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 1ozw_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 DLSGGQVLKK 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 0.000 177.289 177.300 -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 -0.015 0.000 0.726 11 Q N -0.411 119.379 119.800 -0.017 0.000 2.008 11 Q HA -0.007 4.468 4.340 0.225 0.000 0.196 11 Q C -0.279 175.708 176.000 -0.022 0.000 0.973 11 Q CA 1.106 56.899 55.803 -0.017 0.000 0.826 11 Q CB -0.102 28.628 28.738 -0.014 0.000 0.894 11 Q HN 0.389 nan 8.270 nan 0.000 0.439 12 D N 1.025 121.412 120.400 -0.022 0.000 2.390 12 D HA -0.011 4.764 4.640 0.225 0.000 0.249 12 D C 0.880 177.157 176.300 -0.038 0.000 1.144 12 D CA -0.037 53.946 54.000 -0.027 0.000 0.880 12 D CB 1.462 42.249 40.800 -0.022 0.000 1.182 12 D HN 0.164 nan 8.370 nan 0.000 0.451 13 L N 3.423 124.618 121.223 -0.047 0.000 2.042 13 L HA -0.244 4.231 4.340 0.225 0.000 0.210 13 L C 2.122 178.933 176.870 -0.098 0.000 1.076 13 L CA 2.090 56.888 54.840 -0.070 0.000 0.749 13 L CB -0.872 41.145 42.059 -0.070 0.000 0.893 13 L HN 0.506 nan 8.230 nan 0.000 0.432 14 S N -1.433 114.224 115.700 -0.072 0.000 2.383 14 S HA -0.284 4.321 4.470 0.225 0.000 0.229 14 S C 1.980 176.557 174.600 -0.037 0.000 1.030 14 S CA 1.411 59.576 58.200 -0.057 0.000 1.002 14 S CB -0.760 62.450 63.200 0.017 0.000 0.829 14 S HN 0.703 nan 8.310 nan 0.000 0.467 15 E N 1.400 121.585 120.200 -0.025 0.000 2.158 15 E HA 0.055 4.541 4.350 0.225 0.000 0.191 15 E C 2.149 178.733 176.600 -0.027 0.000 0.982 15 E CA 0.678 57.072 56.400 -0.011 0.000 0.823 15 E CB -0.403 29.292 29.700 -0.008 0.000 0.766 15 E HN 0.657 nan 8.360 nan 0.000 0.468 16 A N 1.078 123.870 122.820 -0.047 0.000 1.902 16 A HA -0.144 4.311 4.320 0.225 0.000 0.217 16 A C 2.148 179.691 177.584 -0.068 0.000 1.181 16 A CA 1.003 53.009 52.037 -0.051 0.000 0.623 16 A CB -0.616 18.352 19.000 -0.054 0.000 0.818 16 A HN 0.288 nan 8.150 nan 0.000 0.443 17 L N -0.722 120.423 121.223 -0.130 0.000 2.017 17 L HA -0.198 4.277 4.340 0.225 0.000 0.208 17 L C 2.654 179.505 176.870 -0.031 0.000 1.073 17 L CA 1.971 56.697 54.840 -0.190 0.000 0.745 17 L CB -0.401 41.290 42.059 -0.614 0.000 0.894 17 L HN 0.453 nan 8.230 nan 0.000 0.432 18 K N 0.264 120.683 120.400 0.031 0.000 2.057 18 K HA -0.266 4.190 4.320 0.225 0.000 0.207 18 K C 2.096 178.719 176.600 0.039 0.000 1.049 18 K CA 1.834 58.193 56.287 0.121 0.000 0.931 18 K CB -0.020 32.548 32.500 0.112 0.000 0.714 18 K HN 0.276 nan 8.250 nan 0.000 0.440 19 E N -0.324 119.880 120.200 0.006 0.000 2.072 19 E HA -0.152 4.333 4.350 0.225 0.000 0.191 19 E C 1.704 178.289 176.600 -0.025 0.000 0.985 19 E CA 0.928 57.321 56.400 -0.012 0.000 0.801 19 E CB -0.093 29.598 29.700 -0.014 0.000 0.750 19 E HN 0.420 nan 8.360 nan 0.000 0.452 20 A N 0.399 123.203 122.820 -0.027 0.000 2.015 20 A HA -0.107 4.348 4.320 0.225 0.000 0.219 20 A C 2.197 179.742 177.584 -0.065 0.000 1.163 20 A CA 1.753 53.768 52.037 -0.037 0.000 0.646 20 A CB -0.523 18.458 19.000 -0.032 0.000 0.806 20 A HN 0.430 nan 8.150 nan 0.000 0.448 21 T N -3.424 111.083 114.554 -0.079 0.000 3.105 21 T HA 0.210 4.695 4.350 0.225 0.000 0.253 21 T C 1.357 175.900 174.700 -0.263 0.000 1.047 21 T CA 0.530 62.488 62.100 -0.237 0.000 0.944 21 T CB 0.154 68.853 68.868 -0.282 0.000 1.016 21 T HN 0.456 nan 8.240 nan 0.000 0.544 22 K N 1.357 121.685 120.400 -0.119 0.000 2.057 22 K HA -0.188 4.267 4.320 0.225 0.000 0.207 22 K C 2.217 178.779 176.600 -0.063 0.000 1.049 22 K CA 1.687 57.927 56.287 -0.078 0.000 0.931 22 K CB -0.078 32.395 32.500 -0.046 0.000 0.714 22 K HN 0.346 nan 8.250 nan 0.000 0.440 23 E N 0.403 120.558 120.200 -0.075 0.000 2.031 23 E HA -0.156 4.329 4.350 0.225 0.000 0.193 23 E C 1.807 178.368 176.600 -0.064 0.000 0.994 23 E CA 1.865 58.235 56.400 -0.050 0.000 0.800 23 E CB -0.096 29.578 29.700 -0.045 0.000 0.752 23 E HN 0.251 nan 8.360 nan 0.000 0.447 24 V N -0.866 118.954 119.914 -0.157 0.000 2.626 24 V HA -0.174 4.081 4.120 0.225 0.000 0.252 24 V C 2.490 178.486 176.094 -0.162 0.000 1.067 24 V CA 2.108 64.305 62.300 -0.172 0.000 1.081 24 V CB -0.832 30.840 31.823 -0.253 0.000 0.686 24 V HN 0.381 nan 8.190 nan 0.000 0.468 25 H N 1.439 120.281 119.070 -0.380 0.000 2.357 25 H HA -0.110 4.579 4.556 0.222 0.000 0.301 25 H C 2.233 177.603 175.328 0.071 0.000 1.082 25 H CA 2.286 58.287 56.048 -0.079 0.000 1.342 25 H CB -0.244 29.480 29.762 -0.064 0.000 1.389 25 H HN 0.489 nan 8.280 nan 0.000 0.511 26 T N 0.692 115.357 114.554 0.184 0.000 2.867 26 T HA -0.142 4.344 4.350 0.225 0.000 0.268 26 T C 1.990 176.748 174.700 0.097 0.000 1.057 26 T CA 1.250 63.440 62.100 0.150 0.000 1.136 26 T CB -0.102 68.822 68.868 0.093 0.000 0.874 26 T HN 0.431 nan 8.240 nan 0.000 0.466 27 Q N 0.398 120.244 119.800 0.076 0.000 2.124 27 Q HA -0.081 4.394 4.340 0.225 0.000 0.202 27 Q C 2.463 178.536 176.000 0.121 0.000 0.977 27 Q CA 1.368 57.220 55.803 0.082 0.000 0.850 27 Q CB -0.217 28.561 28.738 0.067 0.000 0.901 27 Q HN 0.566 nan 8.270 nan 0.000 0.429 28 A N 0.714 123.622 122.820 0.146 0.000 1.898 28 A HA -0.190 4.265 4.320 0.225 0.000 0.216 28 A C 1.714 179.361 177.584 0.105 0.000 1.181 28 A CA 1.462 53.628 52.037 0.216 0.000 0.620 28 A CB -0.402 18.747 19.000 0.249 0.000 0.819 28 A HN 0.474 nan 8.150 nan 0.000 0.442 29 E N 0.037 120.269 120.200 0.054 0.000 2.150 29 E HA -0.140 4.346 4.350 0.225 0.000 0.193 29 E C 1.081 177.703 176.600 0.038 0.000 0.985 29 E CA 1.000 57.424 56.400 0.040 0.000 0.814 29 E CB -0.137 29.623 29.700 0.099 0.000 0.752 29 E HN 0.510 nan 8.360 nan 0.000 0.466 30 N N 0.531 119.266 118.700 0.059 0.000 2.412 30 N HA 0.043 4.919 4.740 0.225 0.000 0.184 30 N C -0.036 175.508 175.510 0.057 0.000 1.101 30 N CA 0.253 53.334 53.050 0.053 0.000 0.881 30 N CB 0.138 38.659 38.487 0.056 0.000 0.969 30 N HN 0.026 nan 8.380 nan 0.000 0.459 31 A N 1.102 123.968 122.820 0.077 0.000 2.546 31 A HA -0.048 4.407 4.320 0.225 0.000 0.243 31 A C 1.489 179.115 177.584 0.070 0.000 1.063 31 A CA -0.135 51.968 52.037 0.109 0.000 0.757 31 A CB 0.136 19.259 19.000 0.205 0.000 0.991 31 A HN 0.367 nan 8.150 nan 0.000 0.503 32 E N 2.052 122.309 120.200 0.094 0.000 2.086 32 E HA -0.274 4.211 4.350 0.225 0.000 0.200 32 E C 1.333 177.983 176.600 0.082 0.000 1.012 32 E CA 2.074 58.522 56.400 0.080 0.000 0.812 32 E CB -0.220 29.536 29.700 0.093 0.000 0.743 32 E HN 0.831 nan 8.360 nan 0.000 0.453 33 F N 0.459 120.394 119.950 -0.025 0.000 2.134 33 F HA -0.193 4.469 4.527 0.225 0.000 0.299 33 F C 2.174 177.904 175.800 -0.117 0.000 1.097 33 F CA 1.428 59.396 58.000 -0.053 0.000 1.264 33 F CB -0.055 38.914 39.000 -0.050 0.000 1.001 33 F HN 0.103 nan 8.300 nan 0.000 0.479 34 M N -0.294 119.186 119.600 -0.200 0.000 2.349 34 M HA -0.069 4.546 4.480 0.225 0.000 0.266 34 M C 2.176 178.410 176.300 -0.111 0.000 1.076 34 M CA 1.191 56.319 55.300 -0.287 0.000 1.126 34 M CB -0.976 31.403 32.600 -0.368 0.000 1.392 34 M HN 0.153 nan 8.290 nan 0.000 0.440 35 R N 0.292 120.753 120.500 -0.064 0.000 2.081 35 R HA -0.100 4.375 4.340 0.225 0.000 0.235 35 R C 1.841 178.119 176.300 -0.036 0.000 1.131 35 R CA 1.482 57.568 56.100 -0.024 0.000 0.960 35 R CB -0.506 29.790 30.300 -0.006 0.000 0.856 35 R HN 0.588 nan 8.270 nan 0.000 0.436 36 N N 0.073 118.726 118.700 -0.079 0.000 2.120 36 N HA -0.185 4.690 4.740 0.225 0.000 0.188 36 N C 1.707 177.146 175.510 -0.118 0.000 1.024 36 N CA 0.972 53.958 53.050 -0.107 0.000 0.852 36 N CB -0.234 38.164 38.487 -0.148 0.000 1.003 36 N HN 0.058 nan 8.380 nan 0.000 0.424 37 F N 2.360 122.116 119.950 -0.323 0.000 2.069 37 F HA -0.218 4.446 4.527 0.229 0.000 0.298 37 F C 2.435 178.140 175.800 -0.158 0.000 1.113 37 F CA 1.617 59.450 58.000 -0.278 0.000 1.214 37 F CB -0.319 38.480 39.000 -0.336 0.000 0.978 37 F HN 0.019 nan 8.300 nan 0.000 0.474 38 Q N -0.049 119.877 119.800 0.210 0.000 2.124 38 Q HA -0.205 4.271 4.340 0.225 0.000 0.202 38 Q C 1.870 177.878 176.000 0.012 0.000 0.977 38 Q CA 1.679 57.563 55.803 0.135 0.000 0.850 38 Q CB -0.245 28.549 28.738 0.094 0.000 0.901 38 Q HN 0.406 nan 8.270 nan 0.000 0.429 39 K N -0.562 119.822 120.400 -0.026 0.000 2.555 39 K HA 0.004 4.459 4.320 0.225 0.000 0.193 39 K C 0.790 177.336 176.600 -0.090 0.000 1.032 39 K CA 0.479 56.737 56.287 -0.048 0.000 1.004 39 K CB 0.147 32.620 32.500 -0.044 0.000 0.804 39 K HN 0.397 nan 8.250 nan 0.000 0.496 40 G N 1.650 110.362 108.800 -0.146 0.000 2.148 40 G HA2 -0.318 3.777 3.960 0.225 0.000 0.254 40 G HA3 -0.318 3.777 3.960 0.225 0.000 0.254 40 G C 0.163 174.934 174.900 -0.215 0.000 0.981 40 G CA 0.076 45.047 45.100 -0.214 0.000 0.670 40 G HN 0.457 nan 8.290 nan 0.000 0.528 41 Q N -0.075 119.612 119.800 -0.187 0.000 2.412 41 Q HA 0.458 4.933 4.340 0.225 0.000 0.298 41 Q C 0.411 176.297 176.000 -0.190 0.000 0.938 41 Q CA -0.115 55.595 55.803 -0.155 0.000 0.968 41 Q CB 1.114 29.789 28.738 -0.106 0.000 1.187 41 Q HN 0.403 nan 8.270 nan 0.000 0.421 42 V N 0.991 120.743 119.914 -0.271 0.000 2.481 42 V HA 0.378 4.633 4.120 0.225 0.000 0.286 42 V C 0.189 176.193 176.094 -0.150 0.000 1.042 42 V CA -0.153 61.993 62.300 -0.256 0.000 0.928 42 V CB 1.591 33.147 31.823 -0.445 0.000 0.986 42 V HN 0.482 nan 8.190 nan 0.000 0.462 43 T N 3.781 118.303 114.554 -0.054 0.000 2.936 43 T HA 0.400 4.886 4.350 0.225 0.000 0.282 43 T C 1.061 175.775 174.700 0.024 0.000 1.003 43 T CA -0.544 61.548 62.100 -0.014 0.000 1.005 43 T CB 1.381 70.261 68.868 0.020 0.000 1.097 43 T HN 0.673 nan 8.240 nan 0.000 0.532 44 R N 0.253 120.771 120.500 0.029 0.000 2.081 44 R HA -0.121 4.354 4.340 0.225 0.000 0.235 44 R C 1.225 177.546 176.300 0.036 0.000 1.131 44 R CA 1.848 57.978 56.100 0.049 0.000 0.960 44 R CB -0.726 29.641 30.300 0.112 0.000 0.856 44 R HN 0.731 nan 8.270 nan 0.000 0.436 45 D N -0.797 119.634 120.400 0.051 0.000 2.144 45 D HA -0.101 4.674 4.640 0.225 0.000 0.199 45 D C 1.696 178.057 176.300 0.101 0.000 0.984 45 D CA 1.520 55.554 54.000 0.056 0.000 0.834 45 D CB -0.422 40.421 40.800 0.072 0.000 0.955 45 D HN 0.459 nan 8.370 nan 0.000 0.465 46 G N 0.053 108.948 108.800 0.158 0.000 2.402 46 G HA2 -0.254 3.841 3.960 0.225 0.000 0.216 46 G HA3 -0.254 3.841 3.960 0.225 0.000 0.216 46 G C 1.477 176.562 174.900 0.308 0.000 1.162 46 G CA 0.085 45.364 45.100 0.298 0.000 0.777 46 G HN 0.192 nan 8.290 nan 0.000 0.539 47 F N 1.509 121.472 119.950 0.022 0.000 2.134 47 F HA 0.064 4.727 4.527 0.227 0.000 0.299 47 F C 2.669 178.333 175.800 -0.226 0.000 1.097 47 F CA 1.538 59.485 58.000 -0.088 0.000 1.264 47 F CB -0.055 38.757 39.000 -0.313 0.000 1.001 47 F HN 0.027 nan 8.300 nan 0.000 0.479 48 K N 0.093 120.358 120.400 -0.226 0.000 2.063 48 K HA -0.191 4.264 4.320 0.225 0.000 0.208 48 K C 2.132 178.731 176.600 -0.001 0.000 1.048 48 K CA 1.785 57.923 56.287 -0.249 0.000 0.928 48 K CB -0.478 31.863 32.500 -0.266 0.000 0.713 48 K HN 0.326 nan 8.250 nan 0.000 0.442 49 L N 0.478 121.735 121.223 0.056 0.000 2.083 49 L HA -0.198 4.277 4.340 0.225 0.000 0.209 49 L C 2.282 179.154 176.870 0.005 0.000 1.083 49 L CA 0.837 55.730 54.840 0.088 0.000 0.752 49 L CB -0.300 41.803 42.059 0.074 0.000 0.899 49 L HN 0.028 nan 8.230 nan 0.000 0.433 50 V N -0.590 119.292 119.914 -0.053 0.000 2.295 50 V HA -0.302 3.953 4.120 0.225 0.000 0.246 50 V C 2.538 178.496 176.094 -0.227 0.000 1.049 50 V CA 1.514 63.759 62.300 -0.092 0.000 1.024 50 V CB -0.358 31.430 31.823 -0.058 0.000 0.648 50 V HN 0.367 nan 8.190 nan 0.000 0.447 51 M N -0.228 119.142 119.600 -0.384 0.000 2.175 51 M HA -0.091 4.524 4.480 0.225 0.000 0.264 51 M C 2.398 178.600 176.300 -0.163 0.000 1.063 51 M CA 2.093 57.172 55.300 -0.368 0.000 1.119 51 M CB -1.511 30.842 32.600 -0.412 0.000 1.377 51 M HN 0.405 nan 8.290 nan 0.000 0.415 52 A N -0.120 122.678 122.820 -0.036 0.000 1.902 52 A HA -0.112 4.344 4.320 0.225 0.000 0.217 52 A C 2.511 180.128 177.584 0.053 0.000 1.181 52 A CA 2.081 54.119 52.037 0.002 0.000 0.623 52 A CB -0.789 18.252 19.000 0.068 0.000 0.818 52 A HN 0.476 nan 8.150 nan 0.000 0.443 53 S N 0.052 115.789 115.700 0.061 0.000 2.359 53 S HA -0.133 4.472 4.470 0.225 0.000 0.224 53 S C 1.838 176.415 174.600 -0.038 0.000 1.035 53 S CA 1.565 59.809 58.200 0.073 0.000 1.018 53 S CB -0.525 62.675 63.200 0.001 0.000 0.876 53 S HN 0.507 nan 8.310 nan 0.000 0.448 54 L N -0.033 121.117 121.223 -0.121 0.000 2.079 54 L HA -0.167 4.308 4.340 0.225 0.000 0.210 54 L C 2.379 179.234 176.870 -0.025 0.000 1.081 54 L CA 1.637 56.396 54.840 -0.134 0.000 0.752 54 L CB -0.636 41.181 42.059 -0.402 0.000 0.896 54 L HN 0.354 nan 8.230 nan 0.000 0.433 55 Y N 0.595 120.777 120.300 -0.197 0.000 2.097 55 Y HA -0.330 4.358 4.550 0.230 0.000 0.282 55 Y C 2.602 178.396 175.900 -0.177 0.000 1.152 55 Y CA 2.011 59.993 58.100 -0.197 0.000 1.136 55 Y CB -0.552 37.723 38.460 -0.309 0.000 0.975 55 Y HN 0.203 nan 8.280 nan 0.000 0.498 56 H N -0.528 118.410 119.070 -0.220 0.000 2.353 56 H HA -0.134 4.556 4.556 0.223 0.000 0.300 56 H C 2.290 177.393 175.328 -0.375 0.000 1.090 56 H CA 1.995 57.837 56.048 -0.343 0.000 1.327 56 H CB -0.218 29.472 29.762 -0.120 0.000 1.383 56 H HN 0.351 nan 8.280 nan 0.000 0.508 57 I N -0.261 120.133 120.570 -0.295 0.000 2.179 57 I HA -0.307 3.999 4.170 0.225 0.000 0.242 57 I C 1.569 177.334 176.117 -0.587 0.000 1.088 57 I CA 1.366 62.304 61.300 -0.604 0.000 1.357 57 I CB -0.261 37.200 38.000 -0.898 0.000 1.051 57 I HN 0.258 nan 8.210 nan 0.000 0.409 58 Y N -0.130 119.976 120.300 -0.325 0.000 2.314 58 Y HA -0.138 4.549 4.550 0.228 0.000 0.293 58 Y C 2.472 178.249 175.900 -0.205 0.000 1.129 58 Y CA 0.851 58.819 58.100 -0.221 0.000 1.201 58 Y CB -0.643 37.746 38.460 -0.118 0.000 0.999 58 Y HN -0.095 nan 8.280 nan 0.000 0.541 59 V N -0.304 119.484 119.914 -0.210 0.000 2.295 59 V HA -0.354 3.902 4.120 0.225 0.000 0.246 59 V C 2.470 178.482 176.094 -0.137 0.000 1.049 59 V CA 1.868 64.039 62.300 -0.215 0.000 1.024 59 V CB -1.227 30.344 31.823 -0.420 0.000 0.648 59 V HN 0.463 nan 8.190 nan 0.000 0.447 60 A N -0.296 122.390 122.820 -0.224 0.000 1.873 60 A HA -0.179 4.276 4.320 0.225 0.000 0.215 60 A C 2.151 179.551 177.584 -0.307 0.000 1.186 60 A CA 2.027 53.864 52.037 -0.333 0.000 0.616 60 A CB -0.639 18.025 19.000 -0.560 0.000 0.823 60 A HN 0.450 nan 8.150 nan 0.000 0.442 61 L N 0.268 121.319 121.223 -0.287 0.000 2.012 61 L HA -0.173 4.302 4.340 0.225 0.000 0.210 61 L C 2.079 178.931 176.870 -0.030 0.000 1.073 61 L CA 2.573 57.297 54.840 -0.195 0.000 0.748 61 L CB -0.693 41.215 42.059 -0.251 0.000 0.891 61 L HN 0.535 nan 8.230 nan 0.000 0.431 62 E N -0.906 119.328 120.200 0.057 0.000 2.274 62 E HA -0.218 4.267 4.350 0.225 0.000 0.194 62 E C 1.964 178.619 176.600 0.092 0.000 0.996 62 E CA 0.878 57.372 56.400 0.157 0.000 0.840 62 E CB -0.034 29.807 29.700 0.234 0.000 0.772 62 E HN 0.657 nan 8.360 nan 0.000 0.491 63 E N 1.024 121.250 120.200 0.043 0.000 2.072 63 E HA -0.197 4.288 4.350 0.225 0.000 0.191 63 E C 1.667 178.283 176.600 0.027 0.000 0.985 63 E CA 0.818 57.250 56.400 0.054 0.000 0.801 63 E CB 0.260 30.020 29.700 0.100 0.000 0.750 63 E HN 0.083 nan 8.360 nan 0.000 0.452 64 E N 0.529 120.722 120.200 -0.012 0.000 2.152 64 E HA -0.109 4.376 4.350 0.225 0.000 0.192 64 E C 2.162 178.674 176.600 -0.147 0.000 0.983 64 E CA 0.540 56.903 56.400 -0.061 0.000 0.818 64 E CB -0.080 29.562 29.700 -0.098 0.000 0.758 64 E HN 0.458 nan 8.360 nan 0.000 0.467 65 I N 1.195 121.685 120.570 -0.134 0.000 2.252 65 I HA -0.206 4.100 4.170 0.225 0.000 0.245 65 I C 2.175 178.226 176.117 -0.110 0.000 1.102 65 I CA 0.903 62.065 61.300 -0.230 0.000 1.385 65 I CB -0.106 37.937 38.000 0.071 0.000 1.064 65 I HN -0.019 nan 8.210 nan 0.000 0.414 66 E N 0.601 120.803 120.200 0.003 0.000 2.153 66 E HA -0.223 4.262 4.350 0.225 0.000 0.194 66 E C 2.147 178.702 176.600 -0.075 0.000 0.988 66 E CA 0.841 57.237 56.400 -0.008 0.000 0.811 66 E CB -0.321 29.410 29.700 0.052 0.000 0.746 66 E HN 0.415 nan 8.360 nan 0.000 0.466 67 R N 0.776 121.235 120.500 -0.068 0.000 2.092 67 R HA -0.070 4.406 4.340 0.225 0.000 0.231 67 R C 0.584 176.830 176.300 -0.090 0.000 1.119 67 R CA 1.346 57.408 56.100 -0.064 0.000 0.970 67 R CB 0.034 30.308 30.300 -0.043 0.000 0.864 67 R HN 0.073 nan 8.270 nan 0.000 0.440 68 N N 0.142 118.759 118.700 -0.138 0.000 2.214 68 N HA 0.002 4.877 4.740 0.225 0.000 0.214 68 N C 0.638 176.087 175.510 -0.102 0.000 1.132 68 N CA -0.157 52.822 53.050 -0.119 0.000 0.856 68 N CB 0.745 39.149 38.487 -0.139 0.000 1.020 68 N HN 0.274 nan 8.380 nan 0.000 0.509 69 K N 0.951 121.222 120.400 -0.213 0.000 2.211 69 K HA -0.107 4.348 4.320 0.225 0.000 0.204 69 K C 0.805 177.265 176.600 -0.234 0.000 1.047 69 K CA 1.263 57.322 56.287 -0.381 0.000 0.935 69 K CB 0.022 31.874 32.500 -1.080 0.000 0.728 69 K HN 0.288 nan 8.250 nan 0.000 0.452 70 E N 1.179 121.294 120.200 -0.142 0.000 2.474 70 E HA 0.041 4.527 4.350 0.225 0.000 0.195 70 E C -0.099 176.488 176.600 -0.022 0.000 1.039 70 E CA -0.286 56.068 56.400 -0.075 0.000 0.881 70 E CB 0.653 30.314 29.700 -0.065 0.000 0.970 70 E HN 0.202 nan 8.360 nan 0.000 0.486 71 S N 1.425 117.128 115.700 0.005 0.000 2.564 71 S HA 0.079 4.684 4.470 0.225 0.000 0.278 71 S C -1.840 172.790 174.600 0.051 0.000 1.333 71 S CA -1.498 56.721 58.200 0.032 0.000 1.048 71 S CB 0.878 64.107 63.200 0.048 0.000 0.900 71 S HN -0.165 nan 8.310 nan 0.000 0.505 72 P HA -0.060 nan 4.420 nan 0.000 0.225 72 P C 1.177 178.501 177.300 0.039 0.000 1.148 72 P CA 0.643 63.757 63.100 0.024 0.000 0.779 72 P CB -0.115 31.593 31.700 0.013 0.000 0.780 73 V N -6.093 113.866 119.914 0.076 0.000 3.461 73 V HA 0.069 4.324 4.120 0.225 0.000 0.267 73 V C 1.403 177.609 176.094 0.187 0.000 1.186 73 V CA 1.272 63.635 62.300 0.105 0.000 1.154 73 V CB -1.108 30.782 31.823 0.110 0.000 0.802 73 V HN 0.008 nan 8.190 nan 0.000 0.474 74 F N -0.081 119.878 119.950 0.016 0.000 2.767 74 F HA 0.608 5.192 4.527 0.095 0.000 0.329 74 F C 2.249 178.067 175.800 0.029 0.000 0.912 74 F CA 0.405 58.430 58.000 0.041 0.000 1.115 74 F CB 0.043 39.077 39.000 0.058 0.000 0.936 74 F HN 0.071 nan 8.300 nan 0.000 0.624 75 A N 1.626 124.494 122.820 0.080 0.000 1.954 75 A HA -0.231 4.224 4.320 0.225 0.000 0.222 75 A C -0.451 177.066 177.584 -0.113 0.000 1.199 75 A CA 2.596 54.636 52.037 0.005 0.000 0.657 75 A CB -2.191 16.805 19.000 -0.007 0.000 0.823 75 A HN 0.372 nan 8.150 nan 0.000 0.463 76 P HA -0.099 nan 4.420 nan 0.000 0.219 76 P C 1.030 178.148 177.300 -0.304 0.000 1.146 76 P CA 1.762 64.742 63.100 -0.200 0.000 0.808 76 P CB -0.133 31.473 31.700 -0.157 0.000 0.779 77 V N -6.217 113.432 119.914 -0.442 0.000 3.177 77 V HA 0.240 4.495 4.120 0.225 0.000 0.342 77 V C 0.053 175.998 176.094 -0.249 0.000 1.379 77 V CA -0.780 61.252 62.300 -0.446 0.000 1.191 77 V CB -1.551 29.870 31.823 -0.670 0.000 1.167 77 V HN -0.074 nan 8.190 nan 0.000 0.471 78 Y N 1.916 121.956 120.300 -0.433 0.000 2.539 78 Y HA 0.622 5.302 4.550 0.217 0.000 0.352 78 Y C -0.687 175.008 175.900 -0.342 0.000 1.004 78 Y CA -1.833 56.198 58.100 -0.115 0.000 1.278 78 Y CB 0.483 38.947 38.460 0.006 0.000 1.136 78 Y HN 0.287 nan 8.280 nan 0.000 0.528 79 F N 8.939 128.808 119.950 -0.136 0.000 2.584 79 F HA 0.307 4.964 4.527 0.216 0.000 0.328 79 F C -1.652 174.003 175.800 -0.241 0.000 1.407 79 F CA -1.959 55.964 58.000 -0.128 0.000 1.145 79 F CB 0.787 39.919 39.000 0.220 0.000 1.440 79 F HN 0.387 nan 8.300 nan 0.000 0.580 80 P HA -0.217 nan 4.420 nan 0.000 0.214 80 P C 1.206 178.525 177.300 0.032 0.000 1.163 80 P CA 1.813 64.785 63.100 -0.214 0.000 0.889 80 P CB 0.543 32.021 31.700 -0.369 0.000 0.790 81 E N 0.233 120.446 120.200 0.023 0.000 2.077 81 E HA -0.168 4.317 4.350 0.225 0.000 0.193 81 E C 2.006 178.689 176.600 0.139 0.000 0.989 81 E CA 1.231 57.711 56.400 0.134 0.000 0.800 81 E CB -0.556 29.184 29.700 0.067 0.000 0.746 81 E HN 0.372 nan 8.360 nan 0.000 0.452 82 E N 0.205 120.429 120.200 0.040 0.000 2.152 82 E HA -0.028 4.457 4.350 0.225 0.000 0.192 82 E C 1.988 178.475 176.600 -0.188 0.000 0.983 82 E CA 0.650 56.959 56.400 -0.151 0.000 0.818 82 E CB 0.013 29.497 29.700 -0.359 0.000 0.758 82 E HN 0.200 nan 8.360 nan 0.000 0.467 83 L N 0.269 121.419 121.223 -0.121 0.000 2.642 83 L HA 0.123 4.598 4.340 0.225 0.000 0.233 83 L C 0.678 177.542 176.870 -0.011 0.000 1.077 83 L CA -0.324 54.422 54.840 -0.158 0.000 0.879 83 L CB -0.206 41.441 42.059 -0.687 0.000 1.151 83 L HN 0.270 nan 8.230 nan 0.000 0.495 84 H N 1.044 120.105 119.070 -0.016 0.000 3.094 84 H HA 0.016 4.706 4.556 0.223 0.000 0.320 84 H C 0.080 175.409 175.328 0.001 0.000 1.000 84 H CA 0.252 56.349 56.048 0.082 0.000 1.413 84 H CB 0.808 30.611 29.762 0.068 0.000 1.405 84 H HN 0.114 nan 8.280 nan 0.000 0.586 85 R N 3.029 123.541 120.500 0.019 0.000 2.419 85 R HA 0.028 4.503 4.340 0.225 0.000 0.235 85 R C 2.095 178.352 176.300 -0.072 0.000 0.899 85 R CA 0.045 56.010 56.100 -0.225 0.000 1.048 85 R CB -0.045 29.952 30.300 -0.504 0.000 1.182 85 R HN 0.690 nan 8.270 nan 0.000 0.544 86 K N 1.471 121.929 120.400 0.097 0.000 2.020 86 K HA -0.128 4.327 4.320 0.225 0.000 0.212 86 K C 1.869 178.554 176.600 0.141 0.000 1.050 86 K CA 1.893 58.261 56.287 0.136 0.000 0.929 86 K CB -0.038 32.561 32.500 0.166 0.000 0.714 86 K HN 0.076 nan 8.250 nan 0.000 0.443 87 A N 0.850 123.763 122.820 0.156 0.000 1.908 87 A HA -0.131 4.324 4.320 0.225 0.000 0.218 87 A C 2.315 179.910 177.584 0.019 0.000 1.181 87 A CA 2.009 54.116 52.037 0.117 0.000 0.627 87 A CB -0.821 18.279 19.000 0.168 0.000 0.818 87 A HN 0.534 nan 8.150 nan 0.000 0.445 88 A N -0.464 122.321 122.820 -0.058 0.000 1.933 88 A HA -0.009 4.446 4.320 0.225 0.000 0.218 88 A C 2.147 179.702 177.584 -0.050 0.000 1.175 88 A CA 1.474 53.454 52.037 -0.094 0.000 0.628 88 A CB -0.536 18.341 19.000 -0.204 0.000 0.814 88 A HN 0.468 nan 8.150 nan 0.000 0.444 89 L N -0.825 120.381 121.223 -0.029 0.000 2.156 89 L HA -0.160 4.315 4.340 0.225 0.000 0.208 89 L C 2.534 179.288 176.870 -0.193 0.000 1.095 89 L CA 1.307 56.113 54.840 -0.057 0.000 0.770 89 L CB -0.452 41.606 42.059 -0.001 0.000 0.914 89 L HN 0.458 nan 8.230 nan 0.000 0.439 90 E N -0.496 119.614 120.200 -0.151 0.000 2.051 90 E HA -0.241 4.244 4.350 0.225 0.000 0.192 90 E C 2.283 178.629 176.600 -0.423 0.000 0.991 90 E CA 0.993 57.159 56.400 -0.389 0.000 0.799 90 E CB -0.021 29.696 29.700 0.028 0.000 0.748 90 E HN 0.427 nan 8.360 nan 0.000 0.449 91 Q N 0.784 120.480 119.800 -0.173 0.000 2.061 91 Q HA -0.188 4.287 4.340 0.225 0.000 0.204 91 Q C 1.797 177.725 176.000 -0.120 0.000 0.984 91 Q CA 1.290 57.023 55.803 -0.116 0.000 0.846 91 Q CB -0.294 28.409 28.738 -0.059 0.000 0.902 91 Q HN 0.313 nan 8.270 nan 0.000 0.421 92 D N 0.446 120.802 120.400 -0.073 0.000 2.117 92 D HA -0.083 4.692 4.640 0.225 0.000 0.197 92 D C 2.115 178.505 176.300 0.149 0.000 0.987 92 D CA 0.671 54.734 54.000 0.104 0.000 0.829 92 D CB -0.183 40.757 40.800 0.233 0.000 0.961 92 D HN 0.188 nan 8.370 nan 0.000 0.460 93 L N 0.526 121.629 121.223 -0.199 0.000 2.201 93 L HA -0.068 4.407 4.340 0.225 0.000 0.212 93 L C 2.387 179.052 176.870 -0.342 0.000 1.105 93 L CA 0.730 55.407 54.840 -0.270 0.000 0.775 93 L CB -0.322 41.230 42.059 -0.846 0.000 0.913 93 L HN -0.026 nan 8.230 nan 0.000 0.440 94 A N -0.335 122.141 122.820 -0.573 0.000 2.015 94 A HA -0.236 4.219 4.320 0.225 0.000 0.219 94 A C 2.080 179.676 177.584 0.020 0.000 1.163 94 A CA 1.264 53.173 52.037 -0.213 0.000 0.646 94 A CB -0.539 18.408 19.000 -0.088 0.000 0.806 94 A HN 0.439 nan 8.150 nan 0.000 0.448 95 F N -1.344 118.516 119.950 -0.150 0.000 2.179 95 F HA 0.021 4.683 4.527 0.225 0.000 0.292 95 F C 1.857 177.520 175.800 -0.229 0.000 1.089 95 F CA 1.073 58.933 58.000 -0.234 0.000 1.295 95 F CB -0.444 38.312 39.000 -0.406 0.000 1.041 95 F HN 0.323 nan 8.300 nan 0.000 0.487 96 W N -1.310 119.944 121.300 -0.076 0.000 2.436 96 W HA -0.121 4.674 4.660 0.225 0.000 0.284 96 W C 1.417 177.751 176.519 -0.308 0.000 1.225 96 W CA 1.038 58.246 57.345 -0.227 0.000 1.271 96 W CB -0.401 29.057 29.460 -0.004 0.000 1.114 96 W HN 0.039 nan 8.180 nan 0.000 0.559 97 Y N -0.513 119.871 120.300 0.142 0.000 2.500 97 Y HA 0.411 5.096 4.550 0.225 0.000 0.246 97 Y C 1.271 177.240 175.900 0.114 0.000 1.146 97 Y CA 0.264 58.448 58.100 0.140 0.000 1.230 97 Y CB 0.377 38.962 38.460 0.208 0.000 1.214 97 Y HN -0.086 nan 8.280 nan 0.000 0.526 98 G N 0.722 109.632 108.800 0.183 0.000 2.757 98 G HA2 -0.218 3.877 3.960 0.225 0.000 0.638 98 G HA3 -0.218 3.877 3.960 0.225 0.000 0.638 98 G C -2.111 172.943 174.900 0.256 0.000 1.344 98 G CA -0.645 44.541 45.100 0.144 0.000 0.855 98 G HN 0.029 nan 8.290 nan 0.000 0.537 99 P HA -0.063 nan 4.420 nan 0.000 0.217 99 P C 1.443 178.839 177.300 0.160 0.000 1.148 99 P CA 1.470 64.686 63.100 0.194 0.000 0.828 99 P CB -0.019 31.741 31.700 0.100 0.000 0.783 100 R N -0.599 119.965 120.500 0.106 0.000 2.702 100 R HA 0.083 4.558 4.340 0.225 0.000 0.314 100 R C 1.626 177.907 176.300 -0.032 0.000 1.152 100 R CA -0.273 55.816 56.100 -0.018 0.000 1.097 100 R CB -0.587 29.708 30.300 -0.008 0.000 1.343 100 R HN 0.417 nan 8.270 nan 0.000 0.575 101 W N 0.677 121.972 121.300 -0.008 0.000 2.308 101 W HA -0.237 4.557 4.660 0.223 0.000 0.301 101 W C 0.717 177.136 176.519 -0.166 0.000 1.220 101 W CA 0.706 58.017 57.345 -0.057 0.000 1.240 101 W CB -0.648 28.786 29.460 -0.042 0.000 1.142 101 W HN 0.146 nan 8.180 nan 0.000 0.521 102 Q N 1.088 120.325 119.800 -0.939 0.000 2.170 102 Q HA -0.166 4.310 4.340 0.225 0.000 0.203 102 Q C 1.902 177.686 176.000 -0.359 0.000 0.976 102 Q CA 1.966 57.260 55.803 -0.849 0.000 0.858 102 Q CB -0.359 27.773 28.738 -1.009 0.000 0.907 102 Q HN 0.612 nan 8.270 nan 0.000 0.433 103 E N -0.193 119.855 120.200 -0.253 0.000 2.371 103 E HA -0.066 4.419 4.350 0.225 0.000 0.194 103 E C 1.772 178.335 176.600 -0.061 0.000 1.012 103 E CA 0.818 57.142 56.400 -0.127 0.000 0.860 103 E CB 0.454 30.096 29.700 -0.096 0.000 0.811 103 E HN 0.250 nan 8.360 nan 0.000 0.502 104 V N -1.147 118.736 119.914 -0.052 0.000 3.604 104 V HA 0.221 4.476 4.120 0.225 0.000 0.277 104 V C 0.862 176.917 176.094 -0.066 0.000 1.399 104 V CA -0.521 61.780 62.300 0.002 0.000 1.034 104 V CB -0.506 31.375 31.823 0.097 0.000 0.824 104 V HN 0.111 nan 8.190 nan 0.000 0.439 105 I N 1.264 121.704 120.570 -0.217 0.000 2.692 105 I HA 0.439 4.744 4.170 0.225 0.000 0.284 105 I C -1.720 174.375 176.117 -0.038 0.000 1.159 105 I CA -1.538 59.529 61.300 -0.389 0.000 1.423 105 I CB 0.002 37.757 38.000 -0.408 0.000 1.380 105 I HN 0.057 nan 8.210 nan 0.000 0.580 106 P HA 0.114 nan 4.420 nan 0.000 0.277 106 P C -1.451 176.019 177.300 0.284 0.000 1.240 106 P CA 0.043 63.231 63.100 0.146 0.000 0.798 106 P CB 0.773 32.554 31.700 0.135 0.000 0.979 107 Y N 1.643 121.937 120.300 -0.011 0.000 2.609 107 Y HA 0.236 4.919 4.550 0.223 0.000 0.350 107 Y C -0.081 175.739 175.900 -0.134 0.000 1.050 107 Y CA -0.861 57.112 58.100 -0.212 0.000 1.290 107 Y CB 0.174 38.430 38.460 -0.340 0.000 1.094 107 Y HN 0.394 nan 8.280 nan 0.000 0.583 108 T N 2.130 116.593 114.554 -0.152 0.000 2.816 108 T HA 0.337 4.822 4.350 0.225 0.000 0.282 108 T C -1.971 172.544 174.700 -0.309 0.000 0.993 108 T CA -1.757 60.234 62.100 -0.182 0.000 0.994 108 T CB 1.707 70.529 68.868 -0.077 0.000 1.025 108 T HN 0.269 nan 8.240 nan 0.000 0.529 109 P HA -0.029 nan 4.420 nan 0.000 0.216 109 P C 1.603 178.799 177.300 -0.173 0.000 1.150 109 P CA 1.553 64.530 63.100 -0.204 0.000 0.837 109 P CB -0.283 31.342 31.700 -0.125 0.000 0.786 110 A N -1.410 121.335 122.820 -0.125 0.000 1.969 110 A HA -0.150 4.305 4.320 0.225 0.000 0.218 110 A C 2.134 179.677 177.584 -0.070 0.000 1.169 110 A CA 1.512 53.496 52.037 -0.090 0.000 0.635 110 A CB -1.304 17.651 19.000 -0.075 0.000 0.810 110 A HN 0.113 nan 8.150 nan 0.000 0.445 111 M N -0.972 118.568 119.600 -0.100 0.000 2.132 111 M HA -0.200 4.416 4.480 0.225 0.000 0.263 111 M C 2.375 178.633 176.300 -0.070 0.000 1.065 111 M CA 1.575 56.853 55.300 -0.038 0.000 1.122 111 M CB -0.386 32.220 32.600 0.011 0.000 1.365 111 M HN 0.474 nan 8.290 nan 0.000 0.411 112 Q N -0.319 119.287 119.800 -0.323 0.000 2.124 112 Q HA -0.185 4.290 4.340 0.225 0.000 0.202 112 Q C 2.087 178.036 176.000 -0.084 0.000 0.977 112 Q CA 1.326 56.945 55.803 -0.307 0.000 0.850 112 Q CB -0.276 28.166 28.738 -0.493 0.000 0.901 112 Q HN 0.438 nan 8.270 nan 0.000 0.429 113 R N -0.383 120.073 120.500 -0.072 0.000 2.096 113 R HA -0.202 4.273 4.340 0.225 0.000 0.235 113 R C 2.030 178.350 176.300 0.033 0.000 1.127 113 R CA 1.187 57.269 56.100 -0.030 0.000 0.968 113 R CB -0.176 30.093 30.300 -0.051 0.000 0.861 113 R HN 0.252 nan 8.270 nan 0.000 0.440 114 Y N 0.608 120.845 120.300 -0.106 0.000 2.133 114 Y HA -0.146 4.532 4.550 0.215 0.000 0.287 114 Y C 2.111 177.922 175.900 -0.148 0.000 1.134 114 Y CA 1.141 59.166 58.100 -0.125 0.000 1.133 114 Y CB -0.584 37.791 38.460 -0.141 0.000 0.987 114 Y HN -0.158 nan 8.280 nan 0.000 0.502 115 V N 0.790 120.746 119.914 0.070 0.000 2.332 115 V HA -0.338 3.917 4.120 0.225 0.000 0.248 115 V C 2.482 178.569 176.094 -0.012 0.000 1.055 115 V CA 2.355 64.629 62.300 -0.044 0.000 1.038 115 V CB -0.684 31.197 31.823 0.097 0.000 0.651 115 V HN 0.322 nan 8.190 nan 0.000 0.450 116 K N 0.102 120.540 120.400 0.063 0.000 2.032 116 K HA -0.275 4.180 4.320 0.225 0.000 0.209 116 K C 2.353 178.973 176.600 0.033 0.000 1.048 116 K CA 1.892 58.225 56.287 0.076 0.000 0.927 116 K CB -0.142 32.382 32.500 0.040 0.000 0.712 116 K HN 0.230 nan 8.250 nan 0.000 0.441 117 R N 1.141 121.640 120.500 -0.001 0.000 2.081 117 R HA -0.028 4.447 4.340 0.225 0.000 0.235 117 R C 2.146 178.375 176.300 -0.119 0.000 1.131 117 R CA 1.355 57.437 56.100 -0.030 0.000 0.960 117 R CB -0.681 29.608 30.300 -0.020 0.000 0.856 117 R HN 0.286 nan 8.270 nan 0.000 0.436 118 L N -0.389 120.700 121.223 -0.224 0.000 2.042 118 L HA -0.234 4.242 4.340 0.225 0.000 0.210 118 L C 2.417 179.132 176.870 -0.259 0.000 1.076 118 L CA 1.510 56.123 54.840 -0.378 0.000 0.749 118 L CB -0.621 41.160 42.059 -0.463 0.000 0.893 118 L HN 0.369 nan 8.230 nan 0.000 0.432 119 H N -0.112 118.905 119.070 -0.089 0.000 2.389 119 H HA -0.101 4.591 4.556 0.228 0.000 0.299 119 H C 2.176 177.477 175.328 -0.045 0.000 1.081 119 H CA 1.199 57.210 56.048 -0.062 0.000 1.345 119 H CB 0.034 29.770 29.762 -0.043 0.000 1.393 119 H HN 0.458 nan 8.280 nan 0.000 0.520 120 E N 0.179 120.425 120.200 0.076 0.000 2.077 120 E HA -0.106 4.379 4.350 0.225 0.000 0.193 120 E C 2.409 179.027 176.600 0.030 0.000 0.989 120 E CA 1.060 57.486 56.400 0.044 0.000 0.800 120 E CB 0.092 29.811 29.700 0.032 0.000 0.746 120 E HN 0.118 nan 8.360 nan 0.000 0.452 121 V N 0.829 120.751 119.914 0.013 0.000 2.270 121 V HA -0.186 4.069 4.120 0.225 0.000 0.245 121 V C 2.374 178.479 176.094 0.018 0.000 1.043 121 V CA 2.052 64.370 62.300 0.030 0.000 1.014 121 V CB -0.922 30.932 31.823 0.051 0.000 0.645 121 V HN 0.423 nan 8.190 nan 0.000 0.447 122 G N -0.538 108.256 108.800 -0.011 0.000 2.448 122 G HA2 -0.203 3.893 3.960 0.225 0.000 0.219 122 G HA3 -0.203 3.893 3.960 0.225 0.000 0.219 122 G C 1.744 176.644 174.900 -0.000 0.000 1.127 122 G CA 0.543 45.629 45.100 -0.022 0.000 0.766 122 G HN 0.474 nan 8.290 nan 0.000 0.552 123 R N -0.659 119.854 120.500 0.021 0.000 2.206 123 R HA 0.100 4.575 4.340 0.225 0.000 0.198 123 R C 2.312 178.619 176.300 0.012 0.000 0.986 123 R CA 1.424 57.533 56.100 0.015 0.000 1.029 123 R CB 0.183 30.494 30.300 0.018 0.000 0.966 123 R HN 0.471 nan 8.270 nan 0.000 0.487 124 T N -3.176 111.389 114.554 0.019 0.000 2.969 124 T HA 0.190 4.675 4.350 0.225 0.000 0.258 124 T C 0.592 175.307 174.700 0.025 0.000 0.962 124 T CA -0.284 61.827 62.100 0.019 0.000 0.903 124 T CB 0.533 69.412 68.868 0.018 0.000 1.177 124 T HN 0.038 nan 8.240 nan 0.000 0.511 125 E N 1.637 121.856 120.200 0.033 0.000 4.170 125 E HA 0.249 4.735 4.350 0.225 0.000 0.215 125 E C -2.353 174.282 176.600 0.057 0.000 1.119 125 E CA -1.761 54.666 56.400 0.045 0.000 1.396 125 E CB 1.431 31.163 29.700 0.053 0.000 1.182 125 E HN 0.243 nan 8.360 nan 0.000 0.438 126 P HA -0.293 nan 4.420 nan 0.000 0.217 126 P C 1.388 178.749 177.300 0.102 0.000 1.148 126 P CA 1.268 64.399 63.100 0.052 0.000 0.834 126 P CB 0.140 31.860 31.700 0.034 0.000 0.783 127 E N 0.114 120.370 120.200 0.094 0.000 2.401 127 E HA -0.147 4.338 4.350 0.225 0.000 0.199 127 E C 1.439 178.116 176.600 0.130 0.000 1.023 127 E CA 1.042 57.507 56.400 0.108 0.000 0.859 127 E CB -0.986 28.757 29.700 0.072 0.000 0.780 127 E HN 0.342 nan 8.360 nan 0.000 0.523 128 L N 0.167 121.471 121.223 0.134 0.000 2.607 128 L HA 0.113 4.588 4.340 0.225 0.000 0.228 128 L C 2.133 179.141 176.870 0.230 0.000 1.123 128 L CA -0.249 54.683 54.840 0.152 0.000 0.890 128 L CB -0.116 42.022 42.059 0.132 0.000 1.103 128 L HN 0.055 nan 8.230 nan 0.000 0.468 129 L N 0.111 121.482 121.223 0.246 0.000 2.127 129 L HA -0.163 4.312 4.340 0.225 0.000 0.211 129 L C 2.386 179.537 176.870 0.469 0.000 1.089 129 L CA 1.458 56.470 54.840 0.288 0.000 0.757 129 L CB -0.378 41.724 42.059 0.072 0.000 0.899 129 L HN 0.071 nan 8.230 nan 0.000 0.434 130 V N -0.450 119.766 119.914 0.503 0.000 2.568 130 V HA -0.275 3.980 4.120 0.225 0.000 0.253 130 V C 2.525 178.848 176.094 0.381 0.000 1.072 130 V CA 1.716 64.299 62.300 0.471 0.000 1.084 130 V CB -0.497 31.472 31.823 0.243 0.000 0.676 130 V HN 0.567 nan 8.190 nan 0.000 0.469 131 A N -1.325 121.648 122.820 0.255 0.000 1.930 131 A HA -0.215 4.241 4.320 0.225 0.000 0.217 131 A C 2.094 179.767 177.584 0.149 0.000 1.175 131 A CA 1.761 53.892 52.037 0.157 0.000 0.627 131 A CB -0.790 18.211 19.000 0.002 0.000 0.815 131 A HN 0.748 nan 8.150 nan 0.000 0.443 132 H N -0.766 118.449 119.070 0.242 0.000 2.403 132 H HA 0.097 4.773 4.556 0.200 0.000 0.298 132 H C 2.535 177.964 175.328 0.169 0.000 1.059 132 H CA 1.194 57.340 56.048 0.164 0.000 1.363 132 H CB -0.243 29.580 29.762 0.101 0.000 1.410 132 H HN 0.530 nan 8.280 nan 0.000 0.528 133 A N 0.885 123.971 122.820 0.443 0.000 1.930 133 A HA -0.209 4.246 4.320 0.225 0.000 0.217 133 A C 2.275 180.154 177.584 0.492 0.000 1.175 133 A CA 1.382 53.741 52.037 0.536 0.000 0.627 133 A CB -0.931 18.615 19.000 0.910 0.000 0.815 133 A HN 0.478 nan 8.150 nan 0.000 0.443 134 Y N 1.200 121.724 120.300 0.375 0.000 2.089 134 Y HA -0.193 4.488 4.550 0.219 0.000 0.282 134 Y C 2.571 178.576 175.900 0.175 0.000 1.139 134 Y CA 2.489 60.772 58.100 0.304 0.000 1.123 134 Y CB -0.908 37.720 38.460 0.280 0.000 0.980 134 Y HN 0.267 nan 8.280 nan 0.000 0.493 135 T N 1.609 116.174 114.554 0.018 0.000 2.684 135 T HA -0.169 4.316 4.350 0.225 0.000 0.267 135 T C 1.965 176.536 174.700 -0.214 0.000 1.036 135 T CA 1.726 63.700 62.100 -0.210 0.000 1.148 135 T CB -0.167 68.617 68.868 -0.141 0.000 0.863 135 T HN 0.282 nan 8.240 nan 0.000 0.436 136 R N -0.283 120.149 120.500 -0.113 0.000 2.051 136 R HA 0.037 4.512 4.340 0.225 0.000 0.225 136 R C 2.400 178.712 176.300 0.021 0.000 1.155 136 R CA 1.229 57.265 56.100 -0.107 0.000 0.945 136 R CB -0.857 29.250 30.300 -0.321 0.000 0.840 136 R HN 0.422 nan 8.270 nan 0.000 0.432 137 Y N 1.535 121.913 120.300 0.131 0.000 2.114 137 Y HA -0.128 4.549 4.550 0.212 0.000 0.284 137 Y C 2.472 178.273 175.900 -0.164 0.000 1.143 137 Y CA 1.061 59.183 58.100 0.037 0.000 1.135 137 Y CB -0.866 37.585 38.460 -0.015 0.000 0.980 137 Y HN -0.024 nan 8.280 nan 0.000 0.499 138 L N -1.019 120.150 121.223 -0.091 0.000 2.141 138 L HA -0.135 4.340 4.340 0.225 0.000 0.209 138 L C 2.534 179.327 176.870 -0.128 0.000 1.094 138 L CA 1.233 55.964 54.840 -0.183 0.000 0.763 138 L CB -1.213 40.713 42.059 -0.222 0.000 0.908 138 L HN 0.362 nan 8.230 nan 0.000 0.437 139 G N 0.045 108.776 108.800 -0.115 0.000 2.404 139 G HA2 -0.217 3.878 3.960 0.225 0.000 0.215 139 G HA3 -0.217 3.878 3.960 0.225 0.000 0.215 139 G C 1.143 176.089 174.900 0.076 0.000 1.174 139 G CA 0.694 45.786 45.100 -0.013 0.000 0.780 139 G HN 0.335 nan 8.290 nan 0.000 0.537 140 D N 0.405 120.878 120.400 0.121 0.000 2.144 140 D HA -0.089 4.686 4.640 0.225 0.000 0.199 140 D C 2.405 178.778 176.300 0.121 0.000 0.984 140 D CA 0.549 54.664 54.000 0.192 0.000 0.834 140 D CB -0.220 40.735 40.800 0.258 0.000 0.955 140 D HN 0.226 nan 8.370 nan 0.000 0.465 141 L N 1.166 122.354 121.223 -0.059 0.000 2.027 141 L HA -0.118 4.357 4.340 0.225 0.000 0.206 141 L C 2.275 179.096 176.870 -0.081 0.000 1.074 141 L CA 1.581 56.263 54.840 -0.263 0.000 0.745 141 L CB -0.534 41.225 42.059 -0.501 0.000 0.898 141 L HN -0.160 nan 8.230 nan 0.000 0.433 142 S N -0.724 114.957 115.700 -0.031 0.000 2.371 142 S HA -0.007 4.599 4.470 0.225 0.000 0.224 142 S C 1.638 176.280 174.600 0.069 0.000 1.029 142 S CA 1.026 59.236 58.200 0.015 0.000 0.978 142 S CB -0.577 62.635 63.200 0.020 0.000 0.833 142 S HN 0.619 nan 8.310 nan 0.000 0.466 143 G N 0.273 109.142 108.800 0.115 0.000 3.088 143 G HA2 0.343 4.438 3.960 0.225 0.000 0.217 143 G HA3 0.343 4.438 3.960 0.225 0.000 0.217 143 G C 1.150 176.168 174.900 0.198 0.000 1.159 143 G CA 0.396 45.589 45.100 0.155 0.000 0.760 143 G HN 0.502 nan 8.290 nan 0.000 0.550 144 G N 0.972 109.902 108.800 0.217 0.000 2.418 144 G HA2 -0.204 3.891 3.960 0.225 0.000 0.217 144 G HA3 -0.204 3.891 3.960 0.225 0.000 0.217 144 G C 1.696 176.764 174.900 0.280 0.000 1.158 144 G CA 1.034 46.338 45.100 0.341 0.000 0.771 144 G HN 0.409 nan 8.290 nan 0.000 0.545 145 Q N 0.109 120.010 119.800 0.169 0.000 2.050 145 Q HA -0.082 4.394 4.340 0.225 0.000 0.202 145 Q C 3.001 179.052 176.000 0.085 0.000 0.980 145 Q CA 1.839 57.707 55.803 0.108 0.000 0.840 145 Q CB -0.856 27.927 28.738 0.074 0.000 0.898 145 Q HN 0.531 nan 8.270 nan 0.000 0.424 146 V N -1.995 117.980 119.914 0.102 0.000 2.358 146 V HA -0.164 4.091 4.120 0.225 0.000 0.246 146 V C 1.948 178.120 176.094 0.130 0.000 1.047 146 V CA 1.499 63.857 62.300 0.097 0.000 1.035 146 V CB -0.851 31.034 31.823 0.104 0.000 0.658 146 V HN 0.297 nan 8.190 nan 0.000 0.452 147 L N 0.044 121.372 121.223 0.175 0.000 2.141 147 L HA -0.107 4.368 4.340 0.225 0.000 0.209 147 L C 2.845 179.787 176.870 0.121 0.000 1.094 147 L CA 2.256 57.249 54.840 0.255 0.000 0.763 147 L CB -0.670 41.554 42.059 0.276 0.000 0.908 147 L HN 0.388 nan 8.230 nan 0.000 0.437 148 K N 0.983 121.295 120.400 -0.147 0.000 2.031 148 K HA -0.207 4.248 4.320 0.225 0.000 0.205 148 K C 2.245 178.711 176.600 -0.223 0.000 1.049 148 K CA 1.205 57.203 56.287 -0.483 0.000 0.939 148 K CB 0.019 32.267 32.500 -0.419 0.000 0.717 148 K HN 0.053 nan 8.250 nan 0.000 0.438 149 K N 0.943 121.284 120.400 -0.098 0.000 2.059 149 K HA -0.198 4.257 4.320 0.225 0.000 0.212 149 K C 2.013 178.550 176.600 -0.104 0.000 1.050 149 K CA 2.027 58.269 56.287 -0.075 0.000 0.927 149 K CB -0.217 32.266 32.500 -0.028 0.000 0.714 149 K HN 0.212 nan 8.250 nan 0.000 0.447 150 I N 0.647 121.164 120.570 -0.089 0.000 2.202 150 I HA -0.253 4.052 4.170 0.225 0.000 0.242 150 I C 2.583 178.511 176.117 -0.315 0.000 1.091 150 I CA 1.127 62.326 61.300 -0.169 0.000 1.368 150 I CB -0.506 37.417 38.000 -0.127 0.000 1.058 150 I HN 0.284 nan 8.210 nan 0.000 0.410 151 A N 1.493 124.103 122.820 -0.349 0.000 1.851 151 A HA -0.300 4.156 4.320 0.225 0.000 0.216 151 A C 2.347 179.697 177.584 -0.389 0.000 1.195 151 A CA 2.235 53.982 52.037 -0.484 0.000 0.622 151 A CB -1.104 17.608 19.000 -0.481 0.000 0.831 151 A HN 0.637 nan 8.150 nan 0.000 0.444 152 Q N -1.313 118.318 119.800 -0.281 0.000 2.135 152 Q HA -0.195 4.280 4.340 0.225 0.000 0.204 152 Q C 1.406 177.317 176.000 -0.148 0.000 0.981 152 Q CA 1.552 57.246 55.803 -0.182 0.000 0.856 152 Q CB -0.326 28.333 28.738 -0.131 0.000 0.902 152 Q HN 0.395 nan 8.270 nan 0.000 0.425 153 K N 0.127 120.434 120.400 -0.155 0.000 2.432 153 K HA 0.123 4.578 4.320 0.225 0.000 0.196 153 K C 1.548 178.066 176.600 -0.137 0.000 1.038 153 K CA 0.951 57.164 56.287 -0.124 0.000 0.986 153 K CB 0.342 32.776 32.500 -0.110 0.000 0.782 153 K HN 0.392 nan 8.250 nan 0.000 0.485 154 A N 0.187 122.894 122.820 -0.188 0.000 2.108 154 A HA 0.171 4.627 4.320 0.225 0.000 0.206 154 A C 1.951 179.438 177.584 -0.161 0.000 1.212 154 A CA -0.029 51.894 52.037 -0.190 0.000 0.843 154 A CB -0.033 18.803 19.000 -0.273 0.000 0.902 154 A HN 0.103 nan 8.150 nan 0.000 0.477 155 L N -0.558 120.559 121.223 -0.176 0.000 2.313 155 L HA -0.037 4.438 4.340 0.225 0.000 0.214 155 L C 0.830 177.691 176.870 -0.015 0.000 1.119 155 L CA 0.923 55.708 54.840 -0.092 0.000 0.809 155 L CB -0.490 41.516 42.059 -0.088 0.000 0.933 155 L HN 0.512 nan 8.230 nan 0.000 0.449 156 D N 1.136 121.511 120.400 -0.043 0.000 2.692 156 D HA -0.190 4.586 4.640 0.225 0.000 0.233 156 D C 0.209 176.514 176.300 0.008 0.000 1.172 156 D CA 0.367 54.353 54.000 -0.024 0.000 0.636 156 D CB -0.817 39.968 40.800 -0.025 0.000 1.028 156 D HN 0.362 nan 8.370 nan 0.000 0.419 157 L N -2.470 118.768 121.223 0.024 0.000 2.472 157 L HA 0.647 5.122 4.340 0.225 0.000 0.260 157 L C -1.346 175.533 176.870 0.016 0.000 1.209 157 L CA -1.494 53.378 54.840 0.054 0.000 0.817 157 L CB -0.317 41.787 42.059 0.075 0.000 1.106 157 L HN -0.074 nan 8.230 nan 0.000 0.479 158 P HA 0.111 nan 4.420 nan 0.000 0.275 158 P C -0.508 176.773 177.300 -0.031 0.000 1.228 158 P CA -0.441 62.666 63.100 0.012 0.000 0.786 158 P CB 1.126 32.850 31.700 0.041 0.000 0.927 159 S N 0.933 116.610 115.700 -0.038 0.000 4.053 159 S HA 0.041 4.646 4.470 0.225 0.000 0.184 159 S C 1.254 175.814 174.600 -0.067 0.000 1.324 159 S CA -0.075 58.090 58.200 -0.060 0.000 0.956 159 S CB -1.132 62.042 63.200 -0.044 0.000 1.503 159 S HN 0.562 nan 8.310 nan 0.000 0.440 160 S N 0.357 115.998 115.700 -0.098 0.000 2.557 160 S HA 0.360 4.965 4.470 0.225 0.000 0.223 160 S C 1.396 175.902 174.600 -0.157 0.000 0.969 160 S CA 0.023 58.168 58.200 -0.093 0.000 0.927 160 S CB 0.005 63.194 63.200 -0.019 0.000 0.806 160 S HN 0.824 nan 8.310 nan 0.000 0.489 161 G N 0.820 109.508 108.800 -0.186 0.000 2.225 161 G HA2 -0.238 3.857 3.960 0.225 0.000 0.267 161 G HA3 -0.238 3.857 3.960 0.225 0.000 0.267 161 G C -0.258 174.491 174.900 -0.251 0.000 1.024 161 G CA 0.567 45.559 45.100 -0.180 0.000 0.784 161 G HN 0.648 nan 8.290 nan 0.000 0.507 162 E N -2.692 117.230 120.200 -0.463 0.000 2.449 162 E HA 0.599 5.084 4.350 0.225 0.000 0.278 162 E C 0.869 176.861 176.600 -1.014 0.000 0.992 162 E CA -0.596 55.455 56.400 -0.582 0.000 0.807 162 E CB 1.427 30.818 29.700 -0.515 0.000 1.350 162 E HN 1.188 nan 8.360 nan 0.000 0.462 163 G N 0.083 108.495 108.800 -0.646 0.000 2.259 163 G HA2 -0.234 3.861 3.960 0.225 0.000 0.217 163 G HA3 -0.234 3.861 3.960 0.225 0.000 0.217 163 G C 0.394 175.501 174.900 0.345 0.000 1.001 163 G CA 0.079 44.954 45.100 -0.375 0.000 0.627 163 G HN 0.333 nan 8.290 nan 0.000 0.501 164 L N 0.750 122.097 121.223 0.207 0.000 3.289 164 L HA 0.562 5.037 4.340 0.225 0.000 0.291 164 L C 2.283 179.346 176.870 0.322 0.000 1.279 164 L CA 0.419 55.536 54.840 0.461 0.000 1.025 164 L CB 0.575 42.865 42.059 0.385 0.000 1.413 164 L HN 0.273 nan 8.230 nan 0.000 0.593 165 A N 0.474 123.378 122.820 0.140 0.000 1.978 165 A HA -0.252 4.203 4.320 0.225 0.000 0.220 165 A C 1.976 179.515 177.584 -0.076 0.000 1.170 165 A CA 1.399 53.442 52.037 0.009 0.000 0.636 165 A CB -0.503 18.470 19.000 -0.045 0.000 0.810 165 A HN 0.502 nan 8.150 nan 0.000 0.448 166 F N -0.065 119.762 119.950 -0.204 0.000 2.192 166 F HA -0.182 4.477 4.527 0.221 0.000 0.301 166 F C 1.383 176.807 175.800 -0.626 0.000 1.079 166 F CA 1.417 59.118 58.000 -0.497 0.000 1.303 166 F CB -0.366 38.276 39.000 -0.597 0.000 1.024 166 F HN 0.214 nan 8.300 nan 0.000 0.494 167 F N -0.043 119.800 119.950 -0.179 0.000 2.811 167 F HA 0.119 4.782 4.527 0.228 0.000 0.301 167 F C 0.701 176.394 175.800 -0.178 0.000 1.151 167 F CA 0.450 58.341 58.000 -0.181 0.000 1.412 167 F CB -0.634 38.416 39.000 0.083 0.000 1.113 167 F HN -0.290 nan 8.300 nan 0.000 0.579 168 T N 0.234 114.680 114.554 -0.180 0.000 2.809 168 T HA 0.358 4.843 4.350 0.225 0.000 0.284 168 T C -0.842 173.674 174.700 -0.307 0.000 0.992 168 T CA -0.328 61.704 62.100 -0.112 0.000 0.957 168 T CB 0.712 69.548 68.868 -0.055 0.000 0.942 168 T HN -0.241 nan 8.240 nan 0.000 0.439 169 F N 5.486 125.307 119.950 -0.215 0.000 2.309 169 F HA 0.298 4.959 4.527 0.223 0.000 0.366 169 F C -1.011 174.666 175.800 -0.205 0.000 1.104 169 F CA -2.314 55.527 58.000 -0.265 0.000 1.179 169 F CB 1.243 40.053 39.000 -0.318 0.000 1.437 169 F HN 0.409 nan 8.300 nan 0.000 0.528 170 P HA -0.146 nan 4.420 nan 0.000 0.222 170 P C 0.136 177.410 177.300 -0.042 0.000 1.147 170 P CA 1.343 64.410 63.100 -0.055 0.000 0.790 170 P CB 0.235 31.891 31.700 -0.074 0.000 0.780 171 N N -0.526 118.142 118.700 -0.052 0.000 2.314 171 N HA 0.202 5.077 4.740 0.225 0.000 0.200 171 N C 0.132 175.585 175.510 -0.095 0.000 1.135 171 N CA -0.158 52.863 53.050 -0.049 0.000 0.835 171 N CB 0.082 38.554 38.487 -0.024 0.000 0.989 171 N HN 0.194 nan 8.380 nan 0.000 0.478 172 I N 0.628 121.126 120.570 -0.120 0.000 2.411 172 I HA 0.264 4.570 4.170 0.225 0.000 0.284 172 I C 0.710 176.780 176.117 -0.079 0.000 1.012 172 I CA -0.435 60.760 61.300 -0.175 0.000 1.119 172 I CB 1.720 39.501 38.000 -0.365 0.000 1.261 172 I HN 0.013 nan 8.210 nan 0.000 0.448 173 A N 4.018 126.815 122.820 -0.038 0.000 1.968 173 A HA 0.011 4.466 4.320 0.225 0.000 0.217 173 A C 1.108 178.685 177.584 -0.011 0.000 1.169 173 A CA 0.939 52.966 52.037 -0.016 0.000 0.638 173 A CB 0.099 19.099 19.000 -0.001 0.000 0.812 173 A HN 0.556 nan 8.150 nan 0.000 0.446 174 S N -1.980 113.716 115.700 -0.007 0.000 2.776 174 S HA 0.548 5.154 4.470 0.225 0.000 0.284 174 S C 0.626 175.230 174.600 0.006 0.000 1.160 174 S CA 0.044 58.244 58.200 0.001 0.000 1.051 174 S CB 1.249 64.455 63.200 0.011 0.000 1.037 174 S HN 0.784 nan 8.310 nan 0.000 0.485 175 A N 4.107 126.915 122.820 -0.019 0.000 1.940 175 A HA -0.014 4.441 4.320 0.225 0.000 0.219 175 A C 2.048 179.641 177.584 0.015 0.000 1.176 175 A CA 2.477 54.497 52.037 -0.029 0.000 0.631 175 A CB -1.404 17.561 19.000 -0.060 0.000 0.814 175 A HN 0.803 nan 8.150 nan 0.000 0.446 176 T N 0.042 114.601 114.554 0.008 0.000 2.652 176 T HA -0.149 4.336 4.350 0.225 0.000 0.267 176 T C 2.005 176.709 174.700 0.007 0.000 1.039 176 T CA 1.952 64.056 62.100 0.007 0.000 1.153 176 T CB -0.224 68.646 68.868 0.004 0.000 0.863 176 T HN 0.450 nan 8.240 nan 0.000 0.428 177 K N 0.739 121.149 120.400 0.015 0.000 2.057 177 K HA 0.057 4.512 4.320 0.225 0.000 0.207 177 K C 1.780 178.372 176.600 -0.013 0.000 1.049 177 K CA 0.951 57.241 56.287 0.005 0.000 0.931 177 K CB -0.672 31.838 32.500 0.018 0.000 0.714 177 K HN 0.303 nan 8.250 nan 0.000 0.440 178 F N 1.808 121.689 119.950 -0.115 0.000 2.146 178 F HA -0.160 4.500 4.527 0.221 0.000 0.298 178 F C 1.589 177.303 175.800 -0.143 0.000 1.096 178 F CA 1.543 59.438 58.000 -0.175 0.000 1.275 178 F CB 0.073 38.930 39.000 -0.239 0.000 1.008 178 F HN -0.111 nan 8.300 nan 0.000 0.480 179 K N -0.210 120.163 120.400 -0.045 0.000 2.147 179 K HA -0.204 4.251 4.320 0.225 0.000 0.205 179 K C 2.036 178.584 176.600 -0.086 0.000 1.049 179 K CA 1.697 57.946 56.287 -0.063 0.000 0.936 179 K CB -0.269 32.231 32.500 0.001 0.000 0.722 179 K HN 0.468 nan 8.250 nan 0.000 0.446 180 Q N 0.445 120.191 119.800 -0.091 0.000 2.079 180 Q HA -0.137 4.338 4.340 0.225 0.000 0.200 180 Q C 2.173 178.098 176.000 -0.125 0.000 0.974 180 Q CA 0.924 56.683 55.803 -0.074 0.000 0.840 180 Q CB -0.116 28.590 28.738 -0.052 0.000 0.898 180 Q HN 0.182 nan 8.270 nan 0.000 0.430 181 L N -0.416 120.668 121.223 -0.231 0.000 2.056 181 L HA -0.175 4.300 4.340 0.225 0.000 0.207 181 L C 2.116 178.787 176.870 -0.331 0.000 1.078 181 L CA 1.746 56.414 54.840 -0.288 0.000 0.749 181 L CB -0.722 41.092 42.059 -0.409 0.000 0.901 181 L HN 0.145 nan 8.230 nan 0.000 0.433 182 Y N 0.280 120.187 120.300 -0.656 0.000 2.224 182 Y HA -0.213 4.466 4.550 0.216 0.000 0.289 182 Y C 2.679 178.482 175.900 -0.162 0.000 1.146 182 Y CA 1.789 59.601 58.100 -0.479 0.000 1.182 182 Y CB -0.036 38.095 38.460 -0.548 0.000 0.983 182 Y HN 0.158 nan 8.280 nan 0.000 0.524 183 R N -1.092 119.420 120.500 0.020 0.000 2.075 183 R HA -0.164 4.311 4.340 0.225 0.000 0.232 183 R C 2.660 178.930 176.300 -0.049 0.000 1.126 183 R CA 1.339 57.457 56.100 0.031 0.000 0.963 183 R CB -0.697 29.632 30.300 0.047 0.000 0.858 183 R HN 0.264 nan 8.270 nan 0.000 0.435 184 S N 0.561 116.218 115.700 -0.072 0.000 2.370 184 S HA -0.134 4.472 4.470 0.225 0.000 0.226 184 S C 2.000 176.549 174.600 -0.084 0.000 1.033 184 S CA 1.078 59.238 58.200 -0.067 0.000 1.011 184 S CB -0.001 63.161 63.200 -0.062 0.000 0.852 184 S HN 0.179 nan 8.310 nan 0.000 0.457 185 R N 0.585 121.012 120.500 -0.121 0.000 2.092 185 R HA 0.091 4.566 4.340 0.225 0.000 0.231 185 R C 2.397 178.591 176.300 -0.176 0.000 1.119 185 R CA 1.309 57.327 56.100 -0.137 0.000 0.970 185 R CB -0.981 29.239 30.300 -0.132 0.000 0.864 185 R HN 0.532 nan 8.270 nan 0.000 0.440 186 M N 0.836 120.309 119.600 -0.211 0.000 2.117 186 M HA -0.140 4.475 4.480 0.225 0.000 0.262 186 M C 1.265 177.506 176.300 -0.099 0.000 1.065 186 M CA 1.414 56.615 55.300 -0.163 0.000 1.114 186 M CB -0.318 32.218 32.600 -0.106 0.000 1.361 186 M HN 0.043 nan 8.290 nan 0.000 0.408 187 N N 0.104 118.757 118.700 -0.079 0.000 2.512 187 N HA -0.068 4.807 4.740 0.225 0.000 0.183 187 N C 1.662 177.141 175.510 -0.052 0.000 1.073 187 N CA 1.413 54.429 53.050 -0.056 0.000 0.911 187 N CB -0.292 38.168 38.487 -0.044 0.000 0.964 187 N HN 0.402 nan 8.380 nan 0.000 0.447 188 S N -0.227 115.435 115.700 -0.063 0.000 2.501 188 S HA 0.115 4.721 4.470 0.225 0.000 0.220 188 S C 0.813 175.383 174.600 -0.050 0.000 0.997 188 S CA -0.302 57.866 58.200 -0.053 0.000 0.919 188 S CB -0.181 62.985 63.200 -0.057 0.000 0.778 188 S HN 0.107 nan 8.310 nan 0.000 0.523 189 L N 2.411 123.599 121.223 -0.059 0.000 2.499 189 L HA 0.233 4.708 4.340 0.225 0.000 0.273 189 L C 0.277 177.129 176.870 -0.029 0.000 1.195 189 L CA 0.254 55.066 54.840 -0.047 0.000 0.882 189 L CB 0.305 42.334 42.059 -0.050 0.000 1.133 189 L HN 0.320 nan 8.230 nan 0.000 0.483 190 E N 5.706 125.895 120.200 -0.019 0.000 2.134 190 E HA 0.521 5.006 4.350 0.225 0.000 0.278 190 E C -0.626 175.972 176.600 -0.003 0.000 0.959 190 E CA -0.377 56.016 56.400 -0.012 0.000 0.783 190 E CB 1.488 31.182 29.700 -0.010 0.000 1.095 190 E HN 0.466 nan 8.360 nan 0.000 0.399 191 M N -0.368 119.230 119.600 -0.003 0.000 2.520 191 M HA 0.414 5.029 4.480 0.225 0.000 0.283 191 M C -0.236 176.064 176.300 0.001 0.000 1.237 191 M CA -1.147 54.155 55.300 0.003 0.000 0.885 191 M CB 1.688 34.292 32.600 0.007 0.000 1.727 191 M HN 0.281 nan 8.290 nan 0.000 0.468 192 T N -1.782 112.775 114.554 0.004 0.000 2.860 192 T HA 0.343 4.828 4.350 0.225 0.000 0.299 192 T C -2.167 172.534 174.700 0.001 0.000 1.045 192 T CA -1.001 61.100 62.100 0.002 0.000 1.071 192 T CB 0.322 69.193 68.868 0.004 0.000 0.985 192 T HN 0.546 nan 8.240 nan 0.000 0.537 193 P HA -0.074 nan 4.420 nan 0.000 0.216 193 P C 1.656 178.956 177.300 -0.000 0.000 1.150 193 P CA 1.524 64.622 63.100 -0.003 0.000 0.843 193 P CB -0.273 31.425 31.700 -0.003 0.000 0.787 194 A N -0.759 122.062 122.820 0.002 0.000 1.877 194 A HA -0.164 4.291 4.320 0.225 0.000 0.216 194 A C 2.326 179.915 177.584 0.008 0.000 1.186 194 A CA 1.867 53.907 52.037 0.005 0.000 0.620 194 A CB -1.649 17.355 19.000 0.006 0.000 0.822 194 A HN 0.030 nan 8.150 nan 0.000 0.443 195 V N 0.068 119.987 119.914 0.010 0.000 2.307 195 V HA -0.243 4.013 4.120 0.225 0.000 0.245 195 V C 2.640 178.741 176.094 0.012 0.000 1.045 195 V CA 2.201 64.510 62.300 0.015 0.000 1.024 195 V CB -0.829 31.005 31.823 0.019 0.000 0.651 195 V HN 0.671 nan 8.190 nan 0.000 0.449 196 R N -0.138 120.365 120.500 0.004 0.000 2.103 196 R HA -0.239 4.236 4.340 0.225 0.000 0.242 196 R C 2.350 178.646 176.300 -0.006 0.000 1.142 196 R CA 2.052 58.150 56.100 -0.004 0.000 0.960 196 R CB -0.214 30.080 30.300 -0.010 0.000 0.858 196 R HN 0.604 nan 8.270 nan 0.000 0.439 197 Q N -0.510 119.288 119.800 -0.003 0.000 2.119 197 Q HA -0.111 4.364 4.340 0.225 0.000 0.201 197 Q C 2.185 178.186 176.000 0.002 0.000 0.972 197 Q CA 1.152 56.953 55.803 -0.003 0.000 0.847 197 Q CB 0.017 28.754 28.738 -0.002 0.000 0.903 197 Q HN 0.347 nan 8.270 nan 0.000 0.433 198 R N -0.113 120.392 120.500 0.008 0.000 2.148 198 R HA -0.051 4.424 4.340 0.225 0.000 0.223 198 R C 2.206 178.517 176.300 0.018 0.000 1.088 198 R CA 0.719 56.828 56.100 0.016 0.000 0.985 198 R CB -0.015 30.299 30.300 0.023 0.000 0.880 198 R HN 0.109 nan 8.270 nan 0.000 0.451 199 V N 1.353 121.277 119.914 0.016 0.000 2.358 199 V HA -0.225 4.030 4.120 0.225 0.000 0.246 199 V C 2.300 178.393 176.094 -0.002 0.000 1.047 199 V CA 1.327 63.637 62.300 0.017 0.000 1.035 199 V CB -0.312 31.519 31.823 0.013 0.000 0.658 199 V HN 0.205 nan 8.190 nan 0.000 0.452 200 I N 0.024 120.587 120.570 -0.012 0.000 2.179 200 I HA -0.160 4.145 4.170 0.225 0.000 0.242 200 I C 2.620 178.738 176.117 0.001 0.000 1.088 200 I CA 1.521 62.810 61.300 -0.018 0.000 1.357 200 I CB -1.262 36.724 38.000 -0.023 0.000 1.051 200 I HN 0.361 nan 8.210 nan 0.000 0.409 201 E N 0.480 120.682 120.200 0.003 0.000 2.110 201 E HA -0.241 4.244 4.350 0.225 0.000 0.193 201 E C 2.048 178.654 176.600 0.010 0.000 0.988 201 E CA 0.965 57.370 56.400 0.008 0.000 0.804 201 E CB -0.207 29.498 29.700 0.008 0.000 0.745 201 E HN 0.421 nan 8.360 nan 0.000 0.458 202 E N 0.892 121.094 120.200 0.003 0.000 2.153 202 E HA -0.086 4.399 4.350 0.225 0.000 0.194 202 E C 1.825 178.374 176.600 -0.085 0.000 0.988 202 E CA 1.215 57.599 56.400 -0.027 0.000 0.811 202 E CB -0.236 29.454 29.700 -0.016 0.000 0.746 202 E HN 0.200 nan 8.360 nan 0.000 0.466 203 A N 0.680 123.495 122.820 -0.008 0.000 1.930 203 A HA -0.195 4.261 4.320 0.225 0.000 0.217 203 A C 1.995 179.716 177.584 0.229 0.000 1.175 203 A CA 1.710 53.813 52.037 0.110 0.000 0.627 203 A CB -0.356 18.761 19.000 0.195 0.000 0.815 203 A HN 0.202 nan 8.150 nan 0.000 0.443 204 K N -0.896 119.584 120.400 0.132 0.000 2.057 204 K HA -0.074 4.382 4.320 0.225 0.000 0.206 204 K C 2.038 178.703 176.600 0.110 0.000 1.050 204 K CA 1.635 57.994 56.287 0.121 0.000 0.935 204 K CB -0.422 32.097 32.500 0.032 0.000 0.715 204 K HN 0.410 nan 8.250 nan 0.000 0.439 205 T N 1.243 115.821 114.554 0.039 0.000 2.788 205 T HA -0.157 4.328 4.350 0.225 0.000 0.268 205 T C 1.997 176.665 174.700 -0.053 0.000 1.044 205 T CA 1.387 63.485 62.100 -0.004 0.000 1.139 205 T CB -0.251 68.617 68.868 0.000 0.000 0.867 205 T HN 0.344 nan 8.240 nan 0.000 0.454 206 A N 0.793 123.567 122.820 -0.077 0.000 1.877 206 A HA -0.027 4.429 4.320 0.225 0.000 0.216 206 A C 1.978 179.421 177.584 -0.235 0.000 1.186 206 A CA 1.377 53.303 52.037 -0.186 0.000 0.620 206 A CB -1.033 17.829 19.000 -0.230 0.000 0.822 206 A HN 0.467 nan 8.150 nan 0.000 0.443 207 F N 0.054 119.929 119.950 -0.126 0.000 2.134 207 F HA -0.133 4.524 4.527 0.217 0.000 0.299 207 F C 2.153 177.860 175.800 -0.155 0.000 1.097 207 F CA 1.506 59.444 58.000 -0.104 0.000 1.264 207 F CB -0.376 38.610 39.000 -0.024 0.000 1.001 207 F HN 0.097 nan 8.300 nan 0.000 0.479 208 L N -0.652 120.599 121.223 0.046 0.000 2.083 208 L HA -0.236 4.239 4.340 0.225 0.000 0.209 208 L C 2.316 179.088 176.870 -0.162 0.000 1.083 208 L CA 1.012 55.830 54.840 -0.036 0.000 0.752 208 L CB -0.706 41.339 42.059 -0.024 0.000 0.899 208 L HN 0.196 nan 8.230 nan 0.000 0.433 209 L N -0.504 120.541 121.223 -0.296 0.000 2.093 209 L HA -0.188 4.287 4.340 0.225 0.000 0.208 209 L C 2.385 178.958 176.870 -0.495 0.000 1.085 209 L CA 1.006 55.568 54.840 -0.464 0.000 0.755 209 L CB -0.532 41.019 42.059 -0.847 0.000 0.904 209 L HN 0.383 nan 8.230 nan 0.000 0.435 210 N N 0.220 118.605 118.700 -0.524 0.000 2.171 210 N HA -0.106 4.770 4.740 0.225 0.000 0.184 210 N C 1.953 176.968 175.510 -0.825 0.000 1.021 210 N CA 1.302 53.982 53.050 -0.617 0.000 0.854 210 N CB 0.020 38.180 38.487 -0.546 0.000 0.994 210 N HN 0.327 nan 8.380 nan 0.000 0.426 211 I N 1.954 122.288 120.570 -0.393 0.000 2.226 211 I HA -0.298 4.007 4.170 0.225 0.000 0.245 211 I C 2.707 178.771 176.117 -0.089 0.000 1.100 211 I CA 1.084 62.313 61.300 -0.118 0.000 1.374 211 I CB -0.293 37.735 38.000 0.047 0.000 1.057 211 I HN 0.243 nan 8.210 nan 0.000 0.413 212 Q N 0.780 120.500 119.800 -0.133 0.000 2.167 212 Q HA -0.216 4.259 4.340 0.225 0.000 0.202 212 Q C 2.239 178.177 176.000 -0.104 0.000 0.970 212 Q CA 1.277 57.029 55.803 -0.086 0.000 0.855 212 Q CB -0.488 28.196 28.738 -0.090 0.000 0.911 212 Q HN 0.429 nan 8.270 nan 0.000 0.438 213 L N 0.329 121.432 121.223 -0.200 0.000 2.027 213 L HA -0.051 4.424 4.340 0.225 0.000 0.206 213 L C 1.891 178.687 176.870 -0.125 0.000 1.074 213 L CA 1.589 56.321 54.840 -0.181 0.000 0.745 213 L CB -0.591 41.333 42.059 -0.226 0.000 0.898 213 L HN 0.113 nan 8.230 nan 0.000 0.433 214 F N 0.785 120.670 119.950 -0.109 0.000 2.126 214 F HA -0.192 4.472 4.527 0.229 0.000 0.299 214 F C 2.508 178.231 175.800 -0.128 0.000 1.096 214 F CA 1.552 59.455 58.000 -0.161 0.000 1.255 214 F CB -1.166 37.855 39.000 0.034 0.000 0.997 214 F HN 0.269 nan 8.300 nan 0.000 0.479 215 E N -0.247 120.039 120.200 0.143 0.000 2.110 215 E HA -0.228 4.257 4.350 0.225 0.000 0.193 215 E C 2.146 178.761 176.600 0.024 0.000 0.988 215 E CA 1.190 57.641 56.400 0.086 0.000 0.804 215 E CB -0.340 29.399 29.700 0.065 0.000 0.745 215 E HN 0.511 nan 8.360 nan 0.000 0.458 216 E N 1.150 121.341 120.200 -0.015 0.000 2.047 216 E HA -0.179 4.306 4.350 0.225 0.000 0.191 216 E C 2.202 178.773 176.600 -0.049 0.000 0.987 216 E CA 0.664 57.048 56.400 -0.028 0.000 0.799 216 E CB 0.025 29.699 29.700 -0.043 0.000 0.752 216 E HN 0.218 nan 8.360 nan 0.000 0.449 217 L N 0.634 121.778 121.223 -0.132 0.000 2.046 217 L HA -0.208 4.268 4.340 0.225 0.000 0.208 217 L C 2.835 179.631 176.870 -0.123 0.000 1.077 217 L CA 1.226 55.937 54.840 -0.216 0.000 0.747 217 L CB -0.528 41.198 42.059 -0.556 0.000 0.896 217 L HN 0.212 nan 8.230 nan 0.000 0.432 218 Q N 0.418 120.179 119.800 -0.064 0.000 2.124 218 Q HA -0.242 4.233 4.340 0.225 0.000 0.202 218 Q C 2.133 178.165 176.000 0.054 0.000 0.977 218 Q CA 1.632 57.515 55.803 0.134 0.000 0.850 218 Q CB -0.165 28.691 28.738 0.196 0.000 0.901 218 Q HN 0.303 nan 8.270 nan 0.000 0.429 219 E N -0.061 120.146 120.200 0.012 0.000 2.072 219 E HA -0.134 4.352 4.350 0.225 0.000 0.191 219 E C 1.929 178.503 176.600 -0.043 0.000 0.985 219 E CA 0.998 57.378 56.400 -0.033 0.000 0.801 219 E CB -0.207 29.498 29.700 0.009 0.000 0.750 219 E HN 0.499 nan 8.360 nan 0.000 0.452 220 L N 0.310 121.565 121.223 0.054 0.000 2.191 220 L HA -0.134 4.341 4.340 0.225 0.000 0.212 220 L C 2.424 179.386 176.870 0.153 0.000 1.103 220 L CA 0.629 55.559 54.840 0.149 0.000 0.769 220 L CB -0.185 41.934 42.059 0.100 0.000 0.908 220 L HN 0.118 nan 8.230 nan 0.000 0.438 221 L N -0.972 120.301 121.223 0.083 0.000 2.509 221 L HA 0.005 4.480 4.340 0.225 0.000 0.222 221 L C 1.517 178.409 176.870 0.036 0.000 1.123 221 L CA 0.473 55.370 54.840 0.095 0.000 0.856 221 L CB -0.253 41.895 42.059 0.148 0.000 0.985 221 L HN 0.277 nan 8.230 nan 0.000 0.456 222 T N -3.757 110.746 114.554 -0.085 0.000 3.260 222 T HA 0.230 4.716 4.350 0.225 0.000 0.254 222 T C 0.395 174.952 174.700 -0.238 0.000 0.951 222 T CA -0.482 61.538 62.100 -0.133 0.000 0.918 222 T CB -0.377 68.415 68.868 -0.126 0.000 1.098 222 T HN 0.072 nan 8.240 nan 0.000 0.563 223 H N 0.000 119.095 119.070 0.042 0.000 2.539 223 H HA 0.000 4.691 4.556 0.225 0.000 0.296 223 H CA 0.000 56.068 56.048 0.033 0.000 1.023 223 H CB 0.000 29.781 29.762 0.032 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496