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 1pma_1_J DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.598 174.700 -0.169 0.000 1.109 13 T CA 0.000 62.036 62.100 -0.107 0.000 1.349 13 T CB 0.000 68.795 68.868 -0.122 0.000 0.612 14 V N -0.599 119.201 119.914 -0.191 0.000 3.181 14 V HA 0.524 nan 4.120 nan 0.000 0.307 14 V C -1.689 174.240 176.094 -0.276 0.000 1.310 14 V CA -2.098 60.064 62.300 -0.230 0.000 1.067 14 V CB 2.564 34.350 31.823 -0.062 0.000 1.081 14 V HN -0.044 8.056 8.190 -0.150 0.000 0.453 15 F N -0.242 119.674 119.950 -0.056 0.000 2.396 15 F HA 0.399 nan 4.527 nan 0.000 0.343 15 F C 0.189 175.950 175.800 -0.064 0.000 1.104 15 F CA -0.297 57.653 58.000 -0.084 0.000 1.161 15 F CB 1.095 40.050 39.000 -0.075 0.000 1.146 15 F HN -0.040 8.314 8.300 0.089 0.000 0.522 16 S N 3.609 119.360 115.700 0.086 0.000 2.632 16 S HA 0.338 nan 4.470 nan 0.000 0.267 16 S C -0.572 174.070 174.600 0.070 0.000 1.276 16 S CA -1.552 56.685 58.200 0.063 0.000 0.998 16 S CB -0.251 62.862 63.200 -0.144 0.000 0.953 16 S HN 0.483 8.687 8.310 0.003 0.108 0.547 17 P HA -0.077 nan 4.420 nan 0.000 0.229 17 P C -1.304 176.006 177.300 0.015 0.000 1.150 17 P CA 1.775 64.904 63.100 0.048 0.000 0.765 17 P CB -0.340 31.397 31.700 0.063 0.000 0.783 18 D N -5.683 114.719 120.400 0.005 0.000 2.395 18 D HA -0.061 nan 4.640 nan 0.000 0.213 18 D C 0.661 176.928 176.300 -0.056 0.000 1.110 18 D CA -0.515 53.472 54.000 -0.022 0.000 0.835 18 D CB -0.458 40.340 40.800 -0.003 0.000 0.965 18 D HN -0.599 7.701 8.370 0.006 0.074 0.505 19 G N 1.580 110.348 108.800 -0.052 0.000 2.248 19 G HA2 -0.487 nan 3.960 nan 0.000 0.252 19 G HA3 -0.487 nan 3.960 nan 0.000 0.252 19 G C -1.440 173.481 174.900 0.035 0.000 1.085 19 G CA 0.243 45.315 45.100 -0.046 0.000 0.845 19 G HN 0.118 8.217 8.290 -0.027 0.175 0.494 20 R N -1.823 118.653 120.500 -0.041 0.000 2.725 20 R HA 0.346 nan 4.340 nan 0.000 0.277 20 R C -1.134 174.961 176.300 -0.342 0.000 0.987 20 R CA -1.776 54.193 56.100 -0.218 0.000 0.901 20 R CB 3.394 33.414 30.300 -0.467 0.000 1.207 20 R HN -0.132 8.088 8.270 -0.083 0.000 0.463 21 L N 3.914 124.952 121.223 -0.308 0.000 2.315 21 L HA 0.263 nan 4.340 nan 0.000 0.278 21 L C 0.249 176.923 176.870 -0.326 0.000 1.088 21 L CA -2.344 52.301 54.840 -0.326 0.000 0.899 21 L CB -2.278 39.610 42.059 -0.285 0.000 1.277 21 L HN 0.817 8.912 8.230 -0.224 0.000 0.431 22 F N 5.232 125.017 119.950 -0.275 0.000 2.120 22 F HA -0.519 nan 4.527 nan 0.000 0.300 22 F C 1.732 177.035 175.800 -0.829 0.000 1.095 22 F CA 4.428 62.101 58.000 -0.545 0.000 1.249 22 F CB -0.361 38.318 39.000 -0.535 0.000 0.995 22 F HN -0.226 7.877 8.300 -0.328 0.000 0.480 23 Q N -2.116 117.494 119.800 -0.317 0.000 2.077 23 Q HA -0.370 nan 4.340 nan 0.000 0.206 23 Q C 2.524 178.470 176.000 -0.089 0.000 0.989 23 Q CA 3.334 59.025 55.803 -0.186 0.000 0.853 23 Q CB -0.825 27.878 28.738 -0.057 0.000 0.907 23 Q HN 0.084 8.234 8.270 -0.185 0.009 0.418 24 V N 0.790 120.649 119.914 -0.092 0.000 2.407 24 V HA -0.380 nan 4.120 nan 0.000 0.248 24 V C 1.987 178.083 176.094 0.003 0.000 1.055 24 V CA 3.521 65.804 62.300 -0.028 0.000 1.049 24 V CB -0.512 31.283 31.823 -0.046 0.000 0.662 24 V HN -0.420 7.689 8.190 -0.134 0.000 0.455 25 E N 0.301 120.476 120.200 -0.041 0.000 2.031 25 E HA -0.343 nan 4.350 nan 0.000 0.193 25 E C 2.557 179.283 176.600 0.209 0.000 0.994 25 E CA 3.129 59.564 56.400 0.057 0.000 0.800 25 E CB -0.632 29.107 29.700 0.065 0.000 0.752 25 E HN -0.420 7.761 8.360 -0.130 0.101 0.447 26 Y N -1.050 119.311 120.300 0.101 0.000 2.151 26 Y HA -0.377 nan 4.550 nan 0.000 0.284 26 Y C 2.239 178.166 175.900 0.045 0.000 1.166 26 Y CA 0.667 58.807 58.100 0.066 0.000 1.163 26 Y CB -1.508 36.987 38.460 0.058 0.000 0.974 26 Y HN 0.312 8.534 8.280 -0.097 0.000 0.511 27 A N -1.676 121.268 122.820 0.205 0.000 1.883 27 A HA -0.428 nan 4.320 nan 0.000 0.217 27 A C 2.196 179.839 177.584 0.099 0.000 1.186 27 A CA 2.961 55.071 52.037 0.121 0.000 0.624 27 A CB -0.878 18.175 19.000 0.089 0.000 0.822 27 A HN 0.265 8.454 8.150 0.186 0.072 0.444 28 R N -2.377 118.182 120.500 0.099 0.000 2.117 28 R HA -0.453 nan 4.340 nan 0.000 0.243 28 R C 2.605 178.950 176.300 0.075 0.000 1.143 28 R CA 3.424 59.571 56.100 0.078 0.000 0.968 28 R CB -0.442 29.904 30.300 0.077 0.000 0.863 28 R HN -0.260 8.003 8.270 0.104 0.070 0.444 29 E N -1.489 118.770 120.200 0.098 0.000 2.049 29 E HA -0.323 nan 4.350 nan 0.000 0.198 29 E C 2.034 178.660 176.600 0.045 0.000 1.007 29 E CA 2.789 59.232 56.400 0.071 0.000 0.809 29 E CB -0.757 28.986 29.700 0.072 0.000 0.749 29 E HN -0.462 7.881 8.360 0.138 0.100 0.450 30 A N -2.458 120.390 122.820 0.048 0.000 1.986 30 A HA -0.167 nan 4.320 nan 0.000 0.220 30 A C 2.030 179.628 177.584 0.022 0.000 1.171 30 A CA 2.692 54.746 52.037 0.029 0.000 0.640 30 A CB -0.645 18.374 19.000 0.032 0.000 0.811 30 A HN -0.279 7.835 8.150 0.068 0.076 0.451 31 V N -4.825 115.105 119.914 0.028 0.000 2.548 31 V HA -0.131 nan 4.120 nan 0.000 0.249 31 V C 1.767 177.867 176.094 0.009 0.000 1.055 31 V CA 2.656 64.966 62.300 0.017 0.000 1.065 31 V CB -0.327 31.507 31.823 0.019 0.000 0.681 31 V HN -0.417 7.671 8.190 0.040 0.125 0.462 32 K N 0.485 120.894 120.400 0.016 0.000 2.211 32 K HA -0.294 nan 4.320 nan 0.000 0.203 32 K C 1.712 178.314 176.600 0.004 0.000 1.050 32 K CA 3.195 59.488 56.287 0.011 0.000 0.945 32 K CB -0.256 32.255 32.500 0.019 0.000 0.732 32 K HN -0.314 7.831 8.250 0.025 0.119 0.451 33 K N -3.267 117.136 120.400 0.004 0.000 2.476 33 K HA -0.073 nan 4.320 nan 0.000 0.196 33 K C 0.115 176.712 176.600 -0.005 0.000 1.025 33 K CA -0.391 55.895 56.287 -0.001 0.000 1.138 33 K CB -0.457 32.043 32.500 -0.001 0.000 0.860 33 K HN -0.786 7.440 8.250 0.009 0.029 0.515 34 G N -0.466 108.330 108.800 -0.007 0.000 2.488 34 G HA2 0.205 nan 3.960 nan 0.000 0.318 34 G HA3 0.205 nan 3.960 nan 0.000 0.318 34 G C -1.933 172.956 174.900 -0.018 0.000 1.188 34 G CA -2.261 42.831 45.100 -0.012 0.000 0.944 34 G HN -0.638 7.454 8.290 -0.005 0.194 0.495 35 S N -1.852 113.834 115.700 -0.023 0.000 2.566 35 S HA -0.173 nan 4.470 nan 0.000 0.280 35 S C -0.259 174.320 174.600 -0.036 0.000 1.343 35 S CA 0.606 58.789 58.200 -0.028 0.000 1.036 35 S CB 0.807 63.989 63.200 -0.030 0.000 0.866 35 S HN 0.110 8.407 8.310 -0.022 0.000 0.526 36 T N 3.432 117.963 114.554 -0.038 0.000 2.882 36 T HA 0.359 nan 4.350 nan 0.000 0.287 36 T C -1.867 172.797 174.700 -0.060 0.000 0.992 36 T CA -0.712 61.360 62.100 -0.047 0.000 1.076 36 T CB 0.926 69.768 68.868 -0.043 0.000 0.961 36 T HN 0.168 8.387 8.240 -0.035 0.000 0.490 37 A N 5.565 128.341 122.820 -0.073 0.000 2.599 37 A HA 1.190 nan 4.320 nan 0.000 0.290 37 A C -3.030 174.495 177.584 -0.099 0.000 1.101 37 A CA -0.859 51.127 52.037 -0.084 0.000 0.674 37 A CB 3.295 22.245 19.000 -0.084 0.000 1.277 37 A HN 0.845 8.951 8.150 -0.073 0.000 0.419 38 L N -6.473 114.688 121.223 -0.103 0.000 2.828 38 L HA 0.978 nan 4.340 nan 0.000 0.264 38 L C -1.829 174.983 176.870 -0.096 0.000 1.106 38 L CA -1.277 53.494 54.840 -0.115 0.000 0.955 38 L CB 2.970 44.957 42.059 -0.120 0.000 1.558 38 L HN 0.913 9.084 8.230 -0.098 0.000 0.386 39 G N -4.888 103.856 108.800 -0.093 0.000 2.601 39 G HA2 0.800 nan 3.960 nan 0.000 0.291 39 G HA3 0.800 nan 3.960 nan 0.000 0.291 39 G C -3.368 171.508 174.900 -0.040 0.000 1.456 39 G CA 0.551 45.623 45.100 -0.046 0.000 0.804 39 G HN 0.469 8.685 8.290 -0.122 0.000 0.499 40 M N -4.522 115.096 119.600 0.030 0.000 2.490 40 M HA 0.604 nan 4.480 nan 0.000 0.286 40 M C -2.260 174.121 176.300 0.135 0.000 1.185 40 M CA -0.063 55.272 55.300 0.058 0.000 0.912 40 M CB 4.182 36.864 32.600 0.137 0.000 1.744 40 M HN 0.308 8.636 8.290 0.064 0.000 0.494 41 K N 0.352 120.809 120.400 0.095 0.000 2.202 41 K HA 0.607 nan 4.320 nan 0.000 0.264 41 K C -0.269 176.452 176.600 0.203 0.000 1.010 41 K CA 1.057 57.359 56.287 0.025 0.000 0.940 41 K CB 1.079 33.580 32.500 0.003 0.000 0.983 41 K HN 0.265 8.547 8.250 0.054 0.000 0.475 42 F N -2.539 117.466 119.950 0.091 0.000 3.305 42 F HA 0.532 nan 4.527 nan 0.000 0.330 42 F C 0.151 175.974 175.800 0.040 0.000 1.233 42 F CA -2.023 56.018 58.000 0.068 0.000 0.962 42 F CB 0.528 39.554 39.000 0.044 0.000 1.540 42 F HN 0.249 8.228 8.300 -0.535 0.000 0.524 43 A N 1.776 124.965 122.820 0.615 0.000 1.906 43 A HA -0.449 nan 4.320 nan 0.000 0.236 43 A C 0.338 177.995 177.584 0.121 0.000 1.793 43 A CA 2.925 55.174 52.037 0.353 0.000 0.813 43 A CB -0.678 18.580 19.000 0.429 0.000 0.841 43 A HN 0.205 8.712 8.150 0.754 0.096 0.491 44 N N -1.328 117.405 118.700 0.056 0.000 2.547 44 N HA 0.166 nan 4.740 nan 0.000 0.285 44 N C -1.783 173.585 175.510 -0.236 0.000 1.600 44 N CA -1.019 51.990 53.050 -0.069 0.000 0.872 44 N CB 1.053 39.555 38.487 0.025 0.000 1.412 44 N HN 0.087 8.612 8.380 0.243 0.000 0.489 45 G N -2.011 106.362 108.800 -0.711 0.000 2.570 45 G HA2 0.657 nan 3.960 nan 0.000 0.310 45 G HA3 0.657 nan 3.960 nan 0.000 0.310 45 G C -3.807 170.388 174.900 -1.176 0.000 1.266 45 G CA 0.338 44.952 45.100 -0.811 0.000 0.825 45 G HN -0.888 6.826 8.290 -0.959 0.000 0.483 46 V N -1.242 118.232 119.914 -0.734 0.000 3.012 46 V HA 0.996 nan 4.120 nan 0.000 0.307 46 V C -2.492 173.628 176.094 0.043 0.000 1.166 46 V CA -1.933 60.162 62.300 -0.341 0.000 0.974 46 V CB 3.749 35.485 31.823 -0.145 0.000 1.040 46 V HN 0.174 8.068 8.190 -0.494 0.000 0.428 47 L N 2.672 124.028 121.223 0.222 0.000 2.333 47 L HA 1.192 nan 4.340 nan 0.000 0.263 47 L C -2.596 174.340 176.870 0.109 0.000 1.014 47 L CA -1.734 53.234 54.840 0.214 0.000 0.820 47 L CB 3.838 46.017 42.059 0.201 0.000 1.352 47 L HN 0.157 8.515 8.230 0.214 0.000 0.421 48 L N 0.176 121.442 121.223 0.072 0.000 2.354 48 L HA 0.991 nan 4.340 nan 0.000 0.269 48 L C -2.161 174.664 176.870 -0.074 0.000 1.005 48 L CA -0.944 53.902 54.840 0.010 0.000 0.819 48 L CB 4.454 46.536 42.059 0.039 0.000 1.311 48 L HN 0.729 9.013 8.230 0.089 0.000 0.423 49 I N 3.680 124.195 120.570 -0.093 0.000 2.627 49 I HA 0.581 nan 4.170 nan 0.000 0.288 49 I C -3.169 172.886 176.117 -0.102 0.000 1.202 49 I CA -1.061 60.164 61.300 -0.125 0.000 1.050 49 I CB 3.814 41.715 38.000 -0.165 0.000 1.264 49 I HN 0.584 8.747 8.210 -0.079 0.000 0.429 50 S N 7.835 123.480 115.700 -0.091 0.000 2.536 50 S HA 0.602 nan 4.470 nan 0.000 0.298 50 S C -2.117 172.444 174.600 -0.065 0.000 1.083 50 S CA -2.113 56.042 58.200 -0.076 0.000 0.995 50 S CB 2.625 65.784 63.200 -0.068 0.000 1.058 50 S HN 0.956 9.210 8.310 -0.093 0.000 0.488 51 D N 4.709 125.075 120.400 -0.057 0.000 2.352 51 D HA 0.110 nan 4.640 nan 0.000 0.245 51 D C -1.346 174.933 176.300 -0.034 0.000 1.224 51 D CA -0.940 53.034 54.000 -0.044 0.000 0.879 51 D CB 0.785 41.561 40.800 -0.040 0.000 1.057 51 D HN 0.121 8.456 8.370 -0.058 0.000 0.491 52 K N 6.889 127.271 120.400 -0.029 0.000 2.183 52 K HA 0.018 nan 4.320 nan 0.000 0.272 52 K C -1.301 175.290 176.600 -0.015 0.000 1.113 52 K CA -0.621 55.653 56.287 -0.021 0.000 0.949 52 K CB 0.010 32.500 32.500 -0.017 0.000 1.365 52 K HN -0.366 7.867 8.250 -0.029 0.000 0.420 53 K N 5.314 125.705 120.400 -0.015 0.000 2.263 53 K HA 0.114 nan 4.320 nan 0.000 0.282 53 K C -0.946 175.648 176.600 -0.009 0.000 1.089 53 K CA -0.622 55.659 56.287 -0.011 0.000 0.907 53 K CB 0.773 33.266 32.500 -0.012 0.000 1.148 53 K HN -0.339 7.900 8.250 -0.018 0.000 0.470 54 V N 4.224 124.134 119.914 -0.006 0.000 2.713 54 V HA 0.191 nan 4.120 nan 0.000 0.307 54 V C -1.064 175.028 176.094 -0.003 0.000 1.052 54 V CA -0.861 61.437 62.300 -0.004 0.000 0.967 54 V CB 1.174 32.995 31.823 -0.002 0.000 1.019 54 V HN 0.251 8.438 8.190 -0.005 0.000 0.459 55 R N 4.204 124.702 120.500 -0.003 0.000 1.758 55 R HA 0.194 nan 4.340 nan 0.000 0.141 55 R C -0.205 176.094 176.300 -0.001 0.000 2.075 55 R CA 0.279 56.378 56.100 -0.002 0.000 1.687 55 R CB 0.533 30.831 30.300 -0.003 0.000 1.239 55 R HN 0.152 8.420 8.270 -0.003 0.000 0.477 56 S N -1.183 114.516 115.700 -0.001 0.000 2.580 56 S HA 0.083 nan 4.470 nan 0.000 0.266 56 S C 1.844 176.444 174.600 0.000 0.000 1.354 56 S CA -0.099 58.101 58.200 -0.001 0.000 1.008 56 S CB 0.661 63.860 63.200 -0.001 0.000 0.898 56 S HN -0.058 8.251 8.310 -0.002 0.000 0.555 57 R N 1.717 122.217 120.500 0.000 0.000 2.153 57 R HA -0.122 nan 4.340 nan 0.000 0.218 57 R C 0.832 177.132 176.300 0.001 0.000 1.072 57 R CA 1.868 57.969 56.100 0.001 0.000 0.990 57 R CB -0.121 30.180 30.300 0.001 0.000 0.889 57 R HN 0.529 8.799 8.270 0.000 0.000 0.452 58 L N -2.706 118.517 121.223 0.001 0.000 2.549 58 L HA -0.154 nan 4.340 nan 0.000 0.229 58 L C 0.116 176.986 176.870 0.000 0.000 1.158 58 L CA 0.639 55.479 54.840 0.000 0.000 0.842 58 L CB -0.476 41.583 42.059 0.000 0.000 0.952 58 L HN -0.295 7.899 8.230 0.000 0.036 0.452 59 I N -1.059 119.511 120.570 0.000 0.000 2.519 59 I HA -0.074 nan 4.170 nan 0.000 0.287 59 I C 1.058 177.175 176.117 0.001 0.000 1.047 59 I CA -0.971 60.329 61.300 -0.000 0.000 1.381 59 I CB 0.078 38.077 38.000 -0.001 0.000 1.417 59 I HN -0.963 7.169 8.210 0.000 0.078 0.540 60 E N 8.346 128.546 120.200 0.001 0.000 2.515 60 E HA -0.018 nan 4.350 nan 0.000 0.315 60 E C -0.178 176.422 176.600 0.001 0.000 1.523 60 E CA -0.830 55.571 56.400 0.001 0.000 1.704 60 E CB -1.921 27.779 29.700 0.001 0.000 1.395 60 E HN 0.472 8.832 8.360 0.000 0.000 0.490 61 Q N 1.349 121.150 119.800 0.002 0.000 2.547 61 Q HA -0.656 nan 4.340 nan 0.000 0.463 61 Q C 0.714 176.715 176.000 0.001 0.000 0.559 61 Q CA 2.306 58.110 55.803 0.002 0.000 0.977 61 Q CB -2.275 26.466 28.738 0.005 0.000 2.344 61 Q HN 0.238 8.414 8.270 0.002 0.095 1.049 62 N N 0.739 119.441 118.700 0.003 0.000 2.144 62 N HA -0.416 nan 4.740 nan 0.000 0.195 62 N C 2.086 177.595 175.510 -0.001 0.000 1.006 62 N CA 2.708 55.760 53.050 0.003 0.000 0.880 62 N CB -0.412 38.078 38.487 0.006 0.000 1.018 62 N HN 0.271 8.655 8.380 0.005 0.000 0.443 63 S N 0.419 116.119 115.700 -0.000 0.000 2.441 63 S HA -0.301 nan 4.470 nan 0.000 0.242 63 S C 1.213 175.811 174.600 -0.004 0.000 1.018 63 S CA 2.849 61.048 58.200 -0.002 0.000 0.988 63 S CB 0.029 63.228 63.200 -0.000 0.000 0.778 63 S HN -0.417 7.858 8.310 0.001 0.035 0.498 64 I N 1.413 121.980 120.570 -0.005 0.000 2.664 64 I HA -0.027 nan 4.170 nan 0.000 0.291 64 I C -2.185 173.924 176.117 -0.013 0.000 1.120 64 I CA -1.576 59.719 61.300 -0.008 0.000 1.503 64 I CB -0.502 37.493 38.000 -0.008 0.000 1.506 64 I HN -0.436 7.731 8.210 -0.004 0.041 0.621 65 E N 3.619 123.810 120.200 -0.014 0.000 2.324 65 E HA -0.121 nan 4.350 nan 0.000 0.271 65 E C -0.923 175.660 176.600 -0.029 0.000 1.028 65 E CA 0.222 56.609 56.400 -0.021 0.000 0.890 65 E CB 0.026 29.713 29.700 -0.022 0.000 1.004 65 E HN -0.564 7.707 8.360 -0.011 0.082 0.431 66 K N 3.801 124.179 120.400 -0.036 0.000 2.242 66 K HA 0.034 nan 4.320 nan 0.000 0.200 66 K C 0.223 176.788 176.600 -0.060 0.000 1.050 66 K CA 0.940 57.200 56.287 -0.045 0.000 0.981 66 K CB 1.311 33.783 32.500 -0.045 0.000 0.795 66 K HN 0.147 8.924 8.250 -0.034 -0.548 0.477 67 I N -0.004 120.527 120.570 -0.064 0.000 2.337 67 I HA -0.092 nan 4.170 nan 0.000 0.291 67 I C -0.763 175.299 176.117 -0.091 0.000 1.046 67 I CA -0.034 61.215 61.300 -0.086 0.000 1.324 67 I CB -0.167 37.779 38.000 -0.089 0.000 1.409 67 I HN -0.425 8.115 8.210 -0.055 -0.363 0.494 68 Q N 7.467 127.209 119.800 -0.095 0.000 2.345 68 Q HA 0.374 nan 4.340 nan 0.000 0.268 68 Q C -1.593 174.343 176.000 -0.107 0.000 1.054 68 Q CA -2.223 53.532 55.803 -0.081 0.000 0.835 68 Q CB 3.744 32.455 28.738 -0.044 0.000 1.339 68 Q HN 0.240 8.450 8.270 -0.099 0.000 0.447 69 L N 1.587 122.750 121.223 -0.100 0.000 2.312 69 L HA 0.371 nan 4.340 nan 0.000 0.281 69 L C 0.167 177.022 176.870 -0.024 0.000 1.070 69 L CA -0.202 54.575 54.840 -0.106 0.000 0.805 69 L CB 0.847 42.842 42.059 -0.107 0.000 1.174 69 L HN 0.523 8.708 8.230 -0.076 0.000 0.434 70 I N 2.445 123.023 120.570 0.013 0.000 3.081 70 I HA -0.065 nan 4.170 nan 0.000 0.274 70 I C -0.087 176.060 176.117 0.049 0.000 1.178 70 I CA 1.287 62.617 61.300 0.050 0.000 1.460 70 I CB 1.078 39.136 38.000 0.096 0.000 1.137 70 I HN 0.831 9.044 8.210 0.005 0.000 0.443 71 D N -2.149 118.294 120.400 0.072 0.000 2.720 71 D HA 0.047 nan 4.640 nan 0.000 0.239 71 D C -1.598 174.802 176.300 0.166 0.000 1.218 71 D CA -0.181 53.887 54.000 0.114 0.000 0.748 71 D CB 2.261 43.136 40.800 0.124 0.000 1.387 71 D HN -0.604 7.806 8.370 0.066 0.000 0.438 72 D N 1.498 122.009 120.400 0.185 0.000 2.369 72 D HA -0.310 nan 4.640 nan 0.000 0.213 72 D C 0.659 176.971 176.300 0.019 0.000 0.982 72 D CA 2.824 56.880 54.000 0.092 0.000 0.931 72 D CB -0.042 40.774 40.800 0.027 0.000 0.889 72 D HN 0.482 8.960 8.370 0.181 0.000 0.487 73 Y N -5.631 114.789 120.300 0.201 0.000 2.641 73 Y HA 0.170 nan 4.550 nan 0.000 0.248 73 Y C -1.748 174.334 175.900 0.304 0.000 1.170 73 Y CA -1.464 56.768 58.100 0.220 0.000 1.201 73 Y CB -0.062 38.456 38.460 0.097 0.000 1.232 73 Y HN -0.628 8.059 8.280 0.513 -0.099 0.537 74 V N -0.890 119.296 119.914 0.455 0.000 2.752 74 V HA 0.625 nan 4.120 nan 0.000 0.302 74 V C -2.824 173.376 176.094 0.176 0.000 1.133 74 V CA -1.306 61.221 62.300 0.379 0.000 0.919 74 V CB 3.502 35.469 31.823 0.240 0.000 1.026 74 V HN 0.104 8.401 8.190 0.362 0.111 0.429 75 A N 7.313 130.197 122.820 0.107 0.000 2.435 75 A HA 1.188 nan 4.320 nan 0.000 0.296 75 A C -2.945 174.669 177.584 0.049 0.000 1.147 75 A CA -2.400 49.559 52.037 -0.129 0.000 0.775 75 A CB 4.197 22.822 19.000 -0.624 0.000 1.340 75 A HN 0.887 9.237 8.150 0.333 0.000 0.427 76 A N -2.274 120.526 122.820 -0.034 0.000 2.594 76 A HA 0.925 nan 4.320 nan 0.000 0.295 76 A C -2.963 174.523 177.584 -0.163 0.000 1.071 76 A CA -0.815 51.146 52.037 -0.127 0.000 0.685 76 A CB 3.697 22.540 19.000 -0.262 0.000 1.285 76 A HN 0.419 8.522 8.150 -0.078 0.000 0.405 77 V N 0.299 120.092 119.914 -0.201 0.000 2.914 77 V HA 0.802 nan 4.120 nan 0.000 0.314 77 V C -2.504 173.483 176.094 -0.179 0.000 1.084 77 V CA -2.084 60.125 62.300 -0.152 0.000 0.963 77 V CB 4.023 35.777 31.823 -0.115 0.000 1.025 77 V HN 0.289 8.324 8.190 -0.258 0.000 0.432 78 T N 7.267 121.744 114.554 -0.128 0.000 2.901 78 T HA 0.729 nan 4.350 nan 0.000 0.293 78 T C -1.980 172.676 174.700 -0.074 0.000 1.084 78 T CA -1.636 60.396 62.100 -0.112 0.000 1.008 78 T CB 1.716 70.529 68.868 -0.091 0.000 1.170 78 T HN 0.163 8.342 8.240 -0.101 0.000 0.509 79 S N 2.664 118.329 115.700 -0.059 0.000 2.546 79 S HA 0.428 nan 4.470 nan 0.000 0.272 79 S C -1.521 173.067 174.600 -0.020 0.000 1.140 79 S CA -0.068 58.109 58.200 -0.039 0.000 0.920 79 S CB 1.987 65.161 63.200 -0.043 0.000 1.083 79 S HN 0.812 9.085 8.310 -0.062 0.000 0.476 80 G N 3.764 112.557 108.800 -0.010 0.000 2.250 80 G HA2 -0.075 nan 3.960 nan 0.000 0.252 80 G HA3 -0.075 nan 3.960 nan 0.000 0.252 80 G C -2.178 172.725 174.900 0.004 0.000 1.325 80 G CA -0.322 44.779 45.100 0.003 0.000 1.091 80 G HN 0.025 8.307 8.290 -0.014 0.000 0.476 81 L N 2.878 124.107 121.223 0.011 0.000 2.597 81 L HA 0.003 nan 4.340 nan 0.000 0.271 81 L C 1.406 178.282 176.870 0.009 0.000 1.157 81 L CA 0.450 55.294 54.840 0.007 0.000 0.928 81 L CB -1.605 40.456 42.059 0.004 0.000 1.216 81 L HN 0.264 8.505 8.230 0.018 0.000 0.481 82 V N 9.039 128.955 119.914 0.003 0.000 2.252 82 V HA -0.454 nan 4.120 nan 0.000 0.249 82 V C 1.314 177.415 176.094 0.012 0.000 1.056 82 V CA 4.008 66.311 62.300 0.004 0.000 1.022 82 V CB -0.134 31.689 31.823 -0.001 0.000 0.641 82 V HN 0.613 8.803 8.190 0.000 0.000 0.445 83 A N -2.315 120.511 122.820 0.009 0.000 1.883 83 A HA -0.308 nan 4.320 nan 0.000 0.217 83 A C 1.817 179.419 177.584 0.031 0.000 1.186 83 A CA 3.371 55.416 52.037 0.014 0.000 0.624 83 A CB -0.923 18.078 19.000 0.001 0.000 0.822 83 A HN 0.344 8.496 8.150 0.004 0.000 0.444 84 D N -0.571 119.848 120.400 0.032 0.000 2.117 84 D HA -0.313 nan 4.640 nan 0.000 0.197 84 D C 2.003 178.382 176.300 0.131 0.000 0.987 84 D CA 2.914 56.968 54.000 0.089 0.000 0.829 84 D CB -0.607 40.238 40.800 0.074 0.000 0.961 84 D HN -0.319 8.060 8.370 0.013 0.000 0.460 85 A N -0.142 122.720 122.820 0.070 0.000 1.865 85 A HA -0.314 nan 4.320 nan 0.000 0.217 85 A C 1.807 179.419 177.584 0.047 0.000 1.191 85 A CA 3.136 55.199 52.037 0.044 0.000 0.623 85 A CB -0.594 18.412 19.000 0.010 0.000 0.826 85 A HN 0.152 8.332 8.150 0.049 0.000 0.444 86 R N -1.456 119.070 120.500 0.044 0.000 2.103 86 R HA -0.366 nan 4.340 nan 0.000 0.234 86 R C 1.866 178.208 176.300 0.070 0.000 1.132 86 R CA 3.455 59.582 56.100 0.045 0.000 0.925 86 R CB 0.054 30.375 30.300 0.035 0.000 0.842 86 R HN -0.325 7.967 8.270 0.037 0.000 0.430 87 V N 0.019 119.985 119.914 0.087 0.000 2.324 87 V HA -0.354 nan 4.120 nan 0.000 0.250 87 V C 1.812 177.987 176.094 0.135 0.000 1.060 87 V CA 3.613 65.982 62.300 0.116 0.000 1.042 87 V CB -0.682 31.220 31.823 0.131 0.000 0.650 87 V HN -0.517 7.721 8.190 0.080 0.000 0.450 88 L N -1.299 119.988 121.223 0.107 0.000 2.046 88 L HA -0.335 nan 4.340 nan 0.000 0.208 88 L C 1.851 178.812 176.870 0.152 0.000 1.077 88 L CA 3.350 58.217 54.840 0.045 0.000 0.747 88 L CB -0.398 41.631 42.059 -0.050 0.000 0.896 88 L HN -0.455 7.846 8.230 0.118 -0.000 0.432 89 V N 0.574 120.559 119.914 0.119 0.000 2.261 89 V HA -0.579 nan 4.120 nan 0.000 0.246 89 V C 2.084 178.252 176.094 0.123 0.000 1.047 89 V CA 4.854 67.230 62.300 0.126 0.000 1.015 89 V CB -1.080 30.784 31.823 0.068 0.000 0.642 89 V HN 0.446 8.602 8.190 0.088 0.086 0.446 90 D N 0.001 120.463 120.400 0.104 0.000 2.123 90 D HA -0.338 nan 4.640 nan 0.000 0.196 90 D C 2.006 178.355 176.300 0.083 0.000 0.992 90 D CA 3.205 57.253 54.000 0.080 0.000 0.833 90 D CB -0.495 40.349 40.800 0.074 0.000 0.954 90 D HN -0.078 8.352 8.370 0.099 0.000 0.455 91 F N 0.776 120.733 119.950 0.012 0.000 2.065 91 F HA -0.491 nan 4.527 nan 0.000 0.298 91 F C 0.775 176.571 175.800 -0.008 0.000 1.112 91 F CA 3.587 61.585 58.000 -0.003 0.000 1.212 91 F CB -0.103 38.879 39.000 -0.030 0.000 0.975 91 F HN -0.105 8.358 8.300 0.268 -0.002 0.476 92 A N -1.431 121.426 122.820 0.062 0.000 1.948 92 A HA -0.425 nan 4.320 nan 0.000 0.220 92 A C 2.253 179.759 177.584 -0.129 0.000 1.177 92 A CA 3.177 55.187 52.037 -0.044 0.000 0.636 92 A CB -0.970 18.126 19.000 0.160 0.000 0.815 92 A HN 0.008 8.325 8.150 0.280 0.000 0.449 93 R N -1.127 119.334 120.500 -0.064 0.000 2.070 93 R HA -0.309 nan 4.340 nan 0.000 0.232 93 R C 2.331 178.565 176.300 -0.110 0.000 1.138 93 R CA 3.480 59.545 56.100 -0.057 0.000 0.936 93 R CB 0.110 30.401 30.300 -0.015 0.000 0.839 93 R HN -0.232 7.938 8.270 -0.004 0.098 0.429 94 I N -2.860 117.623 120.570 -0.144 0.000 2.286 94 I HA -0.457 nan 4.170 nan 0.000 0.248 94 I C 1.378 177.362 176.117 -0.221 0.000 1.115 94 I CA 3.897 65.105 61.300 -0.152 0.000 1.392 94 I CB -0.453 37.466 38.000 -0.134 0.000 1.065 94 I HN -0.032 8.098 8.210 -0.133 0.000 0.418 95 S N 0.543 116.013 115.700 -0.384 0.000 2.383 95 S HA -0.456 nan 4.470 nan 0.000 0.229 95 S C 2.000 176.469 174.600 -0.219 0.000 1.030 95 S CA 3.439 61.400 58.200 -0.399 0.000 1.002 95 S CB -0.263 62.541 63.200 -0.660 0.000 0.829 95 S HN 0.144 8.153 8.310 -0.501 0.001 0.467 96 A N 1.142 123.856 122.820 -0.176 0.000 1.877 96 A HA -0.269 nan 4.320 nan 0.000 0.216 96 A C 2.276 179.817 177.584 -0.072 0.000 1.186 96 A CA 3.115 55.089 52.037 -0.105 0.000 0.620 96 A CB -0.948 18.010 19.000 -0.070 0.000 0.822 96 A HN -0.187 7.749 8.150 -0.196 0.096 0.443 97 Q N -1.854 117.904 119.800 -0.071 0.000 2.096 97 Q HA -0.407 nan 4.340 nan 0.000 0.204 97 Q C 2.750 178.719 176.000 -0.052 0.000 0.982 97 Q CA 2.537 58.310 55.803 -0.050 0.000 0.850 97 Q CB -0.848 27.862 28.738 -0.048 0.000 0.901 97 Q HN -0.345 7.873 8.270 -0.086 0.000 0.422 98 Q N -0.537 119.219 119.800 -0.074 0.000 2.029 98 Q HA -0.454 nan 4.340 nan 0.000 0.209 98 Q C 2.088 178.064 176.000 -0.039 0.000 0.999 98 Q CA 3.447 59.209 55.803 -0.068 0.000 0.857 98 Q CB -0.405 28.281 28.738 -0.086 0.000 0.926 98 Q HN 0.178 8.386 8.270 -0.099 0.003 0.415 99 E N -0.643 119.554 120.200 -0.007 0.000 2.085 99 E HA -0.393 nan 4.350 nan 0.000 0.194 99 E C 2.303 178.953 176.600 0.084 0.000 0.994 99 E CA 2.973 59.428 56.400 0.093 0.000 0.801 99 E CB -0.275 29.478 29.700 0.089 0.000 0.743 99 E HN -0.638 7.700 8.360 -0.036 0.000 0.453 100 K N -1.171 119.242 120.400 0.022 0.000 2.063 100 K HA -0.331 nan 4.320 nan 0.000 0.208 100 K C 2.902 179.502 176.600 -0.001 0.000 1.048 100 K CA 3.184 59.478 56.287 0.013 0.000 0.928 100 K CB -0.044 32.452 32.500 -0.007 0.000 0.713 100 K HN -0.549 7.632 8.250 -0.001 0.068 0.442 101 V N -1.504 118.395 119.914 -0.026 0.000 2.667 101 V HA -0.228 nan 4.120 nan 0.000 0.252 101 V C 1.499 177.544 176.094 -0.081 0.000 1.065 101 V CA 2.759 65.032 62.300 -0.045 0.000 1.083 101 V CB -0.360 31.434 31.823 -0.047 0.000 0.692 101 V HN 0.288 8.461 8.190 -0.028 0.000 0.468 102 T N -0.687 113.788 114.554 -0.131 0.000 2.953 102 T HA -0.069 nan 4.350 nan 0.000 0.247 102 T C 1.102 175.611 174.700 -0.317 0.000 1.029 102 T CA 1.838 63.774 62.100 -0.273 0.000 1.144 102 T CB 0.475 69.077 68.868 -0.443 0.000 0.870 102 T HN -0.254 7.926 8.240 -0.099 0.000 0.446 103 Y N -0.267 120.011 120.300 -0.036 0.000 2.490 103 Y HA 0.155 nan 4.550 nan 0.000 0.285 103 Y C 1.240 177.118 175.900 -0.036 0.000 1.117 103 Y CA 0.774 58.853 58.100 -0.035 0.000 1.262 103 Y CB 0.619 39.055 38.460 -0.040 0.000 1.043 103 Y HN 0.185 8.438 8.280 -0.045 0.000 0.553 104 G N -2.492 106.356 108.800 0.080 0.000 2.176 104 G HA2 -0.409 nan 3.960 nan 0.000 0.253 104 G HA3 -0.409 nan 3.960 nan 0.000 0.253 104 G C -0.614 174.302 174.900 0.027 0.000 0.979 104 G CA -0.002 45.120 45.100 0.036 0.000 0.641 104 G HN -0.237 7.961 8.290 0.052 0.123 0.530 105 S N -1.614 114.114 115.700 0.047 0.000 2.602 105 S HA 0.017 nan 4.470 nan 0.000 0.301 105 S C -1.717 172.876 174.600 -0.012 0.000 1.091 105 S CA -0.109 58.088 58.200 -0.005 0.000 0.895 105 S CB 1.383 64.567 63.200 -0.027 0.000 1.090 105 S HN -0.460 7.848 8.310 0.108 0.067 0.449 106 L N 8.603 129.800 121.223 -0.043 0.000 2.404 106 L HA 0.185 nan 4.340 nan 0.000 0.277 106 L C -1.399 175.422 176.870 -0.081 0.000 1.184 106 L CA -0.423 54.384 54.840 -0.055 0.000 1.013 106 L CB -1.193 40.835 42.059 -0.052 0.000 1.318 106 L HN 0.240 8.435 8.230 -0.058 0.000 0.435 107 V N 6.630 126.486 119.914 -0.097 0.000 2.307 107 V HA -0.080 nan 4.120 nan 0.000 0.245 107 V C -1.119 174.922 176.094 -0.088 0.000 1.045 107 V CA 2.122 64.362 62.300 -0.100 0.000 1.024 107 V CB 0.556 32.304 31.823 -0.126 0.000 0.651 107 V HN -0.165 8.075 8.190 -0.106 -0.113 0.449 108 N N -3.293 115.345 118.700 -0.104 0.000 2.483 108 N HA 0.224 nan 4.740 nan 0.000 0.267 108 N C 0.662 176.104 175.510 -0.113 0.000 0.998 108 N CA -1.488 51.509 53.050 -0.088 0.000 0.918 108 N CB 1.048 39.480 38.487 -0.092 0.000 1.215 108 N HN -0.699 7.604 8.380 -0.127 0.000 0.500 109 I N 6.876 127.392 120.570 -0.090 0.000 2.454 109 I HA -0.458 nan 4.170 nan 0.000 0.254 109 I C 0.225 176.149 176.117 -0.321 0.000 1.156 109 I CA 2.625 63.843 61.300 -0.137 0.000 1.433 109 I CB 0.317 38.303 38.000 -0.023 0.000 1.082 109 I HN 0.069 8.518 8.210 -0.041 -0.263 0.432 110 E N 0.105 120.084 120.200 -0.369 0.000 2.130 110 E HA -0.507 nan 4.350 nan 0.000 0.196 110 E C 1.901 178.237 176.600 -0.440 0.000 0.998 110 E CA 3.594 59.602 56.400 -0.655 0.000 0.806 110 E CB -0.503 29.004 29.700 -0.321 0.000 0.738 110 E HN 0.475 9.016 8.360 -0.195 -0.298 0.459 111 N N -0.794 117.741 118.700 -0.275 0.000 2.142 111 N HA -0.243 nan 4.740 nan 0.000 0.186 111 N C 2.139 177.516 175.510 -0.222 0.000 1.023 111 N CA 3.077 56.005 53.050 -0.204 0.000 0.852 111 N CB 0.125 38.523 38.487 -0.150 0.000 0.998 111 N HN -0.592 7.627 8.380 -0.233 0.021 0.424 112 L N -0.040 121.022 121.223 -0.268 0.000 1.989 112 L HA -0.255 nan 4.340 nan 0.000 0.211 112 L C 1.454 178.080 176.870 -0.406 0.000 1.071 112 L CA 3.154 57.814 54.840 -0.300 0.000 0.749 112 L CB -0.385 41.483 42.059 -0.318 0.000 0.890 112 L HN -0.621 7.363 8.230 -0.265 0.087 0.431 113 V N -1.265 118.305 119.914 -0.574 0.000 2.407 113 V HA -0.518 nan 4.120 nan 0.000 0.248 113 V C 1.592 177.531 176.094 -0.257 0.000 1.055 113 V CA 3.960 65.897 62.300 -0.604 0.000 1.049 113 V CB -0.781 30.714 31.823 -0.546 0.000 0.662 113 V HN -0.542 7.303 8.190 -0.574 0.000 0.455 114 K N -0.373 119.892 120.400 -0.226 0.000 2.032 114 K HA -0.437 nan 4.320 nan 0.000 0.209 114 K C 1.835 178.405 176.600 -0.049 0.000 1.048 114 K CA 4.118 60.339 56.287 -0.109 0.000 0.927 114 K CB -0.406 32.031 32.500 -0.105 0.000 0.712 114 K HN -0.224 7.778 8.250 -0.303 0.066 0.441 115 R N -0.879 119.593 120.500 -0.045 0.000 2.091 115 R HA -0.279 nan 4.340 nan 0.000 0.238 115 R C 2.252 178.647 176.300 0.158 0.000 1.136 115 R CA 3.357 59.493 56.100 0.060 0.000 0.959 115 R CB 0.000 30.337 30.300 0.061 0.000 0.856 115 R HN -0.107 8.102 8.270 -0.101 0.000 0.437 116 V N -1.040 118.962 119.914 0.147 0.000 2.515 116 V HA -0.278 nan 4.120 nan 0.000 0.250 116 V C 1.169 177.246 176.094 -0.029 0.000 1.058 116 V CA 2.867 65.262 62.300 0.158 0.000 1.064 116 V CB -0.639 31.302 31.823 0.196 0.000 0.675 116 V HN -0.423 7.782 8.190 0.024 0.000 0.461 117 A N -0.176 122.647 122.820 0.005 0.000 1.877 117 A HA -0.356 nan 4.320 nan 0.000 0.216 117 A C 1.758 179.336 177.584 -0.010 0.000 1.186 117 A CA 3.650 55.691 52.037 0.007 0.000 0.620 117 A CB -0.829 18.190 19.000 0.031 0.000 0.822 117 A HN 0.470 8.537 8.150 0.003 0.085 0.443 118 D N -1.495 118.907 120.400 0.003 0.000 2.144 118 D HA -0.285 nan 4.640 nan 0.000 0.199 118 D C 2.575 178.878 176.300 0.006 0.000 0.984 118 D CA 3.232 57.245 54.000 0.022 0.000 0.834 118 D CB -0.692 40.130 40.800 0.038 0.000 0.955 118 D HN -0.035 8.341 8.370 0.009 0.000 0.465 119 Q N -0.109 119.635 119.800 -0.092 0.000 2.045 119 Q HA -0.326 nan 4.340 nan 0.000 0.206 119 Q C 2.490 178.431 176.000 -0.098 0.000 0.991 119 Q CA 2.913 58.583 55.803 -0.221 0.000 0.851 119 Q CB -0.227 28.075 28.738 -0.727 0.000 0.911 119 Q HN -0.489 7.642 8.270 -0.090 0.084 0.418 120 M N -1.492 117.989 119.600 -0.199 0.000 2.117 120 M HA -0.362 nan 4.480 nan 0.000 0.262 120 M C 2.513 178.884 176.300 0.118 0.000 1.065 120 M CA 3.663 58.896 55.300 -0.111 0.000 1.114 120 M CB -0.136 32.376 32.600 -0.147 0.000 1.361 120 M HN -0.396 7.748 8.290 -0.245 0.000 0.408 121 Q N -1.037 118.816 119.800 0.088 0.000 2.170 121 Q HA -0.299 nan 4.340 nan 0.000 0.203 121 Q C 2.939 179.034 176.000 0.159 0.000 0.976 121 Q CA 3.078 58.943 55.803 0.104 0.000 0.858 121 Q CB -0.457 28.323 28.738 0.070 0.000 0.907 121 Q HN 0.133 8.257 8.270 0.039 0.169 0.433 122 Q N -0.276 119.662 119.800 0.231 0.000 2.084 122 Q HA -0.303 nan 4.340 nan 0.000 0.202 122 Q C 2.016 178.175 176.000 0.264 0.000 0.978 122 Q CA 3.303 59.278 55.803 0.286 0.000 0.844 122 Q CB -0.030 28.845 28.738 0.228 0.000 0.898 122 Q HN -0.116 8.261 8.270 0.206 0.017 0.426 123 Y N -4.352 116.037 120.300 0.149 0.000 2.632 123 Y HA -0.088 nan 4.550 nan 0.000 0.301 123 Y C 1.025 176.961 175.900 0.060 0.000 1.172 123 Y CA 1.256 59.432 58.100 0.127 0.000 1.328 123 Y CB -1.061 37.497 38.460 0.163 0.000 1.016 123 Y HN -0.630 8.121 8.280 0.785 0.000 0.529 124 T N -1.042 113.606 114.554 0.157 0.000 3.043 124 T HA -0.044 nan 4.350 nan 0.000 0.263 124 T C 0.301 174.958 174.700 -0.071 0.000 1.094 124 T CA 2.396 64.515 62.100 0.032 0.000 1.127 124 T CB 0.065 68.940 68.868 0.012 0.000 0.905 124 T HN -0.430 7.714 8.240 0.184 0.207 0.490 125 Q N -3.172 116.571 119.800 -0.096 0.000 2.254 125 Q HA 0.062 nan 4.340 nan 0.000 0.259 125 Q C 1.595 177.409 176.000 -0.310 0.000 0.815 125 Q CA 0.390 56.050 55.803 -0.238 0.000 0.961 125 Q CB 1.885 30.435 28.738 -0.312 0.000 1.140 125 Q HN -0.432 7.691 8.270 -0.026 0.130 0.502 126 Y N 3.437 123.677 120.300 -0.100 0.000 3.180 126 Y HA -0.333 nan 4.550 nan 0.000 0.386 126 Y C 0.692 176.526 175.900 -0.111 0.000 1.054 126 Y CA 0.499 58.528 58.100 -0.118 0.000 2.020 126 Y CB -2.480 35.878 38.460 -0.171 0.000 2.171 126 Y HN -0.296 7.970 8.280 -0.023 0.000 0.415 127 G N 2.342 111.122 108.800 -0.033 0.000 2.685 127 G HA2 -0.460 nan 3.960 nan 0.000 0.329 127 G HA3 -0.460 nan 3.960 nan 0.000 0.329 127 G C 0.531 175.426 174.900 -0.008 0.000 1.271 127 G CA -0.233 44.855 45.100 -0.019 0.000 1.003 127 G HN 0.240 8.383 8.290 -0.104 0.085 0.549 128 G N 0.706 109.505 108.800 -0.002 0.000 2.641 128 G HA2 -0.107 nan 3.960 nan 0.000 0.278 128 G HA3 -0.107 nan 3.960 nan 0.000 0.278 128 G C -1.433 173.464 174.900 -0.005 0.000 0.655 128 G CA 0.493 45.591 45.100 -0.003 0.000 2.105 128 G HN 0.010 8.302 8.290 0.004 0.000 0.558 129 V N 2.108 122.027 119.914 0.009 0.000 2.871 129 V HA 0.052 nan 4.120 nan 0.000 0.283 129 V C -2.336 173.812 176.094 0.091 0.000 1.422 129 V CA -0.423 61.903 62.300 0.044 0.000 0.943 129 V CB 3.189 35.010 31.823 -0.002 0.000 1.125 129 V HN -0.384 7.769 8.190 0.011 0.044 0.440 130 R N 6.453 126.995 120.500 0.071 0.000 2.442 130 R HA 0.395 nan 4.340 nan 0.000 0.291 130 R C -1.902 174.425 176.300 0.044 0.000 1.069 130 R CA -1.245 54.880 56.100 0.043 0.000 1.022 130 R CB 0.637 30.935 30.300 -0.004 0.000 0.976 130 R HN 0.176 8.477 8.270 0.050 0.000 0.443 131 P HA -0.065 nan 4.420 nan 0.000 0.270 131 P C -1.893 175.387 177.300 -0.033 0.000 1.223 131 P CA -0.118 63.033 63.100 0.086 0.000 0.785 131 P CB 0.593 32.349 31.700 0.093 0.000 0.923 132 Y N -0.308 119.945 120.300 -0.078 0.000 2.584 132 Y HA -0.125 nan 4.550 nan 0.000 0.351 132 Y C 1.018 176.892 175.900 -0.043 0.000 1.030 132 Y CA 0.958 58.995 58.100 -0.105 0.000 1.332 132 Y CB -0.432 37.925 38.460 -0.171 0.000 1.148 132 Y HN 0.232 8.677 8.280 0.274 0.000 0.528 133 G N 5.199 114.038 108.800 0.065 0.000 3.213 133 G HA2 -0.038 nan 3.960 nan 0.000 0.263 133 G HA3 -0.038 nan 3.960 nan 0.000 0.263 133 G C -2.716 172.219 174.900 0.058 0.000 0.829 133 G CA 0.028 45.162 45.100 0.058 0.000 1.983 133 G HN 0.420 8.963 8.290 0.005 -0.251 0.616 134 V N 0.928 120.884 119.914 0.070 0.000 3.098 134 V HA 0.708 nan 4.120 nan 0.000 0.294 134 V C -2.729 173.380 176.094 0.024 0.000 1.351 134 V CA -1.294 61.031 62.300 0.042 0.000 0.999 134 V CB 3.380 35.232 31.823 0.048 0.000 1.104 134 V HN -0.394 7.800 8.190 0.088 0.049 0.438 135 S N 3.683 119.381 115.700 -0.003 0.000 2.599 135 S HA 1.049 nan 4.470 nan 0.000 0.294 135 S C -2.114 172.446 174.600 -0.067 0.000 1.094 135 S CA -1.849 56.341 58.200 -0.016 0.000 0.931 135 S CB 3.573 66.767 63.200 -0.009 0.000 1.093 135 S HN 0.501 8.805 8.310 -0.010 0.000 0.488 136 L N -3.484 117.674 121.223 -0.108 0.000 2.671 136 L HA 0.990 nan 4.340 nan 0.000 0.259 136 L C -2.166 174.522 176.870 -0.304 0.000 1.021 136 L CA -0.446 54.253 54.840 -0.236 0.000 0.871 136 L CB 3.218 45.071 42.059 -0.344 0.000 1.472 136 L HN 0.747 8.938 8.230 -0.064 0.000 0.410 137 I N -6.896 113.445 120.570 -0.382 0.000 2.545 137 I HA 0.811 nan 4.170 nan 0.000 0.292 137 I C -1.758 174.113 176.117 -0.410 0.000 1.040 137 I CA -1.961 59.172 61.300 -0.279 0.000 1.068 137 I CB 3.233 41.161 38.000 -0.120 0.000 1.251 137 I HN 0.642 8.632 8.210 -0.367 0.000 0.424 138 F N 4.670 124.697 119.950 0.129 0.000 2.469 138 F HA 0.841 nan 4.527 nan 0.000 0.332 138 F C -1.569 174.350 175.800 0.199 0.000 1.103 138 F CA -2.003 56.081 58.000 0.140 0.000 0.979 138 F CB 2.922 41.998 39.000 0.127 0.000 1.137 138 F HN 0.684 9.021 8.300 0.237 0.105 0.463 139 A N 1.292 124.327 122.820 0.358 0.000 2.549 139 A HA 0.925 nan 4.320 nan 0.000 0.297 139 A C -1.630 176.165 177.584 0.351 0.000 1.061 139 A CA -0.885 51.335 52.037 0.306 0.000 0.690 139 A CB 3.381 22.513 19.000 0.220 0.000 1.287 139 A HN 0.815 9.171 8.150 0.343 0.000 0.402 140 G N -0.049 108.901 108.800 0.250 0.000 2.313 140 G HA2 0.245 nan 3.960 nan 0.000 0.296 140 G HA3 0.245 nan 3.960 nan 0.000 0.296 140 G C -3.294 171.667 174.900 0.103 0.000 1.356 140 G CA 0.816 46.038 45.100 0.203 0.000 0.833 140 G HN 0.540 8.950 8.290 0.200 0.000 0.552 141 I N 0.286 120.902 120.570 0.076 0.000 2.404 141 I HA 0.785 nan 4.170 nan 0.000 0.293 141 I C -2.364 173.803 176.117 0.082 0.000 0.992 141 I CA -3.204 58.129 61.300 0.054 0.000 1.149 141 I CB 1.876 39.880 38.000 0.007 0.000 1.315 141 I HN -0.418 7.858 8.210 0.111 0.000 0.446 142 D N 7.717 128.149 120.400 0.053 0.000 2.666 142 D HA 0.357 nan 4.640 nan 0.000 0.252 142 D C -0.009 176.288 176.300 -0.003 0.000 1.143 142 D CA -1.094 52.918 54.000 0.020 0.000 1.096 142 D CB 1.298 42.111 40.800 0.021 0.000 1.260 142 D HN 0.520 8.823 8.370 0.053 0.099 0.633 143 Q N -1.000 118.785 119.800 -0.025 0.000 2.181 143 Q HA -0.250 nan 4.340 nan 0.000 0.205 143 Q C 1.504 177.496 176.000 -0.014 0.000 0.980 143 Q CA 2.574 58.360 55.803 -0.029 0.000 0.862 143 Q CB -0.063 28.649 28.738 -0.043 0.000 0.905 143 Q HN -0.096 8.153 8.270 -0.035 0.000 0.429 144 I N -4.302 116.268 120.570 -0.001 0.000 2.406 144 I HA -0.141 nan 4.170 nan 0.000 0.249 144 I C 0.568 176.689 176.117 0.007 0.000 1.122 144 I CA 0.929 62.233 61.300 0.007 0.000 1.431 144 I CB 0.822 38.837 38.000 0.025 0.000 1.087 144 I HN -0.074 8.409 8.210 0.002 -0.272 0.424 145 G N -3.283 105.524 108.800 0.012 0.000 2.302 145 G HA2 -0.094 nan 3.960 nan 0.000 0.264 145 G HA3 -0.094 nan 3.960 nan 0.000 0.264 145 G C -3.376 171.527 174.900 0.004 0.000 1.335 145 G CA -0.234 44.866 45.100 0.000 0.000 0.982 145 G HN -0.465 8.000 8.290 0.019 -0.163 0.473 146 P HA 0.270 nan 4.420 nan 0.000 0.271 146 P C -1.859 175.440 177.300 -0.001 0.000 1.220 146 P CA 0.249 63.321 63.100 -0.048 0.000 0.768 146 P CB 0.192 31.810 31.700 -0.137 0.000 0.848 147 R N 0.729 121.266 120.500 0.061 0.000 2.686 147 R HA 0.664 nan 4.340 nan 0.000 0.283 147 R C -2.152 174.234 176.300 0.142 0.000 0.978 147 R CA -1.431 54.745 56.100 0.125 0.000 0.897 147 R CB 4.193 34.705 30.300 0.353 0.000 1.192 147 R HN 1.003 9.205 8.270 0.067 0.109 0.457 148 L N 2.244 123.440 121.223 -0.046 0.000 2.441 148 L HA 0.695 nan 4.340 nan 0.000 0.270 148 L C -2.401 174.364 176.870 -0.176 0.000 0.973 148 L CA -0.467 54.380 54.840 0.012 0.000 0.842 148 L CB 3.176 45.223 42.059 -0.021 0.000 1.239 148 L HN 0.016 8.217 8.230 -0.296 -0.149 0.406 149 F N 5.652 125.728 119.950 0.210 0.000 2.576 149 F HA 0.829 nan 4.527 nan 0.000 0.313 149 F C -2.044 173.903 175.800 0.244 0.000 1.078 149 F CA -1.574 56.582 58.000 0.260 0.000 0.921 149 F CB 4.328 43.475 39.000 0.245 0.000 1.232 149 F HN 1.046 9.645 8.300 0.498 0.000 0.459 150 D N 0.031 120.699 120.400 0.447 0.000 2.423 150 D HA 0.704 nan 4.640 nan 0.000 0.235 150 D C -2.255 174.206 176.300 0.268 0.000 1.011 150 D CA -2.274 51.874 54.000 0.248 0.000 0.963 150 D CB 3.596 44.471 40.800 0.124 0.000 1.349 150 D HN 0.345 9.035 8.370 0.535 0.000 0.508 151 C N -0.399 118.995 119.300 0.156 0.000 2.752 151 C HA 0.590 nan 4.460 nan 0.000 0.360 151 C C -1.998 173.040 174.990 0.081 0.000 1.081 151 C CA -1.131 57.978 59.018 0.152 0.000 1.272 151 C CB 2.769 30.640 27.740 0.218 0.000 1.754 151 C HN 0.433 8.706 8.230 0.072 0.000 0.483 152 D N 6.652 127.099 120.400 0.079 0.000 2.487 152 D HA 0.557 nan 4.640 nan 0.000 0.262 152 D C -1.161 175.170 176.300 0.052 0.000 1.130 152 D CA -2.577 51.457 54.000 0.057 0.000 1.038 152 D CB -0.598 40.238 40.800 0.060 0.000 1.142 152 D HN -0.069 8.358 8.370 0.096 0.000 0.575 153 P HA -0.127 nan 4.420 nan 0.000 0.220 153 P C -0.667 176.670 177.300 0.061 0.000 1.148 153 P CA 2.174 65.312 63.100 0.064 0.000 0.803 153 P CB -0.138 31.603 31.700 0.069 0.000 0.782 154 A N -5.898 116.952 122.820 0.050 0.000 2.235 154 A HA -0.096 nan 4.320 nan 0.000 0.208 154 A C 0.653 178.264 177.584 0.046 0.000 1.172 154 A CA 0.262 52.324 52.037 0.042 0.000 0.786 154 A CB -0.937 18.082 19.000 0.032 0.000 0.804 154 A HN -0.310 7.915 8.150 0.050 -0.045 0.479 155 G N -2.778 106.052 108.800 0.050 0.000 2.159 155 G HA2 -0.360 nan 3.960 nan 0.000 0.256 155 G HA3 -0.360 nan 3.960 nan 0.000 0.256 155 G C -0.246 174.689 174.900 0.059 0.000 0.977 155 G CA 0.075 45.204 45.100 0.048 0.000 0.652 155 G HN -0.224 7.973 8.290 0.051 0.123 0.531 156 T N 2.478 117.071 114.554 0.066 0.000 2.884 156 T HA 0.084 nan 4.350 nan 0.000 0.298 156 T C -1.349 173.416 174.700 0.108 0.000 0.998 156 T CA 1.418 63.564 62.100 0.075 0.000 1.124 156 T CB 0.888 69.797 68.868 0.068 0.000 0.931 156 T HN 0.031 8.565 8.240 0.062 -0.256 0.531 157 I N 3.897 124.538 120.570 0.118 0.000 2.647 157 I HA 0.578 nan 4.170 nan 0.000 0.295 157 I C -2.373 173.846 176.117 0.170 0.000 1.078 157 I CA -2.088 59.319 61.300 0.178 0.000 1.048 157 I CB 3.263 41.361 38.000 0.163 0.000 1.239 157 I HN 0.100 8.366 8.210 0.093 0.000 0.421 158 N N 6.673 125.505 118.700 0.221 0.000 2.405 158 N HA 0.234 nan 4.740 nan 0.000 0.274 158 N C -2.767 172.718 175.510 -0.041 0.000 1.170 158 N CA -0.466 52.596 53.050 0.020 0.000 0.848 158 N CB 3.973 42.330 38.487 -0.216 0.000 1.629 158 N HN 0.016 8.695 8.380 0.324 -0.105 0.481 159 E N 1.579 121.590 120.200 -0.315 0.000 2.231 159 E HA 0.537 nan 4.350 nan 0.000 0.277 159 E C -1.347 174.931 176.600 -0.537 0.000 0.999 159 E CA -0.876 55.148 56.400 -0.626 0.000 0.827 159 E CB 1.567 30.775 29.700 -0.820 0.000 1.101 159 E HN 0.083 8.278 8.360 -0.275 0.000 0.393 160 Y N 5.153 125.258 120.300 -0.325 0.000 2.662 160 Y HA 0.194 nan 4.550 nan 0.000 0.335 160 Y C -1.193 174.576 175.900 -0.217 0.000 1.066 160 Y CA -1.199 56.770 58.100 -0.218 0.000 1.116 160 Y CB 2.128 40.483 38.460 -0.174 0.000 1.308 160 Y HN 0.185 8.378 8.280 -0.144 0.000 0.502 161 K N -1.394 118.993 120.400 -0.021 0.000 2.308 161 K HA -0.006 nan 4.320 nan 0.000 0.197 161 K C -1.379 175.054 176.600 -0.278 0.000 1.049 161 K CA 0.065 56.273 56.287 -0.131 0.000 0.991 161 K CB 1.189 33.596 32.500 -0.154 0.000 0.836 161 K HN 0.264 8.533 8.250 0.031 0.000 0.500 162 A N -5.512 117.142 122.820 -0.277 0.000 2.590 162 A HA 0.411 nan 4.320 nan 0.000 0.296 162 A C -1.892 175.532 177.584 -0.267 0.000 1.050 162 A CA -0.175 51.673 52.037 -0.316 0.000 0.697 162 A CB 1.966 20.604 19.000 -0.604 0.000 1.277 162 A HN -0.750 7.324 8.150 -0.126 0.000 0.411 163 T N -0.768 113.609 114.554 -0.294 0.000 2.700 163 T HA 0.279 nan 4.350 nan 0.000 0.307 163 T C -2.954 171.574 174.700 -0.288 0.000 1.580 163 T CA 0.152 62.007 62.100 -0.410 0.000 0.992 163 T CB 2.046 70.334 68.868 -0.966 0.000 1.577 163 T HN 0.837 8.941 8.240 -0.227 0.000 0.496 164 A N 0.766 123.428 122.820 -0.263 0.000 2.552 164 A HA 1.082 nan 4.320 nan 0.000 0.288 164 A C -2.751 174.736 177.584 -0.162 0.000 1.193 164 A CA -1.509 50.422 52.037 -0.177 0.000 0.713 164 A CB 3.036 21.960 19.000 -0.126 0.000 1.305 164 A HN 0.090 8.057 8.150 -0.304 0.000 0.424 165 I N -2.413 118.087 120.570 -0.115 0.000 3.099 165 I HA 0.252 nan 4.170 nan 0.000 0.308 165 I C -1.695 174.383 176.117 -0.065 0.000 1.405 165 I CA -1.388 59.859 61.300 -0.089 0.000 0.953 165 I CB 4.078 42.020 38.000 -0.097 0.000 1.324 165 I HN 0.777 8.923 8.210 -0.106 0.000 0.495 166 G N 2.356 111.128 108.800 -0.046 0.000 2.466 166 G HA2 -0.379 nan 3.960 nan 0.000 0.218 166 G HA3 -0.379 nan 3.960 nan 0.000 0.218 166 G C 0.124 175.010 174.900 -0.024 0.000 1.237 166 G CA 0.347 45.426 45.100 -0.035 0.000 0.954 166 G HN -0.320 7.946 8.290 -0.040 0.000 0.580 167 S N 3.539 119.227 115.700 -0.021 0.000 2.349 167 S HA -0.156 nan 4.470 nan 0.000 0.216 167 S C 2.536 177.129 174.600 -0.011 0.000 1.033 167 S CA 2.709 60.901 58.200 -0.013 0.000 1.021 167 S CB -0.089 63.104 63.200 -0.012 0.000 0.968 167 S HN 0.151 8.343 8.310 -0.024 0.103 0.426 168 G N 0.019 108.810 108.800 -0.016 0.000 3.340 168 G HA2 0.009 nan 3.960 nan 0.000 0.240 168 G HA3 0.009 nan 3.960 nan 0.000 0.240 168 G C -0.576 174.315 174.900 -0.016 0.000 1.327 168 G CA -0.608 44.485 45.100 -0.012 0.000 1.170 168 G HN 0.400 8.677 8.290 -0.022 0.000 0.520 169 K N 1.852 122.240 120.400 -0.020 0.000 1.977 169 K HA -0.414 nan 4.320 nan 0.000 0.218 169 K C 0.913 177.507 176.600 -0.011 0.000 1.051 169 K CA 3.956 60.226 56.287 -0.027 0.000 0.953 169 K CB -0.163 32.320 32.500 -0.028 0.000 0.727 169 K HN -0.456 7.682 8.250 -0.017 0.102 0.445 170 D N -1.149 119.253 120.400 0.004 0.000 2.157 170 D HA -0.387 nan 4.640 nan 0.000 0.191 170 D C 1.901 178.219 176.300 0.030 0.000 1.004 170 D CA 3.449 57.459 54.000 0.018 0.000 0.854 170 D CB -0.928 39.885 40.800 0.021 0.000 0.936 170 D HN 0.329 8.701 8.370 0.003 0.000 0.446 171 A N -0.464 122.375 122.820 0.031 0.000 1.829 171 A HA -0.205 nan 4.320 nan 0.000 0.216 171 A C 2.127 179.758 177.584 0.079 0.000 1.207 171 A CA 2.908 54.977 52.037 0.053 0.000 0.622 171 A CB -0.905 18.122 19.000 0.045 0.000 0.846 171 A HN -0.186 7.969 8.150 0.021 0.008 0.447 172 V N -0.575 119.365 119.914 0.043 0.000 2.380 172 V HA -0.399 nan 4.120 nan 0.000 0.251 172 V C 1.563 177.689 176.094 0.054 0.000 1.063 172 V CA 3.617 65.932 62.300 0.026 0.000 1.055 172 V CB -0.515 31.272 31.823 -0.061 0.000 0.657 172 V HN -0.420 7.779 8.190 0.016 0.000 0.455 173 V N -1.187 118.742 119.914 0.024 0.000 2.392 173 V HA -0.491 nan 4.120 nan 0.000 0.249 173 V C 1.427 177.566 176.094 0.075 0.000 1.059 173 V CA 4.554 66.866 62.300 0.020 0.000 1.051 173 V CB -0.917 30.903 31.823 -0.006 0.000 0.658 173 V HN 0.626 8.811 8.190 0.009 0.010 0.455 174 S N 1.235 116.991 115.700 0.094 0.000 2.355 174 S HA -0.291 nan 4.470 nan 0.000 0.222 174 S C 1.637 176.334 174.600 0.162 0.000 1.031 174 S CA 3.977 62.237 58.200 0.101 0.000 0.993 174 S CB -0.352 62.894 63.200 0.076 0.000 0.859 174 S HN -0.362 7.898 8.310 0.081 0.098 0.453 175 F N 3.099 123.061 119.950 0.020 0.000 2.063 175 F HA -0.400 nan 4.527 nan 0.000 0.298 175 F C 1.080 176.911 175.800 0.051 0.000 1.109 175 F CA 3.093 61.111 58.000 0.030 0.000 1.212 175 F CB -0.016 38.998 39.000 0.024 0.000 0.973 175 F HN -0.448 8.022 8.300 0.282 0.000 0.480 176 L N -2.306 119.195 121.223 0.463 0.000 2.017 176 L HA -0.419 nan 4.340 nan 0.000 0.208 176 L C 2.322 179.347 176.870 0.259 0.000 1.073 176 L CA 2.558 57.610 54.840 0.354 0.000 0.745 176 L CB -1.733 40.421 42.059 0.158 0.000 0.894 176 L HN 0.044 8.480 8.230 0.343 0.000 0.432 177 E N -0.735 119.562 120.200 0.162 0.000 2.253 177 E HA -0.357 nan 4.350 nan 0.000 0.202 177 E C 1.843 178.509 176.600 0.111 0.000 1.014 177 E CA 2.793 59.260 56.400 0.113 0.000 0.823 177 E CB -0.182 29.566 29.700 0.079 0.000 0.736 177 E HN -0.170 8.114 8.360 0.147 0.164 0.478 178 R N -1.950 118.613 120.500 0.105 0.000 2.064 178 R HA 0.028 nan 4.340 nan 0.000 0.210 178 R C 1.991 178.327 176.300 0.060 0.000 1.221 178 R CA 1.489 57.617 56.100 0.046 0.000 1.055 178 R CB 1.282 31.562 30.300 -0.033 0.000 0.946 178 R HN -0.312 7.878 8.270 0.130 0.159 0.459 179 E N -1.312 118.932 120.200 0.074 0.000 2.368 179 E HA -0.036 nan 4.350 nan 0.000 0.188 179 E C -1.031 175.693 176.600 0.206 0.000 1.061 179 E CA -0.342 56.117 56.400 0.099 0.000 0.933 179 E CB 0.319 30.030 29.700 0.018 0.000 1.091 179 E HN -0.073 8.339 8.360 0.087 0.000 0.458 180 Y N 2.237 122.612 120.300 0.124 0.000 2.402 180 Y HA -0.187 nan 4.550 nan 0.000 0.333 180 Y C -1.335 174.613 175.900 0.080 0.000 1.076 180 Y CA 0.816 58.982 58.100 0.111 0.000 1.299 180 Y CB 0.426 38.943 38.460 0.094 0.000 1.197 180 Y HN -0.349 8.053 8.280 0.314 0.066 0.517 181 K N 9.243 129.226 120.400 -0.694 0.000 2.316 181 K HA 0.156 nan 4.320 nan 0.000 0.267 181 K C 0.341 176.476 176.600 -0.774 0.000 1.025 181 K CA -2.031 53.944 56.287 -0.519 0.000 0.896 181 K CB 1.061 33.415 32.500 -0.244 0.000 1.124 181 K HN 0.268 8.133 8.250 -0.641 0.000 0.451 182 E N 7.044 126.964 120.200 -0.466 0.000 2.124 182 E HA -0.470 nan 4.350 nan 0.000 0.244 182 E C 0.669 177.209 176.600 -0.100 0.000 1.019 182 E CA 2.945 59.230 56.400 -0.192 0.000 0.941 182 E CB 0.150 29.834 29.700 -0.027 0.000 0.851 182 E HN 0.647 8.832 8.360 -0.291 0.000 0.537 183 N N -0.883 117.793 118.700 -0.040 0.000 2.758 183 N HA -0.048 nan 4.740 nan 0.000 0.293 183 N C -0.983 174.552 175.510 0.042 0.000 1.273 183 N CA -0.423 52.646 53.050 0.031 0.000 1.022 183 N CB 0.043 38.553 38.487 0.039 0.000 1.334 183 N HN 0.012 8.365 8.380 -0.046 0.000 0.519 184 L N 3.393 124.620 121.223 0.006 0.000 2.534 184 L HA 0.088 nan 4.340 nan 0.000 0.271 184 L C -1.840 175.060 176.870 0.051 0.000 1.178 184 L CA -1.706 53.136 54.840 0.003 0.000 0.907 184 L CB 0.278 42.306 42.059 -0.052 0.000 1.164 184 L HN -0.585 7.532 8.230 -0.057 0.079 0.482 185 P HA -0.029 nan 4.420 nan 0.000 0.268 185 P C 0.419 177.595 177.300 -0.207 0.000 1.204 185 P CA -0.049 63.038 63.100 -0.022 0.000 0.768 185 P CB 0.632 32.330 31.700 -0.003 0.000 0.842 186 E N 7.184 127.099 120.200 -0.475 0.000 2.241 186 E HA -0.552 nan 4.350 nan 0.000 0.244 186 E C 1.810 178.191 176.600 -0.366 0.000 1.070 186 E CA 4.708 60.626 56.400 -0.804 0.000 0.998 186 E CB 0.036 29.397 29.700 -0.565 0.000 0.879 186 E HN 0.390 8.558 8.360 -0.320 0.000 0.501 187 K N -2.183 118.149 120.400 -0.113 0.000 2.059 187 K HA -0.369 nan 4.320 nan 0.000 0.212 187 K C 2.534 179.183 176.600 0.081 0.000 1.050 187 K CA 3.380 59.725 56.287 0.096 0.000 0.927 187 K CB -0.444 32.139 32.500 0.139 0.000 0.714 187 K HN 0.056 8.249 8.250 -0.095 0.000 0.447 188 E N -1.800 118.400 120.200 0.001 0.000 2.107 188 E HA -0.274 nan 4.350 nan 0.000 0.191 188 E C 2.134 178.718 176.600 -0.028 0.000 0.982 188 E CA 2.644 59.050 56.400 0.009 0.000 0.809 188 E CB -0.179 29.519 29.700 -0.003 0.000 0.756 188 E HN -0.238 8.096 8.360 -0.035 0.005 0.459 189 A N 0.356 123.112 122.820 -0.106 0.000 1.865 189 A HA -0.211 nan 4.320 nan 0.000 0.217 189 A C 2.046 179.562 177.584 -0.113 0.000 1.191 189 A CA 3.307 55.283 52.037 -0.102 0.000 0.623 189 A CB -0.735 18.151 19.000 -0.189 0.000 0.826 189 A HN -0.034 7.842 8.150 -0.156 0.180 0.444 190 V N -2.907 116.880 119.914 -0.213 0.000 2.469 190 V HA -0.463 nan 4.120 nan 0.000 0.251 190 V C 1.463 177.462 176.094 -0.159 0.000 1.064 190 V CA 3.976 66.105 62.300 -0.285 0.000 1.066 190 V CB -0.668 30.809 31.823 -0.576 0.000 0.667 190 V HN 0.587 8.510 8.190 -0.267 0.107 0.461 191 T N 3.992 118.537 114.554 -0.016 0.000 2.668 191 T HA -0.275 nan 4.350 nan 0.000 0.262 191 T C 1.565 176.273 174.700 0.013 0.000 1.045 191 T CA 4.935 67.079 62.100 0.073 0.000 1.152 191 T CB -0.622 68.324 68.868 0.130 0.000 0.864 191 T HN -0.551 7.585 8.240 -0.002 0.103 0.419 192 L N 1.012 122.244 121.223 0.015 0.000 2.089 192 L HA -0.389 nan 4.340 nan 0.000 0.213 192 L C 1.682 178.487 176.870 -0.109 0.000 1.079 192 L CA 3.018 57.874 54.840 0.026 0.000 0.758 192 L CB -0.662 41.439 42.059 0.070 0.000 0.891 192 L HN 0.318 8.559 8.230 0.017 0.000 0.433 193 G N -1.522 107.215 108.800 -0.106 0.000 2.434 193 G HA2 -0.373 nan 3.960 nan 0.000 0.214 193 G HA3 -0.373 nan 3.960 nan 0.000 0.214 193 G C 0.570 175.341 174.900 -0.214 0.000 1.202 193 G CA 1.927 46.926 45.100 -0.168 0.000 0.788 193 G HN -0.060 8.185 8.290 -0.067 0.005 0.539 194 I N 2.253 122.731 120.570 -0.153 0.000 2.335 194 I HA -0.519 nan 4.170 nan 0.000 0.251 194 I C 1.135 177.175 176.117 -0.128 0.000 1.129 194 I CA 2.992 64.219 61.300 -0.121 0.000 1.402 194 I CB -0.104 37.861 38.000 -0.058 0.000 1.069 194 I HN -0.014 8.115 8.210 -0.134 0.000 0.424 195 K N -0.013 120.302 120.400 -0.141 0.000 2.001 195 K HA -0.389 nan 4.320 nan 0.000 0.208 195 K C 1.707 178.086 176.600 -0.369 0.000 1.048 195 K CA 3.821 60.036 56.287 -0.119 0.000 0.932 195 K CB -0.132 32.374 32.500 0.010 0.000 0.715 195 K HN 0.093 8.259 8.250 -0.117 0.013 0.437 196 A N -0.954 121.339 122.820 -0.879 0.000 1.908 196 A HA -0.249 nan 4.320 nan 0.000 0.218 196 A C 2.319 179.609 177.584 -0.491 0.000 1.181 196 A CA 2.968 54.202 52.037 -1.340 0.000 0.627 196 A CB -0.820 17.442 19.000 -1.230 0.000 0.818 196 A HN -0.210 7.432 8.150 -0.750 0.058 0.445 197 L N -1.739 119.299 121.223 -0.309 0.000 2.017 197 L HA -0.339 nan 4.340 nan 0.000 0.208 197 L C 1.372 178.178 176.870 -0.107 0.000 1.073 197 L CA 2.820 57.559 54.840 -0.167 0.000 0.745 197 L CB -0.422 41.556 42.059 -0.134 0.000 0.894 197 L HN 0.428 8.350 8.230 -0.327 0.112 0.432 198 K N -1.417 118.924 120.400 -0.098 0.000 1.971 198 K HA -0.533 nan 4.320 nan 0.000 0.221 198 K C 2.216 178.817 176.600 0.002 0.000 1.050 198 K CA 3.838 60.105 56.287 -0.034 0.000 0.967 198 K CB -0.166 32.328 32.500 -0.011 0.000 0.733 198 K HN 0.220 8.211 8.250 -0.131 0.179 0.445 199 S N -1.542 114.185 115.700 0.044 0.000 2.406 199 S HA -0.388 nan 4.470 nan 0.000 0.242 199 S C 1.772 176.420 174.600 0.079 0.000 1.079 199 S CA 3.104 61.376 58.200 0.119 0.000 1.133 199 S CB -0.670 62.718 63.200 0.313 0.000 1.005 199 S HN -0.293 8.034 8.310 0.028 0.000 0.443 200 S N 2.164 117.895 115.700 0.052 0.000 2.523 200 S HA -0.289 nan 4.470 nan 0.000 0.226 200 S C 1.746 176.357 174.600 0.018 0.000 1.062 200 S CA 2.576 60.796 58.200 0.033 0.000 1.207 200 S CB 0.166 63.365 63.200 -0.002 0.000 1.151 200 S HN -0.670 7.657 8.310 0.026 -0.001 0.408 201 L N -0.725 120.498 121.223 -0.001 0.000 2.362 201 L HA -0.055 nan 4.340 nan 0.000 0.219 201 L C 2.100 178.972 176.870 0.004 0.000 1.134 201 L CA 1.367 56.206 54.840 -0.002 0.000 0.807 201 L CB -0.097 41.954 42.059 -0.014 0.000 0.927 201 L HN -0.614 7.608 8.230 -0.014 0.000 0.447 202 E N -0.886 119.319 120.200 0.009 0.000 2.780 202 E HA -0.135 nan 4.350 nan 0.000 0.234 202 E C 1.113 177.724 176.600 0.018 0.000 1.425 202 E CA -0.097 56.311 56.400 0.013 0.000 1.481 202 E CB -2.338 27.372 29.700 0.017 0.000 1.357 202 E HN -0.002 8.319 8.360 0.009 0.044 0.431 203 E N 0.410 120.619 120.200 0.015 0.000 2.158 203 E HA -0.089 nan 4.350 nan 0.000 0.191 203 E C 0.854 177.461 176.600 0.011 0.000 0.982 203 E CA 1.199 57.608 56.400 0.015 0.000 0.823 203 E CB 0.121 29.828 29.700 0.013 0.000 0.766 203 E HN 0.174 8.421 8.360 0.012 0.120 0.468 204 G N -0.660 108.145 108.800 0.009 0.000 3.496 204 G HA2 0.045 nan 3.960 nan 0.000 0.273 204 G HA3 0.045 nan 3.960 nan 0.000 0.273 204 G C -0.846 174.059 174.900 0.007 0.000 1.279 204 G CA -0.933 44.171 45.100 0.007 0.000 1.041 204 G HN -0.515 7.764 8.290 0.008 0.016 0.539 205 E N -0.413 119.793 120.200 0.010 0.000 4.100 205 E HA -0.636 nan 4.350 nan 0.000 0.204 205 E C -0.882 175.724 176.600 0.010 0.000 1.271 205 E CA 2.247 58.654 56.400 0.011 0.000 2.192 205 E CB -1.296 28.410 29.700 0.010 0.000 1.879 205 E HN -0.416 7.853 8.360 0.012 0.098 0.291 206 E N 1.201 121.406 120.200 0.008 0.000 2.498 206 E HA -0.194 nan 4.350 nan 0.000 0.252 206 E C 0.131 176.733 176.600 0.004 0.000 1.025 206 E CA 0.059 56.464 56.400 0.007 0.000 0.938 206 E CB 0.304 30.008 29.700 0.006 0.000 0.947 206 E HN -0.244 8.085 8.360 0.007 0.035 0.478 207 L N 6.845 128.071 121.223 0.005 0.000 2.376 207 L HA -0.208 nan 4.340 nan 0.000 0.219 207 L C -0.755 176.114 176.870 -0.001 0.000 1.133 207 L CA 1.135 55.975 54.840 -0.000 0.000 0.816 207 L CB -0.251 41.809 42.059 0.002 0.000 0.933 207 L HN 0.193 8.428 8.230 0.008 0.000 0.449 208 K N -3.809 116.593 120.400 0.003 0.000 1.860 208 K HA -0.351 nan 4.320 nan 0.000 0.320 208 K C -1.656 174.948 176.600 0.006 0.000 1.716 208 K CA 0.936 57.225 56.287 0.003 0.000 0.609 208 K CB -0.681 31.818 32.500 -0.001 0.000 0.915 208 K HN -0.670 7.536 8.250 0.006 0.047 0.766 209 A N 0.555 123.377 122.820 0.004 0.000 2.277 209 A HA 0.458 nan 4.320 nan 0.000 0.318 209 A C -2.696 174.886 177.584 -0.003 0.000 1.339 209 A CA -2.477 49.565 52.037 0.008 0.000 0.875 209 A CB 0.576 19.583 19.000 0.012 0.000 1.158 209 A HN 0.104 8.254 8.150 0.001 0.000 0.514 210 P HA 0.183 nan 4.420 nan 0.000 0.278 210 P C -1.816 175.464 177.300 -0.033 0.000 1.238 210 P CA -0.703 62.378 63.100 -0.031 0.000 0.794 210 P CB 0.789 32.462 31.700 -0.046 0.000 0.955 211 E N 2.483 122.654 120.200 -0.049 0.000 2.133 211 E HA 0.351 nan 4.350 nan 0.000 0.274 211 E C -1.752 174.794 176.600 -0.090 0.000 0.930 211 E CA -1.290 55.082 56.400 -0.046 0.000 0.770 211 E CB 2.717 32.394 29.700 -0.039 0.000 1.104 211 E HN 0.612 8.938 8.360 -0.056 0.000 0.403 212 I N 4.223 124.726 120.570 -0.111 0.000 2.686 212 I HA 0.779 nan 4.170 nan 0.000 0.295 212 I C -2.920 173.093 176.117 -0.173 0.000 1.114 212 I CA -2.231 58.928 61.300 -0.235 0.000 1.038 212 I CB 3.852 41.559 38.000 -0.488 0.000 1.238 212 I HN 0.356 8.533 8.210 -0.055 0.000 0.420 213 A N 6.006 128.752 122.820 -0.123 0.000 2.549 213 A HA 0.921 nan 4.320 nan 0.000 0.297 213 A C -2.896 174.811 177.584 0.205 0.000 1.061 213 A CA -0.778 51.329 52.037 0.118 0.000 0.690 213 A CB 3.546 22.620 19.000 0.123 0.000 1.287 213 A HN 0.684 8.746 8.150 -0.147 0.000 0.402 214 S N 0.132 116.049 115.700 0.362 0.000 2.541 214 S HA 1.018 nan 4.470 nan 0.000 0.271 214 S C -1.961 172.699 174.600 0.100 0.000 1.133 214 S CA -1.060 57.307 58.200 0.278 0.000 0.876 214 S CB 3.422 66.808 63.200 0.310 0.000 1.105 214 S HN 0.953 9.533 8.310 0.450 0.000 0.470 215 I N -0.100 120.343 120.570 -0.212 0.000 2.828 215 I HA 0.523 nan 4.170 nan 0.000 0.302 215 I C -3.012 172.995 176.117 -0.183 0.000 1.101 215 I CA -1.935 59.128 61.300 -0.395 0.000 1.031 215 I CB 3.599 40.948 38.000 -1.085 0.000 1.231 215 I HN 0.425 8.541 8.210 -0.157 0.000 0.427 216 T N 5.677 120.166 114.554 -0.107 0.000 2.906 216 T HA 0.531 nan 4.350 nan 0.000 0.295 216 T C -1.610 173.057 174.700 -0.054 0.000 1.061 216 T CA -2.222 59.844 62.100 -0.057 0.000 1.000 216 T CB 2.608 71.519 68.868 0.073 0.000 1.103 216 T HN 0.134 8.306 8.240 -0.113 0.000 0.486 217 V N 4.920 124.805 119.914 -0.048 0.000 2.720 217 V HA -0.154 nan 4.120 nan 0.000 0.307 217 V C 0.644 176.752 176.094 0.024 0.000 1.071 217 V CA 1.906 64.201 62.300 -0.008 0.000 1.199 217 V CB -0.093 31.722 31.823 -0.014 0.000 0.900 217 V HN 0.625 8.662 8.190 -0.074 0.109 0.494 218 G N 6.049 114.883 108.800 0.057 0.000 2.232 218 G HA2 -0.224 nan 3.960 nan 0.000 0.226 218 G HA3 -0.224 nan 3.960 nan 0.000 0.226 218 G C -1.564 173.391 174.900 0.092 0.000 0.996 218 G CA -0.266 44.875 45.100 0.068 0.000 0.626 218 G HN 0.460 8.796 8.290 0.077 0.000 0.509 219 N N 0.358 119.100 118.700 0.070 0.000 2.972 219 N HA 0.228 nan 4.740 nan 0.000 0.262 219 N C -1.417 173.991 175.510 -0.169 0.000 1.478 219 N CA -1.025 52.033 53.050 0.014 0.000 0.841 219 N CB 1.884 40.365 38.487 -0.010 0.000 1.512 219 N HN -0.182 8.159 8.380 0.043 0.065 0.548 220 K N -1.393 118.818 120.400 -0.315 0.000 2.138 220 K HA 0.068 nan 4.320 nan 0.000 0.251 220 K C 0.173 176.645 176.600 -0.214 0.000 1.015 220 K CA -0.166 55.806 56.287 -0.525 0.000 0.917 220 K CB 0.708 32.963 32.500 -0.410 0.000 1.021 220 K HN 0.057 8.196 8.250 -0.185 0.000 0.485 221 Y N -0.111 120.051 120.300 -0.230 0.000 2.550 221 Y HA -0.222 nan 4.550 nan 0.000 0.343 221 Y C -0.088 175.792 175.900 -0.035 0.000 1.245 221 Y CA 2.154 60.207 58.100 -0.078 0.000 1.462 221 Y CB 0.776 39.208 38.460 -0.047 0.000 1.340 221 Y HN -0.405 7.836 8.280 -0.066 0.000 0.604 222 R N 2.822 123.493 120.500 0.285 0.000 2.532 222 R HA 0.398 nan 4.340 nan 0.000 0.297 222 R C -1.945 174.520 176.300 0.275 0.000 0.984 222 R CA -1.335 54.880 56.100 0.192 0.000 0.884 222 R CB 3.288 33.654 30.300 0.110 0.000 1.182 222 R HN 0.297 8.783 8.270 0.359 0.000 0.442 223 I N 6.249 126.932 120.570 0.188 0.000 2.359 223 I HA 0.205 nan 4.170 nan 0.000 0.294 223 I C -0.429 175.831 176.117 0.238 0.000 0.987 223 I CA -1.214 60.210 61.300 0.207 0.000 1.225 223 I CB 1.203 39.262 38.000 0.098 0.000 1.366 223 I HN 0.269 8.552 8.210 0.122 0.000 0.466 224 Y N 7.596 127.906 120.300 0.017 0.000 2.425 224 Y HA -0.218 nan 4.550 nan 0.000 0.331 224 Y C 0.085 175.998 175.900 0.022 0.000 1.157 224 Y CA -0.017 58.092 58.100 0.015 0.000 1.372 224 Y CB 0.345 38.796 38.460 -0.015 0.000 1.253 224 Y HN 0.207 8.782 8.280 0.491 0.000 0.536 225 D N 2.930 123.395 120.400 0.108 0.000 2.313 225 D HA -0.010 nan 4.640 nan 0.000 0.247 225 D C 0.695 177.055 176.300 0.099 0.000 1.094 225 D CA -0.760 53.287 54.000 0.077 0.000 0.925 225 D CB 1.709 42.528 40.800 0.033 0.000 1.188 225 D HN 0.045 8.432 8.370 0.027 0.000 0.430 226 Q N 2.971 122.814 119.800 0.073 0.000 2.165 226 Q HA -0.507 nan 4.340 nan 0.000 0.215 226 Q C 1.728 177.776 176.000 0.078 0.000 1.010 226 Q CA 3.880 59.724 55.803 0.068 0.000 0.896 226 Q CB -0.009 28.755 28.738 0.043 0.000 0.956 226 Q HN 0.679 8.983 8.270 0.057 0.000 0.413 227 E N -2.265 117.975 120.200 0.066 0.000 2.047 227 E HA -0.281 nan 4.350 nan 0.000 0.191 227 E C 2.037 178.697 176.600 0.099 0.000 0.987 227 E CA 2.588 59.025 56.400 0.061 0.000 0.799 227 E CB -0.596 29.125 29.700 0.034 0.000 0.752 227 E HN -0.188 8.291 8.360 0.053 -0.087 0.449 228 E N -0.062 120.213 120.200 0.124 0.000 2.085 228 E HA -0.323 nan 4.350 nan 0.000 0.194 228 E C 2.357 179.223 176.600 0.443 0.000 0.994 228 E CA 2.773 59.304 56.400 0.219 0.000 0.801 228 E CB 0.157 29.932 29.700 0.124 0.000 0.743 228 E HN -0.718 7.843 8.360 0.095 -0.144 0.453 229 V N 0.154 120.285 119.914 0.362 0.000 2.358 229 V HA -0.355 nan 4.120 nan 0.000 0.246 229 V C 1.329 177.607 176.094 0.305 0.000 1.047 229 V CA 3.723 66.233 62.300 0.351 0.000 1.035 229 V CB -0.282 31.644 31.823 0.173 0.000 0.658 229 V HN -0.026 8.323 8.190 0.264 0.000 0.452 230 K N -0.478 120.032 120.400 0.183 0.000 2.281 230 K HA -0.364 nan 4.320 nan 0.000 0.203 230 K C 1.696 178.350 176.600 0.090 0.000 1.046 230 K CA 2.730 59.085 56.287 0.113 0.000 0.938 230 K CB -0.325 32.215 32.500 0.068 0.000 0.737 230 K HN -0.337 8.009 8.250 0.159 0.000 0.458 231 K N -2.019 118.436 120.400 0.092 0.000 2.057 231 K HA -0.202 nan 4.320 nan 0.000 0.206 231 K C 1.625 178.112 176.600 -0.188 0.000 1.050 231 K CA 2.695 58.926 56.287 -0.094 0.000 0.935 231 K CB 0.316 32.688 32.500 -0.214 0.000 0.715 231 K HN -0.494 7.702 8.250 0.166 0.153 0.439 232 F N -2.939 117.031 119.950 0.033 0.000 2.512 232 F HA -0.130 nan 4.527 nan 0.000 0.296 232 F C 0.998 176.801 175.800 0.005 0.000 1.110 232 F CA 0.705 58.716 58.000 0.019 0.000 1.446 232 F CB 0.414 39.426 39.000 0.019 0.000 1.092 232 F HN -0.520 7.961 8.300 0.473 0.102 0.554 233 L N 0.000 121.334 121.223 0.185 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.900 54.840 0.100 0.000 0.813 233 L CB 0.000 42.108 42.059 0.081 0.000 0.961 233 L HN 0.000 8.234 8.230 0.218 0.128 0.502