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 1tsx_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 IKTHPYSREL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI 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 0.000 176.373 176.300 0.121 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 L N 2.348 123.656 121.223 0.142 0.000 2.042 2 L HA -0.135 4.206 4.340 0.000 0.000 0.210 2 L C 2.071 179.135 176.870 0.323 0.000 1.076 2 L CA 2.674 57.640 54.840 0.210 0.000 0.749 2 L CB -0.452 41.707 42.059 0.167 0.000 0.893 2 L HN 0.827 nan 8.230 nan 0.000 0.432 3 E N -1.860 118.492 120.200 0.252 0.000 2.502 3 E HA -0.197 4.153 4.350 0.000 0.000 0.194 3 E C 1.760 178.550 176.600 0.316 0.000 1.062 3 E CA 0.152 56.745 56.400 0.321 0.000 0.867 3 E CB -0.168 29.641 29.700 0.182 0.000 0.888 3 E HN 0.448 nan 8.360 nan 0.000 0.510 4 Q N 1.795 121.723 119.800 0.213 0.000 2.133 4 Q HA -0.126 4.214 4.340 0.000 0.000 0.208 4 Q C -0.743 175.334 176.000 0.129 0.000 0.991 4 Q CA 2.203 58.091 55.803 0.142 0.000 0.867 4 Q CB -1.130 27.659 28.738 0.084 0.000 0.911 4 Q HN 0.324 nan 8.270 nan 0.000 0.417 5 P HA -0.180 nan 4.420 nan 0.000 0.216 5 P C 0.685 178.059 177.300 0.123 0.000 1.150 5 P CA 1.263 64.386 63.100 0.039 0.000 0.843 5 P CB -0.259 31.319 31.700 -0.203 0.000 0.787 6 Y N 0.308 120.720 120.300 0.186 0.000 2.133 6 Y HA -0.158 4.393 4.550 0.000 0.000 0.287 6 Y C 2.045 177.978 175.900 0.055 0.000 1.134 6 Y CA 1.468 59.661 58.100 0.155 0.000 1.133 6 Y CB -1.059 37.522 38.460 0.201 0.000 0.987 6 Y HN -0.230 nan 8.280 nan 0.000 0.502 7 L N 0.035 121.299 121.223 0.070 0.000 2.042 7 L HA -0.249 4.092 4.340 0.000 0.000 0.210 7 L C 1.984 178.785 176.870 -0.115 0.000 1.076 7 L CA 1.663 56.488 54.840 -0.025 0.000 0.749 7 L CB -0.658 41.455 42.059 0.089 0.000 0.893 7 L HN 0.204 nan 8.230 nan 0.000 0.432 8 D N -0.077 120.283 120.400 -0.065 0.000 2.178 8 D HA -0.168 4.472 4.640 0.000 0.000 0.201 8 D C 2.213 178.432 176.300 -0.136 0.000 0.980 8 D CA 0.845 54.807 54.000 -0.064 0.000 0.842 8 D CB -0.092 40.702 40.800 -0.011 0.000 0.948 8 D HN 0.229 nan 8.370 nan 0.000 0.472 9 L N 0.302 121.379 121.223 -0.243 0.000 2.056 9 L HA -0.155 4.186 4.340 0.000 0.000 0.207 9 L C 2.137 178.766 176.870 -0.402 0.000 1.078 9 L CA 1.310 55.893 54.840 -0.429 0.000 0.749 9 L CB -0.213 41.500 42.059 -0.577 0.000 0.901 9 L HN 0.000 nan 8.230 nan 0.000 0.433 10 A N -0.067 122.501 122.820 -0.420 0.000 1.877 10 A HA -0.277 4.044 4.320 0.000 0.000 0.216 10 A C 2.273 179.748 177.584 -0.182 0.000 1.186 10 A CA 1.962 53.816 52.037 -0.306 0.000 0.620 10 A CB -0.471 18.357 19.000 -0.286 0.000 0.822 10 A HN 0.378 nan 8.150 nan 0.000 0.443 11 K N -0.392 119.920 120.400 -0.146 0.000 2.001 11 K HA -0.235 4.085 4.320 0.000 0.000 0.214 11 K C 2.233 178.782 176.600 -0.085 0.000 1.050 11 K CA 2.145 58.379 56.287 -0.089 0.000 0.934 11 K CB -0.182 32.279 32.500 -0.064 0.000 0.718 11 K HN 0.448 nan 8.250 nan 0.000 0.443 12 K N 0.355 120.695 120.400 -0.101 0.000 2.020 12 K HA -0.158 4.162 4.320 0.000 0.000 0.212 12 K C 1.720 178.266 176.600 -0.090 0.000 1.050 12 K CA 1.710 57.949 56.287 -0.080 0.000 0.929 12 K CB -0.119 32.338 32.500 -0.073 0.000 0.714 12 K HN -0.028 nan 8.250 nan 0.000 0.443 13 V N 1.379 121.209 119.914 -0.141 0.000 2.720 13 V HA -0.219 3.901 4.120 0.000 0.000 0.256 13 V C 2.160 178.236 176.094 -0.031 0.000 1.082 13 V CA 1.468 63.700 62.300 -0.113 0.000 1.101 13 V CB -0.428 31.301 31.823 -0.157 0.000 0.693 13 V HN 0.336 nan 8.190 nan 0.000 0.479 14 L N -0.517 120.675 121.223 -0.052 0.000 2.131 14 L HA -0.059 4.281 4.340 0.000 0.000 0.206 14 L C 2.158 179.043 176.870 0.025 0.000 1.087 14 L CA 1.224 56.044 54.840 -0.033 0.000 0.767 14 L CB -0.385 41.631 42.059 -0.072 0.000 0.917 14 L HN 0.327 nan 8.230 nan 0.000 0.441 15 D N -0.122 120.281 120.400 0.005 0.000 2.183 15 D HA -0.111 4.530 4.640 0.000 0.000 0.205 15 D C 1.262 177.580 176.300 0.029 0.000 0.962 15 D CA 0.985 54.996 54.000 0.018 0.000 0.849 15 D CB 0.211 41.012 40.800 0.002 0.000 0.978 15 D HN 0.474 nan 8.370 nan 0.000 0.488 16 E N -0.100 120.106 120.200 0.010 0.000 2.876 16 E HA 0.301 4.651 4.350 0.000 0.000 0.208 16 E C 0.482 177.039 176.600 -0.072 0.000 0.981 16 E CA -0.439 55.962 56.400 0.001 0.000 1.174 16 E CB 0.537 30.243 29.700 0.010 0.000 1.047 16 E HN -0.025 nan 8.360 nan 0.000 0.477 17 G N 1.538 110.296 108.800 -0.070 0.000 2.390 17 G HA2 0.353 4.314 3.960 0.000 0.000 0.270 17 G HA3 0.353 4.314 3.960 0.000 0.000 0.270 17 G C -0.677 174.073 174.900 -0.251 0.000 1.211 17 G CA -0.415 44.550 45.100 -0.224 0.000 0.842 17 G HN 0.314 nan 8.290 nan 0.000 0.519 18 H N 0.183 119.202 119.070 -0.085 0.000 2.472 18 H HA 0.542 5.098 4.556 0.001 0.000 0.338 18 H C -0.678 174.510 175.328 -0.235 0.000 1.133 18 H CA -1.718 54.249 56.048 -0.134 0.000 1.216 18 H CB 1.078 30.807 29.762 -0.054 0.000 1.497 18 H HN 0.347 nan 8.280 nan 0.000 0.500 19 F N 2.069 121.844 119.950 -0.293 0.000 2.608 19 F HA 0.176 4.703 4.527 0.000 0.000 0.380 19 F C 0.410 176.142 175.800 -0.114 0.000 1.083 19 F CA 0.569 58.371 58.000 -0.330 0.000 1.266 19 F CB 0.277 39.097 39.000 -0.300 0.000 1.076 19 F HN 0.658 nan 8.300 nan 0.000 0.574 20 K N 7.823 128.064 120.400 -0.266 0.000 2.565 20 K HA 0.457 4.777 4.320 0.000 0.000 0.249 20 K C -2.933 173.550 176.600 -0.195 0.000 0.958 20 K CA -2.010 54.222 56.287 -0.091 0.000 0.806 20 K CB 1.852 34.313 32.500 -0.064 0.000 1.194 20 K HN 0.223 nan 8.250 nan 0.000 0.434 21 P HA 0.043 nan 4.420 nan 0.000 0.269 21 P C -1.361 175.915 177.300 -0.040 0.000 1.215 21 P CA -0.031 63.091 63.100 0.036 0.000 0.780 21 P CB 0.599 32.367 31.700 0.113 0.000 0.898 22 D N 0.911 121.307 120.400 -0.007 0.000 2.531 22 D HA 0.162 4.802 4.640 0.000 0.000 0.244 22 D C 0.730 177.076 176.300 0.077 0.000 1.090 22 D CA -0.827 53.168 54.000 -0.008 0.000 0.989 22 D CB 1.301 42.054 40.800 -0.079 0.000 1.433 22 D HN 0.285 nan 8.370 nan 0.000 0.492 23 R N -0.839 119.708 120.500 0.079 0.000 2.211 23 R HA -0.116 4.225 4.340 0.000 0.000 0.240 23 R C 1.470 177.826 176.300 0.094 0.000 1.144 23 R CA 2.157 58.308 56.100 0.085 0.000 0.992 23 R CB -1.040 29.315 30.300 0.092 0.000 0.869 23 R HN 0.522 nan 8.270 nan 0.000 0.462 24 T N -2.465 112.178 114.554 0.148 0.000 3.040 24 T HA -0.020 4.330 4.350 0.000 0.000 0.250 24 T C 0.510 175.382 174.700 0.287 0.000 1.058 24 T CA 0.196 62.383 62.100 0.145 0.000 0.988 24 T CB -0.173 68.773 68.868 0.130 0.000 0.993 24 T HN 0.666 nan 8.240 nan 0.000 0.519 25 H N 1.105 120.223 119.070 0.079 0.000 2.861 25 H HA -0.182 4.374 4.556 0.000 0.000 0.289 25 H C -0.164 175.227 175.328 0.105 0.000 1.176 25 H CA 1.030 57.129 56.048 0.084 0.000 1.146 25 H CB -2.841 26.956 29.762 0.058 0.000 1.330 25 H HN 0.497 nan 8.280 nan 0.000 0.379 26 T N -0.370 114.307 114.554 0.205 0.000 3.188 26 T HA 0.465 4.815 4.350 0.000 0.000 0.250 26 T C 1.324 176.105 174.700 0.135 0.000 1.077 26 T CA 0.674 62.840 62.100 0.111 0.000 0.967 26 T CB -0.139 68.775 68.868 0.075 0.000 1.006 26 T HN 1.387 nan 8.240 nan 0.000 0.552 27 G N 2.139 110.981 108.800 0.070 0.000 2.880 27 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 27 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 27 G C -0.139 174.579 174.900 -0.303 0.000 1.505 27 G CA -0.360 44.621 45.100 -0.199 0.000 1.057 27 G HN 0.970 nan 8.290 nan 0.000 0.599 28 T N -0.962 113.186 114.554 -0.677 0.000 2.864 28 T HA 0.687 5.037 4.350 0.000 0.000 0.299 28 T C -1.214 173.264 174.700 -0.369 0.000 1.166 28 T CA -0.940 60.901 62.100 -0.432 0.000 1.007 28 T CB 2.118 70.645 68.868 -0.568 0.000 1.219 28 T HN 1.073 nan 8.240 nan 0.000 0.506 29 Y N 0.676 120.785 120.300 -0.318 0.000 2.338 29 Y HA 0.670 5.220 4.550 0.001 0.000 0.328 29 Y C 0.286 176.066 175.900 -0.200 0.000 0.965 29 Y CA -0.728 57.240 58.100 -0.220 0.000 1.208 29 Y CB 1.986 40.359 38.460 -0.144 0.000 1.132 29 Y HN 0.853 nan 8.280 nan 0.000 0.469 30 S N 4.614 120.209 115.700 -0.175 0.000 2.664 30 S HA 0.851 5.321 4.470 0.000 0.000 0.304 30 S C -0.662 173.747 174.600 -0.318 0.000 1.099 30 S CA -0.806 57.308 58.200 -0.144 0.000 1.003 30 S CB 1.749 64.930 63.200 -0.032 0.000 1.092 30 S HN 0.581 nan 8.310 nan 0.000 0.525 31 I N -1.367 119.133 120.570 -0.116 0.000 3.006 31 I HA 0.770 4.940 4.170 0.000 0.000 0.306 31 I C -1.944 174.273 176.117 0.167 0.000 1.250 31 I CA -1.038 60.232 61.300 -0.049 0.000 0.996 31 I CB 1.979 39.930 38.000 -0.081 0.000 1.261 31 I HN 0.554 nan 8.210 nan 0.000 0.442 32 F N 3.591 123.578 119.950 0.062 0.000 2.507 32 F HA 0.813 5.340 4.527 0.001 0.000 0.328 32 F C 0.230 176.088 175.800 0.096 0.000 1.136 32 F CA -0.114 57.940 58.000 0.088 0.000 0.930 32 F CB 1.509 40.573 39.000 0.107 0.000 1.166 32 F HN 1.017 nan 8.300 nan 0.000 0.436 33 G N 4.101 112.634 108.800 -0.444 0.000 3.439 33 G HA2 0.141 4.101 3.960 0.000 0.000 0.684 33 G HA3 0.141 4.101 3.960 0.000 0.000 0.684 33 G C -1.559 173.318 174.900 -0.038 0.000 1.005 33 G CA -0.157 44.739 45.100 -0.340 0.000 0.837 33 G HN 1.413 nan 8.290 nan 0.000 0.470 34 H N 0.552 119.571 119.070 -0.086 0.000 3.060 34 H HA 0.705 5.261 4.556 0.000 0.000 0.330 34 H C -0.996 174.342 175.328 0.018 0.000 1.305 34 H CA -0.406 55.631 56.048 -0.018 0.000 1.209 34 H CB 1.735 31.497 29.762 0.000 0.000 1.913 34 H HN 0.697 nan 8.280 nan 0.000 0.534 35 Q N 3.788 123.468 119.800 -0.199 0.000 2.284 35 Q HA 0.493 4.834 4.340 0.000 0.000 0.269 35 Q C -1.640 174.303 176.000 -0.095 0.000 1.026 35 Q CA -0.880 54.864 55.803 -0.098 0.000 0.831 35 Q CB 1.866 30.503 28.738 -0.169 0.000 1.322 35 Q HN 0.644 nan 8.270 nan 0.000 0.419 36 M N 3.409 122.978 119.600 -0.051 0.000 2.464 36 M HA 0.605 5.086 4.480 0.000 0.000 0.308 36 M C -0.816 175.273 176.300 -0.352 0.000 1.127 36 M CA -0.805 54.392 55.300 -0.172 0.000 0.913 36 M CB 2.424 34.964 32.600 -0.100 0.000 1.689 36 M HN 0.482 nan 8.290 nan 0.000 0.445 37 R N 1.056 121.283 120.500 -0.455 0.000 2.778 37 R HA 0.882 5.222 4.340 0.000 0.000 0.277 37 R C -1.745 174.223 176.300 -0.553 0.000 0.977 37 R CA -0.702 55.161 56.100 -0.394 0.000 0.950 37 R CB 1.532 31.702 30.300 -0.217 0.000 1.165 37 R HN 0.471 nan 8.270 nan 0.000 0.474 38 F N 0.233 120.178 119.950 -0.009 0.000 2.536 38 F HA 0.192 4.719 4.527 0.000 0.000 0.322 38 F C -0.458 175.379 175.800 0.062 0.000 1.144 38 F CA -1.032 57.003 58.000 0.058 0.000 0.924 38 F CB 2.116 41.195 39.000 0.131 0.000 1.181 38 F HN 0.561 nan 8.300 nan 0.000 0.438 39 D N 4.259 124.785 120.400 0.210 0.000 2.402 39 D HA 0.181 4.822 4.640 0.000 0.000 0.235 39 D C 1.119 177.515 176.300 0.160 0.000 1.226 39 D CA 0.262 54.350 54.000 0.146 0.000 0.918 39 D CB 0.613 41.472 40.800 0.099 0.000 1.043 39 D HN 0.570 nan 8.370 nan 0.000 0.506 40 L N 2.383 123.698 121.223 0.155 0.000 2.261 40 L HA -0.192 4.148 4.340 0.000 0.000 0.216 40 L C 2.300 179.258 176.870 0.147 0.000 1.114 40 L CA 1.101 56.030 54.840 0.149 0.000 0.777 40 L CB -0.526 41.583 42.059 0.083 0.000 0.910 40 L HN 0.384 nan 8.230 nan 0.000 0.440 41 S N -0.999 114.766 115.700 0.108 0.000 2.507 41 S HA -0.083 4.387 4.470 0.000 0.000 0.235 41 S C 1.683 176.347 174.600 0.106 0.000 0.988 41 S CA 0.521 58.782 58.200 0.101 0.000 0.944 41 S CB -0.067 63.178 63.200 0.077 0.000 0.762 41 S HN 0.302 nan 8.310 nan 0.000 0.526 42 K N 1.174 121.642 120.400 0.113 0.000 2.353 42 K HA 0.440 4.760 4.320 0.000 0.000 0.195 42 K C 0.987 177.654 176.600 0.111 0.000 1.031 42 K CA 0.606 56.955 56.287 0.104 0.000 1.079 42 K CB 0.412 32.971 32.500 0.099 0.000 0.857 42 K HN 0.535 nan 8.250 nan 0.000 0.535 43 G N 0.747 109.628 108.800 0.134 0.000 2.353 43 G HA2 0.063 4.024 3.960 0.000 0.000 0.308 43 G HA3 0.063 4.024 3.960 0.000 0.000 0.308 43 G C -1.926 173.060 174.900 0.143 0.000 1.418 43 G CA -1.124 44.056 45.100 0.132 0.000 0.966 43 G HN -0.021 nan 8.290 nan 0.000 0.638 44 F N 3.015 122.942 119.950 -0.038 0.000 2.424 44 F HA 0.554 5.082 4.527 0.000 0.000 0.356 44 F C -1.153 174.561 175.800 -0.144 0.000 1.110 44 F CA -2.222 55.709 58.000 -0.114 0.000 1.161 44 F CB 1.748 40.588 39.000 -0.266 0.000 1.115 44 F HN 0.178 nan 8.300 nan 0.000 0.507 45 P HA -0.047 nan 4.420 nan 0.000 0.262 45 P C -0.466 176.561 177.300 -0.455 0.000 1.647 45 P CA 0.197 62.975 63.100 -0.537 0.000 0.865 45 P CB -0.225 30.940 31.700 -0.892 0.000 1.834 46 L N 0.763 121.844 121.223 -0.236 0.000 2.290 46 L HA 0.194 4.534 4.340 0.000 0.000 0.284 46 L C 0.261 177.059 176.870 -0.120 0.000 1.078 46 L CA -0.685 54.023 54.840 -0.221 0.000 0.815 46 L CB 0.388 42.217 42.059 -0.383 0.000 1.162 46 L HN -0.017 nan 8.230 nan 0.000 0.435 47 L N 4.938 126.082 121.223 -0.133 0.000 2.584 47 L HA 0.027 4.368 4.340 0.000 0.000 0.272 47 L C 1.423 178.396 176.870 0.170 0.000 1.195 47 L CA 0.467 55.280 54.840 -0.044 0.000 0.920 47 L CB 0.380 42.323 42.059 -0.193 0.000 1.173 47 L HN 0.874 nan 8.230 nan 0.000 0.489 48 T N -3.437 111.214 114.554 0.161 0.000 3.057 48 T HA -0.079 4.271 4.350 0.000 0.000 0.254 48 T C 1.478 176.263 174.700 0.141 0.000 1.094 48 T CA 0.566 62.771 62.100 0.175 0.000 1.088 48 T CB -0.187 68.772 68.868 0.151 0.000 0.934 48 T HN 0.713 nan 8.240 nan 0.000 0.497 49 T N -0.209 114.368 114.554 0.038 0.000 3.215 49 T HA 0.206 4.556 4.350 0.000 0.000 0.254 49 T C 0.293 174.939 174.700 -0.091 0.000 1.149 49 T CA -0.161 61.859 62.100 -0.134 0.000 1.042 49 T CB -0.580 68.179 68.868 -0.181 0.000 0.966 49 T HN 0.763 nan 8.240 nan 0.000 0.534 50 K N 0.171 120.579 120.400 0.013 0.000 2.600 50 K HA 0.221 4.542 4.320 0.000 0.000 0.262 50 K C -1.584 175.043 176.600 0.045 0.000 0.935 50 K CA -0.886 55.413 56.287 0.020 0.000 0.866 50 K CB 1.286 33.762 32.500 -0.040 0.000 1.354 50 K HN -0.023 nan 8.250 nan 0.000 0.419 51 K N 3.474 123.907 120.400 0.055 0.000 2.402 51 K HA 0.151 4.471 4.320 0.000 0.000 0.285 51 K C -1.105 175.546 176.600 0.085 0.000 1.054 51 K CA -0.285 56.066 56.287 0.106 0.000 1.001 51 K CB 0.713 33.249 32.500 0.059 0.000 0.946 51 K HN 0.401 nan 8.250 nan 0.000 0.473 52 V N 7.984 127.975 119.914 0.130 0.000 2.357 52 V HA 0.249 4.370 4.120 0.000 0.000 0.284 52 V C -2.005 174.071 176.094 -0.029 0.000 1.018 52 V CA -1.899 60.322 62.300 -0.132 0.000 0.841 52 V CB 1.390 32.987 31.823 -0.376 0.000 0.991 52 V HN 0.838 nan 8.190 nan 0.000 0.437 53 P HA -0.008 nan 4.420 nan 0.000 0.263 53 P C 0.586 177.968 177.300 0.136 0.000 1.345 53 P CA 0.068 63.245 63.100 0.129 0.000 1.119 53 P CB 0.219 32.029 31.700 0.184 0.000 1.363 54 F N 4.249 124.154 119.950 -0.076 0.000 2.269 54 F HA -0.059 4.468 4.527 0.001 0.000 0.301 54 F C 2.167 177.933 175.800 -0.055 0.000 1.082 54 F CA 1.920 59.848 58.000 -0.120 0.000 1.360 54 F CB -0.687 38.183 39.000 -0.217 0.000 1.041 54 F HN 0.292 nan 8.300 nan 0.000 0.512 55 G N 0.444 109.225 108.800 -0.033 0.000 2.422 55 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 55 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 55 G C 1.788 176.612 174.900 -0.127 0.000 1.146 55 G CA 0.973 46.006 45.100 -0.112 0.000 0.769 55 G HN 0.425 nan 8.290 nan 0.000 0.547 56 L N -0.023 121.189 121.223 -0.018 0.000 2.141 56 L HA 0.040 4.381 4.340 0.000 0.000 0.209 56 L C 2.774 179.627 176.870 -0.029 0.000 1.094 56 L CA 0.476 55.323 54.840 0.013 0.000 0.763 56 L CB -0.326 41.814 42.059 0.136 0.000 0.908 56 L HN 0.225 nan 8.230 nan 0.000 0.437 57 I N -0.234 120.302 120.570 -0.056 0.000 2.233 57 I HA -0.246 3.924 4.170 0.000 0.000 0.243 57 I C 2.516 178.458 176.117 -0.293 0.000 1.093 57 I CA 1.163 62.396 61.300 -0.112 0.000 1.380 57 I CB -0.195 37.762 38.000 -0.072 0.000 1.067 57 I HN 0.147 nan 8.210 nan 0.000 0.413 58 K N 1.068 121.177 120.400 -0.485 0.000 1.987 58 K HA -0.200 4.120 4.320 0.000 0.000 0.216 58 K C 2.329 178.769 176.600 -0.266 0.000 1.051 58 K CA 2.352 58.378 56.287 -0.435 0.000 0.942 58 K CB -0.358 31.869 32.500 -0.456 0.000 0.722 58 K HN 0.360 nan 8.250 nan 0.000 0.444 59 S N 0.902 116.452 115.700 -0.251 0.000 2.370 59 S HA -0.258 4.212 4.470 0.000 0.000 0.226 59 S C 2.066 176.582 174.600 -0.140 0.000 1.033 59 S CA 1.611 59.673 58.200 -0.230 0.000 1.011 59 S CB -0.386 62.618 63.200 -0.327 0.000 0.852 59 S HN 0.359 nan 8.310 nan 0.000 0.457 60 E N 0.675 120.750 120.200 -0.208 0.000 2.047 60 E HA -0.110 4.240 4.350 0.000 0.000 0.191 60 E C 2.087 178.333 176.600 -0.590 0.000 0.987 60 E CA 1.064 57.274 56.400 -0.317 0.000 0.799 60 E CB -0.191 29.366 29.700 -0.239 0.000 0.752 60 E HN 0.477 nan 8.360 nan 0.000 0.449 61 L N 1.026 122.001 121.223 -0.413 0.000 2.046 61 L HA -0.173 4.167 4.340 0.000 0.000 0.208 61 L C 2.297 179.075 176.870 -0.154 0.000 1.077 61 L CA 1.378 56.047 54.840 -0.285 0.000 0.747 61 L CB -0.305 41.672 42.059 -0.136 0.000 0.896 61 L HN 0.206 nan 8.230 nan 0.000 0.432 62 L N -2.215 118.911 121.223 -0.163 0.000 2.046 62 L HA -0.262 4.078 4.340 0.000 0.000 0.208 62 L C 2.395 178.947 176.870 -0.530 0.000 1.077 62 L CA 1.649 56.344 54.840 -0.242 0.000 0.747 62 L CB -0.900 41.060 42.059 -0.165 0.000 0.896 62 L HN 0.511 nan 8.230 nan 0.000 0.432 63 W N 0.870 121.809 121.300 -0.601 0.000 2.335 63 W HA -0.262 4.398 4.660 0.000 0.000 0.311 63 W C 2.339 178.657 176.519 -0.334 0.000 1.213 63 W CA 1.426 58.373 57.345 -0.663 0.000 1.274 63 W CB -0.423 28.825 29.460 -0.354 0.000 1.148 63 W HN -0.001 nan 8.180 nan 0.000 0.498 64 F N 0.283 120.062 119.950 -0.285 0.000 2.075 64 F HA -0.200 4.327 4.527 0.001 0.000 0.297 64 F C 2.407 178.103 175.800 -0.174 0.000 1.113 64 F CA 1.375 59.103 58.000 -0.455 0.000 1.218 64 F CB -1.631 37.003 39.000 -0.609 0.000 0.984 64 F HN -0.146 nan 8.300 nan 0.000 0.472 65 L N -0.906 120.464 121.223 0.245 0.000 2.187 65 L HA -0.258 4.082 4.340 0.000 0.000 0.213 65 L C 2.188 179.240 176.870 0.303 0.000 1.100 65 L CA 1.452 56.530 54.840 0.397 0.000 0.765 65 L CB -0.842 41.485 42.059 0.448 0.000 0.904 65 L HN 0.329 nan 8.230 nan 0.000 0.437 66 H N -0.780 118.277 119.070 -0.022 0.000 2.551 66 H HA 0.044 4.600 4.556 0.000 0.000 0.266 66 H C 1.620 176.831 175.328 -0.195 0.000 0.977 66 H CA 0.140 56.114 56.048 -0.124 0.000 1.163 66 H CB 0.236 29.858 29.762 -0.233 0.000 1.381 66 H HN 0.499 nan 8.280 nan 0.000 0.581 67 G N 1.717 110.457 108.800 -0.100 0.000 2.143 67 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 67 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 67 G C -0.195 174.536 174.900 -0.280 0.000 0.991 67 G CA 0.352 45.344 45.100 -0.180 0.000 0.689 67 G HN 0.411 nan 8.290 nan 0.000 0.522 68 D N 0.033 120.189 120.400 -0.407 0.000 2.341 68 D HA 0.532 5.172 4.640 0.000 0.000 0.245 68 D C 1.706 177.528 176.300 -0.797 0.000 1.106 68 D CA 0.823 54.533 54.000 -0.483 0.000 0.905 68 D CB 0.962 41.487 40.800 -0.457 0.000 1.202 68 D HN 0.356 nan 8.370 nan 0.000 0.426 69 T N -0.649 113.672 114.554 -0.389 0.000 3.087 69 T HA 0.133 4.484 4.350 0.000 0.000 0.283 69 T C 0.542 175.350 174.700 0.180 0.000 0.956 69 T CA -0.594 61.318 62.100 -0.313 0.000 0.894 69 T CB 0.067 68.813 68.868 -0.204 0.000 1.160 69 T HN 0.216 nan 8.240 nan 0.000 0.532 70 N N 1.226 120.137 118.700 0.352 0.000 2.455 70 N HA 0.391 5.131 4.740 0.000 0.000 0.280 70 N C 0.724 176.559 175.510 0.541 0.000 1.055 70 N CA -0.327 52.963 53.050 0.400 0.000 0.961 70 N CB 1.410 40.042 38.487 0.241 0.000 1.121 70 N HN 0.119 nan 8.380 nan 0.000 0.476 71 I N 3.338 124.094 120.570 0.310 0.000 2.361 71 I HA -0.220 3.950 4.170 0.000 0.000 0.251 71 I C 2.557 178.654 176.117 -0.033 0.000 1.133 71 I CA 0.733 62.064 61.300 0.052 0.000 1.413 71 I CB -0.050 38.029 38.000 0.132 0.000 1.073 71 I HN 0.629 nan 8.210 nan 0.000 0.424 72 R N 0.559 121.088 120.500 0.049 0.000 2.140 72 R HA -0.313 4.028 4.340 0.000 0.000 0.250 72 R C 2.365 178.676 176.300 0.017 0.000 1.150 72 R CA 2.430 58.532 56.100 0.002 0.000 0.966 72 R CB -0.751 29.576 30.300 0.044 0.000 0.869 72 R HN 0.355 nan 8.270 nan 0.000 0.445 73 F N 1.173 121.116 119.950 -0.012 0.000 2.126 73 F HA -0.188 4.339 4.527 0.000 0.000 0.299 73 F C 1.868 177.644 175.800 -0.041 0.000 1.096 73 F CA 1.685 59.706 58.000 0.036 0.000 1.255 73 F CB -0.206 38.900 39.000 0.177 0.000 0.997 73 F HN 0.014 nan 8.300 nan 0.000 0.479 74 L N -0.213 120.854 121.223 -0.260 0.000 2.005 74 L HA -0.237 4.103 4.340 0.000 0.000 0.207 74 L C 2.509 179.194 176.870 -0.309 0.000 1.072 74 L CA 1.288 55.898 54.840 -0.383 0.000 0.744 74 L CB -0.950 40.782 42.059 -0.545 0.000 0.895 74 L HN 0.191 nan 8.230 nan 0.000 0.433 75 L N -0.561 120.466 121.223 -0.326 0.000 2.127 75 L HA -0.259 4.081 4.340 0.000 0.000 0.211 75 L C 2.652 179.354 176.870 -0.280 0.000 1.089 75 L CA 1.190 55.813 54.840 -0.362 0.000 0.757 75 L CB -0.516 41.351 42.059 -0.321 0.000 0.899 75 L HN 0.389 nan 8.230 nan 0.000 0.434 76 Q N -0.748 118.879 119.800 -0.290 0.000 2.226 76 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 76 Q C 0.713 176.389 176.000 -0.540 0.000 0.975 76 Q CA 1.158 56.724 55.803 -0.396 0.000 0.866 76 Q CB 0.065 28.523 28.738 -0.468 0.000 0.915 76 Q HN 0.642 nan 8.270 nan 0.000 0.440 77 H N -0.967 117.899 119.070 -0.340 0.000 2.469 77 H HA 0.293 4.849 4.556 0.000 0.000 0.286 77 H C -0.557 174.661 175.328 -0.183 0.000 1.106 77 H CA -0.332 55.556 56.048 -0.266 0.000 1.055 77 H CB 0.362 29.924 29.762 -0.334 0.000 1.618 77 H HN 0.043 nan 8.280 nan 0.000 0.559 78 R N 0.038 120.483 120.500 -0.090 0.000 3.502 78 R HA -0.218 4.122 4.340 0.000 0.000 0.266 78 R C -0.427 175.897 176.300 0.040 0.000 1.077 78 R CA 0.437 56.538 56.100 0.002 0.000 0.718 78 R CB -1.972 28.367 30.300 0.064 0.000 1.120 78 R HN 0.310 nan 8.270 nan 0.000 0.457 79 N N 0.417 119.045 118.700 -0.120 0.000 2.422 79 N HA 0.133 4.873 4.740 0.000 0.000 0.266 79 N C -0.149 175.236 175.510 -0.207 0.000 1.007 79 N CA -0.327 52.673 53.050 -0.083 0.000 0.941 79 N CB 0.731 39.137 38.487 -0.135 0.000 1.115 79 N HN 0.247 nan 8.380 nan 0.000 0.492 80 H N 3.004 122.054 119.070 -0.033 0.000 2.672 80 H HA 0.355 4.911 4.556 0.000 0.000 0.277 80 H C 1.535 176.861 175.328 -0.004 0.000 1.074 80 H CA -0.198 55.838 56.048 -0.020 0.000 1.173 80 H CB 0.445 30.185 29.762 -0.038 0.000 1.558 80 H HN 0.538 nan 8.280 nan 0.000 0.539 81 I N -0.583 120.033 120.570 0.077 0.000 2.181 81 I HA -0.332 3.838 4.170 0.000 0.000 0.247 81 I C 1.047 177.108 176.117 -0.093 0.000 1.081 81 I CA 1.721 62.999 61.300 -0.036 0.000 1.340 81 I CB -0.120 37.847 38.000 -0.055 0.000 1.036 81 I HN 0.408 nan 8.210 nan 0.000 0.417 82 W N 0.475 121.864 121.300 0.148 0.000 3.278 82 W HA 0.091 4.751 4.660 0.000 0.000 0.308 82 W C 1.704 178.362 176.519 0.232 0.000 1.253 82 W CA -0.280 57.292 57.345 0.379 0.000 1.759 82 W CB -0.549 29.143 29.460 0.387 0.000 1.093 82 W HN 0.038 nan 8.180 nan 0.000 0.648 83 D N 0.873 121.410 120.400 0.228 0.000 2.191 83 D HA -0.247 4.393 4.640 0.000 0.000 0.195 83 D C 1.617 177.983 176.300 0.110 0.000 1.003 83 D CA 1.761 55.873 54.000 0.186 0.000 0.867 83 D CB -0.021 40.860 40.800 0.134 0.000 0.926 83 D HN 0.279 nan 8.370 nan 0.000 0.450 84 E N -1.204 118.910 120.200 -0.144 0.000 2.208 84 E HA -0.112 4.238 4.350 0.000 0.000 0.193 84 E C 1.767 178.271 176.600 -0.160 0.000 0.988 84 E CA 0.517 56.782 56.400 -0.224 0.000 0.828 84 E CB -0.036 29.460 29.700 -0.340 0.000 0.763 84 E HN 0.514 nan 8.360 nan 0.000 0.478 85 W N 0.647 122.129 121.300 0.303 0.000 2.381 85 W HA -0.070 4.590 4.660 0.000 0.000 0.301 85 W C 2.462 179.146 176.519 0.275 0.000 1.205 85 W CA 0.630 58.155 57.345 0.300 0.000 1.285 85 W CB -0.314 29.368 29.460 0.371 0.000 1.133 85 W HN 0.047 nan 8.180 nan 0.000 0.521 86 A N 0.249 123.355 122.820 0.477 0.000 1.855 86 A HA -0.185 4.136 4.320 0.000 0.000 0.215 86 A C 1.814 179.479 177.584 0.135 0.000 1.191 86 A CA 1.390 53.692 52.037 0.441 0.000 0.613 86 A CB -1.358 18.018 19.000 0.627 0.000 0.829 86 A HN 0.299 nan 8.150 nan 0.000 0.442 87 F N 1.081 120.834 119.950 -0.328 0.000 2.120 87 F HA -0.217 4.310 4.527 0.001 0.000 0.300 87 F C 2.230 177.735 175.800 -0.492 0.000 1.095 87 F CA 2.188 59.647 58.000 -0.902 0.000 1.249 87 F CB -0.272 38.298 39.000 -0.718 0.000 0.995 87 F HN 0.380 nan 8.300 nan 0.000 0.480 88 E N 0.230 120.364 120.200 -0.111 0.000 2.049 88 E HA -0.288 4.062 4.350 0.000 0.000 0.198 88 E C 2.269 178.812 176.600 -0.095 0.000 1.007 88 E CA 1.882 58.304 56.400 0.037 0.000 0.809 88 E CB -0.194 29.665 29.700 0.265 0.000 0.749 88 E HN 0.467 nan 8.360 nan 0.000 0.450 89 K N 0.086 120.497 120.400 0.017 0.000 2.032 89 K HA -0.196 4.125 4.320 0.000 0.000 0.209 89 K C 1.983 178.594 176.600 0.019 0.000 1.048 89 K CA 1.545 57.888 56.287 0.095 0.000 0.927 89 K CB -0.412 32.243 32.500 0.258 0.000 0.712 89 K HN 0.409 nan 8.250 nan 0.000 0.441 90 W N 1.398 122.433 121.300 -0.442 0.000 2.335 90 W HA -0.251 4.409 4.660 0.000 0.000 0.311 90 W C 1.633 177.667 176.519 -0.808 0.000 1.213 90 W CA 1.019 57.916 57.345 -0.746 0.000 1.274 90 W CB -0.102 28.838 29.460 -0.867 0.000 1.148 90 W HN -0.164 nan 8.180 nan 0.000 0.498 91 V N 1.975 121.205 119.914 -1.141 0.000 2.332 91 V HA -0.301 3.819 4.120 0.000 0.000 0.248 91 V C 1.916 177.575 176.094 -0.725 0.000 1.055 91 V CA 2.043 63.482 62.300 -1.435 0.000 1.038 91 V CB -0.770 30.427 31.823 -1.044 0.000 0.651 91 V HN 0.098 nan 8.190 nan 0.000 0.450 92 K N 1.189 121.370 120.400 -0.365 0.000 2.504 92 K HA 0.175 4.495 4.320 0.000 0.000 0.199 92 K C 0.660 177.202 176.600 -0.095 0.000 1.028 92 K CA 0.205 56.399 56.287 -0.155 0.000 1.164 92 K CB -0.043 32.423 32.500 -0.055 0.000 0.877 92 K HN 0.617 nan 8.250 nan 0.000 0.508 93 S N 0.345 115.952 115.700 -0.155 0.000 2.565 93 S HA 0.169 4.640 4.470 0.000 0.000 0.290 93 S C 0.563 175.115 174.600 -0.081 0.000 1.150 93 S CA -0.667 57.516 58.200 -0.028 0.000 1.058 93 S CB 1.674 64.960 63.200 0.144 0.000 1.032 93 S HN 0.205 nan 8.310 nan 0.000 0.510 94 D N 1.112 121.510 120.400 -0.004 0.000 2.351 94 D HA -0.121 4.520 4.640 0.000 0.000 0.216 94 D C 1.154 177.361 176.300 -0.155 0.000 0.968 94 D CA 0.871 54.859 54.000 -0.020 0.000 0.899 94 D CB -0.147 40.692 40.800 0.066 0.000 0.907 94 D HN 0.756 nan 8.370 nan 0.000 0.514 95 E N -0.845 119.286 120.200 -0.114 0.000 2.299 95 E HA -0.101 4.249 4.350 0.000 0.000 0.193 95 E C -0.163 176.047 176.600 -0.651 0.000 0.998 95 E CA -0.004 56.313 56.400 -0.138 0.000 0.851 95 E CB -0.013 29.928 29.700 0.402 0.000 0.795 95 E HN 0.396 nan 8.360 nan 0.000 0.492 96 Y N 1.893 121.607 120.300 -0.976 0.000 2.637 96 Y HA -0.001 4.549 4.550 0.000 0.000 0.350 96 Y C -0.761 174.668 175.900 -0.785 0.000 1.069 96 Y CA 0.073 57.461 58.100 -1.187 0.000 1.397 96 Y CB -0.205 37.522 38.460 -1.222 0.000 1.163 96 Y HN -0.061 nan 8.280 nan 0.000 0.527 97 H N 4.476 123.180 119.070 -0.610 0.000 2.539 97 H HA 0.581 5.137 4.556 0.000 0.000 0.247 97 H C 0.371 175.367 175.328 -0.553 0.000 1.363 97 H CA -0.144 55.642 56.048 -0.436 0.000 1.371 97 H CB 0.515 30.162 29.762 -0.191 0.000 1.438 97 H HN 0.831 nan 8.280 nan 0.000 0.523 98 G N 1.344 109.714 108.800 -0.717 0.000 2.650 98 G HA2 0.275 4.235 3.960 0.000 0.000 0.310 98 G HA3 0.275 4.235 3.960 0.000 0.000 0.310 98 G C -2.484 172.224 174.900 -0.320 0.000 1.270 98 G CA -1.173 43.605 45.100 -0.536 0.000 0.810 98 G HN 0.230 nan 8.290 nan 0.000 0.493 99 P HA 0.131 nan 4.420 nan 0.000 0.267 99 P C -0.804 176.560 177.300 0.106 0.000 1.200 99 P CA -0.044 63.053 63.100 -0.006 0.000 0.772 99 P CB 0.733 32.429 31.700 -0.007 0.000 0.855 100 D N 3.493 123.963 120.400 0.117 0.000 2.349 100 D HA 0.006 4.646 4.640 0.000 0.000 0.266 100 D C -0.068 176.398 176.300 0.276 0.000 1.293 100 D CA 0.104 54.209 54.000 0.176 0.000 0.926 100 D CB 0.306 41.194 40.800 0.148 0.000 1.090 100 D HN 0.150 nan 8.370 nan 0.000 0.502 101 M N 3.764 123.540 119.600 0.293 0.000 3.252 101 M HA 0.061 4.541 4.480 0.000 0.000 0.252 101 M C -0.057 176.457 176.300 0.357 0.000 1.162 101 M CA -0.313 55.258 55.300 0.452 0.000 1.063 101 M CB 0.070 32.898 32.600 0.380 0.000 1.238 101 M HN 0.125 nan 8.290 nan 0.000 0.564 102 T N 1.394 116.087 114.554 0.231 0.000 2.736 102 T HA -0.046 4.304 4.350 0.000 0.000 0.275 102 T C 0.496 175.145 174.700 -0.085 0.000 0.962 102 T CA 0.356 62.503 62.100 0.078 0.000 1.214 102 T CB -0.567 68.348 68.868 0.078 0.000 0.904 102 T HN 0.550 nan 8.240 nan 0.000 0.529 103 D N 2.082 122.316 120.400 -0.277 0.000 2.829 103 D HA -0.247 4.393 4.640 0.000 0.000 0.219 103 D C 0.896 176.462 176.300 -1.224 0.000 1.239 103 D CA 0.470 53.954 54.000 -0.860 0.000 0.685 103 D CB -0.905 39.565 40.800 -0.551 0.000 0.950 103 D HN 0.649 nan 8.370 nan 0.000 0.398 104 F N -0.947 118.823 119.950 -0.300 0.000 2.076 104 F HA -0.309 4.219 4.527 0.000 0.000 0.294 104 F C 2.464 177.868 175.800 -0.660 0.000 1.078 104 F CA 1.454 59.253 58.000 -0.335 0.000 1.247 104 F CB -1.537 37.271 39.000 -0.321 0.000 0.984 104 F HN 0.213 nan 8.300 nan 0.000 0.491 105 G N 1.245 109.621 108.800 -0.705 0.000 2.719 105 G HA2 -0.425 3.535 3.960 0.000 0.000 0.219 105 G HA3 -0.425 3.535 3.960 0.000 0.000 0.219 105 G C 1.226 175.887 174.900 -0.399 0.000 1.234 105 G CA 2.205 47.042 45.100 -0.438 0.000 0.788 105 G HN 0.750 nan 8.290 nan 0.000 0.619 106 H N -0.499 118.404 119.070 -0.278 0.000 2.421 106 H HA 0.080 4.637 4.556 0.000 0.000 0.298 106 H C 2.358 177.523 175.328 -0.271 0.000 1.087 106 H CA 1.481 57.393 56.048 -0.227 0.000 1.330 106 H CB -0.386 29.251 29.762 -0.209 0.000 1.388 106 H HN 0.395 nan 8.280 nan 0.000 0.526 107 R N 1.364 121.652 120.500 -0.353 0.000 2.119 107 R HA -0.015 4.325 4.340 0.000 0.000 0.222 107 R C 2.142 178.144 176.300 -0.497 0.000 1.088 107 R CA 1.257 57.039 56.100 -0.531 0.000 0.984 107 R CB -0.456 29.192 30.300 -1.087 0.000 0.884 107 R HN 0.528 nan 8.270 nan 0.000 0.447 108 S N -0.510 114.969 115.700 -0.369 0.000 2.436 108 S HA -0.096 4.374 4.470 0.000 0.000 0.228 108 S C 1.789 176.395 174.600 0.010 0.000 1.014 108 S CA 0.514 58.721 58.200 0.012 0.000 0.950 108 S CB -0.182 63.016 63.200 -0.002 0.000 0.784 108 S HN 0.387 nan 8.310 nan 0.000 0.504 109 Q N 1.473 121.241 119.800 -0.053 0.000 2.291 109 Q HA -0.077 4.263 4.340 0.000 0.000 0.205 109 Q C 2.157 178.157 176.000 0.001 0.000 0.970 109 Q CA 1.498 57.295 55.803 -0.010 0.000 0.876 109 Q CB -0.098 28.631 28.738 -0.015 0.000 0.935 109 Q HN 0.895 nan 8.270 nan 0.000 0.455 110 K N -0.841 119.548 120.400 -0.019 0.000 2.309 110 K HA 0.085 4.405 4.320 0.000 0.000 0.210 110 K C 0.520 177.131 176.600 0.017 0.000 1.114 110 K CA -0.023 56.262 56.287 -0.004 0.000 0.912 110 K CB -0.023 32.467 32.500 -0.018 0.000 1.198 110 K HN -0.173 nan 8.250 nan 0.000 0.471 111 D N 3.689 124.097 120.400 0.014 0.000 2.346 111 D HA 0.061 4.702 4.640 0.000 0.000 0.260 111 D C -1.461 174.922 176.300 0.138 0.000 1.252 111 D CA -1.741 52.307 54.000 0.080 0.000 0.895 111 D CB 1.517 42.384 40.800 0.112 0.000 1.097 111 D HN 0.087 nan 8.370 nan 0.000 0.489 112 P HA -0.151 nan 4.420 nan 0.000 0.216 112 P C 0.817 178.189 177.300 0.119 0.000 1.150 112 P CA 0.980 64.137 63.100 0.096 0.000 0.837 112 P CB 0.613 32.352 31.700 0.064 0.000 0.786 113 E N -1.056 119.223 120.200 0.132 0.000 2.158 113 E HA -0.058 4.292 4.350 0.000 0.000 0.191 113 E C 1.916 178.614 176.600 0.164 0.000 0.982 113 E CA 0.419 56.893 56.400 0.123 0.000 0.823 113 E CB -0.990 28.770 29.700 0.101 0.000 0.766 113 E HN 0.264 nan 8.360 nan 0.000 0.468 114 F N 1.970 121.969 119.950 0.082 0.000 2.134 114 F HA -0.163 4.364 4.527 0.000 0.000 0.299 114 F C 2.228 178.130 175.800 0.170 0.000 1.097 114 F CA 1.413 59.480 58.000 0.110 0.000 1.264 114 F CB -0.255 38.788 39.000 0.072 0.000 1.001 114 F HN -0.001 nan 8.300 nan 0.000 0.479 115 A N 0.230 123.286 122.820 0.394 0.000 1.948 115 A HA -0.164 4.157 4.320 0.000 0.000 0.220 115 A C 2.380 180.117 177.584 0.256 0.000 1.177 115 A CA 2.047 54.295 52.037 0.352 0.000 0.636 115 A CB -1.518 17.611 19.000 0.216 0.000 0.815 115 A HN 0.508 nan 8.150 nan 0.000 0.449 116 A N -0.978 121.932 122.820 0.151 0.000 1.854 116 A HA 0.063 4.383 4.320 0.000 0.000 0.214 116 A C 2.332 179.965 177.584 0.082 0.000 1.192 116 A CA 1.590 53.689 52.037 0.103 0.000 0.611 116 A CB -1.140 17.898 19.000 0.065 0.000 0.832 116 A HN 0.850 nan 8.150 nan 0.000 0.442 117 V N -0.954 118.973 119.914 0.021 0.000 2.407 117 V HA -0.237 3.884 4.120 0.000 0.000 0.248 117 V C 2.252 178.324 176.094 -0.037 0.000 1.055 117 V CA 2.567 64.846 62.300 -0.036 0.000 1.049 117 V CB -0.732 31.029 31.823 -0.103 0.000 0.662 117 V HN 0.693 nan 8.190 nan 0.000 0.455 118 Y N 0.504 120.672 120.300 -0.221 0.000 2.181 118 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 118 Y C 2.583 178.437 175.900 -0.076 0.000 1.146 118 Y CA 2.319 60.326 58.100 -0.156 0.000 1.164 118 Y CB -0.832 37.578 38.460 -0.084 0.000 0.982 118 Y HN 0.541 nan 8.280 nan 0.000 0.515 119 H N 0.290 119.197 119.070 -0.272 0.000 2.457 119 H HA -0.095 4.461 4.556 0.000 0.000 0.294 119 H C 1.608 176.782 175.328 -0.257 0.000 1.064 119 H CA 1.624 57.445 56.048 -0.378 0.000 1.330 119 H CB 0.273 29.933 29.762 -0.169 0.000 1.395 119 H HN 0.597 nan 8.280 nan 0.000 0.541 120 E N 0.329 120.437 120.200 -0.153 0.000 2.015 120 E HA -0.138 4.212 4.350 0.000 0.000 0.191 120 E C 2.177 178.717 176.600 -0.101 0.000 0.991 120 E CA 0.791 57.124 56.400 -0.112 0.000 0.802 120 E CB 0.143 29.834 29.700 -0.017 0.000 0.759 120 E HN 0.462 nan 8.360 nan 0.000 0.447 121 E N 0.452 120.646 120.200 -0.010 0.000 2.160 121 E HA -0.222 4.128 4.350 0.000 0.000 0.195 121 E C 1.931 178.666 176.600 0.225 0.000 0.991 121 E CA 1.021 57.550 56.400 0.215 0.000 0.810 121 E CB -0.215 29.725 29.700 0.400 0.000 0.742 121 E HN 0.209 nan 8.360 nan 0.000 0.466 122 M N 0.624 120.023 119.600 -0.335 0.000 2.160 122 M HA 0.038 4.519 4.480 0.000 0.000 0.264 122 M C 2.115 178.284 176.300 -0.219 0.000 1.073 122 M CA 1.595 56.549 55.300 -0.577 0.000 1.142 122 M CB -0.307 31.616 32.600 -1.127 0.000 1.358 122 M HN 0.048 nan 8.290 nan 0.000 0.422 123 A N 0.269 122.876 122.820 -0.356 0.000 1.933 123 A HA -0.216 4.105 4.320 0.000 0.000 0.218 123 A C 2.256 179.789 177.584 -0.085 0.000 1.175 123 A CA 2.084 53.973 52.037 -0.247 0.000 0.628 123 A CB -0.905 17.897 19.000 -0.330 0.000 0.814 123 A HN 0.595 nan 8.150 nan 0.000 0.444 124 K N -1.239 119.147 120.400 -0.023 0.000 2.001 124 K HA -0.178 4.142 4.320 0.000 0.000 0.208 124 K C 1.922 178.543 176.600 0.034 0.000 1.048 124 K CA 1.779 58.084 56.287 0.030 0.000 0.932 124 K CB -0.461 32.103 32.500 0.107 0.000 0.715 124 K HN 0.370 nan 8.250 nan 0.000 0.437 125 F N 2.943 122.910 119.950 0.028 0.000 2.095 125 F HA -0.238 4.290 4.527 0.000 0.000 0.298 125 F C 1.665 177.454 175.800 -0.017 0.000 1.104 125 F CA 2.098 60.110 58.000 0.021 0.000 1.232 125 F CB -0.444 38.748 39.000 0.321 0.000 0.987 125 F HN 0.154 nan 8.300 nan 0.000 0.475 126 D N 0.178 120.527 120.400 -0.084 0.000 2.149 126 D HA -0.200 4.441 4.640 0.000 0.000 0.198 126 D C 1.853 177.991 176.300 -0.270 0.000 0.990 126 D CA 1.673 55.550 54.000 -0.206 0.000 0.839 126 D CB -0.652 40.126 40.800 -0.036 0.000 0.948 126 D HN 0.448 nan 8.370 nan 0.000 0.460 127 D N -0.097 120.180 120.400 -0.205 0.000 2.084 127 D HA -0.116 4.524 4.640 0.000 0.000 0.194 127 D C 2.043 178.191 176.300 -0.252 0.000 0.990 127 D CA 0.901 54.796 54.000 -0.175 0.000 0.826 127 D CB 0.277 41.053 40.800 -0.041 0.000 0.971 127 D HN -0.132 nan 8.370 nan 0.000 0.453 128 R N 0.197 120.446 120.500 -0.418 0.000 2.080 128 R HA -0.102 4.239 4.340 0.000 0.000 0.236 128 R C 2.451 178.511 176.300 -0.400 0.000 1.137 128 R CA 0.752 56.449 56.100 -0.671 0.000 0.943 128 R CB -1.128 28.116 30.300 -1.760 0.000 0.846 128 R HN 0.232 nan 8.270 nan 0.000 0.431 129 V N 1.803 121.550 119.914 -0.278 0.000 2.252 129 V HA -0.264 3.856 4.120 0.000 0.000 0.249 129 V C 2.591 178.592 176.094 -0.155 0.000 1.056 129 V CA 1.802 64.055 62.300 -0.079 0.000 1.022 129 V CB -0.548 31.115 31.823 -0.268 0.000 0.641 129 V HN 0.254 nan 8.190 nan 0.000 0.445 130 L N -0.974 120.065 121.223 -0.306 0.000 2.083 130 L HA -0.168 4.172 4.340 0.000 0.000 0.209 130 L C 2.580 179.214 176.870 -0.394 0.000 1.083 130 L CA 1.465 56.068 54.840 -0.395 0.000 0.752 130 L CB -0.575 41.127 42.059 -0.595 0.000 0.899 130 L HN 0.507 nan 8.230 nan 0.000 0.433 131 H N -2.386 116.627 119.070 -0.095 0.000 2.476 131 H HA 0.108 4.664 4.556 0.000 0.000 0.292 131 H C 0.272 175.567 175.328 -0.056 0.000 1.019 131 H CA 0.126 56.127 56.048 -0.077 0.000 1.330 131 H CB 0.210 29.915 29.762 -0.095 0.000 1.451 131 H HN 0.114 nan 8.280 nan 0.000 0.535 132 D N 1.967 122.389 120.400 0.037 0.000 2.396 132 D HA 0.038 4.678 4.640 0.000 0.000 0.225 132 D C 0.352 176.701 176.300 0.083 0.000 1.121 132 D CA -0.302 53.726 54.000 0.047 0.000 0.853 132 D CB 0.844 41.647 40.800 0.004 0.000 1.043 132 D HN 0.051 nan 8.370 nan 0.000 0.500 133 D N 3.036 123.474 120.400 0.062 0.000 2.144 133 D HA -0.142 4.498 4.640 0.000 0.000 0.200 133 D C 1.708 178.042 176.300 0.056 0.000 0.978 133 D CA 0.846 54.878 54.000 0.052 0.000 0.833 133 D CB -0.075 40.747 40.800 0.037 0.000 0.961 133 D HN 0.502 nan 8.370 nan 0.000 0.470 134 A N 0.371 123.234 122.820 0.071 0.000 1.969 134 A HA -0.113 4.207 4.320 0.000 0.000 0.218 134 A C 2.012 179.638 177.584 0.070 0.000 1.169 134 A CA 0.688 52.760 52.037 0.058 0.000 0.635 134 A CB -0.813 18.230 19.000 0.071 0.000 0.810 134 A HN 0.193 nan 8.150 nan 0.000 0.445 135 F N 0.767 120.699 119.950 -0.031 0.000 2.098 135 F HA 0.035 4.563 4.527 0.000 0.000 0.294 135 F C 2.590 178.367 175.800 -0.038 0.000 1.107 135 F CA 1.151 59.139 58.000 -0.019 0.000 1.234 135 F CB -0.504 38.447 39.000 -0.082 0.000 1.002 135 F HN 0.245 nan 8.300 nan 0.000 0.472 136 A N 0.593 123.477 122.820 0.107 0.000 1.892 136 A HA -0.196 4.124 4.320 0.000 0.000 0.218 136 A C 2.393 179.952 177.584 -0.042 0.000 1.188 136 A CA 2.207 54.251 52.037 0.013 0.000 0.631 136 A CB -1.696 17.326 19.000 0.037 0.000 0.822 136 A HN 0.527 nan 8.150 nan 0.000 0.447 137 A N -0.911 121.885 122.820 -0.040 0.000 1.978 137 A HA -0.192 4.129 4.320 0.000 0.000 0.220 137 A C 2.138 179.645 177.584 -0.129 0.000 1.170 137 A CA 2.123 54.127 52.037 -0.056 0.000 0.636 137 A CB -0.360 18.615 19.000 -0.042 0.000 0.810 137 A HN 0.590 nan 8.150 nan 0.000 0.448 138 K N -2.136 118.113 120.400 -0.253 0.000 2.063 138 K HA -0.005 4.315 4.320 0.000 0.000 0.204 138 K C 1.550 177.837 176.600 -0.522 0.000 1.039 138 K CA 1.162 57.164 56.287 -0.475 0.000 0.957 138 K CB -0.106 31.929 32.500 -0.774 0.000 0.764 138 K HN 0.492 nan 8.250 nan 0.000 0.447 139 Y N -0.900 119.223 120.300 -0.295 0.000 2.497 139 Y HA 0.226 4.776 4.550 0.000 0.000 0.265 139 Y C 1.973 177.887 175.900 0.025 0.000 1.111 139 Y CA 0.472 58.471 58.100 -0.169 0.000 1.288 139 Y CB 0.201 38.424 38.460 -0.394 0.000 1.082 139 Y HN 0.180 nan 8.280 nan 0.000 0.536 140 G N -0.937 107.900 108.800 0.061 0.000 2.880 140 G HA2 -0.103 3.857 3.960 0.000 0.000 0.209 140 G HA3 -0.103 3.857 3.960 0.000 0.000 0.209 140 G C -0.249 174.753 174.900 0.171 0.000 1.157 140 G CA 0.101 45.275 45.100 0.124 0.000 0.779 140 G HN 0.132 nan 8.290 nan 0.000 0.539 141 D N 0.545 121.015 120.400 0.117 0.000 2.380 141 D HA 0.273 4.913 4.640 0.000 0.000 0.230 141 D C 1.661 178.042 176.300 0.134 0.000 1.154 141 D CA -0.425 53.642 54.000 0.112 0.000 0.859 141 D CB 0.809 41.631 40.800 0.036 0.000 1.045 141 D HN 0.006 nan 8.370 nan 0.000 0.495 142 L N 3.221 124.557 121.223 0.188 0.000 2.083 142 L HA 0.049 4.389 4.340 0.000 0.000 0.209 142 L C 2.028 178.938 176.870 0.066 0.000 1.083 142 L CA 1.030 55.983 54.840 0.187 0.000 0.752 142 L CB -0.668 41.537 42.059 0.244 0.000 0.899 142 L HN 0.749 nan 8.230 nan 0.000 0.433 143 G N -0.099 108.700 108.800 -0.001 0.000 4.257 143 G HA2 -0.281 3.679 3.960 0.000 0.000 0.270 143 G HA3 -0.281 3.679 3.960 0.000 0.000 0.270 143 G C 0.046 174.877 174.900 -0.116 0.000 1.717 143 G CA -0.164 44.907 45.100 -0.049 0.000 1.170 143 G HN 0.088 nan 8.290 nan 0.000 0.642 144 L N 1.536 122.678 121.223 -0.135 0.000 2.302 144 L HA 0.716 5.056 4.340 0.000 0.000 0.285 144 L C 0.257 176.956 176.870 -0.285 0.000 1.090 144 L CA -0.543 54.170 54.840 -0.213 0.000 0.866 144 L CB 1.017 42.949 42.059 -0.212 0.000 1.244 144 L HN 0.551 nan 8.230 nan 0.000 0.435 145 V N 2.189 121.874 119.914 -0.381 0.000 3.206 145 V HA 0.272 4.392 4.120 0.000 0.000 0.305 145 V C 0.410 176.098 176.094 -0.678 0.000 1.257 145 V CA -0.398 61.567 62.300 -0.558 0.000 1.057 145 V CB 2.019 33.535 31.823 -0.511 0.000 1.075 145 V HN 0.551 nan 8.190 nan 0.000 0.443 146 Y N 2.707 122.533 120.300 -0.791 0.000 2.096 146 Y HA -0.205 4.346 4.550 0.001 0.000 0.278 146 Y C 2.379 177.587 175.900 -1.152 0.000 1.192 146 Y CA 2.727 60.088 58.100 -1.231 0.000 1.143 146 Y CB -1.125 35.974 38.460 -2.268 0.000 0.963 146 Y HN 0.813 nan 8.280 nan 0.000 0.505 147 G N -0.771 107.535 108.800 -0.823 0.000 2.469 147 G HA2 -0.306 3.655 3.960 0.000 0.000 0.219 147 G HA3 -0.306 3.655 3.960 0.000 0.000 0.219 147 G C 1.819 176.536 174.900 -0.304 0.000 1.150 147 G CA 1.649 46.436 45.100 -0.522 0.000 0.763 147 G HN 0.525 nan 8.290 nan 0.000 0.561 148 S N -0.350 115.154 115.700 -0.326 0.000 2.425 148 S HA 0.014 4.484 4.470 0.000 0.000 0.225 148 S C 2.161 176.698 174.600 -0.104 0.000 1.024 148 S CA 1.128 59.200 58.200 -0.214 0.000 0.951 148 S CB -0.172 62.888 63.200 -0.234 0.000 0.796 148 S HN 0.467 nan 8.310 nan 0.000 0.498 149 Q N -0.041 119.712 119.800 -0.078 0.000 2.079 149 Q HA 0.007 4.348 4.340 0.000 0.000 0.200 149 Q C 1.724 177.998 176.000 0.456 0.000 0.974 149 Q CA 1.603 57.516 55.803 0.182 0.000 0.840 149 Q CB -0.198 28.630 28.738 0.149 0.000 0.898 149 Q HN 0.639 nan 8.270 nan 0.000 0.430 150 W N 0.586 121.948 121.300 0.104 0.000 2.379 150 W HA -0.038 4.623 4.660 0.000 0.000 0.307 150 W C 1.826 178.377 176.519 0.053 0.000 1.200 150 W CA 0.795 58.211 57.345 0.117 0.000 1.297 150 W CB -0.143 29.397 29.460 0.133 0.000 1.140 150 W HN 0.083 nan 8.180 nan 0.000 0.507 151 R N -1.037 119.595 120.500 0.220 0.000 2.335 151 R HA 0.390 4.730 4.340 0.000 0.000 0.210 151 R C 0.440 176.731 176.300 -0.016 0.000 0.892 151 R CA 0.710 56.840 56.100 0.049 0.000 1.048 151 R CB 0.325 30.598 30.300 -0.045 0.000 1.067 151 R HN -0.002 nan 8.270 nan 0.000 0.524 152 A N 0.654 123.458 122.820 -0.027 0.000 3.292 152 A HA 0.113 4.433 4.320 0.000 0.000 0.231 152 A C -1.001 176.437 177.584 -0.243 0.000 0.952 152 A CA -0.617 51.337 52.037 -0.138 0.000 1.044 152 A CB -0.079 18.800 19.000 -0.201 0.000 1.236 152 A HN 0.327 nan 8.150 nan 0.000 0.525 153 W N 3.548 124.705 121.300 -0.238 0.000 2.469 153 W HA 0.153 4.813 4.660 0.000 0.000 0.321 153 W C -0.807 175.571 176.519 -0.236 0.000 1.415 153 W CA 0.827 58.050 57.345 -0.205 0.000 1.308 153 W CB 0.167 29.582 29.460 -0.075 0.000 1.368 153 W HN 0.486 nan 8.180 nan 0.000 0.546 154 H N 3.911 122.901 119.070 -0.133 0.000 2.732 154 H HA 0.107 4.663 4.556 0.000 0.000 0.351 154 H C 0.603 175.950 175.328 0.031 0.000 1.090 154 H CA 0.614 56.625 56.048 -0.063 0.000 1.431 154 H CB 0.918 30.594 29.762 -0.143 0.000 1.447 154 H HN 0.228 nan 8.280 nan 0.000 0.582 155 T N -1.264 113.416 114.554 0.209 0.000 2.940 155 T HA 0.241 4.591 4.350 0.000 0.000 0.288 155 T C 1.287 176.047 174.700 0.101 0.000 1.033 155 T CA -0.883 61.321 62.100 0.174 0.000 1.033 155 T CB 1.465 70.424 68.868 0.152 0.000 1.079 155 T HN 0.398 nan 8.240 nan 0.000 0.496 156 S N 0.444 116.194 115.700 0.082 0.000 2.382 156 S HA -0.075 4.395 4.470 0.000 0.000 0.228 156 S C 1.883 176.505 174.600 0.037 0.000 1.027 156 S CA 0.649 58.876 58.200 0.046 0.000 0.991 156 S CB -0.295 62.931 63.200 0.043 0.000 0.823 156 S HN 0.618 nan 8.310 nan 0.000 0.469 157 K N 0.559 120.988 120.400 0.048 0.000 2.520 157 K HA -0.052 4.268 4.320 0.000 0.000 0.197 157 K C 1.658 178.279 176.600 0.034 0.000 1.043 157 K CA 0.803 57.113 56.287 0.037 0.000 0.944 157 K CB -0.552 31.973 32.500 0.041 0.000 0.770 157 K HN 0.562 nan 8.250 nan 0.000 0.480 158 G N 1.893 110.716 108.800 0.038 0.000 2.284 158 G HA2 -0.342 3.618 3.960 0.000 0.000 0.230 158 G HA3 -0.342 3.618 3.960 0.000 0.000 0.230 158 G C 0.244 175.178 174.900 0.057 0.000 1.021 158 G CA 0.544 45.660 45.100 0.028 0.000 0.619 158 G HN 0.576 nan 8.290 nan 0.000 0.510 159 D N -0.367 120.077 120.400 0.073 0.000 2.376 159 D HA 0.620 5.260 4.640 0.000 0.000 0.281 159 D C 0.245 176.629 176.300 0.140 0.000 1.215 159 D CA 0.377 54.430 54.000 0.089 0.000 1.062 159 D CB 0.399 41.233 40.800 0.058 0.000 1.124 159 D HN 0.185 nan 8.370 nan 0.000 0.550 160 T N -0.744 113.865 114.554 0.092 0.000 2.993 160 T HA 0.391 4.742 4.350 0.000 0.000 0.312 160 T C -1.174 173.550 174.700 0.041 0.000 1.115 160 T CA -0.729 61.402 62.100 0.050 0.000 1.027 160 T CB 0.862 69.715 68.868 -0.025 0.000 1.116 160 T HN 0.271 nan 8.240 nan 0.000 0.464 161 I N 3.044 123.660 120.570 0.076 0.000 2.359 161 I HA 0.338 4.508 4.170 0.000 0.000 0.294 161 I C 0.286 176.430 176.117 0.045 0.000 0.987 161 I CA -0.660 60.675 61.300 0.058 0.000 1.225 161 I CB 1.499 39.532 38.000 0.054 0.000 1.366 161 I HN 0.629 nan 8.210 nan 0.000 0.466 162 D N 5.855 126.259 120.400 0.008 0.000 2.639 162 D HA 0.155 4.796 4.640 0.000 0.000 0.233 162 D C 1.177 177.480 176.300 0.005 0.000 1.161 162 D CA -0.162 53.836 54.000 -0.003 0.000 1.003 162 D CB 0.500 41.276 40.800 -0.041 0.000 1.034 162 D HN 0.424 nan 8.370 nan 0.000 0.514 163 Q N 0.637 120.443 119.800 0.010 0.000 2.047 163 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 163 Q C 1.699 177.695 176.000 -0.007 0.000 1.005 163 Q CA 1.430 57.209 55.803 -0.041 0.000 0.866 163 Q CB -0.044 28.645 28.738 -0.080 0.000 0.938 163 Q HN 0.423 nan 8.270 nan 0.000 0.414 164 L N 0.391 121.644 121.223 0.051 0.000 2.046 164 L HA -0.067 4.274 4.340 0.000 0.000 0.208 164 L C 2.145 179.112 176.870 0.163 0.000 1.077 164 L CA 2.262 57.169 54.840 0.111 0.000 0.747 164 L CB -0.944 41.234 42.059 0.198 0.000 0.896 164 L HN 0.227 nan 8.230 nan 0.000 0.432 165 G N -1.273 107.612 108.800 0.142 0.000 2.422 165 G HA2 -0.238 3.723 3.960 0.000 0.000 0.218 165 G HA3 -0.238 3.723 3.960 0.000 0.000 0.218 165 G C 1.244 176.201 174.900 0.096 0.000 1.146 165 G CA 0.836 46.046 45.100 0.182 0.000 0.769 165 G HN 0.433 nan 8.290 nan 0.000 0.547 166 D N 0.308 120.732 120.400 0.040 0.000 2.149 166 D HA -0.058 4.582 4.640 0.000 0.000 0.201 166 D C 2.751 179.049 176.300 -0.003 0.000 0.972 166 D CA 0.512 54.519 54.000 0.012 0.000 0.835 166 D CB -0.321 40.473 40.800 -0.010 0.000 0.966 166 D HN 0.200 nan 8.370 nan 0.000 0.476 167 V N 1.537 121.445 119.914 -0.010 0.000 2.407 167 V HA -0.201 3.920 4.120 0.000 0.000 0.248 167 V C 2.515 178.547 176.094 -0.103 0.000 1.055 167 V CA 1.047 63.325 62.300 -0.038 0.000 1.049 167 V CB -0.314 31.506 31.823 -0.006 0.000 0.662 167 V HN 0.182 nan 8.190 nan 0.000 0.455 168 I N -0.409 120.099 120.570 -0.102 0.000 2.315 168 I HA -0.156 4.014 4.170 0.000 0.000 0.248 168 I C 2.575 178.629 176.117 -0.105 0.000 1.117 168 I CA 1.103 62.307 61.300 -0.161 0.000 1.404 168 I CB -0.358 37.564 38.000 -0.130 0.000 1.071 168 I HN 0.302 nan 8.210 nan 0.000 0.419 169 E N 0.493 120.667 120.200 -0.043 0.000 2.150 169 E HA -0.196 4.154 4.350 0.000 0.000 0.193 169 E C 2.161 178.749 176.600 -0.021 0.000 0.985 169 E CA 0.840 57.224 56.400 -0.027 0.000 0.814 169 E CB -0.230 29.472 29.700 0.004 0.000 0.752 169 E HN 0.446 nan 8.360 nan 0.000 0.466 170 Q N 0.316 120.108 119.800 -0.013 0.000 2.124 170 Q HA -0.072 4.269 4.340 0.000 0.000 0.202 170 Q C 2.374 178.369 176.000 -0.009 0.000 0.977 170 Q CA 0.847 56.666 55.803 0.026 0.000 0.850 170 Q CB -0.245 28.497 28.738 0.006 0.000 0.901 170 Q HN 0.397 nan 8.270 nan 0.000 0.429 171 I N 0.279 120.796 120.570 -0.088 0.000 2.315 171 I HA -0.257 3.913 4.170 0.000 0.000 0.248 171 I C 2.141 178.171 176.117 -0.145 0.000 1.117 171 I CA 1.004 62.222 61.300 -0.136 0.000 1.404 171 I CB -0.148 37.726 38.000 -0.209 0.000 1.071 171 I HN 0.124 nan 8.210 nan 0.000 0.419 172 K N 0.402 120.727 120.400 -0.126 0.000 2.057 172 K HA -0.118 4.202 4.320 0.000 0.000 0.206 172 K C 2.148 178.657 176.600 -0.151 0.000 1.050 172 K CA 2.044 58.253 56.287 -0.129 0.000 0.935 172 K CB -0.276 32.163 32.500 -0.103 0.000 0.715 172 K HN 0.452 nan 8.250 nan 0.000 0.439 173 T N -2.052 112.416 114.554 -0.144 0.000 3.009 173 T HA -0.007 4.343 4.350 0.000 0.000 0.258 173 T C 0.824 175.174 174.700 -0.583 0.000 1.063 173 T CA 0.436 62.365 62.100 -0.285 0.000 1.139 173 T CB 0.054 68.819 68.868 -0.172 0.000 0.890 173 T HN 0.131 nan 8.240 nan 0.000 0.471 174 H N 1.316 120.339 119.070 -0.077 0.000 2.514 174 H HA 0.265 4.821 4.556 0.000 0.000 0.226 174 H C -2.097 173.164 175.328 -0.112 0.000 1.421 174 H CA -1.541 54.467 56.048 -0.066 0.000 1.394 174 H CB 1.285 31.030 29.762 -0.029 0.000 1.701 174 H HN 0.257 nan 8.280 nan 0.000 0.515 175 P HA -0.203 nan 4.420 nan 0.000 0.218 175 P C 0.558 177.644 177.300 -0.355 0.000 1.146 175 P CA 1.282 64.188 63.100 -0.323 0.000 0.813 175 P CB 0.117 31.505 31.700 -0.521 0.000 0.778 176 Y N -0.290 119.985 120.300 -0.041 0.000 2.495 176 Y HA 0.250 4.800 4.550 0.000 0.000 0.293 176 Y C 1.420 177.308 175.900 -0.020 0.000 1.186 176 Y CA -0.705 57.355 58.100 -0.067 0.000 1.266 176 Y CB -0.700 37.728 38.460 -0.054 0.000 1.101 176 Y HN -0.102 nan 8.280 nan 0.000 0.517 177 S N 0.840 116.605 115.700 0.109 0.000 2.531 177 S HA 0.118 4.588 4.470 0.000 0.000 0.279 177 S C 1.218 175.873 174.600 0.092 0.000 1.305 177 S CA -0.465 57.788 58.200 0.087 0.000 1.058 177 S CB 0.515 63.749 63.200 0.056 0.000 0.899 177 S HN 0.502 nan 8.310 nan 0.000 0.493 178 R N 2.918 123.469 120.500 0.084 0.000 2.335 178 R HA 0.110 4.450 4.340 0.000 0.000 0.223 178 R C 0.201 176.542 176.300 0.069 0.000 0.940 178 R CA 0.325 56.484 56.100 0.100 0.000 1.086 178 R CB 0.096 30.446 30.300 0.083 0.000 1.073 178 R HN 0.653 nan 8.270 nan 0.000 0.504 179 E N 0.386 120.615 120.200 0.049 0.000 2.624 179 E HA 0.124 4.475 4.350 0.000 0.000 0.210 179 E C -0.437 176.179 176.600 0.027 0.000 0.997 179 E CA -0.112 56.300 56.400 0.020 0.000 0.999 179 E CB 0.623 30.317 29.700 -0.011 0.000 1.040 179 E HN 0.130 nan 8.360 nan 0.000 0.469 180 L N 2.166 123.437 121.223 0.080 0.000 2.388 180 L HA 0.239 4.579 4.340 0.000 0.000 0.252 180 L C -0.197 176.761 176.870 0.148 0.000 1.357 180 L CA 0.388 55.309 54.840 0.136 0.000 1.214 180 L CB -0.721 41.469 42.059 0.218 0.000 1.392 180 L HN 0.072 nan 8.230 nan 0.000 0.432 181 I N 0.941 121.522 120.570 0.018 0.000 2.569 181 I HA 0.459 4.629 4.170 0.000 0.000 0.296 181 I C -0.496 175.490 176.117 -0.218 0.000 1.028 181 I CA -0.829 60.413 61.300 -0.097 0.000 1.082 181 I CB 2.808 40.751 38.000 -0.095 0.000 1.264 181 I HN -0.082 nan 8.210 nan 0.000 0.429 182 V N 4.149 123.786 119.914 -0.462 0.000 2.443 182 V HA 0.311 4.431 4.120 0.000 0.000 0.293 182 V C -0.224 175.589 176.094 -0.468 0.000 1.021 182 V CA -0.485 61.472 62.300 -0.572 0.000 0.848 182 V CB 1.635 32.869 31.823 -0.980 0.000 0.998 182 V HN 0.750 nan 8.190 nan 0.000 0.424 183 S N 3.289 118.841 115.700 -0.248 0.000 2.489 183 S HA 0.706 5.176 4.470 0.000 0.000 0.291 183 S C 0.817 175.574 174.600 0.261 0.000 1.151 183 S CA 0.249 58.437 58.200 -0.020 0.000 1.082 183 S CB 1.726 64.893 63.200 -0.055 0.000 1.019 183 S HN 0.984 nan 8.310 nan 0.000 0.492 184 A N 4.745 127.856 122.820 0.485 0.000 2.390 184 A HA 0.263 4.583 4.320 0.000 0.000 0.232 184 A C 0.179 178.108 177.584 0.575 0.000 1.233 184 A CA -0.488 51.921 52.037 0.618 0.000 0.907 184 A CB 0.099 19.503 19.000 0.673 0.000 0.967 184 A HN 0.835 nan 8.150 nan 0.000 0.512 185 W N 2.019 123.550 121.300 0.385 0.000 2.317 185 W HA 0.371 5.031 4.660 0.000 0.000 0.327 185 W C -1.034 175.717 176.519 0.387 0.000 1.036 185 W CA -0.657 56.864 57.345 0.292 0.000 1.419 185 W CB 0.615 30.200 29.460 0.208 0.000 1.253 185 W HN 0.204 nan 8.180 nan 0.000 0.392 186 N N 7.385 126.073 118.700 -0.021 0.000 2.511 186 N HA 0.237 4.978 4.740 0.000 0.000 0.249 186 N C -1.853 173.511 175.510 -0.243 0.000 0.971 186 N CA -2.035 50.983 53.050 -0.053 0.000 0.938 186 N CB 1.963 40.145 38.487 -0.509 0.000 1.131 186 N HN 0.073 nan 8.380 nan 0.000 0.505 187 P HA -0.198 nan 4.420 nan 0.000 0.217 187 P C 0.890 178.138 177.300 -0.086 0.000 1.151 187 P CA 1.367 64.449 63.100 -0.031 0.000 0.849 187 P CB 0.331 32.099 31.700 0.114 0.000 0.787 188 E N -0.863 119.287 120.200 -0.085 0.000 2.274 188 E HA -0.160 4.190 4.350 0.000 0.000 0.194 188 E C 0.970 177.483 176.600 -0.145 0.000 0.996 188 E CA 1.032 57.377 56.400 -0.091 0.000 0.840 188 E CB -0.450 29.209 29.700 -0.068 0.000 0.772 188 E HN 0.153 nan 8.360 nan 0.000 0.491 189 D N 0.388 120.656 120.400 -0.220 0.000 2.277 189 D HA -0.025 4.615 4.640 0.000 0.000 0.209 189 D C 2.105 178.245 176.300 -0.268 0.000 0.970 189 D CA 0.478 54.331 54.000 -0.245 0.000 0.874 189 D CB 0.063 40.675 40.800 -0.313 0.000 0.982 189 D HN 0.055 nan 8.370 nan 0.000 0.504 190 V N 2.746 122.440 119.914 -0.367 0.000 2.313 190 V HA -0.201 3.919 4.120 0.000 0.000 0.253 190 V C -0.495 175.455 176.094 -0.240 0.000 1.070 190 V CA 2.009 64.042 62.300 -0.445 0.000 1.057 190 V CB -1.454 29.936 31.823 -0.721 0.000 0.653 190 V HN 0.266 nan 8.190 nan 0.000 0.450 191 P HA -0.051 nan 4.420 nan 0.000 0.236 191 P C 1.458 178.723 177.300 -0.060 0.000 1.177 191 P CA 1.677 64.734 63.100 -0.071 0.000 0.773 191 P CB -0.094 31.582 31.700 -0.040 0.000 0.878 192 T N -4.379 110.126 114.554 -0.082 0.000 3.037 192 T HA 0.189 4.539 4.350 0.000 0.000 0.252 192 T C 1.017 175.686 174.700 -0.052 0.000 1.073 192 T CA -0.043 62.023 62.100 -0.058 0.000 1.091 192 T CB -0.610 68.220 68.868 -0.064 0.000 0.935 192 T HN -0.082 nan 8.240 nan 0.000 0.488 193 M N 1.465 121.012 119.600 -0.088 0.000 2.238 193 M HA 0.476 4.956 4.480 0.000 0.000 0.347 193 M C 1.769 178.047 176.300 -0.037 0.000 1.173 193 M CA -0.202 55.047 55.300 -0.084 0.000 1.147 193 M CB 0.878 33.383 32.600 -0.157 0.000 1.547 193 M HN 0.233 nan 8.290 nan 0.000 0.455 194 A N 3.822 126.643 122.820 0.002 0.000 1.933 194 A HA 0.045 4.366 4.320 0.000 0.000 0.218 194 A C 0.869 178.469 177.584 0.026 0.000 1.175 194 A CA 1.250 53.331 52.037 0.073 0.000 0.628 194 A CB 0.011 19.139 19.000 0.213 0.000 0.814 194 A HN 0.742 nan 8.150 nan 0.000 0.444 195 L N 0.083 121.244 121.223 -0.104 0.000 2.568 195 L HA 0.397 4.737 4.340 0.000 0.000 0.262 195 L C -2.936 173.866 176.870 -0.114 0.000 0.980 195 L CA -2.082 52.693 54.840 -0.108 0.000 0.882 195 L CB 2.134 44.040 42.059 -0.255 0.000 1.198 195 L HN -0.063 nan 8.230 nan 0.000 0.425 196 P HA 0.125 nan 4.420 nan 0.000 0.266 196 P C -2.469 174.872 177.300 0.069 0.000 1.195 196 P CA -0.692 62.357 63.100 -0.085 0.000 0.768 196 P CB -0.050 31.633 31.700 -0.027 0.000 0.838 197 P HA -0.126 nan 4.420 nan 0.000 0.256 197 P C 0.355 177.898 177.300 0.405 0.000 1.173 197 P CA 0.402 63.612 63.100 0.182 0.000 0.768 197 P CB 0.166 31.978 31.700 0.186 0.000 0.758 198 C N 2.973 122.435 119.300 0.269 0.000 2.453 198 C HA -0.103 4.357 4.460 0.000 0.000 0.277 198 C C 1.449 176.550 174.990 0.185 0.000 1.262 198 C CA 0.809 59.919 59.018 0.153 0.000 1.718 198 C CB -1.774 25.921 27.740 -0.074 0.000 2.031 198 C HN 0.637 nan 8.230 nan 0.000 0.480 199 H N 0.601 119.986 119.070 0.525 0.000 2.982 199 H HA 0.125 4.681 4.556 0.001 0.000 0.261 199 H C 1.293 176.951 175.328 0.551 0.000 1.603 199 H CA -0.199 56.100 56.048 0.420 0.000 1.398 199 H CB 0.177 30.144 29.762 0.342 0.000 1.693 199 H HN 0.314 nan 8.280 nan 0.000 0.535 200 T N 1.645 116.518 114.554 0.532 0.000 2.720 200 T HA -0.114 4.236 4.350 0.000 0.000 0.268 200 T C 0.681 175.650 174.700 0.448 0.000 1.037 200 T CA 0.931 63.342 62.100 0.518 0.000 1.144 200 T CB 0.223 69.298 68.868 0.346 0.000 0.864 200 T HN 0.397 nan 8.240 nan 0.000 0.444 201 L N -0.008 121.443 121.223 0.381 0.000 2.710 201 L HA 0.554 4.895 4.340 0.000 0.000 0.260 201 L C -2.169 174.840 176.870 0.233 0.000 0.993 201 L CA -1.362 53.609 54.840 0.219 0.000 0.877 201 L CB 1.760 43.878 42.059 0.098 0.000 1.461 201 L HN 0.341 nan 8.230 nan 0.000 0.413 202 Y N 0.719 121.024 120.300 0.008 0.000 2.571 202 Y HA 0.705 5.255 4.550 0.001 0.000 0.341 202 Y C -1.393 174.405 175.900 -0.170 0.000 1.076 202 Y CA -0.820 57.216 58.100 -0.107 0.000 1.029 202 Y CB 1.446 39.808 38.460 -0.163 0.000 1.308 202 Y HN 0.737 nan 8.280 nan 0.000 0.461 203 Q N 2.277 122.049 119.800 -0.047 0.000 2.347 203 Q HA 0.558 4.898 4.340 0.000 0.000 0.271 203 Q C -2.060 173.877 176.000 -0.106 0.000 1.064 203 Q CA -0.754 55.011 55.803 -0.064 0.000 0.800 203 Q CB 1.956 30.696 28.738 0.004 0.000 1.304 203 Q HN 0.743 nan 8.270 nan 0.000 0.438 204 F N 1.992 122.031 119.950 0.148 0.000 2.408 204 F HA 0.531 5.058 4.527 0.000 0.000 0.325 204 F C -0.576 175.350 175.800 0.211 0.000 1.082 204 F CA -0.348 57.748 58.000 0.159 0.000 1.032 204 F CB 1.086 40.148 39.000 0.103 0.000 1.259 204 F HN 0.504 nan 8.300 nan 0.000 0.503 205 Y N 0.745 121.193 120.300 0.247 0.000 2.333 205 Y HA 0.563 5.114 4.550 0.000 0.000 0.319 205 Y C -2.048 173.927 175.900 0.125 0.000 1.200 205 Y CA -1.105 57.086 58.100 0.152 0.000 1.084 205 Y CB 0.989 39.514 38.460 0.108 0.000 1.268 205 Y HN 0.333 nan 8.280 nan 0.000 0.422 206 V N 6.829 126.573 119.914 -0.284 0.000 2.398 206 V HA 0.524 4.645 4.120 0.000 0.000 0.286 206 V C -0.616 175.264 176.094 -0.357 0.000 1.026 206 V CA -0.695 61.452 62.300 -0.254 0.000 0.868 206 V CB 1.519 33.172 31.823 -0.283 0.000 0.982 206 V HN 0.819 nan 8.190 nan 0.000 0.443 207 N N 3.183 121.808 118.700 -0.125 0.000 2.406 207 N HA 0.196 4.936 4.740 0.000 0.000 0.283 207 N C -0.969 174.589 175.510 0.081 0.000 1.074 207 N CA -0.306 52.766 53.050 0.036 0.000 0.916 207 N CB 2.101 40.634 38.487 0.076 0.000 1.639 207 N HN 0.804 nan 8.380 nan 0.000 0.485 208 D N 2.463 122.924 120.400 0.103 0.000 3.041 208 D HA -0.165 4.476 4.640 0.000 0.000 0.220 208 D C 0.799 177.121 176.300 0.037 0.000 1.157 208 D CA 1.566 55.610 54.000 0.073 0.000 0.876 208 D CB -1.365 39.478 40.800 0.072 0.000 1.107 208 D HN 1.061 nan 8.370 nan 0.000 0.422 209 G N -0.507 108.294 108.800 0.003 0.000 2.159 209 G HA2 -0.324 3.636 3.960 0.000 0.000 0.256 209 G HA3 -0.324 3.636 3.960 0.000 0.000 0.256 209 G C 0.116 175.009 174.900 -0.011 0.000 0.977 209 G CA 0.686 45.772 45.100 -0.024 0.000 0.652 209 G HN 0.392 nan 8.290 nan 0.000 0.531 210 K N -0.156 120.252 120.400 0.013 0.000 2.182 210 K HA 0.696 5.017 4.320 0.000 0.000 0.262 210 K C -0.717 175.912 176.600 0.049 0.000 0.957 210 K CA -1.053 55.255 56.287 0.036 0.000 0.842 210 K CB 2.726 35.266 32.500 0.066 0.000 1.099 210 K HN 0.204 nan 8.250 nan 0.000 0.438 211 L N 1.166 122.423 121.223 0.056 0.000 2.282 211 L HA 0.339 4.679 4.340 0.000 0.000 0.288 211 L C -0.574 176.397 176.870 0.169 0.000 1.033 211 L CA 0.241 55.143 54.840 0.104 0.000 0.807 211 L CB 1.592 43.697 42.059 0.077 0.000 1.209 211 L HN 0.567 nan 8.230 nan 0.000 0.423 212 S N 4.795 120.649 115.700 0.257 0.000 2.648 212 S HA 0.779 5.249 4.470 0.000 0.000 0.305 212 S C -1.208 173.542 174.600 0.251 0.000 1.094 212 S CA -0.623 57.723 58.200 0.244 0.000 0.983 212 S CB 1.739 65.088 63.200 0.249 0.000 1.101 212 S HN 0.693 nan 8.310 nan 0.000 0.514 213 L N 2.025 123.351 121.223 0.173 0.000 2.464 213 L HA 0.540 4.880 4.340 0.000 0.000 0.266 213 L C -1.247 175.658 176.870 0.058 0.000 0.965 213 L CA -0.345 54.531 54.840 0.060 0.000 0.833 213 L CB 1.937 44.007 42.059 0.017 0.000 1.296 213 L HN 0.691 nan 8.230 nan 0.000 0.405 214 Q N 4.525 124.309 119.800 -0.027 0.000 2.337 214 Q HA 0.533 4.873 4.340 0.000 0.000 0.266 214 Q C -2.010 173.968 176.000 -0.037 0.000 1.023 214 Q CA -0.662 55.094 55.803 -0.077 0.000 0.829 214 Q CB 2.309 30.998 28.738 -0.083 0.000 1.306 214 Q HN 0.696 nan 8.270 nan 0.000 0.449 215 L N 4.868 126.030 121.223 -0.102 0.000 2.341 215 L HA 0.455 4.796 4.340 0.000 0.000 0.278 215 L C -1.778 175.058 176.870 -0.056 0.000 1.005 215 L CA -0.808 53.973 54.840 -0.098 0.000 0.818 215 L CB 1.355 43.229 42.059 -0.308 0.000 1.259 215 L HN 0.850 nan 8.230 nan 0.000 0.418 216 Y N 4.466 124.742 120.300 -0.040 0.000 2.417 216 Y HA 0.275 4.826 4.550 0.000 0.000 0.336 216 Y C -0.096 175.837 175.900 0.054 0.000 0.961 216 Y CA -0.230 57.858 58.100 -0.021 0.000 1.215 216 Y CB 0.965 39.416 38.460 -0.015 0.000 1.120 216 Y HN 0.590 nan 8.280 nan 0.000 0.499 217 Q N 6.485 126.060 119.800 -0.374 0.000 2.368 217 Q HA 0.241 4.581 4.340 0.000 0.000 0.256 217 Q C 0.968 176.854 176.000 -0.190 0.000 0.980 217 Q CA -0.623 55.139 55.803 -0.069 0.000 0.887 217 Q CB 0.808 29.608 28.738 0.104 0.000 1.221 217 Q HN 0.957 nan 8.270 nan 0.000 0.458 218 R N 1.437 121.952 120.500 0.026 0.000 2.120 218 R HA 0.030 4.370 4.340 0.000 0.000 0.234 218 R C 0.395 176.806 176.300 0.184 0.000 1.123 218 R CA 0.863 57.035 56.100 0.120 0.000 0.975 218 R CB 0.149 30.563 30.300 0.190 0.000 0.866 218 R HN 0.303 nan 8.270 nan 0.000 0.446 219 S N -0.809 115.021 115.700 0.217 0.000 2.536 219 S HA 0.710 5.180 4.470 0.000 0.000 0.271 219 S C -1.796 172.950 174.600 0.244 0.000 1.134 219 S CA -0.333 58.026 58.200 0.265 0.000 0.897 219 S CB 2.069 65.451 63.200 0.304 0.000 1.094 219 S HN 0.474 nan 8.310 nan 0.000 0.473 220 A N 2.686 125.566 122.820 0.099 0.000 2.455 220 A HA 0.612 4.932 4.320 0.000 0.000 0.300 220 A C -1.501 175.796 177.584 -0.479 0.000 1.040 220 A CA -0.610 51.428 52.037 0.002 0.000 0.697 220 A CB 1.563 20.675 19.000 0.187 0.000 1.265 220 A HN 0.719 nan 8.150 nan 0.000 0.407 221 D N 3.359 123.670 120.400 -0.149 0.000 2.396 221 D HA 0.225 4.865 4.640 0.000 0.000 0.225 221 D C 1.065 177.410 176.300 0.074 0.000 1.121 221 D CA -0.475 53.489 54.000 -0.060 0.000 0.853 221 D CB 0.439 41.431 40.800 0.319 0.000 1.043 221 D HN 0.313 nan 8.370 nan 0.000 0.500 222 I N 3.785 124.342 120.570 -0.021 0.000 2.118 222 I HA -0.273 3.898 4.170 0.000 0.000 0.241 222 I C 2.017 178.332 176.117 0.329 0.000 1.070 222 I CA 1.085 62.423 61.300 0.064 0.000 1.327 222 I CB -1.149 36.808 38.000 -0.071 0.000 1.034 222 I HN 0.410 nan 8.210 nan 0.000 0.405 223 F N 1.369 121.464 119.950 0.242 0.000 2.039 223 F HA -0.139 4.388 4.527 0.000 0.000 0.294 223 F C 2.448 178.383 175.800 0.224 0.000 1.130 223 F CA 1.707 59.860 58.000 0.255 0.000 1.189 223 F CB -0.374 38.750 39.000 0.206 0.000 0.983 223 F HN -0.136 nan 8.300 nan 0.000 0.471 224 L N -1.076 120.311 121.223 0.273 0.000 2.209 224 L HA 0.064 4.404 4.340 0.000 0.000 0.207 224 L C 2.543 179.597 176.870 0.307 0.000 1.094 224 L CA 1.043 56.003 54.840 0.200 0.000 0.790 224 L CB -1.323 40.896 42.059 0.267 0.000 0.932 224 L HN 0.330 nan 8.230 nan 0.000 0.447 225 G N -0.314 108.682 108.800 0.325 0.000 2.447 225 G HA2 -0.087 3.873 3.960 0.000 0.000 0.211 225 G HA3 -0.087 3.873 3.960 0.000 0.000 0.211 225 G C 1.562 176.716 174.900 0.424 0.000 1.184 225 G CA 0.462 45.784 45.100 0.370 0.000 0.813 225 G HN 0.066 nan 8.290 nan 0.000 0.540 226 V N 2.269 122.413 119.914 0.382 0.000 2.317 226 V HA -0.157 3.963 4.120 0.000 0.000 0.251 226 V C 0.297 176.564 176.094 0.288 0.000 1.065 226 V CA 2.372 64.935 62.300 0.440 0.000 1.049 226 V CB -1.246 30.866 31.823 0.482 0.000 0.651 226 V HN 0.275 nan 8.190 nan 0.000 0.450 227 P HA -0.139 nan 4.420 nan 0.000 0.215 227 P C 1.588 178.797 177.300 -0.151 0.000 1.153 227 P CA 1.613 64.570 63.100 -0.237 0.000 0.853 227 P CB -0.112 31.337 31.700 -0.417 0.000 0.788 228 F N -0.304 119.669 119.950 0.039 0.000 2.084 228 F HA -0.135 4.393 4.527 0.001 0.000 0.296 228 F C 2.166 178.027 175.800 0.101 0.000 1.111 228 F CA 1.568 59.611 58.000 0.072 0.000 1.224 228 F CB -1.575 37.490 39.000 0.109 0.000 0.991 228 F HN -0.098 nan 8.300 nan 0.000 0.471 229 N N 0.685 119.622 118.700 0.396 0.000 2.096 229 N HA -0.252 4.488 4.740 0.000 0.000 0.195 229 N C 1.830 177.452 175.510 0.186 0.000 1.017 229 N CA 1.739 54.978 53.050 0.315 0.000 0.870 229 N CB -0.411 38.358 38.487 0.470 0.000 1.024 229 N HN 0.227 nan 8.380 nan 0.000 0.434 230 I N 0.804 121.487 120.570 0.189 0.000 2.226 230 I HA -0.235 3.936 4.170 0.000 0.000 0.245 230 I C 2.502 178.455 176.117 -0.273 0.000 1.100 230 I CA 0.863 62.183 61.300 0.033 0.000 1.374 230 I CB -0.411 37.611 38.000 0.036 0.000 1.057 230 I HN 0.199 nan 8.210 nan 0.000 0.413 231 A N 0.403 123.135 122.820 -0.147 0.000 1.898 231 A HA -0.153 4.167 4.320 0.000 0.000 0.216 231 A C 2.503 180.093 177.584 0.010 0.000 1.181 231 A CA 1.949 53.953 52.037 -0.056 0.000 0.620 231 A CB -0.668 18.411 19.000 0.131 0.000 0.819 231 A HN 0.389 nan 8.150 nan 0.000 0.442 232 S N -0.898 114.781 115.700 -0.035 0.000 2.359 232 S HA -0.187 4.283 4.470 0.000 0.000 0.224 232 S C 1.827 176.183 174.600 -0.406 0.000 1.035 232 S CA 1.790 59.891 58.200 -0.165 0.000 1.018 232 S CB -0.624 62.465 63.200 -0.185 0.000 0.876 232 S HN 0.674 nan 8.310 nan 0.000 0.448 233 Y N 1.453 121.498 120.300 -0.424 0.000 2.286 233 Y HA 0.142 4.693 4.550 0.000 0.000 0.293 233 Y C 2.661 178.082 175.900 -0.799 0.000 1.124 233 Y CA 0.457 58.151 58.100 -0.676 0.000 1.178 233 Y CB -0.677 37.269 38.460 -0.857 0.000 1.010 233 Y HN 0.262 nan 8.280 nan 0.000 0.536 234 A N -0.195 122.123 122.820 -0.836 0.000 1.930 234 A HA -0.159 4.162 4.320 0.000 0.000 0.217 234 A C 2.122 179.730 177.584 0.039 0.000 1.175 234 A CA 1.488 53.202 52.037 -0.537 0.000 0.627 234 A CB -0.922 17.629 19.000 -0.749 0.000 0.815 234 A HN 0.422 nan 8.150 nan 0.000 0.443 235 L N -0.665 120.661 121.223 0.171 0.000 2.027 235 L HA -0.081 4.260 4.340 0.000 0.000 0.206 235 L C 2.204 179.153 176.870 0.131 0.000 1.074 235 L CA 2.051 57.087 54.840 0.328 0.000 0.745 235 L CB -0.684 41.519 42.059 0.240 0.000 0.898 235 L HN 0.341 nan 8.230 nan 0.000 0.433 236 L N -0.874 120.333 121.223 -0.026 0.000 2.083 236 L HA -0.168 4.172 4.340 0.000 0.000 0.209 236 L C 2.278 179.176 176.870 0.047 0.000 1.083 236 L CA 2.384 57.198 54.840 -0.044 0.000 0.752 236 L CB -1.097 40.846 42.059 -0.194 0.000 0.899 236 L HN 0.339 nan 8.230 nan 0.000 0.433 237 T N -1.207 113.379 114.554 0.053 0.000 2.720 237 T HA -0.211 4.139 4.350 0.000 0.000 0.268 237 T C 1.785 176.537 174.700 0.086 0.000 1.037 237 T CA 1.734 63.903 62.100 0.115 0.000 1.144 237 T CB -0.476 68.434 68.868 0.070 0.000 0.864 237 T HN 0.511 nan 8.240 nan 0.000 0.444 238 H N 0.620 119.733 119.070 0.071 0.000 2.357 238 H HA 0.068 4.624 4.556 0.000 0.000 0.301 238 H C 2.406 177.735 175.328 0.000 0.000 1.082 238 H CA 1.104 57.190 56.048 0.063 0.000 1.342 238 H CB -0.288 29.527 29.762 0.089 0.000 1.389 238 H HN 0.286 nan 8.280 nan 0.000 0.511 239 L N 0.134 121.399 121.223 0.070 0.000 2.046 239 L HA -0.158 4.182 4.340 0.000 0.000 0.208 239 L C 2.695 179.497 176.870 -0.114 0.000 1.077 239 L CA 0.780 55.554 54.840 -0.110 0.000 0.747 239 L CB -0.390 41.563 42.059 -0.175 0.000 0.896 239 L HN 0.072 nan 8.230 nan 0.000 0.432 240 V N 0.020 119.892 119.914 -0.069 0.000 2.358 240 V HA -0.236 3.884 4.120 0.000 0.000 0.246 240 V C 2.750 178.784 176.094 -0.100 0.000 1.047 240 V CA 1.666 63.887 62.300 -0.132 0.000 1.035 240 V CB -0.834 30.899 31.823 -0.149 0.000 0.658 240 V HN 0.462 nan 8.190 nan 0.000 0.452 241 A N -0.479 122.326 122.820 -0.025 0.000 1.933 241 A HA -0.300 4.020 4.320 0.000 0.000 0.218 241 A C 2.087 179.684 177.584 0.021 0.000 1.175 241 A CA 2.352 54.382 52.037 -0.012 0.000 0.628 241 A CB -0.789 18.209 19.000 -0.004 0.000 0.814 241 A HN 0.740 nan 8.150 nan 0.000 0.444 242 H N -0.062 118.969 119.070 -0.066 0.000 2.270 242 H HA -0.157 4.400 4.556 0.000 0.000 0.299 242 H C 2.069 177.384 175.328 -0.022 0.000 1.077 242 H CA 2.267 58.276 56.048 -0.064 0.000 1.294 242 H CB -0.228 29.431 29.762 -0.170 0.000 1.371 242 H HN 0.532 nan 8.280 nan 0.000 0.491 243 E N -0.014 120.145 120.200 -0.069 0.000 2.086 243 E HA -0.182 4.168 4.350 0.000 0.000 0.200 243 E C 1.815 178.361 176.600 -0.091 0.000 1.012 243 E CA 2.010 58.344 56.400 -0.109 0.000 0.812 243 E CB -0.823 28.743 29.700 -0.224 0.000 0.743 243 E HN 0.558 nan 8.360 nan 0.000 0.453 244 C N 0.083 119.317 119.300 -0.111 0.000 2.576 244 C HA 0.415 4.875 4.460 0.000 0.000 0.267 244 C C 1.551 176.485 174.990 -0.093 0.000 1.364 244 C CA 0.301 59.250 59.018 -0.115 0.000 1.723 244 C CB -1.328 26.326 27.740 -0.144 0.000 1.778 244 C HN 0.729 nan 8.230 nan 0.000 0.572 245 G N 1.003 109.761 108.800 -0.069 0.000 2.221 245 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 245 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 245 G C -0.201 174.673 174.900 -0.044 0.000 1.041 245 G CA 0.172 45.237 45.100 -0.057 0.000 0.807 245 G HN 0.543 nan 8.290 nan 0.000 0.502 246 L N -0.739 120.462 121.223 -0.036 0.000 2.304 246 L HA 0.638 4.978 4.340 0.000 0.000 0.268 246 L C 0.608 177.477 176.870 -0.002 0.000 1.010 246 L CA -1.279 53.542 54.840 -0.031 0.000 0.813 246 L CB 1.022 43.050 42.059 -0.051 0.000 1.315 246 L HN 0.022 nan 8.230 nan 0.000 0.445 247 E N 0.310 120.511 120.200 0.002 0.000 2.349 247 E HA 0.229 4.579 4.350 0.000 0.000 0.262 247 E C -0.922 175.676 176.600 -0.003 0.000 1.088 247 E CA -0.447 55.961 56.400 0.013 0.000 0.899 247 E CB 2.236 31.950 29.700 0.022 0.000 1.044 247 E HN 0.135 nan 8.360 nan 0.000 0.420 248 V N 1.675 121.572 119.914 -0.029 0.000 2.465 248 V HA 0.374 4.495 4.120 0.000 0.000 0.279 248 V C 0.726 176.812 176.094 -0.014 0.000 1.045 248 V CA 0.489 62.734 62.300 -0.091 0.000 0.938 248 V CB 1.238 32.864 31.823 -0.328 0.000 0.986 248 V HN 0.793 nan 8.190 nan 0.000 0.467 249 G N 4.713 113.530 108.800 0.029 0.000 2.992 249 G HA2 0.329 4.289 3.960 0.000 0.000 0.201 249 G HA3 0.329 4.289 3.960 0.000 0.000 0.201 249 G C -0.187 174.767 174.900 0.091 0.000 2.057 249 G CA -0.118 45.027 45.100 0.075 0.000 0.800 249 G HN 0.606 nan 8.290 nan 0.000 0.700 250 E N -1.020 119.249 120.200 0.116 0.000 2.277 250 E HA 0.498 4.849 4.350 0.000 0.000 0.266 250 E C -1.866 174.849 176.600 0.193 0.000 0.901 250 E CA -0.785 55.695 56.400 0.133 0.000 0.782 250 E CB 2.626 32.366 29.700 0.068 0.000 1.228 250 E HN 0.156 nan 8.360 nan 0.000 0.424 251 F N 3.604 123.611 119.950 0.095 0.000 2.402 251 F HA 0.483 5.010 4.527 0.000 0.000 0.355 251 F C -1.379 174.491 175.800 0.117 0.000 1.123 251 F CA -0.985 57.066 58.000 0.085 0.000 1.021 251 F CB 0.322 39.371 39.000 0.081 0.000 1.160 251 F HN 0.263 nan 8.300 nan 0.000 0.451 252 I N 6.322 126.589 120.570 -0.504 0.000 2.321 252 I HA 0.224 4.394 4.170 0.000 0.000 0.291 252 I C -0.450 175.221 176.117 -0.744 0.000 0.998 252 I CA -0.253 60.739 61.300 -0.513 0.000 1.227 252 I CB 1.101 38.942 38.000 -0.265 0.000 1.368 252 I HN 0.588 nan 8.210 nan 0.000 0.466 253 H N 5.022 123.628 119.070 -0.774 0.000 2.641 253 H HA 0.402 4.958 4.556 0.000 0.000 0.295 253 H C -0.792 174.198 175.328 -0.564 0.000 1.070 253 H CA -0.522 55.106 56.048 -0.699 0.000 1.257 253 H CB 0.681 30.147 29.762 -0.493 0.000 1.393 253 H HN 0.549 nan 8.280 nan 0.000 0.464 254 T N 5.836 120.186 114.554 -0.339 0.000 2.767 254 T HA 0.234 4.585 4.350 0.000 0.000 0.284 254 T C -0.578 173.763 174.700 -0.597 0.000 0.973 254 T CA -0.373 61.524 62.100 -0.338 0.000 0.996 254 T CB 0.384 69.166 68.868 -0.143 0.000 0.927 254 T HN 0.262 nan 8.240 nan 0.000 0.456 255 F N 0.529 120.317 119.950 -0.271 0.000 2.541 255 F HA 0.698 5.225 4.527 0.000 0.000 0.331 255 F C 1.218 176.787 175.800 -0.385 0.000 1.057 255 F CA -0.650 57.155 58.000 -0.325 0.000 0.975 255 F CB 1.435 40.305 39.000 -0.217 0.000 1.246 255 F HN 0.676 nan 8.300 nan 0.000 0.484 256 G N -0.447 108.313 108.800 -0.067 0.000 2.508 256 G HA2 0.051 4.012 3.960 0.000 0.000 0.217 256 G HA3 0.051 4.012 3.960 0.000 0.000 0.217 256 G C -0.857 174.213 174.900 0.283 0.000 2.004 256 G CA 0.019 45.139 45.100 0.033 0.000 0.750 256 G HN 0.499 nan 8.290 nan 0.000 0.730 257 D N 1.490 122.110 120.400 0.367 0.000 2.468 257 D HA 0.537 5.178 4.640 0.000 0.000 0.218 257 D C 0.226 176.652 176.300 0.209 0.000 1.155 257 D CA -0.332 53.870 54.000 0.338 0.000 0.924 257 D CB 0.421 41.407 40.800 0.311 0.000 1.029 257 D HN 0.352 nan 8.370 nan 0.000 0.515 258 A N 4.814 127.646 122.820 0.021 0.000 2.320 258 A HA 0.542 4.862 4.320 0.000 0.000 0.287 258 A C -0.276 177.218 177.584 -0.150 0.000 1.181 258 A CA -0.449 51.428 52.037 -0.268 0.000 0.831 258 A CB 0.297 18.939 19.000 -0.598 0.000 1.102 258 A HN 0.759 nan 8.150 nan 0.000 0.513 259 H N 0.676 119.636 119.070 -0.182 0.000 3.012 259 H HA 0.608 5.164 4.556 0.001 0.000 0.367 259 H C -2.100 173.127 175.328 -0.168 0.000 1.211 259 H CA -1.130 54.801 56.048 -0.194 0.000 1.139 259 H CB 1.207 30.814 29.762 -0.258 0.000 1.838 259 H HN 0.471 nan 8.280 nan 0.000 0.550 260 L N 2.939 124.167 121.223 0.008 0.000 2.298 260 L HA 0.270 4.610 4.340 0.000 0.000 0.284 260 L C -0.799 176.054 176.870 -0.029 0.000 1.013 260 L CA -0.906 53.944 54.840 0.017 0.000 0.824 260 L CB 0.814 42.854 42.059 -0.030 0.000 1.221 260 L HN 0.524 nan 8.230 nan 0.000 0.418 261 Y N 1.976 122.260 120.300 -0.026 0.000 2.480 261 Y HA -0.052 4.498 4.550 0.000 0.000 0.338 261 Y C 1.430 177.190 175.900 -0.233 0.000 1.220 261 Y CA 0.169 58.160 58.100 -0.182 0.000 1.430 261 Y CB 0.981 39.212 38.460 -0.383 0.000 1.311 261 Y HN 0.475 nan 8.280 nan 0.000 0.575 262 V N -0.041 119.888 119.914 0.025 0.000 2.594 262 V HA -0.302 3.818 4.120 0.000 0.000 0.253 262 V C 1.115 177.179 176.094 -0.049 0.000 1.069 262 V CA 2.130 64.429 62.300 -0.002 0.000 1.082 262 V CB -0.891 31.017 31.823 0.141 0.000 0.680 262 V HN 0.901 nan 8.190 nan 0.000 0.469 263 N N -0.718 117.937 118.700 -0.074 0.000 2.521 263 N HA -0.040 4.700 4.740 0.000 0.000 0.188 263 N C 1.292 176.860 175.510 0.097 0.000 1.146 263 N CA 1.033 54.075 53.050 -0.013 0.000 0.893 263 N CB -0.778 37.715 38.487 0.011 0.000 0.975 263 N HN 0.763 nan 8.380 nan 0.000 0.451 264 H N -0.613 118.394 119.070 -0.106 0.000 2.755 264 H HA 0.269 4.825 4.556 0.001 0.000 0.273 264 H C 1.303 176.418 175.328 -0.355 0.000 1.055 264 H CA -0.499 55.367 56.048 -0.304 0.000 1.191 264 H CB 0.631 30.232 29.762 -0.268 0.000 1.536 264 H HN 0.113 nan 8.280 nan 0.000 0.529 265 L N 0.705 121.850 121.223 -0.129 0.000 2.012 265 L HA -0.203 4.138 4.340 0.000 0.000 0.210 265 L C 1.750 178.530 176.870 -0.149 0.000 1.073 265 L CA 1.428 56.166 54.840 -0.170 0.000 0.748 265 L CB -0.285 41.658 42.059 -0.194 0.000 0.891 265 L HN 0.387 nan 8.230 nan 0.000 0.431 266 D N -0.265 120.061 120.400 -0.123 0.000 2.097 266 D HA -0.192 4.448 4.640 0.000 0.000 0.195 266 D C 2.267 178.497 176.300 -0.118 0.000 0.989 266 D CA 1.193 55.136 54.000 -0.095 0.000 0.827 266 D CB -0.115 40.647 40.800 -0.064 0.000 0.966 266 D HN 0.304 nan 8.370 nan 0.000 0.456 267 Q N 0.229 119.903 119.800 -0.210 0.000 2.096 267 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 267 Q C 2.128 178.013 176.000 -0.191 0.000 0.982 267 Q CA 0.654 56.297 55.803 -0.267 0.000 0.850 267 Q CB -0.214 28.159 28.738 -0.608 0.000 0.901 267 Q HN 0.239 nan 8.270 nan 0.000 0.422 268 I N 0.397 120.804 120.570 -0.272 0.000 2.439 268 I HA -0.194 3.976 4.170 0.000 0.000 0.251 268 I C 1.435 177.566 176.117 0.023 0.000 1.139 268 I CA 1.416 62.725 61.300 0.014 0.000 1.438 268 I CB -0.034 37.988 38.000 0.037 0.000 1.085 268 I HN 0.029 nan 8.210 nan 0.000 0.427 269 K N 0.044 120.421 120.400 -0.039 0.000 2.026 269 K HA -0.190 4.131 4.320 0.000 0.000 0.208 269 K C 2.170 178.766 176.600 -0.006 0.000 1.048 269 K CA 1.392 57.663 56.287 -0.028 0.000 0.929 269 K CB -0.292 32.181 32.500 -0.044 0.000 0.713 269 K HN 0.226 nan 8.250 nan 0.000 0.439 270 E N 1.129 121.328 120.200 -0.002 0.000 2.085 270 E HA -0.237 4.113 4.350 0.000 0.000 0.194 270 E C 2.071 178.682 176.600 0.018 0.000 0.994 270 E CA 1.327 57.734 56.400 0.011 0.000 0.801 270 E CB 0.076 29.787 29.700 0.018 0.000 0.743 270 E HN 0.251 nan 8.360 nan 0.000 0.453 271 Q N 0.144 119.980 119.800 0.061 0.000 2.077 271 Q HA -0.168 4.173 4.340 0.000 0.000 0.206 271 Q C 2.491 178.494 176.000 0.005 0.000 0.989 271 Q CA 1.299 57.144 55.803 0.070 0.000 0.853 271 Q CB -0.255 28.617 28.738 0.223 0.000 0.907 271 Q HN 0.374 nan 8.270 nan 0.000 0.418 272 L N 0.611 121.848 121.223 0.022 0.000 2.362 272 L HA -0.119 4.221 4.340 0.000 0.000 0.219 272 L C 2.286 179.145 176.870 -0.018 0.000 1.134 272 L CA 1.046 55.888 54.840 0.002 0.000 0.807 272 L CB -0.387 41.673 42.059 0.002 0.000 0.927 272 L HN 0.183 nan 8.230 nan 0.000 0.447 273 S N -1.022 114.664 115.700 -0.023 0.000 2.603 273 S HA 0.057 4.528 4.470 0.000 0.000 0.220 273 S C 0.933 175.511 174.600 -0.037 0.000 0.967 273 S CA -0.317 57.873 58.200 -0.016 0.000 0.920 273 S CB -0.065 63.135 63.200 0.000 0.000 0.773 273 S HN 0.325 nan 8.310 nan 0.000 0.529 274 R N 1.199 121.625 120.500 -0.122 0.000 2.500 274 R HA 0.492 4.833 4.340 0.000 0.000 0.277 274 R C -0.697 175.494 176.300 -0.182 0.000 1.026 274 R CA -0.247 55.682 56.100 -0.286 0.000 1.058 274 R CB 0.838 30.671 30.300 -0.779 0.000 1.078 274 R HN 0.104 nan 8.270 nan 0.000 0.509 275 T N 4.111 118.629 114.554 -0.060 0.000 2.758 275 T HA 0.268 4.619 4.350 0.000 0.000 0.285 275 T C -2.242 172.526 174.700 0.114 0.000 0.981 275 T CA -1.617 60.518 62.100 0.058 0.000 0.965 275 T CB 1.322 70.266 68.868 0.126 0.000 0.927 275 T HN 0.390 nan 8.240 nan 0.000 0.448 276 P HA 0.131 nan 4.420 nan 0.000 0.266 276 P C -0.196 177.191 177.300 0.145 0.000 1.195 276 P CA -0.215 62.951 63.100 0.111 0.000 0.768 276 P CB 0.912 32.666 31.700 0.090 0.000 0.838 277 R N 3.242 123.837 120.500 0.159 0.000 2.607 277 R HA 0.494 4.834 4.340 0.000 0.000 0.261 277 R C -1.906 174.446 176.300 0.086 0.000 1.051 277 R CA -2.063 54.103 56.100 0.110 0.000 1.110 277 R CB -0.289 30.059 30.300 0.080 0.000 1.158 277 R HN 0.412 nan 8.270 nan 0.000 0.543 278 P HA -0.031 nan 4.420 nan 0.000 0.266 278 P C -0.843 176.501 177.300 0.074 0.000 1.193 278 P CA 0.092 63.229 63.100 0.062 0.000 0.770 278 P CB 0.509 32.236 31.700 0.045 0.000 0.836 279 A N 4.893 127.762 122.820 0.081 0.000 2.351 279 A HA 0.524 4.845 4.320 0.000 0.000 0.257 279 A C -1.778 175.858 177.584 0.086 0.000 1.087 279 A CA -1.217 50.876 52.037 0.093 0.000 0.798 279 A CB -0.942 18.111 19.000 0.088 0.000 1.033 279 A HN 0.468 nan 8.150 nan 0.000 0.488 280 P HA 0.361 nan 4.420 nan 0.000 0.275 280 P C -0.389 176.924 177.300 0.021 0.000 1.266 280 P CA -0.037 63.092 63.100 0.048 0.000 0.793 280 P CB 0.707 32.416 31.700 0.015 0.000 1.074 281 T N 0.207 114.736 114.554 -0.043 0.000 2.907 281 T HA 0.491 4.841 4.350 0.000 0.000 0.292 281 T C -0.656 173.937 174.700 -0.178 0.000 1.043 281 T CA -0.341 61.733 62.100 -0.044 0.000 1.003 281 T CB 1.036 69.898 68.868 -0.011 0.000 1.084 281 T HN 0.219 nan 8.240 nan 0.000 0.483 282 L N 2.677 123.774 121.223 -0.210 0.000 2.317 282 L HA 0.718 5.058 4.340 0.000 0.000 0.281 282 L C -0.794 175.962 176.870 -0.191 0.000 1.024 282 L CA -0.344 54.273 54.840 -0.371 0.000 0.810 282 L CB 1.698 43.357 42.059 -0.667 0.000 1.240 282 L HN 0.462 nan 8.230 nan 0.000 0.427 283 Q N 3.421 123.127 119.800 -0.157 0.000 2.337 283 Q HA 0.720 5.061 4.340 0.000 0.000 0.270 283 Q C -1.753 174.198 176.000 -0.082 0.000 1.043 283 Q CA -0.170 55.586 55.803 -0.078 0.000 0.794 283 Q CB 1.984 30.692 28.738 -0.051 0.000 1.281 283 Q HN 0.634 nan 8.270 nan 0.000 0.446 284 L N 1.783 122.963 121.223 -0.072 0.000 2.341 284 L HA 0.576 4.917 4.340 0.000 0.000 0.267 284 L C 0.064 176.889 176.870 -0.074 0.000 1.009 284 L CA -1.334 53.440 54.840 -0.111 0.000 0.819 284 L CB 1.504 43.384 42.059 -0.298 0.000 1.323 284 L HN 0.572 nan 8.230 nan 0.000 0.425 285 N N 2.289 120.946 118.700 -0.072 0.000 2.414 285 N HA 0.003 4.743 4.740 0.000 0.000 0.268 285 N C -1.951 173.626 175.510 0.111 0.000 1.286 285 N CA -1.011 52.012 53.050 -0.045 0.000 0.896 285 N CB 1.190 39.545 38.487 -0.220 0.000 1.093 285 N HN 0.306 nan 8.380 nan 0.000 0.480 286 P HA 0.006 nan 4.420 nan 0.000 0.217 286 P C 0.200 177.704 177.300 0.339 0.000 1.151 286 P CA 1.063 64.326 63.100 0.271 0.000 0.828 286 P CB 0.437 32.241 31.700 0.173 0.000 0.788 287 D N -0.741 119.791 120.400 0.221 0.000 2.106 287 D HA -0.060 4.580 4.640 0.000 0.000 0.203 287 D C 0.926 177.423 176.300 0.328 0.000 0.977 287 D CA 0.933 55.065 54.000 0.219 0.000 0.844 287 D CB -0.422 40.440 40.800 0.102 0.000 1.002 287 D HN 0.037 nan 8.370 nan 0.000 0.461 288 K N 0.461 120.986 120.400 0.208 0.000 2.412 288 K HA 0.019 4.339 4.320 0.000 0.000 0.281 288 K C 0.134 177.031 176.600 0.495 0.000 1.027 288 K CA 0.344 56.766 56.287 0.224 0.000 0.989 288 K CB 0.344 32.778 32.500 -0.110 0.000 0.935 288 K HN 0.298 nan 8.250 nan 0.000 0.475 289 H N 1.055 120.358 119.070 0.388 0.000 3.266 289 H HA -0.020 4.536 4.556 0.000 0.000 0.246 289 H C -0.406 175.020 175.328 0.163 0.000 0.998 289 H CA -0.186 56.033 56.048 0.284 0.000 1.152 289 H CB 0.787 30.543 29.762 -0.010 0.000 1.466 289 H HN 0.632 nan 8.280 nan 0.000 0.481 290 D N 2.429 122.995 120.400 0.276 0.000 2.398 290 D HA 0.000 4.640 4.640 0.000 0.000 0.250 290 D C 1.487 177.852 176.300 0.109 0.000 1.287 290 D CA -0.276 53.795 54.000 0.119 0.000 0.992 290 D CB 0.050 40.944 40.800 0.157 0.000 1.071 290 D HN 0.353 nan 8.370 nan 0.000 0.514 291 I N 0.054 120.463 120.570 -0.269 0.000 2.657 291 I HA -0.169 4.001 4.170 0.000 0.000 0.261 291 I C 1.276 177.337 176.117 -0.093 0.000 1.212 291 I CA 1.014 61.995 61.300 -0.531 0.000 1.453 291 I CB -0.479 37.086 38.000 -0.726 0.000 1.092 291 I HN 0.078 nan 8.210 nan 0.000 0.452 292 F N 1.324 121.339 119.950 0.108 0.000 2.456 292 F HA -0.002 4.525 4.527 0.001 0.000 0.298 292 F C 1.781 177.665 175.800 0.140 0.000 1.104 292 F CA 0.722 58.807 58.000 0.143 0.000 1.435 292 F CB -0.617 38.434 39.000 0.086 0.000 1.078 292 F HN 0.186 nan 8.300 nan 0.000 0.546 293 D N -1.316 119.288 120.400 0.340 0.000 2.369 293 D HA 0.014 4.654 4.640 0.000 0.000 0.211 293 D C 0.563 177.044 176.300 0.302 0.000 1.077 293 D CA 0.078 54.210 54.000 0.220 0.000 0.842 293 D CB -0.018 40.887 40.800 0.176 0.000 0.947 293 D HN -0.018 nan 8.370 nan 0.000 0.509 294 F N 1.580 121.618 119.950 0.147 0.000 2.535 294 F HA 0.180 4.708 4.527 0.000 0.000 0.332 294 F C 1.034 176.944 175.800 0.184 0.000 1.208 294 F CA 0.174 58.248 58.000 0.123 0.000 1.330 294 F CB 0.497 39.541 39.000 0.073 0.000 1.167 294 F HN -0.208 nan 8.300 nan 0.000 0.597 295 D N 0.026 120.513 120.400 0.145 0.000 2.599 295 D HA 0.260 4.900 4.640 0.000 0.000 0.252 295 D C 0.763 177.088 176.300 0.041 0.000 1.232 295 D CA -0.480 53.603 54.000 0.139 0.000 0.819 295 D CB 1.118 41.984 40.800 0.110 0.000 1.401 295 D HN 0.212 nan 8.370 nan 0.000 0.429 296 M N 1.500 121.122 119.600 0.036 0.000 2.513 296 M HA -0.284 4.196 4.480 0.000 0.000 0.256 296 M C 1.807 178.087 176.300 -0.032 0.000 1.061 296 M CA 2.363 57.654 55.300 -0.014 0.000 1.065 296 M CB -1.902 30.699 32.600 0.001 0.000 1.279 296 M HN 0.697 nan 8.290 nan 0.000 0.453 297 K N -0.460 119.918 120.400 -0.036 0.000 2.281 297 K HA -0.167 4.153 4.320 0.000 0.000 0.203 297 K C 0.945 177.485 176.600 -0.099 0.000 1.046 297 K CA 1.730 57.984 56.287 -0.055 0.000 0.938 297 K CB -0.491 31.978 32.500 -0.051 0.000 0.737 297 K HN 0.362 nan 8.250 nan 0.000 0.458 298 D N 0.761 121.062 120.400 -0.164 0.000 2.363 298 D HA 0.081 4.721 4.640 0.000 0.000 0.220 298 D C 0.317 176.555 176.300 -0.103 0.000 0.994 298 D CA 0.694 54.517 54.000 -0.295 0.000 0.890 298 D CB 0.096 40.397 40.800 -0.833 0.000 0.906 298 D HN 0.338 nan 8.370 nan 0.000 0.530 299 I N 1.517 122.068 120.570 -0.032 0.000 2.499 299 I HA 0.221 4.392 4.170 0.000 0.000 0.288 299 I C -0.458 175.658 176.117 -0.002 0.000 1.048 299 I CA -0.936 60.363 61.300 -0.002 0.000 1.062 299 I CB 1.933 39.939 38.000 0.011 0.000 1.238 299 I HN -0.315 nan 8.210 nan 0.000 0.426 300 K N 6.204 126.591 120.400 -0.022 0.000 2.468 300 K HA 0.547 4.867 4.320 0.000 0.000 0.252 300 K C -1.693 174.846 176.600 -0.103 0.000 0.932 300 K CA -0.893 55.386 56.287 -0.014 0.000 0.794 300 K CB 2.809 35.294 32.500 -0.026 0.000 1.241 300 K HN 0.455 nan 8.250 nan 0.000 0.428 301 L N 3.363 124.504 121.223 -0.136 0.000 2.265 301 L HA 0.416 4.756 4.340 0.000 0.000 0.288 301 L C -0.971 175.788 176.870 -0.185 0.000 1.058 301 L CA -0.491 54.132 54.840 -0.362 0.000 0.809 301 L CB 0.496 42.119 42.059 -0.726 0.000 1.179 301 L HN 0.655 nan 8.230 nan 0.000 0.429 302 L N 5.457 126.585 121.223 -0.159 0.000 2.331 302 L HA 0.517 4.858 4.340 0.000 0.000 0.275 302 L C 0.497 177.345 176.870 -0.038 0.000 1.022 302 L CA -0.945 53.852 54.840 -0.072 0.000 0.812 302 L CB 1.159 43.185 42.059 -0.055 0.000 1.257 302 L HN 0.673 nan 8.230 nan 0.000 0.435 303 N N 0.449 119.145 118.700 -0.007 0.000 2.741 303 N HA -0.287 4.453 4.740 0.000 0.000 0.250 303 N C -0.670 174.872 175.510 0.054 0.000 1.115 303 N CA 0.746 53.803 53.050 0.011 0.000 0.724 303 N CB -1.425 37.067 38.487 0.008 0.000 1.090 303 N HN 0.567 nan 8.380 nan 0.000 0.558 304 Y N 2.105 122.350 120.300 -0.092 0.000 2.585 304 Y HA 0.329 4.879 4.550 0.001 0.000 0.354 304 Y C -0.040 175.826 175.900 -0.057 0.000 1.024 304 Y CA -1.181 56.864 58.100 -0.091 0.000 1.321 304 Y CB 0.210 38.583 38.460 -0.144 0.000 1.151 304 Y HN 0.028 nan 8.280 nan 0.000 0.525 305 D N 9.169 129.384 120.400 -0.307 0.000 2.458 305 D HA 0.336 4.976 4.640 0.000 0.000 0.258 305 D C -2.829 173.229 176.300 -0.403 0.000 1.134 305 D CA -1.978 51.828 54.000 -0.323 0.000 0.915 305 D CB 1.040 41.745 40.800 -0.158 0.000 1.028 305 D HN 0.271 nan 8.370 nan 0.000 0.508 306 P HA 0.239 nan 4.420 nan 0.000 0.297 306 P C -0.684 176.541 177.300 -0.126 0.000 1.307 306 P CA -0.519 62.358 63.100 -0.372 0.000 0.773 306 P CB 1.077 32.442 31.700 -0.559 0.000 1.265 307 Y N -0.490 119.728 120.300 -0.136 0.000 2.392 307 Y HA 0.314 4.864 4.550 0.001 0.000 0.323 307 Y C -1.392 174.471 175.900 -0.061 0.000 1.291 307 Y CA -1.831 56.226 58.100 -0.072 0.000 1.345 307 Y CB -0.239 38.203 38.460 -0.029 0.000 1.320 307 Y HN 0.267 nan 8.280 nan 0.000 0.518 308 P HA 0.065 nan 4.420 nan 0.000 0.269 308 P C -1.200 176.154 177.300 0.089 0.000 1.217 308 P CA -0.186 62.963 63.100 0.081 0.000 0.783 308 P CB 0.435 32.180 31.700 0.074 0.000 0.898 309 A N 2.939 125.797 122.820 0.064 0.000 2.425 309 A HA 0.322 4.642 4.320 0.000 0.000 0.249 309 A C 0.436 178.070 177.584 0.084 0.000 1.084 309 A CA -0.366 51.709 52.037 0.063 0.000 0.781 309 A CB -0.534 18.501 19.000 0.058 0.000 1.019 309 A HN 0.462 nan 8.150 nan 0.000 0.490 310 I N 2.080 122.713 120.570 0.104 0.000 2.315 310 I HA 0.211 4.381 4.170 0.000 0.000 0.291 310 I C 0.314 176.549 176.117 0.198 0.000 1.006 310 I CA -0.633 60.772 61.300 0.174 0.000 1.265 310 I CB 1.411 39.590 38.000 0.298 0.000 1.387 310 I HN 0.640 nan 8.210 nan 0.000 0.475 311 K N 5.812 126.299 120.400 0.145 0.000 2.218 311 K HA 0.702 5.023 4.320 0.000 0.000 0.276 311 K C -0.892 175.785 176.600 0.128 0.000 1.022 311 K CA -0.109 56.252 56.287 0.123 0.000 0.946 311 K CB 1.145 33.690 32.500 0.076 0.000 1.000 311 K HN 0.720 nan 8.250 nan 0.000 0.468 312 A N 4.810 127.702 122.820 0.120 0.000 2.574 312 A HA 0.589 4.909 4.320 0.000 0.000 0.297 312 A C -2.839 174.776 177.584 0.052 0.000 1.062 312 A CA -1.591 50.468 52.037 0.036 0.000 0.686 312 A CB 1.280 20.251 19.000 -0.048 0.000 1.285 312 A HN 0.629 nan 8.150 nan 0.000 0.403 313 P HA 0.319 nan 4.420 nan 0.000 0.276 313 P C -0.430 176.994 177.300 0.206 0.000 1.230 313 P CA -0.190 62.989 63.100 0.131 0.000 0.776 313 P CB 0.917 32.695 31.700 0.129 0.000 0.888 314 V N 3.296 123.284 119.914 0.124 0.000 2.403 314 V HA 0.145 4.266 4.120 0.000 0.000 0.265 314 V C 1.014 177.133 176.094 0.041 0.000 1.034 314 V CA -0.201 62.164 62.300 0.109 0.000 1.036 314 V CB -0.563 31.295 31.823 0.058 0.000 1.032 314 V HN 0.669 nan 8.190 nan 0.000 0.478 315 A N 6.395 129.203 122.820 -0.020 0.000 2.541 315 A HA 0.500 4.820 4.320 0.000 0.000 0.293 315 A C -0.009 177.333 177.584 -0.403 0.000 1.307 315 A CA 0.202 52.023 52.037 -0.359 0.000 0.978 315 A CB -0.324 18.107 19.000 -0.948 0.000 1.111 315 A HN 0.674 nan 8.150 nan 0.000 0.535 316 V N 0.000 119.815 119.914 -0.165 0.000 2.409 316 V HA 0.000 4.120 4.120 0.000 0.000 0.244 316 V CA 0.000 62.257 62.300 -0.071 0.000 1.235 316 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556