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 3pqa_1_D DATA FIRST_RESID 10 DATA SEQUENCE NREDMDVINP YSLEVIKKIP ALSREEAKEA IDTAEKYKEV MKNLPITKRY DATA SEQUENCE NILMNIAKQI KEKKEELAKI LAIDAGKPIK QARVEVERSI GTFKLAAFYV DATA SEQUENCE KEHRDEVIPS DDRLIFTRRE PVGIVGAITP FNFPLNLSAH KIAPAIATGN DATA SEQUENCE VIVHHPSSKA PLVCIELAKI IENALKKYNV PLGVYNLLTG AGEVVGDEIV DATA SEQUENCE VNEKVNMISF TGSSKVGELI TKKAGFKKIA LELGGVNPNI VLKDADLNKA DATA SEQUENCE VNALIKGSFI YAGQVCISVG MILVDESIAD KFIEMFVNKA KVLNVGNPLD DATA SEQUENCE EKTDVGPLIS VEHAEWVEKV VEKAIDEGGK LLLGGKRDKA LFYPTILEVD DATA SEQUENCE RDNILCKTET FAPVIPIIRT NEEEMIDIAN STEYGLHSAI FTNDINKSLK DATA SEQUENCE FAENLEFGGV VINDSSLFRQ DNMPFGGVKK SGLGREGVKY AMEEMSNIKT DATA SEQUENCE IIISKA 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.515 175.510 0.008 0.000 1.280 10 N CA 0.000 53.055 53.050 0.008 0.000 0.885 10 N CB 0.000 38.492 38.487 0.008 0.000 1.341 11 R N 1.156 121.661 120.500 0.009 0.000 2.441 11 R HA 0.256 4.596 4.340 -0.000 0.000 0.284 11 R C -0.531 175.775 176.300 0.009 0.000 1.070 11 R CA 0.090 56.196 56.100 0.009 0.000 1.047 11 R CB 0.777 31.083 30.300 0.010 0.000 1.016 11 R HN 0.186 nan 8.270 nan 0.000 0.477 12 E N 1.932 122.137 120.200 0.009 0.000 2.373 12 E HA 0.060 4.410 4.350 -0.000 0.000 0.233 12 E C -0.443 176.163 176.600 0.010 0.000 1.035 12 E CA -0.211 56.194 56.400 0.009 0.000 0.930 12 E CB 0.673 30.378 29.700 0.008 0.000 1.278 12 E HN 0.472 nan 8.360 nan 0.000 0.452 13 D N 1.097 121.504 120.400 0.012 0.000 2.269 13 D HA 0.031 4.671 4.640 -0.000 0.000 0.220 13 D C 0.490 176.799 176.300 0.014 0.000 0.962 13 D CA 0.692 54.700 54.000 0.013 0.000 0.884 13 D CB 0.577 41.386 40.800 0.015 0.000 1.023 13 D HN 0.311 nan 8.370 nan 0.000 0.484 14 M N 1.526 121.135 119.600 0.015 0.000 2.321 14 M HA 0.198 4.678 4.480 -0.000 0.000 0.315 14 M C -1.576 174.733 176.300 0.014 0.000 1.052 14 M CA -0.681 54.629 55.300 0.017 0.000 0.936 14 M CB 2.175 34.789 32.600 0.023 0.000 1.639 14 M HN -0.340 nan 8.290 nan 0.000 0.433 15 D N 3.278 123.686 120.400 0.013 0.000 2.424 15 D HA 0.246 4.886 4.640 -0.000 0.000 0.244 15 D C -0.768 175.539 176.300 0.012 0.000 1.134 15 D CA 0.241 54.248 54.000 0.012 0.000 0.881 15 D CB 1.217 42.024 40.800 0.011 0.000 1.191 15 D HN 0.314 nan 8.370 nan 0.000 0.445 16 V N 3.927 123.848 119.914 0.012 0.000 2.417 16 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 16 V C 0.122 176.224 176.094 0.014 0.000 1.024 16 V CA -0.842 61.466 62.300 0.013 0.000 0.861 16 V CB 1.685 33.516 31.823 0.014 0.000 0.985 16 V HN 0.327 nan 8.190 nan 0.000 0.436 17 I N 3.661 124.239 120.570 0.014 0.000 2.493 17 I HA 0.378 4.548 4.170 -0.000 0.000 0.298 17 I C 0.125 176.259 176.117 0.027 0.000 0.998 17 I CA -0.696 60.613 61.300 0.016 0.000 1.137 17 I CB 1.782 39.787 38.000 0.008 0.000 1.310 17 I HN 0.575 nan 8.210 nan 0.000 0.445 18 N N 8.482 127.204 118.700 0.038 0.000 2.401 18 N HA 0.173 4.913 4.740 -0.000 0.000 0.255 18 N C -1.792 173.760 175.510 0.070 0.000 1.110 18 N CA -1.667 51.420 53.050 0.061 0.000 0.949 18 N CB 1.371 39.901 38.487 0.072 0.000 1.110 18 N HN 0.290 nan 8.380 nan 0.000 0.490 19 P HA -0.098 nan 4.420 nan 0.000 0.230 19 P C 0.710 178.078 177.300 0.113 0.000 1.158 19 P CA 0.760 63.903 63.100 0.072 0.000 0.769 19 P CB 0.103 31.839 31.700 0.061 0.000 0.807 20 Y N 1.775 122.086 120.300 0.018 0.000 2.262 20 Y HA -0.053 4.497 4.550 0.000 0.000 0.295 20 Y C 2.557 178.467 175.900 0.016 0.000 1.121 20 Y CA 1.963 60.072 58.100 0.016 0.000 1.144 20 Y CB -0.319 38.150 38.460 0.014 0.000 1.043 20 Y HN -0.020 nan 8.280 nan 0.000 0.528 21 S N -0.792 114.946 115.700 0.065 0.000 2.524 21 S HA 0.070 4.540 4.470 -0.000 0.000 0.216 21 S C 1.151 175.735 174.600 -0.027 0.000 0.987 21 S CA 0.612 58.805 58.200 -0.012 0.000 0.909 21 S CB -0.211 63.036 63.200 0.078 0.000 0.781 21 S HN 0.516 nan 8.310 nan 0.000 0.521 22 L N -0.369 120.851 121.223 -0.006 0.000 5.051 22 L HA -0.212 4.128 4.340 -0.000 0.000 0.432 22 L C -0.030 176.844 176.870 0.006 0.000 1.055 22 L CA 0.801 55.639 54.840 -0.004 0.000 1.095 22 L CB -2.031 40.015 42.059 -0.021 0.000 1.957 22 L HN 0.476 nan 8.230 nan 0.000 0.727 23 E N 0.456 120.665 120.200 0.015 0.000 2.398 23 E HA 0.261 4.611 4.350 -0.000 0.000 0.263 23 E C 0.167 176.778 176.600 0.018 0.000 1.046 23 E CA -0.428 55.982 56.400 0.016 0.000 0.908 23 E CB 1.375 31.089 29.700 0.022 0.000 0.963 23 E HN 0.004 nan 8.360 nan 0.000 0.431 24 V N 5.048 124.971 119.914 0.014 0.000 2.446 24 V HA -0.042 4.078 4.120 -0.000 0.000 0.276 24 V C 1.318 177.422 176.094 0.016 0.000 1.030 24 V CA 0.434 62.743 62.300 0.014 0.000 1.033 24 V CB 0.116 31.946 31.823 0.011 0.000 0.993 24 V HN 0.645 nan 8.190 nan 0.000 0.477 25 I N 4.119 124.700 120.570 0.018 0.000 2.233 25 I HA -0.035 4.135 4.170 -0.000 0.000 0.243 25 I C 1.065 177.190 176.117 0.014 0.000 1.093 25 I CA 1.211 62.522 61.300 0.018 0.000 1.380 25 I CB -0.088 37.924 38.000 0.021 0.000 1.067 25 I HN 0.798 nan 8.210 nan 0.000 0.413 26 K N -0.412 119.996 120.400 0.013 0.000 2.755 26 K HA 0.462 4.782 4.320 -0.000 0.000 0.294 26 K C -1.378 175.228 176.600 0.011 0.000 1.060 26 K CA -1.010 55.283 56.287 0.011 0.000 0.845 26 K CB 1.069 33.575 32.500 0.010 0.000 1.539 26 K HN -0.265 nan 8.250 nan 0.000 0.379 27 K N 1.297 121.702 120.400 0.010 0.000 2.292 27 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 27 K C -0.540 176.066 176.600 0.010 0.000 0.940 27 K CA -0.800 55.492 56.287 0.010 0.000 0.811 27 K CB 1.435 33.941 32.500 0.010 0.000 1.120 27 K HN 0.624 nan 8.250 nan 0.000 0.428 28 I N -0.886 119.690 120.570 0.010 0.000 3.023 28 I HA 0.622 4.792 4.170 -0.000 0.000 0.312 28 I C -2.694 173.430 176.117 0.012 0.000 1.056 28 I CA -3.289 58.017 61.300 0.009 0.000 1.033 28 I CB 1.804 39.807 38.000 0.006 0.000 1.233 28 I HN 0.270 nan 8.210 nan 0.000 0.462 29 P HA 0.203 nan 4.420 nan 0.000 0.269 29 P C -1.154 176.159 177.300 0.021 0.000 1.209 29 P CA -0.143 62.966 63.100 0.015 0.000 0.776 29 P CB 0.785 32.493 31.700 0.013 0.000 0.876 30 A N 3.527 126.362 122.820 0.025 0.000 2.310 30 A HA 0.501 4.821 4.320 -0.000 0.000 0.304 30 A C -0.787 176.814 177.584 0.029 0.000 1.231 30 A CA -0.536 51.522 52.037 0.035 0.000 0.799 30 A CB -0.082 18.938 19.000 0.033 0.000 1.162 30 A HN 0.366 nan 8.150 nan 0.000 0.486 31 L N 2.271 123.516 121.223 0.035 0.000 2.397 31 L HA 0.336 4.676 4.340 -0.000 0.000 0.271 31 L C 1.368 178.247 176.870 0.016 0.000 1.148 31 L CA 0.665 55.520 54.840 0.024 0.000 0.825 31 L CB 1.056 43.132 42.059 0.028 0.000 1.117 31 L HN 0.821 nan 8.230 nan 0.000 0.456 32 S N 2.915 118.621 115.700 0.010 0.000 2.624 32 S HA 0.238 4.708 4.470 -0.000 0.000 0.263 32 S C 1.254 175.854 174.600 -0.001 0.000 1.287 32 S CA -0.346 57.857 58.200 0.004 0.000 0.990 32 S CB 0.626 63.828 63.200 0.004 0.000 0.950 32 S HN 0.667 nan 8.310 nan 0.000 0.561 33 R N 0.368 120.864 120.500 -0.007 0.000 2.091 33 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 33 R C 2.089 178.387 176.300 -0.004 0.000 1.136 33 R CA 1.958 58.052 56.100 -0.010 0.000 0.959 33 R CB -0.529 29.763 30.300 -0.013 0.000 0.856 33 R HN 0.837 nan 8.270 nan 0.000 0.437 34 E N 0.691 120.890 120.200 -0.002 0.000 2.110 34 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 34 E C 1.520 178.122 176.600 0.004 0.000 0.988 34 E CA 1.725 58.126 56.400 0.001 0.000 0.804 34 E CB 0.055 29.756 29.700 0.001 0.000 0.745 34 E HN 0.470 nan 8.360 nan 0.000 0.458 35 E N -0.436 119.768 120.200 0.005 0.000 2.150 35 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 35 E C 1.950 178.556 176.600 0.010 0.000 0.985 35 E CA 0.828 57.234 56.400 0.009 0.000 0.814 35 E CB -0.136 29.570 29.700 0.010 0.000 0.752 35 E HN 0.361 nan 8.360 nan 0.000 0.466 36 A N 1.633 124.458 122.820 0.007 0.000 1.898 36 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 36 A C 1.930 179.519 177.584 0.008 0.000 1.181 36 A CA 1.321 53.363 52.037 0.008 0.000 0.620 36 A CB -0.221 18.780 19.000 0.000 0.000 0.819 36 A HN 0.029 nan 8.150 nan 0.000 0.442 37 K N -0.303 120.101 120.400 0.005 0.000 2.063 37 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 37 K C 1.989 178.595 176.600 0.010 0.000 1.048 37 K CA 1.742 58.033 56.287 0.006 0.000 0.928 37 K CB -0.203 32.299 32.500 0.003 0.000 0.713 37 K HN 0.609 nan 8.250 nan 0.000 0.442 38 E N 0.381 120.588 120.200 0.011 0.000 2.085 38 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 38 E C 2.001 178.615 176.600 0.023 0.000 0.994 38 E CA 1.233 57.642 56.400 0.015 0.000 0.801 38 E CB -0.100 29.609 29.700 0.014 0.000 0.743 38 E HN 0.355 nan 8.360 nan 0.000 0.453 39 A N 0.824 123.656 122.820 0.021 0.000 1.898 39 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 39 A C 2.162 179.765 177.584 0.033 0.000 1.181 39 A CA 1.080 53.132 52.037 0.025 0.000 0.620 39 A CB -0.541 18.467 19.000 0.012 0.000 0.819 39 A HN 0.151 nan 8.150 nan 0.000 0.442 40 I N -0.106 120.480 120.570 0.026 0.000 2.226 40 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 40 I C 1.938 178.074 176.117 0.031 0.000 1.100 40 I CA 1.468 62.785 61.300 0.029 0.000 1.374 40 I CB -0.481 37.532 38.000 0.022 0.000 1.057 40 I HN 0.227 nan 8.210 nan 0.000 0.413 41 D N 0.556 120.970 120.400 0.023 0.000 2.104 41 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 41 D C 2.237 178.549 176.300 0.020 0.000 0.994 41 D CA 1.764 55.773 54.000 0.014 0.000 0.830 41 D CB -0.459 40.346 40.800 0.008 0.000 0.959 41 D HN 0.257 nan 8.370 nan 0.000 0.452 42 T N 0.608 115.188 114.554 0.045 0.000 2.684 42 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 42 T C 2.000 176.792 174.700 0.154 0.000 1.036 42 T CA 1.733 63.885 62.100 0.087 0.000 1.148 42 T CB -0.426 68.516 68.868 0.124 0.000 0.863 42 T HN 0.217 nan 8.240 nan 0.000 0.436 43 A N 1.258 124.169 122.820 0.153 0.000 1.940 43 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 43 A C 2.171 179.844 177.584 0.149 0.000 1.176 43 A CA 2.004 54.156 52.037 0.193 0.000 0.631 43 A CB -0.674 18.388 19.000 0.103 0.000 0.814 43 A HN 0.629 nan 8.150 nan 0.000 0.446 44 E N -0.440 119.799 120.200 0.065 0.000 2.204 44 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 44 E C 1.658 178.242 176.600 -0.027 0.000 0.990 44 E CA 1.320 57.734 56.400 0.023 0.000 0.821 44 E CB -0.023 29.678 29.700 0.003 0.000 0.750 44 E HN 0.462 nan 8.360 nan 0.000 0.477 45 K N -0.551 119.784 120.400 -0.108 0.000 2.283 45 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 45 K C 0.845 177.194 176.600 -0.419 0.000 1.048 45 K CA 0.945 57.048 56.287 -0.307 0.000 0.948 45 K CB -0.044 32.152 32.500 -0.508 0.000 0.742 45 K HN 0.261 nan 8.250 nan 0.000 0.458 46 Y N -0.023 120.289 120.300 0.021 0.000 2.485 46 Y HA 0.182 4.732 4.550 0.000 0.000 0.260 46 Y C 1.166 177.083 175.900 0.029 0.000 1.173 46 Y CA -0.190 57.926 58.100 0.027 0.000 1.252 46 Y CB 0.250 38.731 38.460 0.035 0.000 1.123 46 Y HN -0.092 nan 8.280 nan 0.000 0.524 47 K N 0.249 120.713 120.400 0.106 0.000 2.063 47 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 47 K C 1.778 178.418 176.600 0.066 0.000 1.048 47 K CA 1.786 58.120 56.287 0.079 0.000 0.928 47 K CB 0.050 32.576 32.500 0.043 0.000 0.713 47 K HN 0.130 nan 8.250 nan 0.000 0.442 48 E N 0.630 120.858 120.200 0.046 0.000 2.072 48 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 48 E C 1.893 178.530 176.600 0.061 0.000 0.985 48 E CA 1.206 57.630 56.400 0.040 0.000 0.801 48 E CB -0.067 29.643 29.700 0.017 0.000 0.750 48 E HN 0.221 nan 8.360 nan 0.000 0.452 49 V N -1.457 118.513 119.914 0.093 0.000 2.358 49 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 49 V C 2.216 178.368 176.094 0.097 0.000 1.047 49 V CA 1.597 63.962 62.300 0.109 0.000 1.035 49 V CB -0.567 31.356 31.823 0.167 0.000 0.658 49 V HN 0.156 nan 8.190 nan 0.000 0.452 50 M N 0.571 120.235 119.600 0.108 0.000 2.117 50 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 50 M C 2.298 178.637 176.300 0.064 0.000 1.065 50 M CA 2.235 57.586 55.300 0.086 0.000 1.114 50 M CB -1.151 31.506 32.600 0.094 0.000 1.361 50 M HN 0.552 nan 8.290 nan 0.000 0.408 51 K N -0.109 120.326 120.400 0.059 0.000 2.147 51 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 51 K C 1.178 177.803 176.600 0.042 0.000 1.049 51 K CA 1.168 57.482 56.287 0.045 0.000 0.936 51 K CB 0.064 32.587 32.500 0.039 0.000 0.722 51 K HN 0.321 nan 8.250 nan 0.000 0.446 52 N N 0.726 119.453 118.700 0.045 0.000 2.280 52 N HA -0.012 4.728 4.740 -0.000 0.000 0.192 52 N C -0.358 175.176 175.510 0.040 0.000 1.109 52 N CA -0.053 53.021 53.050 0.040 0.000 0.855 52 N CB 0.201 38.711 38.487 0.039 0.000 0.974 52 N HN 0.066 nan 8.380 nan 0.000 0.482 53 L N 2.944 124.193 121.223 0.043 0.000 2.559 53 L HA 0.105 4.445 4.340 -0.000 0.000 0.274 53 L C -1.965 174.922 176.870 0.028 0.000 1.205 53 L CA -0.959 53.904 54.840 0.038 0.000 0.907 53 L CB -0.049 42.034 42.059 0.040 0.000 1.153 53 L HN -0.043 nan 8.230 nan 0.000 0.490 54 P HA 0.101 nan 4.420 nan 0.000 0.270 54 P C 1.225 178.529 177.300 0.007 0.000 1.223 54 P CA -0.130 62.978 63.100 0.013 0.000 0.785 54 P CB 0.588 32.291 31.700 0.006 0.000 0.923 55 I N 0.311 120.884 120.570 0.004 0.000 2.151 55 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 55 I C 2.027 178.138 176.117 -0.010 0.000 1.080 55 I CA 1.943 63.244 61.300 0.001 0.000 1.339 55 I CB -0.811 37.182 38.000 -0.012 0.000 1.039 55 I HN 0.412 nan 8.210 nan 0.000 0.409 56 T N 0.121 114.652 114.554 -0.039 0.000 2.720 56 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 56 T C 1.935 176.613 174.700 -0.038 0.000 1.037 56 T CA 1.655 63.724 62.100 -0.051 0.000 1.144 56 T CB -0.198 68.632 68.868 -0.063 0.000 0.864 56 T HN 0.289 nan 8.240 nan 0.000 0.444 57 K N 0.579 120.946 120.400 -0.056 0.000 2.057 57 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 57 K C 2.565 179.083 176.600 -0.138 0.000 1.050 57 K CA 0.949 57.164 56.287 -0.120 0.000 0.935 57 K CB 0.005 32.481 32.500 -0.040 0.000 0.715 57 K HN 0.161 nan 8.250 nan 0.000 0.439 58 R N -0.762 119.710 120.500 -0.047 0.000 2.091 58 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 58 R C 2.312 178.587 176.300 -0.042 0.000 1.136 58 R CA 1.937 58.020 56.100 -0.028 0.000 0.959 58 R CB -0.533 29.776 30.300 0.015 0.000 0.856 58 R HN 0.328 nan 8.270 nan 0.000 0.437 59 Y N 1.716 121.924 120.300 -0.153 0.000 2.128 59 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 59 Y C 1.609 177.371 175.900 -0.229 0.000 1.154 59 Y CA 1.985 59.974 58.100 -0.185 0.000 1.149 59 Y CB -0.351 37.980 38.460 -0.215 0.000 0.976 59 Y HN 0.114 nan 8.280 nan 0.000 0.505 60 N N -0.009 118.543 118.700 -0.247 0.000 2.120 60 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 60 N C 1.820 176.997 175.510 -0.554 0.000 1.024 60 N CA 1.532 54.267 53.050 -0.526 0.000 0.852 60 N CB -0.205 37.728 38.487 -0.923 0.000 1.003 60 N HN 0.340 nan 8.380 nan 0.000 0.424 61 I N 1.049 121.346 120.570 -0.455 0.000 2.163 61 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 61 I C 1.970 178.005 176.117 -0.137 0.000 1.085 61 I CA 1.126 62.317 61.300 -0.181 0.000 1.347 61 I CB -0.226 37.725 38.000 -0.082 0.000 1.044 61 I HN 0.144 nan 8.210 nan 0.000 0.408 62 L N -0.381 120.756 121.223 -0.142 0.000 2.056 62 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 62 L C 2.694 179.487 176.870 -0.128 0.000 1.078 62 L CA 1.253 56.062 54.840 -0.051 0.000 0.749 62 L CB -0.476 41.586 42.059 0.005 0.000 0.901 62 L HN 0.256 nan 8.230 nan 0.000 0.433 63 M N -0.717 118.715 119.600 -0.280 0.000 2.117 63 M HA -0.236 4.244 4.480 -0.000 0.000 0.262 63 M C 2.093 178.305 176.300 -0.146 0.000 1.065 63 M CA 1.695 56.840 55.300 -0.259 0.000 1.114 63 M CB -0.957 31.392 32.600 -0.417 0.000 1.361 63 M HN 0.417 nan 8.290 nan 0.000 0.408 64 N N 1.156 119.790 118.700 -0.111 0.000 2.216 64 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 64 N C 1.671 177.107 175.510 -0.124 0.000 1.017 64 N CA 0.907 53.932 53.050 -0.042 0.000 0.861 64 N CB 0.099 38.655 38.487 0.114 0.000 0.986 64 N HN 0.292 nan 8.380 nan 0.000 0.428 65 I N 1.504 121.941 120.570 -0.221 0.000 2.118 65 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 65 I C 2.596 178.484 176.117 -0.381 0.000 1.070 65 I CA 1.359 62.407 61.300 -0.420 0.000 1.327 65 I CB -0.441 37.072 38.000 -0.811 0.000 1.034 65 I HN 0.133 nan 8.210 nan 0.000 0.405 66 A N 0.623 123.282 122.820 -0.268 0.000 1.908 66 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 66 A C 2.399 179.929 177.584 -0.091 0.000 1.181 66 A CA 2.184 54.149 52.037 -0.120 0.000 0.627 66 A CB -0.650 18.343 19.000 -0.011 0.000 0.818 66 A HN 0.399 nan 8.150 nan 0.000 0.445 67 K N -0.558 119.791 120.400 -0.084 0.000 2.032 67 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 67 K C 2.265 178.825 176.600 -0.066 0.000 1.048 67 K CA 1.919 58.172 56.287 -0.057 0.000 0.927 67 K CB -0.238 32.237 32.500 -0.042 0.000 0.712 67 K HN 0.661 nan 8.250 nan 0.000 0.441 68 Q N 0.200 119.944 119.800 -0.094 0.000 2.079 68 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 68 Q C 2.223 178.169 176.000 -0.089 0.000 0.974 68 Q CA 1.562 57.310 55.803 -0.092 0.000 0.840 68 Q CB -0.088 28.581 28.738 -0.114 0.000 0.898 68 Q HN 0.395 nan 8.270 nan 0.000 0.430 69 I N 0.939 121.440 120.570 -0.114 0.000 2.163 69 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 69 I C 2.543 178.631 176.117 -0.048 0.000 1.085 69 I CA 1.203 62.453 61.300 -0.083 0.000 1.347 69 I CB -0.323 37.625 38.000 -0.087 0.000 1.044 69 I HN 0.160 nan 8.210 nan 0.000 0.408 70 K N 1.157 121.531 120.400 -0.043 0.000 2.032 70 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 70 K C 2.115 178.700 176.600 -0.025 0.000 1.048 70 K CA 1.946 58.218 56.287 -0.026 0.000 0.927 70 K CB -0.134 32.354 32.500 -0.020 0.000 0.712 70 K HN 0.285 nan 8.250 nan 0.000 0.441 71 E N 0.365 120.546 120.200 -0.032 0.000 2.153 71 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 71 E C 0.676 177.260 176.600 -0.026 0.000 0.988 71 E CA 1.204 57.587 56.400 -0.028 0.000 0.811 71 E CB 0.251 29.932 29.700 -0.032 0.000 0.746 71 E HN 0.193 nan 8.360 nan 0.000 0.466 72 K N 0.012 120.394 120.400 -0.031 0.000 2.498 72 K HA 0.074 4.394 4.320 -0.000 0.000 0.207 72 K C 1.209 177.795 176.600 -0.023 0.000 1.033 72 K CA -0.212 56.059 56.287 -0.027 0.000 1.138 72 K CB 0.513 32.994 32.500 -0.033 0.000 0.860 72 K HN -0.028 nan 8.250 nan 0.000 0.490 73 K N 1.792 122.180 120.400 -0.021 0.000 2.020 73 K HA -0.260 4.060 4.320 -0.000 0.000 0.212 73 K C 1.830 178.420 176.600 -0.016 0.000 1.050 73 K CA 1.906 58.183 56.287 -0.017 0.000 0.929 73 K CB 0.169 32.661 32.500 -0.013 0.000 0.714 73 K HN -0.014 nan 8.250 nan 0.000 0.443 74 E N 0.852 121.043 120.200 -0.015 0.000 2.106 74 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 74 E C 1.817 178.408 176.600 -0.015 0.000 0.984 74 E CA 1.562 57.954 56.400 -0.014 0.000 0.806 74 E CB -0.036 29.657 29.700 -0.013 0.000 0.750 74 E HN 0.438 nan 8.360 nan 0.000 0.458 75 E N -0.093 120.098 120.200 -0.015 0.000 2.051 75 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 75 E C 2.075 178.666 176.600 -0.014 0.000 0.991 75 E CA 1.328 57.720 56.400 -0.014 0.000 0.799 75 E CB -0.167 29.524 29.700 -0.014 0.000 0.748 75 E HN 0.333 nan 8.360 nan 0.000 0.449 76 L N 0.387 121.601 121.223 -0.016 0.000 2.083 76 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 76 L C 2.715 179.574 176.870 -0.019 0.000 1.083 76 L CA 0.989 55.820 54.840 -0.015 0.000 0.752 76 L CB -0.492 41.557 42.059 -0.015 0.000 0.899 76 L HN 0.217 nan 8.230 nan 0.000 0.433 77 A N -0.087 122.721 122.820 -0.021 0.000 1.933 77 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 77 A C 2.332 179.900 177.584 -0.027 0.000 1.175 77 A CA 1.408 53.428 52.037 -0.028 0.000 0.628 77 A CB -0.265 18.720 19.000 -0.025 0.000 0.814 77 A HN 0.214 nan 8.150 nan 0.000 0.444 78 K N -0.204 120.184 120.400 -0.020 0.000 2.097 78 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 78 K C 1.829 178.422 176.600 -0.012 0.000 1.050 78 K CA 1.213 57.490 56.287 -0.017 0.000 0.938 78 K CB -0.554 31.938 32.500 -0.013 0.000 0.718 78 K HN 0.610 nan 8.250 nan 0.000 0.442 79 I N 1.180 121.744 120.570 -0.010 0.000 2.226 79 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 79 I C 2.290 178.405 176.117 -0.004 0.000 1.100 79 I CA 1.015 62.313 61.300 -0.003 0.000 1.374 79 I CB -0.296 37.703 38.000 -0.002 0.000 1.057 79 I HN 0.031 nan 8.210 nan 0.000 0.413 80 L N 0.372 121.583 121.223 -0.020 0.000 2.083 80 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 80 L C 2.822 179.678 176.870 -0.023 0.000 1.083 80 L CA 1.316 56.133 54.840 -0.040 0.000 0.752 80 L CB -0.710 41.297 42.059 -0.087 0.000 0.899 80 L HN 0.254 nan 8.230 nan 0.000 0.433 81 A N 0.278 123.085 122.820 -0.021 0.000 1.873 81 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 81 A C 2.196 179.788 177.584 0.013 0.000 1.186 81 A CA 1.506 53.537 52.037 -0.011 0.000 0.616 81 A CB -0.577 18.405 19.000 -0.029 0.000 0.823 81 A HN 0.326 nan 8.150 nan 0.000 0.442 82 I N -0.654 119.925 120.570 0.014 0.000 2.233 82 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 82 I C 2.262 178.408 176.117 0.048 0.000 1.093 82 I CA 1.762 63.081 61.300 0.031 0.000 1.380 82 I CB -0.196 37.817 38.000 0.023 0.000 1.067 82 I HN 0.330 nan 8.210 nan 0.000 0.413 83 D N 0.651 121.076 120.400 0.042 0.000 2.197 83 D HA -0.003 4.637 4.640 -0.000 0.000 0.212 83 D C 1.954 178.300 176.300 0.076 0.000 0.963 83 D CA 1.268 55.298 54.000 0.049 0.000 0.864 83 D CB 0.166 40.988 40.800 0.037 0.000 1.009 83 D HN 0.207 nan 8.370 nan 0.000 0.479 84 A N -0.877 121.999 122.820 0.093 0.000 2.238 84 A HA 0.486 4.806 4.320 -0.000 0.000 0.210 84 A C 1.706 179.446 177.584 0.261 0.000 1.179 84 A CA 0.904 53.049 52.037 0.181 0.000 0.827 84 A CB -0.285 18.788 19.000 0.121 0.000 0.856 84 A HN 0.417 nan 8.150 nan 0.000 0.488 85 G N -0.155 108.746 108.800 0.169 0.000 2.160 85 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 85 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 85 G C 0.184 175.211 174.900 0.213 0.000 1.008 85 G CA 0.680 45.882 45.100 0.170 0.000 0.724 85 G HN 0.758 nan 8.290 nan 0.000 0.514 86 K N 0.997 121.505 120.400 0.179 0.000 2.276 86 K HA 0.474 4.794 4.320 -0.000 0.000 0.285 86 K C -2.199 174.418 176.600 0.029 0.000 1.062 86 K CA -2.094 54.265 56.287 0.121 0.000 0.918 86 K CB 0.890 33.283 32.500 -0.178 0.000 1.055 86 K HN -0.009 nan 8.250 nan 0.000 0.477 87 P HA -0.107 nan 4.420 nan 0.000 0.264 87 P C 0.552 177.837 177.300 -0.026 0.000 1.183 87 P CA 0.030 63.124 63.100 -0.010 0.000 0.763 87 P CB 0.423 32.126 31.700 0.005 0.000 0.807 88 I N 4.460 125.008 120.570 -0.037 0.000 2.185 88 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 88 I C 1.843 177.944 176.117 -0.027 0.000 1.088 88 I CA 1.936 63.215 61.300 -0.035 0.000 1.347 88 I CB -0.287 37.692 38.000 -0.036 0.000 1.041 88 I HN 0.319 nan 8.210 nan 0.000 0.415 89 K N -0.385 120.004 120.400 -0.018 0.000 2.097 89 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 89 K C 2.110 178.707 176.600 -0.005 0.000 1.049 89 K CA 1.785 58.067 56.287 -0.008 0.000 0.933 89 K CB -0.226 32.274 32.500 -0.000 0.000 0.717 89 K HN 0.530 nan 8.250 nan 0.000 0.442 90 Q N -0.100 119.696 119.800 -0.008 0.000 2.123 90 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 90 Q C 2.160 178.129 176.000 -0.052 0.000 0.966 90 Q CA 1.075 56.870 55.803 -0.013 0.000 0.845 90 Q CB -0.053 28.680 28.738 -0.009 0.000 0.907 90 Q HN 0.317 nan 8.270 nan 0.000 0.439 91 A N 1.452 124.229 122.820 -0.072 0.000 1.933 91 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 91 A C 1.994 179.550 177.584 -0.046 0.000 1.175 91 A CA 1.262 53.248 52.037 -0.086 0.000 0.628 91 A CB -0.352 18.603 19.000 -0.076 0.000 0.814 91 A HN 0.202 nan 8.150 nan 0.000 0.444 92 R N -0.734 119.749 120.500 -0.028 0.000 2.092 92 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 92 R C 2.038 178.335 176.300 -0.005 0.000 1.119 92 R CA 1.363 57.455 56.100 -0.015 0.000 0.970 92 R CB -0.601 29.693 30.300 -0.011 0.000 0.864 92 R HN 0.397 nan 8.270 nan 0.000 0.440 93 V N 1.346 121.260 119.914 0.001 0.000 2.287 93 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 93 V C 2.365 178.471 176.094 0.021 0.000 1.053 93 V CA 2.020 64.328 62.300 0.013 0.000 1.027 93 V CB -0.510 31.328 31.823 0.025 0.000 0.646 93 V HN 0.404 nan 8.190 nan 0.000 0.447 94 E N -0.006 120.209 120.200 0.026 0.000 2.058 94 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 94 E C 2.216 178.832 176.600 0.028 0.000 0.997 94 E CA 1.897 58.328 56.400 0.051 0.000 0.801 94 E CB -0.075 29.644 29.700 0.031 0.000 0.746 94 E HN 0.412 nan 8.360 nan 0.000 0.450 95 V N 1.034 120.952 119.914 0.008 0.000 2.287 95 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 95 V C 2.399 178.501 176.094 0.013 0.000 1.053 95 V CA 2.251 64.557 62.300 0.009 0.000 1.027 95 V CB -0.617 31.204 31.823 -0.003 0.000 0.646 95 V HN 0.299 nan 8.190 nan 0.000 0.447 96 E N 0.290 120.495 120.200 0.008 0.000 2.077 96 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 96 E C 2.385 178.989 176.600 0.006 0.000 0.989 96 E CA 1.281 57.685 56.400 0.007 0.000 0.800 96 E CB -0.165 29.538 29.700 0.004 0.000 0.746 96 E HN 0.432 nan 8.360 nan 0.000 0.452 97 R N 0.081 120.582 120.500 0.003 0.000 2.081 97 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 97 R C 2.645 178.929 176.300 -0.026 0.000 1.131 97 R CA 1.525 57.617 56.100 -0.014 0.000 0.960 97 R CB -1.120 29.171 30.300 -0.015 0.000 0.856 97 R HN 0.360 nan 8.270 nan 0.000 0.436 98 S N 1.142 116.844 115.700 0.003 0.000 2.382 98 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 98 S C 2.197 176.868 174.600 0.119 0.000 1.027 98 S CA 0.932 59.152 58.200 0.034 0.000 0.991 98 S CB -0.515 62.739 63.200 0.089 0.000 0.823 98 S HN 0.231 nan 8.310 nan 0.000 0.469 99 I N 2.364 122.983 120.570 0.082 0.000 2.163 99 I HA -0.112 4.058 4.170 -0.000 0.000 0.243 99 I C 2.992 179.156 176.117 0.077 0.000 1.085 99 I CA 1.361 62.710 61.300 0.083 0.000 1.347 99 I CB -1.203 36.816 38.000 0.033 0.000 1.044 99 I HN 0.500 nan 8.210 nan 0.000 0.408 100 G N 0.066 108.882 108.800 0.027 0.000 2.440 100 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 100 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 100 G C 1.654 176.545 174.900 -0.015 0.000 1.154 100 G CA 1.503 46.608 45.100 0.008 0.000 0.767 100 G HN 0.305 nan 8.290 nan 0.000 0.552 101 T N 0.910 115.406 114.554 -0.097 0.000 2.708 101 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 101 T C 2.057 176.621 174.700 -0.227 0.000 1.037 101 T CA 1.084 63.028 62.100 -0.259 0.000 1.146 101 T CB -0.322 68.211 68.868 -0.558 0.000 0.865 101 T HN 0.209 nan 8.240 nan 0.000 0.435 102 F N 1.582 121.473 119.950 -0.098 0.000 2.134 102 F HA 0.001 4.527 4.527 -0.000 0.000 0.299 102 F C 2.393 178.169 175.800 -0.040 0.000 1.097 102 F CA 1.074 59.029 58.000 -0.076 0.000 1.264 102 F CB -0.276 38.670 39.000 -0.089 0.000 1.001 102 F HN 0.048 nan 8.300 nan 0.000 0.479 103 K N -0.366 120.127 120.400 0.155 0.000 2.097 103 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 103 K C 1.978 178.707 176.600 0.214 0.000 1.049 103 K CA 1.139 57.517 56.287 0.152 0.000 0.933 103 K CB -0.575 32.004 32.500 0.133 0.000 0.717 103 K HN 0.155 nan 8.250 nan 0.000 0.442 104 L N 1.177 122.484 121.223 0.141 0.000 2.046 104 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 104 L C 2.239 179.259 176.870 0.250 0.000 1.077 104 L CA 1.616 56.566 54.840 0.182 0.000 0.747 104 L CB -0.653 41.496 42.059 0.150 0.000 0.896 104 L HN 0.122 nan 8.230 nan 0.000 0.432 105 A N -0.636 122.271 122.820 0.146 0.000 1.908 105 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 105 A C 2.466 180.135 177.584 0.142 0.000 1.181 105 A CA 1.952 54.064 52.037 0.124 0.000 0.627 105 A CB -1.155 17.843 19.000 -0.004 0.000 0.818 105 A HN 0.537 nan 8.150 nan 0.000 0.445 106 A N -1.120 121.757 122.820 0.096 0.000 1.883 106 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 106 A C 1.995 179.634 177.584 0.091 0.000 1.186 106 A CA 1.651 53.687 52.037 -0.001 0.000 0.624 106 A CB -0.811 18.014 19.000 -0.292 0.000 0.822 106 A HN 0.495 nan 8.150 nan 0.000 0.444 107 F N -2.116 117.896 119.950 0.103 0.000 2.234 107 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 107 F C 2.116 177.876 175.800 -0.066 0.000 1.087 107 F CA 1.266 59.284 58.000 0.029 0.000 1.340 107 F CB -0.440 38.514 39.000 -0.077 0.000 1.031 107 F HN 0.257 nan 8.300 nan 0.000 0.500 108 Y N -0.705 119.714 120.300 0.199 0.000 2.352 108 Y HA -0.149 4.402 4.550 0.000 0.000 0.292 108 Y C 2.333 178.302 175.900 0.114 0.000 1.136 108 Y CA 0.667 58.846 58.100 0.132 0.000 1.227 108 Y CB -0.901 37.606 38.460 0.078 0.000 0.991 108 Y HN -0.178 nan 8.280 nan 0.000 0.545 109 V N -0.014 120.026 119.914 0.209 0.000 2.407 109 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 109 V C 2.042 178.202 176.094 0.109 0.000 1.055 109 V CA 1.908 64.292 62.300 0.140 0.000 1.049 109 V CB -0.382 31.503 31.823 0.105 0.000 0.662 109 V HN 0.366 nan 8.190 nan 0.000 0.455 110 K N -0.761 119.674 120.400 0.059 0.000 2.211 110 K HA -0.001 4.319 4.320 -0.000 0.000 0.201 110 K C 1.943 178.558 176.600 0.025 0.000 1.052 110 K CA 0.669 56.943 56.287 -0.021 0.000 0.973 110 K CB 0.084 32.485 32.500 -0.164 0.000 0.766 110 K HN 0.365 nan 8.250 nan 0.000 0.466 111 E N 0.089 120.332 120.200 0.071 0.000 2.431 111 E HA -0.034 4.316 4.350 -0.000 0.000 0.200 111 E C 0.397 177.084 176.600 0.146 0.000 0.995 111 E CA 0.095 56.532 56.400 0.061 0.000 0.915 111 E CB -0.026 29.655 29.700 -0.033 0.000 0.930 111 E HN 0.349 nan 8.360 nan 0.000 0.496 112 H N 2.585 121.774 119.070 0.198 0.000 3.034 112 H HA 0.038 4.594 4.556 -0.000 0.000 0.324 112 H C -0.325 175.064 175.328 0.103 0.000 1.015 112 H CA 0.452 56.619 56.048 0.198 0.000 1.429 112 H CB 0.541 30.391 29.762 0.148 0.000 1.429 112 H HN -0.254 nan 8.280 nan 0.000 0.585 113 R N 4.223 124.412 120.500 -0.519 0.000 2.407 113 R HA 0.252 4.592 4.340 -0.000 0.000 0.303 113 R C -0.191 175.803 176.300 -0.511 0.000 0.981 113 R CA -0.713 55.135 56.100 -0.421 0.000 0.905 113 R CB 1.134 31.348 30.300 -0.144 0.000 1.099 113 R HN 0.777 nan 8.270 nan 0.000 0.459 114 D N 1.183 121.409 120.400 -0.290 0.000 2.478 114 D HA 0.255 4.895 4.640 -0.000 0.000 0.263 114 D C 0.171 176.466 176.300 -0.007 0.000 1.153 114 D CA -0.339 53.617 54.000 -0.073 0.000 1.038 114 D CB 1.325 42.152 40.800 0.046 0.000 1.120 114 D HN 0.479 nan 8.370 nan 0.000 0.564 115 E N -1.373 118.862 120.200 0.057 0.000 2.392 115 E HA 0.610 4.960 4.350 -0.000 0.000 0.269 115 E C -1.404 175.261 176.600 0.108 0.000 0.924 115 E CA -0.977 55.457 56.400 0.058 0.000 0.784 115 E CB 1.759 31.486 29.700 0.045 0.000 1.292 115 E HN 0.024 nan 8.360 nan 0.000 0.447 116 V N 2.150 122.114 119.914 0.083 0.000 2.495 116 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 116 V C -0.298 175.838 176.094 0.071 0.000 1.031 116 V CA -0.884 61.479 62.300 0.105 0.000 0.871 116 V CB 1.428 33.292 31.823 0.068 0.000 0.988 116 V HN 0.615 nan 8.190 nan 0.000 0.432 117 I N 5.408 126.023 120.570 0.074 0.000 2.336 117 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 117 I C -2.312 173.832 176.117 0.044 0.000 0.991 117 I CA -2.272 59.056 61.300 0.048 0.000 1.227 117 I CB 1.566 39.590 38.000 0.039 0.000 1.366 117 I HN 0.392 nan 8.210 nan 0.000 0.466 118 P HA 0.177 nan 4.420 nan 0.000 0.268 118 P C -0.432 176.884 177.300 0.026 0.000 1.205 118 P CA 0.022 63.138 63.100 0.027 0.000 0.771 118 P CB 0.790 32.502 31.700 0.020 0.000 0.858 119 S N 1.086 116.801 115.700 0.025 0.000 2.548 119 S HA 0.204 4.674 4.470 -0.000 0.000 0.278 119 S C -1.629 172.983 174.600 0.020 0.000 1.150 119 S CA -0.796 57.418 58.200 0.022 0.000 0.907 119 S CB 0.682 63.898 63.200 0.027 0.000 1.108 119 S HN 0.229 nan 8.310 nan 0.000 0.459 120 D N 3.268 123.678 120.400 0.016 0.000 2.371 120 D HA 0.207 4.847 4.640 -0.000 0.000 0.256 120 D C 0.029 176.338 176.300 0.015 0.000 1.193 120 D CA 0.811 54.819 54.000 0.014 0.000 0.881 120 D CB 0.513 41.320 40.800 0.011 0.000 1.143 120 D HN 0.641 nan 8.370 nan 0.000 0.473 121 D N 1.665 122.074 120.400 0.016 0.000 2.983 121 D HA -0.229 4.411 4.640 -0.000 0.000 0.225 121 D C -0.038 176.275 176.300 0.022 0.000 1.174 121 D CA 0.920 54.930 54.000 0.017 0.000 0.831 121 D CB -0.520 40.288 40.800 0.013 0.000 1.104 121 D HN 0.510 nan 8.370 nan 0.000 0.421 122 R N -0.426 120.090 120.500 0.028 0.000 2.651 122 R HA 0.540 4.880 4.340 -0.000 0.000 0.278 122 R C -0.912 175.420 176.300 0.054 0.000 1.010 122 R CA -0.960 55.162 56.100 0.037 0.000 0.896 122 R CB 1.808 32.126 30.300 0.030 0.000 1.211 122 R HN -0.052 nan 8.270 nan 0.000 0.456 123 L N 4.374 125.645 121.223 0.080 0.000 2.262 123 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 123 L C -1.109 175.868 176.870 0.180 0.000 1.035 123 L CA -0.015 54.902 54.840 0.128 0.000 0.820 123 L CB 0.808 42.952 42.059 0.143 0.000 1.204 123 L HN 0.537 nan 8.230 nan 0.000 0.424 124 I N 6.864 127.530 120.570 0.160 0.000 2.362 124 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 124 I C -0.716 175.526 176.117 0.209 0.000 0.994 124 I CA -0.573 60.794 61.300 0.110 0.000 1.158 124 I CB 0.925 38.953 38.000 0.046 0.000 1.315 124 I HN 0.593 nan 8.210 nan 0.000 0.451 125 F N 3.083 123.037 119.950 0.008 0.000 2.643 125 F HA 0.808 5.336 4.527 0.000 0.000 0.314 125 F C -0.296 175.512 175.800 0.014 0.000 1.096 125 F CA -0.885 57.120 58.000 0.008 0.000 0.953 125 F CB 1.217 40.220 39.000 0.004 0.000 1.345 125 F HN 0.367 nan 8.300 nan 0.000 0.468 126 T N -0.316 114.319 114.554 0.135 0.000 2.945 126 T HA 0.721 5.071 4.350 -0.000 0.000 0.286 126 T C -0.910 173.872 174.700 0.137 0.000 1.025 126 T CA -0.857 61.266 62.100 0.039 0.000 1.039 126 T CB 2.035 70.941 68.868 0.063 0.000 1.068 126 T HN 1.094 nan 8.240 nan 0.000 0.497 127 R N 0.493 121.037 120.500 0.073 0.000 2.584 127 R HA 0.481 4.821 4.340 -0.000 0.000 0.276 127 R C -1.073 175.287 176.300 0.100 0.000 1.046 127 R CA -0.799 55.376 56.100 0.125 0.000 0.906 127 R CB 1.695 32.051 30.300 0.095 0.000 1.215 127 R HN 0.735 nan 8.270 nan 0.000 0.449 128 R N 2.316 122.899 120.500 0.138 0.000 2.428 128 R HA 0.336 4.676 4.340 -0.000 0.000 0.294 128 R C -0.649 175.677 176.300 0.042 0.000 1.000 128 R CA -0.558 55.586 56.100 0.073 0.000 0.960 128 R CB 1.744 32.060 30.300 0.027 0.000 1.076 128 R HN 0.604 nan 8.270 nan 0.000 0.475 129 E N 2.768 122.980 120.200 0.020 0.000 2.369 129 E HA 0.345 4.695 4.350 -0.000 0.000 0.270 129 E C -2.508 174.097 176.600 0.009 0.000 0.909 129 E CA -2.277 54.134 56.400 0.018 0.000 0.775 129 E CB 2.425 32.137 29.700 0.020 0.000 1.270 129 E HN 0.314 nan 8.360 nan 0.000 0.445 130 P HA -0.079 nan 4.420 nan 0.000 0.269 130 P C 1.053 178.363 177.300 0.018 0.000 1.215 130 P CA 0.078 63.186 63.100 0.014 0.000 0.780 130 P CB 0.673 32.388 31.700 0.025 0.000 0.898 131 V N -0.334 119.592 119.914 0.020 0.000 2.667 131 V HA 0.165 4.285 4.120 -0.000 0.000 0.252 131 V C 1.292 177.402 176.094 0.028 0.000 1.065 131 V CA 1.809 64.125 62.300 0.027 0.000 1.083 131 V CB -1.542 30.301 31.823 0.034 0.000 0.692 131 V HN 0.870 nan 8.190 nan 0.000 0.468 132 G N 0.505 109.325 108.800 0.032 0.000 1.844 132 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.177 132 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.177 132 G C -0.397 174.530 174.900 0.046 0.000 1.010 132 G CA -0.292 44.829 45.100 0.034 0.000 1.257 132 G HN 0.447 nan 8.290 nan 0.000 0.428 133 I N 2.208 122.805 120.570 0.046 0.000 2.312 133 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 133 I C 0.113 176.264 176.117 0.056 0.000 1.031 133 I CA -0.693 60.640 61.300 0.054 0.000 1.293 133 I CB 1.593 39.623 38.000 0.050 0.000 1.403 133 I HN 0.146 nan 8.210 nan 0.000 0.484 134 V N 5.920 125.872 119.914 0.063 0.000 2.406 134 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 134 V C 0.853 176.993 176.094 0.076 0.000 1.043 134 V CA -0.407 61.932 62.300 0.066 0.000 0.915 134 V CB 1.251 33.111 31.823 0.061 0.000 0.988 134 V HN 0.904 nan 8.190 nan 0.000 0.466 135 G N 4.154 113.002 108.800 0.081 0.000 2.350 135 G HA2 0.574 4.534 3.960 -0.000 0.000 0.306 135 G HA3 0.574 4.534 3.960 -0.000 0.000 0.306 135 G C -0.068 174.908 174.900 0.128 0.000 1.094 135 G CA -0.064 45.097 45.100 0.101 0.000 0.953 135 G HN 1.018 nan 8.290 nan 0.000 0.420 136 A N 3.440 126.352 122.820 0.153 0.000 2.271 136 A HA 0.749 5.069 4.320 -0.000 0.000 0.317 136 A C -0.233 177.518 177.584 0.278 0.000 1.245 136 A CA -0.574 51.552 52.037 0.149 0.000 0.857 136 A CB 0.603 19.615 19.000 0.020 0.000 1.175 136 A HN 0.671 nan 8.150 nan 0.000 0.512 137 I N 3.194 123.925 120.570 0.268 0.000 2.411 137 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 137 I C 0.219 176.442 176.117 0.176 0.000 1.012 137 I CA -0.304 61.203 61.300 0.344 0.000 1.119 137 I CB 2.183 40.479 38.000 0.495 0.000 1.261 137 I HN 0.723 nan 8.210 nan 0.000 0.448 138 T N 3.820 118.493 114.554 0.197 0.000 2.918 138 T HA 0.695 5.045 4.350 -0.000 0.000 0.286 138 T C -2.720 172.006 174.700 0.043 0.000 1.026 138 T CA -2.103 60.054 62.100 0.095 0.000 1.031 138 T CB 2.210 71.217 68.868 0.231 0.000 1.046 138 T HN 0.227 nan 8.240 nan 0.000 0.479 139 P HA 0.332 nan 4.420 nan 0.000 0.284 139 P C 0.464 177.783 177.300 0.030 0.000 1.287 139 P CA -1.008 62.072 63.100 -0.032 0.000 0.824 139 P CB 0.741 32.356 31.700 -0.142 0.000 1.180 140 F N 0.406 120.415 119.950 0.099 0.000 2.615 140 F HA 0.029 4.556 4.527 0.000 0.000 0.297 140 F C 1.486 177.349 175.800 0.104 0.000 1.124 140 F CA 0.673 58.729 58.000 0.095 0.000 1.451 140 F CB -1.478 37.584 39.000 0.103 0.000 1.103 140 F HN 0.099 nan 8.300 nan 0.000 0.569 141 N N 0.847 119.243 118.700 -0.507 0.000 2.290 141 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 141 N C -0.037 175.121 175.510 -0.586 0.000 1.016 141 N CA 0.872 53.695 53.050 -0.377 0.000 0.871 141 N CB -0.861 37.491 38.487 -0.225 0.000 0.987 141 N HN 0.396 nan 8.380 nan 0.000 0.431 142 F N 0.613 120.418 119.950 -0.243 0.000 2.584 142 F HA 0.438 4.965 4.527 -0.000 0.000 0.328 142 F C -1.776 173.966 175.800 -0.097 0.000 1.407 142 F CA -1.800 56.083 58.000 -0.195 0.000 1.145 142 F CB 1.999 40.890 39.000 -0.182 0.000 1.440 142 F HN -0.065 nan 8.300 nan 0.000 0.580 143 P HA -0.111 nan 4.420 nan 0.000 0.229 143 P C 1.567 178.924 177.300 0.095 0.000 1.160 143 P CA 0.766 63.909 63.100 0.072 0.000 0.777 143 P CB 0.801 32.540 31.700 0.065 0.000 0.814 144 L N 0.640 121.906 121.223 0.072 0.000 2.062 144 L HA 0.127 4.467 4.340 -0.000 0.000 0.202 144 L C 2.117 179.042 176.870 0.091 0.000 1.079 144 L CA 1.953 56.843 54.840 0.084 0.000 0.755 144 L CB -1.836 40.254 42.059 0.052 0.000 0.913 144 L HN -0.185 nan 8.230 nan 0.000 0.445 145 N N -0.607 118.145 118.700 0.087 0.000 2.188 145 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 145 N C 1.785 177.340 175.510 0.076 0.000 1.018 145 N CA 1.498 54.579 53.050 0.052 0.000 0.858 145 N CB -0.237 38.287 38.487 0.063 0.000 0.989 145 N HN 0.417 nan 8.380 nan 0.000 0.426 146 L N -0.584 120.705 121.223 0.109 0.000 2.217 146 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 146 L C 2.128 179.032 176.870 0.056 0.000 1.107 146 L CA 0.527 55.422 54.840 0.091 0.000 0.783 146 L CB -0.273 41.814 42.059 0.047 0.000 0.919 146 L HN 0.118 nan 8.230 nan 0.000 0.442 147 S N 0.163 115.898 115.700 0.058 0.000 2.368 147 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 147 S C 2.267 176.825 174.600 -0.069 0.000 1.029 147 S CA 1.168 59.373 58.200 0.008 0.000 0.988 147 S CB -0.238 63.047 63.200 0.143 0.000 0.838 147 S HN 0.492 nan 8.310 nan 0.000 0.462 148 A N 1.689 124.460 122.820 -0.082 0.000 1.908 148 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 148 A C 1.823 179.113 177.584 -0.489 0.000 1.181 148 A CA 1.571 53.364 52.037 -0.408 0.000 0.627 148 A CB -0.968 17.806 19.000 -0.377 0.000 0.818 148 A HN 0.543 nan 8.150 nan 0.000 0.445 149 H N -0.460 118.470 119.070 -0.232 0.000 2.521 149 H HA 0.002 4.558 4.556 0.000 0.000 0.286 149 H C 1.639 176.880 175.328 -0.146 0.000 1.034 149 H CA 1.515 57.455 56.048 -0.179 0.000 1.278 149 H CB 0.184 29.875 29.762 -0.118 0.000 1.386 149 H HN 0.603 nan 8.280 nan 0.000 0.567 150 K N -0.486 119.884 120.400 -0.051 0.000 2.262 150 K HA 0.115 4.435 4.320 -0.000 0.000 0.200 150 K C 2.184 178.732 176.600 -0.087 0.000 1.058 150 K CA 0.137 56.391 56.287 -0.055 0.000 0.974 150 K CB 0.619 33.084 32.500 -0.059 0.000 0.910 150 K HN 0.046 nan 8.250 nan 0.000 0.484 151 I N 1.789 122.277 120.570 -0.135 0.000 2.202 151 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 151 I C 2.576 178.629 176.117 -0.107 0.000 1.091 151 I CA 1.242 62.499 61.300 -0.071 0.000 1.368 151 I CB -0.367 37.635 38.000 0.002 0.000 1.058 151 I HN 0.115 nan 8.210 nan 0.000 0.410 152 A N 1.587 124.182 122.820 -0.374 0.000 1.865 152 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 152 A C 0.093 177.589 177.584 -0.147 0.000 1.191 152 A CA 1.915 53.719 52.037 -0.388 0.000 0.623 152 A CB -2.058 16.449 19.000 -0.821 0.000 0.826 152 A HN 0.294 nan 8.150 nan 0.000 0.444 153 P HA -0.075 nan 4.420 nan 0.000 0.217 153 P C 1.596 178.876 177.300 -0.032 0.000 1.151 153 P CA 1.816 64.878 63.100 -0.063 0.000 0.828 153 P CB -0.178 31.492 31.700 -0.051 0.000 0.788 154 A N 0.356 123.164 122.820 -0.019 0.000 1.883 154 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 154 A C 2.368 179.970 177.584 0.030 0.000 1.186 154 A CA 1.515 53.561 52.037 0.014 0.000 0.624 154 A CB -1.612 17.411 19.000 0.038 0.000 0.822 154 A HN 0.109 nan 8.150 nan 0.000 0.444 155 I N -0.246 120.347 120.570 0.039 0.000 2.226 155 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 155 I C 2.954 179.091 176.117 0.033 0.000 1.100 155 I CA 1.054 62.384 61.300 0.051 0.000 1.374 155 I CB -0.400 37.642 38.000 0.069 0.000 1.057 155 I HN 0.364 nan 8.210 nan 0.000 0.413 156 A N 0.579 123.411 122.820 0.021 0.000 1.978 156 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 156 A C 2.155 179.742 177.584 0.005 0.000 1.170 156 A CA 2.335 54.384 52.037 0.020 0.000 0.636 156 A CB -0.983 18.029 19.000 0.021 0.000 0.810 156 A HN 0.548 nan 8.150 nan 0.000 0.448 157 T N -4.671 109.878 114.554 -0.008 0.000 3.145 157 T HA 0.445 4.795 4.350 -0.000 0.000 0.255 157 T C 1.119 175.821 174.700 0.003 0.000 1.039 157 T CA 0.859 62.944 62.100 -0.025 0.000 0.928 157 T CB 0.086 68.925 68.868 -0.049 0.000 1.029 157 T HN 1.679 nan 8.240 nan 0.000 0.554 158 G N 2.001 110.814 108.800 0.021 0.000 2.176 158 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 158 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 158 G C -0.232 174.695 174.900 0.045 0.000 1.024 158 G CA -0.407 44.715 45.100 0.035 0.000 0.755 158 G HN 0.596 nan 8.290 nan 0.000 0.507 159 N N -0.499 118.230 118.700 0.048 0.000 2.509 159 N HA 0.452 5.192 4.740 -0.000 0.000 0.287 159 N C 0.534 176.093 175.510 0.081 0.000 1.121 159 N CA -0.372 52.714 53.050 0.058 0.000 0.977 159 N CB 2.005 40.523 38.487 0.052 0.000 1.167 159 N HN 0.041 nan 8.380 nan 0.000 0.476 160 V N 2.385 122.352 119.914 0.088 0.000 2.775 160 V HA 0.281 4.401 4.120 -0.000 0.000 0.299 160 V C 0.522 176.676 176.094 0.101 0.000 1.062 160 V CA -0.179 62.184 62.300 0.106 0.000 1.063 160 V CB 0.652 32.544 31.823 0.116 0.000 0.994 160 V HN 0.451 nan 8.190 nan 0.000 0.483 161 I N 4.239 124.877 120.570 0.114 0.000 2.465 161 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 161 I C -0.504 175.619 176.117 0.009 0.000 1.014 161 I CA -0.808 60.556 61.300 0.107 0.000 1.093 161 I CB 2.037 40.182 38.000 0.241 0.000 1.267 161 I HN 0.463 nan 8.210 nan 0.000 0.431 162 V N 2.585 122.517 119.914 0.031 0.000 2.384 162 V HA 0.536 4.656 4.120 -0.000 0.000 0.287 162 V C -0.699 175.457 176.094 0.103 0.000 1.020 162 V CA -0.367 61.938 62.300 0.008 0.000 0.850 162 V CB 1.275 33.114 31.823 0.027 0.000 0.987 162 V HN 0.871 nan 8.190 nan 0.000 0.436 163 H N 4.235 123.265 119.070 -0.066 0.000 2.727 163 H HA 0.517 5.073 4.556 -0.000 0.000 0.330 163 H C -1.429 173.945 175.328 0.077 0.000 0.986 163 H CA -0.640 55.428 56.048 0.034 0.000 1.251 163 H CB 1.474 31.274 29.762 0.063 0.000 1.493 163 H HN 1.024 nan 8.280 nan 0.000 0.515 164 H N 7.158 126.304 119.070 0.126 0.000 2.541 164 H HA 0.349 4.905 4.556 0.000 0.000 0.316 164 H C -2.767 172.546 175.328 -0.024 0.000 1.043 164 H CA -1.965 54.078 56.048 -0.009 0.000 1.232 164 H CB 1.350 31.151 29.762 0.065 0.000 1.406 164 H HN 0.441 nan 8.280 nan 0.000 0.469 165 P HA 0.121 nan 4.420 nan 0.000 0.285 165 P C -0.411 176.610 177.300 -0.464 0.000 1.269 165 P CA -0.766 62.082 63.100 -0.420 0.000 0.844 165 P CB 1.651 33.139 31.700 -0.353 0.000 1.094 166 S N 0.859 116.497 115.700 -0.102 0.000 2.537 166 S HA 0.029 4.499 4.470 -0.000 0.000 0.286 166 S C 1.283 175.884 174.600 0.002 0.000 1.299 166 S CA -0.081 58.139 58.200 0.034 0.000 1.067 166 S CB -0.557 62.763 63.200 0.199 0.000 0.864 166 S HN 0.345 nan 8.310 nan 0.000 0.494 167 S N 4.513 120.236 115.700 0.037 0.000 2.507 167 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 167 S C 1.606 176.225 174.600 0.031 0.000 0.988 167 S CA 0.730 58.948 58.200 0.030 0.000 0.944 167 S CB -0.088 63.151 63.200 0.066 0.000 0.762 167 S HN 0.738 nan 8.310 nan 0.000 0.526 168 K N 1.078 121.506 120.400 0.047 0.000 2.217 168 K HA 0.140 4.460 4.320 -0.000 0.000 0.202 168 K C 0.623 177.245 176.600 0.037 0.000 1.051 168 K CA 0.906 57.188 56.287 -0.008 0.000 0.952 168 K CB 0.103 32.514 32.500 -0.147 0.000 0.736 168 K HN 0.248 nan 8.250 nan 0.000 0.453 169 A N 1.465 124.347 122.820 0.103 0.000 3.422 169 A HA 0.213 4.533 4.320 -0.000 0.000 0.271 169 A C -2.338 175.285 177.584 0.064 0.000 1.104 169 A CA -0.781 51.315 52.037 0.098 0.000 0.899 169 A CB 0.549 19.648 19.000 0.164 0.000 1.309 169 A HN -0.073 nan 8.150 nan 0.000 0.580 170 P HA 0.014 nan 4.420 nan 0.000 0.235 170 P C 1.427 178.727 177.300 -0.000 0.000 1.177 170 P CA 0.309 63.404 63.100 -0.010 0.000 0.785 170 P CB 0.214 31.893 31.700 -0.035 0.000 0.885 171 L N -0.472 120.758 121.223 0.012 0.000 2.046 171 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 171 L C 2.662 179.541 176.870 0.015 0.000 1.077 171 L CA 1.112 55.959 54.840 0.012 0.000 0.747 171 L CB -1.209 40.858 42.059 0.013 0.000 0.896 171 L HN -0.121 nan 8.230 nan 0.000 0.432 172 V N -0.700 119.226 119.914 0.020 0.000 2.626 172 V HA -0.282 3.838 4.120 -0.000 0.000 0.252 172 V C 2.410 178.528 176.094 0.040 0.000 1.067 172 V CA 1.727 64.041 62.300 0.022 0.000 1.081 172 V CB -0.028 31.806 31.823 0.018 0.000 0.686 172 V HN 0.591 nan 8.190 nan 0.000 0.468 173 C N -0.390 118.938 119.300 0.047 0.000 2.450 173 C HA 0.012 4.472 4.460 -0.000 0.000 0.279 173 C C 2.387 177.417 174.990 0.066 0.000 1.335 173 C CA 0.606 59.671 59.018 0.077 0.000 1.749 173 C CB -0.902 26.858 27.740 0.034 0.000 1.963 173 C HN 0.570 nan 8.230 nan 0.000 0.501 174 I N 1.021 121.609 120.570 0.031 0.000 2.226 174 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 174 I C 2.555 178.692 176.117 0.033 0.000 1.100 174 I CA 1.337 62.656 61.300 0.032 0.000 1.374 174 I CB -0.470 37.538 38.000 0.014 0.000 1.057 174 I HN 0.284 nan 8.210 nan 0.000 0.413 175 E N 0.498 120.710 120.200 0.020 0.000 2.077 175 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 175 E C 2.113 178.709 176.600 -0.007 0.000 0.989 175 E CA 1.118 57.520 56.400 0.004 0.000 0.800 175 E CB -0.537 29.161 29.700 -0.003 0.000 0.746 175 E HN 0.320 nan 8.360 nan 0.000 0.452 176 L N 0.919 122.147 121.223 0.008 0.000 2.083 176 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 176 L C 2.157 178.997 176.870 -0.050 0.000 1.083 176 L CA 1.992 56.818 54.840 -0.024 0.000 0.752 176 L CB -0.752 41.327 42.059 0.034 0.000 0.899 176 L HN 0.052 nan 8.230 nan 0.000 0.433 177 A N -0.506 122.342 122.820 0.047 0.000 1.908 177 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 177 A C 2.321 179.932 177.584 0.045 0.000 1.181 177 A CA 2.050 54.158 52.037 0.117 0.000 0.627 177 A CB -0.529 18.645 19.000 0.289 0.000 0.818 177 A HN 0.521 nan 8.150 nan 0.000 0.445 178 K N -0.493 119.921 120.400 0.022 0.000 2.063 178 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 178 K C 1.811 178.385 176.600 -0.043 0.000 1.048 178 K CA 1.574 57.859 56.287 -0.003 0.000 0.928 178 K CB -0.399 32.097 32.500 -0.006 0.000 0.713 178 K HN 0.537 nan 8.250 nan 0.000 0.442 179 I N 0.976 121.500 120.570 -0.076 0.000 2.163 179 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 179 I C 2.231 178.256 176.117 -0.154 0.000 1.085 179 I CA 1.352 62.578 61.300 -0.123 0.000 1.347 179 I CB -0.242 37.660 38.000 -0.165 0.000 1.044 179 I HN 0.124 nan 8.210 nan 0.000 0.408 180 I N 0.391 120.844 120.570 -0.195 0.000 2.226 180 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 180 I C 2.626 178.683 176.117 -0.101 0.000 1.100 180 I CA 1.458 62.626 61.300 -0.221 0.000 1.374 180 I CB -0.421 37.325 38.000 -0.423 0.000 1.057 180 I HN 0.299 nan 8.210 nan 0.000 0.413 181 E N 1.154 121.325 120.200 -0.047 0.000 2.077 181 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 181 E C 1.899 178.484 176.600 -0.025 0.000 0.989 181 E CA 1.415 57.811 56.400 -0.006 0.000 0.800 181 E CB 0.044 29.755 29.700 0.019 0.000 0.746 181 E HN 0.451 nan 8.360 nan 0.000 0.452 182 N N 0.632 119.306 118.700 -0.044 0.000 2.104 182 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 182 N C 1.667 177.147 175.510 -0.050 0.000 1.024 182 N CA 1.448 54.467 53.050 -0.052 0.000 0.853 182 N CB -0.547 37.903 38.487 -0.061 0.000 1.008 182 N HN 0.259 nan 8.380 nan 0.000 0.424 183 A N 1.224 124.021 122.820 -0.038 0.000 1.873 183 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 183 A C 2.409 180.051 177.584 0.097 0.000 1.186 183 A CA 0.889 52.946 52.037 0.034 0.000 0.616 183 A CB -0.757 18.246 19.000 0.005 0.000 0.823 183 A HN 0.206 nan 8.150 nan 0.000 0.442 184 L N -0.542 120.707 121.223 0.044 0.000 2.012 184 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 184 L C 2.611 179.500 176.870 0.032 0.000 1.073 184 L CA 1.868 56.741 54.840 0.055 0.000 0.748 184 L CB -0.539 41.534 42.059 0.023 0.000 0.891 184 L HN 0.352 nan 8.230 nan 0.000 0.431 185 K N 0.263 120.657 120.400 -0.011 0.000 2.032 185 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 185 K C 2.186 178.735 176.600 -0.085 0.000 1.048 185 K CA 1.578 57.843 56.287 -0.038 0.000 0.927 185 K CB -0.203 32.270 32.500 -0.045 0.000 0.712 185 K HN 0.189 nan 8.250 nan 0.000 0.441 186 K N 0.315 120.622 120.400 -0.155 0.000 2.103 186 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 186 K C 0.847 177.128 176.600 -0.530 0.000 1.048 186 K CA 1.495 57.556 56.287 -0.377 0.000 0.930 186 K CB 0.031 32.216 32.500 -0.525 0.000 0.716 186 K HN 0.193 nan 8.250 nan 0.000 0.444 187 Y N 0.519 120.809 120.300 -0.016 0.000 2.658 187 Y HA 0.234 4.784 4.550 -0.000 0.000 0.276 187 Y C -0.466 175.433 175.900 -0.000 0.000 1.167 187 Y CA -0.467 57.630 58.100 -0.006 0.000 1.230 187 Y CB -0.133 38.323 38.460 -0.006 0.000 1.144 187 Y HN 0.174 nan 8.280 nan 0.000 0.529 188 N N -0.519 118.216 118.700 0.058 0.000 2.727 188 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 188 N C -1.304 174.241 175.510 0.059 0.000 1.048 188 N CA 0.228 53.305 53.050 0.045 0.000 0.714 188 N CB -1.283 37.229 38.487 0.041 0.000 0.959 188 N HN 0.016 nan 8.380 nan 0.000 0.544 189 V N 0.245 120.195 119.914 0.060 0.000 2.435 189 V HA 0.424 4.544 4.120 -0.000 0.000 0.290 189 V C -1.741 174.353 176.094 0.001 0.000 1.030 189 V CA -1.640 60.688 62.300 0.046 0.000 0.881 189 V CB 1.578 33.436 31.823 0.058 0.000 0.983 189 V HN -0.061 nan 8.190 nan 0.000 0.445 190 P HA 0.116 nan 4.420 nan 0.000 0.265 190 P C 0.925 178.089 177.300 -0.227 0.000 1.187 190 P CA 0.123 63.145 63.100 -0.130 0.000 0.766 190 P CB 0.511 32.107 31.700 -0.173 0.000 0.820 191 L N 1.902 123.005 121.223 -0.199 0.000 2.275 191 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 191 L C 2.340 179.084 176.870 -0.210 0.000 1.119 191 L CA 1.462 56.221 54.840 -0.135 0.000 0.790 191 L CB -0.973 41.047 42.059 -0.065 0.000 0.919 191 L HN 0.568 nan 8.230 nan 0.000 0.443 192 G N 0.108 108.594 108.800 -0.524 0.000 2.625 192 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.214 192 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.214 192 G C 1.573 176.270 174.900 -0.338 0.000 1.132 192 G CA 0.775 45.537 45.100 -0.564 0.000 0.782 192 G HN 0.375 nan 8.290 nan 0.000 0.538 193 V N -2.931 116.827 119.914 -0.261 0.000 2.809 193 V HA 0.242 4.362 4.120 -0.000 0.000 0.256 193 V C 0.715 176.873 176.094 0.106 0.000 1.080 193 V CA 0.375 62.670 62.300 -0.008 0.000 1.102 193 V CB -0.727 31.112 31.823 0.026 0.000 0.705 193 V HN 0.229 nan 8.190 nan 0.000 0.475 194 Y N 1.579 121.868 120.300 -0.019 0.000 2.373 194 Y HA 0.640 5.190 4.550 0.000 0.000 0.336 194 Y C -0.899 175.023 175.900 0.037 0.000 0.979 194 Y CA -1.415 56.704 58.100 0.031 0.000 1.080 194 Y CB 1.560 40.045 38.460 0.042 0.000 1.190 194 Y HN 0.169 nan 8.280 nan 0.000 0.446 195 N N 6.985 125.187 118.700 -0.830 0.000 2.480 195 N HA 0.247 4.987 4.740 -0.000 0.000 0.289 195 N C -2.051 173.117 175.510 -0.570 0.000 1.073 195 N CA -0.606 52.141 53.050 -0.505 0.000 0.885 195 N CB 2.679 41.046 38.487 -0.200 0.000 1.421 195 N HN 0.620 nan 8.380 nan 0.000 0.503 196 L N 3.262 124.256 121.223 -0.380 0.000 2.264 196 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 196 L C -1.003 175.801 176.870 -0.110 0.000 1.044 196 L CA -0.249 54.465 54.840 -0.209 0.000 0.807 196 L CB 0.480 42.516 42.059 -0.038 0.000 1.192 196 L HN 0.403 nan 8.230 nan 0.000 0.425 197 L N 5.539 126.714 121.223 -0.080 0.000 2.324 197 L HA 0.429 4.769 4.340 -0.000 0.000 0.274 197 L C 0.132 177.045 176.870 0.072 0.000 1.012 197 L CA -0.625 54.221 54.840 0.010 0.000 0.859 197 L CB 1.252 43.339 42.059 0.047 0.000 1.224 197 L HN 0.640 nan 8.230 nan 0.000 0.429 198 T N -0.645 113.928 114.554 0.032 0.000 2.922 198 T HA 0.885 5.235 4.350 -0.000 0.000 0.285 198 T C 0.424 175.203 174.700 0.132 0.000 1.005 198 T CA 0.023 62.145 62.100 0.036 0.000 1.061 198 T CB 2.375 71.232 68.868 -0.018 0.000 1.007 198 T HN 0.842 nan 8.240 nan 0.000 0.502 199 G N 0.033 108.956 108.800 0.205 0.000 2.339 199 G HA2 0.492 4.452 3.960 -0.000 0.000 0.275 199 G HA3 0.492 4.452 3.960 -0.000 0.000 0.275 199 G C -0.676 174.360 174.900 0.227 0.000 1.323 199 G CA -0.467 44.732 45.100 0.166 0.000 0.927 199 G HN 1.242 nan 8.290 nan 0.000 0.486 200 A N 0.149 123.026 122.820 0.094 0.000 2.492 200 A HA 0.564 4.884 4.320 -0.000 0.000 0.254 200 A C 1.809 179.369 177.584 -0.041 0.000 1.091 200 A CA 1.423 53.492 52.037 0.053 0.000 0.768 200 A CB 0.351 19.360 19.000 0.016 0.000 1.028 200 A HN 2.342 nan 8.150 nan 0.000 0.498 201 G N 1.660 110.458 108.800 -0.003 0.000 2.476 201 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 201 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 201 G C 1.171 175.985 174.900 -0.144 0.000 1.164 201 G CA 1.077 46.101 45.100 -0.126 0.000 0.768 201 G HN 0.919 nan 8.290 nan 0.000 0.560 202 E N 0.642 120.800 120.200 -0.069 0.000 2.516 202 E HA 0.024 4.374 4.350 -0.000 0.000 0.199 202 E C 1.846 178.405 176.600 -0.069 0.000 1.069 202 E CA 0.656 57.017 56.400 -0.064 0.000 0.876 202 E CB -0.050 29.627 29.700 -0.037 0.000 0.843 202 E HN 0.380 nan 8.360 nan 0.000 0.530 203 V N 0.248 120.113 119.914 -0.083 0.000 2.870 203 V HA -0.060 4.060 4.120 -0.000 0.000 0.232 203 V C 2.327 178.364 176.094 -0.094 0.000 1.161 203 V CA 0.670 62.930 62.300 -0.067 0.000 1.204 203 V CB 0.225 32.025 31.823 -0.039 0.000 1.003 203 V HN 0.070 nan 8.190 nan 0.000 0.499 204 V N 1.116 120.943 119.914 -0.146 0.000 2.302 204 V HA -0.025 4.095 4.120 -0.000 0.000 0.243 204 V C 2.655 178.613 176.094 -0.227 0.000 1.036 204 V CA 2.203 64.408 62.300 -0.158 0.000 1.020 204 V CB -1.354 30.399 31.823 -0.116 0.000 0.657 204 V HN 0.590 nan 8.190 nan 0.000 0.453 205 G N -0.031 108.501 108.800 -0.446 0.000 2.446 205 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.217 205 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.217 205 G C 1.287 176.114 174.900 -0.123 0.000 1.168 205 G CA 1.334 46.266 45.100 -0.280 0.000 0.771 205 G HN 0.578 nan 8.290 nan 0.000 0.551 206 D N 0.049 120.374 120.400 -0.125 0.000 2.133 206 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 206 D C 2.276 178.541 176.300 -0.058 0.000 0.997 206 D CA 1.526 55.475 54.000 -0.086 0.000 0.840 206 D CB -0.142 40.612 40.800 -0.077 0.000 0.947 206 D HN 0.304 nan 8.370 nan 0.000 0.452 207 E N 0.071 120.238 120.200 -0.055 0.000 2.110 207 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 207 E C 2.082 178.673 176.600 -0.015 0.000 0.988 207 E CA 0.946 57.328 56.400 -0.031 0.000 0.804 207 E CB -0.379 29.305 29.700 -0.026 0.000 0.745 207 E HN 0.500 nan 8.360 nan 0.000 0.458 208 I N -0.520 120.043 120.570 -0.011 0.000 2.226 208 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 208 I C 2.202 178.330 176.117 0.018 0.000 1.100 208 I CA 0.829 62.139 61.300 0.018 0.000 1.374 208 I CB -0.233 37.796 38.000 0.048 0.000 1.057 208 I HN 0.033 nan 8.210 nan 0.000 0.413 209 V N 0.125 120.038 119.914 -0.002 0.000 2.343 209 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 209 V C 2.220 178.311 176.094 -0.006 0.000 1.051 209 V CA 1.529 63.823 62.300 -0.010 0.000 1.036 209 V CB -0.202 31.590 31.823 -0.051 0.000 0.654 209 V HN 0.256 nan 8.190 nan 0.000 0.451 210 V N -0.563 119.345 119.914 -0.011 0.000 3.174 210 V HA 0.072 4.191 4.120 -0.000 0.000 0.254 210 V C 1.116 177.212 176.094 0.004 0.000 1.120 210 V CA 0.371 62.667 62.300 -0.007 0.000 1.114 210 V CB -0.414 31.399 31.823 -0.016 0.000 0.756 210 V HN 0.565 nan 8.190 nan 0.000 0.467 211 N N 1.348 120.052 118.700 0.006 0.000 2.483 211 N HA -0.030 4.710 4.740 -0.000 0.000 0.264 211 N C 0.918 176.436 175.510 0.014 0.000 1.197 211 N CA 0.308 53.363 53.050 0.008 0.000 0.927 211 N CB 1.131 39.624 38.487 0.009 0.000 1.065 211 N HN 0.412 nan 8.380 nan 0.000 0.461 212 E N 2.523 122.729 120.200 0.010 0.000 2.418 212 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 212 E C 0.755 177.357 176.600 0.004 0.000 1.026 212 E CA 0.786 57.192 56.400 0.010 0.000 0.862 212 E CB 0.318 30.018 29.700 0.001 0.000 0.799 212 E HN 0.590 nan 8.360 nan 0.000 0.518 213 K N 0.415 120.819 120.400 0.006 0.000 2.365 213 K HA 0.053 4.373 4.320 -0.000 0.000 0.197 213 K C 0.428 177.038 176.600 0.016 0.000 1.042 213 K CA 0.116 56.406 56.287 0.005 0.000 0.987 213 K CB 0.573 33.077 32.500 0.006 0.000 0.779 213 K HN -0.095 nan 8.250 nan 0.000 0.484 214 V N 2.661 122.590 119.914 0.025 0.000 2.508 214 V HA -0.010 4.110 4.120 -0.000 0.000 0.281 214 V C 0.601 176.719 176.094 0.041 0.000 1.041 214 V CA 0.149 62.471 62.300 0.036 0.000 1.016 214 V CB 1.109 32.956 31.823 0.041 0.000 0.984 214 V HN 0.271 nan 8.190 nan 0.000 0.478 215 N N 3.105 121.831 118.700 0.044 0.000 2.405 215 N HA 0.217 4.957 4.740 -0.000 0.000 0.175 215 N C 0.255 175.804 175.510 0.065 0.000 1.051 215 N CA 0.309 53.389 53.050 0.049 0.000 0.899 215 N CB 0.379 38.889 38.487 0.038 0.000 1.000 215 N HN 0.621 nan 8.380 nan 0.000 0.451 216 M N 0.678 120.315 119.600 0.061 0.000 2.413 216 M HA 0.322 4.802 4.480 -0.000 0.000 0.287 216 M C -2.249 174.092 176.300 0.067 0.000 1.186 216 M CA -0.530 54.809 55.300 0.064 0.000 0.927 216 M CB 1.832 34.466 32.600 0.057 0.000 1.715 216 M HN -0.250 nan 8.290 nan 0.000 0.478 217 I N 2.632 123.244 120.570 0.070 0.000 2.378 217 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 217 I C -0.231 175.948 176.117 0.104 0.000 0.992 217 I CA -0.291 61.062 61.300 0.088 0.000 1.154 217 I CB 1.535 39.581 38.000 0.076 0.000 1.315 217 I HN 0.736 nan 8.210 nan 0.000 0.448 218 S N 7.390 123.165 115.700 0.125 0.000 2.669 218 S HA 0.539 5.009 4.470 -0.000 0.000 0.315 218 S C -1.092 173.616 174.600 0.181 0.000 1.106 218 S CA -0.422 57.851 58.200 0.122 0.000 1.107 218 S CB 0.219 63.464 63.200 0.075 0.000 0.990 218 S HN 0.358 nan 8.310 nan 0.000 0.471 219 F N 4.084 124.058 119.950 0.040 0.000 2.482 219 F HA 0.680 5.207 4.527 0.000 0.000 0.331 219 F C -0.381 175.442 175.800 0.039 0.000 1.115 219 F CA -0.178 57.851 58.000 0.049 0.000 0.955 219 F CB 1.979 41.003 39.000 0.039 0.000 1.136 219 F HN 0.370 nan 8.300 nan 0.000 0.452 220 T N 4.800 118.857 114.554 -0.829 0.000 2.809 220 T HA 0.786 5.136 4.350 -0.000 0.000 0.284 220 T C -0.103 173.931 174.700 -1.111 0.000 0.992 220 T CA -0.183 61.506 62.100 -0.685 0.000 0.957 220 T CB 1.144 69.844 68.868 -0.280 0.000 0.942 220 T HN 1.124 nan 8.240 nan 0.000 0.439 221 G N 1.925 110.260 108.800 -0.776 0.000 2.455 221 G HA2 0.386 4.346 3.960 -0.000 0.000 0.223 221 G HA3 0.386 4.346 3.960 -0.000 0.000 0.223 221 G C -0.520 174.368 174.900 -0.019 0.000 1.226 221 G CA -0.228 44.626 45.100 -0.410 0.000 0.948 221 G HN 0.973 nan 8.290 nan 0.000 0.478 222 S N 0.214 115.994 115.700 0.133 0.000 2.562 222 S HA 0.448 4.918 4.470 -0.000 0.000 0.281 222 S C 1.458 176.150 174.600 0.153 0.000 1.333 222 S CA 0.964 59.189 58.200 0.042 0.000 1.052 222 S CB 1.453 64.637 63.200 -0.025 0.000 0.884 222 S HN 1.077 nan 8.310 nan 0.000 0.506 223 S N 2.514 118.262 115.700 0.080 0.000 2.370 223 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 223 S C 1.817 176.485 174.600 0.114 0.000 1.033 223 S CA 1.547 59.834 58.200 0.145 0.000 1.011 223 S CB -0.496 62.864 63.200 0.267 0.000 0.852 223 S HN 0.895 nan 8.310 nan 0.000 0.457 224 K N 1.217 121.665 120.400 0.080 0.000 2.057 224 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 224 K C 1.906 178.494 176.600 -0.019 0.000 1.049 224 K CA 1.434 57.740 56.287 0.033 0.000 0.931 224 K CB -0.254 32.256 32.500 0.018 0.000 0.714 224 K HN 0.194 nan 8.250 nan 0.000 0.440 225 V N 1.047 120.941 119.914 -0.033 0.000 2.358 225 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 225 V C 2.506 178.417 176.094 -0.306 0.000 1.047 225 V CA 2.059 64.257 62.300 -0.170 0.000 1.035 225 V CB -0.939 30.784 31.823 -0.167 0.000 0.658 225 V HN 0.652 nan 8.190 nan 0.000 0.452 226 G N -0.225 108.467 108.800 -0.181 0.000 2.476 226 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 226 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 226 G C 1.491 176.340 174.900 -0.084 0.000 1.164 226 G CA 1.221 46.250 45.100 -0.118 0.000 0.768 226 G HN 0.598 nan 8.290 nan 0.000 0.560 227 E N 0.064 120.241 120.200 -0.039 0.000 2.058 227 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 227 E C 2.473 179.035 176.600 -0.064 0.000 0.997 227 E CA 0.912 57.291 56.400 -0.035 0.000 0.801 227 E CB -0.351 29.341 29.700 -0.014 0.000 0.746 227 E HN 0.442 nan 8.360 nan 0.000 0.450 228 L N 0.387 121.558 121.223 -0.088 0.000 2.083 228 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 228 L C 2.501 179.303 176.870 -0.112 0.000 1.083 228 L CA 0.993 55.777 54.840 -0.094 0.000 0.752 228 L CB -0.294 41.704 42.059 -0.102 0.000 0.899 228 L HN 0.305 nan 8.230 nan 0.000 0.433 229 I N -0.280 120.191 120.570 -0.165 0.000 2.208 229 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 229 I C 2.664 178.728 176.117 -0.089 0.000 1.097 229 I CA 1.962 63.167 61.300 -0.157 0.000 1.363 229 I CB -0.621 37.235 38.000 -0.240 0.000 1.051 229 I HN 0.462 nan 8.210 nan 0.000 0.413 230 T N -1.351 113.159 114.554 -0.073 0.000 2.881 230 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 230 T C 1.678 176.350 174.700 -0.047 0.000 1.068 230 T CA 1.080 63.150 62.100 -0.050 0.000 1.131 230 T CB -0.282 68.561 68.868 -0.041 0.000 0.871 230 T HN 0.364 nan 8.240 nan 0.000 0.479 231 K N 0.517 120.887 120.400 -0.050 0.000 2.361 231 K HA 0.195 4.515 4.320 -0.000 0.000 0.196 231 K C 2.056 178.633 176.600 -0.038 0.000 1.039 231 K CA 0.531 56.793 56.287 -0.042 0.000 1.001 231 K CB 0.215 32.690 32.500 -0.041 0.000 0.795 231 K HN 0.343 nan 8.250 nan 0.000 0.495 232 K N -0.450 119.924 120.400 -0.043 0.000 2.425 232 K HA 0.220 4.540 4.320 -0.000 0.000 0.201 232 K C 1.757 178.343 176.600 -0.024 0.000 1.128 232 K CA 0.254 56.519 56.287 -0.036 0.000 1.000 232 K CB 0.769 33.239 32.500 -0.050 0.000 0.961 232 K HN -0.011 nan 8.250 nan 0.000 0.555 233 A N 1.777 124.582 122.820 -0.025 0.000 1.969 233 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 233 A C 1.360 178.957 177.584 0.022 0.000 1.169 233 A CA 1.710 53.744 52.037 -0.005 0.000 0.635 233 A CB -0.797 18.200 19.000 -0.006 0.000 0.810 233 A HN 0.401 nan 8.150 nan 0.000 0.445 234 G N -1.383 107.426 108.800 0.017 0.000 2.527 234 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.268 234 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.268 234 G C 0.009 174.959 174.900 0.082 0.000 1.175 234 G CA 0.181 45.310 45.100 0.048 0.000 0.962 234 G HN 0.898 nan 8.290 nan 0.000 0.560 235 F N 3.794 123.740 119.950 -0.007 0.000 2.605 235 F HA 0.629 5.156 4.527 -0.000 0.000 0.352 235 F C 0.738 176.538 175.800 -0.001 0.000 1.236 235 F CA -0.177 57.820 58.000 -0.004 0.000 1.267 235 F CB -0.510 38.488 39.000 -0.004 0.000 1.632 235 F HN 0.382 nan 8.300 nan 0.000 0.639 236 K N 2.772 123.311 120.400 0.232 0.000 2.508 236 K HA 0.347 4.667 4.320 -0.000 0.000 0.260 236 K C -0.615 176.046 176.600 0.101 0.000 0.949 236 K CA -1.157 55.228 56.287 0.163 0.000 0.834 236 K CB 2.631 35.189 32.500 0.096 0.000 1.365 236 K HN 0.160 nan 8.250 nan 0.000 0.437 237 K N 1.735 122.191 120.400 0.093 0.000 2.326 237 K HA 0.309 4.629 4.320 -0.000 0.000 0.275 237 K C -0.379 176.249 176.600 0.046 0.000 1.018 237 K CA 0.180 56.501 56.287 0.057 0.000 0.962 237 K CB 0.424 32.959 32.500 0.057 0.000 0.953 237 K HN 0.385 nan 8.250 nan 0.000 0.475 238 I N 1.834 122.422 120.570 0.031 0.000 2.499 238 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 238 I C -0.761 175.378 176.117 0.036 0.000 1.048 238 I CA -0.743 60.578 61.300 0.035 0.000 1.062 238 I CB 2.079 40.090 38.000 0.018 0.000 1.238 238 I HN 0.568 nan 8.210 nan 0.000 0.426 239 A N 7.844 130.697 122.820 0.055 0.000 2.343 239 A HA 0.925 5.245 4.320 -0.000 0.000 0.316 239 A C -1.046 176.589 177.584 0.085 0.000 1.104 239 A CA -0.446 51.622 52.037 0.051 0.000 0.768 239 A CB 1.085 20.111 19.000 0.044 0.000 1.213 239 A HN 0.683 nan 8.150 nan 0.000 0.456 240 L N 2.022 123.287 121.223 0.070 0.000 2.410 240 L HA 0.535 4.875 4.340 -0.000 0.000 0.270 240 L C -0.631 176.264 176.870 0.041 0.000 0.983 240 L CA -0.569 54.342 54.840 0.119 0.000 0.822 240 L CB 2.207 44.346 42.059 0.134 0.000 1.285 240 L HN 0.603 nan 8.230 nan 0.000 0.409 241 E N 5.075 125.289 120.200 0.023 0.000 2.255 241 E HA 0.495 4.845 4.350 -0.000 0.000 0.245 241 E C -0.698 175.879 176.600 -0.038 0.000 0.909 241 E CA -0.199 56.169 56.400 -0.054 0.000 0.747 241 E CB 2.127 31.793 29.700 -0.056 0.000 1.215 241 E HN 0.488 nan 8.360 nan 0.000 0.424 242 L N 0.019 121.235 121.223 -0.011 0.000 2.793 242 L HA 0.730 5.070 4.340 -0.000 0.000 0.242 242 L C 1.164 178.024 176.870 -0.017 0.000 1.315 242 L CA -0.956 53.898 54.840 0.023 0.000 1.263 242 L CB 0.338 42.452 42.059 0.091 0.000 2.076 242 L HN 0.395 nan 8.230 nan 0.000 0.575 243 G N -1.957 106.809 108.800 -0.056 0.000 3.119 243 G HA2 0.741 4.701 3.960 -0.000 0.000 0.206 243 G HA3 0.741 4.701 3.960 -0.000 0.000 0.206 243 G C -0.980 173.775 174.900 -0.242 0.000 1.313 243 G CA -0.291 44.755 45.100 -0.090 0.000 1.010 243 G HN 0.877 nan 8.290 nan 0.000 0.578 244 G N -2.791 105.824 108.800 -0.308 0.000 2.349 244 G HA2 0.471 4.431 3.960 -0.000 0.000 0.294 244 G HA3 0.471 4.431 3.960 -0.000 0.000 0.294 244 G C -1.855 172.973 174.900 -0.121 0.000 1.380 244 G CA -0.297 44.551 45.100 -0.420 0.000 0.811 244 G HN 1.041 nan 8.290 nan 0.000 0.519 245 V N 2.299 122.267 119.914 0.090 0.000 2.270 245 V HA 0.283 4.403 4.120 -0.000 0.000 0.263 245 V C -0.360 175.863 176.094 0.214 0.000 1.066 245 V CA -1.227 61.178 62.300 0.176 0.000 0.857 245 V CB 0.468 32.435 31.823 0.240 0.000 1.099 245 V HN 0.517 nan 8.190 nan 0.000 0.476 246 N N 6.932 125.725 118.700 0.154 0.000 2.405 246 N HA 0.226 4.966 4.740 -0.000 0.000 0.260 246 N C -2.528 173.002 175.510 0.034 0.000 1.152 246 N CA -1.033 52.090 53.050 0.120 0.000 0.948 246 N CB 1.512 40.059 38.487 0.100 0.000 1.111 246 N HN 0.360 nan 8.380 nan 0.000 0.485 247 P HA 0.171 nan 4.420 nan 0.000 0.286 247 P C -0.739 176.500 177.300 -0.102 0.000 1.269 247 P CA -0.300 62.773 63.100 -0.045 0.000 0.787 247 P CB 1.161 32.853 31.700 -0.012 0.000 0.920 248 N N 3.722 122.393 118.700 -0.049 0.000 2.407 248 N HA 0.379 5.119 4.740 -0.000 0.000 0.277 248 N C -0.471 175.016 175.510 -0.039 0.000 0.995 248 N CA -0.554 52.489 53.050 -0.012 0.000 0.903 248 N CB 1.609 40.128 38.487 0.052 0.000 1.218 248 N HN 0.356 nan 8.380 nan 0.000 0.487 249 I N 2.146 122.698 120.570 -0.030 0.000 2.354 249 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 249 I C -0.246 175.822 176.117 -0.082 0.000 0.989 249 I CA -0.881 60.355 61.300 -0.108 0.000 1.188 249 I CB 1.850 39.742 38.000 -0.180 0.000 1.342 249 I HN 0.051 nan 8.210 nan 0.000 0.457 250 V N 7.330 127.117 119.914 -0.212 0.000 2.313 250 V HA 0.361 4.481 4.120 -0.000 0.000 0.278 250 V C 0.331 176.294 176.094 -0.219 0.000 1.017 250 V CA -0.553 61.598 62.300 -0.249 0.000 0.823 250 V CB 1.039 32.507 31.823 -0.592 0.000 1.010 250 V HN 0.516 nan 8.190 nan 0.000 0.443 251 L N 3.615 124.737 121.223 -0.167 0.000 2.466 251 L HA 0.369 4.709 4.340 -0.000 0.000 0.257 251 L C 1.827 178.643 176.870 -0.090 0.000 1.189 251 L CA -0.460 54.294 54.840 -0.142 0.000 0.813 251 L CB 0.501 42.461 42.059 -0.164 0.000 1.118 251 L HN 0.592 nan 8.230 nan 0.000 0.471 252 K N 0.847 121.211 120.400 -0.060 0.000 2.144 252 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 252 K C 0.978 177.566 176.600 -0.021 0.000 1.047 252 K CA 2.095 58.363 56.287 -0.033 0.000 0.927 252 K CB -0.154 32.337 32.500 -0.015 0.000 0.716 252 K HN 0.721 nan 8.250 nan 0.000 0.454 253 D N -0.580 119.807 120.400 -0.022 0.000 2.368 253 D HA 0.068 4.708 4.640 -0.000 0.000 0.218 253 D C 0.059 176.359 176.300 -0.000 0.000 1.112 253 D CA -0.163 53.832 54.000 -0.008 0.000 0.834 253 D CB -0.023 40.773 40.800 -0.007 0.000 0.953 253 D HN 0.007 nan 8.370 nan 0.000 0.505 254 A N 0.826 123.644 122.820 -0.003 0.000 2.498 254 A HA 0.076 4.396 4.320 -0.000 0.000 0.239 254 A C 0.335 177.939 177.584 0.035 0.000 1.068 254 A CA -0.226 51.828 52.037 0.028 0.000 0.766 254 A CB 0.213 19.225 19.000 0.021 0.000 1.003 254 A HN 0.143 nan 8.150 nan 0.000 0.497 255 D N 2.366 122.799 120.400 0.056 0.000 2.349 255 D HA 0.078 4.718 4.640 -0.000 0.000 0.266 255 D C 1.010 177.339 176.300 0.048 0.000 1.293 255 D CA 0.185 54.216 54.000 0.051 0.000 0.926 255 D CB 0.278 41.114 40.800 0.059 0.000 1.090 255 D HN 0.488 nan 8.370 nan 0.000 0.502 256 L N 3.650 124.901 121.223 0.046 0.000 2.093 256 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 256 L C 2.033 178.933 176.870 0.049 0.000 1.085 256 L CA 0.793 55.674 54.840 0.068 0.000 0.755 256 L CB -0.290 41.822 42.059 0.088 0.000 0.904 256 L HN 0.438 nan 8.230 nan 0.000 0.435 257 N N -0.344 118.378 118.700 0.036 0.000 2.069 257 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 257 N C 1.778 177.308 175.510 0.033 0.000 1.031 257 N CA 1.046 54.112 53.050 0.027 0.000 0.852 257 N CB 0.100 38.601 38.487 0.024 0.000 1.018 257 N HN 0.198 nan 8.380 nan 0.000 0.423 258 K N 0.873 121.300 120.400 0.046 0.000 2.057 258 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 258 K C 2.059 178.691 176.600 0.052 0.000 1.049 258 K CA 0.977 57.307 56.287 0.071 0.000 0.931 258 K CB -0.400 32.160 32.500 0.101 0.000 0.714 258 K HN 0.185 nan 8.250 nan 0.000 0.440 259 A N 1.371 124.158 122.820 -0.055 0.000 1.873 259 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 259 A C 2.557 180.004 177.584 -0.228 0.000 1.186 259 A CA 1.440 53.199 52.037 -0.464 0.000 0.616 259 A CB -0.734 17.882 19.000 -0.639 0.000 0.823 259 A HN 0.044 nan 8.150 nan 0.000 0.442 260 V N 1.167 121.080 119.914 -0.001 0.000 2.252 260 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 260 V C 2.381 178.545 176.094 0.117 0.000 1.056 260 V CA 2.323 64.666 62.300 0.071 0.000 1.022 260 V CB -1.001 30.814 31.823 -0.013 0.000 0.641 260 V HN 0.569 nan 8.190 nan 0.000 0.445 261 N N 0.419 119.164 118.700 0.074 0.000 2.084 261 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 261 N C 1.876 177.463 175.510 0.128 0.000 1.030 261 N CA 1.776 54.881 53.050 0.092 0.000 0.849 261 N CB -0.617 37.913 38.487 0.073 0.000 1.012 261 N HN 0.502 nan 8.380 nan 0.000 0.423 262 A N 0.933 123.835 122.820 0.135 0.000 1.902 262 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 262 A C 2.345 180.050 177.584 0.202 0.000 1.181 262 A CA 0.969 53.127 52.037 0.202 0.000 0.623 262 A CB -0.650 18.563 19.000 0.355 0.000 0.818 262 A HN 0.227 nan 8.150 nan 0.000 0.443 263 L N -0.367 120.947 121.223 0.153 0.000 2.240 263 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 263 L C 2.244 179.308 176.870 0.322 0.000 1.106 263 L CA 0.111 55.056 54.840 0.176 0.000 0.793 263 L CB -0.298 41.778 42.059 0.028 0.000 0.927 263 L HN 0.292 nan 8.230 nan 0.000 0.446 264 I N 0.523 121.317 120.570 0.372 0.000 2.163 264 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 264 I C 2.442 178.699 176.117 0.233 0.000 1.085 264 I CA 1.702 63.188 61.300 0.310 0.000 1.347 264 I CB -0.756 37.359 38.000 0.192 0.000 1.044 264 I HN 0.291 nan 8.210 nan 0.000 0.408 265 K N 0.436 120.946 120.400 0.183 0.000 2.009 265 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 265 K C 2.142 178.812 176.600 0.116 0.000 1.049 265 K CA 1.607 57.987 56.287 0.155 0.000 0.929 265 K CB -0.655 31.931 32.500 0.144 0.000 0.714 265 K HN 0.426 nan 8.250 nan 0.000 0.440 266 G N 0.340 109.202 108.800 0.104 0.000 2.432 266 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 266 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 266 G C 1.492 176.371 174.900 -0.034 0.000 1.135 266 G CA 0.897 46.036 45.100 0.065 0.000 0.767 266 G HN 0.182 nan 8.290 nan 0.000 0.550 267 S N -0.112 115.488 115.700 -0.167 0.000 2.395 267 S HA 0.118 4.588 4.470 -0.000 0.000 0.225 267 S C 1.425 175.679 174.600 -0.577 0.000 1.027 267 S CA 0.646 58.533 58.200 -0.522 0.000 0.965 267 S CB -0.135 62.456 63.200 -1.014 0.000 0.812 267 S HN 0.345 nan 8.310 nan 0.000 0.482 268 F N 0.279 120.290 119.950 0.103 0.000 2.767 268 F HA 0.446 4.973 4.527 -0.000 0.000 0.323 268 F C 0.443 176.280 175.800 0.062 0.000 1.091 268 F CA -1.182 56.855 58.000 0.062 0.000 1.192 268 F CB 0.012 39.033 39.000 0.034 0.000 1.056 268 F HN -0.004 nan 8.300 nan 0.000 0.571 269 I N 1.543 122.237 120.570 0.207 0.000 2.752 269 I HA -0.230 3.940 4.170 -0.000 0.000 0.289 269 I C 0.996 177.249 176.117 0.226 0.000 1.197 269 I CA 0.501 61.918 61.300 0.195 0.000 1.432 269 I CB -0.633 37.471 38.000 0.174 0.000 1.359 269 I HN 0.358 nan 8.210 nan 0.000 0.571 270 Y N 5.910 126.242 120.300 0.054 0.000 3.305 270 Y HA -0.328 4.222 4.550 0.000 0.000 0.214 270 Y C 1.169 177.091 175.900 0.037 0.000 1.185 270 Y CA 0.749 58.850 58.100 0.001 0.000 1.326 270 Y CB -1.332 37.073 38.460 -0.091 0.000 1.367 270 Y HN 0.812 nan 8.280 nan 0.000 0.588 271 A N -0.850 121.977 122.820 0.011 0.000 2.799 271 A HA 0.038 4.358 4.320 -0.000 0.000 0.287 271 A C 2.535 180.116 177.584 -0.006 0.000 1.484 271 A CA 1.847 53.889 52.037 0.009 0.000 0.813 271 A CB -1.904 17.049 19.000 -0.078 0.000 1.009 271 A HN 2.577 nan 8.150 nan 0.000 0.545 272 G N -2.254 106.548 108.800 0.003 0.000 2.155 272 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 272 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 272 G C 0.135 174.878 174.900 -0.263 0.000 0.983 272 G CA 0.878 45.939 45.100 -0.064 0.000 0.676 272 G HN 1.367 nan 8.290 nan 0.000 0.528 273 Q N 0.023 119.608 119.800 -0.358 0.000 2.894 273 Q HA 0.465 4.805 4.340 -0.000 0.000 0.358 273 Q C -0.201 175.332 176.000 -0.780 0.000 1.155 273 Q CA -0.077 55.272 55.803 -0.757 0.000 0.960 273 Q CB 0.890 29.398 28.738 -0.384 0.000 1.428 273 Q HN 0.355 nan 8.270 nan 0.000 0.437 274 V N -0.413 119.035 119.914 -0.777 0.000 2.709 274 V HA 0.050 4.170 4.120 -0.000 0.000 0.308 274 V C 1.154 177.110 176.094 -0.229 0.000 1.062 274 V CA -0.979 61.158 62.300 -0.272 0.000 0.901 274 V CB 1.421 33.241 31.823 -0.005 0.000 1.003 274 V HN 0.692 nan 8.190 nan 0.000 0.425 275 C N 2.069 121.405 119.300 0.061 0.000 2.410 275 C HA -0.090 4.370 4.460 -0.000 0.000 0.281 275 C C 1.722 176.755 174.990 0.071 0.000 1.318 275 C CA 1.187 60.324 59.018 0.199 0.000 1.776 275 C CB -1.379 26.453 27.740 0.154 0.000 1.942 275 C HN 0.867 nan 8.230 nan 0.000 0.508 276 I N -0.503 120.057 120.570 -0.016 0.000 3.904 276 I HA 0.253 4.423 4.170 -0.000 0.000 0.333 276 I C 0.541 176.659 176.117 0.002 0.000 1.361 276 I CA -0.318 60.965 61.300 -0.029 0.000 1.116 276 I CB -0.538 37.370 38.000 -0.152 0.000 1.028 276 I HN 0.011 nan 8.210 nan 0.000 0.398 277 S N 1.712 117.400 115.700 -0.021 0.000 2.559 277 S HA 0.115 4.585 4.470 -0.000 0.000 0.282 277 S C 0.527 175.134 174.600 0.011 0.000 1.336 277 S CA -0.423 57.766 58.200 -0.019 0.000 1.037 277 S CB 1.261 64.418 63.200 -0.072 0.000 0.853 277 S HN 0.213 nan 8.310 nan 0.000 0.523 278 V N 3.078 122.990 119.914 -0.003 0.000 2.509 278 V HA 0.127 4.247 4.120 -0.000 0.000 0.297 278 V C 1.462 177.561 176.094 0.009 0.000 1.014 278 V CA 0.981 63.282 62.300 0.000 0.000 1.127 278 V CB 0.350 32.154 31.823 -0.031 0.000 0.925 278 V HN 1.139 nan 8.190 nan 0.000 0.480 279 G N 4.780 113.604 108.800 0.040 0.000 2.709 279 G HA2 0.335 4.295 3.960 -0.000 0.000 0.208 279 G HA3 0.335 4.295 3.960 -0.000 0.000 0.208 279 G C 0.268 175.205 174.900 0.062 0.000 1.129 279 G CA 0.249 45.390 45.100 0.068 0.000 0.793 279 G HN 0.694 nan 8.290 nan 0.000 0.524 280 M N -0.845 118.779 119.600 0.039 0.000 2.471 280 M HA 0.608 5.088 4.480 -0.000 0.000 0.284 280 M C -2.225 174.061 176.300 -0.023 0.000 1.203 280 M CA -0.809 54.505 55.300 0.023 0.000 0.915 280 M CB 2.012 34.641 32.600 0.048 0.000 1.734 280 M HN -0.205 nan 8.290 nan 0.000 0.485 281 I N 3.632 124.167 120.570 -0.058 0.000 2.378 281 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 281 I C -1.016 175.023 176.117 -0.129 0.000 0.992 281 I CA -0.787 60.432 61.300 -0.135 0.000 1.154 281 I CB 1.800 39.663 38.000 -0.229 0.000 1.315 281 I HN 0.633 nan 8.210 nan 0.000 0.448 282 L N 7.339 128.479 121.223 -0.139 0.000 2.265 282 L HA 0.580 4.920 4.340 -0.000 0.000 0.289 282 L C -0.442 176.303 176.870 -0.209 0.000 1.033 282 L CA -0.685 54.084 54.840 -0.118 0.000 0.814 282 L CB 1.605 43.635 42.059 -0.048 0.000 1.203 282 L HN 0.338 nan 8.230 nan 0.000 0.423 283 V N 3.407 123.191 119.914 -0.216 0.000 2.604 283 V HA 0.280 4.400 4.120 -0.000 0.000 0.305 283 V C -0.225 175.776 176.094 -0.155 0.000 1.043 283 V CA -0.559 61.564 62.300 -0.294 0.000 0.888 283 V CB 2.186 33.727 31.823 -0.471 0.000 0.995 283 V HN 0.780 nan 8.190 nan 0.000 0.429 284 D N 3.961 124.278 120.400 -0.140 0.000 2.525 284 D HA -0.028 4.612 4.640 -0.000 0.000 0.235 284 D C 1.020 177.293 176.300 -0.045 0.000 1.137 284 D CA 0.515 54.473 54.000 -0.071 0.000 0.868 284 D CB 1.198 41.962 40.800 -0.060 0.000 1.180 284 D HN 0.754 nan 8.370 nan 0.000 0.465 285 E N 1.089 121.278 120.200 -0.019 0.000 2.118 285 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 285 E C 2.028 178.631 176.600 0.005 0.000 0.992 285 E CA 1.458 57.856 56.400 -0.003 0.000 0.804 285 E CB 0.052 29.755 29.700 0.004 0.000 0.741 285 E HN 0.552 nan 8.360 nan 0.000 0.458 286 S N 0.817 116.518 115.700 0.001 0.000 2.447 286 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 286 S C 1.883 176.492 174.600 0.014 0.000 1.006 286 S CA 1.090 59.295 58.200 0.008 0.000 0.957 286 S CB -0.448 62.755 63.200 0.005 0.000 0.773 286 S HN 0.459 nan 8.310 nan 0.000 0.507 287 I N -2.653 117.924 120.570 0.011 0.000 4.154 287 I HA 0.643 4.813 4.170 -0.000 0.000 0.334 287 I C 1.916 178.074 176.117 0.069 0.000 1.371 287 I CA -0.023 61.297 61.300 0.033 0.000 1.110 287 I CB -0.014 37.998 38.000 0.021 0.000 1.085 287 I HN 0.162 nan 8.210 nan 0.000 0.398 288 A N 1.774 124.623 122.820 0.049 0.000 1.877 288 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 288 A C 1.911 179.575 177.584 0.134 0.000 1.186 288 A CA 2.275 54.362 52.037 0.084 0.000 0.620 288 A CB -0.605 18.422 19.000 0.044 0.000 0.822 288 A HN 0.445 nan 8.150 nan 0.000 0.443 289 D N -0.154 120.299 120.400 0.088 0.000 2.092 289 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 289 D C 1.993 178.342 176.300 0.082 0.000 0.994 289 D CA 1.572 55.618 54.000 0.077 0.000 0.828 289 D CB -0.296 40.535 40.800 0.051 0.000 0.963 289 D HN 0.513 nan 8.370 nan 0.000 0.450 290 K N -0.181 120.268 120.400 0.082 0.000 2.026 290 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 290 K C 2.177 178.829 176.600 0.087 0.000 1.048 290 K CA 0.770 57.100 56.287 0.071 0.000 0.929 290 K CB -0.393 32.146 32.500 0.065 0.000 0.713 290 K HN 0.103 nan 8.250 nan 0.000 0.439 291 F N 2.015 121.966 119.950 0.002 0.000 2.095 291 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 291 F C 1.952 177.782 175.800 0.051 0.000 1.104 291 F CA 1.427 59.424 58.000 -0.004 0.000 1.232 291 F CB -0.185 38.779 39.000 -0.061 0.000 0.987 291 F HN -0.100 nan 8.300 nan 0.000 0.475 292 I N 0.248 120.892 120.570 0.123 0.000 2.179 292 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 292 I C 2.570 178.694 176.117 0.012 0.000 1.088 292 I CA 1.761 63.111 61.300 0.083 0.000 1.357 292 I CB -0.706 37.395 38.000 0.168 0.000 1.051 292 I HN 0.293 nan 8.210 nan 0.000 0.409 293 E N 1.219 121.425 120.200 0.010 0.000 2.058 293 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 293 E C 2.337 178.909 176.600 -0.046 0.000 0.997 293 E CA 1.685 58.081 56.400 -0.006 0.000 0.801 293 E CB -0.083 29.619 29.700 0.004 0.000 0.746 293 E HN 0.413 nan 8.360 nan 0.000 0.450 294 M N -0.297 119.254 119.600 -0.081 0.000 2.108 294 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 294 M C 2.216 178.437 176.300 -0.131 0.000 1.066 294 M CA 1.490 56.727 55.300 -0.105 0.000 1.107 294 M CB -0.371 32.160 32.600 -0.115 0.000 1.356 294 M HN 0.161 nan 8.290 nan 0.000 0.406 295 F N 0.446 120.150 119.950 -0.409 0.000 2.113 295 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 295 F C 2.074 177.790 175.800 -0.140 0.000 1.103 295 F CA 1.318 59.090 58.000 -0.379 0.000 1.248 295 F CB -0.387 38.192 39.000 -0.702 0.000 0.999 295 F HN -0.220 nan 8.300 nan 0.000 0.475 296 V N 0.980 120.836 119.914 -0.097 0.000 2.332 296 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 296 V C 2.162 178.167 176.094 -0.149 0.000 1.055 296 V CA 2.173 64.402 62.300 -0.117 0.000 1.038 296 V CB -0.885 30.934 31.823 -0.006 0.000 0.651 296 V HN 0.365 nan 8.190 nan 0.000 0.450 297 N N 0.001 118.632 118.700 -0.115 0.000 2.188 297 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 297 N C 1.800 177.240 175.510 -0.117 0.000 1.018 297 N CA 1.001 53.994 53.050 -0.096 0.000 0.858 297 N CB -0.234 38.213 38.487 -0.066 0.000 0.989 297 N HN 0.428 nan 8.380 nan 0.000 0.426 298 K N 0.792 121.100 120.400 -0.152 0.000 2.062 298 K HA 0.117 4.437 4.320 -0.000 0.000 0.205 298 K C 1.881 178.365 176.600 -0.194 0.000 1.051 298 K CA 0.739 56.938 56.287 -0.147 0.000 0.941 298 K CB -0.301 32.121 32.500 -0.130 0.000 0.719 298 K HN 0.114 nan 8.250 nan 0.000 0.440 299 A N 1.910 124.549 122.820 -0.301 0.000 1.969 299 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 299 A C 2.053 179.469 177.584 -0.279 0.000 1.169 299 A CA 1.284 53.099 52.037 -0.369 0.000 0.635 299 A CB -0.275 18.442 19.000 -0.471 0.000 0.810 299 A HN 0.224 nan 8.150 nan 0.000 0.445 300 K N -0.266 120.021 120.400 -0.187 0.000 2.103 300 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 300 K C 1.610 178.151 176.600 -0.098 0.000 1.048 300 K CA 1.769 57.983 56.287 -0.120 0.000 0.930 300 K CB -0.327 32.120 32.500 -0.088 0.000 0.716 300 K HN 0.568 nan 8.250 nan 0.000 0.444 301 V N -0.901 118.952 119.914 -0.102 0.000 3.649 301 V HA 0.167 4.287 4.120 -0.000 0.000 0.275 301 V C 0.594 176.643 176.094 -0.075 0.000 1.281 301 V CA -0.109 62.147 62.300 -0.072 0.000 1.143 301 V CB -0.654 31.134 31.823 -0.058 0.000 0.892 301 V HN 0.033 nan 8.190 nan 0.000 0.441 302 L N 2.341 123.496 121.223 -0.113 0.000 2.453 302 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 302 L C 0.354 177.171 176.870 -0.088 0.000 1.182 302 L CA 0.112 54.883 54.840 -0.115 0.000 0.858 302 L CB -0.004 41.937 42.059 -0.197 0.000 1.120 302 L HN 0.273 nan 8.230 nan 0.000 0.474 303 N N 2.804 121.463 118.700 -0.068 0.000 2.405 303 N HA 0.163 4.903 4.740 -0.000 0.000 0.260 303 N C -0.703 174.756 175.510 -0.086 0.000 1.152 303 N CA -0.092 52.924 53.050 -0.056 0.000 0.948 303 N CB 1.338 39.800 38.487 -0.042 0.000 1.111 303 N HN 0.197 nan 8.380 nan 0.000 0.485 304 V N 1.273 121.125 119.914 -0.103 0.000 2.398 304 V HA 0.853 4.973 4.120 -0.000 0.000 0.286 304 V C 0.937 176.966 176.094 -0.108 0.000 1.026 304 V CA -0.317 61.867 62.300 -0.193 0.000 0.868 304 V CB 0.925 32.464 31.823 -0.472 0.000 0.982 304 V HN 0.887 nan 8.190 nan 0.000 0.443 305 G N 3.999 112.750 108.800 -0.083 0.000 2.455 305 G HA2 0.041 4.001 3.960 -0.000 0.000 0.223 305 G HA3 0.041 4.001 3.960 -0.000 0.000 0.223 305 G C -0.856 173.866 174.900 -0.296 0.000 1.226 305 G CA -0.757 44.340 45.100 -0.004 0.000 0.948 305 G HN 0.560 nan 8.290 nan 0.000 0.478 306 N N 2.075 120.431 118.700 -0.573 0.000 2.414 306 N HA 0.232 4.972 4.740 -0.000 0.000 0.268 306 N C -1.159 174.040 175.510 -0.518 0.000 1.286 306 N CA -1.267 51.154 53.050 -1.049 0.000 0.896 306 N CB 1.559 39.687 38.487 -0.598 0.000 1.093 306 N HN 0.017 nan 8.380 nan 0.000 0.480 307 P HA -0.110 nan 4.420 nan 0.000 0.219 307 P C 1.403 178.616 177.300 -0.145 0.000 1.146 307 P CA 0.997 63.978 63.100 -0.198 0.000 0.808 307 P CB 0.275 31.908 31.700 -0.111 0.000 0.779 308 L N -1.225 119.900 121.223 -0.163 0.000 2.275 308 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 308 L C 1.202 178.021 176.870 -0.085 0.000 1.119 308 L CA 0.555 55.336 54.840 -0.098 0.000 0.790 308 L CB -0.720 41.292 42.059 -0.078 0.000 0.919 308 L HN 0.016 nan 8.230 nan 0.000 0.443 309 D N 0.419 120.754 120.400 -0.109 0.000 2.390 309 D HA -0.062 4.578 4.640 -0.000 0.000 0.249 309 D C 1.009 177.273 176.300 -0.060 0.000 1.144 309 D CA 0.109 54.062 54.000 -0.078 0.000 0.880 309 D CB 1.194 41.941 40.800 -0.088 0.000 1.182 309 D HN 0.055 nan 8.370 nan 0.000 0.451 310 E N 3.083 123.258 120.200 -0.041 0.000 2.160 310 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 310 E C 1.144 177.727 176.600 -0.027 0.000 0.991 310 E CA 1.000 57.382 56.400 -0.030 0.000 0.810 310 E CB 0.168 29.855 29.700 -0.021 0.000 0.742 310 E HN 0.554 nan 8.360 nan 0.000 0.466 311 K N 0.362 120.744 120.400 -0.031 0.000 2.426 311 K HA 0.069 4.389 4.320 -0.000 0.000 0.193 311 K C 0.363 176.943 176.600 -0.033 0.000 1.028 311 K CA 0.061 56.332 56.287 -0.026 0.000 1.047 311 K CB 0.351 32.837 32.500 -0.023 0.000 0.821 311 K HN -0.071 nan 8.250 nan 0.000 0.513 312 T N 2.168 116.694 114.554 -0.047 0.000 2.853 312 T HA -0.009 4.341 4.350 -0.000 0.000 0.298 312 T C 0.506 175.183 174.700 -0.039 0.000 0.978 312 T CA 0.190 62.255 62.100 -0.058 0.000 1.152 312 T CB 0.780 69.593 68.868 -0.093 0.000 0.914 312 T HN 0.100 nan 8.240 nan 0.000 0.539 313 D N 1.769 122.146 120.400 -0.039 0.000 2.323 313 D HA 0.098 4.738 4.640 -0.000 0.000 0.218 313 D C 0.325 176.621 176.300 -0.007 0.000 0.973 313 D CA 0.698 54.688 54.000 -0.017 0.000 0.890 313 D CB 0.569 41.353 40.800 -0.027 0.000 1.011 313 D HN 0.280 nan 8.370 nan 0.000 0.499 314 V N 0.961 120.848 119.914 -0.045 0.000 2.482 314 V HA 0.587 4.707 4.120 -0.000 0.000 0.295 314 V C 0.598 176.655 176.094 -0.061 0.000 1.026 314 V CA -0.875 61.400 62.300 -0.042 0.000 0.856 314 V CB 1.657 33.422 31.823 -0.096 0.000 1.001 314 V HN 0.052 nan 8.190 nan 0.000 0.424 315 G N 5.128 113.917 108.800 -0.018 0.000 2.583 315 G HA2 0.716 4.676 3.960 -0.000 0.000 0.280 315 G HA3 0.716 4.676 3.960 -0.000 0.000 0.280 315 G C -2.688 172.233 174.900 0.035 0.000 1.376 315 G CA -1.353 43.745 45.100 -0.002 0.000 1.043 315 G HN 0.547 nan 8.290 nan 0.000 0.538 316 P HA 0.285 nan 4.420 nan 0.000 0.276 316 P C -0.030 177.303 177.300 0.055 0.000 1.252 316 P CA -0.465 62.708 63.100 0.121 0.000 0.802 316 P CB 1.197 33.013 31.700 0.193 0.000 1.035 317 L N 1.107 122.386 121.223 0.093 0.000 2.472 317 L HA 0.083 4.423 4.340 -0.000 0.000 0.260 317 L C 2.209 179.101 176.870 0.037 0.000 1.209 317 L CA -0.376 54.516 54.840 0.086 0.000 0.817 317 L CB -0.125 42.071 42.059 0.228 0.000 1.106 317 L HN 0.288 nan 8.230 nan 0.000 0.479 318 I N 0.108 120.644 120.570 -0.057 0.000 2.614 318 I HA -0.120 4.050 4.170 -0.000 0.000 0.258 318 I C 0.865 176.900 176.117 -0.137 0.000 1.189 318 I CA 0.853 62.021 61.300 -0.220 0.000 1.462 318 I CB -0.003 37.503 38.000 -0.823 0.000 1.092 318 I HN 0.680 nan 8.210 nan 0.000 0.442 319 S N -3.030 112.653 115.700 -0.028 0.000 2.570 319 S HA 0.359 4.829 4.470 -0.000 0.000 0.270 319 S C 0.568 175.222 174.600 0.091 0.000 1.149 319 S CA -0.390 57.819 58.200 0.016 0.000 0.837 319 S CB 1.173 64.365 63.200 -0.012 0.000 1.124 319 S HN -0.167 nan 8.310 nan 0.000 0.465 320 V N 1.757 121.714 119.914 0.071 0.000 2.295 320 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 320 V C 2.481 178.645 176.094 0.116 0.000 1.049 320 V CA 2.561 64.913 62.300 0.086 0.000 1.024 320 V CB -1.335 30.520 31.823 0.053 0.000 0.648 320 V HN 0.951 nan 8.190 nan 0.000 0.447 321 E N -0.260 120.002 120.200 0.103 0.000 2.070 321 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 321 E C 2.137 178.852 176.600 0.192 0.000 1.004 321 E CA 1.949 58.421 56.400 0.121 0.000 0.805 321 E CB -0.498 29.251 29.700 0.081 0.000 0.744 321 E HN 0.787 nan 8.360 nan 0.000 0.451 322 H N 0.125 119.255 119.070 0.099 0.000 2.321 322 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 322 H C 1.925 177.415 175.328 0.269 0.000 1.087 322 H CA 1.842 57.987 56.048 0.162 0.000 1.319 322 H CB -0.410 29.404 29.762 0.086 0.000 1.379 322 H HN 0.172 nan 8.280 nan 0.000 0.501 323 A N 0.627 123.556 122.820 0.181 0.000 1.940 323 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 323 A C 2.260 179.982 177.584 0.230 0.000 1.176 323 A CA 2.008 54.176 52.037 0.220 0.000 0.631 323 A CB -0.537 18.634 19.000 0.285 0.000 0.814 323 A HN 0.686 nan 8.150 nan 0.000 0.446 324 E N -1.869 118.443 120.200 0.187 0.000 2.072 324 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 324 E C 1.736 178.434 176.600 0.163 0.000 0.985 324 E CA 1.268 57.764 56.400 0.161 0.000 0.801 324 E CB -0.238 29.543 29.700 0.135 0.000 0.750 324 E HN 0.882 nan 8.360 nan 0.000 0.452 325 W N 0.964 122.256 121.300 -0.013 0.000 2.379 325 W HA -0.199 4.461 4.660 -0.000 0.000 0.307 325 W C 1.924 178.397 176.519 -0.076 0.000 1.200 325 W CA 1.148 58.472 57.345 -0.036 0.000 1.297 325 W CB -0.326 29.113 29.460 -0.034 0.000 1.140 325 W HN -0.199 nan 8.180 nan 0.000 0.507 326 V N 1.097 120.923 119.914 -0.146 0.000 2.287 326 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 326 V C 2.297 178.251 176.094 -0.233 0.000 1.053 326 V CA 2.474 64.525 62.300 -0.416 0.000 1.027 326 V CB -1.212 30.290 31.823 -0.536 0.000 0.646 326 V HN 0.356 nan 8.190 nan 0.000 0.447 327 E N 0.292 120.547 120.200 0.092 0.000 2.070 327 E HA -0.312 4.038 4.350 -0.000 0.000 0.197 327 E C 2.276 178.876 176.600 -0.001 0.000 1.004 327 E CA 1.887 58.403 56.400 0.193 0.000 0.805 327 E CB -0.109 29.708 29.700 0.195 0.000 0.744 327 E HN 0.592 nan 8.360 nan 0.000 0.451 328 K N -0.159 120.184 120.400 -0.095 0.000 2.032 328 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 328 K C 2.161 178.629 176.600 -0.220 0.000 1.048 328 K CA 1.602 57.804 56.287 -0.142 0.000 0.927 328 K CB -0.081 32.332 32.500 -0.146 0.000 0.712 328 K HN 0.063 nan 8.250 nan 0.000 0.441 329 V N 0.839 120.504 119.914 -0.415 0.000 2.343 329 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 329 V C 2.233 178.212 176.094 -0.191 0.000 1.051 329 V CA 1.475 63.539 62.300 -0.393 0.000 1.036 329 V CB -0.397 31.029 31.823 -0.662 0.000 0.654 329 V HN 0.095 nan 8.190 nan 0.000 0.451 330 V N -0.092 119.745 119.914 -0.128 0.000 2.295 330 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 330 V C 2.445 178.534 176.094 -0.008 0.000 1.049 330 V CA 2.101 64.390 62.300 -0.018 0.000 1.024 330 V CB -0.673 31.207 31.823 0.095 0.000 0.648 330 V HN 0.601 nan 8.190 nan 0.000 0.447 331 E N 0.074 120.263 120.200 -0.017 0.000 2.049 331 E HA -0.329 4.021 4.350 -0.000 0.000 0.198 331 E C 2.239 178.827 176.600 -0.020 0.000 1.007 331 E CA 1.795 58.187 56.400 -0.014 0.000 0.809 331 E CB -0.197 29.492 29.700 -0.018 0.000 0.749 331 E HN 0.438 nan 8.360 nan 0.000 0.450 332 K N 0.998 121.373 120.400 -0.042 0.000 2.057 332 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 332 K C 1.877 178.466 176.600 -0.019 0.000 1.049 332 K CA 1.429 57.696 56.287 -0.033 0.000 0.931 332 K CB -0.335 32.134 32.500 -0.051 0.000 0.714 332 K HN 0.114 nan 8.250 nan 0.000 0.440 333 A N 0.523 123.330 122.820 -0.023 0.000 1.933 333 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 333 A C 2.208 179.798 177.584 0.011 0.000 1.175 333 A CA 1.701 53.736 52.037 -0.002 0.000 0.628 333 A CB -0.622 18.379 19.000 0.001 0.000 0.814 333 A HN 0.375 nan 8.150 nan 0.000 0.444 334 I N -0.417 120.159 120.570 0.010 0.000 2.353 334 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 334 I C 1.749 177.873 176.117 0.011 0.000 1.119 334 I CA 1.092 62.401 61.300 0.015 0.000 1.417 334 I CB -0.401 37.609 38.000 0.017 0.000 1.078 334 I HN 0.203 nan 8.210 nan 0.000 0.421 335 D N 1.171 121.574 120.400 0.005 0.000 2.133 335 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 335 D C 1.842 178.147 176.300 0.008 0.000 0.997 335 D CA 1.362 55.365 54.000 0.005 0.000 0.840 335 D CB -0.233 40.568 40.800 0.001 0.000 0.947 335 D HN 0.440 nan 8.370 nan 0.000 0.452 336 E N -0.773 119.433 120.200 0.009 0.000 2.511 336 E HA 0.189 4.539 4.350 -0.000 0.000 0.196 336 E C 1.128 177.738 176.600 0.016 0.000 1.066 336 E CA 0.447 56.854 56.400 0.012 0.000 0.871 336 E CB 0.330 30.039 29.700 0.014 0.000 0.863 336 E HN 0.337 nan 8.360 nan 0.000 0.520 337 G N 0.836 109.646 108.800 0.016 0.000 2.192 337 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.193 337 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.193 337 G C 0.478 175.392 174.900 0.024 0.000 0.999 337 G CA -0.493 44.619 45.100 0.019 0.000 0.659 337 G HN 0.439 nan 8.290 nan 0.000 0.503 338 G N 0.210 109.026 108.800 0.026 0.000 2.380 338 G HA2 0.416 4.376 3.960 -0.000 0.000 0.242 338 G HA3 0.416 4.376 3.960 -0.000 0.000 0.242 338 G C 0.024 174.946 174.900 0.036 0.000 1.298 338 G CA 0.384 45.504 45.100 0.034 0.000 0.878 338 G HN 0.472 nan 8.290 nan 0.000 0.542 339 K N 2.396 122.822 120.400 0.043 0.000 2.281 339 K HA 0.300 4.620 4.320 -0.000 0.000 0.272 339 K C -0.388 176.244 176.600 0.054 0.000 1.048 339 K CA -0.875 55.438 56.287 0.043 0.000 0.898 339 K CB 0.789 33.314 32.500 0.042 0.000 1.128 339 K HN 0.315 nan 8.250 nan 0.000 0.460 340 L N 6.216 127.468 121.223 0.048 0.000 2.418 340 L HA 0.109 4.449 4.340 -0.000 0.000 0.274 340 L C 0.090 176.992 176.870 0.054 0.000 1.135 340 L CA 0.624 55.498 54.840 0.056 0.000 0.870 340 L CB 0.445 42.531 42.059 0.044 0.000 1.154 340 L HN 0.826 nan 8.230 nan 0.000 0.462 341 L N 5.255 126.521 121.223 0.071 0.000 2.575 341 L HA 0.342 4.682 4.340 -0.000 0.000 0.228 341 L C -0.395 176.506 176.870 0.052 0.000 1.075 341 L CA -0.029 54.850 54.840 0.065 0.000 0.867 341 L CB 0.300 42.414 42.059 0.092 0.000 1.097 341 L HN 0.527 nan 8.230 nan 0.000 0.485 342 L N -1.022 120.238 121.223 0.062 0.000 2.591 342 L HA 0.665 5.005 4.340 -0.000 0.000 0.257 342 L C 0.085 176.990 176.870 0.058 0.000 0.935 342 L CA 0.441 55.305 54.840 0.040 0.000 0.873 342 L CB 1.547 43.622 42.059 0.027 0.000 1.397 342 L HN 0.137 nan 8.230 nan 0.000 0.414 343 G N 2.792 111.606 108.800 0.023 0.000 2.536 343 G HA2 0.197 4.157 3.960 -0.000 0.000 0.280 343 G HA3 0.197 4.157 3.960 -0.000 0.000 0.280 343 G C 0.974 175.882 174.900 0.014 0.000 1.152 343 G CA 0.766 45.886 45.100 0.033 0.000 0.970 343 G HN 2.446 nan 8.290 nan 0.000 0.549 344 G N -0.760 108.086 108.800 0.077 0.000 2.160 344 G HA2 0.034 3.994 3.960 -0.000 0.000 0.251 344 G HA3 0.034 3.994 3.960 -0.000 0.000 0.251 344 G C 0.217 175.033 174.900 -0.140 0.000 1.008 344 G CA 2.061 47.191 45.100 0.049 0.000 0.724 344 G HN 1.986 nan 8.290 nan 0.000 0.514 345 K N -1.422 118.819 120.400 -0.266 0.000 2.340 345 K HA 0.851 5.171 4.320 -0.000 0.000 0.244 345 K C -0.364 175.936 176.600 -0.501 0.000 0.973 345 K CA -1.355 54.715 56.287 -0.361 0.000 0.828 345 K CB 2.116 34.411 32.500 -0.340 0.000 1.226 345 K HN 0.221 nan 8.250 nan 0.000 0.437 346 R N 1.171 121.436 120.500 -0.392 0.000 2.604 346 R HA 0.189 4.529 4.340 -0.000 0.000 0.281 346 R C -1.790 174.456 176.300 -0.091 0.000 1.020 346 R CA -0.561 55.350 56.100 -0.315 0.000 0.899 346 R CB 1.784 31.845 30.300 -0.398 0.000 1.205 346 R HN 0.831 nan 8.270 nan 0.000 0.450 347 D N 3.924 124.347 120.400 0.039 0.000 2.462 347 D HA 0.284 4.924 4.640 -0.000 0.000 0.249 347 D C -0.318 175.982 176.300 0.001 0.000 1.117 347 D CA -0.117 53.900 54.000 0.028 0.000 0.900 347 D CB 0.623 41.483 40.800 0.100 0.000 1.039 347 D HN 0.699 nan 8.370 nan 0.000 0.516 348 K N 1.140 121.533 120.400 -0.012 0.000 2.081 348 K HA -0.316 4.004 4.320 -0.000 0.000 0.150 348 K C 1.115 177.740 176.600 0.041 0.000 0.905 348 K CA 1.967 58.252 56.287 -0.003 0.000 0.333 348 K CB -1.378 31.097 32.500 -0.042 0.000 0.733 348 K HN 0.348 nan 8.250 nan 0.000 0.766 349 A N 0.417 123.260 122.820 0.038 0.000 2.218 349 A HA 0.203 4.523 4.320 -0.000 0.000 0.209 349 A C 0.520 178.185 177.584 0.134 0.000 1.168 349 A CA 0.221 52.318 52.037 0.099 0.000 0.804 349 A CB 0.074 19.120 19.000 0.077 0.000 0.834 349 A HN 0.256 nan 8.150 nan 0.000 0.482 350 L N 0.596 121.869 121.223 0.085 0.000 2.433 350 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 350 L C -0.859 176.076 176.870 0.109 0.000 1.120 350 L CA 0.032 54.921 54.840 0.082 0.000 0.879 350 L CB -0.447 41.639 42.059 0.044 0.000 1.232 350 L HN 0.240 nan 8.230 nan 0.000 0.454 351 F N 4.704 124.664 119.950 0.018 0.000 2.404 351 F HA 0.390 4.917 4.527 -0.000 0.000 0.354 351 F C -0.384 175.423 175.800 0.013 0.000 1.122 351 F CA -0.342 57.706 58.000 0.080 0.000 1.080 351 F CB 0.562 39.611 39.000 0.083 0.000 1.131 351 F HN 0.322 nan 8.300 nan 0.000 0.471 352 Y N 5.915 126.227 120.300 0.021 0.000 2.336 352 Y HA 0.259 4.809 4.550 0.000 0.000 0.331 352 Y C -1.852 174.132 175.900 0.141 0.000 1.211 352 Y CA -2.288 55.828 58.100 0.027 0.000 1.346 352 Y CB -0.047 38.360 38.460 -0.090 0.000 1.271 352 Y HN 0.472 nan 8.280 nan 0.000 0.538 353 P HA -0.033 nan 4.420 nan 0.000 0.260 353 P C -0.855 176.519 177.300 0.124 0.000 1.172 353 P CA 0.673 63.718 63.100 -0.092 0.000 0.760 353 P CB 0.325 31.598 31.700 -0.711 0.000 0.773 354 T N 4.805 119.543 114.554 0.306 0.000 2.879 354 T HA 0.628 4.978 4.350 -0.000 0.000 0.290 354 T C -0.146 174.739 174.700 0.309 0.000 0.993 354 T CA -0.287 61.989 62.100 0.293 0.000 0.975 354 T CB 0.564 69.663 68.868 0.384 0.000 0.981 354 T HN 0.136 nan 8.240 nan 0.000 0.439 355 I N 3.684 124.401 120.570 0.246 0.000 2.533 355 I HA 0.567 4.737 4.170 -0.000 0.000 0.290 355 I C -1.354 174.875 176.117 0.186 0.000 1.056 355 I CA -0.965 60.495 61.300 0.268 0.000 1.057 355 I CB 1.925 40.118 38.000 0.322 0.000 1.240 355 I HN 0.329 nan 8.210 nan 0.000 0.423 356 L N 4.868 126.191 121.223 0.166 0.000 2.401 356 L HA 0.477 4.816 4.340 -0.000 0.000 0.266 356 L C -0.283 176.652 176.870 0.109 0.000 0.991 356 L CA -0.456 54.455 54.840 0.119 0.000 0.818 356 L CB 1.936 44.052 42.059 0.095 0.000 1.321 356 L HN 0.517 nan 8.230 nan 0.000 0.413 357 E N 1.900 122.155 120.200 0.090 0.000 2.200 357 E HA 0.612 4.962 4.350 -0.000 0.000 0.283 357 E C -0.975 175.660 176.600 0.058 0.000 1.015 357 E CA -0.575 55.870 56.400 0.075 0.000 0.819 357 E CB 1.294 31.037 29.700 0.071 0.000 1.081 357 E HN 0.498 nan 8.360 nan 0.000 0.397 358 V N 0.960 120.904 119.914 0.051 0.000 3.156 358 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 358 V C -1.002 175.114 176.094 0.036 0.000 1.234 358 V CA -0.883 61.443 62.300 0.042 0.000 1.065 358 V CB 1.768 33.617 31.823 0.044 0.000 1.088 358 V HN 0.810 nan 8.190 nan 0.000 0.451 359 D N -0.296 120.123 120.400 0.033 0.000 2.449 359 D HA 0.381 5.021 4.640 -0.000 0.000 0.250 359 D C 1.036 177.356 176.300 0.033 0.000 1.050 359 D CA -0.489 53.529 54.000 0.030 0.000 1.024 359 D CB 1.224 42.040 40.800 0.026 0.000 1.218 359 D HN 0.783 nan 8.370 nan 0.000 0.566 360 R N -0.267 120.253 120.500 0.033 0.000 2.249 360 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 360 R C -0.126 176.197 176.300 0.039 0.000 1.121 360 R CA 1.086 57.209 56.100 0.038 0.000 0.997 360 R CB -0.453 29.869 30.300 0.037 0.000 0.867 360 R HN 0.328 nan 8.270 nan 0.000 0.465 361 D N 0.606 121.026 120.400 0.033 0.000 2.349 361 D HA -0.019 4.621 4.640 -0.000 0.000 0.215 361 D C -0.029 176.292 176.300 0.034 0.000 1.016 361 D CA 0.145 54.164 54.000 0.032 0.000 0.870 361 D CB -0.179 40.636 40.800 0.025 0.000 0.917 361 D HN 0.236 nan 8.370 nan 0.000 0.524 362 N N 1.423 120.144 118.700 0.036 0.000 2.479 362 N HA -0.067 4.673 4.740 -0.000 0.000 0.257 362 N C 1.252 176.786 175.510 0.041 0.000 1.232 362 N CA -0.230 52.841 53.050 0.035 0.000 0.920 362 N CB 1.276 39.785 38.487 0.036 0.000 1.105 362 N HN -0.101 nan 8.380 nan 0.000 0.444 363 I N 4.293 124.883 120.570 0.033 0.000 2.315 363 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 363 I C 1.941 178.089 176.117 0.051 0.000 1.125 363 I CA 1.372 62.695 61.300 0.037 0.000 1.392 363 I CB -0.010 37.998 38.000 0.013 0.000 1.065 363 I HN 0.636 nan 8.210 nan 0.000 0.424 364 L N -0.781 120.468 121.223 0.043 0.000 2.201 364 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 364 L C 2.375 179.297 176.870 0.086 0.000 1.105 364 L CA 0.876 55.749 54.840 0.056 0.000 0.775 364 L CB -0.754 41.332 42.059 0.046 0.000 0.913 364 L HN 0.333 nan 8.230 nan 0.000 0.440 365 C N 0.172 119.521 119.300 0.082 0.000 2.500 365 C HA -0.042 4.418 4.460 -0.000 0.000 0.273 365 C C 2.038 177.103 174.990 0.126 0.000 1.428 365 C CA 0.422 59.498 59.018 0.097 0.000 1.766 365 C CB -0.949 26.838 27.740 0.077 0.000 1.817 365 C HN 0.515 nan 8.230 nan 0.000 0.543 366 K N -0.446 120.033 120.400 0.131 0.000 2.536 366 K HA 0.144 4.464 4.320 -0.000 0.000 0.203 366 K C -0.586 176.146 176.600 0.219 0.000 1.063 366 K CA 0.163 56.549 56.287 0.165 0.000 1.063 366 K CB 0.178 32.744 32.500 0.111 0.000 0.843 366 K HN 0.255 nan 8.250 nan 0.000 0.521 367 T N 1.597 116.276 114.554 0.208 0.000 2.812 367 T HA 0.161 4.511 4.350 -0.000 0.000 0.282 367 T C -1.177 173.675 174.700 0.254 0.000 0.990 367 T CA -0.524 61.727 62.100 0.251 0.000 0.960 367 T CB 2.371 71.364 68.868 0.208 0.000 0.948 367 T HN 0.185 nan 8.240 nan 0.000 0.438 368 E N 2.382 122.743 120.200 0.269 0.000 2.070 368 E HA 0.155 4.505 4.350 -0.000 0.000 0.282 368 E C 0.994 177.826 176.600 0.387 0.000 1.104 368 E CA -0.278 56.262 56.400 0.232 0.000 0.876 368 E CB 0.476 30.214 29.700 0.063 0.000 1.055 368 E HN 0.791 nan 8.360 nan 0.000 0.401 369 T N 2.163 116.953 114.554 0.394 0.000 3.051 369 T HA 0.004 4.354 4.350 -0.000 0.000 0.255 369 T C 0.643 175.736 174.700 0.654 0.000 1.085 369 T CA -0.360 62.049 62.100 0.515 0.000 1.109 369 T CB -0.174 68.819 68.868 0.209 0.000 0.921 369 T HN 0.520 nan 8.240 nan 0.000 0.488 370 F N 1.947 122.058 119.950 0.269 0.000 2.866 370 F HA 0.015 4.542 4.527 0.000 0.000 0.254 370 F C 0.469 176.445 175.800 0.294 0.000 1.009 370 F CA 0.144 58.289 58.000 0.241 0.000 0.907 370 F CB -1.522 37.592 39.000 0.190 0.000 0.859 370 F HN 0.711 nan 8.300 nan 0.000 0.842 371 A N 1.168 124.109 122.820 0.201 0.000 2.608 371 A HA 0.776 5.096 4.320 -0.000 0.000 0.292 371 A C -2.747 174.864 177.584 0.044 0.000 1.066 371 A CA -0.991 51.086 52.037 0.067 0.000 0.676 371 A CB 1.743 20.692 19.000 -0.085 0.000 1.277 371 A HN -0.072 nan 8.150 nan 0.000 0.413 372 P HA 0.324 nan 4.420 nan 0.000 0.218 372 P C -0.868 176.633 177.300 0.336 0.000 1.793 372 P CA 0.171 63.455 63.100 0.306 0.000 0.941 372 P CB -0.126 31.817 31.700 0.404 0.000 1.919 373 V N 3.508 123.520 119.914 0.163 0.000 2.409 373 V HA 0.331 4.451 4.120 -0.000 0.000 0.290 373 V C 0.005 176.180 176.094 0.136 0.000 1.017 373 V CA -0.517 61.873 62.300 0.150 0.000 0.841 373 V CB 2.153 33.982 31.823 0.011 0.000 1.003 373 V HN 0.129 nan 8.190 nan 0.000 0.426 374 I N 7.479 128.166 120.570 0.194 0.000 2.382 374 I HA 0.424 4.594 4.170 -0.000 0.000 0.285 374 I C -2.464 173.742 176.117 0.148 0.000 1.007 374 I CA -2.702 58.692 61.300 0.156 0.000 1.142 374 I CB 1.918 40.049 38.000 0.217 0.000 1.289 374 I HN 0.371 nan 8.210 nan 0.000 0.453 375 P HA 0.440 nan 4.420 nan 0.000 0.285 375 P C -0.640 176.695 177.300 0.058 0.000 1.259 375 P CA -0.253 62.895 63.100 0.081 0.000 0.794 375 P CB 1.648 33.387 31.700 0.065 0.000 0.940 376 I N 4.312 124.921 120.570 0.064 0.000 2.406 376 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 376 I C 0.187 176.322 176.117 0.029 0.000 0.999 376 I CA -0.950 60.372 61.300 0.037 0.000 1.124 376 I CB 1.777 39.827 38.000 0.083 0.000 1.289 376 I HN 0.089 nan 8.210 nan 0.000 0.441 377 I N 6.232 126.802 120.570 -0.000 0.000 2.362 377 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 377 I C 0.180 176.288 176.117 -0.016 0.000 0.994 377 I CA -0.630 60.673 61.300 0.004 0.000 1.158 377 I CB 1.498 39.503 38.000 0.008 0.000 1.315 377 I HN 0.685 nan 8.210 nan 0.000 0.451 378 R N 3.806 124.305 120.500 -0.001 0.000 2.340 378 R HA 0.707 5.047 4.340 -0.000 0.000 0.300 378 R C -0.387 175.911 176.300 -0.004 0.000 1.069 378 R CA -0.247 55.847 56.100 -0.011 0.000 0.984 378 R CB 1.631 31.936 30.300 0.007 0.000 1.003 378 R HN 0.672 nan 8.270 nan 0.000 0.459 379 T N 0.871 115.419 114.554 -0.011 0.000 2.665 379 T HA 0.260 4.610 4.350 -0.000 0.000 0.303 379 T C -1.555 173.148 174.700 0.006 0.000 1.334 379 T CA -0.984 61.118 62.100 0.003 0.000 1.011 379 T CB 1.175 70.051 68.868 0.012 0.000 1.573 379 T HN 0.881 nan 8.240 nan 0.000 0.492 380 N N 0.984 119.695 118.700 0.018 0.000 2.472 380 N HA 0.291 5.031 4.740 -0.000 0.000 0.289 380 N C 0.732 176.270 175.510 0.048 0.000 1.156 380 N CA -0.461 52.604 53.050 0.025 0.000 0.940 380 N CB 1.556 40.056 38.487 0.023 0.000 1.200 380 N HN 0.875 nan 8.380 nan 0.000 0.511 381 E N 0.240 120.477 120.200 0.062 0.000 2.070 381 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 381 E C 0.624 177.304 176.600 0.133 0.000 1.004 381 E CA 1.349 57.824 56.400 0.125 0.000 0.805 381 E CB 0.122 29.896 29.700 0.124 0.000 0.744 381 E HN 0.550 nan 8.360 nan 0.000 0.451 382 E N 0.072 120.312 120.200 0.067 0.000 2.472 382 E HA -0.176 4.174 4.350 -0.000 0.000 0.200 382 E C 1.456 178.067 176.600 0.018 0.000 1.046 382 E CA 0.662 57.078 56.400 0.027 0.000 0.871 382 E CB 0.084 29.791 29.700 0.011 0.000 0.806 382 E HN 0.461 nan 8.360 nan 0.000 0.533 383 E N -0.327 119.898 120.200 0.041 0.000 2.364 383 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 383 E C 1.890 178.526 176.600 0.060 0.000 0.990 383 E CA -0.032 56.390 56.400 0.037 0.000 0.886 383 E CB 0.176 29.897 29.700 0.034 0.000 0.866 383 E HN 0.106 nan 8.360 nan 0.000 0.493 384 M N 0.424 120.090 119.600 0.110 0.000 2.080 384 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 384 M C 2.105 178.510 176.300 0.175 0.000 1.068 384 M CA 1.572 56.976 55.300 0.174 0.000 1.109 384 M CB -0.231 32.553 32.600 0.306 0.000 1.342 384 M HN 0.208 nan 8.290 nan 0.000 0.405 385 I N 0.028 120.652 120.570 0.090 0.000 2.226 385 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 385 I C 1.884 178.026 176.117 0.042 0.000 1.100 385 I CA 1.150 62.451 61.300 0.002 0.000 1.374 385 I CB -0.598 37.255 38.000 -0.244 0.000 1.057 385 I HN 0.266 nan 8.210 nan 0.000 0.413 386 D N 1.013 121.426 120.400 0.021 0.000 2.097 386 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 386 D C 2.262 178.595 176.300 0.055 0.000 0.989 386 D CA 1.425 55.441 54.000 0.027 0.000 0.827 386 D CB -0.249 40.558 40.800 0.011 0.000 0.966 386 D HN 0.324 nan 8.370 nan 0.000 0.456 387 I N 1.200 121.810 120.570 0.067 0.000 2.179 387 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 387 I C 2.509 178.697 176.117 0.119 0.000 1.088 387 I CA 1.110 62.457 61.300 0.079 0.000 1.357 387 I CB -0.300 37.742 38.000 0.070 0.000 1.051 387 I HN -0.075 nan 8.210 nan 0.000 0.409 388 A N 0.902 123.812 122.820 0.149 0.000 1.908 388 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 388 A C 1.893 179.678 177.584 0.335 0.000 1.181 388 A CA 2.020 54.197 52.037 0.232 0.000 0.627 388 A CB -0.597 18.540 19.000 0.228 0.000 0.818 388 A HN 0.435 nan 8.150 nan 0.000 0.445 389 N N -0.075 118.753 118.700 0.214 0.000 2.398 389 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 389 N C 1.415 176.950 175.510 0.040 0.000 1.122 389 N CA 0.973 54.092 53.050 0.115 0.000 0.866 389 N CB -0.004 38.518 38.487 0.059 0.000 0.970 389 N HN 0.622 nan 8.380 nan 0.000 0.462 390 S N -1.081 114.661 115.700 0.070 0.000 2.603 390 S HA -0.016 4.454 4.470 -0.000 0.000 0.220 390 S C 1.060 175.672 174.600 0.019 0.000 0.967 390 S CA -0.146 58.075 58.200 0.035 0.000 0.920 390 S CB -0.427 62.801 63.200 0.047 0.000 0.773 390 S HN 0.303 nan 8.310 nan 0.000 0.529 391 T N -0.762 113.812 114.554 0.033 0.000 2.912 391 T HA 0.404 4.754 4.350 -0.000 0.000 0.280 391 T C 0.569 175.191 174.700 -0.130 0.000 0.989 391 T CA -0.772 61.327 62.100 -0.002 0.000 0.995 391 T CB 1.022 69.975 68.868 0.143 0.000 1.077 391 T HN 0.174 nan 8.240 nan 0.000 0.531 392 E N -0.218 119.795 120.200 -0.312 0.000 2.482 392 E HA 0.050 4.400 4.350 -0.000 0.000 0.196 392 E C -0.388 175.968 176.600 -0.406 0.000 1.047 392 E CA 0.380 56.537 56.400 -0.405 0.000 0.869 392 E CB -0.009 29.372 29.700 -0.533 0.000 0.836 392 E HN 0.583 nan 8.360 nan 0.000 0.520 393 Y N -0.209 120.062 120.300 -0.048 0.000 2.545 393 Y HA 0.543 5.093 4.550 0.000 0.000 0.324 393 Y C 1.226 176.997 175.900 -0.214 0.000 1.220 393 Y CA -0.949 57.115 58.100 -0.059 0.000 1.290 393 Y CB 1.345 39.828 38.460 0.038 0.000 1.355 393 Y HN -0.165 nan 8.280 nan 0.000 0.516 394 G N 0.301 109.092 108.800 -0.015 0.000 5.061 394 G HA2 0.240 4.200 3.960 -0.000 0.000 0.213 394 G HA3 0.240 4.200 3.960 -0.000 0.000 0.213 394 G C -0.497 174.426 174.900 0.038 0.000 1.463 394 G CA -0.178 44.693 45.100 -0.382 0.000 0.617 394 G HN 0.468 nan 8.290 nan 0.000 0.289 395 L N 0.093 121.506 121.223 0.316 0.000 2.140 395 L HA 0.558 4.898 4.340 -0.000 0.000 0.201 395 L C 0.758 177.966 176.870 0.564 0.000 1.191 395 L CA 1.050 56.062 54.840 0.286 0.000 0.825 395 L CB -0.474 41.666 42.059 0.135 0.000 0.970 395 L HN 0.349 nan 8.230 nan 0.000 0.477 396 H N -1.435 117.806 119.070 0.286 0.000 2.569 396 H HA 0.572 5.127 4.556 -0.000 0.000 0.357 396 H C -0.777 174.389 175.328 -0.269 0.000 1.153 396 H CA -0.408 55.698 56.048 0.098 0.000 1.193 396 H CB 1.655 31.470 29.762 0.088 0.000 1.602 396 H HN 0.401 nan 8.280 nan 0.000 0.523 397 S N 1.271 116.717 115.700 -0.422 0.000 2.627 397 S HA 0.870 5.340 4.470 -0.000 0.000 0.283 397 S C -1.060 173.347 174.600 -0.321 0.000 1.127 397 S CA -0.867 56.952 58.200 -0.635 0.000 0.863 397 S CB 2.547 65.036 63.200 -1.184 0.000 1.121 397 S HN 0.789 nan 8.310 nan 0.000 0.479 398 A N 0.568 123.234 122.820 -0.258 0.000 2.539 398 A HA 0.871 5.191 4.320 -0.000 0.000 0.296 398 A C -1.374 176.053 177.584 -0.262 0.000 1.073 398 A CA -0.769 51.114 52.037 -0.257 0.000 0.700 398 A CB 1.322 20.200 19.000 -0.203 0.000 1.296 398 A HN 1.349 nan 8.150 nan 0.000 0.405 399 I N 0.292 120.626 120.570 -0.393 0.000 2.619 399 I HA 0.731 4.901 4.170 -0.000 0.000 0.292 399 I C -2.034 173.781 176.117 -0.502 0.000 1.100 399 I CA -0.756 60.325 61.300 -0.364 0.000 1.043 399 I CB 1.482 39.242 38.000 -0.400 0.000 1.239 399 I HN 0.508 nan 8.210 nan 0.000 0.420 400 F N 5.675 125.487 119.950 -0.231 0.000 2.402 400 F HA 0.709 5.236 4.527 -0.000 0.000 0.355 400 F C 0.280 175.968 175.800 -0.185 0.000 1.123 400 F CA -0.431 57.465 58.000 -0.173 0.000 1.021 400 F CB 1.885 40.802 39.000 -0.139 0.000 1.160 400 F HN 0.392 nan 8.300 nan 0.000 0.451 401 T N 1.573 116.111 114.554 -0.026 0.000 2.827 401 T HA 0.220 4.570 4.350 -0.000 0.000 0.328 401 T C -0.638 174.040 174.700 -0.038 0.000 1.598 401 T CA -0.599 61.469 62.100 -0.053 0.000 1.043 401 T CB 1.407 70.202 68.868 -0.121 0.000 1.447 401 T HN 0.481 nan 8.240 nan 0.000 0.491 402 N N 1.571 120.257 118.700 -0.023 0.000 2.204 402 N HA 0.201 4.941 4.740 -0.000 0.000 0.219 402 N C -0.698 174.802 175.510 -0.017 0.000 1.151 402 N CA -0.235 52.804 53.050 -0.018 0.000 0.867 402 N CB 0.471 38.955 38.487 -0.005 0.000 1.043 402 N HN 0.564 nan 8.380 nan 0.000 0.516 403 D N 0.723 121.111 120.400 -0.020 0.000 2.313 403 D HA 0.130 4.770 4.640 -0.000 0.000 0.239 403 D C 1.437 177.735 176.300 -0.004 0.000 1.142 403 D CA -0.261 53.735 54.000 -0.007 0.000 0.847 403 D CB 0.906 41.706 40.800 0.001 0.000 1.082 403 D HN 0.122 nan 8.370 nan 0.000 0.480 404 I N 3.346 123.915 120.570 -0.001 0.000 2.127 404 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 404 I C 1.985 178.111 176.117 0.015 0.000 1.075 404 I CA 0.702 62.002 61.300 0.001 0.000 1.334 404 I CB -0.176 37.824 38.000 -0.001 0.000 1.040 404 I HN 0.407 nan 8.210 nan 0.000 0.405 405 N N 1.177 119.890 118.700 0.022 0.000 2.120 405 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 405 N C 1.771 177.319 175.510 0.064 0.000 1.024 405 N CA 1.331 54.401 53.050 0.032 0.000 0.852 405 N CB -0.253 38.250 38.487 0.026 0.000 1.003 405 N HN 0.413 nan 8.380 nan 0.000 0.424 406 K N 0.742 121.193 120.400 0.085 0.000 2.057 406 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 406 K C 2.314 179.051 176.600 0.228 0.000 1.050 406 K CA 1.392 57.789 56.287 0.184 0.000 0.935 406 K CB -0.167 32.426 32.500 0.155 0.000 0.715 406 K HN 0.230 nan 8.250 nan 0.000 0.439 407 S N 1.554 117.304 115.700 0.083 0.000 2.370 407 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 407 S C 2.058 176.706 174.600 0.079 0.000 1.033 407 S CA 1.020 59.245 58.200 0.042 0.000 1.011 407 S CB -0.606 62.577 63.200 -0.029 0.000 0.852 407 S HN 0.188 nan 8.310 nan 0.000 0.457 408 L N 1.207 122.467 121.223 0.061 0.000 2.072 408 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 408 L C 2.906 179.808 176.870 0.052 0.000 1.079 408 L CA 1.529 56.395 54.840 0.042 0.000 0.752 408 L CB -0.538 41.534 42.059 0.021 0.000 0.906 408 L HN 0.362 nan 8.230 nan 0.000 0.436 409 K N 0.490 120.930 120.400 0.066 0.000 2.009 409 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 409 K C 2.172 178.760 176.600 -0.020 0.000 1.049 409 K CA 1.844 58.135 56.287 0.007 0.000 0.929 409 K CB -0.225 32.267 32.500 -0.013 0.000 0.714 409 K HN 0.020 nan 8.250 nan 0.000 0.440 410 F N 0.881 120.818 119.950 -0.021 0.000 2.134 410 F HA -0.139 4.388 4.527 0.000 0.000 0.299 410 F C 2.515 178.302 175.800 -0.022 0.000 1.097 410 F CA 1.380 59.367 58.000 -0.022 0.000 1.264 410 F CB -0.612 38.364 39.000 -0.040 0.000 1.001 410 F HN 0.178 nan 8.300 nan 0.000 0.479 411 A N -0.249 122.659 122.820 0.148 0.000 1.908 411 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 411 A C 2.128 179.739 177.584 0.044 0.000 1.181 411 A CA 1.999 54.074 52.037 0.063 0.000 0.627 411 A CB -0.746 18.267 19.000 0.023 0.000 0.818 411 A HN 0.453 nan 8.150 nan 0.000 0.445 412 E N -0.582 119.634 120.200 0.027 0.000 2.107 412 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 412 E C 1.245 177.847 176.600 0.005 0.000 0.982 412 E CA 0.990 57.395 56.400 0.008 0.000 0.809 412 E CB -0.094 29.602 29.700 -0.007 0.000 0.756 412 E HN 0.531 nan 8.360 nan 0.000 0.459 413 N N 0.156 118.849 118.700 -0.012 0.000 2.373 413 N HA 0.054 4.794 4.740 -0.000 0.000 0.181 413 N C 0.096 175.622 175.510 0.025 0.000 1.082 413 N CA 0.196 53.226 53.050 -0.032 0.000 0.885 413 N CB 0.365 38.782 38.487 -0.117 0.000 0.977 413 N HN 0.066 nan 8.380 nan 0.000 0.462 414 L N 1.859 123.143 121.223 0.100 0.000 2.418 414 L HA 0.084 4.424 4.340 -0.000 0.000 0.274 414 L C 0.377 177.425 176.870 0.297 0.000 1.135 414 L CA 0.075 55.072 54.840 0.262 0.000 0.870 414 L CB 0.474 42.695 42.059 0.271 0.000 1.154 414 L HN -0.089 nan 8.230 nan 0.000 0.462 415 E N 4.792 125.118 120.200 0.209 0.000 1.979 415 E HA 0.255 4.605 4.350 -0.000 0.000 0.285 415 E C -1.159 175.216 176.600 -0.375 0.000 1.188 415 E CA 0.012 56.365 56.400 -0.078 0.000 1.214 415 E CB 0.090 29.686 29.700 -0.172 0.000 1.210 415 E HN 0.277 nan 8.360 nan 0.000 0.477 416 F N -1.343 118.610 119.950 0.005 0.000 2.613 416 F HA 0.332 4.859 4.527 0.000 0.000 0.310 416 F C 1.437 177.228 175.800 -0.014 0.000 1.085 416 F CA -1.036 56.972 58.000 0.013 0.000 0.945 416 F CB 1.520 40.534 39.000 0.023 0.000 1.298 416 F HN 0.187 nan 8.300 nan 0.000 0.455 417 G N 0.672 109.569 108.800 0.162 0.000 2.443 417 G HA2 0.306 4.266 3.960 -0.000 0.000 0.219 417 G HA3 0.306 4.266 3.960 -0.000 0.000 0.219 417 G C 0.430 175.356 174.900 0.044 0.000 1.131 417 G CA 0.732 45.869 45.100 0.062 0.000 0.775 417 G HN 0.892 nan 8.290 nan 0.000 0.547 418 G N -1.216 107.602 108.800 0.030 0.000 2.662 418 G HA2 0.498 4.458 3.960 -0.000 0.000 0.302 418 G HA3 0.498 4.458 3.960 -0.000 0.000 0.302 418 G C -1.815 172.909 174.900 -0.294 0.000 1.389 418 G CA -0.359 44.555 45.100 -0.310 0.000 0.998 418 G HN 0.229 nan 8.290 nan 0.000 0.502 419 V N 1.914 121.695 119.914 -0.222 0.000 2.483 419 V HA 0.482 4.602 4.120 -0.000 0.000 0.297 419 V C -0.256 175.714 176.094 -0.206 0.000 1.027 419 V CA -0.735 61.452 62.300 -0.188 0.000 0.855 419 V CB 1.594 33.366 31.823 -0.086 0.000 0.995 419 V HN 0.608 nan 8.190 nan 0.000 0.424 420 V N 6.286 126.057 119.914 -0.237 0.000 2.398 420 V HA 0.522 4.642 4.120 -0.000 0.000 0.286 420 V C -0.130 175.761 176.094 -0.338 0.000 1.026 420 V CA -0.443 61.706 62.300 -0.251 0.000 0.868 420 V CB 1.684 33.394 31.823 -0.189 0.000 0.982 420 V HN 0.687 nan 8.190 nan 0.000 0.443 421 I N 5.000 125.370 120.570 -0.332 0.000 2.339 421 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 421 I C 0.515 176.366 176.117 -0.442 0.000 0.994 421 I CA -0.326 60.752 61.300 -0.370 0.000 1.191 421 I CB 1.109 38.967 38.000 -0.237 0.000 1.343 421 I HN 0.691 nan 8.210 nan 0.000 0.458 422 N N 2.987 121.287 118.700 -0.667 0.000 2.782 422 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 422 N C -0.668 174.599 175.510 -0.407 0.000 1.101 422 N CA 1.037 53.759 53.050 -0.547 0.000 0.764 422 N CB -0.926 37.455 38.487 -0.177 0.000 1.122 422 N HN 0.715 nan 8.380 nan 0.000 0.561 423 D N -1.328 118.710 120.400 -0.603 0.000 2.596 423 D HA 0.410 5.050 4.640 -0.000 0.000 0.262 423 D C -0.272 175.919 176.300 -0.183 0.000 1.210 423 D CA -0.031 53.858 54.000 -0.185 0.000 0.873 423 D CB 1.231 41.941 40.800 -0.150 0.000 1.408 423 D HN 0.016 nan 8.370 nan 0.000 0.441 424 S N -0.411 115.407 115.700 0.196 0.000 2.634 424 S HA 0.211 4.681 4.470 -0.000 0.000 0.261 424 S C 1.447 176.122 174.600 0.126 0.000 1.271 424 S CA 0.549 58.885 58.200 0.227 0.000 0.985 424 S CB 0.827 64.181 63.200 0.257 0.000 0.968 424 S HN 0.485 nan 8.310 nan 0.000 0.568 425 S N 0.530 116.300 115.700 0.116 0.000 2.440 425 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 425 S C 1.562 176.312 174.600 0.249 0.000 1.010 425 S CA 1.003 59.301 58.200 0.164 0.000 0.972 425 S CB -0.842 62.425 63.200 0.113 0.000 0.774 425 S HN 0.708 nan 8.310 nan 0.000 0.501 426 L N 0.561 121.884 121.223 0.167 0.000 2.456 426 L HA 0.344 4.684 4.340 -0.000 0.000 0.224 426 L C 0.522 177.449 176.870 0.096 0.000 1.148 426 L CA 0.357 55.256 54.840 0.097 0.000 0.825 426 L CB -0.647 41.458 42.059 0.077 0.000 0.937 426 L HN 0.392 nan 8.230 nan 0.000 0.450 427 F N 1.731 121.721 119.950 0.067 0.000 2.538 427 F HA 0.261 4.788 4.527 -0.000 0.000 0.371 427 F C 0.565 176.390 175.800 0.042 0.000 1.087 427 F CA 0.038 58.059 58.000 0.035 0.000 1.250 427 F CB 0.090 39.104 39.000 0.023 0.000 1.110 427 F HN -0.061 nan 8.300 nan 0.000 0.570 428 R N 6.532 126.435 120.500 -0.996 0.000 2.549 428 R HA 0.138 4.478 4.340 -0.000 0.000 0.291 428 R C -1.526 174.187 176.300 -0.978 0.000 1.164 428 R CA -0.674 54.914 56.100 -0.852 0.000 0.973 428 R CB 1.351 31.180 30.300 -0.784 0.000 1.210 428 R HN 0.858 nan 8.270 nan 0.000 0.422 429 Q N 2.935 122.245 119.800 -0.816 0.000 2.288 429 Q HA 0.069 4.409 4.340 -0.000 0.000 0.258 429 Q C 0.002 175.884 176.000 -0.197 0.000 0.957 429 Q CA -0.242 55.337 55.803 -0.372 0.000 0.919 429 Q CB 1.272 29.985 28.738 -0.042 0.000 1.185 429 Q HN 0.495 nan 8.270 nan 0.000 0.408 430 D N 2.124 122.446 120.400 -0.131 0.000 2.221 430 D HA -0.164 4.476 4.640 -0.000 0.000 0.204 430 D C 0.967 177.319 176.300 0.087 0.000 0.982 430 D CA 1.059 55.047 54.000 -0.021 0.000 0.857 430 D CB 0.160 40.996 40.800 0.061 0.000 0.934 430 D HN 0.652 nan 8.370 nan 0.000 0.475 431 N N 0.504 119.259 118.700 0.092 0.000 2.322 431 N HA -0.062 4.678 4.740 -0.000 0.000 0.194 431 N C 0.511 176.156 175.510 0.225 0.000 1.126 431 N CA -0.103 53.050 53.050 0.172 0.000 0.845 431 N CB -0.565 38.020 38.487 0.162 0.000 0.976 431 N HN 0.282 nan 8.380 nan 0.000 0.475 432 M N -0.459 119.227 119.600 0.143 0.000 2.342 432 M HA 0.585 5.065 4.480 -0.000 0.000 0.332 432 M C -2.608 173.682 176.300 -0.016 0.000 1.166 432 M CA -1.852 53.514 55.300 0.111 0.000 1.086 432 M CB 1.295 33.949 32.600 0.090 0.000 1.541 432 M HN -0.273 nan 8.290 nan 0.000 0.462 433 P HA 0.170 nan 4.420 nan 0.000 0.271 433 P C -1.658 175.542 177.300 -0.168 0.000 1.220 433 P CA 0.297 62.959 63.100 -0.730 0.000 0.768 433 P CB 0.203 31.230 31.700 -1.123 0.000 0.848 434 F N 3.057 122.861 119.950 -0.244 0.000 2.547 434 F HA 0.718 5.245 4.527 0.000 0.000 0.316 434 F C -0.283 175.454 175.800 -0.105 0.000 1.121 434 F CA 0.104 58.028 58.000 -0.126 0.000 0.911 434 F CB 2.033 40.932 39.000 -0.169 0.000 1.179 434 F HN 0.663 nan 8.300 nan 0.000 0.443 435 G N 2.349 110.631 108.800 -0.864 0.000 2.315 435 G HA2 0.484 4.444 3.960 -0.000 0.000 0.294 435 G HA3 0.484 4.444 3.960 -0.000 0.000 0.294 435 G C -1.641 173.012 174.900 -0.411 0.000 1.300 435 G CA -0.210 44.462 45.100 -0.714 0.000 0.843 435 G HN 1.104 nan 8.290 nan 0.000 0.527 436 G N -1.490 107.156 108.800 -0.257 0.000 2.537 436 G HA2 0.903 4.863 3.960 -0.000 0.000 0.308 436 G HA3 0.903 4.863 3.960 -0.000 0.000 0.308 436 G C -0.035 174.819 174.900 -0.076 0.000 1.237 436 G CA 0.196 45.228 45.100 -0.114 0.000 0.968 436 G HN 1.795 nan 8.290 nan 0.000 0.481 437 V N -1.810 118.069 119.914 -0.060 0.000 3.345 437 V HA 0.777 4.897 4.120 -0.000 0.000 0.308 437 V C 0.890 176.938 176.094 -0.076 0.000 1.168 437 V CA -0.518 61.739 62.300 -0.072 0.000 1.024 437 V CB 0.856 32.628 31.823 -0.084 0.000 1.211 437 V HN 1.084 nan 8.190 nan 0.000 0.461 438 K N -1.007 119.343 120.400 -0.084 0.000 1.867 438 K HA -0.215 4.105 4.320 -0.000 0.000 0.140 438 K C 0.788 177.367 176.600 -0.035 0.000 1.408 438 K CA 1.741 57.980 56.287 -0.080 0.000 0.461 438 K CB -1.130 31.296 32.500 -0.124 0.000 0.594 438 K HN 0.753 nan 8.250 nan 0.000 0.888 439 K N 1.232 121.624 120.400 -0.013 0.000 2.504 439 K HA 0.122 4.442 4.320 -0.000 0.000 0.199 439 K C 1.011 177.707 176.600 0.159 0.000 1.028 439 K CA 0.479 56.796 56.287 0.050 0.000 1.164 439 K CB 0.429 32.930 32.500 0.001 0.000 0.877 439 K HN 0.283 nan 8.250 nan 0.000 0.508 440 S N -0.073 115.697 115.700 0.116 0.000 2.535 440 S HA 0.188 4.658 4.470 -0.000 0.000 0.214 440 S C 0.718 175.328 174.600 0.016 0.000 0.980 440 S CA 0.141 58.398 58.200 0.095 0.000 0.907 440 S CB 0.779 64.026 63.200 0.079 0.000 0.790 440 S HN 0.546 nan 8.310 nan 0.000 0.510 441 G N 0.380 109.182 108.800 0.003 0.000 2.316 441 G HA2 0.465 4.425 3.960 -0.000 0.000 0.296 441 G HA3 0.465 4.425 3.960 -0.000 0.000 0.296 441 G C -2.371 172.516 174.900 -0.023 0.000 1.399 441 G CA -0.908 44.181 45.100 -0.018 0.000 0.833 441 G HN 0.139 nan 8.290 nan 0.000 0.565 442 L N 0.468 121.680 121.223 -0.019 0.000 2.436 442 L HA 0.718 5.058 4.340 -0.000 0.000 0.268 442 L C 0.736 177.592 176.870 -0.023 0.000 0.974 442 L CA 0.116 54.945 54.840 -0.019 0.000 0.826 442 L CB 1.891 43.949 42.059 -0.003 0.000 1.291 442 L HN 2.045 nan 8.230 nan 0.000 0.406 443 G N 2.291 111.073 108.800 -0.029 0.000 2.829 443 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.628 443 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.628 443 G C -1.184 173.685 174.900 -0.052 0.000 1.412 443 G CA -0.859 44.228 45.100 -0.022 0.000 0.864 443 G HN 0.480 nan 8.290 nan 0.000 0.544 444 R N 0.431 120.913 120.500 -0.030 0.000 2.686 444 R HA 0.571 4.911 4.340 -0.000 0.000 0.286 444 R C 0.326 176.637 176.300 0.018 0.000 0.969 444 R CA -0.685 55.378 56.100 -0.062 0.000 0.898 444 R CB 1.757 31.979 30.300 -0.131 0.000 1.183 444 R HN 0.785 nan 8.270 nan 0.000 0.456 445 E N -0.060 120.152 120.200 0.019 0.000 2.601 445 E HA 0.660 5.010 4.350 -0.000 0.000 0.250 445 E C -0.437 176.228 176.600 0.108 0.000 1.099 445 E CA -0.937 55.502 56.400 0.066 0.000 0.968 445 E CB 1.258 30.963 29.700 0.009 0.000 1.290 445 E HN 0.688 nan 8.360 nan 0.000 0.505 446 G N -0.653 108.194 108.800 0.078 0.000 3.055 446 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 446 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 446 G C 0.412 175.461 174.900 0.249 0.000 1.087 446 G CA -0.365 44.879 45.100 0.240 0.000 0.779 446 G HN 0.297 nan 8.290 nan 0.000 0.599 447 V N 3.157 123.177 119.914 0.177 0.000 2.282 447 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 447 V C 3.036 179.035 176.094 -0.159 0.000 1.057 447 V CA 3.048 65.363 62.300 0.025 0.000 1.032 447 V CB -0.540 31.297 31.823 0.024 0.000 0.645 447 V HN 0.931 nan 8.190 nan 0.000 0.447 448 K N -1.015 119.132 120.400 -0.423 0.000 2.063 448 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 448 K C 2.163 178.406 176.600 -0.594 0.000 1.048 448 K CA 2.154 57.943 56.287 -0.830 0.000 0.928 448 K CB -0.299 31.416 32.500 -1.310 0.000 0.713 448 K HN 0.566 nan 8.250 nan 0.000 0.442 449 Y N 0.020 120.239 120.300 -0.134 0.000 2.220 449 Y HA -0.019 4.531 4.550 -0.000 0.000 0.291 449 Y C 2.404 178.270 175.900 -0.057 0.000 1.129 449 Y CA 0.917 58.974 58.100 -0.073 0.000 1.161 449 Y CB -0.565 37.872 38.460 -0.038 0.000 0.997 449 Y HN 0.149 nan 8.280 nan 0.000 0.522 450 A N 0.130 123.002 122.820 0.087 0.000 1.933 450 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 450 A C 2.234 179.808 177.584 -0.017 0.000 1.175 450 A CA 1.787 53.848 52.037 0.040 0.000 0.628 450 A CB -0.834 18.193 19.000 0.044 0.000 0.814 450 A HN 0.457 nan 8.150 nan 0.000 0.444 451 M N -0.731 118.824 119.600 -0.075 0.000 2.108 451 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 451 M C 2.007 178.241 176.300 -0.110 0.000 1.066 451 M CA 1.936 57.168 55.300 -0.112 0.000 1.107 451 M CB -0.448 32.044 32.600 -0.180 0.000 1.356 451 M HN 0.498 nan 8.290 nan 0.000 0.406 452 E N -0.178 119.963 120.200 -0.098 0.000 2.106 452 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 452 E C 1.938 178.530 176.600 -0.013 0.000 0.984 452 E CA 0.912 57.279 56.400 -0.055 0.000 0.806 452 E CB -0.052 29.632 29.700 -0.027 0.000 0.750 452 E HN 0.507 nan 8.360 nan 0.000 0.458 453 E N 0.256 120.458 120.200 0.004 0.000 2.152 453 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 453 E C 1.657 178.264 176.600 0.011 0.000 0.983 453 E CA 0.802 57.212 56.400 0.017 0.000 0.818 453 E CB -0.035 29.682 29.700 0.029 0.000 0.758 453 E HN 0.380 nan 8.360 nan 0.000 0.467 454 M N 1.024 120.623 119.600 -0.002 0.000 2.505 454 M HA 0.042 4.522 4.480 -0.000 0.000 0.230 454 M C 0.297 176.592 176.300 -0.008 0.000 1.153 454 M CA -0.001 55.299 55.300 0.001 0.000 0.997 454 M CB 0.258 32.858 32.600 0.000 0.000 1.606 454 M HN -0.103 nan 8.290 nan 0.000 0.481 455 S N -0.964 114.725 115.700 -0.017 0.000 2.599 455 S HA 0.604 5.074 4.470 -0.000 0.000 0.287 455 S C -0.759 173.841 174.600 0.001 0.000 1.105 455 S CA -1.147 57.042 58.200 -0.018 0.000 0.899 455 S CB 1.830 64.996 63.200 -0.057 0.000 1.100 455 S HN 0.131 nan 8.310 nan 0.000 0.482 456 N N 0.710 119.415 118.700 0.009 0.000 2.417 456 N HA 0.491 5.231 4.740 -0.000 0.000 0.300 456 N C -0.643 174.877 175.510 0.018 0.000 1.102 456 N CA -0.569 52.491 53.050 0.017 0.000 0.886 456 N CB 1.226 39.725 38.487 0.021 0.000 1.203 456 N HN 0.654 nan 8.380 nan 0.000 0.496 457 I N 0.851 121.434 120.570 0.021 0.000 2.529 457 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 457 I C 0.899 177.019 176.117 0.005 0.000 1.082 457 I CA 0.041 61.355 61.300 0.022 0.000 1.406 457 I CB 0.588 38.603 38.000 0.025 0.000 1.405 457 I HN 0.202 nan 8.210 nan 0.000 0.548 458 K N 4.643 125.039 120.400 -0.007 0.000 2.244 458 K HA 0.437 4.757 4.320 -0.000 0.000 0.260 458 K C -1.037 175.511 176.600 -0.087 0.000 0.951 458 K CA -0.467 55.796 56.287 -0.041 0.000 0.826 458 K CB 1.383 33.857 32.500 -0.043 0.000 1.108 458 K HN 0.555 nan 8.250 nan 0.000 0.433 459 T N 5.073 119.566 114.554 -0.102 0.000 2.767 459 T HA 0.418 4.768 4.350 -0.000 0.000 0.284 459 T C -0.082 174.480 174.700 -0.231 0.000 0.973 459 T CA -0.458 61.551 62.100 -0.151 0.000 0.996 459 T CB 0.358 69.174 68.868 -0.087 0.000 0.927 459 T HN 0.440 nan 8.240 nan 0.000 0.456 460 I N 3.979 124.288 120.570 -0.435 0.000 2.378 460 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 460 I C -0.770 175.127 176.117 -0.367 0.000 0.992 460 I CA -0.920 60.080 61.300 -0.500 0.000 1.154 460 I CB 1.563 39.021 38.000 -0.905 0.000 1.315 460 I HN 0.473 nan 8.210 nan 0.000 0.448 461 I N 7.413 127.884 120.570 -0.165 0.000 2.411 461 I HA 0.363 4.533 4.170 -0.000 0.000 0.284 461 I C -0.294 175.822 176.117 -0.001 0.000 1.012 461 I CA -0.056 61.210 61.300 -0.057 0.000 1.119 461 I CB 1.263 39.240 38.000 -0.038 0.000 1.261 461 I HN 0.336 nan 8.210 nan 0.000 0.448 462 I N 5.182 125.787 120.570 0.059 0.000 2.307 462 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 462 I C -0.035 176.112 176.117 0.051 0.000 1.021 462 I CA -0.244 61.100 61.300 0.072 0.000 1.224 462 I CB 0.875 38.948 38.000 0.122 0.000 1.376 462 I HN 0.497 nan 8.210 nan 0.000 0.470 463 S N 6.681 122.401 115.700 0.033 0.000 2.465 463 S HA 0.305 4.775 4.470 -0.000 0.000 0.279 463 S C -0.078 174.537 174.600 0.025 0.000 1.201 463 S CA -0.807 57.407 58.200 0.025 0.000 1.053 463 S CB 0.539 63.748 63.200 0.016 0.000 0.953 463 S HN 0.453 nan 8.310 nan 0.000 0.488 464 K N 1.899 122.313 120.400 0.024 0.000 2.098 464 K HA 0.613 4.933 4.320 -0.000 0.000 0.261 464 K C 0.638 177.247 176.600 0.015 0.000 0.987 464 K CA -0.659 55.640 56.287 0.020 0.000 0.916 464 K CB 0.788 33.300 32.500 0.020 0.000 1.039 464 K HN 0.640 nan 8.250 nan 0.000 0.455 465 A N 0.000 122.828 122.820 0.013 0.000 2.254 465 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 465 A CA 0.000 52.043 52.037 0.010 0.000 0.836 465 A CB 0.000 19.005 19.000 0.009 0.000 0.831 465 A HN 0.000 nan 8.150 nan 0.000 0.486