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 1z7q_1_O DATA FIRST_RESID 10 DATA SEQUENCE AGYDRHITIF SPEGRLYQVE YAFKATNQTN INSLAVRGKD CTVVISQKKV DATA SEQUENCE PDKLLDPTTV SYIFCISRTI GMVVNGPIPD ARNAALRAKA EAAEFRYKYG DATA SEQUENCE YDMPCDVLAK RMANLSQIYT QRAYMRPLGV ILTFVSVDEE LGPSIYKTDP DATA SEQUENCE AGYYVGYKAT ATGPKQQEIT TNLENHFKKS KIDHINEESW EKVVEFAITH DATA SEQUENCE MIDALGTEFS KNDLEVGVAT KDKFFTLSAE NIEERLVAIA EQD 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.435 177.584 -0.248 0.000 1.274 10 A CA 0.000 51.898 52.037 -0.231 0.000 0.836 10 A CB 0.000 18.928 19.000 -0.121 0.000 0.831 11 G N -0.500 108.123 108.800 -0.295 0.000 4.142 11 G HA2 0.459 4.419 3.960 -0.000 0.000 0.310 11 G HA3 0.459 4.419 3.960 -0.000 0.000 0.310 11 G C 0.207 174.987 174.900 -0.200 0.000 1.384 11 G CA -0.167 44.803 45.100 -0.217 0.000 0.838 11 G HN 0.231 nan 8.290 nan 0.000 0.512 12 Y N 1.085 121.379 120.300 -0.010 0.000 2.163 12 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 12 Y C 2.351 178.246 175.900 -0.008 0.000 1.136 12 Y CA 1.640 59.760 58.100 0.034 0.000 1.147 12 Y CB 0.151 38.649 38.460 0.063 0.000 0.987 12 Y HN 0.506 nan 8.280 nan 0.000 0.509 13 D N -0.420 120.077 120.400 0.162 0.000 2.323 13 D HA -0.026 4.614 4.640 -0.000 0.000 0.239 13 D C 1.300 177.590 176.300 -0.017 0.000 1.129 13 D CA 0.224 54.257 54.000 0.055 0.000 0.865 13 D CB -0.073 40.743 40.800 0.026 0.000 0.913 13 D HN 0.203 nan 8.370 nan 0.000 0.517 14 R N -0.141 120.243 120.500 -0.193 0.000 2.191 14 R HA 0.094 4.434 4.340 -0.000 0.000 0.196 14 R C 0.284 176.385 176.300 -0.332 0.000 0.991 14 R CA 0.333 56.242 56.100 -0.317 0.000 1.075 14 R CB -0.200 29.761 30.300 -0.565 0.000 1.040 14 R HN 0.366 nan 8.270 nan 0.000 0.526 15 H N 1.037 120.133 119.070 0.042 0.000 2.489 15 H HA 0.238 4.794 4.556 -0.000 0.000 0.322 15 H C 1.335 176.663 175.328 -0.000 0.000 1.091 15 H CA -0.336 55.723 56.048 0.019 0.000 1.291 15 H CB 1.473 31.241 29.762 0.010 0.000 1.436 15 H HN -0.058 nan 8.280 nan 0.000 0.480 16 I N 0.992 121.616 120.570 0.089 0.000 3.334 16 I HA -0.116 4.054 4.170 -0.000 0.000 0.282 16 I C 0.800 176.889 176.117 -0.047 0.000 1.313 16 I CA 0.801 62.109 61.300 0.013 0.000 1.396 16 I CB -0.176 37.834 38.000 0.016 0.000 1.054 16 I HN 0.426 nan 8.210 nan 0.000 0.495 17 T N 0.025 114.563 114.554 -0.026 0.000 3.004 17 T HA 0.344 4.694 4.350 -0.000 0.000 0.266 17 T C 0.465 175.071 174.700 -0.157 0.000 0.986 17 T CA -0.049 61.983 62.100 -0.113 0.000 0.902 17 T CB 0.422 69.252 68.868 -0.063 0.000 1.118 17 T HN -0.089 nan 8.240 nan 0.000 0.522 18 I N 2.008 122.552 120.570 -0.044 0.000 2.331 18 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 18 I C -0.533 175.593 176.117 0.015 0.000 0.998 18 I CA -1.045 60.267 61.300 0.020 0.000 1.267 18 I CB 0.389 38.496 38.000 0.179 0.000 1.386 18 I HN 0.006 nan 8.210 nan 0.000 0.476 19 F N 4.420 124.427 119.950 0.094 0.000 2.443 19 F HA 0.303 4.830 4.527 -0.000 0.000 0.353 19 F C 1.153 176.989 175.800 0.060 0.000 1.101 19 F CA -0.276 57.752 58.000 0.046 0.000 1.226 19 F CB 0.864 39.874 39.000 0.017 0.000 1.140 19 F HN 0.538 nan 8.300 nan 0.000 0.557 20 S N 3.534 119.360 115.700 0.210 0.000 2.632 20 S HA 0.314 4.784 4.470 -0.000 0.000 0.267 20 S C -1.916 172.678 174.600 -0.010 0.000 1.276 20 S CA -1.150 57.016 58.200 -0.058 0.000 0.998 20 S CB 1.155 64.306 63.200 -0.081 0.000 0.953 20 S HN 0.401 nan 8.310 nan 0.000 0.547 21 P HA -0.100 nan 4.420 nan 0.000 0.221 21 P C 0.090 177.365 177.300 -0.041 0.000 1.141 21 P CA 1.281 64.368 63.100 -0.021 0.000 0.794 21 P CB -0.068 31.621 31.700 -0.019 0.000 0.764 22 E N -1.427 118.743 120.200 -0.051 0.000 2.815 22 E HA 0.311 4.661 4.350 -0.000 0.000 0.211 22 E C 0.458 177.004 176.600 -0.090 0.000 1.004 22 E CA -0.322 56.038 56.400 -0.066 0.000 1.173 22 E CB -0.204 29.467 29.700 -0.047 0.000 1.163 22 E HN 0.004 nan 8.360 nan 0.000 0.449 23 G N 2.289 111.029 108.800 -0.099 0.000 2.412 23 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.297 23 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.297 23 G C 0.921 175.860 174.900 0.065 0.000 0.965 23 G CA 0.380 45.406 45.100 -0.122 0.000 1.134 23 G HN 0.203 nan 8.290 nan 0.000 0.511 24 R N -0.342 120.172 120.500 0.023 0.000 2.103 24 R HA 0.231 4.571 4.340 -0.000 0.000 0.212 24 R C 1.726 177.845 176.300 -0.301 0.000 1.107 24 R CA 0.685 56.613 56.100 -0.288 0.000 1.025 24 R CB -0.384 29.424 30.300 -0.820 0.000 0.929 24 R HN 0.949 nan 8.270 nan 0.000 0.456 25 L N 1.870 122.977 121.223 -0.192 0.000 3.573 25 L HA -0.222 4.118 4.340 -0.000 0.000 0.578 25 L C 0.284 177.007 176.870 -0.245 0.000 1.299 25 L CA -0.189 54.546 54.840 -0.175 0.000 0.914 25 L CB -1.856 40.089 42.059 -0.190 0.000 1.563 25 L HN 0.214 nan 8.230 nan 0.000 0.860 26 Y N -0.789 119.378 120.300 -0.222 0.000 2.256 26 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 26 Y C 2.554 178.111 175.900 -0.571 0.000 1.155 26 Y CA 1.648 59.472 58.100 -0.460 0.000 1.203 26 Y CB -0.116 37.948 38.460 -0.660 0.000 0.980 26 Y HN 0.494 nan 8.280 nan 0.000 0.530 27 Q N 0.023 119.698 119.800 -0.208 0.000 2.152 27 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 27 Q C 2.456 178.467 176.000 0.018 0.000 0.985 27 Q CA 1.514 57.268 55.803 -0.082 0.000 0.863 27 Q CB -0.588 28.149 28.738 -0.002 0.000 0.904 27 Q HN 0.432 nan 8.270 nan 0.000 0.422 28 V N 0.622 120.537 119.914 0.000 0.000 2.379 28 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 28 V C 2.133 178.346 176.094 0.198 0.000 1.044 28 V CA 1.591 63.954 62.300 0.104 0.000 1.036 28 V CB -0.418 31.444 31.823 0.065 0.000 0.664 28 V HN 0.351 nan 8.190 nan 0.000 0.453 29 E N -0.541 119.673 120.200 0.023 0.000 2.031 29 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 29 E C 2.280 179.063 176.600 0.305 0.000 0.994 29 E CA 1.703 58.123 56.400 0.034 0.000 0.800 29 E CB -0.237 29.409 29.700 -0.090 0.000 0.752 29 E HN 0.613 nan 8.360 nan 0.000 0.447 30 Y N 0.478 120.891 120.300 0.189 0.000 2.256 30 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 30 Y C 2.352 178.364 175.900 0.187 0.000 1.155 30 Y CA 0.609 58.809 58.100 0.167 0.000 1.203 30 Y CB -1.313 37.223 38.460 0.127 0.000 0.980 30 Y HN 0.060 nan 8.280 nan 0.000 0.530 31 A N 0.202 123.244 122.820 0.370 0.000 1.940 31 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 31 A C 2.102 179.804 177.584 0.196 0.000 1.190 31 A CA 2.094 54.274 52.037 0.239 0.000 0.647 31 A CB -1.384 17.734 19.000 0.198 0.000 0.821 31 A HN 0.338 nan 8.150 nan 0.000 0.457 32 F N -0.036 119.972 119.950 0.097 0.000 2.069 32 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 32 F C 2.223 178.055 175.800 0.054 0.000 1.113 32 F CA 2.063 60.103 58.000 0.067 0.000 1.214 32 F CB -0.623 38.413 39.000 0.060 0.000 0.978 32 F HN 0.061 nan 8.300 nan 0.000 0.474 33 K N 0.366 120.921 120.400 0.259 0.000 2.173 33 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 33 K C 2.082 178.726 176.600 0.073 0.000 1.046 33 K CA 1.246 57.615 56.287 0.136 0.000 0.929 33 K CB -0.971 31.588 32.500 0.099 0.000 0.720 33 K HN 0.273 nan 8.250 nan 0.000 0.453 34 A N 0.309 123.170 122.820 0.068 0.000 2.066 34 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 34 A C 2.040 179.616 177.584 -0.013 0.000 1.157 34 A CA 1.731 53.782 52.037 0.023 0.000 0.670 34 A CB -0.881 18.136 19.000 0.028 0.000 0.804 34 A HN 0.473 nan 8.150 nan 0.000 0.453 35 T N -3.388 111.152 114.554 -0.023 0.000 3.160 35 T HA 0.026 4.376 4.350 -0.000 0.000 0.257 35 T C 1.279 175.953 174.700 -0.044 0.000 1.147 35 T CA 1.090 63.149 62.100 -0.068 0.000 1.064 35 T CB -0.247 68.549 68.868 -0.120 0.000 0.949 35 T HN 0.316 nan 8.240 nan 0.000 0.526 36 N N 1.274 119.968 118.700 -0.010 0.000 2.463 36 N HA 0.111 4.851 4.740 -0.000 0.000 0.183 36 N C 1.434 176.935 175.510 -0.015 0.000 1.064 36 N CA 0.299 53.344 53.050 -0.007 0.000 0.879 36 N CB 0.031 38.529 38.487 0.019 0.000 1.148 36 N HN 0.537 nan 8.380 nan 0.000 0.451 37 Q N 0.535 120.328 119.800 -0.012 0.000 2.576 37 Q HA -0.033 4.307 4.340 -0.000 0.000 0.219 37 Q C 1.353 177.340 176.000 -0.021 0.000 0.976 37 Q CA 0.744 56.540 55.803 -0.011 0.000 0.977 37 Q CB -0.262 28.472 28.738 -0.006 0.000 0.988 37 Q HN 0.451 nan 8.270 nan 0.000 0.555 38 T N -2.750 111.778 114.554 -0.042 0.000 2.852 38 T HA -0.142 4.208 4.350 -0.000 0.000 0.256 38 T C 0.921 175.606 174.700 -0.025 0.000 1.038 38 T CA 0.696 62.754 62.100 -0.070 0.000 1.141 38 T CB -0.167 68.615 68.868 -0.142 0.000 0.869 38 T HN 0.571 nan 8.240 nan 0.000 0.439 39 N N 0.527 119.217 118.700 -0.017 0.000 2.783 39 N HA -0.126 4.614 4.740 -0.000 0.000 0.247 39 N C -1.251 174.269 175.510 0.016 0.000 1.089 39 N CA -0.076 52.977 53.050 0.005 0.000 0.690 39 N CB -0.808 37.689 38.487 0.016 0.000 0.991 39 N HN 0.418 nan 8.380 nan 0.000 0.552 40 I N 0.769 121.338 120.570 -0.000 0.000 2.582 40 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 40 I C -0.206 175.903 176.117 -0.013 0.000 1.066 40 I CA -0.521 60.786 61.300 0.012 0.000 1.053 40 I CB 1.759 39.784 38.000 0.042 0.000 1.241 40 I HN 0.083 nan 8.210 nan 0.000 0.421 41 N N 3.540 122.234 118.700 -0.010 0.000 2.417 41 N HA 0.596 5.336 4.740 -0.000 0.000 0.300 41 N C -0.684 174.801 175.510 -0.041 0.000 1.102 41 N CA -0.306 52.730 53.050 -0.023 0.000 0.886 41 N CB 2.526 41.010 38.487 -0.006 0.000 1.203 41 N HN 0.668 nan 8.380 nan 0.000 0.496 42 S N 0.409 116.079 115.700 -0.050 0.000 2.572 42 S HA 0.640 5.110 4.470 -0.000 0.000 0.274 42 S C -1.051 173.511 174.600 -0.062 0.000 1.150 42 S CA -0.923 57.244 58.200 -0.056 0.000 0.944 42 S CB 0.983 64.152 63.200 -0.053 0.000 1.071 42 S HN 0.423 nan 8.310 nan 0.000 0.479 43 L N 0.165 121.359 121.223 -0.049 0.000 2.388 43 L HA 1.099 5.439 4.340 -0.000 0.000 0.264 43 L C -0.571 176.289 176.870 -0.017 0.000 0.998 43 L CA -1.173 53.641 54.840 -0.045 0.000 0.817 43 L CB 1.347 43.394 42.059 -0.021 0.000 1.338 43 L HN 1.041 nan 8.230 nan 0.000 0.414 44 A N 2.287 125.096 122.820 -0.019 0.000 2.374 44 A HA 0.902 5.222 4.320 -0.000 0.000 0.305 44 A C -0.711 176.898 177.584 0.043 0.000 1.053 44 A CA -0.183 51.866 52.037 0.020 0.000 0.726 44 A CB 1.696 20.700 19.000 0.007 0.000 1.229 44 A HN 1.729 nan 8.150 nan 0.000 0.431 45 V N 0.168 120.138 119.914 0.094 0.000 2.914 45 V HA 0.891 5.011 4.120 -0.000 0.000 0.314 45 V C -0.440 175.719 176.094 0.109 0.000 1.084 45 V CA -1.164 61.209 62.300 0.120 0.000 0.963 45 V CB 1.729 33.673 31.823 0.203 0.000 1.025 45 V HN 1.088 nan 8.190 nan 0.000 0.432 46 R N 2.370 122.936 120.500 0.110 0.000 2.460 46 R HA 0.831 5.171 4.340 -0.000 0.000 0.303 46 R C 0.352 176.697 176.300 0.074 0.000 0.968 46 R CA -0.165 55.997 56.100 0.103 0.000 0.889 46 R CB 1.680 32.044 30.300 0.106 0.000 1.123 46 R HN 0.981 nan 8.270 nan 0.000 0.455 47 G N 1.440 110.279 108.800 0.065 0.000 2.783 47 G HA2 0.088 4.048 3.960 -0.000 0.000 0.182 47 G HA3 0.088 4.048 3.960 -0.000 0.000 0.182 47 G C 0.071 174.975 174.900 0.006 0.000 1.516 47 G CA -0.616 44.489 45.100 0.007 0.000 1.079 47 G HN 0.579 nan 8.290 nan 0.000 0.573 48 K N -0.521 119.876 120.400 -0.005 0.000 2.380 48 K HA 0.148 4.468 4.320 -0.000 0.000 0.198 48 K C -0.235 176.406 176.600 0.070 0.000 1.070 48 K CA 0.796 57.096 56.287 0.022 0.000 1.040 48 K CB 0.594 33.066 32.500 -0.047 0.000 0.903 48 K HN 0.591 nan 8.250 nan 0.000 0.549 49 D N -0.442 120.006 120.400 0.079 0.000 3.285 49 D HA 0.054 4.694 4.640 -0.000 0.000 0.314 49 D C -0.463 175.908 176.300 0.118 0.000 1.601 49 D CA -0.689 53.366 54.000 0.091 0.000 0.772 49 D CB -0.621 40.226 40.800 0.078 0.000 1.312 49 D HN 0.098 nan 8.370 nan 0.000 0.550 50 C N -1.352 118.026 119.300 0.130 0.000 3.275 50 C HA 0.926 5.386 4.460 -0.000 0.000 0.340 50 C C -1.408 173.674 174.990 0.154 0.000 1.366 50 C CA -0.322 58.796 59.018 0.167 0.000 1.227 50 C CB 1.533 29.414 27.740 0.234 0.000 1.512 50 C HN 0.222 nan 8.230 nan 0.000 0.461 51 T N 1.501 116.160 114.554 0.174 0.000 3.032 51 T HA 0.666 5.016 4.350 -0.000 0.000 0.312 51 T C -1.131 173.668 174.700 0.164 0.000 1.078 51 T CA -0.392 61.800 62.100 0.153 0.000 1.028 51 T CB 1.620 70.573 68.868 0.140 0.000 1.091 51 T HN 1.101 nan 8.240 nan 0.000 0.457 52 V N 2.942 122.938 119.914 0.137 0.000 2.709 52 V HA 0.790 4.910 4.120 -0.000 0.000 0.308 52 V C -0.242 175.907 176.094 0.091 0.000 1.062 52 V CA -1.002 61.367 62.300 0.115 0.000 0.901 52 V CB 1.903 33.800 31.823 0.123 0.000 1.003 52 V HN 0.841 nan 8.190 nan 0.000 0.425 53 V N 2.191 122.146 119.914 0.068 0.000 2.628 53 V HA 0.819 4.939 4.120 -0.000 0.000 0.306 53 V C -0.792 175.303 176.094 0.001 0.000 1.045 53 V CA -0.671 61.651 62.300 0.037 0.000 0.905 53 V CB 1.699 33.547 31.823 0.042 0.000 0.997 53 V HN 0.600 nan 8.190 nan 0.000 0.436 54 I N 3.051 123.611 120.570 -0.017 0.000 2.603 54 I HA 0.859 5.029 4.170 -0.000 0.000 0.300 54 I C 0.100 176.170 176.117 -0.077 0.000 1.017 54 I CA 0.180 61.445 61.300 -0.058 0.000 1.098 54 I CB 2.074 40.040 38.000 -0.056 0.000 1.279 54 I HN 1.006 nan 8.210 nan 0.000 0.437 55 S N 3.787 119.417 115.700 -0.116 0.000 2.560 55 S HA 0.435 4.905 4.470 -0.000 0.000 0.283 55 S C -1.570 172.938 174.600 -0.153 0.000 1.141 55 S CA -0.837 57.303 58.200 -0.101 0.000 0.902 55 S CB 0.930 64.103 63.200 -0.046 0.000 1.104 55 S HN 0.523 nan 8.310 nan 0.000 0.454 56 Q N 2.634 122.349 119.800 -0.141 0.000 2.340 56 Q HA 0.362 4.701 4.340 -0.000 0.000 0.249 56 Q C -0.370 175.584 176.000 -0.076 0.000 0.957 56 Q CA -0.405 55.300 55.803 -0.163 0.000 0.882 56 Q CB 0.866 29.551 28.738 -0.089 0.000 1.235 56 Q HN 0.490 nan 8.270 nan 0.000 0.439 57 K N 2.551 122.900 120.400 -0.085 0.000 2.602 57 K HA 0.164 4.484 4.320 -0.000 0.000 0.201 57 K C -0.963 175.619 176.600 -0.031 0.000 1.070 57 K CA -0.227 56.018 56.287 -0.070 0.000 1.026 57 K CB 0.254 32.693 32.500 -0.101 0.000 1.534 57 K HN 0.390 nan 8.250 nan 0.000 0.560 58 K N 1.937 122.339 120.400 0.003 0.000 2.316 58 K HA 0.163 4.483 4.320 -0.000 0.000 0.289 58 K C -0.594 176.010 176.600 0.005 0.000 1.070 58 K CA -0.356 55.943 56.287 0.020 0.000 0.928 58 K CB 1.617 34.142 32.500 0.042 0.000 1.039 58 K HN 0.106 nan 8.250 nan 0.000 0.480 59 V N 6.221 126.134 119.914 -0.002 0.000 2.250 59 V HA 0.130 4.250 4.120 -0.000 0.000 0.268 59 V C -1.534 174.561 176.094 0.002 0.000 1.043 59 V CA -1.181 61.113 62.300 -0.009 0.000 0.814 59 V CB 0.867 32.675 31.823 -0.024 0.000 1.072 59 V HN 0.765 nan 8.190 nan 0.000 0.451 60 P HA 0.253 nan 4.420 nan 0.000 0.246 60 P C -0.532 176.772 177.300 0.007 0.000 1.686 60 P CA 0.427 63.533 63.100 0.010 0.000 0.867 60 P CB 0.360 32.070 31.700 0.016 0.000 1.733 61 D N 0.435 120.837 120.400 0.003 0.000 2.804 61 D HA 0.062 4.702 4.640 -0.000 0.000 0.209 61 D C 0.501 176.801 176.300 -0.001 0.000 1.314 61 D CA -0.384 53.617 54.000 0.002 0.000 0.894 61 D CB 1.728 42.530 40.800 0.003 0.000 1.615 61 D HN -0.189 nan 8.370 nan 0.000 0.571 62 K N 2.146 122.546 120.400 -0.001 0.000 2.515 62 K HA 0.053 4.373 4.320 -0.000 0.000 0.196 62 K C 1.646 178.244 176.600 -0.003 0.000 1.038 62 K CA 0.554 56.840 56.287 -0.002 0.000 0.967 62 K CB 0.658 33.157 32.500 -0.001 0.000 0.780 62 K HN 0.402 nan 8.250 nan 0.000 0.483 63 L N 0.420 121.642 121.223 -0.002 0.000 2.253 63 L HA 0.075 4.415 4.340 -0.000 0.000 0.205 63 L C 0.696 177.563 176.870 -0.005 0.000 1.078 63 L CA 0.039 54.877 54.840 -0.003 0.000 0.805 63 L CB 0.052 42.111 42.059 -0.000 0.000 0.963 63 L HN 0.099 nan 8.230 nan 0.000 0.459 64 L N 1.671 122.890 121.223 -0.007 0.000 2.513 64 L HA -0.044 4.296 4.340 -0.000 0.000 0.272 64 L C -0.005 176.855 176.870 -0.017 0.000 1.187 64 L CA -0.158 54.675 54.840 -0.012 0.000 0.895 64 L CB 0.061 42.111 42.059 -0.014 0.000 1.147 64 L HN 0.115 nan 8.230 nan 0.000 0.483 65 D N 5.495 125.884 120.400 -0.018 0.000 2.365 65 D HA 0.173 4.813 4.640 -0.000 0.000 0.237 65 D C -1.656 174.624 176.300 -0.034 0.000 1.190 65 D CA -1.920 52.067 54.000 -0.021 0.000 0.867 65 D CB 1.329 42.119 40.800 -0.017 0.000 1.050 65 D HN 0.164 nan 8.370 nan 0.000 0.491 66 P HA -0.212 nan 4.420 nan 0.000 0.218 66 P C 1.168 178.425 177.300 -0.071 0.000 1.147 66 P CA 1.269 64.333 63.100 -0.059 0.000 0.827 66 P CB 0.153 31.823 31.700 -0.051 0.000 0.778 67 T N -1.299 113.222 114.554 -0.054 0.000 2.721 67 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 67 T C 1.360 176.020 174.700 -0.068 0.000 1.038 67 T CA 2.008 64.075 62.100 -0.055 0.000 1.145 67 T CB -1.114 67.733 68.868 -0.036 0.000 0.858 67 T HN 0.335 nan 8.240 nan 0.000 0.459 68 T N 0.257 114.774 114.554 -0.061 0.000 3.327 68 T HA 0.413 4.763 4.350 -0.000 0.000 0.241 68 T C -0.098 174.540 174.700 -0.103 0.000 0.907 68 T CA -0.498 61.564 62.100 -0.063 0.000 0.931 68 T CB -0.499 68.350 68.868 -0.032 0.000 1.112 68 T HN 0.056 nan 8.240 nan 0.000 0.589 69 V N 0.972 120.792 119.914 -0.157 0.000 2.464 69 V HA 0.508 4.628 4.120 -0.000 0.000 0.255 69 V C -0.004 175.859 176.094 -0.385 0.000 0.946 69 V CA -0.723 61.431 62.300 -0.243 0.000 0.988 69 V CB 0.234 31.951 31.823 -0.177 0.000 1.210 69 V HN 0.601 nan 8.190 nan 0.000 0.523 70 S N 0.868 116.282 115.700 -0.476 0.000 2.638 70 S HA 0.789 5.259 4.470 -0.000 0.000 0.302 70 S C -0.773 173.333 174.600 -0.823 0.000 1.096 70 S CA -0.283 57.575 58.200 -0.570 0.000 0.953 70 S CB 1.959 64.918 63.200 -0.403 0.000 1.107 70 S HN 0.365 nan 8.310 nan 0.000 0.503 71 Y N 1.452 121.528 120.300 -0.373 0.000 2.715 71 Y HA 0.549 5.099 4.550 -0.000 0.000 0.255 71 Y C -0.386 175.219 175.900 -0.492 0.000 1.139 71 Y CA -0.567 57.293 58.100 -0.399 0.000 1.151 71 Y CB 0.363 38.726 38.460 -0.161 0.000 1.201 71 Y HN 0.413 nan 8.280 nan 0.000 0.556 72 I N 1.000 121.227 120.570 -0.572 0.000 2.512 72 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 72 I C -1.257 174.613 176.117 -0.412 0.000 1.069 72 I CA -0.627 60.484 61.300 -0.316 0.000 1.056 72 I CB 1.496 39.448 38.000 -0.080 0.000 1.229 72 I HN -0.210 nan 8.210 nan 0.000 0.429 73 F N 3.779 123.778 119.950 0.081 0.000 2.594 73 F HA 0.526 5.053 4.527 -0.000 0.000 0.335 73 F C 0.084 175.954 175.800 0.117 0.000 1.058 73 F CA -1.467 56.589 58.000 0.094 0.000 0.981 73 F CB 0.879 39.914 39.000 0.059 0.000 1.289 73 F HN 0.226 nan 8.300 nan 0.000 0.490 74 C N 3.659 123.171 119.300 0.353 0.000 2.176 74 C HA 0.342 4.802 4.460 -0.000 0.000 0.329 74 C C 1.872 176.951 174.990 0.147 0.000 1.113 74 C CA -0.766 58.410 59.018 0.262 0.000 1.562 74 C CB -1.550 26.398 27.740 0.347 0.000 2.040 74 C HN 0.562 nan 8.230 nan 0.000 0.460 75 I N 2.428 123.038 120.570 0.067 0.000 2.076 75 I HA -0.081 4.089 4.170 -0.000 0.000 0.237 75 I C 1.560 177.706 176.117 0.049 0.000 1.059 75 I CA 1.647 62.981 61.300 0.056 0.000 1.317 75 I CB -1.393 36.642 38.000 0.060 0.000 1.037 75 I HN 0.708 nan 8.210 nan 0.000 0.398 76 S N -0.001 115.719 115.700 0.033 0.000 2.704 76 S HA 0.463 4.933 4.470 -0.000 0.000 0.296 76 S C 0.402 175.053 174.600 0.085 0.000 1.138 76 S CA -0.831 57.398 58.200 0.048 0.000 0.875 76 S CB 2.291 65.502 63.200 0.018 0.000 1.151 76 S HN 0.240 nan 8.310 nan 0.000 0.500 77 R N 0.388 120.942 120.500 0.090 0.000 2.514 77 R HA 0.073 4.413 4.340 -0.000 0.000 0.216 77 R C 0.795 177.170 176.300 0.124 0.000 1.295 77 R CA 1.284 57.453 56.100 0.114 0.000 1.246 77 R CB -1.115 29.236 30.300 0.084 0.000 1.057 77 R HN 0.913 nan 8.270 nan 0.000 0.490 78 T N -4.686 109.940 114.554 0.120 0.000 3.245 78 T HA 0.219 4.569 4.350 -0.000 0.000 0.261 78 T C 0.395 175.140 174.700 0.075 0.000 0.842 78 T CA -0.453 61.719 62.100 0.120 0.000 0.858 78 T CB -0.024 68.888 68.868 0.074 0.000 1.262 78 T HN 0.017 nan 8.240 nan 0.000 0.587 79 I N 2.059 122.611 120.570 -0.030 0.000 2.460 79 I HA 0.725 4.895 4.170 -0.000 0.000 0.298 79 I C 0.506 176.292 176.117 -0.552 0.000 0.989 79 I CA -1.147 60.047 61.300 -0.177 0.000 1.173 79 I CB 1.863 39.825 38.000 -0.063 0.000 1.338 79 I HN 0.375 nan 8.210 nan 0.000 0.456 80 G N 5.399 113.607 108.800 -0.986 0.000 2.533 80 G HA2 0.759 4.719 3.960 -0.000 0.000 0.304 80 G HA3 0.759 4.719 3.960 -0.000 0.000 0.304 80 G C -1.335 173.280 174.900 -0.476 0.000 1.263 80 G CA -0.629 43.571 45.100 -1.501 0.000 0.964 80 G HN 0.539 nan 8.290 nan 0.000 0.479 81 M N 1.491 120.974 119.600 -0.195 0.000 2.501 81 M HA 0.672 5.152 4.480 -0.000 0.000 0.293 81 M C -1.841 174.464 176.300 0.007 0.000 1.192 81 M CA -0.948 54.278 55.300 -0.122 0.000 0.886 81 M CB 2.437 34.946 32.600 -0.153 0.000 1.710 81 M HN 0.569 nan 8.290 nan 0.000 0.457 82 V N 4.915 124.786 119.914 -0.072 0.000 2.735 82 V HA 0.830 4.950 4.120 -0.000 0.000 0.310 82 V C -1.632 174.440 176.094 -0.036 0.000 1.061 82 V CA -0.363 61.929 62.300 -0.012 0.000 0.913 82 V CB 2.273 34.079 31.823 -0.027 0.000 1.005 82 V HN 0.737 nan 8.190 nan 0.000 0.428 83 V N 5.066 125.001 119.914 0.034 0.000 2.588 83 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 83 V C -0.230 175.790 176.094 -0.124 0.000 1.042 83 V CA -0.705 61.582 62.300 -0.022 0.000 0.877 83 V CB 1.900 33.770 31.823 0.079 0.000 0.996 83 V HN 0.923 nan 8.190 nan 0.000 0.425 84 N N 2.960 121.577 118.700 -0.138 0.000 3.301 84 N HA 0.621 5.360 4.740 -0.000 0.000 0.289 84 N C 0.124 175.523 175.510 -0.185 0.000 1.343 84 N CA 0.196 53.145 53.050 -0.169 0.000 1.136 84 N CB 0.868 39.286 38.487 -0.116 0.000 1.402 84 N HN 1.045 nan 8.380 nan 0.000 0.516 85 G N 0.175 108.819 108.800 -0.259 0.000 2.495 85 G HA2 0.293 4.253 3.960 -0.000 0.000 0.294 85 G HA3 0.293 4.253 3.960 -0.000 0.000 0.294 85 G C -3.064 171.693 174.900 -0.239 0.000 1.397 85 G CA -0.961 44.019 45.100 -0.201 0.000 0.790 85 G HN -0.082 nan 8.290 nan 0.000 0.486 86 P HA 0.049 nan 4.420 nan 0.000 0.261 86 P C 1.048 178.354 177.300 0.009 0.000 1.165 86 P CA -0.212 62.858 63.100 -0.051 0.000 0.759 86 P CB 0.706 32.399 31.700 -0.012 0.000 0.772 87 I N 7.527 128.166 120.570 0.115 0.000 2.423 87 I HA -0.134 4.036 4.170 -0.000 0.000 0.254 87 I C -0.874 175.339 176.117 0.159 0.000 1.151 87 I CA 1.496 62.948 61.300 0.253 0.000 1.421 87 I CB -1.031 37.167 38.000 0.330 0.000 1.079 87 I HN 0.423 nan 8.210 nan 0.000 0.431 88 P HA -0.123 nan 4.420 nan 0.000 0.213 88 P C 1.154 178.483 177.300 0.049 0.000 1.170 88 P CA 1.612 64.752 63.100 0.066 0.000 0.889 88 P CB -0.049 31.680 31.700 0.048 0.000 0.782 89 D N 0.169 120.593 120.400 0.039 0.000 2.104 89 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 89 D C 2.233 178.546 176.300 0.023 0.000 0.994 89 D CA 1.818 55.836 54.000 0.031 0.000 0.830 89 D CB -0.884 39.929 40.800 0.022 0.000 0.959 89 D HN 0.081 nan 8.370 nan 0.000 0.452 90 A N 0.346 123.184 122.820 0.029 0.000 1.933 90 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 90 A C 2.117 179.660 177.584 -0.069 0.000 1.175 90 A CA 1.286 53.336 52.037 0.021 0.000 0.628 90 A CB -0.428 18.645 19.000 0.122 0.000 0.814 90 A HN 0.110 nan 8.150 nan 0.000 0.444 91 R N -0.532 119.962 120.500 -0.011 0.000 2.152 91 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 91 R C 2.136 178.363 176.300 -0.123 0.000 1.117 91 R CA 1.336 57.373 56.100 -0.105 0.000 0.981 91 R CB -0.318 30.003 30.300 0.036 0.000 0.870 91 R HN 0.709 nan 8.270 nan 0.000 0.451 92 N N 0.936 119.606 118.700 -0.050 0.000 2.048 92 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 92 N C 1.651 177.141 175.510 -0.035 0.000 1.061 92 N CA 2.122 55.161 53.050 -0.019 0.000 0.849 92 N CB -0.543 37.963 38.487 0.030 0.000 1.044 92 N HN 0.096 nan 8.380 nan 0.000 0.429 93 A N 0.612 123.426 122.820 -0.011 0.000 1.929 93 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 93 A C 2.423 179.966 177.584 -0.068 0.000 1.211 93 A CA 3.017 55.048 52.037 -0.009 0.000 0.657 93 A CB -1.678 17.320 19.000 -0.003 0.000 0.827 93 A HN 0.632 nan 8.150 nan 0.000 0.462 94 A N -1.168 121.527 122.820 -0.209 0.000 1.948 94 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 94 A C 2.146 179.611 177.584 -0.199 0.000 1.177 94 A CA 1.953 53.781 52.037 -0.349 0.000 0.636 94 A CB -0.516 17.925 19.000 -0.932 0.000 0.815 94 A HN 0.779 nan 8.150 nan 0.000 0.449 95 L N -0.829 120.306 121.223 -0.146 0.000 2.068 95 L HA 0.011 4.351 4.340 -0.000 0.000 0.204 95 L C 2.344 179.197 176.870 -0.029 0.000 1.076 95 L CA 2.193 56.989 54.840 -0.074 0.000 0.753 95 L CB -0.732 41.295 42.059 -0.054 0.000 0.910 95 L HN 0.354 nan 8.230 nan 0.000 0.439 96 R N 0.491 120.986 120.500 -0.008 0.000 2.097 96 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 96 R C 2.183 178.485 176.300 0.003 0.000 1.135 96 R CA 2.174 58.282 56.100 0.014 0.000 0.934 96 R CB -1.265 29.061 30.300 0.043 0.000 0.846 96 R HN 0.467 nan 8.270 nan 0.000 0.431 97 A N 0.756 123.578 122.820 0.004 0.000 1.908 97 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 97 A C 2.173 179.758 177.584 0.001 0.000 1.181 97 A CA 1.975 54.014 52.037 0.003 0.000 0.627 97 A CB -0.686 18.363 19.000 0.082 0.000 0.818 97 A HN 0.472 nan 8.150 nan 0.000 0.445 98 K N -0.607 119.794 120.400 0.002 0.000 2.281 98 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 98 K C 1.816 178.420 176.600 0.007 0.000 1.046 98 K CA 1.188 57.477 56.287 0.004 0.000 0.938 98 K CB -0.223 32.269 32.500 -0.012 0.000 0.737 98 K HN 0.456 nan 8.250 nan 0.000 0.458 99 A N 0.347 123.170 122.820 0.005 0.000 2.014 99 A HA 0.024 4.344 4.320 -0.000 0.000 0.210 99 A C 1.672 179.272 177.584 0.026 0.000 1.188 99 A CA 0.228 52.272 52.037 0.012 0.000 0.731 99 A CB -0.061 18.943 19.000 0.006 0.000 0.858 99 A HN 0.192 nan 8.150 nan 0.000 0.464 100 E N 0.729 120.941 120.200 0.020 0.000 2.118 100 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 100 E C 2.259 178.900 176.600 0.068 0.000 0.992 100 E CA 1.230 57.653 56.400 0.038 0.000 0.804 100 E CB -0.550 29.145 29.700 -0.008 0.000 0.741 100 E HN 0.557 nan 8.360 nan 0.000 0.458 101 A N 1.796 124.628 122.820 0.020 0.000 1.834 101 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 101 A C 2.506 180.150 177.584 0.099 0.000 1.203 101 A CA 2.688 54.735 52.037 0.016 0.000 0.621 101 A CB -1.090 17.904 19.000 -0.010 0.000 0.841 101 A HN 0.295 nan 8.150 nan 0.000 0.446 102 A N -0.438 122.427 122.820 0.075 0.000 1.896 102 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 102 A C 2.083 179.744 177.584 0.128 0.000 1.206 102 A CA 2.498 54.586 52.037 0.085 0.000 0.647 102 A CB -0.852 18.172 19.000 0.040 0.000 0.828 102 A HN 0.747 nan 8.150 nan 0.000 0.455 103 E N -1.620 118.651 120.200 0.118 0.000 2.077 103 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 103 E C 1.779 178.508 176.600 0.215 0.000 0.989 103 E CA 1.323 57.806 56.400 0.140 0.000 0.800 103 E CB -0.311 29.445 29.700 0.093 0.000 0.746 103 E HN 0.587 nan 8.360 nan 0.000 0.452 104 F N 1.792 121.798 119.950 0.094 0.000 2.046 104 F HA -0.242 4.284 4.527 -0.000 0.000 0.297 104 F C 2.449 178.335 175.800 0.143 0.000 1.123 104 F CA 2.211 60.307 58.000 0.160 0.000 1.199 104 F CB -0.527 38.489 39.000 0.027 0.000 0.972 104 F HN -0.043 nan 8.300 nan 0.000 0.474 105 R N -0.155 120.633 120.500 0.481 0.000 2.115 105 R HA -0.313 4.027 4.340 -0.000 0.000 0.239 105 R C 2.265 178.636 176.300 0.119 0.000 1.133 105 R CA 2.478 58.758 56.100 0.301 0.000 0.935 105 R CB -1.924 28.514 30.300 0.230 0.000 0.853 105 R HN 0.522 nan 8.270 nan 0.000 0.433 106 Y N 0.766 121.068 120.300 0.004 0.000 2.151 106 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 106 Y C 1.595 177.385 175.900 -0.185 0.000 1.166 106 Y CA 2.360 60.421 58.100 -0.065 0.000 1.163 106 Y CB -0.078 38.350 38.460 -0.054 0.000 0.974 106 Y HN 0.138 nan 8.280 nan 0.000 0.511 107 K N -1.723 118.468 120.400 -0.349 0.000 2.459 107 K HA -0.016 4.304 4.320 -0.000 0.000 0.193 107 K C 0.096 175.986 176.600 -1.183 0.000 1.030 107 K CA 0.743 56.548 56.287 -0.804 0.000 1.026 107 K CB 0.127 32.100 32.500 -0.878 0.000 0.809 107 K HN 0.398 nan 8.250 nan 0.000 0.504 108 Y N -2.140 117.919 120.300 -0.402 0.000 2.610 108 Y HA 0.244 4.794 4.550 -0.000 0.000 0.254 108 Y C 1.284 177.153 175.900 -0.051 0.000 1.110 108 Y CA -0.078 57.819 58.100 -0.337 0.000 1.238 108 Y CB 1.446 39.456 38.460 -0.750 0.000 1.322 108 Y HN 0.069 nan 8.280 nan 0.000 0.547 109 G N 0.400 109.235 108.800 0.058 0.000 2.225 109 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 109 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 109 G C -0.153 174.929 174.900 0.303 0.000 0.988 109 G CA 0.562 45.750 45.100 0.147 0.000 0.625 109 G HN 0.469 nan 8.290 nan 0.000 0.527 110 Y N -0.175 120.234 120.300 0.182 0.000 2.581 110 Y HA 0.733 5.283 4.550 -0.000 0.000 0.345 110 Y C -0.552 175.559 175.900 0.351 0.000 1.036 110 Y CA -2.353 55.883 58.100 0.226 0.000 1.042 110 Y CB 0.701 39.274 38.460 0.189 0.000 1.289 110 Y HN 0.003 nan 8.280 nan 0.000 0.471 111 D N 3.347 123.915 120.400 0.279 0.000 2.425 111 D HA 0.044 4.684 4.640 -0.000 0.000 0.247 111 D C -0.173 176.053 176.300 -0.124 0.000 1.147 111 D CA 0.481 54.540 54.000 0.098 0.000 0.879 111 D CB 1.013 41.873 40.800 0.098 0.000 1.179 111 D HN 0.693 nan 8.370 nan 0.000 0.456 112 M N 3.318 122.650 119.600 -0.445 0.000 2.246 112 M HA 0.105 4.585 4.480 -0.000 0.000 0.350 112 M C -2.236 173.785 176.300 -0.464 0.000 1.406 112 M CA -1.073 53.653 55.300 -0.958 0.000 1.089 112 M CB 0.657 32.549 32.600 -1.180 0.000 1.782 112 M HN -0.012 nan 8.290 nan 0.000 0.457 113 P HA 0.034 nan 4.420 nan 0.000 0.272 113 P C 0.308 177.508 177.300 -0.166 0.000 1.223 113 P CA -0.455 62.548 63.100 -0.163 0.000 0.784 113 P CB 0.598 32.243 31.700 -0.091 0.000 0.923 114 C N 2.614 121.892 119.300 -0.036 0.000 2.396 114 C HA -0.198 4.262 4.460 -0.000 0.000 0.281 114 C C 2.362 177.324 174.990 -0.046 0.000 1.208 114 C CA 2.018 61.052 59.018 0.027 0.000 1.754 114 C CB -1.728 26.149 27.740 0.227 0.000 2.044 114 C HN 0.765 nan 8.230 nan 0.000 0.449 115 D N 0.774 121.153 120.400 -0.035 0.000 2.244 115 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 115 D C 2.037 178.142 176.300 -0.325 0.000 1.006 115 D CA 2.116 55.811 54.000 -0.509 0.000 0.888 115 D CB -0.861 39.627 40.800 -0.520 0.000 0.912 115 D HN 0.492 nan 8.370 nan 0.000 0.452 116 V N 0.843 120.598 119.914 -0.265 0.000 2.249 116 V HA -0.175 3.945 4.120 -0.000 0.000 0.239 116 V C 2.581 178.472 176.094 -0.338 0.000 1.038 116 V CA 1.069 63.204 62.300 -0.275 0.000 1.005 116 V CB -0.779 30.865 31.823 -0.299 0.000 0.646 116 V HN 0.153 nan 8.190 nan 0.000 0.455 117 L N 1.406 122.387 121.223 -0.404 0.000 2.103 117 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 117 L C 2.321 178.822 176.870 -0.615 0.000 1.080 117 L CA 2.626 57.172 54.840 -0.490 0.000 0.764 117 L CB -1.274 40.452 42.059 -0.555 0.000 0.890 117 L HN 0.304 nan 8.230 nan 0.000 0.435 118 A N -1.199 121.252 122.820 -0.616 0.000 1.969 118 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 118 A C 2.458 179.824 177.584 -0.363 0.000 1.169 118 A CA 1.681 53.457 52.037 -0.435 0.000 0.635 118 A CB -0.509 18.506 19.000 0.024 0.000 0.810 118 A HN 0.534 nan 8.150 nan 0.000 0.445 119 K N -0.817 119.302 120.400 -0.469 0.000 2.243 119 K HA -0.079 4.241 4.320 -0.000 0.000 0.201 119 K C 2.178 178.547 176.600 -0.386 0.000 1.051 119 K CA 0.879 56.796 56.287 -0.617 0.000 0.970 119 K CB -0.033 32.152 32.500 -0.526 0.000 0.755 119 K HN 0.259 nan 8.250 nan 0.000 0.465 120 R N 0.602 120.920 120.500 -0.302 0.000 2.115 120 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 120 R C 1.925 178.099 176.300 -0.210 0.000 1.100 120 R CA 1.430 57.402 56.100 -0.213 0.000 0.980 120 R CB -0.144 30.053 30.300 -0.172 0.000 0.875 120 R HN 0.162 nan 8.270 nan 0.000 0.445 121 M N -0.578 118.881 119.600 -0.235 0.000 2.216 121 M HA 0.187 4.667 4.480 -0.000 0.000 0.264 121 M C 2.176 178.361 176.300 -0.191 0.000 1.080 121 M CA 1.555 56.743 55.300 -0.187 0.000 1.153 121 M CB -1.173 31.376 32.600 -0.085 0.000 1.356 121 M HN 0.249 nan 8.290 nan 0.000 0.432 122 A N 0.588 123.284 122.820 -0.206 0.000 2.070 122 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 122 A C 1.994 179.459 177.584 -0.199 0.000 1.159 122 A CA 1.576 53.503 52.037 -0.182 0.000 0.656 122 A CB -0.954 17.878 19.000 -0.281 0.000 0.800 122 A HN 0.632 nan 8.150 nan 0.000 0.453 123 N N -0.800 117.762 118.700 -0.229 0.000 2.197 123 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 123 N C 1.481 176.898 175.510 -0.154 0.000 1.030 123 N CA 0.805 53.748 53.050 -0.177 0.000 0.851 123 N CB -0.153 38.232 38.487 -0.170 0.000 1.003 123 N HN 0.259 nan 8.380 nan 0.000 0.430 124 L N 1.284 122.396 121.223 -0.186 0.000 2.089 124 L HA -0.130 4.210 4.340 -0.000 0.000 0.213 124 L C 1.670 178.285 176.870 -0.424 0.000 1.079 124 L CA 1.614 56.316 54.840 -0.230 0.000 0.758 124 L CB -0.499 41.393 42.059 -0.277 0.000 0.891 124 L HN 0.035 nan 8.230 nan 0.000 0.433 125 S N -1.415 114.028 115.700 -0.429 0.000 2.710 125 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 125 S C 1.520 176.075 174.600 -0.075 0.000 0.948 125 S CA -0.044 57.946 58.200 -0.350 0.000 0.949 125 S CB 0.089 63.142 63.200 -0.245 0.000 0.778 125 S HN 0.428 nan 8.310 nan 0.000 0.498 126 Q N 0.997 120.751 119.800 -0.078 0.000 2.581 126 Q HA 0.210 4.550 4.340 -0.000 0.000 0.222 126 Q C 1.784 177.749 176.000 -0.058 0.000 0.904 126 Q CA 0.578 56.355 55.803 -0.044 0.000 0.923 126 Q CB -0.054 28.648 28.738 -0.060 0.000 1.117 126 Q HN 0.547 nan 8.270 nan 0.000 0.618 127 I N 0.252 120.780 120.570 -0.070 0.000 2.226 127 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 127 I C 2.102 178.030 176.117 -0.315 0.000 1.100 127 I CA 1.023 62.250 61.300 -0.121 0.000 1.374 127 I CB -0.687 37.291 38.000 -0.037 0.000 1.057 127 I HN 0.092 nan 8.210 nan 0.000 0.413 128 Y N 1.830 121.881 120.300 -0.414 0.000 2.132 128 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 128 Y C 2.787 178.416 175.900 -0.452 0.000 1.193 128 Y CA 1.986 59.769 58.100 -0.528 0.000 1.157 128 Y CB -0.838 37.595 38.460 -0.046 0.000 0.966 128 Y HN 0.128 nan 8.280 nan 0.000 0.511 129 T N -1.228 113.288 114.554 -0.063 0.000 3.081 129 T HA -0.026 4.324 4.350 -0.000 0.000 0.250 129 T C 1.704 176.344 174.700 -0.101 0.000 1.100 129 T CA 0.599 62.666 62.100 -0.057 0.000 1.038 129 T CB 0.153 69.031 68.868 0.016 0.000 0.962 129 T HN 0.392 nan 8.240 nan 0.000 0.516 130 Q N 0.029 119.749 119.800 -0.135 0.000 2.394 130 Q HA 0.169 4.509 4.340 -0.000 0.000 0.218 130 Q C 2.029 177.959 176.000 -0.117 0.000 0.907 130 Q CA 0.325 56.064 55.803 -0.108 0.000 0.919 130 Q CB 0.282 28.976 28.738 -0.074 0.000 1.051 130 Q HN 0.089 nan 8.270 nan 0.000 0.538 131 R N -0.028 120.366 120.500 -0.176 0.000 2.240 131 R HA 0.222 4.562 4.340 -0.000 0.000 0.203 131 R C 0.602 176.839 176.300 -0.105 0.000 1.011 131 R CA 0.852 56.872 56.100 -0.133 0.000 1.007 131 R CB 0.249 30.461 30.300 -0.146 0.000 0.911 131 R HN 0.315 nan 8.270 nan 0.000 0.468 132 A N -0.013 122.718 122.820 -0.149 0.000 2.905 132 A HA -0.213 4.107 4.320 -0.000 0.000 0.260 132 A C 0.523 178.124 177.584 0.028 0.000 1.398 132 A CA 1.072 53.072 52.037 -0.061 0.000 0.840 132 A CB -2.588 16.396 19.000 -0.027 0.000 1.059 132 A HN 0.562 nan 8.150 nan 0.000 0.647 133 Y N -1.331 118.949 120.300 -0.034 0.000 2.553 133 Y HA 0.574 5.124 4.550 -0.000 0.000 0.303 133 Y C 0.423 176.263 175.900 -0.099 0.000 1.194 133 Y CA 0.038 58.103 58.100 -0.058 0.000 1.305 133 Y CB -0.833 37.593 38.460 -0.056 0.000 1.045 133 Y HN 1.165 nan 8.280 nan 0.000 0.514 134 M N -0.190 119.536 119.600 0.210 0.000 3.122 134 M HA 0.350 4.830 4.480 -0.000 0.000 0.267 134 M C -1.598 174.721 176.300 0.032 0.000 0.971 134 M CA -1.049 54.299 55.300 0.080 0.000 0.788 134 M CB 1.629 34.231 32.600 0.003 0.000 1.611 134 M HN 0.130 nan 8.290 nan 0.000 0.560 135 R N 0.370 120.881 120.500 0.019 0.000 2.441 135 R HA 0.751 5.091 4.340 -0.000 0.000 0.284 135 R C -2.846 173.489 176.300 0.060 0.000 1.070 135 R CA -1.261 54.863 56.100 0.041 0.000 1.047 135 R CB -0.090 30.236 30.300 0.044 0.000 1.016 135 R HN 0.359 nan 8.270 nan 0.000 0.477 136 P HA 0.020 nan 4.420 nan 0.000 0.271 136 P C -0.498 176.874 177.300 0.119 0.000 1.216 136 P CA -0.183 63.004 63.100 0.146 0.000 0.771 136 P CB 0.530 32.302 31.700 0.121 0.000 0.864 137 L N 2.268 123.584 121.223 0.154 0.000 2.410 137 L HA 0.182 4.522 4.340 -0.000 0.000 0.273 137 L C 1.559 178.437 176.870 0.012 0.000 1.152 137 L CA 0.005 54.899 54.840 0.091 0.000 0.855 137 L CB 0.170 42.301 42.059 0.121 0.000 1.129 137 L HN 0.565 nan 8.230 nan 0.000 0.463 138 G N 3.916 112.713 108.800 -0.005 0.000 3.401 138 G HA2 0.386 4.346 3.960 -0.000 0.000 0.251 138 G HA3 0.386 4.346 3.960 -0.000 0.000 0.251 138 G C -0.078 174.763 174.900 -0.097 0.000 0.960 138 G CA -0.019 45.050 45.100 -0.053 0.000 1.900 138 G HN 0.458 nan 8.290 nan 0.000 0.645 139 V N -2.045 117.792 119.914 -0.128 0.000 3.159 139 V HA 0.726 4.845 4.120 -0.000 0.000 0.308 139 V C -0.816 175.179 176.094 -0.164 0.000 1.190 139 V CA -1.614 60.606 62.300 -0.134 0.000 1.037 139 V CB 2.070 33.843 31.823 -0.084 0.000 1.060 139 V HN 0.063 nan 8.190 nan 0.000 0.437 140 I N 2.412 122.897 120.570 -0.141 0.000 2.433 140 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 140 I C -0.836 175.224 176.117 -0.095 0.000 1.001 140 I CA -0.668 60.565 61.300 -0.111 0.000 1.119 140 I CB 1.850 39.792 38.000 -0.096 0.000 1.289 140 I HN 0.500 nan 8.210 nan 0.000 0.438 141 L N 5.584 126.759 121.223 -0.080 0.000 2.322 141 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 141 L C -0.424 176.291 176.870 -0.259 0.000 1.014 141 L CA -0.497 54.215 54.840 -0.214 0.000 0.815 141 L CB 1.719 43.632 42.059 -0.244 0.000 1.247 141 L HN 0.471 nan 8.230 nan 0.000 0.421 142 T N 2.943 117.287 114.554 -0.350 0.000 2.842 142 T HA 0.493 4.843 4.350 -0.000 0.000 0.308 142 T C -0.535 173.962 174.700 -0.338 0.000 1.041 142 T CA -0.258 61.712 62.100 -0.216 0.000 0.964 142 T CB 0.152 68.958 68.868 -0.104 0.000 0.972 142 T HN 0.100 nan 8.240 nan 0.000 0.460 143 F N 3.645 123.647 119.950 0.086 0.000 2.411 143 F HA 0.524 5.051 4.527 -0.000 0.000 0.355 143 F C 0.601 176.425 175.800 0.041 0.000 1.117 143 F CA -0.901 57.133 58.000 0.057 0.000 1.139 143 F CB 0.897 39.959 39.000 0.103 0.000 1.120 143 F HN 0.284 nan 8.300 nan 0.000 0.493 144 V N 0.756 120.741 119.914 0.119 0.000 2.823 144 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 144 V C -0.509 175.611 176.094 0.044 0.000 1.072 144 V CA -0.582 61.766 62.300 0.079 0.000 0.937 144 V CB 1.574 33.443 31.823 0.076 0.000 1.013 144 V HN 0.901 nan 8.190 nan 0.000 0.430 145 S N 1.779 117.534 115.700 0.091 0.000 2.688 145 S HA 0.539 5.008 4.470 -0.000 0.000 0.266 145 S C -1.432 173.237 174.600 0.115 0.000 1.061 145 S CA -0.289 57.972 58.200 0.101 0.000 0.844 145 S CB 1.260 64.500 63.200 0.066 0.000 1.103 145 S HN 1.640 nan 8.310 nan 0.000 0.471 146 V N 2.462 122.445 119.914 0.115 0.000 2.250 146 V HA 0.404 4.524 4.120 -0.000 0.000 0.268 146 V C 0.046 176.192 176.094 0.086 0.000 1.043 146 V CA -0.522 61.840 62.300 0.102 0.000 0.814 146 V CB 0.426 32.311 31.823 0.103 0.000 1.072 146 V HN 0.879 nan 8.190 nan 0.000 0.451 147 D N 3.194 123.646 120.400 0.086 0.000 2.368 147 D HA 0.030 4.670 4.640 -0.000 0.000 0.240 147 D C 1.092 177.435 176.300 0.071 0.000 1.169 147 D CA -0.099 53.949 54.000 0.079 0.000 0.906 147 D CB 1.334 42.189 40.800 0.092 0.000 1.187 147 D HN 0.742 nan 8.370 nan 0.000 0.435 148 E N 0.927 121.167 120.200 0.067 0.000 2.403 148 E HA 0.061 4.411 4.350 -0.000 0.000 0.188 148 E C 0.015 176.643 176.600 0.046 0.000 1.056 148 E CA 0.146 56.579 56.400 0.055 0.000 0.892 148 E CB 0.105 29.837 29.700 0.054 0.000 1.049 148 E HN 0.440 nan 8.360 nan 0.000 0.465 149 E N 0.444 120.676 120.200 0.053 0.000 2.948 149 E HA 0.284 4.634 4.350 -0.000 0.000 0.186 149 E C 0.131 176.763 176.600 0.054 0.000 0.951 149 E CA 0.059 56.485 56.400 0.045 0.000 1.308 149 E CB 0.878 30.602 29.700 0.040 0.000 1.037 149 E HN 0.132 nan 8.360 nan 0.000 0.469 150 L N -1.604 119.657 121.223 0.062 0.000 5.620 150 L HA 0.061 4.401 4.340 -0.000 0.000 0.568 150 L C 1.253 178.166 176.870 0.072 0.000 0.669 150 L CA 0.248 55.129 54.840 0.068 0.000 2.361 150 L CB 0.261 42.374 42.059 0.091 0.000 1.820 150 L HN 0.312 nan 8.230 nan 0.000 0.571 151 G N 1.941 110.784 108.800 0.073 0.000 2.740 151 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.365 151 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.365 151 G C -1.942 173.008 174.900 0.083 0.000 1.135 151 G CA 0.722 45.869 45.100 0.078 0.000 0.948 151 G HN 0.249 nan 8.290 nan 0.000 0.629 152 P HA 0.436 nan 4.420 nan 0.000 0.263 152 P C -0.623 176.702 177.300 0.043 0.000 1.276 152 P CA 0.607 63.756 63.100 0.082 0.000 0.986 152 P CB 1.033 32.796 31.700 0.105 0.000 1.105 153 S N 3.444 119.163 115.700 0.032 0.000 2.500 153 S HA 0.706 5.176 4.470 -0.000 0.000 0.301 153 S C -0.785 173.748 174.600 -0.112 0.000 1.092 153 S CA -0.631 57.540 58.200 -0.048 0.000 1.030 153 S CB 0.582 63.831 63.200 0.081 0.000 1.031 153 S HN 0.197 nan 8.310 nan 0.000 0.483 154 I N 4.093 124.436 120.570 -0.378 0.000 2.571 154 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 154 I C -1.767 174.038 176.117 -0.521 0.000 1.134 154 I CA -0.453 60.690 61.300 -0.262 0.000 1.052 154 I CB 1.566 39.520 38.000 -0.077 0.000 1.237 154 I HN 0.637 nan 8.210 nan 0.000 0.435 155 Y N 4.817 125.244 120.300 0.212 0.000 2.499 155 Y HA 0.524 5.074 4.550 -0.000 0.000 0.347 155 Y C -0.237 175.873 175.900 0.350 0.000 0.987 155 Y CA -0.854 57.388 58.100 0.237 0.000 1.044 155 Y CB 2.451 41.031 38.460 0.200 0.000 1.245 155 Y HN 0.316 nan 8.280 nan 0.000 0.461 156 K N 1.682 122.396 120.400 0.522 0.000 2.541 156 K HA 0.430 4.750 4.320 -0.000 0.000 0.250 156 K C -1.220 175.644 176.600 0.440 0.000 0.950 156 K CA -0.426 56.113 56.287 0.420 0.000 0.805 156 K CB 1.794 34.491 32.500 0.328 0.000 1.166 156 K HN 0.737 nan 8.250 nan 0.000 0.430 157 T N 1.832 116.621 114.554 0.391 0.000 2.929 157 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 157 T C -0.803 174.021 174.700 0.208 0.000 1.014 157 T CA -0.394 61.914 62.100 0.348 0.000 1.051 157 T CB 1.021 70.079 68.868 0.316 0.000 1.028 157 T HN 0.774 nan 8.240 nan 0.000 0.485 158 D N 2.438 122.959 120.400 0.200 0.000 2.585 158 D HA 0.510 5.150 4.640 -0.000 0.000 0.254 158 D C -2.213 174.084 176.300 -0.005 0.000 1.067 158 D CA -1.858 52.169 54.000 0.045 0.000 1.090 158 D CB 0.520 41.401 40.800 0.134 0.000 1.408 158 D HN 0.169 nan 8.370 nan 0.000 0.554 159 P HA -0.010 nan 4.420 nan 0.000 0.218 159 P C 0.920 178.287 177.300 0.112 0.000 1.148 159 P CA 2.004 65.029 63.100 -0.124 0.000 0.822 159 P CB 0.003 31.479 31.700 -0.374 0.000 0.784 160 A N -0.871 122.139 122.820 0.316 0.000 2.235 160 A HA 0.390 4.710 4.320 -0.000 0.000 0.208 160 A C 1.356 179.075 177.584 0.224 0.000 1.172 160 A CA 0.687 52.922 52.037 0.329 0.000 0.786 160 A CB -1.348 17.903 19.000 0.417 0.000 0.804 160 A HN 0.238 nan 8.150 nan 0.000 0.479 161 G N -1.866 107.042 108.800 0.180 0.000 2.341 161 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.278 161 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.278 161 G C -0.344 174.643 174.900 0.145 0.000 1.111 161 G CA 0.331 45.490 45.100 0.099 0.000 0.982 161 G HN 0.669 nan 8.290 nan 0.000 0.502 162 Y N -0.092 120.293 120.300 0.141 0.000 2.598 162 Y HA 0.818 5.368 4.550 -0.000 0.000 0.340 162 Y C -0.061 176.030 175.900 0.319 0.000 1.038 162 Y CA -1.128 57.097 58.100 0.208 0.000 1.100 162 Y CB 1.664 40.251 38.460 0.212 0.000 1.281 162 Y HN 1.007 nan 8.280 nan 0.000 0.488 163 Y N 1.248 121.695 120.300 0.244 0.000 2.774 163 Y HA 0.659 5.209 4.550 -0.000 0.000 0.346 163 Y C -2.208 173.816 175.900 0.207 0.000 1.222 163 Y CA -1.451 56.809 58.100 0.266 0.000 1.088 163 Y CB 0.287 38.815 38.460 0.114 0.000 1.354 163 Y HN 0.826 nan 8.280 nan 0.000 0.455 164 V N -0.115 119.606 119.914 -0.322 0.000 3.268 164 V HA 0.726 4.846 4.120 -0.000 0.000 0.270 164 V C -0.877 175.159 176.094 -0.098 0.000 1.845 164 V CA -0.281 61.748 62.300 -0.452 0.000 1.004 164 V CB 1.516 33.202 31.823 -0.229 0.000 1.290 164 V HN 1.763 nan 8.190 nan 0.000 0.477 165 G N 0.871 109.601 108.800 -0.116 0.000 2.367 165 G HA2 0.647 4.607 3.960 -0.000 0.000 0.314 165 G HA3 0.647 4.607 3.960 -0.000 0.000 0.314 165 G C -1.905 172.722 174.900 -0.456 0.000 1.130 165 G CA -0.175 44.801 45.100 -0.206 0.000 0.864 165 G HN 0.635 nan 8.290 nan 0.000 0.486 166 Y N 0.099 120.270 120.300 -0.215 0.000 2.391 166 Y HA 0.269 4.819 4.550 -0.000 0.000 0.341 166 Y C 1.445 177.257 175.900 -0.147 0.000 0.965 166 Y CA -1.156 56.863 58.100 -0.136 0.000 1.067 166 Y CB 2.563 40.963 38.460 -0.099 0.000 1.199 166 Y HN 0.677 nan 8.280 nan 0.000 0.450 167 K N 1.579 122.009 120.400 0.051 0.000 2.439 167 K HA 0.527 4.847 4.320 -0.000 0.000 0.197 167 K C -0.206 176.400 176.600 0.010 0.000 1.041 167 K CA 0.883 57.182 56.287 0.020 0.000 0.970 167 K CB 0.441 32.955 32.500 0.023 0.000 0.773 167 K HN 0.531 nan 8.250 nan 0.000 0.479 168 A N 0.280 123.095 122.820 -0.010 0.000 1.756 168 A HA 0.210 4.530 4.320 -0.000 0.000 0.245 168 A C -0.854 176.657 177.584 -0.122 0.000 0.947 168 A CA -0.606 51.399 52.037 -0.053 0.000 0.722 168 A CB 0.355 19.307 19.000 -0.080 0.000 0.686 168 A HN 0.101 nan 8.150 nan 0.000 0.328 169 T N 0.239 114.686 114.554 -0.178 0.000 2.773 169 T HA 0.995 5.345 4.350 -0.000 0.000 0.278 169 T C -0.205 174.347 174.700 -0.247 0.000 1.011 169 T CA 0.391 62.276 62.100 -0.359 0.000 1.014 169 T CB 1.561 69.852 68.868 -0.961 0.000 1.293 169 T HN 2.388 nan 8.240 nan 0.000 0.554 170 A N 0.657 123.318 122.820 -0.265 0.000 2.515 170 A HA 0.847 5.167 4.320 -0.000 0.000 0.296 170 A C -1.008 176.482 177.584 -0.157 0.000 1.094 170 A CA -0.609 51.331 52.037 -0.161 0.000 0.718 170 A CB 1.798 20.734 19.000 -0.108 0.000 1.307 170 A HN 0.818 nan 8.150 nan 0.000 0.408 171 T N -0.385 114.106 114.554 -0.104 0.000 3.097 171 T HA 0.764 5.114 4.350 -0.000 0.000 0.332 171 T C -0.072 174.593 174.700 -0.058 0.000 1.269 171 T CA 0.070 62.121 62.100 -0.081 0.000 1.076 171 T CB 1.527 70.342 68.868 -0.088 0.000 1.209 171 T HN 2.425 nan 8.240 nan 0.000 0.474 172 G N 2.321 111.097 108.800 -0.041 0.000 2.350 172 G HA2 0.318 4.278 3.960 -0.000 0.000 0.276 172 G HA3 0.318 4.278 3.960 -0.000 0.000 0.276 172 G C -2.814 172.077 174.900 -0.015 0.000 1.313 172 G CA -0.701 44.381 45.100 -0.031 0.000 0.903 172 G HN 0.471 nan 8.290 nan 0.000 0.490 173 P HA 0.216 nan 4.420 nan 0.000 0.245 173 P C 0.068 177.368 177.300 0.000 0.000 1.212 173 P CA 0.827 63.927 63.100 0.000 0.000 0.774 173 P CB 0.267 31.968 31.700 0.003 0.000 0.999 174 K N 0.236 120.633 120.400 -0.005 0.000 2.762 174 K HA 0.225 4.545 4.320 -0.000 0.000 0.180 174 K C 0.788 177.378 176.600 -0.017 0.000 1.067 174 K CA -0.297 55.985 56.287 -0.007 0.000 0.973 174 K CB 0.795 33.293 32.500 -0.004 0.000 1.290 174 K HN 0.064 nan 8.250 nan 0.000 0.604 175 Q N 0.542 120.332 119.800 -0.016 0.000 1.809 175 Q HA -0.166 4.174 4.340 -0.000 0.000 0.269 175 Q C 1.568 177.552 176.000 -0.027 0.000 0.984 175 Q CA 1.429 57.217 55.803 -0.026 0.000 0.885 175 Q CB -0.100 28.628 28.738 -0.017 0.000 0.933 175 Q HN 0.333 nan 8.270 nan 0.000 0.422 176 Q N 0.975 120.765 119.800 -0.017 0.000 2.165 176 Q HA -0.249 4.090 4.340 -0.000 0.000 0.215 176 Q C 1.775 177.765 176.000 -0.015 0.000 1.010 176 Q CA 2.320 58.115 55.803 -0.013 0.000 0.896 176 Q CB -0.325 28.410 28.738 -0.006 0.000 0.956 176 Q HN 0.345 nan 8.270 nan 0.000 0.413 177 E N -0.221 119.969 120.200 -0.018 0.000 2.013 177 E HA -0.182 4.168 4.350 -0.000 0.000 0.202 177 E C 1.996 178.574 176.600 -0.036 0.000 1.018 177 E CA 1.749 58.135 56.400 -0.024 0.000 0.834 177 E CB -0.544 29.143 29.700 -0.022 0.000 0.770 177 E HN 0.468 nan 8.360 nan 0.000 0.459 178 I N 0.882 121.429 120.570 -0.038 0.000 2.399 178 I HA -0.291 3.879 4.170 -0.000 0.000 0.254 178 I C 1.998 178.090 176.117 -0.041 0.000 1.146 178 I CA 1.224 62.496 61.300 -0.047 0.000 1.412 178 I CB -0.586 37.390 38.000 -0.039 0.000 1.076 178 I HN 0.143 nan 8.210 nan 0.000 0.432 179 T N 0.250 114.782 114.554 -0.037 0.000 2.684 179 T HA -0.130 4.220 4.350 -0.000 0.000 0.253 179 T C 2.082 176.780 174.700 -0.003 0.000 1.057 179 T CA 2.185 64.265 62.100 -0.034 0.000 1.162 179 T CB -0.516 68.330 68.868 -0.037 0.000 0.868 179 T HN 0.527 nan 8.240 nan 0.000 0.409 180 T N 2.184 116.742 114.554 0.006 0.000 2.653 180 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 180 T C 1.889 176.623 174.700 0.056 0.000 1.035 180 T CA 1.672 63.791 62.100 0.031 0.000 1.154 180 T CB -0.879 68.002 68.868 0.021 0.000 0.862 180 T HN 0.370 nan 8.240 nan 0.000 0.441 181 N N 1.822 120.533 118.700 0.019 0.000 2.184 181 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 181 N C 1.833 177.437 175.510 0.157 0.000 1.011 181 N CA 1.589 54.639 53.050 -0.001 0.000 0.867 181 N CB -0.377 38.017 38.487 -0.155 0.000 0.993 181 N HN 0.574 nan 8.380 nan 0.000 0.433 182 L N 0.174 121.500 121.223 0.172 0.000 2.249 182 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 182 L C 2.187 179.262 176.870 0.341 0.000 1.090 182 L CA 0.480 55.516 54.840 0.326 0.000 0.802 182 L CB -0.402 41.717 42.059 0.099 0.000 0.947 182 L HN 0.061 nan 8.230 nan 0.000 0.453 183 E N 0.800 121.109 120.200 0.182 0.000 2.204 183 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 183 E C 1.546 178.292 176.600 0.242 0.000 0.990 183 E CA 1.140 57.645 56.400 0.175 0.000 0.821 183 E CB -0.120 29.637 29.700 0.096 0.000 0.750 183 E HN 0.599 nan 8.360 nan 0.000 0.477 184 N N -0.467 118.384 118.700 0.253 0.000 2.415 184 N HA -0.100 4.640 4.740 -0.000 0.000 0.176 184 N C 1.819 177.502 175.510 0.287 0.000 1.042 184 N CA 0.151 53.335 53.050 0.222 0.000 0.902 184 N CB 0.111 38.699 38.487 0.168 0.000 0.986 184 N HN 0.146 nan 8.380 nan 0.000 0.447 185 H N 0.063 119.328 119.070 0.325 0.000 2.482 185 H HA 0.054 4.610 4.556 -0.000 0.000 0.286 185 H C 0.977 176.426 175.328 0.200 0.000 1.017 185 H CA 1.014 57.235 56.048 0.288 0.000 1.322 185 H CB 0.100 30.101 29.762 0.397 0.000 1.426 185 H HN 0.141 nan 8.280 nan 0.000 0.546 186 F N 1.298 121.470 119.950 0.370 0.000 2.619 186 F HA 0.134 4.661 4.527 -0.000 0.000 0.293 186 F C 2.540 178.420 175.800 0.133 0.000 1.119 186 F CA 0.426 58.581 58.000 0.260 0.000 1.445 186 F CB 0.030 39.155 39.000 0.209 0.000 1.119 186 F HN 0.116 nan 8.300 nan 0.000 0.573 187 K N 0.901 121.467 120.400 0.276 0.000 2.283 187 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 187 K C 1.465 178.116 176.600 0.084 0.000 1.048 187 K CA 1.233 57.615 56.287 0.158 0.000 0.948 187 K CB 0.108 32.690 32.500 0.138 0.000 0.742 187 K HN 0.240 nan 8.250 nan 0.000 0.458 188 K N 0.462 120.889 120.400 0.045 0.000 2.054 188 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 188 K C 2.127 178.695 176.600 -0.052 0.000 1.031 188 K CA 1.102 57.375 56.287 -0.023 0.000 0.952 188 K CB -0.249 32.203 32.500 -0.081 0.000 0.775 188 K HN 0.168 nan 8.250 nan 0.000 0.447 189 S N 1.739 117.364 115.700 -0.124 0.000 2.484 189 S HA -0.165 4.305 4.470 -0.000 0.000 0.250 189 S C 0.700 175.271 174.600 -0.048 0.000 0.995 189 S CA 1.042 59.165 58.200 -0.128 0.000 0.967 189 S CB -0.447 62.615 63.200 -0.230 0.000 0.752 189 S HN 0.164 nan 8.310 nan 0.000 0.517 190 K N 0.238 120.637 120.400 -0.001 0.000 3.184 190 K HA -0.221 4.099 4.320 -0.000 0.000 0.301 190 K C 0.496 177.124 176.600 0.046 0.000 1.170 190 K CA 1.529 57.837 56.287 0.034 0.000 0.897 190 K CB -2.417 30.094 32.500 0.019 0.000 1.218 190 K HN 0.902 nan 8.250 nan 0.000 0.441 191 I N -2.351 118.245 120.570 0.045 0.000 3.217 191 I HA 0.347 4.517 4.170 -0.000 0.000 0.308 191 I C 0.792 176.996 176.117 0.145 0.000 1.091 191 I CA -0.665 60.677 61.300 0.069 0.000 1.013 191 I CB 1.279 39.346 38.000 0.111 0.000 1.250 191 I HN -0.145 nan 8.210 nan 0.000 0.496 192 D N -0.113 120.355 120.400 0.114 0.000 2.559 192 D HA 0.197 4.837 4.640 -0.000 0.000 0.234 192 D C -0.262 176.237 176.300 0.332 0.000 1.226 192 D CA -0.069 54.063 54.000 0.219 0.000 0.830 192 D CB -0.510 40.328 40.800 0.063 0.000 1.028 192 D HN 0.935 nan 8.370 nan 0.000 0.492 193 H N -2.793 116.371 119.070 0.156 0.000 3.003 193 H HA 0.386 4.942 4.556 -0.000 0.000 0.327 193 H C -1.149 174.112 175.328 -0.110 0.000 1.353 193 H CA -1.315 54.795 56.048 0.103 0.000 1.142 193 H CB 0.510 30.304 29.762 0.054 0.000 1.864 193 H HN -0.250 nan 8.280 nan 0.000 0.529 194 I N 1.812 122.292 120.570 -0.149 0.000 2.474 194 I HA 0.083 4.253 4.170 -0.000 0.000 0.287 194 I C 0.334 176.186 176.117 -0.443 0.000 1.048 194 I CA 0.187 61.240 61.300 -0.412 0.000 1.383 194 I CB 0.725 38.416 38.000 -0.515 0.000 1.412 194 I HN 0.670 nan 8.210 nan 0.000 0.531 195 N N 4.351 122.816 118.700 -0.392 0.000 2.419 195 N HA 0.399 5.139 4.740 -0.000 0.000 0.277 195 N C -0.913 174.473 175.510 -0.206 0.000 1.006 195 N CA -0.188 52.668 53.050 -0.324 0.000 0.923 195 N CB 0.989 39.325 38.487 -0.251 0.000 1.140 195 N HN 0.560 nan 8.380 nan 0.000 0.488 196 E N 1.806 121.911 120.200 -0.158 0.000 2.584 196 E HA 0.062 4.412 4.350 -0.000 0.000 0.295 196 E C -0.851 175.712 176.600 -0.061 0.000 1.109 196 E CA -0.348 55.995 56.400 -0.096 0.000 0.900 196 E CB 0.591 30.241 29.700 -0.085 0.000 1.195 196 E HN 0.469 nan 8.360 nan 0.000 0.433 197 E N 0.448 120.621 120.200 -0.045 0.000 2.152 197 E HA 0.114 4.464 4.350 -0.000 0.000 0.192 197 E C 0.116 176.716 176.600 0.000 0.000 0.983 197 E CA 1.271 57.658 56.400 -0.022 0.000 0.818 197 E CB 0.211 29.896 29.700 -0.025 0.000 0.758 197 E HN 0.404 nan 8.360 nan 0.000 0.467 198 S N -0.756 114.927 115.700 -0.028 0.000 2.570 198 S HA 0.235 4.705 4.470 -0.000 0.000 0.286 198 S C 0.890 175.478 174.600 -0.021 0.000 1.099 198 S CA -0.935 57.243 58.200 -0.036 0.000 0.913 198 S CB 0.553 63.637 63.200 -0.195 0.000 1.085 198 S HN 0.300 nan 8.310 nan 0.000 0.480 199 W N 1.643 122.978 121.300 0.059 0.000 2.311 199 W HA -0.171 4.489 4.660 -0.000 0.000 0.326 199 W C 1.028 177.590 176.519 0.071 0.000 1.239 199 W CA 1.808 59.203 57.345 0.084 0.000 1.258 199 W CB -1.968 27.589 29.460 0.161 0.000 1.165 199 W HN 0.869 nan 8.180 nan 0.000 0.466 200 E N 0.829 120.608 120.200 -0.702 0.000 2.246 200 E HA -0.311 4.039 4.350 -0.000 0.000 0.232 200 E C 2.083 178.567 176.600 -0.193 0.000 1.087 200 E CA 2.932 58.926 56.400 -0.676 0.000 0.964 200 E CB -0.478 28.647 29.700 -0.958 0.000 0.827 200 E HN 0.096 nan 8.360 nan 0.000 0.476 201 K N 0.303 120.603 120.400 -0.166 0.000 2.097 201 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 201 K C 2.246 178.878 176.600 0.053 0.000 1.049 201 K CA 1.051 57.309 56.287 -0.048 0.000 0.933 201 K CB -0.347 32.117 32.500 -0.060 0.000 0.717 201 K HN 0.116 nan 8.250 nan 0.000 0.442 202 V N 1.091 121.051 119.914 0.076 0.000 2.261 202 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 202 V C 2.555 178.779 176.094 0.216 0.000 1.047 202 V CA 1.452 63.831 62.300 0.132 0.000 1.015 202 V CB -0.771 31.121 31.823 0.116 0.000 0.642 202 V HN -0.064 nan 8.190 nan 0.000 0.446 203 V N 0.618 120.646 119.914 0.190 0.000 2.233 203 V HA -0.409 3.711 4.120 -0.000 0.000 0.252 203 V C 2.498 178.679 176.094 0.145 0.000 1.063 203 V CA 2.655 65.057 62.300 0.170 0.000 1.032 203 V CB -1.058 30.870 31.823 0.175 0.000 0.645 203 V HN 0.650 nan 8.190 nan 0.000 0.446 204 E N -0.553 119.718 120.200 0.117 0.000 2.187 204 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 204 E C 1.997 178.667 176.600 0.117 0.000 1.004 204 E CA 1.819 58.274 56.400 0.092 0.000 0.813 204 E CB -0.381 29.357 29.700 0.062 0.000 0.736 204 E HN 0.699 nan 8.360 nan 0.000 0.468 205 F N 1.425 121.395 119.950 0.033 0.000 2.134 205 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 205 F C 2.173 178.013 175.800 0.066 0.000 1.097 205 F CA 1.317 59.336 58.000 0.031 0.000 1.264 205 F CB -0.206 38.792 39.000 -0.002 0.000 1.001 205 F HN -0.043 nan 8.300 nan 0.000 0.479 206 A N 1.230 124.141 122.820 0.151 0.000 1.832 206 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 206 A C 2.234 179.815 177.584 -0.004 0.000 1.200 206 A CA 1.867 53.947 52.037 0.072 0.000 0.610 206 A CB -1.302 17.784 19.000 0.144 0.000 0.842 206 A HN 0.440 nan 8.150 nan 0.000 0.444 207 I N -0.241 120.345 120.570 0.027 0.000 2.091 207 I HA -0.359 3.811 4.170 -0.000 0.000 0.240 207 I C 2.620 178.774 176.117 0.061 0.000 1.046 207 I CA 2.064 63.395 61.300 0.052 0.000 1.306 207 I CB -1.383 36.657 38.000 0.067 0.000 1.018 207 I HN 0.294 nan 8.210 nan 0.000 0.404 208 T N -0.844 113.715 114.554 0.008 0.000 2.570 208 T HA -0.314 4.036 4.350 -0.000 0.000 0.266 208 T C 1.751 176.430 174.700 -0.035 0.000 1.071 208 T CA 2.097 64.184 62.100 -0.022 0.000 1.172 208 T CB -0.519 68.306 68.868 -0.071 0.000 0.864 208 T HN 0.368 nan 8.240 nan 0.000 0.421 209 H N -0.163 118.712 119.070 -0.325 0.000 2.562 209 H HA 0.323 4.879 4.556 -0.000 0.000 0.274 209 H C 1.517 176.760 175.328 -0.141 0.000 1.038 209 H CA 0.438 56.292 56.048 -0.324 0.000 1.161 209 H CB -0.138 29.207 29.762 -0.695 0.000 1.318 209 H HN 0.360 nan 8.280 nan 0.000 0.617 210 M N -1.707 117.870 119.600 -0.037 0.000 2.971 210 M HA 0.113 4.593 4.480 -0.000 0.000 0.238 210 M C 1.394 177.729 176.300 0.058 0.000 1.582 210 M CA 0.562 55.866 55.300 0.007 0.000 1.223 210 M CB 0.288 32.928 32.600 0.066 0.000 1.238 210 M HN 0.149 nan 8.290 nan 0.000 0.568 211 I N 1.405 122.052 120.570 0.127 0.000 2.236 211 I HA -0.369 3.801 4.170 -0.000 0.000 0.249 211 I C 1.636 177.731 176.117 -0.037 0.000 1.102 211 I CA 1.477 62.803 61.300 0.043 0.000 1.365 211 I CB -0.803 37.190 38.000 -0.011 0.000 1.051 211 I HN 0.443 nan 8.210 nan 0.000 0.420 212 D N 0.872 121.241 120.400 -0.052 0.000 2.149 212 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 212 D C 2.155 178.401 176.300 -0.089 0.000 0.990 212 D CA 1.792 55.741 54.000 -0.084 0.000 0.839 212 D CB 0.165 40.885 40.800 -0.134 0.000 0.948 212 D HN 0.430 nan 8.370 nan 0.000 0.460 213 A N -0.036 122.728 122.820 -0.094 0.000 1.984 213 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 213 A C 2.326 179.889 177.584 -0.035 0.000 1.173 213 A CA 0.302 52.295 52.037 -0.072 0.000 0.673 213 A CB -0.218 18.731 19.000 -0.084 0.000 0.830 213 A HN 0.139 nan 8.150 nan 0.000 0.453 214 L N -1.431 119.784 121.223 -0.014 0.000 2.102 214 L HA 0.251 4.591 4.340 -0.000 0.000 0.202 214 L C 1.535 178.380 176.870 -0.042 0.000 1.076 214 L CA 0.818 55.657 54.840 -0.002 0.000 0.761 214 L CB -0.415 41.681 42.059 0.062 0.000 0.921 214 L HN 0.534 nan 8.230 nan 0.000 0.444 215 G N 0.851 109.606 108.800 -0.075 0.000 2.467 215 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.242 215 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.242 215 G C -0.126 174.685 174.900 -0.148 0.000 1.127 215 G CA -0.018 45.026 45.100 -0.095 0.000 0.924 215 G HN 0.248 nan 8.290 nan 0.000 0.499 216 T N -0.811 113.589 114.554 -0.257 0.000 2.957 216 T HA 0.483 4.833 4.350 -0.000 0.000 0.336 216 T C -0.711 173.589 174.700 -0.666 0.000 1.462 216 T CA -0.544 61.323 62.100 -0.387 0.000 1.073 216 T CB 2.243 70.886 68.868 -0.375 0.000 1.319 216 T HN 0.510 nan 8.240 nan 0.000 0.485 217 E N 1.052 120.949 120.200 -0.505 0.000 2.319 217 E HA 0.639 4.988 4.350 -0.000 0.000 0.268 217 E C -1.466 174.796 176.600 -0.563 0.000 1.050 217 E CA -0.318 55.812 56.400 -0.449 0.000 0.878 217 E CB 0.406 29.988 29.700 -0.196 0.000 1.066 217 E HN 0.366 nan 8.360 nan 0.000 0.406 218 F N 1.220 121.162 119.950 -0.014 0.000 2.561 218 F HA 0.508 5.035 4.527 -0.000 0.000 0.321 218 F C 0.622 176.415 175.800 -0.012 0.000 1.065 218 F CA -0.602 57.390 58.000 -0.014 0.000 0.934 218 F CB 1.755 40.747 39.000 -0.015 0.000 1.215 218 F HN 0.560 nan 8.300 nan 0.000 0.471 219 S N 0.376 116.193 115.700 0.194 0.000 2.786 219 S HA 0.502 4.972 4.470 -0.000 0.000 0.302 219 S C -0.514 174.129 174.600 0.071 0.000 1.080 219 S CA -0.969 57.289 58.200 0.097 0.000 0.925 219 S CB 1.028 64.264 63.200 0.060 0.000 1.325 219 S HN 0.590 nan 8.310 nan 0.000 0.576 220 K N 0.748 121.170 120.400 0.038 0.000 3.006 220 K HA 0.439 4.759 4.320 -0.000 0.000 0.262 220 K C 0.038 176.640 176.600 0.003 0.000 1.289 220 K CA -0.333 55.964 56.287 0.015 0.000 1.245 220 K CB -0.599 31.907 32.500 0.010 0.000 1.614 220 K HN 0.483 nan 8.250 nan 0.000 0.322 221 N N 0.417 119.120 118.700 0.006 0.000 2.034 221 N HA -0.074 4.666 4.740 -0.000 0.000 0.286 221 N C -0.451 175.059 175.510 -0.001 0.000 1.316 221 N CA 0.293 53.339 53.050 -0.008 0.000 0.854 221 N CB 0.409 38.895 38.487 -0.001 0.000 1.582 221 N HN 0.271 nan 8.380 nan 0.000 0.719 222 D N 0.684 121.105 120.400 0.036 0.000 2.354 222 D HA 0.244 4.884 4.640 -0.000 0.000 0.209 222 D C 0.990 177.247 176.300 -0.071 0.000 1.015 222 D CA 0.442 54.486 54.000 0.075 0.000 0.867 222 D CB 1.485 42.455 40.800 0.283 0.000 0.933 222 D HN 0.330 nan 8.370 nan 0.000 0.520 223 L N -0.446 120.692 121.223 -0.142 0.000 2.242 223 L HA 0.534 4.874 4.340 -0.000 0.000 0.261 223 L C -0.311 176.454 176.870 -0.175 0.000 1.052 223 L CA -0.857 53.822 54.840 -0.269 0.000 0.972 223 L CB 1.991 43.839 42.059 -0.353 0.000 1.562 223 L HN -0.224 nan 8.230 nan 0.000 0.509 224 E N 0.109 120.200 120.200 -0.181 0.000 2.830 224 E HA 0.455 4.805 4.350 -0.000 0.000 0.333 224 E C -2.314 174.201 176.600 -0.141 0.000 0.974 224 E CA -0.282 56.029 56.400 -0.149 0.000 0.819 224 E CB 2.012 31.624 29.700 -0.146 0.000 1.293 224 E HN 0.271 nan 8.360 nan 0.000 0.419 225 V N 1.923 121.751 119.914 -0.143 0.000 3.114 225 V HA 0.911 5.031 4.120 -0.000 0.000 0.308 225 V C 0.142 176.105 176.094 -0.218 0.000 1.168 225 V CA -0.168 62.048 62.300 -0.140 0.000 1.015 225 V CB 2.177 33.936 31.823 -0.106 0.000 1.050 225 V HN 0.734 nan 8.190 nan 0.000 0.433 226 G N 0.653 109.326 108.800 -0.211 0.000 2.660 226 G HA2 0.787 4.747 3.960 -0.000 0.000 0.294 226 G HA3 0.787 4.747 3.960 -0.000 0.000 0.294 226 G C -1.819 172.884 174.900 -0.328 0.000 1.369 226 G CA -0.624 44.233 45.100 -0.405 0.000 0.912 226 G HN 0.689 nan 8.290 nan 0.000 0.479 227 V N -0.665 118.887 119.914 -0.604 0.000 3.188 227 V HA 0.870 4.990 4.120 -0.000 0.000 0.305 227 V C -0.228 175.971 176.094 0.175 0.000 1.232 227 V CA -0.824 61.383 62.300 -0.155 0.000 1.043 227 V CB 1.910 33.637 31.823 -0.160 0.000 1.068 227 V HN 1.427 nan 8.190 nan 0.000 0.439 228 A N 1.100 124.133 122.820 0.354 0.000 2.343 228 A HA 0.887 5.206 4.320 -0.000 0.000 0.316 228 A C -0.004 177.705 177.584 0.210 0.000 1.104 228 A CA 0.108 52.380 52.037 0.391 0.000 0.768 228 A CB 1.555 20.789 19.000 0.390 0.000 1.213 228 A HN 1.135 nan 8.150 nan 0.000 0.456 229 T N -0.755 113.847 114.554 0.080 0.000 2.849 229 T HA 0.510 4.860 4.350 -0.000 0.000 0.272 229 T C 0.295 175.010 174.700 0.026 0.000 1.046 229 T CA -0.474 61.620 62.100 -0.010 0.000 0.983 229 T CB 0.269 69.010 68.868 -0.210 0.000 1.721 229 T HN 0.453 nan 8.240 nan 0.000 0.594 230 K N 1.994 122.396 120.400 0.004 0.000 2.054 230 K HA 0.136 4.456 4.320 -0.000 0.000 0.242 230 K C -0.752 175.857 176.600 0.014 0.000 1.157 230 K CA 0.138 56.439 56.287 0.023 0.000 1.079 230 K CB -1.872 30.640 32.500 0.019 0.000 1.331 230 K HN 0.579 nan 8.250 nan 0.000 0.317 231 D N 2.458 122.881 120.400 0.038 0.000 3.437 231 D HA -0.197 4.443 4.640 -0.000 0.000 0.243 231 D C -0.885 175.428 176.300 0.022 0.000 1.104 231 D CA 0.822 54.849 54.000 0.046 0.000 1.009 231 D CB -0.460 40.366 40.800 0.043 0.000 0.937 231 D HN 0.500 nan 8.370 nan 0.000 0.417 232 K N 1.632 122.053 120.400 0.035 0.000 2.318 232 K HA 0.142 4.462 4.320 -0.000 0.000 0.288 232 K C -1.559 175.057 176.600 0.027 0.000 1.661 232 K CA -0.451 55.828 56.287 -0.012 0.000 0.879 232 K CB -0.346 32.068 32.500 -0.144 0.000 1.414 232 K HN 0.091 nan 8.250 nan 0.000 0.435 233 F N 5.272 125.250 119.950 0.047 0.000 2.456 233 F HA 0.579 5.106 4.527 -0.000 0.000 0.358 233 F C -0.634 175.326 175.800 0.267 0.000 1.095 233 F CA -0.058 58.046 58.000 0.173 0.000 1.216 233 F CB 0.356 39.431 39.000 0.126 0.000 1.125 233 F HN 0.256 nan 8.300 nan 0.000 0.549 234 F N 2.517 121.907 119.950 -0.933 0.000 2.601 234 F HA 0.601 5.128 4.527 -0.000 0.000 0.309 234 F C -0.892 174.417 175.800 -0.819 0.000 1.089 234 F CA -2.007 55.578 58.000 -0.693 0.000 0.940 234 F CB 0.255 38.990 39.000 -0.443 0.000 1.273 234 F HN 0.423 nan 8.300 nan 0.000 0.450 235 T N 1.107 115.329 114.554 -0.553 0.000 2.845 235 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 235 T C -0.122 174.303 174.700 -0.458 0.000 0.980 235 T CA -0.735 61.069 62.100 -0.493 0.000 1.071 235 T CB 1.020 69.745 68.868 -0.239 0.000 0.941 235 T HN 0.789 nan 8.240 nan 0.000 0.487 236 L N 3.327 124.279 121.223 -0.452 0.000 2.455 236 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 236 L C 1.098 177.865 176.870 -0.172 0.000 1.174 236 L CA -0.471 54.179 54.840 -0.318 0.000 0.869 236 L CB 0.551 42.463 42.059 -0.244 0.000 1.130 236 L HN 0.864 nan 8.230 nan 0.000 0.474 237 S N 2.067 117.705 115.700 -0.102 0.000 2.580 237 S HA 0.067 4.537 4.470 -0.000 0.000 0.261 237 S C 1.091 175.662 174.600 -0.050 0.000 1.366 237 S CA -0.087 58.080 58.200 -0.055 0.000 0.996 237 S CB 1.054 64.247 63.200 -0.011 0.000 0.902 237 S HN 0.764 nan 8.310 nan 0.000 0.566 238 A N 1.238 124.035 122.820 -0.038 0.000 1.826 238 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 238 A C 2.084 179.658 177.584 -0.018 0.000 1.212 238 A CA 0.898 52.914 52.037 -0.034 0.000 0.605 238 A CB -0.759 18.223 19.000 -0.030 0.000 0.861 238 A HN 0.777 nan 8.150 nan 0.000 0.447 239 E N 0.121 120.317 120.200 -0.007 0.000 2.077 239 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 239 E C 1.824 178.432 176.600 0.013 0.000 0.989 239 E CA 0.966 57.368 56.400 0.004 0.000 0.800 239 E CB -0.489 29.216 29.700 0.008 0.000 0.746 239 E HN 0.558 nan 8.360 nan 0.000 0.452 240 N N 1.152 119.863 118.700 0.020 0.000 2.272 240 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 240 N C 1.824 177.358 175.510 0.040 0.000 1.014 240 N CA 0.536 53.611 53.050 0.042 0.000 0.870 240 N CB -0.115 38.412 38.487 0.066 0.000 0.975 240 N HN 0.220 nan 8.380 nan 0.000 0.433 241 I N 0.524 121.103 120.570 0.014 0.000 2.614 241 I HA -0.180 3.990 4.170 -0.000 0.000 0.258 241 I C 2.071 178.199 176.117 0.018 0.000 1.189 241 I CA 0.656 61.961 61.300 0.008 0.000 1.462 241 I CB -0.088 37.897 38.000 -0.024 0.000 1.092 241 I HN 0.066 nan 8.210 nan 0.000 0.442 242 E N 1.198 121.409 120.200 0.019 0.000 2.150 242 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 242 E C 1.891 178.505 176.600 0.024 0.000 0.985 242 E CA 1.058 57.472 56.400 0.022 0.000 0.814 242 E CB 0.079 29.789 29.700 0.018 0.000 0.752 242 E HN 0.267 nan 8.360 nan 0.000 0.466 243 E N 0.518 120.733 120.200 0.025 0.000 2.002 243 E HA -0.218 4.132 4.350 -0.000 0.000 0.213 243 E C 2.056 178.665 176.600 0.015 0.000 1.024 243 E CA 1.375 57.788 56.400 0.021 0.000 0.876 243 E CB -0.448 29.269 29.700 0.028 0.000 0.799 243 E HN 0.078 nan 8.360 nan 0.000 0.497 244 R N 0.624 121.134 120.500 0.017 0.000 2.226 244 R HA -0.147 4.193 4.340 -0.000 0.000 0.246 244 R C 2.166 178.480 176.300 0.022 0.000 1.161 244 R CA 0.403 56.509 56.100 0.010 0.000 0.997 244 R CB -0.745 29.566 30.300 0.019 0.000 0.870 244 R HN 0.151 nan 8.270 nan 0.000 0.465 245 L N -0.532 120.709 121.223 0.030 0.000 2.141 245 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 245 L C 1.716 178.604 176.870 0.029 0.000 1.094 245 L CA 1.428 56.292 54.840 0.040 0.000 0.763 245 L CB -0.183 41.905 42.059 0.048 0.000 0.908 245 L HN -0.032 nan 8.230 nan 0.000 0.437 246 V N -0.367 119.559 119.914 0.020 0.000 2.273 246 V HA -0.173 3.947 4.120 -0.000 0.000 0.242 246 V C 2.736 178.834 176.094 0.008 0.000 1.035 246 V CA 1.412 63.720 62.300 0.013 0.000 1.013 246 V CB -1.202 30.627 31.823 0.009 0.000 0.652 246 V HN 0.524 nan 8.190 nan 0.000 0.452 247 A N 0.880 123.701 122.820 0.003 0.000 1.958 247 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 247 A C 1.961 179.546 177.584 0.002 0.000 1.178 247 A CA 2.297 54.332 52.037 -0.003 0.000 0.642 247 A CB -0.785 18.206 19.000 -0.015 0.000 0.816 247 A HN 0.773 nan 8.150 nan 0.000 0.453 248 I N -4.374 116.202 120.570 0.010 0.000 3.855 248 I HA 0.516 4.686 4.170 -0.000 0.000 0.327 248 I C 1.299 177.425 176.117 0.015 0.000 1.359 248 I CA 0.561 61.870 61.300 0.015 0.000 1.142 248 I CB 0.141 38.155 38.000 0.025 0.000 1.041 248 I HN 0.115 nan 8.210 nan 0.000 0.403 249 A N 1.324 124.150 122.820 0.011 0.000 2.308 249 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 249 A C 1.585 179.171 177.584 0.003 0.000 1.216 249 A CA 0.526 52.568 52.037 0.008 0.000 0.864 249 A CB -0.201 18.804 19.000 0.008 0.000 0.902 249 A HN 0.669 nan 8.150 nan 0.000 0.499 250 E N -1.753 118.449 120.200 0.004 0.000 2.502 250 E HA 0.034 4.384 4.350 -0.000 0.000 0.206 250 E C 1.337 177.938 176.600 0.002 0.000 0.821 250 E CA 0.084 56.485 56.400 0.001 0.000 1.354 250 E CB -0.638 29.061 29.700 -0.000 0.000 1.336 250 E HN 0.360 nan 8.360 nan 0.000 0.675 251 Q N 1.777 121.580 119.800 0.004 0.000 2.336 251 Q HA 0.018 4.358 4.340 -0.000 0.000 0.231 251 Q C -0.695 175.310 176.000 0.010 0.000 0.900 251 Q CA -0.114 55.692 55.803 0.006 0.000 0.966 251 Q CB -0.202 28.539 28.738 0.006 0.000 1.219 251 Q HN 0.153 nan 8.270 nan 0.000 0.412 252 D N 0.000 120.405 120.400 0.008 0.000 6.856 252 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 252 D CA 0.000 54.006 54.000 0.009 0.000 0.868 252 D CB 0.000 40.803 40.800 0.005 0.000 0.688 252 D HN 0.000 nan 8.370 nan 0.000 0.683