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 3dkw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEFQRVHQQL LQSHHLFEPL SPVQLQELLA SSDLVNLDKG AYVFRQGEPA DATA SEQUENCE HAFYYLISGC VKIYRLTPEG QEKILEVTNE RNTFAEAMMF MDTPNYVATA DATA SEQUENCE QAVVPSQLFR FSNKAYLRQL QDNTPLALAL LAKLSTRLHQ RIDEIETLSL DATA SEQUENCE KNATHRVVRY LLTLAAHAPG ENCRVEIPVA KQLVAGHLSI QPETFSRIMH DATA SEQUENCE RLGDEGIIHL DGREISILDR ERLECFE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.414 176.300 0.190 0.000 1.140 1 M CA 0.000 55.461 55.300 0.269 0.000 0.988 1 M CB 0.000 32.987 32.600 0.645 0.000 1.302 2 E N 1.974 122.060 120.200 -0.189 0.000 1.881 2 E HA 0.469 4.818 4.350 -0.001 0.000 0.264 2 E C -1.417 174.727 176.600 -0.759 0.000 1.243 2 E CA 0.704 56.879 56.400 -0.375 0.000 0.965 2 E CB -0.383 29.078 29.700 -0.398 0.000 1.055 2 E HN 0.289 nan 8.360 nan 0.000 0.412 3 F N 1.610 121.528 119.950 -0.054 0.000 2.831 3 F HA 0.296 4.823 4.527 -0.001 0.000 0.346 3 F C 0.067 175.869 175.800 0.003 0.000 1.224 3 F CA -0.749 57.232 58.000 -0.032 0.000 1.048 3 F CB 1.306 40.298 39.000 -0.013 0.000 1.339 3 F HN 0.118 nan 8.300 nan 0.000 0.514 4 Q N 1.974 121.869 119.800 0.158 0.000 2.451 4 Q HA 0.515 4.854 4.340 -0.001 0.000 0.281 4 Q C 0.480 176.598 176.000 0.195 0.000 1.099 4 Q CA -1.090 54.831 55.803 0.197 0.000 0.806 4 Q CB 2.990 31.906 28.738 0.298 0.000 1.419 4 Q HN 0.591 nan 8.270 nan 0.000 0.427 5 R N 0.197 120.786 120.500 0.148 0.000 2.240 5 R HA 0.002 4.342 4.340 -0.001 0.000 0.203 5 R C 1.627 177.985 176.300 0.098 0.000 1.011 5 R CA 0.491 56.655 56.100 0.107 0.000 1.007 5 R CB 0.201 30.546 30.300 0.075 0.000 0.911 5 R HN 0.333 nan 8.270 nan 0.000 0.468 6 V N 0.105 120.087 119.914 0.114 0.000 2.591 6 V HA -0.182 3.937 4.120 -0.001 0.000 0.249 6 V C 1.933 178.032 176.094 0.009 0.000 1.053 6 V CA 1.444 63.768 62.300 0.040 0.000 1.068 6 V CB -0.521 31.295 31.823 -0.011 0.000 0.689 6 V HN 0.391 nan 8.190 nan 0.000 0.462 7 H N 0.254 119.369 119.070 0.075 0.000 2.436 7 H HA -0.040 4.516 4.556 -0.001 0.000 0.294 7 H C 2.186 177.484 175.328 -0.051 0.000 1.048 7 H CA 1.358 57.458 56.048 0.087 0.000 1.353 7 H CB 0.225 30.073 29.762 0.145 0.000 1.414 7 H HN 0.554 nan 8.280 nan 0.000 0.536 8 Q N 0.353 120.198 119.800 0.074 0.000 2.432 8 Q HA -0.061 4.278 4.340 -0.001 0.000 0.205 8 Q C 1.964 177.945 176.000 -0.032 0.000 0.945 8 Q CA 0.304 56.092 55.803 -0.025 0.000 0.924 8 Q CB 0.280 29.030 28.738 0.019 0.000 1.016 8 Q HN 0.436 nan 8.270 nan 0.000 0.503 9 Q N 0.527 120.330 119.800 0.005 0.000 2.398 9 Q HA 0.025 4.364 4.340 -0.001 0.000 0.204 9 Q C 1.681 177.694 176.000 0.020 0.000 0.932 9 Q CA 0.290 56.103 55.803 0.016 0.000 0.916 9 Q CB 0.344 29.100 28.738 0.030 0.000 1.024 9 Q HN 0.388 nan 8.270 nan 0.000 0.504 10 L N -0.001 121.230 121.223 0.013 0.000 2.179 10 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 10 L C 1.927 178.794 176.870 -0.006 0.000 1.096 10 L CA 0.489 55.366 54.840 0.061 0.000 0.779 10 L CB -0.074 42.072 42.059 0.147 0.000 0.922 10 L HN 0.293 nan 8.230 nan 0.000 0.443 11 L N -0.606 120.503 121.223 -0.190 0.000 2.217 11 L HA -0.172 4.167 4.340 -0.001 0.000 0.211 11 L C 2.540 179.411 176.870 0.002 0.000 1.107 11 L CA 0.825 55.459 54.840 -0.343 0.000 0.783 11 L CB -0.419 41.181 42.059 -0.765 0.000 0.919 11 L HN 0.363 nan 8.230 nan 0.000 0.442 12 Q N 0.003 119.815 119.800 0.020 0.000 2.167 12 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 12 Q C 2.159 178.223 176.000 0.107 0.000 0.970 12 Q CA 1.593 57.441 55.803 0.076 0.000 0.855 12 Q CB 0.160 28.927 28.738 0.049 0.000 0.911 12 Q HN 0.419 nan 8.270 nan 0.000 0.438 13 S N -0.278 115.492 115.700 0.117 0.000 2.428 13 S HA -0.075 4.394 4.470 -0.001 0.000 0.230 13 S C 0.667 175.368 174.600 0.168 0.000 1.014 13 S CA 0.158 58.438 58.200 0.134 0.000 0.957 13 S CB -0.253 63.032 63.200 0.142 0.000 0.784 13 S HN 0.486 nan 8.310 nan 0.000 0.499 14 H N 0.999 120.135 119.070 0.110 0.000 2.615 14 H HA 0.064 4.619 4.556 -0.002 0.000 0.363 14 H C 1.384 176.725 175.328 0.021 0.000 1.148 14 H CA 0.472 56.569 56.048 0.082 0.000 1.401 14 H CB 0.713 30.539 29.762 0.107 0.000 1.461 14 H HN 0.425 nan 8.280 nan 0.000 0.588 15 H N 1.849 120.742 119.070 -0.296 0.000 2.470 15 H HA 0.011 4.566 4.556 -0.002 0.000 0.289 15 H C 1.842 177.124 175.328 -0.077 0.000 1.033 15 H CA 0.902 56.856 56.048 -0.155 0.000 1.331 15 H CB -0.088 29.543 29.762 -0.219 0.000 1.414 15 H HN 0.433 nan 8.280 nan 0.000 0.545 16 L N -0.652 120.400 121.223 -0.285 0.000 2.395 16 L HA 0.050 4.389 4.340 -0.001 0.000 0.218 16 L C 0.547 176.999 176.870 -0.697 0.000 1.130 16 L CA 0.713 55.266 54.840 -0.478 0.000 0.826 16 L CB -0.006 41.541 42.059 -0.853 0.000 0.941 16 L HN 0.293 nan 8.230 nan 0.000 0.451 17 F N -2.268 117.701 119.950 0.032 0.000 2.775 17 F HA 0.159 4.685 4.527 -0.002 0.000 0.313 17 F C 1.780 177.580 175.800 -0.001 0.000 1.121 17 F CA -0.284 57.708 58.000 -0.014 0.000 1.206 17 F CB 0.225 39.143 39.000 -0.136 0.000 1.052 17 F HN -0.159 nan 8.300 nan 0.000 0.524 18 E N 2.531 122.806 120.200 0.126 0.000 2.008 18 E HA -0.035 4.315 4.350 -0.001 0.000 0.191 18 E C -0.630 176.009 176.600 0.065 0.000 0.986 18 E CA 1.455 57.911 56.400 0.093 0.000 0.807 18 E CB -1.135 28.610 29.700 0.075 0.000 0.766 18 E HN 0.112 nan 8.360 nan 0.000 0.450 19 P HA -0.018 nan 4.420 nan 0.000 0.223 19 P C -0.172 177.140 177.300 0.021 0.000 1.151 19 P CA 0.600 63.714 63.100 0.023 0.000 0.787 19 P CB -0.015 31.688 31.700 0.006 0.000 0.788 20 L N 0.383 121.629 121.223 0.038 0.000 2.490 20 L HA 0.044 4.383 4.340 -0.001 0.000 0.274 20 L C 1.028 177.919 176.870 0.036 0.000 1.201 20 L CA -0.210 54.651 54.840 0.035 0.000 0.869 20 L CB 0.036 42.143 42.059 0.079 0.000 1.123 20 L HN 0.063 nan 8.230 nan 0.000 0.484 21 S N 2.443 118.154 115.700 0.018 0.000 2.601 21 S HA 0.292 4.762 4.470 -0.001 0.000 0.271 21 S C -1.845 172.769 174.600 0.022 0.000 1.305 21 S CA -1.321 56.889 58.200 0.016 0.000 1.022 21 S CB 1.244 64.447 63.200 0.005 0.000 0.940 21 S HN 0.406 nan 8.310 nan 0.000 0.525 22 P HA -0.106 nan 4.420 nan 0.000 0.218 22 P C 1.365 178.677 177.300 0.020 0.000 1.146 22 P CA 0.663 63.776 63.100 0.022 0.000 0.813 22 P CB -0.119 31.592 31.700 0.017 0.000 0.778 23 V N -0.340 119.581 119.914 0.012 0.000 2.379 23 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 23 V C 2.407 178.509 176.094 0.013 0.000 1.044 23 V CA 1.649 63.953 62.300 0.007 0.000 1.036 23 V CB -1.046 30.776 31.823 -0.001 0.000 0.664 23 V HN 0.151 nan 8.190 nan 0.000 0.453 24 Q N -0.705 119.103 119.800 0.013 0.000 2.311 24 Q HA -0.013 4.326 4.340 -0.001 0.000 0.203 24 Q C 2.125 178.151 176.000 0.042 0.000 0.954 24 Q CA 0.875 56.685 55.803 0.013 0.000 0.885 24 Q CB -0.179 28.552 28.738 -0.012 0.000 0.963 24 Q HN 0.522 nan 8.270 nan 0.000 0.471 25 L N 0.762 122.015 121.223 0.050 0.000 2.179 25 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 25 L C 2.297 179.211 176.870 0.074 0.000 1.096 25 L CA 1.660 56.537 54.840 0.062 0.000 0.779 25 L CB -0.331 41.752 42.059 0.041 0.000 0.922 25 L HN 0.120 nan 8.230 nan 0.000 0.443 26 Q N -0.766 119.079 119.800 0.074 0.000 2.123 26 Q HA -0.223 4.116 4.340 -0.001 0.000 0.199 26 Q C 2.096 178.181 176.000 0.142 0.000 0.966 26 Q CA 1.506 57.375 55.803 0.111 0.000 0.845 26 Q CB 0.014 28.785 28.738 0.055 0.000 0.907 26 Q HN 0.647 nan 8.270 nan 0.000 0.439 27 E N -0.176 120.081 120.200 0.095 0.000 2.208 27 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 27 E C 1.847 178.527 176.600 0.132 0.000 0.988 27 E CA 0.450 56.908 56.400 0.096 0.000 0.828 27 E CB 0.126 29.859 29.700 0.055 0.000 0.763 27 E HN 0.269 nan 8.360 nan 0.000 0.478 28 L N 0.551 121.862 121.223 0.147 0.000 2.156 28 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 28 L C 1.879 178.898 176.870 0.249 0.000 1.095 28 L CA 1.268 56.231 54.840 0.206 0.000 0.770 28 L CB -0.080 42.115 42.059 0.227 0.000 0.914 28 L HN 0.171 nan 8.230 nan 0.000 0.439 29 L N -0.872 120.477 121.223 0.210 0.000 2.395 29 L HA -0.017 4.322 4.340 -0.001 0.000 0.218 29 L C 2.509 179.422 176.870 0.070 0.000 1.130 29 L CA 0.672 55.589 54.840 0.128 0.000 0.826 29 L CB -0.704 41.403 42.059 0.080 0.000 0.941 29 L HN 0.321 nan 8.230 nan 0.000 0.451 30 A N 0.090 123.035 122.820 0.209 0.000 1.930 30 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 30 A C 2.428 180.075 177.584 0.104 0.000 1.175 30 A CA 1.790 53.972 52.037 0.243 0.000 0.627 30 A CB -0.396 18.769 19.000 0.275 0.000 0.815 30 A HN 0.478 nan 8.150 nan 0.000 0.443 31 S N -0.150 115.604 115.700 0.089 0.000 2.548 31 S HA 0.127 4.597 4.470 -0.001 0.000 0.215 31 S C 0.938 175.539 174.600 0.002 0.000 0.976 31 S CA 0.349 58.582 58.200 0.056 0.000 0.908 31 S CB -0.616 62.635 63.200 0.084 0.000 0.781 31 S HN 0.684 nan 8.310 nan 0.000 0.519 32 S N 1.101 116.776 115.700 -0.041 0.000 2.652 32 S HA 0.599 5.068 4.470 -0.001 0.000 0.270 32 S C -0.824 173.660 174.600 -0.194 0.000 1.243 32 S CA -0.615 57.475 58.200 -0.183 0.000 0.999 32 S CB 1.163 64.127 63.200 -0.392 0.000 0.973 32 S HN 0.288 nan 8.310 nan 0.000 0.544 33 D N -0.105 120.163 120.400 -0.221 0.000 2.819 33 D HA 0.443 5.082 4.640 -0.001 0.000 0.232 33 D C 0.552 176.748 176.300 -0.173 0.000 1.160 33 D CA -0.761 53.139 54.000 -0.167 0.000 0.858 33 D CB 1.398 42.131 40.800 -0.111 0.000 1.610 33 D HN 0.311 nan 8.370 nan 0.000 0.481 34 L N 2.189 123.307 121.223 -0.174 0.000 1.886 34 L HA 0.107 4.447 4.340 -0.001 0.000 0.226 34 L C 0.449 177.218 176.870 -0.169 0.000 1.091 34 L CA 0.902 55.603 54.840 -0.232 0.000 0.799 34 L CB -1.018 40.908 42.059 -0.221 0.000 0.889 34 L HN 0.498 nan 8.230 nan 0.000 0.429 35 V N 0.277 120.121 119.914 -0.117 0.000 3.284 35 V HA -0.159 3.960 4.120 -0.001 0.000 0.470 35 V C -0.894 175.159 176.094 -0.069 0.000 0.682 35 V CA -0.453 61.812 62.300 -0.057 0.000 2.009 35 V CB -1.312 30.519 31.823 0.013 0.000 2.467 35 V HN 0.661 nan 8.190 nan 0.000 0.498 36 N N 5.121 123.784 118.700 -0.063 0.000 2.399 36 N HA 0.831 5.570 4.740 -0.001 0.000 0.295 36 N C -0.557 174.923 175.510 -0.050 0.000 1.048 36 N CA -0.521 52.489 53.050 -0.066 0.000 0.886 36 N CB 2.045 40.492 38.487 -0.067 0.000 1.185 36 N HN 0.671 nan 8.380 nan 0.000 0.487 37 L N 0.904 122.093 121.223 -0.057 0.000 2.346 37 L HA 0.450 4.789 4.340 -0.001 0.000 0.276 37 L C 0.226 177.057 176.870 -0.066 0.000 1.006 37 L CA -0.859 53.945 54.840 -0.060 0.000 0.817 37 L CB 1.821 43.833 42.059 -0.077 0.000 1.272 37 L HN 0.411 nan 8.230 nan 0.000 0.421 38 D N 1.738 122.101 120.400 -0.063 0.000 2.539 38 D HA 0.205 4.845 4.640 -0.001 0.000 0.276 38 D C -0.500 175.751 176.300 -0.082 0.000 1.206 38 D CA -0.501 53.461 54.000 -0.063 0.000 1.081 38 D CB 1.084 41.854 40.800 -0.049 0.000 1.142 38 D HN 0.426 nan 8.370 nan 0.000 0.595 39 K N -0.699 119.654 120.400 -0.077 0.000 2.379 39 K HA 0.433 4.752 4.320 -0.001 0.000 0.284 39 K C 0.638 177.172 176.600 -0.109 0.000 1.044 39 K CA 0.012 56.244 56.287 -0.092 0.000 0.974 39 K CB 0.478 32.932 32.500 -0.075 0.000 0.962 39 K HN 0.501 nan 8.250 nan 0.000 0.474 40 G N 1.264 109.972 108.800 -0.154 0.000 2.160 40 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.244 40 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.244 40 G C -0.002 174.748 174.900 -0.250 0.000 1.022 40 G CA -0.029 44.949 45.100 -0.203 0.000 0.741 40 G HN 1.009 nan 8.290 nan 0.000 0.508 41 A N -0.443 122.235 122.820 -0.236 0.000 2.312 41 A HA 0.805 5.124 4.320 -0.001 0.000 0.326 41 A C -0.306 177.113 177.584 -0.275 0.000 1.172 41 A CA -0.711 51.218 52.037 -0.181 0.000 0.821 41 A CB 0.838 19.781 19.000 -0.096 0.000 1.166 41 A HN 0.571 nan 8.150 nan 0.000 0.493 42 Y N 1.713 121.952 120.300 -0.102 0.000 2.316 42 Y HA 0.298 4.848 4.550 -0.001 0.000 0.331 42 Y C 1.380 177.166 175.900 -0.190 0.000 1.083 42 Y CA -0.005 58.005 58.100 -0.150 0.000 1.206 42 Y CB 1.366 39.763 38.460 -0.105 0.000 1.195 42 Y HN 0.365 nan 8.280 nan 0.000 0.497 43 V N 3.065 122.861 119.914 -0.198 0.000 2.374 43 V HA -0.028 4.091 4.120 -0.001 0.000 0.241 43 V C -0.298 175.742 176.094 -0.089 0.000 1.034 43 V CA 0.933 63.062 62.300 -0.285 0.000 1.037 43 V CB -0.368 31.163 31.823 -0.487 0.000 0.682 43 V HN 0.660 nan 8.190 nan 0.000 0.463 44 F N -1.626 118.233 119.950 -0.152 0.000 2.635 44 F HA 0.733 5.259 4.527 -0.001 0.000 0.314 44 F C -0.701 174.968 175.800 -0.217 0.000 1.119 44 F CA -1.613 56.262 58.000 -0.209 0.000 1.000 44 F CB 0.898 39.597 39.000 -0.502 0.000 1.278 44 F HN -0.260 nan 8.300 nan 0.000 0.446 45 R N 1.386 121.909 120.500 0.038 0.000 2.573 45 R HA 0.382 4.721 4.340 -0.001 0.000 0.272 45 R C -0.697 175.668 176.300 0.109 0.000 1.009 45 R CA -1.104 54.992 56.100 -0.007 0.000 1.059 45 R CB 1.429 31.698 30.300 -0.051 0.000 1.112 45 R HN 0.839 nan 8.270 nan 0.000 0.517 46 Q N 0.432 120.275 119.800 0.071 0.000 2.296 46 Q HA 0.229 4.568 4.340 -0.001 0.000 0.262 46 Q C 0.353 176.433 176.000 0.133 0.000 0.981 46 Q CA 0.929 56.815 55.803 0.137 0.000 0.905 46 Q CB 0.750 29.538 28.738 0.083 0.000 1.186 46 Q HN 0.879 nan 8.270 nan 0.000 0.399 47 G N 3.348 112.250 108.800 0.171 0.000 2.238 47 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 47 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 47 G C -0.235 174.750 174.900 0.141 0.000 0.996 47 G CA -0.058 45.117 45.100 0.124 0.000 0.632 47 G HN 0.613 nan 8.290 nan 0.000 0.503 48 E N 2.216 122.546 120.200 0.216 0.000 2.319 48 E HA 0.442 4.791 4.350 -0.001 0.000 0.268 48 E C -2.308 174.453 176.600 0.268 0.000 1.050 48 E CA -1.830 54.709 56.400 0.233 0.000 0.878 48 E CB 1.493 31.349 29.700 0.259 0.000 1.066 48 E HN 0.187 nan 8.360 nan 0.000 0.406 49 P HA -0.020 nan 4.420 nan 0.000 0.271 49 P C -0.439 176.925 177.300 0.107 0.000 1.216 49 P CA 0.159 63.347 63.100 0.146 0.000 0.776 49 P CB 1.210 33.071 31.700 0.269 0.000 0.881 50 A N 3.517 126.151 122.820 -0.312 0.000 2.010 50 A HA -0.116 4.204 4.320 -0.001 0.000 0.204 50 A C 0.864 178.475 177.584 0.045 0.000 1.364 50 A CA 2.081 53.752 52.037 -0.609 0.000 0.622 50 A CB -1.815 16.724 19.000 -0.769 0.000 0.983 50 A HN 0.712 nan 8.150 nan 0.000 0.491 51 H N -3.130 115.857 119.070 -0.139 0.000 4.291 51 H HA -0.092 4.463 4.556 -0.001 0.000 0.127 51 H C 0.044 175.359 175.328 -0.023 0.000 0.703 51 H CA 1.272 57.293 56.048 -0.046 0.000 1.250 51 H CB -1.572 28.184 29.762 -0.010 0.000 0.705 51 H HN 1.392 nan 8.280 nan 0.000 0.553 52 A N -0.026 122.835 122.820 0.069 0.000 2.555 52 A HA 0.546 4.865 4.320 -0.001 0.000 0.297 52 A C -0.851 176.672 177.584 -0.101 0.000 1.060 52 A CA -0.389 51.618 52.037 -0.050 0.000 0.710 52 A CB 0.857 19.751 19.000 -0.177 0.000 1.282 52 A HN 0.437 nan 8.150 nan 0.000 0.399 53 F N 0.324 120.117 119.950 -0.262 0.000 2.541 53 F HA 0.950 5.476 4.527 -0.002 0.000 0.331 53 F C -1.127 174.451 175.800 -0.371 0.000 1.057 53 F CA -1.398 56.449 58.000 -0.256 0.000 0.975 53 F CB 0.751 39.637 39.000 -0.190 0.000 1.246 53 F HN 0.478 nan 8.300 nan 0.000 0.484 54 Y N 0.604 120.769 120.300 -0.225 0.000 2.509 54 Y HA 0.486 5.036 4.550 -0.001 0.000 0.341 54 Y C -1.291 174.551 175.900 -0.096 0.000 1.038 54 Y CA -1.205 56.733 58.100 -0.270 0.000 1.089 54 Y CB 1.775 40.057 38.460 -0.297 0.000 1.241 54 Y HN 0.719 nan 8.280 nan 0.000 0.468 55 Y N 3.151 123.562 120.300 0.185 0.000 2.338 55 Y HA 0.584 5.134 4.550 -0.001 0.000 0.333 55 Y C -1.750 174.346 175.900 0.326 0.000 0.968 55 Y CA -1.285 56.974 58.100 0.265 0.000 1.123 55 Y CB 1.018 39.683 38.460 0.342 0.000 1.165 55 Y HN 0.635 nan 8.280 nan 0.000 0.452 56 L N 7.118 128.185 121.223 -0.260 0.000 2.305 56 L HA 0.347 4.687 4.340 -0.001 0.000 0.281 56 L C -0.384 176.196 176.870 -0.483 0.000 1.085 56 L CA 0.177 54.906 54.840 -0.186 0.000 0.813 56 L CB 0.903 42.990 42.059 0.048 0.000 1.157 56 L HN 0.842 nan 8.230 nan 0.000 0.436 57 I N 2.189 122.639 120.570 -0.200 0.000 2.556 57 I HA 0.208 4.377 4.170 -0.001 0.000 0.251 57 I C 0.638 176.731 176.117 -0.040 0.000 1.105 57 I CA 0.662 61.915 61.300 -0.078 0.000 1.436 57 I CB -0.335 37.701 38.000 0.059 0.000 1.139 57 I HN 0.636 nan 8.210 nan 0.000 0.438 58 S N -0.525 115.152 115.700 -0.038 0.000 2.592 58 S HA 0.692 5.162 4.470 -0.001 0.000 0.275 58 S C -0.508 174.072 174.600 -0.033 0.000 1.169 58 S CA 0.092 58.278 58.200 -0.024 0.000 0.958 58 S CB 0.657 63.849 63.200 -0.013 0.000 1.095 58 S HN 0.734 nan 8.310 nan 0.000 0.471 59 G N 1.472 110.253 108.800 -0.032 0.000 2.340 59 G HA2 0.320 4.279 3.960 -0.001 0.000 0.282 59 G HA3 0.320 4.279 3.960 -0.001 0.000 0.282 59 G C -1.305 173.564 174.900 -0.052 0.000 1.312 59 G CA 0.059 45.132 45.100 -0.045 0.000 0.942 59 G HN 1.589 nan 8.290 nan 0.000 0.495 60 C N 0.327 119.582 119.300 -0.076 0.000 2.505 60 C HA 0.740 5.199 4.460 -0.001 0.000 0.342 60 C C -0.650 174.251 174.990 -0.149 0.000 1.121 60 C CA -0.304 58.657 59.018 -0.095 0.000 1.306 60 C CB 0.203 27.897 27.740 -0.076 0.000 1.897 60 C HN 1.015 nan 8.230 nan 0.000 0.446 61 V N 7.451 127.234 119.914 -0.217 0.000 2.407 61 V HA 0.466 4.585 4.120 -0.001 0.000 0.291 61 V C -0.156 175.732 176.094 -0.342 0.000 1.018 61 V CA -0.461 61.640 62.300 -0.332 0.000 0.842 61 V CB 1.685 33.190 31.823 -0.530 0.000 0.996 61 V HN 0.874 nan 8.190 nan 0.000 0.426 62 K N 5.528 125.777 120.400 -0.252 0.000 2.130 62 K HA 0.802 5.121 4.320 -0.001 0.000 0.268 62 K C -1.101 175.389 176.600 -0.182 0.000 0.983 62 K CA -0.587 55.597 56.287 -0.172 0.000 0.893 62 K CB 2.000 34.450 32.500 -0.084 0.000 1.066 62 K HN 0.530 nan 8.250 nan 0.000 0.450 63 I N 3.891 124.375 120.570 -0.143 0.000 2.382 63 I HA 0.263 4.432 4.170 -0.001 0.000 0.286 63 I C -0.876 175.213 176.117 -0.047 0.000 1.002 63 I CA -1.281 59.912 61.300 -0.179 0.000 1.135 63 I CB 0.819 38.735 38.000 -0.141 0.000 1.288 63 I HN 0.673 nan 8.210 nan 0.000 0.448 64 Y N 4.432 124.695 120.300 -0.061 0.000 2.419 64 Y HA 0.591 5.140 4.550 -0.001 0.000 0.328 64 Y C 0.881 176.790 175.900 0.016 0.000 1.162 64 Y CA -1.203 56.884 58.100 -0.021 0.000 1.174 64 Y CB 0.830 39.274 38.460 -0.027 0.000 1.228 64 Y HN 0.439 nan 8.280 nan 0.000 0.473 65 R N 1.937 122.535 120.500 0.163 0.000 2.282 65 R HA 0.289 4.628 4.340 -0.001 0.000 0.195 65 R C -0.707 175.678 176.300 0.142 0.000 0.909 65 R CA 0.027 56.189 56.100 0.104 0.000 1.039 65 R CB -0.251 30.101 30.300 0.087 0.000 1.015 65 R HN 1.060 nan 8.270 nan 0.000 0.513 66 L N 2.228 123.584 121.223 0.221 0.000 2.785 66 L HA -0.175 4.164 4.340 -0.001 0.000 0.590 66 L C -0.659 176.272 176.870 0.102 0.000 1.000 66 L CA 0.330 55.278 54.840 0.181 0.000 1.306 66 L CB -0.887 41.286 42.059 0.190 0.000 1.738 66 L HN 0.143 nan 8.230 nan 0.000 0.846 67 T N 3.522 118.120 114.554 0.073 0.000 2.918 67 T HA 0.485 4.835 4.350 -0.001 0.000 0.283 67 T C -2.146 172.578 174.700 0.040 0.000 1.001 67 T CA -1.285 60.845 62.100 0.050 0.000 1.041 67 T CB 1.182 70.072 68.868 0.036 0.000 1.028 67 T HN 0.304 nan 8.240 nan 0.000 0.511 68 P HA 0.012 nan 4.420 nan 0.000 0.264 68 P C 0.624 177.937 177.300 0.021 0.000 1.173 68 P CA 0.682 63.798 63.100 0.027 0.000 0.761 68 P CB 0.226 31.939 31.700 0.021 0.000 0.794 69 E N -0.322 119.889 120.200 0.020 0.000 2.952 69 E HA -0.245 4.104 4.350 -0.001 0.000 0.355 69 E C 0.984 177.593 176.600 0.015 0.000 1.430 69 E CA 1.325 57.734 56.400 0.014 0.000 1.310 69 E CB -1.780 27.926 29.700 0.009 0.000 1.735 69 E HN 0.611 nan 8.360 nan 0.000 0.535 70 G N -0.273 108.531 108.800 0.008 0.000 3.365 70 G HA2 0.429 4.388 3.960 -0.001 0.000 0.185 70 G HA3 0.429 4.388 3.960 -0.001 0.000 0.185 70 G C -0.785 174.115 174.900 -0.001 0.000 1.565 70 G CA 0.475 45.576 45.100 0.001 0.000 0.984 70 G HN 0.410 nan 8.290 nan 0.000 0.604 71 Q N -0.941 118.846 119.800 -0.021 0.000 3.245 71 Q HA -0.141 4.198 4.340 -0.001 0.000 0.024 71 Q C -1.144 174.833 176.000 -0.040 0.000 1.716 71 Q CA 1.006 56.791 55.803 -0.029 0.000 0.236 71 Q CB -0.595 28.138 28.738 -0.008 0.000 0.624 71 Q HN 0.764 nan 8.270 nan 0.000 0.322 72 E N 1.078 121.235 120.200 -0.071 0.000 2.675 72 E HA 0.226 4.575 4.350 -0.001 0.000 0.236 72 E C -0.575 176.026 176.600 0.002 0.000 1.059 72 E CA -0.412 55.929 56.400 -0.099 0.000 0.775 72 E CB 1.280 30.743 29.700 -0.396 0.000 1.356 72 E HN 0.223 nan 8.360 nan 0.000 0.403 73 K N 4.427 124.873 120.400 0.077 0.000 2.315 73 K HA 0.119 4.438 4.320 -0.001 0.000 0.291 73 K C -0.041 176.626 176.600 0.111 0.000 1.074 73 K CA -0.439 55.892 56.287 0.073 0.000 0.936 73 K CB 0.317 32.856 32.500 0.066 0.000 1.049 73 K HN 0.367 nan 8.250 nan 0.000 0.471 74 I N 6.790 127.407 120.570 0.079 0.000 2.533 74 I HA -0.059 4.110 4.170 -0.001 0.000 0.284 74 I C 1.269 177.420 176.117 0.056 0.000 1.109 74 I CA 0.233 61.581 61.300 0.079 0.000 1.412 74 I CB 0.381 38.405 38.000 0.041 0.000 1.396 74 I HN 0.760 nan 8.210 nan 0.000 0.543 75 L N 5.098 126.355 121.223 0.056 0.000 2.208 75 L HA 0.103 4.443 4.340 -0.001 0.000 0.196 75 L C 0.809 177.705 176.870 0.043 0.000 1.130 75 L CA 0.534 55.405 54.840 0.051 0.000 0.791 75 L CB -0.082 42.013 42.059 0.061 0.000 0.969 75 L HN 0.658 nan 8.230 nan 0.000 0.468 76 E N -0.202 120.023 120.200 0.041 0.000 2.256 76 E HA 0.487 4.836 4.350 -0.001 0.000 0.267 76 E C -1.270 175.336 176.600 0.011 0.000 0.892 76 E CA -0.768 55.657 56.400 0.041 0.000 0.775 76 E CB 2.437 32.181 29.700 0.073 0.000 1.207 76 E HN -0.173 nan 8.360 nan 0.000 0.420 77 V N 2.659 122.579 119.914 0.011 0.000 2.333 77 V HA 0.244 4.364 4.120 -0.001 0.000 0.274 77 V C -0.312 175.780 176.094 -0.002 0.000 1.028 77 V CA -0.477 61.814 62.300 -0.015 0.000 0.851 77 V CB 1.182 32.999 31.823 -0.010 0.000 1.000 77 V HN 0.769 nan 8.190 nan 0.000 0.456 78 T N 5.518 120.046 114.554 -0.044 0.000 2.767 78 T HA 0.431 4.780 4.350 -0.001 0.000 0.284 78 T C 0.048 174.741 174.700 -0.011 0.000 0.973 78 T CA -0.457 61.643 62.100 0.000 0.000 0.996 78 T CB 0.795 69.644 68.868 -0.031 0.000 0.927 78 T HN 0.607 nan 8.240 nan 0.000 0.456 79 N N 1.582 120.305 118.700 0.039 0.000 2.776 79 N HA 0.296 5.035 4.740 -0.001 0.000 0.319 79 N C 0.067 175.601 175.510 0.040 0.000 1.316 79 N CA -0.931 52.135 53.050 0.025 0.000 0.890 79 N CB 0.542 39.048 38.487 0.031 0.000 1.165 79 N HN 0.725 nan 8.380 nan 0.000 0.596 80 E N 0.081 120.296 120.200 0.026 0.000 2.404 80 E HA 0.146 4.496 4.350 -0.001 0.000 0.261 80 E C -0.686 175.943 176.600 0.049 0.000 1.074 80 E CA -0.260 56.149 56.400 0.015 0.000 0.917 80 E CB 0.616 30.326 29.700 0.016 0.000 0.965 80 E HN 0.343 nan 8.360 nan 0.000 0.433 81 R N 1.047 121.554 120.500 0.012 0.000 3.422 81 R HA -0.144 4.196 4.340 -0.001 0.000 0.267 81 R C -1.026 175.426 176.300 0.253 0.000 1.074 81 R CA 0.529 56.710 56.100 0.136 0.000 0.718 81 R CB -1.703 28.716 30.300 0.198 0.000 1.157 81 R HN 0.622 nan 8.270 nan 0.000 0.440 82 N N -0.552 118.244 118.700 0.160 0.000 2.308 82 N HA 0.211 4.950 4.740 -0.001 0.000 0.283 82 N C -0.608 175.088 175.510 0.310 0.000 1.105 82 N CA -0.503 52.740 53.050 0.322 0.000 0.840 82 N CB 1.896 40.544 38.487 0.268 0.000 1.633 82 N HN 0.177 nan 8.380 nan 0.000 0.476 83 T N -1.251 113.553 114.554 0.416 0.000 2.867 83 T HA 0.789 5.138 4.350 -0.001 0.000 0.282 83 T C -0.296 174.638 174.700 0.390 0.000 1.000 83 T CA -0.652 61.658 62.100 0.350 0.000 1.042 83 T CB 0.150 69.180 68.868 0.271 0.000 0.973 83 T HN 0.345 nan 8.240 nan 0.000 0.465 84 F N 0.229 120.367 119.950 0.312 0.000 2.540 84 F HA 0.757 5.284 4.527 -0.000 0.000 0.317 84 F C 0.403 176.391 175.800 0.314 0.000 1.104 84 F CA -0.948 57.215 58.000 0.272 0.000 0.913 84 F CB 1.068 40.208 39.000 0.233 0.000 1.170 84 F HN 1.070 nan 8.300 nan 0.000 0.450 85 A N 1.955 124.979 122.820 0.340 0.000 2.930 85 A HA -0.202 4.117 4.320 -0.001 0.000 0.273 85 A C 1.173 178.772 177.584 0.026 0.000 1.435 85 A CA 1.052 53.222 52.037 0.222 0.000 0.780 85 A CB -2.232 16.974 19.000 0.344 0.000 1.034 85 A HN 0.998 nan 8.150 nan 0.000 0.562 86 E N -0.871 119.281 120.200 -0.080 0.000 2.479 86 E HA 0.365 4.715 4.350 -0.001 0.000 0.193 86 E C 1.242 177.487 176.600 -0.592 0.000 1.049 86 E CA 0.785 56.922 56.400 -0.439 0.000 0.870 86 E CB -0.484 28.924 29.700 -0.486 0.000 0.944 86 E HN 1.319 nan 8.360 nan 0.000 0.492 87 A N 0.948 123.565 122.820 -0.338 0.000 2.218 87 A HA 0.140 4.459 4.320 -0.001 0.000 0.209 87 A C 1.966 179.267 177.584 -0.471 0.000 1.168 87 A CA 0.099 51.902 52.037 -0.391 0.000 0.804 87 A CB -0.276 18.703 19.000 -0.035 0.000 0.834 87 A HN 0.066 nan 8.150 nan 0.000 0.482 88 M N -0.714 118.653 119.600 -0.389 0.000 2.374 88 M HA -0.026 4.453 4.480 -0.001 0.000 0.264 88 M C 1.873 177.933 176.300 -0.399 0.000 1.067 88 M CA 1.169 56.275 55.300 -0.322 0.000 1.103 88 M CB -1.135 31.300 32.600 -0.275 0.000 1.402 88 M HN 0.506 nan 8.290 nan 0.000 0.444 89 M N -0.208 119.022 119.600 -0.616 0.000 2.073 89 M HA -0.108 4.371 4.480 -0.001 0.000 0.259 89 M C 0.920 177.000 176.300 -0.367 0.000 1.079 89 M CA 1.495 56.490 55.300 -0.508 0.000 1.131 89 M CB -0.598 31.651 32.600 -0.585 0.000 1.316 89 M HN 0.177 nan 8.290 nan 0.000 0.415 90 F N -1.058 118.846 119.950 -0.077 0.000 2.913 90 F HA 0.377 4.903 4.527 -0.001 0.000 0.293 90 F C 0.444 176.213 175.800 -0.052 0.000 1.223 90 F CA -0.176 57.792 58.000 -0.054 0.000 1.393 90 F CB -0.550 38.424 39.000 -0.044 0.000 1.102 90 F HN 0.096 nan 8.300 nan 0.000 0.524 91 M N 0.648 120.233 119.600 -0.025 0.000 3.340 91 M HA 0.120 4.599 4.480 -0.001 0.000 0.471 91 M C 0.003 176.274 176.300 -0.049 0.000 1.550 91 M CA 0.025 55.318 55.300 -0.010 0.000 0.754 91 M CB -0.227 32.357 32.600 -0.028 0.000 1.485 91 M HN 0.212 nan 8.290 nan 0.000 0.530 92 D N 0.700 121.066 120.400 -0.057 0.000 4.570 92 D HA -0.212 4.427 4.640 -0.001 0.000 0.219 92 D C 0.325 176.556 176.300 -0.115 0.000 0.595 92 D CA 3.361 57.318 54.000 -0.072 0.000 1.484 92 D CB -1.317 39.457 40.800 -0.044 0.000 0.932 92 D HN 0.627 nan 8.370 nan 0.000 0.407 93 T N -2.520 111.975 114.554 -0.098 0.000 1.910 93 T HA -0.135 4.214 4.350 -0.001 0.000 0.585 93 T C -1.439 173.160 174.700 -0.169 0.000 0.906 93 T CA 0.752 62.778 62.100 -0.123 0.000 3.110 93 T CB -0.508 68.271 68.868 -0.148 0.000 1.812 93 T HN 0.348 nan 8.240 nan 0.000 0.387 94 P HA 0.037 nan 4.420 nan 0.000 0.220 94 P C 0.270 177.487 177.300 -0.138 0.000 1.152 94 P CA 0.848 63.872 63.100 -0.127 0.000 0.812 94 P CB 0.199 31.861 31.700 -0.063 0.000 0.792 95 N N -1.843 116.785 118.700 -0.121 0.000 2.405 95 N HA 0.302 5.041 4.740 -0.001 0.000 0.285 95 N C -0.661 174.774 175.510 -0.124 0.000 1.262 95 N CA -0.791 52.199 53.050 -0.101 0.000 0.773 95 N CB 0.442 38.940 38.487 0.018 0.000 1.490 95 N HN -0.164 nan 8.380 nan 0.000 0.486 96 Y N -0.424 119.900 120.300 0.039 0.000 2.330 96 Y HA 0.112 4.662 4.550 -0.001 0.000 0.341 96 Y C 1.744 177.686 175.900 0.070 0.000 1.278 96 Y CA -0.106 58.027 58.100 0.054 0.000 1.453 96 Y CB 0.583 39.125 38.460 0.138 0.000 1.342 96 Y HN 0.322 nan 8.280 nan 0.000 0.590 97 V N -2.448 117.632 119.914 0.277 0.000 3.502 97 V HA 0.709 4.828 4.120 -0.001 0.000 0.288 97 V C 0.188 176.376 176.094 0.155 0.000 1.461 97 V CA 0.307 62.708 62.300 0.169 0.000 1.029 97 V CB -0.236 31.657 31.823 0.117 0.000 0.843 97 V HN 0.680 nan 8.190 nan 0.000 0.438 98 A N -0.169 122.774 122.820 0.205 0.000 2.539 98 A HA 0.797 5.116 4.320 -0.001 0.000 0.296 98 A C -0.349 177.219 177.584 -0.026 0.000 1.073 98 A CA -0.348 51.732 52.037 0.072 0.000 0.700 98 A CB 1.620 20.669 19.000 0.081 0.000 1.296 98 A HN 0.174 nan 8.150 nan 0.000 0.405 99 T N 1.707 116.011 114.554 -0.416 0.000 2.767 99 T HA 0.624 4.974 4.350 -0.001 0.000 0.284 99 T C 0.148 174.286 174.700 -0.936 0.000 0.973 99 T CA 0.240 61.936 62.100 -0.673 0.000 0.996 99 T CB 1.253 69.684 68.868 -0.728 0.000 0.927 99 T HN 1.199 nan 8.240 nan 0.000 0.456 100 A N 3.467 125.674 122.820 -1.023 0.000 2.305 100 A HA 0.744 5.063 4.320 -0.001 0.000 0.322 100 A C -0.263 176.981 177.584 -0.567 0.000 1.187 100 A CA -0.659 50.840 52.037 -0.897 0.000 0.825 100 A CB 1.018 19.226 19.000 -1.320 0.000 1.164 100 A HN 0.762 nan 8.150 nan 0.000 0.498 101 Q N 1.253 120.814 119.800 -0.398 0.000 2.284 101 Q HA 0.588 4.927 4.340 -0.001 0.000 0.269 101 Q C -1.146 174.666 176.000 -0.313 0.000 1.026 101 Q CA -0.663 54.924 55.803 -0.360 0.000 0.831 101 Q CB 1.998 30.529 28.738 -0.346 0.000 1.322 101 Q HN 1.095 nan 8.270 nan 0.000 0.419 102 A N 2.721 125.361 122.820 -0.300 0.000 2.328 102 A HA 0.450 4.769 4.320 -0.001 0.000 0.284 102 A C 0.806 178.271 177.584 -0.199 0.000 1.160 102 A CA -0.165 51.732 52.037 -0.234 0.000 0.818 102 A CB 0.578 19.461 19.000 -0.196 0.000 1.087 102 A HN 0.829 nan 8.150 nan 0.000 0.504 103 V N 1.662 121.478 119.914 -0.163 0.000 2.878 103 V HA 0.201 4.320 4.120 -0.001 0.000 0.250 103 V C 0.700 176.729 176.094 -0.109 0.000 1.075 103 V CA 1.122 63.342 62.300 -0.134 0.000 1.096 103 V CB -1.375 30.380 31.823 -0.113 0.000 0.724 103 V HN 1.070 nan 8.190 nan 0.000 0.467 104 V N -4.412 115.440 119.914 -0.103 0.000 2.823 104 V HA 0.709 4.828 4.120 -0.001 0.000 0.312 104 V C -3.071 172.974 176.094 -0.081 0.000 1.072 104 V CA -3.012 59.239 62.300 -0.082 0.000 0.937 104 V CB 1.226 33.009 31.823 -0.067 0.000 1.013 104 V HN 0.073 nan 8.190 nan 0.000 0.430 105 P HA 0.200 nan 4.420 nan 0.000 0.255 105 P C -0.388 176.875 177.300 -0.062 0.000 1.173 105 P CA 0.950 64.012 63.100 -0.064 0.000 0.780 105 P CB 0.184 31.853 31.700 -0.051 0.000 0.758 106 S N 2.333 117.993 115.700 -0.068 0.000 2.570 106 S HA 0.419 4.888 4.470 -0.001 0.000 0.286 106 S C -0.821 173.740 174.600 -0.065 0.000 1.099 106 S CA -0.761 57.402 58.200 -0.063 0.000 0.913 106 S CB 1.881 65.042 63.200 -0.066 0.000 1.085 106 S HN 0.394 nan 8.310 nan 0.000 0.480 107 Q N 1.875 121.634 119.800 -0.068 0.000 2.307 107 Q HA 0.664 5.003 4.340 -0.001 0.000 0.262 107 Q C -1.803 174.131 176.000 -0.109 0.000 0.961 107 Q CA -0.592 55.150 55.803 -0.101 0.000 0.882 107 Q CB 0.522 29.193 28.738 -0.111 0.000 1.264 107 Q HN 0.489 nan 8.270 nan 0.000 0.446 108 L N 2.771 123.915 121.223 -0.132 0.000 2.341 108 L HA 0.607 4.946 4.340 -0.001 0.000 0.254 108 L C -1.026 175.719 176.870 -0.208 0.000 1.040 108 L CA -0.421 54.389 54.840 -0.050 0.000 0.837 108 L CB 1.340 43.477 42.059 0.131 0.000 1.425 108 L HN 0.596 nan 8.230 nan 0.000 0.414 109 F N -0.183 119.805 119.950 0.064 0.000 2.470 109 F HA 0.632 5.158 4.527 -0.001 0.000 0.329 109 F C 0.420 176.021 175.800 -0.331 0.000 1.072 109 F CA -0.512 57.364 58.000 -0.208 0.000 0.989 109 F CB 1.683 40.466 39.000 -0.362 0.000 1.193 109 F HN 0.251 nan 8.300 nan 0.000 0.481 110 R N 3.077 123.351 120.500 -0.376 0.000 2.477 110 R HA 0.362 4.702 4.340 -0.001 0.000 0.285 110 R C -1.666 174.256 176.300 -0.629 0.000 1.415 110 R CA -0.408 55.369 56.100 -0.540 0.000 1.446 110 R CB 0.079 30.201 30.300 -0.296 0.000 1.110 110 R HN 0.487 nan 8.270 nan 0.000 0.590 111 F N 0.666 120.264 119.950 -0.586 0.000 2.412 111 F HA 0.174 4.700 4.527 -0.002 0.000 0.348 111 F C 1.266 176.829 175.800 -0.395 0.000 1.102 111 F CA -0.023 57.669 58.000 -0.513 0.000 1.196 111 F CB 1.523 40.082 39.000 -0.735 0.000 1.144 111 F HN 0.211 nan 8.300 nan 0.000 0.541 112 S N 2.260 117.998 115.700 0.064 0.000 2.548 112 S HA 0.102 4.571 4.470 -0.001 0.000 0.277 112 S C 1.122 175.854 174.600 0.220 0.000 1.315 112 S CA -0.774 57.484 58.200 0.097 0.000 1.050 112 S CB 0.353 63.614 63.200 0.103 0.000 0.918 112 S HN 0.613 nan 8.310 nan 0.000 0.497 113 N N 4.268 123.071 118.700 0.171 0.000 2.142 113 N HA -0.022 4.718 4.740 -0.001 0.000 0.186 113 N C 1.398 176.979 175.510 0.118 0.000 1.023 113 N CA 1.271 54.414 53.050 0.154 0.000 0.852 113 N CB -0.161 38.326 38.487 -0.000 0.000 0.998 113 N HN 0.637 nan 8.380 nan 0.000 0.424 114 K N 0.583 121.026 120.400 0.073 0.000 2.148 114 K HA 0.090 4.409 4.320 -0.001 0.000 0.204 114 K C 1.929 178.587 176.600 0.098 0.000 1.050 114 K CA 0.974 57.295 56.287 0.057 0.000 0.942 114 K CB -0.020 32.502 32.500 0.038 0.000 0.724 114 K HN 0.122 nan 8.250 nan 0.000 0.446 115 A N 0.462 123.367 122.820 0.141 0.000 1.929 115 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 115 A C 1.979 179.667 177.584 0.174 0.000 1.176 115 A CA 0.997 53.122 52.037 0.147 0.000 0.628 115 A CB -0.561 18.539 19.000 0.166 0.000 0.816 115 A HN 0.357 nan 8.150 nan 0.000 0.444 116 Y N 0.089 120.465 120.300 0.126 0.000 2.314 116 Y HA 0.003 4.553 4.550 -0.001 0.000 0.293 116 Y C 1.921 177.863 175.900 0.069 0.000 1.129 116 Y CA 1.351 59.522 58.100 0.118 0.000 1.201 116 Y CB -0.090 38.476 38.460 0.176 0.000 0.999 116 Y HN 0.208 nan 8.280 nan 0.000 0.541 117 L N -0.483 120.852 121.223 0.186 0.000 2.093 117 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 117 L C 2.311 179.193 176.870 0.020 0.000 1.085 117 L CA 1.294 56.196 54.840 0.102 0.000 0.755 117 L CB -0.314 41.797 42.059 0.085 0.000 0.904 117 L HN 0.078 nan 8.230 nan 0.000 0.435 118 R N -0.917 119.594 120.500 0.018 0.000 2.236 118 R HA -0.125 4.214 4.340 -0.001 0.000 0.208 118 R C 2.128 178.404 176.300 -0.041 0.000 1.036 118 R CA 0.465 56.563 56.100 -0.003 0.000 1.001 118 R CB -0.000 30.309 30.300 0.016 0.000 0.896 118 R HN 0.230 nan 8.270 nan 0.000 0.464 119 Q N 0.315 120.061 119.800 -0.090 0.000 2.187 119 Q HA 0.019 4.358 4.340 -0.001 0.000 0.199 119 Q C 1.457 177.343 176.000 -0.190 0.000 0.957 119 Q CA 1.123 56.832 55.803 -0.157 0.000 0.857 119 Q CB 0.308 28.889 28.738 -0.263 0.000 0.929 119 Q HN 0.271 nan 8.270 nan 0.000 0.453 120 L N -1.465 119.636 121.223 -0.203 0.000 2.255 120 L HA 0.041 4.381 4.340 -0.001 0.000 0.196 120 L C 1.773 178.593 176.870 -0.084 0.000 1.202 120 L CA 0.873 55.619 54.840 -0.157 0.000 0.819 120 L CB -0.483 41.488 42.059 -0.148 0.000 1.006 120 L HN 0.309 nan 8.230 nan 0.000 0.480 121 Q N -0.421 119.347 119.800 -0.052 0.000 2.026 121 Q HA -0.295 4.044 4.340 -0.001 0.000 0.307 121 Q C -0.344 175.635 176.000 -0.035 0.000 2.333 121 Q CA 2.170 57.954 55.803 -0.032 0.000 0.744 121 Q CB -1.091 27.630 28.738 -0.029 0.000 1.401 121 Q HN 0.452 nan 8.270 nan 0.000 0.684 122 D N 0.317 120.694 120.400 -0.039 0.000 2.377 122 D HA 0.197 4.836 4.640 -0.001 0.000 0.245 122 D C 0.532 176.805 176.300 -0.046 0.000 1.196 122 D CA 0.115 54.093 54.000 -0.037 0.000 0.962 122 D CB 0.212 40.993 40.800 -0.032 0.000 1.127 122 D HN 0.361 nan 8.370 nan 0.000 0.471 123 N N -0.324 118.351 118.700 -0.041 0.000 2.185 123 N HA 0.046 4.785 4.740 -0.001 0.000 0.243 123 N C 0.027 175.511 175.510 -0.044 0.000 1.276 123 N CA 0.834 53.857 53.050 -0.046 0.000 0.941 123 N CB -0.127 38.336 38.487 -0.040 0.000 1.129 123 N HN 0.688 nan 8.380 nan 0.000 0.417 124 T N -2.125 112.407 114.554 -0.037 0.000 0.541 124 T HA -0.102 4.247 4.350 -0.001 0.000 0.774 124 T C -2.521 172.157 174.700 -0.036 0.000 0.992 124 T CA -0.425 61.655 62.100 -0.033 0.000 4.077 124 T CB -1.783 67.067 68.868 -0.032 0.000 2.303 124 T HN 0.217 nan 8.240 nan 0.000 0.398 125 P HA 0.022 nan 4.420 nan 0.000 0.231 125 P C 1.521 178.801 177.300 -0.033 0.000 1.154 125 P CA 0.652 63.735 63.100 -0.028 0.000 0.762 125 P CB -0.113 31.574 31.700 -0.021 0.000 0.790 126 L N -1.809 119.388 121.223 -0.042 0.000 2.341 126 L HA 0.184 4.523 4.340 -0.001 0.000 0.214 126 L C 1.814 178.642 176.870 -0.071 0.000 1.115 126 L CA 1.485 56.292 54.840 -0.055 0.000 0.820 126 L CB -0.678 41.344 42.059 -0.061 0.000 0.944 126 L HN -0.083 nan 8.230 nan 0.000 0.452 127 A N -2.086 120.694 122.820 -0.066 0.000 2.048 127 A HA 0.258 4.577 4.320 -0.001 0.000 0.197 127 A C 1.867 179.409 177.584 -0.070 0.000 1.486 127 A CA 0.055 52.045 52.037 -0.078 0.000 1.029 127 A CB -0.254 18.696 19.000 -0.083 0.000 1.101 127 A HN 0.259 nan 8.150 nan 0.000 0.470 128 L N -0.027 121.162 121.223 -0.056 0.000 2.093 128 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 128 L C 2.976 179.821 176.870 -0.042 0.000 1.085 128 L CA 1.197 56.008 54.840 -0.049 0.000 0.755 128 L CB -0.375 41.661 42.059 -0.039 0.000 0.904 128 L HN 0.426 nan 8.230 nan 0.000 0.435 129 A N 0.112 122.911 122.820 -0.036 0.000 1.902 129 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 129 A C 2.236 179.804 177.584 -0.026 0.000 1.181 129 A CA 1.294 53.316 52.037 -0.025 0.000 0.623 129 A CB -0.685 18.305 19.000 -0.018 0.000 0.818 129 A HN 0.356 nan 8.150 nan 0.000 0.443 130 L N -0.700 120.502 121.223 -0.036 0.000 2.127 130 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 130 L C 2.387 179.224 176.870 -0.056 0.000 1.089 130 L CA 0.885 55.704 54.840 -0.036 0.000 0.757 130 L CB -0.457 41.575 42.059 -0.045 0.000 0.899 130 L HN 0.383 nan 8.230 nan 0.000 0.434 131 L N -0.944 120.238 121.223 -0.068 0.000 2.217 131 L HA -0.103 4.236 4.340 -0.001 0.000 0.211 131 L C 2.698 179.538 176.870 -0.051 0.000 1.107 131 L CA 0.852 55.647 54.840 -0.076 0.000 0.783 131 L CB -0.510 41.503 42.059 -0.076 0.000 0.919 131 L HN 0.212 nan 8.230 nan 0.000 0.442 132 A N -0.606 122.193 122.820 -0.034 0.000 1.887 132 A HA -0.065 4.254 4.320 -0.001 0.000 0.212 132 A C 2.268 179.846 177.584 -0.011 0.000 1.198 132 A CA 0.690 52.717 52.037 -0.016 0.000 0.628 132 A CB -0.130 18.862 19.000 -0.013 0.000 0.847 132 A HN 0.066 nan 8.150 nan 0.000 0.449 133 K N -0.442 119.951 120.400 -0.012 0.000 2.097 133 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 133 K C 1.775 178.359 176.600 -0.027 0.000 1.049 133 K CA 1.055 57.341 56.287 -0.001 0.000 0.933 133 K CB -0.513 31.998 32.500 0.018 0.000 0.717 133 K HN 0.416 nan 8.250 nan 0.000 0.442 134 L N 0.775 121.957 121.223 -0.068 0.000 2.179 134 L HA 0.002 4.341 4.340 -0.001 0.000 0.208 134 L C 2.324 179.110 176.870 -0.139 0.000 1.096 134 L CA 1.441 56.176 54.840 -0.174 0.000 0.779 134 L CB -0.661 41.274 42.059 -0.206 0.000 0.922 134 L HN 0.012 nan 8.230 nan 0.000 0.443 135 S N -1.388 114.274 115.700 -0.064 0.000 2.383 135 S HA -0.171 4.298 4.470 -0.001 0.000 0.227 135 S C 2.056 176.725 174.600 0.115 0.000 1.026 135 S CA 1.693 59.887 58.200 -0.010 0.000 0.981 135 S CB -0.444 62.788 63.200 0.054 0.000 0.818 135 S HN 0.746 nan 8.310 nan 0.000 0.472 136 T N 0.215 114.825 114.554 0.093 0.000 2.821 136 T HA -0.012 4.337 4.350 -0.001 0.000 0.267 136 T C 1.899 176.646 174.700 0.078 0.000 1.046 136 T CA 0.775 62.943 62.100 0.114 0.000 1.139 136 T CB -0.463 68.431 68.868 0.044 0.000 0.871 136 T HN 0.398 nan 8.240 nan 0.000 0.454 137 R N 0.595 121.097 120.500 0.003 0.000 2.148 137 R HA 0.224 4.563 4.340 -0.001 0.000 0.223 137 R C 2.554 178.826 176.300 -0.048 0.000 1.088 137 R CA 0.753 56.838 56.100 -0.026 0.000 0.985 137 R CB -0.573 29.682 30.300 -0.076 0.000 0.880 137 R HN 0.389 nan 8.270 nan 0.000 0.451 138 L N -0.438 120.727 121.223 -0.097 0.000 2.027 138 L HA -0.185 4.155 4.340 -0.001 0.000 0.206 138 L C 2.128 178.910 176.870 -0.146 0.000 1.074 138 L CA 1.600 56.343 54.840 -0.162 0.000 0.745 138 L CB -0.448 41.453 42.059 -0.263 0.000 0.898 138 L HN 0.241 nan 8.230 nan 0.000 0.433 139 H N -0.925 118.125 119.070 -0.034 0.000 2.387 139 H HA -0.192 4.364 4.556 -0.001 0.000 0.299 139 H C 2.325 177.645 175.328 -0.013 0.000 1.099 139 H CA 1.350 57.386 56.048 -0.021 0.000 1.315 139 H CB 0.019 29.769 29.762 -0.020 0.000 1.380 139 H HN 0.369 nan 8.280 nan 0.000 0.513 140 Q N 0.074 119.933 119.800 0.098 0.000 2.167 140 Q HA -0.077 4.262 4.340 -0.001 0.000 0.202 140 Q C 2.063 178.082 176.000 0.033 0.000 0.970 140 Q CA 0.864 56.701 55.803 0.056 0.000 0.855 140 Q CB 0.154 28.917 28.738 0.043 0.000 0.911 140 Q HN 0.472 nan 8.270 nan 0.000 0.438 141 R N 0.044 120.551 120.500 0.011 0.000 2.093 141 R HA -0.000 4.339 4.340 -0.001 0.000 0.224 141 R C 2.191 178.492 176.300 0.002 0.000 1.101 141 R CA 0.760 56.861 56.100 0.002 0.000 0.979 141 R CB -0.156 30.134 30.300 -0.017 0.000 0.877 141 R HN 0.270 nan 8.270 nan 0.000 0.441 142 I N 1.401 121.967 120.570 -0.006 0.000 2.179 142 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 142 I C 1.489 177.618 176.117 0.021 0.000 1.088 142 I CA 1.373 62.673 61.300 -0.000 0.000 1.357 142 I CB -0.265 37.732 38.000 -0.005 0.000 1.051 142 I HN 0.055 nan 8.210 nan 0.000 0.409 143 D N 0.234 120.655 120.400 0.034 0.000 2.219 143 D HA -0.195 4.444 4.640 -0.001 0.000 0.205 143 D C 2.022 178.339 176.300 0.027 0.000 0.970 143 D CA 0.947 54.968 54.000 0.033 0.000 0.851 143 D CB -0.165 40.658 40.800 0.039 0.000 0.943 143 D HN 0.288 nan 8.370 nan 0.000 0.488 144 E N 0.254 120.469 120.200 0.025 0.000 2.208 144 E HA -0.020 4.329 4.350 -0.001 0.000 0.193 144 E C 2.005 178.617 176.600 0.020 0.000 0.988 144 E CA 0.473 56.887 56.400 0.023 0.000 0.828 144 E CB -0.037 29.677 29.700 0.024 0.000 0.763 144 E HN 0.287 nan 8.360 nan 0.000 0.478 145 I N 0.025 120.605 120.570 0.018 0.000 2.400 145 I HA -0.114 4.056 4.170 -0.001 0.000 0.248 145 I C 2.002 178.130 176.117 0.019 0.000 1.109 145 I CA 0.779 62.088 61.300 0.016 0.000 1.425 145 I CB -0.220 37.786 38.000 0.011 0.000 1.094 145 I HN 0.083 nan 8.210 nan 0.000 0.425 146 E N 0.610 120.822 120.200 0.020 0.000 2.153 146 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 146 E C 2.149 178.763 176.600 0.023 0.000 0.988 146 E CA 2.034 58.447 56.400 0.022 0.000 0.811 146 E CB -0.039 29.675 29.700 0.022 0.000 0.746 146 E HN 0.617 nan 8.360 nan 0.000 0.466 147 T N -0.886 113.682 114.554 0.024 0.000 2.814 147 T HA 0.007 4.356 4.350 -0.001 0.000 0.254 147 T C 2.051 176.768 174.700 0.027 0.000 1.037 147 T CA 0.265 62.381 62.100 0.026 0.000 1.143 147 T CB -0.396 68.488 68.868 0.027 0.000 0.866 147 T HN 0.022 nan 8.240 nan 0.000 0.431 148 L N 2.165 123.402 121.223 0.023 0.000 2.056 148 L HA -0.035 4.304 4.340 -0.001 0.000 0.207 148 L C 3.282 180.161 176.870 0.016 0.000 1.078 148 L CA 1.509 56.359 54.840 0.017 0.000 0.749 148 L CB -0.800 41.266 42.059 0.011 0.000 0.901 148 L HN 0.488 nan 8.230 nan 0.000 0.433 149 S N 0.047 115.759 115.700 0.020 0.000 2.382 149 S HA -0.186 4.283 4.470 -0.001 0.000 0.228 149 S C 1.955 176.576 174.600 0.034 0.000 1.027 149 S CA 1.008 59.222 58.200 0.024 0.000 0.991 149 S CB -0.659 62.555 63.200 0.024 0.000 0.823 149 S HN 0.339 nan 8.310 nan 0.000 0.469 150 L N 1.040 122.283 121.223 0.034 0.000 2.109 150 L HA 0.037 4.376 4.340 -0.001 0.000 0.207 150 L C 2.717 179.617 176.870 0.050 0.000 1.086 150 L CA 1.141 56.004 54.840 0.038 0.000 0.760 150 L CB -0.285 41.791 42.059 0.029 0.000 0.910 150 L HN 0.284 nan 8.230 nan 0.000 0.437 151 K N -0.365 120.068 120.400 0.055 0.000 2.103 151 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 151 K C 1.750 178.426 176.600 0.126 0.000 1.048 151 K CA 1.527 57.872 56.287 0.098 0.000 0.930 151 K CB -0.303 32.239 32.500 0.070 0.000 0.716 151 K HN 0.197 nan 8.250 nan 0.000 0.444 152 N N 0.956 119.687 118.700 0.051 0.000 2.331 152 N HA -0.080 4.659 4.740 -0.001 0.000 0.180 152 N C 1.419 176.991 175.510 0.103 0.000 1.019 152 N CA 1.132 54.209 53.050 0.046 0.000 0.881 152 N CB 0.052 38.548 38.487 0.014 0.000 0.972 152 N HN 0.181 nan 8.380 nan 0.000 0.435 153 A N -0.685 122.190 122.820 0.091 0.000 1.930 153 A HA -0.044 4.275 4.320 -0.001 0.000 0.215 153 A C 2.207 179.835 177.584 0.073 0.000 1.176 153 A CA 1.825 53.919 52.037 0.095 0.000 0.632 153 A CB -1.118 17.931 19.000 0.083 0.000 0.819 153 A HN 0.524 nan 8.150 nan 0.000 0.445 154 T N -3.544 111.045 114.554 0.058 0.000 2.951 154 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 154 T C 1.737 176.437 174.700 0.001 0.000 1.073 154 T CA 1.371 63.464 62.100 -0.011 0.000 1.134 154 T CB -0.605 68.240 68.868 -0.039 0.000 0.884 154 T HN 0.605 nan 8.240 nan 0.000 0.479 155 H N 0.778 119.849 119.070 0.002 0.000 2.372 155 H HA 0.175 4.730 4.556 -0.002 0.000 0.301 155 H C 2.658 178.020 175.328 0.057 0.000 1.065 155 H CA 1.322 57.389 56.048 0.031 0.000 1.364 155 H CB 0.090 29.881 29.762 0.048 0.000 1.406 155 H HN 0.311 nan 8.280 nan 0.000 0.521 156 R N 0.834 121.449 120.500 0.192 0.000 2.115 156 R HA -0.080 4.260 4.340 -0.001 0.000 0.226 156 R C 2.329 178.733 176.300 0.172 0.000 1.100 156 R CA 0.790 56.992 56.100 0.170 0.000 0.980 156 R CB -0.136 30.253 30.300 0.150 0.000 0.875 156 R HN 0.090 nan 8.270 nan 0.000 0.445 157 V N -0.092 119.901 119.914 0.132 0.000 2.323 157 V HA -0.135 3.984 4.120 -0.001 0.000 0.244 157 V C 1.955 178.108 176.094 0.099 0.000 1.041 157 V CA 1.630 64.006 62.300 0.127 0.000 1.025 157 V CB 0.140 31.948 31.823 -0.026 0.000 0.656 157 V HN 0.196 nan 8.190 nan 0.000 0.451 158 V N 0.896 120.825 119.914 0.024 0.000 2.490 158 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 158 V C 2.618 178.745 176.094 0.055 0.000 1.061 158 V CA 2.372 64.673 62.300 0.001 0.000 1.064 158 V CB -0.979 30.794 31.823 -0.083 0.000 0.670 158 V HN 0.541 nan 8.190 nan 0.000 0.461 159 R N -1.446 119.111 120.500 0.095 0.000 2.189 159 R HA -0.102 4.237 4.340 -0.001 0.000 0.218 159 R C 2.038 178.417 176.300 0.132 0.000 1.074 159 R CA 1.232 57.399 56.100 0.110 0.000 0.991 159 R CB -0.253 30.129 30.300 0.136 0.000 0.883 159 R HN 0.567 nan 8.270 nan 0.000 0.457 160 Y N 0.379 120.709 120.300 0.050 0.000 2.478 160 Y HA 0.159 4.709 4.550 -0.001 0.000 0.261 160 Y C 1.615 177.532 175.900 0.028 0.000 1.127 160 Y CA 0.278 58.406 58.100 0.046 0.000 1.288 160 Y CB 0.418 38.914 38.460 0.061 0.000 1.084 160 Y HN -0.080 nan 8.280 nan 0.000 0.530 161 L N -0.984 120.316 121.223 0.128 0.000 2.095 161 L HA -0.151 4.189 4.340 -0.001 0.000 0.204 161 L C 1.862 178.739 176.870 0.012 0.000 1.080 161 L CA 0.978 55.859 54.840 0.069 0.000 0.759 161 L CB -0.383 41.706 42.059 0.051 0.000 0.914 161 L HN 0.208 nan 8.230 nan 0.000 0.439 162 L N -0.505 120.721 121.223 0.004 0.000 2.179 162 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 162 L C 2.780 179.631 176.870 -0.031 0.000 1.096 162 L CA 1.410 56.246 54.840 -0.007 0.000 0.779 162 L CB -0.867 41.197 42.059 0.007 0.000 0.922 162 L HN 0.415 nan 8.230 nan 0.000 0.443 163 T N -2.034 112.474 114.554 -0.076 0.000 2.867 163 T HA -0.116 4.234 4.350 -0.001 0.000 0.268 163 T C 1.749 176.384 174.700 -0.108 0.000 1.057 163 T CA 0.842 62.874 62.100 -0.113 0.000 1.136 163 T CB -0.383 68.346 68.868 -0.233 0.000 0.874 163 T HN 0.245 nan 8.240 nan 0.000 0.466 164 L N 0.465 121.606 121.223 -0.137 0.000 2.478 164 L HA 0.284 4.623 4.340 -0.001 0.000 0.223 164 L C 3.077 179.941 176.870 -0.010 0.000 1.140 164 L CA 0.564 55.358 54.840 -0.076 0.000 0.842 164 L CB -0.533 41.489 42.059 -0.061 0.000 0.953 164 L HN 0.368 nan 8.230 nan 0.000 0.452 165 A N 0.142 122.954 122.820 -0.013 0.000 1.970 165 A HA 0.035 4.355 4.320 -0.001 0.000 0.216 165 A C 2.508 180.088 177.584 -0.006 0.000 1.170 165 A CA 1.310 53.343 52.037 -0.006 0.000 0.645 165 A CB -0.275 18.720 19.000 -0.008 0.000 0.816 165 A HN 0.345 nan 8.150 nan 0.000 0.447 166 A N -0.747 122.070 122.820 -0.004 0.000 1.840 166 A HA 0.029 4.348 4.320 -0.001 0.000 0.214 166 A C 1.299 178.847 177.584 -0.059 0.000 1.198 166 A CA 0.431 52.448 52.037 -0.033 0.000 0.608 166 A CB -0.738 18.243 19.000 -0.032 0.000 0.839 166 A HN 0.576 nan 8.150 nan 0.000 0.443 167 H N -0.553 118.490 119.070 -0.045 0.000 2.690 167 H HA 0.394 4.948 4.556 -0.002 0.000 0.365 167 H C 0.656 175.966 175.328 -0.029 0.000 1.142 167 H CA 0.620 56.646 56.048 -0.037 0.000 1.417 167 H CB 0.503 30.238 29.762 -0.045 0.000 1.446 167 H HN 0.859 nan 8.280 nan 0.000 0.599 168 A N 2.970 125.847 122.820 0.095 0.000 2.431 168 A HA -0.133 4.186 4.320 -0.001 0.000 0.685 168 A C -2.051 175.542 177.584 0.016 0.000 0.140 168 A CA -0.349 51.720 52.037 0.053 0.000 0.038 168 A CB -1.303 17.732 19.000 0.059 0.000 3.966 168 A HN 0.557 nan 8.150 nan 0.000 0.547 169 P HA 0.576 nan 4.420 nan 0.000 0.329 169 P C 0.844 178.144 177.300 -0.001 0.000 1.319 169 P CA 1.034 64.132 63.100 -0.004 0.000 0.742 169 P CB 0.058 31.754 31.700 -0.006 0.000 1.564 170 G N -0.984 107.814 108.800 -0.003 0.000 2.520 170 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.264 170 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.264 170 G C -0.347 174.550 174.900 -0.005 0.000 1.140 170 G CA 0.262 45.360 45.100 -0.003 0.000 1.012 170 G HN 0.717 nan 8.290 nan 0.000 0.511 171 E N -1.652 118.544 120.200 -0.007 0.000 8.070 171 E HA -0.153 4.196 4.350 -0.001 0.000 0.467 171 E C 0.089 176.683 176.600 -0.010 0.000 0.799 171 E CA 0.498 56.892 56.400 -0.009 0.000 1.432 171 E CB -0.426 29.268 29.700 -0.009 0.000 0.984 171 E HN 0.528 nan 8.360 nan 0.000 0.262 172 N N -0.057 118.636 118.700 -0.011 0.000 2.476 172 N HA 0.410 5.149 4.740 -0.001 0.000 0.287 172 N C -0.430 175.074 175.510 -0.011 0.000 1.262 172 N CA 0.062 53.105 53.050 -0.011 0.000 0.980 172 N CB 0.465 38.944 38.487 -0.013 0.000 1.163 172 N HN 0.658 nan 8.380 nan 0.000 0.592 173 C N 0.497 119.791 119.300 -0.010 0.000 4.056 173 C HA -0.127 4.332 4.460 -0.001 0.000 0.302 173 C C -0.513 174.470 174.990 -0.011 0.000 1.356 173 C CA 0.224 59.237 59.018 -0.009 0.000 2.074 173 C CB -2.236 25.498 27.740 -0.009 0.000 1.328 173 C HN 0.395 nan 8.230 nan 0.000 0.684 174 R N -0.200 120.295 120.500 -0.008 0.000 2.686 174 R HA 0.694 5.033 4.340 -0.001 0.000 0.283 174 R C -0.498 175.801 176.300 -0.001 0.000 0.978 174 R CA -0.655 55.440 56.100 -0.008 0.000 0.897 174 R CB 1.367 31.663 30.300 -0.008 0.000 1.192 174 R HN 0.174 nan 8.270 nan 0.000 0.457 175 V N 2.715 122.630 119.914 0.002 0.000 2.546 175 V HA 0.182 4.301 4.120 -0.001 0.000 0.284 175 V C 0.975 177.079 176.094 0.017 0.000 1.050 175 V CA -0.245 62.064 62.300 0.015 0.000 0.981 175 V CB 1.230 33.067 31.823 0.023 0.000 0.990 175 V HN 0.643 nan 8.190 nan 0.000 0.474 176 E N 3.124 123.339 120.200 0.025 0.000 4.111 176 E HA 0.618 4.968 4.350 -0.001 0.000 0.312 176 E C -0.434 176.181 176.600 0.025 0.000 1.208 176 E CA -0.905 55.509 56.400 0.023 0.000 1.785 176 E CB 0.549 30.262 29.700 0.022 0.000 1.660 176 E HN 0.498 nan 8.360 nan 0.000 0.734 177 I N 1.072 121.653 120.570 0.019 0.000 7.634 177 I HA -0.180 3.990 4.170 -0.001 0.000 0.126 177 I C -2.187 173.930 176.117 0.000 0.000 1.842 177 I CA -0.544 60.758 61.300 0.002 0.000 2.040 177 I CB -0.594 37.395 38.000 -0.018 0.000 3.684 177 I HN 0.431 nan 8.210 nan 0.000 0.170 178 P HA -0.003 nan 4.420 nan 0.000 0.226 178 P C 0.552 177.851 177.300 -0.002 0.000 1.153 178 P CA 0.687 63.789 63.100 0.002 0.000 0.777 178 P CB 0.169 31.872 31.700 0.004 0.000 0.794 179 V N 0.518 120.427 119.914 -0.008 0.000 2.924 179 V HA 0.261 4.380 4.120 -0.001 0.000 0.305 179 V C 1.092 177.178 176.094 -0.014 0.000 1.073 179 V CA -0.944 61.348 62.300 -0.013 0.000 1.098 179 V CB -0.014 31.796 31.823 -0.022 0.000 1.000 179 V HN 0.119 nan 8.190 nan 0.000 0.484 180 A N 3.501 126.314 122.820 -0.011 0.000 2.536 180 A HA 0.107 4.426 4.320 -0.001 0.000 0.234 180 A C 1.287 178.865 177.584 -0.010 0.000 1.076 180 A CA 0.190 52.224 52.037 -0.004 0.000 0.769 180 A CB -0.095 18.904 19.000 -0.002 0.000 1.020 180 A HN 0.950 nan 8.150 nan 0.000 0.508 181 K N 0.318 120.731 120.400 0.022 0.000 2.211 181 K HA -0.155 4.165 4.320 -0.001 0.000 0.203 181 K C 1.961 178.565 176.600 0.007 0.000 1.050 181 K CA 1.784 58.110 56.287 0.065 0.000 0.945 181 K CB -0.083 32.501 32.500 0.140 0.000 0.732 181 K HN 0.778 nan 8.250 nan 0.000 0.451 182 Q N 0.642 120.442 119.800 -0.000 0.000 2.170 182 Q HA -0.069 4.270 4.340 -0.001 0.000 0.203 182 Q C 1.872 177.798 176.000 -0.124 0.000 0.976 182 Q CA 1.029 56.812 55.803 -0.032 0.000 0.858 182 Q CB 0.005 28.744 28.738 0.002 0.000 0.907 182 Q HN 0.283 nan 8.270 nan 0.000 0.433 183 L N -0.542 120.613 121.223 -0.113 0.000 2.240 183 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 183 L C 1.947 178.701 176.870 -0.194 0.000 1.106 183 L CA 0.218 54.986 54.840 -0.120 0.000 0.793 183 L CB -0.007 42.012 42.059 -0.066 0.000 0.927 183 L HN 0.090 nan 8.230 nan 0.000 0.446 184 V N 0.069 119.809 119.914 -0.291 0.000 2.720 184 V HA -0.255 3.864 4.120 -0.001 0.000 0.256 184 V C 2.664 178.320 176.094 -0.730 0.000 1.082 184 V CA 1.572 63.616 62.300 -0.428 0.000 1.101 184 V CB -0.834 30.772 31.823 -0.361 0.000 0.693 184 V HN 0.474 nan 8.190 nan 0.000 0.479 185 A N 0.801 123.056 122.820 -0.941 0.000 1.898 185 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 185 A C 2.373 179.750 177.584 -0.346 0.000 1.181 185 A CA 1.679 53.199 52.037 -0.861 0.000 0.620 185 A CB -1.012 17.654 19.000 -0.556 0.000 0.819 185 A HN 0.520 nan 8.150 nan 0.000 0.442 186 G N -2.064 106.596 108.800 -0.233 0.000 2.598 186 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.215 186 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.215 186 G C 1.437 176.267 174.900 -0.117 0.000 1.131 186 G CA 0.938 45.958 45.100 -0.134 0.000 0.785 186 G HN 0.716 nan 8.290 nan 0.000 0.539 187 H N 0.083 119.012 119.070 -0.236 0.000 2.423 187 H HA 0.125 4.680 4.556 -0.002 0.000 0.297 187 H C 1.764 176.972 175.328 -0.199 0.000 1.075 187 H CA 0.972 56.890 56.048 -0.216 0.000 1.342 187 H CB 0.217 29.811 29.762 -0.279 0.000 1.395 187 H HN 0.317 nan 8.280 nan 0.000 0.530 188 L N -0.978 120.177 121.223 -0.113 0.000 3.058 188 L HA 0.071 4.410 4.340 -0.001 0.000 0.179 188 L C 1.739 178.564 176.870 -0.075 0.000 1.400 188 L CA 0.865 55.651 54.840 -0.090 0.000 1.241 188 L CB -0.049 41.998 42.059 -0.020 0.000 1.515 188 L HN 0.245 nan 8.230 nan 0.000 0.724 189 S N -1.996 113.682 115.700 -0.037 0.000 2.506 189 S HA 0.271 4.740 4.470 -0.001 0.000 0.255 189 S C 0.032 174.636 174.600 0.007 0.000 0.976 189 S CA -0.563 57.625 58.200 -0.020 0.000 1.493 189 S CB -0.347 62.850 63.200 -0.005 0.000 1.241 189 S HN 0.116 nan 8.310 nan 0.000 0.655 190 I N 3.014 123.604 120.570 0.033 0.000 2.575 190 I HA 0.232 4.401 4.170 -0.001 0.000 0.285 190 I C 0.589 176.741 176.117 0.058 0.000 1.085 190 I CA -0.242 61.113 61.300 0.092 0.000 1.403 190 I CB 0.545 38.691 38.000 0.244 0.000 1.409 190 I HN 0.215 nan 8.210 nan 0.000 0.557 191 Q N 6.659 126.503 119.800 0.073 0.000 2.352 191 Q HA 0.090 4.430 4.340 -0.001 0.000 0.260 191 Q C -1.570 174.485 176.000 0.092 0.000 0.976 191 Q CA -1.399 54.437 55.803 0.055 0.000 0.881 191 Q CB 0.615 29.383 28.738 0.049 0.000 1.235 191 Q HN 0.374 nan 8.270 nan 0.000 0.419 192 P HA -0.217 nan 4.420 nan 0.000 0.217 192 P C 0.346 177.720 177.300 0.124 0.000 1.148 192 P CA 1.402 64.547 63.100 0.075 0.000 0.828 192 P CB 0.278 31.994 31.700 0.026 0.000 0.783 193 E N -1.187 119.067 120.200 0.090 0.000 2.152 193 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 193 E C 1.765 178.422 176.600 0.096 0.000 0.983 193 E CA 1.744 58.194 56.400 0.083 0.000 0.818 193 E CB -0.419 29.314 29.700 0.054 0.000 0.758 193 E HN 0.411 nan 8.360 nan 0.000 0.467 194 T N -1.573 113.045 114.554 0.107 0.000 3.051 194 T HA -0.016 4.333 4.350 -0.001 0.000 0.255 194 T C 1.605 176.375 174.700 0.117 0.000 1.085 194 T CA -0.065 62.091 62.100 0.094 0.000 1.109 194 T CB -0.246 68.670 68.868 0.080 0.000 0.921 194 T HN 0.070 nan 8.240 nan 0.000 0.488 195 F N 2.111 122.072 119.950 0.018 0.000 2.259 195 F HA 0.122 4.647 4.527 -0.002 0.000 0.298 195 F C 2.622 178.428 175.800 0.010 0.000 1.088 195 F CA 1.018 59.023 58.000 0.009 0.000 1.358 195 F CB -0.276 38.724 39.000 -0.000 0.000 1.040 195 F HN 0.214 nan 8.300 nan 0.000 0.505 196 S N 0.130 115.931 115.700 0.168 0.000 2.402 196 S HA -0.135 4.334 4.470 -0.001 0.000 0.229 196 S C 2.174 176.831 174.600 0.094 0.000 1.021 196 S CA 0.984 59.247 58.200 0.104 0.000 0.974 196 S CB -0.277 63.035 63.200 0.187 0.000 0.800 196 S HN 0.431 nan 8.310 nan 0.000 0.484 197 R N 0.392 120.949 120.500 0.095 0.000 2.096 197 R HA 0.024 4.363 4.340 -0.001 0.000 0.235 197 R C 2.153 178.454 176.300 0.001 0.000 1.127 197 R CA 1.699 57.852 56.100 0.089 0.000 0.968 197 R CB -0.435 29.890 30.300 0.041 0.000 0.861 197 R HN 0.493 nan 8.270 nan 0.000 0.440 198 I N 0.230 120.729 120.570 -0.119 0.000 2.394 198 I HA -0.233 3.936 4.170 -0.001 0.000 0.251 198 I C 2.118 178.103 176.117 -0.220 0.000 1.136 198 I CA 0.868 62.050 61.300 -0.195 0.000 1.425 198 I CB -0.175 37.635 38.000 -0.317 0.000 1.079 198 I HN 0.140 nan 8.210 nan 0.000 0.425 199 M N -0.285 119.147 119.600 -0.279 0.000 2.319 199 M HA -0.125 4.354 4.480 -0.001 0.000 0.265 199 M C 2.128 178.279 176.300 -0.247 0.000 1.068 199 M CA 1.641 56.773 55.300 -0.279 0.000 1.118 199 M CB -1.296 31.114 32.600 -0.318 0.000 1.395 199 M HN 0.300 nan 8.290 nan 0.000 0.435 200 H N -0.795 118.225 119.070 -0.084 0.000 2.535 200 H HA 0.107 4.663 4.556 -0.001 0.000 0.273 200 H C 2.105 177.386 175.328 -0.078 0.000 0.983 200 H CA 0.657 56.663 56.048 -0.070 0.000 1.238 200 H CB 0.229 29.958 29.762 -0.055 0.000 1.412 200 H HN 0.383 nan 8.280 nan 0.000 0.562 201 R N 0.562 121.066 120.500 0.007 0.000 2.052 201 R HA -0.070 4.269 4.340 -0.001 0.000 0.224 201 R C 1.872 178.141 176.300 -0.053 0.000 1.165 201 R CA 1.095 57.177 56.100 -0.030 0.000 0.939 201 R CB -0.150 30.113 30.300 -0.061 0.000 0.834 201 R HN 0.130 nan 8.270 nan 0.000 0.435 202 L N -1.461 119.715 121.223 -0.079 0.000 2.610 202 L HA 0.283 4.622 4.340 -0.001 0.000 0.232 202 L C 1.508 178.360 176.870 -0.030 0.000 1.149 202 L CA 1.204 56.002 54.840 -0.069 0.000 0.872 202 L CB -0.703 41.297 42.059 -0.099 0.000 0.992 202 L HN 0.104 nan 8.230 nan 0.000 0.447 203 G N -0.448 108.326 108.800 -0.045 0.000 2.510 203 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.212 203 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.212 203 G C 0.928 175.723 174.900 -0.176 0.000 1.151 203 G CA 0.422 45.492 45.100 -0.050 0.000 0.817 203 G HN 0.400 nan 8.290 nan 0.000 0.534 204 D N 0.382 120.715 120.400 -0.112 0.000 2.333 204 D HA 0.065 4.704 4.640 -0.001 0.000 0.208 204 D C 2.140 178.399 176.300 -0.069 0.000 0.984 204 D CA 0.303 54.235 54.000 -0.113 0.000 0.873 204 D CB 0.143 40.910 40.800 -0.055 0.000 0.935 204 D HN 0.373 nan 8.370 nan 0.000 0.521 205 E N 0.044 120.219 120.200 -0.042 0.000 2.208 205 E HA 0.090 4.440 4.350 -0.001 0.000 0.193 205 E C 0.605 177.206 176.600 0.003 0.000 0.988 205 E CA 0.670 57.060 56.400 -0.017 0.000 0.828 205 E CB 0.187 29.877 29.700 -0.016 0.000 0.763 205 E HN 0.237 nan 8.360 nan 0.000 0.478 206 G N 0.520 109.332 108.800 0.020 0.000 2.919 206 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.225 206 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.225 206 G C 0.163 175.109 174.900 0.077 0.000 1.117 206 G CA -0.113 45.028 45.100 0.067 0.000 1.033 206 G HN 0.204 nan 8.290 nan 0.000 0.532 207 I N -1.013 119.618 120.570 0.101 0.000 4.547 207 I HA 0.406 4.575 4.170 -0.001 0.000 0.303 207 I C 0.750 176.899 176.117 0.054 0.000 1.188 207 I CA 0.547 61.883 61.300 0.060 0.000 1.320 207 I CB 0.439 38.455 38.000 0.028 0.000 1.495 207 I HN 0.503 nan 8.210 nan 0.000 0.462 208 I N -2.170 118.471 120.570 0.119 0.000 3.266 208 I HA 0.552 4.722 4.170 -0.001 0.000 0.317 208 I C -0.342 175.857 176.117 0.136 0.000 1.352 208 I CA -0.536 60.770 61.300 0.010 0.000 0.908 208 I CB 1.378 39.367 38.000 -0.019 0.000 1.302 208 I HN 0.273 nan 8.210 nan 0.000 0.507 209 H N -0.885 118.164 119.070 -0.034 0.000 3.110 209 H HA 0.027 4.582 4.556 -0.001 0.000 0.218 209 H C -1.018 174.293 175.328 -0.028 0.000 1.621 209 H CA -0.651 55.370 56.048 -0.044 0.000 1.305 209 H CB -1.181 28.553 29.762 -0.047 0.000 1.512 209 H HN 0.792 nan 8.280 nan 0.000 0.652 210 L N 3.144 124.468 121.223 0.168 0.000 4.122 210 L HA 0.119 4.459 4.340 -0.001 0.000 0.514 210 L C 0.425 177.263 176.870 -0.053 0.000 1.153 210 L CA 2.474 57.366 54.840 0.086 0.000 0.612 210 L CB -0.888 41.279 42.059 0.180 0.000 0.786 210 L HN 0.866 nan 8.230 nan 0.000 0.977 211 D N 0.220 120.612 120.400 -0.013 0.000 4.921 211 D HA 0.126 4.765 4.640 -0.001 0.000 0.159 211 D C -0.359 175.935 176.300 -0.009 0.000 1.303 211 D CA 0.637 54.622 54.000 -0.025 0.000 1.663 211 D CB -0.324 40.442 40.800 -0.057 0.000 4.804 211 D HN 0.815 nan 8.370 nan 0.000 0.708 212 G N 2.171 110.969 108.800 -0.004 0.000 2.425 212 G HA2 0.556 4.516 3.960 -0.001 0.000 0.302 212 G HA3 0.556 4.516 3.960 -0.001 0.000 0.302 212 G C 0.263 175.163 174.900 -0.000 0.000 1.159 212 G CA -0.425 44.676 45.100 0.002 0.000 0.865 212 G HN 0.658 nan 8.290 nan 0.000 0.515 213 R N -0.486 120.016 120.500 0.003 0.000 3.538 213 R HA -0.230 4.109 4.340 -0.001 0.000 0.252 213 R C 0.137 176.438 176.300 0.001 0.000 1.050 213 R CA 1.549 57.650 56.100 0.003 0.000 0.699 213 R CB -1.133 29.169 30.300 0.003 0.000 1.066 213 R HN 0.735 nan 8.270 nan 0.000 0.477 214 E N 0.326 120.525 120.200 -0.002 0.000 2.933 214 E HA 0.089 4.438 4.350 -0.001 0.000 0.372 214 E C -0.996 175.594 176.600 -0.016 0.000 1.011 214 E CA -0.332 56.065 56.400 -0.007 0.000 0.704 214 E CB 0.433 30.128 29.700 -0.009 0.000 1.423 214 E HN 0.242 nan 8.360 nan 0.000 0.420 215 I N 2.485 123.047 120.570 -0.013 0.000 2.416 215 I HA 0.250 4.419 4.170 -0.001 0.000 0.288 215 I C 0.235 176.330 176.117 -0.037 0.000 1.051 215 I CA -0.253 61.030 61.300 -0.028 0.000 1.375 215 I CB 1.590 39.583 38.000 -0.012 0.000 1.407 215 I HN 0.271 nan 8.210 nan 0.000 0.516 216 S N 7.006 122.667 115.700 -0.066 0.000 2.442 216 S HA 0.541 5.010 4.470 -0.001 0.000 0.297 216 S C -0.086 174.475 174.600 -0.064 0.000 1.131 216 S CA -0.542 57.621 58.200 -0.062 0.000 1.092 216 S CB 0.927 64.083 63.200 -0.074 0.000 0.998 216 S HN 0.367 nan 8.310 nan 0.000 0.478 217 I N 4.315 124.862 120.570 -0.038 0.000 2.282 217 I HA 0.178 4.347 4.170 -0.001 0.000 0.290 217 I C 0.664 176.768 176.117 -0.023 0.000 1.090 217 I CA -0.084 61.200 61.300 -0.026 0.000 1.231 217 I CB 0.322 38.315 38.000 -0.012 0.000 1.434 217 I HN 0.622 nan 8.210 nan 0.000 0.487 218 L N 3.535 124.742 121.223 -0.026 0.000 2.145 218 L HA 0.140 4.479 4.340 -0.001 0.000 0.201 218 L C 0.367 177.236 176.870 -0.001 0.000 1.075 218 L CA 0.777 55.608 54.840 -0.017 0.000 0.773 218 L CB -0.003 42.041 42.059 -0.025 0.000 0.936 218 L HN 0.510 nan 8.230 nan 0.000 0.451 219 D N 0.479 120.884 120.400 0.008 0.000 2.177 219 D HA 0.370 5.009 4.640 -0.001 0.000 0.247 219 D C -0.086 176.226 176.300 0.021 0.000 1.063 219 D CA -0.133 53.878 54.000 0.018 0.000 0.867 219 D CB 1.582 42.398 40.800 0.027 0.000 1.168 219 D HN 0.211 nan 8.370 nan 0.000 0.445 220 R N 0.802 121.316 120.500 0.023 0.000 3.482 220 R HA 0.482 4.821 4.340 -0.001 0.000 0.231 220 R C 0.354 176.674 176.300 0.034 0.000 1.451 220 R CA -0.703 55.414 56.100 0.029 0.000 0.961 220 R CB 1.310 31.622 30.300 0.019 0.000 1.579 220 R HN 0.218 nan 8.270 nan 0.000 0.491 221 E N -0.260 119.958 120.200 0.029 0.000 4.609 221 E HA -0.354 3.995 4.350 -0.001 0.000 0.178 221 E C 1.669 178.288 176.600 0.033 0.000 1.274 221 E CA 2.103 58.516 56.400 0.022 0.000 2.344 221 E CB -1.066 28.643 29.700 0.015 0.000 1.833 221 E HN 0.574 nan 8.360 nan 0.000 0.404 222 R N 0.182 120.715 120.500 0.055 0.000 2.075 222 R HA -0.042 4.298 4.340 -0.001 0.000 0.232 222 R C 2.516 178.935 176.300 0.199 0.000 1.126 222 R CA 1.509 57.664 56.100 0.092 0.000 0.963 222 R CB -0.247 30.118 30.300 0.109 0.000 0.858 222 R HN 0.200 nan 8.270 nan 0.000 0.435 223 L N 1.314 122.643 121.223 0.178 0.000 2.291 223 L HA -0.062 4.277 4.340 -0.001 0.000 0.214 223 L C 1.967 178.942 176.870 0.176 0.000 1.120 223 L CA 1.625 56.593 54.840 0.213 0.000 0.799 223 L CB -0.229 41.880 42.059 0.085 0.000 0.925 223 L HN 0.131 nan 8.230 nan 0.000 0.446 224 E N -1.611 118.649 120.200 0.100 0.000 2.216 224 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 224 E C 2.064 178.688 176.600 0.038 0.000 0.988 224 E CA 1.031 57.466 56.400 0.059 0.000 0.834 224 E CB -0.036 29.682 29.700 0.030 0.000 0.772 224 E HN 0.634 nan 8.360 nan 0.000 0.479 225 C N 0.069 119.373 119.300 0.006 0.000 2.450 225 C HA -0.009 4.450 4.460 -0.001 0.000 0.279 225 C C 2.106 177.003 174.990 -0.154 0.000 1.335 225 C CA 0.142 59.096 59.018 -0.106 0.000 1.749 225 C CB -1.068 26.548 27.740 -0.207 0.000 1.963 225 C HN 0.448 nan 8.230 nan 0.000 0.501 226 F N 0.271 120.204 119.950 -0.028 0.000 2.187 226 F HA 0.086 4.612 4.527 -0.002 0.000 0.295 226 F C 1.582 177.350 175.800 -0.052 0.000 1.091 226 F CA 1.290 59.258 58.000 -0.052 0.000 1.308 226 F CB 0.085 39.029 39.000 -0.094 0.000 1.030 226 F HN 0.188 nan 8.300 nan 0.000 0.487 227 E N 0.000 120.299 120.200 0.166 0.000 2.725 227 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 227 E CA 0.000 56.454 56.400 0.090 0.000 0.976 227 E CB 0.000 29.741 29.700 0.068 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440