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 1tdc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVA 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 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 L N 1.672 122.947 121.223 0.086 0.000 1.961 2 L HA -0.170 4.171 4.340 0.001 0.000 0.210 2 L C 1.966 178.923 176.870 0.146 0.000 1.072 2 L CA 2.406 57.320 54.840 0.123 0.000 0.749 2 L CB -0.335 41.823 42.059 0.165 0.000 0.889 2 L HN 0.691 nan 8.230 nan 0.000 0.432 3 E N -0.802 119.508 120.200 0.184 0.000 2.512 3 E HA -0.244 4.107 4.350 0.001 0.000 0.195 3 E C 1.685 178.378 176.600 0.156 0.000 1.083 3 E CA 0.277 56.828 56.400 0.251 0.000 0.873 3 E CB -0.063 29.794 29.700 0.262 0.000 0.897 3 E HN 0.446 nan 8.360 nan 0.000 0.514 4 Q N 1.922 121.758 119.800 0.059 0.000 2.170 4 Q HA -0.066 4.274 4.340 0.001 0.000 0.203 4 Q C -0.643 175.345 176.000 -0.019 0.000 0.976 4 Q CA 1.489 57.308 55.803 0.025 0.000 0.858 4 Q CB -0.846 27.892 28.738 -0.001 0.000 0.907 4 Q HN 0.312 nan 8.270 nan 0.000 0.433 5 P HA -0.194 nan 4.420 nan 0.000 0.218 5 P C 0.803 178.093 177.300 -0.018 0.000 1.148 5 P CA 1.194 64.203 63.100 -0.151 0.000 0.822 5 P CB -0.248 31.206 31.700 -0.411 0.000 0.784 6 Y N 1.099 121.407 120.300 0.013 0.000 2.130 6 Y HA -0.092 4.458 4.550 0.001 0.000 0.287 6 Y C 2.254 178.179 175.900 0.041 0.000 1.124 6 Y CA 1.259 59.424 58.100 0.108 0.000 1.118 6 Y CB -1.249 37.336 38.460 0.208 0.000 0.994 6 Y HN -0.306 nan 8.280 nan 0.000 0.497 7 L N 0.970 122.149 121.223 -0.074 0.000 2.261 7 L HA -0.214 4.126 4.340 0.001 0.000 0.216 7 L C 1.879 178.615 176.870 -0.223 0.000 1.114 7 L CA 1.742 56.451 54.840 -0.218 0.000 0.777 7 L CB -0.621 41.422 42.059 -0.027 0.000 0.910 7 L HN 0.358 nan 8.230 nan 0.000 0.440 8 D N -0.919 119.386 120.400 -0.158 0.000 2.194 8 D HA -0.121 4.519 4.640 0.001 0.000 0.204 8 D C 2.210 178.385 176.300 -0.209 0.000 0.964 8 D CA 0.577 54.490 54.000 -0.146 0.000 0.846 8 D CB 0.116 40.863 40.800 -0.088 0.000 0.962 8 D HN 0.295 nan 8.370 nan 0.000 0.490 9 L N 1.188 122.263 121.223 -0.247 0.000 2.079 9 L HA -0.167 4.173 4.340 0.001 0.000 0.210 9 L C 2.227 178.851 176.870 -0.410 0.000 1.081 9 L CA 1.331 55.950 54.840 -0.368 0.000 0.752 9 L CB -0.203 41.646 42.059 -0.350 0.000 0.896 9 L HN -0.085 nan 8.230 nan 0.000 0.433 10 A N 0.047 122.610 122.820 -0.428 0.000 1.970 10 A HA -0.171 4.149 4.320 0.001 0.000 0.216 10 A C 2.152 179.593 177.584 -0.237 0.000 1.170 10 A CA 1.249 53.090 52.037 -0.328 0.000 0.645 10 A CB -0.204 18.596 19.000 -0.335 0.000 0.816 10 A HN 0.488 nan 8.150 nan 0.000 0.447 11 K N 0.038 120.307 120.400 -0.219 0.000 2.103 11 K HA -0.029 4.291 4.320 0.001 0.000 0.204 11 K C 1.907 178.401 176.600 -0.176 0.000 1.052 11 K CA 1.207 57.392 56.287 -0.170 0.000 0.945 11 K CB -0.114 32.303 32.500 -0.138 0.000 0.722 11 K HN 0.297 nan 8.250 nan 0.000 0.443 12 K N 0.956 121.232 120.400 -0.207 0.000 2.209 12 K HA -0.097 4.223 4.320 0.001 0.000 0.204 12 K C 1.787 178.266 176.600 -0.201 0.000 1.048 12 K CA 1.033 57.198 56.287 -0.204 0.000 0.940 12 K CB 0.089 32.433 32.500 -0.260 0.000 0.729 12 K HN -0.009 nan 8.250 nan 0.000 0.451 13 V N 0.899 120.687 119.914 -0.209 0.000 2.951 13 V HA -0.115 4.006 4.120 0.001 0.000 0.255 13 V C 1.904 177.915 176.094 -0.137 0.000 1.088 13 V CA 0.962 63.170 62.300 -0.153 0.000 1.109 13 V CB -0.217 31.529 31.823 -0.128 0.000 0.724 13 V HN 0.272 nan 8.190 nan 0.000 0.471 14 L N -0.145 120.979 121.223 -0.166 0.000 2.478 14 L HA -0.024 4.317 4.340 0.001 0.000 0.223 14 L C 1.479 178.244 176.870 -0.175 0.000 1.140 14 L CA 1.095 55.819 54.840 -0.195 0.000 0.842 14 L CB -0.121 41.837 42.059 -0.169 0.000 0.953 14 L HN 0.363 nan 8.230 nan 0.000 0.452 15 D N -1.498 118.814 120.400 -0.147 0.000 2.479 15 D HA -0.024 4.616 4.640 0.001 0.000 0.221 15 D C 1.361 177.592 176.300 -0.115 0.000 1.104 15 D CA 0.333 54.262 54.000 -0.120 0.000 0.849 15 D CB 0.584 41.322 40.800 -0.104 0.000 1.072 15 D HN 0.023 nan 8.370 nan 0.000 0.502 16 E N -0.077 120.037 120.200 -0.143 0.000 2.526 16 E HA 0.261 4.612 4.350 0.001 0.000 0.208 16 E C 0.686 177.118 176.600 -0.280 0.000 0.997 16 E CA -0.179 56.105 56.400 -0.194 0.000 0.961 16 E CB 0.934 30.510 29.700 -0.208 0.000 1.030 16 E HN 0.056 nan 8.360 nan 0.000 0.483 17 G N 0.797 109.527 108.800 -0.118 0.000 2.202 17 G HA2 -0.086 3.874 3.960 0.001 0.000 0.251 17 G HA3 -0.086 3.874 3.960 0.001 0.000 0.251 17 G C -0.732 174.257 174.900 0.148 0.000 1.219 17 G CA 0.148 45.280 45.100 0.052 0.000 0.943 17 G HN 0.298 nan 8.290 nan 0.000 0.465 18 H N 1.209 120.375 119.070 0.160 0.000 2.580 18 H HA 0.248 4.805 4.556 0.001 0.000 0.322 18 H C -0.216 175.180 175.328 0.113 0.000 1.082 18 H CA -0.715 55.410 56.048 0.127 0.000 1.383 18 H CB 1.423 31.217 29.762 0.053 0.000 1.450 18 H HN 0.504 nan 8.280 nan 0.000 0.505 19 F N 3.432 123.442 119.950 0.100 0.000 2.443 19 F HA 0.210 4.738 4.527 0.001 0.000 0.353 19 F C -0.051 175.686 175.800 -0.106 0.000 1.101 19 F CA -0.228 57.659 58.000 -0.189 0.000 1.226 19 F CB 0.369 39.255 39.000 -0.189 0.000 1.140 19 F HN 0.415 nan 8.300 nan 0.000 0.557 20 K N 8.393 128.271 120.400 -0.870 0.000 2.482 20 K HA 0.558 4.878 4.320 0.001 0.000 0.251 20 K C -3.147 173.012 176.600 -0.735 0.000 0.936 20 K CA -2.039 53.943 56.287 -0.508 0.000 0.791 20 K CB 2.326 34.636 32.500 -0.316 0.000 1.213 20 K HN 0.317 nan 8.250 nan 0.000 0.428 21 P HA 0.371 nan 4.420 nan 0.000 0.287 21 P C -1.393 175.697 177.300 -0.350 0.000 1.279 21 P CA -0.115 62.765 63.100 -0.367 0.000 0.867 21 P CB 2.109 33.655 31.700 -0.258 0.000 1.127 22 D N -0.361 119.875 120.400 -0.273 0.000 4.199 22 D HA 0.027 4.667 4.640 0.001 0.000 0.160 22 D C 1.105 177.366 176.300 -0.066 0.000 1.723 22 D CA -0.379 53.523 54.000 -0.163 0.000 1.124 22 D CB -0.259 40.447 40.800 -0.157 0.000 2.455 22 D HN 0.140 nan 8.370 nan 0.000 0.420 23 R N 0.422 120.927 120.500 0.008 0.000 3.462 23 R HA -0.219 4.121 4.340 0.001 0.000 0.574 23 R C 0.060 176.394 176.300 0.057 0.000 0.274 23 R CA 3.020 59.153 56.100 0.056 0.000 0.685 23 R CB -2.027 28.314 30.300 0.068 0.000 0.616 23 R HN 0.734 nan 8.270 nan 0.000 0.317 24 T N -1.337 113.258 114.554 0.068 0.000 3.305 24 T HA 0.337 4.688 4.350 0.001 0.000 0.348 24 T C 0.117 174.918 174.700 0.168 0.000 1.394 24 T CA -0.091 62.063 62.100 0.089 0.000 1.549 24 T CB 0.840 69.730 68.868 0.036 0.000 0.962 24 T HN 0.537 nan 8.240 nan 0.000 0.609 25 H N 1.074 120.152 119.070 0.013 0.000 5.221 25 H HA -0.303 4.253 4.556 0.001 0.000 0.095 25 H C 2.017 177.372 175.328 0.046 0.000 0.582 25 H CA 2.488 58.553 56.048 0.028 0.000 1.154 25 H CB -1.562 28.225 29.762 0.042 0.000 0.672 25 H HN 0.662 nan 8.280 nan 0.000 0.585 26 T N -0.242 114.399 114.554 0.145 0.000 3.129 26 T HA -0.297 4.053 4.350 0.001 0.000 0.235 26 T C 1.244 176.024 174.700 0.133 0.000 1.049 26 T CA 2.670 64.834 62.100 0.106 0.000 1.157 26 T CB -0.720 68.173 68.868 0.042 0.000 0.788 26 T HN 1.199 nan 8.240 nan 0.000 0.519 27 G N -0.616 108.212 108.800 0.046 0.000 2.957 27 G HA2 0.369 4.329 3.960 0.001 0.000 0.636 27 G HA3 0.369 4.329 3.960 0.001 0.000 0.636 27 G C -0.767 174.005 174.900 -0.214 0.000 1.401 27 G CA -0.414 44.671 45.100 -0.026 0.000 0.941 27 G HN 0.471 nan 8.290 nan 0.000 0.610 28 T N 0.983 115.079 114.554 -0.763 0.000 2.885 28 T HA 0.627 4.977 4.350 0.001 0.000 0.322 28 T C -1.590 172.651 174.700 -0.765 0.000 1.387 28 T CA -0.550 61.202 62.100 -0.580 0.000 1.041 28 T CB 1.550 70.082 68.868 -0.560 0.000 1.287 28 T HN 0.546 nan 8.240 nan 0.000 0.491 29 Y N 1.789 122.010 120.300 -0.130 0.000 2.328 29 Y HA 0.613 5.163 4.550 0.001 0.000 0.336 29 Y C 0.586 176.453 175.900 -0.054 0.000 0.960 29 Y CA -0.617 57.454 58.100 -0.048 0.000 1.134 29 Y CB 1.803 40.275 38.460 0.021 0.000 1.166 29 Y HN 0.709 nan 8.280 nan 0.000 0.464 30 S N 3.676 119.416 115.700 0.066 0.000 2.599 30 S HA 0.918 5.388 4.470 0.001 0.000 0.287 30 S C -0.845 173.776 174.600 0.036 0.000 1.105 30 S CA -0.853 57.380 58.200 0.056 0.000 0.899 30 S CB 1.730 64.966 63.200 0.060 0.000 1.100 30 S HN 0.596 nan 8.310 nan 0.000 0.482 31 I N -1.696 118.886 120.570 0.020 0.000 3.067 31 I HA 0.811 4.982 4.170 0.001 0.000 0.312 31 I C -1.425 174.796 176.117 0.175 0.000 1.073 31 I CA -1.250 60.066 61.300 0.027 0.000 1.016 31 I CB 1.658 39.598 38.000 -0.100 0.000 1.227 31 I HN 0.612 nan 8.210 nan 0.000 0.456 32 F N 2.299 122.266 119.950 0.028 0.000 2.460 32 F HA 0.750 5.278 4.527 0.001 0.000 0.341 32 F C 0.191 176.026 175.800 0.059 0.000 1.130 32 F CA -0.588 57.442 58.000 0.050 0.000 0.962 32 F CB 1.102 40.143 39.000 0.070 0.000 1.171 32 F HN 0.906 nan 8.300 nan 0.000 0.436 33 G N 4.213 112.699 108.800 -0.523 0.000 3.391 33 G HA2 0.159 4.119 3.960 0.001 0.000 0.683 33 G HA3 0.159 4.119 3.960 0.001 0.000 0.683 33 G C -1.781 173.082 174.900 -0.062 0.000 1.071 33 G CA -0.431 44.450 45.100 -0.365 0.000 0.904 33 G HN 1.277 nan 8.290 nan 0.000 0.452 34 H N 0.598 119.597 119.070 -0.118 0.000 3.064 34 H HA 0.784 5.340 4.556 0.001 0.000 0.352 34 H C -0.758 174.583 175.328 0.021 0.000 1.260 34 H CA -0.311 55.677 56.048 -0.099 0.000 1.160 34 H CB 2.105 31.718 29.762 -0.248 0.000 1.879 34 H HN 0.741 nan 8.280 nan 0.000 0.544 35 Q N 3.515 123.013 119.800 -0.504 0.000 2.340 35 Q HA 0.513 4.853 4.340 0.001 0.000 0.276 35 Q C -1.716 174.100 176.000 -0.306 0.000 1.048 35 Q CA -0.965 54.716 55.803 -0.204 0.000 0.832 35 Q CB 2.394 31.039 28.738 -0.154 0.000 1.373 35 Q HN 0.742 nan 8.270 nan 0.000 0.409 36 M N 3.155 122.687 119.600 -0.113 0.000 2.378 36 M HA 0.572 5.053 4.480 0.001 0.000 0.289 36 M C -1.889 174.349 176.300 -0.103 0.000 1.136 36 M CA -0.447 54.776 55.300 -0.127 0.000 0.917 36 M CB 1.927 34.548 32.600 0.035 0.000 1.669 36 M HN 0.613 nan 8.290 nan 0.000 0.461 37 R N 3.362 123.751 120.500 -0.186 0.000 2.589 37 R HA 0.736 5.077 4.340 0.001 0.000 0.293 37 R C -1.752 174.500 176.300 -0.080 0.000 0.963 37 R CA -0.526 55.514 56.100 -0.099 0.000 0.905 37 R CB 1.615 31.870 30.300 -0.075 0.000 1.144 37 R HN 0.496 nan 8.270 nan 0.000 0.459 38 F N 0.285 120.264 119.950 0.047 0.000 2.540 38 F HA 0.197 4.724 4.527 0.000 0.000 0.317 38 F C 0.082 175.943 175.800 0.103 0.000 1.104 38 F CA -0.981 57.084 58.000 0.109 0.000 0.913 38 F CB 1.939 41.057 39.000 0.196 0.000 1.170 38 F HN 0.397 nan 8.300 nan 0.000 0.450 39 D N 4.142 124.683 120.400 0.235 0.000 2.412 39 D HA 0.215 4.855 4.640 0.001 0.000 0.224 39 D C 0.457 176.867 176.300 0.183 0.000 1.093 39 D CA -0.070 54.028 54.000 0.164 0.000 0.850 39 D CB 1.011 41.878 40.800 0.111 0.000 1.046 39 D HN 0.614 nan 8.370 nan 0.000 0.507 40 L N 2.947 124.272 121.223 0.170 0.000 2.610 40 L HA -0.057 4.284 4.340 0.001 0.000 0.232 40 L C 2.011 178.988 176.870 0.178 0.000 1.149 40 L CA 0.208 55.148 54.840 0.166 0.000 0.872 40 L CB -0.154 41.935 42.059 0.050 0.000 0.992 40 L HN 0.329 nan 8.230 nan 0.000 0.447 41 S N -2.148 113.639 115.700 0.144 0.000 2.575 41 S HA 0.072 4.543 4.470 0.001 0.000 0.215 41 S C 1.640 176.317 174.600 0.128 0.000 0.966 41 S CA -0.297 57.986 58.200 0.140 0.000 0.911 41 S CB 0.131 63.396 63.200 0.108 0.000 0.780 41 S HN 0.215 nan 8.310 nan 0.000 0.514 42 K N 1.349 121.829 120.400 0.133 0.000 2.166 42 K HA 0.410 4.731 4.320 0.001 0.000 0.201 42 K C 1.216 177.897 176.600 0.135 0.000 1.052 42 K CA 0.917 57.274 56.287 0.118 0.000 0.969 42 K CB -0.169 32.398 32.500 0.111 0.000 0.761 42 K HN 0.527 nan 8.250 nan 0.000 0.459 43 G N 0.302 109.206 108.800 0.175 0.000 2.327 43 G HA2 0.202 4.162 3.960 0.001 0.000 0.291 43 G HA3 0.202 4.162 3.960 0.001 0.000 0.291 43 G C -1.961 173.091 174.900 0.253 0.000 1.290 43 G CA -0.966 44.246 45.100 0.187 0.000 0.857 43 G HN -0.027 nan 8.290 nan 0.000 0.520 44 F N 2.682 122.659 119.950 0.046 0.000 2.410 44 F HA 0.596 5.123 4.527 0.000 0.000 0.349 44 F C -1.310 174.492 175.800 0.003 0.000 1.117 44 F CA -2.706 55.309 58.000 0.026 0.000 1.104 44 F CB 1.930 40.877 39.000 -0.090 0.000 1.122 44 F HN 0.141 nan 8.300 nan 0.000 0.483 45 P HA -0.138 nan 4.420 nan 0.000 0.316 45 P C 0.048 177.055 177.300 -0.489 0.000 1.508 45 P CA 0.736 63.573 63.100 -0.439 0.000 0.741 45 P CB -0.358 30.935 31.700 -0.678 0.000 1.593 46 L N 0.464 121.417 121.223 -0.449 0.000 2.350 46 L HA 0.189 4.529 4.340 0.001 0.000 0.275 46 L C 0.627 177.451 176.870 -0.078 0.000 1.099 46 L CA -0.855 53.798 54.840 -0.311 0.000 0.808 46 L CB 0.789 42.608 42.059 -0.400 0.000 1.149 46 L HN -0.135 nan 8.230 nan 0.000 0.442 47 L N 3.208 124.418 121.223 -0.022 0.000 2.453 47 L HA 0.054 4.395 4.340 0.001 0.000 0.272 47 L C 1.443 178.449 176.870 0.226 0.000 1.182 47 L CA 0.448 55.327 54.840 0.065 0.000 0.858 47 L CB 1.222 43.267 42.059 -0.023 0.000 1.120 47 L HN 0.727 nan 8.230 nan 0.000 0.474 48 T N -3.485 111.192 114.554 0.206 0.000 3.086 48 T HA -0.009 4.341 4.350 0.001 0.000 0.250 48 T C 1.016 175.854 174.700 0.231 0.000 1.074 48 T CA 0.341 62.568 62.100 0.213 0.000 0.988 48 T CB -0.312 68.671 68.868 0.192 0.000 0.988 48 T HN 0.664 nan 8.240 nan 0.000 0.530 49 T N -1.475 113.182 114.554 0.172 0.000 3.215 49 T HA 0.477 4.827 4.350 0.001 0.000 0.271 49 T C -0.060 174.710 174.700 0.118 0.000 1.012 49 T CA -0.638 61.530 62.100 0.112 0.000 0.899 49 T CB 0.066 68.928 68.868 -0.009 0.000 1.089 49 T HN 0.285 nan 8.240 nan 0.000 0.552 50 K N 0.512 120.990 120.400 0.131 0.000 2.568 50 K HA 0.380 4.700 4.320 0.001 0.000 0.273 50 K C -1.594 175.055 176.600 0.082 0.000 0.951 50 K CA -0.852 55.496 56.287 0.103 0.000 0.854 50 K CB 1.988 34.527 32.500 0.066 0.000 1.424 50 K HN -0.121 nan 8.250 nan 0.000 0.427 51 K N 2.841 123.272 120.400 0.051 0.000 2.211 51 K HA 0.355 4.675 4.320 0.001 0.000 0.275 51 K C -1.300 175.335 176.600 0.058 0.000 1.024 51 K CA -0.364 55.949 56.287 0.042 0.000 0.887 51 K CB 1.280 33.778 32.500 -0.003 0.000 1.084 51 K HN 0.372 nan 8.250 nan 0.000 0.463 52 V N 6.522 126.511 119.914 0.124 0.000 2.495 52 V HA 0.307 4.427 4.120 0.001 0.000 0.298 52 V C -2.315 173.748 176.094 -0.053 0.000 1.031 52 V CA -2.248 59.966 62.300 -0.144 0.000 0.871 52 V CB 1.709 33.362 31.823 -0.285 0.000 0.988 52 V HN 0.680 nan 8.190 nan 0.000 0.432 53 P HA 0.079 nan 4.420 nan 0.000 0.263 53 P C 0.396 177.754 177.300 0.096 0.000 1.276 53 P CA 0.011 63.146 63.100 0.059 0.000 0.986 53 P CB -0.017 31.742 31.700 0.099 0.000 1.105 54 F N 3.894 123.819 119.950 -0.041 0.000 2.202 54 F HA -0.102 4.426 4.527 0.001 0.000 0.301 54 F C 2.170 177.960 175.800 -0.016 0.000 1.082 54 F CA 2.145 60.109 58.000 -0.060 0.000 1.313 54 F CB -0.790 38.148 39.000 -0.103 0.000 1.024 54 F HN 0.306 nan 8.300 nan 0.000 0.495 55 G N 0.453 109.294 108.800 0.069 0.000 2.469 55 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 55 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 55 G C 1.678 176.539 174.900 -0.065 0.000 1.136 55 G CA 1.181 46.264 45.100 -0.028 0.000 0.759 55 G HN 0.444 nan 8.290 nan 0.000 0.562 56 L N -0.307 120.924 121.223 0.015 0.000 2.492 56 L HA 0.241 4.581 4.340 0.001 0.000 0.223 56 L C 2.517 179.384 176.870 -0.005 0.000 1.132 56 L CA -0.126 54.733 54.840 0.030 0.000 0.850 56 L CB -0.118 42.029 42.059 0.147 0.000 0.966 56 L HN 0.187 nan 8.230 nan 0.000 0.454 57 I N 0.431 120.963 120.570 -0.063 0.000 2.188 57 I HA -0.240 3.930 4.170 0.001 0.000 0.237 57 I C 2.576 178.511 176.117 -0.302 0.000 1.073 57 I CA 1.186 62.407 61.300 -0.131 0.000 1.359 57 I CB -0.122 37.789 38.000 -0.148 0.000 1.083 57 I HN 0.206 nan 8.210 nan 0.000 0.412 58 K N 0.526 120.618 120.400 -0.514 0.000 2.063 58 K HA -0.114 4.206 4.320 0.001 0.000 0.208 58 K C 2.044 178.498 176.600 -0.244 0.000 1.048 58 K CA 1.860 57.899 56.287 -0.413 0.000 0.928 58 K CB -0.680 31.521 32.500 -0.498 0.000 0.713 58 K HN 0.095 nan 8.250 nan 0.000 0.442 59 S N 1.350 116.925 115.700 -0.207 0.000 2.374 59 S HA -0.241 4.229 4.470 0.001 0.000 0.227 59 S C 2.014 176.527 174.600 -0.145 0.000 1.037 59 S CA 1.866 59.956 58.200 -0.184 0.000 1.024 59 S CB -0.262 62.824 63.200 -0.191 0.000 0.861 59 S HN 0.544 nan 8.310 nan 0.000 0.456 60 E N 0.635 120.714 120.200 -0.201 0.000 2.051 60 E HA -0.048 4.302 4.350 0.001 0.000 0.189 60 E C 2.159 178.461 176.600 -0.497 0.000 0.979 60 E CA 0.478 56.706 56.400 -0.286 0.000 0.803 60 E CB -0.173 29.377 29.700 -0.250 0.000 0.761 60 E HN 0.307 nan 8.360 nan 0.000 0.451 61 L N 1.234 122.197 121.223 -0.433 0.000 2.012 61 L HA -0.178 4.162 4.340 0.001 0.000 0.210 61 L C 2.236 179.076 176.870 -0.051 0.000 1.073 61 L CA 1.418 56.072 54.840 -0.310 0.000 0.748 61 L CB -0.717 41.230 42.059 -0.186 0.000 0.891 61 L HN 0.341 nan 8.230 nan 0.000 0.431 62 L N -1.740 119.461 121.223 -0.036 0.000 2.353 62 L HA -0.227 4.114 4.340 0.001 0.000 0.220 62 L C 2.208 179.006 176.870 -0.119 0.000 1.133 62 L CA 1.204 56.018 54.840 -0.043 0.000 0.798 62 L CB -1.547 40.460 42.059 -0.087 0.000 0.922 62 L HN 0.509 nan 8.230 nan 0.000 0.445 63 W N 0.538 121.744 121.300 -0.156 0.000 2.413 63 W HA -0.165 4.496 4.660 0.001 0.000 0.315 63 W C 2.423 178.965 176.519 0.039 0.000 1.186 63 W CA 0.864 58.159 57.345 -0.083 0.000 1.326 63 W CB -0.510 28.986 29.460 0.061 0.000 1.153 63 W HN -0.017 nan 8.180 nan 0.000 0.489 64 F N 0.986 120.937 119.950 0.001 0.000 2.021 64 F HA -0.328 4.200 4.527 0.001 0.000 0.297 64 F C 2.469 178.248 175.800 -0.035 0.000 1.152 64 F CA 1.705 59.546 58.000 -0.265 0.000 1.201 64 F CB -1.789 36.956 39.000 -0.425 0.000 0.951 64 F HN -0.133 nan 8.300 nan 0.000 0.504 65 L N -0.957 120.504 121.223 0.398 0.000 2.270 65 L HA -0.290 4.051 4.340 0.001 0.000 0.217 65 L C 2.263 179.254 176.870 0.202 0.000 1.107 65 L CA 1.618 56.682 54.840 0.374 0.000 0.772 65 L CB -0.903 41.428 42.059 0.452 0.000 0.902 65 L HN 0.418 nan 8.230 nan 0.000 0.439 66 H N -0.895 118.138 119.070 -0.062 0.000 2.551 66 H HA 0.053 4.609 4.556 0.001 0.000 0.266 66 H C 1.589 176.779 175.328 -0.228 0.000 0.964 66 H CA 0.295 56.243 56.048 -0.166 0.000 1.180 66 H CB 0.467 30.091 29.762 -0.231 0.000 1.408 66 H HN 0.497 nan 8.280 nan 0.000 0.563 67 G N 1.787 110.527 108.800 -0.101 0.000 2.132 67 G HA2 -0.228 3.732 3.960 0.001 0.000 0.228 67 G HA3 -0.228 3.732 3.960 0.001 0.000 0.228 67 G C -0.328 174.395 174.900 -0.296 0.000 1.000 67 G CA 0.234 45.215 45.100 -0.198 0.000 0.693 67 G HN 0.346 nan 8.290 nan 0.000 0.515 68 D N 0.071 120.224 120.400 -0.410 0.000 2.283 68 D HA 0.608 5.249 4.640 0.001 0.000 0.248 68 D C 1.538 177.290 176.300 -0.912 0.000 1.072 68 D CA 0.704 54.387 54.000 -0.528 0.000 0.929 68 D CB 1.104 41.630 40.800 -0.457 0.000 1.182 68 D HN 0.313 nan 8.370 nan 0.000 0.433 69 T N -0.823 113.384 114.554 -0.578 0.000 3.288 69 T HA 0.214 4.564 4.350 0.001 0.000 0.293 69 T C 0.107 174.772 174.700 -0.058 0.000 1.008 69 T CA -0.741 61.028 62.100 -0.552 0.000 0.929 69 T CB -0.098 68.568 68.868 -0.336 0.000 1.152 69 T HN 0.192 nan 8.240 nan 0.000 0.517 70 N N 1.324 120.209 118.700 0.309 0.000 2.461 70 N HA 0.303 5.043 4.740 0.001 0.000 0.284 70 N C 1.002 176.812 175.510 0.501 0.000 1.049 70 N CA -0.596 52.675 53.050 0.369 0.000 0.889 70 N CB 1.423 40.028 38.487 0.197 0.000 1.365 70 N HN -0.070 nan 8.380 nan 0.000 0.499 71 I N 2.443 123.207 120.570 0.325 0.000 2.290 71 I HA -0.310 3.861 4.170 0.001 0.000 0.253 71 I C 2.393 178.536 176.117 0.043 0.000 1.112 71 I CA 1.226 62.616 61.300 0.149 0.000 1.377 71 I CB -0.540 37.551 38.000 0.152 0.000 1.060 71 I HN 0.647 nan 8.210 nan 0.000 0.428 72 R N 0.391 120.938 120.500 0.079 0.000 2.091 72 R HA -0.245 4.095 4.340 0.001 0.000 0.238 72 R C 2.477 178.834 176.300 0.095 0.000 1.136 72 R CA 1.739 57.861 56.100 0.037 0.000 0.959 72 R CB -0.502 29.836 30.300 0.063 0.000 0.856 72 R HN 0.246 nan 8.270 nan 0.000 0.437 73 F N 1.247 121.248 119.950 0.086 0.000 2.171 73 F HA -0.117 4.411 4.527 0.001 0.000 0.300 73 F C 1.773 177.600 175.800 0.045 0.000 1.090 73 F CA 1.263 59.332 58.000 0.115 0.000 1.293 73 F CB -0.185 38.948 39.000 0.222 0.000 1.013 73 F HN -0.011 nan 8.300 nan 0.000 0.486 74 L N -0.576 120.490 121.223 -0.261 0.000 2.023 74 L HA -0.204 4.137 4.340 0.001 0.000 0.205 74 L C 2.506 179.154 176.870 -0.371 0.000 1.073 74 L CA 1.090 55.670 54.840 -0.434 0.000 0.745 74 L CB -0.875 40.872 42.059 -0.521 0.000 0.900 74 L HN 0.107 nan 8.230 nan 0.000 0.435 75 L N 0.035 121.060 121.223 -0.331 0.000 2.081 75 L HA -0.230 4.110 4.340 0.001 0.000 0.212 75 L C 2.044 178.701 176.870 -0.355 0.000 1.080 75 L CA 1.228 55.830 54.840 -0.397 0.000 0.754 75 L CB -0.570 41.308 42.059 -0.303 0.000 0.893 75 L HN 0.499 nan 8.230 nan 0.000 0.433 76 Q N -1.326 118.281 119.800 -0.321 0.000 2.247 76 Q HA -0.024 4.317 4.340 0.001 0.000 0.234 76 Q C 0.094 175.572 176.000 -0.870 0.000 0.899 76 Q CA 0.407 55.968 55.803 -0.403 0.000 0.951 76 Q CB -0.070 28.520 28.738 -0.248 0.000 1.057 76 Q HN 0.462 nan 8.270 nan 0.000 0.444 77 H N -0.192 118.646 119.070 -0.387 0.000 3.182 77 H HA 0.368 4.924 4.556 0.001 0.000 0.254 77 H C -0.589 174.588 175.328 -0.253 0.000 1.197 77 H CA -0.556 55.280 56.048 -0.353 0.000 1.061 77 H CB 0.733 30.187 29.762 -0.513 0.000 1.722 77 H HN 0.266 nan 8.280 nan 0.000 0.662 78 R N 0.471 120.814 120.500 -0.261 0.000 3.770 78 R HA -0.183 4.158 4.340 0.001 0.000 0.305 78 R C -0.444 175.797 176.300 -0.098 0.000 1.184 78 R CA 0.665 56.676 56.100 -0.148 0.000 0.823 78 R CB -1.617 28.654 30.300 -0.048 0.000 1.285 78 R HN 0.247 nan 8.270 nan 0.000 0.499 79 N N 0.560 119.123 118.700 -0.229 0.000 2.476 79 N HA 0.100 4.840 4.740 0.001 0.000 0.257 79 N C -0.286 175.101 175.510 -0.206 0.000 0.970 79 N CA -0.424 52.550 53.050 -0.126 0.000 0.938 79 N CB 0.705 39.108 38.487 -0.140 0.000 1.144 79 N HN 0.207 nan 8.380 nan 0.000 0.500 80 H N 4.231 123.262 119.070 -0.065 0.000 2.488 80 H HA 0.207 4.763 4.556 0.001 0.000 0.294 80 H C 0.996 176.295 175.328 -0.048 0.000 1.088 80 H CA 0.019 56.040 56.048 -0.045 0.000 1.086 80 H CB 0.630 30.367 29.762 -0.041 0.000 1.569 80 H HN 0.549 nan 8.280 nan 0.000 0.548 81 I N -1.303 119.247 120.570 -0.033 0.000 2.493 81 I HA -0.196 3.974 4.170 0.001 0.000 0.254 81 I C 1.441 177.416 176.117 -0.237 0.000 1.160 81 I CA 1.328 62.502 61.300 -0.210 0.000 1.445 81 I CB -0.158 37.558 38.000 -0.473 0.000 1.086 81 I HN 0.226 nan 8.210 nan 0.000 0.433 82 W N 0.932 122.304 121.300 0.121 0.000 3.197 82 W HA 0.077 4.737 4.660 0.001 0.000 0.274 82 W C 1.673 178.428 176.519 0.393 0.000 1.297 82 W CA -0.213 57.323 57.345 0.318 0.000 1.662 82 W CB -0.229 29.295 29.460 0.107 0.000 1.106 82 W HN 0.017 nan 8.180 nan 0.000 0.663 83 D N 1.089 121.714 120.400 0.375 0.000 2.149 83 D HA -0.238 4.403 4.640 0.001 0.000 0.194 83 D C 1.987 178.520 176.300 0.389 0.000 1.001 83 D CA 1.771 55.994 54.000 0.372 0.000 0.849 83 D CB -0.404 40.574 40.800 0.295 0.000 0.939 83 D HN 0.369 nan 8.370 nan 0.000 0.449 84 E N -0.724 119.633 120.200 0.263 0.000 2.489 84 E HA -0.090 4.260 4.350 0.001 0.000 0.193 84 E C 1.603 178.306 176.600 0.171 0.000 1.057 84 E CA -0.023 56.548 56.400 0.286 0.000 0.866 84 E CB -0.641 29.250 29.700 0.320 0.000 0.916 84 E HN 0.486 nan 8.360 nan 0.000 0.500 85 W N 1.860 123.348 121.300 0.313 0.000 2.409 85 W HA 0.066 4.726 4.660 0.001 0.000 0.299 85 W C 2.560 179.228 176.519 0.247 0.000 1.203 85 W CA 1.170 58.682 57.345 0.279 0.000 1.298 85 W CB 0.017 29.689 29.460 0.353 0.000 1.127 85 W HN 0.179 nan 8.180 nan 0.000 0.528 86 A N -1.313 121.791 122.820 0.473 0.000 2.081 86 A HA -0.036 4.284 4.320 0.001 0.000 0.214 86 A C 1.523 179.166 177.584 0.098 0.000 1.158 86 A CA 0.478 52.739 52.037 0.373 0.000 0.724 86 A CB -0.941 18.349 19.000 0.483 0.000 0.826 86 A HN 0.331 nan 8.150 nan 0.000 0.463 87 F N 1.199 121.044 119.950 -0.174 0.000 2.407 87 F HA 0.002 4.529 4.527 0.001 0.000 0.299 87 F C 1.913 177.508 175.800 -0.340 0.000 1.097 87 F CA 1.456 58.998 58.000 -0.763 0.000 1.422 87 F CB -0.029 38.637 39.000 -0.557 0.000 1.067 87 F HN 0.415 nan 8.300 nan 0.000 0.539 88 E N 1.001 121.182 120.200 -0.032 0.000 2.007 88 E HA -0.245 4.105 4.350 0.001 0.000 0.194 88 E C 1.873 178.397 176.600 -0.126 0.000 0.999 88 E CA 1.943 58.373 56.400 0.050 0.000 0.811 88 E CB -0.144 29.674 29.700 0.196 0.000 0.762 88 E HN 0.277 nan 8.360 nan 0.000 0.450 89 K N 0.210 120.614 120.400 0.007 0.000 2.442 89 K HA -0.084 4.237 4.320 0.001 0.000 0.198 89 K C 1.673 178.314 176.600 0.068 0.000 1.042 89 K CA 1.034 57.369 56.287 0.079 0.000 0.958 89 K CB -0.566 32.061 32.500 0.212 0.000 0.766 89 K HN 0.416 nan 8.250 nan 0.000 0.474 90 W N 1.082 122.058 121.300 -0.541 0.000 2.318 90 W HA -0.181 4.480 4.660 0.001 0.000 0.313 90 W C -0.110 175.910 176.519 -0.831 0.000 1.221 90 W CA 0.589 57.461 57.345 -0.789 0.000 1.266 90 W CB 0.277 28.997 29.460 -1.233 0.000 1.150 90 W HN -0.251 nan 8.180 nan 0.000 0.496 91 V N 3.721 123.054 119.914 -0.968 0.000 2.070 91 V HA 0.055 4.175 4.120 0.001 0.000 0.239 91 V C 0.233 176.107 176.094 -0.366 0.000 1.472 91 V CA 0.956 62.568 62.300 -1.147 0.000 1.453 91 V CB -1.097 30.221 31.823 -0.843 0.000 1.503 91 V HN 0.023 nan 8.190 nan 0.000 0.501 92 K N 1.504 121.800 120.400 -0.174 0.000 2.703 92 K HA 0.173 4.494 4.320 0.001 0.000 0.285 92 K C -0.345 176.350 176.600 0.158 0.000 1.014 92 K CA -0.492 55.828 56.287 0.054 0.000 0.858 92 K CB 1.812 34.367 32.500 0.092 0.000 1.467 92 K HN 0.273 nan 8.250 nan 0.000 0.383 93 S N 2.292 118.091 115.700 0.163 0.000 3.188 93 S HA -0.165 4.305 4.470 0.001 0.000 0.386 93 S C -0.846 173.882 174.600 0.213 0.000 1.172 93 S CA 1.609 59.913 58.200 0.174 0.000 0.925 93 S CB -0.313 62.981 63.200 0.156 0.000 0.620 93 S HN 0.617 nan 8.310 nan 0.000 0.450 94 D N 2.082 122.564 120.400 0.137 0.000 3.478 94 D HA -0.169 4.471 4.640 0.001 0.000 0.219 94 D C 0.695 177.073 176.300 0.129 0.000 1.143 94 D CA 1.477 55.558 54.000 0.136 0.000 1.047 94 D CB -0.583 40.331 40.800 0.190 0.000 0.820 94 D HN 0.872 nan 8.370 nan 0.000 0.393 95 E N -0.698 119.316 120.200 -0.310 0.000 3.675 95 E HA -0.227 4.124 4.350 0.001 0.000 0.237 95 E C -0.293 175.815 176.600 -0.820 0.000 0.571 95 E CA -0.134 55.968 56.400 -0.498 0.000 2.537 95 E CB -0.978 28.878 29.700 0.259 0.000 1.587 95 E HN 0.322 nan 8.360 nan 0.000 0.689 96 Y N 3.515 123.369 120.300 -0.744 0.000 2.680 96 Y HA 0.176 4.727 4.550 0.001 0.000 0.356 96 Y C -0.690 174.972 175.900 -0.397 0.000 1.122 96 Y CA 0.549 58.191 58.100 -0.763 0.000 1.509 96 Y CB -0.083 38.004 38.460 -0.621 0.000 1.245 96 Y HN 0.035 nan 8.280 nan 0.000 0.513 97 H N 2.777 121.397 119.070 -0.750 0.000 2.877 97 H HA 0.596 5.152 4.556 0.001 0.000 0.347 97 H C 0.628 175.590 175.328 -0.609 0.000 1.042 97 H CA -0.633 55.119 56.048 -0.492 0.000 1.276 97 H CB 1.427 31.036 29.762 -0.255 0.000 1.681 97 H HN 0.683 nan 8.280 nan 0.000 0.521 98 G N 3.555 112.123 108.800 -0.386 0.000 2.344 98 G HA2 -0.165 3.795 3.960 0.001 0.000 0.215 98 G HA3 -0.165 3.795 3.960 0.001 0.000 0.215 98 G C -2.099 172.638 174.900 -0.271 0.000 1.293 98 G CA -0.615 44.309 45.100 -0.293 0.000 1.305 98 G HN 0.536 nan 8.290 nan 0.000 0.484 99 P HA 0.485 nan 4.420 nan 0.000 0.293 99 P C 0.199 177.563 177.300 0.106 0.000 1.298 99 P CA 0.089 63.183 63.100 -0.010 0.000 0.757 99 P CB 0.653 32.392 31.700 0.065 0.000 1.262 100 D N -1.187 119.332 120.400 0.199 0.000 2.355 100 D HA 0.054 4.694 4.640 0.001 0.000 0.233 100 D C 0.205 176.703 176.300 0.330 0.000 0.997 100 D CA 0.470 54.629 54.000 0.265 0.000 0.920 100 D CB -0.313 40.669 40.800 0.305 0.000 1.063 100 D HN 0.132 nan 8.370 nan 0.000 0.465 101 M N 0.767 120.608 119.600 0.402 0.000 2.657 101 M HA -0.171 4.310 4.480 0.001 0.000 0.175 101 M C -0.961 175.580 176.300 0.402 0.000 1.093 101 M CA 0.680 56.225 55.300 0.408 0.000 0.640 101 M CB -1.472 31.145 32.600 0.028 0.000 1.157 101 M HN -0.120 nan 8.290 nan 0.000 0.812 102 T N 0.183 115.026 114.554 0.481 0.000 2.786 102 T HA 0.230 4.581 4.350 0.001 0.000 0.283 102 T C 0.238 175.119 174.700 0.301 0.000 0.992 102 T CA -0.922 61.362 62.100 0.307 0.000 0.954 102 T CB 1.460 70.435 68.868 0.178 0.000 0.934 102 T HN 0.425 nan 8.240 nan 0.000 0.440 103 D N 2.384 122.963 120.400 0.300 0.000 2.963 103 D HA -0.181 4.459 4.640 0.001 0.000 0.205 103 D C 1.048 177.368 176.300 0.033 0.000 1.267 103 D CA 0.392 54.447 54.000 0.091 0.000 0.649 103 D CB -0.416 40.426 40.800 0.071 0.000 0.934 103 D HN 0.716 nan 8.370 nan 0.000 0.390 104 F N -1.359 118.655 119.950 0.107 0.000 2.269 104 F HA -0.006 4.521 4.527 0.001 0.000 0.301 104 F C 2.198 178.024 175.800 0.044 0.000 1.082 104 F CA 0.773 58.920 58.000 0.244 0.000 1.360 104 F CB -0.945 38.349 39.000 0.491 0.000 1.041 104 F HN 0.080 nan 8.300 nan 0.000 0.512 105 G N 0.191 108.706 108.800 -0.475 0.000 2.446 105 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 105 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 105 G C 1.206 175.915 174.900 -0.318 0.000 1.168 105 G CA 1.415 46.209 45.100 -0.509 0.000 0.771 105 G HN 0.547 nan 8.290 nan 0.000 0.551 106 H N 0.455 119.413 119.070 -0.187 0.000 2.274 106 H HA -0.006 4.550 4.556 0.001 0.000 0.296 106 H C 2.867 178.118 175.328 -0.128 0.000 1.061 106 H CA 1.449 57.411 56.048 -0.145 0.000 1.226 106 H CB -0.014 29.661 29.762 -0.144 0.000 1.370 106 H HN 0.221 nan 8.280 nan 0.000 0.507 107 R N 0.703 121.170 120.500 -0.055 0.000 2.328 107 R HA 0.005 4.345 4.340 0.001 0.000 0.207 107 R C 2.152 178.508 176.300 0.093 0.000 1.056 107 R CA 0.908 56.887 56.100 -0.202 0.000 1.016 107 R CB 0.113 29.909 30.300 -0.841 0.000 0.872 107 R HN 0.195 nan 8.270 nan 0.000 0.471 108 S N 0.621 116.458 115.700 0.229 0.000 2.414 108 S HA -0.075 4.396 4.470 0.001 0.000 0.227 108 S C 1.668 176.290 174.600 0.037 0.000 1.022 108 S CA 0.518 58.801 58.200 0.138 0.000 0.958 108 S CB -0.016 63.041 63.200 -0.239 0.000 0.797 108 S HN 0.272 nan 8.310 nan 0.000 0.493 109 Q N 1.586 121.388 119.800 0.003 0.000 2.096 109 Q HA -0.132 4.208 4.340 0.001 0.000 0.204 109 Q C 0.963 176.971 176.000 0.014 0.000 0.982 109 Q CA 1.137 56.939 55.803 -0.001 0.000 0.850 109 Q CB -0.254 28.473 28.738 -0.018 0.000 0.901 109 Q HN 0.688 nan 8.270 nan 0.000 0.422 110 K N 0.313 120.720 120.400 0.012 0.000 2.598 110 K HA 0.452 4.773 4.320 0.001 0.000 0.226 110 K C -0.906 175.708 176.600 0.023 0.000 1.156 110 K CA 0.191 56.482 56.287 0.007 0.000 1.122 110 K CB 0.150 32.639 32.500 -0.018 0.000 1.739 110 K HN -0.020 nan 8.250 nan 0.000 0.472 111 D N 1.462 121.891 120.400 0.048 0.000 2.655 111 D HA 0.328 4.969 4.640 0.001 0.000 0.229 111 D C -2.562 173.774 176.300 0.061 0.000 1.229 111 D CA -1.153 52.893 54.000 0.077 0.000 0.807 111 D CB 1.655 42.556 40.800 0.168 0.000 1.514 111 D HN 0.147 nan 8.370 nan 0.000 0.444 112 P HA 0.168 nan 4.420 nan 0.000 0.206 112 P C 0.964 178.289 177.300 0.041 0.000 1.198 112 P CA 0.715 63.841 63.100 0.044 0.000 0.902 112 P CB 0.361 32.084 31.700 0.038 0.000 0.740 113 E N -0.911 119.318 120.200 0.049 0.000 2.472 113 E HA 0.021 4.371 4.350 0.001 0.000 0.196 113 E C 1.697 178.320 176.600 0.038 0.000 1.033 113 E CA 0.003 56.420 56.400 0.029 0.000 0.886 113 E CB -0.844 28.873 29.700 0.029 0.000 0.944 113 E HN 0.232 nan 8.360 nan 0.000 0.492 114 F N 3.051 122.988 119.950 -0.022 0.000 2.134 114 F HA -0.099 4.428 4.527 0.001 0.000 0.299 114 F C 2.262 178.039 175.800 -0.039 0.000 1.097 114 F CA 1.579 59.573 58.000 -0.010 0.000 1.264 114 F CB -0.311 38.688 39.000 -0.002 0.000 1.001 114 F HN 0.055 nan 8.300 nan 0.000 0.479 115 A N 0.503 123.262 122.820 -0.103 0.000 1.908 115 A HA -0.071 4.249 4.320 0.001 0.000 0.218 115 A C 2.410 179.659 177.584 -0.558 0.000 1.181 115 A CA 1.972 53.778 52.037 -0.384 0.000 0.627 115 A CB -1.588 17.252 19.000 -0.266 0.000 0.818 115 A HN 0.538 nan 8.150 nan 0.000 0.445 116 A N -0.219 122.427 122.820 -0.291 0.000 1.968 116 A HA 0.115 4.435 4.320 0.001 0.000 0.217 116 A C 2.271 179.757 177.584 -0.163 0.000 1.169 116 A CA 1.718 53.647 52.037 -0.181 0.000 0.638 116 A CB -1.030 17.950 19.000 -0.033 0.000 0.812 116 A HN 1.074 nan 8.150 nan 0.000 0.446 117 V N -2.731 117.067 119.914 -0.194 0.000 2.358 117 V HA -0.265 3.856 4.120 0.001 0.000 0.246 117 V C 2.322 178.265 176.094 -0.252 0.000 1.047 117 V CA 1.950 64.150 62.300 -0.167 0.000 1.035 117 V CB -1.589 30.159 31.823 -0.125 0.000 0.658 117 V HN 0.557 nan 8.190 nan 0.000 0.452 118 Y N 2.073 122.011 120.300 -0.603 0.000 2.081 118 Y HA -0.309 4.242 4.550 0.001 0.000 0.280 118 Y C 2.681 178.355 175.900 -0.377 0.000 1.163 118 Y CA 2.562 60.305 58.100 -0.595 0.000 1.135 118 Y CB -0.728 37.295 38.460 -0.728 0.000 0.970 118 Y HN 0.359 nan 8.280 nan 0.000 0.498 119 H N 0.096 119.048 119.070 -0.197 0.000 2.560 119 H HA -0.059 4.497 4.556 0.001 0.000 0.283 119 H C 1.952 177.130 175.328 -0.249 0.000 1.028 119 H CA 1.410 57.309 56.048 -0.247 0.000 1.221 119 H CB -0.142 29.579 29.762 -0.068 0.000 1.363 119 H HN 0.641 nan 8.280 nan 0.000 0.594 120 E N 0.116 120.259 120.200 -0.095 0.000 2.256 120 E HA -0.075 4.276 4.350 0.001 0.000 0.198 120 E C 1.669 178.236 176.600 -0.055 0.000 0.908 120 E CA 0.008 56.377 56.400 -0.051 0.000 0.915 120 E CB 0.514 30.204 29.700 -0.016 0.000 0.890 120 E HN 0.116 nan 8.360 nan 0.000 0.484 121 E N 0.855 121.017 120.200 -0.064 0.000 2.265 121 E HA -0.173 4.178 4.350 0.001 0.000 0.196 121 E C 1.821 178.498 176.600 0.129 0.000 0.996 121 E CA 0.854 57.304 56.400 0.084 0.000 0.832 121 E CB -0.106 29.667 29.700 0.121 0.000 0.756 121 E HN 0.244 nan 8.360 nan 0.000 0.491 122 M N -0.392 119.021 119.600 -0.313 0.000 2.081 122 M HA 0.001 4.482 4.480 0.001 0.000 0.261 122 M C 2.072 178.341 176.300 -0.051 0.000 1.075 122 M CA 2.011 57.029 55.300 -0.469 0.000 1.133 122 M CB -0.354 31.654 32.600 -0.987 0.000 1.330 122 M HN 0.109 nan 8.290 nan 0.000 0.414 123 A N 0.324 123.099 122.820 -0.075 0.000 1.978 123 A HA -0.197 4.123 4.320 0.001 0.000 0.220 123 A C 2.024 179.646 177.584 0.063 0.000 1.170 123 A CA 1.895 53.929 52.037 -0.005 0.000 0.636 123 A CB -0.781 18.202 19.000 -0.028 0.000 0.810 123 A HN 0.617 nan 8.150 nan 0.000 0.448 124 K N -1.288 119.180 120.400 0.113 0.000 2.015 124 K HA -0.243 4.077 4.320 0.001 0.000 0.216 124 K C 1.784 178.509 176.600 0.208 0.000 1.052 124 K CA 1.873 58.260 56.287 0.166 0.000 0.937 124 K CB -0.600 32.045 32.500 0.242 0.000 0.719 124 K HN 0.506 nan 8.250 nan 0.000 0.446 125 F N 2.666 122.720 119.950 0.173 0.000 2.120 125 F HA -0.259 4.268 4.527 0.001 0.000 0.300 125 F C 1.394 177.217 175.800 0.038 0.000 1.095 125 F CA 1.997 60.049 58.000 0.087 0.000 1.249 125 F CB -0.203 38.894 39.000 0.162 0.000 0.995 125 F HN 0.063 nan 8.300 nan 0.000 0.480 126 D N -0.485 119.887 120.400 -0.046 0.000 2.162 126 D HA -0.081 4.559 4.640 0.001 0.000 0.205 126 D C 1.506 177.688 176.300 -0.196 0.000 0.964 126 D CA 1.417 55.316 54.000 -0.168 0.000 0.847 126 D CB -0.319 40.482 40.800 0.001 0.000 0.988 126 D HN 0.264 nan 8.370 nan 0.000 0.480 127 D N -0.422 119.900 120.400 -0.131 0.000 2.340 127 D HA 0.065 4.705 4.640 0.001 0.000 0.220 127 D C 1.776 177.938 176.300 -0.230 0.000 1.039 127 D CA 0.060 53.917 54.000 -0.239 0.000 0.866 127 D CB 0.349 41.090 40.800 -0.099 0.000 0.913 127 D HN -0.072 nan 8.370 nan 0.000 0.523 128 R N 0.154 120.578 120.500 -0.126 0.000 2.056 128 R HA -0.006 4.334 4.340 0.001 0.000 0.227 128 R C 2.098 178.370 176.300 -0.046 0.000 1.149 128 R CA 0.534 56.593 56.100 -0.068 0.000 0.937 128 R CB -0.943 29.309 30.300 -0.081 0.000 0.835 128 R HN 0.105 nan 8.270 nan 0.000 0.430 129 V N 2.050 121.878 119.914 -0.145 0.000 2.317 129 V HA -0.269 3.851 4.120 0.001 0.000 0.251 129 V C 2.493 178.497 176.094 -0.150 0.000 1.065 129 V CA 1.757 63.945 62.300 -0.187 0.000 1.049 129 V CB -0.479 31.112 31.823 -0.387 0.000 0.651 129 V HN 0.255 nan 8.190 nan 0.000 0.450 130 L N -1.056 120.010 121.223 -0.261 0.000 2.187 130 L HA -0.213 4.127 4.340 0.001 0.000 0.213 130 L C 2.111 178.887 176.870 -0.156 0.000 1.100 130 L CA 1.864 56.526 54.840 -0.296 0.000 0.765 130 L CB -0.548 41.182 42.059 -0.549 0.000 0.904 130 L HN 0.526 nan 8.230 nan 0.000 0.437 131 H N -2.430 116.629 119.070 -0.018 0.000 3.017 131 H HA 0.108 4.664 4.556 0.001 0.000 0.255 131 H C -0.252 175.078 175.328 0.004 0.000 0.990 131 H CA -0.261 55.782 56.048 -0.009 0.000 1.205 131 H CB 0.642 30.391 29.762 -0.021 0.000 1.460 131 H HN 0.269 nan 8.280 nan 0.000 0.478 132 D N 0.189 120.661 120.400 0.120 0.000 2.492 132 D HA 0.039 4.680 4.640 0.001 0.000 0.248 132 D C -0.139 176.223 176.300 0.104 0.000 1.101 132 D CA -0.541 53.518 54.000 0.097 0.000 0.840 132 D CB 1.727 42.571 40.800 0.074 0.000 1.209 132 D HN -0.144 nan 8.370 nan 0.000 0.524 133 D N 1.813 122.261 120.400 0.080 0.000 2.203 133 D HA -0.190 4.450 4.640 0.001 0.000 0.199 133 D C 1.860 178.207 176.300 0.077 0.000 0.997 133 D CA 2.122 56.163 54.000 0.068 0.000 0.863 133 D CB 0.011 40.843 40.800 0.053 0.000 0.928 133 D HN 0.631 nan 8.370 nan 0.000 0.458 134 A N -0.767 122.113 122.820 0.100 0.000 1.970 134 A HA -0.039 4.281 4.320 0.001 0.000 0.216 134 A C 1.926 179.627 177.584 0.195 0.000 1.170 134 A CA 0.451 52.558 52.037 0.118 0.000 0.645 134 A CB -0.545 18.526 19.000 0.117 0.000 0.816 134 A HN 0.224 nan 8.150 nan 0.000 0.447 135 F N 0.836 120.807 119.950 0.035 0.000 2.187 135 F HA 0.152 4.680 4.527 0.001 0.000 0.295 135 F C 2.490 178.321 175.800 0.053 0.000 1.091 135 F CA 0.516 58.556 58.000 0.066 0.000 1.308 135 F CB -0.537 38.434 39.000 -0.048 0.000 1.030 135 F HN 0.233 nan 8.300 nan 0.000 0.487 136 A N 0.345 123.225 122.820 0.101 0.000 1.908 136 A HA -0.096 4.225 4.320 0.001 0.000 0.218 136 A C 2.430 180.001 177.584 -0.022 0.000 1.181 136 A CA 2.048 54.072 52.037 -0.023 0.000 0.627 136 A CB -1.508 17.501 19.000 0.015 0.000 0.818 136 A HN 0.434 nan 8.150 nan 0.000 0.445 137 A N -0.579 122.248 122.820 0.012 0.000 1.873 137 A HA -0.116 4.204 4.320 0.001 0.000 0.215 137 A C 2.155 179.712 177.584 -0.045 0.000 1.186 137 A CA 1.917 53.951 52.037 -0.005 0.000 0.616 137 A CB -0.445 18.560 19.000 0.008 0.000 0.823 137 A HN 0.530 nan 8.150 nan 0.000 0.442 138 K N -1.740 118.620 120.400 -0.067 0.000 1.985 138 K HA -0.143 4.178 4.320 0.001 0.000 0.210 138 K C 1.568 177.972 176.600 -0.327 0.000 1.047 138 K CA 1.962 58.122 56.287 -0.211 0.000 0.932 138 K CB -0.248 32.114 32.500 -0.230 0.000 0.716 138 K HN 0.585 nan 8.250 nan 0.000 0.439 139 Y N -1.555 118.610 120.300 -0.225 0.000 2.481 139 Y HA 0.224 4.775 4.550 0.001 0.000 0.258 139 Y C 1.954 177.774 175.900 -0.135 0.000 1.103 139 Y CA 0.232 58.202 58.100 -0.218 0.000 1.287 139 Y CB 0.522 38.724 38.460 -0.430 0.000 1.108 139 Y HN 0.162 nan 8.280 nan 0.000 0.529 140 G N -0.725 108.060 108.800 -0.025 0.000 2.813 140 G HA2 -0.122 3.839 3.960 0.001 0.000 0.209 140 G HA3 -0.122 3.839 3.960 0.001 0.000 0.209 140 G C -0.267 174.681 174.900 0.081 0.000 1.150 140 G CA 0.131 45.239 45.100 0.013 0.000 0.785 140 G HN 0.152 nan 8.290 nan 0.000 0.535 141 D N 0.429 120.852 120.400 0.039 0.000 2.380 141 D HA 0.261 4.902 4.640 0.001 0.000 0.230 141 D C 1.521 177.832 176.300 0.019 0.000 1.154 141 D CA -0.454 53.558 54.000 0.019 0.000 0.859 141 D CB 0.818 41.598 40.800 -0.034 0.000 1.045 141 D HN 0.008 nan 8.370 nan 0.000 0.495 142 L N 3.173 124.417 121.223 0.036 0.000 2.395 142 L HA 0.176 4.516 4.340 0.001 0.000 0.218 142 L C 1.959 178.782 176.870 -0.080 0.000 1.130 142 L CA 0.578 55.431 54.840 0.021 0.000 0.826 142 L CB -0.578 41.511 42.059 0.050 0.000 0.941 142 L HN 0.761 nan 8.230 nan 0.000 0.451 143 G N 0.714 109.432 108.800 -0.137 0.000 4.933 143 G HA2 -0.305 3.655 3.960 0.001 0.000 0.285 143 G HA3 -0.305 3.655 3.960 0.001 0.000 0.285 143 G C 0.121 174.870 174.900 -0.251 0.000 1.596 143 G CA -0.114 44.879 45.100 -0.178 0.000 1.081 143 G HN 0.114 nan 8.290 nan 0.000 0.710 144 L N 2.234 123.293 121.223 -0.273 0.000 2.321 144 L HA 0.627 4.967 4.340 0.001 0.000 0.272 144 L C 0.466 177.073 176.870 -0.438 0.000 1.050 144 L CA -0.805 53.826 54.840 -0.348 0.000 0.893 144 L CB 1.120 42.981 42.059 -0.329 0.000 1.272 144 L HN 0.555 nan 8.230 nan 0.000 0.435 145 V N -1.622 117.966 119.914 -0.543 0.000 3.139 145 V HA 0.381 4.502 4.120 0.001 0.000 0.310 145 V C 0.653 176.222 176.094 -0.876 0.000 1.260 145 V CA -0.746 61.089 62.300 -0.775 0.000 1.064 145 V CB 0.863 32.203 31.823 -0.806 0.000 1.160 145 V HN 0.292 nan 8.190 nan 0.000 0.470 146 Y N 1.490 121.226 120.300 -0.940 0.000 2.181 146 Y HA 0.053 4.604 4.550 0.001 0.000 0.288 146 Y C 2.608 177.843 175.900 -1.109 0.000 1.146 146 Y CA 2.117 59.473 58.100 -1.241 0.000 1.164 146 Y CB -1.019 36.166 38.460 -2.126 0.000 0.982 146 Y HN 0.789 nan 8.280 nan 0.000 0.515 147 G N -0.689 107.608 108.800 -0.838 0.000 2.450 147 G HA2 -0.298 3.662 3.960 0.001 0.000 0.220 147 G HA3 -0.298 3.662 3.960 0.001 0.000 0.220 147 G C 1.831 176.537 174.900 -0.324 0.000 1.130 147 G CA 1.504 46.301 45.100 -0.506 0.000 0.760 147 G HN 0.502 nan 8.290 nan 0.000 0.557 148 S N -0.313 115.163 115.700 -0.374 0.000 2.439 148 S HA 0.011 4.482 4.470 0.001 0.000 0.224 148 S C 2.105 176.635 174.600 -0.117 0.000 1.029 148 S CA 0.964 59.019 58.200 -0.240 0.000 0.946 148 S CB -0.161 62.868 63.200 -0.285 0.000 0.797 148 S HN 0.486 nan 8.310 nan 0.000 0.504 149 Q N -0.742 119.000 119.800 -0.097 0.000 2.378 149 Q HA 0.105 4.445 4.340 0.001 0.000 0.205 149 Q C 1.235 177.550 176.000 0.524 0.000 0.954 149 Q CA 0.773 56.688 55.803 0.187 0.000 0.901 149 Q CB -0.066 28.791 28.738 0.199 0.000 0.981 149 Q HN 0.633 nan 8.270 nan 0.000 0.483 150 W N 0.326 121.701 121.300 0.125 0.000 2.630 150 W HA 0.148 4.809 4.660 0.001 0.000 0.271 150 W C 1.219 177.798 176.519 0.100 0.000 1.244 150 W CA 0.267 57.708 57.345 0.159 0.000 1.353 150 W CB 0.351 29.896 29.460 0.142 0.000 1.080 150 W HN -0.046 nan 8.180 nan 0.000 0.594 151 R N -0.283 120.363 120.500 0.244 0.000 2.577 151 R HA 0.496 4.837 4.340 0.001 0.000 0.344 151 R C 0.016 176.341 176.300 0.042 0.000 1.037 151 R CA 0.295 56.439 56.100 0.074 0.000 1.102 151 R CB 0.613 30.881 30.300 -0.053 0.000 1.313 151 R HN -0.106 nan 8.270 nan 0.000 0.561 152 A N 0.439 123.322 122.820 0.106 0.000 2.883 152 A HA 0.031 4.352 4.320 0.001 0.000 0.238 152 A C -1.045 176.622 177.584 0.139 0.000 1.307 152 A CA -0.709 51.374 52.037 0.075 0.000 1.267 152 A CB -0.299 18.699 19.000 -0.003 0.000 1.294 152 A HN 0.367 nan 8.150 nan 0.000 0.834 153 W N 1.288 122.592 121.300 0.007 0.000 2.170 153 W HA 0.289 4.950 4.660 0.001 0.000 0.342 153 W C -0.337 176.186 176.519 0.006 0.000 1.294 153 W CA 1.089 58.447 57.345 0.022 0.000 1.246 153 W CB 0.349 29.823 29.460 0.024 0.000 1.156 153 W HN 0.656 nan 8.180 nan 0.000 0.572 154 H N 2.550 121.446 119.070 -0.291 0.000 2.541 154 H HA 0.219 4.775 4.556 0.001 0.000 0.316 154 H C 0.076 175.407 175.328 0.006 0.000 1.043 154 H CA -0.063 55.901 56.048 -0.140 0.000 1.232 154 H CB 0.966 30.576 29.762 -0.252 0.000 1.406 154 H HN 0.186 nan 8.280 nan 0.000 0.469 155 T N 1.561 116.050 114.554 -0.108 0.000 2.922 155 T HA 0.367 4.717 4.350 0.001 0.000 0.285 155 T C 0.139 174.860 174.700 0.035 0.000 1.005 155 T CA -1.134 60.993 62.100 0.044 0.000 1.061 155 T CB 1.168 70.049 68.868 0.022 0.000 1.007 155 T HN 0.503 nan 8.240 nan 0.000 0.502 156 S N 2.917 118.658 115.700 0.068 0.000 2.498 156 S HA 0.302 4.772 4.470 0.001 0.000 0.281 156 S C -0.066 174.548 174.600 0.022 0.000 1.265 156 S CA -0.377 57.852 58.200 0.049 0.000 1.071 156 S CB -0.213 63.014 63.200 0.046 0.000 0.894 156 S HN 0.782 nan 8.310 nan 0.000 0.491 157 K N 1.975 122.382 120.400 0.013 0.000 5.261 157 K HA -0.117 4.204 4.320 0.001 0.000 0.544 157 K C 0.999 177.580 176.600 -0.032 0.000 1.225 157 K CA 0.638 56.923 56.287 -0.003 0.000 1.394 157 K CB -1.562 30.937 32.500 -0.002 0.000 1.786 157 K HN 1.107 nan 8.250 nan 0.000 0.389 158 G N 2.155 110.933 108.800 -0.036 0.000 4.421 158 G HA2 -0.340 3.620 3.960 0.001 0.000 0.222 158 G HA3 -0.340 3.620 3.960 0.001 0.000 0.222 158 G C 0.701 175.453 174.900 -0.247 0.000 1.040 158 G CA 1.480 46.523 45.100 -0.094 0.000 0.609 158 G HN 0.725 nan 8.290 nan 0.000 0.792 159 D N -1.143 119.149 120.400 -0.179 0.000 2.232 159 D HA 0.409 5.050 4.640 0.001 0.000 0.242 159 D C 0.526 176.667 176.300 -0.265 0.000 1.330 159 D CA 0.810 54.709 54.000 -0.169 0.000 0.954 159 D CB 0.341 41.093 40.800 -0.080 0.000 1.202 159 D HN -0.006 nan 8.370 nan 0.000 0.530 160 T N 0.104 114.576 114.554 -0.137 0.000 2.886 160 T HA 0.514 4.864 4.350 0.001 0.000 0.292 160 T C -1.037 173.667 174.700 0.007 0.000 1.012 160 T CA -0.505 61.548 62.100 -0.078 0.000 0.982 160 T CB 0.784 69.603 68.868 -0.080 0.000 1.018 160 T HN 0.081 nan 8.240 nan 0.000 0.451 161 I N 3.057 123.679 120.570 0.088 0.000 2.412 161 I HA 0.310 4.480 4.170 0.001 0.000 0.296 161 I C 0.209 176.387 176.117 0.102 0.000 0.987 161 I CA -0.889 60.465 61.300 0.091 0.000 1.180 161 I CB 1.645 39.708 38.000 0.105 0.000 1.340 161 I HN 0.495 nan 8.210 nan 0.000 0.455 162 D N 5.937 126.375 120.400 0.063 0.000 2.558 162 D HA 0.082 4.723 4.640 0.001 0.000 0.221 162 D C 1.030 177.380 176.300 0.083 0.000 1.143 162 D CA 0.178 54.218 54.000 0.068 0.000 1.010 162 D CB 0.466 41.294 40.800 0.047 0.000 1.068 162 D HN 0.520 nan 8.370 nan 0.000 0.511 163 Q N 1.315 121.174 119.800 0.099 0.000 2.152 163 Q HA -0.176 4.164 4.340 0.001 0.000 0.206 163 Q C 1.892 177.922 176.000 0.050 0.000 0.985 163 Q CA 1.116 56.944 55.803 0.040 0.000 0.863 163 Q CB 0.366 29.113 28.738 0.015 0.000 0.904 163 Q HN 0.565 nan 8.270 nan 0.000 0.422 164 L N -0.913 120.380 121.223 0.117 0.000 2.023 164 L HA -0.076 4.264 4.340 0.001 0.000 0.205 164 L C 2.293 179.299 176.870 0.226 0.000 1.073 164 L CA 1.118 56.061 54.840 0.172 0.000 0.745 164 L CB -0.555 41.700 42.059 0.327 0.000 0.900 164 L HN 0.307 nan 8.230 nan 0.000 0.435 165 G N -0.965 108.023 108.800 0.313 0.000 2.471 165 G HA2 -0.213 3.747 3.960 0.001 0.000 0.219 165 G HA3 -0.213 3.747 3.960 0.001 0.000 0.219 165 G C 0.996 175.965 174.900 0.115 0.000 1.125 165 G CA 0.724 46.025 45.100 0.334 0.000 0.775 165 G HN 0.334 nan 8.290 nan 0.000 0.548 166 D N 0.403 120.844 120.400 0.067 0.000 2.202 166 D HA -0.065 4.575 4.640 0.001 0.000 0.214 166 D C 2.994 179.285 176.300 -0.015 0.000 0.967 166 D CA 1.412 55.423 54.000 0.018 0.000 0.871 166 D CB -0.787 40.017 40.800 0.007 0.000 1.020 166 D HN 0.271 nan 8.370 nan 0.000 0.474 167 V N 1.457 121.354 119.914 -0.028 0.000 2.392 167 V HA -0.240 3.881 4.120 0.001 0.000 0.249 167 V C 2.544 178.545 176.094 -0.156 0.000 1.059 167 V CA 1.610 63.867 62.300 -0.073 0.000 1.051 167 V CB -1.405 30.390 31.823 -0.046 0.000 0.658 167 V HN 0.298 nan 8.190 nan 0.000 0.455 168 I N 1.316 121.778 120.570 -0.180 0.000 2.286 168 I HA -0.213 3.957 4.170 0.001 0.000 0.248 168 I C 2.601 178.621 176.117 -0.163 0.000 1.115 168 I CA 2.338 63.494 61.300 -0.240 0.000 1.392 168 I CB -0.985 36.846 38.000 -0.280 0.000 1.065 168 I HN 0.556 nan 8.210 nan 0.000 0.418 169 E N 1.511 121.651 120.200 -0.101 0.000 2.265 169 E HA -0.307 4.043 4.350 0.001 0.000 0.196 169 E C 2.107 178.661 176.600 -0.077 0.000 0.996 169 E CA 1.302 57.651 56.400 -0.084 0.000 0.832 169 E CB -0.282 29.391 29.700 -0.045 0.000 0.756 169 E HN 0.579 nan 8.360 nan 0.000 0.491 170 Q N 0.361 120.125 119.800 -0.059 0.000 2.187 170 Q HA 0.086 4.426 4.340 0.001 0.000 0.199 170 Q C 1.896 177.860 176.000 -0.061 0.000 0.957 170 Q CA 1.273 57.069 55.803 -0.012 0.000 0.857 170 Q CB 0.107 28.843 28.738 -0.004 0.000 0.929 170 Q HN 0.472 nan 8.270 nan 0.000 0.453 171 I N -0.568 119.917 120.570 -0.141 0.000 2.584 171 I HA -0.154 4.016 4.170 0.001 0.000 0.255 171 I C 1.718 177.730 176.117 -0.174 0.000 1.145 171 I CA 0.543 61.738 61.300 -0.175 0.000 1.462 171 I CB 0.013 37.857 38.000 -0.260 0.000 1.102 171 I HN 0.031 nan 8.210 nan 0.000 0.433 172 K N 0.806 121.104 120.400 -0.170 0.000 2.026 172 K HA -0.153 4.167 4.320 0.001 0.000 0.208 172 K C 2.106 178.595 176.600 -0.186 0.000 1.048 172 K CA 2.161 58.348 56.287 -0.166 0.000 0.929 172 K CB -0.497 31.912 32.500 -0.151 0.000 0.713 172 K HN 0.415 nan 8.250 nan 0.000 0.439 173 T N -2.318 112.101 114.554 -0.225 0.000 3.067 173 T HA 0.011 4.362 4.350 0.001 0.000 0.257 173 T C 0.365 174.661 174.700 -0.673 0.000 1.105 173 T CA 0.444 62.309 62.100 -0.392 0.000 1.104 173 T CB 0.041 68.673 68.868 -0.394 0.000 0.925 173 T HN 0.077 nan 8.240 nan 0.000 0.498 174 H N 0.534 119.561 119.070 -0.071 0.000 2.514 174 H HA 0.295 4.852 4.556 0.001 0.000 0.226 174 H C -2.338 172.929 175.328 -0.101 0.000 1.421 174 H CA -1.781 54.237 56.048 -0.050 0.000 1.394 174 H CB 1.212 30.959 29.762 -0.025 0.000 1.701 174 H HN 0.180 nan 8.280 nan 0.000 0.515 175 P HA -0.220 nan 4.420 nan 0.000 0.220 175 P C 0.049 177.104 177.300 -0.409 0.000 1.149 175 P CA 1.621 64.524 63.100 -0.329 0.000 0.829 175 P CB -0.030 31.380 31.700 -0.484 0.000 0.772 176 Y N -1.750 118.532 120.300 -0.032 0.000 2.631 176 Y HA 0.405 4.956 4.550 0.001 0.000 0.361 176 Y C 0.580 176.461 175.900 -0.032 0.000 0.941 176 Y CA -0.436 57.621 58.100 -0.071 0.000 1.327 176 Y CB 0.137 38.562 38.460 -0.060 0.000 1.299 176 Y HN -0.245 nan 8.280 nan 0.000 0.578 177 S N 0.358 116.105 115.700 0.079 0.000 2.475 177 S HA 0.485 4.956 4.470 0.001 0.000 0.298 177 S C 0.539 175.187 174.600 0.081 0.000 1.119 177 S CA -0.744 57.496 58.200 0.066 0.000 1.085 177 S CB 0.640 63.861 63.200 0.034 0.000 1.028 177 S HN 0.583 nan 8.310 nan 0.000 0.489 178 R N 2.726 123.274 120.500 0.080 0.000 2.702 178 R HA 0.331 4.671 4.340 0.001 0.000 0.314 178 R C 0.551 176.883 176.300 0.053 0.000 1.152 178 R CA 0.014 56.174 56.100 0.099 0.000 1.097 178 R CB 0.250 30.609 30.300 0.099 0.000 1.343 178 R HN 0.396 nan 8.270 nan 0.000 0.575 179 R N 0.075 120.596 120.500 0.035 0.000 2.616 179 R HA 0.168 4.509 4.340 0.001 0.000 0.427 179 R C -0.568 175.736 176.300 0.008 0.000 1.030 179 R CA -0.349 55.753 56.100 0.003 0.000 1.133 179 R CB 0.687 30.976 30.300 -0.019 0.000 1.444 179 R HN -0.004 nan 8.270 nan 0.000 0.578 180 L N 1.917 123.170 121.223 0.050 0.000 2.480 180 L HA 0.264 4.604 4.340 0.001 0.000 0.243 180 L C -0.508 176.417 176.870 0.091 0.000 1.315 180 L CA 0.216 55.107 54.840 0.085 0.000 1.231 180 L CB -0.246 41.901 42.059 0.147 0.000 1.444 180 L HN 0.048 nan 8.230 nan 0.000 0.409 181 I N -0.092 120.466 120.570 -0.020 0.000 2.607 181 I HA 0.459 4.630 4.170 0.001 0.000 0.305 181 I C -0.094 175.885 176.117 -0.230 0.000 0.995 181 I CA -0.607 60.617 61.300 -0.127 0.000 1.148 181 I CB 2.110 40.036 38.000 -0.123 0.000 1.323 181 I HN -0.195 nan 8.210 nan 0.000 0.461 182 V N 3.220 122.858 119.914 -0.459 0.000 2.604 182 V HA 0.568 4.688 4.120 0.001 0.000 0.305 182 V C -0.482 175.438 176.094 -0.290 0.000 1.043 182 V CA -0.500 61.542 62.300 -0.430 0.000 0.888 182 V CB 1.941 33.321 31.823 -0.738 0.000 0.995 182 V HN 0.736 nan 8.190 nan 0.000 0.429 183 S N 2.402 118.017 115.700 -0.141 0.000 2.502 183 S HA 0.604 5.075 4.470 0.001 0.000 0.304 183 S C 0.670 175.444 174.600 0.290 0.000 1.097 183 S CA 0.056 58.284 58.200 0.046 0.000 1.045 183 S CB 1.803 65.010 63.200 0.011 0.000 1.019 183 S HN 0.970 nan 8.310 nan 0.000 0.481 184 A N 2.528 125.655 122.820 0.512 0.000 2.275 184 A HA 0.180 4.500 4.320 0.001 0.000 0.212 184 A C 0.133 178.097 177.584 0.633 0.000 1.201 184 A CA -0.245 52.194 52.037 0.670 0.000 0.843 184 A CB 0.097 19.548 19.000 0.751 0.000 0.873 184 A HN 0.813 nan 8.150 nan 0.000 0.492 185 W N 1.872 123.395 121.300 0.373 0.000 2.283 185 W HA 0.337 4.997 4.660 0.001 0.000 0.317 185 W C -1.035 175.728 176.519 0.406 0.000 1.042 185 W CA -0.810 56.712 57.345 0.295 0.000 1.348 185 W CB 0.529 30.107 29.460 0.197 0.000 1.216 185 W HN 0.150 nan 8.180 nan 0.000 0.404 186 N N 7.660 126.477 118.700 0.195 0.000 2.422 186 N HA 0.201 4.941 4.740 0.001 0.000 0.266 186 N C -1.601 173.817 175.510 -0.152 0.000 1.007 186 N CA -1.671 51.488 53.050 0.181 0.000 0.941 186 N CB 2.005 40.435 38.487 -0.094 0.000 1.115 186 N HN 0.243 nan 8.380 nan 0.000 0.492 187 P HA 0.071 nan 4.420 nan 0.000 0.257 187 P C 0.506 177.760 177.300 -0.076 0.000 1.281 187 P CA 0.450 63.490 63.100 -0.099 0.000 0.826 187 P CB 0.706 32.473 31.700 0.112 0.000 1.237 188 E N 1.685 121.840 120.200 -0.075 0.000 2.057 188 E HA -0.107 4.244 4.350 0.001 0.000 0.190 188 E C 0.654 177.188 176.600 -0.110 0.000 0.969 188 E CA 1.081 57.442 56.400 -0.065 0.000 0.812 188 E CB 0.012 29.686 29.700 -0.044 0.000 0.777 188 E HN 0.172 nan 8.360 nan 0.000 0.455 189 D N -0.216 120.085 120.400 -0.165 0.000 2.342 189 D HA -0.014 4.626 4.640 0.001 0.000 0.221 189 D C 1.321 177.489 176.300 -0.221 0.000 1.101 189 D CA -0.046 53.843 54.000 -0.186 0.000 0.837 189 D CB 0.878 41.544 40.800 -0.222 0.000 0.938 189 D HN 0.010 nan 8.370 nan 0.000 0.508 190 V N 1.388 121.145 119.914 -0.263 0.000 2.719 190 V HA -0.000 4.120 4.120 0.001 0.000 0.252 190 V C -0.539 175.438 176.094 -0.194 0.000 1.065 190 V CA 1.036 63.138 62.300 -0.329 0.000 1.086 190 V CB -0.352 31.126 31.823 -0.576 0.000 0.700 190 V HN 0.289 nan 8.190 nan 0.000 0.467 191 P HA -0.041 nan 4.420 nan 0.000 0.227 191 P C 0.975 178.245 177.300 -0.051 0.000 1.161 191 P CA 1.083 64.147 63.100 -0.060 0.000 0.788 191 P CB -0.361 31.321 31.700 -0.030 0.000 0.822 192 T N -2.302 112.210 114.554 -0.071 0.000 3.535 192 T HA 0.427 4.778 4.350 0.001 0.000 0.238 192 T C 0.387 175.042 174.700 -0.075 0.000 0.909 192 T CA -0.019 62.044 62.100 -0.062 0.000 0.928 192 T CB -0.900 67.922 68.868 -0.076 0.000 1.134 192 T HN 0.008 nan 8.240 nan 0.000 0.627 193 M N 0.023 119.582 119.600 -0.068 0.000 2.433 193 M HA 0.601 5.082 4.480 0.001 0.000 0.290 193 M C 0.862 177.154 176.300 -0.014 0.000 1.173 193 M CA -0.848 54.406 55.300 -0.077 0.000 0.905 193 M CB 2.072 34.586 32.600 -0.144 0.000 1.692 193 M HN 0.159 nan 8.290 nan 0.000 0.462 194 A N 2.894 125.729 122.820 0.024 0.000 1.874 194 A HA 0.201 4.522 4.320 0.001 0.000 0.214 194 A C 0.630 178.303 177.584 0.147 0.000 1.189 194 A CA 0.942 53.064 52.037 0.142 0.000 0.615 194 A CB 0.267 19.438 19.000 0.284 0.000 0.830 194 A HN 0.629 nan 8.150 nan 0.000 0.443 195 L N 1.052 122.262 121.223 -0.021 0.000 2.490 195 L HA 0.317 4.657 4.340 0.001 0.000 0.256 195 L C -2.806 174.014 176.870 -0.083 0.000 1.089 195 L CA -1.943 52.867 54.840 -0.050 0.000 0.916 195 L CB 1.462 43.344 42.059 -0.295 0.000 1.188 195 L HN 0.048 nan 8.230 nan 0.000 0.476 196 P HA -0.035 nan 4.420 nan 0.000 0.260 196 P C -2.403 174.987 177.300 0.150 0.000 1.147 196 P CA -0.364 62.726 63.100 -0.016 0.000 0.758 196 P CB -0.324 31.429 31.700 0.089 0.000 0.744 197 P HA -0.001 nan 4.420 nan 0.000 0.266 197 P C 0.426 177.943 177.300 0.361 0.000 1.195 197 P CA 0.095 63.344 63.100 0.249 0.000 0.768 197 P CB 0.391 32.289 31.700 0.330 0.000 0.838 198 C N 0.588 120.019 119.300 0.218 0.000 2.518 198 C HA 0.017 4.477 4.460 0.001 0.000 0.283 198 C C 1.000 175.992 174.990 0.003 0.000 1.351 198 C CA 0.327 59.378 59.018 0.056 0.000 1.745 198 C CB -1.494 26.159 27.740 -0.146 0.000 2.107 198 C HN 0.652 nan 8.230 nan 0.000 0.502 199 H N 1.007 120.275 119.070 0.330 0.000 3.109 199 H HA 0.103 4.659 4.556 0.001 0.000 0.266 199 H C 1.245 176.786 175.328 0.356 0.000 1.334 199 H CA -0.147 56.005 56.048 0.173 0.000 1.456 199 H CB 0.452 30.239 29.762 0.043 0.000 1.587 199 H HN 0.263 nan 8.280 nan 0.000 0.500 200 T N 2.854 117.633 114.554 0.374 0.000 2.821 200 T HA -0.052 4.299 4.350 0.001 0.000 0.267 200 T C 0.407 175.316 174.700 0.348 0.000 1.046 200 T CA 0.895 63.209 62.100 0.357 0.000 1.139 200 T CB -0.018 68.937 68.868 0.145 0.000 0.871 200 T HN 0.408 nan 8.240 nan 0.000 0.454 201 L N -1.445 119.962 121.223 0.308 0.000 2.775 201 L HA 0.692 5.032 4.340 0.001 0.000 0.263 201 L C -1.777 175.255 176.870 0.271 0.000 1.017 201 L CA -1.786 53.179 54.840 0.208 0.000 0.891 201 L CB 1.110 43.193 42.059 0.040 0.000 1.482 201 L HN 0.167 nan 8.230 nan 0.000 0.410 202 Y N -1.370 118.905 120.300 -0.042 0.000 2.644 202 Y HA 0.872 5.423 4.550 0.001 0.000 0.338 202 Y C -1.020 174.772 175.900 -0.179 0.000 1.119 202 Y CA -0.968 57.052 58.100 -0.133 0.000 1.060 202 Y CB 1.421 39.772 38.460 -0.181 0.000 1.294 202 Y HN 0.971 nan 8.280 nan 0.000 0.472 203 Q N 1.262 120.990 119.800 -0.121 0.000 2.268 203 Q HA 0.531 4.871 4.340 0.001 0.000 0.266 203 Q C -2.202 173.783 176.000 -0.025 0.000 1.006 203 Q CA -0.508 55.247 55.803 -0.080 0.000 0.824 203 Q CB 1.804 30.534 28.738 -0.013 0.000 1.306 203 Q HN 0.676 nan 8.270 nan 0.000 0.424 204 F N 1.965 121.968 119.950 0.090 0.000 2.364 204 F HA 0.607 5.134 4.527 0.001 0.000 0.316 204 F C -0.450 175.462 175.800 0.186 0.000 1.133 204 F CA -0.484 57.592 58.000 0.128 0.000 1.051 204 F CB 0.843 39.893 39.000 0.083 0.000 1.342 204 F HN 0.538 nan 8.300 nan 0.000 0.507 205 Y N -0.203 120.225 120.300 0.213 0.000 2.333 205 Y HA 0.495 5.045 4.550 0.001 0.000 0.319 205 Y C -1.957 173.973 175.900 0.049 0.000 1.200 205 Y CA -1.212 56.952 58.100 0.107 0.000 1.084 205 Y CB 0.682 39.198 38.460 0.093 0.000 1.268 205 Y HN 0.324 nan 8.280 nan 0.000 0.422 206 V N 7.170 126.888 119.914 -0.326 0.000 2.389 206 V HA 0.279 4.399 4.120 0.001 0.000 0.264 206 V C -0.452 175.348 176.094 -0.489 0.000 1.049 206 V CA -0.184 61.902 62.300 -0.356 0.000 0.932 206 V CB 0.092 31.657 31.823 -0.430 0.000 1.011 206 V HN 0.799 nan 8.190 nan 0.000 0.475 207 N N 3.208 121.785 118.700 -0.205 0.000 2.530 207 N HA 0.308 5.048 4.740 0.001 0.000 0.283 207 N C -0.376 175.133 175.510 -0.001 0.000 1.238 207 N CA -1.039 51.984 53.050 -0.046 0.000 0.971 207 N CB 0.302 38.913 38.487 0.206 0.000 1.195 207 N HN 0.564 nan 8.380 nan 0.000 0.583 208 D N 0.357 120.794 120.400 0.061 0.000 3.011 208 D HA 0.003 4.643 4.640 0.001 0.000 0.268 208 D C 0.893 177.207 176.300 0.023 0.000 1.410 208 D CA 0.986 55.019 54.000 0.054 0.000 1.475 208 D CB -1.010 39.828 40.800 0.065 0.000 1.180 208 D HN 0.914 nan 8.370 nan 0.000 0.569 209 G N 1.750 110.539 108.800 -0.018 0.000 2.175 209 G HA2 -0.296 3.664 3.960 0.001 0.000 0.244 209 G HA3 -0.296 3.664 3.960 0.001 0.000 0.244 209 G C 0.212 175.101 174.900 -0.018 0.000 0.982 209 G CA 0.447 45.533 45.100 -0.024 0.000 0.641 209 G HN 0.677 nan 8.290 nan 0.000 0.527 210 K N -0.609 119.786 120.400 -0.008 0.000 2.426 210 K HA 0.839 5.160 4.320 0.001 0.000 0.251 210 K C -0.985 175.637 176.600 0.036 0.000 0.941 210 K CA -1.299 54.999 56.287 0.020 0.000 0.808 210 K CB 2.711 35.242 32.500 0.051 0.000 1.265 210 K HN 0.296 nan 8.250 nan 0.000 0.432 211 L N 1.298 122.554 121.223 0.054 0.000 2.307 211 L HA 0.436 4.776 4.340 0.001 0.000 0.282 211 L C -0.924 176.041 176.870 0.158 0.000 1.051 211 L CA 0.223 55.120 54.840 0.095 0.000 0.804 211 L CB 1.826 43.931 42.059 0.076 0.000 1.197 211 L HN 0.872 nan 8.230 nan 0.000 0.431 212 S N 4.153 119.994 115.700 0.235 0.000 2.704 212 S HA 0.802 5.272 4.470 0.001 0.000 0.296 212 S C -1.405 173.353 174.600 0.263 0.000 1.138 212 S CA -0.627 57.709 58.200 0.227 0.000 0.875 212 S CB 1.965 65.282 63.200 0.194 0.000 1.151 212 S HN 0.665 nan 8.310 nan 0.000 0.500 213 L N 1.763 123.110 121.223 0.205 0.000 2.482 213 L HA 0.635 4.975 4.340 0.001 0.000 0.263 213 L C -1.421 175.502 176.870 0.087 0.000 0.957 213 L CA -0.311 54.602 54.840 0.122 0.000 0.836 213 L CB 2.016 44.130 42.059 0.092 0.000 1.324 213 L HN 0.770 nan 8.230 nan 0.000 0.406 214 Q N 4.125 123.924 119.800 -0.002 0.000 2.365 214 Q HA 0.672 5.013 4.340 0.001 0.000 0.269 214 Q C -2.133 173.829 176.000 -0.063 0.000 1.061 214 Q CA -0.693 55.057 55.803 -0.088 0.000 0.816 214 Q CB 2.328 31.021 28.738 -0.075 0.000 1.325 214 Q HN 0.801 nan 8.270 nan 0.000 0.446 215 L N 4.156 125.288 121.223 -0.152 0.000 2.385 215 L HA 0.492 4.833 4.340 0.001 0.000 0.273 215 L C -1.811 175.020 176.870 -0.066 0.000 0.990 215 L CA -0.999 53.760 54.840 -0.135 0.000 0.821 215 L CB 1.538 43.362 42.059 -0.392 0.000 1.279 215 L HN 0.894 nan 8.230 nan 0.000 0.412 216 Y N 4.227 124.476 120.300 -0.086 0.000 2.454 216 Y HA 0.256 4.807 4.550 0.001 0.000 0.345 216 Y C 0.001 175.877 175.900 -0.040 0.000 0.970 216 Y CA -0.091 57.969 58.100 -0.066 0.000 1.204 216 Y CB 0.985 39.416 38.460 -0.047 0.000 1.122 216 Y HN 0.578 nan 8.280 nan 0.000 0.514 217 Q N 6.340 125.936 119.800 -0.341 0.000 2.360 217 Q HA 0.213 4.553 4.340 0.001 0.000 0.254 217 Q C 0.923 176.795 176.000 -0.213 0.000 0.975 217 Q CA -0.561 55.152 55.803 -0.151 0.000 0.912 217 Q CB 0.718 29.386 28.738 -0.117 0.000 1.212 217 Q HN 0.920 nan 8.270 nan 0.000 0.452 218 R N 1.333 121.825 120.500 -0.014 0.000 2.152 218 R HA 0.051 4.391 4.340 0.001 0.000 0.232 218 R C 0.201 176.556 176.300 0.091 0.000 1.117 218 R CA 0.562 56.695 56.100 0.055 0.000 0.981 218 R CB 0.193 30.560 30.300 0.112 0.000 0.870 218 R HN 0.288 nan 8.270 nan 0.000 0.451 219 S N -0.770 114.985 115.700 0.091 0.000 2.563 219 S HA 0.633 5.103 4.470 0.001 0.000 0.279 219 S C -1.954 172.666 174.600 0.033 0.000 1.155 219 S CA -0.382 57.880 58.200 0.102 0.000 0.928 219 S CB 1.943 65.263 63.200 0.200 0.000 1.107 219 S HN 0.438 nan 8.310 nan 0.000 0.462 220 A N 2.968 125.688 122.820 -0.167 0.000 2.429 220 A HA 0.555 4.875 4.320 0.001 0.000 0.289 220 A C -1.181 176.166 177.584 -0.396 0.000 1.043 220 A CA -0.608 51.395 52.037 -0.057 0.000 0.722 220 A CB 1.283 20.439 19.000 0.259 0.000 1.243 220 A HN 0.686 nan 8.150 nan 0.000 0.415 221 D N 3.792 124.141 120.400 -0.085 0.000 2.470 221 D HA 0.160 4.801 4.640 0.001 0.000 0.226 221 D C 1.208 177.641 176.300 0.222 0.000 1.196 221 D CA -0.229 53.861 54.000 0.150 0.000 0.979 221 D CB -0.350 40.715 40.800 0.440 0.000 1.059 221 D HN 0.479 nan 8.370 nan 0.000 0.515 222 I N 2.085 122.749 120.570 0.156 0.000 2.130 222 I HA -0.392 3.778 4.170 0.001 0.000 0.241 222 I C 1.943 178.294 176.117 0.390 0.000 1.023 222 I CA 1.499 62.935 61.300 0.227 0.000 1.293 222 I CB -0.421 37.646 38.000 0.111 0.000 1.001 222 I HN 0.370 nan 8.210 nan 0.000 0.407 223 F N 1.072 121.153 119.950 0.218 0.000 2.074 223 F HA -0.078 4.449 4.527 0.001 0.000 0.293 223 F C 2.111 177.998 175.800 0.144 0.000 1.116 223 F CA 1.558 59.668 58.000 0.184 0.000 1.212 223 F CB -0.357 38.675 39.000 0.054 0.000 0.998 223 F HN -0.144 nan 8.300 nan 0.000 0.471 224 L N -0.537 120.570 121.223 -0.194 0.000 2.554 224 L HA 0.135 4.476 4.340 0.001 0.000 0.226 224 L C 1.983 178.882 176.870 0.048 0.000 1.137 224 L CA 1.063 55.727 54.840 -0.293 0.000 0.863 224 L CB -0.785 41.196 42.059 -0.130 0.000 0.985 224 L HN 0.486 nan 8.230 nan 0.000 0.451 225 G N -1.772 107.132 108.800 0.173 0.000 2.633 225 G HA2 0.034 3.994 3.960 0.001 0.000 0.198 225 G HA3 0.034 3.994 3.960 0.001 0.000 0.198 225 G C 1.255 176.331 174.900 0.294 0.000 1.198 225 G CA 0.140 45.375 45.100 0.226 0.000 0.685 225 G HN -0.018 nan 8.290 nan 0.000 0.868 226 V N 2.103 122.194 119.914 0.296 0.000 2.307 226 V HA -0.054 4.067 4.120 0.001 0.000 0.245 226 V C 0.179 176.390 176.094 0.195 0.000 1.045 226 V CA 2.212 64.708 62.300 0.326 0.000 1.024 226 V CB -1.065 31.011 31.823 0.421 0.000 0.651 226 V HN 0.136 nan 8.190 nan 0.000 0.449 227 P HA -0.240 nan 4.420 nan 0.000 0.226 227 P C 1.528 178.784 177.300 -0.073 0.000 1.154 227 P CA 2.033 65.035 63.100 -0.162 0.000 0.901 227 P CB -0.165 31.410 31.700 -0.209 0.000 0.788 228 F N -1.261 118.683 119.950 -0.009 0.000 2.187 228 F HA -0.017 4.511 4.527 0.001 0.000 0.295 228 F C 2.174 178.003 175.800 0.049 0.000 1.091 228 F CA 1.253 59.264 58.000 0.019 0.000 1.308 228 F CB -0.939 38.085 39.000 0.040 0.000 1.030 228 F HN -0.055 nan 8.300 nan 0.000 0.487 229 N N 0.354 119.240 118.700 0.311 0.000 2.331 229 N HA -0.093 4.647 4.740 0.001 0.000 0.180 229 N C 1.827 177.422 175.510 0.141 0.000 1.019 229 N CA 0.843 54.050 53.050 0.261 0.000 0.881 229 N CB -0.093 38.599 38.487 0.342 0.000 0.972 229 N HN 0.234 nan 8.380 nan 0.000 0.435 230 I N 0.974 121.607 120.570 0.106 0.000 2.315 230 I HA -0.186 3.985 4.170 0.001 0.000 0.248 230 I C 2.272 178.160 176.117 -0.383 0.000 1.117 230 I CA 0.799 62.043 61.300 -0.094 0.000 1.404 230 I CB -0.116 37.792 38.000 -0.153 0.000 1.071 230 I HN 0.142 nan 8.210 nan 0.000 0.419 231 A N -0.482 122.185 122.820 -0.256 0.000 2.095 231 A HA 0.010 4.331 4.320 0.001 0.000 0.212 231 A C 2.354 179.904 177.584 -0.055 0.000 1.162 231 A CA 0.722 52.605 52.037 -0.257 0.000 0.753 231 A CB -0.227 18.722 19.000 -0.085 0.000 0.840 231 A HN 0.312 nan 8.150 nan 0.000 0.468 232 S N -0.647 115.011 115.700 -0.071 0.000 2.357 232 S HA -0.114 4.357 4.470 0.001 0.000 0.221 232 S C 1.617 176.001 174.600 -0.360 0.000 1.031 232 S CA 1.332 59.437 58.200 -0.159 0.000 0.982 232 S CB -0.573 62.541 63.200 -0.144 0.000 0.853 232 S HN 0.656 nan 8.310 nan 0.000 0.458 233 Y N 1.301 121.354 120.300 -0.412 0.000 2.519 233 Y HA 0.315 4.865 4.550 0.001 0.000 0.287 233 Y C 2.314 177.791 175.900 -0.706 0.000 1.128 233 Y CA 0.138 57.905 58.100 -0.556 0.000 1.282 233 Y CB -0.398 37.684 38.460 -0.630 0.000 1.027 233 Y HN 0.287 nan 8.280 nan 0.000 0.551 234 A N -0.959 121.451 122.820 -0.683 0.000 2.251 234 A HA 0.064 4.384 4.320 0.001 0.000 0.209 234 A C 1.863 179.556 177.584 0.182 0.000 1.187 234 A CA 0.407 52.198 52.037 -0.410 0.000 0.823 234 A CB -0.487 18.217 19.000 -0.493 0.000 0.846 234 A HN 0.382 nan 8.150 nan 0.000 0.486 235 L N -0.513 120.818 121.223 0.181 0.000 2.062 235 L HA 0.067 4.408 4.340 0.001 0.000 0.202 235 L C 2.062 178.984 176.870 0.086 0.000 1.079 235 L CA 1.423 56.395 54.840 0.219 0.000 0.755 235 L CB -0.576 41.539 42.059 0.092 0.000 0.913 235 L HN 0.345 nan 8.230 nan 0.000 0.445 236 L N -0.653 120.551 121.223 -0.032 0.000 2.189 236 L HA -0.232 4.109 4.340 0.001 0.000 0.214 236 L C 2.073 178.984 176.870 0.069 0.000 1.097 236 L CA 2.349 57.183 54.840 -0.011 0.000 0.764 236 L CB -1.080 40.904 42.059 -0.124 0.000 0.900 236 L HN 0.413 nan 8.230 nan 0.000 0.436 237 T N -1.154 113.429 114.554 0.049 0.000 2.737 237 T HA -0.187 4.163 4.350 0.001 0.000 0.265 237 T C 1.617 176.361 174.700 0.073 0.000 1.038 237 T CA 1.628 63.784 62.100 0.093 0.000 1.144 237 T CB -0.367 68.515 68.868 0.025 0.000 0.866 237 T HN 0.536 nan 8.240 nan 0.000 0.434 238 H N -0.201 118.913 119.070 0.073 0.000 2.489 238 H HA 0.062 4.618 4.556 0.001 0.000 0.293 238 H C 1.791 177.130 175.328 0.019 0.000 1.066 238 H CA 0.588 56.665 56.048 0.050 0.000 1.305 238 H CB 0.051 29.822 29.762 0.016 0.000 1.386 238 H HN 0.078 nan 8.280 nan 0.000 0.551 239 L N -0.157 121.128 121.223 0.102 0.000 2.145 239 L HA -0.051 4.290 4.340 0.001 0.000 0.201 239 L C 2.453 179.322 176.870 -0.002 0.000 1.075 239 L CA 0.934 55.765 54.840 -0.014 0.000 0.773 239 L CB -0.457 41.555 42.059 -0.078 0.000 0.936 239 L HN 0.300 nan 8.230 nan 0.000 0.451 240 V N -2.574 117.349 119.914 0.014 0.000 2.809 240 V HA -0.035 4.086 4.120 0.001 0.000 0.256 240 V C 2.358 178.434 176.094 -0.031 0.000 1.080 240 V CA 1.264 63.531 62.300 -0.055 0.000 1.102 240 V CB -1.144 30.627 31.823 -0.086 0.000 0.705 240 V HN 0.261 nan 8.190 nan 0.000 0.475 241 A N 0.072 122.918 122.820 0.044 0.000 1.933 241 A HA -0.257 4.064 4.320 0.001 0.000 0.218 241 A C 2.118 179.752 177.584 0.083 0.000 1.175 241 A CA 2.187 54.256 52.037 0.052 0.000 0.628 241 A CB -1.098 17.958 19.000 0.094 0.000 0.814 241 A HN 0.788 nan 8.150 nan 0.000 0.444 242 H N -0.381 118.690 119.070 0.001 0.000 2.319 242 H HA -0.128 4.429 4.556 0.001 0.000 0.299 242 H C 2.035 177.375 175.328 0.020 0.000 1.092 242 H CA 2.149 58.207 56.048 0.017 0.000 1.302 242 H CB -0.060 29.689 29.762 -0.020 0.000 1.373 242 H HN 0.657 nan 8.280 nan 0.000 0.497 243 E N -0.956 119.228 120.200 -0.028 0.000 2.086 243 E HA -0.079 4.271 4.350 0.001 0.000 0.190 243 E C 1.759 178.280 176.600 -0.132 0.000 0.975 243 E CA 0.908 57.237 56.400 -0.118 0.000 0.813 243 E CB -0.087 29.501 29.700 -0.188 0.000 0.768 243 E HN 0.484 nan 8.360 nan 0.000 0.457 244 C N 0.944 120.166 119.300 -0.129 0.000 2.485 244 C HA 0.142 4.602 4.460 0.001 0.000 0.283 244 C C 1.525 176.450 174.990 -0.109 0.000 1.478 244 C CA 0.582 59.519 59.018 -0.135 0.000 1.741 244 C CB -1.567 26.085 27.740 -0.147 0.000 1.675 244 C HN 0.728 nan 8.230 nan 0.000 0.573 245 G N 0.473 109.221 108.800 -0.088 0.000 2.249 245 G HA2 -0.260 3.700 3.960 0.001 0.000 0.273 245 G HA3 -0.260 3.700 3.960 0.001 0.000 0.273 245 G C -0.093 174.781 174.900 -0.043 0.000 1.036 245 G CA 0.284 45.343 45.100 -0.068 0.000 0.824 245 G HN 0.559 nan 8.290 nan 0.000 0.504 246 L N -1.104 120.102 121.223 -0.028 0.000 2.299 246 L HA 0.689 5.030 4.340 0.001 0.000 0.268 246 L C 0.663 177.547 176.870 0.023 0.000 1.012 246 L CA -1.267 53.561 54.840 -0.019 0.000 0.816 246 L CB 1.032 43.066 42.059 -0.042 0.000 1.355 246 L HN 0.089 nan 8.230 nan 0.000 0.457 247 E N -0.192 120.025 120.200 0.027 0.000 2.284 247 E HA 0.437 4.787 4.350 0.001 0.000 0.255 247 E C -1.322 175.313 176.600 0.059 0.000 1.052 247 E CA -0.605 55.827 56.400 0.053 0.000 0.904 247 E CB 2.470 32.199 29.700 0.047 0.000 1.217 247 E HN 0.147 nan 8.360 nan 0.000 0.438 248 V N 0.158 120.112 119.914 0.067 0.000 2.540 248 V HA 0.611 4.732 4.120 0.001 0.000 0.302 248 V C 0.085 176.208 176.094 0.049 0.000 1.035 248 V CA 0.137 62.458 62.300 0.036 0.000 0.873 248 V CB 1.363 33.175 31.823 -0.019 0.000 0.992 248 V HN 0.790 nan 8.190 nan 0.000 0.428 249 G N 4.954 113.792 108.800 0.064 0.000 2.560 249 G HA2 0.394 4.354 3.960 0.001 0.000 0.212 249 G HA3 0.394 4.354 3.960 0.001 0.000 0.212 249 G C -0.145 174.818 174.900 0.106 0.000 2.038 249 G CA -0.137 45.017 45.100 0.089 0.000 0.728 249 G HN 0.622 nan 8.290 nan 0.000 0.784 250 E N -0.369 119.906 120.200 0.126 0.000 2.207 250 E HA 0.466 4.816 4.350 0.001 0.000 0.270 250 E C -1.842 174.881 176.600 0.205 0.000 0.927 250 E CA -0.767 55.721 56.400 0.147 0.000 0.799 250 E CB 2.807 32.563 29.700 0.094 0.000 1.172 250 E HN 0.141 nan 8.360 nan 0.000 0.404 251 F N 4.179 124.184 119.950 0.092 0.000 2.388 251 F HA 0.359 4.887 4.527 0.001 0.000 0.358 251 F C -0.935 174.953 175.800 0.146 0.000 1.122 251 F CA -1.198 56.849 58.000 0.078 0.000 1.056 251 F CB 0.419 39.441 39.000 0.037 0.000 1.155 251 F HN 0.270 nan 8.300 nan 0.000 0.461 252 I N 6.295 126.543 120.570 -0.536 0.000 2.321 252 I HA 0.187 4.357 4.170 0.001 0.000 0.291 252 I C -0.550 175.156 176.117 -0.685 0.000 0.998 252 I CA -0.466 60.563 61.300 -0.452 0.000 1.227 252 I CB 1.076 38.939 38.000 -0.228 0.000 1.368 252 I HN 0.641 nan 8.210 nan 0.000 0.466 253 H N 4.554 123.268 119.070 -0.595 0.000 2.519 253 H HA 0.415 4.971 4.556 0.001 0.000 0.316 253 H C -0.598 174.563 175.328 -0.277 0.000 1.065 253 H CA -0.155 55.593 56.048 -0.501 0.000 1.264 253 H CB 1.079 30.694 29.762 -0.245 0.000 1.413 253 H HN 0.576 nan 8.280 nan 0.000 0.465 254 T N 5.298 119.803 114.554 -0.082 0.000 2.888 254 T HA 0.346 4.697 4.350 0.001 0.000 0.284 254 T C -1.079 173.542 174.700 -0.133 0.000 1.017 254 T CA -0.439 61.645 62.100 -0.027 0.000 1.022 254 T CB 0.626 69.481 68.868 -0.023 0.000 1.013 254 T HN 0.286 nan 8.240 nan 0.000 0.465 255 F N 0.401 120.223 119.950 -0.213 0.000 2.540 255 F HA 0.610 5.138 4.527 0.001 0.000 0.317 255 F C 1.014 176.592 175.800 -0.370 0.000 1.104 255 F CA -0.909 56.927 58.000 -0.272 0.000 0.913 255 F CB 1.623 40.542 39.000 -0.136 0.000 1.170 255 F HN 0.704 nan 8.300 nan 0.000 0.450 256 G N 0.369 109.050 108.800 -0.198 0.000 2.832 256 G HA2 -0.057 3.904 3.960 0.001 0.000 0.187 256 G HA3 -0.057 3.904 3.960 0.001 0.000 0.187 256 G C -0.326 174.738 174.900 0.273 0.000 1.817 256 G CA -0.115 44.987 45.100 0.004 0.000 0.896 256 G HN 0.588 nan 8.290 nan 0.000 0.453 257 D N 1.891 122.508 120.400 0.360 0.000 2.383 257 D HA 0.388 5.029 4.640 0.001 0.000 0.245 257 D C 0.094 176.478 176.300 0.140 0.000 1.263 257 D CA -0.186 54.001 54.000 0.312 0.000 0.936 257 D CB 0.476 41.432 40.800 0.260 0.000 1.053 257 D HN 0.248 nan 8.370 nan 0.000 0.507 258 A N 5.511 128.356 122.820 0.041 0.000 2.320 258 A HA 0.376 4.697 4.320 0.001 0.000 0.287 258 A C -0.131 177.401 177.584 -0.086 0.000 1.181 258 A CA -0.430 51.530 52.037 -0.129 0.000 0.831 258 A CB 0.441 19.206 19.000 -0.390 0.000 1.102 258 A HN 0.771 nan 8.150 nan 0.000 0.513 259 H N 0.513 119.549 119.070 -0.057 0.000 2.946 259 H HA 0.710 5.266 4.556 0.001 0.000 0.365 259 H C -1.898 173.394 175.328 -0.060 0.000 1.197 259 H CA -1.139 54.851 56.048 -0.097 0.000 1.131 259 H CB 1.614 31.259 29.762 -0.196 0.000 1.849 259 H HN 0.486 nan 8.280 nan 0.000 0.555 260 L N 2.444 123.773 121.223 0.176 0.000 2.319 260 L HA 0.245 4.585 4.340 0.001 0.000 0.281 260 L C -1.047 175.949 176.870 0.211 0.000 1.005 260 L CA -0.909 54.070 54.840 0.232 0.000 0.828 260 L CB 0.850 43.036 42.059 0.211 0.000 1.227 260 L HN 0.509 nan 8.230 nan 0.000 0.415 261 Y N 3.065 123.562 120.300 0.328 0.000 2.511 261 Y HA -0.058 4.493 4.550 0.001 0.000 0.332 261 Y C 1.022 176.985 175.900 0.105 0.000 1.177 261 Y CA 0.522 58.697 58.100 0.125 0.000 1.422 261 Y CB 1.358 39.865 38.460 0.077 0.000 1.271 261 Y HN 0.370 nan 8.280 nan 0.000 0.550 262 V N 3.737 123.806 119.914 0.257 0.000 2.343 262 V HA -0.324 3.797 4.120 0.001 0.000 0.247 262 V C 1.647 177.852 176.094 0.184 0.000 1.051 262 V CA 2.258 64.721 62.300 0.272 0.000 1.036 262 V CB -0.410 31.590 31.823 0.294 0.000 0.654 262 V HN 0.989 nan 8.190 nan 0.000 0.451 263 N N -0.569 118.161 118.700 0.051 0.000 2.659 263 N HA -0.211 4.529 4.740 0.001 0.000 0.194 263 N C 1.181 176.736 175.510 0.075 0.000 1.140 263 N CA 1.780 54.832 53.050 0.003 0.000 0.936 263 N CB -0.923 37.504 38.487 -0.099 0.000 0.970 263 N HN 0.769 nan 8.380 nan 0.000 0.449 264 H N -1.609 117.553 119.070 0.153 0.000 2.705 264 H HA 0.284 4.840 4.556 0.001 0.000 0.269 264 H C 1.033 176.310 175.328 -0.085 0.000 0.998 264 H CA -0.523 55.565 56.048 0.067 0.000 1.193 264 H CB 0.462 30.359 29.762 0.224 0.000 1.485 264 H HN 0.002 nan 8.280 nan 0.000 0.521 265 L N 1.019 122.304 121.223 0.104 0.000 2.081 265 L HA -0.222 4.119 4.340 0.001 0.000 0.212 265 L C 1.686 178.528 176.870 -0.047 0.000 1.080 265 L CA 1.646 56.497 54.840 0.018 0.000 0.754 265 L CB -0.230 41.858 42.059 0.049 0.000 0.893 265 L HN 0.362 nan 8.230 nan 0.000 0.433 266 D N -1.426 118.954 120.400 -0.032 0.000 2.162 266 D HA -0.138 4.502 4.640 0.001 0.000 0.203 266 D C 2.226 178.472 176.300 -0.090 0.000 0.967 266 D CA 0.721 54.694 54.000 -0.045 0.000 0.840 266 D CB 0.062 40.854 40.800 -0.013 0.000 0.972 266 D HN 0.329 nan 8.370 nan 0.000 0.482 267 Q N 0.574 120.285 119.800 -0.148 0.000 2.084 267 Q HA -0.072 4.268 4.340 0.001 0.000 0.202 267 Q C 2.146 177.934 176.000 -0.353 0.000 0.978 267 Q CA 0.587 56.244 55.803 -0.242 0.000 0.844 267 Q CB -0.227 28.294 28.738 -0.362 0.000 0.898 267 Q HN 0.270 nan 8.270 nan 0.000 0.426 268 I N 0.211 120.494 120.570 -0.479 0.000 2.676 268 I HA -0.175 3.995 4.170 0.001 0.000 0.259 268 I C 1.329 177.358 176.117 -0.148 0.000 1.194 268 I CA 1.153 62.261 61.300 -0.320 0.000 1.473 268 I CB 0.059 37.888 38.000 -0.284 0.000 1.096 268 I HN 0.020 nan 8.210 nan 0.000 0.443 269 K N 0.337 120.659 120.400 -0.129 0.000 2.026 269 K HA -0.204 4.116 4.320 0.001 0.000 0.208 269 K C 2.038 178.595 176.600 -0.072 0.000 1.048 269 K CA 1.283 57.516 56.287 -0.090 0.000 0.929 269 K CB -0.472 31.983 32.500 -0.075 0.000 0.713 269 K HN 0.335 nan 8.250 nan 0.000 0.439 270 E N 2.101 122.260 120.200 -0.067 0.000 2.049 270 E HA -0.249 4.101 4.350 0.001 0.000 0.198 270 E C 2.009 178.578 176.600 -0.051 0.000 1.007 270 E CA 1.989 58.361 56.400 -0.046 0.000 0.809 270 E CB -0.077 29.609 29.700 -0.024 0.000 0.749 270 E HN 0.515 nan 8.360 nan 0.000 0.450 271 Q N 0.035 119.815 119.800 -0.033 0.000 2.119 271 Q HA -0.068 4.272 4.340 0.001 0.000 0.201 271 Q C 2.594 178.560 176.000 -0.056 0.000 0.972 271 Q CA 1.138 56.924 55.803 -0.028 0.000 0.847 271 Q CB -0.596 28.189 28.738 0.078 0.000 0.903 271 Q HN 0.248 nan 8.270 nan 0.000 0.433 272 L N 2.028 123.225 121.223 -0.043 0.000 2.351 272 L HA -0.170 4.170 4.340 0.001 0.000 0.220 272 L C 2.214 179.043 176.870 -0.070 0.000 1.127 272 L CA 1.367 56.172 54.840 -0.057 0.000 0.786 272 L CB -0.423 41.593 42.059 -0.070 0.000 0.914 272 L HN 0.460 nan 8.230 nan 0.000 0.443 273 S N -1.752 113.901 115.700 -0.079 0.000 2.548 273 S HA 0.074 4.545 4.470 0.001 0.000 0.215 273 S C 0.982 175.515 174.600 -0.111 0.000 0.976 273 S CA -0.450 57.705 58.200 -0.075 0.000 0.908 273 S CB 0.055 63.220 63.200 -0.057 0.000 0.781 273 S HN 0.307 nan 8.310 nan 0.000 0.519 274 R N 1.118 121.499 120.500 -0.198 0.000 2.637 274 R HA 0.461 4.801 4.340 0.001 0.000 0.269 274 R C -0.552 175.608 176.300 -0.233 0.000 1.089 274 R CA 0.066 55.939 56.100 -0.378 0.000 1.177 274 R CB 0.272 30.101 30.300 -0.785 0.000 1.091 274 R HN 0.107 nan 8.270 nan 0.000 0.540 275 T N 2.882 117.333 114.554 -0.171 0.000 2.807 275 T HA 0.306 4.656 4.350 0.001 0.000 0.279 275 T C -2.331 172.412 174.700 0.072 0.000 0.993 275 T CA -1.568 60.529 62.100 -0.005 0.000 0.970 275 T CB 1.846 70.750 68.868 0.060 0.000 0.950 275 T HN 0.334 nan 8.240 nan 0.000 0.441 276 P HA 0.278 nan 4.420 nan 0.000 0.270 276 P C -0.200 177.199 177.300 0.165 0.000 1.221 276 P CA -0.258 62.917 63.100 0.125 0.000 0.788 276 P CB 0.613 32.373 31.700 0.099 0.000 0.904 277 R N 1.368 121.970 120.500 0.169 0.000 2.919 277 R HA 0.578 4.918 4.340 0.001 0.000 0.260 277 R C -2.405 173.959 176.300 0.108 0.000 1.067 277 R CA -1.968 54.207 56.100 0.125 0.000 1.003 277 R CB 0.576 30.934 30.300 0.097 0.000 1.192 277 R HN 0.288 nan 8.270 nan 0.000 0.488 278 P HA 0.198 nan 4.420 nan 0.000 0.275 278 P C -1.295 176.070 177.300 0.108 0.000 1.227 278 P CA -0.162 62.990 63.100 0.087 0.000 0.781 278 P CB 1.198 32.938 31.700 0.065 0.000 0.906 279 A N 4.756 127.645 122.820 0.116 0.000 2.271 279 A HA 0.616 4.937 4.320 0.001 0.000 0.288 279 A C -2.002 175.655 177.584 0.121 0.000 1.094 279 A CA -1.471 50.648 52.037 0.137 0.000 0.828 279 A CB -0.574 18.499 19.000 0.122 0.000 1.091 279 A HN 0.424 nan 8.150 nan 0.000 0.493 280 P HA 0.285 nan 4.420 nan 0.000 0.288 280 P C -0.478 176.838 177.300 0.027 0.000 1.291 280 P CA 0.220 63.351 63.100 0.052 0.000 0.766 280 P CB 0.340 32.010 31.700 -0.050 0.000 1.242 281 T N -2.611 111.912 114.554 -0.050 0.000 2.991 281 T HA 0.459 4.809 4.350 0.001 0.000 0.303 281 T C -0.668 173.912 174.700 -0.199 0.000 1.015 281 T CA -0.799 61.267 62.100 -0.057 0.000 1.007 281 T CB 0.874 69.733 68.868 -0.016 0.000 1.034 281 T HN 0.285 nan 8.240 nan 0.000 0.446 282 L N 3.697 124.725 121.223 -0.325 0.000 2.265 282 L HA 0.549 4.889 4.340 0.001 0.000 0.288 282 L C 0.139 176.784 176.870 -0.375 0.000 1.058 282 L CA -0.003 54.535 54.840 -0.503 0.000 0.809 282 L CB 0.901 42.434 42.059 -0.878 0.000 1.179 282 L HN 0.869 nan 8.230 nan 0.000 0.429 283 Q N 5.780 125.426 119.800 -0.257 0.000 2.351 283 Q HA 0.621 4.962 4.340 0.001 0.000 0.273 283 Q C -1.852 174.041 176.000 -0.178 0.000 1.077 283 Q CA -0.776 54.911 55.803 -0.193 0.000 0.843 283 Q CB 2.121 30.790 28.738 -0.116 0.000 1.367 283 Q HN 0.733 nan 8.270 nan 0.000 0.449 284 L N 0.939 122.057 121.223 -0.174 0.000 2.354 284 L HA 0.483 4.823 4.340 0.001 0.000 0.269 284 L C 0.391 177.162 176.870 -0.164 0.000 1.005 284 L CA -1.155 53.570 54.840 -0.191 0.000 0.819 284 L CB 1.562 43.390 42.059 -0.384 0.000 1.311 284 L HN 0.674 nan 8.230 nan 0.000 0.423 285 N N 2.250 120.850 118.700 -0.167 0.000 2.365 285 N HA -0.006 4.734 4.740 0.001 0.000 0.265 285 N C -1.896 173.586 175.510 -0.046 0.000 1.288 285 N CA -0.698 52.255 53.050 -0.162 0.000 0.869 285 N CB 1.449 39.733 38.487 -0.338 0.000 1.071 285 N HN 0.417 nan 8.380 nan 0.000 0.480 286 P HA 0.034 nan 4.420 nan 0.000 0.220 286 P C 0.236 177.464 177.300 -0.120 0.000 1.152 286 P CA 0.797 63.902 63.100 0.009 0.000 0.812 286 P CB 0.479 32.203 31.700 0.040 0.000 0.792 287 D N -1.287 119.077 120.400 -0.061 0.000 2.338 287 D HA 0.030 4.670 4.640 0.001 0.000 0.208 287 D C 0.804 177.142 176.300 0.062 0.000 0.997 287 D CA 0.532 54.551 54.000 0.032 0.000 0.880 287 D CB 0.033 40.855 40.800 0.037 0.000 0.980 287 D HN 0.116 nan 8.370 nan 0.000 0.509 288 K N 0.347 120.733 120.400 -0.023 0.000 2.154 288 K HA 0.124 4.444 4.320 0.001 0.000 0.264 288 K C 0.472 177.119 176.600 0.077 0.000 1.008 288 K CA -0.053 56.287 56.287 0.089 0.000 0.937 288 K CB 0.809 33.307 32.500 -0.003 0.000 1.002 288 K HN 0.102 nan 8.250 nan 0.000 0.469 289 H N 0.133 119.367 119.070 0.274 0.000 3.583 289 H HA -0.002 4.554 4.556 0.001 0.000 0.251 289 H C -0.568 174.858 175.328 0.162 0.000 1.060 289 H CA -0.217 55.962 56.048 0.219 0.000 1.159 289 H CB 0.852 30.590 29.762 -0.040 0.000 1.496 289 H HN 0.655 nan 8.280 nan 0.000 0.540 290 D N 2.932 123.479 120.400 0.244 0.000 2.316 290 D HA 0.051 4.691 4.640 0.001 0.000 0.245 290 D C 1.511 177.836 176.300 0.041 0.000 1.171 290 D CA -0.386 53.648 54.000 0.057 0.000 0.856 290 D CB 1.284 42.106 40.800 0.037 0.000 1.090 290 D HN 0.361 nan 8.370 nan 0.000 0.476 291 I N -0.947 119.440 120.570 -0.306 0.000 2.058 291 I HA -0.239 3.931 4.170 0.001 0.000 0.235 291 I C 1.667 177.770 176.117 -0.024 0.000 1.053 291 I CA 0.805 61.727 61.300 -0.630 0.000 1.313 291 I CB -0.737 36.936 38.000 -0.544 0.000 1.039 291 I HN 0.050 nan 8.210 nan 0.000 0.396 292 F N 2.422 122.344 119.950 -0.047 0.000 2.112 292 F HA -0.299 4.228 4.527 0.001 0.000 0.292 292 F C 1.351 177.098 175.800 -0.090 0.000 1.038 292 F CA 1.745 59.742 58.000 -0.005 0.000 1.299 292 F CB -1.734 37.255 39.000 -0.018 0.000 1.044 292 F HN 0.603 nan 8.300 nan 0.000 0.498 293 D N -2.020 118.493 120.400 0.189 0.000 2.943 293 D HA 0.179 4.820 4.640 0.001 0.000 0.347 293 D C -0.526 175.953 176.300 0.298 0.000 1.305 293 D CA -0.343 53.718 54.000 0.102 0.000 0.870 293 D CB -0.816 40.010 40.800 0.044 0.000 1.081 293 D HN -0.147 nan 8.370 nan 0.000 0.492 294 F N 0.508 120.523 119.950 0.109 0.000 2.440 294 F HA 0.624 5.151 4.527 0.001 0.000 0.328 294 F C 0.551 176.456 175.800 0.176 0.000 1.070 294 F CA -1.151 56.925 58.000 0.126 0.000 1.011 294 F CB 1.808 40.879 39.000 0.118 0.000 1.226 294 F HN 0.007 nan 8.300 nan 0.000 0.491 295 D N 0.109 120.607 120.400 0.165 0.000 2.592 295 D HA 0.343 4.983 4.640 0.001 0.000 0.263 295 D C 1.040 177.371 176.300 0.051 0.000 1.132 295 D CA -0.390 53.688 54.000 0.131 0.000 0.996 295 D CB 1.408 42.270 40.800 0.104 0.000 1.442 295 D HN 0.211 nan 8.370 nan 0.000 0.486 296 M N 0.676 120.299 119.600 0.039 0.000 2.089 296 M HA -0.201 4.280 4.480 0.001 0.000 0.257 296 M C 1.672 177.968 176.300 -0.007 0.000 1.071 296 M CA 1.751 57.056 55.300 0.008 0.000 1.096 296 M CB -1.409 31.200 32.600 0.015 0.000 1.330 296 M HN 0.536 nan 8.290 nan 0.000 0.403 297 K N -0.043 120.346 120.400 -0.020 0.000 2.519 297 K HA -0.136 4.185 4.320 0.001 0.000 0.196 297 K C 0.334 176.875 176.600 -0.099 0.000 1.041 297 K CA 1.405 57.666 56.287 -0.044 0.000 0.954 297 K CB -0.279 32.197 32.500 -0.040 0.000 0.774 297 K HN 0.330 nan 8.250 nan 0.000 0.480 298 D N 0.661 120.964 120.400 -0.161 0.000 2.349 298 D HA 0.140 4.780 4.640 0.001 0.000 0.214 298 D C 0.016 176.245 176.300 -0.120 0.000 1.063 298 D CA 0.232 54.067 54.000 -0.275 0.000 0.847 298 D CB 0.277 40.610 40.800 -0.779 0.000 0.933 298 D HN 0.269 nan 8.370 nan 0.000 0.513 299 I N 1.477 122.028 120.570 -0.032 0.000 2.410 299 I HA 0.199 4.370 4.170 0.001 0.000 0.286 299 I C -0.246 175.886 176.117 0.025 0.000 1.009 299 I CA -0.605 60.701 61.300 0.010 0.000 1.111 299 I CB 1.383 39.416 38.000 0.054 0.000 1.262 299 I HN -0.461 nan 8.210 nan 0.000 0.443 300 K N 6.070 126.446 120.400 -0.040 0.000 2.426 300 K HA 0.586 4.907 4.320 0.001 0.000 0.251 300 K C -1.305 175.188 176.600 -0.178 0.000 0.941 300 K CA -0.998 55.258 56.287 -0.051 0.000 0.808 300 K CB 2.843 35.307 32.500 -0.059 0.000 1.265 300 K HN 0.306 nan 8.250 nan 0.000 0.432 301 L N 2.899 123.983 121.223 -0.231 0.000 2.265 301 L HA 0.406 4.747 4.340 0.001 0.000 0.289 301 L C -1.183 175.573 176.870 -0.189 0.000 1.033 301 L CA -0.404 54.197 54.840 -0.398 0.000 0.814 301 L CB 0.489 42.164 42.059 -0.640 0.000 1.203 301 L HN 0.470 nan 8.230 nan 0.000 0.423 302 L N 4.734 125.869 121.223 -0.146 0.000 2.334 302 L HA 0.508 4.848 4.340 0.001 0.000 0.273 302 L C 0.447 177.303 176.870 -0.022 0.000 1.013 302 L CA -0.603 54.199 54.840 -0.064 0.000 0.816 302 L CB 1.465 43.492 42.059 -0.054 0.000 1.278 302 L HN 0.759 nan 8.230 nan 0.000 0.431 303 N N 0.010 118.719 118.700 0.015 0.000 2.758 303 N HA -0.304 4.436 4.740 0.001 0.000 0.248 303 N C -0.792 174.781 175.510 0.106 0.000 1.076 303 N CA 0.165 53.238 53.050 0.040 0.000 0.696 303 N CB -1.605 36.898 38.487 0.026 0.000 0.979 303 N HN 0.441 nan 8.380 nan 0.000 0.550 304 Y N 1.968 122.232 120.300 -0.060 0.000 2.436 304 Y HA 0.348 4.898 4.550 0.001 0.000 0.336 304 Y C -0.108 175.770 175.900 -0.036 0.000 1.049 304 Y CA -1.123 56.945 58.100 -0.054 0.000 1.294 304 Y CB 0.694 39.105 38.460 -0.083 0.000 1.179 304 Y HN 0.160 nan 8.280 nan 0.000 0.520 305 D N 9.154 129.447 120.400 -0.178 0.000 2.441 305 D HA 0.272 4.912 4.640 0.001 0.000 0.287 305 D C -2.911 173.190 176.300 -0.332 0.000 1.198 305 D CA -1.856 52.000 54.000 -0.239 0.000 0.894 305 D CB 1.019 41.747 40.800 -0.120 0.000 1.070 305 D HN 0.314 nan 8.370 nan 0.000 0.499 306 P HA 0.150 nan 4.420 nan 0.000 0.276 306 P C -0.038 177.124 177.300 -0.229 0.000 1.261 306 P CA -0.362 62.501 63.100 -0.395 0.000 0.800 306 P CB 1.207 32.561 31.700 -0.578 0.000 1.066 307 Y N 0.633 120.870 120.300 -0.105 0.000 2.230 307 Y HA 0.186 4.736 4.550 0.001 0.000 0.354 307 Y C -1.156 174.714 175.900 -0.050 0.000 1.343 307 Y CA -1.275 56.795 58.100 -0.051 0.000 1.693 307 Y CB -0.791 37.664 38.460 -0.008 0.000 1.553 307 Y HN 0.340 nan 8.280 nan 0.000 0.599 308 P HA 0.197 nan 4.420 nan 0.000 0.275 308 P C -1.425 175.935 177.300 0.100 0.000 1.266 308 P CA -0.354 62.795 63.100 0.082 0.000 0.793 308 P CB 0.485 32.231 31.700 0.076 0.000 1.074 309 A N 0.782 123.646 122.820 0.072 0.000 2.322 309 A HA 0.495 4.815 4.320 0.001 0.000 0.269 309 A C 0.147 177.796 177.584 0.108 0.000 1.094 309 A CA -0.528 51.557 52.037 0.080 0.000 0.807 309 A CB -0.351 18.685 19.000 0.059 0.000 1.047 309 A HN 0.430 nan 8.150 nan 0.000 0.487 310 I N 1.746 122.400 120.570 0.139 0.000 2.355 310 I HA 0.237 4.407 4.170 0.001 0.000 0.288 310 I C 0.150 176.391 176.117 0.206 0.000 0.999 310 I CA -0.610 60.806 61.300 0.193 0.000 1.163 310 I CB 1.632 39.810 38.000 0.298 0.000 1.316 310 I HN 0.792 nan 8.210 nan 0.000 0.454 311 K N 6.552 127.053 120.400 0.167 0.000 2.276 311 K HA 0.639 4.959 4.320 0.001 0.000 0.283 311 K C 0.016 176.745 176.600 0.215 0.000 1.044 311 K CA -0.341 56.038 56.287 0.153 0.000 0.944 311 K CB 1.334 33.899 32.500 0.108 0.000 1.012 311 K HN 0.593 nan 8.250 nan 0.000 0.472 312 A N 4.764 127.699 122.820 0.193 0.000 2.555 312 A HA 0.189 4.509 4.320 0.001 0.000 0.233 312 A C -1.965 175.763 177.584 0.240 0.000 1.060 312 A CA -0.904 51.278 52.037 0.243 0.000 0.759 312 A CB -0.746 18.336 19.000 0.138 0.000 0.995 312 A HN 0.754 nan 8.150 nan 0.000 0.506 313 P HA 0.227 nan 4.420 nan 0.000 0.269 313 P C -0.057 177.456 177.300 0.354 0.000 1.209 313 P CA -0.209 63.044 63.100 0.255 0.000 0.776 313 P CB 0.471 32.296 31.700 0.208 0.000 0.876 314 V N 2.084 122.113 119.914 0.193 0.000 3.385 314 V HA 0.345 4.466 4.120 0.001 0.000 0.301 314 V C 1.076 177.283 176.094 0.188 0.000 1.082 314 V CA -0.131 62.283 62.300 0.190 0.000 1.085 314 V CB 0.615 32.468 31.823 0.050 0.000 1.152 314 V HN 0.859 nan 8.190 nan 0.000 0.465 315 A N 0.000 122.933 122.820 0.189 0.000 2.254 315 A HA 0.000 4.320 4.320 0.001 0.000 0.244 315 A CA 0.000 52.071 52.037 0.057 0.000 0.836 315 A CB 0.000 19.011 19.000 0.018 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486