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 1xk0_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLA DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYESRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.289 177.300 -0.018 0.000 1.155 10 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 10 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 11 Q N -0.126 119.664 119.800 -0.017 0.000 1.890 11 Q HA -0.043 4.297 4.340 -0.000 0.000 0.208 11 Q C -0.277 175.708 176.000 -0.024 0.000 0.982 11 Q CA 1.266 57.058 55.803 -0.019 0.000 0.856 11 Q CB -0.229 28.500 28.738 -0.016 0.000 0.915 11 Q HN 0.453 nan 8.270 nan 0.000 0.427 12 D N 1.242 121.627 120.400 -0.026 0.000 2.472 12 D HA -0.086 4.554 4.640 -0.000 0.000 0.237 12 D C 1.170 177.444 176.300 -0.043 0.000 1.141 12 D CA 0.043 54.023 54.000 -0.033 0.000 0.875 12 D CB 0.972 41.754 40.800 -0.030 0.000 1.192 12 D HN 0.227 nan 8.370 nan 0.000 0.450 13 L N 3.194 124.384 121.223 -0.055 0.000 2.042 13 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 13 L C 2.355 179.162 176.870 -0.105 0.000 1.076 13 L CA 2.136 56.931 54.840 -0.075 0.000 0.749 13 L CB -0.922 41.087 42.059 -0.083 0.000 0.893 13 L HN 0.527 nan 8.230 nan 0.000 0.432 14 S N -1.290 114.351 115.700 -0.098 0.000 2.383 14 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 14 S C 1.756 176.322 174.600 -0.057 0.000 1.030 14 S CA 1.219 59.359 58.200 -0.099 0.000 1.002 14 S CB -0.704 62.479 63.200 -0.028 0.000 0.829 14 S HN 0.608 nan 8.310 nan 0.000 0.467 15 E N 2.122 122.300 120.200 -0.038 0.000 2.047 15 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 15 E C 2.572 179.156 176.600 -0.027 0.000 0.987 15 E CA 1.175 57.563 56.400 -0.020 0.000 0.799 15 E CB -0.813 28.876 29.700 -0.018 0.000 0.752 15 E HN 0.663 nan 8.360 nan 0.000 0.449 16 A N 1.875 124.671 122.820 -0.040 0.000 1.858 16 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 16 A C 2.439 179.999 177.584 -0.041 0.000 1.190 16 A CA 1.222 53.237 52.037 -0.037 0.000 0.617 16 A CB -0.936 18.040 19.000 -0.040 0.000 0.827 16 A HN 0.156 nan 8.150 nan 0.000 0.443 17 L N -0.663 120.512 121.223 -0.080 0.000 2.043 17 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 17 L C 2.677 179.557 176.870 0.016 0.000 1.075 17 L CA 2.155 56.942 54.840 -0.088 0.000 0.752 17 L CB -0.450 41.403 42.059 -0.344 0.000 0.891 17 L HN 0.500 nan 8.230 nan 0.000 0.432 18 K N 0.312 120.727 120.400 0.026 0.000 1.985 18 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 18 K C 1.997 178.601 176.600 0.006 0.000 1.047 18 K CA 1.791 58.117 56.287 0.066 0.000 0.932 18 K CB -0.028 32.504 32.500 0.053 0.000 0.716 18 K HN 0.283 nan 8.250 nan 0.000 0.439 19 E N -0.428 119.766 120.200 -0.009 0.000 2.150 19 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 19 E C 1.816 178.400 176.600 -0.027 0.000 0.985 19 E CA 0.864 57.251 56.400 -0.022 0.000 0.814 19 E CB -0.021 29.668 29.700 -0.018 0.000 0.752 19 E HN 0.428 nan 8.360 nan 0.000 0.466 20 A N 0.856 123.664 122.820 -0.020 0.000 2.015 20 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 20 A C 2.199 179.761 177.584 -0.038 0.000 1.163 20 A CA 1.686 53.712 52.037 -0.019 0.000 0.646 20 A CB -0.404 18.592 19.000 -0.007 0.000 0.806 20 A HN 0.322 nan 8.150 nan 0.000 0.448 21 T N -4.024 110.495 114.554 -0.059 0.000 3.176 21 T HA 0.263 4.613 4.350 -0.000 0.000 0.263 21 T C 1.224 175.763 174.700 -0.269 0.000 1.021 21 T CA 0.333 62.318 62.100 -0.191 0.000 0.905 21 T CB 0.336 69.067 68.868 -0.229 0.000 1.057 21 T HN 0.178 nan 8.240 nan 0.000 0.558 22 K N 2.531 122.848 120.400 -0.138 0.000 2.032 22 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 22 K C 2.465 179.016 176.600 -0.082 0.000 1.048 22 K CA 1.833 58.054 56.287 -0.109 0.000 0.927 22 K CB -0.123 32.337 32.500 -0.066 0.000 0.712 22 K HN 0.570 nan 8.250 nan 0.000 0.441 23 E N 0.598 120.752 120.200 -0.076 0.000 2.072 23 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 23 E C 1.848 178.415 176.600 -0.054 0.000 0.982 23 E CA 1.913 58.287 56.400 -0.044 0.000 0.803 23 E CB -0.783 28.899 29.700 -0.030 0.000 0.755 23 E HN 0.193 nan 8.360 nan 0.000 0.453 24 V N -0.042 119.796 119.914 -0.126 0.000 2.427 24 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 24 V C 2.839 178.847 176.094 -0.144 0.000 1.051 24 V CA 1.956 64.185 62.300 -0.117 0.000 1.048 24 V CB -1.238 30.512 31.823 -0.122 0.000 0.666 24 V HN 0.305 nan 8.190 nan 0.000 0.456 25 H N 1.466 120.248 119.070 -0.479 0.000 2.319 25 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 25 H C 2.270 177.600 175.328 0.003 0.000 1.092 25 H CA 2.519 58.401 56.048 -0.276 0.000 1.302 25 H CB -0.444 29.127 29.762 -0.319 0.000 1.373 25 H HN 0.483 nan 8.280 nan 0.000 0.497 26 T N 1.393 116.033 114.554 0.144 0.000 2.720 26 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 26 T C 2.127 176.869 174.700 0.070 0.000 1.037 26 T CA 1.724 63.899 62.100 0.125 0.000 1.144 26 T CB -0.158 68.758 68.868 0.080 0.000 0.864 26 T HN 0.521 nan 8.240 nan 0.000 0.444 27 Q N 0.565 120.402 119.800 0.061 0.000 2.124 27 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 27 Q C 2.767 178.844 176.000 0.127 0.000 0.977 27 Q CA 1.297 57.149 55.803 0.081 0.000 0.850 27 Q CB -0.332 28.452 28.738 0.077 0.000 0.901 27 Q HN 0.559 nan 8.270 nan 0.000 0.429 28 A N 1.619 124.533 122.820 0.156 0.000 1.877 28 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 28 A C 1.897 179.569 177.584 0.146 0.000 1.186 28 A CA 1.577 53.788 52.037 0.290 0.000 0.620 28 A CB -0.474 18.724 19.000 0.329 0.000 0.822 28 A HN 0.332 nan 8.150 nan 0.000 0.443 29 E N 0.070 120.271 120.200 0.002 0.000 2.023 29 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 29 E C 1.167 177.750 176.600 -0.029 0.000 1.003 29 E CA 1.294 57.672 56.400 -0.036 0.000 0.809 29 E CB -0.273 29.432 29.700 0.008 0.000 0.755 29 E HN 0.562 nan 8.360 nan 0.000 0.449 30 N N 0.724 119.433 118.700 0.014 0.000 2.515 30 N HA 0.027 4.767 4.740 -0.000 0.000 0.191 30 N C -0.178 175.345 175.510 0.022 0.000 1.182 30 N CA 0.187 53.247 53.050 0.016 0.000 0.879 30 N CB 0.098 38.605 38.487 0.032 0.000 0.984 30 N HN 0.033 nan 8.380 nan 0.000 0.453 31 A N 1.009 123.846 122.820 0.029 0.000 2.520 31 A HA -0.027 4.293 4.320 -0.000 0.000 0.245 31 A C 1.449 179.043 177.584 0.017 0.000 1.072 31 A CA -0.224 51.856 52.037 0.072 0.000 0.761 31 A CB 0.348 19.451 19.000 0.172 0.000 1.004 31 A HN 0.286 nan 8.150 nan 0.000 0.499 32 E N 1.654 121.891 120.200 0.063 0.000 2.108 32 E HA -0.272 4.078 4.350 -0.000 0.000 0.203 32 E C 1.322 177.952 176.600 0.050 0.000 1.022 32 E CA 2.072 58.504 56.400 0.053 0.000 0.823 32 E CB -0.185 29.560 29.700 0.076 0.000 0.744 32 E HN 0.859 nan 8.360 nan 0.000 0.456 33 F N 0.466 120.387 119.950 -0.049 0.000 2.102 33 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 33 F C 2.279 178.006 175.800 -0.121 0.000 1.105 33 F CA 1.432 59.400 58.000 -0.053 0.000 1.239 33 F CB -0.170 38.822 39.000 -0.013 0.000 0.991 33 F HN 0.059 nan 8.300 nan 0.000 0.474 34 M N -0.181 119.203 119.600 -0.361 0.000 2.175 34 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 34 M C 2.240 178.409 176.300 -0.220 0.000 1.063 34 M CA 1.274 56.301 55.300 -0.455 0.000 1.119 34 M CB -1.039 31.205 32.600 -0.592 0.000 1.377 34 M HN 0.075 nan 8.290 nan 0.000 0.415 35 R N 0.438 120.851 120.500 -0.144 0.000 2.096 35 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 35 R C 1.680 177.938 176.300 -0.070 0.000 1.127 35 R CA 1.304 57.359 56.100 -0.074 0.000 0.968 35 R CB -1.052 29.225 30.300 -0.038 0.000 0.861 35 R HN 0.613 nan 8.270 nan 0.000 0.440 36 N N -0.626 118.011 118.700 -0.106 0.000 2.216 36 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 36 N C 1.584 177.017 175.510 -0.128 0.000 1.017 36 N CA 0.541 53.523 53.050 -0.114 0.000 0.861 36 N CB -0.184 38.226 38.487 -0.129 0.000 0.986 36 N HN 0.026 nan 8.380 nan 0.000 0.428 37 F N 2.559 122.296 119.950 -0.355 0.000 2.102 37 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 37 F C 2.419 178.111 175.800 -0.180 0.000 1.105 37 F CA 1.429 59.242 58.000 -0.313 0.000 1.239 37 F CB -0.408 38.337 39.000 -0.425 0.000 0.991 37 F HN 0.005 nan 8.300 nan 0.000 0.474 38 Q N 0.192 120.083 119.800 0.150 0.000 2.014 38 Q HA -0.276 4.064 4.340 -0.000 0.000 0.207 38 Q C 2.229 178.256 176.000 0.045 0.000 0.993 38 Q CA 2.406 58.260 55.803 0.085 0.000 0.850 38 Q CB -0.299 28.447 28.738 0.014 0.000 0.916 38 Q HN 0.422 nan 8.270 nan 0.000 0.417 39 K N -1.422 118.978 120.400 0.000 0.000 2.026 39 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 39 K C 1.329 177.903 176.600 -0.043 0.000 1.048 39 K CA 1.194 57.468 56.287 -0.022 0.000 0.929 39 K CB 0.006 32.486 32.500 -0.033 0.000 0.713 39 K HN 0.450 nan 8.250 nan 0.000 0.439 40 G N 0.552 109.302 108.800 -0.082 0.000 2.321 40 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.174 40 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.174 40 G C 0.213 175.008 174.900 -0.175 0.000 1.008 40 G CA -0.123 44.892 45.100 -0.142 0.000 0.739 40 G HN 0.265 nan 8.290 nan 0.000 0.502 41 Q N 0.756 120.464 119.800 -0.153 0.000 2.265 41 Q HA 0.449 4.789 4.340 -0.000 0.000 0.217 41 Q C 0.480 176.374 176.000 -0.177 0.000 0.916 41 Q CA 0.029 55.751 55.803 -0.135 0.000 0.948 41 Q CB 0.199 28.883 28.738 -0.089 0.000 1.020 41 Q HN 0.434 nan 8.270 nan 0.000 0.462 42 V N 1.069 120.809 119.914 -0.291 0.000 2.509 42 V HA 0.346 4.466 4.120 -0.000 0.000 0.284 42 V C 0.186 176.141 176.094 -0.233 0.000 1.047 42 V CA -0.065 62.034 62.300 -0.335 0.000 0.952 42 V CB 1.546 32.940 31.823 -0.715 0.000 0.988 42 V HN 0.494 nan 8.190 nan 0.000 0.469 43 T N 3.530 118.018 114.554 -0.109 0.000 2.910 43 T HA 0.457 4.807 4.350 -0.000 0.000 0.279 43 T C 1.055 175.732 174.700 -0.037 0.000 0.989 43 T CA -0.498 61.563 62.100 -0.065 0.000 0.968 43 T CB 1.108 69.968 68.868 -0.013 0.000 1.135 43 T HN 0.617 nan 8.240 nan 0.000 0.562 44 R N 0.111 120.596 120.500 -0.024 0.000 2.081 44 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 44 R C 1.962 178.251 176.300 -0.018 0.000 1.131 44 R CA 1.693 57.779 56.100 -0.023 0.000 0.960 44 R CB -0.376 29.956 30.300 0.054 0.000 0.856 44 R HN 0.641 nan 8.270 nan 0.000 0.436 45 D N -0.378 120.033 120.400 0.018 0.000 2.144 45 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 45 D C 1.886 178.236 176.300 0.082 0.000 0.984 45 D CA 1.551 55.572 54.000 0.035 0.000 0.834 45 D CB -0.363 40.467 40.800 0.051 0.000 0.955 45 D HN 0.404 nan 8.370 nan 0.000 0.465 46 G N 0.016 108.898 108.800 0.135 0.000 2.404 46 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 46 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 46 G C 1.498 176.588 174.900 0.316 0.000 1.174 46 G CA 0.114 45.386 45.100 0.287 0.000 0.780 46 G HN 0.200 nan 8.290 nan 0.000 0.537 47 F N 1.623 121.579 119.950 0.010 0.000 2.134 47 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 47 F C 2.692 178.397 175.800 -0.159 0.000 1.097 47 F CA 1.708 59.674 58.000 -0.057 0.000 1.264 47 F CB -0.072 38.746 39.000 -0.303 0.000 1.001 47 F HN 0.032 nan 8.300 nan 0.000 0.479 48 K N -0.016 120.271 120.400 -0.189 0.000 2.152 48 K HA -0.161 4.158 4.320 -0.000 0.000 0.206 48 K C 2.092 178.717 176.600 0.041 0.000 1.048 48 K CA 1.525 57.689 56.287 -0.205 0.000 0.933 48 K CB -0.354 32.023 32.500 -0.206 0.000 0.721 48 K HN 0.345 nan 8.250 nan 0.000 0.447 49 L N 0.291 121.554 121.223 0.066 0.000 2.156 49 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 49 L C 2.155 179.042 176.870 0.028 0.000 1.095 49 L CA 0.516 55.406 54.840 0.082 0.000 0.770 49 L CB -0.111 41.979 42.059 0.051 0.000 0.914 49 L HN -0.006 nan 8.230 nan 0.000 0.439 50 V N -0.542 119.382 119.914 0.017 0.000 2.307 50 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 50 V C 2.521 178.518 176.094 -0.162 0.000 1.045 50 V CA 1.417 63.726 62.300 0.015 0.000 1.024 50 V CB -0.319 31.586 31.823 0.137 0.000 0.651 50 V HN 0.344 nan 8.190 nan 0.000 0.449 51 M N -0.044 119.365 119.600 -0.318 0.000 2.132 51 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 51 M C 2.445 178.645 176.300 -0.166 0.000 1.065 51 M CA 2.135 57.228 55.300 -0.345 0.000 1.122 51 M CB -1.586 30.791 32.600 -0.372 0.000 1.365 51 M HN 0.386 nan 8.290 nan 0.000 0.411 52 A N -0.001 122.796 122.820 -0.038 0.000 1.908 52 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 52 A C 2.535 180.199 177.584 0.134 0.000 1.181 52 A CA 2.203 54.255 52.037 0.026 0.000 0.627 52 A CB -0.817 18.233 19.000 0.082 0.000 0.818 52 A HN 0.489 nan 8.150 nan 0.000 0.445 53 S N -0.132 115.621 115.700 0.088 0.000 2.343 53 S HA -0.116 4.354 4.470 -0.000 0.000 0.219 53 S C 1.846 176.428 174.600 -0.031 0.000 1.033 53 S CA 1.478 59.729 58.200 0.084 0.000 1.014 53 S CB -0.538 62.670 63.200 0.013 0.000 0.915 53 S HN 0.497 nan 8.310 nan 0.000 0.435 54 L N 0.136 121.279 121.223 -0.135 0.000 2.081 54 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 54 L C 2.376 179.178 176.870 -0.113 0.000 1.080 54 L CA 1.676 56.390 54.840 -0.210 0.000 0.754 54 L CB -0.555 41.213 42.059 -0.486 0.000 0.893 54 L HN 0.383 nan 8.230 nan 0.000 0.433 55 Y N 0.302 120.458 120.300 -0.241 0.000 2.114 55 Y HA -0.316 4.234 4.550 -0.000 0.000 0.284 55 Y C 2.585 178.375 175.900 -0.185 0.000 1.143 55 Y CA 1.986 59.946 58.100 -0.233 0.000 1.135 55 Y CB -0.598 37.658 38.460 -0.340 0.000 0.980 55 Y HN 0.199 nan 8.280 nan 0.000 0.499 56 H N -0.356 118.552 119.070 -0.270 0.000 2.352 56 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 56 H C 2.306 177.406 175.328 -0.380 0.000 1.097 56 H CA 2.269 58.101 56.048 -0.359 0.000 1.311 56 H CB -0.302 29.412 29.762 -0.081 0.000 1.377 56 H HN 0.359 nan 8.280 nan 0.000 0.504 57 I N -0.439 119.955 120.570 -0.293 0.000 2.179 57 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 57 I C 1.588 177.385 176.117 -0.534 0.000 1.088 57 I CA 1.310 62.258 61.300 -0.587 0.000 1.357 57 I CB -0.232 37.235 38.000 -0.888 0.000 1.051 57 I HN 0.260 nan 8.210 nan 0.000 0.409 58 Y N -0.049 120.034 120.300 -0.362 0.000 2.373 58 Y HA -0.124 4.426 4.550 -0.000 0.000 0.293 58 Y C 2.428 178.192 175.900 -0.226 0.000 1.129 58 Y CA 0.894 58.839 58.100 -0.259 0.000 1.226 58 Y CB -0.421 37.939 38.460 -0.167 0.000 1.000 58 Y HN -0.098 nan 8.280 nan 0.000 0.549 59 V N -0.631 119.162 119.914 -0.203 0.000 2.358 59 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 59 V C 2.418 178.441 176.094 -0.119 0.000 1.047 59 V CA 1.737 63.914 62.300 -0.206 0.000 1.035 59 V CB -1.177 30.374 31.823 -0.452 0.000 0.658 59 V HN 0.433 nan 8.190 nan 0.000 0.452 60 A N -0.133 122.565 122.820 -0.204 0.000 1.854 60 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 60 A C 2.136 179.563 177.584 -0.263 0.000 1.192 60 A CA 1.900 53.763 52.037 -0.291 0.000 0.611 60 A CB -0.626 18.027 19.000 -0.578 0.000 0.832 60 A HN 0.431 nan 8.150 nan 0.000 0.442 61 L N 0.435 121.496 121.223 -0.271 0.000 1.989 61 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 61 L C 2.067 178.921 176.870 -0.027 0.000 1.071 61 L CA 2.636 57.363 54.840 -0.189 0.000 0.749 61 L CB -0.924 40.973 42.059 -0.270 0.000 0.890 61 L HN 0.540 nan 8.230 nan 0.000 0.431 62 E N -0.807 119.438 120.200 0.074 0.000 2.268 62 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 62 E C 1.989 178.655 176.600 0.110 0.000 0.995 62 E CA 1.029 57.536 56.400 0.178 0.000 0.836 62 E CB -0.045 29.811 29.700 0.261 0.000 0.763 62 E HN 0.687 nan 8.360 nan 0.000 0.491 63 E N 0.829 121.066 120.200 0.062 0.000 2.107 63 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 63 E C 1.700 178.323 176.600 0.038 0.000 0.982 63 E CA 0.682 57.122 56.400 0.066 0.000 0.809 63 E CB 0.295 30.057 29.700 0.104 0.000 0.756 63 E HN 0.065 nan 8.360 nan 0.000 0.459 64 E N 0.545 120.749 120.200 0.006 0.000 2.152 64 E HA -0.096 4.253 4.350 -0.000 0.000 0.192 64 E C 2.130 178.647 176.600 -0.139 0.000 0.983 64 E CA 0.489 56.863 56.400 -0.043 0.000 0.818 64 E CB -0.053 29.607 29.700 -0.067 0.000 0.758 64 E HN 0.438 nan 8.360 nan 0.000 0.467 65 I N 1.228 121.708 120.570 -0.150 0.000 2.252 65 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 65 I C 2.203 178.242 176.117 -0.130 0.000 1.102 65 I CA 0.972 62.108 61.300 -0.273 0.000 1.385 65 I CB -0.078 37.919 38.000 -0.005 0.000 1.064 65 I HN -0.006 nan 8.210 nan 0.000 0.414 66 E N 0.515 120.712 120.200 -0.005 0.000 2.110 66 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 66 E C 2.153 178.707 176.600 -0.077 0.000 0.988 66 E CA 0.845 57.237 56.400 -0.013 0.000 0.804 66 E CB -0.360 29.373 29.700 0.055 0.000 0.745 66 E HN 0.388 nan 8.360 nan 0.000 0.458 67 R N 0.803 121.264 120.500 -0.064 0.000 2.148 67 R HA -0.073 4.267 4.340 -0.000 0.000 0.227 67 R C 0.270 176.522 176.300 -0.081 0.000 1.103 67 R CA 1.147 57.212 56.100 -0.059 0.000 0.983 67 R CB 0.079 30.356 30.300 -0.037 0.000 0.874 67 R HN 0.069 nan 8.270 nan 0.000 0.451 68 N N -0.147 118.479 118.700 -0.124 0.000 2.238 68 N HA 0.011 4.751 4.740 -0.000 0.000 0.235 68 N C 0.562 176.023 175.510 -0.082 0.000 1.209 68 N CA -0.181 52.810 53.050 -0.097 0.000 0.879 68 N CB 0.883 39.312 38.487 -0.096 0.000 1.136 68 N HN 0.247 nan 8.380 nan 0.000 0.517 69 K N 0.966 121.240 120.400 -0.209 0.000 2.147 69 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 69 K C 0.910 177.364 176.600 -0.244 0.000 1.049 69 K CA 1.239 57.286 56.287 -0.400 0.000 0.936 69 K CB 0.004 31.808 32.500 -1.160 0.000 0.722 69 K HN 0.232 nan 8.250 nan 0.000 0.446 70 E N 1.204 121.310 120.200 -0.157 0.000 2.489 70 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 70 E C -0.077 176.505 176.600 -0.030 0.000 1.057 70 E CA -0.215 56.135 56.400 -0.083 0.000 0.866 70 E CB 0.520 30.179 29.700 -0.068 0.000 0.916 70 E HN 0.233 nan 8.360 nan 0.000 0.500 71 S N 0.895 116.594 115.700 -0.002 0.000 2.562 71 S HA 0.136 4.606 4.470 -0.000 0.000 0.275 71 S C -1.926 172.695 174.600 0.036 0.000 1.281 71 S CA -1.739 56.474 58.200 0.022 0.000 1.045 71 S CB 1.029 64.252 63.200 0.038 0.000 0.962 71 S HN -0.197 nan 8.310 nan 0.000 0.503 72 P HA -0.090 nan 4.420 nan 0.000 0.223 72 P C 1.199 178.509 177.300 0.017 0.000 1.144 72 P CA 0.803 63.906 63.100 0.006 0.000 0.783 72 P CB -0.125 31.575 31.700 0.001 0.000 0.771 73 V N -6.300 113.647 119.914 0.056 0.000 3.306 73 V HA 0.089 4.209 4.120 -0.000 0.000 0.264 73 V C 1.451 177.640 176.094 0.157 0.000 1.149 73 V CA 1.211 63.562 62.300 0.085 0.000 1.143 73 V CB -1.013 30.868 31.823 0.096 0.000 0.767 73 V HN 0.002 nan 8.190 nan 0.000 0.476 74 F N -0.001 119.948 119.950 -0.002 0.000 2.835 74 F HA 0.633 5.160 4.527 -0.000 0.000 0.341 74 F C 2.235 178.033 175.800 -0.003 0.000 0.940 74 F CA 0.347 58.358 58.000 0.018 0.000 1.125 74 F CB 0.135 39.160 39.000 0.042 0.000 0.974 74 F HN 0.086 nan 8.300 nan 0.000 0.601 75 A N 1.732 124.561 122.820 0.016 0.000 1.909 75 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 75 A C -0.358 177.117 177.584 -0.182 0.000 1.223 75 A CA 2.639 54.649 52.037 -0.045 0.000 0.658 75 A CB -2.209 16.771 19.000 -0.033 0.000 0.831 75 A HN 0.360 nan 8.150 nan 0.000 0.462 76 P HA -0.120 nan 4.420 nan 0.000 0.217 76 P C 1.072 178.085 177.300 -0.478 0.000 1.148 76 P CA 1.910 64.837 63.100 -0.288 0.000 0.828 76 P CB -0.166 31.403 31.700 -0.218 0.000 0.783 77 V N -6.104 113.436 119.914 -0.623 0.000 3.177 77 V HA 0.228 4.348 4.120 -0.000 0.000 0.342 77 V C 0.050 175.798 176.094 -0.577 0.000 1.379 77 V CA -0.791 61.097 62.300 -0.688 0.000 1.191 77 V CB -1.603 29.745 31.823 -0.792 0.000 1.167 77 V HN -0.067 nan 8.190 nan 0.000 0.471 78 Y N 1.981 121.860 120.300 -0.703 0.000 2.539 78 Y HA 0.616 5.166 4.550 -0.000 0.000 0.352 78 Y C -0.647 175.014 175.900 -0.398 0.000 1.004 78 Y CA -1.871 56.087 58.100 -0.235 0.000 1.278 78 Y CB 0.496 38.927 38.460 -0.048 0.000 1.136 78 Y HN 0.297 nan 8.280 nan 0.000 0.528 79 F N 8.866 128.728 119.950 -0.147 0.000 2.584 79 F HA 0.310 4.837 4.527 0.000 0.000 0.328 79 F C -1.637 174.028 175.800 -0.226 0.000 1.407 79 F CA -2.114 55.807 58.000 -0.131 0.000 1.145 79 F CB 0.636 39.767 39.000 0.219 0.000 1.440 79 F HN 0.379 nan 8.300 nan 0.000 0.580 80 P HA -0.232 nan 4.420 nan 0.000 0.214 80 P C 1.269 178.552 177.300 -0.029 0.000 1.169 80 P CA 1.865 64.837 63.100 -0.214 0.000 0.908 80 P CB 0.550 32.036 31.700 -0.357 0.000 0.791 81 E N 0.240 120.419 120.200 -0.035 0.000 2.051 81 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 81 E C 2.063 178.756 176.600 0.156 0.000 0.991 81 E CA 1.276 57.717 56.400 0.070 0.000 0.799 81 E CB -0.607 29.114 29.700 0.035 0.000 0.748 81 E HN 0.404 nan 8.360 nan 0.000 0.449 82 E N 0.193 120.431 120.200 0.064 0.000 2.150 82 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 82 E C 1.997 178.503 176.600 -0.158 0.000 0.985 82 E CA 0.757 57.089 56.400 -0.114 0.000 0.814 82 E CB 0.038 29.565 29.700 -0.287 0.000 0.752 82 E HN 0.183 nan 8.360 nan 0.000 0.466 83 L N 0.080 121.274 121.223 -0.048 0.000 2.642 83 L HA 0.114 4.454 4.340 -0.000 0.000 0.233 83 L C 0.527 177.502 176.870 0.174 0.000 1.077 83 L CA -0.362 54.462 54.840 -0.027 0.000 0.879 83 L CB -0.143 41.619 42.059 -0.494 0.000 1.151 83 L HN 0.270 nan 8.230 nan 0.000 0.495 84 H N 1.147 120.256 119.070 0.066 0.000 3.167 84 H HA -0.009 4.547 4.556 -0.000 0.000 0.306 84 H C 0.157 175.462 175.328 -0.039 0.000 0.965 84 H CA 0.325 56.436 56.048 0.105 0.000 1.408 84 H CB 0.586 30.397 29.762 0.083 0.000 1.406 84 H HN 0.119 nan 8.280 nan 0.000 0.576 85 R N 3.117 123.521 120.500 -0.160 0.000 2.344 85 R HA 0.025 4.365 4.340 -0.000 0.000 0.209 85 R C 2.129 178.278 176.300 -0.252 0.000 0.886 85 R CA 0.114 55.947 56.100 -0.444 0.000 1.040 85 R CB -0.061 29.675 30.300 -0.939 0.000 1.114 85 R HN 0.685 nan 8.270 nan 0.000 0.547 86 K N 1.491 121.851 120.400 -0.066 0.000 2.034 86 K HA -0.156 4.164 4.320 -0.000 0.000 0.214 86 K C 1.817 178.453 176.600 0.060 0.000 1.051 86 K CA 1.965 58.281 56.287 0.048 0.000 0.931 86 K CB -0.034 32.540 32.500 0.122 0.000 0.715 86 K HN 0.078 nan 8.250 nan 0.000 0.446 87 A N 0.802 123.653 122.820 0.052 0.000 1.933 87 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 87 A C 2.303 179.855 177.584 -0.053 0.000 1.175 87 A CA 1.937 53.996 52.037 0.037 0.000 0.628 87 A CB -0.700 18.350 19.000 0.083 0.000 0.814 87 A HN 0.540 nan 8.150 nan 0.000 0.444 88 A N -0.504 122.238 122.820 -0.131 0.000 1.930 88 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 88 A C 2.119 179.642 177.584 -0.102 0.000 1.175 88 A CA 1.382 53.334 52.037 -0.142 0.000 0.627 88 A CB -0.485 18.377 19.000 -0.230 0.000 0.815 88 A HN 0.463 nan 8.150 nan 0.000 0.443 89 L N -0.889 120.274 121.223 -0.099 0.000 2.156 89 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 89 L C 2.498 179.187 176.870 -0.301 0.000 1.095 89 L CA 1.181 55.935 54.840 -0.144 0.000 0.770 89 L CB -0.408 41.599 42.059 -0.086 0.000 0.914 89 L HN 0.444 nan 8.230 nan 0.000 0.439 90 E N -0.463 119.577 120.200 -0.267 0.000 2.051 90 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 90 E C 2.261 178.560 176.600 -0.502 0.000 0.991 90 E CA 0.904 56.985 56.400 -0.532 0.000 0.799 90 E CB 0.000 29.650 29.700 -0.083 0.000 0.748 90 E HN 0.416 nan 8.360 nan 0.000 0.449 91 Q N 0.745 120.410 119.800 -0.225 0.000 2.096 91 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 91 Q C 1.656 177.579 176.000 -0.129 0.000 0.982 91 Q CA 1.258 56.977 55.803 -0.140 0.000 0.850 91 Q CB -0.209 28.479 28.738 -0.083 0.000 0.901 91 Q HN 0.312 nan 8.270 nan 0.000 0.422 92 D N 0.209 120.547 120.400 -0.104 0.000 2.149 92 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 92 D C 2.079 178.474 176.300 0.158 0.000 0.972 92 D CA 0.551 54.602 54.000 0.085 0.000 0.835 92 D CB -0.069 40.848 40.800 0.195 0.000 0.966 92 D HN 0.189 nan 8.370 nan 0.000 0.476 93 L N 0.470 121.561 121.223 -0.221 0.000 2.217 93 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 93 L C 2.411 179.111 176.870 -0.283 0.000 1.107 93 L CA 0.660 55.342 54.840 -0.263 0.000 0.783 93 L CB -0.343 41.163 42.059 -0.921 0.000 0.919 93 L HN -0.033 nan 8.230 nan 0.000 0.442 94 A N 0.173 122.670 122.820 -0.538 0.000 1.898 94 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 94 A C 2.147 179.756 177.584 0.042 0.000 1.181 94 A CA 1.393 53.338 52.037 -0.153 0.000 0.620 94 A CB -0.676 18.289 19.000 -0.058 0.000 0.819 94 A HN 0.400 nan 8.150 nan 0.000 0.442 95 F N -0.983 118.883 119.950 -0.140 0.000 2.113 95 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 95 F C 1.955 177.612 175.800 -0.239 0.000 1.103 95 F CA 1.556 59.417 58.000 -0.231 0.000 1.248 95 F CB -0.471 38.292 39.000 -0.396 0.000 0.999 95 F HN 0.367 nan 8.300 nan 0.000 0.475 96 W N -1.398 119.908 121.300 0.010 0.000 2.388 96 W HA -0.135 4.525 4.660 -0.000 0.000 0.294 96 W C 1.507 177.859 176.519 -0.278 0.000 1.212 96 W CA 1.124 58.382 57.345 -0.145 0.000 1.271 96 W CB -0.437 29.059 29.460 0.059 0.000 1.126 96 W HN 0.033 nan 8.180 nan 0.000 0.535 97 Y N -0.532 119.873 120.300 0.174 0.000 2.500 97 Y HA 0.423 4.973 4.550 -0.000 0.000 0.246 97 Y C 1.167 177.146 175.900 0.131 0.000 1.146 97 Y CA 0.164 58.364 58.100 0.166 0.000 1.230 97 Y CB 0.402 39.005 38.460 0.239 0.000 1.214 97 Y HN -0.104 nan 8.280 nan 0.000 0.526 98 G N 1.364 110.287 108.800 0.204 0.000 2.746 98 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.685 98 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.685 98 G C -1.845 173.215 174.900 0.268 0.000 1.350 98 G CA -0.552 44.639 45.100 0.151 0.000 0.837 98 G HN 0.018 nan 8.290 nan 0.000 0.564 99 P HA -0.164 nan 4.420 nan 0.000 0.218 99 P C 1.021 178.395 177.300 0.124 0.000 1.146 99 P CA 1.375 64.593 63.100 0.196 0.000 0.820 99 P CB 0.028 31.787 31.700 0.098 0.000 0.778 100 R N -0.237 120.308 120.500 0.075 0.000 2.702 100 R HA 0.098 4.438 4.340 -0.000 0.000 0.314 100 R C 1.960 178.214 176.300 -0.076 0.000 1.152 100 R CA -0.345 55.718 56.100 -0.062 0.000 1.097 100 R CB -0.548 29.735 30.300 -0.028 0.000 1.343 100 R HN 0.410 nan 8.270 nan 0.000 0.575 101 W N 0.888 122.187 121.300 -0.003 0.000 2.321 101 W HA -0.222 4.437 4.660 -0.000 0.000 0.306 101 W C 0.830 177.254 176.519 -0.159 0.000 1.217 101 W CA 0.760 58.082 57.345 -0.039 0.000 1.257 101 W CB -0.705 28.735 29.460 -0.034 0.000 1.145 101 W HN 0.182 nan 8.180 nan 0.000 0.509 102 Q N 0.923 120.074 119.800 -1.081 0.000 2.234 102 Q HA -0.185 4.154 4.340 -0.000 0.000 0.206 102 Q C 2.028 177.800 176.000 -0.379 0.000 0.980 102 Q CA 2.162 57.410 55.803 -0.925 0.000 0.869 102 Q CB -0.232 27.831 28.738 -1.125 0.000 0.912 102 Q HN 0.573 nan 8.270 nan 0.000 0.436 103 E N -0.194 119.837 120.200 -0.281 0.000 2.230 103 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 103 E C 1.926 178.492 176.600 -0.057 0.000 0.987 103 E CA 1.186 57.504 56.400 -0.137 0.000 0.841 103 E CB 0.313 29.947 29.700 -0.109 0.000 0.783 103 E HN 0.281 nan 8.360 nan 0.000 0.481 104 V N -0.317 119.579 119.914 -0.031 0.000 3.644 104 V HA 0.187 4.307 4.120 -0.000 0.000 0.267 104 V C 1.040 177.136 176.094 0.002 0.000 1.277 104 V CA -0.403 61.922 62.300 0.042 0.000 1.096 104 V CB -0.725 31.183 31.823 0.142 0.000 0.828 104 V HN 0.125 nan 8.190 nan 0.000 0.446 105 I N 0.987 121.466 120.570 -0.152 0.000 2.752 105 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 105 I C -1.709 174.415 176.117 0.012 0.000 1.188 105 I CA -1.545 59.568 61.300 -0.312 0.000 1.427 105 I CB -0.133 37.661 38.000 -0.343 0.000 1.365 105 I HN 0.061 nan 8.210 nan 0.000 0.585 106 P HA 0.072 nan 4.420 nan 0.000 0.275 106 P C -1.378 176.066 177.300 0.239 0.000 1.228 106 P CA 0.100 63.289 63.100 0.150 0.000 0.786 106 P CB 0.727 32.510 31.700 0.137 0.000 0.927 107 Y N 2.120 122.394 120.300 -0.044 0.000 2.592 107 Y HA 0.210 4.760 4.550 -0.000 0.000 0.354 107 Y C 0.143 175.947 175.900 -0.159 0.000 1.063 107 Y CA -0.860 57.090 58.100 -0.251 0.000 1.205 107 Y CB -0.068 38.217 38.460 -0.292 0.000 1.106 107 Y HN 0.376 nan 8.280 nan 0.000 0.649 108 T N 1.492 115.939 114.554 -0.177 0.000 2.766 108 T HA 0.230 4.580 4.350 -0.000 0.000 0.295 108 T C -1.861 172.642 174.700 -0.328 0.000 1.024 108 T CA -1.355 60.626 62.100 -0.198 0.000 1.018 108 T CB 1.374 70.184 68.868 -0.095 0.000 1.002 108 T HN 0.274 nan 8.240 nan 0.000 0.532 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 1.591 178.781 177.300 -0.183 0.000 1.150 109 P CA 1.482 64.452 63.100 -0.216 0.000 0.837 109 P CB -0.293 31.328 31.700 -0.132 0.000 0.786 110 A N -1.572 121.167 122.820 -0.135 0.000 2.015 110 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 110 A C 2.124 179.662 177.584 -0.077 0.000 1.163 110 A CA 1.381 53.359 52.037 -0.097 0.000 0.646 110 A CB -1.239 17.713 19.000 -0.080 0.000 0.806 110 A HN 0.118 nan 8.150 nan 0.000 0.448 111 M N -1.009 118.515 119.600 -0.126 0.000 2.160 111 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 111 M C 2.393 178.626 176.300 -0.112 0.000 1.073 111 M CA 1.401 56.652 55.300 -0.081 0.000 1.142 111 M CB -0.372 32.172 32.600 -0.093 0.000 1.358 111 M HN 0.466 nan 8.290 nan 0.000 0.422 112 Q N 0.000 119.562 119.800 -0.397 0.000 2.124 112 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 112 Q C 2.041 177.981 176.000 -0.100 0.000 0.977 112 Q CA 1.297 56.880 55.803 -0.366 0.000 0.850 112 Q CB -0.254 28.138 28.738 -0.577 0.000 0.901 112 Q HN 0.509 nan 8.270 nan 0.000 0.429 113 R N -0.411 120.034 120.500 -0.091 0.000 2.081 113 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 113 R C 2.144 178.454 176.300 0.017 0.000 1.131 113 R CA 1.342 57.416 56.100 -0.043 0.000 0.960 113 R CB -0.356 29.905 30.300 -0.063 0.000 0.856 113 R HN 0.236 nan 8.270 nan 0.000 0.436 114 Y N 1.191 121.420 120.300 -0.119 0.000 2.114 114 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 114 Y C 2.206 178.001 175.900 -0.175 0.000 1.143 114 Y CA 0.846 58.861 58.100 -0.142 0.000 1.135 114 Y CB -0.552 37.817 38.460 -0.151 0.000 0.980 114 Y HN -0.235 nan 8.280 nan 0.000 0.499 115 V N 0.578 120.525 119.914 0.056 0.000 2.332 115 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 115 V C 2.460 178.512 176.094 -0.069 0.000 1.055 115 V CA 2.354 64.609 62.300 -0.074 0.000 1.038 115 V CB -0.653 31.219 31.823 0.081 0.000 0.651 115 V HN 0.315 nan 8.190 nan 0.000 0.450 116 K N 0.038 120.462 120.400 0.040 0.000 2.057 116 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 116 K C 2.344 178.955 176.600 0.018 0.000 1.049 116 K CA 1.712 58.040 56.287 0.070 0.000 0.931 116 K CB -0.130 32.397 32.500 0.045 0.000 0.714 116 K HN 0.210 nan 8.250 nan 0.000 0.440 117 R N 1.099 121.586 120.500 -0.022 0.000 2.081 117 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 117 R C 2.087 178.303 176.300 -0.140 0.000 1.131 117 R CA 1.369 57.441 56.100 -0.047 0.000 0.960 117 R CB -0.661 29.614 30.300 -0.040 0.000 0.856 117 R HN 0.278 nan 8.270 nan 0.000 0.436 118 L N -0.397 120.671 121.223 -0.259 0.000 2.042 118 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 118 L C 2.349 179.069 176.870 -0.250 0.000 1.076 118 L CA 1.469 56.076 54.840 -0.388 0.000 0.749 118 L CB -0.611 41.162 42.059 -0.477 0.000 0.893 118 L HN 0.359 nan 8.230 nan 0.000 0.432 119 H N -0.249 118.772 119.070 -0.081 0.000 2.428 119 H HA -0.074 4.482 4.556 -0.000 0.000 0.296 119 H C 2.153 177.459 175.328 -0.036 0.000 1.062 119 H CA 1.019 57.035 56.048 -0.054 0.000 1.350 119 H CB 0.042 29.782 29.762 -0.037 0.000 1.403 119 H HN 0.455 nan 8.280 nan 0.000 0.533 120 E N 0.276 120.525 120.200 0.081 0.000 2.051 120 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 120 E C 2.404 179.028 176.600 0.040 0.000 0.991 120 E CA 1.141 57.572 56.400 0.051 0.000 0.799 120 E CB 0.079 29.801 29.700 0.037 0.000 0.748 120 E HN 0.112 nan 8.360 nan 0.000 0.449 121 V N 0.915 120.846 119.914 0.029 0.000 2.237 121 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 121 V C 2.418 178.532 176.094 0.035 0.000 1.046 121 V CA 2.110 64.439 62.300 0.048 0.000 1.007 121 V CB -1.068 30.806 31.823 0.084 0.000 0.638 121 V HN 0.432 nan 8.190 nan 0.000 0.445 122 G N -0.904 107.901 108.800 0.008 0.000 2.450 122 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 122 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 122 G C 1.756 176.661 174.900 0.009 0.000 1.130 122 G CA 0.958 46.054 45.100 -0.007 0.000 0.760 122 G HN 0.431 nan 8.290 nan 0.000 0.557 123 R N -0.211 120.306 120.500 0.028 0.000 2.080 123 R HA -0.006 4.334 4.340 -0.000 0.000 0.222 123 R C 2.588 178.898 176.300 0.016 0.000 1.107 123 R CA 1.828 57.940 56.100 0.020 0.000 0.980 123 R CB -0.018 30.297 30.300 0.025 0.000 0.879 123 R HN 0.475 nan 8.270 nan 0.000 0.439 124 T N -3.726 110.842 114.554 0.023 0.000 2.955 124 T HA 0.193 4.543 4.350 -0.000 0.000 0.251 124 T C 0.385 175.102 174.700 0.028 0.000 1.002 124 T CA -0.303 61.809 62.100 0.022 0.000 0.970 124 T CB 0.525 69.405 68.868 0.020 0.000 1.091 124 T HN 0.159 nan 8.240 nan 0.000 0.495 125 E N 2.323 122.545 120.200 0.037 0.000 4.052 125 E HA 0.222 4.572 4.350 -0.000 0.000 0.219 125 E C -2.077 174.558 176.600 0.060 0.000 1.166 125 E CA -1.883 54.545 56.400 0.047 0.000 1.338 125 E CB 1.471 31.203 29.700 0.053 0.000 1.212 125 E HN 0.326 nan 8.360 nan 0.000 0.432 126 P HA -0.266 nan 4.420 nan 0.000 0.218 126 P C 1.228 178.590 177.300 0.103 0.000 1.146 126 P CA 1.302 64.436 63.100 0.056 0.000 0.813 126 P CB 0.280 32.000 31.700 0.034 0.000 0.778 127 E N 0.663 120.920 120.200 0.094 0.000 2.338 127 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 127 E C 1.769 178.444 176.600 0.126 0.000 1.007 127 E CA 0.831 57.295 56.400 0.106 0.000 0.849 127 E CB -0.991 28.751 29.700 0.070 0.000 0.774 127 E HN 0.352 nan 8.360 nan 0.000 0.506 128 L N 0.144 121.444 121.223 0.128 0.000 2.554 128 L HA 0.080 4.420 4.340 -0.000 0.000 0.225 128 L C 2.237 179.233 176.870 0.211 0.000 1.104 128 L CA -0.225 54.700 54.840 0.141 0.000 0.866 128 L CB -0.144 41.989 42.059 0.123 0.000 1.047 128 L HN 0.060 nan 8.230 nan 0.000 0.468 129 L N 0.037 121.397 121.223 0.227 0.000 2.079 129 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 129 L C 2.431 179.552 176.870 0.418 0.000 1.081 129 L CA 1.535 56.532 54.840 0.261 0.000 0.752 129 L CB -0.459 41.641 42.059 0.068 0.000 0.896 129 L HN 0.086 nan 8.230 nan 0.000 0.433 130 V N -0.370 119.831 119.914 0.479 0.000 2.392 130 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 130 V C 2.562 178.905 176.094 0.415 0.000 1.059 130 V CA 1.895 64.496 62.300 0.502 0.000 1.051 130 V CB -0.596 31.389 31.823 0.270 0.000 0.658 130 V HN 0.578 nan 8.190 nan 0.000 0.455 131 A N -1.368 121.614 122.820 0.270 0.000 1.933 131 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 131 A C 2.111 179.809 177.584 0.189 0.000 1.175 131 A CA 1.809 53.966 52.037 0.200 0.000 0.628 131 A CB -0.842 18.180 19.000 0.036 0.000 0.814 131 A HN 0.759 nan 8.150 nan 0.000 0.444 132 H N -0.598 118.620 119.070 0.245 0.000 2.333 132 H HA 0.032 4.588 4.556 -0.000 0.000 0.302 132 H C 2.606 178.038 175.328 0.173 0.000 1.075 132 H CA 1.406 57.551 56.048 0.163 0.000 1.348 132 H CB -0.436 29.390 29.762 0.106 0.000 1.393 132 H HN 0.511 nan 8.280 nan 0.000 0.509 133 A N 0.925 124.019 122.820 0.455 0.000 1.902 133 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 133 A C 2.308 180.225 177.584 0.555 0.000 1.181 133 A CA 1.588 53.966 52.037 0.569 0.000 0.623 133 A CB -1.022 18.560 19.000 0.970 0.000 0.818 133 A HN 0.495 nan 8.150 nan 0.000 0.443 134 Y N 1.320 121.886 120.300 0.444 0.000 2.049 134 Y HA -0.230 4.320 4.550 -0.000 0.000 0.277 134 Y C 2.596 178.610 175.900 0.191 0.000 1.143 134 Y CA 2.511 60.832 58.100 0.368 0.000 1.115 134 Y CB -1.074 37.584 38.460 0.330 0.000 0.975 134 Y HN 0.281 nan 8.280 nan 0.000 0.487 135 T N 1.738 116.210 114.554 -0.137 0.000 2.607 135 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 135 T C 2.024 176.541 174.700 -0.306 0.000 1.049 135 T CA 1.795 63.660 62.100 -0.391 0.000 1.162 135 T CB -0.278 68.382 68.868 -0.346 0.000 0.863 135 T HN 0.232 nan 8.240 nan 0.000 0.424 136 R N -0.159 120.233 120.500 -0.180 0.000 2.070 136 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 136 R C 2.391 178.638 176.300 -0.088 0.000 1.138 136 R CA 1.606 57.575 56.100 -0.219 0.000 0.936 136 R CB -0.913 29.103 30.300 -0.473 0.000 0.839 136 R HN 0.474 nan 8.270 nan 0.000 0.429 137 Y N 0.506 120.836 120.300 0.050 0.000 2.163 137 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 137 Y C 2.291 178.126 175.900 -0.108 0.000 1.136 137 Y CA 0.903 59.031 58.100 0.048 0.000 1.147 137 Y CB -0.582 37.870 38.460 -0.014 0.000 0.987 137 Y HN -0.032 nan 8.280 nan 0.000 0.509 138 L N -0.662 120.531 121.223 -0.050 0.000 2.201 138 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 138 L C 2.423 179.263 176.870 -0.050 0.000 1.105 138 L CA 1.536 56.308 54.840 -0.113 0.000 0.775 138 L CB -1.092 40.840 42.059 -0.212 0.000 0.913 138 L HN 0.193 nan 8.230 nan 0.000 0.440 139 A N -0.519 122.273 122.820 -0.046 0.000 1.832 139 A HA -0.193 4.127 4.320 -0.000 0.000 0.214 139 A C 2.004 179.648 177.584 0.099 0.000 1.200 139 A CA 1.824 53.879 52.037 0.030 0.000 0.610 139 A CB -0.705 18.285 19.000 -0.017 0.000 0.842 139 A HN 0.388 nan 8.150 nan 0.000 0.444 140 D N -0.425 120.065 120.400 0.151 0.000 2.178 140 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 140 D C 1.745 178.152 176.300 0.178 0.000 0.980 140 D CA 1.041 55.177 54.000 0.226 0.000 0.842 140 D CB -0.333 40.675 40.800 0.347 0.000 0.948 140 D HN 0.306 nan 8.370 nan 0.000 0.472 141 L N 0.470 121.722 121.223 0.047 0.000 2.156 141 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 141 L C 2.132 178.970 176.870 -0.053 0.000 1.095 141 L CA 1.260 55.989 54.840 -0.184 0.000 0.770 141 L CB -0.223 41.587 42.059 -0.414 0.000 0.914 141 L HN -0.171 nan 8.230 nan 0.000 0.439 142 S N -0.826 114.882 115.700 0.014 0.000 2.336 142 S HA 0.023 4.493 4.470 -0.000 0.000 0.216 142 S C 1.696 176.344 174.600 0.080 0.000 1.032 142 S CA 0.977 59.204 58.200 0.045 0.000 0.973 142 S CB -0.577 62.663 63.200 0.066 0.000 0.888 142 S HN 0.571 nan 8.310 nan 0.000 0.455 143 G N 0.509 109.376 108.800 0.111 0.000 2.777 143 G HA2 0.220 4.180 3.960 -0.000 0.000 0.211 143 G HA3 0.220 4.180 3.960 -0.000 0.000 0.211 143 G C 1.288 176.285 174.900 0.161 0.000 1.149 143 G CA 0.512 45.682 45.100 0.117 0.000 0.785 143 G HN 0.533 nan 8.290 nan 0.000 0.536 144 G N 0.638 109.574 108.800 0.227 0.000 2.532 144 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.222 144 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.222 144 G C 1.607 176.663 174.900 0.261 0.000 1.102 144 G CA 1.278 46.607 45.100 0.380 0.000 0.742 144 G HN 0.425 nan 8.290 nan 0.000 0.577 145 Q N 0.107 119.997 119.800 0.149 0.000 1.809 145 Q HA -0.060 4.280 4.340 -0.000 0.000 0.269 145 Q C 3.039 179.070 176.000 0.051 0.000 0.984 145 Q CA 1.954 57.811 55.803 0.089 0.000 0.885 145 Q CB -1.174 27.603 28.738 0.064 0.000 0.933 145 Q HN 0.414 nan 8.270 nan 0.000 0.422 146 V N -1.133 118.809 119.914 0.046 0.000 2.453 146 V HA -0.215 3.905 4.120 -0.000 0.000 0.252 146 V C 1.931 178.046 176.094 0.036 0.000 1.068 146 V CA 1.386 63.705 62.300 0.033 0.000 1.070 146 V CB -0.896 30.951 31.823 0.041 0.000 0.664 146 V HN 0.205 nan 8.190 nan 0.000 0.461 147 L N 0.471 121.721 121.223 0.046 0.000 2.042 147 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 147 L C 2.631 179.421 176.870 -0.134 0.000 1.076 147 L CA 2.343 57.220 54.840 0.061 0.000 0.749 147 L CB -1.190 40.899 42.059 0.049 0.000 0.893 147 L HN 0.473 nan 8.230 nan 0.000 0.432 148 K N -0.216 119.994 120.400 -0.316 0.000 2.031 148 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 148 K C 2.340 178.829 176.600 -0.185 0.000 1.049 148 K CA 1.067 57.100 56.287 -0.424 0.000 0.939 148 K CB -0.079 32.306 32.500 -0.192 0.000 0.717 148 K HN 0.073 nan 8.250 nan 0.000 0.438 149 K N 1.629 121.975 120.400 -0.090 0.000 2.009 149 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 149 K C 2.013 178.569 176.600 -0.073 0.000 1.049 149 K CA 1.815 58.065 56.287 -0.061 0.000 0.929 149 K CB -0.454 32.030 32.500 -0.027 0.000 0.714 149 K HN 0.293 nan 8.250 nan 0.000 0.440 150 I N 1.450 121.993 120.570 -0.045 0.000 2.208 150 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 150 I C 2.668 178.686 176.117 -0.165 0.000 1.097 150 I CA 1.166 62.430 61.300 -0.060 0.000 1.363 150 I CB -0.501 37.522 38.000 0.038 0.000 1.051 150 I HN 0.237 nan 8.210 nan 0.000 0.413 151 A N 0.650 123.352 122.820 -0.198 0.000 1.849 151 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 151 A C 2.262 179.654 177.584 -0.320 0.000 1.202 151 A CA 2.003 53.801 52.037 -0.397 0.000 0.629 151 A CB -0.891 17.822 19.000 -0.479 0.000 0.834 151 A HN 0.471 nan 8.150 nan 0.000 0.447 152 Q N -0.453 119.221 119.800 -0.209 0.000 1.998 152 Q HA -0.243 4.097 4.340 -0.000 0.000 0.209 152 Q C 2.220 178.148 176.000 -0.120 0.000 1.002 152 Q CA 1.809 57.530 55.803 -0.137 0.000 0.858 152 Q CB -0.324 28.358 28.738 -0.094 0.000 0.932 152 Q HN 0.510 nan 8.270 nan 0.000 0.416 153 K N 0.593 120.926 120.400 -0.111 0.000 1.977 153 K HA -0.195 4.125 4.320 -0.000 0.000 0.218 153 K C 2.165 178.699 176.600 -0.111 0.000 1.051 153 K CA 1.561 57.792 56.287 -0.093 0.000 0.953 153 K CB -0.910 31.540 32.500 -0.082 0.000 0.727 153 K HN 0.257 nan 8.250 nan 0.000 0.445 154 A N 1.424 124.152 122.820 -0.152 0.000 1.865 154 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 154 A C 2.321 179.805 177.584 -0.167 0.000 1.191 154 A CA 1.751 53.683 52.037 -0.175 0.000 0.623 154 A CB -0.685 18.161 19.000 -0.257 0.000 0.826 154 A HN 0.171 nan 8.150 nan 0.000 0.444 155 L N -0.767 120.331 121.223 -0.209 0.000 2.201 155 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 155 L C 1.120 177.957 176.870 -0.055 0.000 1.105 155 L CA 1.675 56.425 54.840 -0.149 0.000 0.775 155 L CB -1.008 40.923 42.059 -0.214 0.000 0.913 155 L HN 0.681 nan 8.230 nan 0.000 0.440 156 D N -0.600 119.761 120.400 -0.064 0.000 2.811 156 D HA -0.207 4.433 4.640 -0.000 0.000 0.231 156 D C 0.263 176.563 176.300 -0.001 0.000 1.157 156 D CA 0.761 54.741 54.000 -0.034 0.000 0.716 156 D CB -1.085 39.697 40.800 -0.031 0.000 1.077 156 D HN 0.376 nan 8.370 nan 0.000 0.428 157 L N -3.103 118.132 121.223 0.020 0.000 2.473 157 L HA 0.540 4.880 4.340 -0.000 0.000 0.265 157 L C -1.183 175.699 176.870 0.020 0.000 1.243 157 L CA -1.130 53.748 54.840 0.063 0.000 0.822 157 L CB -0.544 41.581 42.059 0.109 0.000 1.101 157 L HN -0.076 nan 8.230 nan 0.000 0.507 158 P HA 0.129 nan 4.420 nan 0.000 0.277 158 P C -0.560 176.724 177.300 -0.027 0.000 1.271 158 P CA -0.611 62.496 63.100 0.012 0.000 0.795 158 P CB 0.811 32.536 31.700 0.042 0.000 1.101 159 S N -0.068 115.615 115.700 -0.029 0.000 3.456 159 S HA 0.026 4.496 4.470 -0.000 0.000 0.229 159 S C 1.535 176.099 174.600 -0.060 0.000 1.416 159 S CA -0.048 58.123 58.200 -0.048 0.000 1.197 159 S CB -1.212 61.968 63.200 -0.034 0.000 1.201 159 S HN 0.529 nan 8.310 nan 0.000 0.479 160 S N 1.136 116.780 115.700 -0.093 0.000 2.428 160 S HA 0.119 4.589 4.470 -0.000 0.000 0.230 160 S C 1.809 176.301 174.600 -0.180 0.000 1.014 160 S CA 0.587 58.719 58.200 -0.113 0.000 0.957 160 S CB -0.532 62.566 63.200 -0.169 0.000 0.784 160 S HN 0.912 nan 8.310 nan 0.000 0.499 161 G N 1.428 110.103 108.800 -0.208 0.000 2.159 161 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 161 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 161 G C -0.188 174.565 174.900 -0.245 0.000 0.977 161 G CA 0.450 45.445 45.100 -0.176 0.000 0.652 161 G HN 0.979 nan 8.290 nan 0.000 0.531 162 E N -3.136 116.789 120.200 -0.459 0.000 2.437 162 E HA 0.590 4.940 4.350 -0.000 0.000 0.280 162 E C 0.671 176.696 176.600 -0.958 0.000 1.044 162 E CA -0.745 55.333 56.400 -0.536 0.000 0.826 162 E CB 1.145 30.609 29.700 -0.393 0.000 1.358 162 E HN 1.606 nan 8.360 nan 0.000 0.459 163 G N -0.019 108.454 108.800 -0.545 0.000 2.253 163 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.209 163 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.209 163 G C 0.444 175.556 174.900 0.353 0.000 0.997 163 G CA 0.176 45.100 45.100 -0.292 0.000 0.640 163 G HN 0.371 nan 8.290 nan 0.000 0.496 164 L N 0.537 121.888 121.223 0.214 0.000 3.069 164 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 164 L C 2.517 179.581 176.870 0.323 0.000 1.201 164 L CA 0.559 55.679 54.840 0.467 0.000 1.015 164 L CB 0.334 42.614 42.059 0.368 0.000 1.371 164 L HN 0.262 nan 8.230 nan 0.000 0.574 165 A N 0.920 123.815 122.820 0.125 0.000 1.927 165 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 165 A C 2.015 179.550 177.584 -0.081 0.000 1.185 165 A CA 1.895 53.931 52.037 -0.002 0.000 0.639 165 A CB -0.663 18.303 19.000 -0.056 0.000 0.820 165 A HN 0.472 nan 8.150 nan 0.000 0.451 166 F N 0.072 119.883 119.950 -0.232 0.000 2.115 166 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 166 F C 1.563 176.995 175.800 -0.613 0.000 1.092 166 F CA 1.805 59.497 58.000 -0.513 0.000 1.245 166 F CB -0.553 38.068 39.000 -0.632 0.000 0.995 166 F HN 0.212 nan 8.300 nan 0.000 0.481 167 F N 0.062 119.892 119.950 -0.201 0.000 2.771 167 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 167 F C 0.749 176.432 175.800 -0.195 0.000 1.177 167 F CA 0.633 58.505 58.000 -0.212 0.000 1.450 167 F CB -0.849 38.199 39.000 0.080 0.000 1.114 167 F HN -0.251 nan 8.300 nan 0.000 0.587 168 T N 0.340 114.774 114.554 -0.200 0.000 2.847 168 T HA 0.345 4.695 4.350 -0.000 0.000 0.291 168 T C -0.802 173.717 174.700 -0.302 0.000 0.998 168 T CA -0.360 61.668 62.100 -0.120 0.000 0.967 168 T CB 0.478 69.315 68.868 -0.051 0.000 0.954 168 T HN -0.239 nan 8.240 nan 0.000 0.441 169 F N 5.655 125.484 119.950 -0.203 0.000 2.334 169 F HA 0.296 4.822 4.527 -0.000 0.000 0.365 169 F C -1.002 174.691 175.800 -0.179 0.000 1.124 169 F CA -2.381 55.474 58.000 -0.241 0.000 1.166 169 F CB 1.145 39.967 39.000 -0.297 0.000 1.355 169 F HN 0.393 nan 8.300 nan 0.000 0.532 170 P HA -0.143 nan 4.420 nan 0.000 0.225 170 P C 0.054 177.346 177.300 -0.014 0.000 1.148 170 P CA 1.312 64.394 63.100 -0.029 0.000 0.779 170 P CB 0.223 31.893 31.700 -0.050 0.000 0.780 171 N N -0.499 118.193 118.700 -0.014 0.000 2.251 171 N HA 0.234 4.974 4.740 -0.000 0.000 0.217 171 N C 0.036 175.506 175.510 -0.068 0.000 1.124 171 N CA -0.162 52.876 53.050 -0.019 0.000 0.843 171 N CB 0.216 38.709 38.487 0.009 0.000 1.024 171 N HN 0.169 nan 8.380 nan 0.000 0.501 172 I N 0.676 121.195 120.570 -0.085 0.000 2.476 172 I HA 0.265 4.435 4.170 -0.000 0.000 0.281 172 I C 0.592 176.667 176.117 -0.070 0.000 1.040 172 I CA -0.397 60.814 61.300 -0.148 0.000 1.094 172 I CB 1.714 39.506 38.000 -0.347 0.000 1.219 172 I HN 0.010 nan 8.210 nan 0.000 0.450 173 A N 3.816 126.614 122.820 -0.037 0.000 2.014 173 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 173 A C 1.087 178.661 177.584 -0.017 0.000 1.163 173 A CA 0.914 52.941 52.037 -0.017 0.000 0.652 173 A CB 0.112 19.110 19.000 -0.005 0.000 0.808 173 A HN 0.540 nan 8.150 nan 0.000 0.449 174 S N -1.914 113.773 115.700 -0.021 0.000 2.775 174 S HA 0.540 5.010 4.470 -0.000 0.000 0.277 174 S C 0.676 175.264 174.600 -0.021 0.000 1.156 174 S CA 0.017 58.209 58.200 -0.014 0.000 1.081 174 S CB 1.077 64.278 63.200 0.001 0.000 1.054 174 S HN 0.748 nan 8.310 nan 0.000 0.482 175 A N 4.021 126.811 122.820 -0.049 0.000 1.908 175 A HA -0.046 4.273 4.320 -0.000 0.000 0.218 175 A C 2.074 179.654 177.584 -0.007 0.000 1.181 175 A CA 2.618 54.609 52.037 -0.076 0.000 0.627 175 A CB -1.493 17.449 19.000 -0.098 0.000 0.818 175 A HN 0.796 nan 8.150 nan 0.000 0.445 176 T N -0.231 114.322 114.554 -0.001 0.000 2.635 176 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 176 T C 1.990 176.698 174.700 0.013 0.000 1.040 176 T CA 1.948 64.053 62.100 0.008 0.000 1.156 176 T CB -0.247 68.625 68.868 0.006 0.000 0.863 176 T HN 0.661 nan 8.240 nan 0.000 0.430 177 K N 0.191 120.601 120.400 0.016 0.000 2.057 177 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 177 K C 2.037 178.639 176.600 0.003 0.000 1.049 177 K CA 1.191 57.483 56.287 0.009 0.000 0.931 177 K CB -0.394 32.114 32.500 0.014 0.000 0.714 177 K HN 0.302 nan 8.250 nan 0.000 0.440 178 F N 1.621 121.494 119.950 -0.128 0.000 2.113 178 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 178 F C 1.713 177.426 175.800 -0.145 0.000 1.103 178 F CA 1.621 59.506 58.000 -0.192 0.000 1.248 178 F CB 0.004 38.837 39.000 -0.279 0.000 0.999 178 F HN -0.066 nan 8.300 nan 0.000 0.475 179 K N -0.141 120.255 120.400 -0.005 0.000 2.103 179 K HA -0.276 4.044 4.320 -0.000 0.000 0.207 179 K C 2.182 178.754 176.600 -0.046 0.000 1.048 179 K CA 1.787 58.060 56.287 -0.022 0.000 0.930 179 K CB -0.369 32.150 32.500 0.032 0.000 0.716 179 K HN 0.441 nan 8.250 nan 0.000 0.444 180 Q N 0.739 120.504 119.800 -0.059 0.000 2.119 180 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 180 Q C 2.083 178.025 176.000 -0.096 0.000 0.972 180 Q CA 1.005 56.779 55.803 -0.048 0.000 0.847 180 Q CB 0.053 28.771 28.738 -0.034 0.000 0.903 180 Q HN 0.231 nan 8.270 nan 0.000 0.433 181 L N -0.340 120.764 121.223 -0.198 0.000 2.072 181 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 181 L C 2.005 178.718 176.870 -0.262 0.000 1.079 181 L CA 1.698 56.394 54.840 -0.240 0.000 0.752 181 L CB -0.856 40.996 42.059 -0.344 0.000 0.906 181 L HN 0.278 nan 8.230 nan 0.000 0.436 182 Y N 0.661 120.617 120.300 -0.572 0.000 2.224 182 Y HA -0.226 4.324 4.550 -0.000 0.000 0.289 182 Y C 2.417 178.250 175.900 -0.112 0.000 1.146 182 Y CA 2.158 60.021 58.100 -0.396 0.000 1.182 182 Y CB 0.034 38.190 38.460 -0.505 0.000 0.983 182 Y HN 0.380 nan 8.280 nan 0.000 0.524 183 E N -0.728 119.501 120.200 0.049 0.000 2.072 183 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 183 E C 2.274 178.848 176.600 -0.043 0.000 0.985 183 E CA 1.544 57.970 56.400 0.042 0.000 0.801 183 E CB -0.210 29.528 29.700 0.063 0.000 0.750 183 E HN 0.553 nan 8.360 nan 0.000 0.452 184 S N 0.657 116.321 115.700 -0.059 0.000 2.428 184 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 184 S C 1.877 176.426 174.600 -0.085 0.000 1.014 184 S CA 0.313 58.476 58.200 -0.062 0.000 0.957 184 S CB -0.000 63.170 63.200 -0.050 0.000 0.784 184 S HN 0.068 nan 8.310 nan 0.000 0.499 185 R N 1.050 121.478 120.500 -0.119 0.000 2.090 185 R HA 0.252 4.592 4.340 -0.000 0.000 0.228 185 R C 2.236 178.418 176.300 -0.196 0.000 1.110 185 R CA 1.071 57.081 56.100 -0.151 0.000 0.973 185 R CB -0.777 29.428 30.300 -0.159 0.000 0.869 185 R HN 0.517 nan 8.270 nan 0.000 0.440 186 M N 0.761 120.229 119.600 -0.220 0.000 2.175 186 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 186 M C 1.256 177.484 176.300 -0.120 0.000 1.063 186 M CA 1.293 56.481 55.300 -0.187 0.000 1.119 186 M CB -0.291 32.219 32.600 -0.150 0.000 1.377 186 M HN 0.026 nan 8.290 nan 0.000 0.415 187 N N 0.245 118.886 118.700 -0.097 0.000 2.453 187 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 187 N C 1.633 177.104 175.510 -0.065 0.000 1.041 187 N CA 1.482 54.490 53.050 -0.071 0.000 0.900 187 N CB -0.319 38.135 38.487 -0.056 0.000 0.961 187 N HN 0.377 nan 8.380 nan 0.000 0.443 188 S N -0.182 115.472 115.700 -0.078 0.000 2.575 188 S HA 0.147 4.617 4.470 -0.000 0.000 0.215 188 S C 0.650 175.210 174.600 -0.068 0.000 0.966 188 S CA -0.415 57.744 58.200 -0.067 0.000 0.911 188 S CB -0.237 62.920 63.200 -0.071 0.000 0.780 188 S HN 0.107 nan 8.310 nan 0.000 0.514 189 L N 2.735 123.913 121.223 -0.076 0.000 2.418 189 L HA 0.245 4.585 4.340 -0.000 0.000 0.274 189 L C 0.227 177.072 176.870 -0.040 0.000 1.135 189 L CA -0.035 54.767 54.840 -0.063 0.000 0.870 189 L CB 0.484 42.504 42.059 -0.066 0.000 1.154 189 L HN 0.325 nan 8.230 nan 0.000 0.462 190 E N 6.664 126.845 120.200 -0.031 0.000 2.166 190 E HA 0.308 4.658 4.350 -0.000 0.000 0.279 190 E C -0.459 176.134 176.600 -0.012 0.000 1.095 190 E CA -0.046 56.342 56.400 -0.020 0.000 0.888 190 E CB 0.650 30.340 29.700 -0.017 0.000 1.041 190 E HN 0.462 nan 8.360 nan 0.000 0.414 191 M N -0.047 119.547 119.600 -0.011 0.000 2.365 191 M HA 0.333 4.813 4.480 -0.000 0.000 0.287 191 M C -0.238 176.059 176.300 -0.005 0.000 1.154 191 M CA -1.073 54.225 55.300 -0.004 0.000 0.941 191 M CB 1.753 34.352 32.600 -0.002 0.000 1.704 191 M HN 0.216 nan 8.290 nan 0.000 0.479 192 T N -0.991 113.563 114.554 -0.001 0.000 2.802 192 T HA 0.352 4.702 4.350 -0.000 0.000 0.305 192 T C -2.083 172.616 174.700 -0.002 0.000 1.053 192 T CA -0.901 61.198 62.100 -0.001 0.000 1.058 192 T CB 0.135 69.004 68.868 0.001 0.000 0.988 192 T HN 0.597 nan 8.240 nan 0.000 0.539 193 P HA 0.004 nan 4.420 nan 0.000 0.221 193 P C 1.354 178.654 177.300 -0.001 0.000 1.145 193 P CA 1.148 64.246 63.100 -0.003 0.000 0.795 193 P CB -0.204 31.494 31.700 -0.004 0.000 0.775 194 A N -0.865 121.956 122.820 0.002 0.000 1.874 194 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 194 A C 2.240 179.829 177.584 0.008 0.000 1.189 194 A CA 1.281 53.321 52.037 0.005 0.000 0.615 194 A CB -1.411 17.592 19.000 0.006 0.000 0.830 194 A HN -0.003 nan 8.150 nan 0.000 0.443 195 V N 0.492 120.412 119.914 0.009 0.000 2.407 195 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 195 V C 2.636 178.738 176.094 0.012 0.000 1.055 195 V CA 2.139 64.448 62.300 0.014 0.000 1.049 195 V CB -0.854 30.978 31.823 0.016 0.000 0.662 195 V HN 0.642 nan 8.190 nan 0.000 0.455 196 R N -0.076 120.426 120.500 0.004 0.000 2.091 196 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 196 R C 2.377 178.676 176.300 -0.001 0.000 1.136 196 R CA 2.143 58.241 56.100 -0.003 0.000 0.959 196 R CB -0.230 30.064 30.300 -0.010 0.000 0.856 196 R HN 0.592 nan 8.270 nan 0.000 0.437 197 Q N -0.044 119.757 119.800 0.001 0.000 2.119 197 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 197 Q C 2.134 178.139 176.000 0.009 0.000 0.972 197 Q CA 1.277 57.082 55.803 0.003 0.000 0.847 197 Q CB 0.147 28.887 28.738 0.003 0.000 0.903 197 Q HN 0.349 nan 8.270 nan 0.000 0.433 198 R N -0.579 119.929 120.500 0.014 0.000 2.092 198 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 198 R C 2.276 178.591 176.300 0.025 0.000 1.119 198 R CA 1.280 57.393 56.100 0.021 0.000 0.970 198 R CB -0.312 30.003 30.300 0.026 0.000 0.864 198 R HN 0.166 nan 8.270 nan 0.000 0.440 199 V N 1.702 121.630 119.914 0.024 0.000 2.343 199 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 199 V C 2.385 178.489 176.094 0.017 0.000 1.051 199 V CA 1.439 63.755 62.300 0.027 0.000 1.036 199 V CB -0.366 31.470 31.823 0.022 0.000 0.654 199 V HN 0.234 nan 8.190 nan 0.000 0.451 200 I N -0.196 120.379 120.570 0.008 0.000 2.226 200 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 200 I C 2.636 178.769 176.117 0.026 0.000 1.100 200 I CA 1.466 62.772 61.300 0.010 0.000 1.374 200 I CB -1.164 36.836 38.000 0.000 0.000 1.057 200 I HN 0.371 nan 8.210 nan 0.000 0.413 201 E N 0.615 120.827 120.200 0.019 0.000 2.077 201 E HA -0.257 4.092 4.350 -0.000 0.000 0.193 201 E C 2.032 178.644 176.600 0.021 0.000 0.989 201 E CA 1.150 57.563 56.400 0.021 0.000 0.800 201 E CB -0.228 29.483 29.700 0.018 0.000 0.746 201 E HN 0.403 nan 8.360 nan 0.000 0.452 202 E N 0.894 121.100 120.200 0.009 0.000 2.118 202 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 202 E C 1.851 178.400 176.600 -0.085 0.000 0.992 202 E CA 1.306 57.684 56.400 -0.036 0.000 0.804 202 E CB -0.296 29.384 29.700 -0.034 0.000 0.741 202 E HN 0.214 nan 8.360 nan 0.000 0.458 203 A N 1.143 123.969 122.820 0.010 0.000 1.883 203 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 203 A C 2.017 179.746 177.584 0.240 0.000 1.186 203 A CA 1.937 54.057 52.037 0.139 0.000 0.624 203 A CB -0.478 18.665 19.000 0.238 0.000 0.822 203 A HN 0.158 nan 8.150 nan 0.000 0.444 204 K N -0.766 119.731 120.400 0.161 0.000 2.032 204 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 204 K C 2.069 178.741 176.600 0.120 0.000 1.048 204 K CA 1.822 58.199 56.287 0.149 0.000 0.927 204 K CB -0.984 31.553 32.500 0.061 0.000 0.712 204 K HN 0.488 nan 8.250 nan 0.000 0.441 205 T N 1.584 116.163 114.554 0.041 0.000 2.759 205 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 205 T C 2.030 176.696 174.700 -0.057 0.000 1.042 205 T CA 1.456 63.553 62.100 -0.004 0.000 1.140 205 T CB -0.227 68.642 68.868 0.001 0.000 0.864 205 T HN 0.373 nan 8.240 nan 0.000 0.455 206 A N 0.778 123.535 122.820 -0.104 0.000 1.877 206 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 206 A C 1.978 179.416 177.584 -0.243 0.000 1.186 206 A CA 1.253 53.167 52.037 -0.206 0.000 0.620 206 A CB -1.021 17.802 19.000 -0.294 0.000 0.822 206 A HN 0.462 nan 8.150 nan 0.000 0.443 207 F N 0.096 119.982 119.950 -0.107 0.000 2.126 207 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 207 F C 2.140 177.855 175.800 -0.142 0.000 1.096 207 F CA 1.519 59.467 58.000 -0.087 0.000 1.255 207 F CB -0.369 38.627 39.000 -0.006 0.000 0.997 207 F HN 0.096 nan 8.300 nan 0.000 0.479 208 L N -0.575 120.680 121.223 0.053 0.000 2.131 208 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 208 L C 2.241 179.017 176.870 -0.157 0.000 1.092 208 L CA 0.979 55.801 54.840 -0.030 0.000 0.759 208 L CB -0.630 41.419 42.059 -0.016 0.000 0.903 208 L HN 0.208 nan 8.230 nan 0.000 0.435 209 L N -0.705 120.338 121.223 -0.300 0.000 2.217 209 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 209 L C 2.308 178.884 176.870 -0.491 0.000 1.107 209 L CA 0.766 55.324 54.840 -0.470 0.000 0.783 209 L CB -0.487 41.046 42.059 -0.876 0.000 0.919 209 L HN 0.363 nan 8.230 nan 0.000 0.442 210 N N 0.277 118.678 118.700 -0.500 0.000 2.171 210 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 210 N C 1.965 176.995 175.510 -0.800 0.000 1.021 210 N CA 1.186 53.865 53.050 -0.617 0.000 0.854 210 N CB 0.076 38.247 38.487 -0.526 0.000 0.994 210 N HN 0.287 nan 8.380 nan 0.000 0.426 211 I N 2.073 122.434 120.570 -0.347 0.000 2.127 211 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 211 I C 2.655 178.734 176.117 -0.063 0.000 1.075 211 I CA 1.319 62.579 61.300 -0.066 0.000 1.334 211 I CB -0.391 37.641 38.000 0.052 0.000 1.040 211 I HN 0.244 nan 8.210 nan 0.000 0.405 212 Q N 0.737 120.472 119.800 -0.109 0.000 2.291 212 Q HA -0.213 4.127 4.340 -0.000 0.000 0.205 212 Q C 2.184 178.130 176.000 -0.090 0.000 0.970 212 Q CA 1.319 57.080 55.803 -0.071 0.000 0.876 212 Q CB -0.447 28.245 28.738 -0.077 0.000 0.935 212 Q HN 0.460 nan 8.270 nan 0.000 0.455 213 L N 0.158 121.270 121.223 -0.185 0.000 2.072 213 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 213 L C 1.818 178.636 176.870 -0.086 0.000 1.079 213 L CA 1.488 56.232 54.840 -0.160 0.000 0.752 213 L CB -0.489 41.448 42.059 -0.204 0.000 0.906 213 L HN 0.084 nan 8.230 nan 0.000 0.436 214 F N 0.815 120.738 119.950 -0.046 0.000 2.126 214 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 214 F C 2.487 178.254 175.800 -0.056 0.000 1.096 214 F CA 1.574 59.546 58.000 -0.048 0.000 1.255 214 F CB -1.157 37.916 39.000 0.123 0.000 0.997 214 F HN 0.258 nan 8.300 nan 0.000 0.479 215 E N -0.208 120.100 120.200 0.180 0.000 2.077 215 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 215 E C 2.148 178.769 176.600 0.035 0.000 0.989 215 E CA 1.229 57.690 56.400 0.101 0.000 0.800 215 E CB -0.366 29.380 29.700 0.076 0.000 0.746 215 E HN 0.513 nan 8.360 nan 0.000 0.452 216 E N 1.181 121.381 120.200 0.000 0.000 2.072 216 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 216 E C 2.194 178.767 176.600 -0.045 0.000 0.985 216 E CA 0.668 57.058 56.400 -0.018 0.000 0.801 216 E CB 0.023 29.701 29.700 -0.037 0.000 0.750 216 E HN 0.222 nan 8.360 nan 0.000 0.452 217 L N 0.599 121.750 121.223 -0.119 0.000 2.046 217 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 217 L C 2.867 179.647 176.870 -0.150 0.000 1.077 217 L CA 1.208 55.912 54.840 -0.225 0.000 0.747 217 L CB -0.492 41.222 42.059 -0.575 0.000 0.896 217 L HN 0.219 nan 8.230 nan 0.000 0.432 218 Q N 0.669 120.422 119.800 -0.078 0.000 2.061 218 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 218 Q C 2.025 178.022 176.000 -0.006 0.000 0.984 218 Q CA 2.164 58.003 55.803 0.059 0.000 0.846 218 Q CB -0.265 28.548 28.738 0.125 0.000 0.902 218 Q HN 0.475 nan 8.270 nan 0.000 0.421 219 E N -0.374 119.808 120.200 -0.030 0.000 2.070 219 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 219 E C 1.944 178.483 176.600 -0.102 0.000 1.004 219 E CA 1.598 57.940 56.400 -0.096 0.000 0.805 219 E CB -0.349 29.357 29.700 0.010 0.000 0.744 219 E HN 0.496 nan 8.360 nan 0.000 0.451 220 L N 0.490 121.726 121.223 0.023 0.000 2.131 220 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 220 L C 2.628 179.532 176.870 0.056 0.000 1.092 220 L CA 0.717 55.607 54.840 0.085 0.000 0.759 220 L CB -0.250 41.841 42.059 0.053 0.000 0.903 220 L HN 0.246 nan 8.230 nan 0.000 0.435 221 L N -1.243 119.995 121.223 0.026 0.000 2.313 221 L HA -0.084 4.256 4.340 -0.000 0.000 0.214 221 L C 2.338 179.218 176.870 0.016 0.000 1.119 221 L CA 0.765 55.634 54.840 0.048 0.000 0.809 221 L CB -0.526 41.591 42.059 0.097 0.000 0.933 221 L HN 0.218 nan 8.230 nan 0.000 0.449 222 T N -2.656 111.862 114.554 -0.061 0.000 2.937 222 T HA 0.016 4.366 4.350 -0.000 0.000 0.260 222 T C 0.977 175.625 174.700 -0.087 0.000 1.051 222 T CA 0.267 62.304 62.100 -0.106 0.000 1.141 222 T CB -0.092 68.656 68.868 -0.199 0.000 0.879 222 T HN 0.199 nan 8.240 nan 0.000 0.459 223 H N 0.000 119.087 119.070 0.029 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 56.062 56.048 0.023 0.000 1.023 223 H CB 0.000 29.773 29.762 0.018 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496