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 1jmh_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 DIFLGVPFII ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 0.000 176.363 176.300 0.106 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 L N 1.935 123.232 121.223 0.124 0.000 2.089 2 L HA -0.183 4.158 4.340 0.001 0.000 0.213 2 L C 1.691 178.723 176.870 0.271 0.000 1.079 2 L CA 2.967 57.913 54.840 0.177 0.000 0.758 2 L CB -0.386 41.767 42.059 0.155 0.000 0.891 2 L HN 0.932 nan 8.230 nan 0.000 0.433 3 E N -1.423 118.917 120.200 0.232 0.000 2.479 3 E HA -0.204 4.147 4.350 0.001 0.000 0.193 3 E C 1.744 178.530 176.600 0.310 0.000 1.049 3 E CA -0.036 56.556 56.400 0.321 0.000 0.870 3 E CB -0.031 29.793 29.700 0.207 0.000 0.944 3 E HN 0.357 nan 8.360 nan 0.000 0.492 4 Q N 1.716 121.630 119.800 0.190 0.000 2.173 4 Q HA -0.122 4.219 4.340 0.001 0.000 0.208 4 Q C -0.794 175.267 176.000 0.102 0.000 0.989 4 Q CA 2.113 57.986 55.803 0.117 0.000 0.872 4 Q CB -1.004 27.772 28.738 0.064 0.000 0.909 4 Q HN 0.328 nan 8.270 nan 0.000 0.420 5 P HA -0.185 nan 4.420 nan 0.000 0.216 5 P C 0.690 178.073 177.300 0.137 0.000 1.153 5 P CA 1.273 64.392 63.100 0.031 0.000 0.858 5 P CB -0.298 31.268 31.700 -0.223 0.000 0.789 6 Y N 0.517 120.940 120.300 0.206 0.000 2.128 6 Y HA -0.203 4.348 4.550 0.001 0.000 0.284 6 Y C 1.970 177.908 175.900 0.064 0.000 1.154 6 Y CA 1.499 59.706 58.100 0.177 0.000 1.149 6 Y CB -1.196 37.394 38.460 0.215 0.000 0.976 6 Y HN -0.189 nan 8.280 nan 0.000 0.505 7 L N -0.322 120.814 121.223 -0.145 0.000 2.046 7 L HA -0.207 4.133 4.340 0.001 0.000 0.208 7 L C 2.044 178.787 176.870 -0.212 0.000 1.077 7 L CA 1.554 56.253 54.840 -0.236 0.000 0.747 7 L CB -0.686 41.340 42.059 -0.055 0.000 0.896 7 L HN 0.131 nan 8.230 nan 0.000 0.432 8 D N 0.196 120.526 120.400 -0.118 0.000 2.178 8 D HA -0.172 4.469 4.640 0.001 0.000 0.201 8 D C 2.238 178.438 176.300 -0.166 0.000 0.980 8 D CA 0.912 54.854 54.000 -0.097 0.000 0.842 8 D CB -0.101 40.678 40.800 -0.034 0.000 0.948 8 D HN 0.235 nan 8.370 nan 0.000 0.472 9 L N 0.294 121.372 121.223 -0.242 0.000 2.046 9 L HA -0.165 4.176 4.340 0.001 0.000 0.208 9 L C 2.141 178.766 176.870 -0.408 0.000 1.077 9 L CA 1.378 55.962 54.840 -0.427 0.000 0.747 9 L CB -0.145 41.648 42.059 -0.444 0.000 0.896 9 L HN -0.006 nan 8.230 nan 0.000 0.432 10 A N -0.337 122.237 122.820 -0.411 0.000 1.898 10 A HA -0.247 4.074 4.320 0.001 0.000 0.216 10 A C 2.283 179.753 177.584 -0.191 0.000 1.181 10 A CA 1.781 53.633 52.037 -0.308 0.000 0.620 10 A CB -0.400 18.389 19.000 -0.352 0.000 0.819 10 A HN 0.387 nan 8.150 nan 0.000 0.442 11 K N 0.006 120.301 120.400 -0.175 0.000 2.009 11 K HA -0.195 4.125 4.320 0.001 0.000 0.210 11 K C 2.192 178.731 176.600 -0.102 0.000 1.049 11 K CA 1.990 58.212 56.287 -0.109 0.000 0.929 11 K CB -0.191 32.255 32.500 -0.091 0.000 0.714 11 K HN 0.428 nan 8.250 nan 0.000 0.440 12 K N 0.193 120.514 120.400 -0.131 0.000 2.063 12 K HA -0.139 4.181 4.320 0.001 0.000 0.208 12 K C 1.934 178.451 176.600 -0.137 0.000 1.048 12 K CA 1.459 57.672 56.287 -0.124 0.000 0.928 12 K CB -0.216 32.199 32.500 -0.141 0.000 0.713 12 K HN 0.110 nan 8.250 nan 0.000 0.442 13 V N 1.284 121.093 119.914 -0.175 0.000 2.490 13 V HA -0.187 3.934 4.120 0.001 0.000 0.250 13 V C 1.979 178.043 176.094 -0.049 0.000 1.061 13 V CA 1.441 63.654 62.300 -0.145 0.000 1.064 13 V CB -0.175 31.549 31.823 -0.166 0.000 0.670 13 V HN 0.354 nan 8.190 nan 0.000 0.461 14 L N -0.440 120.774 121.223 -0.016 0.000 2.056 14 L HA -0.129 4.211 4.340 0.001 0.000 0.207 14 L C 2.320 179.186 176.870 -0.007 0.000 1.078 14 L CA 2.091 56.970 54.840 0.065 0.000 0.749 14 L CB -0.652 41.433 42.059 0.043 0.000 0.901 14 L HN 0.341 nan 8.230 nan 0.000 0.433 15 D N 0.163 120.538 120.400 -0.042 0.000 2.078 15 D HA -0.188 4.453 4.640 0.001 0.000 0.193 15 D C 1.357 177.612 176.300 -0.076 0.000 0.990 15 D CA 1.467 55.436 54.000 -0.052 0.000 0.827 15 D CB 0.092 40.864 40.800 -0.046 0.000 0.975 15 D HN 0.498 nan 8.370 nan 0.000 0.451 16 E N -0.417 119.728 120.200 -0.091 0.000 2.789 16 E HA 0.333 4.684 4.350 0.001 0.000 0.208 16 E C 0.325 176.828 176.600 -0.161 0.000 0.988 16 E CA -0.472 55.873 56.400 -0.092 0.000 1.092 16 E CB 0.660 30.332 29.700 -0.047 0.000 1.066 16 E HN 0.037 nan 8.360 nan 0.000 0.465 17 G N 1.689 110.350 108.800 -0.231 0.000 2.415 17 G HA2 0.211 4.172 3.960 0.001 0.000 0.269 17 G HA3 0.211 4.172 3.960 0.001 0.000 0.269 17 G C -0.183 174.496 174.900 -0.367 0.000 1.209 17 G CA -0.501 44.388 45.100 -0.351 0.000 0.835 17 G HN 0.316 nan 8.290 nan 0.000 0.534 18 H N 0.986 119.996 119.070 -0.098 0.000 2.481 18 H HA 0.252 4.808 4.556 0.001 0.000 0.339 18 H C -0.821 174.491 175.328 -0.028 0.000 1.131 18 H CA -1.025 54.978 56.048 -0.076 0.000 1.301 18 H CB 1.543 31.292 29.762 -0.022 0.000 1.476 18 H HN 0.329 nan 8.280 nan 0.000 0.529 19 F N 2.675 122.640 119.950 0.026 0.000 2.506 19 F HA 0.125 4.653 4.527 0.001 0.000 0.369 19 F C 0.396 176.263 175.800 0.111 0.000 1.114 19 F CA 0.056 58.126 58.000 0.116 0.000 1.121 19 F CB 0.204 39.269 39.000 0.109 0.000 1.104 19 F HN 0.426 nan 8.300 nan 0.000 0.564 20 K N 8.843 129.057 120.400 -0.311 0.000 2.244 20 K HA 0.427 4.747 4.320 0.001 0.000 0.260 20 K C -2.755 173.605 176.600 -0.401 0.000 0.951 20 K CA -2.381 53.793 56.287 -0.189 0.000 0.826 20 K CB 1.594 34.035 32.500 -0.099 0.000 1.108 20 K HN 0.261 nan 8.250 nan 0.000 0.433 21 P HA 0.039 nan 4.420 nan 0.000 0.274 21 P C -1.008 176.222 177.300 -0.117 0.000 1.291 21 P CA -0.204 62.837 63.100 -0.098 0.000 0.815 21 P CB 0.468 32.217 31.700 0.081 0.000 0.897 22 D N 3.085 123.392 120.400 -0.157 0.000 2.382 22 D HA -0.008 4.633 4.640 0.001 0.000 0.245 22 D C 1.452 177.724 176.300 -0.048 0.000 1.120 22 D CA -0.365 53.566 54.000 -0.114 0.000 0.890 22 D CB 0.861 41.620 40.800 -0.069 0.000 1.201 22 D HN -0.081 nan 8.370 nan 0.000 0.433 23 R N 1.908 122.386 120.500 -0.037 0.000 2.154 23 R HA -0.142 4.198 4.340 0.001 0.000 0.248 23 R C 1.404 177.637 176.300 -0.111 0.000 1.155 23 R CA 1.967 58.042 56.100 -0.042 0.000 0.979 23 R CB -0.917 29.382 30.300 -0.001 0.000 0.869 23 R HN 0.672 nan 8.270 nan 0.000 0.452 24 T N -1.271 113.221 114.554 -0.102 0.000 2.504 24 T HA -0.072 4.278 4.350 0.001 0.000 0.243 24 T C 0.708 175.032 174.700 -0.627 0.000 1.206 24 T CA 1.812 63.760 62.100 -0.253 0.000 1.356 24 T CB -0.243 68.566 68.868 -0.099 0.000 0.910 24 T HN 0.525 nan 8.240 nan 0.000 0.393 25 H N -1.894 117.164 119.070 -0.021 0.000 2.577 25 H HA 0.202 4.759 4.556 0.001 0.000 0.172 25 H C -0.134 175.205 175.328 0.018 0.000 0.975 25 H CA -0.113 55.928 56.048 -0.012 0.000 0.772 25 H CB 0.274 29.996 29.762 -0.066 0.000 0.762 25 H HN 0.208 nan 8.280 nan 0.000 0.514 26 T N 1.499 116.121 114.554 0.115 0.000 2.851 26 T HA 0.428 4.779 4.350 0.001 0.000 0.298 26 T C 1.094 175.880 174.700 0.143 0.000 0.977 26 T CA 0.146 62.317 62.100 0.117 0.000 1.126 26 T CB 1.366 70.265 68.868 0.052 0.000 0.916 26 T HN 0.414 nan 8.240 nan 0.000 0.529 27 G N 1.821 110.685 108.800 0.107 0.000 2.616 27 G HA2 0.566 4.527 3.960 0.001 0.000 0.268 27 G HA3 0.566 4.527 3.960 0.001 0.000 0.268 27 G C -0.157 174.555 174.900 -0.312 0.000 1.213 27 G CA -0.571 44.414 45.100 -0.192 0.000 0.926 27 G HN 0.912 nan 8.290 nan 0.000 0.523 28 T N -2.987 111.195 114.554 -0.622 0.000 2.894 28 T HA 0.487 4.838 4.350 0.001 0.000 0.309 28 T C -1.592 173.005 174.700 -0.170 0.000 1.208 28 T CA -0.811 61.041 62.100 -0.413 0.000 1.016 28 T CB 1.696 70.261 68.868 -0.505 0.000 1.192 28 T HN 0.308 nan 8.240 nan 0.000 0.491 29 Y N 2.401 122.562 120.300 -0.232 0.000 2.434 29 Y HA 0.631 5.181 4.550 0.001 0.000 0.341 29 Y C 0.898 176.689 175.900 -0.181 0.000 0.965 29 Y CA -1.454 56.548 58.100 -0.163 0.000 1.205 29 Y CB 0.769 39.174 38.460 -0.092 0.000 1.121 29 Y HN 0.997 nan 8.280 nan 0.000 0.507 30 S N 4.253 119.903 115.700 -0.082 0.000 2.638 30 S HA 0.952 5.422 4.470 0.001 0.000 0.302 30 S C -0.522 173.883 174.600 -0.325 0.000 1.096 30 S CA -0.833 57.295 58.200 -0.120 0.000 0.953 30 S CB 2.388 65.569 63.200 -0.033 0.000 1.107 30 S HN 0.532 nan 8.310 nan 0.000 0.503 31 I N -2.230 118.244 120.570 -0.160 0.000 2.994 31 I HA 0.797 4.968 4.170 0.001 0.000 0.306 31 I C -1.859 174.345 176.117 0.144 0.000 1.195 31 I CA -1.225 60.008 61.300 -0.112 0.000 1.001 31 I CB 2.034 39.946 38.000 -0.146 0.000 1.244 31 I HN 0.621 nan 8.210 nan 0.000 0.437 32 F N 3.056 123.038 119.950 0.054 0.000 2.467 32 F HA 0.794 5.322 4.527 0.001 0.000 0.336 32 F C 0.383 176.234 175.800 0.085 0.000 1.123 32 F CA -0.134 57.917 58.000 0.085 0.000 0.964 32 F CB 1.392 40.459 39.000 0.110 0.000 1.136 32 F HN 0.977 nan 8.300 nan 0.000 0.447 33 G N 5.306 113.805 108.800 -0.501 0.000 3.399 33 G HA2 0.053 4.013 3.960 0.001 0.000 0.685 33 G HA3 0.053 4.013 3.960 0.001 0.000 0.685 33 G C -1.443 173.425 174.900 -0.052 0.000 0.952 33 G CA -0.190 44.700 45.100 -0.350 0.000 0.793 33 G HN 1.268 nan 8.290 nan 0.000 0.492 34 H N 1.507 120.510 119.070 -0.111 0.000 3.094 34 H HA 0.610 5.167 4.556 0.001 0.000 0.335 34 H C -1.247 174.097 175.328 0.026 0.000 1.254 34 H CA -0.373 55.647 56.048 -0.047 0.000 1.240 34 H CB 2.213 31.922 29.762 -0.089 0.000 1.936 34 H HN 0.819 nan 8.280 nan 0.000 0.536 35 Q N 4.300 123.768 119.800 -0.554 0.000 2.331 35 Q HA 0.556 4.897 4.340 0.001 0.000 0.272 35 Q C -1.490 174.304 176.000 -0.344 0.000 1.062 35 Q CA -0.778 54.852 55.803 -0.288 0.000 0.806 35 Q CB 2.248 30.838 28.738 -0.247 0.000 1.312 35 Q HN 0.589 nan 8.270 nan 0.000 0.431 36 M N 3.092 122.599 119.600 -0.155 0.000 2.518 36 M HA 0.632 5.113 4.480 0.001 0.000 0.300 36 M C -1.101 175.007 176.300 -0.321 0.000 1.175 36 M CA -0.923 54.250 55.300 -0.212 0.000 0.890 36 M CB 2.712 35.256 32.600 -0.093 0.000 1.710 36 M HN 0.617 nan 8.290 nan 0.000 0.453 37 R N 1.010 121.251 120.500 -0.432 0.000 2.575 37 R HA 0.797 5.138 4.340 0.001 0.000 0.293 37 R C -2.090 173.954 176.300 -0.426 0.000 0.983 37 R CA -0.575 55.326 56.100 -0.332 0.000 0.887 37 R CB 1.423 31.614 30.300 -0.181 0.000 1.184 37 R HN 0.497 nan 8.270 nan 0.000 0.445 38 F N 1.289 121.290 119.950 0.086 0.000 2.467 38 F HA 0.249 4.776 4.527 0.001 0.000 0.336 38 F C 0.132 176.002 175.800 0.116 0.000 1.123 38 F CA -0.867 57.208 58.000 0.125 0.000 0.964 38 F CB 1.849 40.963 39.000 0.191 0.000 1.136 38 F HN 0.532 nan 8.300 nan 0.000 0.447 39 D N 4.242 124.788 120.400 0.244 0.000 2.336 39 D HA 0.147 4.788 4.640 0.001 0.000 0.249 39 D C 0.885 177.302 176.300 0.196 0.000 1.213 39 D CA 0.123 54.230 54.000 0.178 0.000 0.870 39 D CB 0.980 41.852 40.800 0.121 0.000 1.076 39 D HN 0.593 nan 8.370 nan 0.000 0.483 40 L N 2.818 124.154 121.223 0.189 0.000 2.551 40 L HA -0.117 4.223 4.340 0.001 0.000 0.228 40 L C 2.115 179.087 176.870 0.171 0.000 1.153 40 L CA 0.489 55.445 54.840 0.192 0.000 0.851 40 L CB -0.312 41.839 42.059 0.154 0.000 0.959 40 L HN 0.351 nan 8.230 nan 0.000 0.451 41 S N -1.354 114.424 115.700 0.129 0.000 2.527 41 S HA -0.019 4.451 4.470 0.001 0.000 0.222 41 S C 1.679 176.346 174.600 0.113 0.000 0.985 41 S CA 0.048 58.315 58.200 0.111 0.000 0.921 41 S CB 0.050 63.300 63.200 0.083 0.000 0.772 41 S HN 0.403 nan 8.310 nan 0.000 0.529 42 K N 0.936 121.410 120.400 0.123 0.000 2.323 42 K HA 0.403 4.724 4.320 0.001 0.000 0.197 42 K C 0.831 177.502 176.600 0.119 0.000 1.043 42 K CA 0.458 56.812 56.287 0.111 0.000 0.997 42 K CB 0.439 33.005 32.500 0.109 0.000 0.807 42 K HN 0.475 nan 8.250 nan 0.000 0.497 43 G N 0.517 109.405 108.800 0.147 0.000 2.358 43 G HA2 0.094 4.055 3.960 0.001 0.000 0.303 43 G HA3 0.094 4.055 3.960 0.001 0.000 0.303 43 G C -2.016 172.990 174.900 0.177 0.000 1.537 43 G CA -1.079 44.110 45.100 0.148 0.000 0.928 43 G HN -0.001 nan 8.290 nan 0.000 0.656 44 F N 2.049 121.981 119.950 -0.030 0.000 2.504 44 F HA 0.522 5.049 4.527 0.001 0.000 0.369 44 F C -1.447 174.278 175.800 -0.126 0.000 1.082 44 F CA -2.097 55.840 58.000 -0.105 0.000 1.216 44 F CB 1.728 40.579 39.000 -0.249 0.000 1.108 44 F HN 0.127 nan 8.300 nan 0.000 0.554 45 P HA -0.004 nan 4.420 nan 0.000 0.286 45 P C -0.679 176.283 177.300 -0.564 0.000 1.577 45 P CA 0.165 62.937 63.100 -0.546 0.000 0.805 45 P CB -0.261 30.918 31.700 -0.869 0.000 1.706 46 L N 0.464 121.441 121.223 -0.410 0.000 2.281 46 L HA 0.166 4.507 4.340 0.001 0.000 0.285 46 L C 0.018 176.826 176.870 -0.104 0.000 1.074 46 L CA -0.442 54.203 54.840 -0.325 0.000 0.817 46 L CB -0.117 41.727 42.059 -0.358 0.000 1.168 46 L HN -0.022 nan 8.230 nan 0.000 0.434 47 L N 4.729 125.885 121.223 -0.111 0.000 2.578 47 L HA 0.025 4.366 4.340 0.001 0.000 0.279 47 L C 1.426 178.412 176.870 0.193 0.000 1.227 47 L CA 0.490 55.335 54.840 0.008 0.000 0.900 47 L CB 0.241 42.247 42.059 -0.088 0.000 1.144 47 L HN 0.838 nan 8.230 nan 0.000 0.496 48 T N -3.836 110.803 114.554 0.141 0.000 3.037 48 T HA -0.071 4.280 4.350 0.001 0.000 0.252 48 T C 1.469 176.230 174.700 0.102 0.000 1.073 48 T CA 0.529 62.694 62.100 0.109 0.000 1.091 48 T CB -0.195 68.731 68.868 0.097 0.000 0.935 48 T HN 0.735 nan 8.240 nan 0.000 0.488 49 T N -0.173 114.394 114.554 0.022 0.000 3.160 49 T HA 0.184 4.534 4.350 0.001 0.000 0.257 49 T C 0.358 175.034 174.700 -0.039 0.000 1.147 49 T CA -0.101 61.918 62.100 -0.135 0.000 1.064 49 T CB -0.464 68.324 68.868 -0.134 0.000 0.949 49 T HN 0.656 nan 8.240 nan 0.000 0.526 50 K N 0.452 120.884 120.400 0.053 0.000 2.609 50 K HA 0.169 4.490 4.320 0.001 0.000 0.261 50 K C -1.675 174.971 176.600 0.077 0.000 0.945 50 K CA -0.667 55.659 56.287 0.065 0.000 0.898 50 K CB 1.366 33.879 32.500 0.021 0.000 1.349 50 K HN 0.017 nan 8.250 nan 0.000 0.420 51 K N 3.476 123.931 120.400 0.092 0.000 2.419 51 K HA 0.117 4.437 4.320 0.001 0.000 0.282 51 K C -0.923 175.727 176.600 0.082 0.000 1.056 51 K CA -0.121 56.249 56.287 0.138 0.000 1.035 51 K CB 0.592 33.156 32.500 0.107 0.000 0.921 51 K HN 0.350 nan 8.250 nan 0.000 0.472 52 V N 8.186 128.144 119.914 0.073 0.000 2.357 52 V HA 0.231 4.352 4.120 0.001 0.000 0.284 52 V C -1.947 174.078 176.094 -0.116 0.000 1.018 52 V CA -1.860 60.337 62.300 -0.173 0.000 0.841 52 V CB 1.435 33.016 31.823 -0.403 0.000 0.991 52 V HN 0.828 nan 8.190 nan 0.000 0.437 53 P HA -0.011 nan 4.420 nan 0.000 0.263 53 P C 0.623 177.964 177.300 0.068 0.000 1.345 53 P CA 0.051 63.189 63.100 0.063 0.000 1.119 53 P CB 0.245 32.032 31.700 0.144 0.000 1.363 54 F N 4.323 124.191 119.950 -0.136 0.000 2.202 54 F HA -0.082 4.446 4.527 0.001 0.000 0.301 54 F C 2.225 177.991 175.800 -0.057 0.000 1.082 54 F CA 2.002 59.917 58.000 -0.142 0.000 1.313 54 F CB -0.844 38.032 39.000 -0.206 0.000 1.024 54 F HN 0.304 nan 8.300 nan 0.000 0.495 55 G N 0.503 109.285 108.800 -0.029 0.000 2.440 55 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 55 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 55 G C 1.798 176.628 174.900 -0.117 0.000 1.154 55 G CA 1.084 46.120 45.100 -0.106 0.000 0.767 55 G HN 0.435 nan 8.290 nan 0.000 0.552 56 L N -0.135 121.083 121.223 -0.008 0.000 2.201 56 L HA 0.055 4.395 4.340 0.001 0.000 0.212 56 L C 2.755 179.639 176.870 0.023 0.000 1.105 56 L CA 0.376 55.241 54.840 0.041 0.000 0.775 56 L CB -0.322 41.848 42.059 0.186 0.000 0.913 56 L HN 0.234 nan 8.230 nan 0.000 0.440 57 I N -0.192 120.364 120.570 -0.023 0.000 2.193 57 I HA -0.238 3.932 4.170 0.001 0.000 0.240 57 I C 2.528 178.495 176.117 -0.250 0.000 1.084 57 I CA 1.203 62.462 61.300 -0.069 0.000 1.365 57 I CB -0.203 37.757 38.000 -0.068 0.000 1.064 57 I HN 0.117 nan 8.210 nan 0.000 0.410 58 K N 1.022 121.128 120.400 -0.491 0.000 1.978 58 K HA -0.207 4.114 4.320 0.001 0.000 0.214 58 K C 2.327 178.788 176.600 -0.232 0.000 1.049 58 K CA 2.312 58.349 56.287 -0.416 0.000 0.939 58 K CB -0.459 31.743 32.500 -0.496 0.000 0.721 58 K HN 0.379 nan 8.250 nan 0.000 0.441 59 S N 1.153 116.724 115.700 -0.216 0.000 2.381 59 S HA -0.323 4.148 4.470 0.001 0.000 0.230 59 S C 2.108 176.651 174.600 -0.094 0.000 1.052 59 S CA 1.970 60.056 58.200 -0.190 0.000 1.068 59 S CB -0.549 62.497 63.200 -0.257 0.000 0.918 59 S HN 0.442 nan 8.310 nan 0.000 0.448 60 E N 0.602 120.710 120.200 -0.153 0.000 2.047 60 E HA -0.147 4.204 4.350 0.001 0.000 0.191 60 E C 2.141 178.456 176.600 -0.474 0.000 0.987 60 E CA 1.205 57.463 56.400 -0.237 0.000 0.799 60 E CB -0.247 29.370 29.700 -0.138 0.000 0.752 60 E HN 0.477 nan 8.360 nan 0.000 0.449 61 L N 1.241 122.270 121.223 -0.324 0.000 2.012 61 L HA -0.177 4.163 4.340 0.001 0.000 0.210 61 L C 2.252 179.045 176.870 -0.127 0.000 1.073 61 L CA 1.568 56.282 54.840 -0.210 0.000 0.748 61 L CB -0.549 41.470 42.059 -0.067 0.000 0.891 61 L HN 0.247 nan 8.230 nan 0.000 0.431 62 L N -2.110 119.021 121.223 -0.153 0.000 2.042 62 L HA -0.270 4.070 4.340 0.001 0.000 0.210 62 L C 2.430 178.940 176.870 -0.599 0.000 1.076 62 L CA 1.757 56.426 54.840 -0.286 0.000 0.749 62 L CB -0.941 40.993 42.059 -0.208 0.000 0.893 62 L HN 0.524 nan 8.230 nan 0.000 0.432 63 W N 1.020 121.907 121.300 -0.688 0.000 2.304 63 W HA -0.287 4.373 4.660 0.001 0.000 0.315 63 W C 2.367 178.650 176.519 -0.394 0.000 1.233 63 W CA 1.570 58.457 57.345 -0.762 0.000 1.261 63 W CB -0.554 28.633 29.460 -0.456 0.000 1.150 63 W HN 0.018 nan 8.180 nan 0.000 0.494 64 F N 0.106 119.897 119.950 -0.265 0.000 2.095 64 F HA -0.208 4.320 4.527 0.001 0.000 0.298 64 F C 2.424 178.150 175.800 -0.124 0.000 1.104 64 F CA 1.343 59.110 58.000 -0.388 0.000 1.232 64 F CB -1.613 37.118 39.000 -0.449 0.000 0.987 64 F HN -0.125 nan 8.300 nan 0.000 0.475 65 L N -0.933 120.438 121.223 0.247 0.000 2.127 65 L HA -0.249 4.091 4.340 0.001 0.000 0.211 65 L C 2.219 179.261 176.870 0.287 0.000 1.089 65 L CA 1.481 56.560 54.840 0.400 0.000 0.757 65 L CB -0.884 41.452 42.059 0.462 0.000 0.899 65 L HN 0.321 nan 8.230 nan 0.000 0.434 66 H N -0.609 118.446 119.070 -0.026 0.000 2.555 66 H HA 0.020 4.576 4.556 0.001 0.000 0.269 66 H C 1.574 176.778 175.328 -0.207 0.000 0.988 66 H CA 0.123 56.090 56.048 -0.136 0.000 1.178 66 H CB 0.147 29.773 29.762 -0.227 0.000 1.373 66 H HN 0.516 nan 8.280 nan 0.000 0.588 67 G N 1.626 110.367 108.800 -0.098 0.000 2.160 67 G HA2 -0.279 3.681 3.960 0.001 0.000 0.251 67 G HA3 -0.279 3.681 3.960 0.001 0.000 0.251 67 G C -0.138 174.596 174.900 -0.276 0.000 1.008 67 G CA 0.395 45.390 45.100 -0.175 0.000 0.724 67 G HN 0.467 nan 8.290 nan 0.000 0.514 68 D N -0.237 119.916 120.400 -0.412 0.000 2.344 68 D HA 0.492 5.133 4.640 0.001 0.000 0.244 68 D C 1.519 177.342 176.300 -0.795 0.000 1.134 68 D CA 1.065 54.768 54.000 -0.495 0.000 0.930 68 D CB 0.803 41.297 40.800 -0.510 0.000 1.175 68 D HN 0.411 nan 8.370 nan 0.000 0.437 69 T N -1.155 113.144 114.554 -0.424 0.000 3.407 69 T HA 0.105 4.456 4.350 0.001 0.000 0.308 69 T C 0.110 174.889 174.700 0.132 0.000 0.919 69 T CA -0.666 61.227 62.100 -0.345 0.000 0.960 69 T CB -0.014 68.712 68.868 -0.237 0.000 1.193 69 T HN 0.212 nan 8.240 nan 0.000 0.568 70 N N 1.836 120.739 118.700 0.339 0.000 2.424 70 N HA 0.309 5.049 4.740 0.001 0.000 0.271 70 N C 1.189 176.973 175.510 0.457 0.000 0.985 70 N CA -0.632 52.632 53.050 0.357 0.000 0.921 70 N CB 1.022 39.631 38.487 0.203 0.000 1.149 70 N HN -0.071 nan 8.380 nan 0.000 0.492 71 I N 3.122 123.868 120.570 0.293 0.000 2.229 71 I HA -0.336 3.834 4.170 0.001 0.000 0.250 71 I C 2.415 178.541 176.117 0.015 0.000 1.096 71 I CA 1.168 62.524 61.300 0.092 0.000 1.358 71 I CB -0.847 37.256 38.000 0.171 0.000 1.047 71 I HN 0.693 nan 8.210 nan 0.000 0.422 72 R N 0.518 121.065 120.500 0.077 0.000 2.159 72 R HA -0.288 4.052 4.340 0.001 0.000 0.252 72 R C 2.490 178.825 176.300 0.058 0.000 1.144 72 R CA 2.292 58.417 56.100 0.042 0.000 0.961 72 R CB -0.712 29.626 30.300 0.063 0.000 0.877 72 R HN 0.301 nan 8.270 nan 0.000 0.444 73 F N 1.073 121.035 119.950 0.020 0.000 2.126 73 F HA -0.183 4.344 4.527 0.001 0.000 0.299 73 F C 1.840 177.622 175.800 -0.029 0.000 1.096 73 F CA 1.647 59.686 58.000 0.065 0.000 1.255 73 F CB -0.224 38.884 39.000 0.180 0.000 0.997 73 F HN 0.013 nan 8.300 nan 0.000 0.479 74 L N -0.167 120.904 121.223 -0.254 0.000 1.976 74 L HA -0.253 4.088 4.340 0.001 0.000 0.209 74 L C 2.526 179.211 176.870 -0.308 0.000 1.071 74 L CA 1.451 56.059 54.840 -0.386 0.000 0.746 74 L CB -1.063 40.692 42.059 -0.508 0.000 0.890 74 L HN 0.186 nan 8.230 nan 0.000 0.432 75 L N -0.622 120.448 121.223 -0.255 0.000 2.127 75 L HA -0.258 4.083 4.340 0.001 0.000 0.211 75 L C 2.649 179.369 176.870 -0.250 0.000 1.089 75 L CA 1.275 55.956 54.840 -0.266 0.000 0.757 75 L CB -0.665 41.306 42.059 -0.146 0.000 0.899 75 L HN 0.400 nan 8.230 nan 0.000 0.434 76 Q N -0.781 118.874 119.800 -0.243 0.000 2.226 76 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 76 Q C 1.187 176.889 176.000 -0.496 0.000 0.975 76 Q CA 0.974 56.582 55.803 -0.324 0.000 0.866 76 Q CB 0.044 28.583 28.738 -0.332 0.000 0.915 76 Q HN 0.651 nan 8.270 nan 0.000 0.440 77 H N -0.554 118.277 119.070 -0.399 0.000 2.487 77 H HA 0.279 4.835 4.556 0.001 0.000 0.290 77 H C -0.170 174.993 175.328 -0.274 0.000 1.081 77 H CA -0.123 55.715 56.048 -0.350 0.000 1.116 77 H CB 0.502 29.990 29.762 -0.457 0.000 1.560 77 H HN 0.162 nan 8.280 nan 0.000 0.548 78 R N 0.772 121.143 120.500 -0.216 0.000 3.651 78 R HA -0.148 4.192 4.340 0.001 0.000 0.292 78 R C -0.320 175.797 176.300 -0.304 0.000 1.161 78 R CA 0.186 56.150 56.100 -0.226 0.000 0.787 78 R CB -1.890 28.352 30.300 -0.097 0.000 1.249 78 R HN 0.203 nan 8.270 nan 0.000 0.476 79 N N 0.607 119.074 118.700 -0.389 0.000 2.446 79 N HA 0.141 4.882 4.740 0.001 0.000 0.265 79 N C 0.118 175.379 175.510 -0.416 0.000 0.975 79 N CA -0.378 52.486 53.050 -0.310 0.000 0.928 79 N CB 0.723 39.082 38.487 -0.212 0.000 1.160 79 N HN 0.197 nan 8.380 nan 0.000 0.495 80 H N 4.013 123.075 119.070 -0.013 0.000 2.672 80 H HA 0.191 4.747 4.556 0.001 0.000 0.277 80 H C 1.349 176.690 175.328 0.023 0.000 1.074 80 H CA -0.257 55.795 56.048 0.007 0.000 1.173 80 H CB 1.015 30.766 29.762 -0.019 0.000 1.558 80 H HN 0.493 nan 8.280 nan 0.000 0.539 81 I N -0.427 120.191 120.570 0.080 0.000 2.381 81 I HA -0.270 3.900 4.170 0.001 0.000 0.255 81 I C 1.129 177.175 176.117 -0.120 0.000 1.140 81 I CA 1.458 62.734 61.300 -0.040 0.000 1.404 81 I CB -0.631 37.331 38.000 -0.063 0.000 1.075 81 I HN 0.335 nan 8.210 nan 0.000 0.433 82 W N 0.136 121.508 121.300 0.120 0.000 2.998 82 W HA 0.136 4.797 4.660 0.001 0.000 0.336 82 W C 1.777 178.485 176.519 0.314 0.000 1.112 82 W CA -0.528 56.990 57.345 0.288 0.000 1.682 82 W CB -0.295 29.289 29.460 0.208 0.000 1.065 82 W HN 0.002 nan 8.180 nan 0.000 0.570 83 D N 1.298 121.925 120.400 0.378 0.000 2.230 83 D HA -0.279 4.362 4.640 0.001 0.000 0.189 83 D C 1.636 178.102 176.300 0.276 0.000 1.006 83 D CA 2.154 56.351 54.000 0.329 0.000 0.853 83 D CB -0.485 40.441 40.800 0.209 0.000 0.959 83 D HN 0.268 nan 8.370 nan 0.000 0.449 84 E N -0.756 119.520 120.200 0.126 0.000 2.187 84 E HA -0.221 4.129 4.350 0.001 0.000 0.199 84 E C 2.233 178.900 176.600 0.112 0.000 1.004 84 E CA 1.008 57.457 56.400 0.082 0.000 0.813 84 E CB -0.300 29.363 29.700 -0.060 0.000 0.736 84 E HN 0.525 nan 8.360 nan 0.000 0.468 85 W N 0.464 121.950 121.300 0.311 0.000 2.388 85 W HA -0.080 4.581 4.660 0.001 0.000 0.294 85 W C 2.589 179.287 176.519 0.299 0.000 1.212 85 W CA 0.816 58.349 57.345 0.314 0.000 1.271 85 W CB -0.119 29.576 29.460 0.392 0.000 1.126 85 W HN 0.070 nan 8.180 nan 0.000 0.535 86 A N -0.636 122.499 122.820 0.525 0.000 1.903 86 A HA -0.107 4.213 4.320 0.001 0.000 0.213 86 A C 1.698 179.412 177.584 0.217 0.000 1.185 86 A CA 0.983 53.289 52.037 0.448 0.000 0.628 86 A CB -1.223 18.118 19.000 0.569 0.000 0.830 86 A HN 0.303 nan 8.150 nan 0.000 0.446 87 F N 1.174 120.984 119.950 -0.234 0.000 2.091 87 F HA -0.234 4.293 4.527 0.001 0.000 0.299 87 F C 2.161 177.763 175.800 -0.331 0.000 1.103 87 F CA 2.322 59.855 58.000 -0.779 0.000 1.228 87 F CB -0.283 38.325 39.000 -0.654 0.000 0.984 87 F HN 0.446 nan 8.300 nan 0.000 0.477 88 E N 0.264 120.508 120.200 0.074 0.000 2.114 88 E HA -0.318 4.032 4.350 0.001 0.000 0.199 88 E C 2.147 178.735 176.600 -0.020 0.000 1.008 88 E CA 1.945 58.421 56.400 0.127 0.000 0.810 88 E CB -0.156 29.721 29.700 0.295 0.000 0.739 88 E HN 0.445 nan 8.360 nan 0.000 0.456 89 K N -0.021 120.425 120.400 0.076 0.000 2.097 89 K HA -0.170 4.151 4.320 0.001 0.000 0.206 89 K C 1.825 178.493 176.600 0.112 0.000 1.049 89 K CA 1.554 57.932 56.287 0.151 0.000 0.933 89 K CB -0.391 32.279 32.500 0.282 0.000 0.717 89 K HN 0.431 nan 8.250 nan 0.000 0.442 90 W N 1.219 122.286 121.300 -0.388 0.000 2.354 90 W HA -0.233 4.428 4.660 0.001 0.000 0.315 90 W C 1.730 177.808 176.519 -0.735 0.000 1.206 90 W CA 1.458 58.408 57.345 -0.658 0.000 1.290 90 W CB 0.044 29.009 29.460 -0.825 0.000 1.152 90 W HN -0.008 nan 8.180 nan 0.000 0.489 91 V N -0.290 118.990 119.914 -1.056 0.000 2.626 91 V HA -0.178 3.943 4.120 0.001 0.000 0.252 91 V C 1.796 177.605 176.094 -0.475 0.000 1.067 91 V CA 1.702 63.267 62.300 -1.226 0.000 1.081 91 V CB -0.788 30.420 31.823 -1.025 0.000 0.686 91 V HN 0.016 nan 8.190 nan 0.000 0.468 92 K N 1.225 121.479 120.400 -0.243 0.000 2.426 92 K HA 0.255 4.576 4.320 0.001 0.000 0.193 92 K C 1.171 177.762 176.600 -0.015 0.000 1.028 92 K CA 0.552 56.801 56.287 -0.063 0.000 1.047 92 K CB -0.008 32.499 32.500 0.012 0.000 0.821 92 K HN 0.559 nan 8.250 nan 0.000 0.513 93 S N 1.701 117.377 115.700 -0.040 0.000 2.560 93 S HA -0.028 4.443 4.470 0.001 0.000 0.284 93 S C 0.271 174.880 174.600 0.015 0.000 1.327 93 S CA -0.311 57.937 58.200 0.081 0.000 1.055 93 S CB 0.594 63.897 63.200 0.172 0.000 0.868 93 S HN 0.185 nan 8.310 nan 0.000 0.506 94 D N 2.436 122.876 120.400 0.067 0.000 2.348 94 D HA 0.005 4.645 4.640 0.001 0.000 0.216 94 D C 1.367 177.640 176.300 -0.045 0.000 0.970 94 D CA 0.525 54.545 54.000 0.033 0.000 0.889 94 D CB 0.141 40.982 40.800 0.068 0.000 0.912 94 D HN 0.760 nan 8.370 nan 0.000 0.524 95 E N -0.437 119.742 120.200 -0.035 0.000 2.452 95 E HA -0.059 4.292 4.350 0.001 0.000 0.197 95 E C -0.182 176.128 176.600 -0.484 0.000 1.022 95 E CA -0.314 56.020 56.400 -0.110 0.000 0.890 95 E CB 0.236 30.110 29.700 0.290 0.000 0.918 95 E HN 0.245 nan 8.360 nan 0.000 0.496 96 Y N 1.626 121.474 120.300 -0.752 0.000 2.465 96 Y HA 0.057 4.608 4.550 0.001 0.000 0.331 96 Y C -0.988 174.483 175.900 -0.715 0.000 1.102 96 Y CA 0.013 57.480 58.100 -1.056 0.000 1.358 96 Y CB 0.258 38.058 38.460 -1.101 0.000 1.213 96 Y HN 0.016 nan 8.280 nan 0.000 0.525 97 H N 4.995 123.535 119.070 -0.882 0.000 3.092 97 H HA 0.601 5.157 4.556 0.001 0.000 0.308 97 H C 0.171 175.019 175.328 -0.800 0.000 1.047 97 H CA -0.370 55.272 56.048 -0.677 0.000 1.466 97 H CB 1.007 30.592 29.762 -0.295 0.000 1.597 97 H HN 0.904 nan 8.280 nan 0.000 0.512 98 G N 2.410 110.710 108.800 -0.835 0.000 2.348 98 G HA2 0.261 4.222 3.960 0.001 0.000 0.296 98 G HA3 0.261 4.222 3.960 0.001 0.000 0.296 98 G C -2.681 172.031 174.900 -0.312 0.000 1.258 98 G CA -0.929 43.860 45.100 -0.518 0.000 0.868 98 G HN 0.256 nan 8.290 nan 0.000 0.488 99 P HA 0.197 nan 4.420 nan 0.000 0.269 99 P C 0.496 177.868 177.300 0.119 0.000 1.211 99 P CA 0.302 63.410 63.100 0.013 0.000 0.781 99 P CB 0.712 32.412 31.700 -0.000 0.000 0.877 100 D N 2.000 122.472 120.400 0.121 0.000 2.230 100 D HA -0.269 4.371 4.640 0.001 0.000 0.189 100 D C 0.892 177.345 176.300 0.256 0.000 1.006 100 D CA 2.065 56.179 54.000 0.191 0.000 0.853 100 D CB -0.257 40.684 40.800 0.235 0.000 0.959 100 D HN 0.231 nan 8.370 nan 0.000 0.449 101 M N -0.784 119.004 119.600 0.313 0.000 2.797 101 M HA -0.192 4.289 4.480 0.001 0.000 0.171 101 M C -0.233 176.370 176.300 0.506 0.000 0.647 101 M CA 0.983 56.523 55.300 0.400 0.000 0.598 101 M CB -3.198 29.490 32.600 0.146 0.000 2.180 101 M HN 0.113 nan 8.290 nan 0.000 0.429 102 T N 0.841 115.628 114.554 0.387 0.000 2.907 102 T HA 0.264 4.614 4.350 0.001 0.000 0.298 102 T C 0.855 175.651 174.700 0.160 0.000 1.017 102 T CA 0.191 62.441 62.100 0.249 0.000 1.118 102 T CB 1.214 70.162 68.868 0.133 0.000 0.948 102 T HN 0.383 nan 8.240 nan 0.000 0.531 103 D N 0.680 121.077 120.400 -0.005 0.000 2.737 103 D HA -0.183 4.457 4.640 0.001 0.000 0.233 103 D C 0.110 176.234 176.300 -0.293 0.000 1.155 103 D CA 0.577 54.408 54.000 -0.281 0.000 0.667 103 D CB -1.470 39.176 40.800 -0.257 0.000 1.060 103 D HN 0.506 nan 8.370 nan 0.000 0.427 104 F N -2.353 117.528 119.950 -0.116 0.000 2.444 104 F HA 0.447 4.974 4.527 0.001 0.000 0.297 104 F C 2.156 177.830 175.800 -0.209 0.000 1.295 104 F CA 0.211 58.121 58.000 -0.150 0.000 1.286 104 F CB -0.363 38.593 39.000 -0.073 0.000 1.298 104 F HN 0.073 nan 8.300 nan 0.000 0.531 105 G N -0.570 108.145 108.800 -0.142 0.000 5.229 105 G HA2 -0.387 3.573 3.960 0.001 0.000 0.250 105 G HA3 -0.387 3.573 3.960 0.001 0.000 0.250 105 G C 1.266 176.137 174.900 -0.048 0.000 1.380 105 G CA 0.561 45.591 45.100 -0.117 0.000 0.933 105 G HN 0.954 nan 8.290 nan 0.000 0.731 106 H N 1.715 120.634 119.070 -0.252 0.000 2.251 106 H HA -0.136 4.421 4.556 0.001 0.000 0.294 106 H C 2.849 178.032 175.328 -0.241 0.000 1.078 106 H CA 1.798 57.717 56.048 -0.214 0.000 1.246 106 H CB -0.099 29.544 29.762 -0.199 0.000 1.358 106 H HN 0.658 nan 8.280 nan 0.000 0.488 107 R N 0.763 121.155 120.500 -0.180 0.000 2.276 107 R HA 0.062 4.402 4.340 0.001 0.000 0.203 107 R C 1.888 177.967 176.300 -0.370 0.000 1.017 107 R CA 1.000 56.877 56.100 -0.371 0.000 1.010 107 R CB -0.011 29.908 30.300 -0.635 0.000 0.900 107 R HN 0.035 nan 8.270 nan 0.000 0.469 108 S N 1.340 116.913 115.700 -0.211 0.000 2.461 108 S HA -0.035 4.436 4.470 0.001 0.000 0.228 108 S C 1.245 175.849 174.600 0.007 0.000 1.005 108 S CA 0.693 58.894 58.200 0.000 0.000 0.942 108 S CB 0.161 63.310 63.200 -0.084 0.000 0.776 108 S HN 0.395 nan 8.310 nan 0.000 0.514 109 Q N -0.007 119.764 119.800 -0.048 0.000 2.280 109 Q HA 0.196 4.537 4.340 0.001 0.000 0.202 109 Q C 1.113 177.080 176.000 -0.055 0.000 0.903 109 Q CA 0.279 56.060 55.803 -0.038 0.000 0.948 109 Q CB 0.348 29.048 28.738 -0.063 0.000 1.058 109 Q HN 0.184 nan 8.270 nan 0.000 0.493 110 K N -0.443 119.917 120.400 -0.067 0.000 2.639 110 K HA 0.083 4.403 4.320 0.001 0.000 0.242 110 K C 0.099 176.676 176.600 -0.039 0.000 1.386 110 K CA -0.122 56.124 56.287 -0.069 0.000 0.780 110 K CB -0.501 31.935 32.500 -0.107 0.000 1.790 110 K HN -0.055 nan 8.250 nan 0.000 0.369 111 D N 4.479 124.851 120.400 -0.048 0.000 2.412 111 D HA 0.012 4.653 4.640 0.001 0.000 0.257 111 D C -1.517 174.825 176.300 0.071 0.000 1.217 111 D CA -1.258 52.751 54.000 0.015 0.000 0.897 111 D CB 1.239 42.057 40.800 0.030 0.000 1.132 111 D HN -0.032 nan 8.370 nan 0.000 0.493 112 P HA -0.118 nan 4.420 nan 0.000 0.219 112 P C 1.079 178.405 177.300 0.044 0.000 1.150 112 P CA 0.540 63.658 63.100 0.031 0.000 0.814 112 P CB 0.630 32.337 31.700 0.012 0.000 0.787 113 E N -0.420 119.824 120.200 0.073 0.000 2.046 113 E HA -0.120 4.231 4.350 0.001 0.000 0.190 113 E C 1.918 178.584 176.600 0.110 0.000 0.982 113 E CA 0.667 57.108 56.400 0.069 0.000 0.800 113 E CB -0.830 28.911 29.700 0.069 0.000 0.756 113 E HN 0.104 nan 8.360 nan 0.000 0.449 114 F N 1.532 121.496 119.950 0.022 0.000 2.126 114 F HA -0.219 4.309 4.527 0.001 0.000 0.299 114 F C 2.200 178.051 175.800 0.085 0.000 1.096 114 F CA 1.832 59.865 58.000 0.056 0.000 1.255 114 F CB -0.501 38.524 39.000 0.041 0.000 0.997 114 F HN 0.052 nan 8.300 nan 0.000 0.479 115 A N 0.196 123.205 122.820 0.315 0.000 1.948 115 A HA -0.150 4.170 4.320 0.001 0.000 0.220 115 A C 2.382 179.927 177.584 -0.065 0.000 1.177 115 A CA 2.044 54.176 52.037 0.159 0.000 0.636 115 A CB -1.539 17.459 19.000 -0.002 0.000 0.815 115 A HN 0.525 nan 8.150 nan 0.000 0.449 116 A N -0.799 121.982 122.820 -0.067 0.000 1.930 116 A HA 0.123 4.444 4.320 0.001 0.000 0.215 116 A C 2.202 179.779 177.584 -0.013 0.000 1.176 116 A CA 1.477 53.465 52.037 -0.082 0.000 0.632 116 A CB -0.759 18.211 19.000 -0.050 0.000 0.819 116 A HN 0.376 nan 8.150 nan 0.000 0.445 117 V N -1.145 118.749 119.914 -0.035 0.000 2.295 117 V HA -0.284 3.836 4.120 0.001 0.000 0.246 117 V C 2.385 178.444 176.094 -0.058 0.000 1.049 117 V CA 2.105 64.359 62.300 -0.077 0.000 1.024 117 V CB -1.168 30.544 31.823 -0.184 0.000 0.648 117 V HN 0.706 nan 8.190 nan 0.000 0.447 118 Y N 1.116 121.286 120.300 -0.216 0.000 2.165 118 Y HA -0.294 4.256 4.550 0.001 0.000 0.286 118 Y C 2.601 178.480 175.900 -0.034 0.000 1.155 118 Y CA 2.231 60.242 58.100 -0.148 0.000 1.164 118 Y CB -0.446 37.999 38.460 -0.026 0.000 0.978 118 Y HN 0.392 nan 8.280 nan 0.000 0.513 119 H N -0.638 118.305 119.070 -0.211 0.000 2.363 119 H HA -0.041 4.515 4.556 0.001 0.000 0.301 119 H C 2.116 177.310 175.328 -0.223 0.000 1.074 119 H CA 1.552 57.431 56.048 -0.282 0.000 1.354 119 H CB -0.377 29.321 29.762 -0.106 0.000 1.397 119 H HN 0.376 nan 8.280 nan 0.000 0.516 120 E N 0.913 121.115 120.200 0.003 0.000 2.051 120 E HA -0.177 4.174 4.350 0.001 0.000 0.192 120 E C 2.119 178.713 176.600 -0.010 0.000 0.991 120 E CA 1.382 57.779 56.400 -0.004 0.000 0.799 120 E CB 0.031 29.735 29.700 0.008 0.000 0.748 120 E HN 0.353 nan 8.360 nan 0.000 0.449 121 E N -0.251 119.938 120.200 -0.017 0.000 2.012 121 E HA -0.218 4.132 4.350 0.001 0.000 0.197 121 E C 1.986 178.650 176.600 0.107 0.000 1.007 121 E CA 1.817 58.270 56.400 0.090 0.000 0.816 121 E CB -0.436 29.342 29.700 0.131 0.000 0.762 121 E HN 0.324 nan 8.360 nan 0.000 0.451 122 M N 0.191 119.655 119.600 -0.226 0.000 2.143 122 M HA -0.240 4.241 4.480 0.001 0.000 0.258 122 M C 1.926 178.202 176.300 -0.039 0.000 1.071 122 M CA 2.229 57.318 55.300 -0.352 0.000 1.088 122 M CB -0.467 31.550 32.600 -0.971 0.000 1.360 122 M HN 0.174 nan 8.290 nan 0.000 0.404 123 A N -0.241 122.531 122.820 -0.080 0.000 1.902 123 A HA -0.203 4.118 4.320 0.001 0.000 0.217 123 A C 2.153 179.772 177.584 0.057 0.000 1.181 123 A CA 2.055 54.080 52.037 -0.021 0.000 0.623 123 A CB -0.667 18.312 19.000 -0.034 0.000 0.818 123 A HN 0.645 nan 8.150 nan 0.000 0.443 124 K N -1.621 118.837 120.400 0.096 0.000 2.097 124 K HA -0.083 4.237 4.320 0.001 0.000 0.205 124 K C 1.774 178.443 176.600 0.115 0.000 1.050 124 K CA 1.434 57.781 56.287 0.100 0.000 0.938 124 K CB -0.310 32.266 32.500 0.127 0.000 0.718 124 K HN 0.536 nan 8.250 nan 0.000 0.442 125 F N 2.729 122.725 119.950 0.077 0.000 2.113 125 F HA -0.194 4.334 4.527 0.001 0.000 0.297 125 F C 1.596 177.437 175.800 0.069 0.000 1.103 125 F CA 1.571 59.614 58.000 0.071 0.000 1.248 125 F CB -0.070 39.093 39.000 0.271 0.000 0.999 125 F HN -0.035 nan 8.300 nan 0.000 0.475 126 D N 0.203 120.700 120.400 0.162 0.000 2.178 126 D HA -0.195 4.445 4.640 0.001 0.000 0.201 126 D C 1.769 178.013 176.300 -0.093 0.000 0.980 126 D CA 1.641 55.662 54.000 0.035 0.000 0.842 126 D CB -0.558 40.325 40.800 0.139 0.000 0.948 126 D HN 0.470 nan 8.370 nan 0.000 0.472 127 D N -0.137 120.226 120.400 -0.062 0.000 2.117 127 D HA -0.099 4.542 4.640 0.001 0.000 0.198 127 D C 2.048 178.269 176.300 -0.132 0.000 0.982 127 D CA 0.803 54.760 54.000 -0.071 0.000 0.828 127 D CB 0.325 41.148 40.800 0.039 0.000 0.967 127 D HN -0.111 nan 8.370 nan 0.000 0.464 128 R N 0.173 120.559 120.500 -0.191 0.000 2.082 128 R HA -0.099 4.242 4.340 0.001 0.000 0.234 128 R C 2.446 178.670 176.300 -0.125 0.000 1.136 128 R CA 1.153 57.081 56.100 -0.286 0.000 0.935 128 R CB -1.083 28.724 30.300 -0.822 0.000 0.842 128 R HN 0.231 nan 8.270 nan 0.000 0.430 129 V N 1.764 121.593 119.914 -0.142 0.000 2.546 129 V HA -0.221 3.900 4.120 0.001 0.000 0.254 129 V C 2.373 178.384 176.094 -0.139 0.000 1.076 129 V CA 1.517 63.742 62.300 -0.126 0.000 1.087 129 V CB -0.513 31.124 31.823 -0.310 0.000 0.674 129 V HN 0.258 nan 8.190 nan 0.000 0.470 130 L N -1.377 119.693 121.223 -0.255 0.000 2.307 130 L HA 0.007 4.348 4.340 0.001 0.000 0.211 130 L C 2.243 178.876 176.870 -0.395 0.000 1.099 130 L CA 1.246 55.859 54.840 -0.378 0.000 0.816 130 L CB -0.280 41.421 42.059 -0.598 0.000 0.952 130 L HN 0.451 nan 8.230 nan 0.000 0.455 131 H N -3.090 115.957 119.070 -0.038 0.000 2.594 131 H HA 0.102 4.658 4.556 0.001 0.000 0.274 131 H C 0.349 175.665 175.328 -0.020 0.000 0.982 131 H CA -0.370 55.658 56.048 -0.033 0.000 1.228 131 H CB 0.655 30.388 29.762 -0.048 0.000 1.447 131 H HN -0.040 nan 8.280 nan 0.000 0.485 132 D N 1.561 122.011 120.400 0.084 0.000 2.374 132 D HA -0.033 4.608 4.640 0.001 0.000 0.240 132 D C 0.300 176.655 176.300 0.091 0.000 1.229 132 D CA 0.010 54.053 54.000 0.073 0.000 0.895 132 D CB 0.491 41.316 40.800 0.040 0.000 1.046 132 D HN 0.244 nan 8.370 nan 0.000 0.498 133 D N 3.027 123.467 120.400 0.065 0.000 2.123 133 D HA -0.182 4.458 4.640 0.001 0.000 0.196 133 D C 1.634 177.961 176.300 0.045 0.000 0.992 133 D CA 1.112 55.141 54.000 0.048 0.000 0.833 133 D CB 0.208 41.030 40.800 0.036 0.000 0.954 133 D HN 0.546 nan 8.370 nan 0.000 0.455 134 A N 0.763 123.620 122.820 0.062 0.000 1.873 134 A HA -0.160 4.161 4.320 0.001 0.000 0.215 134 A C 2.078 179.697 177.584 0.058 0.000 1.186 134 A CA 0.865 52.931 52.037 0.050 0.000 0.616 134 A CB -0.966 18.074 19.000 0.067 0.000 0.823 134 A HN 0.180 nan 8.150 nan 0.000 0.442 135 F N 0.996 120.923 119.950 -0.039 0.000 2.069 135 F HA -0.130 4.398 4.527 0.001 0.000 0.298 135 F C 2.619 178.383 175.800 -0.059 0.000 1.113 135 F CA 1.309 59.289 58.000 -0.034 0.000 1.214 135 F CB -0.603 38.342 39.000 -0.092 0.000 0.978 135 F HN 0.258 nan 8.300 nan 0.000 0.474 136 A N 0.405 123.228 122.820 0.004 0.000 1.873 136 A HA -0.167 4.154 4.320 0.001 0.000 0.218 136 A C 2.407 179.923 177.584 -0.114 0.000 1.193 136 A CA 2.221 54.207 52.037 -0.085 0.000 0.629 136 A CB -1.700 17.292 19.000 -0.014 0.000 0.826 136 A HN 0.531 nan 8.150 nan 0.000 0.447 137 A N -0.938 121.834 122.820 -0.081 0.000 2.024 137 A HA -0.189 4.131 4.320 0.001 0.000 0.220 137 A C 2.113 179.597 177.584 -0.166 0.000 1.164 137 A CA 2.143 54.128 52.037 -0.087 0.000 0.643 137 A CB -0.356 18.609 19.000 -0.058 0.000 0.806 137 A HN 0.598 nan 8.150 nan 0.000 0.451 138 K N -2.353 117.870 120.400 -0.294 0.000 2.078 138 K HA 0.025 4.346 4.320 0.001 0.000 0.203 138 K C 1.340 177.542 176.600 -0.663 0.000 1.043 138 K CA 1.114 57.082 56.287 -0.530 0.000 0.960 138 K CB -0.030 32.030 32.500 -0.734 0.000 0.761 138 K HN 0.518 nan 8.250 nan 0.000 0.448 139 Y N -1.398 118.672 120.300 -0.383 0.000 2.498 139 Y HA 0.267 4.818 4.550 0.001 0.000 0.259 139 Y C 1.924 177.779 175.900 -0.076 0.000 1.086 139 Y CA 0.221 58.171 58.100 -0.250 0.000 1.287 139 Y CB 0.306 38.500 38.460 -0.443 0.000 1.146 139 Y HN 0.130 nan 8.280 nan 0.000 0.523 140 G N -0.570 108.201 108.800 -0.048 0.000 2.650 140 G HA2 -0.142 3.818 3.960 0.001 0.000 0.214 140 G HA3 -0.142 3.818 3.960 0.001 0.000 0.214 140 G C -0.248 174.722 174.900 0.116 0.000 1.136 140 G CA 0.285 45.413 45.100 0.048 0.000 0.789 140 G HN 0.202 nan 8.290 nan 0.000 0.536 141 D N 0.197 120.633 120.400 0.060 0.000 2.396 141 D HA 0.298 4.939 4.640 0.001 0.000 0.225 141 D C 1.606 177.955 176.300 0.082 0.000 1.121 141 D CA -0.426 53.613 54.000 0.065 0.000 0.853 141 D CB 0.779 41.577 40.800 -0.003 0.000 1.043 141 D HN -0.013 nan 8.370 nan 0.000 0.500 142 L N 3.323 124.622 121.223 0.127 0.000 2.093 142 L HA 0.090 4.430 4.340 0.001 0.000 0.208 142 L C 2.007 178.886 176.870 0.014 0.000 1.085 142 L CA 0.939 55.851 54.840 0.121 0.000 0.755 142 L CB -0.737 41.422 42.059 0.166 0.000 0.904 142 L HN 0.783 nan 8.230 nan 0.000 0.435 143 G N 0.155 108.929 108.800 -0.043 0.000 3.675 143 G HA2 -0.316 3.645 3.960 0.001 0.000 0.275 143 G HA3 -0.316 3.645 3.960 0.001 0.000 0.275 143 G C 0.235 175.046 174.900 -0.148 0.000 1.648 143 G CA -0.055 44.992 45.100 -0.089 0.000 1.093 143 G HN 0.113 nan 8.290 nan 0.000 0.617 144 L N 1.693 122.817 121.223 -0.166 0.000 2.437 144 L HA 0.577 4.918 4.340 0.001 0.000 0.243 144 L C 0.674 177.358 176.870 -0.310 0.000 1.346 144 L CA -0.300 54.401 54.840 -0.233 0.000 1.233 144 L CB 0.211 42.127 42.059 -0.239 0.000 1.436 144 L HN 0.385 nan 8.230 nan 0.000 0.416 145 V N -0.127 119.569 119.914 -0.365 0.000 3.103 145 V HA 0.241 4.362 4.120 0.001 0.000 0.318 145 V C 0.870 176.593 176.094 -0.618 0.000 1.114 145 V CA -0.374 61.614 62.300 -0.521 0.000 1.020 145 V CB 1.969 33.481 31.823 -0.518 0.000 1.085 145 V HN 0.393 nan 8.190 nan 0.000 0.446 146 Y N 2.655 122.531 120.300 -0.706 0.000 2.133 146 Y HA -0.234 4.316 4.550 0.001 0.000 0.279 146 Y C 2.343 177.557 175.900 -1.144 0.000 1.209 146 Y CA 2.479 59.896 58.100 -1.140 0.000 1.152 146 Y CB -1.215 36.049 38.460 -1.992 0.000 0.961 146 Y HN 0.801 nan 8.280 nan 0.000 0.512 147 G N -0.638 107.688 108.800 -0.791 0.000 2.514 147 G HA2 -0.330 3.631 3.960 0.001 0.000 0.217 147 G HA3 -0.330 3.631 3.960 0.001 0.000 0.217 147 G C 1.882 176.616 174.900 -0.277 0.000 1.198 147 G CA 1.895 46.688 45.100 -0.512 0.000 0.780 147 G HN 0.511 nan 8.290 nan 0.000 0.565 148 S N -0.006 115.530 115.700 -0.274 0.000 2.428 148 S HA -0.065 4.405 4.470 0.001 0.000 0.230 148 S C 2.188 176.770 174.600 -0.029 0.000 1.014 148 S CA 1.451 59.564 58.200 -0.144 0.000 0.957 148 S CB -0.272 62.843 63.200 -0.143 0.000 0.784 148 S HN 0.568 nan 8.310 nan 0.000 0.499 149 Q N -0.274 119.509 119.800 -0.028 0.000 2.119 149 Q HA -0.018 4.322 4.340 0.001 0.000 0.201 149 Q C 1.749 178.043 176.000 0.491 0.000 0.972 149 Q CA 1.429 57.370 55.803 0.229 0.000 0.847 149 Q CB -0.194 28.643 28.738 0.165 0.000 0.903 149 Q HN 0.651 nan 8.270 nan 0.000 0.433 150 W N 0.589 121.963 121.300 0.123 0.000 2.443 150 W HA 0.018 4.679 4.660 0.001 0.000 0.296 150 W C 1.863 178.416 176.519 0.056 0.000 1.202 150 W CA 0.549 57.965 57.345 0.118 0.000 1.312 150 W CB -0.116 29.422 29.460 0.129 0.000 1.120 150 W HN 0.051 nan 8.180 nan 0.000 0.536 151 R N -0.604 120.037 120.500 0.235 0.000 2.334 151 R HA 0.372 4.712 4.340 0.001 0.000 0.212 151 R C 0.356 176.651 176.300 -0.007 0.000 0.897 151 R CA 0.651 56.786 56.100 0.057 0.000 1.056 151 R CB 0.281 30.558 30.300 -0.037 0.000 1.046 151 R HN 0.002 nan 8.270 nan 0.000 0.513 152 A N 0.411 123.237 122.820 0.010 0.000 3.448 152 A HA 0.113 4.433 4.320 0.001 0.000 0.232 152 A C -0.963 176.547 177.584 -0.122 0.000 1.018 152 A CA -0.646 51.327 52.037 -0.106 0.000 0.996 152 A CB -0.088 18.806 19.000 -0.177 0.000 1.283 152 A HN 0.305 nan 8.150 nan 0.000 0.586 153 W N 1.688 122.891 121.300 -0.161 0.000 2.264 153 W HA 0.202 4.863 4.660 0.001 0.000 0.331 153 W C -0.758 175.649 176.519 -0.186 0.000 1.364 153 W CA 0.950 58.233 57.345 -0.104 0.000 1.253 153 W CB 0.228 29.665 29.460 -0.038 0.000 1.215 153 W HN 0.573 nan 8.180 nan 0.000 0.561 154 H N 3.497 122.474 119.070 -0.155 0.000 2.668 154 H HA 0.141 4.698 4.556 0.001 0.000 0.303 154 H C 0.550 175.886 175.328 0.013 0.000 1.074 154 H CA 0.359 56.358 56.048 -0.080 0.000 1.406 154 H CB 1.011 30.679 29.762 -0.158 0.000 1.442 154 H HN 0.092 nan 8.280 nan 0.000 0.482 155 T N 1.817 116.468 114.554 0.162 0.000 2.828 155 T HA 0.019 4.370 4.350 0.001 0.000 0.290 155 T C 1.426 176.188 174.700 0.103 0.000 1.019 155 T CA -0.476 61.712 62.100 0.146 0.000 1.031 155 T CB 1.066 69.995 68.868 0.102 0.000 1.001 155 T HN 0.647 nan 8.240 nan 0.000 0.531 156 S N 0.887 116.637 115.700 0.083 0.000 2.348 156 S HA -0.045 4.425 4.470 0.001 0.000 0.221 156 S C 1.441 176.065 174.600 0.040 0.000 1.033 156 S CA 0.965 59.196 58.200 0.052 0.000 1.010 156 S CB -0.088 63.140 63.200 0.047 0.000 0.891 156 S HN 0.503 nan 8.310 nan 0.000 0.442 157 K N 1.539 121.963 120.400 0.041 0.000 3.233 157 K HA 0.125 4.445 4.320 0.001 0.000 0.283 157 K C 0.956 177.578 176.600 0.037 0.000 1.209 157 K CA 0.348 56.654 56.287 0.031 0.000 1.197 157 K CB -0.967 31.549 32.500 0.026 0.000 1.431 157 K HN 0.439 nan 8.250 nan 0.000 0.326 158 G N 1.222 110.048 108.800 0.044 0.000 2.230 158 G HA2 -0.316 3.644 3.960 0.001 0.000 0.270 158 G HA3 -0.316 3.644 3.960 0.001 0.000 0.270 158 G C 0.352 175.303 174.900 0.084 0.000 0.987 158 G CA 0.841 45.977 45.100 0.059 0.000 0.664 158 G HN 0.576 nan 8.290 nan 0.000 0.539 159 D N -0.403 120.036 120.400 0.064 0.000 2.380 159 D HA 0.543 5.184 4.640 0.001 0.000 0.254 159 D C 0.360 176.668 176.300 0.012 0.000 1.288 159 D CA 0.789 54.812 54.000 0.039 0.000 1.008 159 D CB 0.780 41.596 40.800 0.027 0.000 1.099 159 D HN 0.067 nan 8.370 nan 0.000 0.537 160 T N 0.227 114.751 114.554 -0.051 0.000 2.912 160 T HA 0.557 4.907 4.350 0.001 0.000 0.299 160 T C -0.595 174.071 174.700 -0.057 0.000 1.052 160 T CA -0.509 61.498 62.100 -0.157 0.000 0.996 160 T CB 0.877 69.587 68.868 -0.264 0.000 1.070 160 T HN 0.150 nan 8.240 nan 0.000 0.465 161 I N 2.435 123.001 120.570 -0.007 0.000 2.465 161 I HA 0.312 4.483 4.170 0.001 0.000 0.291 161 I C -0.530 175.598 176.117 0.019 0.000 1.014 161 I CA -0.728 60.583 61.300 0.019 0.000 1.093 161 I CB 1.976 40.000 38.000 0.040 0.000 1.267 161 I HN 0.500 nan 8.210 nan 0.000 0.431 162 D N 5.913 126.305 120.400 -0.012 0.000 2.631 162 D HA 0.101 4.741 4.640 0.001 0.000 0.227 162 D C 1.185 177.484 176.300 -0.001 0.000 1.146 162 D CA 0.132 54.123 54.000 -0.015 0.000 1.009 162 D CB 0.480 41.249 40.800 -0.052 0.000 1.057 162 D HN 0.459 nan 8.370 nan 0.000 0.509 163 Q N 1.129 120.935 119.800 0.010 0.000 2.065 163 Q HA -0.232 4.109 4.340 0.001 0.000 0.213 163 Q C 1.839 177.833 176.000 -0.009 0.000 1.012 163 Q CA 1.328 57.110 55.803 -0.035 0.000 0.876 163 Q CB 0.072 28.772 28.738 -0.064 0.000 0.954 163 Q HN 0.545 nan 8.270 nan 0.000 0.413 164 L N -0.388 120.864 121.223 0.048 0.000 1.976 164 L HA -0.143 4.197 4.340 0.001 0.000 0.209 164 L C 2.384 179.336 176.870 0.137 0.000 1.071 164 L CA 1.563 56.465 54.840 0.104 0.000 0.746 164 L CB -1.030 41.156 42.059 0.212 0.000 0.890 164 L HN 0.404 nan 8.230 nan 0.000 0.432 165 G N -0.578 108.307 108.800 0.141 0.000 2.507 165 G HA2 -0.314 3.647 3.960 0.001 0.000 0.221 165 G HA3 -0.314 3.647 3.960 0.001 0.000 0.221 165 G C 1.054 175.997 174.900 0.072 0.000 1.119 165 G CA 1.190 46.386 45.100 0.160 0.000 0.751 165 G HN 0.393 nan 8.290 nan 0.000 0.574 166 D N -0.110 120.304 120.400 0.024 0.000 2.137 166 D HA -0.022 4.619 4.640 0.001 0.000 0.202 166 D C 2.806 179.094 176.300 -0.021 0.000 0.970 166 D CA 0.516 54.511 54.000 -0.007 0.000 0.837 166 D CB -0.497 40.290 40.800 -0.022 0.000 0.981 166 D HN 0.205 nan 8.370 nan 0.000 0.475 167 V N 1.596 121.501 119.914 -0.015 0.000 2.332 167 V HA -0.222 3.899 4.120 0.001 0.000 0.248 167 V C 2.517 178.558 176.094 -0.088 0.000 1.055 167 V CA 1.174 63.459 62.300 -0.024 0.000 1.038 167 V CB -0.444 31.396 31.823 0.029 0.000 0.651 167 V HN 0.205 nan 8.190 nan 0.000 0.450 168 I N -0.247 120.262 120.570 -0.103 0.000 2.264 168 I HA -0.240 3.931 4.170 0.001 0.000 0.248 168 I C 2.595 178.633 176.117 -0.132 0.000 1.111 168 I CA 1.482 62.681 61.300 -0.168 0.000 1.382 168 I CB -0.358 37.559 38.000 -0.137 0.000 1.060 168 I HN 0.325 nan 8.210 nan 0.000 0.418 169 E N 0.580 120.729 120.200 -0.085 0.000 2.047 169 E HA -0.208 4.142 4.350 0.001 0.000 0.191 169 E C 2.215 178.735 176.600 -0.132 0.000 0.987 169 E CA 1.023 57.365 56.400 -0.096 0.000 0.799 169 E CB -0.109 29.548 29.700 -0.071 0.000 0.752 169 E HN 0.265 nan 8.360 nan 0.000 0.449 170 Q N 0.029 119.763 119.800 -0.109 0.000 2.133 170 Q HA -0.193 4.148 4.340 0.001 0.000 0.208 170 Q C 2.333 178.273 176.000 -0.101 0.000 0.991 170 Q CA 1.298 57.042 55.803 -0.099 0.000 0.867 170 Q CB -0.327 28.398 28.738 -0.022 0.000 0.911 170 Q HN 0.427 nan 8.270 nan 0.000 0.417 171 I N 0.265 120.763 120.570 -0.120 0.000 2.179 171 I HA -0.296 3.874 4.170 0.001 0.000 0.242 171 I C 2.178 178.200 176.117 -0.160 0.000 1.088 171 I CA 1.224 62.438 61.300 -0.143 0.000 1.357 171 I CB -0.203 37.673 38.000 -0.207 0.000 1.051 171 I HN 0.142 nan 8.210 nan 0.000 0.409 172 K N 0.315 120.618 120.400 -0.161 0.000 2.057 172 K HA -0.149 4.172 4.320 0.001 0.000 0.207 172 K C 1.983 178.485 176.600 -0.162 0.000 1.049 172 K CA 2.078 58.273 56.287 -0.153 0.000 0.931 172 K CB -0.260 32.159 32.500 -0.135 0.000 0.714 172 K HN 0.485 nan 8.250 nan 0.000 0.440 173 T N -2.605 111.819 114.554 -0.218 0.000 3.037 173 T HA 0.047 4.397 4.350 0.001 0.000 0.252 173 T C 0.439 174.977 174.700 -0.271 0.000 1.073 173 T CA 0.194 62.114 62.100 -0.300 0.000 1.091 173 T CB 0.181 68.772 68.868 -0.461 0.000 0.935 173 T HN 0.028 nan 8.240 nan 0.000 0.488 174 H N 1.180 120.198 119.070 -0.087 0.000 2.511 174 H HA 0.329 4.886 4.556 0.001 0.000 0.228 174 H C -2.125 173.126 175.328 -0.129 0.000 1.424 174 H CA -2.670 53.332 56.048 -0.077 0.000 1.321 174 H CB 0.988 30.728 29.762 -0.037 0.000 1.720 174 H HN 0.216 nan 8.280 nan 0.000 0.512 175 P HA -0.193 nan 4.420 nan 0.000 0.216 175 P C 0.543 177.643 177.300 -0.334 0.000 1.150 175 P CA 1.289 64.198 63.100 -0.319 0.000 0.843 175 P CB 0.182 31.558 31.700 -0.540 0.000 0.787 176 Y N 0.027 120.301 120.300 -0.043 0.000 2.627 176 Y HA 0.265 4.816 4.550 0.001 0.000 0.339 176 Y C 1.385 177.257 175.900 -0.045 0.000 1.137 176 Y CA -0.669 57.379 58.100 -0.085 0.000 1.361 176 Y CB -0.965 37.452 38.460 -0.073 0.000 1.180 176 Y HN -0.089 nan 8.280 nan 0.000 0.512 177 S N 0.635 116.387 115.700 0.087 0.000 2.537 177 S HA 0.287 4.757 4.470 0.001 0.000 0.275 177 S C 1.010 175.674 174.600 0.105 0.000 1.272 177 S CA -0.627 57.623 58.200 0.083 0.000 1.050 177 S CB 0.640 63.894 63.200 0.090 0.000 0.961 177 S HN 0.543 nan 8.310 nan 0.000 0.496 178 R N 2.847 123.405 120.500 0.097 0.000 2.426 178 R HA 0.243 4.583 4.340 0.001 0.000 0.263 178 R C 0.562 176.907 176.300 0.075 0.000 0.961 178 R CA 0.025 56.196 56.100 0.118 0.000 1.086 178 R CB 0.215 30.575 30.300 0.099 0.000 1.186 178 R HN 0.555 nan 8.270 nan 0.000 0.537 179 R N 0.414 120.952 120.500 0.062 0.000 2.596 179 R HA 0.223 4.564 4.340 0.001 0.000 0.369 179 R C -0.090 176.232 176.300 0.036 0.000 1.042 179 R CA -0.172 55.946 56.100 0.031 0.000 1.120 179 R CB 0.562 30.871 30.300 0.016 0.000 1.353 179 R HN 0.033 nan 8.270 nan 0.000 0.564 180 L N 2.174 123.446 121.223 0.083 0.000 2.511 180 L HA 0.281 4.622 4.340 0.001 0.000 0.239 180 L C -0.065 176.862 176.870 0.094 0.000 1.400 180 L CA 0.339 55.258 54.840 0.131 0.000 1.226 180 L CB -0.433 41.764 42.059 0.230 0.000 1.475 180 L HN 0.085 nan 8.230 nan 0.000 0.428 181 I N 0.191 120.745 120.570 -0.028 0.000 2.525 181 I HA 0.461 4.631 4.170 0.001 0.000 0.301 181 I C -0.357 175.600 176.117 -0.266 0.000 0.992 181 I CA -0.845 60.362 61.300 -0.155 0.000 1.162 181 I CB 2.510 40.431 38.000 -0.131 0.000 1.332 181 I HN -0.132 nan 8.210 nan 0.000 0.458 182 V N 3.890 123.513 119.914 -0.485 0.000 2.524 182 V HA 0.265 4.386 4.120 0.001 0.000 0.297 182 V C -0.324 175.513 176.094 -0.427 0.000 1.035 182 V CA -0.424 61.538 62.300 -0.563 0.000 0.867 182 V CB 1.786 32.992 31.823 -1.028 0.000 1.004 182 V HN 0.781 nan 8.190 nan 0.000 0.426 183 S N 3.067 118.624 115.700 -0.240 0.000 2.549 183 S HA 0.787 5.258 4.470 0.001 0.000 0.297 183 S C 0.686 175.439 174.600 0.256 0.000 1.115 183 S CA 0.322 58.509 58.200 -0.022 0.000 1.059 183 S CB 1.878 65.032 63.200 -0.076 0.000 1.046 183 S HN 1.029 nan 8.310 nan 0.000 0.506 184 A N 3.787 126.901 122.820 0.491 0.000 2.469 184 A HA 0.294 4.615 4.320 0.001 0.000 0.245 184 A C -0.108 177.817 177.584 0.567 0.000 1.221 184 A CA -0.489 51.923 52.037 0.625 0.000 0.946 184 A CB 0.160 19.552 19.000 0.653 0.000 1.049 184 A HN 0.802 nan 8.150 nan 0.000 0.529 185 W N 1.890 123.422 121.300 0.386 0.000 2.291 185 W HA 0.445 5.105 4.660 0.001 0.000 0.312 185 W C -1.260 175.501 176.519 0.403 0.000 1.061 185 W CA -0.585 56.931 57.345 0.285 0.000 1.296 185 W CB 0.829 30.402 29.460 0.189 0.000 1.223 185 W HN 0.201 nan 8.180 nan 0.000 0.421 186 N N 7.265 125.941 118.700 -0.041 0.000 2.442 186 N HA 0.266 5.006 4.740 0.001 0.000 0.274 186 N C -1.972 173.399 175.510 -0.231 0.000 1.002 186 N CA -1.891 51.142 53.050 -0.028 0.000 0.910 186 N CB 2.369 40.585 38.487 -0.452 0.000 1.244 186 N HN 0.061 nan 8.380 nan 0.000 0.492 187 P HA -0.167 nan 4.420 nan 0.000 0.216 187 P C 0.752 177.998 177.300 -0.090 0.000 1.153 187 P CA 1.553 64.633 63.100 -0.034 0.000 0.858 187 P CB 0.267 32.022 31.700 0.091 0.000 0.789 188 E N -1.082 119.066 120.200 -0.087 0.000 2.338 188 E HA -0.151 4.200 4.350 0.001 0.000 0.197 188 E C 0.940 177.449 176.600 -0.151 0.000 1.007 188 E CA 0.985 57.327 56.400 -0.098 0.000 0.849 188 E CB -0.604 29.049 29.700 -0.078 0.000 0.774 188 E HN 0.280 nan 8.360 nan 0.000 0.506 189 D N 1.006 121.271 120.400 -0.226 0.000 2.338 189 D HA -0.018 4.622 4.640 0.001 0.000 0.224 189 D C 2.199 178.337 176.300 -0.271 0.000 0.967 189 D CA 0.475 54.324 54.000 -0.251 0.000 0.896 189 D CB -0.216 40.394 40.800 -0.317 0.000 1.028 189 D HN 0.028 nan 8.370 nan 0.000 0.493 190 V N 2.271 121.954 119.914 -0.386 0.000 2.353 190 V HA -0.248 3.872 4.120 0.001 0.000 0.260 190 V C -0.600 175.357 176.094 -0.228 0.000 1.091 190 V CA 2.104 64.127 62.300 -0.462 0.000 1.088 190 V CB -1.356 30.033 31.823 -0.723 0.000 0.672 190 V HN 0.193 nan 8.190 nan 0.000 0.455 191 P HA -0.028 nan 4.420 nan 0.000 0.222 191 P C 1.795 179.062 177.300 -0.055 0.000 1.157 191 P CA 1.177 64.241 63.100 -0.060 0.000 0.816 191 P CB -0.056 31.625 31.700 -0.033 0.000 0.813 192 T N -1.277 113.230 114.554 -0.078 0.000 3.043 192 T HA 0.141 4.491 4.350 0.001 0.000 0.263 192 T C 0.861 175.526 174.700 -0.057 0.000 1.094 192 T CA 0.278 62.343 62.100 -0.059 0.000 1.127 192 T CB -0.633 68.194 68.868 -0.068 0.000 0.905 192 T HN -0.064 nan 8.240 nan 0.000 0.490 193 M N 0.486 120.028 119.600 -0.096 0.000 2.248 193 M HA 0.270 4.751 4.480 0.001 0.000 0.337 193 M C 1.687 177.969 176.300 -0.030 0.000 1.121 193 M CA -0.292 54.952 55.300 -0.094 0.000 1.155 193 M CB 0.781 33.276 32.600 -0.175 0.000 1.514 193 M HN 0.092 nan 8.290 nan 0.000 0.452 194 A N 2.760 125.590 122.820 0.016 0.000 1.968 194 A HA 0.101 4.421 4.320 0.001 0.000 0.217 194 A C 0.675 178.323 177.584 0.106 0.000 1.169 194 A CA 1.045 53.158 52.037 0.127 0.000 0.638 194 A CB 0.112 19.297 19.000 0.308 0.000 0.812 194 A HN 0.626 nan 8.150 nan 0.000 0.446 195 L N 0.952 122.132 121.223 -0.071 0.000 2.514 195 L HA 0.406 4.747 4.340 0.001 0.000 0.257 195 L C -2.765 174.022 176.870 -0.138 0.000 1.101 195 L CA -1.962 52.818 54.840 -0.101 0.000 0.911 195 L CB 1.518 43.377 42.059 -0.333 0.000 1.162 195 L HN -0.072 nan 8.230 nan 0.000 0.477 196 P HA 0.170 nan 4.420 nan 0.000 0.266 196 P C -2.562 174.767 177.300 0.049 0.000 1.193 196 P CA -0.808 62.217 63.100 -0.125 0.000 0.770 196 P CB -0.472 31.162 31.700 -0.110 0.000 0.836 197 P HA -0.026 nan 4.420 nan 0.000 0.261 197 P C 0.582 178.116 177.300 0.391 0.000 1.173 197 P CA 0.266 63.457 63.100 0.153 0.000 0.760 197 P CB 0.071 31.916 31.700 0.242 0.000 0.783 198 C N 1.665 121.149 119.300 0.308 0.000 2.505 198 C HA -0.035 4.426 4.460 0.001 0.000 0.279 198 C C 1.041 176.309 174.990 0.464 0.000 1.316 198 C CA 0.411 59.656 59.018 0.378 0.000 1.720 198 C CB -1.530 26.453 27.740 0.406 0.000 2.050 198 C HN 0.639 nan 8.230 nan 0.000 0.493 199 H N 0.530 119.878 119.070 0.465 0.000 3.008 199 H HA 0.171 4.728 4.556 0.001 0.000 0.268 199 H C 0.986 176.595 175.328 0.468 0.000 1.323 199 H CA -0.344 55.891 56.048 0.312 0.000 1.401 199 H CB 0.286 30.159 29.762 0.184 0.000 1.556 199 H HN 0.194 nan 8.280 nan 0.000 0.502 200 T N 2.655 117.494 114.554 0.474 0.000 2.857 200 T HA -0.019 4.332 4.350 0.001 0.000 0.266 200 T C 0.582 175.514 174.700 0.385 0.000 1.048 200 T CA 0.615 62.986 62.100 0.452 0.000 1.139 200 T CB 0.244 69.289 68.868 0.295 0.000 0.874 200 T HN 0.447 nan 8.240 nan 0.000 0.455 201 L N 0.314 121.728 121.223 0.318 0.000 2.672 201 L HA 0.508 4.848 4.340 0.001 0.000 0.256 201 L C -2.164 174.812 176.870 0.177 0.000 0.946 201 L CA -1.283 53.666 54.840 0.181 0.000 0.889 201 L CB 1.408 43.498 42.059 0.051 0.000 1.441 201 L HN 0.288 nan 8.230 nan 0.000 0.418 202 Y N 1.177 121.430 120.300 -0.079 0.000 2.581 202 Y HA 0.762 5.313 4.550 0.001 0.000 0.345 202 Y C -1.209 174.533 175.900 -0.262 0.000 1.036 202 Y CA -0.917 57.061 58.100 -0.203 0.000 1.042 202 Y CB 1.544 39.830 38.460 -0.289 0.000 1.289 202 Y HN 0.731 nan 8.280 nan 0.000 0.471 203 Q N 1.836 121.560 119.800 -0.127 0.000 2.323 203 Q HA 0.532 4.872 4.340 0.001 0.000 0.271 203 Q C -2.083 173.822 176.000 -0.160 0.000 1.048 203 Q CA -0.723 54.992 55.803 -0.148 0.000 0.792 203 Q CB 1.767 30.475 28.738 -0.050 0.000 1.280 203 Q HN 0.722 nan 8.270 nan 0.000 0.441 204 F N 2.073 122.103 119.950 0.134 0.000 2.378 204 F HA 0.517 5.044 4.527 0.001 0.000 0.325 204 F C -0.533 175.393 175.800 0.210 0.000 1.097 204 F CA -0.308 57.785 58.000 0.155 0.000 1.079 204 F CB 0.983 40.043 39.000 0.100 0.000 1.240 204 F HN 0.484 nan 8.300 nan 0.000 0.519 205 Y N 0.653 121.101 120.300 0.246 0.000 2.442 205 Y HA 0.624 5.175 4.550 0.001 0.000 0.330 205 Y C -1.878 174.102 175.900 0.133 0.000 1.100 205 Y CA -1.094 57.097 58.100 0.152 0.000 1.034 205 Y CB 1.373 39.897 38.460 0.107 0.000 1.285 205 Y HN 0.347 nan 8.280 nan 0.000 0.440 206 V N 6.638 126.355 119.914 -0.329 0.000 2.604 206 V HA 0.584 4.704 4.120 0.001 0.000 0.305 206 V C -0.860 175.047 176.094 -0.312 0.000 1.043 206 V CA -0.822 61.329 62.300 -0.248 0.000 0.888 206 V CB 1.881 33.560 31.823 -0.239 0.000 0.995 206 V HN 0.826 nan 8.190 nan 0.000 0.429 207 N N 2.568 121.216 118.700 -0.087 0.000 2.647 207 N HA 0.157 4.898 4.740 0.001 0.000 0.259 207 N C -1.172 174.401 175.510 0.104 0.000 1.098 207 N CA -0.298 52.801 53.050 0.082 0.000 0.984 207 N CB 2.104 40.597 38.487 0.011 0.000 1.683 207 N HN 0.780 nan 8.380 nan 0.000 0.501 208 D N 2.054 122.540 120.400 0.143 0.000 2.983 208 D HA -0.171 4.470 4.640 0.001 0.000 0.225 208 D C 0.760 177.098 176.300 0.064 0.000 1.174 208 D CA 1.678 55.734 54.000 0.094 0.000 0.831 208 D CB -1.500 39.342 40.800 0.071 0.000 1.104 208 D HN 1.085 nan 8.370 nan 0.000 0.421 209 G N -0.190 108.638 108.800 0.046 0.000 2.160 209 G HA2 -0.353 3.608 3.960 0.001 0.000 0.251 209 G HA3 -0.353 3.608 3.960 0.001 0.000 0.251 209 G C 0.069 174.971 174.900 0.003 0.000 1.008 209 G CA 0.851 45.951 45.100 -0.000 0.000 0.724 209 G HN 0.498 nan 8.290 nan 0.000 0.514 210 K N -0.791 119.621 120.400 0.021 0.000 2.259 210 K HA 0.703 5.023 4.320 0.001 0.000 0.252 210 K C -0.741 175.885 176.600 0.043 0.000 0.936 210 K CA -1.080 55.228 56.287 0.035 0.000 0.810 210 K CB 2.580 35.117 32.500 0.063 0.000 1.143 210 K HN 0.136 nan 8.250 nan 0.000 0.427 211 L N 1.454 122.706 121.223 0.048 0.000 2.305 211 L HA 0.374 4.714 4.340 0.001 0.000 0.284 211 L C -0.904 176.063 176.870 0.161 0.000 1.013 211 L CA 0.209 55.103 54.840 0.090 0.000 0.819 211 L CB 1.597 43.684 42.059 0.046 0.000 1.227 211 L HN 0.558 nan 8.230 nan 0.000 0.417 212 S N 5.042 120.888 115.700 0.244 0.000 2.704 212 S HA 0.750 5.220 4.470 0.001 0.000 0.305 212 S C -1.157 173.615 174.600 0.288 0.000 1.107 212 S CA -0.711 57.639 58.200 0.250 0.000 0.993 212 S CB 1.777 65.122 63.200 0.242 0.000 1.110 212 S HN 0.688 nan 8.310 nan 0.000 0.534 213 L N 1.546 122.900 121.223 0.220 0.000 2.482 213 L HA 0.487 4.828 4.340 0.001 0.000 0.263 213 L C -1.532 175.351 176.870 0.022 0.000 0.957 213 L CA -0.353 54.560 54.840 0.122 0.000 0.836 213 L CB 2.030 44.191 42.059 0.169 0.000 1.324 213 L HN 0.698 nan 8.230 nan 0.000 0.406 214 Q N 4.428 124.183 119.800 -0.075 0.000 2.331 214 Q HA 0.465 4.805 4.340 0.001 0.000 0.267 214 Q C -1.868 174.041 176.000 -0.150 0.000 1.006 214 Q CA -0.619 55.088 55.803 -0.159 0.000 0.818 214 Q CB 2.338 30.997 28.738 -0.133 0.000 1.276 214 Q HN 0.616 nan 8.270 nan 0.000 0.450 215 L N 5.599 126.655 121.223 -0.280 0.000 2.298 215 L HA 0.391 4.731 4.340 0.001 0.000 0.284 215 L C -1.708 175.035 176.870 -0.210 0.000 1.013 215 L CA -0.616 54.052 54.840 -0.287 0.000 0.824 215 L CB 0.968 42.688 42.059 -0.565 0.000 1.221 215 L HN 0.802 nan 8.230 nan 0.000 0.418 216 Y N 4.965 125.175 120.300 -0.149 0.000 2.383 216 Y HA 0.259 4.810 4.550 0.001 0.000 0.344 216 Y C -0.079 175.794 175.900 -0.045 0.000 0.986 216 Y CA -0.024 58.015 58.100 -0.102 0.000 1.175 216 Y CB 0.807 39.225 38.460 -0.070 0.000 1.152 216 Y HN 0.593 nan 8.280 nan 0.000 0.511 217 Q N 6.800 126.389 119.800 -0.352 0.000 2.368 217 Q HA 0.237 4.578 4.340 0.001 0.000 0.263 217 Q C 0.873 176.816 176.000 -0.096 0.000 1.009 217 Q CA -0.696 55.064 55.803 -0.071 0.000 0.818 217 Q CB 0.967 29.677 28.738 -0.046 0.000 1.239 217 Q HN 0.985 nan 8.270 nan 0.000 0.464 218 R N 1.329 121.926 120.500 0.162 0.000 2.096 218 R HA 0.031 4.371 4.340 0.001 0.000 0.235 218 R C 0.511 176.964 176.300 0.256 0.000 1.127 218 R CA 0.910 57.147 56.100 0.229 0.000 0.968 218 R CB 0.163 30.608 30.300 0.241 0.000 0.861 218 R HN 0.267 nan 8.270 nan 0.000 0.440 219 S N -0.705 115.177 115.700 0.302 0.000 2.540 219 S HA 0.732 5.203 4.470 0.001 0.000 0.275 219 S C -1.657 173.163 174.600 0.367 0.000 1.123 219 S CA -0.279 58.139 58.200 0.364 0.000 0.907 219 S CB 2.023 65.451 63.200 0.380 0.000 1.081 219 S HN 0.498 nan 8.310 nan 0.000 0.476 220 A N 2.702 125.690 122.820 0.279 0.000 2.574 220 A HA 0.612 4.933 4.320 0.001 0.000 0.297 220 A C -1.645 175.737 177.584 -0.337 0.000 1.062 220 A CA -0.602 51.529 52.037 0.155 0.000 0.686 220 A CB 1.677 20.945 19.000 0.447 0.000 1.285 220 A HN 0.707 nan 8.150 nan 0.000 0.403 221 D N 2.718 123.050 120.400 -0.113 0.000 2.467 221 D HA 0.329 4.969 4.640 0.001 0.000 0.220 221 D C 1.040 177.387 176.300 0.078 0.000 1.103 221 D CA -0.318 53.619 54.000 -0.106 0.000 0.886 221 D CB 0.393 41.318 40.800 0.208 0.000 1.025 221 D HN 0.437 nan 8.370 nan 0.000 0.514 222 I N 2.690 123.264 120.570 0.007 0.000 2.181 222 I HA -0.315 3.856 4.170 0.001 0.000 0.247 222 I C 1.859 178.185 176.117 0.348 0.000 1.081 222 I CA 1.226 62.603 61.300 0.129 0.000 1.340 222 I CB -0.226 37.762 38.000 -0.019 0.000 1.036 222 I HN 0.375 nan 8.210 nan 0.000 0.417 223 F N 0.466 120.529 119.950 0.187 0.000 2.147 223 F HA 0.009 4.537 4.527 0.001 0.000 0.291 223 F C 2.051 177.929 175.800 0.130 0.000 1.093 223 F CA 1.458 59.562 58.000 0.173 0.000 1.263 223 F CB 0.010 39.049 39.000 0.065 0.000 1.036 223 F HN -0.186 nan 8.300 nan 0.000 0.481 224 L N -1.133 120.154 121.223 0.106 0.000 2.463 224 L HA 0.226 4.567 4.340 0.001 0.000 0.219 224 L C 2.284 179.245 176.870 0.153 0.000 1.088 224 L CA 0.754 55.617 54.840 0.037 0.000 0.849 224 L CB -0.631 41.535 42.059 0.178 0.000 1.012 224 L HN 0.302 nan 8.230 nan 0.000 0.468 225 G N -0.627 108.291 108.800 0.196 0.000 2.599 225 G HA2 -0.055 3.905 3.960 0.001 0.000 0.210 225 G HA3 -0.055 3.905 3.960 0.001 0.000 0.210 225 G C 1.445 176.506 174.900 0.269 0.000 1.177 225 G CA 0.340 45.580 45.100 0.234 0.000 0.835 225 G HN -0.023 nan 8.290 nan 0.000 0.575 226 V N 2.445 122.510 119.914 0.252 0.000 2.313 226 V HA -0.174 3.947 4.120 0.001 0.000 0.253 226 V C 0.198 176.341 176.094 0.081 0.000 1.070 226 V CA 2.591 65.054 62.300 0.271 0.000 1.057 226 V CB -1.133 30.904 31.823 0.356 0.000 0.653 226 V HN 0.281 nan 8.190 nan 0.000 0.450 227 P HA -0.127 nan 4.420 nan 0.000 0.218 227 P C 1.491 178.654 177.300 -0.229 0.000 1.148 227 P CA 1.489 64.382 63.100 -0.345 0.000 0.822 227 P CB -0.086 31.337 31.700 -0.461 0.000 0.784 228 F N -1.055 118.845 119.950 -0.084 0.000 2.149 228 F HA -0.105 4.423 4.527 0.001 0.000 0.294 228 F C 2.262 178.047 175.800 -0.025 0.000 1.095 228 F CA 0.929 58.909 58.000 -0.034 0.000 1.276 228 F CB -0.857 38.153 39.000 0.016 0.000 1.023 228 F HN -0.214 nan 8.300 nan 0.000 0.480 229 I N 0.480 121.187 120.570 0.229 0.000 2.194 229 I HA -0.306 3.864 4.170 0.001 0.000 0.246 229 I C 2.389 178.532 176.117 0.044 0.000 1.093 229 I CA 1.622 63.011 61.300 0.148 0.000 1.355 229 I CB -1.359 36.745 38.000 0.173 0.000 1.046 229 I HN 0.182 nan 8.210 nan 0.000 0.413 230 I N 0.967 121.539 120.570 0.005 0.000 2.208 230 I HA -0.296 3.874 4.170 0.001 0.000 0.245 230 I C 2.777 178.575 176.117 -0.532 0.000 1.097 230 I CA 1.525 62.683 61.300 -0.237 0.000 1.363 230 I CB -0.546 37.290 38.000 -0.273 0.000 1.051 230 I HN 0.153 nan 8.210 nan 0.000 0.413 231 A N 0.143 122.743 122.820 -0.367 0.000 1.855 231 A HA -0.175 4.146 4.320 0.001 0.000 0.215 231 A C 2.507 180.028 177.584 -0.105 0.000 1.191 231 A CA 1.990 53.851 52.037 -0.293 0.000 0.613 231 A CB -0.861 18.122 19.000 -0.029 0.000 0.829 231 A HN 0.339 nan 8.150 nan 0.000 0.442 232 S N -1.088 114.558 115.700 -0.090 0.000 2.368 232 S HA -0.236 4.234 4.470 0.001 0.000 0.226 232 S C 1.842 176.208 174.600 -0.390 0.000 1.044 232 S CA 2.141 60.232 58.200 -0.182 0.000 1.062 232 S CB -0.619 62.446 63.200 -0.225 0.000 0.931 232 S HN 0.667 nan 8.310 nan 0.000 0.440 233 Y N 1.100 121.187 120.300 -0.355 0.000 2.373 233 Y HA 0.110 4.660 4.550 0.001 0.000 0.293 233 Y C 2.488 178.051 175.900 -0.561 0.000 1.129 233 Y CA 0.466 58.256 58.100 -0.516 0.000 1.226 233 Y CB -0.582 37.492 38.460 -0.644 0.000 1.000 233 Y HN 0.273 nan 8.280 nan 0.000 0.549 234 A N 0.018 122.490 122.820 -0.581 0.000 1.898 234 A HA -0.145 4.176 4.320 0.001 0.000 0.216 234 A C 2.234 179.955 177.584 0.230 0.000 1.181 234 A CA 1.268 53.125 52.037 -0.300 0.000 0.620 234 A CB -0.909 17.714 19.000 -0.628 0.000 0.819 234 A HN 0.493 nan 8.150 nan 0.000 0.442 235 L N -0.624 120.774 121.223 0.291 0.000 2.056 235 L HA -0.086 4.254 4.340 0.001 0.000 0.207 235 L C 2.493 179.454 176.870 0.153 0.000 1.078 235 L CA 1.242 56.271 54.840 0.314 0.000 0.749 235 L CB -0.211 41.999 42.059 0.251 0.000 0.901 235 L HN 0.498 nan 8.230 nan 0.000 0.433 236 L N -0.664 120.582 121.223 0.039 0.000 2.083 236 L HA -0.218 4.123 4.340 0.001 0.000 0.209 236 L C 2.329 179.266 176.870 0.111 0.000 1.083 236 L CA 1.714 56.569 54.840 0.024 0.000 0.752 236 L CB -0.417 41.586 42.059 -0.093 0.000 0.899 236 L HN 0.303 nan 8.230 nan 0.000 0.433 237 T N -1.504 113.142 114.554 0.154 0.000 2.833 237 T HA -0.193 4.158 4.350 0.001 0.000 0.269 237 T C 1.724 176.490 174.700 0.111 0.000 1.054 237 T CA 1.041 63.261 62.100 0.200 0.000 1.135 237 T CB -0.296 68.685 68.868 0.187 0.000 0.869 237 T HN 0.482 nan 8.240 nan 0.000 0.466 238 H N 0.529 119.645 119.070 0.076 0.000 2.333 238 H HA 0.130 4.687 4.556 0.001 0.000 0.302 238 H C 2.383 177.692 175.328 -0.030 0.000 1.075 238 H CA 1.001 57.072 56.048 0.037 0.000 1.348 238 H CB -0.212 29.574 29.762 0.039 0.000 1.393 238 H HN 0.275 nan 8.280 nan 0.000 0.509 239 L N 0.233 121.488 121.223 0.054 0.000 2.012 239 L HA -0.176 4.164 4.340 0.001 0.000 0.210 239 L C 2.711 179.487 176.870 -0.156 0.000 1.073 239 L CA 0.914 55.681 54.840 -0.120 0.000 0.748 239 L CB -0.493 41.448 42.059 -0.197 0.000 0.891 239 L HN 0.076 nan 8.230 nan 0.000 0.431 240 V N 0.113 119.948 119.914 -0.132 0.000 2.343 240 V HA -0.289 3.831 4.120 0.001 0.000 0.247 240 V C 2.771 178.756 176.094 -0.181 0.000 1.051 240 V CA 1.773 63.940 62.300 -0.221 0.000 1.036 240 V CB -0.964 30.661 31.823 -0.331 0.000 0.654 240 V HN 0.485 nan 8.190 nan 0.000 0.451 241 A N -0.394 122.365 122.820 -0.101 0.000 1.877 241 A HA -0.310 4.010 4.320 0.001 0.000 0.216 241 A C 2.133 179.682 177.584 -0.057 0.000 1.186 241 A CA 2.331 54.322 52.037 -0.077 0.000 0.620 241 A CB -0.883 18.082 19.000 -0.058 0.000 0.822 241 A HN 0.704 nan 8.150 nan 0.000 0.443 242 H N -0.146 118.826 119.070 -0.164 0.000 2.319 242 H HA -0.168 4.389 4.556 0.001 0.000 0.297 242 H C 2.007 177.154 175.328 -0.302 0.000 1.097 242 H CA 2.198 58.102 56.048 -0.240 0.000 1.285 242 H CB -0.187 29.408 29.762 -0.277 0.000 1.368 242 H HN 0.656 nan 8.280 nan 0.000 0.495 243 E N -0.807 119.217 120.200 -0.294 0.000 2.072 243 E HA -0.117 4.233 4.350 0.001 0.000 0.191 243 E C 1.518 178.030 176.600 -0.147 0.000 0.985 243 E CA 1.238 57.479 56.400 -0.265 0.000 0.801 243 E CB -0.165 29.369 29.700 -0.276 0.000 0.750 243 E HN 0.529 nan 8.360 nan 0.000 0.452 244 C N 0.821 120.028 119.300 -0.155 0.000 2.573 244 C HA 0.263 4.723 4.460 0.001 0.000 0.273 244 C C 1.417 176.356 174.990 -0.085 0.000 1.346 244 C CA 0.358 59.300 59.018 -0.127 0.000 1.702 244 C CB -1.276 26.369 27.740 -0.159 0.000 1.751 244 C HN 0.697 nan 8.230 nan 0.000 0.583 245 G N 1.158 109.923 108.800 -0.060 0.000 2.341 245 G HA2 -0.265 3.696 3.960 0.001 0.000 0.292 245 G HA3 -0.265 3.696 3.960 0.001 0.000 0.292 245 G C -0.144 174.741 174.900 -0.024 0.000 1.021 245 G CA 0.311 45.403 45.100 -0.014 0.000 0.905 245 G HN 0.583 nan 8.290 nan 0.000 0.508 246 L N -1.155 120.044 121.223 -0.039 0.000 2.313 246 L HA 0.625 4.966 4.340 0.001 0.000 0.268 246 L C 0.753 177.612 176.870 -0.018 0.000 1.010 246 L CA -1.174 53.643 54.840 -0.038 0.000 0.814 246 L CB 1.350 43.371 42.059 -0.064 0.000 1.304 246 L HN 0.180 nan 8.230 nan 0.000 0.441 247 E N -0.062 120.132 120.200 -0.010 0.000 2.280 247 E HA 0.376 4.727 4.350 0.001 0.000 0.261 247 E C -1.041 175.544 176.600 -0.026 0.000 1.088 247 E CA -0.753 55.643 56.400 -0.005 0.000 0.915 247 E CB 1.948 31.656 29.700 0.013 0.000 1.141 247 E HN 0.341 nan 8.360 nan 0.000 0.433 248 V N -0.947 118.933 119.914 -0.055 0.000 2.567 248 V HA 0.602 4.722 4.120 0.001 0.000 0.289 248 V C 0.450 176.546 176.094 0.005 0.000 1.049 248 V CA -0.199 62.049 62.300 -0.087 0.000 0.969 248 V CB 1.096 32.746 31.823 -0.288 0.000 0.995 248 V HN 0.801 nan 8.190 nan 0.000 0.471 249 G N 3.650 112.482 108.800 0.053 0.000 2.968 249 G HA2 0.540 4.500 3.960 0.001 0.000 0.206 249 G HA3 0.540 4.500 3.960 0.001 0.000 0.206 249 G C -0.180 174.793 174.900 0.122 0.000 2.051 249 G CA -0.332 44.826 45.100 0.097 0.000 0.773 249 G HN 0.761 nan 8.290 nan 0.000 0.741 250 E N -1.207 119.084 120.200 0.152 0.000 2.359 250 E HA 0.509 4.860 4.350 0.001 0.000 0.266 250 E C -1.912 174.842 176.600 0.256 0.000 0.920 250 E CA -0.783 55.729 56.400 0.187 0.000 0.788 250 E CB 2.876 32.650 29.700 0.123 0.000 1.279 250 E HN 0.179 nan 8.360 nan 0.000 0.438 251 F N 1.965 122.007 119.950 0.153 0.000 2.426 251 F HA 0.490 5.017 4.527 0.001 0.000 0.348 251 F C -1.292 174.602 175.800 0.157 0.000 1.124 251 F CA -0.965 57.122 58.000 0.146 0.000 1.008 251 F CB 0.470 39.575 39.000 0.174 0.000 1.139 251 F HN 0.294 nan 8.300 nan 0.000 0.452 252 I N 6.459 126.731 120.570 -0.498 0.000 2.328 252 I HA 0.200 4.371 4.170 0.001 0.000 0.287 252 I C -0.616 175.038 176.117 -0.771 0.000 1.012 252 I CA -0.361 60.647 61.300 -0.487 0.000 1.195 252 I CB 1.081 38.924 38.000 -0.263 0.000 1.350 252 I HN 0.608 nan 8.210 nan 0.000 0.464 253 H N 5.354 123.953 119.070 -0.785 0.000 2.724 253 H HA 0.347 4.903 4.556 0.001 0.000 0.278 253 H C -0.638 174.399 175.328 -0.485 0.000 1.159 253 H CA -0.515 55.114 56.048 -0.698 0.000 1.254 253 H CB 0.582 30.106 29.762 -0.398 0.000 1.412 253 H HN 0.520 nan 8.280 nan 0.000 0.488 254 T N 5.373 119.763 114.554 -0.273 0.000 2.806 254 T HA 0.197 4.548 4.350 0.001 0.000 0.290 254 T C -0.529 173.874 174.700 -0.495 0.000 0.966 254 T CA -0.174 61.761 62.100 -0.274 0.000 1.060 254 T CB 0.386 69.134 68.868 -0.200 0.000 0.927 254 T HN 0.280 nan 8.240 nan 0.000 0.485 255 F N 0.559 120.334 119.950 -0.291 0.000 2.492 255 F HA 0.617 5.145 4.527 0.001 0.000 0.327 255 F C 1.187 176.713 175.800 -0.457 0.000 1.079 255 F CA -0.709 57.094 58.000 -0.327 0.000 0.967 255 F CB 1.641 40.539 39.000 -0.170 0.000 1.169 255 F HN 0.686 nan 8.300 nan 0.000 0.472 256 G N -0.063 108.624 108.800 -0.189 0.000 2.549 256 G HA2 -0.016 3.945 3.960 0.001 0.000 0.219 256 G HA3 -0.016 3.945 3.960 0.001 0.000 0.219 256 G C -0.580 174.408 174.900 0.147 0.000 1.677 256 G CA 0.095 45.126 45.100 -0.115 0.000 0.929 256 G HN 0.507 nan 8.290 nan 0.000 0.549 257 D N 1.519 122.118 120.400 0.332 0.000 2.396 257 D HA 0.524 5.164 4.640 0.001 0.000 0.225 257 D C -0.320 176.139 176.300 0.265 0.000 1.121 257 D CA -0.299 53.908 54.000 0.345 0.000 0.853 257 D CB 1.091 42.086 40.800 0.324 0.000 1.043 257 D HN 0.247 nan 8.370 nan 0.000 0.500 258 A N 5.094 127.968 122.820 0.090 0.000 2.274 258 A HA 0.536 4.856 4.320 0.001 0.000 0.309 258 A C -0.302 177.257 177.584 -0.042 0.000 1.226 258 A CA -0.560 51.402 52.037 -0.125 0.000 0.853 258 A CB 0.589 19.282 19.000 -0.510 0.000 1.146 258 A HN 0.748 nan 8.150 nan 0.000 0.518 259 H N 0.892 119.883 119.070 -0.132 0.000 2.928 259 H HA 0.729 5.286 4.556 0.001 0.000 0.371 259 H C -2.204 173.031 175.328 -0.156 0.000 1.186 259 H CA -1.282 54.660 56.048 -0.177 0.000 1.134 259 H CB 1.504 31.104 29.762 -0.270 0.000 1.824 259 H HN 0.562 nan 8.280 nan 0.000 0.554 260 L N 2.489 123.685 121.223 -0.046 0.000 2.406 260 L HA 0.319 4.660 4.340 0.001 0.000 0.270 260 L C -1.504 175.292 176.870 -0.125 0.000 0.982 260 L CA -0.631 54.192 54.840 -0.027 0.000 0.843 260 L CB 0.545 42.596 42.059 -0.013 0.000 1.225 260 L HN 0.538 nan 8.230 nan 0.000 0.412 261 Y N 3.325 123.624 120.300 -0.003 0.000 2.597 261 Y HA 0.054 4.605 4.550 0.001 0.000 0.336 261 Y C 1.695 177.424 175.900 -0.286 0.000 1.216 261 Y CA 0.891 58.890 58.100 -0.168 0.000 1.463 261 Y CB 0.865 39.161 38.460 -0.272 0.000 1.303 261 Y HN 0.574 nan 8.280 nan 0.000 0.576 262 V N -0.066 119.770 119.914 -0.129 0.000 2.594 262 V HA -0.297 3.823 4.120 0.001 0.000 0.253 262 V C 1.483 177.488 176.094 -0.149 0.000 1.069 262 V CA 1.939 64.114 62.300 -0.208 0.000 1.082 262 V CB -0.625 31.142 31.823 -0.094 0.000 0.680 262 V HN 0.915 nan 8.190 nan 0.000 0.469 263 N N 0.058 118.663 118.700 -0.158 0.000 2.515 263 N HA -0.101 4.640 4.740 0.001 0.000 0.191 263 N C 1.133 176.593 175.510 -0.082 0.000 1.182 263 N CA 1.340 54.304 53.050 -0.144 0.000 0.879 263 N CB -1.114 37.274 38.487 -0.165 0.000 0.984 263 N HN 0.819 nan 8.380 nan 0.000 0.453 264 H N -0.956 118.031 119.070 -0.138 0.000 3.058 264 H HA 0.327 4.883 4.556 0.001 0.000 0.266 264 H C 1.434 176.553 175.328 -0.348 0.000 1.135 264 H CA -0.434 55.425 56.048 -0.315 0.000 1.174 264 H CB 0.759 30.309 29.762 -0.354 0.000 1.581 264 H HN -0.006 nan 8.280 nan 0.000 0.553 265 L N 0.781 121.933 121.223 -0.119 0.000 2.013 265 L HA -0.240 4.101 4.340 0.001 0.000 0.212 265 L C 1.823 178.629 176.870 -0.106 0.000 1.073 265 L CA 1.476 56.242 54.840 -0.123 0.000 0.753 265 L CB -0.268 41.718 42.059 -0.122 0.000 0.890 265 L HN 0.413 nan 8.230 nan 0.000 0.432 266 D N -0.504 119.841 120.400 -0.090 0.000 2.144 266 D HA -0.189 4.452 4.640 0.001 0.000 0.199 266 D C 2.270 178.517 176.300 -0.089 0.000 0.984 266 D CA 1.295 55.256 54.000 -0.066 0.000 0.834 266 D CB -0.021 40.754 40.800 -0.042 0.000 0.955 266 D HN 0.416 nan 8.370 nan 0.000 0.465 267 Q N 0.406 120.099 119.800 -0.179 0.000 2.079 267 Q HA -0.069 4.271 4.340 0.001 0.000 0.200 267 Q C 2.118 178.007 176.000 -0.185 0.000 0.974 267 Q CA 0.481 56.147 55.803 -0.229 0.000 0.840 267 Q CB -0.162 28.277 28.738 -0.499 0.000 0.898 267 Q HN 0.228 nan 8.270 nan 0.000 0.430 268 I N 0.646 121.054 120.570 -0.271 0.000 2.315 268 I HA -0.221 3.949 4.170 0.001 0.000 0.248 268 I C 1.447 177.560 176.117 -0.006 0.000 1.117 268 I CA 1.464 62.735 61.300 -0.047 0.000 1.404 268 I CB -0.003 37.982 38.000 -0.024 0.000 1.071 268 I HN 0.037 nan 8.210 nan 0.000 0.419 269 K N 0.042 120.422 120.400 -0.033 0.000 2.057 269 K HA -0.209 4.112 4.320 0.001 0.000 0.207 269 K C 2.134 178.733 176.600 -0.001 0.000 1.049 269 K CA 1.357 57.636 56.287 -0.014 0.000 0.931 269 K CB -0.312 32.180 32.500 -0.014 0.000 0.714 269 K HN 0.318 nan 8.250 nan 0.000 0.440 270 E N 1.577 121.781 120.200 0.005 0.000 2.051 270 E HA -0.260 4.091 4.350 0.001 0.000 0.192 270 E C 2.027 178.643 176.600 0.027 0.000 0.991 270 E CA 1.441 57.854 56.400 0.023 0.000 0.799 270 E CB 0.004 29.725 29.700 0.034 0.000 0.748 270 E HN 0.305 nan 8.360 nan 0.000 0.449 271 Q N 0.072 119.904 119.800 0.054 0.000 2.135 271 Q HA -0.144 4.197 4.340 0.001 0.000 0.204 271 Q C 2.497 178.486 176.000 -0.019 0.000 0.981 271 Q CA 1.226 57.056 55.803 0.044 0.000 0.856 271 Q CB -0.095 28.735 28.738 0.153 0.000 0.902 271 Q HN 0.311 nan 8.270 nan 0.000 0.425 272 L N 0.075 121.293 121.223 -0.007 0.000 2.191 272 L HA -0.143 4.198 4.340 0.001 0.000 0.212 272 L C 2.355 179.204 176.870 -0.036 0.000 1.103 272 L CA 0.778 55.601 54.840 -0.028 0.000 0.769 272 L CB -0.189 41.855 42.059 -0.026 0.000 0.908 272 L HN 0.146 nan 8.230 nan 0.000 0.438 273 S N -0.654 115.031 115.700 -0.026 0.000 2.419 273 S HA -0.062 4.408 4.470 0.001 0.000 0.233 273 S C 0.961 175.540 174.600 -0.035 0.000 1.016 273 S CA 0.742 58.934 58.200 -0.013 0.000 0.974 273 S CB -0.217 62.990 63.200 0.012 0.000 0.786 273 S HN 0.380 nan 8.310 nan 0.000 0.492 274 R N 1.526 121.952 120.500 -0.123 0.000 2.679 274 R HA 0.306 4.646 4.340 0.001 0.000 0.269 274 R C -0.439 175.728 176.300 -0.222 0.000 1.076 274 R CA 0.290 56.205 56.100 -0.308 0.000 1.160 274 R CB 0.212 30.030 30.300 -0.803 0.000 1.054 274 R HN 0.032 nan 8.270 nan 0.000 0.507 275 T N 3.254 117.714 114.554 -0.158 0.000 2.809 275 T HA 0.269 4.620 4.350 0.001 0.000 0.296 275 T C -2.340 172.377 174.700 0.028 0.000 1.015 275 T CA -1.762 60.331 62.100 -0.011 0.000 0.954 275 T CB 1.523 70.441 68.868 0.083 0.000 0.950 275 T HN 0.337 nan 8.240 nan 0.000 0.450 276 P HA 0.088 nan 4.420 nan 0.000 0.268 276 P C 0.045 177.409 177.300 0.106 0.000 1.189 276 P CA 0.007 63.141 63.100 0.057 0.000 0.771 276 P CB 0.643 32.379 31.700 0.060 0.000 0.822 277 R N 2.230 122.799 120.500 0.114 0.000 2.939 277 R HA 0.536 4.877 4.340 0.001 0.000 0.254 277 R C -2.344 174.001 176.300 0.075 0.000 1.123 277 R CA -2.128 54.029 56.100 0.094 0.000 1.020 277 R CB 0.202 30.555 30.300 0.087 0.000 1.206 277 R HN 0.330 nan 8.270 nan 0.000 0.491 278 P HA -0.019 nan 4.420 nan 0.000 0.265 278 P C -0.842 176.501 177.300 0.071 0.000 1.193 278 P CA 0.162 63.297 63.100 0.060 0.000 0.765 278 P CB 0.446 32.173 31.700 0.045 0.000 0.823 279 A N 6.040 128.909 122.820 0.082 0.000 2.386 279 A HA 0.475 4.795 4.320 0.001 0.000 0.248 279 A C -1.791 175.849 177.584 0.094 0.000 1.082 279 A CA -1.141 50.955 52.037 0.099 0.000 0.789 279 A CB -0.951 18.106 19.000 0.095 0.000 1.025 279 A HN 0.439 nan 8.150 nan 0.000 0.490 280 P HA 0.271 nan 4.420 nan 0.000 0.274 280 P C -0.508 176.804 177.300 0.019 0.000 1.256 280 P CA -0.005 63.134 63.100 0.065 0.000 0.795 280 P CB 0.559 32.294 31.700 0.057 0.000 1.038 281 T N 1.072 115.598 114.554 -0.045 0.000 2.812 281 T HA 0.384 4.735 4.350 0.001 0.000 0.282 281 T C -0.066 174.518 174.700 -0.193 0.000 0.990 281 T CA -0.368 61.692 62.100 -0.066 0.000 0.960 281 T CB 0.755 69.607 68.868 -0.025 0.000 0.948 281 T HN 0.223 nan 8.240 nan 0.000 0.438 282 L N 3.182 124.229 121.223 -0.294 0.000 2.418 282 L HA 0.589 4.929 4.340 0.001 0.000 0.265 282 L C -0.144 176.568 176.870 -0.264 0.000 1.143 282 L CA 0.074 54.632 54.840 -0.470 0.000 0.809 282 L CB 1.112 42.654 42.059 -0.861 0.000 1.124 282 L HN 0.678 nan 8.230 nan 0.000 0.456 283 Q N 3.181 122.844 119.800 -0.228 0.000 2.280 283 Q HA 0.537 4.877 4.340 0.001 0.000 0.259 283 Q C -2.004 173.914 176.000 -0.137 0.000 0.964 283 Q CA -0.404 55.316 55.803 -0.139 0.000 0.844 283 Q CB 1.420 30.101 28.738 -0.094 0.000 1.334 283 Q HN 0.659 nan 8.270 nan 0.000 0.423 284 L N 2.356 123.483 121.223 -0.161 0.000 2.325 284 L HA 0.509 4.849 4.340 0.001 0.000 0.278 284 L C 0.217 176.987 176.870 -0.167 0.000 1.023 284 L CA -1.184 53.547 54.840 -0.182 0.000 0.811 284 L CB 1.319 43.155 42.059 -0.373 0.000 1.249 284 L HN 0.616 nan 8.230 nan 0.000 0.431 285 N N 4.276 122.922 118.700 -0.090 0.000 2.386 285 N HA -0.032 4.709 4.740 0.001 0.000 0.273 285 N C -1.590 174.019 175.510 0.165 0.000 1.331 285 N CA -0.985 52.051 53.050 -0.024 0.000 0.891 285 N CB 0.966 39.364 38.487 -0.149 0.000 1.139 285 N HN 0.397 nan 8.380 nan 0.000 0.487 286 P HA -0.062 nan 4.420 nan 0.000 0.219 286 P C 0.112 177.620 177.300 0.346 0.000 1.150 286 P CA 1.124 64.412 63.100 0.312 0.000 0.814 286 P CB 0.349 32.159 31.700 0.183 0.000 0.787 287 D N -0.714 119.814 120.400 0.214 0.000 2.363 287 D HA -0.011 4.629 4.640 0.001 0.000 0.220 287 D C 0.700 177.129 176.300 0.216 0.000 0.994 287 D CA 1.039 55.136 54.000 0.161 0.000 0.890 287 D CB -0.140 40.708 40.800 0.080 0.000 0.906 287 D HN 0.164 nan 8.370 nan 0.000 0.530 288 K N -0.469 120.137 120.400 0.344 0.000 2.345 288 K HA 0.308 4.628 4.320 0.001 0.000 0.255 288 K C -0.314 176.643 176.600 0.595 0.000 0.934 288 K CA -0.504 56.016 56.287 0.389 0.000 0.801 288 K CB 1.026 33.672 32.500 0.243 0.000 1.137 288 K HN -0.032 nan 8.250 nan 0.000 0.424 289 H N 0.818 119.998 119.070 0.184 0.000 3.440 289 H HA 0.088 4.644 4.556 0.001 0.000 0.259 289 H C -0.590 174.706 175.328 -0.053 0.000 1.120 289 H CA -0.235 55.794 56.048 -0.031 0.000 1.191 289 H CB 1.109 30.755 29.762 -0.193 0.000 1.537 289 H HN 0.559 nan 8.280 nan 0.000 0.547 290 D N 2.490 122.979 120.400 0.149 0.000 2.422 290 D HA 0.033 4.673 4.640 0.001 0.000 0.227 290 D C 1.527 177.801 176.300 -0.045 0.000 1.190 290 D CA -0.197 53.820 54.000 0.027 0.000 0.905 290 D CB 0.760 41.624 40.800 0.106 0.000 1.034 290 D HN 0.459 nan 8.370 nan 0.000 0.507 291 I N 0.133 120.461 120.570 -0.404 0.000 3.083 291 I HA -0.135 4.036 4.170 0.001 0.000 0.273 291 I C 0.871 176.814 176.117 -0.290 0.000 1.297 291 I CA 0.696 61.599 61.300 -0.661 0.000 1.452 291 I CB -0.229 37.316 38.000 -0.758 0.000 1.078 291 I HN 0.056 nan 8.210 nan 0.000 0.484 292 F N 1.631 121.617 119.950 0.060 0.000 2.270 292 F HA 0.035 4.562 4.527 0.001 0.000 0.295 292 F C 1.929 177.840 175.800 0.185 0.000 1.087 292 F CA 0.692 58.778 58.000 0.143 0.000 1.365 292 F CB -0.663 38.387 39.000 0.082 0.000 1.056 292 F HN 0.110 nan 8.300 nan 0.000 0.506 293 D N -0.354 120.242 120.400 0.328 0.000 2.363 293 D HA -0.054 4.587 4.640 0.001 0.000 0.226 293 D C 0.472 176.984 176.300 0.354 0.000 1.020 293 D CA 0.315 54.460 54.000 0.242 0.000 0.892 293 D CB -0.265 40.647 40.800 0.186 0.000 0.900 293 D HN 0.008 nan 8.370 nan 0.000 0.531 294 F N 1.400 121.461 119.950 0.184 0.000 2.539 294 F HA 0.157 4.684 4.527 0.001 0.000 0.340 294 F C 0.995 176.925 175.800 0.217 0.000 1.185 294 F CA -0.212 57.884 58.000 0.160 0.000 1.333 294 F CB 0.543 39.610 39.000 0.113 0.000 1.152 294 F HN -0.197 nan 8.300 nan 0.000 0.602 295 D N 0.670 121.159 120.400 0.148 0.000 2.602 295 D HA 0.256 4.896 4.640 0.001 0.000 0.236 295 D C 0.806 177.127 176.300 0.034 0.000 1.209 295 D CA -0.494 53.593 54.000 0.146 0.000 0.831 295 D CB 1.148 42.013 40.800 0.109 0.000 1.478 295 D HN 0.236 nan 8.370 nan 0.000 0.438 296 M N 1.377 121.012 119.600 0.059 0.000 2.190 296 M HA -0.251 4.230 4.480 0.001 0.000 0.252 296 M C 1.520 177.796 176.300 -0.040 0.000 1.076 296 M CA 1.952 57.254 55.300 0.002 0.000 1.079 296 M CB -1.309 31.309 32.600 0.029 0.000 1.303 296 M HN 0.558 nan 8.290 nan 0.000 0.412 297 K N 0.127 120.499 120.400 -0.047 0.000 2.160 297 K HA -0.173 4.148 4.320 0.001 0.000 0.206 297 K C 1.201 177.720 176.600 -0.134 0.000 1.047 297 K CA 1.397 57.639 56.287 -0.075 0.000 0.930 297 K CB -0.415 32.044 32.500 -0.069 0.000 0.720 297 K HN 0.524 nan 8.250 nan 0.000 0.450 298 D N 0.387 120.641 120.400 -0.243 0.000 2.349 298 D HA 0.034 4.675 4.640 0.001 0.000 0.224 298 D C 0.291 176.457 176.300 -0.224 0.000 1.029 298 D CA 0.687 54.446 54.000 -0.402 0.000 0.879 298 D CB 0.159 40.324 40.800 -1.059 0.000 0.906 298 D HN 0.242 nan 8.370 nan 0.000 0.528 299 I N 0.969 121.483 120.570 -0.093 0.000 2.468 299 I HA 0.222 4.393 4.170 0.001 0.000 0.284 299 I C -0.222 175.881 176.117 -0.023 0.000 1.038 299 I CA -0.619 60.667 61.300 -0.023 0.000 1.083 299 I CB 1.724 39.739 38.000 0.024 0.000 1.223 299 I HN -0.447 nan 8.210 nan 0.000 0.443 300 K N 5.517 125.887 120.400 -0.051 0.000 2.318 300 K HA 0.669 4.989 4.320 0.001 0.000 0.249 300 K C -1.426 175.107 176.600 -0.110 0.000 0.942 300 K CA -1.066 55.197 56.287 -0.041 0.000 0.808 300 K CB 3.273 35.744 32.500 -0.048 0.000 1.189 300 K HN 0.280 nan 8.250 nan 0.000 0.428 301 L N 3.392 124.546 121.223 -0.115 0.000 2.307 301 L HA 0.474 4.814 4.340 0.001 0.000 0.284 301 L C -1.415 175.372 176.870 -0.139 0.000 1.023 301 L CA -0.428 54.252 54.840 -0.266 0.000 0.810 301 L CB 0.998 42.764 42.059 -0.488 0.000 1.231 301 L HN 0.490 nan 8.230 nan 0.000 0.423 302 L N 4.811 125.961 121.223 -0.123 0.000 2.346 302 L HA 0.507 4.847 4.340 0.001 0.000 0.274 302 L C 0.205 177.066 176.870 -0.013 0.000 1.007 302 L CA -0.960 53.850 54.840 -0.051 0.000 0.818 302 L CB 1.516 43.548 42.059 -0.045 0.000 1.284 302 L HN 0.768 nan 8.230 nan 0.000 0.424 303 N N 0.638 119.344 118.700 0.010 0.000 2.740 303 N HA -0.301 4.440 4.740 0.001 0.000 0.248 303 N C -0.936 174.612 175.510 0.063 0.000 1.062 303 N CA 0.430 53.494 53.050 0.023 0.000 0.704 303 N CB -1.413 37.082 38.487 0.014 0.000 0.968 303 N HN 0.515 nan 8.380 nan 0.000 0.547 304 Y N 1.488 121.750 120.300 -0.064 0.000 2.477 304 Y HA 0.399 4.949 4.550 0.001 0.000 0.349 304 Y C -0.237 175.642 175.900 -0.036 0.000 0.977 304 Y CA -1.509 56.553 58.100 -0.064 0.000 1.214 304 Y CB 0.625 39.021 38.460 -0.106 0.000 1.124 304 Y HN 0.160 nan 8.280 nan 0.000 0.521 305 D N 9.200 129.375 120.400 -0.375 0.000 2.434 305 D HA 0.330 4.971 4.640 0.001 0.000 0.275 305 D C -2.792 173.266 176.300 -0.403 0.000 1.172 305 D CA -1.857 51.939 54.000 -0.340 0.000 0.916 305 D CB 0.854 41.557 40.800 -0.162 0.000 1.041 305 D HN 0.293 nan 8.370 nan 0.000 0.501 306 P HA 0.202 nan 4.420 nan 0.000 0.281 306 P C -0.635 176.611 177.300 -0.091 0.000 1.281 306 P CA -0.497 62.408 63.100 -0.326 0.000 0.811 306 P CB 1.049 32.473 31.700 -0.461 0.000 1.154 307 Y N -0.068 120.162 120.300 -0.115 0.000 2.295 307 Y HA 0.248 4.799 4.550 0.001 0.000 0.331 307 Y C -1.270 174.609 175.900 -0.036 0.000 1.311 307 Y CA -1.762 56.307 58.100 -0.052 0.000 1.430 307 Y CB -0.690 37.762 38.460 -0.013 0.000 1.339 307 Y HN 0.299 nan 8.280 nan 0.000 0.552 308 P HA 0.104 nan 4.420 nan 0.000 0.271 308 P C -1.095 176.270 177.300 0.109 0.000 1.233 308 P CA -0.286 62.866 63.100 0.086 0.000 0.789 308 P CB 0.473 32.214 31.700 0.068 0.000 0.951 309 A N 2.087 124.959 122.820 0.087 0.000 2.445 309 A HA 0.315 4.635 4.320 0.001 0.000 0.242 309 A C 0.420 178.068 177.584 0.107 0.000 1.075 309 A CA -0.219 51.871 52.037 0.089 0.000 0.777 309 A CB -0.502 18.547 19.000 0.081 0.000 1.013 309 A HN 0.457 nan 8.150 nan 0.000 0.493 310 I N 2.053 122.699 120.570 0.127 0.000 2.339 310 I HA 0.245 4.415 4.170 0.001 0.000 0.290 310 I C 0.336 176.581 176.117 0.212 0.000 0.994 310 I CA -0.518 60.895 61.300 0.189 0.000 1.191 310 I CB 1.528 39.707 38.000 0.298 0.000 1.343 310 I HN 0.835 nan 8.210 nan 0.000 0.458 311 K N 6.434 126.937 120.400 0.171 0.000 2.143 311 K HA 0.861 5.182 4.320 0.001 0.000 0.272 311 K C -1.012 175.694 176.600 0.176 0.000 1.001 311 K CA -0.423 55.961 56.287 0.162 0.000 0.915 311 K CB 2.028 34.597 32.500 0.114 0.000 1.047 311 K HN 0.644 nan 8.250 nan 0.000 0.458 312 A N 3.104 126.041 122.820 0.196 0.000 2.574 312 A HA 0.486 4.807 4.320 0.001 0.000 0.297 312 A C -2.808 174.914 177.584 0.230 0.000 1.062 312 A CA -1.477 50.670 52.037 0.183 0.000 0.686 312 A CB 1.203 20.251 19.000 0.079 0.000 1.285 312 A HN 0.742 nan 8.150 nan 0.000 0.403 313 P HA 0.286 nan 4.420 nan 0.000 0.271 313 P C -0.270 177.180 177.300 0.250 0.000 1.226 313 P CA 0.123 63.327 63.100 0.174 0.000 0.765 313 P CB 0.822 32.566 31.700 0.073 0.000 0.835 314 V N 3.588 123.594 119.914 0.154 0.000 2.521 314 V HA 0.191 4.312 4.120 0.001 0.000 0.286 314 V C 1.099 177.134 176.094 -0.098 0.000 1.034 314 V CA -0.121 62.237 62.300 0.098 0.000 1.045 314 V CB 0.312 32.166 31.823 0.052 0.000 0.974 314 V HN 0.728 nan 8.190 nan 0.000 0.480 315 A N 5.519 128.153 122.820 -0.308 0.000 2.320 315 A HA 0.716 5.037 4.320 0.001 0.000 0.287 315 A C -0.284 177.030 177.584 -0.450 0.000 1.181 315 A CA -0.136 51.584 52.037 -0.529 0.000 0.831 315 A CB 0.969 19.314 19.000 -1.092 0.000 1.102 315 A HN 1.124 nan 8.150 nan 0.000 0.513 316 V N 0.000 119.711 119.914 -0.338 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.117 62.300 -0.306 0.000 1.235 316 V CB 0.000 31.721 31.823 -0.169 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556