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_B 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 0.000 177.286 177.300 -0.023 0.000 1.155 10 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 10 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 11 Q N -0.072 119.715 119.800 -0.021 0.000 2.020 11 Q HA 0.022 4.365 4.340 0.005 0.000 0.198 11 Q C -0.091 175.892 176.000 -0.029 0.000 0.974 11 Q CA 1.575 57.365 55.803 -0.022 0.000 0.829 11 Q CB -0.189 28.538 28.738 -0.019 0.000 0.894 11 Q HN 0.437 nan 8.270 nan 0.000 0.433 12 D N 0.108 120.489 120.400 -0.030 0.000 2.390 12 D HA -0.020 4.623 4.640 0.005 0.000 0.249 12 D C 0.970 177.239 176.300 -0.052 0.000 1.144 12 D CA -0.065 53.912 54.000 -0.039 0.000 0.880 12 D CB 1.147 41.926 40.800 -0.034 0.000 1.182 12 D HN 0.097 nan 8.370 nan 0.000 0.451 13 L N 3.516 124.700 121.223 -0.064 0.000 2.043 13 L HA -0.262 4.081 4.340 0.005 0.000 0.212 13 L C 2.174 178.968 176.870 -0.127 0.000 1.075 13 L CA 2.098 56.884 54.840 -0.089 0.000 0.752 13 L CB -0.836 41.168 42.059 -0.091 0.000 0.891 13 L HN 0.510 nan 8.230 nan 0.000 0.432 14 S N -1.582 114.053 115.700 -0.108 0.000 2.370 14 S HA -0.213 4.260 4.470 0.005 0.000 0.226 14 S C 1.902 176.454 174.600 -0.079 0.000 1.033 14 S CA 1.301 59.437 58.200 -0.106 0.000 1.011 14 S CB -0.682 62.503 63.200 -0.025 0.000 0.852 14 S HN 0.558 nan 8.310 nan 0.000 0.457 15 E N 1.651 121.823 120.200 -0.048 0.000 2.107 15 E HA 0.125 4.478 4.350 0.005 0.000 0.191 15 E C 2.433 179.010 176.600 -0.039 0.000 0.982 15 E CA 1.027 57.411 56.400 -0.026 0.000 0.809 15 E CB -0.609 29.080 29.700 -0.018 0.000 0.756 15 E HN 0.656 nan 8.360 nan 0.000 0.459 16 A N 1.002 123.786 122.820 -0.060 0.000 1.933 16 A HA -0.121 4.202 4.320 0.005 0.000 0.218 16 A C 2.348 179.890 177.584 -0.071 0.000 1.175 16 A CA 0.921 52.924 52.037 -0.057 0.000 0.628 16 A CB -0.593 18.372 19.000 -0.059 0.000 0.814 16 A HN 0.171 nan 8.150 nan 0.000 0.444 17 L N -0.705 120.435 121.223 -0.138 0.000 2.027 17 L HA -0.181 4.162 4.340 0.005 0.000 0.206 17 L C 2.641 179.500 176.870 -0.019 0.000 1.074 17 L CA 1.930 56.660 54.840 -0.183 0.000 0.745 17 L CB -0.407 41.280 42.059 -0.620 0.000 0.898 17 L HN 0.452 nan 8.230 nan 0.000 0.433 18 K N -0.041 120.374 120.400 0.026 0.000 2.063 18 K HA -0.246 4.077 4.320 0.005 0.000 0.208 18 K C 2.180 178.808 176.600 0.046 0.000 1.048 18 K CA 1.497 57.863 56.287 0.132 0.000 0.928 18 K CB -0.021 32.552 32.500 0.122 0.000 0.713 18 K HN 0.187 nan 8.250 nan 0.000 0.442 19 E N 0.272 120.477 120.200 0.008 0.000 2.072 19 E HA -0.114 4.239 4.350 0.005 0.000 0.190 19 E C 1.620 178.208 176.600 -0.020 0.000 0.982 19 E CA 1.072 57.466 56.400 -0.011 0.000 0.803 19 E CB -0.011 29.680 29.700 -0.014 0.000 0.755 19 E HN 0.403 nan 8.360 nan 0.000 0.453 20 A N 0.466 123.275 122.820 -0.018 0.000 2.119 20 A HA -0.071 4.252 4.320 0.005 0.000 0.217 20 A C 2.034 179.592 177.584 -0.042 0.000 1.153 20 A CA 1.718 53.740 52.037 -0.024 0.000 0.692 20 A CB -0.410 18.580 19.000 -0.016 0.000 0.799 20 A HN 0.370 nan 8.150 nan 0.000 0.458 21 T N -3.908 110.613 114.554 -0.055 0.000 3.044 21 T HA 0.209 4.562 4.350 0.005 0.000 0.260 21 T C 1.418 175.962 174.700 -0.260 0.000 1.019 21 T CA 0.478 62.458 62.100 -0.200 0.000 0.921 21 T CB 0.122 68.877 68.868 -0.189 0.000 1.053 21 T HN 0.394 nan 8.240 nan 0.000 0.533 22 K N 1.696 122.022 120.400 -0.123 0.000 2.063 22 K HA -0.204 4.120 4.320 0.005 0.000 0.208 22 K C 2.246 178.797 176.600 -0.082 0.000 1.048 22 K CA 1.738 57.966 56.287 -0.098 0.000 0.928 22 K CB -0.118 32.344 32.500 -0.063 0.000 0.713 22 K HN 0.587 nan 8.250 nan 0.000 0.442 23 E N 0.355 120.506 120.200 -0.082 0.000 2.007 23 E HA -0.189 4.164 4.350 0.005 0.000 0.194 23 E C 1.910 178.471 176.600 -0.064 0.000 0.999 23 E CA 2.091 58.459 56.400 -0.054 0.000 0.811 23 E CB -0.113 29.561 29.700 -0.044 0.000 0.762 23 E HN 0.253 nan 8.360 nan 0.000 0.450 24 V N -0.459 119.371 119.914 -0.140 0.000 2.594 24 V HA -0.218 3.905 4.120 0.005 0.000 0.253 24 V C 2.583 178.577 176.094 -0.167 0.000 1.069 24 V CA 2.223 64.438 62.300 -0.142 0.000 1.082 24 V CB -1.029 30.690 31.823 -0.173 0.000 0.680 24 V HN 0.393 nan 8.190 nan 0.000 0.469 25 H N 1.409 120.212 119.070 -0.445 0.000 2.389 25 H HA -0.102 4.457 4.556 0.005 0.000 0.299 25 H C 2.229 177.567 175.328 0.016 0.000 1.081 25 H CA 2.291 58.199 56.048 -0.233 0.000 1.345 25 H CB -0.334 29.280 29.762 -0.245 0.000 1.393 25 H HN 0.517 nan 8.280 nan 0.000 0.520 26 T N 0.991 115.657 114.554 0.187 0.000 2.777 26 T HA -0.127 4.227 4.350 0.005 0.000 0.266 26 T C 2.089 176.862 174.700 0.122 0.000 1.040 26 T CA 1.330 63.526 62.100 0.160 0.000 1.141 26 T CB -0.093 68.824 68.868 0.082 0.000 0.868 26 T HN 0.466 nan 8.240 nan 0.000 0.444 27 Q N 0.603 120.458 119.800 0.093 0.000 2.124 27 Q HA -0.011 4.332 4.340 0.005 0.000 0.202 27 Q C 2.681 178.770 176.000 0.148 0.000 0.977 27 Q CA 1.359 57.221 55.803 0.099 0.000 0.850 27 Q CB -0.296 28.489 28.738 0.078 0.000 0.901 27 Q HN 0.559 nan 8.270 nan 0.000 0.429 28 A N 1.228 124.157 122.820 0.182 0.000 1.930 28 A HA -0.212 4.112 4.320 0.005 0.000 0.217 28 A C 1.791 179.491 177.584 0.192 0.000 1.175 28 A CA 1.350 53.558 52.037 0.285 0.000 0.627 28 A CB -0.308 18.890 19.000 0.329 0.000 0.815 28 A HN 0.325 nan 8.150 nan 0.000 0.443 29 E N 0.045 120.323 120.200 0.130 0.000 2.106 29 E HA -0.161 4.193 4.350 0.005 0.000 0.192 29 E C 1.402 178.044 176.600 0.071 0.000 0.984 29 E CA 1.288 57.746 56.400 0.096 0.000 0.806 29 E CB -0.286 29.502 29.700 0.147 0.000 0.750 29 E HN 0.749 nan 8.360 nan 0.000 0.458 30 N N 0.602 119.356 118.700 0.089 0.000 2.467 30 N HA 0.065 4.808 4.740 0.005 0.000 0.184 30 N C 0.042 175.599 175.510 0.080 0.000 1.106 30 N CA -0.384 52.710 53.050 0.074 0.000 0.892 30 N CB 0.259 38.790 38.487 0.073 0.000 0.969 30 N HN 0.003 nan 8.380 nan 0.000 0.454 31 A N 1.475 124.357 122.820 0.104 0.000 2.524 31 A HA -0.067 4.256 4.320 0.005 0.000 0.250 31 A C 1.297 178.935 177.584 0.090 0.000 1.078 31 A CA -0.074 52.044 52.037 0.136 0.000 0.761 31 A CB 0.164 19.313 19.000 0.249 0.000 1.012 31 A HN 0.363 nan 8.150 nan 0.000 0.500 32 E N 2.275 122.540 120.200 0.110 0.000 2.108 32 E HA -0.283 4.070 4.350 0.005 0.000 0.203 32 E C 1.344 177.996 176.600 0.087 0.000 1.022 32 E CA 2.177 58.631 56.400 0.090 0.000 0.823 32 E CB -0.228 29.534 29.700 0.103 0.000 0.744 32 E HN 0.848 nan 8.360 nan 0.000 0.456 33 F N 0.345 120.294 119.950 -0.002 0.000 2.102 33 F HA -0.186 4.344 4.527 0.005 0.000 0.298 33 F C 2.290 178.038 175.800 -0.087 0.000 1.105 33 F CA 1.906 59.897 58.000 -0.016 0.000 1.239 33 F CB -0.261 38.752 39.000 0.020 0.000 0.991 33 F HN 0.145 nan 8.300 nan 0.000 0.474 34 M N 0.491 120.043 119.600 -0.080 0.000 2.175 34 M HA -0.074 4.409 4.480 0.005 0.000 0.264 34 M C 2.316 178.562 176.300 -0.091 0.000 1.063 34 M CA 1.472 56.632 55.300 -0.234 0.000 1.119 34 M CB -0.658 31.643 32.600 -0.498 0.000 1.377 34 M HN 0.142 nan 8.290 nan 0.000 0.415 35 R N -0.264 120.203 120.500 -0.054 0.000 2.081 35 R HA -0.142 4.202 4.340 0.005 0.000 0.235 35 R C 1.829 178.111 176.300 -0.030 0.000 1.131 35 R CA 2.119 58.209 56.100 -0.016 0.000 0.960 35 R CB -0.450 29.851 30.300 0.002 0.000 0.856 35 R HN 0.600 nan 8.270 nan 0.000 0.436 36 N N -0.655 117.997 118.700 -0.081 0.000 2.188 36 N HA -0.173 4.570 4.740 0.005 0.000 0.184 36 N C 1.570 177.000 175.510 -0.133 0.000 1.018 36 N CA 0.903 53.879 53.050 -0.122 0.000 0.858 36 N CB -0.150 38.227 38.487 -0.185 0.000 0.989 36 N HN 0.114 nan 8.380 nan 0.000 0.426 37 F N 2.465 122.233 119.950 -0.303 0.000 2.134 37 F HA -0.117 4.414 4.527 0.005 0.000 0.299 37 F C 2.500 178.226 175.800 -0.123 0.000 1.097 37 F CA 1.319 59.176 58.000 -0.238 0.000 1.264 37 F CB -0.174 38.683 39.000 -0.240 0.000 1.001 37 F HN -0.027 nan 8.300 nan 0.000 0.479 38 Q N 0.488 120.414 119.800 0.211 0.000 2.124 38 Q HA -0.191 4.153 4.340 0.005 0.000 0.202 38 Q C 1.813 177.843 176.000 0.051 0.000 0.977 38 Q CA 1.461 57.349 55.803 0.141 0.000 0.850 38 Q CB -0.447 28.338 28.738 0.080 0.000 0.901 38 Q HN 0.457 nan 8.270 nan 0.000 0.429 39 K N -0.235 120.165 120.400 -0.001 0.000 2.569 39 K HA 0.093 4.416 4.320 0.005 0.000 0.193 39 K C 0.819 177.374 176.600 -0.075 0.000 1.026 39 K CA 0.421 56.687 56.287 -0.034 0.000 1.093 39 K CB 0.003 32.478 32.500 -0.042 0.000 0.849 39 K HN 0.310 nan 8.250 nan 0.000 0.509 40 G N 2.072 110.808 108.800 -0.108 0.000 2.258 40 G HA2 -0.325 3.638 3.960 0.005 0.000 0.274 40 G HA3 -0.325 3.638 3.960 0.005 0.000 0.274 40 G C 0.138 174.907 174.900 -0.219 0.000 1.021 40 G CA 0.271 45.259 45.100 -0.187 0.000 0.798 40 G HN 0.499 nan 8.290 nan 0.000 0.507 41 Q N -0.716 118.952 119.800 -0.221 0.000 2.286 41 Q HA 0.459 4.802 4.340 0.005 0.000 0.281 41 Q C 0.487 176.333 176.000 -0.256 0.000 0.897 41 Q CA -0.245 55.441 55.803 -0.196 0.000 1.023 41 Q CB 1.413 30.068 28.738 -0.138 0.000 1.151 41 Q HN 0.382 nan 8.270 nan 0.000 0.445 42 V N 1.195 120.885 119.914 -0.373 0.000 2.567 42 V HA 0.368 4.492 4.120 0.005 0.000 0.289 42 V C 0.221 176.175 176.094 -0.233 0.000 1.049 42 V CA -0.136 61.932 62.300 -0.387 0.000 0.969 42 V CB 1.668 33.068 31.823 -0.705 0.000 0.995 42 V HN 0.463 nan 8.190 nan 0.000 0.471 43 T N 3.445 117.928 114.554 -0.118 0.000 2.944 43 T HA 0.454 4.807 4.350 0.005 0.000 0.284 43 T C 1.052 175.745 174.700 -0.011 0.000 1.010 43 T CA -0.609 61.457 62.100 -0.056 0.000 1.025 43 T CB 1.259 70.117 68.868 -0.017 0.000 1.079 43 T HN 0.653 nan 8.240 nan 0.000 0.516 44 R N 0.191 120.697 120.500 0.010 0.000 2.096 44 R HA -0.105 4.238 4.340 0.005 0.000 0.235 44 R C 2.098 178.411 176.300 0.022 0.000 1.127 44 R CA 1.665 57.791 56.100 0.043 0.000 0.968 44 R CB -0.353 30.038 30.300 0.151 0.000 0.861 44 R HN 0.782 nan 8.270 nan 0.000 0.440 45 D N -0.200 120.221 120.400 0.036 0.000 2.117 45 D HA -0.111 4.533 4.640 0.005 0.000 0.198 45 D C 1.831 178.181 176.300 0.083 0.000 0.982 45 D CA 1.467 55.491 54.000 0.039 0.000 0.828 45 D CB -0.027 40.803 40.800 0.049 0.000 0.967 45 D HN 0.308 nan 8.370 nan 0.000 0.464 46 G N -0.127 108.752 108.800 0.132 0.000 2.402 46 G HA2 -0.268 3.695 3.960 0.005 0.000 0.216 46 G HA3 -0.268 3.695 3.960 0.005 0.000 0.216 46 G C 1.499 176.572 174.900 0.288 0.000 1.162 46 G CA 0.268 45.526 45.100 0.263 0.000 0.777 46 G HN 0.286 nan 8.290 nan 0.000 0.539 47 F N 1.495 121.451 119.950 0.010 0.000 2.171 47 F HA 0.060 4.590 4.527 0.005 0.000 0.300 47 F C 2.657 178.337 175.800 -0.199 0.000 1.090 47 F CA 1.525 59.486 58.000 -0.066 0.000 1.293 47 F CB -0.021 38.797 39.000 -0.303 0.000 1.013 47 F HN 0.032 nan 8.300 nan 0.000 0.486 48 K N 0.079 120.357 120.400 -0.204 0.000 2.063 48 K HA -0.174 4.149 4.320 0.005 0.000 0.208 48 K C 2.118 178.727 176.600 0.015 0.000 1.048 48 K CA 1.668 57.829 56.287 -0.209 0.000 0.928 48 K CB -0.423 31.943 32.500 -0.222 0.000 0.713 48 K HN 0.331 nan 8.250 nan 0.000 0.442 49 L N 0.497 121.753 121.223 0.055 0.000 2.083 49 L HA -0.199 4.144 4.340 0.005 0.000 0.209 49 L C 2.284 179.147 176.870 -0.011 0.000 1.083 49 L CA 0.869 55.755 54.840 0.077 0.000 0.752 49 L CB -0.346 41.758 42.059 0.076 0.000 0.899 49 L HN 0.019 nan 8.230 nan 0.000 0.433 50 V N -0.612 119.261 119.914 -0.069 0.000 2.295 50 V HA -0.306 3.817 4.120 0.005 0.000 0.246 50 V C 2.561 178.507 176.094 -0.245 0.000 1.049 50 V CA 1.544 63.769 62.300 -0.125 0.000 1.024 50 V CB -0.394 31.383 31.823 -0.076 0.000 0.648 50 V HN 0.365 nan 8.190 nan 0.000 0.447 51 M N -0.108 119.260 119.600 -0.388 0.000 2.159 51 M HA -0.117 4.366 4.480 0.005 0.000 0.263 51 M C 2.404 178.599 176.300 -0.176 0.000 1.063 51 M CA 2.165 57.248 55.300 -0.362 0.000 1.110 51 M CB -1.560 30.815 32.600 -0.375 0.000 1.374 51 M HN 0.412 nan 8.290 nan 0.000 0.411 52 A N -0.157 122.625 122.820 -0.063 0.000 1.902 52 A HA -0.119 4.204 4.320 0.005 0.000 0.217 52 A C 2.518 180.119 177.584 0.029 0.000 1.181 52 A CA 2.127 54.142 52.037 -0.036 0.000 0.623 52 A CB -0.808 18.216 19.000 0.039 0.000 0.818 52 A HN 0.483 nan 8.150 nan 0.000 0.443 53 S N 0.018 115.740 115.700 0.038 0.000 2.359 53 S HA -0.128 4.345 4.470 0.005 0.000 0.224 53 S C 1.847 176.420 174.600 -0.045 0.000 1.035 53 S CA 1.543 59.775 58.200 0.052 0.000 1.018 53 S CB -0.523 62.661 63.200 -0.026 0.000 0.876 53 S HN 0.509 nan 8.310 nan 0.000 0.448 54 L N -0.082 121.056 121.223 -0.141 0.000 2.042 54 L HA -0.176 4.168 4.340 0.005 0.000 0.210 54 L C 2.380 179.217 176.870 -0.055 0.000 1.076 54 L CA 1.755 56.490 54.840 -0.175 0.000 0.749 54 L CB -0.664 41.093 42.059 -0.504 0.000 0.893 54 L HN 0.352 nan 8.230 nan 0.000 0.432 55 Y N 0.570 120.745 120.300 -0.208 0.000 2.097 55 Y HA -0.337 4.216 4.550 0.004 0.000 0.282 55 Y C 2.625 178.452 175.900 -0.122 0.000 1.152 55 Y CA 2.043 60.035 58.100 -0.181 0.000 1.136 55 Y CB -0.551 37.740 38.460 -0.282 0.000 0.975 55 Y HN 0.195 nan 8.280 nan 0.000 0.498 56 H N -0.535 118.476 119.070 -0.098 0.000 2.353 56 H HA -0.155 4.404 4.556 0.006 0.000 0.300 56 H C 2.303 177.465 175.328 -0.277 0.000 1.090 56 H CA 2.024 57.960 56.048 -0.187 0.000 1.327 56 H CB -0.215 29.589 29.762 0.070 0.000 1.383 56 H HN 0.350 nan 8.280 nan 0.000 0.508 57 I N -0.307 120.135 120.570 -0.213 0.000 2.179 57 I HA -0.304 3.870 4.170 0.005 0.000 0.242 57 I C 1.622 177.429 176.117 -0.517 0.000 1.088 57 I CA 1.335 62.322 61.300 -0.522 0.000 1.357 57 I CB -0.267 37.235 38.000 -0.831 0.000 1.051 57 I HN 0.255 nan 8.210 nan 0.000 0.409 58 Y N 0.023 120.137 120.300 -0.310 0.000 2.293 58 Y HA -0.161 4.392 4.550 0.005 0.000 0.291 58 Y C 2.487 178.274 175.900 -0.188 0.000 1.137 58 Y CA 1.000 58.976 58.100 -0.206 0.000 1.202 58 Y CB -0.593 37.804 38.460 -0.106 0.000 0.990 58 Y HN -0.092 nan 8.280 nan 0.000 0.537 59 V N -0.385 119.423 119.914 -0.177 0.000 2.295 59 V HA -0.353 3.771 4.120 0.005 0.000 0.246 59 V C 2.470 178.493 176.094 -0.118 0.000 1.049 59 V CA 1.849 64.033 62.300 -0.193 0.000 1.024 59 V CB -1.253 30.323 31.823 -0.411 0.000 0.648 59 V HN 0.461 nan 8.190 nan 0.000 0.447 60 A N -0.302 122.402 122.820 -0.194 0.000 1.873 60 A HA -0.180 4.144 4.320 0.005 0.000 0.215 60 A C 2.149 179.547 177.584 -0.310 0.000 1.186 60 A CA 2.036 53.888 52.037 -0.308 0.000 0.616 60 A CB -0.595 18.098 19.000 -0.512 0.000 0.823 60 A HN 0.455 nan 8.150 nan 0.000 0.442 61 L N 0.275 121.332 121.223 -0.277 0.000 2.017 61 L HA -0.151 4.192 4.340 0.005 0.000 0.208 61 L C 2.077 178.925 176.870 -0.037 0.000 1.073 61 L CA 2.537 57.260 54.840 -0.195 0.000 0.745 61 L CB -0.722 41.192 42.059 -0.242 0.000 0.894 61 L HN 0.527 nan 8.230 nan 0.000 0.432 62 E N -0.783 119.450 120.200 0.056 0.000 2.208 62 E HA -0.186 4.167 4.350 0.005 0.000 0.193 62 E C 2.004 178.650 176.600 0.077 0.000 0.988 62 E CA 0.932 57.418 56.400 0.144 0.000 0.828 62 E CB -0.041 29.795 29.700 0.226 0.000 0.763 62 E HN 0.629 nan 8.360 nan 0.000 0.478 63 E N 0.724 120.947 120.200 0.038 0.000 2.047 63 E HA -0.171 4.182 4.350 0.005 0.000 0.191 63 E C 1.928 178.541 176.600 0.021 0.000 0.987 63 E CA 0.748 57.178 56.400 0.050 0.000 0.799 63 E CB 0.170 29.935 29.700 0.108 0.000 0.752 63 E HN 0.147 nan 8.360 nan 0.000 0.449 64 E N 0.498 120.688 120.200 -0.017 0.000 2.150 64 E HA -0.121 4.232 4.350 0.005 0.000 0.193 64 E C 2.113 178.621 176.600 -0.153 0.000 0.985 64 E CA 0.555 56.918 56.400 -0.062 0.000 0.814 64 E CB -0.089 29.553 29.700 -0.097 0.000 0.752 64 E HN 0.364 nan 8.360 nan 0.000 0.466 65 I N 1.252 121.722 120.570 -0.167 0.000 2.252 65 I HA -0.222 3.951 4.170 0.005 0.000 0.245 65 I C 2.232 178.243 176.117 -0.177 0.000 1.102 65 I CA 0.966 62.083 61.300 -0.304 0.000 1.385 65 I CB -0.104 37.857 38.000 -0.064 0.000 1.064 65 I HN -0.014 nan 8.210 nan 0.000 0.414 66 E N 0.528 120.702 120.200 -0.043 0.000 2.153 66 E HA -0.236 4.117 4.350 0.005 0.000 0.194 66 E C 2.144 178.686 176.600 -0.096 0.000 0.988 66 E CA 0.887 57.260 56.400 -0.044 0.000 0.811 66 E CB -0.333 29.384 29.700 0.027 0.000 0.746 66 E HN 0.424 nan 8.360 nan 0.000 0.466 67 R N 0.772 121.223 120.500 -0.082 0.000 2.092 67 R HA -0.071 4.272 4.340 0.005 0.000 0.231 67 R C 0.594 176.838 176.300 -0.093 0.000 1.119 67 R CA 1.411 57.469 56.100 -0.070 0.000 0.970 67 R CB 0.026 30.299 30.300 -0.044 0.000 0.864 67 R HN 0.068 nan 8.270 nan 0.000 0.440 68 N N 0.162 118.779 118.700 -0.138 0.000 2.214 68 N HA 0.006 4.749 4.740 0.005 0.000 0.214 68 N C 0.578 176.021 175.510 -0.111 0.000 1.132 68 N CA -0.144 52.838 53.050 -0.113 0.000 0.856 68 N CB 0.767 39.188 38.487 -0.109 0.000 1.020 68 N HN 0.288 nan 8.380 nan 0.000 0.509 69 K N 0.587 120.848 120.400 -0.231 0.000 2.280 69 K HA -0.058 4.266 4.320 0.005 0.000 0.202 69 K C 0.737 177.194 176.600 -0.237 0.000 1.047 69 K CA 1.112 57.164 56.287 -0.391 0.000 0.942 69 K CB 0.152 32.023 32.500 -1.048 0.000 0.739 69 K HN 0.119 nan 8.250 nan 0.000 0.457 70 E N 1.166 121.282 120.200 -0.141 0.000 2.400 70 E HA 0.021 4.374 4.350 0.005 0.000 0.195 70 E C 0.331 176.917 176.600 -0.023 0.000 1.012 70 E CA 0.151 56.506 56.400 -0.075 0.000 0.875 70 E CB 0.373 30.035 29.700 -0.063 0.000 0.859 70 E HN 0.246 nan 8.360 nan 0.000 0.498 71 S N 2.591 118.291 115.700 0.000 0.000 2.564 71 S HA 0.076 4.549 4.470 0.005 0.000 0.278 71 S C -1.457 173.171 174.600 0.047 0.000 1.333 71 S CA -1.322 56.894 58.200 0.027 0.000 1.048 71 S CB 1.011 64.236 63.200 0.041 0.000 0.900 71 S HN -0.125 nan 8.310 nan 0.000 0.505 72 P HA -0.071 nan 4.420 nan 0.000 0.225 72 P C 1.377 178.699 177.300 0.037 0.000 1.148 72 P CA 0.964 64.078 63.100 0.023 0.000 0.779 72 P CB -0.374 31.333 31.700 0.011 0.000 0.780 73 V N -6.144 113.814 119.914 0.072 0.000 3.217 73 V HA 0.056 4.179 4.120 0.005 0.000 0.264 73 V C 1.711 177.907 176.094 0.170 0.000 1.135 73 V CA 1.101 63.460 62.300 0.099 0.000 1.142 73 V CB -1.373 30.517 31.823 0.111 0.000 0.754 73 V HN -0.050 nan 8.190 nan 0.000 0.484 74 F N -0.129 119.832 119.950 0.019 0.000 2.835 74 F HA 0.624 5.154 4.527 0.005 0.000 0.341 74 F C 2.262 178.086 175.800 0.040 0.000 0.940 74 F CA 0.382 58.410 58.000 0.047 0.000 1.125 74 F CB 0.116 39.152 39.000 0.061 0.000 0.974 74 F HN 0.080 nan 8.300 nan 0.000 0.601 75 A N 1.620 124.504 122.820 0.106 0.000 1.915 75 A HA -0.225 4.098 4.320 0.005 0.000 0.220 75 A C -0.463 177.085 177.584 -0.061 0.000 1.198 75 A CA 2.549 54.609 52.037 0.039 0.000 0.647 75 A CB -2.169 16.837 19.000 0.009 0.000 0.825 75 A HN 0.358 nan 8.150 nan 0.000 0.456 76 P HA -0.075 nan 4.420 nan 0.000 0.221 76 P C 0.948 178.115 177.300 -0.222 0.000 1.145 76 P CA 1.642 64.650 63.100 -0.153 0.000 0.795 76 P CB -0.092 31.533 31.700 -0.126 0.000 0.775 77 V N -6.333 113.368 119.914 -0.354 0.000 3.121 77 V HA 0.263 4.386 4.120 0.005 0.000 0.344 77 V C -0.020 176.018 176.094 -0.093 0.000 1.390 77 V CA -0.791 61.316 62.300 -0.321 0.000 1.177 77 V CB -1.434 30.012 31.823 -0.627 0.000 1.163 77 V HN -0.086 nan 8.190 nan 0.000 0.484 78 Y N 1.889 122.005 120.300 -0.307 0.000 2.504 78 Y HA 0.647 5.200 4.550 0.004 0.000 0.351 78 Y C -0.760 174.948 175.900 -0.321 0.000 0.988 78 Y CA -1.892 56.196 58.100 -0.019 0.000 1.239 78 Y CB 0.587 39.088 38.460 0.067 0.000 1.128 78 Y HN 0.281 nan 8.280 nan 0.000 0.525 79 F N 8.964 128.860 119.950 -0.090 0.000 2.710 79 F HA 0.310 4.841 4.527 0.005 0.000 0.345 79 F C -1.681 173.971 175.800 -0.245 0.000 1.362 79 F CA -1.938 55.994 58.000 -0.114 0.000 1.175 79 F CB 0.832 39.968 39.000 0.227 0.000 1.561 79 F HN 0.386 nan 8.300 nan 0.000 0.593 80 P HA -0.211 nan 4.420 nan 0.000 0.214 80 P C 1.189 178.481 177.300 -0.013 0.000 1.163 80 P CA 1.803 64.756 63.100 -0.244 0.000 0.883 80 P CB 0.533 31.994 31.700 -0.399 0.000 0.788 81 E N 0.304 120.492 120.200 -0.020 0.000 2.077 81 E HA -0.173 4.180 4.350 0.005 0.000 0.193 81 E C 2.008 178.692 176.600 0.140 0.000 0.989 81 E CA 1.259 57.717 56.400 0.098 0.000 0.800 81 E CB -0.575 29.149 29.700 0.041 0.000 0.746 81 E HN 0.382 nan 8.360 nan 0.000 0.452 82 E N 0.247 120.463 120.200 0.026 0.000 2.107 82 E HA -0.029 4.325 4.350 0.005 0.000 0.191 82 E C 2.047 178.523 176.600 -0.205 0.000 0.982 82 E CA 0.671 56.969 56.400 -0.170 0.000 0.809 82 E CB 0.007 29.457 29.700 -0.417 0.000 0.756 82 E HN 0.202 nan 8.360 nan 0.000 0.459 83 L N 0.255 121.387 121.223 -0.152 0.000 2.575 83 L HA 0.122 4.465 4.340 0.005 0.000 0.228 83 L C 0.694 177.526 176.870 -0.063 0.000 1.075 83 L CA -0.313 54.400 54.840 -0.211 0.000 0.867 83 L CB -0.301 41.310 42.059 -0.747 0.000 1.097 83 L HN 0.273 nan 8.230 nan 0.000 0.485 84 H N 1.296 120.323 119.070 -0.071 0.000 3.140 84 H HA -0.011 4.548 4.556 0.006 0.000 0.316 84 H C 0.102 175.418 175.328 -0.019 0.000 0.986 84 H CA 0.310 56.378 56.048 0.034 0.000 1.397 84 H CB 0.694 30.476 29.762 0.034 0.000 1.377 84 H HN 0.129 nan 8.280 nan 0.000 0.585 85 R N 3.137 123.627 120.500 -0.017 0.000 2.419 85 R HA 0.029 4.372 4.340 0.005 0.000 0.235 85 R C 2.094 178.341 176.300 -0.088 0.000 0.899 85 R CA 0.057 56.012 56.100 -0.242 0.000 1.048 85 R CB -0.027 29.970 30.300 -0.505 0.000 1.182 85 R HN 0.689 nan 8.270 nan 0.000 0.544 86 K N 1.448 121.891 120.400 0.072 0.000 2.020 86 K HA -0.120 4.204 4.320 0.005 0.000 0.212 86 K C 1.854 178.523 176.600 0.116 0.000 1.050 86 K CA 1.835 58.188 56.287 0.110 0.000 0.929 86 K CB -0.020 32.566 32.500 0.143 0.000 0.714 86 K HN 0.072 nan 8.250 nan 0.000 0.443 87 A N 0.879 123.773 122.820 0.124 0.000 1.933 87 A HA -0.119 4.204 4.320 0.005 0.000 0.218 87 A C 2.310 179.894 177.584 0.000 0.000 1.175 87 A CA 1.966 54.059 52.037 0.094 0.000 0.628 87 A CB -0.777 18.308 19.000 0.142 0.000 0.814 87 A HN 0.529 nan 8.150 nan 0.000 0.444 88 A N -0.428 122.344 122.820 -0.080 0.000 1.902 88 A HA -0.005 4.318 4.320 0.005 0.000 0.217 88 A C 2.147 179.700 177.584 -0.052 0.000 1.181 88 A CA 1.450 53.423 52.037 -0.106 0.000 0.623 88 A CB -0.543 18.326 19.000 -0.219 0.000 0.818 88 A HN 0.465 nan 8.150 nan 0.000 0.443 89 L N -0.740 120.466 121.223 -0.027 0.000 2.141 89 L HA -0.173 4.170 4.340 0.005 0.000 0.209 89 L C 2.542 179.301 176.870 -0.184 0.000 1.094 89 L CA 1.364 56.176 54.840 -0.046 0.000 0.763 89 L CB -0.459 41.608 42.059 0.012 0.000 0.908 89 L HN 0.472 nan 8.230 nan 0.000 0.437 90 E N -0.582 119.525 120.200 -0.156 0.000 2.051 90 E HA -0.230 4.123 4.350 0.005 0.000 0.192 90 E C 2.268 178.601 176.600 -0.444 0.000 0.991 90 E CA 0.864 57.006 56.400 -0.429 0.000 0.799 90 E CB -0.028 29.674 29.700 0.002 0.000 0.748 90 E HN 0.424 nan 8.360 nan 0.000 0.449 91 Q N 0.892 120.585 119.800 -0.178 0.000 2.061 91 Q HA -0.193 4.150 4.340 0.005 0.000 0.204 91 Q C 1.817 177.754 176.000 -0.106 0.000 0.984 91 Q CA 1.331 57.067 55.803 -0.112 0.000 0.846 91 Q CB -0.326 28.379 28.738 -0.054 0.000 0.902 91 Q HN 0.322 nan 8.270 nan 0.000 0.421 92 D N 0.429 120.796 120.400 -0.055 0.000 2.117 92 D HA -0.093 4.551 4.640 0.005 0.000 0.197 92 D C 2.145 178.565 176.300 0.200 0.000 0.987 92 D CA 0.679 54.760 54.000 0.134 0.000 0.829 92 D CB -0.194 40.763 40.800 0.261 0.000 0.961 92 D HN 0.194 nan 8.370 nan 0.000 0.460 93 L N 0.609 121.738 121.223 -0.155 0.000 2.141 93 L HA -0.099 4.245 4.340 0.005 0.000 0.209 93 L C 2.461 179.173 176.870 -0.263 0.000 1.094 93 L CA 0.820 55.524 54.840 -0.228 0.000 0.763 93 L CB -0.358 41.179 42.059 -0.871 0.000 0.908 93 L HN -0.024 nan 8.230 nan 0.000 0.437 94 A N -0.202 122.306 122.820 -0.520 0.000 1.972 94 A HA -0.258 4.066 4.320 0.005 0.000 0.219 94 A C 2.115 179.730 177.584 0.052 0.000 1.169 94 A CA 1.445 53.388 52.037 -0.157 0.000 0.635 94 A CB -0.627 18.337 19.000 -0.059 0.000 0.810 94 A HN 0.446 nan 8.150 nan 0.000 0.446 95 F N -1.333 118.550 119.950 -0.111 0.000 2.149 95 F HA -0.018 4.512 4.527 0.005 0.000 0.294 95 F C 1.874 177.553 175.800 -0.201 0.000 1.095 95 F CA 1.197 59.078 58.000 -0.197 0.000 1.276 95 F CB -0.397 38.390 39.000 -0.355 0.000 1.023 95 F HN 0.333 nan 8.300 nan 0.000 0.480 96 W N -1.348 119.946 121.300 -0.011 0.000 2.436 96 W HA -0.117 4.546 4.660 0.005 0.000 0.284 96 W C 1.473 177.843 176.519 -0.248 0.000 1.225 96 W CA 1.048 58.303 57.345 -0.151 0.000 1.271 96 W CB -0.354 29.164 29.460 0.097 0.000 1.114 96 W HN 0.039 nan 8.180 nan 0.000 0.559 97 Y N -0.828 119.571 120.300 0.165 0.000 2.426 97 Y HA 0.419 4.973 4.550 0.005 0.000 0.249 97 Y C 1.264 177.236 175.900 0.119 0.000 1.103 97 Y CA 0.366 58.558 58.100 0.154 0.000 1.256 97 Y CB 0.398 38.993 38.460 0.227 0.000 1.208 97 Y HN -0.104 nan 8.280 nan 0.000 0.519 98 G N 0.450 109.382 108.800 0.221 0.000 2.655 98 G HA2 -0.188 3.775 3.960 0.005 0.000 0.680 98 G HA3 -0.188 3.775 3.960 0.005 0.000 0.680 98 G C -2.210 172.858 174.900 0.280 0.000 1.302 98 G CA -0.661 44.538 45.100 0.166 0.000 0.872 98 G HN -0.038 nan 8.290 nan 0.000 0.540 99 P HA -0.073 nan 4.420 nan 0.000 0.216 99 P C 1.427 178.810 177.300 0.138 0.000 1.150 99 P CA 1.452 64.670 63.100 0.197 0.000 0.843 99 P CB -0.008 31.751 31.700 0.099 0.000 0.787 100 R N -0.610 119.937 120.500 0.079 0.000 2.568 100 R HA 0.077 4.420 4.340 0.005 0.000 0.288 100 R C 1.687 177.930 176.300 -0.095 0.000 1.077 100 R CA -0.249 55.815 56.100 -0.061 0.000 1.102 100 R CB -0.570 29.712 30.300 -0.029 0.000 1.278 100 R HN 0.432 nan 8.270 nan 0.000 0.560 101 W N 0.738 122.030 121.300 -0.014 0.000 2.321 101 W HA -0.270 4.392 4.660 0.003 0.000 0.306 101 W C 1.092 177.493 176.519 -0.196 0.000 1.217 101 W CA 0.922 58.222 57.345 -0.074 0.000 1.257 101 W CB -0.769 28.653 29.460 -0.062 0.000 1.145 101 W HN 0.220 nan 8.180 nan 0.000 0.509 102 Q N 1.011 120.057 119.800 -1.258 0.000 2.297 102 Q HA -0.191 4.153 4.340 0.005 0.000 0.208 102 Q C 2.027 177.751 176.000 -0.461 0.000 0.981 102 Q CA 2.135 57.279 55.803 -1.098 0.000 0.876 102 Q CB -0.074 27.828 28.738 -1.392 0.000 0.921 102 Q HN 0.493 nan 8.270 nan 0.000 0.446 103 E N -1.015 118.984 120.200 -0.335 0.000 2.250 103 E HA -0.081 4.272 4.350 0.005 0.000 0.192 103 E C 1.670 178.218 176.600 -0.087 0.000 0.986 103 E CA 1.040 57.337 56.400 -0.172 0.000 0.849 103 E CB 0.569 30.189 29.700 -0.134 0.000 0.797 103 E HN 0.347 nan 8.360 nan 0.000 0.482 104 V N -0.557 119.316 119.914 -0.069 0.000 3.645 104 V HA 0.211 4.335 4.120 0.005 0.000 0.275 104 V C 0.966 177.043 176.094 -0.027 0.000 1.356 104 V CA -0.474 61.830 62.300 0.007 0.000 1.051 104 V CB -0.647 31.235 31.823 0.099 0.000 0.828 104 V HN 0.117 nan 8.190 nan 0.000 0.441 105 I N 0.955 121.411 120.570 -0.189 0.000 2.752 105 I HA 0.404 4.577 4.170 0.005 0.000 0.287 105 I C -1.584 174.537 176.117 0.006 0.000 1.188 105 I CA -1.530 59.571 61.300 -0.331 0.000 1.427 105 I CB -0.171 37.562 38.000 -0.443 0.000 1.365 105 I HN 0.058 nan 8.210 nan 0.000 0.585 106 P HA 0.109 nan 4.420 nan 0.000 0.274 106 P C -1.477 176.015 177.300 0.320 0.000 1.237 106 P CA 0.064 63.272 63.100 0.180 0.000 0.793 106 P CB 0.712 32.508 31.700 0.161 0.000 0.977 107 Y N 1.050 121.366 120.300 0.027 0.000 2.475 107 Y HA 0.249 4.802 4.550 0.007 0.000 0.343 107 Y C -0.159 175.681 175.900 -0.100 0.000 1.068 107 Y CA -0.646 57.367 58.100 -0.146 0.000 1.307 107 Y CB 0.278 38.583 38.460 -0.258 0.000 1.097 107 Y HN 0.408 nan 8.280 nan 0.000 0.530 108 T N 2.345 116.765 114.554 -0.224 0.000 2.849 108 T HA 0.365 4.719 4.350 0.005 0.000 0.284 108 T C -1.975 172.505 174.700 -0.367 0.000 1.004 108 T CA -1.865 60.097 62.100 -0.230 0.000 1.021 108 T CB 1.724 70.525 68.868 -0.111 0.000 1.013 108 T HN 0.286 nan 8.240 nan 0.000 0.527 109 P HA -0.059 nan 4.420 nan 0.000 0.216 109 P C 1.621 178.795 177.300 -0.209 0.000 1.153 109 P CA 1.634 64.596 63.100 -0.230 0.000 0.858 109 P CB -0.290 31.324 31.700 -0.143 0.000 0.789 110 A N -1.384 121.339 122.820 -0.162 0.000 1.969 110 A HA -0.157 4.166 4.320 0.005 0.000 0.218 110 A C 2.150 179.669 177.584 -0.109 0.000 1.169 110 A CA 1.574 53.537 52.037 -0.123 0.000 0.635 110 A CB -1.315 17.623 19.000 -0.103 0.000 0.810 110 A HN 0.108 nan 8.150 nan 0.000 0.445 111 M N -1.222 118.285 119.600 -0.155 0.000 2.099 111 M HA -0.201 4.282 4.480 0.005 0.000 0.262 111 M C 2.508 178.722 176.300 -0.143 0.000 1.067 111 M CA 1.953 57.190 55.300 -0.106 0.000 1.124 111 M CB -0.378 32.163 32.600 -0.098 0.000 1.353 111 M HN 0.604 nan 8.290 nan 0.000 0.410 112 Q N 0.596 120.141 119.800 -0.425 0.000 2.124 112 Q HA -0.170 4.174 4.340 0.005 0.000 0.202 112 Q C 2.038 177.983 176.000 -0.091 0.000 0.977 112 Q CA 1.450 57.045 55.803 -0.347 0.000 0.850 112 Q CB 0.076 28.479 28.738 -0.559 0.000 0.901 112 Q HN 0.450 nan 8.270 nan 0.000 0.429 113 R N -0.799 119.644 120.500 -0.095 0.000 2.096 113 R HA -0.179 4.165 4.340 0.005 0.000 0.235 113 R C 2.158 178.461 176.300 0.006 0.000 1.127 113 R CA 1.369 57.439 56.100 -0.051 0.000 0.968 113 R CB -0.396 29.857 30.300 -0.079 0.000 0.861 113 R HN 0.343 nan 8.270 nan 0.000 0.440 114 Y N 1.261 121.486 120.300 -0.124 0.000 2.133 114 Y HA -0.164 4.390 4.550 0.006 0.000 0.287 114 Y C 2.301 178.105 175.900 -0.159 0.000 1.134 114 Y CA 0.686 58.700 58.100 -0.143 0.000 1.133 114 Y CB -0.540 37.822 38.460 -0.162 0.000 0.987 114 Y HN -0.266 nan 8.280 nan 0.000 0.502 115 V N 0.780 120.746 119.914 0.086 0.000 2.287 115 V HA -0.357 3.767 4.120 0.005 0.000 0.248 115 V C 2.466 178.565 176.094 0.009 0.000 1.053 115 V CA 2.404 64.696 62.300 -0.014 0.000 1.027 115 V CB -0.712 31.187 31.823 0.127 0.000 0.646 115 V HN 0.333 nan 8.190 nan 0.000 0.447 116 K N 0.121 120.566 120.400 0.074 0.000 2.032 116 K HA -0.281 4.042 4.320 0.005 0.000 0.209 116 K C 2.345 178.965 176.600 0.033 0.000 1.048 116 K CA 1.970 58.306 56.287 0.082 0.000 0.927 116 K CB -0.166 32.361 32.500 0.045 0.000 0.712 116 K HN 0.232 nan 8.250 nan 0.000 0.441 117 R N 1.126 121.621 120.500 -0.007 0.000 2.081 117 R HA -0.022 4.321 4.340 0.005 0.000 0.235 117 R C 2.154 178.384 176.300 -0.117 0.000 1.131 117 R CA 1.366 57.443 56.100 -0.038 0.000 0.960 117 R CB -0.677 29.599 30.300 -0.041 0.000 0.856 117 R HN 0.303 nan 8.270 nan 0.000 0.436 118 L N -0.394 120.699 121.223 -0.216 0.000 2.042 118 L HA -0.228 4.115 4.340 0.005 0.000 0.210 118 L C 2.407 179.122 176.870 -0.259 0.000 1.076 118 L CA 1.507 56.127 54.840 -0.367 0.000 0.749 118 L CB -0.628 41.155 42.059 -0.459 0.000 0.893 118 L HN 0.365 nan 8.230 nan 0.000 0.432 119 H N -0.158 118.863 119.070 -0.082 0.000 2.389 119 H HA -0.099 4.460 4.556 0.005 0.000 0.299 119 H C 2.162 177.465 175.328 -0.041 0.000 1.081 119 H CA 1.155 57.169 56.048 -0.057 0.000 1.345 119 H CB 0.040 29.777 29.762 -0.041 0.000 1.393 119 H HN 0.468 nan 8.280 nan 0.000 0.520 120 E N 0.239 120.483 120.200 0.073 0.000 2.051 120 E HA -0.106 4.247 4.350 0.005 0.000 0.192 120 E C 2.419 179.037 176.600 0.031 0.000 0.991 120 E CA 1.060 57.486 56.400 0.044 0.000 0.799 120 E CB 0.092 29.810 29.700 0.030 0.000 0.748 120 E HN 0.113 nan 8.360 nan 0.000 0.449 121 V N 0.886 120.808 119.914 0.014 0.000 2.261 121 V HA -0.208 3.915 4.120 0.005 0.000 0.246 121 V C 2.390 178.499 176.094 0.024 0.000 1.047 121 V CA 2.076 64.396 62.300 0.033 0.000 1.015 121 V CB -0.997 30.857 31.823 0.051 0.000 0.642 121 V HN 0.431 nan 8.190 nan 0.000 0.446 122 G N -0.713 108.085 108.800 -0.002 0.000 2.448 122 G HA2 -0.237 3.726 3.960 0.005 0.000 0.219 122 G HA3 -0.237 3.726 3.960 0.005 0.000 0.219 122 G C 1.748 176.654 174.900 0.010 0.000 1.127 122 G CA 0.740 45.834 45.100 -0.009 0.000 0.766 122 G HN 0.397 nan 8.290 nan 0.000 0.552 123 R N -0.467 120.049 120.500 0.026 0.000 2.128 123 R HA 0.126 4.469 4.340 0.005 0.000 0.211 123 R C 2.742 179.051 176.300 0.016 0.000 1.067 123 R CA 1.564 57.675 56.100 0.019 0.000 1.010 123 R CB -0.332 29.981 30.300 0.022 0.000 0.922 123 R HN 0.446 nan 8.270 nan 0.000 0.457 124 T N -2.197 112.370 114.554 0.022 0.000 2.969 124 T HA 0.108 4.461 4.350 0.005 0.000 0.250 124 T C 0.297 175.013 174.700 0.026 0.000 1.021 124 T CA -0.085 62.027 62.100 0.021 0.000 1.003 124 T CB 0.305 69.185 68.868 0.020 0.000 1.040 124 T HN 0.327 nan 8.240 nan 0.000 0.492 125 E N 1.003 121.224 120.200 0.035 0.000 3.711 125 E HA 0.233 4.586 4.350 0.005 0.000 0.267 125 E C -2.421 174.215 176.600 0.060 0.000 1.198 125 E CA -1.636 54.791 56.400 0.045 0.000 1.150 125 E CB 1.051 30.779 29.700 0.048 0.000 1.297 125 E HN 0.159 nan 8.360 nan 0.000 0.399 126 P HA -0.245 nan 4.420 nan 0.000 0.223 126 P C 1.128 178.496 177.300 0.114 0.000 1.144 126 P CA 1.169 64.307 63.100 0.063 0.000 0.783 126 P CB 0.205 31.927 31.700 0.036 0.000 0.771 127 E N 0.576 120.835 120.200 0.099 0.000 2.401 127 E HA -0.118 4.235 4.350 0.005 0.000 0.199 127 E C 1.658 178.335 176.600 0.129 0.000 1.023 127 E CA 0.777 57.242 56.400 0.109 0.000 0.859 127 E CB -0.915 28.827 29.700 0.071 0.000 0.780 127 E HN 0.372 nan 8.360 nan 0.000 0.523 128 L N 0.116 121.420 121.223 0.136 0.000 2.640 128 L HA 0.117 4.461 4.340 0.005 0.000 0.230 128 L C 2.102 179.113 176.870 0.234 0.000 1.123 128 L CA -0.254 54.677 54.840 0.152 0.000 0.900 128 L CB -0.105 42.033 42.059 0.131 0.000 1.146 128 L HN 0.046 nan 8.230 nan 0.000 0.484 129 L N 0.158 121.536 121.223 0.260 0.000 2.079 129 L HA -0.187 4.156 4.340 0.005 0.000 0.210 129 L C 2.444 179.602 176.870 0.479 0.000 1.081 129 L CA 1.496 56.522 54.840 0.311 0.000 0.752 129 L CB -0.408 41.726 42.059 0.125 0.000 0.896 129 L HN 0.078 nan 8.230 nan 0.000 0.433 130 V N -0.450 119.770 119.914 0.510 0.000 2.469 130 V HA -0.313 3.810 4.120 0.005 0.000 0.251 130 V C 2.532 178.845 176.094 0.364 0.000 1.064 130 V CA 1.840 64.412 62.300 0.454 0.000 1.066 130 V CB -0.538 31.410 31.823 0.208 0.000 0.667 130 V HN 0.565 nan 8.190 nan 0.000 0.461 131 A N -1.376 121.588 122.820 0.239 0.000 1.930 131 A HA -0.220 4.104 4.320 0.005 0.000 0.217 131 A C 2.084 179.742 177.584 0.123 0.000 1.175 131 A CA 1.781 53.904 52.037 0.143 0.000 0.627 131 A CB -0.787 18.204 19.000 -0.016 0.000 0.815 131 A HN 0.763 nan 8.150 nan 0.000 0.443 132 H N -0.768 118.439 119.070 0.229 0.000 2.403 132 H HA 0.093 4.653 4.556 0.006 0.000 0.298 132 H C 2.566 177.977 175.328 0.138 0.000 1.059 132 H CA 1.222 57.355 56.048 0.142 0.000 1.363 132 H CB -0.298 29.516 29.762 0.086 0.000 1.410 132 H HN 0.529 nan 8.280 nan 0.000 0.528 133 A N 1.012 124.089 122.820 0.429 0.000 1.898 133 A HA -0.220 4.104 4.320 0.005 0.000 0.216 133 A C 2.291 180.161 177.584 0.476 0.000 1.181 133 A CA 1.489 53.841 52.037 0.525 0.000 0.620 133 A CB -1.026 18.529 19.000 0.924 0.000 0.819 133 A HN 0.485 nan 8.150 nan 0.000 0.442 134 Y N 2.071 122.604 120.300 0.387 0.000 2.097 134 Y HA -0.271 4.282 4.550 0.005 0.000 0.282 134 Y C 2.808 178.822 175.900 0.190 0.000 1.152 134 Y CA 2.853 61.156 58.100 0.339 0.000 1.136 134 Y CB -0.977 37.653 38.460 0.284 0.000 0.975 134 Y HN 0.425 nan 8.280 nan 0.000 0.498 135 T N -0.848 113.659 114.554 -0.079 0.000 2.708 135 T HA -0.164 4.189 4.350 0.005 0.000 0.266 135 T C 1.931 176.473 174.700 -0.264 0.000 1.037 135 T CA 1.412 63.337 62.100 -0.292 0.000 1.146 135 T CB -0.329 68.408 68.868 -0.218 0.000 0.865 135 T HN 0.215 nan 8.240 nan 0.000 0.435 136 R N 0.746 121.130 120.500 -0.194 0.000 2.056 136 R HA 0.097 4.440 4.340 0.005 0.000 0.227 136 R C 2.413 178.668 176.300 -0.074 0.000 1.149 136 R CA 1.436 57.405 56.100 -0.218 0.000 0.937 136 R CB -1.384 28.607 30.300 -0.515 0.000 0.835 136 R HN 0.511 nan 8.270 nan 0.000 0.430 137 Y N 1.377 121.740 120.300 0.105 0.000 2.145 137 Y HA -0.046 4.507 4.550 0.006 0.000 0.286 137 Y C 2.482 178.281 175.900 -0.168 0.000 1.145 137 Y CA 0.782 58.885 58.100 0.006 0.000 1.148 137 Y CB -0.842 37.588 38.460 -0.050 0.000 0.981 137 Y HN -0.072 nan 8.280 nan 0.000 0.507 138 L N -0.987 120.197 121.223 -0.065 0.000 2.201 138 L HA -0.109 4.234 4.340 0.005 0.000 0.212 138 L C 2.523 179.341 176.870 -0.087 0.000 1.105 138 L CA 1.213 55.979 54.840 -0.123 0.000 0.775 138 L CB -1.187 40.787 42.059 -0.142 0.000 0.913 138 L HN 0.361 nan 8.230 nan 0.000 0.440 139 G N -0.105 108.642 108.800 -0.088 0.000 2.404 139 G HA2 -0.215 3.748 3.960 0.005 0.000 0.215 139 G HA3 -0.215 3.748 3.960 0.005 0.000 0.215 139 G C 1.799 176.744 174.900 0.076 0.000 1.174 139 G CA 0.761 45.865 45.100 0.008 0.000 0.780 139 G HN 0.439 nan 8.290 nan 0.000 0.537 140 A N 0.474 123.357 122.820 0.104 0.000 1.933 140 A HA 0.112 4.435 4.320 0.005 0.000 0.218 140 A C 2.371 180.018 177.584 0.105 0.000 1.175 140 A CA 1.134 53.276 52.037 0.176 0.000 0.628 140 A CB -0.377 18.800 19.000 0.296 0.000 0.814 140 A HN 0.353 nan 8.150 nan 0.000 0.444 141 L N -0.504 120.669 121.223 -0.083 0.000 2.376 141 L HA -0.084 4.259 4.340 0.005 0.000 0.219 141 L C 2.526 179.375 176.870 -0.036 0.000 1.133 141 L CA 0.914 55.643 54.840 -0.186 0.000 0.816 141 L CB -0.124 41.736 42.059 -0.332 0.000 0.933 141 L HN 0.347 nan 8.230 nan 0.000 0.449 142 S N -0.446 115.268 115.700 0.022 0.000 2.355 142 S HA 0.023 4.496 4.470 0.005 0.000 0.216 142 S C 1.702 176.357 174.600 0.091 0.000 1.037 142 S CA 1.001 59.235 58.200 0.057 0.000 0.955 142 S CB -0.086 63.161 63.200 0.077 0.000 0.877 142 S HN 0.482 nan 8.310 nan 0.000 0.488 143 G N 0.417 109.294 108.800 0.127 0.000 3.233 143 G HA2 0.393 4.356 3.960 0.005 0.000 0.234 143 G HA3 0.393 4.356 3.960 0.005 0.000 0.234 143 G C 1.081 176.088 174.900 0.179 0.000 1.137 143 G CA 0.406 45.591 45.100 0.143 0.000 0.763 143 G HN 0.486 nan 8.290 nan 0.000 0.549 144 G N 0.993 109.914 108.800 0.203 0.000 2.511 144 G HA2 -0.243 3.720 3.960 0.005 0.000 0.216 144 G HA3 -0.243 3.720 3.960 0.005 0.000 0.216 144 G C 1.710 176.773 174.900 0.272 0.000 1.218 144 G CA 0.850 46.133 45.100 0.305 0.000 0.788 144 G HN 0.339 nan 8.290 nan 0.000 0.560 145 Q N 0.161 120.066 119.800 0.174 0.000 2.135 145 Q HA -0.078 4.266 4.340 0.005 0.000 0.204 145 Q C 2.989 179.036 176.000 0.079 0.000 0.981 145 Q CA 1.125 56.997 55.803 0.115 0.000 0.856 145 Q CB -0.792 27.994 28.738 0.081 0.000 0.902 145 Q HN 0.423 nan 8.270 nan 0.000 0.425 146 V N 1.123 121.090 119.914 0.089 0.000 2.295 146 V HA -0.243 3.880 4.120 0.005 0.000 0.246 146 V C 2.451 178.588 176.094 0.073 0.000 1.049 146 V CA 1.457 63.801 62.300 0.073 0.000 1.024 146 V CB -0.668 31.205 31.823 0.083 0.000 0.648 146 V HN 0.255 nan 8.190 nan 0.000 0.447 147 L N -0.082 121.200 121.223 0.099 0.000 2.083 147 L HA -0.196 4.147 4.340 0.005 0.000 0.209 147 L C 2.605 179.438 176.870 -0.062 0.000 1.083 147 L CA 1.840 56.739 54.840 0.099 0.000 0.752 147 L CB -0.621 41.518 42.059 0.133 0.000 0.899 147 L HN 0.353 nan 8.230 nan 0.000 0.433 148 K N 0.981 121.260 120.400 -0.200 0.000 2.032 148 K HA -0.267 4.057 4.320 0.005 0.000 0.209 148 K C 2.253 178.752 176.600 -0.168 0.000 1.048 148 K CA 1.719 57.788 56.287 -0.363 0.000 0.927 148 K CB -0.043 32.370 32.500 -0.145 0.000 0.712 148 K HN 0.120 nan 8.250 nan 0.000 0.441 149 K N 0.800 121.158 120.400 -0.070 0.000 2.057 149 K HA -0.138 4.186 4.320 0.005 0.000 0.207 149 K C 2.097 178.663 176.600 -0.057 0.000 1.049 149 K CA 1.621 57.879 56.287 -0.049 0.000 0.931 149 K CB -0.144 32.347 32.500 -0.016 0.000 0.714 149 K HN 0.203 nan 8.250 nan 0.000 0.440 150 I N 1.094 121.650 120.570 -0.024 0.000 2.226 150 I HA -0.266 3.907 4.170 0.005 0.000 0.245 150 I C 2.556 178.599 176.117 -0.123 0.000 1.100 150 I CA 1.207 62.491 61.300 -0.027 0.000 1.374 150 I CB -0.415 37.639 38.000 0.089 0.000 1.057 150 I HN 0.285 nan 8.210 nan 0.000 0.413 151 A N 0.295 123.038 122.820 -0.128 0.000 1.877 151 A HA -0.256 4.067 4.320 0.005 0.000 0.216 151 A C 2.261 179.675 177.584 -0.283 0.000 1.186 151 A CA 1.549 53.405 52.037 -0.302 0.000 0.620 151 A CB -0.692 18.114 19.000 -0.323 0.000 0.822 151 A HN 0.454 nan 8.150 nan 0.000 0.443 152 Q N -0.694 118.990 119.800 -0.193 0.000 2.112 152 Q HA -0.239 4.105 4.340 0.005 0.000 0.206 152 Q C 2.210 178.138 176.000 -0.119 0.000 0.987 152 Q CA 1.952 57.673 55.803 -0.136 0.000 0.858 152 Q CB -0.209 28.471 28.738 -0.097 0.000 0.905 152 Q HN 0.735 nan 8.270 nan 0.000 0.420 153 K N 0.156 120.486 120.400 -0.117 0.000 2.057 153 K HA -0.093 4.230 4.320 0.005 0.000 0.206 153 K C 1.965 178.494 176.600 -0.118 0.000 1.050 153 K CA 1.082 57.309 56.287 -0.099 0.000 0.935 153 K CB -0.055 32.395 32.500 -0.084 0.000 0.715 153 K HN 0.159 nan 8.250 nan 0.000 0.439 154 A N 0.820 123.538 122.820 -0.169 0.000 1.930 154 A HA 0.019 4.342 4.320 0.005 0.000 0.215 154 A C 1.971 179.454 177.584 -0.169 0.000 1.176 154 A CA 0.759 52.681 52.037 -0.191 0.000 0.632 154 A CB -0.318 18.510 19.000 -0.287 0.000 0.819 154 A HN 0.279 nan 8.150 nan 0.000 0.445 155 L N -1.094 120.018 121.223 -0.185 0.000 2.313 155 L HA -0.030 4.314 4.340 0.005 0.000 0.214 155 L C 0.519 177.374 176.870 -0.024 0.000 1.119 155 L CA 0.563 55.342 54.840 -0.102 0.000 0.809 155 L CB -0.446 41.547 42.059 -0.109 0.000 0.933 155 L HN 0.361 nan 8.230 nan 0.000 0.449 156 D N 1.383 121.753 120.400 -0.049 0.000 2.735 156 D HA -0.192 4.452 4.640 0.005 0.000 0.235 156 D C -0.010 176.286 176.300 -0.006 0.000 1.175 156 D CA 0.452 54.433 54.000 -0.031 0.000 0.683 156 D CB -0.860 39.922 40.800 -0.028 0.000 1.008 156 D HN 0.107 nan 8.370 nan 0.000 0.416 157 L N 0.631 121.849 121.223 -0.009 0.000 2.473 157 L HA 0.318 4.662 4.340 0.005 0.000 0.268 157 L C -0.709 176.153 176.870 -0.013 0.000 1.215 157 L CA -1.244 53.596 54.840 0.000 0.000 0.823 157 L CB -0.188 41.835 42.059 -0.059 0.000 1.099 157 L HN 0.196 nan 8.230 nan 0.000 0.483 158 P HA 0.062 nan 4.420 nan 0.000 0.274 158 P C -0.521 176.758 177.300 -0.036 0.000 1.256 158 P CA -0.525 62.577 63.100 0.003 0.000 0.795 158 P CB 0.717 32.443 31.700 0.044 0.000 1.038 159 S N -1.481 114.199 115.700 -0.034 0.000 3.697 159 S HA 0.133 4.607 4.470 0.005 0.000 0.207 159 S C 0.782 175.349 174.600 -0.054 0.000 1.459 159 S CA -0.234 57.935 58.200 -0.050 0.000 1.122 159 S CB -1.366 61.812 63.200 -0.037 0.000 1.311 159 S HN 0.458 nan 8.310 nan 0.000 0.487 160 S N -0.124 115.531 115.700 -0.076 0.000 2.554 160 S HA 0.490 4.963 4.470 0.005 0.000 0.226 160 S C 1.367 175.892 174.600 -0.125 0.000 0.980 160 S CA -0.067 58.093 58.200 -0.068 0.000 0.939 160 S CB -0.348 62.852 63.200 -0.000 0.000 0.832 160 S HN 1.484 nan 8.310 nan 0.000 0.486 161 G N 1.029 109.732 108.800 -0.162 0.000 2.249 161 G HA2 -0.235 3.728 3.960 0.005 0.000 0.273 161 G HA3 -0.235 3.728 3.960 0.005 0.000 0.273 161 G C -0.295 174.467 174.900 -0.230 0.000 1.036 161 G CA 0.564 45.565 45.100 -0.165 0.000 0.824 161 G HN 0.666 nan 8.290 nan 0.000 0.504 162 E N -2.577 117.366 120.200 -0.428 0.000 2.449 162 E HA 0.628 4.981 4.350 0.005 0.000 0.278 162 E C 0.854 176.879 176.600 -0.959 0.000 0.992 162 E CA -0.659 55.419 56.400 -0.536 0.000 0.807 162 E CB 1.487 30.914 29.700 -0.455 0.000 1.350 162 E HN 1.192 nan 8.360 nan 0.000 0.462 163 G N 0.122 108.569 108.800 -0.589 0.000 2.278 163 G HA2 -0.223 3.741 3.960 0.005 0.000 0.210 163 G HA3 -0.223 3.741 3.960 0.005 0.000 0.210 163 G C 0.379 175.483 174.900 0.340 0.000 1.000 163 G CA 0.012 44.905 45.100 -0.345 0.000 0.635 163 G HN 0.340 nan 8.290 nan 0.000 0.495 164 L N 0.667 122.013 121.223 0.206 0.000 3.267 164 L HA 0.548 4.892 4.340 0.005 0.000 0.289 164 L C 2.288 179.355 176.870 0.329 0.000 1.260 164 L CA 0.431 55.543 54.840 0.453 0.000 1.034 164 L CB 0.559 42.824 42.059 0.343 0.000 1.413 164 L HN 0.263 nan 8.230 nan 0.000 0.594 165 A N 0.598 123.505 122.820 0.145 0.000 1.978 165 A HA -0.261 4.063 4.320 0.005 0.000 0.220 165 A C 1.978 179.511 177.584 -0.085 0.000 1.170 165 A CA 1.496 53.538 52.037 0.009 0.000 0.636 165 A CB -0.533 18.441 19.000 -0.044 0.000 0.810 165 A HN 0.508 nan 8.150 nan 0.000 0.448 166 F N -0.095 119.735 119.950 -0.201 0.000 2.192 166 F HA -0.189 4.341 4.527 0.005 0.000 0.301 166 F C 1.365 176.769 175.800 -0.660 0.000 1.079 166 F CA 1.441 59.139 58.000 -0.503 0.000 1.303 166 F CB -0.353 38.289 39.000 -0.596 0.000 1.024 166 F HN 0.206 nan 8.300 nan 0.000 0.494 167 F N 0.005 119.802 119.950 -0.256 0.000 2.811 167 F HA 0.130 4.661 4.527 0.006 0.000 0.301 167 F C 0.679 176.324 175.800 -0.259 0.000 1.151 167 F CA 0.406 58.250 58.000 -0.260 0.000 1.412 167 F CB -0.556 38.475 39.000 0.051 0.000 1.113 167 F HN -0.287 nan 8.300 nan 0.000 0.579 168 T N 0.171 114.571 114.554 -0.257 0.000 2.812 168 T HA 0.368 4.721 4.350 0.005 0.000 0.282 168 T C -0.843 173.625 174.700 -0.386 0.000 0.990 168 T CA -0.332 61.665 62.100 -0.172 0.000 0.960 168 T CB 0.802 69.624 68.868 -0.078 0.000 0.948 168 T HN -0.238 nan 8.240 nan 0.000 0.438 169 F N 5.271 125.090 119.950 -0.218 0.000 2.309 169 F HA 0.298 4.828 4.527 0.005 0.000 0.366 169 F C -1.047 174.633 175.800 -0.200 0.000 1.104 169 F CA -2.319 55.523 58.000 -0.264 0.000 1.179 169 F CB 1.215 40.027 39.000 -0.313 0.000 1.437 169 F HN 0.407 nan 8.300 nan 0.000 0.528 170 P HA -0.150 nan 4.420 nan 0.000 0.222 170 P C 0.167 177.446 177.300 -0.035 0.000 1.147 170 P CA 1.352 64.422 63.100 -0.050 0.000 0.790 170 P CB 0.231 31.890 31.700 -0.068 0.000 0.780 171 N N -0.510 118.165 118.700 -0.042 0.000 2.314 171 N HA 0.192 4.936 4.740 0.005 0.000 0.200 171 N C 0.140 175.598 175.510 -0.086 0.000 1.135 171 N CA -0.116 52.909 53.050 -0.041 0.000 0.835 171 N CB 0.016 38.494 38.487 -0.016 0.000 0.989 171 N HN 0.203 nan 8.380 nan 0.000 0.478 172 I N 0.510 121.017 120.570 -0.105 0.000 2.448 172 I HA 0.263 4.437 4.170 0.005 0.000 0.281 172 I C 0.685 176.763 176.117 -0.066 0.000 1.027 172 I CA -0.446 60.761 61.300 -0.154 0.000 1.111 172 I CB 1.724 39.524 38.000 -0.333 0.000 1.236 172 I HN 0.001 nan 8.210 nan 0.000 0.452 173 A N 3.963 126.766 122.820 -0.029 0.000 1.929 173 A HA -0.007 4.316 4.320 0.005 0.000 0.216 173 A C 1.165 178.745 177.584 -0.006 0.000 1.176 173 A CA 1.026 53.057 52.037 -0.010 0.000 0.628 173 A CB 0.086 19.087 19.000 0.002 0.000 0.816 173 A HN 0.547 nan 8.150 nan 0.000 0.444 174 S N -1.860 113.839 115.700 -0.001 0.000 2.707 174 S HA 0.560 5.034 4.470 0.005 0.000 0.303 174 S C 0.720 175.326 174.600 0.010 0.000 1.132 174 S CA -0.019 58.185 58.200 0.006 0.000 1.046 174 S CB 1.320 64.529 63.200 0.015 0.000 1.004 174 S HN 0.746 nan 8.310 nan 0.000 0.483 175 A N 4.213 127.025 122.820 -0.012 0.000 1.940 175 A HA -0.024 4.299 4.320 0.005 0.000 0.219 175 A C 2.062 179.657 177.584 0.017 0.000 1.176 175 A CA 2.457 54.478 52.037 -0.027 0.000 0.631 175 A CB -1.374 17.599 19.000 -0.046 0.000 0.814 175 A HN 0.783 nan 8.150 nan 0.000 0.446 176 T N 0.093 114.656 114.554 0.014 0.000 2.674 176 T HA -0.135 4.218 4.350 0.005 0.000 0.265 176 T C 1.917 176.624 174.700 0.011 0.000 1.039 176 T CA 1.776 63.884 62.100 0.013 0.000 1.150 176 T CB -0.218 68.656 68.868 0.010 0.000 0.864 176 T HN 0.579 nan 8.240 nan 0.000 0.427 177 K N 0.216 120.626 120.400 0.018 0.000 2.097 177 K HA -0.016 4.308 4.320 0.005 0.000 0.205 177 K C 2.003 178.599 176.600 -0.007 0.000 1.050 177 K CA 1.047 57.338 56.287 0.007 0.000 0.938 177 K CB -0.299 32.211 32.500 0.017 0.000 0.718 177 K HN 0.271 nan 8.250 nan 0.000 0.442 178 F N 2.519 122.403 119.950 -0.111 0.000 2.146 178 F HA -0.126 4.404 4.527 0.006 0.000 0.298 178 F C 1.828 177.543 175.800 -0.142 0.000 1.096 178 F CA 1.453 59.351 58.000 -0.170 0.000 1.275 178 F CB 0.054 38.912 39.000 -0.236 0.000 1.008 178 F HN -0.185 nan 8.300 nan 0.000 0.480 179 K N -0.051 120.299 120.400 -0.083 0.000 2.103 179 K HA -0.232 4.092 4.320 0.005 0.000 0.207 179 K C 2.060 178.592 176.600 -0.113 0.000 1.048 179 K CA 1.894 58.126 56.287 -0.093 0.000 0.930 179 K CB -0.323 32.183 32.500 0.010 0.000 0.716 179 K HN 0.462 nan 8.250 nan 0.000 0.444 180 Q N 0.495 120.233 119.800 -0.104 0.000 2.096 180 Q HA -0.183 4.160 4.340 0.005 0.000 0.204 180 Q C 2.182 178.099 176.000 -0.138 0.000 0.982 180 Q CA 1.262 57.014 55.803 -0.085 0.000 0.850 180 Q CB -0.180 28.523 28.738 -0.059 0.000 0.901 180 Q HN 0.198 nan 8.270 nan 0.000 0.422 181 L N -0.575 120.502 121.223 -0.243 0.000 2.056 181 L HA -0.161 4.182 4.340 0.005 0.000 0.207 181 L C 2.095 178.763 176.870 -0.337 0.000 1.078 181 L CA 1.686 56.354 54.840 -0.288 0.000 0.749 181 L CB -0.647 41.182 42.059 -0.384 0.000 0.901 181 L HN 0.147 nan 8.230 nan 0.000 0.433 182 Y N 0.506 120.407 120.300 -0.665 0.000 2.145 182 Y HA -0.216 4.337 4.550 0.005 0.000 0.286 182 Y C 2.717 178.507 175.900 -0.183 0.000 1.145 182 Y CA 1.911 59.708 58.100 -0.504 0.000 1.148 182 Y CB -0.118 38.005 38.460 -0.561 0.000 0.981 182 Y HN 0.149 nan 8.280 nan 0.000 0.507 183 R N -1.090 119.392 120.500 -0.029 0.000 2.096 183 R HA -0.174 4.169 4.340 0.005 0.000 0.235 183 R C 2.650 178.896 176.300 -0.090 0.000 1.127 183 R CA 1.371 57.457 56.100 -0.024 0.000 0.968 183 R CB -0.710 29.602 30.300 0.021 0.000 0.861 183 R HN 0.266 nan 8.270 nan 0.000 0.440 184 S N 0.491 116.132 115.700 -0.098 0.000 2.356 184 S HA -0.121 4.352 4.470 0.005 0.000 0.223 184 S C 1.987 176.526 174.600 -0.101 0.000 1.032 184 S CA 1.048 59.197 58.200 -0.085 0.000 1.005 184 S CB 0.008 63.165 63.200 -0.072 0.000 0.867 184 S HN 0.190 nan 8.310 nan 0.000 0.449 185 R N 0.556 120.975 120.500 -0.135 0.000 2.096 185 R HA 0.075 4.418 4.340 0.005 0.000 0.235 185 R C 2.355 178.539 176.300 -0.193 0.000 1.127 185 R CA 1.251 57.270 56.100 -0.135 0.000 0.968 185 R CB -0.890 29.353 30.300 -0.094 0.000 0.861 185 R HN 0.534 nan 8.270 nan 0.000 0.440 186 M N 0.707 120.153 119.600 -0.257 0.000 2.117 186 M HA -0.132 4.351 4.480 0.005 0.000 0.262 186 M C 1.291 177.510 176.300 -0.135 0.000 1.065 186 M CA 1.379 56.546 55.300 -0.223 0.000 1.114 186 M CB -0.298 32.182 32.600 -0.200 0.000 1.361 186 M HN 0.021 nan 8.290 nan 0.000 0.408 187 N N 0.118 118.753 118.700 -0.108 0.000 2.512 187 N HA -0.064 4.679 4.740 0.005 0.000 0.183 187 N C 1.640 177.111 175.510 -0.065 0.000 1.073 187 N CA 1.400 54.404 53.050 -0.076 0.000 0.911 187 N CB -0.276 38.174 38.487 -0.061 0.000 0.964 187 N HN 0.392 nan 8.380 nan 0.000 0.447 188 S N -0.595 115.060 115.700 -0.074 0.000 2.548 188 S HA 0.120 4.593 4.470 0.005 0.000 0.215 188 S C 0.660 175.226 174.600 -0.057 0.000 0.976 188 S CA -0.372 57.793 58.200 -0.058 0.000 0.908 188 S CB -0.014 63.152 63.200 -0.056 0.000 0.781 188 S HN -0.038 nan 8.310 nan 0.000 0.519 189 L N 3.015 124.196 121.223 -0.070 0.000 2.499 189 L HA 0.281 4.624 4.340 0.005 0.000 0.273 189 L C 0.243 177.090 176.870 -0.037 0.000 1.195 189 L CA 0.661 55.466 54.840 -0.059 0.000 0.882 189 L CB 0.096 42.113 42.059 -0.069 0.000 1.133 189 L HN 0.327 nan 8.230 nan 0.000 0.483 190 E N 5.957 126.142 120.200 -0.025 0.000 2.156 190 E HA 0.610 4.964 4.350 0.005 0.000 0.279 190 E C -0.495 176.101 176.600 -0.007 0.000 0.965 190 E CA -0.318 56.073 56.400 -0.016 0.000 0.789 190 E CB 1.334 31.027 29.700 -0.012 0.000 1.098 190 E HN 0.566 nan 8.360 nan 0.000 0.397 191 M N -0.569 119.027 119.600 -0.007 0.000 2.534 191 M HA 0.387 4.870 4.480 0.005 0.000 0.280 191 M C -0.431 175.868 176.300 -0.002 0.000 1.217 191 M CA -1.073 54.227 55.300 -0.000 0.000 0.893 191 M CB 1.666 34.267 32.600 0.002 0.000 1.730 191 M HN 0.338 nan 8.290 nan 0.000 0.483 192 T N -1.819 112.736 114.554 0.002 0.000 2.766 192 T HA 0.409 4.762 4.350 0.005 0.000 0.295 192 T C -2.199 172.500 174.700 -0.001 0.000 1.024 192 T CA -1.023 61.077 62.100 0.000 0.000 1.018 192 T CB 0.260 69.129 68.868 0.003 0.000 1.002 192 T HN 0.566 nan 8.240 nan 0.000 0.532 193 P HA -0.021 nan 4.420 nan 0.000 0.216 193 P C 1.674 178.974 177.300 -0.002 0.000 1.150 193 P CA 1.419 64.517 63.100 -0.004 0.000 0.837 193 P CB -0.310 31.388 31.700 -0.004 0.000 0.786 194 A N -0.588 122.233 122.820 0.001 0.000 1.858 194 A HA -0.168 4.155 4.320 0.005 0.000 0.216 194 A C 2.346 179.934 177.584 0.007 0.000 1.190 194 A CA 1.930 53.969 52.037 0.004 0.000 0.617 194 A CB -1.691 17.312 19.000 0.005 0.000 0.827 194 A HN 0.022 nan 8.150 nan 0.000 0.443 195 V N 0.115 120.034 119.914 0.009 0.000 2.343 195 V HA -0.251 3.873 4.120 0.005 0.000 0.247 195 V C 2.654 178.755 176.094 0.011 0.000 1.051 195 V CA 2.240 64.549 62.300 0.014 0.000 1.036 195 V CB -0.833 31.001 31.823 0.018 0.000 0.654 195 V HN 0.650 nan 8.190 nan 0.000 0.451 196 R N -0.151 120.351 120.500 0.003 0.000 2.105 196 R HA -0.263 4.080 4.340 0.005 0.000 0.239 196 R C 2.393 178.689 176.300 -0.006 0.000 1.135 196 R CA 2.065 58.162 56.100 -0.005 0.000 0.967 196 R CB -0.207 30.085 30.300 -0.012 0.000 0.861 196 R HN 0.484 nan 8.270 nan 0.000 0.442 197 Q N 0.760 120.559 119.800 -0.002 0.000 2.084 197 Q HA -0.112 4.231 4.340 0.005 0.000 0.202 197 Q C 1.874 177.875 176.000 0.003 0.000 0.978 197 Q CA 1.758 57.559 55.803 -0.002 0.000 0.844 197 Q CB -0.062 28.675 28.738 -0.001 0.000 0.898 197 Q HN 0.292 nan 8.270 nan 0.000 0.426 198 R N -0.896 119.610 120.500 0.009 0.000 2.148 198 R HA -0.024 4.319 4.340 0.005 0.000 0.227 198 R C 2.211 178.523 176.300 0.019 0.000 1.103 198 R CA 1.085 57.195 56.100 0.016 0.000 0.983 198 R CB -0.161 30.153 30.300 0.023 0.000 0.874 198 R HN 0.157 nan 8.270 nan 0.000 0.451 199 V N 1.408 121.331 119.914 0.016 0.000 2.358 199 V HA -0.238 3.885 4.120 0.005 0.000 0.246 199 V C 2.282 178.376 176.094 0.001 0.000 1.047 199 V CA 1.425 63.735 62.300 0.017 0.000 1.035 199 V CB -0.317 31.513 31.823 0.012 0.000 0.658 199 V HN 0.237 nan 8.190 nan 0.000 0.452 200 I N 0.151 120.717 120.570 -0.008 0.000 2.226 200 I HA -0.201 3.972 4.170 0.005 0.000 0.245 200 I C 2.497 178.619 176.117 0.008 0.000 1.100 200 I CA 1.633 62.927 61.300 -0.010 0.000 1.374 200 I CB -1.217 36.773 38.000 -0.017 0.000 1.057 200 I HN 0.476 nan 8.210 nan 0.000 0.413 201 E N 0.366 120.570 120.200 0.008 0.000 2.106 201 E HA -0.254 4.099 4.350 0.005 0.000 0.192 201 E C 1.995 178.602 176.600 0.013 0.000 0.984 201 E CA 0.960 57.367 56.400 0.012 0.000 0.806 201 E CB -0.050 29.656 29.700 0.010 0.000 0.750 201 E HN 0.332 nan 8.360 nan 0.000 0.458 202 E N 0.992 121.194 120.200 0.003 0.000 2.150 202 E HA -0.125 4.228 4.350 0.005 0.000 0.193 202 E C 1.795 178.344 176.600 -0.085 0.000 0.985 202 E CA 1.117 57.498 56.400 -0.031 0.000 0.814 202 E CB -0.137 29.548 29.700 -0.024 0.000 0.752 202 E HN 0.252 nan 8.360 nan 0.000 0.466 203 A N 0.750 123.568 122.820 -0.004 0.000 1.902 203 A HA -0.202 4.121 4.320 0.005 0.000 0.217 203 A C 2.016 179.736 177.584 0.225 0.000 1.181 203 A CA 1.713 53.816 52.037 0.111 0.000 0.623 203 A CB -0.361 18.757 19.000 0.196 0.000 0.818 203 A HN 0.182 nan 8.150 nan 0.000 0.443 204 K N -0.946 119.542 120.400 0.145 0.000 2.097 204 K HA -0.082 4.242 4.320 0.005 0.000 0.205 204 K C 2.073 178.744 176.600 0.118 0.000 1.050 204 K CA 1.643 58.016 56.287 0.144 0.000 0.938 204 K CB -0.402 32.129 32.500 0.051 0.000 0.718 204 K HN 0.439 nan 8.250 nan 0.000 0.442 205 T N 1.224 115.802 114.554 0.040 0.000 2.746 205 T HA -0.160 4.193 4.350 0.005 0.000 0.267 205 T C 1.975 176.636 174.700 -0.065 0.000 1.039 205 T CA 1.386 63.480 62.100 -0.009 0.000 1.142 205 T CB -0.242 68.622 68.868 -0.006 0.000 0.866 205 T HN 0.336 nan 8.240 nan 0.000 0.444 206 A N 0.792 123.560 122.820 -0.086 0.000 1.883 206 A HA -0.044 4.279 4.320 0.005 0.000 0.217 206 A C 1.988 179.419 177.584 -0.254 0.000 1.186 206 A CA 1.432 53.354 52.037 -0.192 0.000 0.624 206 A CB -1.043 17.818 19.000 -0.231 0.000 0.822 206 A HN 0.472 nan 8.150 nan 0.000 0.444 207 F N -0.014 119.865 119.950 -0.119 0.000 2.134 207 F HA -0.127 4.403 4.527 0.006 0.000 0.299 207 F C 2.173 177.880 175.800 -0.155 0.000 1.097 207 F CA 1.515 59.452 58.000 -0.104 0.000 1.264 207 F CB -0.385 38.596 39.000 -0.030 0.000 1.001 207 F HN 0.096 nan 8.300 nan 0.000 0.479 208 L N -0.566 120.684 121.223 0.045 0.000 2.079 208 L HA -0.256 4.088 4.340 0.005 0.000 0.210 208 L C 2.342 179.111 176.870 -0.170 0.000 1.081 208 L CA 1.118 55.934 54.840 -0.040 0.000 0.752 208 L CB -0.751 41.289 42.059 -0.030 0.000 0.896 208 L HN 0.197 nan 8.230 nan 0.000 0.433 209 L N -0.506 120.532 121.223 -0.309 0.000 2.083 209 L HA -0.201 4.142 4.340 0.005 0.000 0.209 209 L C 2.398 178.973 176.870 -0.491 0.000 1.083 209 L CA 1.009 55.556 54.840 -0.489 0.000 0.752 209 L CB -0.547 40.955 42.059 -0.930 0.000 0.899 209 L HN 0.382 nan 8.230 nan 0.000 0.433 210 N N 0.190 118.595 118.700 -0.492 0.000 2.171 210 N HA -0.101 4.642 4.740 0.005 0.000 0.184 210 N C 1.948 176.973 175.510 -0.807 0.000 1.021 210 N CA 1.281 53.974 53.050 -0.596 0.000 0.854 210 N CB 0.012 38.184 38.487 -0.525 0.000 0.994 210 N HN 0.330 nan 8.380 nan 0.000 0.426 211 I N 1.765 122.111 120.570 -0.373 0.000 2.226 211 I HA -0.278 3.895 4.170 0.005 0.000 0.245 211 I C 2.295 178.353 176.117 -0.097 0.000 1.100 211 I CA 1.163 62.395 61.300 -0.114 0.000 1.374 211 I CB -0.249 37.775 38.000 0.040 0.000 1.057 211 I HN 0.134 nan 8.210 nan 0.000 0.413 212 Q N 0.148 119.864 119.800 -0.141 0.000 2.124 212 Q HA -0.237 4.107 4.340 0.005 0.000 0.202 212 Q C 2.269 178.201 176.000 -0.113 0.000 0.977 212 Q CA 1.383 57.127 55.803 -0.098 0.000 0.850 212 Q CB -0.253 28.416 28.738 -0.114 0.000 0.901 212 Q HN 0.393 nan 8.270 nan 0.000 0.429 213 L N -0.037 121.060 121.223 -0.211 0.000 2.017 213 L HA -0.151 4.192 4.340 0.005 0.000 0.208 213 L C 1.831 178.630 176.870 -0.119 0.000 1.073 213 L CA 1.719 56.443 54.840 -0.193 0.000 0.745 213 L CB -0.507 41.397 42.059 -0.257 0.000 0.894 213 L HN 0.061 nan 8.230 nan 0.000 0.432 214 F N 0.655 120.543 119.950 -0.105 0.000 2.126 214 F HA -0.175 4.355 4.527 0.005 0.000 0.299 214 F C 2.521 178.279 175.800 -0.069 0.000 1.096 214 F CA 1.477 59.398 58.000 -0.131 0.000 1.255 214 F CB -1.169 37.849 39.000 0.029 0.000 0.997 214 F HN 0.262 nan 8.300 nan 0.000 0.479 215 E N -0.208 120.093 120.200 0.169 0.000 2.110 215 E HA -0.227 4.126 4.350 0.005 0.000 0.193 215 E C 2.148 178.784 176.600 0.060 0.000 0.988 215 E CA 1.176 57.645 56.400 0.114 0.000 0.804 215 E CB -0.296 29.451 29.700 0.078 0.000 0.745 215 E HN 0.511 nan 8.360 nan 0.000 0.458 216 E N 1.070 121.275 120.200 0.009 0.000 2.047 216 E HA -0.176 4.177 4.350 0.005 0.000 0.191 216 E C 2.188 178.780 176.600 -0.013 0.000 0.987 216 E CA 0.637 57.028 56.400 -0.014 0.000 0.799 216 E CB 0.032 29.702 29.700 -0.049 0.000 0.752 216 E HN 0.213 nan 8.360 nan 0.000 0.449 217 L N 0.672 121.850 121.223 -0.074 0.000 2.083 217 L HA -0.212 4.131 4.340 0.005 0.000 0.209 217 L C 2.804 179.699 176.870 0.042 0.000 1.083 217 L CA 1.186 55.948 54.840 -0.129 0.000 0.752 217 L CB -0.480 41.259 42.059 -0.534 0.000 0.899 217 L HN 0.229 nan 8.230 nan 0.000 0.433 218 Q N 0.629 120.502 119.800 0.121 0.000 2.124 218 Q HA -0.245 4.098 4.340 0.005 0.000 0.202 218 Q C 2.017 178.120 176.000 0.171 0.000 0.977 218 Q CA 1.799 57.749 55.803 0.245 0.000 0.850 218 Q CB -0.087 28.797 28.738 0.243 0.000 0.901 218 Q HN 0.453 nan 8.270 nan 0.000 0.429 219 E N -0.670 119.602 120.200 0.119 0.000 2.072 219 E HA -0.141 4.213 4.350 0.005 0.000 0.191 219 E C 1.856 178.546 176.600 0.149 0.000 0.985 219 E CA 0.921 57.384 56.400 0.106 0.000 0.801 219 E CB -0.100 29.629 29.700 0.049 0.000 0.750 219 E HN 0.437 nan 8.360 nan 0.000 0.452 220 L N 0.456 121.755 121.223 0.126 0.000 2.131 220 L HA -0.165 4.178 4.340 0.005 0.000 0.210 220 L C 2.287 179.304 176.870 0.245 0.000 1.092 220 L CA 0.753 55.693 54.840 0.166 0.000 0.759 220 L CB -0.161 41.959 42.059 0.101 0.000 0.903 220 L HN 0.240 nan 8.230 nan 0.000 0.435 221 L N -1.154 120.189 121.223 0.201 0.000 2.509 221 L HA -0.007 4.336 4.340 0.005 0.000 0.222 221 L C 1.973 178.912 176.870 0.114 0.000 1.123 221 L CA 1.074 56.011 54.840 0.162 0.000 0.856 221 L CB -0.209 41.968 42.059 0.198 0.000 0.985 221 L HN 0.386 nan 8.230 nan 0.000 0.456 222 T N -6.271 108.375 114.554 0.153 0.000 3.009 222 T HA 0.192 4.546 4.350 0.005 0.000 0.267 222 T C 0.442 175.242 174.700 0.167 0.000 0.942 222 T CA -0.355 61.806 62.100 0.101 0.000 0.883 222 T CB 0.081 69.007 68.868 0.097 0.000 1.192 222 T HN 0.271 nan 8.240 nan 0.000 0.524 223 H N 0.000 119.097 119.070 0.046 0.000 2.539 223 H HA 0.000 4.559 4.556 0.005 0.000 0.296 223 H CA 0.000 56.069 56.048 0.035 0.000 1.023 223 H CB 0.000 29.780 29.762 0.030 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496