1.814 107.015 108.800 0.050 0.000 2.580 284 G HA2 0.474 4.439 3.960 0.008 0.000 0.278 284 G HA3 0.474 4.439 3.960 0.008 0.000 0.278 284 G C 0.476 175.409 174.900 0.056 0.000 1.212 284 G CA -0.047 45.080 45.100 0.046 0.000 0.939 284 G HN 0.607 nan 8.290 nan 0.000 0.513 285 G N -1.364 107.467 108.800 0.052 0.000 2.543 285 G HA2 0.378 4.343 3.960 0.008 0.000 0.267 285 G HA3 0.378 4.343 3.960 0.008 0.000 0.267 285 G C 1.291 176.226 174.900 0.059 0.000 1.406 285 G CA 0.677 45.815 45.100 0.063 0.000 1.048 285 G HN 1.133 nan 8.290 nan 0.000 0.548 286 S N -1.297 114.442 115.700 0.066 0.000 2.603 286 S HA 0.332 4.807 4.470 0.008 0.000 0.220 286 S C 1.429 176.062 174.600 0.054 0.000 0.967 286 S CA 0.979 59.216 58.200 0.061 0.000 0.920 286 S CB -0.382 62.867 63.200 0.081 0.000 0.773 286 S HN 2.106 nan 8.310 nan 0.000 0.529 287 A N 2.696 125.543 122.820 0.046 0.000 1.999 287 A HA -0.103 4.222 4.320 0.008 0.000 0.261 287 A C -0.467 177.138 177.584 0.035 0.000 1.316 287 A CA 0.590 52.647 52.037 0.033 0.000 0.752 287 A CB -1.451 17.561 19.000 0.020 0.000 1.166 287 A HN 0.572 nan 8.150 nan 0.000 0.311 288 P HA -0.180 nan 4.420 nan 0.000 0.218 288 P C 1.049 178.362 177.300 0.022 0.000 1.149 288 P CA 1.431 64.557 63.100 0.043 0.000 0.817 288 P CB -0.102 31.626 31.700 0.048 0.000 0.785 289 D N 0.967 121.377 120.400 0.017 0.000 2.218 289 D HA -0.149 4.496 4.640 0.008 0.000 0.204 289 D C 1.791 178.094 176.300 0.005 0.000 0.976 289 D CA 1.106 55.111 54.000 0.008 0.000 0.853 289 D CB -0.689 40.115 40.800 0.008 0.000 0.939 289 D HN 0.381 nan 8.370 nan 0.000 0.481 290 I N -3.474 117.100 120.570 0.006 0.000 4.154 290 I HA 0.441 4.616 4.170 0.008 0.000 0.334 290 I C 0.703 176.822 176.117 0.004 0.000 1.371 290 I CA -0.757 60.544 61.300 0.002 0.000 1.110 290 I CB 0.364 38.362 38.000 -0.004 0.000 1.085 290 I HN -0.167 nan 8.210 nan 0.000 0.398 291 A N 1.889 124.716 122.820 0.012 0.000 2.567 291 A HA 0.398 4.723 4.320 0.008 0.000 0.240 291 A C 1.614 179.205 177.584 0.011 0.000 1.053 291 A CA 0.926 52.973 52.037 0.017 0.000 0.755 291 A CB -0.668 18.351 19.000 0.033 0.000 0.978 291 A HN 1.222 nan 8.150 nan 0.000 0.507 292 G N 1.906 110.711 108.800 0.009 0.000 2.179 292 G HA2 -0.287 3.678 3.960 0.008 0.000 0.260 292 G HA3 -0.287 3.678 3.960 0.008 0.000 0.260 292 G C 0.772 175.671 174.900 -0.001 0.000 0.977 292 G CA 0.864 45.967 45.100 0.005 0.000 0.641 292 G HN 0.815 nan 8.290 nan 0.000 0.533 293 K N 0.032 120.430 120.400 -0.003 0.000 2.404 293 K HA 0.162 4.487 4.320 0.008 0.000 0.194 293 K C 1.215 177.810 176.600 -0.009 0.000 1.023 293 K CA 0.253 56.537 56.287 -0.006 0.000 1.094 293 K CB 0.145 32.642 32.500 -0.006 0.000 0.841 293 K HN 0.303 nan 8.250 nan 0.000 0.523 294 N N 1.287 119.981 118.700 -0.010 0.000 2.754 294 N HA -0.178 4.567 4.740 0.008 0.000 0.248 294 N C 0.217 175.715 175.510 -0.019 0.000 1.093 294 N CA 0.899 53.940 53.050 -0.015 0.000 0.699 294 N CB -1.278 37.200 38.487 -0.014 0.000 1.016 294 N HN 0.534 nan 8.380 nan 0.000 0.552 295 I N -4.510 116.049 120.570 -0.019 0.000 4.471 295 I HA 0.459 4.634 4.170 0.008 0.000 0.326 295 I C 0.867 176.965 176.117 -0.031 0.000 1.300 295 I CA -0.023 61.262 61.300 -0.025 0.000 1.237 295 I CB -0.134 37.853 38.000 -0.022 0.000 1.195 295 I HN 0.218 nan 8.210 nan 0.000 0.427 296 A N 3.203 126.007 122.820 -0.026 0.000 2.587 296 A HA -0.038 4.287 4.320 0.008 0.000 0.235 296 A C 0.241 177.802 177.584 -0.039 0.000 1.044 296 A CA 0.318 52.337 52.037 -0.029 0.000 0.754 296 A CB -0.297 18.692 19.000 -0.018 0.000 0.968 296 A HN 0.556 nan 8.150 nan 0.000 0.509 297 N N 3.080 121.750 118.700 -0.050 0.000 2.431 297 N HA 0.153 4.898 4.740 0.008 0.000 0.265 297 N C -1.652 173.829 175.510 -0.049 0.000 1.184 297 N CA -1.883 51.130 53.050 -0.062 0.000 0.943 297 N CB 0.965 39.403 38.487 -0.083 0.000 1.080 297 N HN 0.347 nan 8.380 nan 0.000 0.477 298 P HA 0.073 nan 4.420 nan 0.000 0.249 298 P C 1.303 178.579 177.300 -0.039 0.000 1.229 298 P CA 0.345 63.422 63.100 -0.038 0.000 0.788 298 P CB 0.349 32.026 31.700 -0.039 0.000 1.072 299 I N 0.069 120.607 120.570 -0.054 0.000 2.353 299 I HA -0.183 3.992 4.170 0.008 0.000 0.248 299 I C 2.469 178.569 176.117 -0.029 0.000 1.119 299 I CA 1.057 62.322 61.300 -0.058 0.000 1.417 299 I CB -0.619 37.315 38.000 -0.109 0.000 1.078 299 I HN -0.055 nan 8.210 nan 0.000 0.421 300 A N 0.432 123.241 122.820 -0.018 0.000 1.873 300 A HA -0.341 3.984 4.320 0.008 0.000 0.218 300 A C 2.237 179.836 177.584 0.025 0.000 1.193 300 A CA 2.322 54.368 52.037 0.015 0.000 0.629 300 A CB -0.775 18.238 19.000 0.021 0.000 0.826 300 A HN 0.413 nan 8.150 nan 0.000 0.447 301 Q N -0.175 119.634 119.800 0.014 0.000 2.084 301 Q HA -0.081 4.264 4.340 0.008 0.000 0.202 301 Q C 1.788 177.790 176.000 0.003 0.000 0.978 301 Q CA 1.884 57.697 55.803 0.017 0.000 0.844 301 Q CB -0.434 28.306 28.738 0.002 0.000 0.898 301 Q HN 0.707 nan 8.270 nan 0.000 0.426 302 I N -0.274 120.290 120.570 -0.010 0.000 2.286 302 I HA -0.265 3.910 4.170 0.008 0.000 0.248 302 I C 1.845 177.952 176.117 -0.017 0.000 1.115 302 I CA 0.922 62.211 61.300 -0.019 0.000 1.392 302 I CB -0.179 37.807 38.000 -0.023 0.000 1.065 302 I HN 0.232 nan 8.210 nan 0.000 0.418 303 L N 0.153 121.377 121.223 0.001 0.000 2.291 303 L HA -0.118 4.227 4.340 0.008 0.000 0.214 303 L C 2.670 179.550 176.870 0.016 0.000 1.120 303 L CA 1.120 55.968 54.840 0.013 0.000 0.799 303 L CB -0.450 41.638 42.059 0.049 0.000 0.925 303 L HN 0.347 nan 8.230 nan 0.000 0.446 304 S N 0.019 115.739 115.700 0.033 0.000 2.436 304 S HA -0.141 4.334 4.470 0.008 0.000 0.228 304 S C 1.915 176.500 174.600 -0.026 0.000 1.014 304 S CA 0.510 58.754 58.200 0.073 0.000 0.950 304 S CB -0.311 62.962 63.200 0.122 0.000 0.784 304 S HN 0.320 nan 8.310 nan 0.000 0.504 305 L N 2.194 123.375 121.223 -0.069 0.000 2.046 305 L HA 0.214 4.559 4.340 0.008 0.000 0.208 305 L C 2.646 179.384 176.870 -0.219 0.000 1.077 305 L CA 1.784 56.532 54.840 -0.153 0.000 0.747 305 L CB -1.279 40.719 42.059 -0.102 0.000 0.896 305 L HN 0.342 nan 8.230 nan 0.000 0.432 306 A N -0.292 122.435 122.820 -0.155 0.000 1.908 306 A HA -0.175 4.150 4.320 0.008 0.000 0.218 306 A C 2.254 179.675 177.584 -0.272 0.000 1.181 306 A CA 2.084 54.013 52.037 -0.181 0.000 0.627 306 A CB -0.954 17.983 19.000 -0.106 0.000 0.818 306 A HN 0.529 nan 8.150 nan 0.000 0.445 307 L N -1.003 120.084 121.223 -0.228 0.000 2.141 307 L HA -0.113 4.232 4.340 0.008 0.000 0.209 307 L C 2.581 179.104 176.870 -0.578 0.000 1.094 307 L CA 1.073 55.760 54.840 -0.254 0.000 0.763 307 L CB -0.501 41.652 42.059 0.156 0.000 0.908 307 L HN 0.501 nan 8.230 nan 0.000 0.437 308 L N -0.169 120.447 121.223 -1.011 0.000 2.046 308 L HA -0.226 4.119 4.340 0.008 0.000 0.208 308 L C 2.495 178.938 176.870 -0.713 0.000 1.077 308 L CA 1.346 55.280 54.840 -1.511 0.000 0.747 308 L CB -0.044 41.358 42.059 -1.095 0.000 0.896 308 L HN 0.161 nan 8.230 nan 0.000 0.432 309 L N -0.426 120.487 121.223 -0.518 0.000 2.046 309 L HA -0.227 4.118 4.340 0.008 0.000 0.208 309 L C 2.839 179.473 176.870 -0.393 0.000 1.077 309 L CA 1.607 56.199 54.840 -0.414 0.000 0.747 309 L CB -0.511 41.339 42.059 -0.348 0.000 0.896 309 L HN 0.298 nan 8.230 nan 0.000 0.432 310 R N -0.781 119.449 120.500 -0.449 0.000 2.073 310 R HA -0.158 4.187 4.340 0.008 0.000 0.229 310 R C 2.062 178.122 176.300 -0.399 0.000 1.120 310 R CA 1.607 57.417 56.100 -0.484 0.000 0.967 310 R CB -0.159 29.733 30.300 -0.681 0.000 0.862 310 R HN 0.352 nan 8.270 nan 0.000 0.436 311 Y N -1.417 118.820 120.300 -0.105 0.000 2.503 311 Y HA 0.213 4.767 4.550 0.005 0.000 0.277 311 Y C 2.249 178.154 175.900 0.007 0.000 1.102 311 Y CA 0.135 58.235 58.100 0.000 0.000 1.261 311 Y CB 0.769 39.303 38.460 0.123 0.000 1.096 311 Y HN 0.062 nan 8.280 nan 0.000 0.546 312 S N -0.604 115.122 115.700 0.044 0.000 2.545 312 S HA 0.192 4.667 4.470 0.008 0.000 0.232 312 S C 1.250 175.777 174.600 -0.122 0.000 1.070 312 S CA 0.202 58.408 58.200 0.011 0.000 0.923 312 S CB 0.235 63.435 63.200 -0.000 0.000 0.806 312 S HN 0.220 nan 8.310 nan 0.000 0.506 313 L N 1.553 122.597 121.223 -0.299 0.000 2.667 313 L HA 0.283 4.629 4.340 0.008 0.000 0.232 313 L C -0.064 176.575 176.870 -0.385 0.000 1.138 313 L CA 0.071 54.560 54.840 -0.584 0.000 0.921 313 L CB -0.255 41.289 42.059 -0.858 0.000 1.180 313 L HN 0.183 nan 8.230 nan 0.000 0.487 314 D N 2.152 122.442 120.400 -0.184 0.000 2.689 314 D HA -0.216 4.429 4.640 0.008 0.000 0.237 314 D C 0.279 176.498 176.300 -0.134 0.000 1.148 314 D CA 0.871 54.815 54.000 -0.094 0.000 0.656 314 D CB -0.403 40.400 40.800 0.004 0.000 1.050 314 D HN 0.436 nan 8.370 nan 0.000 0.426 315 A N 0.958 123.648 122.820 -0.217 0.000 3.176 315 A HA 0.355 4.680 4.320 0.008 0.000 0.265 315 A C 1.207 178.611 177.584 -0.300 0.000 0.936 315 A CA 0.171 52.049 52.037 -0.264 0.000 1.033 315 A CB 0.129 18.936 19.000 -0.322 0.000 1.158 315 A HN 0.229 nan 8.150 nan 0.000 0.485 316 N N 0.778 119.340 118.700 -0.229 0.000 2.205 316 N HA -0.181 4.564 4.740 0.008 0.000 0.186 316 N C 0.975 176.350 175.510 -0.224 0.000 1.015 316 N CA 2.181 55.102 53.050 -0.215 0.000 0.862 316 N CB 0.107 38.510 38.487 -0.140 0.000 0.986 316 N HN 0.536 nan 8.380 nan 0.000 0.429 317 D N -0.130 120.116 120.400 -0.256 0.000 2.097 317 D HA -0.057 4.588 4.640 0.008 0.000 0.197 317 D C 1.843 177.848 176.300 -0.492 0.000 0.984 317 D CA 1.373 55.216 54.000 -0.262 0.000 0.826 317 D CB -0.641 40.046 40.800 -0.188 0.000 0.973 317 D HN 0.398 nan 8.370 nan 0.000 0.460 318 A N 1.197 123.462 122.820 -0.925 0.000 1.908 318 A HA -0.120 4.205 4.320 0.008 0.000 0.218 318 A C 2.322 179.689 177.584 -0.362 0.000 1.181 318 A CA 2.501 53.950 52.037 -0.980 0.000 0.627 318 A CB -0.778 17.711 19.000 -0.852 0.000 0.818 318 A HN 0.246 nan 8.150 nan 0.000 0.445 319 A N -0.976 121.658 122.820 -0.311 0.000 1.877 319 A HA -0.100 4.225 4.320 0.008 0.000 0.216 319 A C 2.304 179.810 177.584 -0.129 0.000 1.186 319 A CA 2.336 54.244 52.037 -0.215 0.000 0.620 319 A CB -1.359 17.484 19.000 -0.262 0.000 0.822 319 A HN 0.448 nan 8.150 nan 0.000 0.443 320 T N 0.357 114.839 114.554 -0.120 0.000 2.833 320 T HA 0.013 4.368 4.350 0.008 0.000 0.269 320 T C 2.123 176.828 174.700 0.007 0.000 1.054 320 T CA 1.393 63.464 62.100 -0.049 0.000 1.135 320 T CB -0.381 68.462 68.868 -0.042 0.000 0.869 320 T HN 0.592 nan 8.240 nan 0.000 0.466 321 A N 1.136 123.979 122.820 0.038 0.000 1.930 321 A HA 0.038 4.364 4.320 0.008 0.000 0.217 321 A C 2.267 179.912 177.584 0.100 0.000 1.175 321 A CA 0.968 53.084 52.037 0.131 0.000 0.627 321 A CB -0.687 18.515 19.000 0.337 0.000 0.815 321 A HN 0.508 nan 8.150 nan 0.000 0.443 322 I N -0.439 120.166 120.570 0.059 0.000 2.179 322 I HA -0.270 3.905 4.170 0.008 0.000 0.242 322 I C 2.486 178.632 176.117 0.048 0.000 1.088 322 I CA 1.685 63.013 61.300 0.046 0.000 1.357 322 I CB -0.431 37.569 38.000 0.000 0.000 1.051 322 I HN 0.417 nan 8.210 nan 0.000 0.409 323 E N 0.199 120.420 120.200 0.035 0.000 2.110 323 E HA -0.247 4.108 4.350 0.008 0.000 0.193 323 E C 2.236 178.882 176.600 0.077 0.000 0.988 323 E CA 0.927 57.362 56.400 0.058 0.000 0.804 323 E CB -0.010 29.713 29.700 0.039 0.000 0.745 323 E HN 0.411 nan 8.360 nan 0.000 0.458 324 Q N -0.065 119.774 119.800 0.065 0.000 2.119 324 Q HA -0.061 4.284 4.340 0.008 0.000 0.201 324 Q C 2.149 178.197 176.000 0.079 0.000 0.972 324 Q CA 1.315 57.155 55.803 0.062 0.000 0.847 324 Q CB -0.347 28.419 28.738 0.048 0.000 0.903 324 Q HN 0.278 nan 8.270 nan 0.000 0.433 325 A N 0.488 123.372 122.820 0.106 0.000 1.933 325 A HA -0.137 4.188 4.320 0.008 0.000 0.218 325 A C 2.184 179.889 177.584 0.202 0.000 1.175 325 A CA 1.054 53.201 52.037 0.182 0.000 0.628 325 A CB -0.587 18.523 19.000 0.183 0.000 0.814 325 A HN 0.303 nan 8.150 nan 0.000 0.444 326 I N 0.236 120.876 120.570 0.117 0.000 2.202 326 I HA -0.249 3.926 4.170 0.008 0.000 0.242 326 I C 2.071 178.241 176.117 0.088 0.000 1.091 326 I CA 1.115 62.459 61.300 0.074 0.000 1.368 326 I CB -0.375 37.642 38.000 0.029 0.000 1.058 326 I HN 0.280 nan 8.210 nan 0.000 0.410 327 N N 0.660 119.430 118.700 0.117 0.000 2.104 327 N HA -0.240 4.505 4.740 0.008 0.000 0.190 327 N C 1.896 177.458 175.510 0.087 0.000 1.024 327 N CA 1.266 54.389 53.050 0.121 0.000 0.853 327 N CB -0.497 38.054 38.487 0.106 0.000 1.008 327 N HN 0.354 nan 8.380 nan 0.000 0.424 328 R N 0.715 121.262 120.500 0.078 0.000 2.075 328 R HA 0.006 4.351 4.340 0.008 0.000 0.232 328 R C 2.050 178.438 176.300 0.147 0.000 1.126 328 R CA 1.333 57.442 56.100 0.015 0.000 0.963 328 R CB -0.188 30.012 30.300 -0.166 0.000 0.858 328 R HN 0.195 nan 8.270 nan 0.000 0.435 329 A N 1.123 124.132 122.820 0.315 0.000 1.877 329 A HA -0.130 4.195 4.320 0.008 0.000 0.216 329 A C 2.199 179.868 177.584 0.142 0.000 1.186 329 A CA 1.215 53.446 52.037 0.324 0.000 0.620 329 A CB -0.595 18.493 19.000 0.147 0.000 0.822 329 A HN 0.346 nan 8.150 nan 0.000 0.443 330 L N -0.898 120.374 121.223 0.081 0.000 2.083 330 L HA -0.219 4.126 4.340 0.008 0.000 0.209 330 L C 2.543 179.451 176.870 0.062 0.000 1.083 330 L CA 1.724 56.592 54.840 0.047 0.000 0.752 330 L CB -0.568 41.508 42.059 0.028 0.000 0.899 330 L HN 0.474 nan 8.230 nan 0.000 0.433 331 E N -0.111 120.128 120.200 0.066 0.000 2.204 331 E HA -0.207 4.148 4.350 0.008 0.000 0.194 331 E C 1.607 178.235 176.600 0.046 0.000 0.989 331 E CA 0.734 57.162 56.400 0.048 0.000 0.824 331 E CB 0.134 29.851 29.700 0.029 0.000 0.756 331 E HN 0.358 nan 8.360 nan 0.000 0.477 332 E N -0.921 119.321 120.200 0.069 0.000 2.502 332 E HA 0.062 4.417 4.350 0.008 0.000 0.194 332 E C 0.743 177.382 176.600 0.065 0.000 1.062 332 E CA 0.485 56.930 56.400 0.074 0.000 0.867 332 E CB 0.572 30.351 29.700 0.131 0.000 0.888 332 E HN 0.335 nan 8.360 nan 0.000 0.510 333 G N -0.035 108.799 108.800 0.056 0.000 2.141 333 G HA2 -0.268 3.697 3.960 0.008 0.000 0.242 333 G HA3 -0.268 3.697 3.960 0.008 0.000 0.242 333 G C 0.222 175.145 174.900 0.039 0.000 0.982 333 G CA 0.179 45.306 45.100 0.045 0.000 0.662 333 G HN 0.166 nan 8.290 nan 0.000 0.527 334 V N 2.123 122.061 119.914 0.041 0.000 2.508 334 V HA 0.594 4.719 4.120 0.008 0.000 0.281 334 V C 0.603 176.695 176.094 -0.004 0.000 1.041 334 V CA -0.053 62.256 62.300 0.015 0.000 1.016 334 V CB 1.019 32.846 31.823 0.007 0.000 0.984 334 V HN 0.394 nan 8.190 nan 0.000 0.478 335 R N 2.398 122.890 120.500 -0.013 0.000 2.698 335 R HA 0.536 4.881 4.340 0.008 0.000 0.275 335 R C -0.176 176.099 176.300 -0.043 0.000 1.001 335 R CA -0.600 55.485 56.100 -0.026 0.000 0.896 335 R CB 2.126 32.429 30.300 0.006 0.000 1.218 335 R HN 0.800 nan 8.270 nan 0.000 0.462 336 T N -2.248 112.265 114.554 -0.068 0.000 2.849 336 T HA 0.297 4.652 4.350 0.008 0.000 0.276 336 T C 1.451 176.107 174.700 -0.073 0.000 0.971 336 T CA -0.197 61.862 62.100 -0.068 0.000 0.949 336 T CB 1.098 69.919 68.868 -0.079 0.000 1.093 336 T HN 0.624 nan 8.240 nan 0.000 0.545 337 G N 0.155 108.917 108.800 -0.063 0.000 2.598 337 G HA2 -0.097 3.868 3.960 0.008 0.000 0.215 337 G HA3 -0.097 3.868 3.960 0.008 0.000 0.215 337 G C 1.107 175.956 174.900 -0.086 0.000 1.131 337 G CA 0.610 45.679 45.100 -0.053 0.000 0.785 337 G HN 0.915 nan 8.290 nan 0.000 0.539 338 D N 0.483 120.800 120.400 -0.138 0.000 2.347 338 D HA -0.037 4.608 4.640 0.008 0.000 0.215 338 D C 1.893 177.908 176.300 -0.476 0.000 0.976 338 D CA 0.307 54.167 54.000 -0.234 0.000 0.884 338 D CB -0.146 40.529 40.800 -0.208 0.000 0.915 338 D HN 0.428 nan 8.370 nan 0.000 0.526 339 L N -0.798 120.210 121.223 -0.357 0.000 2.858 339 L HA 0.569 4.914 4.340 0.008 0.000 0.251 339 L C 0.719 177.598 176.870 0.016 0.000 1.149 339 L CA -0.212 54.369 54.840 -0.432 0.000 0.955 339 L CB 0.543 42.473 42.059 -0.214 0.000 1.289 339 L HN 0.071 nan 8.230 nan 0.000 0.542 340 A N 0.217 123.057 122.820 0.032 0.000 2.515 340 A HA 0.783 5.108 4.320 0.008 0.000 0.292 340 A C -1.375 176.246 177.584 0.062 0.000 1.065 340 A CA -0.711 51.396 52.037 0.116 0.000 0.641 340 A CB 1.219 20.268 19.000 0.083 0.000 1.306 340 A HN 0.096 nan 8.150 nan 0.000 0.441 341 R N -0.355 120.183 120.500 0.064 0.000 2.803 341 R HA 0.733 5.078 4.340 0.008 0.000 0.276 341 R C 0.800 177.116 176.300 0.028 0.000 0.978 341 R CA 0.032 56.157 56.100 0.041 0.000 0.939 341 R CB 1.565 31.893 30.300 0.048 0.000 1.179 341 R HN 2.384 nan 8.270 nan 0.000 0.472 342 G N 1.037 109.848 108.800 0.018 0.000 2.596 342 G HA2 -0.409 3.556 3.960 0.008 0.000 0.295 342 G HA3 -0.409 3.556 3.960 0.008 0.000 0.295 342 G C 0.746 175.652 174.900 0.009 0.000 1.240 342 G CA 0.394 45.501 45.100 0.012 0.000 0.985 342 G HN 0.757 nan 8.290 nan 0.000 0.555 343 A N -0.071 122.755 122.820 0.009 0.000 2.209 343 A HA 0.499 4.824 4.320 0.008 0.000 0.212 343 A C 2.645 180.235 177.584 0.009 0.000 1.158 343 A CA 2.109 54.150 52.037 0.007 0.000 0.742 343 A CB -0.625 18.379 19.000 0.006 0.000 0.790 343 A HN 2.160 nan 8.150 nan 0.000 0.472 344 A N -0.828 122.001 122.820 0.015 0.000 2.167 344 A HA 0.560 4.885 4.320 0.008 0.000 0.214 344 A C 1.263 178.857 177.584 0.016 0.000 1.151 344 A CA 0.885 52.934 52.037 0.020 0.000 0.735 344 A CB -0.412 18.607 19.000 0.031 0.000 0.802 344 A HN 0.871 nan 8.150 nan 0.000 0.467 345 A N -0.399 122.426 122.820 0.008 0.000 2.311 345 A HA 0.670 4.995 4.320 0.008 0.000 0.334 345 A C 0.022 177.599 177.584 -0.013 0.000 1.139 345 A CA 0.030 52.064 52.037 -0.005 0.000 0.830 345 A CB 0.985 19.979 19.000 -0.009 0.000 1.234 345 A HN 1.093 nan 8.150 nan 0.000 0.483 346 V N -0.571 119.329 119.914 -0.023 0.000 3.019 346 V HA 0.846 4.972 4.120 0.008 0.000 0.317 346 V C 0.341 176.415 176.094 -0.033 0.000 1.094 346 V CA -0.160 62.123 62.300 -0.028 0.000 1.000 346 V CB 1.159 32.960 31.823 -0.037 0.000 1.060 346 V HN 1.355 nan 8.190 nan 0.000 0.443 347 S N 1.020 116.701 115.700 -0.032 0.000 2.624 347 S HA 0.189 4.664 4.470 0.008 0.000 0.263 347 S C 1.168 175.745 174.600 -0.038 0.000 1.287 347 S CA 0.410 58.591 58.200 -0.032 0.000 0.990 347 S CB 0.716 63.901 63.200 -0.026 0.000 0.950 347 S HN 0.983 nan 8.310 nan 0.000 0.561 348 T N 1.709 116.242 114.554 -0.035 0.000 2.624 348 T HA -0.210 4.145 4.350 0.008 0.000 0.268 348 T C 1.543 176.220 174.700 -0.039 0.000 1.041 348 T CA 2.002 64.079 62.100 -0.037 0.000 1.159 348 T CB -0.810 68.041 68.868 -0.030 0.000 0.863 348 T HN 0.927 nan 8.240 nan 0.000 0.434 349 D N 0.879 121.258 120.400 -0.034 0.000 2.234 349 D HA -0.096 4.549 4.640 0.008 0.000 0.205 349 D C 1.885 178.158 176.300 -0.045 0.000 0.962 349 D CA 0.907 54.886 54.000 -0.035 0.000 0.855 349 D CB -0.352 40.431 40.800 -0.027 0.000 0.951 349 D HN 0.534 nan 8.370 nan 0.000 0.500 350 E N -0.601 119.571 120.200 -0.047 0.000 2.072 350 E HA -0.139 4.216 4.350 0.008 0.000 0.190 350 E C 2.092 178.645 176.600 -0.080 0.000 0.982 350 E CA 0.474 56.839 56.400 -0.058 0.000 0.803 350 E CB -0.057 29.614 29.700 -0.049 0.000 0.755 350 E HN 0.079 nan 8.360 nan 0.000 0.453 351 M N 0.466 120.021 119.600 -0.074 0.000 2.080 351 M HA -0.078 4.407 4.480 0.008 0.000 0.260 351 M C 2.012 178.253 176.300 -0.099 0.000 1.068 351 M CA 2.266 57.513 55.300 -0.089 0.000 1.109 351 M CB -0.881 31.674 32.600 -0.075 0.000 1.342 351 M HN 0.147 nan 8.290 nan 0.000 0.405 352 G N -0.552 108.202 108.800 -0.076 0.000 2.440 352 G HA2 -0.248 3.717 3.960 0.008 0.000 0.218 352 G HA3 -0.248 3.717 3.960 0.008 0.000 0.218 352 G C 1.305 176.156 174.900 -0.082 0.000 1.154 352 G CA 1.173 46.232 45.100 -0.069 0.000 0.767 352 G HN 0.476 nan 8.290 nan 0.000 0.552 353 D N 0.694 121.042 120.400 -0.086 0.000 2.092 353 D HA -0.105 4.540 4.640 0.008 0.000 0.193 353 D C 2.572 178.778 176.300 -0.157 0.000 0.994 353 D CA 0.711 54.654 54.000 -0.096 0.000 0.828 353 D CB -0.256 40.494 40.800 -0.083 0.000 0.963 353 D HN 0.377 nan 8.370 nan 0.000 0.450 354 I N 0.727 121.165 120.570 -0.220 0.000 2.226 354 I HA -0.230 3.946 4.170 0.008 0.000 0.245 354 I C 2.190 177.996 176.117 -0.519 0.000 1.100 354 I CA 0.506 61.549 61.300 -0.427 0.000 1.374 354 I CB -0.086 37.665 38.000 -0.416 0.000 1.057 354 I HN 0.007 nan 8.210 nan 0.000 0.413 355 I N 1.102 121.510 120.570 -0.270 0.000 2.202 355 I HA -0.221 3.954 4.170 0.008 0.000 0.242 355 I C 2.880 178.961 176.117 -0.060 0.000 1.091 355 I CA 1.641 62.859 61.300 -0.137 0.000 1.368 355 I CB -1.698 36.264 38.000 -0.063 0.000 1.058 355 I HN 0.162 nan 8.210 nan 0.000 0.410 356 A N 0.692 123.473 122.820 -0.064 0.000 1.902 356 A HA -0.229 4.096 4.320 0.008 0.000 0.217 356 A C 2.567 180.149 177.584 -0.004 0.000 1.181 356 A CA 1.615 53.639 52.037 -0.021 0.000 0.623 356 A CB -0.649 18.335 19.000 -0.027 0.000 0.818 356 A HN 0.326 nan 8.150 nan 0.000 0.443 357 R N -1.755 118.718 120.500 -0.044 0.000 2.075 357 R HA -0.136 4.209 4.340 0.008 0.000 0.232 357 R C 1.836 178.224 176.300 0.146 0.000 1.126 357 R CA 1.520 57.627 56.100 0.011 0.000 0.963 357 R CB -0.379 29.903 30.300 -0.030 0.000 0.858 357 R HN 0.563 nan 8.270 nan 0.000 0.435 358 Y N 0.329 120.627 120.300 -0.003 0.000 2.207 358 Y HA -0.162 4.393 4.550 0.008 0.000 0.287 358 Y C 2.395 178.297 175.900 0.003 0.000 1.156 358 Y CA 0.508 58.608 58.100 -0.000 0.000 1.182 358 Y CB -0.811 37.651 38.460 0.003 0.000 0.979 358 Y HN -0.115 nan 8.280 nan 0.000 0.521 359 V N -0.236 119.779 119.914 0.169 0.000 2.307 359 V HA -0.269 3.856 4.120 0.008 0.000 0.245 359 V C 2.596 178.719 176.094 0.048 0.000 1.045 359 V CA 1.603 63.968 62.300 0.108 0.000 1.024 359 V CB -1.394 30.491 31.823 0.105 0.000 0.651 359 V HN 0.379 nan 8.190 nan 0.000 0.449 360 A N -0.453 122.390 122.820 0.039 0.000 1.933 360 A HA -0.231 4.094 4.320 0.008 0.000 0.218 360 A C 2.152 179.731 177.584 -0.008 0.000 1.175 360 A CA 1.865 53.901 52.037 -0.001 0.000 0.628 360 A CB -0.409 18.596 19.000 0.007 0.000 0.814 360 A HN 0.632 nan 8.150 nan 0.000 0.444 361 E N -0.891 119.328 120.200 0.032 0.000 2.371 361 E HA 0.013 4.368 4.350 0.008 0.000 0.194 361 E C 2.016 178.612 176.600 -0.007 0.000 1.012 361 E CA 0.320 56.732 56.400 0.020 0.000 0.860 361 E CB -0.179 29.557 29.700 0.059 0.000 0.811 361 E HN 0.616 nan 8.360 nan 0.000 0.502 362 G N 0.822 109.621 108.800 -0.003 0.000 2.422 362 G HA2 -0.109 3.856 3.960 0.008 0.000 0.218 362 G HA3 -0.109 3.856 3.960 0.008 0.000 0.218 362 G C 0.809 175.679 174.900 -0.050 0.000 1.146 362 G CA 0.700 45.790 45.100 -0.017 0.000 0.769 362 G HN 0.089 nan 8.290 nan 0.000 0.547 363 V N 0.000 119.858 119.914 -0.094 0.000 2.409 363 V HA 0.000 4.125 4.120 0.008 0.000 0.244 363 V CA 0.000 62.226 62.300 -0.123 0.000 1.235 363 V CB 0.000 31.714 31.823 -0.182 0.000 1.184 363 V HN 0.000 nan 8.190 nan 0.000 0.556