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 1oze_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 0.000 177.288 177.300 -0.021 0.000 1.155 10 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 10 P CB 0.000 31.688 31.700 -0.019 0.000 0.726 11 Q N -0.076 119.713 119.800 -0.020 0.000 2.020 11 Q HA 0.024 4.367 4.340 0.006 0.000 0.198 11 Q C 0.009 175.993 176.000 -0.027 0.000 0.974 11 Q CA 1.514 57.304 55.803 -0.021 0.000 0.829 11 Q CB -0.139 28.588 28.738 -0.018 0.000 0.894 11 Q HN 0.444 nan 8.270 nan 0.000 0.433 12 D N 0.146 120.529 120.400 -0.029 0.000 2.390 12 D HA -0.034 4.609 4.640 0.006 0.000 0.249 12 D C 1.033 177.303 176.300 -0.050 0.000 1.144 12 D CA -0.047 53.930 54.000 -0.037 0.000 0.880 12 D CB 1.171 41.951 40.800 -0.033 0.000 1.182 12 D HN 0.098 nan 8.370 nan 0.000 0.451 13 L N 3.939 125.125 121.223 -0.062 0.000 1.997 13 L HA -0.298 4.045 4.340 0.006 0.000 0.216 13 L C 2.222 179.016 176.870 -0.127 0.000 1.074 13 L CA 2.322 57.110 54.840 -0.087 0.000 0.763 13 L CB -1.032 40.974 42.059 -0.089 0.000 0.890 13 L HN 0.531 nan 8.230 nan 0.000 0.434 14 S N -1.595 114.034 115.700 -0.118 0.000 2.374 14 S HA -0.217 4.256 4.470 0.006 0.000 0.227 14 S C 1.877 176.424 174.600 -0.089 0.000 1.037 14 S CA 1.305 59.426 58.200 -0.131 0.000 1.024 14 S CB -0.723 62.453 63.200 -0.041 0.000 0.861 14 S HN 0.578 nan 8.310 nan 0.000 0.456 15 E N 1.701 121.871 120.200 -0.051 0.000 2.107 15 E HA 0.098 4.451 4.350 0.006 0.000 0.191 15 E C 2.434 179.013 176.600 -0.034 0.000 0.982 15 E CA 1.072 57.457 56.400 -0.026 0.000 0.809 15 E CB -0.625 29.064 29.700 -0.019 0.000 0.756 15 E HN 0.667 nan 8.360 nan 0.000 0.459 16 A N 1.026 123.814 122.820 -0.054 0.000 1.898 16 A HA -0.107 4.216 4.320 0.006 0.000 0.216 16 A C 2.361 179.911 177.584 -0.056 0.000 1.181 16 A CA 0.856 52.864 52.037 -0.049 0.000 0.620 16 A CB -0.605 18.365 19.000 -0.050 0.000 0.819 16 A HN 0.164 nan 8.150 nan 0.000 0.442 17 L N -0.484 120.673 121.223 -0.110 0.000 2.017 17 L HA -0.211 4.132 4.340 0.006 0.000 0.208 17 L C 2.676 179.555 176.870 0.015 0.000 1.073 17 L CA 2.014 56.780 54.840 -0.124 0.000 0.745 17 L CB -0.449 41.332 42.059 -0.464 0.000 0.894 17 L HN 0.485 nan 8.230 nan 0.000 0.432 18 K N 0.448 120.878 120.400 0.050 0.000 2.063 18 K HA -0.277 4.047 4.320 0.006 0.000 0.208 18 K C 2.057 178.682 176.600 0.041 0.000 1.048 18 K CA 1.981 58.348 56.287 0.133 0.000 0.928 18 K CB -0.066 32.508 32.500 0.123 0.000 0.713 18 K HN 0.309 nan 8.250 nan 0.000 0.442 19 E N -0.264 119.941 120.200 0.008 0.000 2.106 19 E HA -0.140 4.214 4.350 0.006 0.000 0.192 19 E C 1.596 178.182 176.600 -0.024 0.000 0.984 19 E CA 0.937 57.330 56.400 -0.012 0.000 0.806 19 E CB -0.098 29.593 29.700 -0.014 0.000 0.750 19 E HN 0.437 nan 8.360 nan 0.000 0.458 20 A N 0.305 123.113 122.820 -0.021 0.000 2.167 20 A HA -0.058 4.265 4.320 0.006 0.000 0.214 20 A C 2.035 179.587 177.584 -0.055 0.000 1.151 20 A CA 1.466 53.486 52.037 -0.028 0.000 0.735 20 A CB -0.326 18.664 19.000 -0.017 0.000 0.802 20 A HN 0.420 nan 8.150 nan 0.000 0.467 21 T N -3.877 110.629 114.554 -0.080 0.000 3.044 21 T HA 0.187 4.541 4.350 0.006 0.000 0.260 21 T C 1.452 175.974 174.700 -0.297 0.000 1.019 21 T CA 0.499 62.452 62.100 -0.245 0.000 0.921 21 T CB 0.060 68.752 68.868 -0.294 0.000 1.053 21 T HN 0.399 nan 8.240 nan 0.000 0.533 22 K N 1.954 122.268 120.400 -0.143 0.000 2.074 22 K HA -0.219 4.104 4.320 0.006 0.000 0.209 22 K C 2.410 178.960 176.600 -0.083 0.000 1.048 22 K CA 1.917 58.140 56.287 -0.107 0.000 0.926 22 K CB -0.083 32.375 32.500 -0.069 0.000 0.713 22 K HN 0.564 nan 8.250 nan 0.000 0.444 23 E N 1.097 121.247 120.200 -0.083 0.000 2.047 23 E HA -0.152 4.201 4.350 0.006 0.000 0.191 23 E C 1.945 178.513 176.600 -0.054 0.000 0.987 23 E CA 1.952 58.323 56.400 -0.049 0.000 0.799 23 E CB -0.688 28.989 29.700 -0.038 0.000 0.752 23 E HN 0.277 nan 8.360 nan 0.000 0.449 24 V N -0.455 119.379 119.914 -0.133 0.000 2.626 24 V HA -0.159 3.965 4.120 0.006 0.000 0.252 24 V C 2.760 178.784 176.094 -0.116 0.000 1.067 24 V CA 1.874 64.102 62.300 -0.120 0.000 1.081 24 V CB -1.104 30.633 31.823 -0.143 0.000 0.686 24 V HN 0.292 nan 8.190 nan 0.000 0.468 25 H N 1.605 120.439 119.070 -0.393 0.000 2.387 25 H HA -0.114 4.446 4.556 0.006 0.000 0.299 25 H C 2.197 177.559 175.328 0.056 0.000 1.090 25 H CA 2.346 58.304 56.048 -0.150 0.000 1.332 25 H CB -0.321 29.333 29.762 -0.180 0.000 1.386 25 H HN 0.503 nan 8.280 nan 0.000 0.516 26 T N 1.017 115.696 114.554 0.208 0.000 2.777 26 T HA -0.127 4.226 4.350 0.006 0.000 0.266 26 T C 2.108 176.886 174.700 0.131 0.000 1.040 26 T CA 1.327 63.531 62.100 0.173 0.000 1.141 26 T CB -0.113 68.812 68.868 0.094 0.000 0.868 26 T HN 0.458 nan 8.240 nan 0.000 0.444 27 Q N 0.568 120.431 119.800 0.105 0.000 2.124 27 Q HA -0.033 4.311 4.340 0.006 0.000 0.202 27 Q C 2.706 178.802 176.000 0.159 0.000 0.977 27 Q CA 1.395 57.264 55.803 0.110 0.000 0.850 27 Q CB -0.307 28.485 28.738 0.090 0.000 0.901 27 Q HN 0.564 nan 8.270 nan 0.000 0.429 28 A N 1.255 124.193 122.820 0.197 0.000 1.898 28 A HA -0.217 4.107 4.320 0.006 0.000 0.216 28 A C 1.814 179.526 177.584 0.212 0.000 1.181 28 A CA 1.384 53.598 52.037 0.295 0.000 0.620 28 A CB -0.355 18.845 19.000 0.333 0.000 0.819 28 A HN 0.318 nan 8.150 nan 0.000 0.442 29 E N -0.047 120.235 120.200 0.137 0.000 2.110 29 E HA -0.163 4.191 4.350 0.006 0.000 0.193 29 E C 1.274 177.927 176.600 0.089 0.000 0.988 29 E CA 1.297 57.760 56.400 0.104 0.000 0.804 29 E CB -0.284 29.510 29.700 0.156 0.000 0.745 29 E HN 0.753 nan 8.360 nan 0.000 0.458 30 N N 0.492 119.255 118.700 0.105 0.000 2.398 30 N HA 0.101 4.844 4.740 0.006 0.000 0.188 30 N C -0.033 175.535 175.510 0.097 0.000 1.122 30 N CA -0.476 52.626 53.050 0.088 0.000 0.866 30 N CB 0.396 38.932 38.487 0.082 0.000 0.970 30 N HN -0.009 nan 8.380 nan 0.000 0.462 31 A N 1.301 124.199 122.820 0.129 0.000 2.520 31 A HA -0.047 4.277 4.320 0.006 0.000 0.245 31 A C 1.395 179.052 177.584 0.122 0.000 1.072 31 A CA -0.121 52.016 52.037 0.166 0.000 0.761 31 A CB 0.384 19.565 19.000 0.301 0.000 1.004 31 A HN 0.153 nan 8.150 nan 0.000 0.499 32 E N 1.701 121.980 120.200 0.131 0.000 2.113 32 E HA -0.263 4.091 4.350 0.006 0.000 0.210 32 E C 1.509 178.170 176.600 0.101 0.000 1.040 32 E CA 2.071 58.535 56.400 0.106 0.000 0.847 32 E CB -0.353 29.417 29.700 0.118 0.000 0.755 32 E HN 0.858 nan 8.360 nan 0.000 0.459 33 F N 0.346 120.306 119.950 0.017 0.000 2.095 33 F HA -0.236 4.295 4.527 0.006 0.000 0.298 33 F C 2.406 178.171 175.800 -0.058 0.000 1.104 33 F CA 1.533 59.529 58.000 -0.006 0.000 1.232 33 F CB -0.152 38.852 39.000 0.005 0.000 0.987 33 F HN 0.030 nan 8.300 nan 0.000 0.475 34 M N -0.080 119.518 119.600 -0.004 0.000 2.200 34 M HA -0.124 4.359 4.480 0.006 0.000 0.265 34 M C 2.351 178.640 176.300 -0.019 0.000 1.066 34 M CA 1.368 56.598 55.300 -0.117 0.000 1.127 34 M CB -1.223 31.193 32.600 -0.306 0.000 1.379 34 M HN 0.211 nan 8.290 nan 0.000 0.420 35 R N 0.634 121.132 120.500 -0.004 0.000 2.083 35 R HA -0.171 4.173 4.340 0.006 0.000 0.237 35 R C 1.666 177.963 176.300 -0.004 0.000 1.137 35 R CA 2.156 58.264 56.100 0.014 0.000 0.951 35 R CB -0.317 29.998 30.300 0.024 0.000 0.851 35 R HN 0.506 nan 8.270 nan 0.000 0.434 36 N N -0.804 117.865 118.700 -0.052 0.000 2.331 36 N HA -0.141 4.602 4.740 0.006 0.000 0.180 36 N C 1.488 176.927 175.510 -0.119 0.000 1.019 36 N CA 0.727 53.716 53.050 -0.102 0.000 0.881 36 N CB -0.104 38.286 38.487 -0.161 0.000 0.972 36 N HN 0.139 nan 8.380 nan 0.000 0.435 37 F N 2.302 122.087 119.950 -0.276 0.000 2.163 37 F HA -0.058 4.472 4.527 0.005 0.000 0.297 37 F C 2.294 178.029 175.800 -0.109 0.000 1.094 37 F CA 1.296 59.158 58.000 -0.230 0.000 1.290 37 F CB -0.197 38.665 39.000 -0.231 0.000 1.017 37 F HN -0.020 nan 8.300 nan 0.000 0.483 38 Q N 0.419 120.369 119.800 0.250 0.000 2.124 38 Q HA -0.194 4.149 4.340 0.006 0.000 0.202 38 Q C 1.097 177.143 176.000 0.077 0.000 0.977 38 Q CA 1.673 57.580 55.803 0.174 0.000 0.850 38 Q CB -0.342 28.456 28.738 0.101 0.000 0.901 38 Q HN 0.478 nan 8.270 nan 0.000 0.429 39 K N -0.174 120.238 120.400 0.020 0.000 2.911 39 K HA 0.270 4.594 4.320 0.006 0.000 0.239 39 K C 0.578 177.140 176.600 -0.064 0.000 1.090 39 K CA 0.403 56.679 56.287 -0.018 0.000 1.225 39 K CB -0.079 32.408 32.500 -0.021 0.000 1.087 39 K HN 0.163 nan 8.250 nan 0.000 0.464 40 G N 1.632 110.378 108.800 -0.090 0.000 2.269 40 G HA2 -0.336 3.627 3.960 0.006 0.000 0.277 40 G HA3 -0.336 3.627 3.960 0.006 0.000 0.277 40 G C -0.102 174.668 174.900 -0.216 0.000 1.008 40 G CA 0.367 45.368 45.100 -0.166 0.000 0.774 40 G HN 0.642 nan 8.290 nan 0.000 0.511 41 Q N -0.432 119.232 119.800 -0.225 0.000 3.008 41 Q HA 0.533 4.876 4.340 0.006 0.000 0.307 41 Q C -0.403 175.409 176.000 -0.314 0.000 1.273 41 Q CA -0.230 55.441 55.803 -0.219 0.000 1.091 41 Q CB 1.543 30.189 28.738 -0.154 0.000 1.393 41 Q HN 0.266 nan 8.270 nan 0.000 0.521 42 V N 1.017 120.699 119.914 -0.387 0.000 2.588 42 V HA 0.494 4.617 4.120 0.006 0.000 0.304 42 V C -0.073 175.872 176.094 -0.247 0.000 1.042 42 V CA -0.388 61.660 62.300 -0.418 0.000 0.877 42 V CB 2.195 33.541 31.823 -0.795 0.000 0.996 42 V HN 0.628 nan 8.190 nan 0.000 0.425 43 T N 3.391 117.865 114.554 -0.134 0.000 2.912 43 T HA 0.451 4.805 4.350 0.006 0.000 0.280 43 T C 1.124 175.814 174.700 -0.017 0.000 0.989 43 T CA -0.454 61.606 62.100 -0.066 0.000 0.995 43 T CB 1.218 70.067 68.868 -0.030 0.000 1.077 43 T HN 0.674 nan 8.240 nan 0.000 0.531 44 R N 0.119 120.625 120.500 0.010 0.000 2.081 44 R HA -0.090 4.253 4.340 0.006 0.000 0.235 44 R C 2.049 178.365 176.300 0.026 0.000 1.131 44 R CA 1.644 57.773 56.100 0.048 0.000 0.960 44 R CB -0.538 29.852 30.300 0.151 0.000 0.856 44 R HN 0.787 nan 8.270 nan 0.000 0.436 45 D N 0.031 120.451 120.400 0.033 0.000 2.104 45 D HA -0.121 4.522 4.640 0.006 0.000 0.194 45 D C 1.883 178.232 176.300 0.081 0.000 0.994 45 D CA 1.764 55.786 54.000 0.036 0.000 0.830 45 D CB -0.411 40.411 40.800 0.037 0.000 0.959 45 D HN 0.241 nan 8.370 nan 0.000 0.452 46 G N -0.848 108.027 108.800 0.125 0.000 2.402 46 G HA2 -0.262 3.701 3.960 0.006 0.000 0.216 46 G HA3 -0.262 3.701 3.960 0.006 0.000 0.216 46 G C 1.631 176.706 174.900 0.292 0.000 1.162 46 G CA 0.588 45.844 45.100 0.260 0.000 0.777 46 G HN 0.342 nan 8.290 nan 0.000 0.539 47 F N 1.698 121.659 119.950 0.018 0.000 2.134 47 F HA 0.034 4.564 4.527 0.005 0.000 0.299 47 F C 2.718 178.385 175.800 -0.221 0.000 1.097 47 F CA 1.581 59.541 58.000 -0.068 0.000 1.264 47 F CB 0.010 38.832 39.000 -0.298 0.000 1.001 47 F HN 0.003 nan 8.300 nan 0.000 0.479 48 K N 0.126 120.414 120.400 -0.186 0.000 2.063 48 K HA -0.202 4.122 4.320 0.006 0.000 0.208 48 K C 2.153 178.767 176.600 0.024 0.000 1.048 48 K CA 1.732 57.910 56.287 -0.181 0.000 0.928 48 K CB -0.649 31.740 32.500 -0.185 0.000 0.713 48 K HN 0.362 nan 8.250 nan 0.000 0.442 49 L N 0.730 121.986 121.223 0.054 0.000 2.046 49 L HA -0.191 4.153 4.340 0.006 0.000 0.208 49 L C 2.439 179.293 176.870 -0.027 0.000 1.077 49 L CA 0.888 55.771 54.840 0.073 0.000 0.747 49 L CB -0.433 41.673 42.059 0.078 0.000 0.896 49 L HN -0.022 nan 8.230 nan 0.000 0.432 50 V N -0.600 119.255 119.914 -0.099 0.000 2.295 50 V HA -0.314 3.810 4.120 0.006 0.000 0.246 50 V C 2.589 178.518 176.094 -0.274 0.000 1.049 50 V CA 1.535 63.732 62.300 -0.173 0.000 1.024 50 V CB -0.415 31.323 31.823 -0.141 0.000 0.648 50 V HN 0.363 nan 8.190 nan 0.000 0.447 51 M N -0.053 119.303 119.600 -0.406 0.000 2.117 51 M HA -0.134 4.349 4.480 0.006 0.000 0.262 51 M C 2.434 178.626 176.300 -0.180 0.000 1.065 51 M CA 2.225 57.303 55.300 -0.370 0.000 1.114 51 M CB -1.654 30.725 32.600 -0.368 0.000 1.361 51 M HN 0.405 nan 8.290 nan 0.000 0.408 52 A N -0.033 122.752 122.820 -0.058 0.000 1.883 52 A HA -0.152 4.172 4.320 0.006 0.000 0.217 52 A C 2.515 180.123 177.584 0.040 0.000 1.186 52 A CA 2.338 54.365 52.037 -0.017 0.000 0.624 52 A CB -0.911 18.133 19.000 0.074 0.000 0.822 52 A HN 0.510 nan 8.150 nan 0.000 0.444 53 S N 0.029 115.755 115.700 0.042 0.000 2.359 53 S HA -0.131 4.342 4.470 0.006 0.000 0.224 53 S C 1.842 176.415 174.600 -0.044 0.000 1.035 53 S CA 1.545 59.780 58.200 0.059 0.000 1.018 53 S CB -0.555 62.634 63.200 -0.019 0.000 0.876 53 S HN 0.504 nan 8.310 nan 0.000 0.448 54 L N -0.044 121.089 121.223 -0.150 0.000 2.042 54 L HA -0.184 4.159 4.340 0.006 0.000 0.210 54 L C 2.403 179.233 176.870 -0.068 0.000 1.076 54 L CA 1.769 56.492 54.840 -0.196 0.000 0.749 54 L CB -0.668 41.059 42.059 -0.553 0.000 0.893 54 L HN 0.343 nan 8.230 nan 0.000 0.432 55 Y N 0.568 120.732 120.300 -0.226 0.000 2.097 55 Y HA -0.325 4.228 4.550 0.005 0.000 0.282 55 Y C 2.625 178.439 175.900 -0.144 0.000 1.152 55 Y CA 1.986 59.967 58.100 -0.198 0.000 1.136 55 Y CB -0.577 37.709 38.460 -0.290 0.000 0.975 55 Y HN 0.195 nan 8.280 nan 0.000 0.498 56 H N -0.519 118.477 119.070 -0.123 0.000 2.352 56 H HA -0.161 4.398 4.556 0.006 0.000 0.299 56 H C 2.319 177.473 175.328 -0.290 0.000 1.097 56 H CA 2.043 57.959 56.048 -0.221 0.000 1.311 56 H CB -0.212 29.555 29.762 0.009 0.000 1.377 56 H HN 0.348 nan 8.280 nan 0.000 0.504 57 I N -0.302 120.137 120.570 -0.219 0.000 2.142 57 I HA -0.307 3.867 4.170 0.006 0.000 0.240 57 I C 1.641 177.449 176.117 -0.515 0.000 1.078 57 I CA 1.366 62.358 61.300 -0.514 0.000 1.343 57 I CB -0.304 37.215 38.000 -0.801 0.000 1.046 57 I HN 0.258 nan 8.210 nan 0.000 0.405 58 Y N 0.162 120.285 120.300 -0.295 0.000 2.293 58 Y HA -0.168 4.385 4.550 0.006 0.000 0.291 58 Y C 2.501 178.298 175.900 -0.171 0.000 1.137 58 Y CA 1.042 59.028 58.100 -0.190 0.000 1.202 58 Y CB -0.641 37.761 38.460 -0.095 0.000 0.990 58 Y HN -0.089 nan 8.280 nan 0.000 0.537 59 V N -0.374 119.440 119.914 -0.166 0.000 2.295 59 V HA -0.352 3.771 4.120 0.006 0.000 0.246 59 V C 2.481 178.500 176.094 -0.125 0.000 1.049 59 V CA 1.849 64.034 62.300 -0.191 0.000 1.024 59 V CB -1.294 30.277 31.823 -0.421 0.000 0.648 59 V HN 0.458 nan 8.190 nan 0.000 0.447 60 A N -0.189 122.509 122.820 -0.203 0.000 1.877 60 A HA -0.190 4.134 4.320 0.006 0.000 0.216 60 A C 2.159 179.546 177.584 -0.329 0.000 1.186 60 A CA 2.102 53.944 52.037 -0.326 0.000 0.620 60 A CB -0.647 18.047 19.000 -0.509 0.000 0.822 60 A HN 0.458 nan 8.150 nan 0.000 0.443 61 L N 0.146 121.193 121.223 -0.293 0.000 2.046 61 L HA -0.140 4.203 4.340 0.006 0.000 0.208 61 L C 2.014 178.855 176.870 -0.048 0.000 1.077 61 L CA 2.530 57.243 54.840 -0.211 0.000 0.747 61 L CB -0.728 41.170 42.059 -0.269 0.000 0.896 61 L HN 0.523 nan 8.230 nan 0.000 0.432 62 E N -0.577 119.649 120.200 0.043 0.000 2.274 62 E HA -0.195 4.159 4.350 0.006 0.000 0.194 62 E C 1.902 178.552 176.600 0.084 0.000 0.996 62 E CA 1.013 57.501 56.400 0.147 0.000 0.840 62 E CB 0.002 29.845 29.700 0.238 0.000 0.772 62 E HN 0.783 nan 8.360 nan 0.000 0.491 63 E N 0.781 121.002 120.200 0.036 0.000 2.216 63 E HA -0.131 4.223 4.350 0.006 0.000 0.192 63 E C 1.552 178.162 176.600 0.016 0.000 0.988 63 E CA 0.596 57.023 56.400 0.046 0.000 0.834 63 E CB 0.032 29.779 29.700 0.080 0.000 0.772 63 E HN 0.060 nan 8.360 nan 0.000 0.479 64 E N 1.085 121.268 120.200 -0.028 0.000 2.158 64 E HA -0.015 4.339 4.350 0.006 0.000 0.191 64 E C 2.142 178.648 176.600 -0.156 0.000 0.982 64 E CA 0.473 56.831 56.400 -0.071 0.000 0.823 64 E CB -0.046 29.587 29.700 -0.111 0.000 0.766 64 E HN 0.420 nan 8.360 nan 0.000 0.468 65 I N 1.248 121.722 120.570 -0.160 0.000 2.252 65 I HA -0.212 3.962 4.170 0.006 0.000 0.245 65 I C 2.142 178.169 176.117 -0.151 0.000 1.102 65 I CA 0.957 62.089 61.300 -0.279 0.000 1.385 65 I CB -0.062 37.933 38.000 -0.009 0.000 1.064 65 I HN -0.021 nan 8.210 nan 0.000 0.414 66 E N 0.447 120.634 120.200 -0.023 0.000 2.204 66 E HA -0.218 4.136 4.350 0.006 0.000 0.194 66 E C 2.100 178.652 176.600 -0.081 0.000 0.989 66 E CA 0.741 57.128 56.400 -0.022 0.000 0.824 66 E CB -0.255 29.473 29.700 0.045 0.000 0.756 66 E HN 0.440 nan 8.360 nan 0.000 0.477 67 R N 0.823 121.276 120.500 -0.079 0.000 2.073 67 R HA -0.043 4.300 4.340 0.006 0.000 0.229 67 R C 0.535 176.778 176.300 -0.095 0.000 1.120 67 R CA 1.287 57.346 56.100 -0.070 0.000 0.967 67 R CB 0.083 30.356 30.300 -0.046 0.000 0.862 67 R HN 0.032 nan 8.270 nan 0.000 0.436 68 N N 0.538 119.153 118.700 -0.141 0.000 2.273 68 N HA 0.008 4.751 4.740 0.006 0.000 0.231 68 N C 0.498 175.937 175.510 -0.119 0.000 1.134 68 N CA -0.100 52.878 53.050 -0.120 0.000 0.856 68 N CB 0.837 39.255 38.487 -0.116 0.000 1.068 68 N HN 0.317 nan 8.380 nan 0.000 0.510 69 K N 0.441 120.707 120.400 -0.223 0.000 2.209 69 K HA -0.041 4.283 4.320 0.006 0.000 0.204 69 K C 0.780 177.237 176.600 -0.238 0.000 1.048 69 K CA 1.081 57.145 56.287 -0.372 0.000 0.940 69 K CB 0.146 32.040 32.500 -1.010 0.000 0.729 69 K HN 0.087 nan 8.250 nan 0.000 0.451 70 E N 1.337 121.448 120.200 -0.149 0.000 2.250 70 E HA -0.016 4.337 4.350 0.006 0.000 0.192 70 E C 0.554 177.138 176.600 -0.027 0.000 0.986 70 E CA 0.274 56.626 56.400 -0.081 0.000 0.849 70 E CB 0.056 29.717 29.700 -0.065 0.000 0.797 70 E HN 0.271 nan 8.360 nan 0.000 0.482 71 S N 2.994 118.690 115.700 -0.007 0.000 2.549 71 S HA 0.027 4.501 4.470 0.006 0.000 0.286 71 S C -1.426 173.202 174.600 0.047 0.000 1.314 71 S CA -1.188 57.025 58.200 0.022 0.000 1.062 71 S CB 0.934 64.154 63.200 0.034 0.000 0.865 71 S HN -0.122 nan 8.310 nan 0.000 0.498 72 P HA -0.073 nan 4.420 nan 0.000 0.228 72 P C 1.336 178.660 177.300 0.040 0.000 1.151 72 P CA 0.929 64.043 63.100 0.024 0.000 0.770 72 P CB -0.396 31.311 31.700 0.011 0.000 0.786 73 V N -6.388 113.572 119.914 0.076 0.000 3.380 73 V HA 0.083 4.207 4.120 0.006 0.000 0.268 73 V C 1.618 177.825 176.094 0.189 0.000 1.168 73 V CA 1.028 63.391 62.300 0.105 0.000 1.156 73 V CB -1.339 30.550 31.823 0.111 0.000 0.785 73 V HN -0.041 nan 8.190 nan 0.000 0.487 74 F N -0.242 119.718 119.950 0.016 0.000 2.764 74 F HA 0.602 5.132 4.527 0.005 0.000 0.342 74 F C 2.251 178.074 175.800 0.037 0.000 0.873 74 F CA 0.410 58.436 58.000 0.044 0.000 1.086 74 F CB 0.045 39.081 39.000 0.060 0.000 0.937 74 F HN 0.071 nan 8.300 nan 0.000 0.623 75 A N 1.688 124.577 122.820 0.115 0.000 1.929 75 A HA -0.246 4.078 4.320 0.006 0.000 0.221 75 A C -0.453 177.091 177.584 -0.066 0.000 1.211 75 A CA 2.667 54.727 52.037 0.039 0.000 0.657 75 A CB -2.221 16.783 19.000 0.007 0.000 0.827 75 A HN 0.361 nan 8.150 nan 0.000 0.462 76 P HA -0.103 nan 4.420 nan 0.000 0.220 76 P C 0.986 178.137 177.300 -0.248 0.000 1.144 76 P CA 1.809 64.810 63.100 -0.165 0.000 0.800 76 P CB -0.120 31.499 31.700 -0.135 0.000 0.772 77 V N -6.703 112.986 119.914 -0.375 0.000 3.214 77 V HA 0.239 4.362 4.120 0.006 0.000 0.330 77 V C 0.128 176.123 176.094 -0.166 0.000 1.403 77 V CA -0.749 61.323 62.300 -0.380 0.000 1.143 77 V CB -1.448 29.973 31.823 -0.669 0.000 1.098 77 V HN -0.080 nan 8.190 nan 0.000 0.463 78 Y N 2.046 122.130 120.300 -0.360 0.000 2.539 78 Y HA 0.611 5.163 4.550 0.005 0.000 0.352 78 Y C -0.675 175.045 175.900 -0.300 0.000 1.004 78 Y CA -1.831 56.232 58.100 -0.061 0.000 1.278 78 Y CB 0.323 38.808 38.460 0.042 0.000 1.136 78 Y HN 0.275 nan 8.280 nan 0.000 0.528 79 F N 8.967 128.860 119.950 -0.095 0.000 2.622 79 F HA 0.313 4.843 4.527 0.006 0.000 0.338 79 F C -1.641 174.025 175.800 -0.224 0.000 1.334 79 F CA -1.985 55.950 58.000 -0.107 0.000 1.179 79 F CB 0.777 39.917 39.000 0.234 0.000 1.471 79 F HN 0.383 nan 8.300 nan 0.000 0.576 80 P HA -0.218 nan 4.420 nan 0.000 0.213 80 P C 1.248 178.563 177.300 0.025 0.000 1.170 80 P CA 1.807 64.778 63.100 -0.215 0.000 0.902 80 P CB 0.520 31.992 31.700 -0.380 0.000 0.789 81 E N 0.244 120.448 120.200 0.007 0.000 2.085 81 E HA -0.185 4.169 4.350 0.006 0.000 0.194 81 E C 1.981 178.673 176.600 0.153 0.000 0.994 81 E CA 1.320 57.794 56.400 0.123 0.000 0.801 81 E CB -0.639 29.096 29.700 0.057 0.000 0.743 81 E HN 0.383 nan 8.360 nan 0.000 0.453 82 E N 0.128 120.358 120.200 0.051 0.000 2.106 82 E HA -0.039 4.314 4.350 0.006 0.000 0.192 82 E C 1.992 178.464 176.600 -0.212 0.000 0.984 82 E CA 0.717 57.026 56.400 -0.152 0.000 0.806 82 E CB -0.009 29.499 29.700 -0.319 0.000 0.750 82 E HN 0.221 nan 8.360 nan 0.000 0.458 83 L N 0.176 121.319 121.223 -0.134 0.000 2.749 83 L HA 0.140 4.483 4.340 0.006 0.000 0.242 83 L C 0.581 177.432 176.870 -0.032 0.000 1.103 83 L CA -0.368 54.355 54.840 -0.195 0.000 0.906 83 L CB -0.195 41.414 42.059 -0.749 0.000 1.228 83 L HN 0.253 nan 8.230 nan 0.000 0.517 84 H N 1.253 120.307 119.070 -0.026 0.000 3.140 84 H HA 0.016 4.575 4.556 0.006 0.000 0.316 84 H C 0.081 175.428 175.328 0.032 0.000 0.986 84 H CA 0.272 56.366 56.048 0.077 0.000 1.397 84 H CB 0.761 30.560 29.762 0.062 0.000 1.377 84 H HN 0.126 nan 8.280 nan 0.000 0.585 85 R N 3.117 123.633 120.500 0.026 0.000 2.419 85 R HA 0.030 4.373 4.340 0.006 0.000 0.235 85 R C 2.085 178.355 176.300 -0.049 0.000 0.899 85 R CA 0.001 55.988 56.100 -0.189 0.000 1.048 85 R CB -0.025 30.020 30.300 -0.426 0.000 1.182 85 R HN 0.685 nan 8.270 nan 0.000 0.544 86 K N 1.463 121.927 120.400 0.107 0.000 2.020 86 K HA -0.138 4.186 4.320 0.006 0.000 0.212 86 K C 1.860 178.545 176.600 0.142 0.000 1.050 86 K CA 1.877 58.249 56.287 0.143 0.000 0.929 86 K CB -0.020 32.583 32.500 0.171 0.000 0.714 86 K HN 0.078 nan 8.250 nan 0.000 0.443 87 A N 0.902 123.810 122.820 0.147 0.000 1.908 87 A HA -0.137 4.186 4.320 0.006 0.000 0.218 87 A C 2.329 179.923 177.584 0.017 0.000 1.181 87 A CA 2.053 54.157 52.037 0.111 0.000 0.627 87 A CB -0.846 18.250 19.000 0.161 0.000 0.818 87 A HN 0.530 nan 8.150 nan 0.000 0.445 88 A N -0.449 122.337 122.820 -0.057 0.000 1.902 88 A HA -0.028 4.295 4.320 0.006 0.000 0.217 88 A C 2.149 179.707 177.584 -0.044 0.000 1.181 88 A CA 1.501 53.485 52.037 -0.088 0.000 0.623 88 A CB -0.555 18.331 19.000 -0.191 0.000 0.818 88 A HN 0.475 nan 8.150 nan 0.000 0.443 89 L N -0.808 120.401 121.223 -0.022 0.000 2.156 89 L HA -0.155 4.188 4.340 0.006 0.000 0.208 89 L C 2.507 179.250 176.870 -0.212 0.000 1.095 89 L CA 1.221 56.029 54.840 -0.055 0.000 0.770 89 L CB -0.461 41.600 42.059 0.004 0.000 0.914 89 L HN 0.482 nan 8.230 nan 0.000 0.439 90 E N -0.523 119.571 120.200 -0.177 0.000 2.072 90 E HA -0.216 4.137 4.350 0.006 0.000 0.191 90 E C 2.244 178.561 176.600 -0.470 0.000 0.985 90 E CA 0.798 56.927 56.400 -0.451 0.000 0.801 90 E CB -0.011 29.693 29.700 0.006 0.000 0.750 90 E HN 0.433 nan 8.360 nan 0.000 0.452 91 Q N 0.981 120.666 119.800 -0.192 0.000 2.030 91 Q HA -0.190 4.153 4.340 0.006 0.000 0.204 91 Q C 1.846 177.773 176.000 -0.122 0.000 0.986 91 Q CA 1.342 57.071 55.803 -0.124 0.000 0.843 91 Q CB -0.371 28.331 28.738 -0.059 0.000 0.904 91 Q HN 0.323 nan 8.270 nan 0.000 0.420 92 D N 0.568 120.932 120.400 -0.061 0.000 2.117 92 D HA -0.106 4.537 4.640 0.006 0.000 0.197 92 D C 2.159 178.575 176.300 0.194 0.000 0.987 92 D CA 0.698 54.780 54.000 0.135 0.000 0.829 92 D CB -0.235 40.730 40.800 0.274 0.000 0.961 92 D HN 0.184 nan 8.370 nan 0.000 0.460 93 L N 0.610 121.724 121.223 -0.181 0.000 2.131 93 L HA -0.124 4.219 4.340 0.006 0.000 0.210 93 L C 2.471 179.163 176.870 -0.297 0.000 1.092 93 L CA 0.873 55.553 54.840 -0.266 0.000 0.759 93 L CB -0.326 41.179 42.059 -0.924 0.000 0.903 93 L HN -0.016 nan 8.230 nan 0.000 0.435 94 A N -0.247 122.223 122.820 -0.584 0.000 1.933 94 A HA -0.261 4.062 4.320 0.006 0.000 0.218 94 A C 2.119 179.723 177.584 0.033 0.000 1.175 94 A CA 1.439 53.350 52.037 -0.210 0.000 0.628 94 A CB -0.664 18.273 19.000 -0.105 0.000 0.814 94 A HN 0.434 nan 8.150 nan 0.000 0.444 95 F N -1.124 118.751 119.950 -0.124 0.000 2.128 95 F HA -0.072 4.458 4.527 0.005 0.000 0.295 95 F C 1.888 177.569 175.800 -0.199 0.000 1.100 95 F CA 1.407 59.288 58.000 -0.199 0.000 1.260 95 F CB -0.416 38.374 39.000 -0.350 0.000 1.009 95 F HN 0.344 nan 8.300 nan 0.000 0.476 96 W N -1.513 119.790 121.300 0.004 0.000 2.436 96 W HA -0.102 4.561 4.660 0.006 0.000 0.284 96 W C 1.397 177.777 176.519 -0.233 0.000 1.225 96 W CA 0.935 58.199 57.345 -0.135 0.000 1.271 96 W CB -0.359 29.167 29.460 0.110 0.000 1.114 96 W HN 0.039 nan 8.180 nan 0.000 0.559 97 Y N -0.707 119.688 120.300 0.158 0.000 2.453 97 Y HA 0.427 4.980 4.550 0.006 0.000 0.247 97 Y C 1.217 177.193 175.900 0.126 0.000 1.124 97 Y CA 0.296 58.489 58.100 0.156 0.000 1.243 97 Y CB 0.453 39.054 38.460 0.235 0.000 1.213 97 Y HN -0.114 nan 8.280 nan 0.000 0.523 98 G N 1.083 110.014 108.800 0.219 0.000 2.661 98 G HA2 -0.178 3.786 3.960 0.006 0.000 0.685 98 G HA3 -0.178 3.786 3.960 0.006 0.000 0.685 98 G C -2.003 173.072 174.900 0.291 0.000 1.298 98 G CA -0.513 44.690 45.100 0.170 0.000 0.855 98 G HN -0.041 nan 8.290 nan 0.000 0.560 99 P HA -0.109 nan 4.420 nan 0.000 0.221 99 P C 1.047 178.434 177.300 0.145 0.000 1.145 99 P CA 1.193 64.422 63.100 0.215 0.000 0.795 99 P CB 0.085 31.852 31.700 0.111 0.000 0.775 100 R N -0.356 120.199 120.500 0.091 0.000 2.609 100 R HA 0.101 4.445 4.340 0.006 0.000 0.326 100 R C 1.954 178.201 176.300 -0.088 0.000 1.090 100 R CA -0.348 55.718 56.100 -0.058 0.000 1.072 100 R CB -0.442 29.841 30.300 -0.028 0.000 1.330 100 R HN 0.371 nan 8.270 nan 0.000 0.572 101 W N 0.794 122.092 121.300 -0.004 0.000 2.304 101 W HA -0.291 4.372 4.660 0.004 0.000 0.315 101 W C 1.124 177.533 176.519 -0.184 0.000 1.233 101 W CA 1.015 58.327 57.345 -0.055 0.000 1.261 101 W CB -0.852 28.581 29.460 -0.046 0.000 1.150 101 W HN 0.215 nan 8.180 nan 0.000 0.494 102 Q N 1.006 120.059 119.800 -1.245 0.000 2.234 102 Q HA -0.206 4.137 4.340 0.006 0.000 0.206 102 Q C 1.966 177.682 176.000 -0.474 0.000 0.980 102 Q CA 2.213 57.327 55.803 -1.148 0.000 0.869 102 Q CB -0.120 27.720 28.738 -1.496 0.000 0.912 102 Q HN 0.496 nan 8.270 nan 0.000 0.436 103 E N -1.110 118.884 120.200 -0.343 0.000 2.385 103 E HA -0.070 4.283 4.350 0.006 0.000 0.194 103 E C 1.600 178.150 176.600 -0.083 0.000 1.013 103 E CA 0.863 57.160 56.400 -0.172 0.000 0.866 103 E CB 0.690 30.310 29.700 -0.134 0.000 0.832 103 E HN 0.360 nan 8.360 nan 0.000 0.500 104 V N -0.949 118.925 119.914 -0.065 0.000 3.612 104 V HA 0.211 4.334 4.120 0.006 0.000 0.268 104 V C 0.949 177.031 176.094 -0.020 0.000 1.365 104 V CA -0.476 61.833 62.300 0.015 0.000 1.044 104 V CB -0.519 31.373 31.823 0.114 0.000 0.820 104 V HN 0.116 nan 8.190 nan 0.000 0.444 105 I N 1.194 121.640 120.570 -0.207 0.000 2.872 105 I HA 0.371 4.545 4.170 0.006 0.000 0.291 105 I C -1.599 174.516 176.117 -0.003 0.000 1.216 105 I CA -1.376 59.702 61.300 -0.370 0.000 1.424 105 I CB -0.299 37.425 38.000 -0.461 0.000 1.351 105 I HN 0.088 nan 8.210 nan 0.000 0.592 106 P HA 0.143 nan 4.420 nan 0.000 0.276 106 P C -1.511 175.980 177.300 0.319 0.000 1.252 106 P CA -0.026 63.184 63.100 0.183 0.000 0.802 106 P CB 0.783 32.583 31.700 0.166 0.000 1.035 107 Y N 0.986 121.305 120.300 0.032 0.000 2.535 107 Y HA 0.268 4.822 4.550 0.007 0.000 0.341 107 Y C -0.248 175.595 175.900 -0.094 0.000 1.041 107 Y CA -0.744 57.272 58.100 -0.141 0.000 1.307 107 Y CB 0.280 38.602 38.460 -0.230 0.000 1.095 107 Y HN 0.382 nan 8.280 nan 0.000 0.534 108 T N 2.753 117.196 114.554 -0.186 0.000 2.899 108 T HA 0.372 4.725 4.350 0.006 0.000 0.284 108 T C -1.965 172.527 174.700 -0.347 0.000 1.004 108 T CA -1.979 59.997 62.100 -0.205 0.000 1.043 108 T CB 1.849 70.668 68.868 -0.083 0.000 1.013 108 T HN 0.285 nan 8.240 nan 0.000 0.518 109 P HA -0.148 nan 4.420 nan 0.000 0.216 109 P C 1.649 178.828 177.300 -0.202 0.000 1.157 109 P CA 1.884 64.849 63.100 -0.226 0.000 0.880 109 P CB -0.277 31.341 31.700 -0.136 0.000 0.791 110 A N -1.456 121.276 122.820 -0.147 0.000 1.930 110 A HA -0.181 4.143 4.320 0.006 0.000 0.217 110 A C 2.179 179.707 177.584 -0.093 0.000 1.175 110 A CA 1.793 53.764 52.037 -0.110 0.000 0.627 110 A CB -1.363 17.584 19.000 -0.087 0.000 0.815 110 A HN 0.111 nan 8.150 nan 0.000 0.443 111 M N -1.182 118.343 119.600 -0.124 0.000 2.086 111 M HA -0.219 4.264 4.480 0.006 0.000 0.261 111 M C 2.531 178.777 176.300 -0.091 0.000 1.067 111 M CA 2.024 57.287 55.300 -0.062 0.000 1.116 111 M CB -0.412 32.166 32.600 -0.037 0.000 1.348 111 M HN 0.608 nan 8.290 nan 0.000 0.407 112 Q N 0.604 120.174 119.800 -0.383 0.000 2.084 112 Q HA -0.185 4.159 4.340 0.006 0.000 0.202 112 Q C 2.060 178.011 176.000 -0.082 0.000 0.978 112 Q CA 1.535 57.139 55.803 -0.332 0.000 0.844 112 Q CB 0.041 28.418 28.738 -0.602 0.000 0.898 112 Q HN 0.460 nan 8.270 nan 0.000 0.426 113 R N -0.754 119.691 120.500 -0.093 0.000 2.091 113 R HA -0.195 4.149 4.340 0.006 0.000 0.238 113 R C 2.222 178.524 176.300 0.003 0.000 1.136 113 R CA 1.506 57.575 56.100 -0.052 0.000 0.959 113 R CB -0.492 29.759 30.300 -0.082 0.000 0.856 113 R HN 0.347 nan 8.270 nan 0.000 0.437 114 Y N 1.308 121.539 120.300 -0.116 0.000 2.133 114 Y HA -0.190 4.364 4.550 0.007 0.000 0.287 114 Y C 2.350 178.161 175.900 -0.148 0.000 1.134 114 Y CA 0.786 58.804 58.100 -0.135 0.000 1.133 114 Y CB -0.608 37.761 38.460 -0.152 0.000 0.987 114 Y HN -0.256 nan 8.280 nan 0.000 0.502 115 V N 0.807 120.785 119.914 0.107 0.000 2.324 115 V HA -0.371 3.753 4.120 0.006 0.000 0.250 115 V C 2.473 178.584 176.094 0.028 0.000 1.060 115 V CA 2.416 64.722 62.300 0.010 0.000 1.042 115 V CB -0.711 31.202 31.823 0.149 0.000 0.650 115 V HN 0.357 nan 8.190 nan 0.000 0.450 116 K N 0.108 120.556 120.400 0.081 0.000 2.032 116 K HA -0.279 4.045 4.320 0.006 0.000 0.209 116 K C 2.353 178.972 176.600 0.031 0.000 1.048 116 K CA 1.970 58.306 56.287 0.082 0.000 0.927 116 K CB -0.194 32.330 32.500 0.040 0.000 0.712 116 K HN 0.221 nan 8.250 nan 0.000 0.441 117 R N 1.157 121.650 120.500 -0.011 0.000 2.081 117 R HA -0.039 4.304 4.340 0.006 0.000 0.235 117 R C 2.174 178.395 176.300 -0.131 0.000 1.131 117 R CA 1.407 57.478 56.100 -0.048 0.000 0.960 117 R CB -0.722 29.544 30.300 -0.056 0.000 0.856 117 R HN 0.321 nan 8.270 nan 0.000 0.436 118 L N -0.542 120.550 121.223 -0.219 0.000 2.017 118 L HA -0.230 4.114 4.340 0.006 0.000 0.208 118 L C 2.457 179.171 176.870 -0.260 0.000 1.073 118 L CA 1.560 56.181 54.840 -0.365 0.000 0.745 118 L CB -0.641 41.150 42.059 -0.447 0.000 0.894 118 L HN 0.358 nan 8.230 nan 0.000 0.432 119 H N -0.560 118.457 119.070 -0.088 0.000 2.389 119 H HA -0.136 4.423 4.556 0.005 0.000 0.299 119 H C 2.180 177.479 175.328 -0.048 0.000 1.081 119 H CA 1.256 57.267 56.048 -0.062 0.000 1.345 119 H CB 0.073 29.809 29.762 -0.044 0.000 1.393 119 H HN 0.433 nan 8.280 nan 0.000 0.520 120 E N 0.214 120.456 120.200 0.070 0.000 2.031 120 E HA -0.120 4.234 4.350 0.006 0.000 0.193 120 E C 2.392 179.005 176.600 0.022 0.000 0.994 120 E CA 1.162 57.584 56.400 0.037 0.000 0.800 120 E CB 0.192 29.906 29.700 0.023 0.000 0.752 120 E HN 0.071 nan 8.360 nan 0.000 0.447 121 V N 0.363 120.279 119.914 0.004 0.000 2.255 121 V HA -0.234 3.890 4.120 0.006 0.000 0.247 121 V C 2.314 178.417 176.094 0.014 0.000 1.051 121 V CA 2.057 64.370 62.300 0.022 0.000 1.018 121 V CB -0.930 30.918 31.823 0.041 0.000 0.641 121 V HN 0.483 nan 8.190 nan 0.000 0.445 122 G N -1.332 107.459 108.800 -0.015 0.000 2.498 122 G HA2 -0.229 3.734 3.960 0.006 0.000 0.219 122 G HA3 -0.229 3.734 3.960 0.006 0.000 0.219 122 G C 1.752 176.651 174.900 -0.000 0.000 1.119 122 G CA 0.629 45.715 45.100 -0.024 0.000 0.766 122 G HN 0.417 nan 8.290 nan 0.000 0.552 123 R N -0.552 119.959 120.500 0.018 0.000 2.128 123 R HA 0.033 4.377 4.340 0.006 0.000 0.211 123 R C 2.595 178.902 176.300 0.012 0.000 1.067 123 R CA 1.553 57.663 56.100 0.016 0.000 1.010 123 R CB 0.173 30.487 30.300 0.023 0.000 0.922 123 R HN 0.462 nan 8.270 nan 0.000 0.457 124 T N -2.647 111.917 114.554 0.017 0.000 2.969 124 T HA 0.069 4.423 4.350 0.006 0.000 0.250 124 T C 0.472 175.185 174.700 0.022 0.000 1.021 124 T CA -0.205 61.904 62.100 0.016 0.000 1.003 124 T CB 0.410 69.287 68.868 0.016 0.000 1.040 124 T HN 0.343 nan 8.240 nan 0.000 0.492 125 E N 1.264 121.481 120.200 0.029 0.000 4.139 125 E HA 0.252 4.605 4.350 0.006 0.000 0.227 125 E C -2.216 174.416 176.600 0.053 0.000 1.187 125 E CA -1.674 54.750 56.400 0.040 0.000 1.324 125 E CB 1.045 30.771 29.700 0.044 0.000 1.207 125 E HN 0.201 nan 8.360 nan 0.000 0.422 126 P HA -0.263 nan 4.420 nan 0.000 0.222 126 P C 1.162 178.520 177.300 0.097 0.000 1.142 126 P CA 1.283 64.412 63.100 0.047 0.000 0.788 126 P CB 0.162 31.873 31.700 0.019 0.000 0.767 127 E N 0.486 120.740 120.200 0.089 0.000 2.401 127 E HA -0.126 4.228 4.350 0.006 0.000 0.199 127 E C 1.661 178.337 176.600 0.127 0.000 1.023 127 E CA 0.798 57.260 56.400 0.104 0.000 0.859 127 E CB -0.926 28.815 29.700 0.069 0.000 0.780 127 E HN 0.378 nan 8.360 nan 0.000 0.523 128 L N -0.011 121.292 121.223 0.133 0.000 2.616 128 L HA 0.122 4.465 4.340 0.006 0.000 0.229 128 L C 2.079 179.089 176.870 0.233 0.000 1.110 128 L CA -0.281 54.651 54.840 0.154 0.000 0.884 128 L CB -0.081 42.059 42.059 0.134 0.000 1.115 128 L HN 0.032 nan 8.230 nan 0.000 0.481 129 L N 0.177 121.545 121.223 0.241 0.000 2.081 129 L HA -0.200 4.144 4.340 0.006 0.000 0.212 129 L C 2.463 179.613 176.870 0.466 0.000 1.080 129 L CA 1.536 56.540 54.840 0.273 0.000 0.754 129 L CB -0.434 41.654 42.059 0.047 0.000 0.893 129 L HN 0.083 nan 8.230 nan 0.000 0.433 130 V N -0.475 119.755 119.914 0.527 0.000 2.453 130 V HA -0.331 3.792 4.120 0.006 0.000 0.252 130 V C 2.540 178.859 176.094 0.375 0.000 1.068 130 V CA 1.881 64.472 62.300 0.486 0.000 1.070 130 V CB -0.546 31.421 31.823 0.240 0.000 0.664 130 V HN 0.572 nan 8.190 nan 0.000 0.461 131 A N -1.385 121.586 122.820 0.252 0.000 1.933 131 A HA -0.224 4.099 4.320 0.006 0.000 0.218 131 A C 2.087 179.741 177.584 0.116 0.000 1.175 131 A CA 1.795 53.920 52.037 0.147 0.000 0.628 131 A CB -0.800 18.202 19.000 0.002 0.000 0.814 131 A HN 0.762 nan 8.150 nan 0.000 0.444 132 H N -0.754 118.452 119.070 0.226 0.000 2.436 132 H HA 0.094 4.653 4.556 0.006 0.000 0.294 132 H C 2.560 177.969 175.328 0.135 0.000 1.048 132 H CA 1.171 57.303 56.048 0.140 0.000 1.353 132 H CB -0.261 29.548 29.762 0.079 0.000 1.414 132 H HN 0.536 nan 8.280 nan 0.000 0.536 133 A N 1.088 124.160 122.820 0.420 0.000 1.858 133 A HA -0.231 4.092 4.320 0.006 0.000 0.216 133 A C 2.290 180.145 177.584 0.452 0.000 1.190 133 A CA 1.562 53.909 52.037 0.517 0.000 0.617 133 A CB -1.171 18.380 19.000 0.919 0.000 0.827 133 A HN 0.481 nan 8.150 nan 0.000 0.443 134 Y N 1.302 121.833 120.300 0.385 0.000 2.114 134 Y HA -0.235 4.319 4.550 0.006 0.000 0.282 134 Y C 2.546 178.551 175.900 0.176 0.000 1.165 134 Y CA 2.476 60.769 58.100 0.320 0.000 1.148 134 Y CB -0.947 37.690 38.460 0.295 0.000 0.972 134 Y HN 0.282 nan 8.280 nan 0.000 0.504 135 T N 1.494 116.062 114.554 0.023 0.000 2.652 135 T HA -0.168 4.186 4.350 0.006 0.000 0.267 135 T C 1.892 176.460 174.700 -0.220 0.000 1.039 135 T CA 1.768 63.760 62.100 -0.180 0.000 1.153 135 T CB -0.115 68.682 68.868 -0.118 0.000 0.863 135 T HN 0.249 nan 8.240 nan 0.000 0.428 136 R N 0.248 120.634 120.500 -0.191 0.000 2.064 136 R HA 0.023 4.366 4.340 0.006 0.000 0.228 136 R C 2.325 178.571 176.300 -0.090 0.000 1.144 136 R CA 1.457 57.420 56.100 -0.228 0.000 0.932 136 R CB -1.323 28.648 30.300 -0.550 0.000 0.833 136 R HN 0.461 nan 8.270 nan 0.000 0.429 137 Y N 1.528 121.893 120.300 0.108 0.000 2.114 137 Y HA -0.089 4.465 4.550 0.006 0.000 0.284 137 Y C 2.522 178.311 175.900 -0.186 0.000 1.143 137 Y CA 0.885 58.979 58.100 -0.010 0.000 1.135 137 Y CB -0.948 37.468 38.460 -0.073 0.000 0.980 137 Y HN -0.068 nan 8.280 nan 0.000 0.499 138 L N -0.922 120.248 121.223 -0.088 0.000 2.201 138 L HA -0.119 4.224 4.340 0.006 0.000 0.212 138 L C 2.513 179.321 176.870 -0.103 0.000 1.105 138 L CA 1.190 55.940 54.840 -0.150 0.000 0.775 138 L CB -1.194 40.746 42.059 -0.197 0.000 0.913 138 L HN 0.372 nan 8.230 nan 0.000 0.440 139 G N -0.150 108.594 108.800 -0.092 0.000 2.404 139 G HA2 -0.192 3.772 3.960 0.006 0.000 0.215 139 G HA3 -0.192 3.772 3.960 0.006 0.000 0.215 139 G C 1.805 176.747 174.900 0.071 0.000 1.174 139 G CA 0.738 45.840 45.100 0.003 0.000 0.780 139 G HN 0.435 nan 8.290 nan 0.000 0.537 140 A N 0.509 123.390 122.820 0.100 0.000 1.933 140 A HA 0.098 4.422 4.320 0.006 0.000 0.218 140 A C 2.244 179.899 177.584 0.118 0.000 1.175 140 A CA 1.091 53.230 52.037 0.170 0.000 0.628 140 A CB -0.334 18.835 19.000 0.283 0.000 0.814 140 A HN 0.293 nan 8.150 nan 0.000 0.444 141 L N -0.159 121.021 121.223 -0.072 0.000 2.376 141 L HA -0.002 4.341 4.340 0.006 0.000 0.219 141 L C 2.136 178.983 176.870 -0.038 0.000 1.133 141 L CA 1.650 56.381 54.840 -0.182 0.000 0.816 141 L CB -0.994 40.842 42.059 -0.372 0.000 0.933 141 L HN 0.372 nan 8.230 nan 0.000 0.449 142 S N -1.066 114.645 115.700 0.018 0.000 2.510 142 S HA 0.113 4.586 4.470 0.006 0.000 0.230 142 S C 1.709 176.364 174.600 0.091 0.000 1.066 142 S CA 0.647 58.878 58.200 0.051 0.000 0.941 142 S CB 0.335 63.571 63.200 0.059 0.000 0.829 142 S HN 0.451 nan 8.310 nan 0.000 0.530 143 G N 0.688 109.563 108.800 0.125 0.000 3.126 143 G HA2 0.332 4.296 3.960 0.006 0.000 0.224 143 G HA3 0.332 4.296 3.960 0.006 0.000 0.224 143 G C 1.191 176.197 174.900 0.176 0.000 1.142 143 G CA 0.492 45.679 45.100 0.145 0.000 0.759 143 G HN 0.488 nan 8.290 nan 0.000 0.550 144 G N 0.913 109.835 108.800 0.203 0.000 2.480 144 G HA2 -0.241 3.723 3.960 0.006 0.000 0.216 144 G HA3 -0.241 3.723 3.960 0.006 0.000 0.216 144 G C 1.729 176.803 174.900 0.290 0.000 1.200 144 G CA 0.931 46.218 45.100 0.312 0.000 0.782 144 G HN 0.318 nan 8.290 nan 0.000 0.554 145 Q N 0.174 120.085 119.800 0.185 0.000 2.152 145 Q HA -0.100 4.244 4.340 0.006 0.000 0.206 145 Q C 3.001 179.052 176.000 0.085 0.000 0.985 145 Q CA 1.250 57.127 55.803 0.122 0.000 0.863 145 Q CB -0.844 27.945 28.738 0.085 0.000 0.904 145 Q HN 0.421 nan 8.270 nan 0.000 0.422 146 V N 1.196 121.167 119.914 0.095 0.000 2.261 146 V HA -0.257 3.866 4.120 0.006 0.000 0.246 146 V C 2.473 178.615 176.094 0.079 0.000 1.047 146 V CA 1.608 63.955 62.300 0.078 0.000 1.015 146 V CB -0.745 31.131 31.823 0.088 0.000 0.642 146 V HN 0.271 nan 8.190 nan 0.000 0.446 147 L N -0.144 121.144 121.223 0.109 0.000 2.131 147 L HA -0.192 4.152 4.340 0.006 0.000 0.210 147 L C 2.597 179.442 176.870 -0.042 0.000 1.092 147 L CA 1.664 56.575 54.840 0.119 0.000 0.759 147 L CB -0.667 41.477 42.059 0.141 0.000 0.903 147 L HN 0.367 nan 8.230 nan 0.000 0.435 148 K N 1.146 121.433 120.400 -0.189 0.000 1.985 148 K HA -0.210 4.114 4.320 0.006 0.000 0.210 148 K C 2.090 178.572 176.600 -0.197 0.000 1.047 148 K CA 1.600 57.638 56.287 -0.417 0.000 0.932 148 K CB 0.023 32.412 32.500 -0.185 0.000 0.716 148 K HN 0.243 nan 8.250 nan 0.000 0.439 149 K N 0.484 120.835 120.400 -0.083 0.000 2.097 149 K HA -0.110 4.213 4.320 0.006 0.000 0.206 149 K C 2.209 178.776 176.600 -0.055 0.000 1.049 149 K CA 1.481 57.734 56.287 -0.057 0.000 0.933 149 K CB -0.191 32.296 32.500 -0.022 0.000 0.717 149 K HN 0.231 nan 8.250 nan 0.000 0.442 150 I N 1.274 121.834 120.570 -0.018 0.000 2.179 150 I HA -0.289 3.885 4.170 0.006 0.000 0.242 150 I C 2.591 178.654 176.117 -0.089 0.000 1.088 150 I CA 1.242 62.540 61.300 -0.004 0.000 1.357 150 I CB -0.441 37.635 38.000 0.126 0.000 1.051 150 I HN 0.167 nan 8.210 nan 0.000 0.409 151 A N 0.014 122.775 122.820 -0.098 0.000 1.930 151 A HA -0.232 4.091 4.320 0.006 0.000 0.217 151 A C 2.244 179.667 177.584 -0.268 0.000 1.175 151 A CA 1.354 53.229 52.037 -0.271 0.000 0.627 151 A CB -0.570 18.235 19.000 -0.325 0.000 0.815 151 A HN 0.467 nan 8.150 nan 0.000 0.443 152 Q N -0.606 119.080 119.800 -0.190 0.000 2.096 152 Q HA -0.235 4.108 4.340 0.006 0.000 0.204 152 Q C 2.209 178.139 176.000 -0.117 0.000 0.982 152 Q CA 1.948 57.667 55.803 -0.139 0.000 0.850 152 Q CB -0.203 28.473 28.738 -0.103 0.000 0.901 152 Q HN 0.750 nan 8.270 nan 0.000 0.422 153 K N 0.205 120.539 120.400 -0.110 0.000 2.062 153 K HA -0.088 4.235 4.320 0.006 0.000 0.205 153 K C 2.007 178.541 176.600 -0.110 0.000 1.051 153 K CA 1.046 57.277 56.287 -0.093 0.000 0.941 153 K CB -0.079 32.375 32.500 -0.078 0.000 0.719 153 K HN 0.146 nan 8.250 nan 0.000 0.440 154 A N 0.997 123.725 122.820 -0.154 0.000 1.929 154 A HA -0.026 4.297 4.320 0.006 0.000 0.216 154 A C 1.985 179.477 177.584 -0.155 0.000 1.176 154 A CA 0.988 52.919 52.037 -0.176 0.000 0.628 154 A CB -0.376 18.462 19.000 -0.269 0.000 0.816 154 A HN 0.309 nan 8.150 nan 0.000 0.444 155 L N -0.915 120.210 121.223 -0.163 0.000 2.418 155 L HA 0.002 4.346 4.340 0.006 0.000 0.218 155 L C -0.210 176.646 176.870 -0.023 0.000 1.125 155 L CA 0.183 54.972 54.840 -0.085 0.000 0.835 155 L CB -0.526 41.484 42.059 -0.081 0.000 0.953 155 L HN 0.290 nan 8.230 nan 0.000 0.454 156 D N 1.806 122.177 120.400 -0.047 0.000 2.740 156 D HA -0.175 4.468 4.640 0.006 0.000 0.231 156 D C 0.064 176.357 176.300 -0.012 0.000 1.194 156 D CA 0.686 54.667 54.000 -0.033 0.000 0.673 156 D CB -0.979 39.803 40.800 -0.029 0.000 0.995 156 D HN 0.259 nan 8.370 nan 0.000 0.411 157 L N 0.606 121.820 121.223 -0.015 0.000 2.473 157 L HA 0.202 4.545 4.340 0.006 0.000 0.268 157 L C -0.706 176.153 176.870 -0.019 0.000 1.215 157 L CA -1.127 53.708 54.840 -0.008 0.000 0.823 157 L CB -0.298 41.723 42.059 -0.064 0.000 1.099 157 L HN 0.020 nan 8.230 nan 0.000 0.483 158 P HA 0.065 nan 4.420 nan 0.000 0.274 158 P C -0.508 176.771 177.300 -0.035 0.000 1.246 158 P CA -0.540 62.559 63.100 -0.001 0.000 0.795 158 P CB 0.804 32.524 31.700 0.033 0.000 1.006 159 S N -1.252 114.426 115.700 -0.035 0.000 3.697 159 S HA 0.122 4.596 4.470 0.006 0.000 0.207 159 S C 0.797 175.364 174.600 -0.055 0.000 1.459 159 S CA -0.234 57.934 58.200 -0.053 0.000 1.122 159 S CB -1.382 61.794 63.200 -0.041 0.000 1.311 159 S HN 0.461 nan 8.310 nan 0.000 0.487 160 S N 0.008 115.665 115.700 -0.072 0.000 2.568 160 S HA 0.476 4.949 4.470 0.006 0.000 0.232 160 S C 1.367 175.893 174.600 -0.122 0.000 0.975 160 S CA -0.079 58.084 58.200 -0.061 0.000 0.949 160 S CB -0.422 62.788 63.200 0.017 0.000 0.829 160 S HN 1.491 nan 8.310 nan 0.000 0.479 161 G N 0.920 109.622 108.800 -0.162 0.000 2.283 161 G HA2 -0.239 3.724 3.960 0.006 0.000 0.280 161 G HA3 -0.239 3.724 3.960 0.006 0.000 0.280 161 G C -0.265 174.491 174.900 -0.240 0.000 1.029 161 G CA 0.623 45.620 45.100 -0.172 0.000 0.840 161 G HN 0.658 nan 8.290 nan 0.000 0.505 162 E N -2.601 117.330 120.200 -0.449 0.000 2.449 162 E HA 0.609 4.963 4.350 0.006 0.000 0.278 162 E C 0.844 176.830 176.600 -1.024 0.000 0.992 162 E CA -0.623 55.438 56.400 -0.565 0.000 0.807 162 E CB 1.505 30.925 29.700 -0.467 0.000 1.350 162 E HN 1.158 nan 8.360 nan 0.000 0.462 163 G N 0.116 108.525 108.800 -0.653 0.000 2.238 163 G HA2 -0.220 3.743 3.960 0.006 0.000 0.217 163 G HA3 -0.220 3.743 3.960 0.006 0.000 0.217 163 G C 0.376 175.463 174.900 0.313 0.000 0.996 163 G CA 0.086 44.939 45.100 -0.412 0.000 0.632 163 G HN 0.333 nan 8.290 nan 0.000 0.503 164 L N 0.313 121.645 121.223 0.181 0.000 3.358 164 L HA 0.533 4.877 4.340 0.006 0.000 0.301 164 L C 2.293 179.347 176.870 0.307 0.000 1.276 164 L CA 0.432 55.528 54.840 0.426 0.000 1.028 164 L CB 0.463 42.702 42.059 0.301 0.000 1.421 164 L HN 0.234 nan 8.230 nan 0.000 0.604 165 A N 0.646 123.544 122.820 0.130 0.000 1.978 165 A HA -0.265 4.059 4.320 0.006 0.000 0.220 165 A C 1.982 179.515 177.584 -0.085 0.000 1.170 165 A CA 1.575 53.612 52.037 0.000 0.000 0.636 165 A CB -0.538 18.433 19.000 -0.047 0.000 0.810 165 A HN 0.494 nan 8.150 nan 0.000 0.448 166 F N -0.023 119.820 119.950 -0.179 0.000 2.154 166 F HA -0.192 4.338 4.527 0.005 0.000 0.301 166 F C 1.375 176.801 175.800 -0.623 0.000 1.087 166 F CA 1.438 59.157 58.000 -0.469 0.000 1.274 166 F CB -0.418 38.246 39.000 -0.560 0.000 1.009 166 F HN 0.208 nan 8.300 nan 0.000 0.485 167 F N 0.080 119.842 119.950 -0.314 0.000 2.816 167 F HA 0.125 4.656 4.527 0.006 0.000 0.302 167 F C 0.599 176.217 175.800 -0.304 0.000 1.178 167 F CA 0.450 58.259 58.000 -0.317 0.000 1.421 167 F CB -0.597 38.410 39.000 0.011 0.000 1.114 167 F HN -0.277 nan 8.300 nan 0.000 0.573 168 T N -0.023 114.342 114.554 -0.315 0.000 2.841 168 T HA 0.365 4.718 4.350 0.006 0.000 0.285 168 T C -0.847 173.587 174.700 -0.443 0.000 0.991 168 T CA -0.347 61.620 62.100 -0.222 0.000 0.966 168 T CB 0.798 69.602 68.868 -0.108 0.000 0.962 168 T HN -0.227 nan 8.240 nan 0.000 0.438 169 F N 5.302 125.119 119.950 -0.221 0.000 2.309 169 F HA 0.294 4.825 4.527 0.006 0.000 0.366 169 F C -1.036 174.643 175.800 -0.201 0.000 1.104 169 F CA -2.255 55.586 58.000 -0.264 0.000 1.179 169 F CB 1.152 39.962 39.000 -0.316 0.000 1.437 169 F HN 0.407 nan 8.300 nan 0.000 0.528 170 P HA -0.183 nan 4.420 nan 0.000 0.216 170 P C 0.250 177.528 177.300 -0.037 0.000 1.150 170 P CA 1.479 64.546 63.100 -0.054 0.000 0.837 170 P CB 0.213 31.870 31.700 -0.071 0.000 0.786 171 N N -0.501 118.174 118.700 -0.043 0.000 2.434 171 N HA 0.153 4.896 4.740 0.006 0.000 0.196 171 N C 0.201 175.661 175.510 -0.083 0.000 1.183 171 N CA -0.028 52.999 53.050 -0.038 0.000 0.849 171 N CB -0.160 38.320 38.487 -0.012 0.000 0.992 171 N HN 0.237 nan 8.380 nan 0.000 0.460 172 I N 0.329 120.837 120.570 -0.103 0.000 2.439 172 I HA 0.261 4.434 4.170 0.006 0.000 0.283 172 I C 0.676 176.754 176.117 -0.065 0.000 1.023 172 I CA -0.486 60.722 61.300 -0.153 0.000 1.100 172 I CB 1.728 39.517 38.000 -0.351 0.000 1.238 172 I HN -0.012 nan 8.210 nan 0.000 0.445 173 A N 4.039 126.843 122.820 -0.026 0.000 1.872 173 A HA -0.022 4.302 4.320 0.006 0.000 0.214 173 A C 1.209 178.791 177.584 -0.004 0.000 1.187 173 A CA 1.107 53.139 52.037 -0.007 0.000 0.614 173 A CB 0.045 19.048 19.000 0.006 0.000 0.826 173 A HN 0.544 nan 8.150 nan 0.000 0.442 174 S N -1.709 113.994 115.700 0.006 0.000 2.596 174 S HA 0.556 5.029 4.470 0.006 0.000 0.318 174 S C 0.796 175.407 174.600 0.017 0.000 1.097 174 S CA -0.054 58.153 58.200 0.011 0.000 1.080 174 S CB 1.326 64.537 63.200 0.018 0.000 0.991 174 S HN 0.766 nan 8.310 nan 0.000 0.471 175 A N 4.296 127.113 122.820 -0.005 0.000 1.940 175 A HA -0.043 4.280 4.320 0.006 0.000 0.219 175 A C 2.064 179.664 177.584 0.025 0.000 1.176 175 A CA 2.450 54.477 52.037 -0.018 0.000 0.631 175 A CB -1.299 17.677 19.000 -0.039 0.000 0.814 175 A HN 0.778 nan 8.150 nan 0.000 0.446 176 T N -0.008 114.557 114.554 0.019 0.000 2.737 176 T HA -0.116 4.237 4.350 0.006 0.000 0.265 176 T C 1.909 176.619 174.700 0.016 0.000 1.038 176 T CA 1.691 63.801 62.100 0.017 0.000 1.144 176 T CB -0.209 68.666 68.868 0.012 0.000 0.866 176 T HN 0.575 nan 8.240 nan 0.000 0.434 177 K N 0.251 120.664 120.400 0.023 0.000 2.147 177 K HA -0.045 4.279 4.320 0.006 0.000 0.205 177 K C 1.967 178.565 176.600 -0.003 0.000 1.049 177 K CA 1.123 57.417 56.287 0.011 0.000 0.936 177 K CB -0.283 32.230 32.500 0.023 0.000 0.722 177 K HN 0.268 nan 8.250 nan 0.000 0.446 178 F N 2.208 122.093 119.950 -0.107 0.000 2.163 178 F HA -0.093 4.438 4.527 0.006 0.000 0.297 178 F C 1.794 177.510 175.800 -0.140 0.000 1.094 178 F CA 1.375 59.275 58.000 -0.167 0.000 1.290 178 F CB 0.105 38.965 39.000 -0.233 0.000 1.017 178 F HN -0.204 nan 8.300 nan 0.000 0.483 179 K N -0.048 120.324 120.400 -0.047 0.000 2.152 179 K HA -0.213 4.111 4.320 0.006 0.000 0.206 179 K C 2.061 178.614 176.600 -0.078 0.000 1.048 179 K CA 1.786 58.039 56.287 -0.057 0.000 0.933 179 K CB -0.235 32.274 32.500 0.015 0.000 0.721 179 K HN 0.443 nan 8.250 nan 0.000 0.447 180 Q N 0.334 120.081 119.800 -0.089 0.000 2.016 180 Q HA -0.152 4.192 4.340 0.006 0.000 0.200 180 Q C 2.161 178.087 176.000 -0.124 0.000 0.978 180 Q CA 1.176 56.936 55.803 -0.073 0.000 0.833 180 Q CB -0.187 28.519 28.738 -0.053 0.000 0.895 180 Q HN 0.192 nan 8.270 nan 0.000 0.427 181 L N -0.277 120.815 121.223 -0.218 0.000 2.083 181 L HA -0.191 4.152 4.340 0.006 0.000 0.209 181 L C 2.056 178.744 176.870 -0.303 0.000 1.083 181 L CA 1.745 56.429 54.840 -0.260 0.000 0.752 181 L CB -0.672 41.181 42.059 -0.344 0.000 0.899 181 L HN 0.172 nan 8.230 nan 0.000 0.433 182 Y N 0.391 120.339 120.300 -0.586 0.000 2.163 182 Y HA -0.186 4.367 4.550 0.005 0.000 0.288 182 Y C 2.705 178.509 175.900 -0.160 0.000 1.136 182 Y CA 1.840 59.671 58.100 -0.448 0.000 1.147 182 Y CB -0.097 38.066 38.460 -0.495 0.000 0.987 182 Y HN 0.151 nan 8.280 nan 0.000 0.509 183 R N -0.970 119.536 120.500 0.009 0.000 2.081 183 R HA -0.181 4.162 4.340 0.006 0.000 0.235 183 R C 2.643 178.896 176.300 -0.077 0.000 1.131 183 R CA 1.369 57.470 56.100 0.001 0.000 0.960 183 R CB -0.731 29.588 30.300 0.032 0.000 0.856 183 R HN 0.288 nan 8.270 nan 0.000 0.436 184 S N 0.649 116.296 115.700 -0.088 0.000 2.353 184 S HA -0.156 4.317 4.470 0.006 0.000 0.222 184 S C 2.021 176.560 174.600 -0.102 0.000 1.035 184 S CA 1.105 59.256 58.200 -0.081 0.000 1.025 184 S CB -0.018 63.139 63.200 -0.072 0.000 0.902 184 S HN 0.187 nan 8.310 nan 0.000 0.440 185 R N 0.489 120.907 120.500 -0.137 0.000 2.105 185 R HA 0.031 4.374 4.340 0.006 0.000 0.239 185 R C 2.408 178.590 176.300 -0.198 0.000 1.135 185 R CA 1.421 57.432 56.100 -0.148 0.000 0.967 185 R CB -1.026 29.195 30.300 -0.132 0.000 0.861 185 R HN 0.541 nan 8.270 nan 0.000 0.442 186 M N 0.720 120.170 119.600 -0.251 0.000 2.117 186 M HA -0.140 4.344 4.480 0.006 0.000 0.262 186 M C 1.274 177.497 176.300 -0.128 0.000 1.065 186 M CA 1.439 56.614 55.300 -0.208 0.000 1.114 186 M CB -0.260 32.234 32.600 -0.176 0.000 1.361 186 M HN 0.028 nan 8.290 nan 0.000 0.408 187 N N 0.019 118.658 118.700 -0.103 0.000 2.573 187 N HA -0.072 4.671 4.740 0.006 0.000 0.187 187 N C 1.522 176.995 175.510 -0.063 0.000 1.107 187 N CA 1.358 54.364 53.050 -0.073 0.000 0.918 187 N CB -0.281 38.171 38.487 -0.059 0.000 0.966 187 N HN 0.387 nan 8.380 nan 0.000 0.448 188 S N -0.803 114.854 115.700 -0.072 0.000 2.556 188 S HA 0.159 4.632 4.470 0.006 0.000 0.216 188 S C 0.559 175.126 174.600 -0.055 0.000 0.970 188 S CA -0.466 57.700 58.200 -0.057 0.000 0.912 188 S CB 0.034 63.201 63.200 -0.055 0.000 0.790 188 S HN -0.033 nan 8.310 nan 0.000 0.504 189 L N 3.417 124.600 121.223 -0.067 0.000 2.499 189 L HA 0.266 4.609 4.340 0.006 0.000 0.273 189 L C 0.134 176.984 176.870 -0.033 0.000 1.195 189 L CA 0.712 55.519 54.840 -0.055 0.000 0.882 189 L CB 0.191 42.213 42.059 -0.061 0.000 1.133 189 L HN 0.254 nan 8.230 nan 0.000 0.483 190 E N 6.668 126.855 120.200 -0.022 0.000 2.146 190 E HA 0.508 4.862 4.350 0.006 0.000 0.282 190 E C -0.502 176.095 176.600 -0.004 0.000 0.989 190 E CA -0.132 56.260 56.400 -0.013 0.000 0.799 190 E CB 1.361 31.055 29.700 -0.010 0.000 1.088 190 E HN 0.582 nan 8.360 nan 0.000 0.397 191 M N -0.715 118.882 119.600 -0.004 0.000 2.534 191 M HA 0.368 4.852 4.480 0.006 0.000 0.280 191 M C -0.170 176.130 176.300 0.000 0.000 1.217 191 M CA -1.032 54.269 55.300 0.003 0.000 0.893 191 M CB 1.699 34.303 32.600 0.006 0.000 1.730 191 M HN 0.211 nan 8.290 nan 0.000 0.483 192 T N -1.610 112.946 114.554 0.004 0.000 2.802 192 T HA 0.351 4.705 4.350 0.006 0.000 0.305 192 T C -2.154 172.546 174.700 0.001 0.000 1.053 192 T CA -0.871 61.230 62.100 0.002 0.000 1.058 192 T CB 0.137 69.008 68.868 0.004 0.000 0.988 192 T HN 0.580 nan 8.240 nan 0.000 0.539 193 P HA 0.000 nan 4.420 nan 0.000 0.218 193 P C 1.565 178.865 177.300 0.000 0.000 1.149 193 P CA 1.295 64.394 63.100 -0.002 0.000 0.817 193 P CB -0.252 31.446 31.700 -0.003 0.000 0.785 194 A N -0.609 122.213 122.820 0.003 0.000 1.841 194 A HA -0.139 4.185 4.320 0.006 0.000 0.214 194 A C 2.333 179.922 177.584 0.008 0.000 1.195 194 A CA 1.688 53.728 52.037 0.005 0.000 0.611 194 A CB -1.631 17.373 19.000 0.006 0.000 0.835 194 A HN -0.016 nan 8.150 nan 0.000 0.443 195 V N 0.453 120.374 119.914 0.011 0.000 2.282 195 V HA -0.316 3.807 4.120 0.006 0.000 0.249 195 V C 2.705 178.808 176.094 0.015 0.000 1.057 195 V CA 2.528 64.838 62.300 0.017 0.000 1.032 195 V CB -0.859 30.976 31.823 0.020 0.000 0.645 195 V HN 0.724 nan 8.190 nan 0.000 0.447 196 R N -0.115 120.389 120.500 0.007 0.000 2.159 196 R HA -0.258 4.085 4.340 0.006 0.000 0.237 196 R C 2.261 178.560 176.300 -0.001 0.000 1.131 196 R CA 1.909 58.009 56.100 -0.001 0.000 0.982 196 R CB -0.226 30.069 30.300 -0.009 0.000 0.868 196 R HN 0.539 nan 8.270 nan 0.000 0.453 197 Q N 0.661 120.462 119.800 0.002 0.000 2.123 197 Q HA -0.062 4.282 4.340 0.006 0.000 0.199 197 Q C 1.756 177.760 176.000 0.007 0.000 0.966 197 Q CA 1.639 57.443 55.803 0.002 0.000 0.845 197 Q CB 0.029 28.769 28.738 0.002 0.000 0.907 197 Q HN 0.332 nan 8.270 nan 0.000 0.439 198 R N -0.769 119.739 120.500 0.013 0.000 2.115 198 R HA -0.005 4.338 4.340 0.006 0.000 0.226 198 R C 2.203 178.518 176.300 0.024 0.000 1.100 198 R CA 1.122 57.235 56.100 0.021 0.000 0.980 198 R CB -0.182 30.134 30.300 0.027 0.000 0.875 198 R HN 0.153 nan 8.270 nan 0.000 0.445 199 V N 1.450 121.378 119.914 0.023 0.000 2.343 199 V HA -0.240 3.883 4.120 0.006 0.000 0.247 199 V C 2.298 178.398 176.094 0.010 0.000 1.051 199 V CA 1.410 63.725 62.300 0.025 0.000 1.036 199 V CB -0.339 31.496 31.823 0.021 0.000 0.654 199 V HN 0.252 nan 8.190 nan 0.000 0.451 200 I N 0.014 120.584 120.570 0.001 0.000 2.252 200 I HA -0.179 3.995 4.170 0.006 0.000 0.245 200 I C 2.526 178.652 176.117 0.015 0.000 1.102 200 I CA 1.578 62.878 61.300 -0.000 0.000 1.385 200 I CB -1.067 36.928 38.000 -0.009 0.000 1.064 200 I HN 0.461 nan 8.210 nan 0.000 0.414 201 E N 0.303 120.511 120.200 0.013 0.000 2.077 201 E HA -0.275 4.079 4.350 0.006 0.000 0.193 201 E C 2.010 178.622 176.600 0.019 0.000 0.989 201 E CA 1.188 57.597 56.400 0.016 0.000 0.800 201 E CB -0.038 29.670 29.700 0.014 0.000 0.746 201 E HN 0.325 nan 8.360 nan 0.000 0.452 202 E N 0.928 121.136 120.200 0.012 0.000 2.077 202 E HA -0.172 4.182 4.350 0.006 0.000 0.193 202 E C 1.861 178.420 176.600 -0.069 0.000 0.989 202 E CA 1.322 57.710 56.400 -0.019 0.000 0.800 202 E CB -0.242 29.449 29.700 -0.015 0.000 0.746 202 E HN 0.255 nan 8.360 nan 0.000 0.452 203 A N 0.696 123.519 122.820 0.004 0.000 1.940 203 A HA -0.256 4.067 4.320 0.006 0.000 0.219 203 A C 2.029 179.763 177.584 0.250 0.000 1.176 203 A CA 1.987 54.098 52.037 0.124 0.000 0.631 203 A CB -0.434 18.690 19.000 0.207 0.000 0.814 203 A HN 0.213 nan 8.150 nan 0.000 0.446 204 K N -1.179 119.314 120.400 0.156 0.000 2.103 204 K HA -0.045 4.279 4.320 0.006 0.000 0.204 204 K C 2.039 178.715 176.600 0.126 0.000 1.052 204 K CA 1.472 57.854 56.287 0.159 0.000 0.945 204 K CB -0.318 32.215 32.500 0.054 0.000 0.722 204 K HN 0.442 nan 8.250 nan 0.000 0.443 205 T N 1.350 115.932 114.554 0.047 0.000 2.788 205 T HA -0.155 4.199 4.350 0.006 0.000 0.268 205 T C 2.006 176.672 174.700 -0.055 0.000 1.044 205 T CA 1.375 63.474 62.100 -0.002 0.000 1.139 205 T CB -0.234 68.636 68.868 0.003 0.000 0.867 205 T HN 0.316 nan 8.240 nan 0.000 0.454 206 A N 0.803 123.580 122.820 -0.071 0.000 1.908 206 A HA -0.043 4.280 4.320 0.006 0.000 0.218 206 A C 1.981 179.411 177.584 -0.256 0.000 1.181 206 A CA 1.408 53.341 52.037 -0.173 0.000 0.627 206 A CB -1.020 17.843 19.000 -0.228 0.000 0.818 206 A HN 0.481 nan 8.150 nan 0.000 0.445 207 F N -0.016 119.865 119.950 -0.115 0.000 2.146 207 F HA -0.092 4.438 4.527 0.006 0.000 0.298 207 F C 2.140 177.844 175.800 -0.159 0.000 1.096 207 F CA 1.358 59.296 58.000 -0.104 0.000 1.275 207 F CB -0.310 38.671 39.000 -0.032 0.000 1.008 207 F HN 0.098 nan 8.300 nan 0.000 0.480 208 L N -0.608 120.630 121.223 0.024 0.000 2.083 208 L HA -0.235 4.108 4.340 0.006 0.000 0.209 208 L C 2.325 179.079 176.870 -0.195 0.000 1.083 208 L CA 1.077 55.882 54.840 -0.057 0.000 0.752 208 L CB -0.788 41.246 42.059 -0.041 0.000 0.899 208 L HN 0.188 nan 8.230 nan 0.000 0.433 209 L N -0.390 120.631 121.223 -0.336 0.000 2.083 209 L HA -0.209 4.135 4.340 0.006 0.000 0.209 209 L C 2.435 178.990 176.870 -0.524 0.000 1.083 209 L CA 1.073 55.592 54.840 -0.535 0.000 0.752 209 L CB -0.579 40.860 42.059 -1.033 0.000 0.899 209 L HN 0.380 nan 8.230 nan 0.000 0.433 210 N N 0.223 118.610 118.700 -0.522 0.000 2.142 210 N HA -0.103 4.640 4.740 0.006 0.000 0.186 210 N C 1.940 176.889 175.510 -0.935 0.000 1.023 210 N CA 1.308 53.969 53.050 -0.649 0.000 0.852 210 N CB -0.009 38.147 38.487 -0.552 0.000 0.998 210 N HN 0.330 nan 8.380 nan 0.000 0.424 211 I N 1.590 121.889 120.570 -0.451 0.000 2.226 211 I HA -0.252 3.922 4.170 0.006 0.000 0.245 211 I C 2.325 178.355 176.117 -0.145 0.000 1.100 211 I CA 1.038 62.227 61.300 -0.186 0.000 1.374 211 I CB -0.214 37.792 38.000 0.010 0.000 1.057 211 I HN 0.126 nan 8.210 nan 0.000 0.413 212 Q N 0.123 119.816 119.800 -0.178 0.000 2.124 212 Q HA -0.223 4.121 4.340 0.006 0.000 0.202 212 Q C 2.279 178.204 176.000 -0.123 0.000 0.977 212 Q CA 1.300 57.033 55.803 -0.117 0.000 0.850 212 Q CB -0.170 28.492 28.738 -0.127 0.000 0.901 212 Q HN 0.388 nan 8.270 nan 0.000 0.429 213 L N -0.086 121.001 121.223 -0.227 0.000 2.056 213 L HA -0.141 4.203 4.340 0.006 0.000 0.207 213 L C 1.787 178.605 176.870 -0.087 0.000 1.078 213 L CA 1.677 56.407 54.840 -0.183 0.000 0.749 213 L CB -0.467 41.449 42.059 -0.239 0.000 0.901 213 L HN 0.063 nan 8.230 nan 0.000 0.433 214 F N 0.630 120.521 119.950 -0.097 0.000 2.134 214 F HA -0.151 4.380 4.527 0.006 0.000 0.299 214 F C 2.495 178.276 175.800 -0.031 0.000 1.097 214 F CA 1.348 59.280 58.000 -0.113 0.000 1.264 214 F CB -1.201 37.809 39.000 0.016 0.000 1.001 214 F HN 0.261 nan 8.300 nan 0.000 0.479 215 E N -0.103 120.209 120.200 0.187 0.000 2.110 215 E HA -0.224 4.129 4.350 0.006 0.000 0.193 215 E C 2.117 178.771 176.600 0.090 0.000 0.988 215 E CA 1.153 57.634 56.400 0.134 0.000 0.804 215 E CB -0.358 29.394 29.700 0.087 0.000 0.745 215 E HN 0.509 nan 8.360 nan 0.000 0.458 216 E N 1.240 121.465 120.200 0.041 0.000 2.051 216 E HA -0.187 4.166 4.350 0.006 0.000 0.192 216 E C 2.228 178.850 176.600 0.037 0.000 0.991 216 E CA 0.745 57.158 56.400 0.022 0.000 0.799 216 E CB 0.013 29.702 29.700 -0.017 0.000 0.748 216 E HN 0.218 nan 8.360 nan 0.000 0.449 217 L N 0.595 121.814 121.223 -0.006 0.000 2.083 217 L HA -0.206 4.137 4.340 0.006 0.000 0.209 217 L C 2.814 179.761 176.870 0.128 0.000 1.083 217 L CA 1.178 55.998 54.840 -0.034 0.000 0.752 217 L CB -0.525 41.317 42.059 -0.362 0.000 0.899 217 L HN 0.227 nan 8.230 nan 0.000 0.433 218 Q N 0.601 120.520 119.800 0.198 0.000 2.124 218 Q HA -0.246 4.097 4.340 0.006 0.000 0.202 218 Q C 1.986 178.101 176.000 0.190 0.000 0.977 218 Q CA 1.682 57.655 55.803 0.284 0.000 0.850 218 Q CB -0.035 28.863 28.738 0.266 0.000 0.901 218 Q HN 0.277 nan 8.270 nan 0.000 0.429 219 E N -0.551 119.738 120.200 0.149 0.000 2.152 219 E HA -0.032 4.322 4.350 0.006 0.000 0.192 219 E C 1.727 178.448 176.600 0.202 0.000 0.983 219 E CA 0.712 57.197 56.400 0.143 0.000 0.818 219 E CB -0.191 29.567 29.700 0.096 0.000 0.758 219 E HN 0.463 nan 8.360 nan 0.000 0.467 220 L N -0.268 121.062 121.223 0.179 0.000 2.141 220 L HA -0.100 4.243 4.340 0.006 0.000 0.209 220 L C 2.116 179.078 176.870 0.153 0.000 1.094 220 L CA 0.779 55.745 54.840 0.211 0.000 0.763 220 L CB -0.213 41.931 42.059 0.142 0.000 0.908 220 L HN 0.185 nan 8.230 nan 0.000 0.437 221 L N -0.956 120.349 121.223 0.136 0.000 2.418 221 L HA -0.019 4.324 4.340 0.006 0.000 0.218 221 L C 1.584 178.475 176.870 0.034 0.000 1.125 221 L CA 1.037 55.925 54.840 0.079 0.000 0.835 221 L CB -0.209 41.937 42.059 0.146 0.000 0.953 221 L HN 0.372 nan 8.230 nan 0.000 0.454 222 T N -5.448 109.157 114.554 0.085 0.000 3.337 222 T HA 0.191 4.545 4.350 0.006 0.000 0.299 222 T C 0.515 175.299 174.700 0.140 0.000 0.998 222 T CA -0.518 61.626 62.100 0.074 0.000 0.948 222 T CB -0.343 68.573 68.868 0.078 0.000 1.170 222 T HN 0.212 nan 8.240 nan 0.000 0.508 223 H N 0.000 119.097 119.070 0.045 0.000 2.539 223 H HA 0.000 4.559 4.556 0.006 0.000 0.296 223 H CA 0.000 56.070 56.048 0.036 0.000 1.023 223 H CB 0.000 29.781 29.762 0.031 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496