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 1ozl_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG ALSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL 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 0.000 177.288 177.300 -0.021 0.000 1.155 10 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 10 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 11 Q N -0.298 119.490 119.800 -0.020 0.000 1.984 11 Q HA -0.002 4.479 4.340 0.234 0.000 0.196 11 Q C -0.324 175.660 176.000 -0.026 0.000 0.975 11 Q CA 1.034 56.825 55.803 -0.021 0.000 0.827 11 Q CB -0.025 28.703 28.738 -0.017 0.000 0.894 11 Q HN 0.415 nan 8.270 nan 0.000 0.438 12 D N 1.386 121.769 120.400 -0.028 0.000 2.390 12 D HA -0.032 4.749 4.640 0.234 0.000 0.249 12 D C 1.014 177.285 176.300 -0.048 0.000 1.144 12 D CA 0.001 53.980 54.000 -0.035 0.000 0.880 12 D CB 1.503 42.285 40.800 -0.031 0.000 1.182 12 D HN 0.207 nan 8.370 nan 0.000 0.451 13 L N 3.706 124.894 121.223 -0.059 0.000 2.042 13 L HA -0.264 4.216 4.340 0.234 0.000 0.210 13 L C 2.232 179.031 176.870 -0.119 0.000 1.076 13 L CA 2.053 56.844 54.840 -0.082 0.000 0.749 13 L CB -0.807 41.202 42.059 -0.083 0.000 0.893 13 L HN 0.493 nan 8.230 nan 0.000 0.432 14 S N -1.210 114.431 115.700 -0.099 0.000 2.370 14 S HA -0.240 4.370 4.470 0.234 0.000 0.226 14 S C 1.806 176.362 174.600 -0.073 0.000 1.033 14 S CA 1.441 59.582 58.200 -0.099 0.000 1.011 14 S CB -0.807 62.380 63.200 -0.021 0.000 0.852 14 S HN 0.676 nan 8.310 nan 0.000 0.457 15 E N 1.715 121.888 120.200 -0.044 0.000 2.107 15 E HA 0.069 4.560 4.350 0.234 0.000 0.191 15 E C 2.467 179.045 176.600 -0.036 0.000 0.982 15 E CA 0.796 57.182 56.400 -0.024 0.000 0.809 15 E CB -0.404 29.286 29.700 -0.017 0.000 0.756 15 E HN 0.699 nan 8.360 nan 0.000 0.459 16 A N 1.386 124.173 122.820 -0.055 0.000 1.877 16 A HA -0.168 4.292 4.320 0.234 0.000 0.216 16 A C 2.199 179.743 177.584 -0.066 0.000 1.186 16 A CA 1.071 53.076 52.037 -0.054 0.000 0.620 16 A CB -0.668 18.298 19.000 -0.057 0.000 0.822 16 A HN 0.122 nan 8.150 nan 0.000 0.443 17 L N -0.657 120.487 121.223 -0.130 0.000 2.017 17 L HA -0.222 4.259 4.340 0.234 0.000 0.208 17 L C 2.671 179.533 176.870 -0.013 0.000 1.073 17 L CA 2.039 56.775 54.840 -0.174 0.000 0.745 17 L CB -0.432 41.266 42.059 -0.602 0.000 0.894 17 L HN 0.477 nan 8.230 nan 0.000 0.432 18 K N 0.299 120.714 120.400 0.026 0.000 2.032 18 K HA -0.275 4.186 4.320 0.234 0.000 0.209 18 K C 2.099 178.725 176.600 0.044 0.000 1.048 18 K CA 1.950 58.308 56.287 0.119 0.000 0.927 18 K CB -0.063 32.496 32.500 0.098 0.000 0.712 18 K HN 0.271 nan 8.250 nan 0.000 0.441 19 E N -0.359 119.846 120.200 0.009 0.000 2.072 19 E HA -0.165 4.325 4.350 0.234 0.000 0.191 19 E C 1.721 178.311 176.600 -0.018 0.000 0.985 19 E CA 0.994 57.389 56.400 -0.008 0.000 0.801 19 E CB -0.112 29.581 29.700 -0.012 0.000 0.750 19 E HN 0.441 nan 8.360 nan 0.000 0.452 20 A N 0.293 123.102 122.820 -0.018 0.000 2.015 20 A HA -0.112 4.349 4.320 0.234 0.000 0.219 20 A C 2.193 179.748 177.584 -0.048 0.000 1.163 20 A CA 1.784 53.806 52.037 -0.025 0.000 0.646 20 A CB -0.509 18.480 19.000 -0.019 0.000 0.806 20 A HN 0.439 nan 8.150 nan 0.000 0.448 21 T N -3.429 111.093 114.554 -0.054 0.000 3.069 21 T HA 0.187 4.677 4.350 0.234 0.000 0.252 21 T C 1.441 175.995 174.700 -0.244 0.000 1.053 21 T CA 0.588 62.570 62.100 -0.198 0.000 0.964 21 T CB 0.115 68.877 68.868 -0.176 0.000 1.005 21 T HN 0.457 nan 8.240 nan 0.000 0.532 22 K N 1.647 121.981 120.400 -0.109 0.000 2.063 22 K HA -0.215 4.246 4.320 0.234 0.000 0.208 22 K C 2.236 178.798 176.600 -0.063 0.000 1.048 22 K CA 1.788 58.030 56.287 -0.075 0.000 0.928 22 K CB -0.135 32.339 32.500 -0.044 0.000 0.713 22 K HN 0.554 nan 8.250 nan 0.000 0.442 23 E N 0.112 120.266 120.200 -0.076 0.000 2.031 23 E HA -0.167 4.323 4.350 0.234 0.000 0.193 23 E C 1.885 178.440 176.600 -0.075 0.000 0.994 23 E CA 1.707 58.075 56.400 -0.054 0.000 0.800 23 E CB 0.049 29.722 29.700 -0.045 0.000 0.752 23 E HN 0.305 nan 8.360 nan 0.000 0.447 24 V N -0.815 118.994 119.914 -0.175 0.000 2.626 24 V HA -0.197 4.064 4.120 0.234 0.000 0.252 24 V C 2.477 178.444 176.094 -0.211 0.000 1.067 24 V CA 2.069 64.250 62.300 -0.198 0.000 1.081 24 V CB -0.848 30.811 31.823 -0.274 0.000 0.686 24 V HN 0.384 nan 8.190 nan 0.000 0.468 25 H N 1.429 120.230 119.070 -0.447 0.000 2.353 25 H HA -0.121 4.574 4.556 0.231 0.000 0.300 25 H C 2.254 177.612 175.328 0.051 0.000 1.090 25 H CA 2.339 58.308 56.048 -0.131 0.000 1.327 25 H CB -0.274 29.433 29.762 -0.093 0.000 1.383 25 H HN 0.492 nan 8.280 nan 0.000 0.508 26 T N 0.775 115.425 114.554 0.161 0.000 2.788 26 T HA -0.162 4.329 4.350 0.234 0.000 0.268 26 T C 2.008 176.758 174.700 0.083 0.000 1.044 26 T CA 1.402 63.582 62.100 0.133 0.000 1.139 26 T CB -0.168 68.750 68.868 0.083 0.000 0.867 26 T HN 0.432 nan 8.240 nan 0.000 0.454 27 Q N 0.405 120.243 119.800 0.062 0.000 2.124 27 Q HA -0.112 4.369 4.340 0.234 0.000 0.202 27 Q C 2.482 178.551 176.000 0.115 0.000 0.977 27 Q CA 1.459 57.306 55.803 0.073 0.000 0.850 27 Q CB -0.248 28.525 28.738 0.060 0.000 0.901 27 Q HN 0.567 nan 8.270 nan 0.000 0.429 28 A N 0.756 123.661 122.820 0.142 0.000 1.898 28 A HA -0.207 4.254 4.320 0.234 0.000 0.216 28 A C 1.731 179.381 177.584 0.111 0.000 1.181 28 A CA 1.569 53.740 52.037 0.223 0.000 0.620 28 A CB -0.464 18.698 19.000 0.269 0.000 0.819 28 A HN 0.492 nan 8.150 nan 0.000 0.442 29 E N -0.011 120.215 120.200 0.042 0.000 2.153 29 E HA -0.146 4.345 4.350 0.234 0.000 0.194 29 E C 1.117 177.735 176.600 0.029 0.000 0.988 29 E CA 1.008 57.423 56.400 0.026 0.000 0.811 29 E CB -0.143 29.604 29.700 0.078 0.000 0.746 29 E HN 0.515 nan 8.360 nan 0.000 0.466 30 N N 0.512 119.244 118.700 0.053 0.000 2.463 30 N HA 0.039 4.919 4.740 0.234 0.000 0.181 30 N C -0.031 175.511 175.510 0.054 0.000 1.078 30 N CA 0.269 53.348 53.050 0.049 0.000 0.902 30 N CB 0.119 38.638 38.487 0.053 0.000 0.970 30 N HN 0.029 nan 8.380 nan 0.000 0.451 31 A N 1.091 123.956 122.820 0.075 0.000 2.546 31 A HA -0.043 4.418 4.320 0.234 0.000 0.243 31 A C 1.494 179.116 177.584 0.064 0.000 1.063 31 A CA -0.148 51.954 52.037 0.108 0.000 0.757 31 A CB 0.159 19.286 19.000 0.213 0.000 0.991 31 A HN 0.370 nan 8.150 nan 0.000 0.503 32 E N 2.050 122.305 120.200 0.092 0.000 2.086 32 E HA -0.275 4.215 4.350 0.234 0.000 0.200 32 E C 1.350 178.001 176.600 0.085 0.000 1.012 32 E CA 2.078 58.527 56.400 0.080 0.000 0.812 32 E CB -0.236 29.522 29.700 0.096 0.000 0.743 32 E HN 0.823 nan 8.360 nan 0.000 0.453 33 F N 0.546 120.476 119.950 -0.033 0.000 2.126 33 F HA -0.195 4.472 4.527 0.233 0.000 0.299 33 F C 2.172 177.894 175.800 -0.130 0.000 1.096 33 F CA 1.449 59.411 58.000 -0.064 0.000 1.255 33 F CB -0.082 38.879 39.000 -0.066 0.000 0.997 33 F HN 0.114 nan 8.300 nan 0.000 0.479 34 M N -0.305 119.131 119.600 -0.272 0.000 2.349 34 M HA -0.058 4.563 4.480 0.234 0.000 0.266 34 M C 2.160 178.375 176.300 -0.141 0.000 1.076 34 M CA 1.129 56.217 55.300 -0.353 0.000 1.126 34 M CB -0.934 31.413 32.600 -0.421 0.000 1.392 34 M HN 0.158 nan 8.290 nan 0.000 0.440 35 R N 0.205 120.656 120.500 -0.082 0.000 2.073 35 R HA -0.101 4.379 4.340 0.234 0.000 0.234 35 R C 1.870 178.145 176.300 -0.041 0.000 1.134 35 R CA 1.177 57.257 56.100 -0.033 0.000 0.952 35 R CB -0.419 29.875 30.300 -0.010 0.000 0.850 35 R HN 0.439 nan 8.270 nan 0.000 0.433 36 N N 0.610 119.264 118.700 -0.076 0.000 2.120 36 N HA -0.183 4.698 4.740 0.234 0.000 0.188 36 N C 1.608 177.047 175.510 -0.117 0.000 1.024 36 N CA 1.096 54.088 53.050 -0.097 0.000 0.852 36 N CB -0.394 38.025 38.487 -0.115 0.000 1.003 36 N HN 0.099 nan 8.380 nan 0.000 0.424 37 F N 2.261 122.017 119.950 -0.323 0.000 2.095 37 F HA -0.172 4.498 4.527 0.238 0.000 0.298 37 F C 2.366 178.065 175.800 -0.169 0.000 1.104 37 F CA 1.547 59.372 58.000 -0.292 0.000 1.232 37 F CB -0.259 38.509 39.000 -0.387 0.000 0.987 37 F HN 0.064 nan 8.300 nan 0.000 0.475 38 Q N -0.219 119.685 119.800 0.173 0.000 2.224 38 Q HA -0.166 4.314 4.340 0.234 0.000 0.203 38 Q C 1.755 177.758 176.000 0.005 0.000 0.970 38 Q CA 1.289 57.160 55.803 0.113 0.000 0.865 38 Q CB -0.221 28.565 28.738 0.080 0.000 0.922 38 Q HN 0.407 nan 8.270 nan 0.000 0.445 39 K N -0.359 120.022 120.400 -0.032 0.000 2.525 39 K HA 0.033 4.494 4.320 0.234 0.000 0.192 39 K C 0.758 177.303 176.600 -0.091 0.000 1.029 39 K CA 0.454 56.710 56.287 -0.051 0.000 1.029 39 K CB 0.258 32.731 32.500 -0.045 0.000 0.814 39 K HN 0.361 nan 8.250 nan 0.000 0.503 40 G N 1.761 110.473 108.800 -0.147 0.000 2.148 40 G HA2 -0.316 3.785 3.960 0.234 0.000 0.254 40 G HA3 -0.316 3.785 3.960 0.234 0.000 0.254 40 G C 0.206 174.980 174.900 -0.211 0.000 0.981 40 G CA 0.111 45.086 45.100 -0.209 0.000 0.670 40 G HN 0.455 nan 8.290 nan 0.000 0.528 41 Q N -0.309 119.377 119.800 -0.190 0.000 2.297 41 Q HA 0.453 4.933 4.340 0.234 0.000 0.265 41 Q C 0.563 176.452 176.000 -0.184 0.000 0.904 41 Q CA -0.138 55.574 55.803 -0.152 0.000 0.969 41 Q CB 1.198 29.876 28.738 -0.100 0.000 1.115 41 Q HN 0.396 nan 8.270 nan 0.000 0.433 42 V N 1.366 121.108 119.914 -0.286 0.000 2.546 42 V HA 0.280 4.541 4.120 0.234 0.000 0.284 42 V C 0.274 176.278 176.094 -0.150 0.000 1.050 42 V CA -0.101 62.036 62.300 -0.273 0.000 0.981 42 V CB 1.453 32.955 31.823 -0.534 0.000 0.990 42 V HN 0.451 nan 8.190 nan 0.000 0.474 43 T N 3.252 117.783 114.554 -0.039 0.000 2.936 43 T HA 0.380 4.871 4.350 0.234 0.000 0.282 43 T C 1.021 175.747 174.700 0.044 0.000 1.003 43 T CA -0.258 61.843 62.100 0.002 0.000 1.005 43 T CB 1.269 70.159 68.868 0.036 0.000 1.097 43 T HN 0.698 nan 8.240 nan 0.000 0.532 44 R N 0.161 120.693 120.500 0.053 0.000 2.081 44 R HA -0.118 4.362 4.340 0.234 0.000 0.235 44 R C 1.454 177.797 176.300 0.072 0.000 1.131 44 R CA 1.926 58.082 56.100 0.094 0.000 0.960 44 R CB -0.485 29.900 30.300 0.143 0.000 0.856 44 R HN 0.714 nan 8.270 nan 0.000 0.436 45 D N -0.742 119.701 120.400 0.072 0.000 2.144 45 D HA -0.101 4.680 4.640 0.234 0.000 0.199 45 D C 1.704 178.070 176.300 0.110 0.000 0.984 45 D CA 1.558 55.600 54.000 0.070 0.000 0.834 45 D CB -0.406 40.441 40.800 0.079 0.000 0.955 45 D HN 0.516 nan 8.370 nan 0.000 0.465 46 G N 0.047 108.948 108.800 0.168 0.000 2.402 46 G HA2 -0.252 3.848 3.960 0.234 0.000 0.216 46 G HA3 -0.252 3.848 3.960 0.234 0.000 0.216 46 G C 1.472 176.559 174.900 0.312 0.000 1.162 46 G CA 0.067 45.350 45.100 0.305 0.000 0.777 46 G HN 0.195 nan 8.290 nan 0.000 0.539 47 F N 1.506 121.475 119.950 0.031 0.000 2.171 47 F HA 0.068 4.736 4.527 0.236 0.000 0.300 47 F C 2.658 178.313 175.800 -0.242 0.000 1.090 47 F CA 1.498 59.445 58.000 -0.088 0.000 1.293 47 F CB -0.032 38.781 39.000 -0.312 0.000 1.013 47 F HN 0.026 nan 8.300 nan 0.000 0.486 48 K N 0.094 120.355 120.400 -0.232 0.000 2.063 48 K HA -0.189 4.272 4.320 0.234 0.000 0.208 48 K C 2.130 178.729 176.600 -0.002 0.000 1.048 48 K CA 1.789 57.926 56.287 -0.250 0.000 0.928 48 K CB -0.475 31.873 32.500 -0.252 0.000 0.713 48 K HN 0.323 nan 8.250 nan 0.000 0.442 49 L N 0.543 121.802 121.223 0.060 0.000 2.083 49 L HA -0.205 4.276 4.340 0.234 0.000 0.209 49 L C 2.299 179.175 176.870 0.010 0.000 1.083 49 L CA 0.901 55.794 54.840 0.089 0.000 0.752 49 L CB -0.366 41.733 42.059 0.066 0.000 0.899 49 L HN 0.032 nan 8.230 nan 0.000 0.433 50 V N -0.667 119.220 119.914 -0.044 0.000 2.295 50 V HA -0.304 3.957 4.120 0.234 0.000 0.246 50 V C 2.555 178.512 176.094 -0.229 0.000 1.049 50 V CA 1.513 63.766 62.300 -0.078 0.000 1.024 50 V CB -0.397 31.396 31.823 -0.050 0.000 0.648 50 V HN 0.368 nan 8.190 nan 0.000 0.447 51 M N -0.136 119.221 119.600 -0.405 0.000 2.159 51 M HA -0.100 4.520 4.480 0.234 0.000 0.263 51 M C 2.404 178.600 176.300 -0.173 0.000 1.063 51 M CA 2.107 57.176 55.300 -0.385 0.000 1.110 51 M CB -1.529 30.800 32.600 -0.451 0.000 1.374 51 M HN 0.410 nan 8.290 nan 0.000 0.411 52 A N -0.126 122.669 122.820 -0.042 0.000 1.902 52 A HA -0.124 4.337 4.320 0.234 0.000 0.217 52 A C 2.506 180.120 177.584 0.050 0.000 1.181 52 A CA 2.150 54.186 52.037 -0.002 0.000 0.623 52 A CB -0.825 18.215 19.000 0.067 0.000 0.818 52 A HN 0.484 nan 8.150 nan 0.000 0.443 53 S N 0.094 115.830 115.700 0.060 0.000 2.359 53 S HA -0.140 4.471 4.470 0.234 0.000 0.224 53 S C 1.840 176.420 174.600 -0.035 0.000 1.035 53 S CA 1.581 59.826 58.200 0.074 0.000 1.018 53 S CB -0.546 62.660 63.200 0.008 0.000 0.876 53 S HN 0.511 nan 8.310 nan 0.000 0.448 54 L N -0.063 121.082 121.223 -0.131 0.000 2.042 54 L HA -0.172 4.309 4.340 0.234 0.000 0.210 54 L C 2.393 179.222 176.870 -0.070 0.000 1.076 54 L CA 1.750 56.486 54.840 -0.173 0.000 0.749 54 L CB -0.702 41.055 42.059 -0.504 0.000 0.893 54 L HN 0.348 nan 8.230 nan 0.000 0.432 55 Y N 0.698 120.860 120.300 -0.230 0.000 2.097 55 Y HA -0.334 4.360 4.550 0.240 0.000 0.282 55 Y C 2.627 178.421 175.900 -0.176 0.000 1.152 55 Y CA 2.023 59.994 58.100 -0.216 0.000 1.136 55 Y CB -0.584 37.687 38.460 -0.315 0.000 0.975 55 Y HN 0.193 nan 8.280 nan 0.000 0.498 56 H N -0.505 118.460 119.070 -0.175 0.000 2.353 56 H HA -0.149 4.547 4.556 0.233 0.000 0.300 56 H C 2.311 177.438 175.328 -0.335 0.000 1.090 56 H CA 2.047 57.913 56.048 -0.304 0.000 1.327 56 H CB -0.239 29.473 29.762 -0.084 0.000 1.383 56 H HN 0.351 nan 8.280 nan 0.000 0.508 57 I N -0.278 120.150 120.570 -0.238 0.000 2.142 57 I HA -0.312 3.999 4.170 0.234 0.000 0.240 57 I C 1.607 177.420 176.117 -0.507 0.000 1.078 57 I CA 1.390 62.379 61.300 -0.518 0.000 1.343 57 I CB -0.272 37.259 38.000 -0.783 0.000 1.046 57 I HN 0.259 nan 8.210 nan 0.000 0.405 58 Y N -0.107 120.010 120.300 -0.305 0.000 2.293 58 Y HA -0.149 4.544 4.550 0.239 0.000 0.291 58 Y C 2.462 178.252 175.900 -0.184 0.000 1.137 58 Y CA 0.917 58.898 58.100 -0.198 0.000 1.202 58 Y CB -0.533 37.868 38.460 -0.098 0.000 0.990 58 Y HN -0.088 nan 8.280 nan 0.000 0.537 59 V N -0.415 119.387 119.914 -0.187 0.000 2.295 59 V HA -0.344 3.916 4.120 0.234 0.000 0.246 59 V C 2.460 178.476 176.094 -0.130 0.000 1.049 59 V CA 1.823 63.999 62.300 -0.206 0.000 1.024 59 V CB -1.212 30.350 31.823 -0.435 0.000 0.648 59 V HN 0.459 nan 8.190 nan 0.000 0.447 60 A N -0.283 122.410 122.820 -0.211 0.000 1.873 60 A HA -0.185 4.276 4.320 0.234 0.000 0.215 60 A C 2.154 179.560 177.584 -0.297 0.000 1.186 60 A CA 2.049 53.895 52.037 -0.318 0.000 0.616 60 A CB -0.629 18.056 19.000 -0.525 0.000 0.823 60 A HN 0.450 nan 8.150 nan 0.000 0.442 61 L N 0.301 121.362 121.223 -0.271 0.000 2.012 61 L HA -0.179 4.302 4.340 0.234 0.000 0.210 61 L C 2.118 178.976 176.870 -0.021 0.000 1.073 61 L CA 2.585 57.316 54.840 -0.181 0.000 0.748 61 L CB -0.677 41.243 42.059 -0.232 0.000 0.891 61 L HN 0.536 nan 8.230 nan 0.000 0.431 62 E N -0.895 119.346 120.200 0.068 0.000 2.274 62 E HA -0.226 4.265 4.350 0.234 0.000 0.194 62 E C 1.949 178.603 176.600 0.090 0.000 0.996 62 E CA 0.898 57.393 56.400 0.158 0.000 0.840 62 E CB -0.062 29.780 29.700 0.237 0.000 0.772 62 E HN 0.664 nan 8.360 nan 0.000 0.491 63 E N 1.067 121.294 120.200 0.045 0.000 2.072 63 E HA -0.191 4.300 4.350 0.234 0.000 0.190 63 E C 1.679 178.296 176.600 0.027 0.000 0.982 63 E CA 0.781 57.214 56.400 0.055 0.000 0.803 63 E CB 0.267 30.029 29.700 0.104 0.000 0.755 63 E HN 0.089 nan 8.360 nan 0.000 0.453 64 E N 0.594 120.788 120.200 -0.009 0.000 2.152 64 E HA -0.108 4.382 4.350 0.234 0.000 0.192 64 E C 2.188 178.698 176.600 -0.149 0.000 0.983 64 E CA 0.531 56.897 56.400 -0.057 0.000 0.818 64 E CB -0.098 29.549 29.700 -0.089 0.000 0.758 64 E HN 0.450 nan 8.360 nan 0.000 0.467 65 I N 1.255 121.736 120.570 -0.148 0.000 2.252 65 I HA -0.219 4.092 4.170 0.234 0.000 0.245 65 I C 2.220 178.250 176.117 -0.144 0.000 1.102 65 I CA 0.960 62.095 61.300 -0.275 0.000 1.385 65 I CB -0.132 37.873 38.000 0.008 0.000 1.064 65 I HN -0.008 nan 8.210 nan 0.000 0.414 66 E N 0.577 120.771 120.200 -0.010 0.000 2.110 66 E HA -0.238 4.253 4.350 0.234 0.000 0.193 66 E C 2.155 178.704 176.600 -0.085 0.000 0.988 66 E CA 0.921 57.313 56.400 -0.014 0.000 0.804 66 E CB -0.337 29.393 29.700 0.049 0.000 0.745 66 E HN 0.417 nan 8.360 nan 0.000 0.458 67 R N 0.728 121.183 120.500 -0.075 0.000 2.092 67 R HA -0.074 4.407 4.340 0.234 0.000 0.231 67 R C 0.607 176.848 176.300 -0.097 0.000 1.119 67 R CA 1.384 57.443 56.100 -0.069 0.000 0.970 67 R CB 0.022 30.296 30.300 -0.044 0.000 0.864 67 R HN 0.077 nan 8.270 nan 0.000 0.440 68 N N 0.159 118.770 118.700 -0.148 0.000 2.238 68 N HA 0.003 4.884 4.740 0.234 0.000 0.222 68 N C 0.618 176.050 175.510 -0.130 0.000 1.133 68 N CA -0.165 52.807 53.050 -0.130 0.000 0.854 68 N CB 0.752 39.156 38.487 -0.138 0.000 1.041 68 N HN 0.277 nan 8.380 nan 0.000 0.510 69 K N 0.670 120.921 120.400 -0.249 0.000 2.211 69 K HA -0.080 4.381 4.320 0.234 0.000 0.204 69 K C 0.754 177.195 176.600 -0.264 0.000 1.047 69 K CA 1.130 57.154 56.287 -0.439 0.000 0.935 69 K CB 0.111 31.951 32.500 -1.101 0.000 0.728 69 K HN 0.136 nan 8.250 nan 0.000 0.452 70 E N 1.209 121.312 120.200 -0.162 0.000 2.447 70 E HA 0.032 4.522 4.350 0.234 0.000 0.195 70 E C 0.201 176.783 176.600 -0.030 0.000 1.028 70 E CA 0.088 56.436 56.400 -0.087 0.000 0.876 70 E CB 0.433 30.089 29.700 -0.072 0.000 0.885 70 E HN 0.234 nan 8.360 nan 0.000 0.500 71 S N 1.849 117.547 115.700 -0.004 0.000 2.562 71 S HA 0.079 4.690 4.470 0.234 0.000 0.281 71 S C -1.779 172.849 174.600 0.047 0.000 1.333 71 S CA -1.306 56.911 58.200 0.028 0.000 1.052 71 S CB 1.051 64.279 63.200 0.047 0.000 0.884 71 S HN -0.198 nan 8.310 nan 0.000 0.506 72 P HA -0.054 nan 4.420 nan 0.000 0.225 72 P C 1.109 178.430 177.300 0.034 0.000 1.148 72 P CA 0.607 63.719 63.100 0.020 0.000 0.779 72 P CB -0.091 31.615 31.700 0.010 0.000 0.780 73 V N -6.301 113.655 119.914 0.070 0.000 3.461 73 V HA 0.113 4.373 4.120 0.234 0.000 0.267 73 V C 1.377 177.571 176.094 0.167 0.000 1.186 73 V CA 1.142 63.499 62.300 0.095 0.000 1.154 73 V CB -1.092 30.794 31.823 0.105 0.000 0.802 73 V HN 0.007 nan 8.190 nan 0.000 0.474 74 F N -0.009 119.948 119.950 0.012 0.000 2.767 74 F HA 0.607 5.193 4.527 0.098 0.000 0.329 74 F C 2.263 178.076 175.800 0.021 0.000 0.912 74 F CA 0.472 58.493 58.000 0.036 0.000 1.115 74 F CB 0.111 39.144 39.000 0.055 0.000 0.936 74 F HN 0.072 nan 8.300 nan 0.000 0.624 75 A N 1.673 124.551 122.820 0.097 0.000 1.929 75 A HA -0.246 4.215 4.320 0.234 0.000 0.221 75 A C -0.443 177.081 177.584 -0.099 0.000 1.211 75 A CA 2.648 54.697 52.037 0.020 0.000 0.657 75 A CB -2.221 16.776 19.000 -0.005 0.000 0.827 75 A HN 0.374 nan 8.150 nan 0.000 0.462 76 P HA -0.095 nan 4.420 nan 0.000 0.219 76 P C 1.002 178.114 177.300 -0.314 0.000 1.146 76 P CA 1.755 64.733 63.100 -0.204 0.000 0.808 76 P CB -0.131 31.471 31.700 -0.163 0.000 0.779 77 V N -6.238 113.410 119.914 -0.442 0.000 3.121 77 V HA 0.251 4.512 4.120 0.234 0.000 0.344 77 V C 0.002 175.955 176.094 -0.234 0.000 1.390 77 V CA -0.797 61.234 62.300 -0.448 0.000 1.177 77 V CB -1.497 29.909 31.823 -0.694 0.000 1.163 77 V HN -0.076 nan 8.190 nan 0.000 0.484 78 Y N 1.947 121.997 120.300 -0.417 0.000 2.504 78 Y HA 0.639 5.324 4.550 0.225 0.000 0.351 78 Y C -0.736 174.960 175.900 -0.340 0.000 0.988 78 Y CA -1.863 56.188 58.100 -0.082 0.000 1.239 78 Y CB 0.495 38.977 38.460 0.037 0.000 1.128 78 Y HN 0.290 nan 8.280 nan 0.000 0.525 79 F N 8.878 128.748 119.950 -0.134 0.000 2.622 79 F HA 0.314 4.977 4.527 0.225 0.000 0.338 79 F C -1.688 173.963 175.800 -0.249 0.000 1.334 79 F CA -1.962 55.960 58.000 -0.130 0.000 1.179 79 F CB 0.853 39.988 39.000 0.225 0.000 1.471 79 F HN 0.383 nan 8.300 nan 0.000 0.576 80 P HA -0.202 nan 4.420 nan 0.000 0.215 80 P C 1.189 178.494 177.300 0.008 0.000 1.157 80 P CA 1.742 64.707 63.100 -0.225 0.000 0.868 80 P CB 0.560 32.042 31.700 -0.363 0.000 0.788 81 E N 0.262 120.467 120.200 0.008 0.000 2.072 81 E HA -0.154 4.336 4.350 0.234 0.000 0.191 81 E C 1.996 178.684 176.600 0.148 0.000 0.985 81 E CA 1.170 57.642 56.400 0.120 0.000 0.801 81 E CB -0.493 29.242 29.700 0.059 0.000 0.750 81 E HN 0.360 nan 8.360 nan 0.000 0.452 82 E N 0.215 120.439 120.200 0.040 0.000 2.152 82 E HA -0.019 4.472 4.350 0.234 0.000 0.192 82 E C 1.984 178.474 176.600 -0.182 0.000 0.983 82 E CA 0.639 56.944 56.400 -0.158 0.000 0.818 82 E CB 0.032 29.492 29.700 -0.398 0.000 0.758 82 E HN 0.193 nan 8.360 nan 0.000 0.467 83 L N 0.221 121.381 121.223 -0.105 0.000 2.642 83 L HA 0.123 4.604 4.340 0.234 0.000 0.233 83 L C 0.657 177.528 176.870 0.000 0.000 1.077 83 L CA -0.316 54.441 54.840 -0.139 0.000 0.879 83 L CB -0.225 41.453 42.059 -0.634 0.000 1.151 83 L HN 0.268 nan 8.230 nan 0.000 0.495 84 H N 1.215 120.270 119.070 -0.025 0.000 3.140 84 H HA -0.006 4.690 4.556 0.232 0.000 0.316 84 H C 0.081 175.415 175.328 0.010 0.000 0.986 84 H CA 0.304 56.393 56.048 0.068 0.000 1.397 84 H CB 0.715 30.511 29.762 0.056 0.000 1.377 84 H HN 0.129 nan 8.280 nan 0.000 0.585 85 R N 3.119 123.636 120.500 0.029 0.000 2.419 85 R HA 0.021 4.502 4.340 0.234 0.000 0.235 85 R C 2.098 178.364 176.300 -0.056 0.000 0.899 85 R CA 0.145 56.126 56.100 -0.198 0.000 1.048 85 R CB -0.034 30.002 30.300 -0.440 0.000 1.182 85 R HN 0.695 nan 8.270 nan 0.000 0.544 86 K N 1.529 121.988 120.400 0.099 0.000 2.020 86 K HA -0.126 4.335 4.320 0.234 0.000 0.212 86 K C 1.880 178.560 176.600 0.133 0.000 1.050 86 K CA 1.893 58.258 56.287 0.130 0.000 0.929 86 K CB -0.060 32.535 32.500 0.159 0.000 0.714 86 K HN 0.067 nan 8.250 nan 0.000 0.443 87 A N 0.858 123.765 122.820 0.144 0.000 1.940 87 A HA -0.124 4.337 4.320 0.234 0.000 0.219 87 A C 2.332 179.924 177.584 0.014 0.000 1.176 87 A CA 2.000 54.102 52.037 0.108 0.000 0.631 87 A CB -0.855 18.238 19.000 0.154 0.000 0.814 87 A HN 0.545 nan 8.150 nan 0.000 0.446 88 A N -0.467 122.315 122.820 -0.064 0.000 1.902 88 A HA -0.004 4.457 4.320 0.234 0.000 0.217 88 A C 2.147 179.702 177.584 -0.048 0.000 1.181 88 A CA 1.460 53.441 52.037 -0.094 0.000 0.623 88 A CB -0.534 18.347 19.000 -0.199 0.000 0.818 88 A HN 0.467 nan 8.150 nan 0.000 0.443 89 L N -0.819 120.388 121.223 -0.026 0.000 2.141 89 L HA -0.163 4.317 4.340 0.234 0.000 0.209 89 L C 2.538 179.300 176.870 -0.180 0.000 1.094 89 L CA 1.323 56.131 54.840 -0.053 0.000 0.763 89 L CB -0.445 41.613 42.059 -0.001 0.000 0.908 89 L HN 0.460 nan 8.230 nan 0.000 0.437 90 E N -0.528 119.593 120.200 -0.131 0.000 2.051 90 E HA -0.238 4.252 4.350 0.234 0.000 0.192 90 E C 2.285 178.642 176.600 -0.406 0.000 0.991 90 E CA 0.979 57.169 56.400 -0.350 0.000 0.799 90 E CB -0.011 29.723 29.700 0.057 0.000 0.748 90 E HN 0.430 nan 8.360 nan 0.000 0.449 91 Q N 0.800 120.500 119.800 -0.166 0.000 2.061 91 Q HA -0.188 4.292 4.340 0.234 0.000 0.204 91 Q C 1.812 177.741 176.000 -0.120 0.000 0.984 91 Q CA 1.290 57.024 55.803 -0.114 0.000 0.846 91 Q CB -0.308 28.395 28.738 -0.057 0.000 0.902 91 Q HN 0.316 nan 8.270 nan 0.000 0.421 92 D N 0.526 120.885 120.400 -0.069 0.000 2.117 92 D HA -0.092 4.688 4.640 0.234 0.000 0.197 92 D C 2.135 178.528 176.300 0.155 0.000 0.987 92 D CA 0.688 54.754 54.000 0.110 0.000 0.829 92 D CB -0.213 40.731 40.800 0.239 0.000 0.961 92 D HN 0.181 nan 8.370 nan 0.000 0.460 93 L N 0.568 121.674 121.223 -0.196 0.000 2.141 93 L HA -0.097 4.384 4.340 0.234 0.000 0.209 93 L C 2.422 179.072 176.870 -0.368 0.000 1.094 93 L CA 0.796 55.463 54.840 -0.289 0.000 0.763 93 L CB -0.321 41.206 42.059 -0.888 0.000 0.908 93 L HN -0.021 nan 8.230 nan 0.000 0.437 94 A N -0.291 122.156 122.820 -0.622 0.000 1.972 94 A HA -0.255 4.206 4.320 0.234 0.000 0.219 94 A C 2.097 179.681 177.584 0.000 0.000 1.169 94 A CA 1.402 53.286 52.037 -0.254 0.000 0.635 94 A CB -0.602 18.330 19.000 -0.114 0.000 0.810 94 A HN 0.440 nan 8.150 nan 0.000 0.446 95 F N -1.231 118.622 119.950 -0.162 0.000 2.149 95 F HA -0.016 4.651 4.527 0.234 0.000 0.294 95 F C 1.888 177.544 175.800 -0.240 0.000 1.095 95 F CA 1.215 59.071 58.000 -0.239 0.000 1.276 95 F CB -0.472 38.286 39.000 -0.402 0.000 1.023 95 F HN 0.333 nan 8.300 nan 0.000 0.480 96 W N -1.283 119.968 121.300 -0.081 0.000 2.388 96 W HA -0.130 4.671 4.660 0.235 0.000 0.294 96 W C 1.504 177.827 176.519 -0.326 0.000 1.212 96 W CA 1.130 58.334 57.345 -0.236 0.000 1.271 96 W CB -0.490 28.966 29.460 -0.008 0.000 1.126 96 W HN 0.029 nan 8.180 nan 0.000 0.535 97 Y N -0.450 119.931 120.300 0.135 0.000 2.481 97 Y HA 0.415 5.106 4.550 0.235 0.000 0.247 97 Y C 1.249 177.217 175.900 0.113 0.000 1.151 97 Y CA 0.281 58.463 58.100 0.138 0.000 1.238 97 Y CB 0.337 38.924 38.460 0.212 0.000 1.179 97 Y HN -0.079 nan 8.280 nan 0.000 0.524 98 G N 1.184 110.089 108.800 0.175 0.000 2.710 98 G HA2 -0.203 3.897 3.960 0.234 0.000 0.668 98 G HA3 -0.203 3.897 3.960 0.234 0.000 0.668 98 G C -1.942 173.112 174.900 0.256 0.000 1.320 98 G CA -0.492 44.692 45.100 0.140 0.000 0.860 98 G HN 0.010 nan 8.290 nan 0.000 0.538 99 P HA -0.086 nan 4.420 nan 0.000 0.221 99 P C 1.075 178.476 177.300 0.169 0.000 1.145 99 P CA 1.178 64.404 63.100 0.209 0.000 0.795 99 P CB 0.050 31.816 31.700 0.110 0.000 0.775 100 R N -0.067 120.502 120.500 0.116 0.000 2.586 100 R HA 0.096 4.577 4.340 0.234 0.000 0.306 100 R C 1.934 178.221 176.300 -0.023 0.000 1.079 100 R CA -0.321 55.774 56.100 -0.009 0.000 1.083 100 R CB -0.558 29.742 30.300 0.001 0.000 1.306 100 R HN 0.387 nan 8.270 nan 0.000 0.567 101 W N 0.862 122.161 121.300 -0.002 0.000 2.325 101 W HA -0.226 4.574 4.660 0.233 0.000 0.299 101 W C 0.773 177.198 176.519 -0.156 0.000 1.215 101 W CA 0.705 58.023 57.345 -0.045 0.000 1.244 101 W CB -0.697 28.747 29.460 -0.027 0.000 1.140 101 W HN 0.126 nan 8.180 nan 0.000 0.523 102 Q N 1.086 120.286 119.800 -1.000 0.000 2.181 102 Q HA -0.174 4.306 4.340 0.234 0.000 0.205 102 Q C 1.880 177.651 176.000 -0.381 0.000 0.980 102 Q CA 2.025 57.288 55.803 -0.900 0.000 0.862 102 Q CB -0.368 27.744 28.738 -1.043 0.000 0.905 102 Q HN 0.615 nan 8.270 nan 0.000 0.429 103 E N -0.221 119.820 120.200 -0.266 0.000 2.442 103 E HA -0.060 4.430 4.350 0.234 0.000 0.195 103 E C 1.745 178.304 176.600 -0.067 0.000 1.030 103 E CA 0.754 57.073 56.400 -0.134 0.000 0.869 103 E CB 0.472 30.112 29.700 -0.100 0.000 0.857 103 E HN 0.250 nan 8.360 nan 0.000 0.505 104 V N -1.248 118.631 119.914 -0.058 0.000 3.548 104 V HA 0.222 4.483 4.120 0.234 0.000 0.279 104 V C 0.824 176.869 176.094 -0.081 0.000 1.446 104 V CA -0.533 61.764 62.300 -0.004 0.000 1.023 104 V CB -0.483 31.397 31.823 0.096 0.000 0.820 104 V HN 0.113 nan 8.190 nan 0.000 0.438 105 I N 1.409 121.838 120.570 -0.234 0.000 2.710 105 I HA 0.427 4.738 4.170 0.234 0.000 0.286 105 I C -1.731 174.345 176.117 -0.068 0.000 1.181 105 I CA -1.506 59.535 61.300 -0.433 0.000 1.430 105 I CB -0.057 37.688 38.000 -0.424 0.000 1.367 105 I HN 0.065 nan 8.210 nan 0.000 0.577 106 P HA 0.096 nan 4.420 nan 0.000 0.277 106 P C -1.432 176.035 177.300 0.278 0.000 1.240 106 P CA 0.049 63.228 63.100 0.131 0.000 0.798 106 P CB 0.761 32.533 31.700 0.121 0.000 0.979 107 Y N 1.880 122.174 120.300 -0.010 0.000 2.609 107 Y HA 0.240 4.929 4.550 0.232 0.000 0.350 107 Y C -0.046 175.772 175.900 -0.137 0.000 1.050 107 Y CA -0.901 57.073 58.100 -0.210 0.000 1.290 107 Y CB 0.137 38.400 38.460 -0.329 0.000 1.094 107 Y HN 0.379 nan 8.280 nan 0.000 0.583 108 T N 2.172 116.634 114.554 -0.153 0.000 2.849 108 T HA 0.322 4.813 4.350 0.234 0.000 0.284 108 T C -1.950 172.562 174.700 -0.312 0.000 1.004 108 T CA -1.757 60.231 62.100 -0.187 0.000 1.021 108 T CB 1.691 70.510 68.868 -0.081 0.000 1.013 108 T HN 0.273 nan 8.240 nan 0.000 0.527 109 P HA -0.039 nan 4.420 nan 0.000 0.216 109 P C 1.578 178.774 177.300 -0.172 0.000 1.150 109 P CA 1.542 64.518 63.100 -0.207 0.000 0.837 109 P CB -0.267 31.357 31.700 -0.127 0.000 0.786 110 A N -1.482 121.264 122.820 -0.124 0.000 1.968 110 A HA -0.138 4.323 4.320 0.234 0.000 0.217 110 A C 2.128 179.674 177.584 -0.063 0.000 1.169 110 A CA 1.459 53.444 52.037 -0.086 0.000 0.638 110 A CB -1.273 17.685 19.000 -0.070 0.000 0.812 110 A HN 0.113 nan 8.150 nan 0.000 0.446 111 M N -0.995 118.549 119.600 -0.093 0.000 2.132 111 M HA -0.193 4.428 4.480 0.234 0.000 0.263 111 M C 2.377 178.641 176.300 -0.059 0.000 1.065 111 M CA 1.548 56.831 55.300 -0.028 0.000 1.122 111 M CB -0.380 32.230 32.600 0.017 0.000 1.365 111 M HN 0.468 nan 8.290 nan 0.000 0.411 112 Q N -0.302 119.309 119.800 -0.315 0.000 2.124 112 Q HA -0.189 4.291 4.340 0.234 0.000 0.202 112 Q C 2.095 178.049 176.000 -0.078 0.000 0.977 112 Q CA 1.366 56.986 55.803 -0.305 0.000 0.850 112 Q CB -0.268 28.172 28.738 -0.496 0.000 0.901 112 Q HN 0.430 nan 8.270 nan 0.000 0.429 113 R N -0.381 120.078 120.500 -0.069 0.000 2.081 113 R HA -0.212 4.269 4.340 0.234 0.000 0.235 113 R C 2.072 178.393 176.300 0.034 0.000 1.131 113 R CA 1.330 57.413 56.100 -0.028 0.000 0.960 113 R CB -0.219 30.051 30.300 -0.051 0.000 0.856 113 R HN 0.257 nan 8.270 nan 0.000 0.436 114 Y N 0.644 120.885 120.300 -0.098 0.000 2.133 114 Y HA -0.167 4.517 4.550 0.224 0.000 0.287 114 Y C 2.147 177.965 175.900 -0.136 0.000 1.134 114 Y CA 1.201 59.232 58.100 -0.114 0.000 1.133 114 Y CB -0.578 37.804 38.460 -0.129 0.000 0.987 114 Y HN -0.152 nan 8.280 nan 0.000 0.502 115 V N 0.724 120.696 119.914 0.097 0.000 2.332 115 V HA -0.337 3.924 4.120 0.234 0.000 0.248 115 V C 2.473 178.571 176.094 0.007 0.000 1.055 115 V CA 2.341 64.631 62.300 -0.017 0.000 1.038 115 V CB -0.679 31.216 31.823 0.121 0.000 0.651 115 V HN 0.324 nan 8.190 nan 0.000 0.450 116 K N 0.127 120.572 120.400 0.075 0.000 2.057 116 K HA -0.268 4.193 4.320 0.234 0.000 0.207 116 K C 2.353 178.977 176.600 0.040 0.000 1.049 116 K CA 1.809 58.148 56.287 0.085 0.000 0.931 116 K CB -0.122 32.405 32.500 0.045 0.000 0.714 116 K HN 0.236 nan 8.250 nan 0.000 0.440 117 R N 1.168 121.671 120.500 0.004 0.000 2.075 117 R HA -0.020 4.460 4.340 0.234 0.000 0.232 117 R C 2.153 178.386 176.300 -0.112 0.000 1.126 117 R CA 1.333 57.417 56.100 -0.027 0.000 0.963 117 R CB -0.701 29.585 30.300 -0.024 0.000 0.858 117 R HN 0.277 nan 8.270 nan 0.000 0.435 118 L N -0.321 120.776 121.223 -0.210 0.000 2.042 118 L HA -0.241 4.240 4.340 0.234 0.000 0.210 118 L C 2.434 179.153 176.870 -0.251 0.000 1.076 118 L CA 1.566 56.185 54.840 -0.367 0.000 0.749 118 L CB -0.628 41.162 42.059 -0.448 0.000 0.893 118 L HN 0.375 nan 8.230 nan 0.000 0.432 119 H N -0.427 118.595 119.070 -0.081 0.000 2.389 119 H HA -0.113 4.586 4.556 0.237 0.000 0.299 119 H C 2.184 177.488 175.328 -0.040 0.000 1.081 119 H CA 1.160 57.175 56.048 -0.055 0.000 1.345 119 H CB 0.062 29.802 29.762 -0.037 0.000 1.393 119 H HN 0.439 nan 8.280 nan 0.000 0.520 120 E N 0.142 120.390 120.200 0.080 0.000 2.077 120 E HA -0.108 4.382 4.350 0.234 0.000 0.193 120 E C 2.376 178.996 176.600 0.034 0.000 0.989 120 E CA 1.013 57.442 56.400 0.047 0.000 0.800 120 E CB 0.194 29.915 29.700 0.034 0.000 0.746 120 E HN 0.100 nan 8.360 nan 0.000 0.452 121 V N 0.366 120.290 119.914 0.017 0.000 2.307 121 V HA -0.180 4.081 4.120 0.234 0.000 0.245 121 V C 2.314 178.424 176.094 0.028 0.000 1.045 121 V CA 1.986 64.309 62.300 0.037 0.000 1.024 121 V CB -0.848 31.009 31.823 0.057 0.000 0.651 121 V HN 0.427 nan 8.190 nan 0.000 0.449 122 G N -0.481 108.319 108.800 -0.000 0.000 2.448 122 G HA2 -0.202 3.899 3.960 0.234 0.000 0.219 122 G HA3 -0.202 3.899 3.960 0.234 0.000 0.219 122 G C 1.729 176.633 174.900 0.008 0.000 1.127 122 G CA 0.511 45.605 45.100 -0.011 0.000 0.766 122 G HN 0.472 nan 8.290 nan 0.000 0.552 123 R N -0.668 119.847 120.500 0.026 0.000 2.206 123 R HA 0.096 4.577 4.340 0.234 0.000 0.198 123 R C 2.231 178.541 176.300 0.016 0.000 0.986 123 R CA 1.406 57.518 56.100 0.019 0.000 1.029 123 R CB 0.212 30.525 30.300 0.022 0.000 0.966 123 R HN 0.471 nan 8.270 nan 0.000 0.487 124 T N -3.246 111.321 114.554 0.023 0.000 2.969 124 T HA 0.200 4.691 4.350 0.234 0.000 0.258 124 T C 0.579 175.297 174.700 0.030 0.000 0.962 124 T CA -0.299 61.815 62.100 0.022 0.000 0.903 124 T CB 0.562 69.443 68.868 0.021 0.000 1.177 124 T HN 0.021 nan 8.240 nan 0.000 0.511 125 E N 1.607 121.831 120.200 0.039 0.000 4.170 125 E HA 0.231 4.722 4.350 0.234 0.000 0.215 125 E C -2.395 174.245 176.600 0.066 0.000 1.119 125 E CA -1.696 54.735 56.400 0.052 0.000 1.396 125 E CB 1.540 31.276 29.700 0.060 0.000 1.182 125 E HN 0.237 nan 8.360 nan 0.000 0.438 126 P HA -0.279 nan 4.420 nan 0.000 0.217 126 P C 1.436 178.807 177.300 0.117 0.000 1.148 126 P CA 1.222 64.361 63.100 0.065 0.000 0.828 126 P CB 0.149 31.875 31.700 0.043 0.000 0.783 127 E N 0.230 120.492 120.200 0.103 0.000 2.331 127 E HA -0.159 4.332 4.350 0.234 0.000 0.199 127 E C 1.448 178.129 176.600 0.136 0.000 1.008 127 E CA 1.107 57.575 56.400 0.113 0.000 0.843 127 E CB -1.046 28.699 29.700 0.074 0.000 0.761 127 E HN 0.339 nan 8.360 nan 0.000 0.507 128 L N 0.182 121.491 121.223 0.143 0.000 2.607 128 L HA 0.105 4.586 4.340 0.234 0.000 0.228 128 L C 2.165 179.183 176.870 0.247 0.000 1.123 128 L CA -0.251 54.687 54.840 0.163 0.000 0.890 128 L CB -0.129 42.016 42.059 0.143 0.000 1.103 128 L HN 0.056 nan 8.230 nan 0.000 0.468 129 L N 0.072 121.458 121.223 0.271 0.000 2.131 129 L HA -0.161 4.320 4.340 0.234 0.000 0.210 129 L C 2.393 179.565 176.870 0.503 0.000 1.092 129 L CA 1.439 56.476 54.840 0.328 0.000 0.759 129 L CB -0.377 41.767 42.059 0.142 0.000 0.903 129 L HN 0.068 nan 8.230 nan 0.000 0.435 130 V N -0.446 119.771 119.914 0.506 0.000 2.469 130 V HA -0.284 3.977 4.120 0.234 0.000 0.251 130 V C 2.530 178.846 176.094 0.370 0.000 1.064 130 V CA 1.754 64.316 62.300 0.435 0.000 1.066 130 V CB -0.495 31.446 31.823 0.197 0.000 0.667 130 V HN 0.564 nan 8.190 nan 0.000 0.461 131 A N -1.350 121.624 122.820 0.258 0.000 1.930 131 A HA -0.215 4.246 4.320 0.234 0.000 0.217 131 A C 2.099 179.774 177.584 0.152 0.000 1.175 131 A CA 1.764 53.905 52.037 0.173 0.000 0.627 131 A CB -0.794 18.216 19.000 0.018 0.000 0.815 131 A HN 0.749 nan 8.150 nan 0.000 0.443 132 H N -0.736 118.479 119.070 0.243 0.000 2.403 132 H HA 0.085 4.767 4.556 0.209 0.000 0.298 132 H C 2.557 177.974 175.328 0.148 0.000 1.059 132 H CA 1.245 57.386 56.048 0.155 0.000 1.363 132 H CB -0.291 29.531 29.762 0.100 0.000 1.410 132 H HN 0.525 nan 8.280 nan 0.000 0.528 133 A N 0.946 124.029 122.820 0.437 0.000 1.930 133 A HA -0.215 4.245 4.320 0.234 0.000 0.217 133 A C 2.279 180.153 177.584 0.482 0.000 1.175 133 A CA 1.441 53.799 52.037 0.535 0.000 0.627 133 A CB -0.946 18.610 19.000 0.927 0.000 0.815 133 A HN 0.480 nan 8.150 nan 0.000 0.443 134 Y N 2.050 122.573 120.300 0.371 0.000 2.114 134 Y HA -0.255 4.430 4.550 0.224 0.000 0.284 134 Y C 2.812 178.816 175.900 0.174 0.000 1.143 134 Y CA 2.759 61.045 58.100 0.310 0.000 1.135 134 Y CB -1.019 37.602 38.460 0.268 0.000 0.980 134 Y HN 0.412 nan 8.280 nan 0.000 0.499 135 T N -0.894 113.583 114.554 -0.129 0.000 2.746 135 T HA -0.151 4.340 4.350 0.234 0.000 0.267 135 T C 1.906 176.446 174.700 -0.266 0.000 1.039 135 T CA 1.379 63.279 62.100 -0.332 0.000 1.142 135 T CB -0.283 68.449 68.868 -0.226 0.000 0.866 135 T HN 0.203 nan 8.240 nan 0.000 0.444 136 R N 0.673 121.059 120.500 -0.190 0.000 2.051 136 R HA 0.136 4.616 4.340 0.234 0.000 0.225 136 R C 2.382 178.646 176.300 -0.060 0.000 1.155 136 R CA 1.330 57.306 56.100 -0.208 0.000 0.945 136 R CB -1.369 28.615 30.300 -0.527 0.000 0.840 136 R HN 0.504 nan 8.270 nan 0.000 0.432 137 Y N 0.790 121.161 120.300 0.118 0.000 2.163 137 Y HA -0.093 4.589 4.550 0.220 0.000 0.288 137 Y C 2.310 178.106 175.900 -0.172 0.000 1.136 137 Y CA 0.589 58.698 58.100 0.015 0.000 1.147 137 Y CB -0.808 37.621 38.460 -0.052 0.000 0.987 137 Y HN -0.090 nan 8.280 nan 0.000 0.509 138 L N -0.305 120.870 121.223 -0.080 0.000 2.141 138 L HA -0.057 4.423 4.340 0.234 0.000 0.209 138 L C 2.486 179.298 176.870 -0.096 0.000 1.094 138 L CA 1.808 56.566 54.840 -0.137 0.000 0.763 138 L CB -1.186 40.793 42.059 -0.133 0.000 0.908 138 L HN 0.273 nan 8.230 nan 0.000 0.437 139 G N -1.451 107.289 108.800 -0.100 0.000 2.404 139 G HA2 -0.224 3.877 3.960 0.234 0.000 0.215 139 G HA3 -0.224 3.877 3.960 0.234 0.000 0.215 139 G C 1.661 176.613 174.900 0.086 0.000 1.174 139 G CA 0.679 45.783 45.100 0.006 0.000 0.780 139 G HN 0.496 nan 8.290 nan 0.000 0.537 140 A N 0.088 122.979 122.820 0.117 0.000 1.933 140 A HA 0.107 4.568 4.320 0.234 0.000 0.218 140 A C 2.297 179.954 177.584 0.121 0.000 1.175 140 A CA 1.423 53.572 52.037 0.186 0.000 0.628 140 A CB -0.329 18.836 19.000 0.274 0.000 0.814 140 A HN 0.355 nan 8.150 nan 0.000 0.444 141 L N -0.616 120.568 121.223 -0.064 0.000 2.313 141 L HA 0.029 4.510 4.340 0.234 0.000 0.214 141 L C 2.406 179.247 176.870 -0.048 0.000 1.119 141 L CA 1.862 56.583 54.840 -0.199 0.000 0.809 141 L CB -0.259 41.576 42.059 -0.373 0.000 0.933 141 L HN 0.304 nan 8.230 nan 0.000 0.449 142 S N -1.244 114.460 115.700 0.008 0.000 2.355 142 S HA 0.117 4.728 4.470 0.234 0.000 0.216 142 S C 1.579 176.228 174.600 0.082 0.000 1.037 142 S CA 0.737 58.961 58.200 0.040 0.000 0.955 142 S CB -0.292 62.934 63.200 0.043 0.000 0.877 142 S HN 0.478 nan 8.310 nan 0.000 0.488 143 G N 0.372 109.248 108.800 0.126 0.000 3.233 143 G HA2 0.371 4.471 3.960 0.234 0.000 0.234 143 G HA3 0.371 4.471 3.960 0.234 0.000 0.234 143 G C 1.106 176.122 174.900 0.192 0.000 1.137 143 G CA 0.398 45.592 45.100 0.156 0.000 0.763 143 G HN 0.497 nan 8.290 nan 0.000 0.549 144 G N 1.154 110.084 108.800 0.216 0.000 2.418 144 G HA2 -0.199 3.902 3.960 0.234 0.000 0.217 144 G HA3 -0.199 3.902 3.960 0.234 0.000 0.217 144 G C 1.678 176.756 174.900 0.297 0.000 1.158 144 G CA 1.101 46.402 45.100 0.334 0.000 0.771 144 G HN 0.457 nan 8.290 nan 0.000 0.545 145 Q N 0.221 120.131 119.800 0.183 0.000 2.079 145 Q HA 0.010 4.491 4.340 0.234 0.000 0.200 145 Q C 2.763 178.812 176.000 0.081 0.000 0.974 145 Q CA 1.150 57.023 55.803 0.116 0.000 0.840 145 Q CB -0.818 27.970 28.738 0.082 0.000 0.898 145 Q HN 0.345 nan 8.270 nan 0.000 0.430 146 V N 0.709 120.681 119.914 0.096 0.000 2.295 146 V HA -0.249 4.012 4.120 0.234 0.000 0.246 146 V C 2.113 178.267 176.094 0.102 0.000 1.049 146 V CA 1.697 64.049 62.300 0.086 0.000 1.024 146 V CB -0.635 31.248 31.823 0.099 0.000 0.648 146 V HN 0.322 nan 8.190 nan 0.000 0.447 147 L N -0.116 121.193 121.223 0.144 0.000 2.093 147 L HA -0.186 4.295 4.340 0.234 0.000 0.208 147 L C 2.564 179.474 176.870 0.066 0.000 1.085 147 L CA 1.856 56.815 54.840 0.199 0.000 0.755 147 L CB -0.647 41.539 42.059 0.212 0.000 0.904 147 L HN 0.348 nan 8.230 nan 0.000 0.435 148 K N 0.919 121.220 120.400 -0.166 0.000 2.025 148 K HA -0.179 4.282 4.320 0.234 0.000 0.207 148 K C 2.109 178.569 176.600 -0.233 0.000 1.049 148 K CA 1.284 57.271 56.287 -0.500 0.000 0.933 148 K CB 0.069 32.321 32.500 -0.413 0.000 0.714 148 K HN 0.175 nan 8.250 nan 0.000 0.438 149 K N 0.563 120.902 120.400 -0.103 0.000 2.063 149 K HA -0.118 4.343 4.320 0.234 0.000 0.208 149 K C 2.126 178.670 176.600 -0.093 0.000 1.048 149 K CA 1.728 57.968 56.287 -0.077 0.000 0.928 149 K CB -0.176 32.304 32.500 -0.032 0.000 0.713 149 K HN 0.235 nan 8.250 nan 0.000 0.442 150 I N 0.854 121.387 120.570 -0.061 0.000 2.252 150 I HA -0.254 4.057 4.170 0.234 0.000 0.245 150 I C 2.542 178.505 176.117 -0.256 0.000 1.102 150 I CA 0.902 62.138 61.300 -0.107 0.000 1.385 150 I CB -0.457 37.542 38.000 -0.001 0.000 1.064 150 I HN 0.145 nan 8.210 nan 0.000 0.414 151 A N 1.550 124.216 122.820 -0.256 0.000 1.835 151 A HA -0.283 4.178 4.320 0.234 0.000 0.215 151 A C 2.333 179.683 177.584 -0.391 0.000 1.199 151 A CA 2.050 53.830 52.037 -0.428 0.000 0.615 151 A CB -1.019 17.753 19.000 -0.380 0.000 0.838 151 A HN 0.614 nan 8.150 nan 0.000 0.444 152 Q N -1.206 118.425 119.800 -0.280 0.000 2.181 152 Q HA -0.154 4.326 4.340 0.234 0.000 0.205 152 Q C 1.181 177.089 176.000 -0.154 0.000 0.980 152 Q CA 1.468 57.157 55.803 -0.190 0.000 0.862 152 Q CB -0.282 28.375 28.738 -0.136 0.000 0.905 152 Q HN 0.367 nan 8.270 nan 0.000 0.429 153 K N 0.005 120.311 120.400 -0.157 0.000 2.487 153 K HA 0.168 4.629 4.320 0.234 0.000 0.192 153 K C 1.197 177.712 176.600 -0.142 0.000 1.027 153 K CA 0.821 57.032 56.287 -0.126 0.000 1.054 153 K CB 0.633 33.069 32.500 -0.107 0.000 0.824 153 K HN 0.394 nan 8.250 nan 0.000 0.510 154 A N -0.255 122.449 122.820 -0.194 0.000 2.138 154 A HA 0.106 4.566 4.320 0.234 0.000 0.203 154 A C 1.622 179.104 177.584 -0.170 0.000 1.286 154 A CA 0.001 51.918 52.037 -0.200 0.000 0.929 154 A CB 0.174 18.997 19.000 -0.295 0.000 0.975 154 A HN 0.076 nan 8.150 nan 0.000 0.480 155 L N 0.040 121.153 121.223 -0.183 0.000 2.341 155 L HA 0.088 4.569 4.340 0.234 0.000 0.214 155 L C 0.557 177.412 176.870 -0.025 0.000 1.115 155 L CA 1.351 56.132 54.840 -0.097 0.000 0.820 155 L CB -0.784 41.217 42.059 -0.096 0.000 0.944 155 L HN 0.573 nan 8.230 nan 0.000 0.452 156 D N -0.084 120.285 120.400 -0.050 0.000 2.735 156 D HA -0.237 4.544 4.640 0.234 0.000 0.235 156 D C -0.069 176.230 176.300 -0.003 0.000 1.175 156 D CA 0.284 54.265 54.000 -0.031 0.000 0.683 156 D CB -0.858 39.925 40.800 -0.027 0.000 1.008 156 D HN 0.161 nan 8.370 nan 0.000 0.416 157 L N 0.218 121.441 121.223 -0.000 0.000 2.467 157 L HA 0.393 4.874 4.340 0.234 0.000 0.270 157 L C -0.402 176.463 176.870 -0.007 0.000 1.205 157 L CA -1.398 53.453 54.840 0.018 0.000 0.828 157 L CB -0.174 41.875 42.059 -0.017 0.000 1.101 157 L HN 0.245 nan 8.230 nan 0.000 0.479 158 P HA 0.085 nan 4.420 nan 0.000 0.312 158 P C -0.492 176.784 177.300 -0.040 0.000 1.307 158 P CA -0.423 62.675 63.100 -0.004 0.000 0.738 158 P CB 0.487 32.201 31.700 0.024 0.000 1.422 159 S N -0.793 114.883 115.700 -0.040 0.000 2.438 159 S HA 0.122 4.733 4.470 0.234 0.000 0.227 159 S C 1.017 175.576 174.600 -0.068 0.000 1.265 159 S CA -0.332 57.832 58.200 -0.060 0.000 1.265 159 S CB -0.756 62.417 63.200 -0.044 0.000 0.987 159 S HN 0.477 nan 8.310 nan 0.000 0.502 160 S N 0.524 116.169 115.700 -0.091 0.000 2.575 160 S HA 0.306 4.917 4.470 0.234 0.000 0.215 160 S C 1.489 175.999 174.600 -0.150 0.000 0.966 160 S CA 0.173 58.321 58.200 -0.087 0.000 0.911 160 S CB -0.186 63.006 63.200 -0.013 0.000 0.780 160 S HN 0.854 nan 8.310 nan 0.000 0.514 161 G N 0.798 109.486 108.800 -0.185 0.000 2.225 161 G HA2 -0.234 3.867 3.960 0.234 0.000 0.267 161 G HA3 -0.234 3.867 3.960 0.234 0.000 0.267 161 G C -0.274 174.478 174.900 -0.247 0.000 1.024 161 G CA 0.518 45.510 45.100 -0.180 0.000 0.784 161 G HN 0.649 nan 8.290 nan 0.000 0.507 162 E N -2.663 117.265 120.200 -0.453 0.000 2.449 162 E HA 0.604 5.095 4.350 0.234 0.000 0.278 162 E C 0.836 176.845 176.600 -0.985 0.000 0.992 162 E CA -0.577 55.489 56.400 -0.556 0.000 0.807 162 E CB 1.460 30.875 29.700 -0.476 0.000 1.350 162 E HN 1.190 nan 8.360 nan 0.000 0.462 163 G N 0.115 108.550 108.800 -0.608 0.000 2.278 163 G HA2 -0.222 3.879 3.960 0.234 0.000 0.210 163 G HA3 -0.222 3.879 3.960 0.234 0.000 0.210 163 G C 0.377 175.486 174.900 0.349 0.000 1.000 163 G CA 0.008 44.889 45.100 -0.364 0.000 0.635 163 G HN 0.335 nan 8.290 nan 0.000 0.495 164 L N 0.804 122.153 121.223 0.209 0.000 3.289 164 L HA 0.552 5.033 4.340 0.234 0.000 0.291 164 L C 2.283 179.343 176.870 0.317 0.000 1.279 164 L CA 0.423 55.539 54.840 0.460 0.000 1.025 164 L CB 0.585 42.870 42.059 0.376 0.000 1.413 164 L HN 0.276 nan 8.230 nan 0.000 0.593 165 A N 0.529 123.430 122.820 0.134 0.000 1.978 165 A HA -0.258 4.202 4.320 0.234 0.000 0.220 165 A C 1.975 179.506 177.584 -0.089 0.000 1.170 165 A CA 1.449 53.486 52.037 0.001 0.000 0.636 165 A CB -0.515 18.456 19.000 -0.049 0.000 0.810 165 A HN 0.502 nan 8.150 nan 0.000 0.448 166 F N -0.049 119.772 119.950 -0.216 0.000 2.192 166 F HA -0.192 4.473 4.527 0.230 0.000 0.301 166 F C 1.369 176.771 175.800 -0.664 0.000 1.079 166 F CA 1.452 59.141 58.000 -0.518 0.000 1.303 166 F CB -0.371 38.256 39.000 -0.622 0.000 1.024 166 F HN 0.212 nan 8.300 nan 0.000 0.494 167 F N -0.064 119.744 119.950 -0.238 0.000 2.811 167 F HA 0.133 4.803 4.527 0.237 0.000 0.301 167 F C 0.669 176.323 175.800 -0.243 0.000 1.151 167 F CA 0.406 58.257 58.000 -0.249 0.000 1.412 167 F CB -0.585 38.442 39.000 0.044 0.000 1.113 167 F HN -0.293 nan 8.300 nan 0.000 0.579 168 T N 0.216 114.624 114.554 -0.242 0.000 2.812 168 T HA 0.359 4.850 4.350 0.234 0.000 0.282 168 T C -0.819 173.663 174.700 -0.364 0.000 0.990 168 T CA -0.331 61.673 62.100 -0.158 0.000 0.960 168 T CB 0.718 69.541 68.868 -0.074 0.000 0.948 168 T HN -0.229 nan 8.240 nan 0.000 0.438 169 F N 5.393 125.216 119.950 -0.210 0.000 2.309 169 F HA 0.293 4.959 4.527 0.233 0.000 0.366 169 F C -0.996 174.685 175.800 -0.198 0.000 1.104 169 F CA -2.291 55.555 58.000 -0.257 0.000 1.179 169 F CB 1.161 39.977 39.000 -0.307 0.000 1.437 169 F HN 0.414 nan 8.300 nan 0.000 0.528 170 P HA -0.160 nan 4.420 nan 0.000 0.220 170 P C 0.158 177.435 177.300 -0.038 0.000 1.148 170 P CA 1.386 64.455 63.100 -0.052 0.000 0.803 170 P CB 0.229 31.887 31.700 -0.070 0.000 0.782 171 N N -0.572 118.101 118.700 -0.046 0.000 2.314 171 N HA 0.191 5.072 4.740 0.234 0.000 0.200 171 N C 0.186 175.640 175.510 -0.094 0.000 1.135 171 N CA -0.151 52.872 53.050 -0.045 0.000 0.835 171 N CB 0.061 38.537 38.487 -0.018 0.000 0.989 171 N HN 0.202 nan 8.380 nan 0.000 0.478 172 I N 0.600 121.098 120.570 -0.120 0.000 2.411 172 I HA 0.267 4.577 4.170 0.234 0.000 0.284 172 I C 0.718 176.789 176.117 -0.077 0.000 1.012 172 I CA -0.449 60.744 61.300 -0.179 0.000 1.119 172 I CB 1.737 39.514 38.000 -0.371 0.000 1.261 172 I HN 0.012 nan 8.210 nan 0.000 0.448 173 A N 4.033 126.831 122.820 -0.036 0.000 1.930 173 A HA 0.013 4.474 4.320 0.234 0.000 0.215 173 A C 1.141 178.720 177.584 -0.008 0.000 1.176 173 A CA 0.908 52.937 52.037 -0.013 0.000 0.632 173 A CB 0.110 19.111 19.000 0.001 0.000 0.819 173 A HN 0.549 nan 8.150 nan 0.000 0.445 174 S N -1.807 113.893 115.700 -0.001 0.000 2.756 174 S HA 0.560 5.171 4.470 0.234 0.000 0.303 174 S C 0.689 175.297 174.600 0.014 0.000 1.135 174 S CA -0.020 58.184 58.200 0.007 0.000 1.066 174 S CB 1.310 64.520 63.200 0.016 0.000 1.008 174 S HN 0.722 nan 8.310 nan 0.000 0.482 175 A N 3.738 126.552 122.820 -0.010 0.000 1.933 175 A HA -0.053 4.407 4.320 0.234 0.000 0.218 175 A C 2.256 179.852 177.584 0.019 0.000 1.175 175 A CA 2.404 54.429 52.037 -0.020 0.000 0.628 175 A CB -1.541 17.431 19.000 -0.046 0.000 0.814 175 A HN 1.049 nan 8.150 nan 0.000 0.444 176 T N -1.865 112.698 114.554 0.013 0.000 2.708 176 T HA -0.156 4.334 4.350 0.234 0.000 0.266 176 T C 1.852 176.559 174.700 0.012 0.000 1.037 176 T CA 1.428 63.535 62.100 0.012 0.000 1.146 176 T CB -0.265 68.608 68.868 0.008 0.000 0.865 176 T HN 0.327 nan 8.240 nan 0.000 0.435 177 K N 0.587 120.999 120.400 0.020 0.000 2.026 177 K HA 0.047 4.508 4.320 0.234 0.000 0.208 177 K C 1.974 178.571 176.600 -0.005 0.000 1.048 177 K CA 1.045 57.338 56.287 0.010 0.000 0.929 177 K CB -0.921 31.592 32.500 0.022 0.000 0.713 177 K HN 0.476 nan 8.250 nan 0.000 0.439 178 F N 2.524 122.409 119.950 -0.109 0.000 2.146 178 F HA -0.148 4.517 4.527 0.230 0.000 0.298 178 F C 2.058 177.777 175.800 -0.135 0.000 1.096 178 F CA 1.516 59.417 58.000 -0.166 0.000 1.275 178 F CB 0.046 38.906 39.000 -0.234 0.000 1.008 178 F HN -0.072 nan 8.300 nan 0.000 0.480 179 K N -0.202 120.184 120.400 -0.023 0.000 2.097 179 K HA -0.221 4.239 4.320 0.234 0.000 0.206 179 K C 2.042 178.598 176.600 -0.073 0.000 1.049 179 K CA 1.825 58.087 56.287 -0.042 0.000 0.933 179 K CB -0.269 32.239 32.500 0.014 0.000 0.717 179 K HN 0.453 nan 8.250 nan 0.000 0.442 180 Q N 0.415 120.165 119.800 -0.083 0.000 2.079 180 Q HA -0.139 4.342 4.340 0.234 0.000 0.200 180 Q C 2.148 178.073 176.000 -0.125 0.000 0.974 180 Q CA 0.958 56.718 55.803 -0.071 0.000 0.840 180 Q CB -0.105 28.603 28.738 -0.050 0.000 0.898 180 Q HN 0.179 nan 8.270 nan 0.000 0.430 181 L N -0.470 120.614 121.223 -0.232 0.000 2.027 181 L HA -0.182 4.299 4.340 0.234 0.000 0.206 181 L C 2.089 178.759 176.870 -0.332 0.000 1.074 181 L CA 1.772 56.436 54.840 -0.293 0.000 0.745 181 L CB -0.697 41.105 42.059 -0.427 0.000 0.898 181 L HN 0.165 nan 8.230 nan 0.000 0.433 182 Y N 0.234 120.142 120.300 -0.654 0.000 2.224 182 Y HA -0.213 4.473 4.550 0.227 0.000 0.289 182 Y C 2.679 178.484 175.900 -0.158 0.000 1.146 182 Y CA 1.765 59.585 58.100 -0.465 0.000 1.182 182 Y CB -0.029 38.119 38.460 -0.520 0.000 0.983 182 Y HN 0.160 nan 8.280 nan 0.000 0.524 183 R N -1.156 119.354 120.500 0.018 0.000 2.092 183 R HA -0.154 4.327 4.340 0.234 0.000 0.231 183 R C 2.676 178.940 176.300 -0.060 0.000 1.119 183 R CA 1.289 57.400 56.100 0.019 0.000 0.970 183 R CB -0.575 29.747 30.300 0.037 0.000 0.864 183 R HN 0.220 nan 8.270 nan 0.000 0.440 184 S N 0.439 116.092 115.700 -0.079 0.000 2.368 184 S HA -0.120 4.491 4.470 0.234 0.000 0.225 184 S C 1.963 176.507 174.600 -0.092 0.000 1.030 184 S CA 1.051 59.207 58.200 -0.074 0.000 0.999 184 S CB 0.013 63.172 63.200 -0.067 0.000 0.844 184 S HN 0.173 nan 8.310 nan 0.000 0.459 185 R N 0.680 121.104 120.500 -0.128 0.000 2.075 185 R HA 0.080 4.561 4.340 0.234 0.000 0.232 185 R C 2.394 178.583 176.300 -0.185 0.000 1.126 185 R CA 1.349 57.362 56.100 -0.145 0.000 0.963 185 R CB -1.035 29.179 30.300 -0.144 0.000 0.858 185 R HN 0.525 nan 8.270 nan 0.000 0.435 186 M N 0.871 120.336 119.600 -0.225 0.000 2.117 186 M HA -0.149 4.472 4.480 0.234 0.000 0.262 186 M C 1.358 177.590 176.300 -0.114 0.000 1.065 186 M CA 1.435 56.627 55.300 -0.180 0.000 1.114 186 M CB -0.349 32.170 32.600 -0.135 0.000 1.361 186 M HN 0.051 nan 8.290 nan 0.000 0.408 187 N N 0.130 118.774 118.700 -0.092 0.000 2.520 187 N HA -0.075 4.805 4.740 0.234 0.000 0.185 187 N C 1.716 177.190 175.510 -0.061 0.000 1.068 187 N CA 1.498 54.508 53.050 -0.067 0.000 0.911 187 N CB -0.301 38.154 38.487 -0.054 0.000 0.961 187 N HN 0.414 nan 8.380 nan 0.000 0.446 188 S N -0.116 115.541 115.700 -0.071 0.000 2.478 188 S HA 0.097 4.707 4.470 0.234 0.000 0.222 188 S C 0.873 175.439 174.600 -0.057 0.000 1.008 188 S CA -0.259 57.906 58.200 -0.059 0.000 0.928 188 S CB -0.208 62.955 63.200 -0.062 0.000 0.781 188 S HN 0.117 nan 8.310 nan 0.000 0.518 189 L N 2.272 123.454 121.223 -0.068 0.000 2.499 189 L HA 0.212 4.693 4.340 0.234 0.000 0.273 189 L C 0.228 177.077 176.870 -0.036 0.000 1.195 189 L CA 0.329 55.136 54.840 -0.055 0.000 0.882 189 L CB 0.248 42.270 42.059 -0.062 0.000 1.133 189 L HN 0.339 nan 8.230 nan 0.000 0.483 190 E N 5.462 125.647 120.200 -0.024 0.000 2.133 190 E HA 0.533 5.023 4.350 0.234 0.000 0.274 190 E C -0.629 175.966 176.600 -0.008 0.000 0.930 190 E CA -0.396 55.994 56.400 -0.016 0.000 0.770 190 E CB 1.548 31.239 29.700 -0.014 0.000 1.104 190 E HN 0.454 nan 8.360 nan 0.000 0.403 191 M N -0.338 119.258 119.600 -0.007 0.000 2.520 191 M HA 0.435 5.056 4.480 0.234 0.000 0.283 191 M C -0.297 176.002 176.300 -0.001 0.000 1.237 191 M CA -1.144 54.156 55.300 0.000 0.000 0.885 191 M CB 1.688 34.290 32.600 0.004 0.000 1.727 191 M HN 0.290 nan 8.290 nan 0.000 0.468 192 T N -1.607 112.949 114.554 0.002 0.000 2.900 192 T HA 0.316 4.806 4.350 0.234 0.000 0.307 192 T C -2.156 172.544 174.700 0.000 0.000 1.065 192 T CA -0.937 61.164 62.100 0.001 0.000 1.105 192 T CB 0.272 69.142 68.868 0.004 0.000 0.979 192 T HN 0.556 nan 8.240 nan 0.000 0.544 193 P HA -0.114 nan 4.420 nan 0.000 0.216 193 P C 1.655 178.954 177.300 -0.000 0.000 1.150 193 P CA 1.598 64.696 63.100 -0.003 0.000 0.843 193 P CB -0.254 31.444 31.700 -0.004 0.000 0.787 194 A N -0.825 121.996 122.820 0.002 0.000 1.877 194 A HA -0.165 4.296 4.320 0.234 0.000 0.216 194 A C 2.324 179.913 177.584 0.008 0.000 1.186 194 A CA 1.876 53.916 52.037 0.005 0.000 0.620 194 A CB -1.641 17.362 19.000 0.006 0.000 0.822 194 A HN 0.028 nan 8.150 nan 0.000 0.443 195 V N 0.106 120.026 119.914 0.010 0.000 2.261 195 V HA -0.268 3.993 4.120 0.234 0.000 0.246 195 V C 2.648 178.750 176.094 0.013 0.000 1.047 195 V CA 2.339 64.648 62.300 0.016 0.000 1.015 195 V CB -0.866 30.968 31.823 0.018 0.000 0.642 195 V HN 0.711 nan 8.190 nan 0.000 0.446 196 R N -0.056 120.446 120.500 0.005 0.000 2.103 196 R HA -0.245 4.236 4.340 0.234 0.000 0.242 196 R C 2.341 178.640 176.300 -0.003 0.000 1.142 196 R CA 2.042 58.140 56.100 -0.003 0.000 0.960 196 R CB -0.285 30.008 30.300 -0.011 0.000 0.858 196 R HN 0.624 nan 8.270 nan 0.000 0.439 197 Q N -0.357 119.443 119.800 -0.000 0.000 2.084 197 Q HA -0.155 4.325 4.340 0.234 0.000 0.202 197 Q C 2.247 178.250 176.000 0.006 0.000 0.978 197 Q CA 1.552 57.355 55.803 0.000 0.000 0.844 197 Q CB -0.096 28.642 28.738 0.001 0.000 0.898 197 Q HN 0.379 nan 8.270 nan 0.000 0.426 198 R N -0.028 120.479 120.500 0.012 0.000 2.148 198 R HA -0.064 4.417 4.340 0.234 0.000 0.227 198 R C 2.264 178.579 176.300 0.024 0.000 1.103 198 R CA 0.820 56.932 56.100 0.020 0.000 0.983 198 R CB -0.110 30.206 30.300 0.026 0.000 0.874 198 R HN 0.119 nan 8.270 nan 0.000 0.451 199 V N 1.419 121.346 119.914 0.022 0.000 2.358 199 V HA -0.236 4.025 4.120 0.234 0.000 0.246 199 V C 2.320 178.422 176.094 0.012 0.000 1.047 199 V CA 1.381 63.696 62.300 0.025 0.000 1.035 199 V CB -0.330 31.505 31.823 0.019 0.000 0.658 199 V HN 0.207 nan 8.190 nan 0.000 0.452 200 I N -0.014 120.556 120.570 -0.000 0.000 2.163 200 I HA -0.170 4.141 4.170 0.234 0.000 0.243 200 I C 2.627 178.753 176.117 0.016 0.000 1.085 200 I CA 1.557 62.856 61.300 -0.002 0.000 1.347 200 I CB -1.299 36.694 38.000 -0.012 0.000 1.044 200 I HN 0.365 nan 8.210 nan 0.000 0.408 201 E N 0.464 120.672 120.200 0.013 0.000 2.110 201 E HA -0.245 4.246 4.350 0.234 0.000 0.193 201 E C 2.049 178.660 176.600 0.019 0.000 0.988 201 E CA 0.988 57.398 56.400 0.016 0.000 0.804 201 E CB -0.193 29.515 29.700 0.014 0.000 0.745 201 E HN 0.431 nan 8.360 nan 0.000 0.458 202 E N 0.884 121.091 120.200 0.012 0.000 2.153 202 E HA -0.091 4.400 4.350 0.234 0.000 0.194 202 E C 1.828 178.382 176.600 -0.077 0.000 0.988 202 E CA 1.216 57.605 56.400 -0.019 0.000 0.811 202 E CB -0.223 29.472 29.700 -0.009 0.000 0.746 202 E HN 0.202 nan 8.360 nan 0.000 0.466 203 A N 0.756 123.579 122.820 0.006 0.000 1.902 203 A HA -0.191 4.269 4.320 0.234 0.000 0.217 203 A C 2.022 179.750 177.584 0.241 0.000 1.181 203 A CA 1.688 53.798 52.037 0.123 0.000 0.623 203 A CB -0.368 18.778 19.000 0.243 0.000 0.818 203 A HN 0.181 nan 8.150 nan 0.000 0.443 204 K N -0.873 119.619 120.400 0.153 0.000 2.097 204 K HA -0.081 4.380 4.320 0.234 0.000 0.205 204 K C 2.024 178.699 176.600 0.126 0.000 1.050 204 K CA 1.621 57.993 56.287 0.142 0.000 0.938 204 K CB -0.385 32.140 32.500 0.042 0.000 0.718 204 K HN 0.449 nan 8.250 nan 0.000 0.442 205 T N 1.251 115.834 114.554 0.048 0.000 2.788 205 T HA -0.142 4.349 4.350 0.234 0.000 0.268 205 T C 1.984 176.650 174.700 -0.057 0.000 1.044 205 T CA 1.319 63.418 62.100 -0.002 0.000 1.139 205 T CB -0.208 68.659 68.868 -0.001 0.000 0.867 205 T HN 0.324 nan 8.240 nan 0.000 0.454 206 A N 0.948 123.725 122.820 -0.072 0.000 1.883 206 A HA -0.036 4.425 4.320 0.234 0.000 0.217 206 A C 1.969 179.412 177.584 -0.235 0.000 1.186 206 A CA 1.408 53.331 52.037 -0.190 0.000 0.624 206 A CB -1.057 17.823 19.000 -0.201 0.000 0.822 206 A HN 0.464 nan 8.150 nan 0.000 0.444 207 F N 0.096 119.974 119.950 -0.119 0.000 2.134 207 F HA -0.146 4.517 4.527 0.227 0.000 0.299 207 F C 2.175 177.888 175.800 -0.145 0.000 1.097 207 F CA 1.517 59.460 58.000 -0.096 0.000 1.264 207 F CB -0.444 38.544 39.000 -0.020 0.000 1.001 207 F HN 0.097 nan 8.300 nan 0.000 0.479 208 L N -0.606 120.653 121.223 0.059 0.000 2.083 208 L HA -0.244 4.237 4.340 0.234 0.000 0.209 208 L C 2.344 179.127 176.870 -0.145 0.000 1.083 208 L CA 1.104 55.928 54.840 -0.026 0.000 0.752 208 L CB -0.763 41.284 42.059 -0.020 0.000 0.899 208 L HN 0.202 nan 8.230 nan 0.000 0.433 209 L N -0.533 120.520 121.223 -0.283 0.000 2.093 209 L HA -0.190 4.291 4.340 0.234 0.000 0.208 209 L C 2.424 179.035 176.870 -0.431 0.000 1.085 209 L CA 0.994 55.572 54.840 -0.435 0.000 0.755 209 L CB -0.553 41.004 42.059 -0.836 0.000 0.904 209 L HN 0.374 nan 8.230 nan 0.000 0.435 210 N N 0.292 118.719 118.700 -0.455 0.000 2.106 210 N HA -0.129 4.752 4.740 0.234 0.000 0.188 210 N C 1.956 177.031 175.510 -0.725 0.000 1.029 210 N CA 1.401 54.132 53.050 -0.532 0.000 0.848 210 N CB -0.036 38.160 38.487 -0.486 0.000 1.007 210 N HN 0.313 nan 8.380 nan 0.000 0.423 211 I N 2.097 122.465 120.570 -0.336 0.000 2.226 211 I HA -0.302 4.009 4.170 0.234 0.000 0.245 211 I C 2.611 178.696 176.117 -0.053 0.000 1.100 211 I CA 1.082 62.337 61.300 -0.075 0.000 1.374 211 I CB -0.311 37.730 38.000 0.068 0.000 1.057 211 I HN 0.235 nan 8.210 nan 0.000 0.413 212 Q N 0.592 120.331 119.800 -0.102 0.000 2.167 212 Q HA -0.225 4.256 4.340 0.234 0.000 0.202 212 Q C 2.274 178.227 176.000 -0.078 0.000 0.970 212 Q CA 1.328 57.093 55.803 -0.064 0.000 0.855 212 Q CB -0.607 28.086 28.738 -0.076 0.000 0.911 212 Q HN 0.431 nan 8.270 nan 0.000 0.438 213 L N 0.486 121.612 121.223 -0.162 0.000 2.046 213 L HA -0.089 4.392 4.340 0.234 0.000 0.208 213 L C 1.981 178.800 176.870 -0.084 0.000 1.077 213 L CA 1.602 56.353 54.840 -0.147 0.000 0.747 213 L CB -0.560 41.384 42.059 -0.190 0.000 0.896 213 L HN 0.039 nan 8.230 nan 0.000 0.432 214 F N 0.711 120.620 119.950 -0.067 0.000 2.126 214 F HA -0.170 4.499 4.527 0.238 0.000 0.299 214 F C 2.521 178.261 175.800 -0.100 0.000 1.096 214 F CA 1.480 59.422 58.000 -0.098 0.000 1.255 214 F CB -1.098 37.956 39.000 0.090 0.000 0.997 214 F HN 0.265 nan 8.300 nan 0.000 0.479 215 E N -0.254 120.039 120.200 0.155 0.000 2.110 215 E HA -0.227 4.263 4.350 0.234 0.000 0.193 215 E C 2.167 178.779 176.600 0.021 0.000 0.988 215 E CA 1.185 57.637 56.400 0.087 0.000 0.804 215 E CB -0.281 29.460 29.700 0.067 0.000 0.745 215 E HN 0.497 nan 8.360 nan 0.000 0.458 216 E N 1.002 121.194 120.200 -0.013 0.000 2.072 216 E HA -0.175 4.315 4.350 0.234 0.000 0.191 216 E C 2.179 178.742 176.600 -0.062 0.000 0.985 216 E CA 0.640 57.022 56.400 -0.031 0.000 0.801 216 E CB 0.040 29.714 29.700 -0.043 0.000 0.750 216 E HN 0.216 nan 8.360 nan 0.000 0.452 217 L N 0.625 121.758 121.223 -0.151 0.000 2.083 217 L HA -0.202 4.279 4.340 0.234 0.000 0.209 217 L C 2.828 179.572 176.870 -0.210 0.000 1.083 217 L CA 1.251 55.931 54.840 -0.266 0.000 0.752 217 L CB -0.512 41.180 42.059 -0.611 0.000 0.899 217 L HN 0.216 nan 8.230 nan 0.000 0.433 218 Q N 0.453 120.163 119.800 -0.149 0.000 2.084 218 Q HA -0.244 4.236 4.340 0.234 0.000 0.202 218 Q C 2.147 178.162 176.000 0.024 0.000 0.978 218 Q CA 1.619 57.458 55.803 0.060 0.000 0.844 218 Q CB -0.155 28.674 28.738 0.150 0.000 0.898 218 Q HN 0.300 nan 8.270 nan 0.000 0.426 219 E N 0.077 120.276 120.200 -0.002 0.000 2.077 219 E HA -0.152 4.338 4.350 0.234 0.000 0.193 219 E C 1.932 178.528 176.600 -0.006 0.000 0.989 219 E CA 1.176 57.563 56.400 -0.021 0.000 0.800 219 E CB -0.240 29.472 29.700 0.020 0.000 0.746 219 E HN 0.522 nan 8.360 nan 0.000 0.452 220 L N 0.284 121.541 121.223 0.058 0.000 2.191 220 L HA -0.141 4.340 4.340 0.234 0.000 0.212 220 L C 2.476 179.437 176.870 0.151 0.000 1.103 220 L CA 0.652 55.577 54.840 0.141 0.000 0.769 220 L CB -0.215 41.892 42.059 0.079 0.000 0.908 220 L HN 0.120 nan 8.230 nan 0.000 0.438 221 L N -0.911 120.359 121.223 0.078 0.000 2.509 221 L HA 0.002 4.483 4.340 0.234 0.000 0.222 221 L C 1.428 178.324 176.870 0.042 0.000 1.123 221 L CA 0.445 55.339 54.840 0.091 0.000 0.856 221 L CB -0.239 41.901 42.059 0.135 0.000 0.985 221 L HN 0.273 nan 8.230 nan 0.000 0.456 222 T N -3.600 110.911 114.554 -0.071 0.000 3.240 222 T HA 0.250 4.740 4.350 0.234 0.000 0.248 222 T C 0.334 174.876 174.700 -0.262 0.000 0.929 222 T CA -0.476 61.544 62.100 -0.132 0.000 0.939 222 T CB -0.377 68.415 68.868 -0.126 0.000 1.114 222 T HN 0.066 nan 8.240 nan 0.000 0.558 223 H N 0.000 119.093 119.070 0.039 0.000 2.539 223 H HA 0.000 4.696 4.556 0.234 0.000 0.296 223 H CA 0.000 56.067 56.048 0.031 0.000 1.023 223 H CB 0.000 29.779 29.762 0.029 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496