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 1wxg_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLQQQIIKAL GAKPQINAEE EIRRSVDFLK SYLQTYPFIK SLVLGISGGQ DATA SEQUENCE DSTLAGKLCQ MAINELRLET GNESLQFIAV RLPYGVXXXE QDCQDAIAFI DATA SEQUENCE QPDRVLTVNI KGAVLASEQA LREAGIELSD FVRGNEKARE RMKAQYSIAG DATA SEQUENCE MTSGVVVGTD HAAEAITGFF TKYGDGGTDI NPLYRLNKRQ GKQLLAALAC DATA SEQUENCE PEHLYKXXXX XXXXXXXXXX XXEVALGVTY DNIDDYLEGK NVPQQVARTI DATA SEQUENCE ENWYLKTEHK RRPPITVFDD FWKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.705 174.700 0.009 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 3 L N 0.997 122.242 121.223 0.036 0.000 2.141 3 L HA -0.036 4.305 4.340 0.003 0.000 0.209 3 L C 2.513 179.398 176.870 0.025 0.000 1.094 3 L CA 2.445 57.318 54.840 0.056 0.000 0.763 3 L CB -0.862 41.257 42.059 0.101 0.000 0.908 3 L HN 1.057 nan 8.230 nan 0.000 0.437 4 Q N -0.244 119.556 119.800 0.002 0.000 2.061 4 Q HA -0.284 4.058 4.340 0.003 0.000 0.204 4 Q C 2.096 177.977 176.000 -0.200 0.000 0.984 4 Q CA 2.201 57.892 55.803 -0.187 0.000 0.846 4 Q CB -0.047 28.437 28.738 -0.422 0.000 0.902 4 Q HN 0.599 nan 8.270 nan 0.000 0.421 5 Q N -0.128 119.595 119.800 -0.129 0.000 2.124 5 Q HA -0.219 4.122 4.340 0.003 0.000 0.202 5 Q C 2.076 178.038 176.000 -0.063 0.000 0.977 5 Q CA 1.583 57.328 55.803 -0.098 0.000 0.850 5 Q CB -0.071 28.628 28.738 -0.064 0.000 0.901 5 Q HN 0.482 nan 8.270 nan 0.000 0.429 6 Q N 0.580 120.357 119.800 -0.038 0.000 2.119 6 Q HA -0.143 4.199 4.340 0.003 0.000 0.201 6 Q C 1.964 177.949 176.000 -0.026 0.000 0.972 6 Q CA 0.971 56.771 55.803 -0.006 0.000 0.847 6 Q CB 0.086 28.843 28.738 0.032 0.000 0.903 6 Q HN 0.423 nan 8.270 nan 0.000 0.433 7 I N 0.364 120.872 120.570 -0.104 0.000 2.252 7 I HA -0.267 3.905 4.170 0.003 0.000 0.245 7 I C 2.224 178.275 176.117 -0.109 0.000 1.102 7 I CA 0.827 61.991 61.300 -0.227 0.000 1.385 7 I CB -0.208 37.551 38.000 -0.402 0.000 1.064 7 I HN 0.262 nan 8.210 nan 0.000 0.414 8 I N 0.930 121.442 120.570 -0.097 0.000 2.208 8 I HA -0.342 3.830 4.170 0.003 0.000 0.245 8 I C 2.684 178.774 176.117 -0.044 0.000 1.097 8 I CA 1.518 62.771 61.300 -0.079 0.000 1.363 8 I CB -0.349 37.584 38.000 -0.112 0.000 1.051 8 I HN 0.237 nan 8.210 nan 0.000 0.413 9 K N 1.280 121.663 120.400 -0.029 0.000 2.057 9 K HA -0.169 4.153 4.320 0.003 0.000 0.206 9 K C 2.213 178.833 176.600 0.034 0.000 1.050 9 K CA 1.432 57.719 56.287 -0.001 0.000 0.935 9 K CB -0.104 32.399 32.500 0.005 0.000 0.715 9 K HN 0.267 nan 8.250 nan 0.000 0.439 10 A N 1.252 124.105 122.820 0.056 0.000 1.940 10 A HA -0.100 4.221 4.320 0.003 0.000 0.219 10 A C 1.943 179.619 177.584 0.154 0.000 1.176 10 A CA 1.265 53.373 52.037 0.119 0.000 0.631 10 A CB -0.422 18.684 19.000 0.178 0.000 0.814 10 A HN 0.355 nan 8.150 nan 0.000 0.446 11 L N -1.355 119.917 121.223 0.082 0.000 2.592 11 L HA 0.217 4.559 4.340 0.003 0.000 0.227 11 L C 1.585 178.381 176.870 -0.123 0.000 1.127 11 L CA 0.403 55.237 54.840 -0.009 0.000 0.884 11 L CB -0.309 41.711 42.059 -0.064 0.000 1.065 11 L HN 0.558 nan 8.230 nan 0.000 0.457 12 G N 1.019 109.803 108.800 -0.026 0.000 2.179 12 G HA2 -0.296 3.666 3.960 0.003 0.000 0.257 12 G HA3 -0.296 3.666 3.960 0.003 0.000 0.257 12 G C 0.411 175.264 174.900 -0.078 0.000 1.010 12 G CA 0.255 45.334 45.100 -0.035 0.000 0.736 12 G HN 0.514 nan 8.290 nan 0.000 0.513 13 A N -0.595 122.173 122.820 -0.086 0.000 2.371 13 A HA 0.719 5.040 4.320 0.003 0.000 0.257 13 A C 0.525 178.070 177.584 -0.064 0.000 1.089 13 A CA 0.374 52.362 52.037 -0.082 0.000 0.794 13 A CB 0.592 19.549 19.000 -0.071 0.000 1.029 13 A HN 0.482 nan 8.150 nan 0.000 0.488 14 K N 1.881 122.245 120.400 -0.060 0.000 2.375 14 K HA 0.409 4.731 4.320 0.003 0.000 0.249 14 K C -2.277 174.293 176.600 -0.050 0.000 0.942 14 K CA -1.726 54.530 56.287 -0.052 0.000 0.806 14 K CB 2.055 34.528 32.500 -0.046 0.000 1.227 14 K HN 0.267 nan 8.250 nan 0.000 0.430 15 P HA -0.207 nan 4.420 nan 0.000 0.216 15 P C -0.662 176.615 177.300 -0.039 0.000 1.150 15 P CA 1.282 64.356 63.100 -0.044 0.000 0.837 15 P CB 0.283 31.957 31.700 -0.042 0.000 0.786 16 Q N -0.341 119.436 119.800 -0.038 0.000 2.379 16 Q HA 0.604 4.946 4.340 0.003 0.000 0.278 16 Q C -1.221 174.756 176.000 -0.038 0.000 1.068 16 Q CA -1.163 54.618 55.803 -0.037 0.000 0.816 16 Q CB 2.065 30.785 28.738 -0.031 0.000 1.387 16 Q HN -0.068 nan 8.270 nan 0.000 0.413 17 I N -1.423 119.122 120.570 -0.041 0.000 2.969 17 I HA 0.585 4.757 4.170 0.003 0.000 0.307 17 I C -1.248 174.846 176.117 -0.038 0.000 1.149 17 I CA -1.091 60.184 61.300 -0.041 0.000 1.008 17 I CB 2.070 40.040 38.000 -0.049 0.000 1.232 17 I HN 0.714 nan 8.210 nan 0.000 0.435 18 N N 2.343 121.023 118.700 -0.033 0.000 2.426 18 N HA 0.644 5.386 4.740 0.003 0.000 0.257 18 N C 0.784 176.274 175.510 -0.033 0.000 1.002 18 N CA 0.163 53.195 53.050 -0.029 0.000 0.942 18 N CB 1.848 40.322 38.487 -0.022 0.000 1.112 18 N HN 0.922 nan 8.380 nan 0.000 0.499 19 A N 3.913 126.710 122.820 -0.037 0.000 1.859 19 A HA -0.210 4.112 4.320 0.003 0.000 0.218 19 A C 1.795 179.360 177.584 -0.031 0.000 1.209 19 A CA 1.478 53.490 52.037 -0.042 0.000 0.639 19 A CB -0.689 18.284 19.000 -0.046 0.000 0.835 19 A HN 0.818 nan 8.150 nan 0.000 0.450 20 E N -0.633 119.553 120.200 -0.022 0.000 2.085 20 E HA -0.254 4.098 4.350 0.003 0.000 0.194 20 E C 2.000 178.592 176.600 -0.014 0.000 0.994 20 E CA 1.512 57.902 56.400 -0.016 0.000 0.801 20 E CB -0.434 29.259 29.700 -0.011 0.000 0.743 20 E HN 0.878 nan 8.360 nan 0.000 0.453 21 E N 0.616 120.807 120.200 -0.015 0.000 2.110 21 E HA -0.193 4.158 4.350 0.003 0.000 0.193 21 E C 1.808 178.400 176.600 -0.012 0.000 0.988 21 E CA 0.930 57.323 56.400 -0.012 0.000 0.804 21 E CB 0.213 29.905 29.700 -0.013 0.000 0.745 21 E HN 0.067 nan 8.360 nan 0.000 0.458 22 E N 0.503 120.692 120.200 -0.020 0.000 2.107 22 E HA -0.118 4.233 4.350 0.003 0.000 0.191 22 E C 2.200 178.793 176.600 -0.013 0.000 0.982 22 E CA 0.593 56.980 56.400 -0.021 0.000 0.809 22 E CB -0.147 29.532 29.700 -0.035 0.000 0.756 22 E HN 0.458 nan 8.360 nan 0.000 0.459 23 I N 1.021 121.581 120.570 -0.016 0.000 2.163 23 I HA -0.286 3.886 4.170 0.003 0.000 0.243 23 I C 2.341 178.457 176.117 -0.002 0.000 1.085 23 I CA 1.067 62.360 61.300 -0.012 0.000 1.347 23 I CB -0.142 37.849 38.000 -0.016 0.000 1.044 23 I HN -0.013 nan 8.210 nan 0.000 0.408 24 R N 0.343 120.843 120.500 0.000 0.000 2.092 24 R HA -0.102 4.239 4.340 0.003 0.000 0.231 24 R C 2.196 178.512 176.300 0.027 0.000 1.119 24 R CA 0.972 57.077 56.100 0.009 0.000 0.970 24 R CB -0.921 29.382 30.300 0.005 0.000 0.864 24 R HN 0.393 nan 8.270 nan 0.000 0.440 25 R N 0.375 120.889 120.500 0.024 0.000 2.081 25 R HA -0.058 4.284 4.340 0.003 0.000 0.235 25 R C 2.038 178.388 176.300 0.085 0.000 1.131 25 R CA 1.782 57.904 56.100 0.038 0.000 0.960 25 R CB 0.044 30.347 30.300 0.006 0.000 0.856 25 R HN 0.097 nan 8.270 nan 0.000 0.436 26 S N -0.208 115.537 115.700 0.075 0.000 2.371 26 S HA -0.070 4.402 4.470 0.003 0.000 0.224 26 S C 1.918 176.610 174.600 0.153 0.000 1.029 26 S CA 1.106 59.391 58.200 0.141 0.000 0.978 26 S CB -0.005 63.243 63.200 0.080 0.000 0.833 26 S HN 0.132 nan 8.310 nan 0.000 0.466 27 V N 2.516 122.469 119.914 0.065 0.000 2.295 27 V HA -0.171 3.950 4.120 0.003 0.000 0.246 27 V C 1.990 178.108 176.094 0.040 0.000 1.049 27 V CA 1.790 64.103 62.300 0.022 0.000 1.024 27 V CB -0.672 31.146 31.823 -0.009 0.000 0.648 27 V HN 0.370 nan 8.190 nan 0.000 0.447 28 D N -0.521 119.920 120.400 0.068 0.000 2.178 28 D HA -0.161 4.480 4.640 0.003 0.000 0.201 28 D C 1.835 178.211 176.300 0.127 0.000 0.980 28 D CA 1.082 55.127 54.000 0.074 0.000 0.842 28 D CB -0.278 40.564 40.800 0.071 0.000 0.948 28 D HN 0.468 nan 8.370 nan 0.000 0.472 29 F N 1.541 121.501 119.950 0.016 0.000 2.075 29 F HA -0.113 4.416 4.527 0.003 0.000 0.297 29 F C 2.012 177.846 175.800 0.057 0.000 1.113 29 F CA 1.152 59.174 58.000 0.036 0.000 1.218 29 F CB -0.600 38.410 39.000 0.017 0.000 0.984 29 F HN -0.123 nan 8.300 nan 0.000 0.472 30 L N 0.160 121.233 121.223 -0.251 0.000 2.046 30 L HA -0.225 4.117 4.340 0.003 0.000 0.208 30 L C 2.501 179.279 176.870 -0.154 0.000 1.077 30 L CA 1.677 56.319 54.840 -0.330 0.000 0.747 30 L CB -0.792 41.156 42.059 -0.184 0.000 0.896 30 L HN 0.100 nan 8.230 nan 0.000 0.432 31 K N -0.448 119.907 120.400 -0.075 0.000 2.026 31 K HA -0.172 4.150 4.320 0.003 0.000 0.208 31 K C 2.433 179.013 176.600 -0.033 0.000 1.048 31 K CA 1.636 57.897 56.287 -0.044 0.000 0.929 31 K CB -0.295 32.191 32.500 -0.024 0.000 0.713 31 K HN 0.121 nan 8.250 nan 0.000 0.439 32 S N 0.198 115.892 115.700 -0.010 0.000 2.368 32 S HA -0.208 4.264 4.470 0.003 0.000 0.225 32 S C 1.946 176.541 174.600 -0.009 0.000 1.030 32 S CA 1.057 59.260 58.200 0.006 0.000 0.999 32 S CB -0.349 62.893 63.200 0.070 0.000 0.844 32 S HN 0.360 nan 8.310 nan 0.000 0.459 33 Y N 1.199 121.410 120.300 -0.147 0.000 2.145 33 Y HA -0.060 4.491 4.550 0.002 0.000 0.286 33 Y C 1.934 177.804 175.900 -0.050 0.000 1.145 33 Y CA 1.552 59.588 58.100 -0.106 0.000 1.148 33 Y CB -0.422 37.864 38.460 -0.291 0.000 0.981 33 Y HN 0.257 nan 8.280 nan 0.000 0.507 34 L N 0.190 121.412 121.223 -0.002 0.000 2.131 34 L HA -0.225 4.116 4.340 0.003 0.000 0.210 34 L C 2.242 179.041 176.870 -0.119 0.000 1.092 34 L CA 1.701 56.502 54.840 -0.066 0.000 0.759 34 L CB -0.977 41.052 42.059 -0.049 0.000 0.903 34 L HN 0.312 nan 8.230 nan 0.000 0.435 35 Q N -1.716 118.018 119.800 -0.109 0.000 2.311 35 Q HA -0.081 4.261 4.340 0.003 0.000 0.203 35 Q C 1.792 177.686 176.000 -0.177 0.000 0.954 35 Q CA 1.377 57.111 55.803 -0.114 0.000 0.885 35 Q CB 0.077 28.768 28.738 -0.079 0.000 0.963 35 Q HN 0.472 nan 8.270 nan 0.000 0.471 36 T N -0.727 113.665 114.554 -0.269 0.000 3.035 36 T HA -0.025 4.327 4.350 0.003 0.000 0.259 36 T C -0.191 174.088 174.700 -0.701 0.000 1.078 36 T CA 0.771 62.594 62.100 -0.462 0.000 1.132 36 T CB 0.106 68.642 68.868 -0.553 0.000 0.900 36 T HN 0.154 nan 8.240 nan 0.000 0.480 37 Y N 1.480 121.546 120.300 -0.389 0.000 2.747 37 Y HA 0.300 4.852 4.550 0.003 0.000 0.362 37 Y C -1.915 173.654 175.900 -0.551 0.000 1.026 37 Y CA -2.966 54.829 58.100 -0.507 0.000 1.135 37 Y CB 1.087 39.064 38.460 -0.806 0.000 1.175 37 Y HN 0.053 nan 8.280 nan 0.000 0.643 38 P HA -0.193 nan 4.420 nan 0.000 0.234 38 P C 0.931 178.217 177.300 -0.023 0.000 1.162 38 P CA 1.159 64.208 63.100 -0.085 0.000 0.759 38 P CB -0.302 31.387 31.700 -0.020 0.000 0.813 39 F N -1.550 118.429 119.950 0.049 0.000 2.710 39 F HA 0.257 4.786 4.527 0.003 0.000 0.298 39 F C 1.020 176.845 175.800 0.042 0.000 1.137 39 F CA -0.768 57.257 58.000 0.042 0.000 1.444 39 F CB -1.227 37.802 39.000 0.048 0.000 1.111 39 F HN -0.302 nan 8.300 nan 0.000 0.580 40 I N 2.413 122.754 120.570 -0.382 0.000 2.396 40 I HA 0.102 4.274 4.170 0.003 0.000 0.289 40 I C 0.678 176.749 176.117 -0.076 0.000 1.056 40 I CA 0.120 61.295 61.300 -0.208 0.000 1.365 40 I CB 1.141 38.975 38.000 -0.276 0.000 1.407 40 I HN 0.182 nan 8.210 nan 0.000 0.509 41 K N 3.286 123.678 120.400 -0.013 0.000 2.380 41 K HA 0.250 4.572 4.320 0.003 0.000 0.198 41 K C -0.118 176.484 176.600 0.004 0.000 1.070 41 K CA 0.111 56.398 56.287 0.000 0.000 1.040 41 K CB 0.649 33.160 32.500 0.019 0.000 0.903 41 K HN 0.497 nan 8.250 nan 0.000 0.549 42 S N 0.654 116.355 115.700 0.002 0.000 2.546 42 S HA 0.474 4.946 4.470 0.003 0.000 0.274 42 S C -1.112 173.499 174.600 0.019 0.000 1.121 42 S CA -0.841 57.366 58.200 0.013 0.000 0.887 42 S CB 1.868 65.066 63.200 -0.004 0.000 1.094 42 S HN 0.034 nan 8.310 nan 0.000 0.474 43 L N 2.312 123.581 121.223 0.078 0.000 2.313 43 L HA 0.647 4.989 4.340 0.003 0.000 0.283 43 L C -1.045 175.910 176.870 0.141 0.000 1.013 43 L CA -0.843 54.066 54.840 0.115 0.000 0.816 43 L CB 1.551 43.716 42.059 0.177 0.000 1.236 43 L HN 0.350 nan 8.230 nan 0.000 0.419 44 V N 4.775 124.712 119.914 0.038 0.000 2.417 44 V HA 0.528 4.650 4.120 0.003 0.000 0.291 44 V C -0.478 175.629 176.094 0.022 0.000 1.024 44 V CA -0.570 61.711 62.300 -0.032 0.000 0.861 44 V CB 2.117 33.873 31.823 -0.111 0.000 0.985 44 V HN 0.483 nan 8.190 nan 0.000 0.436 45 L N 4.325 125.576 121.223 0.047 0.000 2.464 45 L HA 0.880 5.221 4.340 0.003 0.000 0.266 45 L C 0.216 177.111 176.870 0.041 0.000 0.965 45 L CA 0.050 54.953 54.840 0.104 0.000 0.833 45 L CB 2.034 44.279 42.059 0.309 0.000 1.296 45 L HN 0.687 nan 8.230 nan 0.000 0.405 46 G N 5.501 114.321 108.800 0.033 0.000 2.370 46 G HA2 0.502 4.464 3.960 0.003 0.000 0.272 46 G HA3 0.502 4.464 3.960 0.003 0.000 0.272 46 G C -0.567 174.366 174.900 0.055 0.000 1.208 46 G CA -0.371 44.744 45.100 0.026 0.000 0.856 46 G HN 0.455 nan 8.290 nan 0.000 0.500 47 I N 2.377 122.977 120.570 0.050 0.000 2.377 47 I HA 0.226 4.398 4.170 0.003 0.000 0.293 47 I C 1.011 177.163 176.117 0.059 0.000 0.987 47 I CA -0.553 60.790 61.300 0.071 0.000 1.185 47 I CB 1.715 39.761 38.000 0.077 0.000 1.341 47 I HN 0.591 nan 8.210 nan 0.000 0.455 48 S N 2.342 118.081 115.700 0.066 0.000 2.603 48 S HA 0.269 4.741 4.470 0.003 0.000 0.232 48 S C 1.163 175.799 174.600 0.060 0.000 1.016 48 S CA 0.260 58.496 58.200 0.059 0.000 0.976 48 S CB 0.745 63.980 63.200 0.058 0.000 0.921 48 S HN 1.063 nan 8.310 nan 0.000 0.516 49 G N 0.422 109.262 108.800 0.065 0.000 2.143 49 G HA2 -0.062 3.899 3.960 0.003 0.000 0.249 49 G HA3 -0.062 3.899 3.960 0.003 0.000 0.249 49 G C 0.413 175.342 174.900 0.047 0.000 0.981 49 G CA -0.089 45.045 45.100 0.058 0.000 0.665 49 G HN 1.114 nan 8.290 nan 0.000 0.528 50 G N -1.634 107.200 108.800 0.056 0.000 2.601 50 G HA2 0.581 4.543 3.960 0.003 0.000 0.317 50 G HA3 0.581 4.543 3.960 0.003 0.000 0.317 50 G C 0.652 175.586 174.900 0.056 0.000 1.246 50 G CA 0.744 45.875 45.100 0.053 0.000 1.012 50 G HN 0.388 nan 8.290 nan 0.000 0.494 51 Q N -0.828 119.003 119.800 0.052 0.000 1.985 51 Q HA -0.196 4.146 4.340 0.003 0.000 0.207 51 Q C 1.799 177.818 176.000 0.032 0.000 0.996 51 Q CA 2.440 58.268 55.803 0.042 0.000 0.851 51 Q CB -0.201 28.540 28.738 0.005 0.000 0.921 51 Q HN 0.586 nan 8.270 nan 0.000 0.418 52 D N 0.151 120.580 120.400 0.047 0.000 2.092 52 D HA -0.166 4.476 4.640 0.003 0.000 0.193 52 D C 2.122 178.470 176.300 0.080 0.000 0.994 52 D CA 1.967 56.013 54.000 0.077 0.000 0.828 52 D CB -0.575 40.319 40.800 0.156 0.000 0.963 52 D HN 0.431 nan 8.370 nan 0.000 0.450 53 S N -0.332 115.419 115.700 0.085 0.000 2.423 53 S HA -0.093 4.379 4.470 0.003 0.000 0.231 53 S C 1.975 176.638 174.600 0.105 0.000 1.014 53 S CA 1.298 59.553 58.200 0.092 0.000 0.965 53 S CB -0.526 62.728 63.200 0.091 0.000 0.785 53 S HN 0.139 nan 8.310 nan 0.000 0.495 54 T N 2.632 117.251 114.554 0.108 0.000 2.812 54 T HA 0.109 4.461 4.350 0.003 0.000 0.264 54 T C 1.645 176.438 174.700 0.156 0.000 1.042 54 T CA 1.151 63.343 62.100 0.154 0.000 1.140 54 T CB -0.488 68.472 68.868 0.154 0.000 0.870 54 T HN 0.324 nan 8.240 nan 0.000 0.445 55 L N 1.781 123.064 121.223 0.100 0.000 2.017 55 L HA 0.127 4.469 4.340 0.003 0.000 0.208 55 L C 2.607 179.491 176.870 0.023 0.000 1.073 55 L CA 1.992 56.871 54.840 0.065 0.000 0.745 55 L CB -1.188 40.874 42.059 0.004 0.000 0.894 55 L HN 0.204 nan 8.230 nan 0.000 0.432 56 A N -0.374 122.460 122.820 0.023 0.000 1.908 56 A HA -0.094 4.228 4.320 0.003 0.000 0.218 56 A C 2.353 179.887 177.584 -0.085 0.000 1.181 56 A CA 1.670 53.702 52.037 -0.009 0.000 0.627 56 A CB -1.684 17.333 19.000 0.028 0.000 0.818 56 A HN 0.558 nan 8.150 nan 0.000 0.445 57 G N -0.367 108.414 108.800 -0.031 0.000 2.440 57 G HA2 -0.286 3.676 3.960 0.003 0.000 0.218 57 G HA3 -0.286 3.676 3.960 0.003 0.000 0.218 57 G C 1.641 176.359 174.900 -0.303 0.000 1.154 57 G CA 1.538 46.571 45.100 -0.111 0.000 0.767 57 G HN 0.536 nan 8.290 nan 0.000 0.552 58 K N 0.386 120.690 120.400 -0.160 0.000 2.057 58 K HA 0.115 4.437 4.320 0.003 0.000 0.206 58 K C 2.478 178.929 176.600 -0.248 0.000 1.050 58 K CA 0.809 56.955 56.287 -0.235 0.000 0.935 58 K CB -0.509 31.883 32.500 -0.180 0.000 0.715 58 K HN 0.356 nan 8.250 nan 0.000 0.439 59 L N -0.261 120.847 121.223 -0.191 0.000 2.046 59 L HA -0.234 4.107 4.340 0.003 0.000 0.208 59 L C 2.473 179.194 176.870 -0.247 0.000 1.077 59 L CA 1.121 55.862 54.840 -0.165 0.000 0.747 59 L CB -0.598 41.406 42.059 -0.092 0.000 0.896 59 L HN 0.254 nan 8.230 nan 0.000 0.432 60 C N -0.595 118.463 119.300 -0.403 0.000 2.432 60 C HA -0.183 4.279 4.460 0.003 0.000 0.277 60 C C 2.899 177.550 174.990 -0.565 0.000 1.249 60 C CA 0.835 59.523 59.018 -0.550 0.000 1.725 60 C CB -0.605 26.570 27.740 -0.941 0.000 2.028 60 C HN 0.518 nan 8.230 nan 0.000 0.477 61 Q N 0.444 119.838 119.800 -0.676 0.000 2.119 61 Q HA -0.059 4.282 4.340 0.003 0.000 0.201 61 Q C 2.070 177.958 176.000 -0.187 0.000 0.972 61 Q CA 1.732 57.333 55.803 -0.336 0.000 0.847 61 Q CB -0.396 28.216 28.738 -0.210 0.000 0.903 61 Q HN 0.643 nan 8.270 nan 0.000 0.433 62 M N -0.986 118.496 119.600 -0.196 0.000 2.159 62 M HA -0.127 4.355 4.480 0.003 0.000 0.263 62 M C 2.080 178.320 176.300 -0.100 0.000 1.063 62 M CA 1.475 56.698 55.300 -0.128 0.000 1.110 62 M CB -0.307 32.221 32.600 -0.119 0.000 1.374 62 M HN 0.316 nan 8.290 nan 0.000 0.411 63 A N 0.644 123.393 122.820 -0.118 0.000 1.877 63 A HA -0.132 4.190 4.320 0.003 0.000 0.216 63 A C 2.019 179.562 177.584 -0.068 0.000 1.186 63 A CA 1.268 53.252 52.037 -0.087 0.000 0.620 63 A CB -0.654 18.285 19.000 -0.101 0.000 0.822 63 A HN 0.361 nan 8.150 nan 0.000 0.443 64 I N 0.630 121.157 120.570 -0.072 0.000 2.252 64 I HA -0.234 3.938 4.170 0.003 0.000 0.245 64 I C 2.083 178.186 176.117 -0.024 0.000 1.102 64 I CA 1.463 62.745 61.300 -0.030 0.000 1.385 64 I CB -1.911 36.096 38.000 0.012 0.000 1.064 64 I HN 0.457 nan 8.210 nan 0.000 0.414 65 N N 0.577 119.256 118.700 -0.034 0.000 2.061 65 N HA -0.227 4.515 4.740 0.003 0.000 0.193 65 N C 1.680 177.174 175.510 -0.026 0.000 1.030 65 N CA 1.430 54.463 53.050 -0.027 0.000 0.856 65 N CB -0.050 38.414 38.487 -0.038 0.000 1.023 65 N HN 0.470 nan 8.380 nan 0.000 0.424 66 E N 0.889 121.069 120.200 -0.032 0.000 2.047 66 E HA -0.131 4.221 4.350 0.003 0.000 0.191 66 E C 2.133 178.719 176.600 -0.022 0.000 0.987 66 E CA 0.680 57.064 56.400 -0.027 0.000 0.799 66 E CB -0.107 29.576 29.700 -0.029 0.000 0.752 66 E HN 0.336 nan 8.360 nan 0.000 0.449 67 L N 0.697 121.905 121.223 -0.025 0.000 2.079 67 L HA -0.215 4.127 4.340 0.003 0.000 0.210 67 L C 2.608 179.468 176.870 -0.017 0.000 1.081 67 L CA 1.195 56.021 54.840 -0.023 0.000 0.752 67 L CB -0.276 41.767 42.059 -0.026 0.000 0.896 67 L HN 0.088 nan 8.230 nan 0.000 0.433 68 R N -0.237 120.255 120.500 -0.014 0.000 2.070 68 R HA -0.147 4.195 4.340 0.003 0.000 0.233 68 R C 2.288 178.582 176.300 -0.010 0.000 1.137 68 R CA 1.268 57.362 56.100 -0.010 0.000 0.945 68 R CB -0.397 29.899 30.300 -0.006 0.000 0.845 68 R HN 0.298 nan 8.270 nan 0.000 0.430 69 L N 0.606 121.822 121.223 -0.011 0.000 2.083 69 L HA -0.184 4.158 4.340 0.003 0.000 0.209 69 L C 2.184 179.048 176.870 -0.010 0.000 1.083 69 L CA 1.455 56.289 54.840 -0.010 0.000 0.752 69 L CB -0.361 41.691 42.059 -0.011 0.000 0.899 69 L HN 0.289 nan 8.230 nan 0.000 0.433 70 E N -0.681 119.512 120.200 -0.012 0.000 2.072 70 E HA -0.159 4.193 4.350 0.003 0.000 0.190 70 E C 2.077 178.670 176.600 -0.012 0.000 0.982 70 E CA 1.759 58.151 56.400 -0.012 0.000 0.803 70 E CB -0.009 29.683 29.700 -0.014 0.000 0.755 70 E HN 0.552 nan 8.360 nan 0.000 0.453 71 T N -3.563 110.983 114.554 -0.013 0.000 3.037 71 T HA 0.258 4.610 4.350 0.003 0.000 0.252 71 T C 1.644 176.339 174.700 -0.009 0.000 1.073 71 T CA 0.615 62.708 62.100 -0.013 0.000 1.091 71 T CB 0.736 69.594 68.868 -0.016 0.000 0.935 71 T HN 0.283 nan 8.240 nan 0.000 0.488 72 G N 1.755 110.550 108.800 -0.008 0.000 2.176 72 G HA2 -0.267 3.695 3.960 0.003 0.000 0.253 72 G HA3 -0.267 3.695 3.960 0.003 0.000 0.253 72 G C 0.079 174.976 174.900 -0.004 0.000 0.979 72 G CA 0.046 45.142 45.100 -0.006 0.000 0.641 72 G HN 0.745 nan 8.290 nan 0.000 0.530 73 N N 1.283 119.980 118.700 -0.005 0.000 2.416 73 N HA 0.158 4.900 4.740 0.003 0.000 0.271 73 N C 1.093 176.602 175.510 -0.001 0.000 1.245 73 N CA 0.578 53.626 53.050 -0.003 0.000 0.940 73 N CB 0.613 39.097 38.487 -0.005 0.000 1.175 73 N HN 0.627 nan 8.380 nan 0.000 0.483 74 E N 1.680 121.880 120.200 0.000 0.000 2.482 74 E HA -0.072 4.280 4.350 0.003 0.000 0.196 74 E C 0.860 177.462 176.600 0.003 0.000 1.047 74 E CA 0.402 56.803 56.400 0.002 0.000 0.869 74 E CB 0.287 29.988 29.700 0.001 0.000 0.836 74 E HN 0.674 nan 8.360 nan 0.000 0.520 75 S N -0.382 115.320 115.700 0.004 0.000 2.528 75 S HA 0.093 4.565 4.470 0.003 0.000 0.219 75 S C 0.872 175.476 174.600 0.007 0.000 0.985 75 S CA -0.331 57.873 58.200 0.006 0.000 0.914 75 S CB -0.180 63.026 63.200 0.009 0.000 0.776 75 S HN 0.106 nan 8.310 nan 0.000 0.526 76 L N 2.530 123.757 121.223 0.006 0.000 2.456 76 L HA 0.357 4.699 4.340 0.003 0.000 0.272 76 L C 0.190 177.072 176.870 0.020 0.000 1.189 76 L CA -0.061 54.784 54.840 0.009 0.000 0.846 76 L CB 0.380 42.441 42.059 0.003 0.000 1.111 76 L HN 0.515 nan 8.230 nan 0.000 0.475 77 Q N 2.340 122.159 119.800 0.033 0.000 2.527 77 Q HA 0.413 4.754 4.340 0.003 0.000 0.280 77 Q C -1.643 174.422 176.000 0.108 0.000 0.977 77 Q CA -0.887 54.948 55.803 0.054 0.000 0.837 77 Q CB 1.734 30.483 28.738 0.018 0.000 1.454 77 Q HN 0.370 nan 8.270 nan 0.000 0.387 78 F N 3.147 123.076 119.950 -0.035 0.000 2.415 78 F HA 0.634 5.163 4.527 0.003 0.000 0.348 78 F C -1.354 174.426 175.800 -0.033 0.000 1.119 78 F CA -1.305 56.672 58.000 -0.039 0.000 1.069 78 F CB 0.934 39.909 39.000 -0.041 0.000 1.124 78 F HN 0.567 nan 8.300 nan 0.000 0.472 79 I N 6.645 126.840 120.570 -0.626 0.000 2.354 79 I HA 0.445 4.617 4.170 0.003 0.000 0.286 79 I C -0.243 175.352 176.117 -0.870 0.000 1.007 79 I CA -0.852 60.080 61.300 -0.613 0.000 1.167 79 I CB 1.261 39.096 38.000 -0.275 0.000 1.320 79 I HN 0.781 nan 8.210 nan 0.000 0.458 80 A N 6.850 129.156 122.820 -0.857 0.000 2.301 80 A HA 0.690 5.012 4.320 0.003 0.000 0.298 80 A C -0.363 177.072 177.584 -0.248 0.000 1.185 80 A CA -0.362 51.351 52.037 -0.539 0.000 0.830 80 A CB 0.730 19.522 19.000 -0.347 0.000 1.112 80 A HN 0.479 nan 8.150 nan 0.000 0.508 81 V N 4.222 124.049 119.914 -0.144 0.000 2.378 81 V HA 0.357 4.479 4.120 0.003 0.000 0.288 81 V C 0.215 176.289 176.094 -0.033 0.000 1.016 81 V CA -0.582 61.669 62.300 -0.082 0.000 0.840 81 V CB 1.264 33.045 31.823 -0.069 0.000 0.994 81 V HN 0.944 nan 8.190 nan 0.000 0.431 82 R N 4.677 125.164 120.500 -0.022 0.000 2.254 82 R HA 0.608 4.950 4.340 0.003 0.000 0.318 82 R C -0.797 175.509 176.300 0.010 0.000 1.031 82 R CA -0.405 55.697 56.100 0.003 0.000 0.905 82 R CB 1.039 31.342 30.300 0.006 0.000 1.050 82 R HN 0.616 nan 8.270 nan 0.000 0.456 83 L N 5.240 126.479 121.223 0.026 0.000 2.732 83 L HA 0.306 4.648 4.340 0.003 0.000 0.246 83 L C -2.062 174.845 176.870 0.060 0.000 1.407 83 L CA -1.688 53.174 54.840 0.037 0.000 0.861 83 L CB 1.059 43.140 42.059 0.038 0.000 1.161 83 L HN 0.369 nan 8.230 nan 0.000 0.510 84 P HA -0.049 nan 4.420 nan 0.000 0.274 84 P C -1.226 176.143 177.300 0.116 0.000 1.231 84 P CA -0.115 63.032 63.100 0.078 0.000 0.790 84 P CB 0.991 32.718 31.700 0.046 0.000 0.951 85 Y N 2.405 122.709 120.300 0.008 0.000 2.595 85 Y HA 0.446 4.998 4.550 0.003 0.000 0.336 85 Y C 1.111 177.015 175.900 0.007 0.000 0.996 85 Y CA 1.087 59.191 58.100 0.006 0.000 1.260 85 Y CB -0.121 38.342 38.460 0.005 0.000 1.108 85 Y HN 0.915 nan 8.280 nan 0.000 0.509 86 G N 2.947 111.590 108.800 -0.262 0.000 2.536 86 G HA2 -0.269 3.693 3.960 0.003 0.000 0.277 86 G HA3 -0.269 3.693 3.960 0.003 0.000 0.277 86 G C -0.683 174.173 174.900 -0.074 0.000 1.155 86 G CA 0.006 44.976 45.100 -0.216 0.000 0.960 86 G HN 1.107 nan 8.290 nan 0.000 0.544 92 Q N 0.728 120.555 119.800 0.045 0.000 2.398 92 Q HA 0.005 4.346 4.340 0.003 0.000 0.204 92 Q C 0.717 176.761 176.000 0.073 0.000 0.932 92 Q CA 0.795 56.627 55.803 0.049 0.000 0.916 92 Q CB 0.370 29.130 28.738 0.036 0.000 1.024 92 Q HN 0.284 nan 8.270 nan 0.000 0.504 93 D N -0.464 119.985 120.400 0.080 0.000 2.178 93 D HA -0.112 4.530 4.640 0.003 0.000 0.202 93 D C 1.763 178.106 176.300 0.073 0.000 0.974 93 D CA 0.642 54.698 54.000 0.094 0.000 0.841 93 D CB -0.097 40.749 40.800 0.078 0.000 0.953 93 D HN 0.211 nan 8.370 nan 0.000 0.478 94 C N 0.719 120.057 119.300 0.064 0.000 2.440 94 C HA -0.071 4.391 4.460 0.003 0.000 0.278 94 C C 2.594 177.625 174.990 0.068 0.000 1.295 94 C CA 0.322 59.378 59.018 0.063 0.000 1.738 94 C CB -0.528 27.243 27.740 0.052 0.000 1.987 94 C HN 0.356 nan 8.230 nan 0.000 0.492 95 Q N 0.911 120.750 119.800 0.065 0.000 2.084 95 Q HA -0.141 4.201 4.340 0.003 0.000 0.202 95 Q C 1.725 177.777 176.000 0.086 0.000 0.978 95 Q CA 1.600 57.442 55.803 0.066 0.000 0.844 95 Q CB -0.657 28.115 28.738 0.055 0.000 0.898 95 Q HN 0.636 nan 8.270 nan 0.000 0.426 96 D N 0.602 121.063 120.400 0.101 0.000 2.117 96 D HA -0.116 4.526 4.640 0.003 0.000 0.197 96 D C 1.761 178.138 176.300 0.128 0.000 0.987 96 D CA 1.505 55.579 54.000 0.124 0.000 0.829 96 D CB -0.229 40.677 40.800 0.177 0.000 0.961 96 D HN 0.243 nan 8.370 nan 0.000 0.460 97 A N 0.728 123.614 122.820 0.110 0.000 1.908 97 A HA -0.162 4.160 4.320 0.003 0.000 0.218 97 A C 2.391 180.094 177.584 0.198 0.000 1.181 97 A CA 1.036 53.169 52.037 0.161 0.000 0.627 97 A CB -0.765 18.308 19.000 0.121 0.000 0.818 97 A HN 0.215 nan 8.150 nan 0.000 0.445 98 I N -0.314 120.337 120.570 0.135 0.000 2.226 98 I HA -0.283 3.888 4.170 0.003 0.000 0.245 98 I C 2.949 179.132 176.117 0.110 0.000 1.100 98 I CA 1.084 62.450 61.300 0.110 0.000 1.374 98 I CB -0.378 37.666 38.000 0.072 0.000 1.057 98 I HN 0.364 nan 8.210 nan 0.000 0.413 99 A N 0.482 123.375 122.820 0.122 0.000 1.972 99 A HA -0.250 4.072 4.320 0.003 0.000 0.219 99 A C 2.189 179.867 177.584 0.157 0.000 1.169 99 A CA 1.433 53.541 52.037 0.117 0.000 0.635 99 A CB -0.810 18.259 19.000 0.115 0.000 0.810 99 A HN 0.485 nan 8.150 nan 0.000 0.446 100 F N 0.313 120.286 119.950 0.038 0.000 2.234 100 F HA 0.033 4.562 4.527 0.003 0.000 0.296 100 F C 1.802 177.622 175.800 0.034 0.000 1.089 100 F CA 1.144 59.163 58.000 0.032 0.000 1.343 100 F CB -0.156 38.857 39.000 0.022 0.000 1.040 100 F HN 0.156 nan 8.300 nan 0.000 0.498 101 I N -0.090 120.420 120.570 -0.101 0.000 2.406 101 I HA -0.168 4.003 4.170 0.003 0.000 0.249 101 I C 0.652 176.715 176.117 -0.090 0.000 1.122 101 I CA 0.739 61.931 61.300 -0.181 0.000 1.431 101 I CB -0.506 37.522 38.000 0.046 0.000 1.087 101 I HN 0.101 nan 8.210 nan 0.000 0.424 102 Q N 0.680 120.476 119.800 -0.008 0.000 2.459 102 Q HA -0.147 4.195 4.340 0.003 0.000 0.322 102 Q C -2.144 173.889 176.000 0.056 0.000 1.427 102 Q CA -0.351 55.459 55.803 0.012 0.000 0.861 102 Q CB -1.548 27.177 28.738 -0.022 0.000 1.137 102 Q HN 0.374 nan 8.270 nan 0.000 0.394 103 P HA -0.027 nan 4.420 nan 0.000 0.272 103 P C 0.224 177.566 177.300 0.070 0.000 1.223 103 P CA -0.083 63.127 63.100 0.182 0.000 0.784 103 P CB 0.695 32.454 31.700 0.099 0.000 0.923 104 D N 0.702 121.150 120.400 0.079 0.000 2.144 104 D HA -0.085 4.557 4.640 0.003 0.000 0.199 104 D C 1.027 177.308 176.300 -0.033 0.000 0.984 104 D CA 1.582 55.595 54.000 0.022 0.000 0.834 104 D CB 0.366 41.186 40.800 0.034 0.000 0.955 104 D HN 0.417 nan 8.370 nan 0.000 0.465 105 R N -0.367 120.074 120.500 -0.099 0.000 2.626 105 R HA 0.433 4.775 4.340 0.003 0.000 0.274 105 R C -2.014 174.188 176.300 -0.164 0.000 1.031 105 R CA -0.468 55.565 56.100 -0.111 0.000 0.898 105 R CB 2.098 32.333 30.300 -0.109 0.000 1.222 105 R HN -0.264 nan 8.270 nan 0.000 0.455 106 V N 5.569 125.417 119.914 -0.110 0.000 2.443 106 V HA 0.448 4.570 4.120 0.003 0.000 0.293 106 V C -0.462 175.585 176.094 -0.079 0.000 1.021 106 V CA -0.715 61.522 62.300 -0.105 0.000 0.848 106 V CB 1.634 33.421 31.823 -0.060 0.000 0.998 106 V HN 0.592 nan 8.190 nan 0.000 0.424 107 L N 3.735 124.906 121.223 -0.086 0.000 2.329 107 L HA 0.677 5.018 4.340 0.003 0.000 0.279 107 L C 0.024 176.868 176.870 -0.043 0.000 1.014 107 L CA -0.287 54.517 54.840 -0.060 0.000 0.814 107 L CB 2.311 44.332 42.059 -0.064 0.000 1.257 107 L HN 0.545 nan 8.230 nan 0.000 0.424 108 T N 2.423 116.961 114.554 -0.027 0.000 2.791 108 T HA 0.475 4.827 4.350 0.003 0.000 0.288 108 T C -0.376 174.317 174.700 -0.011 0.000 0.999 108 T CA -0.371 61.719 62.100 -0.015 0.000 0.952 108 T CB 1.486 70.349 68.868 -0.010 0.000 0.938 108 T HN 0.176 nan 8.240 nan 0.000 0.444 109 V N 4.577 124.488 119.914 -0.005 0.000 2.407 109 V HA 0.403 4.525 4.120 0.003 0.000 0.291 109 V C 0.096 176.196 176.094 0.010 0.000 1.018 109 V CA -1.110 61.190 62.300 0.001 0.000 0.842 109 V CB 1.526 33.351 31.823 0.003 0.000 0.996 109 V HN 0.756 nan 8.190 nan 0.000 0.426 110 N N 4.590 123.292 118.700 0.003 0.000 2.406 110 N HA 0.239 4.980 4.740 0.003 0.000 0.251 110 N C 0.915 176.431 175.510 0.010 0.000 1.069 110 N CA -0.311 52.739 53.050 0.001 0.000 0.947 110 N CB 1.439 39.911 38.487 -0.025 0.000 1.111 110 N HN 0.828 nan 8.380 nan 0.000 0.497 111 I N 1.182 121.780 120.570 0.048 0.000 3.564 111 I HA 0.037 4.209 4.170 0.003 0.000 0.294 111 I C 1.854 178.028 176.117 0.096 0.000 1.289 111 I CA 0.151 61.501 61.300 0.082 0.000 1.325 111 I CB 0.118 38.194 38.000 0.126 0.000 1.039 111 I HN 0.343 nan 8.210 nan 0.000 0.474 112 K N 2.132 122.515 120.400 -0.028 0.000 2.032 112 K HA -0.117 4.204 4.320 0.003 0.000 0.209 112 K C 2.173 178.735 176.600 -0.065 0.000 1.048 112 K CA 1.898 58.062 56.287 -0.204 0.000 0.927 112 K CB -0.510 31.695 32.500 -0.492 0.000 0.712 112 K HN 0.481 nan 8.250 nan 0.000 0.441 113 G N 0.275 109.045 108.800 -0.050 0.000 2.440 113 G HA2 -0.300 3.662 3.960 0.003 0.000 0.218 113 G HA3 -0.300 3.662 3.960 0.003 0.000 0.218 113 G C 1.555 176.463 174.900 0.013 0.000 1.154 113 G CA 1.083 46.170 45.100 -0.021 0.000 0.767 113 G HN 0.470 nan 8.290 nan 0.000 0.552 114 A N -0.048 122.790 122.820 0.030 0.000 1.898 114 A HA 0.133 4.454 4.320 0.003 0.000 0.216 114 A C 2.605 180.225 177.584 0.060 0.000 1.181 114 A CA 1.742 53.803 52.037 0.041 0.000 0.620 114 A CB -0.584 18.441 19.000 0.042 0.000 0.819 114 A HN 0.261 nan 8.150 nan 0.000 0.442 115 V N 0.213 120.187 119.914 0.101 0.000 2.343 115 V HA -0.245 3.877 4.120 0.003 0.000 0.247 115 V C 2.529 178.689 176.094 0.110 0.000 1.051 115 V CA 1.862 64.240 62.300 0.129 0.000 1.036 115 V CB -0.720 31.257 31.823 0.256 0.000 0.654 115 V HN 0.558 nan 8.190 nan 0.000 0.451 116 L N -0.159 121.125 121.223 0.101 0.000 2.141 116 L HA -0.118 4.224 4.340 0.003 0.000 0.209 116 L C 2.690 179.587 176.870 0.044 0.000 1.094 116 L CA 1.359 56.241 54.840 0.070 0.000 0.763 116 L CB -0.710 41.372 42.059 0.039 0.000 0.908 116 L HN 0.375 nan 8.230 nan 0.000 0.437 117 A N -0.639 122.202 122.820 0.036 0.000 1.898 117 A HA -0.168 4.154 4.320 0.003 0.000 0.216 117 A C 2.501 180.101 177.584 0.027 0.000 1.181 117 A CA 1.929 53.982 52.037 0.026 0.000 0.620 117 A CB -0.513 18.499 19.000 0.021 0.000 0.819 117 A HN 0.351 nan 8.150 nan 0.000 0.442 118 S N -0.122 115.597 115.700 0.033 0.000 2.368 118 S HA -0.161 4.311 4.470 0.003 0.000 0.225 118 S C 1.803 176.420 174.600 0.027 0.000 1.030 118 S CA 1.523 59.740 58.200 0.028 0.000 0.999 118 S CB -0.310 62.908 63.200 0.030 0.000 0.844 118 S HN 0.704 nan 8.310 nan 0.000 0.459 119 E N 0.594 120.815 120.200 0.035 0.000 2.150 119 E HA -0.177 4.175 4.350 0.003 0.000 0.193 119 E C 2.197 178.813 176.600 0.027 0.000 0.985 119 E CA 0.829 57.249 56.400 0.032 0.000 0.814 119 E CB -0.107 29.619 29.700 0.043 0.000 0.752 119 E HN 0.285 nan 8.360 nan 0.000 0.466 120 Q N 1.106 120.922 119.800 0.026 0.000 2.079 120 Q HA -0.074 4.268 4.340 0.003 0.000 0.200 120 Q C 1.971 177.981 176.000 0.016 0.000 0.974 120 Q CA 1.812 57.627 55.803 0.020 0.000 0.840 120 Q CB -0.372 28.376 28.738 0.018 0.000 0.898 120 Q HN 0.215 nan 8.270 nan 0.000 0.430 121 A N 0.212 123.041 122.820 0.016 0.000 1.902 121 A HA -0.136 4.185 4.320 0.003 0.000 0.217 121 A C 2.168 179.759 177.584 0.012 0.000 1.181 121 A CA 1.488 53.533 52.037 0.013 0.000 0.623 121 A CB -0.790 18.217 19.000 0.012 0.000 0.818 121 A HN 0.449 nan 8.150 nan 0.000 0.443 122 L N -1.260 119.972 121.223 0.014 0.000 2.056 122 L HA -0.146 4.195 4.340 0.003 0.000 0.207 122 L C 2.789 179.667 176.870 0.013 0.000 1.078 122 L CA 1.613 56.462 54.840 0.014 0.000 0.749 122 L CB -0.421 41.647 42.059 0.016 0.000 0.901 122 L HN 0.477 nan 8.230 nan 0.000 0.433 123 R N 0.608 121.117 120.500 0.015 0.000 2.083 123 R HA -0.207 4.135 4.340 0.003 0.000 0.237 123 R C 2.046 178.353 176.300 0.012 0.000 1.137 123 R CA 1.812 57.921 56.100 0.015 0.000 0.951 123 R CB -0.140 30.170 30.300 0.017 0.000 0.851 123 R HN 0.397 nan 8.270 nan 0.000 0.434 124 E N -0.402 119.804 120.200 0.011 0.000 2.204 124 E HA -0.160 4.192 4.350 0.003 0.000 0.195 124 E C 1.686 178.290 176.600 0.007 0.000 0.990 124 E CA 0.979 57.384 56.400 0.008 0.000 0.821 124 E CB 0.002 29.707 29.700 0.008 0.000 0.750 124 E HN 0.493 nan 8.360 nan 0.000 0.477 125 A N 0.068 122.893 122.820 0.007 0.000 2.123 125 A HA 0.213 4.535 4.320 0.003 0.000 0.214 125 A C 1.785 179.372 177.584 0.006 0.000 1.152 125 A CA 1.023 53.064 52.037 0.006 0.000 0.728 125 A CB 0.098 19.102 19.000 0.006 0.000 0.814 125 A HN 0.343 nan 8.150 nan 0.000 0.464 126 G N -1.628 107.176 108.800 0.007 0.000 2.183 126 G HA2 -0.081 3.881 3.960 0.003 0.000 0.168 126 G HA3 -0.081 3.881 3.960 0.003 0.000 0.168 126 G C -0.227 174.678 174.900 0.009 0.000 1.008 126 G CA -0.049 45.055 45.100 0.007 0.000 0.677 126 G HN 0.246 nan 8.290 nan 0.000 0.498 127 I N 1.996 122.572 120.570 0.010 0.000 2.354 127 I HA 0.419 4.591 4.170 0.003 0.000 0.286 127 I C -0.381 175.745 176.117 0.016 0.000 1.007 127 I CA -0.848 60.460 61.300 0.013 0.000 1.167 127 I CB 1.282 39.290 38.000 0.013 0.000 1.320 127 I HN 0.026 nan 8.210 nan 0.000 0.458 128 E N 6.663 126.874 120.200 0.018 0.000 2.175 128 E HA 0.502 4.854 4.350 0.003 0.000 0.278 128 E C -0.443 176.172 176.600 0.025 0.000 0.969 128 E CA -0.731 55.682 56.400 0.021 0.000 0.796 128 E CB 2.695 32.407 29.700 0.020 0.000 1.104 128 E HN 0.441 nan 8.360 nan 0.000 0.395 129 L N 1.610 122.850 121.223 0.028 0.000 2.379 129 L HA 0.269 4.611 4.340 0.003 0.000 0.269 129 L C 0.883 177.777 176.870 0.042 0.000 1.084 129 L CA -0.634 54.226 54.840 0.034 0.000 0.802 129 L CB 1.029 43.103 42.059 0.026 0.000 1.175 129 L HN 0.502 nan 8.230 nan 0.000 0.448 130 S N -0.796 114.940 115.700 0.060 0.000 2.646 130 S HA 0.174 4.646 4.470 0.003 0.000 0.276 130 S C 0.477 175.125 174.600 0.080 0.000 1.222 130 S CA -0.857 57.388 58.200 0.076 0.000 1.014 130 S CB 1.516 64.779 63.200 0.104 0.000 0.991 130 S HN 0.575 nan 8.310 nan 0.000 0.533 131 D N 0.446 120.893 120.400 0.078 0.000 2.190 131 D HA -0.121 4.521 4.640 0.003 0.000 0.200 131 D C 1.317 177.651 176.300 0.056 0.000 0.992 131 D CA 1.168 55.199 54.000 0.052 0.000 0.854 131 D CB -0.335 40.498 40.800 0.055 0.000 0.936 131 D HN 0.623 nan 8.370 nan 0.000 0.462 132 F N 1.500 121.438 119.950 -0.019 0.000 2.075 132 F HA -0.221 4.307 4.527 0.003 0.000 0.297 132 F C 2.264 178.044 175.800 -0.034 0.000 1.113 132 F CA 1.122 59.108 58.000 -0.023 0.000 1.218 132 F CB -0.271 38.724 39.000 -0.008 0.000 0.984 132 F HN -0.221 nan 8.300 nan 0.000 0.472 133 V N 0.847 120.811 119.914 0.083 0.000 2.515 133 V HA -0.244 3.878 4.120 0.003 0.000 0.250 133 V C 2.499 178.535 176.094 -0.097 0.000 1.058 133 V CA 1.997 64.287 62.300 -0.016 0.000 1.064 133 V CB -0.819 31.053 31.823 0.081 0.000 0.675 133 V HN 0.326 nan 8.190 nan 0.000 0.461 134 R N 0.519 120.973 120.500 -0.077 0.000 2.120 134 R HA -0.118 4.224 4.340 0.003 0.000 0.234 134 R C 2.304 178.496 176.300 -0.180 0.000 1.123 134 R CA 1.583 57.622 56.100 -0.102 0.000 0.975 134 R CB -0.615 29.635 30.300 -0.083 0.000 0.866 134 R HN 0.521 nan 8.270 nan 0.000 0.446 135 G N 0.715 109.374 108.800 -0.234 0.000 2.418 135 G HA2 -0.261 3.701 3.960 0.003 0.000 0.217 135 G HA3 -0.261 3.701 3.960 0.003 0.000 0.217 135 G C 1.134 175.874 174.900 -0.267 0.000 1.158 135 G CA 0.694 45.626 45.100 -0.280 0.000 0.771 135 G HN 0.337 nan 8.290 nan 0.000 0.545 136 N N 0.460 118.987 118.700 -0.290 0.000 2.270 136 N HA -0.065 4.676 4.740 0.003 0.000 0.181 136 N C 2.021 177.461 175.510 -0.117 0.000 1.016 136 N CA 1.033 53.956 53.050 -0.212 0.000 0.870 136 N CB -0.256 38.104 38.487 -0.212 0.000 0.979 136 N HN 0.614 nan 8.380 nan 0.000 0.431 137 E N 1.563 121.701 120.200 -0.105 0.000 2.110 137 E HA -0.149 4.202 4.350 0.003 0.000 0.193 137 E C 1.420 177.988 176.600 -0.053 0.000 0.988 137 E CA 1.023 57.389 56.400 -0.056 0.000 0.804 137 E CB 0.168 29.841 29.700 -0.045 0.000 0.745 137 E HN 0.267 nan 8.360 nan 0.000 0.458 138 K N 0.189 120.526 120.400 -0.104 0.000 2.026 138 K HA -0.115 4.207 4.320 0.003 0.000 0.208 138 K C 2.234 178.805 176.600 -0.049 0.000 1.048 138 K CA 1.115 57.344 56.287 -0.097 0.000 0.929 138 K CB -0.184 32.191 32.500 -0.209 0.000 0.713 138 K HN 0.137 nan 8.250 nan 0.000 0.439 139 A N 1.689 124.469 122.820 -0.067 0.000 1.908 139 A HA -0.188 4.134 4.320 0.003 0.000 0.218 139 A C 2.052 179.643 177.584 0.012 0.000 1.181 139 A CA 1.414 53.432 52.037 -0.032 0.000 0.627 139 A CB -0.395 18.572 19.000 -0.055 0.000 0.818 139 A HN 0.221 nan 8.150 nan 0.000 0.445 140 R N -1.040 119.468 120.500 0.013 0.000 2.115 140 R HA -0.091 4.251 4.340 0.003 0.000 0.226 140 R C 2.153 178.482 176.300 0.048 0.000 1.100 140 R CA 1.279 57.405 56.100 0.044 0.000 0.980 140 R CB -0.138 30.188 30.300 0.043 0.000 0.875 140 R HN 0.623 nan 8.270 nan 0.000 0.445 141 E N 1.164 121.386 120.200 0.037 0.000 2.107 141 E HA -0.119 4.233 4.350 0.003 0.000 0.191 141 E C 1.747 178.381 176.600 0.057 0.000 0.982 141 E CA 1.276 57.704 56.400 0.048 0.000 0.809 141 E CB 0.100 29.831 29.700 0.053 0.000 0.756 141 E HN 0.139 nan 8.360 nan 0.000 0.459 142 R N -0.282 120.250 120.500 0.052 0.000 2.092 142 R HA -0.073 4.269 4.340 0.003 0.000 0.231 142 R C 2.374 178.719 176.300 0.075 0.000 1.119 142 R CA 1.459 57.591 56.100 0.054 0.000 0.970 142 R CB -0.402 29.923 30.300 0.041 0.000 0.864 142 R HN 0.334 nan 8.270 nan 0.000 0.440 143 M N 1.595 121.255 119.600 0.100 0.000 2.067 143 M HA -0.182 4.300 4.480 0.003 0.000 0.260 143 M C 1.546 177.981 176.300 0.225 0.000 1.069 143 M CA 1.877 57.284 55.300 0.178 0.000 1.117 143 M CB -0.294 32.409 32.600 0.172 0.000 1.334 143 M HN -0.042 nan 8.290 nan 0.000 0.407 144 K N 0.228 120.712 120.400 0.141 0.000 2.044 144 K HA -0.156 4.166 4.320 0.003 0.000 0.210 144 K C 2.094 178.766 176.600 0.121 0.000 1.049 144 K CA 1.857 58.218 56.287 0.123 0.000 0.927 144 K CB -0.466 32.075 32.500 0.068 0.000 0.713 144 K HN 0.485 nan 8.250 nan 0.000 0.443 145 A N 1.609 124.479 122.820 0.083 0.000 1.865 145 A HA -0.262 4.059 4.320 0.003 0.000 0.217 145 A C 2.115 179.720 177.584 0.036 0.000 1.191 145 A CA 1.608 53.676 52.037 0.052 0.000 0.623 145 A CB -0.599 18.422 19.000 0.037 0.000 0.826 145 A HN 0.342 nan 8.150 nan 0.000 0.444 146 Q N -1.904 117.911 119.800 0.024 0.000 2.124 146 Q HA -0.201 4.141 4.340 0.003 0.000 0.202 146 Q C 1.931 177.855 176.000 -0.126 0.000 0.977 146 Q CA 1.812 57.578 55.803 -0.062 0.000 0.850 146 Q CB -0.332 28.348 28.738 -0.097 0.000 0.901 146 Q HN 0.820 nan 8.270 nan 0.000 0.429 147 Y N 0.292 120.595 120.300 0.005 0.000 2.293 147 Y HA -0.146 4.406 4.550 0.003 0.000 0.291 147 Y C 2.601 178.503 175.900 0.004 0.000 1.137 147 Y CA 1.136 59.239 58.100 0.005 0.000 1.202 147 Y CB 0.115 38.577 38.460 0.003 0.000 0.990 147 Y HN 0.024 nan 8.280 nan 0.000 0.537 148 S N -0.059 115.712 115.700 0.119 0.000 2.383 148 S HA -0.146 4.326 4.470 0.003 0.000 0.227 148 S C 2.029 176.647 174.600 0.029 0.000 1.026 148 S CA 1.262 59.503 58.200 0.069 0.000 0.981 148 S CB -0.385 62.846 63.200 0.051 0.000 0.818 148 S HN 0.363 nan 8.310 nan 0.000 0.472 149 I N 1.542 122.112 120.570 0.000 0.000 2.252 149 I HA -0.179 3.993 4.170 0.003 0.000 0.245 149 I C 2.646 178.743 176.117 -0.033 0.000 1.102 149 I CA 1.038 62.323 61.300 -0.025 0.000 1.385 149 I CB -0.423 37.548 38.000 -0.048 0.000 1.064 149 I HN 0.256 nan 8.210 nan 0.000 0.414 150 A N 0.859 123.644 122.820 -0.058 0.000 1.902 150 A HA -0.114 4.208 4.320 0.003 0.000 0.217 150 A C 2.426 180.014 177.584 0.006 0.000 1.181 150 A CA 1.798 53.800 52.037 -0.059 0.000 0.623 150 A CB -1.385 17.524 19.000 -0.150 0.000 0.818 150 A HN 0.456 nan 8.150 nan 0.000 0.443 151 G N -1.244 107.578 108.800 0.036 0.000 2.432 151 G HA2 -0.139 3.823 3.960 0.003 0.000 0.219 151 G HA3 -0.139 3.823 3.960 0.003 0.000 0.219 151 G C 1.320 176.243 174.900 0.039 0.000 1.135 151 G CA 1.209 46.343 45.100 0.056 0.000 0.767 151 G HN 0.374 nan 8.290 nan 0.000 0.550 152 M N 1.102 120.716 119.600 0.024 0.000 2.509 152 M HA 0.111 4.593 4.480 0.003 0.000 0.250 152 M C 1.972 178.280 176.300 0.013 0.000 1.132 152 M CA 1.090 56.400 55.300 0.017 0.000 1.080 152 M CB -0.290 32.315 32.600 0.009 0.000 1.408 152 M HN 0.320 nan 8.290 nan 0.000 0.484 153 T N -3.974 110.587 114.554 0.011 0.000 3.132 153 T HA 0.243 4.595 4.350 0.003 0.000 0.274 153 T C 0.452 175.166 174.700 0.023 0.000 1.011 153 T CA -0.041 62.064 62.100 0.008 0.000 0.899 153 T CB -0.100 68.761 68.868 -0.012 0.000 1.089 153 T HN 0.173 nan 8.240 nan 0.000 0.543 154 S N 0.255 115.982 115.700 0.045 0.000 3.706 154 S HA -0.058 4.414 4.470 0.003 0.000 0.363 154 S C 0.734 175.368 174.600 0.057 0.000 0.999 154 S CA 0.424 58.673 58.200 0.082 0.000 1.143 154 S CB -1.650 61.607 63.200 0.096 0.000 0.902 154 S HN 1.206 nan 8.310 nan 0.000 0.476 155 G N -0.499 108.318 108.800 0.028 0.000 3.013 155 G HA2 0.848 4.810 3.960 0.003 0.000 0.278 155 G HA3 0.848 4.810 3.960 0.003 0.000 0.278 155 G C -0.355 174.533 174.900 -0.021 0.000 1.353 155 G CA -0.148 44.949 45.100 -0.006 0.000 1.043 155 G HN 1.164 nan 8.290 nan 0.000 0.523 156 V N -2.707 117.174 119.914 -0.055 0.000 2.962 156 V HA 0.771 4.893 4.120 0.003 0.000 0.313 156 V C -0.432 175.572 176.094 -0.151 0.000 1.099 156 V CA -1.096 61.152 62.300 -0.087 0.000 0.971 156 V CB 1.553 33.338 31.823 -0.063 0.000 1.028 156 V HN 0.549 nan 8.190 nan 0.000 0.430 157 V N 3.292 123.057 119.914 -0.248 0.000 2.406 157 V HA 0.366 4.487 4.120 0.003 0.000 0.272 157 V C 0.264 176.281 176.094 -0.128 0.000 1.043 157 V CA -0.339 61.799 62.300 -0.271 0.000 0.915 157 V CB 1.261 32.742 31.823 -0.570 0.000 0.988 157 V HN 0.739 nan 8.190 nan 0.000 0.466 158 V N 4.695 124.568 119.914 -0.068 0.000 2.498 158 V HA 0.631 4.752 4.120 0.003 0.000 0.279 158 V C 0.901 176.988 176.094 -0.011 0.000 1.048 158 V CA -0.011 62.271 62.300 -0.031 0.000 0.967 158 V CB 1.378 33.204 31.823 0.005 0.000 0.988 158 V HN 0.961 nan 8.190 nan 0.000 0.473 159 G N 1.913 110.707 108.800 -0.009 0.000 2.441 159 G HA2 0.524 4.486 3.960 0.003 0.000 0.334 159 G HA3 0.524 4.486 3.960 0.003 0.000 0.334 159 G C 0.515 175.423 174.900 0.014 0.000 1.161 159 G CA 0.210 45.305 45.100 -0.009 0.000 0.935 159 G HN 0.779 nan 8.290 nan 0.000 0.488 160 T N -2.000 112.561 114.554 0.013 0.000 3.134 160 T HA 0.153 4.505 4.350 0.003 0.000 0.260 160 T C 0.311 175.036 174.700 0.042 0.000 1.027 160 T CA -0.168 61.964 62.100 0.053 0.000 0.913 160 T CB 0.038 68.950 68.868 0.073 0.000 1.046 160 T HN 0.421 nan 8.240 nan 0.000 0.553 161 D N 2.809 123.187 120.400 -0.037 0.000 2.458 161 D HA 0.209 4.851 4.640 0.003 0.000 0.243 161 D C 0.135 176.446 176.300 0.018 0.000 1.146 161 D CA 0.301 54.234 54.000 -0.111 0.000 0.877 161 D CB 0.362 41.059 40.800 -0.172 0.000 1.176 161 D HN 0.760 nan 8.370 nan 0.000 0.461 162 H N 0.826 119.928 119.070 0.054 0.000 2.941 162 H HA 0.656 5.214 4.556 0.003 0.000 0.344 162 H C 0.717 176.014 175.328 -0.052 0.000 1.235 162 H CA -0.533 55.506 56.048 -0.015 0.000 1.149 162 H CB 0.887 30.630 29.762 -0.031 0.000 1.885 162 H HN 0.205 nan 8.280 nan 0.000 0.558 163 A N 0.793 123.631 122.820 0.029 0.000 1.927 163 A HA -0.183 4.139 4.320 0.003 0.000 0.220 163 A C 2.298 179.965 177.584 0.138 0.000 1.185 163 A CA 2.593 54.614 52.037 -0.027 0.000 0.639 163 A CB -1.619 17.326 19.000 -0.091 0.000 0.820 163 A HN 0.960 nan 8.150 nan 0.000 0.451 164 A N -1.073 121.948 122.820 0.335 0.000 2.121 164 A HA -0.057 4.265 4.320 0.003 0.000 0.218 164 A C 1.842 179.588 177.584 0.271 0.000 1.154 164 A CA 1.527 53.758 52.037 0.323 0.000 0.679 164 A CB -0.289 18.936 19.000 0.375 0.000 0.795 164 A HN 0.682 nan 8.150 nan 0.000 0.458 165 E N -1.016 119.253 120.200 0.115 0.000 2.290 165 E HA 0.195 4.547 4.350 0.003 0.000 0.197 165 E C 2.213 178.946 176.600 0.221 0.000 0.948 165 E CA 0.485 56.954 56.400 0.115 0.000 0.895 165 E CB -0.037 29.611 29.700 -0.087 0.000 0.865 165 E HN 0.523 nan 8.360 nan 0.000 0.486 166 A N 1.696 124.630 122.820 0.190 0.000 1.933 166 A HA -0.149 4.173 4.320 0.003 0.000 0.218 166 A C 2.154 179.919 177.584 0.301 0.000 1.175 166 A CA 0.836 53.058 52.037 0.309 0.000 0.628 166 A CB -0.570 18.588 19.000 0.265 0.000 0.814 166 A HN 0.295 nan 8.150 nan 0.000 0.444 167 I N 0.269 120.985 120.570 0.244 0.000 2.335 167 I HA -0.220 3.951 4.170 0.003 0.000 0.251 167 I C 2.094 178.384 176.117 0.288 0.000 1.129 167 I CA 2.067 63.543 61.300 0.293 0.000 1.402 167 I CB 0.067 38.161 38.000 0.157 0.000 1.069 167 I HN 0.503 nan 8.210 nan 0.000 0.424 168 T N -2.815 111.825 114.554 0.143 0.000 3.054 168 T HA 0.321 4.672 4.350 0.003 0.000 0.255 168 T C 1.308 176.017 174.700 0.014 0.000 1.035 168 T CA 0.264 62.390 62.100 0.043 0.000 0.941 168 T CB 0.400 69.102 68.868 -0.278 0.000 1.026 168 T HN 0.524 nan 8.240 nan 0.000 0.533 169 G N 1.648 110.465 108.800 0.029 0.000 2.249 169 G HA2 -0.274 3.688 3.960 0.003 0.000 0.273 169 G HA3 -0.274 3.688 3.960 0.003 0.000 0.273 169 G C -0.105 174.566 174.900 -0.382 0.000 1.036 169 G CA -0.051 44.882 45.100 -0.279 0.000 0.824 169 G HN 0.563 nan 8.290 nan 0.000 0.504 170 F N 1.710 121.522 119.950 -0.230 0.000 2.651 170 F HA 0.540 5.069 4.527 0.003 0.000 0.369 170 F C 0.564 176.360 175.800 -0.007 0.000 1.187 170 F CA -1.142 56.750 58.000 -0.181 0.000 1.335 170 F CB -0.840 38.077 39.000 -0.139 0.000 1.707 170 F HN 0.320 nan 8.300 nan 0.000 0.637 171 F N -1.740 118.080 119.950 -0.218 0.000 2.668 171 F HA 0.519 5.047 4.527 0.003 0.000 0.309 171 F C -0.691 174.984 175.800 -0.209 0.000 1.117 171 F CA -1.465 56.404 58.000 -0.219 0.000 0.951 171 F CB 0.323 39.252 39.000 -0.117 0.000 1.323 171 F HN -0.349 nan 8.300 nan 0.000 0.451 172 T N 1.846 116.426 114.554 0.045 0.000 2.794 172 T HA 0.162 4.514 4.350 0.003 0.000 0.296 172 T C -0.180 174.572 174.700 0.087 0.000 0.949 172 T CA -0.431 61.649 62.100 -0.033 0.000 1.101 172 T CB 0.456 69.290 68.868 -0.057 0.000 0.905 172 T HN 0.697 nan 8.240 nan 0.000 0.516 173 K N 3.266 123.628 120.400 -0.062 0.000 2.419 173 K HA -0.019 4.303 4.320 0.003 0.000 0.282 173 K C -0.349 176.163 176.600 -0.147 0.000 1.056 173 K CA -0.005 56.165 56.287 -0.196 0.000 1.035 173 K CB -0.115 32.184 32.500 -0.335 0.000 0.921 173 K HN 0.650 nan 8.250 nan 0.000 0.472 174 Y N 0.181 120.549 120.300 0.115 0.000 4.668 174 Y HA -0.278 4.274 4.550 0.003 0.000 0.234 174 Y C 0.751 176.677 175.900 0.043 0.000 1.056 174 Y CA 0.866 58.996 58.100 0.051 0.000 2.025 174 Y CB -2.130 36.343 38.460 0.021 0.000 1.613 174 Y HN 0.809 nan 8.280 nan 0.000 0.653 175 G N 0.438 109.334 108.800 0.159 0.000 3.198 175 G HA2 0.156 4.118 3.960 0.003 0.000 0.203 175 G HA3 0.156 4.118 3.960 0.003 0.000 0.203 175 G C 0.963 175.922 174.900 0.098 0.000 1.950 175 G CA 0.352 45.513 45.100 0.102 0.000 0.798 175 G HN 0.283 nan 8.290 nan 0.000 0.720 176 D N 0.622 121.062 120.400 0.067 0.000 2.350 176 D HA 0.018 4.660 4.640 0.003 0.000 0.216 176 D C 1.989 178.285 176.300 -0.008 0.000 0.968 176 D CA 0.987 55.011 54.000 0.040 0.000 0.894 176 D CB -0.543 40.271 40.800 0.024 0.000 0.909 176 D HN 0.388 nan 8.370 nan 0.000 0.520 177 G N 0.323 109.133 108.800 0.016 0.000 2.712 177 G HA2 0.120 4.082 3.960 0.003 0.000 0.212 177 G HA3 0.120 4.082 3.960 0.003 0.000 0.212 177 G C 1.013 175.885 174.900 -0.047 0.000 1.142 177 G CA 0.142 45.124 45.100 -0.197 0.000 0.789 177 G HN 0.410 nan 8.290 nan 0.000 0.535 178 G N 1.068 109.926 108.800 0.096 0.000 2.639 178 G HA2 0.468 4.430 3.960 0.003 0.000 0.312 178 G HA3 0.468 4.430 3.960 0.003 0.000 0.312 178 G C 0.093 175.132 174.900 0.233 0.000 0.911 178 G CA 0.428 45.631 45.100 0.171 0.000 1.410 178 G HN 0.426 nan 8.290 nan 0.000 0.469 179 T N -1.482 113.170 114.554 0.163 0.000 2.838 179 T HA 0.472 4.824 4.350 0.003 0.000 0.292 179 T C -0.093 174.690 174.700 0.140 0.000 1.113 179 T CA -0.734 61.464 62.100 0.164 0.000 1.008 179 T CB 2.420 71.305 68.868 0.028 0.000 1.259 179 T HN 0.038 nan 8.240 nan 0.000 0.520 180 D N -0.319 120.124 120.400 0.072 0.000 2.338 180 D HA 0.309 4.950 4.640 0.003 0.000 0.224 180 D C 0.369 176.615 176.300 -0.090 0.000 0.967 180 D CA 0.482 54.491 54.000 0.014 0.000 0.896 180 D CB 0.816 41.611 40.800 -0.009 0.000 1.028 180 D HN 0.542 nan 8.370 nan 0.000 0.493 181 I N 0.410 120.916 120.570 -0.107 0.000 2.607 181 I HA 0.239 4.411 4.170 0.003 0.000 0.290 181 I C -1.634 174.474 176.117 -0.016 0.000 1.129 181 I CA -0.613 60.616 61.300 -0.118 0.000 1.042 181 I CB 1.890 39.701 38.000 -0.314 0.000 1.242 181 I HN -0.285 nan 8.210 nan 0.000 0.421 182 N N 8.824 127.555 118.700 0.052 0.000 2.706 182 N HA 0.321 5.063 4.740 0.003 0.000 0.240 182 N C -2.076 173.527 175.510 0.154 0.000 1.039 182 N CA -1.316 51.776 53.050 0.070 0.000 0.888 182 N CB 1.225 39.719 38.487 0.012 0.000 1.128 182 N HN 0.490 nan 8.380 nan 0.000 0.512 183 P HA -0.071 nan 4.420 nan 0.000 0.230 183 P C 0.721 178.086 177.300 0.109 0.000 1.158 183 P CA 0.776 64.008 63.100 0.219 0.000 0.769 183 P CB 0.491 32.316 31.700 0.208 0.000 0.807 184 L N -2.640 118.647 121.223 0.106 0.000 2.554 184 L HA 0.162 4.504 4.340 0.003 0.000 0.225 184 L C 1.186 178.120 176.870 0.108 0.000 1.104 184 L CA -0.524 54.369 54.840 0.089 0.000 0.866 184 L CB -0.742 41.381 42.059 0.106 0.000 1.047 184 L HN -0.122 nan 8.230 nan 0.000 0.468 185 Y N 3.404 123.703 120.300 -0.001 0.000 2.805 185 Y HA -0.133 4.419 4.550 0.002 0.000 0.331 185 Y C 1.416 177.301 175.900 -0.024 0.000 1.241 185 Y CA 1.023 59.118 58.100 -0.009 0.000 1.546 185 Y CB 0.127 38.556 38.460 -0.050 0.000 1.248 185 Y HN 0.288 nan 8.280 nan 0.000 0.559 186 R N 1.298 121.535 120.500 -0.437 0.000 2.168 186 R HA -0.134 4.208 4.340 0.003 0.000 0.351 186 R C -1.465 174.731 176.300 -0.174 0.000 0.252 186 R CA 0.387 56.302 56.100 -0.307 0.000 1.429 186 R CB -1.928 28.294 30.300 -0.130 0.000 1.764 186 R HN 0.531 nan 8.270 nan 0.000 0.211 187 L N 4.038 125.193 121.223 -0.114 0.000 2.350 187 L HA 0.404 4.746 4.340 0.003 0.000 0.275 187 L C 0.717 177.528 176.870 -0.099 0.000 1.099 187 L CA -0.385 54.395 54.840 -0.100 0.000 0.808 187 L CB 1.047 43.043 42.059 -0.105 0.000 1.149 187 L HN 0.340 nan 8.230 nan 0.000 0.442 188 N N 0.980 119.614 118.700 -0.109 0.000 2.448 188 N HA 0.180 4.922 4.740 0.003 0.000 0.274 188 N C 0.418 175.790 175.510 -0.231 0.000 1.239 188 N CA -0.868 52.127 53.050 -0.092 0.000 0.982 188 N CB 1.391 39.857 38.487 -0.035 0.000 1.199 188 N HN 0.375 nan 8.380 nan 0.000 0.576 189 K N 0.508 120.769 120.400 -0.232 0.000 1.991 189 K HA -0.213 4.109 4.320 0.003 0.000 0.212 189 K C 2.307 178.742 176.600 -0.275 0.000 1.049 189 K CA 2.086 58.151 56.287 -0.370 0.000 0.932 189 K CB -0.371 31.883 32.500 -0.410 0.000 0.717 189 K HN 0.716 nan 8.250 nan 0.000 0.441 190 R N 0.252 120.651 120.500 -0.168 0.000 2.120 190 R HA -0.155 4.187 4.340 0.003 0.000 0.234 190 R C 2.077 178.286 176.300 -0.151 0.000 1.123 190 R CA 1.749 57.769 56.100 -0.133 0.000 0.975 190 R CB -0.539 29.717 30.300 -0.073 0.000 0.866 190 R HN 0.313 nan 8.270 nan 0.000 0.446 191 Q N 0.576 120.285 119.800 -0.151 0.000 2.167 191 Q HA -0.016 4.326 4.340 0.003 0.000 0.202 191 Q C 2.283 178.176 176.000 -0.179 0.000 0.970 191 Q CA 1.261 56.978 55.803 -0.142 0.000 0.855 191 Q CB -0.058 28.609 28.738 -0.118 0.000 0.911 191 Q HN 0.658 nan 8.270 nan 0.000 0.438 192 G N 1.457 110.118 108.800 -0.231 0.000 2.408 192 G HA2 -0.238 3.723 3.960 0.003 0.000 0.217 192 G HA3 -0.238 3.723 3.960 0.003 0.000 0.217 192 G C 1.289 176.019 174.900 -0.282 0.000 1.150 192 G CA 0.499 45.450 45.100 -0.248 0.000 0.776 192 G HN 0.192 nan 8.290 nan 0.000 0.542 193 K N 0.081 120.289 120.400 -0.320 0.000 2.097 193 K HA -0.075 4.247 4.320 0.003 0.000 0.206 193 K C 2.700 179.026 176.600 -0.456 0.000 1.049 193 K CA 1.137 57.126 56.287 -0.497 0.000 0.933 193 K CB -0.174 32.115 32.500 -0.352 0.000 0.717 193 K HN 0.365 nan 8.250 nan 0.000 0.442 194 Q N 0.534 120.177 119.800 -0.263 0.000 2.061 194 Q HA -0.191 4.150 4.340 0.003 0.000 0.204 194 Q C 2.124 178.020 176.000 -0.173 0.000 0.984 194 Q CA 1.315 57.009 55.803 -0.182 0.000 0.846 194 Q CB -0.185 28.480 28.738 -0.122 0.000 0.902 194 Q HN 0.150 nan 8.270 nan 0.000 0.421 195 L N 0.250 121.372 121.223 -0.168 0.000 2.017 195 L HA -0.206 4.136 4.340 0.003 0.000 0.208 195 L C 2.195 178.993 176.870 -0.120 0.000 1.073 195 L CA 1.536 56.305 54.840 -0.118 0.000 0.745 195 L CB -0.596 41.404 42.059 -0.098 0.000 0.894 195 L HN 0.210 nan 8.230 nan 0.000 0.432 196 L N -1.258 119.831 121.223 -0.222 0.000 2.046 196 L HA -0.235 4.106 4.340 0.003 0.000 0.208 196 L C 2.680 179.447 176.870 -0.172 0.000 1.077 196 L CA 1.211 55.922 54.840 -0.216 0.000 0.747 196 L CB -0.781 41.004 42.059 -0.457 0.000 0.896 196 L HN 0.299 nan 8.230 nan 0.000 0.432 197 A N 0.061 122.724 122.820 -0.261 0.000 1.883 197 A HA -0.218 4.104 4.320 0.003 0.000 0.217 197 A C 2.503 180.077 177.584 -0.016 0.000 1.186 197 A CA 1.831 53.821 52.037 -0.078 0.000 0.624 197 A CB -0.783 18.172 19.000 -0.074 0.000 0.822 197 A HN 0.415 nan 8.150 nan 0.000 0.444 198 A N -0.699 122.100 122.820 -0.035 0.000 2.019 198 A HA 0.038 4.360 4.320 0.003 0.000 0.219 198 A C 1.905 179.510 177.584 0.035 0.000 1.164 198 A CA 1.378 53.413 52.037 -0.004 0.000 0.644 198 A CB -0.473 18.515 19.000 -0.020 0.000 0.805 198 A HN 0.481 nan 8.150 nan 0.000 0.449 199 L N -1.856 119.408 121.223 0.069 0.000 2.592 199 L HA 0.282 4.624 4.340 0.003 0.000 0.227 199 L C 1.421 178.439 176.870 0.247 0.000 1.127 199 L CA 0.380 55.318 54.840 0.164 0.000 0.884 199 L CB -0.110 42.104 42.059 0.258 0.000 1.065 199 L HN 0.511 nan 8.230 nan 0.000 0.457 200 A N -0.776 122.127 122.820 0.138 0.000 2.925 200 A HA -0.265 4.057 4.320 0.003 0.000 0.265 200 A C 0.649 178.247 177.584 0.023 0.000 1.419 200 A CA 0.535 52.638 52.037 0.111 0.000 0.807 200 A CB -2.514 16.569 19.000 0.137 0.000 1.043 200 A HN 0.484 nan 8.150 nan 0.000 0.600 201 C N 0.616 119.823 119.300 -0.156 0.000 2.642 201 C HA 0.484 4.946 4.460 0.003 0.000 0.420 201 C C -1.580 173.196 174.990 -0.356 0.000 1.349 201 C CA -0.953 57.612 59.018 -0.755 0.000 1.821 201 C CB -0.484 26.870 27.740 -0.643 0.000 2.637 201 C HN 0.594 nan 8.230 nan 0.000 0.605 202 P HA 0.048 nan 4.420 nan 0.000 0.260 202 P C 0.716 177.774 177.300 -0.403 0.000 1.185 202 P CA 0.656 63.594 63.100 -0.269 0.000 0.763 202 P CB 0.291 31.861 31.700 -0.218 0.000 0.776 203 E N 3.238 123.248 120.200 -0.317 0.000 2.136 203 E HA -0.345 4.006 4.350 0.003 0.000 0.208 203 E C 1.651 177.842 176.600 -0.681 0.000 1.035 203 E CA 1.562 57.591 56.400 -0.618 0.000 0.838 203 E CB -0.165 29.360 29.700 -0.291 0.000 0.748 203 E HN 0.665 nan 8.360 nan 0.000 0.459 204 H N -0.481 118.366 119.070 -0.371 0.000 2.489 204 H HA -0.119 4.439 4.556 0.003 0.000 0.293 204 H C 1.929 177.118 175.328 -0.231 0.000 1.066 204 H CA 0.861 56.751 56.048 -0.263 0.000 1.305 204 H CB -0.286 29.385 29.762 -0.152 0.000 1.386 204 H HN 0.172 nan 8.280 nan 0.000 0.551 205 L N 0.717 121.534 121.223 -0.678 0.000 2.291 205 L HA -0.112 4.230 4.340 0.003 0.000 0.214 205 L C 1.403 178.190 176.870 -0.138 0.000 1.120 205 L CA 1.211 55.819 54.840 -0.385 0.000 0.799 205 L CB -0.600 41.234 42.059 -0.375 0.000 0.925 205 L HN 0.497 nan 8.230 nan 0.000 0.446 206 Y N -3.231 116.972 120.300 -0.162 0.000 2.719 206 Y HA 0.599 5.151 4.550 0.003 0.000 0.251 206 Y C 0.267 176.120 175.900 -0.079 0.000 1.159 206 Y CA -1.198 56.835 58.100 -0.112 0.000 1.166 206 Y CB -0.464 37.919 38.460 -0.128 0.000 1.219 206 Y HN -0.154 nan 8.280 nan 0.000 0.551 225 V N 2.499 122.380 119.914 -0.056 0.000 0.922 225 V HA -0.466 3.656 4.120 0.003 0.000 0.044 225 V C 2.005 178.099 176.094 0.001 0.000 2.417 225 V CA 2.752 65.039 62.300 -0.021 0.000 3.362 225 V CB -2.058 29.776 31.823 0.018 0.000 1.327 225 V HN 0.762 nan 8.190 nan 0.000 1.064 226 A N -0.274 122.556 122.820 0.017 0.000 1.892 226 A HA -0.049 4.272 4.320 0.003 0.000 0.218 226 A C 1.019 178.634 177.584 0.051 0.000 1.188 226 A CA 2.157 54.249 52.037 0.092 0.000 0.631 226 A CB -0.321 18.815 19.000 0.225 0.000 0.822 226 A HN 0.688 nan 8.150 nan 0.000 0.447 227 L N -1.570 119.552 121.223 -0.168 0.000 2.439 227 L HA 0.431 4.773 4.340 0.003 0.000 0.261 227 L C 1.390 178.271 176.870 0.019 0.000 1.153 227 L CA -0.055 54.687 54.840 -0.163 0.000 0.808 227 L CB 0.639 42.380 42.059 -0.529 0.000 1.126 227 L HN 0.247 nan 8.230 nan 0.000 0.460 228 G N 1.202 110.109 108.800 0.179 0.000 3.440 228 G HA2 0.400 4.362 3.960 0.003 0.000 0.263 228 G HA3 0.400 4.362 3.960 0.003 0.000 0.263 228 G C -0.076 174.842 174.900 0.031 0.000 1.236 228 G CA 0.171 45.331 45.100 0.100 0.000 0.927 228 G HN 0.406 nan 8.290 nan 0.000 0.530 229 V N -3.415 116.474 119.914 -0.043 0.000 3.206 229 V HA 0.882 5.003 4.120 0.003 0.000 0.305 229 V C -0.121 175.874 176.094 -0.164 0.000 1.257 229 V CA -0.463 61.789 62.300 -0.080 0.000 1.057 229 V CB 1.351 33.130 31.823 -0.073 0.000 1.075 229 V HN 0.204 nan 8.190 nan 0.000 0.443 230 T N -1.463 113.016 114.554 -0.125 0.000 2.936 230 T HA 0.542 4.894 4.350 0.003 0.000 0.282 230 T C 0.507 175.123 174.700 -0.141 0.000 1.003 230 T CA -0.125 61.893 62.100 -0.138 0.000 1.005 230 T CB 1.093 69.940 68.868 -0.036 0.000 1.097 230 T HN 0.627 nan 8.240 nan 0.000 0.532 231 Y N 0.334 120.598 120.300 -0.061 0.000 2.274 231 Y HA -0.034 4.518 4.550 0.003 0.000 0.290 231 Y C 2.367 178.252 175.900 -0.026 0.000 1.145 231 Y CA 1.320 59.390 58.100 -0.051 0.000 1.203 231 Y CB -0.451 37.983 38.460 -0.043 0.000 0.984 231 Y HN 0.674 nan 8.280 nan 0.000 0.533 232 D N -0.516 119.962 120.400 0.131 0.000 2.144 232 D HA -0.160 4.481 4.640 0.003 0.000 0.200 232 D C 1.698 178.038 176.300 0.065 0.000 0.978 232 D CA 0.919 54.968 54.000 0.081 0.000 0.833 232 D CB -0.224 40.609 40.800 0.054 0.000 0.961 232 D HN 0.359 nan 8.370 nan 0.000 0.470 233 N N 0.756 119.482 118.700 0.044 0.000 2.084 233 N HA -0.087 4.655 4.740 0.003 0.000 0.190 233 N C 2.172 177.723 175.510 0.068 0.000 1.030 233 N CA 0.512 53.587 53.050 0.042 0.000 0.849 233 N CB -0.227 38.263 38.487 0.004 0.000 1.012 233 N HN 0.292 nan 8.380 nan 0.000 0.423 234 I N 1.387 121.985 120.570 0.047 0.000 2.179 234 I HA -0.238 3.934 4.170 0.003 0.000 0.242 234 I C 1.594 177.792 176.117 0.135 0.000 1.088 234 I CA 1.168 62.512 61.300 0.073 0.000 1.357 234 I CB -0.248 37.786 38.000 0.058 0.000 1.051 234 I HN -0.020 nan 8.210 nan 0.000 0.409 235 D N 0.843 121.315 120.400 0.119 0.000 2.117 235 D HA -0.173 4.468 4.640 0.003 0.000 0.197 235 D C 1.775 178.117 176.300 0.071 0.000 0.987 235 D CA 1.245 55.294 54.000 0.082 0.000 0.829 235 D CB -0.404 40.425 40.800 0.048 0.000 0.961 235 D HN 0.290 nan 8.370 nan 0.000 0.460 236 D N -0.369 120.078 120.400 0.078 0.000 2.117 236 D HA -0.171 4.471 4.640 0.003 0.000 0.197 236 D C 1.920 178.266 176.300 0.076 0.000 0.987 236 D CA 0.647 54.684 54.000 0.061 0.000 0.829 236 D CB -0.529 40.307 40.800 0.060 0.000 0.961 236 D HN 0.295 nan 8.370 nan 0.000 0.460 237 Y N 1.149 121.446 120.300 -0.005 0.000 2.165 237 Y HA -0.151 4.401 4.550 0.003 0.000 0.286 237 Y C 2.156 178.040 175.900 -0.025 0.000 1.155 237 Y CA 1.344 59.436 58.100 -0.013 0.000 1.164 237 Y CB -0.286 38.169 38.460 -0.008 0.000 0.978 237 Y HN -0.078 nan 8.280 nan 0.000 0.513 238 L N -0.040 121.266 121.223 0.138 0.000 2.275 238 L HA -0.159 4.182 4.340 0.003 0.000 0.215 238 L C 1.759 178.600 176.870 -0.050 0.000 1.119 238 L CA 1.288 56.150 54.840 0.037 0.000 0.790 238 L CB -0.340 41.762 42.059 0.071 0.000 0.919 238 L HN 0.267 nan 8.230 nan 0.000 0.443 239 E N -0.284 119.891 120.200 -0.042 0.000 2.489 239 E HA 0.052 4.404 4.350 0.003 0.000 0.193 239 E C 1.280 177.830 176.600 -0.084 0.000 1.057 239 E CA 0.438 56.805 56.400 -0.054 0.000 0.866 239 E CB 0.240 29.921 29.700 -0.031 0.000 0.916 239 E HN 0.493 nan 8.360 nan 0.000 0.500 240 G N 2.174 110.890 108.800 -0.140 0.000 2.143 240 G HA2 -0.310 3.651 3.960 0.003 0.000 0.248 240 G HA3 -0.310 3.651 3.960 0.003 0.000 0.248 240 G C 0.089 174.913 174.900 -0.126 0.000 0.991 240 G CA 0.177 45.176 45.100 -0.168 0.000 0.689 240 G HN 0.158 nan 8.290 nan 0.000 0.522 241 K N -0.096 120.249 120.400 -0.091 0.000 2.126 241 K HA 0.326 4.648 4.320 0.003 0.000 0.257 241 K C 0.286 176.862 176.600 -0.040 0.000 1.007 241 K CA -0.684 55.574 56.287 -0.049 0.000 0.928 241 K CB 0.450 32.940 32.500 -0.018 0.000 1.013 241 K HN 0.132 nan 8.250 nan 0.000 0.473 242 N N 1.782 120.470 118.700 -0.019 0.000 2.420 242 N HA 0.089 4.830 4.740 0.003 0.000 0.262 242 N C -1.025 174.500 175.510 0.024 0.000 1.144 242 N CA -0.353 52.696 53.050 -0.002 0.000 0.952 242 N CB 0.404 38.889 38.487 -0.004 0.000 1.081 242 N HN 0.388 nan 8.380 nan 0.000 0.480 243 V N 1.922 121.868 119.914 0.053 0.000 3.019 243 V HA 0.773 4.895 4.120 0.003 0.000 0.317 243 V C -2.331 173.800 176.094 0.061 0.000 1.094 243 V CA -2.369 59.972 62.300 0.070 0.000 1.000 243 V CB 1.006 32.901 31.823 0.120 0.000 1.060 243 V HN 0.463 nan 8.190 nan 0.000 0.443 244 P HA 0.121 nan 4.420 nan 0.000 0.264 244 P C 0.650 177.977 177.300 0.045 0.000 1.183 244 P CA 0.078 63.200 63.100 0.037 0.000 0.763 244 P CB 0.428 32.144 31.700 0.028 0.000 0.807 245 Q N 2.126 121.949 119.800 0.039 0.000 2.133 245 Q HA -0.247 4.095 4.340 0.003 0.000 0.208 245 Q C 1.635 177.656 176.000 0.035 0.000 0.991 245 Q CA 1.887 57.715 55.803 0.041 0.000 0.867 245 Q CB -0.290 28.466 28.738 0.030 0.000 0.911 245 Q HN 0.643 nan 8.270 nan 0.000 0.417 246 Q N -0.337 119.477 119.800 0.023 0.000 2.297 246 Q HA -0.044 4.298 4.340 0.003 0.000 0.204 246 Q C 2.155 178.162 176.000 0.011 0.000 0.962 246 Q CA 0.702 56.513 55.803 0.013 0.000 0.879 246 Q CB 0.221 28.963 28.738 0.007 0.000 0.947 246 Q HN 0.184 nan 8.270 nan 0.000 0.462 247 V N 0.632 120.558 119.914 0.019 0.000 2.407 247 V HA -0.184 3.938 4.120 0.003 0.000 0.245 247 V C 2.237 178.325 176.094 -0.011 0.000 1.041 247 V CA 1.655 63.962 62.300 0.011 0.000 1.040 247 V CB -0.657 31.180 31.823 0.024 0.000 0.671 247 V HN 0.329 nan 8.190 nan 0.000 0.455 248 A N -0.001 122.837 122.820 0.030 0.000 1.933 248 A HA -0.207 4.115 4.320 0.003 0.000 0.218 248 A C 2.370 179.940 177.584 -0.023 0.000 1.175 248 A CA 1.586 53.644 52.037 0.035 0.000 0.628 248 A CB -0.453 18.664 19.000 0.194 0.000 0.814 248 A HN 0.476 nan 8.150 nan 0.000 0.444 249 R N -0.957 119.547 120.500 0.006 0.000 2.081 249 R HA -0.087 4.255 4.340 0.003 0.000 0.235 249 R C 2.252 178.536 176.300 -0.027 0.000 1.131 249 R CA 1.783 57.882 56.100 -0.002 0.000 0.960 249 R CB -0.849 29.450 30.300 -0.001 0.000 0.856 249 R HN 0.533 nan 8.270 nan 0.000 0.436 250 T N 1.627 116.166 114.554 -0.025 0.000 2.708 250 T HA -0.094 4.257 4.350 0.003 0.000 0.266 250 T C 1.969 176.711 174.700 0.071 0.000 1.037 250 T CA 1.183 63.278 62.100 -0.009 0.000 1.146 250 T CB -0.149 68.745 68.868 0.042 0.000 0.865 250 T HN 0.149 nan 8.240 nan 0.000 0.435 251 I N 0.938 121.508 120.570 -0.000 0.000 2.226 251 I HA -0.158 4.014 4.170 0.003 0.000 0.245 251 I C 2.564 178.680 176.117 -0.003 0.000 1.100 251 I CA 1.417 62.687 61.300 -0.050 0.000 1.374 251 I CB -0.367 37.351 38.000 -0.470 0.000 1.057 251 I HN 0.339 nan 8.210 nan 0.000 0.413 252 E N 0.374 120.539 120.200 -0.059 0.000 2.208 252 E HA -0.216 4.136 4.350 0.003 0.000 0.193 252 E C 1.732 178.412 176.600 0.134 0.000 0.988 252 E CA 1.001 57.443 56.400 0.069 0.000 0.828 252 E CB -0.196 29.544 29.700 0.066 0.000 0.763 252 E HN 0.414 nan 8.360 nan 0.000 0.478 253 N N 0.355 119.079 118.700 0.040 0.000 2.084 253 N HA -0.176 4.566 4.740 0.003 0.000 0.190 253 N C 1.304 176.807 175.510 -0.011 0.000 1.030 253 N CA 1.303 54.326 53.050 -0.045 0.000 0.849 253 N CB -0.169 38.197 38.487 -0.202 0.000 1.012 253 N HN 0.204 nan 8.380 nan 0.000 0.423 254 W N -0.468 120.854 121.300 0.037 0.000 2.358 254 W HA -0.136 4.526 4.660 0.002 0.000 0.303 254 W C 2.047 178.612 176.519 0.076 0.000 1.208 254 W CA 0.932 58.301 57.345 0.041 0.000 1.274 254 W CB -0.624 28.848 29.460 0.020 0.000 1.138 254 W HN 0.157 nan 8.180 nan 0.000 0.515 255 Y N 0.541 120.977 120.300 0.226 0.000 2.114 255 Y HA -0.286 4.266 4.550 0.002 0.000 0.284 255 Y C 2.136 178.118 175.900 0.138 0.000 1.143 255 Y CA 1.780 59.972 58.100 0.152 0.000 1.135 255 Y CB -0.847 37.683 38.460 0.116 0.000 0.980 255 Y HN -0.217 nan 8.280 nan 0.000 0.499 256 L N 1.027 122.340 121.223 0.150 0.000 2.042 256 L HA -0.216 4.126 4.340 0.003 0.000 0.210 256 L C 2.495 179.404 176.870 0.064 0.000 1.076 256 L CA 2.067 56.951 54.840 0.074 0.000 0.749 256 L CB -1.182 40.956 42.059 0.132 0.000 0.893 256 L HN 0.234 nan 8.230 nan 0.000 0.432 257 K N -0.458 119.990 120.400 0.080 0.000 2.148 257 K HA -0.118 4.204 4.320 0.003 0.000 0.204 257 K C 1.231 177.925 176.600 0.157 0.000 1.050 257 K CA 1.614 57.961 56.287 0.101 0.000 0.942 257 K CB 0.032 32.564 32.500 0.052 0.000 0.724 257 K HN 0.494 nan 8.250 nan 0.000 0.446 258 T N -2.109 112.485 114.554 0.067 0.000 3.214 258 T HA 0.120 4.472 4.350 0.003 0.000 0.264 258 T C 0.960 175.519 174.700 -0.234 0.000 1.012 258 T CA -0.288 61.751 62.100 -0.103 0.000 0.901 258 T CB 0.657 69.449 68.868 -0.127 0.000 1.070 258 T HN 0.106 nan 8.240 nan 0.000 0.561 259 E N 2.775 122.908 120.200 -0.111 0.000 2.160 259 E HA -0.243 4.109 4.350 0.003 0.000 0.195 259 E C 2.015 178.548 176.600 -0.111 0.000 0.991 259 E CA 1.540 57.838 56.400 -0.170 0.000 0.810 259 E CB -0.509 29.151 29.700 -0.067 0.000 0.742 259 E HN 0.860 nan 8.360 nan 0.000 0.466 260 H N -0.151 118.956 119.070 0.061 0.000 2.489 260 H HA 0.003 4.560 4.556 0.003 0.000 0.293 260 H C 1.346 176.677 175.328 0.004 0.000 1.066 260 H CA 1.293 57.397 56.048 0.092 0.000 1.305 260 H CB -0.064 29.767 29.762 0.116 0.000 1.386 260 H HN 0.141 nan 8.280 nan 0.000 0.551 261 K N 0.744 120.806 120.400 -0.564 0.000 2.296 261 K HA 0.060 4.382 4.320 0.003 0.000 0.200 261 K C 1.575 178.182 176.600 0.012 0.000 1.048 261 K CA 0.380 56.466 56.287 -0.335 0.000 0.966 261 K CB 0.290 32.455 32.500 -0.558 0.000 0.754 261 K HN 0.295 nan 8.250 nan 0.000 0.466 262 R N 0.600 121.083 120.500 -0.028 0.000 2.466 262 R HA 0.187 4.528 4.340 0.003 0.000 0.279 262 R C -0.075 176.200 176.300 -0.042 0.000 0.976 262 R CA -0.025 56.090 56.100 0.026 0.000 1.081 262 R CB 0.524 30.848 30.300 0.040 0.000 1.215 262 R HN -0.036 nan 8.270 nan 0.000 0.546 263 R N 0.055 120.526 120.500 -0.049 0.000 2.774 263 R HA 0.383 4.725 4.340 0.003 0.000 0.272 263 R C -2.695 173.638 176.300 0.054 0.000 1.000 263 R CA -1.944 54.127 56.100 -0.049 0.000 0.906 263 R CB 1.490 31.673 30.300 -0.195 0.000 1.227 263 R HN -0.106 nan 8.270 nan 0.000 0.468 264 P HA 0.151 nan 4.420 nan 0.000 0.273 264 P C -2.451 174.954 177.300 0.174 0.000 1.250 264 P CA -1.045 62.134 63.100 0.133 0.000 0.793 264 P CB -0.052 31.715 31.700 0.110 0.000 1.011 265 P HA 0.012 nan 4.420 nan 0.000 0.266 265 P C -0.299 177.109 177.300 0.180 0.000 1.186 265 P CA 0.542 63.751 63.100 0.181 0.000 0.767 265 P CB 0.099 31.884 31.700 0.142 0.000 0.820 266 I N 1.614 122.282 120.570 0.164 0.000 2.588 266 I HA 0.142 4.314 4.170 0.003 0.000 0.283 266 I C 1.243 177.421 176.117 0.102 0.000 1.119 266 I CA 0.389 61.788 61.300 0.164 0.000 1.419 266 I CB 0.391 38.407 38.000 0.027 0.000 1.394 266 I HN 0.421 nan 8.210 nan 0.000 0.562 267 T N 1.661 116.308 114.554 0.155 0.000 2.888 267 T HA 0.313 4.665 4.350 0.003 0.000 0.288 267 T C 0.938 175.661 174.700 0.038 0.000 1.063 267 T CA -0.518 61.629 62.100 0.079 0.000 1.010 267 T CB 1.625 70.581 68.868 0.147 0.000 1.214 267 T HN 0.398 nan 8.240 nan 0.000 0.533 268 V N -1.084 118.728 119.914 -0.169 0.000 3.026 268 V HA 0.080 4.202 4.120 0.003 0.000 0.265 268 V C 1.647 177.625 176.094 -0.194 0.000 1.121 268 V CA 1.106 63.281 62.300 -0.209 0.000 1.142 268 V CB -1.656 29.943 31.823 -0.374 0.000 0.730 268 V HN 0.738 nan 8.190 nan 0.000 0.503 269 F N 0.360 120.388 119.950 0.130 0.000 2.569 269 F HA 0.289 4.818 4.527 0.004 0.000 0.295 269 F C 1.301 177.181 175.800 0.133 0.000 1.115 269 F CA -0.632 57.435 58.000 0.111 0.000 1.450 269 F CB -0.455 38.602 39.000 0.096 0.000 1.107 269 F HN 0.177 nan 8.300 nan 0.000 0.563 270 D N 1.254 121.864 120.400 0.351 0.000 2.372 270 D HA 0.017 4.659 4.640 0.003 0.000 0.243 270 D C 0.719 177.088 176.300 0.115 0.000 1.121 270 D CA 0.555 54.765 54.000 0.350 0.000 0.898 270 D CB 1.005 42.118 40.800 0.522 0.000 1.202 270 D HN 0.315 nan 8.370 nan 0.000 0.428 271 D N 0.723 121.112 120.400 -0.018 0.000 2.516 271 D HA -0.088 4.554 4.640 0.003 0.000 0.241 271 D C 1.469 177.544 176.300 -0.375 0.000 1.246 271 D CA -0.232 53.548 54.000 -0.367 0.000 0.808 271 D CB -0.535 40.156 40.800 -0.182 0.000 1.147 271 D HN 0.405 nan 8.370 nan 0.000 0.527 272 F N 1.234 121.131 119.950 -0.087 0.000 2.216 272 F HA 0.017 4.545 4.527 0.002 0.000 0.300 272 F C 2.071 177.886 175.800 0.024 0.000 1.085 272 F CA 0.533 58.535 58.000 0.003 0.000 1.326 272 F CB -1.039 38.022 39.000 0.101 0.000 1.027 272 F HN 0.039 nan 8.300 nan 0.000 0.497 273 W N 1.532 122.274 121.300 -0.930 0.000 2.937 273 W HA 0.176 4.839 4.660 0.005 0.000 0.245 273 W C 0.862 177.235 176.519 -0.243 0.000 1.306 273 W CA 0.272 57.262 57.345 -0.592 0.000 1.470 273 W CB -0.980 28.026 29.460 -0.757 0.000 1.132 273 W HN 0.165 nan 8.180 nan 0.000 0.675 274 K N 0.836 120.804 120.400 -0.722 0.000 2.426 274 K HA 0.037 4.359 4.320 0.003 0.000 0.193 274 K C 1.062 177.519 176.600 -0.238 0.000 1.028 274 K CA 0.436 56.368 56.287 -0.592 0.000 1.047 274 K CB 0.187 32.209 32.500 -0.797 0.000 0.821 274 K HN -0.133 nan 8.250 nan 0.000 0.513 275 K N 0.000 120.319 120.400 -0.134 0.000 2.780 275 K HA 0.000 4.322 4.320 0.003 0.000 0.191 275 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 275 K CB 0.000 32.507 32.500 0.012 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543