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 1qh5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVEVLPALT DNYMYLVIDD ETKEAAIVDP VQPQKVVDAA RKHGVKLTTV DATA SEQUENCE LTTHHHWDHA GGNEKLVKLE SGLKVYGGDD RIGALTHKIT HLSTLQVGSL DATA SEQUENCE NVKCLATPCH TSGHICYFVS KPGGSEPPAV FTGDTLFVAG CGKFYEGTAD DATA SEQUENCE EMCKALLEVL GRLPPDTRVY CGHEYTINNL KFARHVEPGN AAIREKLAWA DATA SEQUENCE KEKYSIGEPT VPSTLAEEFT YNPFMRVREK TVQQHAGETD PVTTMRAVRR DATA SEQUENCE EKDQFKMPRD 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 2 K N 3.115 123.488 120.400 -0.046 0.000 2.371 2 K HA 0.823 5.143 4.320 0.000 0.000 0.251 2 K C -1.553 174.999 176.600 -0.080 0.000 0.934 2 K CA -0.935 55.322 56.287 -0.049 0.000 0.798 2 K CB 3.048 35.504 32.500 -0.073 0.000 1.204 2 K HN 0.446 nan 8.250 nan 0.000 0.427 3 V N 2.929 122.806 119.914 -0.062 0.000 2.444 3 V HA 0.243 4.363 4.120 0.000 0.000 0.294 3 V C -0.716 175.347 176.094 -0.051 0.000 1.022 3 V CA -0.887 61.347 62.300 -0.110 0.000 0.850 3 V CB 1.599 33.251 31.823 -0.285 0.000 0.992 3 V HN 0.662 nan 8.190 nan 0.000 0.426 4 E N 3.601 123.762 120.200 -0.065 0.000 2.156 4 E HA 0.427 4.777 4.350 0.000 0.000 0.279 4 E C -0.688 175.950 176.600 0.064 0.000 0.965 4 E CA -0.571 55.823 56.400 -0.010 0.000 0.789 4 E CB 2.383 32.030 29.700 -0.088 0.000 1.098 4 E HN 0.375 nan 8.360 nan 0.000 0.397 5 V N 4.541 124.517 119.914 0.104 0.000 2.432 5 V HA 0.196 4.316 4.120 0.000 0.000 0.271 5 V C 0.317 176.410 176.094 -0.003 0.000 1.046 5 V CA -0.362 61.972 62.300 0.057 0.000 0.945 5 V CB 0.284 32.148 31.823 0.068 0.000 0.992 5 V HN 0.451 nan 8.190 nan 0.000 0.471 6 L N 7.645 128.821 121.223 -0.078 0.000 2.337 6 L HA 0.420 4.760 4.340 0.000 0.000 0.269 6 L C -2.486 174.396 176.870 0.020 0.000 1.018 6 L CA -1.794 53.031 54.840 -0.025 0.000 0.876 6 L CB 1.598 43.617 42.059 -0.066 0.000 1.236 6 L HN 0.418 nan 8.230 nan 0.000 0.436 7 P HA 0.143 nan 4.420 nan 0.000 0.266 7 P C -0.626 176.644 177.300 -0.050 0.000 1.195 7 P CA 0.118 63.255 63.100 0.063 0.000 0.768 7 P CB 0.967 32.718 31.700 0.085 0.000 0.838 8 A N 2.631 125.374 122.820 -0.128 0.000 2.539 8 A HA 0.727 5.048 4.320 0.000 0.000 0.296 8 A C -0.278 177.230 177.584 -0.127 0.000 1.073 8 A CA -0.717 51.243 52.037 -0.128 0.000 0.700 8 A CB 0.461 19.358 19.000 -0.170 0.000 1.296 8 A HN 0.543 nan 8.150 nan 0.000 0.405 9 L N -0.755 120.425 121.223 -0.072 0.000 6.780 9 L HA -0.369 3.971 4.340 0.000 0.000 0.053 9 L C 1.697 178.556 176.870 -0.017 0.000 1.778 9 L CA 1.419 56.247 54.840 -0.019 0.000 1.657 9 L CB -1.645 40.413 42.059 -0.002 0.000 2.738 9 L HN 0.863 nan 8.230 nan 0.000 1.065 10 T N -0.985 113.574 114.554 0.007 0.000 2.939 10 T HA 0.002 4.353 4.350 0.000 0.000 0.254 10 T C 0.564 175.255 174.700 -0.015 0.000 1.041 10 T CA 1.577 63.688 62.100 0.018 0.000 1.142 10 T CB -0.209 68.695 68.868 0.060 0.000 0.874 10 T HN 0.802 nan 8.240 nan 0.000 0.452 11 D N -0.485 119.885 120.400 -0.049 0.000 2.783 11 D HA 0.156 4.796 4.640 0.000 0.000 0.306 11 D C -0.562 175.534 176.300 -0.340 0.000 1.633 11 D CA -0.564 53.348 54.000 -0.146 0.000 0.796 11 D CB -1.148 39.655 40.800 0.004 0.000 1.230 11 D HN 0.060 nan 8.370 nan 0.000 0.441 12 N N -0.167 118.297 118.700 -0.395 0.000 2.495 12 N HA 0.501 5.242 4.740 0.000 0.000 0.280 12 N C -1.379 173.763 175.510 -0.614 0.000 1.168 12 N CA -0.158 52.540 53.050 -0.586 0.000 0.978 12 N CB 0.752 38.945 38.487 -0.491 0.000 1.191 12 N HN -0.004 nan 8.380 nan 0.000 0.497 13 Y N 0.615 120.739 120.300 -0.293 0.000 2.361 13 Y HA 0.459 5.009 4.550 0.000 0.000 0.337 13 Y C -0.263 175.335 175.900 -0.504 0.000 0.965 13 Y CA -0.655 57.225 58.100 -0.367 0.000 1.091 13 Y CB 1.040 39.296 38.460 -0.339 0.000 1.182 13 Y HN 0.240 nan 8.280 nan 0.000 0.450 14 M N 3.242 122.627 119.600 -0.359 0.000 2.598 14 M HA 0.557 5.037 4.480 0.000 0.000 0.317 14 M C -1.606 174.333 176.300 -0.602 0.000 1.201 14 M CA -0.822 54.265 55.300 -0.355 0.000 0.971 14 M CB 1.776 34.254 32.600 -0.203 0.000 1.657 14 M HN 0.493 nan 8.290 nan 0.000 0.470 15 Y N 1.291 121.559 120.300 -0.053 0.000 2.346 15 Y HA 0.491 5.041 4.550 0.000 0.000 0.332 15 Y C -0.980 174.777 175.900 -0.239 0.000 0.985 15 Y CA -0.928 57.093 58.100 -0.131 0.000 1.112 15 Y CB 1.439 39.815 38.460 -0.141 0.000 1.170 15 Y HN 0.473 nan 8.280 nan 0.000 0.447 16 L N 4.993 126.176 121.223 -0.067 0.000 2.261 16 L HA 0.607 4.947 4.340 0.000 0.000 0.289 16 L C -1.026 175.740 176.870 -0.173 0.000 1.059 16 L CA -0.424 54.336 54.840 -0.133 0.000 0.816 16 L CB 0.508 42.496 42.059 -0.117 0.000 1.191 16 L HN 0.448 nan 8.230 nan 0.000 0.431 17 V N 7.281 127.064 119.914 -0.219 0.000 2.333 17 V HA 0.403 4.523 4.120 0.000 0.000 0.274 17 V C 0.305 176.298 176.094 -0.167 0.000 1.028 17 V CA -0.390 61.779 62.300 -0.218 0.000 0.851 17 V CB 0.913 32.545 31.823 -0.319 0.000 1.000 17 V HN 0.578 nan 8.190 nan 0.000 0.456 18 I N 3.579 124.063 120.570 -0.143 0.000 2.392 18 I HA 0.357 4.527 4.170 0.000 0.000 0.295 18 I C -0.161 175.905 176.117 -0.086 0.000 0.985 18 I CA -0.434 60.796 61.300 -0.117 0.000 1.221 18 I CB 1.826 39.745 38.000 -0.135 0.000 1.366 18 I HN 0.539 nan 8.210 nan 0.000 0.467 19 D N 4.905 125.262 120.400 -0.071 0.000 2.316 19 D HA 0.074 4.714 4.640 0.000 0.000 0.245 19 D C 0.675 176.951 176.300 -0.039 0.000 1.171 19 D CA -0.050 53.918 54.000 -0.054 0.000 0.856 19 D CB 0.937 41.707 40.800 -0.051 0.000 1.090 19 D HN 0.375 nan 8.370 nan 0.000 0.476 20 D N 3.037 123.418 120.400 -0.032 0.000 2.178 20 D HA -0.140 4.500 4.640 0.000 0.000 0.201 20 D C 1.177 177.468 176.300 -0.015 0.000 0.980 20 D CA 0.977 54.965 54.000 -0.019 0.000 0.842 20 D CB 0.354 41.146 40.800 -0.014 0.000 0.948 20 D HN 0.648 nan 8.370 nan 0.000 0.472 21 E N -0.504 119.686 120.200 -0.017 0.000 2.107 21 E HA -0.095 4.255 4.350 0.000 0.000 0.191 21 E C 1.912 178.504 176.600 -0.013 0.000 0.982 21 E CA 1.452 57.844 56.400 -0.014 0.000 0.809 21 E CB 0.241 29.932 29.700 -0.015 0.000 0.756 21 E HN 0.314 nan 8.360 nan 0.000 0.459 22 T N -3.270 111.273 114.554 -0.017 0.000 2.971 22 T HA 0.186 4.536 4.350 0.000 0.000 0.252 22 T C 0.633 175.323 174.700 -0.016 0.000 1.022 22 T CA -0.281 61.810 62.100 -0.016 0.000 0.980 22 T CB 0.353 69.209 68.868 -0.020 0.000 1.044 22 T HN -0.051 nan 8.240 nan 0.000 0.501 23 K N 1.068 121.457 120.400 -0.019 0.000 3.281 23 K HA -0.138 4.182 4.320 0.000 0.000 0.295 23 K C -0.663 175.922 176.600 -0.025 0.000 1.233 23 K CA 0.642 56.919 56.287 -0.018 0.000 0.866 23 K CB -1.719 30.778 32.500 -0.005 0.000 1.265 23 K HN 0.662 nan 8.250 nan 0.000 0.482 24 E N 0.002 120.182 120.200 -0.034 0.000 2.313 24 E HA 0.559 4.909 4.350 0.000 0.000 0.272 24 E C -0.109 176.455 176.600 -0.060 0.000 1.038 24 E CA -0.160 56.215 56.400 -0.041 0.000 0.863 24 E CB 1.291 30.967 29.700 -0.040 0.000 1.060 24 E HN 0.356 nan 8.360 nan 0.000 0.402 25 A N 1.164 123.943 122.820 -0.068 0.000 2.556 25 A HA 0.804 5.124 4.320 0.000 0.000 0.294 25 A C -1.382 176.136 177.584 -0.111 0.000 1.091 25 A CA -0.495 51.486 52.037 -0.095 0.000 0.704 25 A CB 1.771 20.717 19.000 -0.089 0.000 1.300 25 A HN 0.594 nan 8.150 nan 0.000 0.406 26 A N 0.151 122.879 122.820 -0.153 0.000 2.384 26 A HA 0.833 5.153 4.320 0.000 0.000 0.312 26 A C -1.126 176.335 177.584 -0.204 0.000 1.113 26 A CA -0.432 51.493 52.037 -0.186 0.000 0.779 26 A CB 1.067 19.918 19.000 -0.248 0.000 1.307 26 A HN 1.608 nan 8.150 nan 0.000 0.436 27 I N 1.205 121.658 120.570 -0.194 0.000 2.466 27 I HA 0.532 4.702 4.170 0.000 0.000 0.289 27 I C -1.029 174.963 176.117 -0.208 0.000 1.026 27 I CA -0.486 60.706 61.300 -0.181 0.000 1.078 27 I CB 1.979 39.904 38.000 -0.125 0.000 1.249 27 I HN 0.332 nan 8.210 nan 0.000 0.429 28 V N 7.144 126.933 119.914 -0.208 0.000 2.407 28 V HA 0.365 4.486 4.120 0.000 0.000 0.278 28 V C -0.589 175.484 176.094 -0.036 0.000 1.037 28 V CA -0.496 61.714 62.300 -0.149 0.000 0.900 28 V CB 0.959 32.700 31.823 -0.136 0.000 0.983 28 V HN 0.847 nan 8.190 nan 0.000 0.459 29 D N 4.682 125.073 120.400 -0.015 0.000 2.812 29 D HA -0.112 4.528 4.640 0.000 0.000 0.237 29 D C -2.021 174.214 176.300 -0.109 0.000 1.162 29 D CA 0.379 54.372 54.000 -0.012 0.000 0.740 29 D CB -0.471 40.397 40.800 0.114 0.000 1.000 29 D HN 0.536 nan 8.370 nan 0.000 0.416 30 P HA 0.054 nan 4.420 nan 0.000 0.220 30 P C 1.139 178.330 177.300 -0.180 0.000 1.806 30 P CA -0.263 62.754 63.100 -0.138 0.000 0.976 30 P CB 0.683 32.320 31.700 -0.106 0.000 1.952 31 V N 1.308 121.070 119.914 -0.253 0.000 2.759 31 V HA -0.121 3.999 4.120 0.000 0.000 0.256 31 V C 1.017 176.949 176.094 -0.269 0.000 1.080 31 V CA 1.755 63.834 62.300 -0.368 0.000 1.101 31 V CB -0.374 31.136 31.823 -0.522 0.000 0.698 31 V HN 0.340 nan 8.190 nan 0.000 0.477 32 Q N -0.045 119.648 119.800 -0.180 0.000 2.607 32 Q HA 0.271 4.611 4.340 0.000 0.000 0.247 32 Q C -1.971 173.979 176.000 -0.084 0.000 1.033 32 Q CA -1.720 54.017 55.803 -0.109 0.000 0.769 32 Q CB 1.630 30.316 28.738 -0.087 0.000 1.169 32 Q HN 0.345 nan 8.270 nan 0.000 0.508 33 P HA -0.203 nan 4.420 nan 0.000 0.218 33 P C 1.231 178.508 177.300 -0.039 0.000 1.148 33 P CA 1.040 64.106 63.100 -0.056 0.000 0.822 33 P CB 0.458 32.131 31.700 -0.046 0.000 0.784 34 Q N 0.104 119.887 119.800 -0.029 0.000 2.167 34 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 34 Q C 1.901 177.888 176.000 -0.021 0.000 0.970 34 Q CA 1.390 57.181 55.803 -0.020 0.000 0.855 34 Q CB -0.330 28.401 28.738 -0.013 0.000 0.911 34 Q HN 0.345 nan 8.270 nan 0.000 0.438 35 K N -0.492 119.891 120.400 -0.028 0.000 2.148 35 K HA -0.067 4.253 4.320 0.000 0.000 0.204 35 K C 2.116 178.701 176.600 -0.025 0.000 1.050 35 K CA 1.087 57.359 56.287 -0.025 0.000 0.942 35 K CB 0.042 32.523 32.500 -0.032 0.000 0.724 35 K HN -0.007 nan 8.250 nan 0.000 0.446 36 V N 1.033 120.924 119.914 -0.037 0.000 2.270 36 V HA -0.219 3.901 4.120 0.000 0.000 0.245 36 V C 2.269 178.350 176.094 -0.023 0.000 1.043 36 V CA 1.510 63.787 62.300 -0.039 0.000 1.014 36 V CB -0.328 31.461 31.823 -0.056 0.000 0.645 36 V HN 0.066 nan 8.190 nan 0.000 0.447 37 V N 0.265 120.166 119.914 -0.022 0.000 2.343 37 V HA -0.254 3.866 4.120 0.000 0.000 0.247 37 V C 2.287 178.378 176.094 -0.005 0.000 1.051 37 V CA 2.145 64.437 62.300 -0.013 0.000 1.036 37 V CB -0.781 31.033 31.823 -0.014 0.000 0.654 37 V HN 0.539 nan 8.190 nan 0.000 0.451 38 D N 0.712 121.109 120.400 -0.005 0.000 2.104 38 D HA -0.159 4.482 4.640 0.000 0.000 0.194 38 D C 2.228 178.534 176.300 0.010 0.000 0.994 38 D CA 1.818 55.816 54.000 -0.003 0.000 0.830 38 D CB -0.443 40.354 40.800 -0.006 0.000 0.959 38 D HN 0.443 nan 8.370 nan 0.000 0.452 39 A N 0.743 123.579 122.820 0.026 0.000 1.933 39 A HA -0.008 4.312 4.320 0.000 0.000 0.218 39 A C 2.275 179.936 177.584 0.129 0.000 1.175 39 A CA 2.119 54.206 52.037 0.083 0.000 0.628 39 A CB -0.655 18.392 19.000 0.078 0.000 0.814 39 A HN 0.238 nan 8.150 nan 0.000 0.444 40 A N -0.246 122.612 122.820 0.063 0.000 1.930 40 A HA -0.117 4.203 4.320 0.000 0.000 0.217 40 A C 2.228 179.843 177.584 0.052 0.000 1.175 40 A CA 1.457 53.527 52.037 0.055 0.000 0.627 40 A CB -0.386 18.620 19.000 0.011 0.000 0.815 40 A HN 0.538 nan 8.150 nan 0.000 0.443 41 R N -0.495 120.020 120.500 0.025 0.000 2.092 41 R HA -0.071 4.269 4.340 0.000 0.000 0.231 41 R C 2.304 178.598 176.300 -0.010 0.000 1.119 41 R CA 1.458 57.562 56.100 0.006 0.000 0.970 41 R CB -0.225 30.072 30.300 -0.004 0.000 0.864 41 R HN 0.599 nan 8.270 nan 0.000 0.440 42 K N 0.161 120.543 120.400 -0.030 0.000 2.063 42 K HA -0.185 4.135 4.320 0.000 0.000 0.208 42 K C 1.054 177.537 176.600 -0.194 0.000 1.048 42 K CA 1.693 57.906 56.287 -0.123 0.000 0.928 42 K CB 0.003 32.394 32.500 -0.181 0.000 0.713 42 K HN 0.325 nan 8.250 nan 0.000 0.442 43 H N -1.342 117.721 119.070 -0.012 0.000 2.539 43 H HA 0.203 4.760 4.556 0.000 0.000 0.269 43 H C 0.541 175.862 175.328 -0.013 0.000 0.980 43 H CA 0.521 56.563 56.048 -0.011 0.000 1.152 43 H CB 0.791 30.544 29.762 -0.014 0.000 1.407 43 H HN 0.501 nan 8.280 nan 0.000 0.564 44 G N 1.387 110.227 108.800 0.066 0.000 2.356 44 G HA2 -0.256 3.705 3.960 0.000 0.000 0.296 44 G HA3 -0.256 3.705 3.960 0.000 0.000 0.296 44 G C 0.215 175.137 174.900 0.038 0.000 1.022 44 G CA 0.541 45.663 45.100 0.036 0.000 0.961 44 G HN 0.443 nan 8.290 nan 0.000 0.510 45 V N -3.626 116.313 119.914 0.042 0.000 2.881 45 V HA 0.849 4.969 4.120 0.000 0.000 0.316 45 V C 0.332 176.427 176.094 0.001 0.000 1.070 45 V CA -1.508 60.801 62.300 0.017 0.000 0.976 45 V CB 2.166 33.992 31.823 0.005 0.000 1.038 45 V HN 0.375 nan 8.190 nan 0.000 0.446 46 K N 2.618 123.011 120.400 -0.011 0.000 2.281 46 K HA 0.450 4.770 4.320 0.000 0.000 0.272 46 K C -1.118 175.466 176.600 -0.027 0.000 1.048 46 K CA -0.739 55.538 56.287 -0.016 0.000 0.898 46 K CB 1.347 33.839 32.500 -0.014 0.000 1.128 46 K HN 0.768 nan 8.250 nan 0.000 0.460 47 L N 5.395 126.601 121.223 -0.028 0.000 2.433 47 L HA 0.083 4.423 4.340 0.000 0.000 0.275 47 L C 1.002 177.850 176.870 -0.036 0.000 1.128 47 L CA 0.889 55.706 54.840 -0.040 0.000 0.875 47 L CB 0.894 42.930 42.059 -0.039 0.000 1.171 47 L HN 0.851 nan 8.230 nan 0.000 0.463 48 T N -1.039 113.489 114.554 -0.043 0.000 2.955 48 T HA 0.270 4.620 4.350 0.000 0.000 0.251 48 T C 0.576 175.259 174.700 -0.028 0.000 1.002 48 T CA 0.240 62.321 62.100 -0.032 0.000 0.970 48 T CB 0.151 69.000 68.868 -0.031 0.000 1.091 48 T HN 0.518 nan 8.240 nan 0.000 0.495 49 T N 1.574 116.101 114.554 -0.045 0.000 2.933 49 T HA 0.648 4.999 4.350 0.000 0.000 0.305 49 T C -1.327 173.337 174.700 -0.060 0.000 1.092 49 T CA -0.554 61.529 62.100 -0.029 0.000 1.008 49 T CB 2.478 71.308 68.868 -0.064 0.000 1.102 49 T HN 0.052 nan 8.240 nan 0.000 0.469 50 V N 3.851 123.753 119.914 -0.020 0.000 2.417 50 V HA 0.514 4.634 4.120 0.000 0.000 0.291 50 V C -0.561 175.487 176.094 -0.076 0.000 1.024 50 V CA -0.794 61.469 62.300 -0.062 0.000 0.861 50 V CB 1.418 33.220 31.823 -0.034 0.000 0.985 50 V HN 0.695 nan 8.190 nan 0.000 0.436 51 L N 4.641 125.718 121.223 -0.244 0.000 2.294 51 L HA 0.525 4.865 4.340 0.000 0.000 0.283 51 L C -0.019 176.704 176.870 -0.244 0.000 1.015 51 L CA -0.161 54.374 54.840 -0.508 0.000 0.831 51 L CB 1.600 43.006 42.059 -1.088 0.000 1.217 51 L HN 0.584 nan 8.230 nan 0.000 0.420 52 T N -0.369 114.206 114.554 0.036 0.000 2.758 52 T HA 0.169 4.519 4.350 0.000 0.000 0.285 52 T C 1.276 176.165 174.700 0.315 0.000 0.981 52 T CA -0.461 61.730 62.100 0.150 0.000 0.965 52 T CB 1.580 70.516 68.868 0.114 0.000 0.927 52 T HN 0.739 nan 8.240 nan 0.000 0.448 53 T N -0.352 114.359 114.554 0.262 0.000 2.857 53 T HA -0.045 4.305 4.350 0.000 0.000 0.266 53 T C 0.737 175.355 174.700 -0.138 0.000 1.048 53 T CA 0.792 62.951 62.100 0.099 0.000 1.139 53 T CB -0.310 68.602 68.868 0.074 0.000 0.874 53 T HN 0.879 nan 8.240 nan 0.000 0.455 54 H N -0.846 118.108 119.070 -0.192 0.000 2.917 54 H HA 0.240 4.796 4.556 0.000 0.000 0.299 54 H C 0.484 175.818 175.328 0.009 0.000 1.418 54 H CA -0.202 55.763 56.048 -0.139 0.000 1.138 54 H CB -0.003 29.626 29.762 -0.223 0.000 1.830 54 H HN 0.228 nan 8.280 nan 0.000 0.514 55 H N 0.132 119.180 119.070 -0.036 0.000 2.548 55 H HA 0.084 4.640 4.556 0.000 0.000 0.268 55 H C -0.473 174.893 175.328 0.064 0.000 0.975 55 H CA 0.128 56.175 56.048 -0.000 0.000 1.195 55 H CB -0.482 29.311 29.762 0.051 0.000 1.397 55 H HN 0.584 nan 8.280 nan 0.000 0.572 56 H N -0.060 118.670 119.070 -0.566 0.000 3.115 56 H HA -0.148 4.408 4.556 0.000 0.000 0.324 56 H C 0.435 175.759 175.328 -0.008 0.000 1.007 56 H CA 0.088 55.969 56.048 -0.277 0.000 1.385 56 H CB 0.574 30.305 29.762 -0.052 0.000 1.351 56 H HN 0.447 nan 8.280 nan 0.000 0.592 57 W N 4.066 125.414 121.300 0.080 0.000 2.325 57 W HA -0.246 4.414 4.660 0.000 0.000 0.299 57 W C 1.843 178.377 176.519 0.025 0.000 1.215 57 W CA 1.829 59.203 57.345 0.048 0.000 1.244 57 W CB -0.030 29.447 29.460 0.029 0.000 1.140 57 W HN 0.772 nan 8.180 nan 0.000 0.523 58 D N -2.303 118.157 120.400 0.099 0.000 2.378 58 D HA -0.204 4.436 4.640 0.000 0.000 0.222 58 D C 1.509 177.475 176.300 -0.557 0.000 0.980 58 D CA 1.428 55.295 54.000 -0.223 0.000 0.907 58 D CB -0.939 39.885 40.800 0.040 0.000 0.899 58 D HN 0.423 nan 8.370 nan 0.000 0.527 59 H N -0.174 118.756 119.070 -0.233 0.000 2.501 59 H HA 0.391 4.947 4.556 0.000 0.000 0.281 59 H C 1.428 176.615 175.328 -0.234 0.000 0.988 59 H CA 0.751 56.664 56.048 -0.224 0.000 1.232 59 H CB 0.634 30.231 29.762 -0.275 0.000 1.455 59 H HN 0.245 nan 8.280 nan 0.000 0.501 60 A N 0.811 123.559 122.820 -0.120 0.000 2.390 60 A HA 0.254 4.574 4.320 0.000 0.000 0.232 60 A C 2.240 179.714 177.584 -0.184 0.000 1.233 60 A CA 0.629 52.606 52.037 -0.101 0.000 0.907 60 A CB -0.249 18.751 19.000 -0.001 0.000 0.967 60 A HN 0.343 nan 8.150 nan 0.000 0.512 61 G N -0.339 108.193 108.800 -0.447 0.000 2.559 61 G HA2 0.156 4.116 3.960 0.000 0.000 0.216 61 G HA3 0.156 4.116 3.960 0.000 0.000 0.216 61 G C 1.109 175.805 174.900 -0.340 0.000 1.126 61 G CA 1.078 45.819 45.100 -0.598 0.000 0.778 61 G HN 0.623 nan 8.290 nan 0.000 0.543 62 G N 0.041 108.665 108.800 -0.294 0.000 3.126 62 G HA2 0.016 3.976 3.960 0.000 0.000 0.224 62 G HA3 0.016 3.976 3.960 0.000 0.000 0.224 62 G C 1.373 176.218 174.900 -0.090 0.000 1.142 62 G CA 0.086 45.087 45.100 -0.166 0.000 0.759 62 G HN 0.232 nan 8.290 nan 0.000 0.550 63 N N 1.529 120.183 118.700 -0.076 0.000 2.069 63 N HA -0.099 4.641 4.740 0.000 0.000 0.191 63 N C 2.055 177.554 175.510 -0.017 0.000 1.031 63 N CA 1.027 54.053 53.050 -0.040 0.000 0.852 63 N CB -0.117 38.356 38.487 -0.022 0.000 1.018 63 N HN 0.229 nan 8.380 nan 0.000 0.423 64 E N 0.805 121.005 120.200 -0.000 0.000 2.058 64 E HA -0.204 4.146 4.350 0.000 0.000 0.194 64 E C 1.923 178.527 176.600 0.007 0.000 0.997 64 E CA 1.046 57.453 56.400 0.012 0.000 0.801 64 E CB -0.225 29.495 29.700 0.033 0.000 0.746 64 E HN 0.331 nan 8.360 nan 0.000 0.450 65 K N 0.977 121.380 120.400 0.005 0.000 2.057 65 K HA -0.148 4.172 4.320 0.000 0.000 0.207 65 K C 2.144 178.738 176.600 -0.009 0.000 1.049 65 K CA 0.744 57.032 56.287 0.002 0.000 0.931 65 K CB -0.392 32.110 32.500 0.004 0.000 0.714 65 K HN 0.025 nan 8.250 nan 0.000 0.440 66 L N 0.305 121.516 121.223 -0.021 0.000 2.083 66 L HA -0.068 4.272 4.340 0.000 0.000 0.209 66 L C 1.792 178.651 176.870 -0.018 0.000 1.083 66 L CA 1.440 56.265 54.840 -0.026 0.000 0.752 66 L CB -0.321 41.714 42.059 -0.039 0.000 0.899 66 L HN 0.063 nan 8.230 nan 0.000 0.433 67 V N -0.427 119.479 119.914 -0.013 0.000 3.141 67 V HA -0.134 3.987 4.120 0.000 0.000 0.265 67 V C 2.314 178.405 176.094 -0.005 0.000 1.126 67 V CA 1.069 63.363 62.300 -0.009 0.000 1.141 67 V CB -0.776 31.043 31.823 -0.006 0.000 0.743 67 V HN 0.397 nan 8.190 nan 0.000 0.492 68 K N -0.388 120.009 120.400 -0.004 0.000 2.284 68 K HA 0.229 4.549 4.320 0.000 0.000 0.198 68 K C 1.899 178.497 176.600 -0.003 0.000 1.048 68 K CA 0.596 56.882 56.287 -0.001 0.000 0.987 68 K CB 0.056 32.558 32.500 0.002 0.000 0.800 68 K HN 0.373 nan 8.250 nan 0.000 0.486 69 L N 0.701 121.921 121.223 -0.006 0.000 2.095 69 L HA -0.020 4.320 4.340 0.000 0.000 0.204 69 L C 0.505 177.369 176.870 -0.009 0.000 1.080 69 L CA 0.955 55.790 54.840 -0.008 0.000 0.759 69 L CB 0.070 42.122 42.059 -0.011 0.000 0.914 69 L HN 0.004 nan 8.230 nan 0.000 0.439 70 E N -0.033 120.161 120.200 -0.011 0.000 2.187 70 E HA 0.344 4.694 4.350 0.000 0.000 0.268 70 E C -1.018 175.576 176.600 -0.009 0.000 0.896 70 E CA -0.129 56.264 56.400 -0.011 0.000 0.766 70 E CB 2.328 32.019 29.700 -0.016 0.000 1.142 70 E HN -0.126 nan 8.360 nan 0.000 0.408 71 S N -0.076 115.620 115.700 -0.007 0.000 2.616 71 S HA 0.539 5.009 4.470 0.000 0.000 0.277 71 S C 0.906 175.504 174.600 -0.004 0.000 1.234 71 S CA 0.464 58.661 58.200 -0.004 0.000 1.028 71 S CB 1.142 64.340 63.200 -0.003 0.000 0.988 71 S HN 0.774 nan 8.310 nan 0.000 0.522 72 G N 1.363 110.162 108.800 -0.001 0.000 2.148 72 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 72 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 72 G C -0.009 174.893 174.900 0.003 0.000 0.981 72 G CA 0.009 45.111 45.100 0.003 0.000 0.670 72 G HN 0.562 nan 8.290 nan 0.000 0.528 73 L N -0.060 121.162 121.223 -0.002 0.000 2.426 73 L HA 0.343 4.683 4.340 0.000 0.000 0.271 73 L C 0.793 177.662 176.870 -0.002 0.000 1.169 73 L CA 0.058 54.894 54.840 -0.006 0.000 0.836 73 L CB 0.655 42.707 42.059 -0.012 0.000 1.112 73 L HN 0.077 nan 8.230 nan 0.000 0.465 74 K N 2.463 122.854 120.400 -0.015 0.000 2.253 74 K HA 0.403 4.723 4.320 0.000 0.000 0.277 74 K C -1.051 175.507 176.600 -0.069 0.000 1.053 74 K CA -0.476 55.766 56.287 -0.075 0.000 0.892 74 K CB 1.663 34.043 32.500 -0.200 0.000 1.102 74 K HN 0.247 nan 8.250 nan 0.000 0.469 75 V N 4.905 124.777 119.914 -0.069 0.000 2.333 75 V HA 0.226 4.346 4.120 0.000 0.000 0.274 75 V C -0.753 175.301 176.094 -0.068 0.000 1.028 75 V CA -0.812 61.474 62.300 -0.024 0.000 0.851 75 V CB -0.199 31.622 31.823 -0.004 0.000 1.000 75 V HN 0.572 nan 8.190 nan 0.000 0.456 76 Y N 2.694 123.004 120.300 0.018 0.000 2.352 76 Y HA 0.811 5.361 4.550 0.000 0.000 0.326 76 Y C 0.843 176.821 175.900 0.130 0.000 1.166 76 Y CA 0.161 58.309 58.100 0.080 0.000 1.182 76 Y CB 2.176 40.664 38.460 0.046 0.000 1.216 76 Y HN 0.775 nan 8.280 nan 0.000 0.474 77 G N -0.419 108.574 108.800 0.322 0.000 2.466 77 G HA2 0.412 4.372 3.960 0.000 0.000 0.291 77 G HA3 0.412 4.372 3.960 0.000 0.000 0.291 77 G C -0.352 174.665 174.900 0.195 0.000 1.460 77 G CA -0.272 44.983 45.100 0.260 0.000 0.791 77 G HN 0.797 nan 8.290 nan 0.000 0.505 78 G N -0.847 108.038 108.800 0.142 0.000 3.575 78 G HA2 0.454 4.414 3.960 0.000 0.000 0.273 78 G HA3 0.454 4.414 3.960 0.000 0.000 0.273 78 G C -0.326 174.619 174.900 0.075 0.000 1.053 78 G CA 0.319 45.479 45.100 0.100 0.000 0.803 78 G HN 0.560 nan 8.290 nan 0.000 0.528 79 D N -0.250 120.195 120.400 0.075 0.000 2.964 79 D HA 0.145 4.785 4.640 0.000 0.000 0.234 79 D C -0.206 176.114 176.300 0.032 0.000 1.223 79 D CA -0.440 53.587 54.000 0.044 0.000 0.889 79 D CB 2.030 42.865 40.800 0.059 0.000 1.609 79 D HN -0.149 nan 8.370 nan 0.000 0.523 80 D N 1.988 122.391 120.400 0.006 0.000 2.309 80 D HA -0.080 4.560 4.640 0.000 0.000 0.212 80 D C 1.417 177.717 176.300 -0.001 0.000 0.968 80 D CA 0.589 54.591 54.000 0.003 0.000 0.882 80 D CB 0.281 41.077 40.800 -0.007 0.000 0.918 80 D HN 0.368 nan 8.370 nan 0.000 0.503 81 R N 0.075 120.560 120.500 -0.026 0.000 2.307 81 R HA 0.142 4.482 4.340 0.000 0.000 0.199 81 R C 0.740 177.089 176.300 0.081 0.000 1.000 81 R CA 0.024 56.115 56.100 -0.015 0.000 1.023 81 R CB 0.177 30.361 30.300 -0.193 0.000 0.908 81 R HN 0.171 nan 8.270 nan 0.000 0.473 82 I N 1.351 121.973 120.570 0.088 0.000 2.471 82 I HA 0.029 4.199 4.170 0.000 0.000 0.286 82 I C 1.095 177.256 176.117 0.073 0.000 1.079 82 I CA -0.166 61.196 61.300 0.104 0.000 1.398 82 I CB 1.037 39.096 38.000 0.098 0.000 1.403 82 I HN 0.079 nan 8.210 nan 0.000 0.530 83 G N 4.590 113.435 108.800 0.074 0.000 2.380 83 G HA2 0.317 4.277 3.960 0.000 0.000 0.242 83 G HA3 0.317 4.277 3.960 0.000 0.000 0.242 83 G C 0.832 175.752 174.900 0.033 0.000 1.298 83 G CA 0.245 45.378 45.100 0.055 0.000 0.878 83 G HN 1.186 nan 8.290 nan 0.000 0.542 84 A N 0.895 123.730 122.820 0.024 0.000 2.816 84 A HA -0.195 4.125 4.320 0.000 0.000 0.270 84 A C 0.790 178.378 177.584 0.006 0.000 1.413 84 A CA 0.966 53.010 52.037 0.012 0.000 0.866 84 A CB -2.051 16.954 19.000 0.007 0.000 1.032 84 A HN 1.707 nan 8.150 nan 0.000 0.642 85 L N 0.757 121.986 121.223 0.011 0.000 2.540 85 L HA 0.398 4.738 4.340 0.000 0.000 0.276 85 L C 1.579 178.435 176.870 -0.023 0.000 1.212 85 L CA 1.994 56.837 54.840 0.005 0.000 0.893 85 L CB 0.674 42.744 42.059 0.018 0.000 1.138 85 L HN 0.789 nan 8.230 nan 0.000 0.491 86 T N -0.251 114.282 114.554 -0.036 0.000 2.987 86 T HA 0.239 4.589 4.350 0.000 0.000 0.248 86 T C 0.237 174.795 174.700 -0.237 0.000 0.997 86 T CA 0.060 62.109 62.100 -0.085 0.000 1.013 86 T CB -0.117 68.748 68.868 -0.005 0.000 1.077 86 T HN 0.582 nan 8.240 nan 0.000 0.483 87 H N 1.243 120.139 119.070 -0.290 0.000 2.887 87 H HA 0.614 5.170 4.556 0.000 0.000 0.300 87 H C -0.797 174.450 175.328 -0.135 0.000 1.038 87 H CA -0.894 54.962 56.048 -0.320 0.000 1.352 87 H CB 1.357 30.636 29.762 -0.805 0.000 1.473 87 H HN 0.165 nan 8.280 nan 0.000 0.503 88 K N 3.505 123.924 120.400 0.032 0.000 2.349 88 K HA 0.308 4.629 4.320 0.000 0.000 0.288 88 K C -0.552 176.131 176.600 0.138 0.000 1.058 88 K CA -0.436 55.900 56.287 0.081 0.000 0.953 88 K CB 0.067 32.591 32.500 0.039 0.000 0.997 88 K HN 0.531 nan 8.250 nan 0.000 0.477 89 I N 0.733 121.417 120.570 0.191 0.000 3.023 89 I HA 0.640 4.810 4.170 0.000 0.000 0.312 89 I C -0.060 176.137 176.117 0.132 0.000 1.056 89 I CA -0.589 60.829 61.300 0.196 0.000 1.033 89 I CB 1.799 39.974 38.000 0.292 0.000 1.233 89 I HN 0.691 nan 8.210 nan 0.000 0.462 90 T N -1.870 112.751 114.554 0.111 0.000 2.716 90 T HA 0.437 4.787 4.350 0.000 0.000 0.286 90 T C -0.451 174.314 174.700 0.107 0.000 1.052 90 T CA -0.600 61.559 62.100 0.099 0.000 1.024 90 T CB 0.311 69.233 68.868 0.089 0.000 1.349 90 T HN 0.858 nan 8.240 nan 0.000 0.525 91 H N 0.775 119.850 119.070 0.008 0.000 3.157 91 H HA 0.247 4.803 4.556 0.000 0.000 0.299 91 H C 1.022 176.352 175.328 0.004 0.000 0.961 91 H CA 0.562 56.608 56.048 -0.005 0.000 1.428 91 H CB -0.752 29.003 29.762 -0.011 0.000 1.459 91 H HN 0.720 nan 8.280 nan 0.000 0.566 92 L N 2.379 123.377 121.223 -0.375 0.000 4.950 92 L HA -0.313 4.027 4.340 0.000 0.000 0.413 92 L C 0.325 177.140 176.870 -0.092 0.000 1.020 92 L CA 0.617 55.287 54.840 -0.284 0.000 1.239 92 L CB -2.108 39.758 42.059 -0.321 0.000 2.004 92 L HN 0.485 nan 8.230 nan 0.000 0.658 93 S N 0.543 116.228 115.700 -0.024 0.000 2.563 93 S HA 0.362 4.832 4.470 0.000 0.000 0.284 93 S C 0.705 175.319 174.600 0.023 0.000 1.331 93 S CA 0.622 58.841 58.200 0.031 0.000 1.047 93 S CB 1.004 64.258 63.200 0.090 0.000 0.859 93 S HN 0.424 nan 8.310 nan 0.000 0.514 94 T N 0.458 115.028 114.554 0.026 0.000 2.907 94 T HA 0.797 5.147 4.350 0.000 0.000 0.292 94 T C -0.652 174.038 174.700 -0.017 0.000 1.043 94 T CA -1.022 61.082 62.100 0.007 0.000 1.003 94 T CB 0.960 69.834 68.868 0.011 0.000 1.084 94 T HN 0.644 nan 8.240 nan 0.000 0.483 95 L N -1.292 119.888 121.223 -0.072 0.000 2.600 95 L HA 0.802 5.143 4.340 0.000 0.000 0.257 95 L C -1.438 175.367 176.870 -0.108 0.000 1.048 95 L CA -1.246 53.523 54.840 -0.119 0.000 0.869 95 L CB 1.906 43.762 42.059 -0.339 0.000 1.482 95 L HN 0.503 nan 8.230 nan 0.000 0.408 96 Q N 0.790 120.534 119.800 -0.094 0.000 2.345 96 Q HA 0.678 5.018 4.340 0.000 0.000 0.268 96 Q C -1.238 174.705 176.000 -0.095 0.000 1.054 96 Q CA -0.794 54.962 55.803 -0.077 0.000 0.835 96 Q CB 3.167 31.880 28.738 -0.043 0.000 1.339 96 Q HN 0.593 nan 8.270 nan 0.000 0.447 97 V N 1.744 121.603 119.914 -0.092 0.000 2.327 97 V HA 0.481 4.601 4.120 0.000 0.000 0.272 97 V C 0.756 176.809 176.094 -0.068 0.000 1.019 97 V CA 0.316 62.560 62.300 -0.093 0.000 0.814 97 V CB 0.354 32.104 31.823 -0.122 0.000 1.040 97 V HN 1.030 nan 8.190 nan 0.000 0.440 98 G N 4.664 113.434 108.800 -0.051 0.000 2.561 98 G HA2 -0.338 3.622 3.960 0.000 0.000 0.289 98 G HA3 -0.338 3.622 3.960 0.000 0.000 0.289 98 G C 1.227 176.106 174.900 -0.035 0.000 1.169 98 G CA 0.927 46.004 45.100 -0.039 0.000 0.980 98 G HN 1.410 nan 8.290 nan 0.000 0.550 99 S N 0.212 115.892 115.700 -0.033 0.000 2.527 99 S HA 0.399 4.869 4.470 0.000 0.000 0.222 99 S C 1.263 175.842 174.600 -0.035 0.000 0.985 99 S CA 0.833 59.016 58.200 -0.029 0.000 0.921 99 S CB -0.185 63.001 63.200 -0.023 0.000 0.772 99 S HN 0.714 nan 8.310 nan 0.000 0.529 100 L N 2.754 123.948 121.223 -0.047 0.000 2.397 100 L HA 0.327 4.667 4.340 0.000 0.000 0.271 100 L C 0.644 177.481 176.870 -0.055 0.000 1.148 100 L CA -0.407 54.400 54.840 -0.056 0.000 0.825 100 L CB 0.360 42.377 42.059 -0.071 0.000 1.117 100 L HN 0.323 nan 8.230 nan 0.000 0.456 101 N N 1.906 120.576 118.700 -0.049 0.000 2.438 101 N HA 0.361 5.101 4.740 0.000 0.000 0.282 101 N C -1.422 174.067 175.510 -0.034 0.000 1.037 101 N CA -0.401 52.629 53.050 -0.033 0.000 0.942 101 N CB 1.816 40.301 38.487 -0.003 0.000 1.136 101 N HN 0.238 nan 8.380 nan 0.000 0.481 102 V N 3.365 123.264 119.914 -0.025 0.000 2.448 102 V HA 0.345 4.466 4.120 0.000 0.000 0.295 102 V C -0.033 176.101 176.094 0.068 0.000 1.025 102 V CA -0.810 61.499 62.300 0.015 0.000 0.859 102 V CB 1.511 33.304 31.823 -0.050 0.000 0.988 102 V HN 0.611 nan 8.190 nan 0.000 0.431 103 K N 3.701 124.196 120.400 0.158 0.000 2.358 103 K HA 0.533 4.853 4.320 0.000 0.000 0.260 103 K C -0.990 175.685 176.600 0.125 0.000 0.956 103 K CA -0.414 55.955 56.287 0.137 0.000 0.834 103 K CB 1.180 33.785 32.500 0.175 0.000 1.102 103 K HN 0.770 nan 8.250 nan 0.000 0.431 104 C N 5.310 124.637 119.300 0.045 0.000 2.435 104 C HA 0.386 4.847 4.460 0.000 0.000 0.375 104 C C -0.099 174.858 174.990 -0.055 0.000 1.281 104 C CA -0.788 58.204 59.018 -0.043 0.000 1.963 104 C CB -0.853 26.878 27.740 -0.015 0.000 2.490 104 C HN 0.661 nan 8.230 nan 0.000 0.557 105 L N 3.637 124.838 121.223 -0.037 0.000 2.319 105 L HA 0.539 4.879 4.340 0.000 0.000 0.281 105 L C 0.480 177.440 176.870 0.150 0.000 1.005 105 L CA -0.222 54.688 54.840 0.116 0.000 0.828 105 L CB 0.957 43.062 42.059 0.077 0.000 1.227 105 L HN 0.769 nan 8.230 nan 0.000 0.415 106 A N 1.857 124.874 122.820 0.328 0.000 2.404 106 A HA 0.512 4.832 4.320 0.000 0.000 0.273 106 A C 0.597 178.153 177.584 -0.048 0.000 1.144 106 A CA -0.163 51.908 52.037 0.057 0.000 0.806 106 A CB -0.025 18.970 19.000 -0.008 0.000 1.080 106 A HN 0.737 nan 8.150 nan 0.000 0.509 107 T N 1.289 115.837 114.554 -0.011 0.000 3.514 107 T HA 0.456 4.806 4.350 0.000 0.000 0.259 107 T C -2.698 171.951 174.700 -0.085 0.000 1.466 107 T CA -1.516 60.540 62.100 -0.073 0.000 1.562 107 T CB 0.292 69.106 68.868 -0.090 0.000 0.924 107 T HN 0.456 nan 8.240 nan 0.000 0.678 108 P HA 0.309 nan 4.420 nan 0.000 0.271 108 P C 0.206 177.438 177.300 -0.114 0.000 1.220 108 P CA -0.123 62.945 63.100 -0.053 0.000 0.768 108 P CB 1.413 33.085 31.700 -0.046 0.000 0.848 109 C N 2.703 121.945 119.300 -0.097 0.000 4.428 109 C HA -0.085 4.375 4.460 0.000 0.000 0.311 109 C C 2.148 177.122 174.990 -0.026 0.000 1.377 109 C CA 0.932 59.857 59.018 -0.154 0.000 1.968 109 C CB -1.262 26.274 27.740 -0.340 0.000 1.887 109 C HN 0.693 nan 8.230 nan 0.000 0.430 110 H N 2.094 121.097 119.070 -0.112 0.000 2.319 110 H HA 0.070 4.626 4.556 0.000 0.000 0.299 110 H C 0.865 176.294 175.328 0.168 0.000 1.092 110 H CA 2.875 58.946 56.048 0.037 0.000 1.302 110 H CB 0.003 29.705 29.762 -0.099 0.000 1.373 110 H HN 0.786 nan 8.280 nan 0.000 0.497 111 T N -3.044 111.579 114.554 0.115 0.000 2.906 111 T HA 0.343 4.693 4.350 0.000 0.000 0.295 111 T C 1.204 175.972 174.700 0.112 0.000 1.075 111 T CA -0.303 61.868 62.100 0.119 0.000 1.005 111 T CB 1.556 70.516 68.868 0.154 0.000 1.136 111 T HN 0.264 nan 8.240 nan 0.000 0.498 112 S N 0.102 115.857 115.700 0.093 0.000 2.481 112 S HA 0.157 4.627 4.470 0.000 0.000 0.231 112 S C 1.707 176.342 174.600 0.059 0.000 0.996 112 S CA 0.538 58.770 58.200 0.052 0.000 0.942 112 S CB -0.540 62.679 63.200 0.032 0.000 0.768 112 S HN 1.173 nan 8.310 nan 0.000 0.520 113 G N 0.444 109.299 108.800 0.091 0.000 3.502 113 G HA2 0.154 4.114 3.960 0.000 0.000 0.267 113 G HA3 0.154 4.114 3.960 0.000 0.000 0.267 113 G C 0.019 174.985 174.900 0.110 0.000 1.090 113 G CA -0.481 44.670 45.100 0.085 0.000 0.795 113 G HN 0.510 nan 8.290 nan 0.000 0.535 114 H N 1.093 120.184 119.070 0.035 0.000 2.886 114 H HA 0.210 4.766 4.556 0.000 0.000 0.329 114 H C -0.560 174.749 175.328 -0.032 0.000 1.044 114 H CA 0.350 56.403 56.048 0.008 0.000 1.456 114 H CB 0.830 30.546 29.762 -0.078 0.000 1.464 114 H HN -0.086 nan 8.280 nan 0.000 0.573 115 I N 5.200 125.690 120.570 -0.133 0.000 2.498 115 I HA 0.093 4.263 4.170 0.000 0.000 0.290 115 I C 0.091 176.058 176.117 -0.250 0.000 1.032 115 I CA -0.511 60.679 61.300 -0.183 0.000 1.073 115 I CB 1.365 39.148 38.000 -0.361 0.000 1.251 115 I HN 0.503 nan 8.210 nan 0.000 0.426 116 C N 5.845 125.061 119.300 -0.139 0.000 2.358 116 C HA 0.525 4.985 4.460 0.000 0.000 0.342 116 C C -0.304 174.582 174.990 -0.174 0.000 1.234 116 C CA -0.550 58.447 59.018 -0.036 0.000 1.969 116 C CB 0.362 28.154 27.740 0.088 0.000 2.346 116 C HN 0.522 nan 8.230 nan 0.000 0.525 117 Y N 1.461 121.906 120.300 0.241 0.000 2.334 117 Y HA 0.437 4.987 4.550 0.000 0.000 0.336 117 Y C -0.121 175.970 175.900 0.318 0.000 0.960 117 Y CA -0.599 57.644 58.100 0.238 0.000 1.164 117 Y CB 0.620 39.188 38.460 0.181 0.000 1.155 117 Y HN 0.651 nan 8.280 nan 0.000 0.478 118 F N 4.679 124.750 119.950 0.203 0.000 2.371 118 F HA 0.618 5.145 4.527 0.000 0.000 0.363 118 F C -0.887 174.993 175.800 0.133 0.000 1.122 118 F CA -0.985 57.092 58.000 0.129 0.000 1.129 118 F CB 0.371 39.403 39.000 0.054 0.000 1.173 118 F HN 0.168 nan 8.300 nan 0.000 0.489 119 V N 6.040 125.766 119.914 -0.312 0.000 2.417 119 V HA 0.653 4.773 4.120 0.000 0.000 0.291 119 V C -0.414 175.420 176.094 -0.433 0.000 1.024 119 V CA -0.313 61.851 62.300 -0.227 0.000 0.861 119 V CB 1.294 33.132 31.823 0.024 0.000 0.985 119 V HN 0.887 nan 8.190 nan 0.000 0.436 120 S N 3.399 118.920 115.700 -0.298 0.000 2.685 120 S HA 0.736 5.206 4.470 0.000 0.000 0.282 120 S C -0.993 173.542 174.600 -0.109 0.000 1.159 120 S CA -1.035 57.021 58.200 -0.240 0.000 0.833 120 S CB 2.234 65.290 63.200 -0.239 0.000 1.151 120 S HN 0.634 nan 8.310 nan 0.000 0.485 121 K N 1.411 121.767 120.400 -0.073 0.000 2.464 121 K HA 0.507 4.827 4.320 0.000 0.000 0.252 121 K C -2.891 173.698 176.600 -0.020 0.000 1.000 121 K CA -2.025 54.238 56.287 -0.041 0.000 0.951 121 K CB 0.677 33.155 32.500 -0.036 0.000 1.183 121 K HN 0.358 nan 8.250 nan 0.000 0.445 122 P HA 0.024 nan 4.420 nan 0.000 0.260 122 P C 0.516 177.816 177.300 0.001 0.000 1.185 122 P CA 0.878 63.979 63.100 0.002 0.000 0.763 122 P CB 0.753 32.455 31.700 0.003 0.000 0.776 123 G N 2.223 111.026 108.800 0.006 0.000 2.189 123 G HA2 -0.190 3.770 3.960 0.000 0.000 0.267 123 G HA3 -0.190 3.770 3.960 0.000 0.000 0.267 123 G C 0.643 175.544 174.900 0.002 0.000 0.975 123 G CA -0.002 45.101 45.100 0.004 0.000 0.644 123 G HN 0.899 nan 8.290 nan 0.000 0.537 124 G N -0.684 108.116 108.800 -0.001 0.000 2.588 124 G HA2 0.599 4.559 3.960 0.000 0.000 0.281 124 G HA3 0.599 4.559 3.960 0.000 0.000 0.281 124 G C 1.030 175.930 174.900 -0.000 0.000 1.236 124 G CA 0.875 45.973 45.100 -0.004 0.000 0.969 124 G HN 1.265 nan 8.290 nan 0.000 0.504 125 S N -1.678 114.022 115.700 -0.001 0.000 2.559 125 S HA 0.212 4.682 4.470 0.000 0.000 0.226 125 S C 0.275 174.875 174.600 0.000 0.000 1.000 125 S CA -0.325 57.876 58.200 0.001 0.000 0.948 125 S CB 0.194 63.395 63.200 0.002 0.000 0.870 125 S HN 0.597 nan 8.310 nan 0.000 0.497 126 E N 2.777 122.974 120.200 -0.004 0.000 2.319 126 E HA 0.487 4.837 4.350 0.000 0.000 0.268 126 E C -2.743 173.851 176.600 -0.009 0.000 1.050 126 E CA -2.088 54.309 56.400 -0.005 0.000 0.878 126 E CB 0.000 29.696 29.700 -0.007 0.000 1.066 126 E HN 0.179 nan 8.360 nan 0.000 0.406 127 P HA 0.107 nan 4.420 nan 0.000 0.271 127 P C -2.396 174.882 177.300 -0.036 0.000 1.218 127 P CA -1.002 62.093 63.100 -0.008 0.000 0.780 127 P CB -0.067 31.631 31.700 -0.004 0.000 0.901 128 P HA 0.389 nan 4.420 nan 0.000 0.277 128 P C -1.327 175.879 177.300 -0.158 0.000 1.271 128 P CA -0.378 62.605 63.100 -0.195 0.000 0.795 128 P CB 0.818 32.329 31.700 -0.314 0.000 1.101 129 A N -0.079 122.588 122.820 -0.254 0.000 2.435 129 A HA 0.632 4.952 4.320 0.000 0.000 0.304 129 A C -1.354 176.073 177.584 -0.261 0.000 1.064 129 A CA -0.767 51.154 52.037 -0.193 0.000 0.727 129 A CB 1.815 20.726 19.000 -0.149 0.000 1.284 129 A HN 0.378 nan 8.150 nan 0.000 0.415 130 V N 2.162 121.907 119.914 -0.282 0.000 2.577 130 V HA 0.686 4.806 4.120 0.000 0.000 0.303 130 V C -1.840 174.028 176.094 -0.378 0.000 1.042 130 V CA -0.630 61.597 62.300 -0.122 0.000 0.872 130 V CB 1.216 33.123 31.823 0.141 0.000 0.998 130 V HN 0.693 nan 8.190 nan 0.000 0.423 131 F N 4.815 124.861 119.950 0.159 0.000 2.334 131 F HA 0.381 4.909 4.527 0.000 0.000 0.367 131 F C 1.477 177.406 175.800 0.214 0.000 1.115 131 F CA -0.183 57.910 58.000 0.155 0.000 1.116 131 F CB 1.746 40.837 39.000 0.153 0.000 1.230 131 F HN 0.630 nan 8.300 nan 0.000 0.484 132 T N -0.371 114.336 114.554 0.255 0.000 3.069 132 T HA 0.431 4.781 4.350 0.000 0.000 0.252 132 T C 1.390 176.244 174.700 0.256 0.000 1.053 132 T CA 0.131 62.346 62.100 0.192 0.000 0.964 132 T CB -0.323 68.569 68.868 0.039 0.000 1.005 132 T HN 0.840 nan 8.240 nan 0.000 0.532 133 G N 2.488 111.519 108.800 0.384 0.000 2.652 133 G HA2 -0.322 3.638 3.960 0.000 0.000 0.318 133 G HA3 -0.322 3.638 3.960 0.000 0.000 0.318 133 G C 0.024 175.054 174.900 0.217 0.000 1.295 133 G CA 0.593 45.943 45.100 0.416 0.000 0.999 133 G HN 0.495 nan 8.290 nan 0.000 0.548 134 D N 0.381 120.786 120.400 0.008 0.000 2.463 134 D HA 0.377 5.017 4.640 0.000 0.000 0.224 134 D C 1.922 177.632 176.300 -0.982 0.000 1.174 134 D CA 0.841 54.503 54.000 -0.564 0.000 0.829 134 D CB 0.258 40.709 40.800 -0.581 0.000 0.993 134 D HN 0.321 nan 8.370 nan 0.000 0.497 135 T N 0.221 114.253 114.554 -0.869 0.000 2.781 135 T HA 0.058 4.408 4.350 0.000 0.000 0.252 135 T C 0.534 174.876 174.700 -0.597 0.000 1.039 135 T CA 0.291 61.946 62.100 -0.741 0.000 1.147 135 T CB 0.270 68.729 68.868 -0.681 0.000 0.865 135 T HN 0.029 nan 8.240 nan 0.000 0.423 136 L N 1.705 122.637 121.223 -0.485 0.000 2.325 136 L HA 0.587 4.927 4.340 0.000 0.000 0.281 136 L C -1.525 175.178 176.870 -0.279 0.000 1.004 136 L CA -0.831 53.821 54.840 -0.314 0.000 0.823 136 L CB 0.461 42.422 42.059 -0.163 0.000 1.236 136 L HN -0.037 nan 8.230 nan 0.000 0.415 137 F N 3.426 123.426 119.950 0.082 0.000 2.518 137 F HA 0.531 5.059 4.527 0.000 0.000 0.338 137 F C 0.253 176.152 175.800 0.166 0.000 1.065 137 F CA -1.041 57.052 58.000 0.154 0.000 1.012 137 F CB 1.163 40.292 39.000 0.216 0.000 1.297 137 F HN 0.036 nan 8.300 nan 0.000 0.489 138 V N 2.195 122.358 119.914 0.415 0.000 2.425 138 V HA 0.317 4.437 4.120 0.000 0.000 0.276 138 V C 0.644 176.944 176.094 0.342 0.000 1.017 138 V CA 0.386 62.883 62.300 0.328 0.000 1.062 138 V CB -0.363 31.623 31.823 0.272 0.000 0.997 138 V HN 1.016 nan 8.190 nan 0.000 0.476 139 A N 3.464 126.533 122.820 0.415 0.000 2.899 139 A HA -0.082 4.238 4.320 0.000 0.000 0.257 139 A C 0.924 178.750 177.584 0.403 0.000 1.335 139 A CA 1.138 53.416 52.037 0.402 0.000 0.924 139 A CB -1.605 17.521 19.000 0.210 0.000 1.105 139 A HN 1.803 nan 8.150 nan 0.000 0.765 140 G N -2.880 106.191 108.800 0.451 0.000 2.815 140 G HA2 0.782 4.742 3.960 0.000 0.000 0.305 140 G HA3 0.782 4.742 3.960 0.000 0.000 0.305 140 G C -0.294 174.790 174.900 0.306 0.000 1.277 140 G CA 0.289 45.710 45.100 0.535 0.000 0.795 140 G HN 2.352 nan 8.290 nan 0.000 0.528 141 C N -1.814 117.507 119.300 0.036 0.000 3.321 141 C HA 0.900 5.360 4.460 0.000 0.000 0.329 141 C C 0.665 175.527 174.990 -0.213 0.000 1.394 141 C CA -0.060 58.771 59.018 -0.310 0.000 1.291 141 C CB 1.192 28.620 27.740 -0.520 0.000 1.606 141 C HN 1.607 nan 8.230 nan 0.000 0.463 142 G N 1.101 109.688 108.800 -0.355 0.000 2.569 142 G HA2 0.465 4.425 3.960 0.000 0.000 0.249 142 G HA3 0.465 4.425 3.960 0.000 0.000 0.249 142 G C -0.404 174.525 174.900 0.049 0.000 1.216 142 G CA -0.440 44.604 45.100 -0.093 0.000 0.845 142 G HN 1.008 nan 8.290 nan 0.000 0.568 143 K N -0.245 120.205 120.400 0.083 0.000 2.319 143 K HA 0.079 4.399 4.320 0.000 0.000 0.265 143 K C -0.400 176.176 176.600 -0.041 0.000 1.000 143 K CA -0.046 56.092 56.287 -0.248 0.000 0.943 143 K CB 0.508 32.627 32.500 -0.634 0.000 0.950 143 K HN 0.247 nan 8.250 nan 0.000 0.485 144 F N 3.262 123.043 119.950 -0.282 0.000 2.669 144 F HA 0.096 4.623 4.527 0.000 0.000 0.353 144 F C 0.671 176.407 175.800 -0.106 0.000 1.192 144 F CA -0.726 57.184 58.000 -0.150 0.000 1.317 144 F CB -1.342 37.600 39.000 -0.096 0.000 1.652 144 F HN 0.512 nan 8.300 nan 0.000 0.608 145 Y N 0.483 120.871 120.300 0.147 0.000 2.224 145 Y HA -0.147 4.403 4.550 0.000 0.000 0.289 145 Y C 1.463 177.411 175.900 0.080 0.000 1.146 145 Y CA 1.234 59.380 58.100 0.076 0.000 1.182 145 Y CB -0.189 38.279 38.460 0.014 0.000 0.983 145 Y HN 0.327 nan 8.280 nan 0.000 0.524 146 E N -0.844 119.479 120.200 0.206 0.000 2.887 146 E HA 0.399 4.749 4.350 0.000 0.000 0.206 146 E C 0.379 177.020 176.600 0.067 0.000 0.983 146 E CA -0.010 56.469 56.400 0.133 0.000 1.141 146 E CB 0.628 30.405 29.700 0.129 0.000 1.061 146 E HN 0.296 nan 8.360 nan 0.000 0.468 147 G N 0.494 109.325 108.800 0.053 0.000 2.645 147 G HA2 0.424 4.384 3.960 0.000 0.000 0.292 147 G HA3 0.424 4.384 3.960 0.000 0.000 0.292 147 G C -0.534 174.328 174.900 -0.063 0.000 1.415 147 G CA -0.461 44.614 45.100 -0.041 0.000 0.785 147 G HN 0.021 nan 8.290 nan 0.000 0.483 148 T N -2.827 111.632 114.554 -0.158 0.000 2.938 148 T HA 0.647 4.997 4.350 0.000 0.000 0.285 148 T C 1.621 176.119 174.700 -0.336 0.000 1.028 148 T CA 0.625 62.651 62.100 -0.123 0.000 1.005 148 T CB 1.572 70.404 68.868 -0.061 0.000 1.157 148 T HN 1.429 nan 8.240 nan 0.000 0.550 149 A N 0.211 122.975 122.820 -0.093 0.000 1.933 149 A HA -0.035 4.286 4.320 0.000 0.000 0.218 149 A C 1.943 179.459 177.584 -0.113 0.000 1.175 149 A CA 2.090 54.097 52.037 -0.050 0.000 0.628 149 A CB -1.363 17.749 19.000 0.186 0.000 0.814 149 A HN 1.004 nan 8.150 nan 0.000 0.444 150 D N -0.450 119.903 120.400 -0.078 0.000 2.123 150 D HA -0.162 4.478 4.640 0.000 0.000 0.196 150 D C 1.901 178.130 176.300 -0.119 0.000 0.992 150 D CA 1.664 55.622 54.000 -0.071 0.000 0.833 150 D CB -0.136 40.636 40.800 -0.046 0.000 0.954 150 D HN 0.624 nan 8.370 nan 0.000 0.455 151 E N -0.934 119.160 120.200 -0.177 0.000 2.106 151 E HA -0.180 4.170 4.350 0.000 0.000 0.192 151 E C 1.861 178.310 176.600 -0.252 0.000 0.984 151 E CA 0.769 57.049 56.400 -0.201 0.000 0.806 151 E CB -0.106 29.467 29.700 -0.212 0.000 0.750 151 E HN 0.288 nan 8.360 nan 0.000 0.458 152 M N 0.334 119.701 119.600 -0.388 0.000 2.175 152 M HA -0.100 4.380 4.480 0.000 0.000 0.264 152 M C 2.017 178.224 176.300 -0.155 0.000 1.063 152 M CA 1.305 56.394 55.300 -0.350 0.000 1.119 152 M CB -0.274 31.995 32.600 -0.551 0.000 1.377 152 M HN 0.125 nan 8.290 nan 0.000 0.415 153 C N 0.277 119.519 119.300 -0.097 0.000 2.429 153 C HA -0.158 4.302 4.460 0.000 0.000 0.277 153 C C 2.550 177.517 174.990 -0.038 0.000 1.262 153 C CA 1.123 60.127 59.018 -0.024 0.000 1.733 153 C CB -0.977 26.762 27.740 -0.002 0.000 2.010 153 C HN 0.555 nan 8.230 nan 0.000 0.483 154 K N 0.972 121.330 120.400 -0.070 0.000 2.026 154 K HA -0.118 4.202 4.320 0.000 0.000 0.208 154 K C 2.266 178.820 176.600 -0.078 0.000 1.048 154 K CA 1.620 57.865 56.287 -0.070 0.000 0.929 154 K CB -0.352 32.095 32.500 -0.089 0.000 0.713 154 K HN 0.485 nan 8.250 nan 0.000 0.439 155 A N 1.415 124.168 122.820 -0.111 0.000 1.877 155 A HA -0.140 4.180 4.320 0.000 0.000 0.216 155 A C 2.130 179.662 177.584 -0.087 0.000 1.186 155 A CA 1.359 53.327 52.037 -0.116 0.000 0.620 155 A CB -0.611 18.289 19.000 -0.166 0.000 0.822 155 A HN 0.148 nan 8.150 nan 0.000 0.443 156 L N -1.147 120.030 121.223 -0.076 0.000 2.095 156 L HA -0.034 4.306 4.340 0.000 0.000 0.204 156 L C 2.395 179.270 176.870 0.009 0.000 1.080 156 L CA 0.841 55.648 54.840 -0.055 0.000 0.759 156 L CB -0.428 41.605 42.059 -0.043 0.000 0.914 156 L HN 0.335 nan 8.230 nan 0.000 0.439 157 L N -1.190 120.058 121.223 0.041 0.000 2.298 157 L HA 0.007 4.347 4.340 0.000 0.000 0.209 157 L C 2.083 178.995 176.870 0.070 0.000 1.084 157 L CA 0.658 55.564 54.840 0.110 0.000 0.816 157 L CB -0.098 42.017 42.059 0.095 0.000 0.967 157 L HN 0.213 nan 8.230 nan 0.000 0.460 158 E N -0.672 119.539 120.200 0.020 0.000 2.206 158 E HA -0.011 4.339 4.350 0.000 0.000 0.195 158 E C 2.093 178.689 176.600 -0.007 0.000 0.935 158 E CA 0.354 56.755 56.400 0.001 0.000 0.875 158 E CB 0.455 30.145 29.700 -0.017 0.000 0.841 158 E HN 0.121 nan 8.360 nan 0.000 0.477 159 V N 1.446 121.349 119.914 -0.018 0.000 2.326 159 V HA -0.123 3.997 4.120 0.000 0.000 0.238 159 V C 2.240 178.318 176.094 -0.025 0.000 1.038 159 V CA 1.136 63.428 62.300 -0.013 0.000 1.032 159 V CB -0.379 31.432 31.823 -0.020 0.000 0.675 159 V HN 0.172 nan 8.190 nan 0.000 0.467 160 L N 0.709 121.916 121.223 -0.028 0.000 2.109 160 L HA 0.018 4.358 4.340 0.000 0.000 0.207 160 L C 2.616 179.492 176.870 0.010 0.000 1.086 160 L CA 1.578 56.401 54.840 -0.029 0.000 0.760 160 L CB -1.127 40.903 42.059 -0.049 0.000 0.910 160 L HN 0.506 nan 8.230 nan 0.000 0.437 161 G N 0.034 108.875 108.800 0.067 0.000 2.470 161 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 161 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 161 G C 1.654 176.640 174.900 0.144 0.000 1.121 161 G CA 0.295 45.535 45.100 0.232 0.000 0.766 161 G HN 0.335 nan 8.290 nan 0.000 0.553 162 R N -0.609 119.912 120.500 0.035 0.000 2.317 162 R HA 0.315 4.655 4.340 0.000 0.000 0.208 162 R C 0.399 176.666 176.300 -0.056 0.000 0.914 162 R CA -0.405 55.685 56.100 -0.017 0.000 1.060 162 R CB 0.035 30.315 30.300 -0.033 0.000 1.015 162 R HN 0.282 nan 8.270 nan 0.000 0.498 163 L N 1.508 122.690 121.223 -0.070 0.000 2.476 163 L HA 0.201 4.541 4.340 0.000 0.000 0.255 163 L C -1.909 174.949 176.870 -0.020 0.000 1.218 163 L CA -2.024 52.738 54.840 -0.129 0.000 0.819 163 L CB -0.038 41.923 42.059 -0.162 0.000 1.119 163 L HN -0.223 nan 8.230 nan 0.000 0.485 164 P HA 0.015 nan 4.420 nan 0.000 0.267 164 P C -2.009 175.327 177.300 0.059 0.000 1.200 164 P CA -0.937 62.193 63.100 0.050 0.000 0.772 164 P CB 0.034 31.791 31.700 0.096 0.000 0.855 165 P HA -0.190 nan 4.420 nan 0.000 0.218 165 P C 0.670 177.987 177.300 0.029 0.000 1.148 165 P CA 1.547 64.673 63.100 0.043 0.000 0.822 165 P CB -0.083 31.627 31.700 0.016 0.000 0.784 166 D N -1.216 119.199 120.400 0.024 0.000 2.349 166 D HA -0.034 4.606 4.640 0.000 0.000 0.224 166 D C 0.076 176.381 176.300 0.008 0.000 1.029 166 D CA 0.199 54.203 54.000 0.008 0.000 0.879 166 D CB -1.413 39.391 40.800 0.007 0.000 0.906 166 D HN 0.002 nan 8.370 nan 0.000 0.528 167 T N 1.773 116.352 114.554 0.042 0.000 2.871 167 T HA 0.096 4.446 4.350 0.000 0.000 0.296 167 T C 0.358 175.035 174.700 -0.040 0.000 0.998 167 T CA -0.184 61.946 62.100 0.049 0.000 1.162 167 T CB 0.490 69.452 68.868 0.157 0.000 0.947 167 T HN -0.043 nan 8.240 nan 0.000 0.536 168 R N 2.413 122.858 120.500 -0.091 0.000 2.389 168 R HA 0.397 4.737 4.340 0.000 0.000 0.295 168 R C -0.548 175.551 176.300 -0.335 0.000 1.075 168 R CA -0.451 55.511 56.100 -0.229 0.000 1.005 168 R CB 0.438 30.595 30.300 -0.239 0.000 0.987 168 R HN 0.401 nan 8.270 nan 0.000 0.452 169 V N 5.334 125.011 119.914 -0.395 0.000 2.370 169 V HA 0.298 4.418 4.120 0.000 0.000 0.279 169 V C -0.876 174.939 176.094 -0.465 0.000 1.029 169 V CA -0.533 61.577 62.300 -0.316 0.000 0.870 169 V CB 0.737 32.466 31.823 -0.157 0.000 0.984 169 V HN 0.595 nan 8.190 nan 0.000 0.451 170 Y N 4.147 124.226 120.300 -0.370 0.000 2.447 170 Y HA 0.485 5.035 4.550 0.000 0.000 0.325 170 Y C 0.677 176.517 175.900 -0.100 0.000 0.976 170 Y CA -0.730 57.104 58.100 -0.443 0.000 1.280 170 Y CB 1.315 39.105 38.460 -1.117 0.000 1.104 170 Y HN 0.832 nan 8.280 nan 0.000 0.486 171 C N -1.034 118.472 119.300 0.343 0.000 2.328 171 C HA 0.799 5.259 4.460 0.000 0.000 0.378 171 C C 1.811 177.226 174.990 0.709 0.000 1.249 171 C CA 0.080 59.393 59.018 0.490 0.000 2.204 171 C CB 0.905 28.940 27.740 0.492 0.000 2.218 171 C HN 0.957 nan 8.230 nan 0.000 0.564 172 G N -1.189 108.024 108.800 0.689 0.000 2.421 172 G HA2 0.139 4.099 3.960 0.000 0.000 0.217 172 G HA3 0.139 4.099 3.960 0.000 0.000 0.217 172 G C 0.687 175.663 174.900 0.127 0.000 1.143 172 G CA 0.624 46.074 45.100 0.583 0.000 0.784 172 G HN 0.868 nan 8.290 nan 0.000 0.541 173 H N -1.116 118.045 119.070 0.152 0.000 2.865 173 H HA 0.339 4.895 4.556 0.000 0.000 0.372 173 H C -1.012 174.066 175.328 -0.416 0.000 1.173 173 H CA -0.730 55.017 56.048 -0.503 0.000 1.147 173 H CB 2.254 31.107 29.762 -1.514 0.000 1.805 173 H HN 0.032 nan 8.280 nan 0.000 0.553 174 E N 1.864 121.846 120.200 -0.363 0.000 1.892 174 E HA 0.083 4.433 4.350 0.000 0.000 0.271 174 E C -0.870 175.725 176.600 -0.007 0.000 1.146 174 E CA 0.014 56.373 56.400 -0.068 0.000 1.096 174 E CB -0.555 29.087 29.700 -0.097 0.000 1.155 174 E HN 0.373 nan 8.360 nan 0.000 0.458 175 Y N 0.988 121.250 120.300 -0.064 0.000 2.660 175 Y HA 0.179 4.729 4.550 0.000 0.000 0.254 175 Y C 1.637 177.510 175.900 -0.045 0.000 1.176 175 Y CA -0.374 57.646 58.100 -0.134 0.000 1.195 175 Y CB -0.060 38.198 38.460 -0.335 0.000 1.190 175 Y HN 0.260 nan 8.280 nan 0.000 0.535 176 T N 0.214 114.860 114.554 0.154 0.000 2.720 176 T HA -0.176 4.174 4.350 0.000 0.000 0.268 176 T C 2.126 176.868 174.700 0.070 0.000 1.037 176 T CA 1.687 63.867 62.100 0.135 0.000 1.144 176 T CB -0.126 68.838 68.868 0.160 0.000 0.864 176 T HN 0.279 nan 8.240 nan 0.000 0.444 177 I N 1.287 121.859 120.570 0.003 0.000 2.202 177 I HA -0.166 4.004 4.170 0.000 0.000 0.242 177 I C 2.407 178.531 176.117 0.012 0.000 1.091 177 I CA 1.298 62.581 61.300 -0.029 0.000 1.368 177 I CB -0.391 37.523 38.000 -0.143 0.000 1.058 177 I HN 0.324 nan 8.210 nan 0.000 0.410 178 N N 0.648 119.354 118.700 0.011 0.000 2.188 178 N HA -0.157 4.583 4.740 0.000 0.000 0.184 178 N C 1.521 177.099 175.510 0.114 0.000 1.018 178 N CA 0.861 53.941 53.050 0.050 0.000 0.858 178 N CB -0.086 38.394 38.487 -0.011 0.000 0.989 178 N HN 0.329 nan 8.380 nan 0.000 0.426 179 N N 1.304 120.075 118.700 0.118 0.000 2.120 179 N HA -0.094 4.647 4.740 0.000 0.000 0.188 179 N C 1.737 177.354 175.510 0.178 0.000 1.024 179 N CA 0.808 53.974 53.050 0.193 0.000 0.852 179 N CB -0.368 38.260 38.487 0.235 0.000 1.003 179 N HN 0.256 nan 8.380 nan 0.000 0.424 180 L N 0.886 122.169 121.223 0.101 0.000 2.156 180 L HA -0.048 4.292 4.340 0.000 0.000 0.208 180 L C 2.119 179.022 176.870 0.055 0.000 1.095 180 L CA 0.900 55.766 54.840 0.043 0.000 0.770 180 L CB -0.161 41.889 42.059 -0.015 0.000 0.914 180 L HN 0.101 nan 8.230 nan 0.000 0.439 181 K N -0.516 119.946 120.400 0.103 0.000 2.097 181 K HA -0.199 4.121 4.320 0.000 0.000 0.206 181 K C 2.055 178.747 176.600 0.153 0.000 1.049 181 K CA 1.476 57.854 56.287 0.152 0.000 0.933 181 K CB -0.228 32.394 32.500 0.203 0.000 0.717 181 K HN 0.104 nan 8.250 nan 0.000 0.442 182 F N 1.679 121.598 119.950 -0.051 0.000 2.146 182 F HA -0.115 4.412 4.527 0.000 0.000 0.298 182 F C 2.161 177.800 175.800 -0.269 0.000 1.096 182 F CA 1.175 58.934 58.000 -0.401 0.000 1.275 182 F CB -0.433 38.334 39.000 -0.388 0.000 1.008 182 F HN -0.042 nan 8.300 nan 0.000 0.480 183 A N 0.707 123.389 122.820 -0.231 0.000 1.940 183 A HA -0.245 4.075 4.320 0.000 0.000 0.219 183 A C 2.423 179.826 177.584 -0.303 0.000 1.176 183 A CA 1.839 53.697 52.037 -0.298 0.000 0.631 183 A CB -0.936 18.023 19.000 -0.068 0.000 0.814 183 A HN 0.485 nan 8.150 nan 0.000 0.446 184 R N -1.445 118.952 120.500 -0.172 0.000 2.120 184 R HA -0.209 4.131 4.340 0.000 0.000 0.234 184 R C 2.107 178.316 176.300 -0.151 0.000 1.123 184 R CA 1.871 57.903 56.100 -0.113 0.000 0.975 184 R CB -0.417 29.871 30.300 -0.020 0.000 0.866 184 R HN 0.775 nan 8.270 nan 0.000 0.446 185 H N -0.261 118.619 119.070 -0.318 0.000 2.326 185 H HA -0.042 4.514 4.556 0.000 0.000 0.301 185 H C 1.819 176.826 175.328 -0.535 0.000 1.081 185 H CA 2.048 57.897 56.048 -0.332 0.000 1.334 185 H CB -0.072 29.466 29.762 -0.373 0.000 1.385 185 H HN 0.001 nan 8.280 nan 0.000 0.504 186 V N 0.388 119.767 119.914 -0.892 0.000 2.343 186 V HA -0.150 3.970 4.120 0.000 0.000 0.247 186 V C 0.501 176.166 176.094 -0.715 0.000 1.051 186 V CA 2.024 63.611 62.300 -1.189 0.000 1.036 186 V CB -0.278 30.927 31.823 -1.030 0.000 0.654 186 V HN 0.482 nan 8.190 nan 0.000 0.451 187 E N -0.538 119.400 120.200 -0.437 0.000 3.037 187 E HA 0.219 4.569 4.350 0.000 0.000 0.220 187 E C -2.092 174.405 176.600 -0.171 0.000 1.142 187 E CA -1.494 54.756 56.400 -0.250 0.000 0.888 187 E CB 1.466 31.057 29.700 -0.181 0.000 1.329 187 E HN 0.345 nan 8.360 nan 0.000 0.409 188 P HA -0.134 nan 4.420 nan 0.000 0.219 188 P C 1.191 178.455 177.300 -0.059 0.000 1.146 188 P CA 0.853 63.897 63.100 -0.093 0.000 0.808 188 P CB 0.303 31.954 31.700 -0.081 0.000 0.779 189 G N -1.582 107.185 108.800 -0.056 0.000 3.284 189 G HA2 -0.048 3.912 3.960 0.000 0.000 0.236 189 G HA3 -0.048 3.912 3.960 0.000 0.000 0.236 189 G C 0.349 175.232 174.900 -0.029 0.000 1.158 189 G CA -0.064 45.014 45.100 -0.035 0.000 0.774 189 G HN 0.192 nan 8.290 nan 0.000 0.545 190 N N 1.180 119.859 118.700 -0.034 0.000 2.420 190 N HA 0.386 5.127 4.740 0.000 0.000 0.249 190 N C 1.235 176.744 175.510 -0.000 0.000 1.033 190 N CA 0.059 53.099 53.050 -0.017 0.000 0.944 190 N CB 1.593 40.065 38.487 -0.024 0.000 1.113 190 N HN -0.030 nan 8.380 nan 0.000 0.502 191 A N 3.825 126.649 122.820 0.008 0.000 2.014 191 A HA 0.031 4.351 4.320 0.000 0.000 0.218 191 A C 2.007 179.610 177.584 0.031 0.000 1.163 191 A CA 1.436 53.483 52.037 0.016 0.000 0.652 191 A CB -0.466 18.542 19.000 0.013 0.000 0.808 191 A HN 0.724 nan 8.150 nan 0.000 0.449 192 A N 0.194 123.043 122.820 0.048 0.000 1.933 192 A HA -0.074 4.246 4.320 0.000 0.000 0.218 192 A C 2.062 179.708 177.584 0.102 0.000 1.175 192 A CA 1.438 53.529 52.037 0.090 0.000 0.628 192 A CB -0.553 18.522 19.000 0.125 0.000 0.814 192 A HN 0.490 nan 8.150 nan 0.000 0.444 193 I N -0.940 119.679 120.570 0.081 0.000 2.179 193 I HA -0.294 3.876 4.170 0.000 0.000 0.242 193 I C 2.816 178.932 176.117 -0.002 0.000 1.088 193 I CA 1.575 62.895 61.300 0.032 0.000 1.357 193 I CB -0.308 37.700 38.000 0.013 0.000 1.051 193 I HN 0.285 nan 8.210 nan 0.000 0.409 194 R N 0.332 120.840 120.500 0.013 0.000 2.081 194 R HA -0.148 4.193 4.340 0.000 0.000 0.235 194 R C 2.257 178.576 176.300 0.031 0.000 1.131 194 R CA 1.190 57.302 56.100 0.019 0.000 0.960 194 R CB -0.183 30.127 30.300 0.018 0.000 0.856 194 R HN 0.340 nan 8.270 nan 0.000 0.436 195 E N 0.566 120.787 120.200 0.035 0.000 2.107 195 E HA -0.168 4.182 4.350 0.000 0.000 0.191 195 E C 1.805 178.445 176.600 0.067 0.000 0.982 195 E CA 0.960 57.392 56.400 0.052 0.000 0.809 195 E CB -0.025 29.700 29.700 0.041 0.000 0.756 195 E HN 0.054 nan 8.360 nan 0.000 0.459 196 K N 1.127 121.533 120.400 0.010 0.000 2.148 196 K HA -0.105 4.215 4.320 0.000 0.000 0.204 196 K C 2.008 178.655 176.600 0.078 0.000 1.050 196 K CA 0.414 56.686 56.287 -0.026 0.000 0.942 196 K CB -0.355 31.942 32.500 -0.339 0.000 0.724 196 K HN 0.034 nan 8.250 nan 0.000 0.446 197 L N 0.225 121.466 121.223 0.030 0.000 2.056 197 L HA 0.026 4.366 4.340 0.000 0.000 0.207 197 L C 2.011 178.933 176.870 0.087 0.000 1.078 197 L CA 2.083 56.952 54.840 0.049 0.000 0.749 197 L CB -0.985 41.089 42.059 0.025 0.000 0.901 197 L HN 0.204 nan 8.230 nan 0.000 0.433 198 A N -1.207 121.673 122.820 0.101 0.000 1.877 198 A HA -0.276 4.044 4.320 0.000 0.000 0.216 198 A C 2.173 179.846 177.584 0.149 0.000 1.186 198 A CA 1.627 53.726 52.037 0.104 0.000 0.620 198 A CB -1.517 17.541 19.000 0.098 0.000 0.822 198 A HN 0.730 nan 8.150 nan 0.000 0.443 199 W N 0.737 122.039 121.300 0.003 0.000 2.338 199 W HA -0.160 4.500 4.660 0.000 0.000 0.304 199 W C 2.369 178.901 176.519 0.022 0.000 1.212 199 W CA 2.392 59.744 57.345 0.012 0.000 1.264 199 W CB -0.131 29.331 29.460 0.004 0.000 1.142 199 W HN 0.347 nan 8.180 nan 0.000 0.512 200 A N 0.327 123.232 122.820 0.143 0.000 1.930 200 A HA -0.163 4.157 4.320 0.000 0.000 0.217 200 A C 1.932 179.465 177.584 -0.085 0.000 1.175 200 A CA 1.827 53.830 52.037 -0.057 0.000 0.627 200 A CB -0.651 18.412 19.000 0.105 0.000 0.815 200 A HN 0.373 nan 8.150 nan 0.000 0.443 201 K N -0.651 119.742 120.400 -0.012 0.000 2.097 201 K HA -0.156 4.165 4.320 0.000 0.000 0.205 201 K C 2.072 178.678 176.600 0.011 0.000 1.050 201 K CA 1.428 57.736 56.287 0.034 0.000 0.938 201 K CB -0.045 32.482 32.500 0.045 0.000 0.718 201 K HN 0.487 nan 8.250 nan 0.000 0.442 202 E N 1.456 121.615 120.200 -0.069 0.000 2.072 202 E HA -0.154 4.196 4.350 0.000 0.000 0.191 202 E C 1.633 178.131 176.600 -0.169 0.000 0.985 202 E CA 1.472 57.809 56.400 -0.104 0.000 0.801 202 E CB 0.147 29.781 29.700 -0.111 0.000 0.750 202 E HN -0.017 nan 8.360 nan 0.000 0.452 203 K N -0.306 119.895 120.400 -0.332 0.000 2.097 203 K HA -0.166 4.154 4.320 0.000 0.000 0.206 203 K C 2.177 178.725 176.600 -0.086 0.000 1.049 203 K CA 1.243 57.338 56.287 -0.321 0.000 0.933 203 K CB -0.709 31.431 32.500 -0.600 0.000 0.717 203 K HN 0.296 nan 8.250 nan 0.000 0.442 204 Y N 1.696 121.905 120.300 -0.150 0.000 2.224 204 Y HA -0.190 4.360 4.550 0.000 0.000 0.289 204 Y C 2.707 178.573 175.900 -0.056 0.000 1.146 204 Y CA 1.465 59.523 58.100 -0.070 0.000 1.182 204 Y CB -0.475 37.959 38.460 -0.042 0.000 0.983 204 Y HN 0.036 nan 8.280 nan 0.000 0.524 205 S N 0.190 115.871 115.700 -0.032 0.000 2.382 205 S HA -0.153 4.317 4.470 0.000 0.000 0.228 205 S C 1.836 176.368 174.600 -0.113 0.000 1.027 205 S CA 1.529 59.667 58.200 -0.103 0.000 0.991 205 S CB -0.834 62.342 63.200 -0.041 0.000 0.823 205 S HN 0.569 nan 8.310 nan 0.000 0.469 206 I N -2.418 118.098 120.570 -0.089 0.000 3.793 206 I HA 0.454 4.624 4.170 0.000 0.000 0.315 206 I C 1.220 177.296 176.117 -0.068 0.000 1.275 206 I CA 0.395 61.651 61.300 -0.073 0.000 1.214 206 I CB -0.459 37.505 38.000 -0.059 0.000 1.018 206 I HN 0.359 nan 8.210 nan 0.000 0.439 207 G N 1.437 110.189 108.800 -0.081 0.000 2.147 207 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 207 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 207 G C -0.235 174.665 174.900 0.000 0.000 1.005 207 G CA 0.057 45.127 45.100 -0.051 0.000 0.713 207 G HN 0.654 nan 8.290 nan 0.000 0.515 208 E N 0.318 120.515 120.200 -0.006 0.000 2.191 208 E HA 0.467 4.817 4.350 0.000 0.000 0.274 208 E C -2.364 174.261 176.600 0.043 0.000 0.948 208 E CA -2.111 54.297 56.400 0.013 0.000 0.802 208 E CB 1.628 31.312 29.700 -0.027 0.000 1.137 208 E HN 0.139 nan 8.360 nan 0.000 0.397 209 P HA -0.024 nan 4.420 nan 0.000 0.270 209 P C 0.444 177.794 177.300 0.082 0.000 1.223 209 P CA -0.013 63.164 63.100 0.129 0.000 0.785 209 P CB 0.525 32.215 31.700 -0.015 0.000 0.923 210 T N -3.081 111.567 114.554 0.156 0.000 3.086 210 T HA 0.208 4.558 4.350 0.000 0.000 0.250 210 T C 0.539 175.426 174.700 0.311 0.000 1.074 210 T CA -0.203 62.045 62.100 0.246 0.000 0.988 210 T CB -0.775 68.254 68.868 0.270 0.000 0.988 210 T HN 0.229 nan 8.240 nan 0.000 0.530 211 V N -0.432 119.565 119.914 0.140 0.000 2.713 211 V HA 0.757 4.877 4.120 0.000 0.000 0.307 211 V C -2.543 173.548 176.094 -0.005 0.000 1.052 211 V CA -2.670 59.648 62.300 0.029 0.000 0.967 211 V CB 1.179 33.007 31.823 0.007 0.000 1.019 211 V HN 0.044 nan 8.190 nan 0.000 0.459 212 P HA 0.403 nan 4.420 nan 0.000 0.278 212 P C -0.287 176.882 177.300 -0.218 0.000 1.258 212 P CA -0.171 62.626 63.100 -0.506 0.000 0.811 212 P CB 1.564 32.612 31.700 -1.086 0.000 1.063 213 S N -0.085 115.500 115.700 -0.191 0.000 2.713 213 S HA 0.759 5.229 4.470 0.000 0.000 0.296 213 S C 0.019 174.528 174.600 -0.152 0.000 1.114 213 S CA -0.371 57.770 58.200 -0.098 0.000 0.997 213 S CB 0.480 63.707 63.200 0.045 0.000 1.249 213 S HN 0.728 nan 8.310 nan 0.000 0.534 214 T N -1.986 112.505 114.554 -0.106 0.000 2.906 214 T HA 0.547 4.897 4.350 0.000 0.000 0.295 214 T C 0.998 175.640 174.700 -0.095 0.000 1.075 214 T CA -0.979 61.059 62.100 -0.103 0.000 1.005 214 T CB 0.823 69.643 68.868 -0.080 0.000 1.136 214 T HN 0.438 nan 8.240 nan 0.000 0.498 215 L N 1.158 122.344 121.223 -0.063 0.000 2.042 215 L HA -0.055 4.285 4.340 0.000 0.000 0.210 215 L C 3.179 180.060 176.870 0.019 0.000 1.076 215 L CA 1.839 56.650 54.840 -0.048 0.000 0.749 215 L CB -0.947 41.133 42.059 0.035 0.000 0.893 215 L HN 0.968 nan 8.230 nan 0.000 0.432 216 A N -0.074 122.771 122.820 0.042 0.000 1.908 216 A HA -0.242 4.079 4.320 0.000 0.000 0.218 216 A C 2.162 179.714 177.584 -0.053 0.000 1.181 216 A CA 1.834 53.904 52.037 0.055 0.000 0.627 216 A CB -0.453 18.550 19.000 0.005 0.000 0.818 216 A HN 0.474 nan 8.150 nan 0.000 0.445 217 E N -0.455 119.655 120.200 -0.151 0.000 2.077 217 E HA -0.171 4.179 4.350 0.000 0.000 0.193 217 E C 1.971 178.093 176.600 -0.797 0.000 0.989 217 E CA 1.045 57.248 56.400 -0.330 0.000 0.800 217 E CB -0.136 29.465 29.700 -0.166 0.000 0.746 217 E HN 0.537 nan 8.360 nan 0.000 0.452 218 E N 0.314 120.167 120.200 -0.579 0.000 2.118 218 E HA -0.179 4.171 4.350 0.000 0.000 0.195 218 E C 1.793 178.059 176.600 -0.556 0.000 0.992 218 E CA 0.911 56.925 56.400 -0.644 0.000 0.804 218 E CB -0.265 29.192 29.700 -0.405 0.000 0.741 218 E HN 0.282 nan 8.360 nan 0.000 0.458 219 F N 1.016 120.796 119.950 -0.283 0.000 2.451 219 F HA -0.114 4.413 4.527 0.000 0.000 0.299 219 F C 2.609 178.290 175.800 -0.199 0.000 1.101 219 F CA 1.490 59.378 58.000 -0.187 0.000 1.436 219 F CB -0.503 38.420 39.000 -0.128 0.000 1.074 219 F HN 0.065 nan 8.300 nan 0.000 0.553 220 T N -2.819 111.643 114.554 -0.153 0.000 3.035 220 T HA -0.127 4.223 4.350 0.000 0.000 0.259 220 T C 1.255 175.918 174.700 -0.062 0.000 1.078 220 T CA 1.281 63.316 62.100 -0.108 0.000 1.132 220 T CB -0.482 68.330 68.868 -0.094 0.000 0.900 220 T HN 0.420 nan 8.240 nan 0.000 0.480 221 Y N -1.028 119.273 120.300 0.003 0.000 2.610 221 Y HA 0.526 5.076 4.550 0.000 0.000 0.254 221 Y C 0.051 175.941 175.900 -0.016 0.000 1.110 221 Y CA -1.975 56.117 58.100 -0.014 0.000 1.238 221 Y CB -0.651 37.804 38.460 -0.007 0.000 1.322 221 Y HN 0.061 nan 8.280 nan 0.000 0.547 222 N N 4.656 123.434 118.700 0.129 0.000 2.420 222 N HA 0.212 4.952 4.740 0.000 0.000 0.249 222 N C -1.861 173.673 175.510 0.039 0.000 1.033 222 N CA -2.457 50.691 53.050 0.164 0.000 0.944 222 N CB 1.703 40.255 38.487 0.108 0.000 1.113 222 N HN 0.025 nan 8.380 nan 0.000 0.502 223 P HA -0.113 nan 4.420 nan 0.000 0.218 223 P C 1.027 178.186 177.300 -0.235 0.000 1.148 223 P CA 1.269 64.226 63.100 -0.238 0.000 0.822 223 P CB 0.026 31.465 31.700 -0.435 0.000 0.784 224 F N -0.860 119.142 119.950 0.087 0.000 2.259 224 F HA 0.012 4.540 4.527 0.000 0.000 0.298 224 F C 2.579 178.396 175.800 0.028 0.000 1.088 224 F CA 0.901 58.948 58.000 0.078 0.000 1.358 224 F CB -1.077 37.979 39.000 0.093 0.000 1.040 224 F HN -0.225 nan 8.300 nan 0.000 0.505 225 M N -0.332 119.334 119.600 0.110 0.000 2.476 225 M HA -0.024 4.456 4.480 0.000 0.000 0.262 225 M C 1.059 177.424 176.300 0.110 0.000 1.079 225 M CA 1.281 56.565 55.300 -0.027 0.000 1.104 225 M CB -0.728 31.633 32.600 -0.399 0.000 1.409 225 M HN 0.075 nan 8.290 nan 0.000 0.467 226 R N 0.641 121.189 120.500 0.080 0.000 2.586 226 R HA 0.123 4.463 4.340 0.000 0.000 0.306 226 R C 1.650 177.981 176.300 0.052 0.000 1.079 226 R CA -0.175 55.975 56.100 0.084 0.000 1.083 226 R CB -0.030 30.288 30.300 0.029 0.000 1.306 226 R HN 0.260 nan 8.270 nan 0.000 0.567 227 V N -2.237 117.720 119.914 0.072 0.000 3.241 227 V HA -0.104 4.016 4.120 0.000 0.000 0.269 227 V C 1.531 177.656 176.094 0.053 0.000 1.151 227 V CA 1.158 63.495 62.300 0.062 0.000 1.158 227 V CB -0.416 31.464 31.823 0.096 0.000 0.764 227 V HN 0.217 nan 8.190 nan 0.000 0.508 228 R N 0.046 120.578 120.500 0.055 0.000 2.317 228 R HA 0.218 4.558 4.340 0.000 0.000 0.208 228 R C 0.232 176.542 176.300 0.017 0.000 0.914 228 R CA -0.086 56.033 56.100 0.032 0.000 1.060 228 R CB 0.158 30.474 30.300 0.027 0.000 1.015 228 R HN 0.496 nan 8.270 nan 0.000 0.498 229 E N 1.533 121.744 120.200 0.017 0.000 2.259 229 E HA 0.036 4.386 4.350 0.000 0.000 0.281 229 E C 0.428 177.027 176.600 -0.002 0.000 1.037 229 E CA 0.002 56.404 56.400 0.003 0.000 0.854 229 E CB 1.176 30.875 29.700 -0.000 0.000 1.051 229 E HN 0.080 nan 8.360 nan 0.000 0.409 230 K N 1.041 121.438 120.400 -0.006 0.000 2.160 230 K HA -0.172 4.148 4.320 0.000 0.000 0.206 230 K C 1.823 178.420 176.600 -0.006 0.000 1.047 230 K CA 1.902 58.185 56.287 -0.005 0.000 0.930 230 K CB -0.279 32.216 32.500 -0.008 0.000 0.720 230 K HN 0.563 nan 8.250 nan 0.000 0.450 231 T N -0.384 114.162 114.554 -0.014 0.000 2.746 231 T HA -0.101 4.249 4.350 0.000 0.000 0.267 231 T C 2.193 176.886 174.700 -0.012 0.000 1.039 231 T CA 1.246 63.335 62.100 -0.019 0.000 1.142 231 T CB -0.669 68.176 68.868 -0.038 0.000 0.866 231 T HN -0.044 nan 8.240 nan 0.000 0.444 232 V N 1.972 121.872 119.914 -0.022 0.000 2.358 232 V HA -0.167 3.953 4.120 0.000 0.000 0.246 232 V C 2.948 179.062 176.094 0.033 0.000 1.047 232 V CA 1.685 63.973 62.300 -0.020 0.000 1.035 232 V CB -0.870 30.924 31.823 -0.049 0.000 0.658 232 V HN 0.509 nan 8.190 nan 0.000 0.452 233 Q N -0.362 119.451 119.800 0.022 0.000 2.050 233 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 233 Q C 2.383 178.396 176.000 0.021 0.000 0.980 233 Q CA 1.793 57.611 55.803 0.025 0.000 0.840 233 Q CB -0.214 28.534 28.738 0.016 0.000 0.898 233 Q HN 0.679 nan 8.270 nan 0.000 0.424 234 Q N -0.585 119.224 119.800 0.016 0.000 2.124 234 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 234 Q C 1.904 177.904 176.000 0.001 0.000 0.977 234 Q CA 1.444 57.249 55.803 0.004 0.000 0.850 234 Q CB -0.153 28.584 28.738 -0.000 0.000 0.901 234 Q HN 0.479 nan 8.270 nan 0.000 0.429 235 H N 0.100 119.133 119.070 -0.063 0.000 2.353 235 H HA -0.057 4.499 4.556 0.000 0.000 0.300 235 H C 1.754 177.052 175.328 -0.050 0.000 1.090 235 H CA 1.785 57.783 56.048 -0.082 0.000 1.327 235 H CB 0.012 29.694 29.762 -0.135 0.000 1.383 235 H HN 0.238 nan 8.280 nan 0.000 0.508 236 A N -0.474 122.336 122.820 -0.018 0.000 2.067 236 A HA 0.210 4.530 4.320 0.000 0.000 0.217 236 A C 1.946 179.500 177.584 -0.050 0.000 1.156 236 A CA 0.950 52.971 52.037 -0.028 0.000 0.683 236 A CB -0.777 18.258 19.000 0.058 0.000 0.808 236 A HN 0.871 nan 8.150 nan 0.000 0.455 237 G N -0.833 107.940 108.800 -0.046 0.000 2.182 237 G HA2 -0.152 3.808 3.960 0.000 0.000 0.248 237 G HA3 -0.152 3.808 3.960 0.000 0.000 0.248 237 G C -0.309 174.585 174.900 -0.009 0.000 1.042 237 G CA 0.408 45.488 45.100 -0.034 0.000 0.775 237 G HN 0.501 nan 8.290 nan 0.000 0.501 238 E N -1.176 119.026 120.200 0.003 0.000 2.410 238 E HA 0.708 5.058 4.350 0.000 0.000 0.269 238 E C 0.701 177.308 176.600 0.012 0.000 0.937 238 E CA 0.017 56.425 56.400 0.013 0.000 0.793 238 E CB 1.334 31.050 29.700 0.026 0.000 1.314 238 E HN 0.490 nan 8.360 nan 0.000 0.447 239 T N -2.796 111.766 114.554 0.013 0.000 3.288 239 T HA 0.228 4.578 4.350 0.000 0.000 0.293 239 T C -0.332 174.376 174.700 0.013 0.000 1.008 239 T CA -0.521 61.585 62.100 0.011 0.000 0.929 239 T CB -0.146 68.726 68.868 0.006 0.000 1.152 239 T HN 0.444 nan 8.240 nan 0.000 0.517 240 D N -0.183 120.229 120.400 0.020 0.000 2.602 240 D HA 0.281 4.921 4.640 0.000 0.000 0.236 240 D C -2.639 173.681 176.300 0.033 0.000 1.209 240 D CA -1.618 52.395 54.000 0.022 0.000 0.831 240 D CB 1.941 42.753 40.800 0.019 0.000 1.478 240 D HN -0.203 nan 8.370 nan 0.000 0.438 241 P HA -0.072 nan 4.420 nan 0.000 0.217 241 P C 1.719 179.057 177.300 0.064 0.000 1.150 241 P CA 0.550 63.681 63.100 0.051 0.000 0.832 241 P CB 0.329 32.057 31.700 0.046 0.000 0.787 242 V N 0.448 120.393 119.914 0.052 0.000 2.307 242 V HA -0.212 3.908 4.120 0.000 0.000 0.245 242 V C 2.736 178.877 176.094 0.078 0.000 1.045 242 V CA 2.701 65.037 62.300 0.060 0.000 1.024 242 V CB -2.133 29.712 31.823 0.036 0.000 0.651 242 V HN 0.268 nan 8.190 nan 0.000 0.449 243 T N -2.622 111.970 114.554 0.063 0.000 2.788 243 T HA -0.217 4.133 4.350 0.000 0.000 0.268 243 T C 1.806 176.554 174.700 0.081 0.000 1.044 243 T CA 2.035 64.175 62.100 0.066 0.000 1.139 243 T CB -0.778 68.118 68.868 0.046 0.000 0.867 243 T HN 0.438 nan 8.240 nan 0.000 0.454 244 T N 1.934 116.534 114.554 0.078 0.000 2.652 244 T HA -0.074 4.276 4.350 0.000 0.000 0.267 244 T C 1.876 176.653 174.700 0.129 0.000 1.039 244 T CA 1.785 63.936 62.100 0.086 0.000 1.153 244 T CB -0.497 68.412 68.868 0.068 0.000 0.863 244 T HN 0.336 nan 8.240 nan 0.000 0.428 245 M N 1.272 120.968 119.600 0.161 0.000 2.108 245 M HA -0.065 4.415 4.480 0.000 0.000 0.261 245 M C 2.186 178.664 176.300 0.297 0.000 1.066 245 M CA 1.636 57.095 55.300 0.266 0.000 1.107 245 M CB -0.333 32.424 32.600 0.263 0.000 1.356 245 M HN 0.039 nan 8.290 nan 0.000 0.406 246 R N -0.496 120.143 120.500 0.231 0.000 2.081 246 R HA -0.128 4.212 4.340 0.000 0.000 0.235 246 R C 2.013 178.392 176.300 0.133 0.000 1.131 246 R CA 1.713 57.936 56.100 0.205 0.000 0.960 246 R CB -0.481 29.910 30.300 0.152 0.000 0.856 246 R HN 0.513 nan 8.270 nan 0.000 0.436 247 A N 0.029 122.922 122.820 0.121 0.000 1.898 247 A HA -0.065 4.255 4.320 0.000 0.000 0.216 247 A C 2.216 179.879 177.584 0.133 0.000 1.181 247 A CA 1.398 53.496 52.037 0.101 0.000 0.620 247 A CB -0.364 18.684 19.000 0.081 0.000 0.819 247 A HN 0.226 nan 8.150 nan 0.000 0.442 248 V N -0.052 119.962 119.914 0.168 0.000 2.427 248 V HA -0.183 3.937 4.120 0.000 0.000 0.248 248 V C 2.624 178.858 176.094 0.233 0.000 1.051 248 V CA 2.200 64.627 62.300 0.212 0.000 1.048 248 V CB -0.793 31.082 31.823 0.087 0.000 0.666 248 V HN 0.606 nan 8.190 nan 0.000 0.456 249 R N 0.592 121.224 120.500 0.220 0.000 2.090 249 R HA -0.043 4.297 4.340 0.000 0.000 0.228 249 R C 2.353 178.567 176.300 -0.143 0.000 1.110 249 R CA 1.441 57.536 56.100 -0.007 0.000 0.973 249 R CB -0.407 29.587 30.300 -0.509 0.000 0.869 249 R HN 0.405 nan 8.270 nan 0.000 0.440 250 R N -0.042 120.416 120.500 -0.069 0.000 2.096 250 R HA -0.125 4.215 4.340 0.000 0.000 0.235 250 R C 2.203 178.493 176.300 -0.018 0.000 1.127 250 R CA 1.695 57.763 56.100 -0.053 0.000 0.968 250 R CB -0.300 29.998 30.300 -0.002 0.000 0.861 250 R HN 0.429 nan 8.270 nan 0.000 0.440 251 E N 1.200 121.430 120.200 0.050 0.000 2.051 251 E HA -0.242 4.108 4.350 0.000 0.000 0.192 251 E C 1.938 178.524 176.600 -0.023 0.000 0.991 251 E CA 1.313 57.785 56.400 0.119 0.000 0.799 251 E CB 0.091 29.970 29.700 0.298 0.000 0.748 251 E HN 0.126 nan 8.360 nan 0.000 0.449 252 K N 0.224 120.402 120.400 -0.370 0.000 2.097 252 K HA -0.181 4.140 4.320 0.000 0.000 0.206 252 K C 1.607 178.018 176.600 -0.315 0.000 1.049 252 K CA 1.770 57.564 56.287 -0.821 0.000 0.933 252 K CB 0.029 31.861 32.500 -1.113 0.000 0.717 252 K HN 0.106 nan 8.250 nan 0.000 0.442 253 D N 0.641 120.913 120.400 -0.214 0.000 2.182 253 D HA -0.153 4.487 4.640 0.000 0.000 0.201 253 D C 1.297 177.554 176.300 -0.071 0.000 0.986 253 D CA 1.254 55.166 54.000 -0.147 0.000 0.847 253 D CB 0.089 40.802 40.800 -0.146 0.000 0.942 253 D HN 0.410 nan 8.370 nan 0.000 0.467 254 Q N -1.083 118.702 119.800 -0.024 0.000 2.282 254 Q HA 0.102 4.442 4.340 0.000 0.000 0.206 254 Q C -0.022 176.015 176.000 0.062 0.000 0.878 254 Q CA -0.490 55.321 55.803 0.014 0.000 0.944 254 Q CB 0.460 29.215 28.738 0.028 0.000 1.100 254 Q HN 0.131 nan 8.270 nan 0.000 0.509 255 F N 2.431 122.323 119.950 -0.096 0.000 2.538 255 F HA 0.107 4.634 4.527 0.000 0.000 0.371 255 F C 0.225 175.983 175.800 -0.070 0.000 1.087 255 F CA -0.145 57.812 58.000 -0.073 0.000 1.250 255 F CB 0.499 39.462 39.000 -0.061 0.000 1.110 255 F HN -0.311 nan 8.300 nan 0.000 0.570 256 K N 7.230 127.218 120.400 -0.686 0.000 2.262 256 K HA 0.234 4.554 4.320 0.000 0.000 0.282 256 K C -0.379 175.723 176.600 -0.829 0.000 1.066 256 K CA -0.737 55.218 56.287 -0.554 0.000 0.901 256 K CB 0.632 32.921 32.500 -0.351 0.000 1.089 256 K HN 0.558 nan 8.250 nan 0.000 0.476 257 M N 5.209 124.543 119.600 -0.443 0.000 2.246 257 M HA 0.123 4.603 4.480 0.000 0.000 0.350 257 M C -1.919 174.267 176.300 -0.191 0.000 1.406 257 M CA -1.655 53.493 55.300 -0.253 0.000 1.089 257 M CB -0.343 32.219 32.600 -0.063 0.000 1.782 257 M HN 0.352 nan 8.290 nan 0.000 0.457 258 P HA 0.181 nan 4.420 nan 0.000 0.272 258 P C 0.325 177.609 177.300 -0.027 0.000 1.230 258 P CA -0.332 62.730 63.100 -0.063 0.000 0.788 258 P CB 0.563 32.265 31.700 0.002 0.000 0.949 259 R N 0.736 121.226 120.500 -0.018 0.000 2.320 259 R HA 0.173 4.513 4.340 0.000 0.000 0.211 259 R C -0.357 175.949 176.300 0.011 0.000 0.931 259 R CA 0.572 56.668 56.100 -0.005 0.000 1.071 259 R CB -0.443 29.852 30.300 -0.007 0.000 1.025 259 R HN 0.438 nan 8.270 nan 0.000 0.495 260 D N 0.000 120.411 120.400 0.018 0.000 6.856 260 D HA 0.000 4.640 4.640 0.000 0.000 0.175 260 D CA 0.000 54.016 54.000 0.027 0.000 0.868 260 D CB 0.000 40.815 40.800 0.025 0.000 0.688 260 D HN 0.000 nan 8.370 nan 0.000 0.683