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 3jzi_1_B DATA FIRST_RESID -1 DATA SEQUENCE RHMLDKIVIA NRGEIALRIL RACKELGIKT VAVHSSADRD LKHVLLADET DATA SEQUENCE VCIGPAPSVK SYLNIPAIIS AAEITGAVAI HPGYGFLSEN ANFAEQVERS DATA SEQUENCE GFIFIGPKAE TIRLMGDKVS AIAAMKKAGV PCVPGSDGPL GDDMDKNRAI DATA SEQUENCE AKRIGYPVII KASGGGGGRG MRVVRGDAEL AQSISMTRAE AKAAFSNDMV DATA SEQUENCE YMEKYLENPR HVEIQVLADG QGNAIYLAER DCSMQRRHQK VVEEAPAPGI DATA SEQUENCE TPELRRYIGE RCAKACVDIG YRGAGTFEFL FENGEFYFIE MNTRIQVEHP DATA SEQUENCE VTEMITGVDL IKEQLRIAAG QPLSIKQEEV HVRGHAVECR INAEDPNTFL DATA SEQUENCE PSPGKITRFH APGGFGVRWE SHIYAGYTVP PYYDSMIGKL ICYGENRDVA DATA SEQUENCE IARMKNALQE LIIDGIKTNV DLQIRIMNDE NFQHGGTNIH YLEKKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.333 176.300 0.055 0.000 0.893 -1 R CA 0.000 56.124 56.100 0.040 0.000 0.921 -1 R CB 0.000 30.314 30.300 0.023 0.000 0.687 0 H N 2.102 121.170 119.070 -0.004 0.000 2.764 0 H HA 0.398 4.952 4.556 -0.004 0.000 0.341 0 H C -0.693 174.634 175.328 -0.003 0.000 1.072 0 H CA 0.299 56.346 56.048 -0.003 0.000 1.444 0 H CB 0.786 30.545 29.762 -0.004 0.000 1.458 0 H HN 0.355 nan 8.280 nan 0.000 0.572 1 M N 4.595 123.780 119.600 -0.692 0.000 2.518 1 M HA 0.343 4.820 4.480 -0.004 0.000 0.300 1 M C -1.638 174.309 176.300 -0.588 0.000 1.175 1 M CA -0.816 54.191 55.300 -0.489 0.000 0.890 1 M CB 1.633 34.105 32.600 -0.213 0.000 1.710 1 M HN 0.601 nan 8.290 nan 0.000 0.453 2 L N 3.076 124.120 121.223 -0.299 0.000 2.559 2 L HA 0.058 4.396 4.340 -0.004 0.000 0.274 2 L C 0.749 177.564 176.870 -0.092 0.000 1.205 2 L CA 0.050 54.807 54.840 -0.138 0.000 0.907 2 L CB -0.078 41.946 42.059 -0.058 0.000 1.153 2 L HN 0.823 nan 8.230 nan 0.000 0.490 3 D N 2.471 122.849 120.400 -0.036 0.000 2.097 3 D HA -0.079 4.559 4.640 -0.004 0.000 0.197 3 D C 0.531 176.829 176.300 -0.003 0.000 0.984 3 D CA 1.447 55.441 54.000 -0.010 0.000 0.826 3 D CB 0.414 41.230 40.800 0.026 0.000 0.973 3 D HN 0.469 nan 8.370 nan 0.000 0.460 4 K N -0.539 119.868 120.400 0.011 0.000 2.525 4 K HA 0.432 4.750 4.320 -0.004 0.000 0.254 4 K C -1.507 175.101 176.600 0.012 0.000 0.934 4 K CA -0.857 55.436 56.287 0.011 0.000 0.802 4 K CB 1.563 34.074 32.500 0.018 0.000 1.295 4 K HN 0.179 nan 8.250 nan 0.000 0.433 5 I N -0.135 120.436 120.570 0.003 0.000 2.934 5 I HA 0.551 4.719 4.170 -0.004 0.000 0.306 5 I C -1.245 174.867 176.117 -0.009 0.000 1.110 5 I CA -1.017 60.283 61.300 -0.000 0.000 1.019 5 I CB 2.180 40.186 38.000 0.010 0.000 1.227 5 I HN 0.188 nan 8.210 nan 0.000 0.434 6 V N 5.514 125.415 119.914 -0.022 0.000 2.407 6 V HA 0.366 4.484 4.120 -0.004 0.000 0.278 6 V C 0.250 176.353 176.094 0.014 0.000 1.037 6 V CA -0.347 61.942 62.300 -0.018 0.000 0.900 6 V CB 1.319 33.108 31.823 -0.057 0.000 0.983 6 V HN 0.518 nan 8.190 nan 0.000 0.459 7 I N 4.924 125.505 120.570 0.019 0.000 2.256 7 I HA 0.286 4.454 4.170 -0.004 0.000 0.294 7 I C 1.006 177.125 176.117 0.003 0.000 1.127 7 I CA -0.051 61.244 61.300 -0.008 0.000 1.247 7 I CB 0.902 38.877 38.000 -0.041 0.000 1.460 7 I HN 0.676 nan 8.210 nan 0.000 0.511 8 A N 6.082 128.916 122.820 0.022 0.000 3.077 8 A HA 0.290 4.607 4.320 -0.004 0.000 0.255 8 A C 0.217 177.767 177.584 -0.056 0.000 1.728 8 A CA 0.109 52.163 52.037 0.027 0.000 1.383 8 A CB -0.610 18.455 19.000 0.109 0.000 1.097 8 A HN 0.777 nan 8.150 nan 0.000 0.634 9 N N 0.020 118.637 118.700 -0.139 0.000 3.449 9 N HA 0.441 5.179 4.740 -0.004 0.000 0.312 9 N C -0.955 174.257 175.510 -0.497 0.000 1.557 9 N CA -0.380 52.459 53.050 -0.353 0.000 0.864 9 N CB 1.297 39.594 38.487 -0.315 0.000 1.799 9 N HN 0.664 nan 8.380 nan 0.000 0.554 10 R N -1.033 119.098 120.500 -0.616 0.000 2.781 10 R HA 0.691 5.029 4.340 -0.004 0.000 0.268 10 R C 0.560 176.521 176.300 -0.565 0.000 1.047 10 R CA -0.052 55.693 56.100 -0.592 0.000 0.925 10 R CB 0.168 29.939 30.300 -0.882 0.000 1.246 10 R HN 0.669 nan 8.270 nan 0.000 0.456 11 G N 1.105 109.541 108.800 -0.606 0.000 2.582 11 G HA2 -0.485 3.472 3.960 -0.004 0.000 0.288 11 G HA3 -0.485 3.472 3.960 -0.004 0.000 0.288 11 G C 0.748 175.211 174.900 -0.729 0.000 1.247 11 G CA 1.216 45.682 45.100 -1.055 0.000 0.972 11 G HN 1.054 nan 8.290 nan 0.000 0.557 12 E N -0.126 119.840 120.200 -0.391 0.000 2.085 12 E HA -0.033 4.314 4.350 -0.004 0.000 0.194 12 E C 2.472 178.962 176.600 -0.183 0.000 0.994 12 E CA 2.304 58.641 56.400 -0.104 0.000 0.801 12 E CB -0.266 29.446 29.700 0.019 0.000 0.743 12 E HN 0.799 nan 8.360 nan 0.000 0.453 13 I N 0.642 121.059 120.570 -0.254 0.000 2.394 13 I HA -0.028 4.140 4.170 -0.004 0.000 0.251 13 I C 2.219 178.087 176.117 -0.415 0.000 1.136 13 I CA 1.259 62.363 61.300 -0.327 0.000 1.425 13 I CB -0.647 36.965 38.000 -0.647 0.000 1.079 13 I HN 0.268 nan 8.210 nan 0.000 0.425 14 A N -0.067 122.425 122.820 -0.547 0.000 1.930 14 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 14 A C 2.207 179.455 177.584 -0.559 0.000 1.175 14 A CA 1.794 53.396 52.037 -0.726 0.000 0.627 14 A CB -1.009 17.196 19.000 -1.324 0.000 0.815 14 A HN 0.465 nan 8.150 nan 0.000 0.443 15 L N -0.217 120.772 121.223 -0.391 0.000 2.056 15 L HA -0.069 4.268 4.340 -0.004 0.000 0.207 15 L C 2.373 179.172 176.870 -0.117 0.000 1.078 15 L CA 2.400 57.154 54.840 -0.142 0.000 0.749 15 L CB -0.675 41.347 42.059 -0.062 0.000 0.901 15 L HN 0.412 nan 8.230 nan 0.000 0.433 16 R N 0.137 120.556 120.500 -0.136 0.000 2.083 16 R HA -0.157 4.180 4.340 -0.004 0.000 0.237 16 R C 2.137 178.369 176.300 -0.114 0.000 1.137 16 R CA 2.338 58.388 56.100 -0.082 0.000 0.951 16 R CB -0.839 29.446 30.300 -0.024 0.000 0.851 16 R HN 0.516 nan 8.270 nan 0.000 0.434 17 I N 0.237 120.678 120.570 -0.214 0.000 2.252 17 I HA -0.225 3.942 4.170 -0.004 0.000 0.245 17 I C 2.306 178.338 176.117 -0.141 0.000 1.102 17 I CA 1.032 62.180 61.300 -0.253 0.000 1.385 17 I CB -0.300 37.421 38.000 -0.465 0.000 1.064 17 I HN 0.224 nan 8.210 nan 0.000 0.414 18 L N 0.837 121.994 121.223 -0.110 0.000 2.012 18 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 18 L C 2.810 179.663 176.870 -0.029 0.000 1.073 18 L CA 1.728 56.545 54.840 -0.040 0.000 0.748 18 L CB -0.315 41.751 42.059 0.012 0.000 0.891 18 L HN 0.089 nan 8.230 nan 0.000 0.431 19 R N -0.407 120.075 120.500 -0.031 0.000 2.081 19 R HA -0.155 4.183 4.340 -0.004 0.000 0.235 19 R C 2.310 178.600 176.300 -0.016 0.000 1.131 19 R CA 1.337 57.428 56.100 -0.016 0.000 0.960 19 R CB -0.691 29.603 30.300 -0.010 0.000 0.856 19 R HN 0.551 nan 8.270 nan 0.000 0.436 20 A N 0.693 123.498 122.820 -0.025 0.000 1.933 20 A HA -0.178 4.139 4.320 -0.004 0.000 0.218 20 A C 2.431 180.004 177.584 -0.018 0.000 1.175 20 A CA 1.422 53.448 52.037 -0.019 0.000 0.628 20 A CB -0.781 18.204 19.000 -0.025 0.000 0.814 20 A HN 0.442 nan 8.150 nan 0.000 0.444 21 C N -0.629 118.657 119.300 -0.023 0.000 2.436 21 C HA -0.087 4.370 4.460 -0.004 0.000 0.277 21 C C 2.719 177.699 174.990 -0.015 0.000 1.241 21 C CA 1.326 60.333 59.018 -0.018 0.000 1.721 21 C CB -1.047 26.682 27.740 -0.018 0.000 2.043 21 C HN 0.621 nan 8.230 nan 0.000 0.472 22 K N 0.633 121.026 120.400 -0.013 0.000 2.063 22 K HA -0.187 4.130 4.320 -0.004 0.000 0.208 22 K C 1.885 178.480 176.600 -0.009 0.000 1.048 22 K CA 1.541 57.823 56.287 -0.009 0.000 0.928 22 K CB -0.271 32.226 32.500 -0.006 0.000 0.713 22 K HN 0.611 nan 8.250 nan 0.000 0.442 23 E N 0.564 120.760 120.200 -0.008 0.000 2.153 23 E HA -0.144 4.204 4.350 -0.004 0.000 0.194 23 E C 1.635 178.229 176.600 -0.010 0.000 0.988 23 E CA 0.836 57.233 56.400 -0.006 0.000 0.811 23 E CB 0.028 29.726 29.700 -0.004 0.000 0.746 23 E HN 0.263 nan 8.360 nan 0.000 0.466 24 L N -0.463 120.751 121.223 -0.014 0.000 2.592 24 L HA 0.173 4.510 4.340 -0.004 0.000 0.227 24 L C 1.165 178.020 176.870 -0.025 0.000 1.127 24 L CA 0.169 54.996 54.840 -0.021 0.000 0.884 24 L CB 0.190 42.233 42.059 -0.026 0.000 1.065 24 L HN 0.234 nan 8.230 nan 0.000 0.457 25 G N 1.319 110.108 108.800 -0.019 0.000 2.198 25 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.260 25 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.260 25 G C 0.148 175.035 174.900 -0.022 0.000 1.025 25 G CA -0.051 45.038 45.100 -0.019 0.000 0.769 25 G HN 0.334 nan 8.290 nan 0.000 0.507 26 I N 0.383 120.939 120.570 -0.023 0.000 2.371 26 I HA 0.259 4.426 4.170 -0.004 0.000 0.290 26 I C 0.874 176.983 176.117 -0.013 0.000 1.028 26 I CA -0.580 60.706 61.300 -0.023 0.000 1.345 26 I CB 0.980 38.966 38.000 -0.025 0.000 1.407 26 I HN -0.013 nan 8.210 nan 0.000 0.501 27 K N 4.358 124.752 120.400 -0.009 0.000 2.382 27 K HA 0.225 4.542 4.320 -0.004 0.000 0.275 27 K C 0.129 176.727 176.600 -0.002 0.000 1.009 27 K CA -0.196 56.088 56.287 -0.004 0.000 0.970 27 K CB 0.551 33.051 32.500 -0.000 0.000 0.934 27 K HN 0.680 nan 8.250 nan 0.000 0.479 28 T N -1.715 112.838 114.554 -0.001 0.000 2.859 28 T HA 0.488 4.836 4.350 -0.004 0.000 0.281 28 T C -0.309 174.394 174.700 0.005 0.000 1.005 28 T CA -0.964 61.138 62.100 0.005 0.000 1.025 28 T CB 1.240 70.115 68.868 0.011 0.000 0.977 28 T HN 0.146 nan 8.240 nan 0.000 0.458 29 V N 2.019 121.939 119.914 0.010 0.000 2.376 29 V HA 0.671 4.788 4.120 -0.004 0.000 0.287 29 V C 0.267 176.382 176.094 0.034 0.000 1.015 29 V CA -1.074 61.231 62.300 0.008 0.000 0.834 29 V CB 1.000 32.816 31.823 -0.012 0.000 1.001 29 V HN 1.258 nan 8.190 nan 0.000 0.428 30 A N 5.301 128.146 122.820 0.042 0.000 2.279 30 A HA 0.698 5.015 4.320 -0.004 0.000 0.306 30 A C -0.022 177.632 177.584 0.116 0.000 1.300 30 A CA -0.438 51.651 52.037 0.086 0.000 0.925 30 A CB 0.623 19.578 19.000 -0.075 0.000 1.152 30 A HN 1.221 nan 8.150 nan 0.000 0.544 31 V N 2.386 122.365 119.914 0.108 0.000 2.465 31 V HA 0.766 4.883 4.120 -0.004 0.000 0.279 31 V C -0.335 175.810 176.094 0.085 0.000 1.045 31 V CA -0.314 61.993 62.300 0.012 0.000 0.938 31 V CB 0.096 31.887 31.823 -0.054 0.000 0.986 31 V HN 1.080 nan 8.190 nan 0.000 0.467 32 H N 1.660 120.678 119.070 -0.085 0.000 2.980 32 H HA 0.817 5.370 4.556 -0.004 0.000 0.367 32 H C -0.118 175.058 175.328 -0.254 0.000 1.206 32 H CA -0.184 55.815 56.048 -0.082 0.000 1.126 32 H CB 1.259 31.026 29.762 0.007 0.000 1.838 32 H HN 0.877 nan 8.280 nan 0.000 0.552 33 S N 0.442 116.004 115.700 -0.231 0.000 2.645 33 S HA 0.122 4.589 4.470 -0.004 0.000 0.266 33 S C 1.274 175.907 174.600 0.055 0.000 1.258 33 S CA -0.140 57.935 58.200 -0.209 0.000 0.990 33 S CB 0.992 64.135 63.200 -0.095 0.000 0.967 33 S HN 1.038 nan 8.310 nan 0.000 0.556 34 S N 0.705 116.403 115.700 -0.004 0.000 2.419 34 S HA -0.066 4.401 4.470 -0.004 0.000 0.233 34 S C 1.773 176.440 174.600 0.111 0.000 1.016 34 S CA 0.649 58.883 58.200 0.057 0.000 0.974 34 S CB -1.067 62.127 63.200 -0.010 0.000 0.786 34 S HN 1.141 nan 8.310 nan 0.000 0.492 35 A N 0.907 123.797 122.820 0.116 0.000 2.167 35 A HA 0.145 4.463 4.320 -0.004 0.000 0.214 35 A C 1.189 178.934 177.584 0.268 0.000 1.151 35 A CA 0.832 52.982 52.037 0.188 0.000 0.735 35 A CB -0.128 18.992 19.000 0.200 0.000 0.802 35 A HN 0.417 nan 8.150 nan 0.000 0.467 36 D N -0.953 119.610 120.400 0.271 0.000 2.559 36 D HA 0.169 4.806 4.640 -0.004 0.000 0.234 36 D C 1.412 177.748 176.300 0.060 0.000 1.226 36 D CA -0.052 54.094 54.000 0.244 0.000 0.830 36 D CB 0.128 41.101 40.800 0.288 0.000 1.028 36 D HN 0.374 nan 8.370 nan 0.000 0.492 37 R N 0.185 120.688 120.500 0.004 0.000 2.148 37 R HA -0.033 4.305 4.340 -0.004 0.000 0.227 37 R C 0.388 176.615 176.300 -0.121 0.000 1.103 37 R CA 0.807 56.769 56.100 -0.230 0.000 0.983 37 R CB 0.221 30.488 30.300 -0.055 0.000 0.874 37 R HN 0.000 nan 8.270 nan 0.000 0.451 38 D N 0.524 120.966 120.400 0.070 0.000 2.336 38 D HA 0.084 4.721 4.640 -0.004 0.000 0.228 38 D C 0.089 176.541 176.300 0.253 0.000 1.120 38 D CA 0.163 54.275 54.000 0.187 0.000 0.839 38 D CB 0.140 41.127 40.800 0.311 0.000 0.932 38 D HN 0.118 nan 8.370 nan 0.000 0.509 39 L N 0.933 122.223 121.223 0.111 0.000 2.453 39 L HA 0.004 4.341 4.340 -0.004 0.000 0.272 39 L C 1.852 178.734 176.870 0.019 0.000 1.182 39 L CA -0.306 54.582 54.840 0.080 0.000 0.858 39 L CB 0.985 43.078 42.059 0.057 0.000 1.120 39 L HN -0.220 nan 8.230 nan 0.000 0.474 40 K N 2.516 122.964 120.400 0.080 0.000 2.059 40 K HA -0.259 4.058 4.320 -0.004 0.000 0.212 40 K C 2.171 178.762 176.600 -0.015 0.000 1.050 40 K CA 2.191 58.488 56.287 0.017 0.000 0.927 40 K CB -0.244 32.293 32.500 0.061 0.000 0.714 40 K HN 0.759 nan 8.250 nan 0.000 0.447 41 H N -0.560 118.474 119.070 -0.061 0.000 2.387 41 H HA -0.042 4.511 4.556 -0.005 0.000 0.299 41 H C 1.812 177.100 175.328 -0.068 0.000 1.090 41 H CA 1.663 57.669 56.048 -0.071 0.000 1.332 41 H CB -0.640 29.066 29.762 -0.093 0.000 1.386 41 H HN 0.059 nan 8.280 nan 0.000 0.516 42 V N 1.973 121.398 119.914 -0.816 0.000 2.343 42 V HA -0.240 3.878 4.120 -0.004 0.000 0.247 42 V C 3.140 179.058 176.094 -0.293 0.000 1.051 42 V CA 1.636 63.575 62.300 -0.602 0.000 1.036 42 V CB -0.643 30.836 31.823 -0.574 0.000 0.654 42 V HN 0.295 nan 8.190 nan 0.000 0.451 43 L N -0.839 120.256 121.223 -0.213 0.000 2.275 43 L HA -0.104 4.234 4.340 -0.004 0.000 0.215 43 L C 2.080 178.885 176.870 -0.108 0.000 1.119 43 L CA 1.232 55.988 54.840 -0.141 0.000 0.790 43 L CB -0.375 41.603 42.059 -0.135 0.000 0.919 43 L HN 0.325 nan 8.230 nan 0.000 0.443 44 L N -0.821 120.344 121.223 -0.097 0.000 2.554 44 L HA 0.259 4.596 4.340 -0.004 0.000 0.225 44 L C 1.326 178.169 176.870 -0.046 0.000 1.104 44 L CA -0.486 54.319 54.840 -0.058 0.000 0.866 44 L CB -0.124 41.915 42.059 -0.032 0.000 1.047 44 L HN 0.070 nan 8.230 nan 0.000 0.468 45 A N 0.243 123.023 122.820 -0.066 0.000 2.425 45 A HA 0.021 4.339 4.320 -0.004 0.000 0.242 45 A C 0.769 178.334 177.584 -0.032 0.000 1.077 45 A CA -0.194 51.818 52.037 -0.041 0.000 0.781 45 A CB 0.228 19.194 19.000 -0.057 0.000 1.020 45 A HN 0.175 nan 8.150 nan 0.000 0.494 46 D N 0.498 120.888 120.400 -0.017 0.000 2.117 46 D HA -0.036 4.602 4.640 -0.004 0.000 0.198 46 D C 0.300 176.592 176.300 -0.012 0.000 0.982 46 D CA 1.428 55.420 54.000 -0.013 0.000 0.828 46 D CB 0.295 41.090 40.800 -0.007 0.000 0.967 46 D HN 0.741 nan 8.370 nan 0.000 0.464 47 E N -0.610 119.584 120.200 -0.010 0.000 2.317 47 E HA 0.386 4.734 4.350 -0.004 0.000 0.270 47 E C -0.736 175.864 176.600 -0.000 0.000 0.885 47 E CA -0.545 55.852 56.400 -0.005 0.000 0.760 47 E CB 2.553 32.251 29.700 -0.003 0.000 1.227 47 E HN -0.036 nan 8.360 nan 0.000 0.434 48 T N -1.807 112.756 114.554 0.015 0.000 2.893 48 T HA 0.680 5.028 4.350 -0.004 0.000 0.291 48 T C -0.797 173.936 174.700 0.055 0.000 1.028 48 T CA -0.728 61.408 62.100 0.060 0.000 0.995 48 T CB 1.295 70.207 68.868 0.074 0.000 1.051 48 T HN 0.137 nan 8.240 nan 0.000 0.470 49 V N 1.703 121.633 119.914 0.027 0.000 2.524 49 V HA 0.399 4.517 4.120 -0.004 0.000 0.297 49 V C 0.109 175.990 176.094 -0.355 0.000 1.035 49 V CA -1.185 61.056 62.300 -0.099 0.000 0.867 49 V CB 1.400 33.168 31.823 -0.092 0.000 1.004 49 V HN 1.289 nan 8.190 nan 0.000 0.426 50 C N 6.961 126.002 119.300 -0.433 0.000 2.464 50 C HA 0.449 4.907 4.460 -0.004 0.000 0.370 50 C C 1.700 176.453 174.990 -0.396 0.000 1.267 50 C CA -0.241 58.361 59.018 -0.693 0.000 1.781 50 C CB -1.230 26.290 27.740 -0.368 0.000 2.431 50 C HN 0.899 nan 8.230 nan 0.000 0.556 51 I N 4.334 124.652 120.570 -0.419 0.000 3.883 51 I HA 0.529 4.696 4.170 -0.004 0.000 0.326 51 I C 0.838 176.805 176.117 -0.251 0.000 1.283 51 I CA 0.507 61.630 61.300 -0.294 0.000 1.161 51 I CB -0.436 37.387 38.000 -0.294 0.000 1.012 51 I HN 0.783 nan 8.210 nan 0.000 0.421 52 G N 1.457 110.106 108.800 -0.252 0.000 2.359 52 G HA2 0.182 4.139 3.960 -0.004 0.000 0.293 52 G HA3 0.182 4.139 3.960 -0.004 0.000 0.293 52 G C -3.315 171.480 174.900 -0.174 0.000 1.300 52 G CA -0.726 44.261 45.100 -0.187 0.000 0.888 52 G HN -0.074 nan 8.290 nan 0.000 0.541 53 P HA 0.418 nan 4.420 nan 0.000 0.277 53 P C 1.256 178.459 177.300 -0.161 0.000 1.276 53 P CA 0.728 63.749 63.100 -0.132 0.000 0.788 53 P CB 0.808 32.443 31.700 -0.108 0.000 1.114 54 A N 0.489 123.156 122.820 -0.255 0.000 1.903 54 A HA -0.086 4.232 4.320 -0.004 0.000 0.219 54 A C -1.075 176.364 177.584 -0.241 0.000 1.191 54 A CA 1.569 53.357 52.037 -0.416 0.000 0.638 54 A CB -2.720 15.494 19.000 -1.310 0.000 0.823 54 A HN 0.546 nan 8.150 nan 0.000 0.451 55 P HA 0.151 nan 4.420 nan 0.000 0.264 55 P C 0.589 177.946 177.300 0.094 0.000 1.193 55 P CA 0.414 63.512 63.100 -0.002 0.000 0.763 55 P CB 0.847 32.550 31.700 0.006 0.000 0.810 56 S N 2.046 117.896 115.700 0.249 0.000 2.402 56 S HA -0.155 4.312 4.470 -0.004 0.000 0.233 56 S C 1.886 176.581 174.600 0.158 0.000 1.030 56 S CA 1.147 59.546 58.200 0.331 0.000 1.003 56 S CB -0.736 62.795 63.200 0.552 0.000 0.813 56 S HN 0.422 nan 8.310 nan 0.000 0.477 57 V N 1.500 121.482 119.914 0.114 0.000 2.392 57 V HA -0.147 3.970 4.120 -0.004 0.000 0.249 57 V C 1.825 177.925 176.094 0.009 0.000 1.059 57 V CA 1.690 64.027 62.300 0.062 0.000 1.051 57 V CB -0.260 31.596 31.823 0.055 0.000 0.658 57 V HN 0.329 nan 8.190 nan 0.000 0.455 58 K N -0.472 119.917 120.400 -0.019 0.000 2.374 58 K HA 0.185 4.503 4.320 -0.004 0.000 0.196 58 K C 1.574 178.097 176.600 -0.130 0.000 1.023 58 K CA 0.881 57.130 56.287 -0.062 0.000 1.103 58 K CB 0.707 33.173 32.500 -0.057 0.000 0.848 58 K HN 0.737 nan 8.250 nan 0.000 0.528 59 S N -1.076 114.519 115.700 -0.176 0.000 3.517 59 S HA 0.037 4.504 4.470 -0.004 0.000 0.173 59 S C 1.597 175.928 174.600 -0.447 0.000 0.785 59 S CA -0.252 57.716 58.200 -0.387 0.000 0.932 59 S CB -0.659 62.209 63.200 -0.554 0.000 1.213 59 S HN 0.063 nan 8.310 nan 0.000 0.772 60 Y N 2.156 122.313 120.300 -0.238 0.000 2.483 60 Y HA 0.329 4.876 4.550 -0.004 0.000 0.291 60 Y C 1.827 177.553 175.900 -0.290 0.000 1.143 60 Y CA 0.533 58.360 58.100 -0.456 0.000 1.289 60 Y CB -0.508 37.268 38.460 -1.140 0.000 0.983 60 Y HN 0.232 nan 8.280 nan 0.000 0.556 61 L N -0.642 120.570 121.223 -0.019 0.000 2.693 61 L HA 0.135 4.472 4.340 -0.004 0.000 0.235 61 L C 0.580 177.413 176.870 -0.062 0.000 1.127 61 L CA -0.137 54.701 54.840 -0.004 0.000 0.914 61 L CB 0.026 42.148 42.059 0.104 0.000 1.193 61 L HN -0.026 nan 8.230 nan 0.000 0.502 62 N N 1.614 120.261 118.700 -0.089 0.000 2.549 62 N HA 0.112 4.849 4.740 -0.004 0.000 0.267 62 N C 1.069 176.550 175.510 -0.049 0.000 1.182 62 N CA 0.207 53.216 53.050 -0.067 0.000 1.019 62 N CB 0.438 38.871 38.487 -0.091 0.000 1.380 62 N HN 0.205 nan 8.380 nan 0.000 0.505 63 I N 4.003 124.574 120.570 0.002 0.000 2.118 63 I HA -0.231 3.936 4.170 -0.004 0.000 0.241 63 I C -0.653 175.544 176.117 0.134 0.000 1.070 63 I CA 1.166 62.543 61.300 0.128 0.000 1.327 63 I CB -1.026 37.104 38.000 0.217 0.000 1.034 63 I HN 0.396 nan 8.210 nan 0.000 0.405 64 P HA -0.172 nan 4.420 nan 0.000 0.215 64 P C 1.458 178.776 177.300 0.029 0.000 1.153 64 P CA 1.914 65.048 63.100 0.056 0.000 0.853 64 P CB -0.063 31.657 31.700 0.033 0.000 0.788 65 A N -0.936 121.880 122.820 -0.006 0.000 1.933 65 A HA -0.159 4.158 4.320 -0.004 0.000 0.218 65 A C 2.223 179.780 177.584 -0.046 0.000 1.175 65 A CA 1.376 53.387 52.037 -0.043 0.000 0.628 65 A CB -1.591 17.357 19.000 -0.086 0.000 0.814 65 A HN 0.110 nan 8.150 nan 0.000 0.444 66 I N -0.449 120.111 120.570 -0.018 0.000 2.202 66 I HA -0.233 3.934 4.170 -0.004 0.000 0.242 66 I C 2.292 178.414 176.117 0.007 0.000 1.091 66 I CA 1.272 62.576 61.300 0.008 0.000 1.368 66 I CB -0.240 37.800 38.000 0.067 0.000 1.058 66 I HN 0.286 nan 8.210 nan 0.000 0.410 67 I N -0.327 120.280 120.570 0.061 0.000 2.226 67 I HA -0.319 3.848 4.170 -0.004 0.000 0.245 67 I C 2.729 178.813 176.117 -0.056 0.000 1.100 67 I CA 1.362 62.658 61.300 -0.007 0.000 1.374 67 I CB -0.318 37.750 38.000 0.113 0.000 1.057 67 I HN 0.204 nan 8.210 nan 0.000 0.413 68 S N 0.463 116.159 115.700 -0.007 0.000 2.382 68 S HA -0.168 4.299 4.470 -0.004 0.000 0.228 68 S C 2.162 176.735 174.600 -0.045 0.000 1.027 68 S CA 1.408 59.605 58.200 -0.005 0.000 0.991 68 S CB -0.161 63.037 63.200 -0.003 0.000 0.823 68 S HN 0.482 nan 8.310 nan 0.000 0.469 69 A N 0.901 123.673 122.820 -0.079 0.000 1.969 69 A HA 0.315 4.632 4.320 -0.004 0.000 0.218 69 A C 2.383 179.888 177.584 -0.132 0.000 1.169 69 A CA 1.567 53.550 52.037 -0.091 0.000 0.635 69 A CB -1.103 17.841 19.000 -0.093 0.000 0.810 69 A HN 0.698 nan 8.150 nan 0.000 0.445 70 A N -0.523 122.143 122.820 -0.256 0.000 1.898 70 A HA -0.138 4.179 4.320 -0.004 0.000 0.216 70 A C 2.049 179.458 177.584 -0.291 0.000 1.181 70 A CA 1.577 53.340 52.037 -0.456 0.000 0.620 70 A CB -0.429 17.933 19.000 -1.065 0.000 0.819 70 A HN 0.576 nan 8.150 nan 0.000 0.442 71 E N -0.507 119.621 120.200 -0.119 0.000 2.028 71 E HA -0.173 4.175 4.350 -0.004 0.000 0.191 71 E C 1.857 178.512 176.600 0.091 0.000 0.988 71 E CA 1.267 57.780 56.400 0.189 0.000 0.799 71 E CB -0.182 29.657 29.700 0.232 0.000 0.755 71 E HN 0.491 nan 8.360 nan 0.000 0.447 72 I N 0.996 121.583 120.570 0.029 0.000 2.208 72 I HA -0.267 3.901 4.170 -0.004 0.000 0.245 72 I C 2.583 178.708 176.117 0.013 0.000 1.097 72 I CA 1.925 63.235 61.300 0.016 0.000 1.363 72 I CB -0.426 37.571 38.000 -0.005 0.000 1.051 72 I HN 0.223 nan 8.210 nan 0.000 0.413 73 T N -2.518 112.035 114.554 -0.001 0.000 3.081 73 T HA 0.246 4.593 4.350 -0.004 0.000 0.255 73 T C 1.545 176.259 174.700 0.024 0.000 1.113 73 T CA 0.365 62.466 62.100 0.002 0.000 1.082 73 T CB -0.240 68.618 68.868 -0.017 0.000 0.939 73 T HN 0.515 nan 8.240 nan 0.000 0.506 74 G N 1.449 110.282 108.800 0.054 0.000 2.198 74 G HA2 -0.000 3.957 3.960 -0.004 0.000 0.257 74 G HA3 -0.000 3.957 3.960 -0.004 0.000 0.257 74 G C 0.228 175.188 174.900 0.100 0.000 1.042 74 G CA -0.091 45.065 45.100 0.094 0.000 0.791 74 G HN 1.140 nan 8.290 nan 0.000 0.502 75 A N -0.835 122.024 122.820 0.064 0.000 2.386 75 A HA 0.737 5.055 4.320 -0.004 0.000 0.248 75 A C 1.675 179.364 177.584 0.174 0.000 1.082 75 A CA 0.653 52.716 52.037 0.043 0.000 0.789 75 A CB 0.951 19.911 19.000 -0.067 0.000 1.025 75 A HN 1.644 nan 8.150 nan 0.000 0.490 76 V N -2.073 117.936 119.914 0.159 0.000 3.621 76 V HA 0.625 4.742 4.120 -0.004 0.000 0.263 76 V C 0.604 176.837 176.094 0.232 0.000 1.272 76 V CA 0.932 63.374 62.300 0.238 0.000 1.080 76 V CB -0.861 31.046 31.823 0.141 0.000 0.816 76 V HN 1.652 nan 8.190 nan 0.000 0.451 77 A N 0.013 122.904 122.820 0.118 0.000 2.587 77 A HA 0.868 5.185 4.320 -0.004 0.000 0.293 77 A C -1.262 176.320 177.584 -0.004 0.000 1.087 77 A CA -0.661 51.414 52.037 0.064 0.000 0.692 77 A CB 1.719 20.731 19.000 0.021 0.000 1.291 77 A HN 0.298 nan 8.150 nan 0.000 0.407 78 I N 1.779 122.335 120.570 -0.023 0.000 2.447 78 I HA 0.293 4.461 4.170 -0.004 0.000 0.287 78 I C -0.881 175.183 176.117 -0.088 0.000 1.023 78 I CA -0.509 60.782 61.300 -0.015 0.000 1.083 78 I CB 1.873 39.901 38.000 0.048 0.000 1.245 78 I HN 0.715 nan 8.210 nan 0.000 0.434 79 H N 8.694 127.697 119.070 -0.111 0.000 2.597 79 H HA 0.327 4.880 4.556 -0.004 0.000 0.303 79 H C -2.029 173.232 175.328 -0.111 0.000 1.057 79 H CA -2.269 53.679 56.048 -0.167 0.000 1.261 79 H CB 1.868 31.544 29.762 -0.143 0.000 1.397 79 H HN 0.330 nan 8.280 nan 0.000 0.461 80 P HA 0.074 nan 4.420 nan 0.000 0.245 80 P C 0.886 178.271 177.300 0.142 0.000 1.206 80 P CA 1.045 64.252 63.100 0.178 0.000 0.781 80 P CB 0.785 32.633 31.700 0.246 0.000 0.994 81 G N 0.960 109.893 108.800 0.222 0.000 2.583 81 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.292 81 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.292 81 G C -0.563 174.359 174.900 0.036 0.000 1.203 81 G CA 0.509 45.576 45.100 -0.053 0.000 0.987 81 G HN 0.458 nan 8.290 nan 0.000 0.554 82 Y N -1.061 119.273 120.300 0.057 0.000 2.562 82 Y HA 0.702 5.249 4.550 -0.005 0.000 0.343 82 Y C 0.958 176.870 175.900 0.021 0.000 1.025 82 Y CA -0.457 57.670 58.100 0.044 0.000 1.082 82 Y CB 0.956 39.428 38.460 0.019 0.000 1.264 82 Y HN 2.569 nan 8.280 nan 0.000 0.478 83 G N 1.504 110.452 108.800 0.246 0.000 2.601 83 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.252 83 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.252 83 G C 0.130 175.053 174.900 0.039 0.000 1.294 83 G CA 0.461 45.576 45.100 0.025 0.000 0.912 83 G HN 1.308 nan 8.290 nan 0.000 0.574 84 F N -1.866 118.118 119.950 0.056 0.000 2.784 84 F HA -0.330 4.194 4.527 -0.005 0.000 0.231 84 F C 2.283 178.087 175.800 0.006 0.000 1.467 84 F CA 2.438 60.450 58.000 0.020 0.000 1.913 84 F CB -1.207 37.779 39.000 -0.024 0.000 0.488 84 F HN 0.446 nan 8.300 nan 0.000 0.282 85 L N 0.406 121.736 121.223 0.178 0.000 2.667 85 L HA 0.135 4.472 4.340 -0.004 0.000 0.232 85 L C 1.883 178.902 176.870 0.249 0.000 1.138 85 L CA 0.589 55.452 54.840 0.037 0.000 0.921 85 L CB -0.192 41.565 42.059 -0.504 0.000 1.180 85 L HN 0.517 nan 8.230 nan 0.000 0.487 86 S N 0.387 116.249 115.700 0.269 0.000 2.399 86 S HA -0.232 4.235 4.470 -0.004 0.000 0.231 86 S C 1.455 176.256 174.600 0.335 0.000 1.022 86 S CA 1.430 59.831 58.200 0.335 0.000 0.983 86 S CB -0.234 63.107 63.200 0.236 0.000 0.803 86 S HN 0.731 nan 8.310 nan 0.000 0.480 87 E N 0.493 120.827 120.200 0.225 0.000 2.548 87 E HA 0.203 4.551 4.350 -0.004 0.000 0.206 87 E C 0.022 176.698 176.600 0.126 0.000 1.005 87 E CA -0.576 55.922 56.400 0.163 0.000 0.951 87 E CB -0.116 29.648 29.700 0.107 0.000 1.035 87 E HN 0.288 nan 8.360 nan 0.000 0.470 88 N N 1.518 120.313 118.700 0.159 0.000 2.415 88 N HA 0.104 4.842 4.740 -0.004 0.000 0.250 88 N C 0.625 176.177 175.510 0.071 0.000 1.127 88 N CA 0.343 53.469 53.050 0.127 0.000 0.945 88 N CB 1.395 39.977 38.487 0.158 0.000 1.196 88 N HN 0.310 nan 8.380 nan 0.000 0.499 89 A N 4.396 127.223 122.820 0.011 0.000 1.972 89 A HA -0.160 4.158 4.320 -0.004 0.000 0.219 89 A C 1.874 179.414 177.584 -0.072 0.000 1.169 89 A CA 1.051 53.050 52.037 -0.064 0.000 0.635 89 A CB -0.141 18.837 19.000 -0.038 0.000 0.810 89 A HN 0.662 nan 8.150 nan 0.000 0.446 90 N N -0.902 117.799 118.700 0.002 0.000 2.142 90 N HA -0.124 4.613 4.740 -0.004 0.000 0.186 90 N C 1.481 177.013 175.510 0.036 0.000 1.023 90 N CA 1.474 54.534 53.050 0.017 0.000 0.852 90 N CB -0.602 37.918 38.487 0.054 0.000 0.998 90 N HN 0.631 nan 8.380 nan 0.000 0.424 91 F N 1.704 121.608 119.950 -0.077 0.000 2.075 91 F HA -0.149 4.375 4.527 -0.005 0.000 0.297 91 F C 2.240 177.934 175.800 -0.177 0.000 1.113 91 F CA 1.543 59.505 58.000 -0.064 0.000 1.218 91 F CB -0.148 38.857 39.000 0.008 0.000 0.984 91 F HN 0.030 nan 8.300 nan 0.000 0.472 92 A N -0.125 122.341 122.820 -0.590 0.000 1.940 92 A HA -0.230 4.087 4.320 -0.004 0.000 0.219 92 A C 2.073 179.330 177.584 -0.546 0.000 1.176 92 A CA 1.970 53.345 52.037 -1.105 0.000 0.631 92 A CB -0.928 17.178 19.000 -1.490 0.000 0.814 92 A HN 0.594 nan 8.150 nan 0.000 0.446 93 E N -0.660 119.348 120.200 -0.319 0.000 2.047 93 E HA -0.203 4.144 4.350 -0.004 0.000 0.191 93 E C 2.324 178.837 176.600 -0.144 0.000 0.987 93 E CA 1.281 57.572 56.400 -0.181 0.000 0.799 93 E CB -0.132 29.502 29.700 -0.111 0.000 0.752 93 E HN 0.718 nan 8.360 nan 0.000 0.449 94 Q N -0.102 119.620 119.800 -0.131 0.000 2.124 94 Q HA -0.153 4.185 4.340 -0.004 0.000 0.202 94 Q C 2.280 178.229 176.000 -0.085 0.000 0.977 94 Q CA 1.215 56.975 55.803 -0.073 0.000 0.850 94 Q CB 0.109 28.846 28.738 -0.002 0.000 0.901 94 Q HN 0.188 nan 8.270 nan 0.000 0.429 95 V N 1.142 120.928 119.914 -0.212 0.000 2.261 95 V HA -0.277 3.840 4.120 -0.004 0.000 0.246 95 V C 1.891 177.985 176.094 0.001 0.000 1.047 95 V CA 2.067 64.299 62.300 -0.113 0.000 1.015 95 V CB -0.504 31.162 31.823 -0.261 0.000 0.642 95 V HN 0.364 nan 8.190 nan 0.000 0.446 96 E N -0.091 120.069 120.200 -0.067 0.000 2.038 96 E HA -0.293 4.055 4.350 -0.004 0.000 0.195 96 E C 2.375 178.937 176.600 -0.064 0.000 1.000 96 E CA 1.661 58.030 56.400 -0.052 0.000 0.803 96 E CB -0.280 29.376 29.700 -0.074 0.000 0.750 96 E HN 0.424 nan 8.360 nan 0.000 0.448 97 R N 0.643 121.104 120.500 -0.064 0.000 2.103 97 R HA -0.120 4.218 4.340 -0.004 0.000 0.242 97 R C 1.927 178.185 176.300 -0.069 0.000 1.142 97 R CA 1.758 57.823 56.100 -0.058 0.000 0.960 97 R CB -0.103 30.172 30.300 -0.043 0.000 0.858 97 R HN -0.019 nan 8.270 nan 0.000 0.439 98 S N -0.950 114.721 115.700 -0.049 0.000 2.607 98 S HA 0.137 4.604 4.470 -0.004 0.000 0.224 98 S C 0.998 175.359 174.600 -0.397 0.000 0.969 98 S CA 0.683 58.833 58.200 -0.083 0.000 0.927 98 S CB 0.662 63.958 63.200 0.160 0.000 0.772 98 S HN 0.738 nan 8.310 nan 0.000 0.533 99 G N 0.790 109.395 108.800 -0.324 0.000 2.143 99 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.249 99 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.249 99 G C -0.101 174.506 174.900 -0.489 0.000 0.981 99 G CA -0.224 44.631 45.100 -0.408 0.000 0.665 99 G HN 0.431 nan 8.290 nan 0.000 0.528 100 F N 0.051 119.987 119.950 -0.024 0.000 2.432 100 F HA 0.721 5.245 4.527 -0.005 0.000 0.329 100 F C 1.035 176.828 175.800 -0.011 0.000 1.076 100 F CA -1.500 56.491 58.000 -0.015 0.000 1.018 100 F CB 0.960 39.952 39.000 -0.014 0.000 1.201 100 F HN -0.057 nan 8.300 nan 0.000 0.489 101 I N 2.239 122.922 120.570 0.188 0.000 2.441 101 I HA 0.090 4.257 4.170 -0.004 0.000 0.287 101 I C -0.605 175.575 176.117 0.104 0.000 1.049 101 I CA -0.255 61.107 61.300 0.104 0.000 1.381 101 I CB 0.624 38.657 38.000 0.056 0.000 1.409 101 I HN 0.446 nan 8.210 nan 0.000 0.523 102 F N 7.592 127.505 119.950 -0.063 0.000 2.371 102 F HA 0.443 4.967 4.527 -0.004 0.000 0.363 102 F C 0.318 176.050 175.800 -0.114 0.000 1.122 102 F CA -0.613 57.324 58.000 -0.105 0.000 1.129 102 F CB 0.480 39.396 39.000 -0.141 0.000 1.173 102 F HN 0.271 nan 8.300 nan 0.000 0.489 103 I N 7.454 127.643 120.570 -0.634 0.000 2.472 103 I HA 0.320 4.487 4.170 -0.004 0.000 0.305 103 I C 0.729 176.384 176.117 -0.769 0.000 1.196 103 I CA 0.520 61.457 61.300 -0.604 0.000 1.613 103 I CB -1.099 36.530 38.000 -0.618 0.000 1.501 103 I HN 0.800 nan 8.210 nan 0.000 0.754 104 G N 6.512 115.058 108.800 -0.423 0.000 2.335 104 G HA2 0.348 4.305 3.960 -0.004 0.000 0.291 104 G HA3 0.348 4.305 3.960 -0.004 0.000 0.291 104 G C -3.265 171.626 174.900 -0.014 0.000 1.261 104 G CA -0.640 44.354 45.100 -0.176 0.000 0.871 104 G HN 0.147 nan 8.290 nan 0.000 0.491 105 P HA 0.352 nan 4.420 nan 0.000 0.282 105 P C -0.469 176.812 177.300 -0.032 0.000 1.287 105 P CA -0.467 62.513 63.100 -0.200 0.000 0.792 105 P CB 0.624 32.083 31.700 -0.402 0.000 1.163 106 K N -0.244 120.104 120.400 -0.087 0.000 2.380 106 K HA 0.177 4.494 4.320 -0.004 0.000 0.267 106 K C 1.519 178.073 176.600 -0.078 0.000 0.990 106 K CA 0.070 56.319 56.287 -0.063 0.000 0.946 106 K CB 0.042 32.508 32.500 -0.058 0.000 0.937 106 K HN 0.390 nan 8.250 nan 0.000 0.491 107 A N 2.858 125.605 122.820 -0.122 0.000 1.883 107 A HA -0.256 4.061 4.320 -0.004 0.000 0.217 107 A C 2.027 179.566 177.584 -0.075 0.000 1.186 107 A CA 2.095 54.044 52.037 -0.146 0.000 0.624 107 A CB -0.649 18.252 19.000 -0.166 0.000 0.822 107 A HN 0.953 nan 8.150 nan 0.000 0.444 108 E N -0.876 119.292 120.200 -0.053 0.000 2.153 108 E HA -0.168 4.180 4.350 -0.004 0.000 0.194 108 E C 1.671 178.267 176.600 -0.007 0.000 0.988 108 E CA 1.641 58.024 56.400 -0.028 0.000 0.811 108 E CB -0.803 28.883 29.700 -0.024 0.000 0.746 108 E HN 0.469 nan 8.360 nan 0.000 0.466 109 T N 1.427 115.981 114.554 -0.000 0.000 2.812 109 T HA -0.023 4.324 4.350 -0.004 0.000 0.264 109 T C 1.950 176.685 174.700 0.059 0.000 1.042 109 T CA 1.184 63.309 62.100 0.042 0.000 1.140 109 T CB -0.185 68.711 68.868 0.047 0.000 0.870 109 T HN 0.152 nan 8.240 nan 0.000 0.445 110 I N 0.632 121.223 120.570 0.036 0.000 2.179 110 I HA -0.168 4.000 4.170 -0.004 0.000 0.242 110 I C 2.878 179.009 176.117 0.023 0.000 1.088 110 I CA 1.300 62.627 61.300 0.044 0.000 1.357 110 I CB -0.322 37.690 38.000 0.021 0.000 1.051 110 I HN 0.090 nan 8.210 nan 0.000 0.409 111 R N 0.321 120.822 120.500 0.003 0.000 2.083 111 R HA -0.218 4.119 4.340 -0.004 0.000 0.237 111 R C 2.343 178.644 176.300 0.003 0.000 1.137 111 R CA 1.695 57.794 56.100 -0.001 0.000 0.951 111 R CB -0.490 29.804 30.300 -0.010 0.000 0.851 111 R HN 0.241 nan 8.270 nan 0.000 0.434 112 L N 0.319 121.547 121.223 0.008 0.000 1.994 112 L HA -0.171 4.166 4.340 -0.004 0.000 0.208 112 L C 1.958 178.834 176.870 0.011 0.000 1.071 112 L CA 1.850 56.695 54.840 0.008 0.000 0.745 112 L CB -0.234 41.834 42.059 0.015 0.000 0.892 112 L HN 0.137 nan 8.230 nan 0.000 0.431 113 M N -0.583 119.033 119.600 0.026 0.000 2.419 113 M HA 0.103 4.580 4.480 -0.004 0.000 0.264 113 M C 2.167 178.476 176.300 0.015 0.000 1.082 113 M CA 1.099 56.417 55.300 0.030 0.000 1.119 113 M CB -1.992 30.626 32.600 0.031 0.000 1.398 113 M HN 0.423 nan 8.290 nan 0.000 0.453 114 G N -0.280 108.522 108.800 0.005 0.000 2.511 114 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.217 114 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.217 114 G C 0.077 174.954 174.900 -0.038 0.000 1.133 114 G CA 0.108 45.199 45.100 -0.017 0.000 0.792 114 G HN 0.430 nan 8.290 nan 0.000 0.539 115 D N -0.120 120.264 120.400 -0.026 0.000 2.428 115 D HA 0.288 4.925 4.640 -0.004 0.000 0.221 115 D C 1.567 177.838 176.300 -0.048 0.000 1.123 115 D CA -0.504 53.474 54.000 -0.037 0.000 0.869 115 D CB 0.671 41.455 40.800 -0.026 0.000 1.032 115 D HN -0.173 nan 8.370 nan 0.000 0.506 116 K N 2.427 122.792 120.400 -0.060 0.000 2.152 116 K HA -0.091 4.227 4.320 -0.004 0.000 0.206 116 K C 1.667 178.102 176.600 -0.274 0.000 1.048 116 K CA 0.681 56.911 56.287 -0.094 0.000 0.933 116 K CB -0.429 32.078 32.500 0.012 0.000 0.721 116 K HN 0.334 nan 8.250 nan 0.000 0.447 117 V N 1.432 121.150 119.914 -0.327 0.000 2.307 117 V HA -0.192 3.925 4.120 -0.004 0.000 0.245 117 V C 2.299 178.284 176.094 -0.182 0.000 1.045 117 V CA 1.854 63.934 62.300 -0.366 0.000 1.024 117 V CB -0.447 31.236 31.823 -0.232 0.000 0.651 117 V HN 0.254 nan 8.190 nan 0.000 0.449 118 S N 0.204 115.841 115.700 -0.105 0.000 2.382 118 S HA -0.137 4.330 4.470 -0.004 0.000 0.228 118 S C 2.189 176.757 174.600 -0.053 0.000 1.027 118 S CA 1.325 59.488 58.200 -0.063 0.000 0.991 118 S CB -0.459 62.718 63.200 -0.039 0.000 0.823 118 S HN 0.637 nan 8.310 nan 0.000 0.469 119 A N 1.432 124.229 122.820 -0.038 0.000 1.902 119 A HA -0.034 4.283 4.320 -0.004 0.000 0.217 119 A C 2.064 179.631 177.584 -0.029 0.000 1.181 119 A CA 1.175 53.212 52.037 0.001 0.000 0.623 119 A CB -0.672 18.381 19.000 0.088 0.000 0.818 119 A HN 0.476 nan 8.150 nan 0.000 0.443 120 I N -0.253 120.315 120.570 -0.003 0.000 2.252 120 I HA -0.255 3.912 4.170 -0.004 0.000 0.245 120 I C 2.956 179.031 176.117 -0.070 0.000 1.102 120 I CA 1.031 62.329 61.300 -0.003 0.000 1.385 120 I CB -0.303 37.703 38.000 0.011 0.000 1.064 120 I HN 0.341 nan 8.210 nan 0.000 0.414 121 A N 0.689 123.467 122.820 -0.070 0.000 1.933 121 A HA -0.176 4.141 4.320 -0.004 0.000 0.218 121 A C 2.520 180.065 177.584 -0.065 0.000 1.175 121 A CA 1.914 53.917 52.037 -0.057 0.000 0.628 121 A CB -0.831 18.139 19.000 -0.049 0.000 0.814 121 A HN 0.436 nan 8.150 nan 0.000 0.444 122 A N -1.022 121.752 122.820 -0.077 0.000 1.930 122 A HA -0.066 4.252 4.320 -0.004 0.000 0.217 122 A C 2.165 179.677 177.584 -0.120 0.000 1.175 122 A CA 1.854 53.844 52.037 -0.078 0.000 0.627 122 A CB -0.425 18.539 19.000 -0.059 0.000 0.815 122 A HN 0.425 nan 8.150 nan 0.000 0.443 123 M N -0.483 118.990 119.600 -0.212 0.000 2.099 123 M HA -0.063 4.414 4.480 -0.004 0.000 0.262 123 M C 2.067 178.255 176.300 -0.187 0.000 1.067 123 M CA 1.665 56.778 55.300 -0.312 0.000 1.124 123 M CB -1.201 30.949 32.600 -0.749 0.000 1.353 123 M HN 0.464 nan 8.290 nan 0.000 0.410 124 K N 0.477 120.805 120.400 -0.120 0.000 2.063 124 K HA -0.197 4.120 4.320 -0.004 0.000 0.208 124 K C 2.138 178.709 176.600 -0.049 0.000 1.048 124 K CA 1.462 57.718 56.287 -0.051 0.000 0.928 124 K CB -0.031 32.459 32.500 -0.016 0.000 0.713 124 K HN 0.162 nan 8.250 nan 0.000 0.442 125 K N -0.151 120.216 120.400 -0.055 0.000 2.097 125 K HA -0.109 4.208 4.320 -0.004 0.000 0.206 125 K C 1.739 178.306 176.600 -0.054 0.000 1.049 125 K CA 1.265 57.525 56.287 -0.045 0.000 0.933 125 K CB -0.067 32.409 32.500 -0.040 0.000 0.717 125 K HN 0.193 nan 8.250 nan 0.000 0.442 126 A N -0.177 122.597 122.820 -0.076 0.000 2.119 126 A HA 0.138 4.456 4.320 -0.004 0.000 0.216 126 A C 1.403 178.924 177.584 -0.104 0.000 1.152 126 A CA 1.143 53.127 52.037 -0.088 0.000 0.708 126 A CB -0.225 18.713 19.000 -0.104 0.000 0.805 126 A HN 0.557 nan 8.150 nan 0.000 0.460 127 G N -2.058 106.683 108.800 -0.098 0.000 2.163 127 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.213 127 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.213 127 G C 0.070 174.898 174.900 -0.120 0.000 0.991 127 G CA -0.037 45.003 45.100 -0.100 0.000 0.653 127 G HN 0.709 nan 8.290 nan 0.000 0.518 128 V N 3.430 123.268 119.914 -0.127 0.000 2.455 128 V HA 0.389 4.507 4.120 -0.004 0.000 0.273 128 V C -1.124 174.996 176.094 0.045 0.000 1.045 128 V CA -1.125 61.122 62.300 -0.089 0.000 0.976 128 V CB 1.183 32.896 31.823 -0.182 0.000 0.993 128 V HN 0.272 nan 8.190 nan 0.000 0.475 129 P HA 0.167 nan 4.420 nan 0.000 0.267 129 P C -0.589 176.921 177.300 0.350 0.000 1.205 129 P CA -0.060 63.162 63.100 0.204 0.000 0.765 129 P CB 0.634 32.434 31.700 0.167 0.000 0.828 130 C N 2.584 122.078 119.300 0.324 0.000 2.595 130 C HA 0.404 4.862 4.460 -0.004 0.000 0.338 130 C C 0.435 175.684 174.990 0.433 0.000 1.219 130 C CA -0.623 58.628 59.018 0.388 0.000 1.811 130 C CB 2.000 29.898 27.740 0.263 0.000 2.313 130 C HN 0.371 nan 8.230 nan 0.000 0.499 131 V N 3.421 123.556 119.914 0.368 0.000 2.572 131 V HA 0.160 4.277 4.120 -0.004 0.000 0.291 131 V C -2.024 174.158 176.094 0.147 0.000 1.039 131 V CA -0.675 61.748 62.300 0.205 0.000 1.055 131 V CB 0.059 31.947 31.823 0.109 0.000 0.969 131 V HN 0.770 nan 8.190 nan 0.000 0.482 132 P HA 0.405 nan 4.420 nan 0.000 0.267 132 P C 0.266 177.602 177.300 0.059 0.000 1.205 132 P CA 0.518 63.661 63.100 0.071 0.000 0.765 132 P CB 0.750 32.473 31.700 0.038 0.000 0.828 133 G N 0.516 109.363 108.800 0.077 0.000 2.731 133 G HA2 0.334 4.292 3.960 -0.004 0.000 0.309 133 G HA3 0.334 4.292 3.960 -0.004 0.000 0.309 133 G C 0.760 175.709 174.900 0.081 0.000 1.273 133 G CA -0.009 45.145 45.100 0.090 0.000 0.798 133 G HN 0.317 nan 8.290 nan 0.000 0.509 134 S N -0.537 115.228 115.700 0.108 0.000 2.419 134 S HA -0.023 4.445 4.470 -0.004 0.000 0.233 134 S C 0.677 175.319 174.600 0.069 0.000 1.016 134 S CA 1.590 59.841 58.200 0.085 0.000 0.974 134 S CB -0.266 62.999 63.200 0.109 0.000 0.786 134 S HN 0.679 nan 8.310 nan 0.000 0.492 135 D N 1.683 122.126 120.400 0.071 0.000 2.689 135 D HA -0.046 4.591 4.640 -0.004 0.000 0.237 135 D C 0.386 176.694 176.300 0.012 0.000 1.148 135 D CA 1.476 55.494 54.000 0.029 0.000 0.656 135 D CB -1.649 39.169 40.800 0.029 0.000 1.050 135 D HN 0.946 nan 8.370 nan 0.000 0.426 136 G N -0.932 107.876 108.800 0.014 0.000 2.352 136 G HA2 0.303 4.260 3.960 -0.004 0.000 0.302 136 G HA3 0.303 4.260 3.960 -0.004 0.000 0.302 136 G C -3.201 171.733 174.900 0.057 0.000 1.370 136 G CA -0.815 44.293 45.100 0.013 0.000 0.918 136 G HN -0.014 nan 8.290 nan 0.000 0.610 137 P HA 0.425 nan 4.420 nan 0.000 0.274 137 P C -0.060 177.287 177.300 0.077 0.000 1.231 137 P CA -0.244 62.907 63.100 0.085 0.000 0.790 137 P CB 0.934 32.671 31.700 0.061 0.000 0.951 138 L N 1.467 122.741 121.223 0.086 0.000 2.326 138 L HA 0.435 4.772 4.340 -0.004 0.000 0.278 138 L C 1.518 178.417 176.870 0.048 0.000 1.092 138 L CA -0.294 54.583 54.840 0.061 0.000 0.810 138 L CB 0.686 42.779 42.059 0.055 0.000 1.153 138 L HN 0.489 nan 8.230 nan 0.000 0.439 139 G N 0.748 109.570 108.800 0.037 0.000 2.510 139 G HA2 0.123 4.080 3.960 -0.004 0.000 0.280 139 G HA3 0.123 4.080 3.960 -0.004 0.000 0.280 139 G C 0.136 175.053 174.900 0.028 0.000 1.386 139 G CA -0.325 44.794 45.100 0.031 0.000 1.047 139 G HN 0.674 nan 8.290 nan 0.000 0.527 140 D N -0.849 119.566 120.400 0.024 0.000 2.354 140 D HA 0.015 4.652 4.640 -0.004 0.000 0.209 140 D C 0.214 176.526 176.300 0.020 0.000 1.015 140 D CA 0.114 54.127 54.000 0.022 0.000 0.867 140 D CB 0.341 41.152 40.800 0.019 0.000 0.933 140 D HN 0.257 nan 8.370 nan 0.000 0.520 141 D N 1.437 121.849 120.400 0.020 0.000 2.348 141 D HA -0.040 4.598 4.640 -0.004 0.000 0.259 141 D C 1.303 177.615 176.300 0.021 0.000 1.296 141 D CA -0.126 53.885 54.000 0.019 0.000 0.931 141 D CB 0.691 41.501 40.800 0.018 0.000 1.067 141 D HN -0.190 nan 8.370 nan 0.000 0.503 142 M N 2.445 122.058 119.600 0.021 0.000 2.374 142 M HA -0.103 4.375 4.480 -0.004 0.000 0.264 142 M C 1.087 177.403 176.300 0.027 0.000 1.067 142 M CA 0.806 56.121 55.300 0.025 0.000 1.103 142 M CB -0.343 32.272 32.600 0.024 0.000 1.402 142 M HN 0.410 nan 8.290 nan 0.000 0.444 143 D N 0.296 120.710 120.400 0.023 0.000 2.117 143 D HA -0.119 4.519 4.640 -0.004 0.000 0.198 143 D C 1.928 178.241 176.300 0.022 0.000 0.982 143 D CA 1.056 55.069 54.000 0.023 0.000 0.828 143 D CB -0.046 40.766 40.800 0.019 0.000 0.967 143 D HN 0.391 nan 8.370 nan 0.000 0.464 144 K N 0.545 120.957 120.400 0.020 0.000 2.057 144 K HA -0.054 4.263 4.320 -0.004 0.000 0.206 144 K C 1.836 178.446 176.600 0.017 0.000 1.050 144 K CA 0.641 56.939 56.287 0.018 0.000 0.935 144 K CB 0.077 32.588 32.500 0.018 0.000 0.715 144 K HN 0.008 nan 8.250 nan 0.000 0.439 145 N N 0.883 119.596 118.700 0.021 0.000 2.188 145 N HA -0.108 4.630 4.740 -0.004 0.000 0.184 145 N C 1.677 177.198 175.510 0.019 0.000 1.018 145 N CA 1.021 54.083 53.050 0.019 0.000 0.858 145 N CB -0.083 38.419 38.487 0.026 0.000 0.989 145 N HN 0.167 nan 8.380 nan 0.000 0.426 146 R N 0.596 121.118 120.500 0.036 0.000 2.092 146 R HA 0.072 4.410 4.340 -0.004 0.000 0.231 146 R C 2.117 178.434 176.300 0.027 0.000 1.119 146 R CA 1.099 57.233 56.100 0.057 0.000 0.970 146 R CB -0.182 30.160 30.300 0.070 0.000 0.864 146 R HN 0.174 nan 8.270 nan 0.000 0.440 147 A N 1.057 123.886 122.820 0.016 0.000 1.898 147 A HA -0.133 4.185 4.320 -0.004 0.000 0.216 147 A C 2.083 179.659 177.584 -0.014 0.000 1.181 147 A CA 1.145 53.186 52.037 0.006 0.000 0.620 147 A CB -0.402 18.605 19.000 0.011 0.000 0.819 147 A HN 0.178 nan 8.150 nan 0.000 0.442 148 I N -0.235 120.323 120.570 -0.020 0.000 2.179 148 I HA -0.269 3.899 4.170 -0.004 0.000 0.242 148 I C 2.968 179.032 176.117 -0.089 0.000 1.088 148 I CA 1.076 62.356 61.300 -0.034 0.000 1.357 148 I CB -0.349 37.642 38.000 -0.015 0.000 1.051 148 I HN 0.345 nan 8.210 nan 0.000 0.409 149 A N 0.513 123.246 122.820 -0.145 0.000 1.933 149 A HA -0.255 4.062 4.320 -0.004 0.000 0.218 149 A C 2.410 179.765 177.584 -0.381 0.000 1.175 149 A CA 1.799 53.618 52.037 -0.363 0.000 0.628 149 A CB -0.507 18.209 19.000 -0.473 0.000 0.814 149 A HN 0.343 nan 8.150 nan 0.000 0.444 150 K N -0.740 119.563 120.400 -0.162 0.000 2.057 150 K HA -0.138 4.179 4.320 -0.004 0.000 0.206 150 K C 2.384 178.952 176.600 -0.054 0.000 1.050 150 K CA 1.020 57.271 56.287 -0.059 0.000 0.935 150 K CB -0.193 32.316 32.500 0.016 0.000 0.715 150 K HN 0.342 nan 8.250 nan 0.000 0.439 151 R N 1.214 121.684 120.500 -0.051 0.000 2.081 151 R HA -0.091 4.247 4.340 -0.004 0.000 0.235 151 R C 2.157 178.432 176.300 -0.040 0.000 1.131 151 R CA 1.351 57.432 56.100 -0.030 0.000 0.960 151 R CB -0.469 29.820 30.300 -0.018 0.000 0.856 151 R HN 0.266 nan 8.270 nan 0.000 0.436 152 I N -0.091 120.435 120.570 -0.073 0.000 2.202 152 I HA -0.088 4.079 4.170 -0.004 0.000 0.242 152 I C 0.887 176.958 176.117 -0.077 0.000 1.091 152 I CA 1.232 62.488 61.300 -0.073 0.000 1.368 152 I CB -0.349 37.591 38.000 -0.099 0.000 1.058 152 I HN 0.463 nan 8.210 nan 0.000 0.410 153 G N 0.039 108.765 108.800 -0.125 0.000 3.322 153 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.686 153 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.686 153 G C -0.622 174.235 174.900 -0.072 0.000 1.015 153 G CA -0.930 44.128 45.100 -0.069 0.000 0.826 153 G HN 0.113 nan 8.290 nan 0.000 0.538 154 Y N 2.675 122.984 120.300 0.015 0.000 2.550 154 Y HA 0.367 4.914 4.550 -0.005 0.000 0.343 154 Y C -0.398 175.520 175.900 0.029 0.000 1.245 154 Y CA -0.139 57.971 58.100 0.017 0.000 1.462 154 Y CB 0.476 38.938 38.460 0.004 0.000 1.340 154 Y HN 0.566 nan 8.280 nan 0.000 0.604 155 P HA 0.200 nan 4.420 nan 0.000 0.274 155 P C -0.961 176.449 177.300 0.183 0.000 1.231 155 P CA -0.259 62.990 63.100 0.250 0.000 0.790 155 P CB 1.299 33.098 31.700 0.165 0.000 0.951 156 V N 0.126 120.124 119.914 0.141 0.000 3.113 156 V HA 0.703 4.820 4.120 -0.004 0.000 0.316 156 V C -0.502 175.619 176.094 0.046 0.000 1.125 156 V CA -1.162 61.167 62.300 0.049 0.000 1.026 156 V CB 2.053 33.817 31.823 -0.098 0.000 1.080 156 V HN 0.553 nan 8.190 nan 0.000 0.444 157 I N 1.883 122.475 120.570 0.037 0.000 2.499 157 I HA 0.529 4.697 4.170 -0.004 0.000 0.288 157 I C -1.220 174.851 176.117 -0.077 0.000 1.048 157 I CA -0.879 60.422 61.300 0.001 0.000 1.062 157 I CB 1.640 39.712 38.000 0.121 0.000 1.238 157 I HN 0.584 nan 8.210 nan 0.000 0.426 158 I N 7.368 127.884 120.570 -0.090 0.000 2.342 158 I HA 0.365 4.533 4.170 -0.004 0.000 0.291 158 I C -0.191 175.810 176.117 -0.194 0.000 1.010 158 I CA -0.328 60.895 61.300 -0.129 0.000 1.308 158 I CB 0.728 38.689 38.000 -0.064 0.000 1.400 158 I HN 0.526 nan 8.210 nan 0.000 0.488 159 K N 4.359 124.531 120.400 -0.381 0.000 2.422 159 K HA 0.746 5.064 4.320 -0.004 0.000 0.251 159 K C -0.672 175.744 176.600 -0.306 0.000 0.933 159 K CA -0.768 55.254 56.287 -0.442 0.000 0.798 159 K CB 2.647 34.665 32.500 -0.804 0.000 1.238 159 K HN 0.664 nan 8.250 nan 0.000 0.428 160 A N 1.162 123.952 122.820 -0.051 0.000 2.366 160 A HA 0.135 4.452 4.320 -0.004 0.000 0.272 160 A C 1.150 178.817 177.584 0.137 0.000 1.135 160 A CA -0.210 51.886 52.037 0.098 0.000 0.804 160 A CB 0.996 20.141 19.000 0.242 0.000 1.064 160 A HN 0.777 nan 8.150 nan 0.000 0.499 161 S N 2.100 117.924 115.700 0.206 0.000 2.419 161 S HA -0.068 4.400 4.470 -0.004 0.000 0.233 161 S C 1.648 176.229 174.600 -0.033 0.000 1.016 161 S CA 1.849 60.142 58.200 0.154 0.000 0.974 161 S CB -0.214 63.050 63.200 0.107 0.000 0.786 161 S HN 1.053 nan 8.310 nan 0.000 0.492 162 G N -0.080 108.631 108.800 -0.147 0.000 3.042 162 G HA2 0.442 4.400 3.960 -0.004 0.000 0.212 162 G HA3 0.442 4.400 3.960 -0.004 0.000 0.212 162 G C 0.555 174.777 174.900 -1.128 0.000 1.166 162 G CA 0.226 45.076 45.100 -0.417 0.000 0.767 162 G HN 0.578 nan 8.290 nan 0.000 0.546 163 G N -0.880 107.388 108.800 -0.886 0.000 2.508 163 G HA2 0.619 4.576 3.960 -0.004 0.000 0.278 163 G HA3 0.619 4.576 3.960 -0.004 0.000 0.278 163 G C 0.087 174.767 174.900 -0.368 0.000 1.389 163 G CA -0.028 44.598 45.100 -0.790 0.000 1.050 163 G HN 1.051 nan 8.290 nan 0.000 0.522 164 G N -3.597 105.085 108.800 -0.197 0.000 2.358 164 G HA2 0.592 4.549 3.960 -0.004 0.000 0.303 164 G HA3 0.592 4.549 3.960 -0.004 0.000 0.303 164 G C 0.359 175.195 174.900 -0.106 0.000 1.537 164 G CA 0.513 45.534 45.100 -0.132 0.000 0.928 164 G HN 2.247 nan 8.290 nan 0.000 0.656 165 G N 0.208 108.942 108.800 -0.110 0.000 2.602 165 G HA2 0.169 4.126 3.960 -0.004 0.000 0.310 165 G HA3 0.169 4.126 3.960 -0.004 0.000 0.310 165 G C 1.400 176.178 174.900 -0.203 0.000 1.183 165 G CA 1.625 46.658 45.100 -0.112 0.000 0.979 165 G HN 2.342 nan 8.290 nan 0.000 0.545 166 G N 0.361 109.007 108.800 -0.258 0.000 3.434 166 G HA2 0.522 4.479 3.960 -0.004 0.000 0.258 166 G HA3 0.522 4.479 3.960 -0.004 0.000 0.258 166 G C 0.563 175.184 174.900 -0.466 0.000 1.128 166 G CA 0.575 45.247 45.100 -0.713 0.000 0.792 166 G HN 0.694 nan 8.290 nan 0.000 0.539 167 R N -0.845 119.560 120.500 -0.158 0.000 2.670 167 R HA 0.576 4.914 4.340 -0.004 0.000 0.289 167 R C 0.468 176.832 176.300 0.108 0.000 0.965 167 R CA -0.172 55.943 56.100 0.025 0.000 0.899 167 R CB 1.986 32.387 30.300 0.168 0.000 1.173 167 R HN 0.187 nan 8.270 nan 0.000 0.456 168 G N 2.431 111.332 108.800 0.169 0.000 2.303 168 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.260 168 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.260 168 G C -0.240 174.697 174.900 0.062 0.000 1.106 168 G CA 0.389 45.621 45.100 0.219 0.000 0.900 168 G HN 0.561 nan 8.290 nan 0.000 0.495 169 M N -1.937 117.671 119.600 0.013 0.000 2.520 169 M HA 0.873 5.351 4.480 -0.004 0.000 0.283 169 M C -1.017 175.273 176.300 -0.016 0.000 1.237 169 M CA -1.308 53.975 55.300 -0.028 0.000 0.885 169 M CB 2.288 34.861 32.600 -0.045 0.000 1.727 169 M HN 0.216 nan 8.290 nan 0.000 0.468 170 R N 1.900 122.378 120.500 -0.036 0.000 2.508 170 R HA 0.623 4.960 4.340 -0.004 0.000 0.283 170 R C -2.057 174.197 176.300 -0.078 0.000 1.120 170 R CA -0.558 55.515 56.100 -0.044 0.000 0.958 170 R CB 2.415 32.696 30.300 -0.032 0.000 1.215 170 R HN 0.759 nan 8.270 nan 0.000 0.427 171 V N 4.654 124.484 119.914 -0.139 0.000 2.555 171 V HA 0.262 4.379 4.120 -0.004 0.000 0.286 171 V C -0.063 175.943 176.094 -0.147 0.000 1.044 171 V CA -0.326 61.821 62.300 -0.256 0.000 1.026 171 V CB 1.366 32.867 31.823 -0.537 0.000 0.981 171 V HN 0.440 nan 8.190 nan 0.000 0.480 172 V N 6.240 126.109 119.914 -0.075 0.000 2.444 172 V HA 0.443 4.560 4.120 -0.004 0.000 0.294 172 V C 0.685 176.828 176.094 0.081 0.000 1.022 172 V CA -0.634 61.680 62.300 0.023 0.000 0.850 172 V CB 1.513 33.413 31.823 0.128 0.000 0.992 172 V HN 0.827 nan 8.190 nan 0.000 0.426 173 R N 2.536 123.010 120.500 -0.042 0.000 2.308 173 R HA 0.455 4.793 4.340 -0.004 0.000 0.202 173 R C 0.750 176.808 176.300 -0.404 0.000 0.898 173 R CA 0.532 56.579 56.100 -0.089 0.000 1.046 173 R CB 1.057 31.300 30.300 -0.095 0.000 1.026 173 R HN 0.827 nan 8.270 nan 0.000 0.512 174 G N -0.612 107.793 108.800 -0.658 0.000 2.576 174 G HA2 0.054 4.011 3.960 -0.004 0.000 0.290 174 G HA3 0.054 4.011 3.960 -0.004 0.000 0.290 174 G C -0.837 173.652 174.900 -0.685 0.000 1.442 174 G CA -0.611 43.854 45.100 -1.057 0.000 0.792 174 G HN -0.212 nan 8.290 nan 0.000 0.491 175 D N 0.181 120.290 120.400 -0.486 0.000 2.190 175 D HA -0.145 4.492 4.640 -0.004 0.000 0.200 175 D C 2.657 178.921 176.300 -0.060 0.000 0.992 175 D CA 1.754 55.703 54.000 -0.085 0.000 0.854 175 D CB -0.127 40.666 40.800 -0.011 0.000 0.936 175 D HN 0.519 nan 8.370 nan 0.000 0.462 176 A N 0.563 123.322 122.820 -0.101 0.000 1.940 176 A HA -0.198 4.119 4.320 -0.004 0.000 0.219 176 A C 1.961 179.516 177.584 -0.048 0.000 1.176 176 A CA 1.545 53.543 52.037 -0.065 0.000 0.631 176 A CB -0.284 18.671 19.000 -0.075 0.000 0.814 176 A HN 0.103 nan 8.150 nan 0.000 0.446 177 E N -1.111 119.053 120.200 -0.060 0.000 2.447 177 E HA 0.131 4.478 4.350 -0.004 0.000 0.195 177 E C 1.585 178.183 176.600 -0.003 0.000 1.028 177 E CA -0.075 56.303 56.400 -0.037 0.000 0.876 177 E CB -0.116 29.552 29.700 -0.053 0.000 0.885 177 E HN 0.452 nan 8.360 nan 0.000 0.500 178 L N 1.055 122.293 121.223 0.026 0.000 1.971 178 L HA -0.264 4.073 4.340 -0.004 0.000 0.215 178 L C 2.108 179.001 176.870 0.038 0.000 1.072 178 L CA 2.326 57.206 54.840 0.067 0.000 0.758 178 L CB -0.877 41.261 42.059 0.131 0.000 0.889 178 L HN 0.176 nan 8.230 nan 0.000 0.433 179 A N -1.549 121.287 122.820 0.028 0.000 1.883 179 A HA -0.310 4.008 4.320 -0.004 0.000 0.217 179 A C 2.312 179.903 177.584 0.011 0.000 1.186 179 A CA 2.087 54.136 52.037 0.019 0.000 0.624 179 A CB -0.788 18.221 19.000 0.015 0.000 0.822 179 A HN 0.664 nan 8.150 nan 0.000 0.444 180 Q N -0.474 119.329 119.800 0.005 0.000 2.046 180 Q HA -0.133 4.204 4.340 -0.004 0.000 0.200 180 Q C 2.400 178.399 176.000 -0.002 0.000 0.975 180 Q CA 1.752 57.555 55.803 -0.001 0.000 0.836 180 Q CB -0.113 28.620 28.738 -0.007 0.000 0.896 180 Q HN 0.661 nan 8.270 nan 0.000 0.428 181 S N 0.669 116.368 115.700 -0.001 0.000 2.368 181 S HA -0.144 4.323 4.470 -0.004 0.000 0.225 181 S C 1.881 176.481 174.600 -0.001 0.000 1.030 181 S CA 1.064 59.261 58.200 -0.005 0.000 0.999 181 S CB -0.215 62.982 63.200 -0.004 0.000 0.844 181 S HN 0.341 nan 8.310 nan 0.000 0.459 182 I N 0.849 121.423 120.570 0.007 0.000 2.179 182 I HA -0.175 3.993 4.170 -0.004 0.000 0.242 182 I C 2.713 178.836 176.117 0.010 0.000 1.088 182 I CA 1.150 62.455 61.300 0.009 0.000 1.357 182 I CB -0.423 37.587 38.000 0.016 0.000 1.051 182 I HN 0.288 nan 8.210 nan 0.000 0.409 183 S N 0.552 116.258 115.700 0.009 0.000 2.368 183 S HA -0.202 4.265 4.470 -0.004 0.000 0.225 183 S C 2.138 176.741 174.600 0.004 0.000 1.030 183 S CA 1.499 59.704 58.200 0.008 0.000 0.999 183 S CB -0.166 63.038 63.200 0.006 0.000 0.844 183 S HN 0.262 nan 8.310 nan 0.000 0.459 184 M N 0.444 120.044 119.600 -0.000 0.000 2.159 184 M HA -0.086 4.391 4.480 -0.004 0.000 0.263 184 M C 2.245 178.544 176.300 -0.003 0.000 1.063 184 M CA 1.678 56.975 55.300 -0.005 0.000 1.110 184 M CB -0.691 31.904 32.600 -0.008 0.000 1.374 184 M HN 0.334 nan 8.290 nan 0.000 0.411 185 T N -0.173 114.382 114.554 0.002 0.000 2.777 185 T HA -0.086 4.261 4.350 -0.004 0.000 0.266 185 T C 1.843 176.559 174.700 0.027 0.000 1.040 185 T CA 0.974 63.081 62.100 0.012 0.000 1.141 185 T CB -0.236 68.634 68.868 0.003 0.000 0.868 185 T HN 0.357 nan 8.240 nan 0.000 0.444 186 R N 0.921 121.436 120.500 0.025 0.000 2.080 186 R HA -0.029 4.308 4.340 -0.004 0.000 0.236 186 R C 2.865 179.177 176.300 0.021 0.000 1.137 186 R CA 1.471 57.591 56.100 0.034 0.000 0.943 186 R CB -0.594 29.724 30.300 0.029 0.000 0.846 186 R HN 0.392 nan 8.270 nan 0.000 0.431 187 A N 1.177 123.999 122.820 0.004 0.000 1.902 187 A HA -0.200 4.117 4.320 -0.004 0.000 0.217 187 A C 1.942 179.506 177.584 -0.035 0.000 1.181 187 A CA 1.476 53.506 52.037 -0.011 0.000 0.623 187 A CB -0.370 18.623 19.000 -0.012 0.000 0.818 187 A HN 0.346 nan 8.150 nan 0.000 0.443 188 E N -0.383 119.793 120.200 -0.041 0.000 2.077 188 E HA -0.081 4.266 4.350 -0.004 0.000 0.193 188 E C 2.309 178.811 176.600 -0.162 0.000 0.989 188 E CA 0.937 57.285 56.400 -0.087 0.000 0.800 188 E CB -0.263 29.403 29.700 -0.058 0.000 0.746 188 E HN 0.621 nan 8.360 nan 0.000 0.452 189 A N 1.473 124.259 122.820 -0.057 0.000 1.898 189 A HA -0.218 4.100 4.320 -0.004 0.000 0.216 189 A C 2.042 179.615 177.584 -0.018 0.000 1.181 189 A CA 1.503 53.556 52.037 0.028 0.000 0.620 189 A CB -0.330 18.803 19.000 0.223 0.000 0.819 189 A HN 0.046 nan 8.150 nan 0.000 0.442 190 K N -0.386 120.011 120.400 -0.005 0.000 2.057 190 K HA -0.097 4.220 4.320 -0.004 0.000 0.207 190 K C 2.155 178.724 176.600 -0.052 0.000 1.049 190 K CA 1.213 57.500 56.287 -0.000 0.000 0.931 190 K CB -0.288 32.215 32.500 0.006 0.000 0.714 190 K HN 0.385 nan 8.250 nan 0.000 0.440 191 A N 0.662 123.421 122.820 -0.101 0.000 1.898 191 A HA -0.028 4.289 4.320 -0.004 0.000 0.216 191 A C 2.213 179.686 177.584 -0.185 0.000 1.181 191 A CA 1.720 53.688 52.037 -0.115 0.000 0.620 191 A CB -0.529 18.408 19.000 -0.106 0.000 0.819 191 A HN 0.452 nan 8.150 nan 0.000 0.442 192 A N -1.445 121.145 122.820 -0.383 0.000 1.903 192 A HA 0.297 4.615 4.320 -0.004 0.000 0.213 192 A C 1.606 178.907 177.584 -0.471 0.000 1.185 192 A CA 1.115 52.799 52.037 -0.590 0.000 0.628 192 A CB -0.362 17.983 19.000 -1.092 0.000 0.830 192 A HN 0.531 nan 8.150 nan 0.000 0.446 193 F N -1.109 118.853 119.950 0.020 0.000 2.682 193 F HA 0.242 4.766 4.527 -0.004 0.000 0.308 193 F C 1.034 176.849 175.800 0.024 0.000 1.093 193 F CA 0.332 58.346 58.000 0.024 0.000 1.244 193 F CB 0.267 39.283 39.000 0.026 0.000 1.052 193 F HN 0.005 nan 8.300 nan 0.000 0.573 194 S N 1.809 117.577 115.700 0.113 0.000 3.581 194 S HA -0.260 4.207 4.470 -0.004 0.000 0.354 194 S C -0.449 174.214 174.600 0.105 0.000 1.059 194 S CA 0.836 59.086 58.200 0.082 0.000 1.060 194 S CB -1.565 61.676 63.200 0.067 0.000 0.908 194 S HN 0.603 nan 8.310 nan 0.000 0.475 195 N N 0.869 119.655 118.700 0.142 0.000 2.616 195 N HA 0.228 4.965 4.740 -0.004 0.000 0.281 195 N C -0.550 175.052 175.510 0.154 0.000 1.145 195 N CA -0.351 52.781 53.050 0.138 0.000 0.919 195 N CB 1.213 39.788 38.487 0.148 0.000 1.509 195 N HN 0.136 nan 8.380 nan 0.000 0.537 196 D N 2.912 123.374 120.400 0.104 0.000 2.328 196 D HA 0.026 4.663 4.640 -0.004 0.000 0.221 196 D C 0.472 176.830 176.300 0.096 0.000 1.072 196 D CA -0.138 53.918 54.000 0.093 0.000 0.850 196 D CB -0.050 40.785 40.800 0.059 0.000 0.922 196 D HN 0.514 nan 8.370 nan 0.000 0.516 197 M N 1.868 121.532 119.600 0.106 0.000 2.217 197 M HA 0.184 4.662 4.480 -0.004 0.000 0.352 197 M C -0.614 175.770 176.300 0.140 0.000 1.376 197 M CA -0.244 55.120 55.300 0.107 0.000 1.107 197 M CB 0.828 33.484 32.600 0.093 0.000 1.723 197 M HN -0.029 nan 8.290 nan 0.000 0.461 198 V N 3.930 123.925 119.914 0.136 0.000 3.001 198 V HA 0.817 4.934 4.120 -0.004 0.000 0.314 198 V C -1.401 174.816 176.094 0.204 0.000 1.099 198 V CA -0.790 61.589 62.300 0.132 0.000 0.989 198 V CB 1.611 33.463 31.823 0.048 0.000 1.040 198 V HN 0.932 nan 8.190 nan 0.000 0.434 199 Y N 0.998 121.313 120.300 0.026 0.000 2.609 199 Y HA 0.841 5.388 4.550 -0.005 0.000 0.342 199 Y C -0.667 175.245 175.900 0.021 0.000 1.058 199 Y CA -1.495 56.619 58.100 0.022 0.000 1.055 199 Y CB 2.234 40.708 38.460 0.023 0.000 1.292 199 Y HN 0.848 nan 8.280 nan 0.000 0.476 200 M N 2.095 121.747 119.600 0.087 0.000 2.404 200 M HA 0.464 4.941 4.480 -0.004 0.000 0.338 200 M C -1.391 174.947 176.300 0.063 0.000 1.150 200 M CA -0.253 55.043 55.300 -0.006 0.000 1.016 200 M CB 1.919 34.519 32.600 -0.000 0.000 1.672 200 M HN 0.976 nan 8.290 nan 0.000 0.448 201 E N 2.205 122.408 120.200 0.005 0.000 2.367 201 E HA 0.292 4.640 4.350 -0.004 0.000 0.273 201 E C -1.653 174.962 176.600 0.024 0.000 0.903 201 E CA -0.809 55.623 56.400 0.053 0.000 0.764 201 E CB 2.457 32.196 29.700 0.065 0.000 1.252 201 E HN 0.578 nan 8.360 nan 0.000 0.446 202 K N 2.349 122.754 120.400 0.009 0.000 2.412 202 K HA 0.037 4.355 4.320 -0.004 0.000 0.281 202 K C -1.218 175.396 176.600 0.023 0.000 1.027 202 K CA -0.037 56.245 56.287 -0.010 0.000 0.989 202 K CB 0.387 32.846 32.500 -0.068 0.000 0.935 202 K HN 0.420 nan 8.250 nan 0.000 0.475 203 Y N 5.541 125.812 120.300 -0.049 0.000 2.336 203 Y HA 0.235 4.783 4.550 -0.004 0.000 0.335 203 Y C -0.724 175.157 175.900 -0.031 0.000 1.046 203 Y CA -0.614 57.471 58.100 -0.025 0.000 1.198 203 Y CB 0.572 39.036 38.460 0.006 0.000 1.182 203 Y HN 0.428 nan 8.280 nan 0.000 0.502 204 L N 6.265 127.175 121.223 -0.521 0.000 2.292 204 L HA 0.238 4.575 4.340 -0.004 0.000 0.284 204 L C 0.863 177.500 176.870 -0.388 0.000 1.065 204 L CA -0.380 54.242 54.840 -0.362 0.000 0.806 204 L CB 1.547 43.430 42.059 -0.293 0.000 1.175 204 L HN 0.690 nan 8.230 nan 0.000 0.431 205 E N 2.494 122.621 120.200 -0.120 0.000 2.028 205 E HA -0.135 4.212 4.350 -0.004 0.000 0.190 205 E C 0.626 177.288 176.600 0.104 0.000 0.984 205 E CA 1.339 57.751 56.400 0.019 0.000 0.800 205 E CB 0.181 29.916 29.700 0.058 0.000 0.758 205 E HN 0.756 nan 8.360 nan 0.000 0.448 206 N N -0.132 118.605 118.700 0.061 0.000 2.818 206 N HA 0.251 4.988 4.740 -0.004 0.000 0.301 206 N C -2.752 172.773 175.510 0.025 0.000 1.821 206 N CA -1.293 51.818 53.050 0.101 0.000 0.930 206 N CB 1.198 39.743 38.487 0.096 0.000 1.263 206 N HN -0.064 nan 8.380 nan 0.000 0.487 207 P HA 0.321 nan 4.420 nan 0.000 0.282 207 P C -0.755 176.564 177.300 0.031 0.000 1.259 207 P CA -0.500 62.596 63.100 -0.008 0.000 0.826 207 P CB 1.537 33.217 31.700 -0.034 0.000 1.064 208 R N -0.081 120.495 120.500 0.128 0.000 2.474 208 R HA 0.335 4.673 4.340 -0.004 0.000 0.295 208 R C 0.290 176.748 176.300 0.262 0.000 0.980 208 R CA -0.597 55.613 56.100 0.183 0.000 0.934 208 R CB 0.877 31.318 30.300 0.235 0.000 1.101 208 R HN 0.622 nan 8.270 nan 0.000 0.469 209 H N 2.877 122.014 119.070 0.111 0.000 2.820 209 H HA 0.281 4.835 4.556 -0.004 0.000 0.278 209 H C -1.107 174.309 175.328 0.148 0.000 1.142 209 H CA -0.599 55.523 56.048 0.124 0.000 1.346 209 H CB 0.536 30.342 29.762 0.073 0.000 1.438 209 H HN 0.138 nan 8.280 nan 0.000 0.473 210 V N 6.540 126.627 119.914 0.289 0.000 2.448 210 V HA 0.181 4.298 4.120 -0.004 0.000 0.295 210 V C -0.444 175.833 176.094 0.304 0.000 1.025 210 V CA -0.723 61.700 62.300 0.205 0.000 0.859 210 V CB 1.625 33.570 31.823 0.202 0.000 0.988 210 V HN 0.835 nan 8.190 nan 0.000 0.431 211 E N 5.276 125.564 120.200 0.146 0.000 2.238 211 E HA 0.659 5.006 4.350 -0.004 0.000 0.267 211 E C -1.479 175.232 176.600 0.185 0.000 0.887 211 E CA -0.986 55.536 56.400 0.203 0.000 0.769 211 E CB 2.495 32.220 29.700 0.042 0.000 1.187 211 E HN 0.357 nan 8.360 nan 0.000 0.416 212 I N 2.295 123.033 120.570 0.280 0.000 2.331 212 I HA 0.164 4.331 4.170 -0.004 0.000 0.292 212 I C 0.011 176.258 176.117 0.217 0.000 0.998 212 I CA -0.661 60.764 61.300 0.208 0.000 1.267 212 I CB 0.893 39.006 38.000 0.188 0.000 1.386 212 I HN 0.711 nan 8.210 nan 0.000 0.476 213 Q N 6.245 126.139 119.800 0.158 0.000 2.286 213 Q HA 0.522 4.860 4.340 -0.004 0.000 0.257 213 Q C -0.848 175.257 176.000 0.176 0.000 0.941 213 Q CA -0.283 55.605 55.803 0.142 0.000 0.912 213 Q CB 1.324 30.124 28.738 0.104 0.000 1.192 213 Q HN 0.555 nan 8.270 nan 0.000 0.410 214 V N 1.803 121.818 119.914 0.168 0.000 3.001 214 V HA 0.781 4.899 4.120 -0.004 0.000 0.314 214 V C -1.077 175.110 176.094 0.154 0.000 1.099 214 V CA -1.031 61.379 62.300 0.184 0.000 0.989 214 V CB 2.005 33.982 31.823 0.257 0.000 1.040 214 V HN 0.760 nan 8.190 nan 0.000 0.434 215 L N 2.262 123.576 121.223 0.152 0.000 2.464 215 L HA 0.920 5.257 4.340 -0.004 0.000 0.266 215 L C -0.361 176.597 176.870 0.147 0.000 0.965 215 L CA -0.627 54.295 54.840 0.137 0.000 0.833 215 L CB 2.130 44.233 42.059 0.074 0.000 1.296 215 L HN 1.100 nan 8.230 nan 0.000 0.405 216 A N 1.699 124.615 122.820 0.160 0.000 2.427 216 A HA 0.706 5.024 4.320 -0.004 0.000 0.298 216 A C -1.326 176.291 177.584 0.055 0.000 1.036 216 A CA -0.655 51.461 52.037 0.132 0.000 0.701 216 A CB 1.458 20.595 19.000 0.228 0.000 1.250 216 A HN 0.719 nan 8.150 nan 0.000 0.412 217 D N 1.015 121.435 120.400 0.033 0.000 2.529 217 D HA 0.501 5.138 4.640 -0.004 0.000 0.273 217 D C 1.093 177.392 176.300 -0.002 0.000 1.197 217 D CA 0.115 54.119 54.000 0.006 0.000 1.070 217 D CB 0.498 41.302 40.800 0.007 0.000 1.134 217 D HN 0.404 nan 8.370 nan 0.000 0.590 218 G N -1.661 107.134 108.800 -0.009 0.000 2.985 218 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.209 218 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.209 218 G C 0.843 175.741 174.900 -0.003 0.000 1.165 218 G CA 0.058 45.152 45.100 -0.010 0.000 0.776 218 G HN 0.335 nan 8.290 nan 0.000 0.541 219 Q N -0.661 119.140 119.800 0.002 0.000 2.319 219 Q HA 0.359 4.696 4.340 -0.004 0.000 0.202 219 Q C 1.639 177.643 176.000 0.007 0.000 0.896 219 Q CA 0.585 56.389 55.803 0.003 0.000 0.942 219 Q CB 0.738 29.478 28.738 0.003 0.000 1.083 219 Q HN 0.379 nan 8.270 nan 0.000 0.510 220 G N 0.127 108.935 108.800 0.012 0.000 2.175 220 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.244 220 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.244 220 G C -0.224 174.690 174.900 0.024 0.000 0.982 220 G CA -0.320 44.791 45.100 0.018 0.000 0.641 220 G HN 0.271 nan 8.290 nan 0.000 0.527 221 N N 1.034 119.748 118.700 0.023 0.000 2.499 221 N HA 0.635 5.373 4.740 -0.004 0.000 0.281 221 N C -0.030 175.507 175.510 0.044 0.000 1.098 221 N CA 0.756 53.820 53.050 0.024 0.000 0.979 221 N CB 1.738 40.232 38.487 0.012 0.000 1.121 221 N HN 0.956 nan 8.380 nan 0.000 0.466 222 A N 2.152 125.003 122.820 0.051 0.000 2.402 222 A HA 0.622 4.939 4.320 -0.004 0.000 0.291 222 A C -0.346 177.280 177.584 0.070 0.000 1.051 222 A CA -0.777 51.310 52.037 0.083 0.000 0.716 222 A CB 0.586 19.651 19.000 0.108 0.000 1.223 222 A HN 0.703 nan 8.150 nan 0.000 0.425 223 I N -0.418 120.193 120.570 0.067 0.000 2.846 223 I HA 0.900 5.068 4.170 -0.004 0.000 0.307 223 I C -0.770 175.405 176.117 0.096 0.000 1.053 223 I CA -1.281 60.032 61.300 0.022 0.000 1.050 223 I CB 1.995 39.952 38.000 -0.071 0.000 1.239 223 I HN 0.685 nan 8.210 nan 0.000 0.439 224 Y N 2.541 122.835 120.300 -0.010 0.000 2.377 224 Y HA 0.798 5.345 4.550 -0.004 0.000 0.339 224 Y C -1.159 174.732 175.900 -0.014 0.000 1.011 224 Y CA -1.507 56.588 58.100 -0.007 0.000 1.093 224 Y CB 1.343 39.777 38.460 -0.044 0.000 1.201 224 Y HN 0.471 nan 8.280 nan 0.000 0.455 225 L N 5.041 126.332 121.223 0.112 0.000 2.825 225 L HA 0.671 5.008 4.340 -0.004 0.000 0.236 225 L C 0.606 177.525 176.870 0.083 0.000 1.301 225 L CA 0.280 55.138 54.840 0.030 0.000 0.977 225 L CB -0.151 41.922 42.059 0.023 0.000 1.300 225 L HN 1.152 nan 8.230 nan 0.000 0.486 226 A N 0.537 123.450 122.820 0.156 0.000 6.069 226 A HA -0.133 4.184 4.320 -0.004 0.000 0.278 226 A C 0.367 177.998 177.584 0.079 0.000 2.017 226 A CA 1.252 53.366 52.037 0.128 0.000 0.717 226 A CB -0.628 18.408 19.000 0.060 0.000 1.159 226 A HN 0.599 nan 8.150 nan 0.000 0.378 227 E N 0.471 120.688 120.200 0.029 0.000 2.378 227 E HA 0.818 5.165 4.350 -0.004 0.000 0.265 227 E C -0.576 176.022 176.600 -0.004 0.000 0.932 227 E CA -0.872 55.537 56.400 0.015 0.000 0.795 227 E CB 1.286 30.981 29.700 -0.009 0.000 1.296 227 E HN 0.787 nan 8.360 nan 0.000 0.438 228 R N 0.230 120.727 120.500 -0.004 0.000 2.686 228 R HA 0.358 4.696 4.340 -0.004 0.000 0.283 228 R C -1.159 175.121 176.300 -0.033 0.000 0.978 228 R CA -0.854 55.229 56.100 -0.028 0.000 0.897 228 R CB 1.643 31.924 30.300 -0.031 0.000 1.192 228 R HN 0.515 nan 8.270 nan 0.000 0.457 229 D N 1.599 121.985 120.400 -0.022 0.000 2.329 229 D HA 0.194 4.831 4.640 -0.004 0.000 0.232 229 D C -0.153 176.144 176.300 -0.004 0.000 1.088 229 D CA -0.388 53.610 54.000 -0.003 0.000 0.835 229 D CB 1.280 42.099 40.800 0.031 0.000 1.078 229 D HN 0.553 nan 8.370 nan 0.000 0.495 230 C N 2.358 121.622 119.300 -0.060 0.000 3.000 230 C HA 0.143 4.601 4.460 -0.004 0.000 0.286 230 C C 2.198 177.242 174.990 0.089 0.000 1.343 230 C CA -0.380 58.613 59.018 -0.042 0.000 1.742 230 C CB -1.101 26.513 27.740 -0.209 0.000 2.200 230 C HN 0.570 nan 8.230 nan 0.000 0.621 231 S N 1.450 117.224 115.700 0.124 0.000 2.400 231 S HA -0.168 4.299 4.470 -0.004 0.000 0.232 231 S C 1.002 175.682 174.600 0.133 0.000 1.025 231 S CA 1.144 59.433 58.200 0.148 0.000 0.993 231 S CB -0.291 62.989 63.200 0.133 0.000 0.808 231 S HN 0.630 nan 8.310 nan 0.000 0.478 232 M N 3.039 122.721 119.600 0.137 0.000 2.869 232 M HA 0.155 4.632 4.480 -0.004 0.000 0.299 232 M C -0.408 175.942 176.300 0.084 0.000 1.508 232 M CA -0.117 55.261 55.300 0.130 0.000 1.551 232 M CB -0.903 31.775 32.600 0.130 0.000 1.384 232 M HN 0.273 nan 8.290 nan 0.000 0.491 233 Q N 1.999 121.841 119.800 0.070 0.000 2.565 233 Q HA 0.709 5.046 4.340 -0.004 0.000 0.294 233 Q C -1.315 174.672 176.000 -0.022 0.000 1.005 233 Q CA -1.002 54.820 55.803 0.032 0.000 0.771 233 Q CB 1.428 30.204 28.738 0.064 0.000 1.486 233 Q HN 0.519 nan 8.270 nan 0.000 0.422 234 R N 0.789 121.239 120.500 -0.083 0.000 2.510 234 R HA 0.450 4.787 4.340 -0.004 0.000 0.287 234 R C -0.984 175.185 176.300 -0.218 0.000 1.084 234 R CA -0.438 55.555 56.100 -0.179 0.000 0.934 234 R CB 0.898 31.017 30.300 -0.302 0.000 1.201 234 R HN 0.858 nan 8.270 nan 0.000 0.431 235 R N 4.112 124.447 120.500 -0.275 0.000 3.251 235 R HA -0.207 4.131 4.340 -0.004 0.000 0.249 235 R C -0.708 175.358 176.300 -0.390 0.000 0.949 235 R CA 1.352 57.200 56.100 -0.419 0.000 0.645 235 R CB -2.179 27.951 30.300 -0.283 0.000 1.065 235 R HN 1.091 nan 8.270 nan 0.000 0.452 236 H N -2.842 116.218 119.070 -0.018 0.000 2.899 236 H HA -0.208 4.346 4.556 -0.005 0.000 0.282 236 H C -0.391 174.934 175.328 -0.006 0.000 1.198 236 H CA 1.179 57.222 56.048 -0.010 0.000 1.140 236 H CB -1.013 28.746 29.762 -0.004 0.000 1.317 236 H HN 0.598 nan 8.280 nan 0.000 0.375 237 Q N 1.020 120.843 119.800 0.039 0.000 2.320 237 Q HA 0.315 4.652 4.340 -0.004 0.000 0.268 237 Q C -0.430 175.583 176.000 0.023 0.000 1.023 237 Q CA -0.839 54.981 55.803 0.028 0.000 0.744 237 Q CB 1.953 30.694 28.738 0.005 0.000 1.246 237 Q HN 0.250 nan 8.270 nan 0.000 0.462 238 K N 1.194 121.616 120.400 0.037 0.000 2.401 238 K HA 0.120 4.437 4.320 -0.004 0.000 0.278 238 K C 0.304 176.919 176.600 0.025 0.000 1.018 238 K CA -0.064 56.245 56.287 0.038 0.000 0.981 238 K CB 1.126 33.645 32.500 0.032 0.000 0.933 238 K HN 0.327 nan 8.250 nan 0.000 0.477 239 V N 1.800 121.731 119.914 0.029 0.000 3.090 239 V HA 0.042 4.160 4.120 -0.004 0.000 0.237 239 V C 0.003 176.109 176.094 0.020 0.000 1.209 239 V CA 0.115 62.432 62.300 0.029 0.000 1.209 239 V CB 1.152 32.993 31.823 0.030 0.000 0.971 239 V HN 0.455 nan 8.190 nan 0.000 0.477 240 V N 1.262 121.188 119.914 0.020 0.000 2.638 240 V HA 0.618 4.736 4.120 -0.004 0.000 0.306 240 V C -1.186 174.945 176.094 0.061 0.000 1.052 240 V CA -0.543 61.772 62.300 0.025 0.000 0.885 240 V CB 2.013 33.816 31.823 -0.034 0.000 0.999 240 V HN 0.457 nan 8.190 nan 0.000 0.424 241 E N 2.682 122.918 120.200 0.061 0.000 2.312 241 E HA 0.768 5.116 4.350 -0.004 0.000 0.267 241 E C -1.001 175.645 176.600 0.077 0.000 0.894 241 E CA -0.864 55.568 56.400 0.052 0.000 0.773 241 E CB 2.505 32.207 29.700 0.003 0.000 1.241 241 E HN 0.871 nan 8.360 nan 0.000 0.432 242 E N 0.045 120.282 120.200 0.062 0.000 2.390 242 E HA 0.842 5.189 4.350 -0.004 0.000 0.277 242 E C -1.596 174.964 176.600 -0.067 0.000 0.939 242 E CA -1.484 54.944 56.400 0.046 0.000 0.769 242 E CB 1.871 31.684 29.700 0.189 0.000 1.251 242 E HN 0.450 nan 8.360 nan 0.000 0.450 243 A N 2.168 124.851 122.820 -0.228 0.000 2.455 243 A HA 0.686 5.003 4.320 -0.004 0.000 0.300 243 A C -2.768 174.474 177.584 -0.571 0.000 1.040 243 A CA -1.543 50.333 52.037 -0.269 0.000 0.697 243 A CB 1.558 20.484 19.000 -0.124 0.000 1.265 243 A HN 0.532 nan 8.150 nan 0.000 0.407 244 P HA 0.411 nan 4.420 nan 0.000 0.286 244 P C -0.054 177.185 177.300 -0.102 0.000 1.293 244 P CA -0.106 62.900 63.100 -0.157 0.000 0.770 244 P CB 0.691 32.357 31.700 -0.057 0.000 1.206 245 A N 0.445 123.239 122.820 -0.043 0.000 2.328 245 A HA 0.503 4.821 4.320 -0.004 0.000 0.284 245 A C -2.196 175.385 177.584 -0.006 0.000 1.160 245 A CA -1.576 50.446 52.037 -0.025 0.000 0.818 245 A CB -1.196 17.759 19.000 -0.075 0.000 1.087 245 A HN 0.351 nan 8.150 nan 0.000 0.504 246 P HA 0.273 nan 4.420 nan 0.000 0.266 246 P C 1.130 178.405 177.300 -0.041 0.000 1.195 246 P CA 1.686 64.771 63.100 -0.025 0.000 0.768 246 P CB 0.759 32.404 31.700 -0.091 0.000 0.838 247 G N 2.358 111.135 108.800 -0.039 0.000 2.253 247 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.251 247 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.251 247 G C 0.186 175.083 174.900 -0.006 0.000 0.998 247 G CA -0.418 44.676 45.100 -0.011 0.000 0.621 247 G HN 0.487 nan 8.290 nan 0.000 0.524 248 I N 3.280 123.821 120.570 -0.049 0.000 2.452 248 I HA 0.279 4.446 4.170 -0.004 0.000 0.287 248 I C 1.450 177.565 176.117 -0.004 0.000 1.079 248 I CA 0.517 61.783 61.300 -0.056 0.000 1.387 248 I CB 0.076 38.014 38.000 -0.103 0.000 1.404 248 I HN 0.374 nan 8.210 nan 0.000 0.522 249 T N 4.441 119.005 114.554 0.018 0.000 2.899 249 T HA 0.312 4.659 4.350 -0.004 0.000 0.284 249 T C -1.759 172.961 174.700 0.034 0.000 1.004 249 T CA -1.626 60.488 62.100 0.024 0.000 1.043 249 T CB 1.325 70.207 68.868 0.024 0.000 1.013 249 T HN 0.305 nan 8.240 nan 0.000 0.518 250 P HA -0.065 nan 4.420 nan 0.000 0.218 250 P C 1.149 178.483 177.300 0.057 0.000 1.148 250 P CA 0.976 64.108 63.100 0.052 0.000 0.822 250 P CB 0.059 31.790 31.700 0.051 0.000 0.784 251 E N -0.910 119.318 120.200 0.047 0.000 2.106 251 E HA -0.132 4.215 4.350 -0.004 0.000 0.192 251 E C 1.808 178.445 176.600 0.062 0.000 0.984 251 E CA 0.702 57.131 56.400 0.049 0.000 0.806 251 E CB -1.147 28.570 29.700 0.028 0.000 0.750 251 E HN 0.107 nan 8.360 nan 0.000 0.458 252 L N 0.697 121.955 121.223 0.060 0.000 2.109 252 L HA -0.034 4.303 4.340 -0.004 0.000 0.207 252 L C 2.241 179.157 176.870 0.078 0.000 1.086 252 L CA 1.639 56.540 54.840 0.102 0.000 0.760 252 L CB -0.341 41.794 42.059 0.127 0.000 0.910 252 L HN -0.027 nan 8.230 nan 0.000 0.437 253 R N -0.643 119.873 120.500 0.027 0.000 2.073 253 R HA -0.205 4.132 4.340 -0.004 0.000 0.234 253 R C 2.535 178.765 176.300 -0.117 0.000 1.134 253 R CA 1.728 57.806 56.100 -0.037 0.000 0.952 253 R CB -0.286 30.041 30.300 0.045 0.000 0.850 253 R HN 0.297 nan 8.270 nan 0.000 0.433 254 R N -0.710 119.787 120.500 -0.004 0.000 2.083 254 R HA -0.242 4.096 4.340 -0.004 0.000 0.237 254 R C 2.217 178.421 176.300 -0.159 0.000 1.137 254 R CA 2.085 58.179 56.100 -0.010 0.000 0.951 254 R CB -0.662 29.691 30.300 0.087 0.000 0.851 254 R HN 0.368 nan 8.270 nan 0.000 0.434 255 Y N 0.590 120.779 120.300 -0.185 0.000 2.053 255 Y HA -0.287 4.260 4.550 -0.005 0.000 0.277 255 Y C 2.100 177.801 175.900 -0.332 0.000 1.159 255 Y CA 2.102 60.085 58.100 -0.196 0.000 1.125 255 Y CB -0.360 38.033 38.460 -0.110 0.000 0.969 255 Y HN 0.162 nan 8.280 nan 0.000 0.492 256 I N 0.598 120.957 120.570 -0.350 0.000 2.252 256 I HA -0.109 4.058 4.170 -0.004 0.000 0.245 256 I C 2.489 178.161 176.117 -0.742 0.000 1.102 256 I CA 1.815 62.709 61.300 -0.676 0.000 1.385 256 I CB -1.114 36.181 38.000 -1.175 0.000 1.064 256 I HN 0.356 nan 8.210 nan 0.000 0.414 257 G N -0.463 107.798 108.800 -0.898 0.000 2.446 257 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.217 257 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.217 257 G C 1.583 175.830 174.900 -1.088 0.000 1.168 257 G CA 0.828 45.071 45.100 -1.427 0.000 0.771 257 G HN 0.477 nan 8.290 nan 0.000 0.551 258 E N -0.042 119.678 120.200 -0.800 0.000 2.110 258 E HA -0.099 4.248 4.350 -0.004 0.000 0.193 258 E C 2.751 179.149 176.600 -0.337 0.000 0.988 258 E CA 0.601 56.795 56.400 -0.343 0.000 0.804 258 E CB -0.065 29.497 29.700 -0.230 0.000 0.745 258 E HN 0.294 nan 8.360 nan 0.000 0.458 259 R N -0.106 120.117 120.500 -0.462 0.000 2.092 259 R HA -0.090 4.248 4.340 -0.004 0.000 0.231 259 R C 2.415 178.448 176.300 -0.445 0.000 1.119 259 R CA 1.319 57.163 56.100 -0.427 0.000 0.970 259 R CB -0.273 29.731 30.300 -0.494 0.000 0.864 259 R HN 0.226 nan 8.270 nan 0.000 0.440 260 C N -0.449 118.516 119.300 -0.558 0.000 2.446 260 C HA 0.007 4.465 4.460 -0.004 0.000 0.277 260 C C 2.833 177.549 174.990 -0.456 0.000 1.275 260 C CA 0.677 59.182 59.018 -0.855 0.000 1.727 260 C CB -0.880 26.401 27.740 -0.766 0.000 2.010 260 C HN 0.610 nan 8.230 nan 0.000 0.486 261 A N 0.401 123.105 122.820 -0.194 0.000 1.902 261 A HA -0.233 4.084 4.320 -0.004 0.000 0.217 261 A C 2.253 179.819 177.584 -0.030 0.000 1.181 261 A CA 1.986 54.017 52.037 -0.009 0.000 0.623 261 A CB -0.587 18.467 19.000 0.091 0.000 0.818 261 A HN 0.671 nan 8.150 nan 0.000 0.443 262 K N -0.373 119.967 120.400 -0.098 0.000 2.057 262 K HA -0.063 4.254 4.320 -0.004 0.000 0.206 262 K C 2.153 178.713 176.600 -0.066 0.000 1.050 262 K CA 1.114 57.353 56.287 -0.079 0.000 0.935 262 K CB -0.301 32.131 32.500 -0.113 0.000 0.715 262 K HN 0.371 nan 8.250 nan 0.000 0.439 263 A N 0.863 123.610 122.820 -0.123 0.000 1.933 263 A HA -0.170 4.147 4.320 -0.004 0.000 0.218 263 A C 2.419 180.057 177.584 0.089 0.000 1.175 263 A CA 1.591 53.591 52.037 -0.062 0.000 0.628 263 A CB -0.931 17.966 19.000 -0.172 0.000 0.814 263 A HN 0.538 nan 8.150 nan 0.000 0.444 264 C N -1.402 117.988 119.300 0.150 0.000 2.413 264 C HA -0.089 4.368 4.460 -0.004 0.000 0.276 264 C C 2.722 177.815 174.990 0.171 0.000 1.236 264 C CA 1.120 60.278 59.018 0.233 0.000 1.735 264 C CB -1.315 26.577 27.740 0.254 0.000 2.031 264 C HN 0.466 nan 8.230 nan 0.000 0.474 265 V N 1.316 121.290 119.914 0.100 0.000 2.295 265 V HA -0.219 3.898 4.120 -0.004 0.000 0.246 265 V C 2.095 178.219 176.094 0.050 0.000 1.049 265 V CA 2.385 64.724 62.300 0.065 0.000 1.024 265 V CB -0.749 31.095 31.823 0.035 0.000 0.648 265 V HN 0.476 nan 8.190 nan 0.000 0.447 266 D N 0.231 120.652 120.400 0.035 0.000 2.144 266 D HA -0.129 4.509 4.640 -0.004 0.000 0.199 266 D C 1.859 178.180 176.300 0.035 0.000 0.984 266 D CA 1.834 55.846 54.000 0.020 0.000 0.834 266 D CB -0.236 40.563 40.800 -0.003 0.000 0.955 266 D HN 0.674 nan 8.370 nan 0.000 0.465 267 I N -3.538 117.072 120.570 0.067 0.000 3.793 267 I HA 0.299 4.466 4.170 -0.004 0.000 0.315 267 I C 1.039 177.210 176.117 0.091 0.000 1.275 267 I CA 0.456 61.803 61.300 0.079 0.000 1.214 267 I CB -0.021 38.036 38.000 0.095 0.000 1.018 267 I HN -0.008 nan 8.210 nan 0.000 0.439 268 G N 1.630 110.484 108.800 0.090 0.000 2.272 268 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.280 268 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.280 268 G C -0.063 174.884 174.900 0.078 0.000 1.067 268 G CA 0.269 45.409 45.100 0.067 0.000 0.902 268 G HN 0.667 nan 8.290 nan 0.000 0.500 269 Y N 0.309 120.629 120.300 0.033 0.000 2.480 269 Y HA 0.503 5.050 4.550 -0.005 0.000 0.338 269 Y C 0.924 176.842 175.900 0.030 0.000 1.220 269 Y CA 0.119 58.239 58.100 0.033 0.000 1.430 269 Y CB 0.582 39.073 38.460 0.053 0.000 1.311 269 Y HN 0.408 nan 8.280 nan 0.000 0.575 270 R N 3.664 123.729 120.500 -0.725 0.000 2.574 270 R HA 0.541 4.878 4.340 -0.004 0.000 0.288 270 R C -0.293 175.703 176.300 -0.507 0.000 1.004 270 R CA 0.214 56.072 56.100 -0.404 0.000 0.895 270 R CB 1.328 31.482 30.300 -0.242 0.000 1.191 270 R HN 1.024 nan 8.270 nan 0.000 0.444 271 G N 1.847 110.547 108.800 -0.167 0.000 2.545 271 G HA2 -0.058 3.899 3.960 -0.004 0.000 0.216 271 G HA3 -0.058 3.899 3.960 -0.004 0.000 0.216 271 G C -0.921 174.058 174.900 0.132 0.000 1.314 271 G CA -0.372 44.692 45.100 -0.061 0.000 0.906 271 G HN 0.859 nan 8.290 nan 0.000 0.563 272 A N -0.348 122.542 122.820 0.116 0.000 2.354 272 A HA 0.920 5.238 4.320 -0.004 0.000 0.269 272 A C 0.825 178.575 177.584 0.276 0.000 1.109 272 A CA 1.156 53.291 52.037 0.163 0.000 0.800 272 A CB 0.939 19.981 19.000 0.070 0.000 1.045 272 A HN 2.572 nan 8.150 nan 0.000 0.489 273 G N -0.293 108.610 108.800 0.171 0.000 2.673 273 G HA2 0.585 4.543 3.960 -0.004 0.000 0.292 273 G HA3 0.585 4.543 3.960 -0.004 0.000 0.292 273 G C -1.133 173.701 174.900 -0.110 0.000 1.450 273 G CA -0.363 44.715 45.100 -0.037 0.000 0.837 273 G HN 0.793 nan 8.290 nan 0.000 0.505 274 T N 0.704 115.142 114.554 -0.193 0.000 2.881 274 T HA 0.499 4.846 4.350 -0.004 0.000 0.290 274 T C -1.211 173.365 174.700 -0.207 0.000 1.000 274 T CA -0.216 61.830 62.100 -0.091 0.000 0.978 274 T CB 1.111 69.973 68.868 -0.011 0.000 0.997 274 T HN 0.293 nan 8.240 nan 0.000 0.443 275 F N 2.391 122.330 119.950 -0.018 0.000 2.371 275 F HA 0.321 4.845 4.527 -0.005 0.000 0.363 275 F C 1.120 176.810 175.800 -0.183 0.000 1.122 275 F CA -0.718 57.241 58.000 -0.067 0.000 1.129 275 F CB 0.750 39.765 39.000 0.026 0.000 1.173 275 F HN 0.436 nan 8.300 nan 0.000 0.489 276 E N 3.982 124.057 120.200 -0.208 0.000 2.227 276 E HA 0.420 4.767 4.350 -0.004 0.000 0.282 276 E C -1.135 175.257 176.600 -0.348 0.000 1.015 276 E CA -0.328 55.999 56.400 -0.122 0.000 0.823 276 E CB 1.219 30.896 29.700 -0.037 0.000 1.081 276 E HN 0.362 nan 8.360 nan 0.000 0.396 277 F N 1.597 121.693 119.950 0.244 0.000 2.588 277 F HA 0.409 4.933 4.527 -0.005 0.000 0.314 277 F C -0.241 175.769 175.800 0.351 0.000 1.069 277 F CA -0.952 57.239 58.000 0.318 0.000 0.931 277 F CB 1.218 40.520 39.000 0.503 0.000 1.260 277 F HN 0.155 nan 8.300 nan 0.000 0.465 278 L N 2.507 124.041 121.223 0.518 0.000 2.295 278 L HA 0.429 4.767 4.340 -0.004 0.000 0.285 278 L C -1.216 175.941 176.870 0.478 0.000 1.035 278 L CA -0.595 54.475 54.840 0.383 0.000 0.806 278 L CB 1.497 43.681 42.059 0.208 0.000 1.214 278 L HN 0.538 nan 8.230 nan 0.000 0.426 279 F N 3.797 123.839 119.950 0.153 0.000 2.449 279 F HA 0.492 5.016 4.527 -0.004 0.000 0.342 279 F C -0.288 175.500 175.800 -0.020 0.000 1.127 279 F CA -0.187 57.777 58.000 -0.060 0.000 0.975 279 F CB 1.184 40.019 39.000 -0.276 0.000 1.146 279 F HN 0.451 nan 8.300 nan 0.000 0.444 280 E N 5.283 125.197 120.200 -0.475 0.000 2.321 280 E HA 0.169 4.516 4.350 -0.004 0.000 0.281 280 E C -0.772 175.572 176.600 -0.427 0.000 0.910 280 E CA -0.553 55.642 56.400 -0.343 0.000 0.770 280 E CB 1.343 30.995 29.700 -0.079 0.000 1.225 280 E HN 0.812 nan 8.360 nan 0.000 0.417 281 N N 2.699 121.168 118.700 -0.385 0.000 2.740 281 N HA -0.235 4.502 4.740 -0.004 0.000 0.248 281 N C 0.435 175.719 175.510 -0.376 0.000 1.062 281 N CA 1.142 54.024 53.050 -0.281 0.000 0.704 281 N CB -0.867 37.540 38.487 -0.135 0.000 0.968 281 N HN 0.984 nan 8.380 nan 0.000 0.547 282 G N -0.493 107.917 108.800 -0.649 0.000 2.168 282 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.257 282 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.257 282 G C -0.273 174.338 174.900 -0.482 0.000 0.997 282 G CA 0.948 45.748 45.100 -0.500 0.000 0.708 282 G HN 0.552 nan 8.290 nan 0.000 0.520 283 E N -0.862 118.901 120.200 -0.728 0.000 2.222 283 E HA 0.587 4.934 4.350 -0.004 0.000 0.267 283 E C -0.613 175.583 176.600 -0.673 0.000 0.884 283 E CA -0.797 55.274 56.400 -0.549 0.000 0.764 283 E CB 1.315 30.733 29.700 -0.470 0.000 1.169 283 E HN 0.124 nan 8.360 nan 0.000 0.413 284 F N 1.623 121.377 119.950 -0.327 0.000 2.394 284 F HA 0.319 4.844 4.527 -0.005 0.000 0.340 284 F C -0.177 175.432 175.800 -0.320 0.000 1.105 284 F CA -0.399 57.497 58.000 -0.174 0.000 1.124 284 F CB 0.781 39.580 39.000 -0.335 0.000 1.145 284 F HN 0.309 nan 8.300 nan 0.000 0.505 285 Y N 3.379 124.038 120.300 0.598 0.000 2.327 285 Y HA 0.253 4.800 4.550 -0.004 0.000 0.325 285 Y C -0.407 175.850 175.900 0.595 0.000 0.999 285 Y CA -1.288 57.110 58.100 0.496 0.000 1.195 285 Y CB 1.082 39.697 38.460 0.258 0.000 1.132 285 Y HN 0.474 nan 8.280 nan 0.000 0.455 286 F N 5.576 125.834 119.950 0.512 0.000 2.578 286 F HA 0.178 4.702 4.527 -0.005 0.000 0.376 286 F C 0.879 176.723 175.800 0.073 0.000 1.085 286 F CA 0.090 58.121 58.000 0.052 0.000 1.260 286 F CB 0.636 39.633 39.000 -0.005 0.000 1.095 286 F HN 0.577 nan 8.300 nan 0.000 0.573 287 I N 0.963 121.069 120.570 -0.773 0.000 3.443 287 I HA 0.381 4.549 4.170 -0.004 0.000 0.277 287 I C -0.575 175.026 176.117 -0.859 0.000 1.169 287 I CA -0.025 60.956 61.300 -0.533 0.000 1.419 287 I CB 0.108 37.966 38.000 -0.235 0.000 1.331 287 I HN 0.594 nan 8.210 nan 0.000 0.458 288 E N 1.071 120.512 120.200 -1.265 0.000 2.416 288 E HA 0.425 4.772 4.350 -0.004 0.000 0.280 288 E C -1.412 174.839 176.600 -0.581 0.000 1.055 288 E CA -0.914 55.005 56.400 -0.801 0.000 0.825 288 E CB 1.763 31.282 29.700 -0.303 0.000 1.312 288 E HN 0.147 nan 8.360 nan 0.000 0.452 289 M N 2.110 121.625 119.600 -0.142 0.000 2.243 289 M HA 0.389 4.866 4.480 -0.004 0.000 0.324 289 M C -1.354 174.847 176.300 -0.164 0.000 1.031 289 M CA -0.673 54.515 55.300 -0.185 0.000 0.949 289 M CB 1.448 33.887 32.600 -0.268 0.000 1.615 289 M HN 0.512 nan 8.290 nan 0.000 0.430 290 N N 2.944 121.546 118.700 -0.163 0.000 2.422 290 N HA 0.142 4.880 4.740 -0.004 0.000 0.264 290 N C 0.096 175.577 175.510 -0.048 0.000 1.063 290 N CA 0.130 53.138 53.050 -0.069 0.000 0.959 290 N CB 1.335 39.802 38.487 -0.032 0.000 1.087 290 N HN 0.613 nan 8.380 nan 0.000 0.483 291 T N 0.311 114.893 114.554 0.047 0.000 3.332 291 T HA 0.168 4.516 4.350 -0.004 0.000 0.246 291 T C 0.592 175.413 174.700 0.201 0.000 0.943 291 T CA -0.455 61.754 62.100 0.181 0.000 0.922 291 T CB -0.183 68.804 68.868 0.199 0.000 1.086 291 T HN 0.562 nan 8.240 nan 0.000 0.590 292 R N -1.004 119.584 120.500 0.147 0.000 2.762 292 R HA 0.563 4.900 4.340 -0.004 0.000 0.271 292 R C -1.448 174.916 176.300 0.108 0.000 1.038 292 R CA -1.119 55.059 56.100 0.131 0.000 0.906 292 R CB 0.385 30.777 30.300 0.152 0.000 1.259 292 R HN 0.139 nan 8.270 nan 0.000 0.457 293 I N 0.998 121.631 120.570 0.106 0.000 2.779 293 I HA 0.091 4.258 4.170 -0.004 0.000 0.285 293 I C 0.067 176.272 176.117 0.146 0.000 1.134 293 I CA 0.266 61.615 61.300 0.081 0.000 1.398 293 I CB 0.804 38.801 38.000 -0.004 0.000 1.404 293 I HN 0.466 nan 8.210 nan 0.000 0.587 294 Q N 3.363 123.239 119.800 0.126 0.000 2.241 294 Q HA 0.341 4.678 4.340 -0.004 0.000 0.262 294 Q C 0.912 176.969 176.000 0.095 0.000 1.014 294 Q CA -0.871 54.970 55.803 0.064 0.000 0.885 294 Q CB 1.961 30.712 28.738 0.020 0.000 1.311 294 Q HN 0.557 nan 8.270 nan 0.000 0.461 295 V N 1.149 120.896 119.914 -0.278 0.000 2.252 295 V HA -0.283 3.834 4.120 -0.004 0.000 0.249 295 V C 1.857 177.918 176.094 -0.054 0.000 1.056 295 V CA 2.321 64.421 62.300 -0.333 0.000 1.022 295 V CB -0.638 30.884 31.823 -0.501 0.000 0.641 295 V HN 0.865 nan 8.190 nan 0.000 0.445 296 E N 1.269 121.432 120.200 -0.060 0.000 2.512 296 E HA -0.208 4.139 4.350 -0.004 0.000 0.195 296 E C 1.783 178.355 176.600 -0.047 0.000 1.083 296 E CA 0.773 57.136 56.400 -0.062 0.000 0.873 296 E CB -0.906 28.765 29.700 -0.049 0.000 0.897 296 E HN 0.922 nan 8.360 nan 0.000 0.514 297 H N 1.163 120.230 119.070 -0.005 0.000 2.426 297 H HA -0.012 4.542 4.556 -0.004 0.000 0.298 297 H C -0.961 174.372 175.328 0.010 0.000 1.107 297 H CA 1.194 57.250 56.048 0.013 0.000 1.298 297 H CB -1.739 28.045 29.762 0.036 0.000 1.377 297 H HN 0.175 nan 8.280 nan 0.000 0.519 298 P HA -0.148 nan 4.420 nan 0.000 0.218 298 P C 2.275 179.513 177.300 -0.104 0.000 1.148 298 P CA 1.948 64.873 63.100 -0.291 0.000 0.822 298 P CB -0.306 31.212 31.700 -0.303 0.000 0.784 299 V N -3.704 116.166 119.914 -0.074 0.000 2.490 299 V HA -0.208 3.909 4.120 -0.004 0.000 0.250 299 V C 1.890 177.973 176.094 -0.018 0.000 1.061 299 V CA 2.491 64.774 62.300 -0.028 0.000 1.064 299 V CB -2.233 29.575 31.823 -0.024 0.000 0.670 299 V HN 0.062 nan 8.190 nan 0.000 0.461 300 T N 0.394 114.944 114.554 -0.007 0.000 2.857 300 T HA -0.072 4.275 4.350 -0.004 0.000 0.266 300 T C 1.795 176.501 174.700 0.009 0.000 1.048 300 T CA 1.753 63.859 62.100 0.011 0.000 1.139 300 T CB -0.260 68.633 68.868 0.041 0.000 0.874 300 T HN 0.695 nan 8.240 nan 0.000 0.455 301 E N 0.967 121.174 120.200 0.011 0.000 2.077 301 E HA -0.097 4.250 4.350 -0.004 0.000 0.193 301 E C 2.228 178.800 176.600 -0.048 0.000 0.989 301 E CA 0.962 57.363 56.400 0.001 0.000 0.800 301 E CB -0.162 29.550 29.700 0.020 0.000 0.746 301 E HN 0.362 nan 8.360 nan 0.000 0.452 302 M N 0.529 120.090 119.600 -0.066 0.000 2.117 302 M HA -0.110 4.368 4.480 -0.004 0.000 0.262 302 M C 2.609 178.793 176.300 -0.193 0.000 1.065 302 M CA 1.330 56.532 55.300 -0.162 0.000 1.114 302 M CB -1.009 31.555 32.600 -0.061 0.000 1.361 302 M HN 0.218 nan 8.290 nan 0.000 0.408 303 I N -2.178 118.378 120.570 -0.022 0.000 3.419 303 I HA -0.002 4.165 4.170 -0.004 0.000 0.286 303 I C 1.794 177.924 176.117 0.023 0.000 1.268 303 I CA 1.233 62.566 61.300 0.055 0.000 1.414 303 I CB -0.539 37.505 38.000 0.072 0.000 1.074 303 I HN 0.261 nan 8.210 nan 0.000 0.457 304 T N -3.731 110.816 114.554 -0.012 0.000 2.964 304 T HA 0.455 4.802 4.350 -0.004 0.000 0.249 304 T C 1.662 176.350 174.700 -0.019 0.000 1.000 304 T CA 0.488 62.583 62.100 -0.008 0.000 0.992 304 T CB 0.422 69.279 68.868 -0.017 0.000 1.087 304 T HN 0.582 nan 8.240 nan 0.000 0.489 305 G N 1.186 109.960 108.800 -0.044 0.000 2.179 305 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.260 305 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.260 305 G C 0.065 174.951 174.900 -0.024 0.000 0.977 305 G CA 0.025 45.098 45.100 -0.045 0.000 0.641 305 G HN 0.765 nan 8.290 nan 0.000 0.533 306 V N 1.825 121.730 119.914 -0.015 0.000 2.455 306 V HA 0.340 4.458 4.120 -0.004 0.000 0.273 306 V C 0.369 176.471 176.094 0.015 0.000 1.045 306 V CA -0.530 61.767 62.300 -0.004 0.000 0.976 306 V CB 1.692 33.511 31.823 -0.007 0.000 0.993 306 V HN 0.336 nan 8.190 nan 0.000 0.475 307 D N 4.663 125.073 120.400 0.016 0.000 2.374 307 D HA 0.163 4.801 4.640 -0.004 0.000 0.240 307 D C 0.988 177.309 176.300 0.035 0.000 1.229 307 D CA -0.013 54.007 54.000 0.032 0.000 0.895 307 D CB 1.165 41.977 40.800 0.020 0.000 1.046 307 D HN 0.466 nan 8.370 nan 0.000 0.498 308 L N 4.022 125.281 121.223 0.060 0.000 2.141 308 L HA -0.169 4.169 4.340 -0.004 0.000 0.209 308 L C 2.156 179.025 176.870 -0.003 0.000 1.094 308 L CA 0.512 55.373 54.840 0.036 0.000 0.763 308 L CB -0.145 41.952 42.059 0.062 0.000 0.908 308 L HN 0.518 nan 8.230 nan 0.000 0.437 309 I N -0.046 120.515 120.570 -0.014 0.000 2.233 309 I HA -0.222 3.946 4.170 -0.004 0.000 0.243 309 I C 2.424 178.549 176.117 0.013 0.000 1.093 309 I CA 1.452 62.744 61.300 -0.014 0.000 1.380 309 I CB -1.023 36.947 38.000 -0.051 0.000 1.067 309 I HN 0.280 nan 8.210 nan 0.000 0.413 310 K N 0.615 121.019 120.400 0.007 0.000 2.103 310 K HA -0.179 4.139 4.320 -0.004 0.000 0.207 310 K C 1.947 178.547 176.600 -0.001 0.000 1.048 310 K CA 1.013 57.301 56.287 0.002 0.000 0.930 310 K CB -0.031 32.469 32.500 0.001 0.000 0.716 310 K HN 0.296 nan 8.250 nan 0.000 0.444 311 E N 1.118 121.319 120.200 0.002 0.000 2.106 311 E HA -0.171 4.176 4.350 -0.004 0.000 0.192 311 E C 2.051 178.645 176.600 -0.010 0.000 0.984 311 E CA 1.096 57.495 56.400 -0.002 0.000 0.806 311 E CB -0.061 29.642 29.700 0.006 0.000 0.750 311 E HN 0.391 nan 8.360 nan 0.000 0.458 312 Q N 0.225 120.018 119.800 -0.012 0.000 2.061 312 Q HA -0.104 4.233 4.340 -0.004 0.000 0.204 312 Q C 2.468 178.432 176.000 -0.061 0.000 0.984 312 Q CA 1.068 56.844 55.803 -0.046 0.000 0.846 312 Q CB -0.165 28.546 28.738 -0.046 0.000 0.902 312 Q HN 0.265 nan 8.270 nan 0.000 0.421 313 L N -0.035 121.172 121.223 -0.026 0.000 2.093 313 L HA -0.174 4.163 4.340 -0.004 0.000 0.208 313 L C 2.498 179.347 176.870 -0.036 0.000 1.085 313 L CA 1.095 55.919 54.840 -0.028 0.000 0.755 313 L CB -0.335 41.721 42.059 -0.005 0.000 0.904 313 L HN 0.149 nan 8.230 nan 0.000 0.435 314 R N 0.125 120.609 120.500 -0.028 0.000 2.066 314 R HA -0.079 4.258 4.340 -0.004 0.000 0.232 314 R C 2.325 178.613 176.300 -0.020 0.000 1.131 314 R CA 1.279 57.365 56.100 -0.024 0.000 0.955 314 R CB -0.360 29.930 30.300 -0.016 0.000 0.851 314 R HN 0.276 nan 8.270 nan 0.000 0.432 315 I N 0.744 121.299 120.570 -0.024 0.000 2.127 315 I HA -0.291 3.877 4.170 -0.004 0.000 0.241 315 I C 2.619 178.718 176.117 -0.031 0.000 1.075 315 I CA 1.458 62.743 61.300 -0.026 0.000 1.334 315 I CB -0.438 37.541 38.000 -0.034 0.000 1.040 315 I HN 0.195 nan 8.210 nan 0.000 0.405 316 A N 0.598 123.389 122.820 -0.049 0.000 1.978 316 A HA -0.138 4.179 4.320 -0.004 0.000 0.220 316 A C 2.408 179.986 177.584 -0.010 0.000 1.170 316 A CA 1.792 53.800 52.037 -0.048 0.000 0.636 316 A CB -0.781 18.169 19.000 -0.083 0.000 0.810 316 A HN 0.457 nan 8.150 nan 0.000 0.448 317 A N -1.888 120.927 122.820 -0.007 0.000 2.209 317 A HA 0.381 4.699 4.320 -0.004 0.000 0.212 317 A C 1.802 179.437 177.584 0.085 0.000 1.158 317 A CA 1.310 53.363 52.037 0.026 0.000 0.742 317 A CB -0.902 18.070 19.000 -0.046 0.000 0.790 317 A HN 1.931 nan 8.150 nan 0.000 0.472 318 G N -1.431 107.393 108.800 0.041 0.000 2.131 318 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.223 318 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.223 318 G C -0.042 174.877 174.900 0.031 0.000 0.990 318 G CA 0.229 45.351 45.100 0.038 0.000 0.671 318 G HN 0.610 nan 8.290 nan 0.000 0.521 319 Q N 0.672 120.485 119.800 0.021 0.000 2.227 319 Q HA 0.492 4.830 4.340 -0.004 0.000 0.245 319 Q C -1.989 174.014 176.000 0.006 0.000 0.926 319 Q CA -1.797 54.014 55.803 0.015 0.000 0.895 319 Q CB 1.770 30.513 28.738 0.007 0.000 1.230 319 Q HN 0.281 nan 8.270 nan 0.000 0.450 320 P HA 0.038 nan 4.420 nan 0.000 0.274 320 P C -0.564 176.735 177.300 -0.001 0.000 1.256 320 P CA -0.248 62.853 63.100 0.002 0.000 0.795 320 P CB 0.609 32.310 31.700 0.001 0.000 1.038 321 L N 0.923 122.145 121.223 -0.001 0.000 2.525 321 L HA -0.036 4.301 4.340 -0.004 0.000 0.278 321 L C 2.045 178.910 176.870 -0.009 0.000 1.218 321 L CA 0.231 55.069 54.840 -0.003 0.000 0.878 321 L CB -0.053 42.004 42.059 -0.003 0.000 1.127 321 L HN 0.498 nan 8.230 nan 0.000 0.492 322 S N 3.834 119.528 115.700 -0.010 0.000 2.481 322 S HA 0.016 4.483 4.470 -0.004 0.000 0.231 322 S C 0.466 175.055 174.600 -0.018 0.000 0.996 322 S CA 0.045 58.238 58.200 -0.011 0.000 0.942 322 S CB -0.138 63.056 63.200 -0.009 0.000 0.768 322 S HN 0.498 nan 8.310 nan 0.000 0.520 323 I N -1.593 118.961 120.570 -0.027 0.000 2.730 323 I HA 0.664 4.831 4.170 -0.004 0.000 0.298 323 I C -0.947 175.138 176.117 -0.055 0.000 1.089 323 I CA -1.343 59.932 61.300 -0.043 0.000 1.041 323 I CB 1.789 39.755 38.000 -0.056 0.000 1.235 323 I HN -0.106 nan 8.210 nan 0.000 0.423 324 K N 2.428 122.788 120.400 -0.067 0.000 2.106 324 K HA 0.295 4.612 4.320 -0.004 0.000 0.246 324 K C 0.632 177.154 176.600 -0.129 0.000 0.987 324 K CA -0.602 55.639 56.287 -0.076 0.000 0.904 324 K CB 1.358 33.824 32.500 -0.056 0.000 1.071 324 K HN 0.523 nan 8.250 nan 0.000 0.453 325 Q N 1.805 121.519 119.800 -0.142 0.000 2.077 325 Q HA -0.244 4.094 4.340 -0.004 0.000 0.206 325 Q C 1.606 177.455 176.000 -0.251 0.000 0.989 325 Q CA 2.115 57.782 55.803 -0.228 0.000 0.853 325 Q CB -0.039 28.583 28.738 -0.194 0.000 0.907 325 Q HN 0.651 nan 8.270 nan 0.000 0.418 326 E N -0.076 120.023 120.200 -0.168 0.000 2.331 326 E HA -0.219 4.129 4.350 -0.004 0.000 0.199 326 E C 0.959 177.410 176.600 -0.248 0.000 1.008 326 E CA 1.441 57.753 56.400 -0.146 0.000 0.843 326 E CB -0.208 29.460 29.700 -0.054 0.000 0.761 326 E HN 0.641 nan 8.360 nan 0.000 0.507 327 E N 0.784 120.823 120.200 -0.269 0.000 2.474 327 E HA 0.104 4.451 4.350 -0.004 0.000 0.194 327 E C -0.006 176.307 176.600 -0.478 0.000 1.041 327 E CA -0.052 56.178 56.400 -0.284 0.000 0.874 327 E CB 0.832 30.463 29.700 -0.115 0.000 0.914 327 E HN -0.001 nan 8.360 nan 0.000 0.498 328 V N 2.278 121.890 119.914 -0.503 0.000 2.408 328 V HA 0.128 4.245 4.120 -0.004 0.000 0.267 328 V C -0.603 175.182 176.094 -0.514 0.000 1.047 328 V CA -0.072 61.986 62.300 -0.403 0.000 0.937 328 V CB 0.123 31.759 31.823 -0.311 0.000 0.999 328 V HN 0.185 nan 8.190 nan 0.000 0.472 329 H N 2.002 121.045 119.070 -0.046 0.000 2.667 329 H HA 0.509 5.062 4.556 -0.004 0.000 0.353 329 H C -0.621 174.704 175.328 -0.005 0.000 1.072 329 H CA -0.876 55.159 56.048 -0.021 0.000 1.214 329 H CB 1.961 31.718 29.762 -0.008 0.000 1.600 329 H HN 0.434 nan 8.280 nan 0.000 0.527 330 V N 3.815 123.805 119.914 0.127 0.000 2.470 330 V HA 0.207 4.324 4.120 -0.004 0.000 0.276 330 V C 0.251 176.409 176.094 0.106 0.000 1.040 330 V CA 0.080 62.434 62.300 0.090 0.000 1.008 330 V CB 0.462 32.324 31.823 0.066 0.000 0.990 330 V HN 0.685 nan 8.190 nan 0.000 0.477 331 R N 3.754 124.326 120.500 0.120 0.000 2.514 331 R HA 0.602 4.940 4.340 -0.004 0.000 0.296 331 R C 0.365 176.810 176.300 0.242 0.000 1.012 331 R CA 0.517 56.704 56.100 0.146 0.000 0.897 331 R CB 1.586 31.967 30.300 0.135 0.000 1.184 331 R HN 1.011 nan 8.270 nan 0.000 0.440 332 G N 2.281 111.176 108.800 0.159 0.000 2.562 332 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.250 332 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.250 332 G C -1.158 173.785 174.900 0.070 0.000 1.269 332 G CA 0.251 45.377 45.100 0.044 0.000 0.919 332 G HN 0.829 nan 8.290 nan 0.000 0.574 333 H N -0.807 118.150 119.070 -0.188 0.000 2.996 333 H HA 0.699 5.252 4.556 -0.005 0.000 0.368 333 H C -0.095 175.209 175.328 -0.041 0.000 1.185 333 H CA 0.410 56.408 56.048 -0.083 0.000 1.160 333 H CB 1.644 31.331 29.762 -0.126 0.000 1.820 333 H HN 1.433 nan 8.280 nan 0.000 0.547 334 A N 3.109 125.909 122.820 -0.033 0.000 2.414 334 A HA 0.691 5.008 4.320 -0.004 0.000 0.306 334 A C -1.509 176.137 177.584 0.102 0.000 1.054 334 A CA -0.575 51.524 52.037 0.103 0.000 0.724 334 A CB 1.433 20.501 19.000 0.113 0.000 1.267 334 A HN 0.414 nan 8.150 nan 0.000 0.418 335 V N 1.338 121.342 119.914 0.149 0.000 2.656 335 V HA 0.554 4.671 4.120 -0.004 0.000 0.307 335 V C -0.272 175.890 176.094 0.114 0.000 1.051 335 V CA -0.525 61.875 62.300 0.166 0.000 0.893 335 V CB 1.726 33.691 31.823 0.238 0.000 0.999 335 V HN 0.983 nan 8.190 nan 0.000 0.426 336 E N 2.766 123.020 120.200 0.089 0.000 2.176 336 E HA 0.506 4.853 4.350 -0.004 0.000 0.267 336 E C -1.547 175.088 176.600 0.058 0.000 0.893 336 E CA -0.424 56.011 56.400 0.059 0.000 0.761 336 E CB 1.600 31.309 29.700 0.015 0.000 1.133 336 E HN 0.752 nan 8.360 nan 0.000 0.409 337 C N 4.976 124.317 119.300 0.069 0.000 2.281 337 C HA 0.446 4.903 4.460 -0.004 0.000 0.323 337 C C 0.138 175.172 174.990 0.075 0.000 1.270 337 C CA -0.686 58.370 59.018 0.063 0.000 1.559 337 C CB 0.067 27.850 27.740 0.073 0.000 2.239 337 C HN 0.731 nan 8.230 nan 0.000 0.488 338 R N 3.156 123.688 120.500 0.053 0.000 2.389 338 R HA 0.420 4.758 4.340 -0.004 0.000 0.295 338 R C -0.418 175.934 176.300 0.087 0.000 1.075 338 R CA -0.147 55.984 56.100 0.052 0.000 1.005 338 R CB 0.490 30.809 30.300 0.032 0.000 0.987 338 R HN 0.545 nan 8.270 nan 0.000 0.452 339 I N 3.403 124.038 120.570 0.108 0.000 2.321 339 I HA 0.234 4.401 4.170 -0.004 0.000 0.291 339 I C -0.280 175.908 176.117 0.118 0.000 0.998 339 I CA -0.644 60.746 61.300 0.151 0.000 1.227 339 I CB 1.115 39.281 38.000 0.276 0.000 1.368 339 I HN 0.593 nan 8.210 nan 0.000 0.466 340 N N 3.661 122.427 118.700 0.109 0.000 2.269 340 N HA 0.611 5.348 4.740 -0.004 0.000 0.304 340 N C -0.308 175.253 175.510 0.086 0.000 1.072 340 N CA -0.655 52.454 53.050 0.097 0.000 0.802 340 N CB 2.145 40.690 38.487 0.097 0.000 1.348 340 N HN 0.679 nan 8.380 nan 0.000 0.484 341 A N 1.806 124.674 122.820 0.080 0.000 2.922 341 A HA 0.218 4.536 4.320 -0.004 0.000 0.298 341 A C -0.246 177.362 177.584 0.041 0.000 1.588 341 A CA -0.116 51.955 52.037 0.057 0.000 1.288 341 A CB -0.762 18.273 19.000 0.057 0.000 1.130 341 A HN 0.766 nan 8.150 nan 0.000 0.557 342 E N 1.177 121.393 120.200 0.026 0.000 2.356 342 E HA 0.350 4.698 4.350 -0.004 0.000 0.275 342 E C -1.580 174.988 176.600 -0.055 0.000 0.904 342 E CA -0.967 55.435 56.400 0.004 0.000 0.757 342 E CB 1.264 30.990 29.700 0.043 0.000 1.232 342 E HN 0.194 nan 8.360 nan 0.000 0.442 343 D N 2.735 123.082 120.400 -0.088 0.000 2.348 343 D HA 0.110 4.747 4.640 -0.004 0.000 0.253 343 D C -1.591 174.525 176.300 -0.307 0.000 1.161 343 D CA -2.114 51.801 54.000 -0.142 0.000 0.876 343 D CB 1.598 42.333 40.800 -0.109 0.000 1.160 343 D HN 0.230 nan 8.370 nan 0.000 0.459 344 P HA -0.010 nan 4.420 nan 0.000 0.223 344 P C 0.397 177.272 177.300 -0.709 0.000 1.151 344 P CA 0.875 63.646 63.100 -0.548 0.000 0.787 344 P CB 0.390 31.927 31.700 -0.273 0.000 0.788 345 N N -1.326 117.141 118.700 -0.389 0.000 2.290 345 N HA -0.078 4.659 4.740 -0.004 0.000 0.179 345 N C 1.639 177.043 175.510 -0.177 0.000 1.016 345 N CA 1.670 54.580 53.050 -0.233 0.000 0.871 345 N CB -0.596 37.824 38.487 -0.113 0.000 0.987 345 N HN 0.209 nan 8.380 nan 0.000 0.431 346 T N -3.132 111.314 114.554 -0.180 0.000 3.040 346 T HA 0.115 4.462 4.350 -0.004 0.000 0.252 346 T C 0.509 175.276 174.700 0.113 0.000 1.064 346 T CA -0.049 62.041 62.100 -0.016 0.000 1.110 346 T CB -0.280 68.579 68.868 -0.015 0.000 0.921 346 T HN 0.164 nan 8.240 nan 0.000 0.480 347 F N 0.143 120.093 119.950 0.001 0.000 2.914 347 F HA -0.147 4.377 4.527 -0.005 0.000 0.304 347 F C 0.249 176.054 175.800 0.007 0.000 0.712 347 F CA -0.046 57.957 58.000 0.004 0.000 1.211 347 F CB -2.232 36.769 39.000 0.001 0.000 1.515 347 F HN 0.267 nan 8.300 nan 0.000 0.350 348 L N 0.977 122.256 121.223 0.093 0.000 2.379 348 L HA 0.453 4.791 4.340 -0.004 0.000 0.269 348 L C -1.784 175.108 176.870 0.037 0.000 1.084 348 L CA -1.994 52.883 54.840 0.062 0.000 0.802 348 L CB 0.588 42.667 42.059 0.033 0.000 1.175 348 L HN -0.362 nan 8.230 nan 0.000 0.448 349 P HA -0.050 nan 4.420 nan 0.000 0.265 349 P C -0.698 176.602 177.300 0.001 0.000 1.193 349 P CA 0.104 63.220 63.100 0.027 0.000 0.765 349 P CB 0.638 32.355 31.700 0.028 0.000 0.823 350 S N 3.821 119.521 115.700 0.000 0.000 2.457 350 S HA 0.370 4.838 4.470 -0.004 0.000 0.216 350 S C -2.241 172.348 174.600 -0.019 0.000 1.392 350 S CA -1.803 56.387 58.200 -0.016 0.000 1.102 350 S CB -0.406 62.783 63.200 -0.018 0.000 1.114 350 S HN 0.220 nan 8.310 nan 0.000 0.484 351 P HA 0.641 nan 4.420 nan 0.000 0.274 351 P C 0.364 177.629 177.300 -0.060 0.000 1.256 351 P CA 0.139 63.209 63.100 -0.051 0.000 0.795 351 P CB 0.822 32.470 31.700 -0.087 0.000 1.038 352 G N -0.749 108.003 108.800 -0.079 0.000 2.371 352 G HA2 0.100 4.057 3.960 -0.004 0.000 0.298 352 G HA3 0.100 4.057 3.960 -0.004 0.000 0.298 352 G C -1.716 173.116 174.900 -0.114 0.000 1.307 352 G CA -0.824 44.226 45.100 -0.082 0.000 0.922 352 G HN 0.652 nan 8.290 nan 0.000 0.565 353 K N 0.050 120.393 120.400 -0.095 0.000 2.201 353 K HA 0.585 4.902 4.320 -0.004 0.000 0.278 353 K C 0.043 176.605 176.600 -0.064 0.000 1.027 353 K CA -0.647 55.575 56.287 -0.108 0.000 0.909 353 K CB 0.570 33.027 32.500 -0.072 0.000 1.062 353 K HN 0.362 nan 8.250 nan 0.000 0.465 354 I N 4.580 125.109 120.570 -0.068 0.000 2.379 354 I HA -0.018 4.149 4.170 -0.004 0.000 0.290 354 I C 1.587 177.725 176.117 0.035 0.000 1.063 354 I CA -0.158 61.143 61.300 0.002 0.000 1.351 354 I CB 1.368 39.375 38.000 0.012 0.000 1.410 354 I HN 0.819 nan 8.210 nan 0.000 0.505 355 T N 2.890 117.475 114.554 0.052 0.000 2.976 355 T HA 0.052 4.399 4.350 -0.004 0.000 0.257 355 T C 0.909 175.662 174.700 0.088 0.000 1.051 355 T CA 0.228 62.362 62.100 0.058 0.000 1.141 355 T CB 0.181 69.072 68.868 0.038 0.000 0.881 355 T HN 0.534 nan 8.240 nan 0.000 0.461 356 R N -0.269 120.296 120.500 0.110 0.000 2.574 356 R HA 0.605 4.942 4.340 -0.004 0.000 0.288 356 R C -2.275 174.151 176.300 0.209 0.000 1.004 356 R CA -1.064 55.112 56.100 0.126 0.000 0.895 356 R CB 1.553 31.894 30.300 0.068 0.000 1.191 356 R HN 0.318 nan 8.270 nan 0.000 0.444 357 F N 3.526 123.521 119.950 0.074 0.000 2.557 357 F HA 0.422 4.947 4.527 -0.004 0.000 0.316 357 F C -1.573 174.287 175.800 0.100 0.000 1.141 357 F CA -0.624 57.420 58.000 0.073 0.000 0.922 357 F CB 1.638 40.688 39.000 0.083 0.000 1.194 357 F HN 0.705 nan 8.300 nan 0.000 0.443 358 H N 4.312 122.737 119.070 -1.075 0.000 2.840 358 H HA 0.717 5.269 4.556 -0.005 0.000 0.340 358 H C -1.238 173.371 175.328 -1.198 0.000 1.004 358 H CA -0.351 55.127 56.048 -0.950 0.000 1.288 358 H CB 1.700 31.199 29.762 -0.437 0.000 1.607 358 H HN 0.867 nan 8.280 nan 0.000 0.522 359 A N 6.205 128.105 122.820 -1.534 0.000 2.327 359 A HA 0.494 4.811 4.320 -0.004 0.000 0.283 359 A C -2.331 174.775 177.584 -0.795 0.000 1.127 359 A CA -1.438 49.896 52.037 -1.172 0.000 0.810 359 A CB 0.033 18.522 19.000 -0.852 0.000 1.066 359 A HN 0.614 nan 8.150 nan 0.000 0.492 360 P HA 0.486 nan 4.420 nan 0.000 0.274 360 P C 0.192 177.395 177.300 -0.161 0.000 1.246 360 P CA 0.103 63.045 63.100 -0.264 0.000 0.795 360 P CB 1.388 32.984 31.700 -0.173 0.000 1.006 361 G N -1.796 106.967 108.800 -0.062 0.000 2.921 361 G HA2 0.729 4.686 3.960 -0.004 0.000 0.291 361 G HA3 0.729 4.686 3.960 -0.004 0.000 0.291 361 G C -0.540 174.389 174.900 0.048 0.000 1.370 361 G CA -0.517 44.584 45.100 0.002 0.000 0.847 361 G HN 0.826 nan 8.290 nan 0.000 0.532 362 G N -1.965 106.884 108.800 0.082 0.000 2.479 362 G HA2 0.382 4.339 3.960 -0.004 0.000 0.686 362 G HA3 0.382 4.339 3.960 -0.004 0.000 0.686 362 G C -0.820 174.207 174.900 0.212 0.000 1.295 362 G CA -0.394 44.782 45.100 0.126 0.000 0.922 362 G HN 1.408 nan 8.290 nan 0.000 0.582 363 F N 2.140 122.121 119.950 0.051 0.000 2.543 363 F HA 0.467 4.996 4.527 0.003 0.000 0.375 363 F C 1.620 177.478 175.800 0.096 0.000 1.075 363 F CA 0.759 58.801 58.000 0.069 0.000 1.225 363 F CB 0.585 39.622 39.000 0.062 0.000 1.099 363 F HN 2.191 nan 8.300 nan 0.000 0.561 364 G N 3.859 112.683 108.800 0.040 0.000 2.148 364 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.254 364 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.254 364 G C -0.445 174.504 174.900 0.082 0.000 0.981 364 G CA 0.158 45.246 45.100 -0.021 0.000 0.670 364 G HN 0.758 nan 8.290 nan 0.000 0.528 365 V N 0.856 120.837 119.914 0.111 0.000 2.394 365 V HA 0.686 4.803 4.120 -0.004 0.000 0.282 365 V C 0.589 176.764 176.094 0.136 0.000 1.031 365 V CA -0.524 61.846 62.300 0.117 0.000 0.881 365 V CB 1.598 33.482 31.823 0.101 0.000 0.982 365 V HN 0.458 nan 8.190 nan 0.000 0.451 366 R N 4.825 125.417 120.500 0.153 0.000 2.513 366 R HA 0.342 4.679 4.340 -0.004 0.000 0.301 366 R C -1.596 174.857 176.300 0.255 0.000 0.968 366 R CA -0.606 55.591 56.100 0.161 0.000 0.872 366 R CB 1.591 31.946 30.300 0.091 0.000 1.177 366 R HN 0.854 nan 8.270 nan 0.000 0.444 367 W N 6.486 127.810 121.300 0.040 0.000 2.411 367 W HA 0.330 4.987 4.660 -0.005 0.000 0.317 367 W C -1.257 175.293 176.519 0.051 0.000 1.030 367 W CA -0.595 56.782 57.345 0.054 0.000 1.239 367 W CB 1.691 31.193 29.460 0.070 0.000 1.304 367 W HN 0.517 nan 8.180 nan 0.000 0.437 368 E N 4.731 124.626 120.200 -0.508 0.000 2.121 368 E HA 0.262 4.609 4.350 -0.004 0.000 0.255 368 E C -0.917 175.233 176.600 -0.750 0.000 0.906 368 E CA -0.088 56.031 56.400 -0.468 0.000 0.745 368 E CB 1.743 31.295 29.700 -0.248 0.000 1.155 368 E HN 0.325 nan 8.360 nan 0.000 0.424 369 S N 1.509 116.779 115.700 -0.718 0.000 2.543 369 S HA 0.189 4.656 4.470 -0.004 0.000 0.274 369 S C 0.226 174.691 174.600 -0.225 0.000 1.149 369 S CA -0.652 57.217 58.200 -0.551 0.000 0.866 369 S CB 0.599 63.241 63.200 -0.930 0.000 1.111 369 S HN 0.593 nan 8.310 nan 0.000 0.457 370 H N 3.182 122.111 119.070 -0.235 0.000 2.563 370 H HA 0.294 4.847 4.556 -0.005 0.000 0.264 370 H C 1.079 176.263 175.328 -0.240 0.000 0.957 370 H CA 0.218 56.155 56.048 -0.185 0.000 1.173 370 H CB -0.700 28.942 29.762 -0.200 0.000 1.420 370 H HN 0.679 nan 8.280 nan 0.000 0.551 371 I N 0.076 120.219 120.570 -0.713 0.000 2.836 371 I HA 0.296 4.463 4.170 -0.004 0.000 0.285 371 I C -0.635 175.203 176.117 -0.465 0.000 1.174 371 I CA -0.703 60.177 61.300 -0.699 0.000 1.405 371 I CB 0.478 38.105 38.000 -0.621 0.000 1.385 371 I HN 0.065 nan 8.210 nan 0.000 0.594 372 Y N 3.062 123.150 120.300 -0.354 0.000 2.638 372 Y HA 0.761 5.308 4.550 -0.005 0.000 0.335 372 Y C -0.551 175.398 175.900 0.082 0.000 1.155 372 Y CA -1.531 56.511 58.100 -0.097 0.000 1.046 372 Y CB 0.504 38.972 38.460 0.013 0.000 1.303 372 Y HN 0.818 nan 8.280 nan 0.000 0.460 373 A N 1.111 124.165 122.820 0.390 0.000 2.492 373 A HA 0.477 4.795 4.320 -0.004 0.000 0.254 373 A C 1.338 179.073 177.584 0.252 0.000 1.091 373 A CA 0.855 53.064 52.037 0.288 0.000 0.768 373 A CB -1.197 17.975 19.000 0.286 0.000 1.028 373 A HN 2.234 nan 8.150 nan 0.000 0.498 374 G N 0.752 109.625 108.800 0.121 0.000 2.213 374 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.226 374 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.226 374 G C 0.187 175.083 174.900 -0.006 0.000 0.992 374 G CA 0.331 45.491 45.100 0.100 0.000 0.632 374 G HN 1.537 nan 8.290 nan 0.000 0.511 375 Y N 2.922 122.980 120.300 -0.403 0.000 2.425 375 Y HA 0.526 5.073 4.550 -0.004 0.000 0.331 375 Y C 0.427 176.174 175.900 -0.255 0.000 1.157 375 Y CA 0.777 58.523 58.100 -0.591 0.000 1.372 375 Y CB 0.905 38.639 38.460 -1.210 0.000 1.253 375 Y HN 0.081 nan 8.280 nan 0.000 0.536 376 T N 6.544 120.516 114.554 -0.969 0.000 2.758 376 T HA 0.336 4.683 4.350 -0.004 0.000 0.285 376 T C -0.717 173.385 174.700 -0.997 0.000 0.981 376 T CA -0.670 61.009 62.100 -0.702 0.000 0.965 376 T CB 0.632 69.306 68.868 -0.323 0.000 0.927 376 T HN 0.477 nan 8.240 nan 0.000 0.448 377 V N 7.302 126.890 119.914 -0.544 0.000 2.446 377 V HA 0.178 4.295 4.120 -0.004 0.000 0.276 377 V C -1.917 174.121 176.094 -0.094 0.000 1.030 377 V CA -1.492 60.674 62.300 -0.223 0.000 1.033 377 V CB -0.099 31.700 31.823 -0.039 0.000 0.993 377 V HN 0.702 nan 8.190 nan 0.000 0.477 378 P HA 0.250 nan 4.420 nan 0.000 0.275 378 P C -2.062 175.230 177.300 -0.015 0.000 1.228 378 P CA -1.729 61.437 63.100 0.109 0.000 0.786 378 P CB 0.273 32.222 31.700 0.415 0.000 0.927 379 P HA -0.003 nan 4.420 nan 0.000 0.249 379 P C 0.433 177.466 177.300 -0.446 0.000 1.229 379 P CA 0.839 63.721 63.100 -0.365 0.000 0.788 379 P CB -0.052 31.380 31.700 -0.448 0.000 1.072 380 Y N -1.348 118.776 120.300 -0.293 0.000 2.475 380 Y HA 0.024 4.571 4.550 -0.005 0.000 0.289 380 Y C 1.203 176.698 175.900 -0.675 0.000 1.121 380 Y CA 0.428 58.173 58.100 -0.592 0.000 1.257 380 Y CB -0.526 37.388 38.460 -0.909 0.000 1.026 380 Y HN -0.067 nan 8.280 nan 0.000 0.555 381 Y N -0.672 119.774 120.300 0.243 0.000 2.833 381 Y HA 0.217 4.764 4.550 -0.004 0.000 0.323 381 Y C 0.476 176.451 175.900 0.125 0.000 1.220 381 Y CA -2.042 56.183 58.100 0.209 0.000 1.174 381 Y CB -0.071 38.538 38.460 0.250 0.000 1.404 381 Y HN -0.178 nan 8.280 nan 0.000 0.607 382 D N -0.183 120.382 120.400 0.276 0.000 2.361 382 D HA -0.050 4.587 4.640 -0.004 0.000 0.239 382 D C 0.929 177.322 176.300 0.156 0.000 1.200 382 D CA 0.583 54.677 54.000 0.157 0.000 0.915 382 D CB 1.446 42.306 40.800 0.099 0.000 1.170 382 D HN 0.628 nan 8.370 nan 0.000 0.444 383 S N 1.364 117.133 115.700 0.116 0.000 2.489 383 S HA -0.088 4.380 4.470 -0.004 0.000 0.228 383 S C 1.379 176.050 174.600 0.120 0.000 0.995 383 S CA -0.230 58.035 58.200 0.109 0.000 0.934 383 S CB -0.336 62.918 63.200 0.089 0.000 0.771 383 S HN 0.600 nan 8.310 nan 0.000 0.522 384 M N 2.683 122.356 119.600 0.122 0.000 2.307 384 M HA 0.212 4.689 4.480 -0.004 0.000 0.346 384 M C 0.669 177.065 176.300 0.160 0.000 1.552 384 M CA 0.070 55.441 55.300 0.118 0.000 1.116 384 M CB 0.353 33.010 32.600 0.094 0.000 1.889 384 M HN 0.512 nan 8.290 nan 0.000 0.460 385 I N 1.462 122.106 120.570 0.122 0.000 4.070 385 I HA 0.582 4.750 4.170 -0.004 0.000 0.328 385 I C 0.590 176.675 176.117 -0.055 0.000 1.298 385 I CA -0.152 61.197 61.300 0.082 0.000 1.173 385 I CB 0.406 38.435 38.000 0.047 0.000 1.051 385 I HN 0.648 nan 8.210 nan 0.000 0.409 386 G N 1.136 109.902 108.800 -0.058 0.000 2.451 386 G HA2 0.482 4.440 3.960 -0.004 0.000 0.292 386 G HA3 0.482 4.440 3.960 -0.004 0.000 0.292 386 G C -1.994 172.770 174.900 -0.226 0.000 1.427 386 G CA -0.933 43.980 45.100 -0.311 0.000 0.792 386 G HN 0.073 nan 8.290 nan 0.000 0.498 387 K N -0.136 120.028 120.400 -0.393 0.000 2.507 387 K HA 0.558 4.876 4.320 -0.004 0.000 0.251 387 K C -1.600 174.976 176.600 -0.040 0.000 0.943 387 K CA -0.846 55.356 56.287 -0.141 0.000 0.794 387 K CB 2.894 35.322 32.500 -0.119 0.000 1.188 387 K HN 0.320 nan 8.250 nan 0.000 0.428 388 L N 4.431 125.766 121.223 0.187 0.000 2.287 388 L HA 0.519 4.856 4.340 -0.004 0.000 0.287 388 L C -1.452 175.521 176.870 0.171 0.000 1.022 388 L CA -0.572 54.461 54.840 0.321 0.000 0.814 388 L CB 0.823 43.105 42.059 0.372 0.000 1.217 388 L HN 0.540 nan 8.230 nan 0.000 0.420 389 I N 4.968 125.631 120.570 0.154 0.000 2.447 389 I HA 0.419 4.586 4.170 -0.004 0.000 0.287 389 I C -0.796 175.394 176.117 0.121 0.000 1.023 389 I CA -0.093 61.270 61.300 0.105 0.000 1.083 389 I CB 1.649 39.679 38.000 0.051 0.000 1.245 389 I HN 0.467 nan 8.210 nan 0.000 0.434 390 C N 5.263 124.634 119.300 0.120 0.000 2.379 390 C HA 0.556 5.013 4.460 -0.004 0.000 0.323 390 C C -0.431 174.641 174.990 0.135 0.000 1.262 390 C CA -0.851 58.236 59.018 0.115 0.000 1.581 390 C CB 0.775 28.568 27.740 0.088 0.000 2.221 390 C HN 0.701 nan 8.230 nan 0.000 0.497 391 Y N 1.593 121.881 120.300 -0.021 0.000 2.487 391 Y HA 0.798 5.344 4.550 -0.006 0.000 0.337 391 Y C 0.192 176.034 175.900 -0.097 0.000 1.076 391 Y CA 0.128 58.201 58.100 -0.044 0.000 1.115 391 Y CB 1.613 40.033 38.460 -0.066 0.000 1.235 391 Y HN 0.838 nan 8.280 nan 0.000 0.468 392 G N 3.069 111.285 108.800 -0.973 0.000 2.677 392 G HA2 0.201 4.159 3.960 -0.004 0.000 0.291 392 G HA3 0.201 4.159 3.960 -0.004 0.000 0.291 392 G C -0.558 173.810 174.900 -0.888 0.000 1.435 392 G CA -0.577 44.061 45.100 -0.769 0.000 0.826 392 G HN 0.660 nan 8.290 nan 0.000 0.491 393 E N -0.513 119.400 120.200 -0.478 0.000 2.401 393 E HA -0.087 4.260 4.350 -0.004 0.000 0.199 393 E C 0.359 176.857 176.600 -0.171 0.000 1.023 393 E CA 1.091 57.337 56.400 -0.257 0.000 0.859 393 E CB -0.254 29.386 29.700 -0.100 0.000 0.780 393 E HN 0.547 nan 8.360 nan 0.000 0.523 394 N N -1.288 117.298 118.700 -0.190 0.000 2.823 394 N HA 0.152 4.889 4.740 -0.004 0.000 0.251 394 N C 0.108 175.493 175.510 -0.209 0.000 1.392 394 N CA -0.792 52.170 53.050 -0.146 0.000 0.864 394 N CB 1.060 39.471 38.487 -0.126 0.000 1.481 394 N HN -0.189 nan 8.380 nan 0.000 0.508 395 R N -0.344 119.937 120.500 -0.365 0.000 2.096 395 R HA -0.185 4.153 4.340 -0.004 0.000 0.240 395 R C 0.225 176.328 176.300 -0.329 0.000 1.139 395 R CA 2.252 57.970 56.100 -0.637 0.000 0.952 395 R CB -0.432 29.331 30.300 -0.894 0.000 0.854 395 R HN 0.659 nan 8.270 nan 0.000 0.436 396 D N -0.369 119.888 120.400 -0.238 0.000 2.123 396 D HA -0.139 4.498 4.640 -0.004 0.000 0.196 396 D C 1.934 178.171 176.300 -0.105 0.000 0.992 396 D CA 1.287 55.197 54.000 -0.150 0.000 0.833 396 D CB -0.185 40.544 40.800 -0.118 0.000 0.954 396 D HN 0.129 nan 8.370 nan 0.000 0.455 397 V N 1.519 121.361 119.914 -0.120 0.000 2.307 397 V HA -0.225 3.892 4.120 -0.004 0.000 0.245 397 V C 2.585 178.623 176.094 -0.094 0.000 1.045 397 V CA 1.731 63.968 62.300 -0.105 0.000 1.024 397 V CB -0.843 30.899 31.823 -0.134 0.000 0.651 397 V HN 0.175 nan 8.190 nan 0.000 0.449 398 A N 0.123 122.877 122.820 -0.111 0.000 1.883 398 A HA -0.226 4.092 4.320 -0.004 0.000 0.217 398 A C 2.179 179.777 177.584 0.024 0.000 1.186 398 A CA 2.240 54.252 52.037 -0.042 0.000 0.624 398 A CB -0.614 18.398 19.000 0.019 0.000 0.822 398 A HN 0.523 nan 8.150 nan 0.000 0.444 399 I N -0.392 120.192 120.570 0.023 0.000 2.226 399 I HA -0.258 3.909 4.170 -0.004 0.000 0.245 399 I C 2.959 179.115 176.117 0.065 0.000 1.100 399 I CA 1.023 62.378 61.300 0.092 0.000 1.374 399 I CB -0.357 37.704 38.000 0.101 0.000 1.057 399 I HN 0.357 nan 8.210 nan 0.000 0.413 400 A N 0.838 123.671 122.820 0.023 0.000 1.902 400 A HA -0.195 4.122 4.320 -0.004 0.000 0.217 400 A C 2.391 179.990 177.584 0.025 0.000 1.181 400 A CA 1.494 53.543 52.037 0.020 0.000 0.623 400 A CB -0.544 18.456 19.000 0.001 0.000 0.818 400 A HN 0.308 nan 8.150 nan 0.000 0.443 401 R N -1.895 118.615 120.500 0.018 0.000 2.115 401 R HA -0.064 4.273 4.340 -0.004 0.000 0.230 401 R C 2.137 178.464 176.300 0.044 0.000 1.111 401 R CA 1.508 57.624 56.100 0.026 0.000 0.976 401 R CB -0.306 30.000 30.300 0.010 0.000 0.870 401 R HN 0.560 nan 8.270 nan 0.000 0.445 402 M N 1.266 120.900 119.600 0.057 0.000 2.099 402 M HA -0.126 4.351 4.480 -0.004 0.000 0.262 402 M C 1.571 177.903 176.300 0.054 0.000 1.067 402 M CA 1.787 57.129 55.300 0.069 0.000 1.124 402 M CB 0.045 32.700 32.600 0.092 0.000 1.353 402 M HN -0.134 nan 8.290 nan 0.000 0.410 403 K N -0.122 120.309 120.400 0.051 0.000 2.044 403 K HA -0.185 4.132 4.320 -0.004 0.000 0.210 403 K C 1.776 178.393 176.600 0.028 0.000 1.049 403 K CA 2.173 58.483 56.287 0.039 0.000 0.927 403 K CB -0.597 31.927 32.500 0.041 0.000 0.713 403 K HN 0.588 nan 8.250 nan 0.000 0.443 404 N N 0.489 119.205 118.700 0.027 0.000 2.142 404 N HA -0.128 4.609 4.740 -0.004 0.000 0.186 404 N C 1.936 177.454 175.510 0.012 0.000 1.023 404 N CA 0.744 53.806 53.050 0.019 0.000 0.852 404 N CB -0.133 38.368 38.487 0.023 0.000 0.998 404 N HN 0.176 nan 8.380 nan 0.000 0.424 405 A N 1.465 124.297 122.820 0.019 0.000 1.902 405 A HA -0.083 4.234 4.320 -0.004 0.000 0.217 405 A C 2.165 179.740 177.584 -0.014 0.000 1.181 405 A CA 1.054 53.094 52.037 0.005 0.000 0.623 405 A CB -0.750 18.271 19.000 0.034 0.000 0.818 405 A HN 0.164 nan 8.150 nan 0.000 0.443 406 L N -0.921 120.308 121.223 0.009 0.000 2.131 406 L HA -0.237 4.100 4.340 -0.004 0.000 0.210 406 L C 2.800 179.665 176.870 -0.009 0.000 1.092 406 L CA 1.447 56.292 54.840 0.007 0.000 0.759 406 L CB -0.432 41.642 42.059 0.026 0.000 0.903 406 L HN 0.477 nan 8.230 nan 0.000 0.435 407 Q N -0.534 119.262 119.800 -0.006 0.000 2.230 407 Q HA -0.179 4.158 4.340 -0.004 0.000 0.202 407 Q C 1.891 177.877 176.000 -0.023 0.000 0.963 407 Q CA 1.059 56.855 55.803 -0.010 0.000 0.866 407 Q CB 0.102 28.838 28.738 -0.003 0.000 0.931 407 Q HN 0.528 nan 8.270 nan 0.000 0.452 408 E N 0.070 120.251 120.200 -0.032 0.000 2.318 408 E HA -0.037 4.311 4.350 -0.004 0.000 0.193 408 E C -0.097 176.464 176.600 -0.066 0.000 0.998 408 E CA -0.207 56.173 56.400 -0.033 0.000 0.859 408 E CB 0.299 29.982 29.700 -0.028 0.000 0.812 408 E HN 0.082 nan 8.360 nan 0.000 0.492 409 L N 2.050 123.203 121.223 -0.116 0.000 2.477 409 L HA 0.139 4.476 4.340 -0.004 0.000 0.272 409 L C -0.678 176.127 176.870 -0.109 0.000 1.157 409 L CA 0.667 55.391 54.840 -0.194 0.000 0.889 409 L CB 0.179 42.131 42.059 -0.178 0.000 1.158 409 L HN -0.078 nan 8.230 nan 0.000 0.473 410 I N 7.028 127.515 120.570 -0.139 0.000 2.382 410 I HA 0.366 4.533 4.170 -0.004 0.000 0.286 410 I C -0.577 175.576 176.117 0.060 0.000 1.002 410 I CA -0.219 61.055 61.300 -0.044 0.000 1.135 410 I CB 1.223 39.196 38.000 -0.045 0.000 1.288 410 I HN 0.482 nan 8.210 nan 0.000 0.448 411 I N 5.314 125.961 120.570 0.128 0.000 2.583 411 I HA 0.289 4.457 4.170 -0.004 0.000 0.276 411 I C -1.115 175.073 176.117 0.118 0.000 1.089 411 I CA -0.483 60.943 61.300 0.211 0.000 1.103 411 I CB 0.872 39.012 38.000 0.233 0.000 1.209 411 I HN 0.403 nan 8.210 nan 0.000 0.484 412 D N 3.352 123.815 120.400 0.105 0.000 2.277 412 D HA 0.607 5.245 4.640 -0.004 0.000 0.250 412 D C 1.114 177.445 176.300 0.052 0.000 1.032 412 D CA 0.387 54.424 54.000 0.062 0.000 0.947 412 D CB 2.018 42.847 40.800 0.048 0.000 1.159 412 D HN 0.709 nan 8.370 nan 0.000 0.460 413 G N 0.033 108.850 108.800 0.028 0.000 2.234 413 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.235 413 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.235 413 G C 0.277 175.178 174.900 0.003 0.000 0.997 413 G CA 0.439 45.547 45.100 0.013 0.000 0.623 413 G HN 0.633 nan 8.290 nan 0.000 0.514 414 I N -2.996 117.581 120.570 0.010 0.000 2.994 414 I HA 0.767 4.935 4.170 -0.004 0.000 0.306 414 I C -0.377 175.746 176.117 0.010 0.000 1.195 414 I CA -1.627 59.675 61.300 0.003 0.000 1.001 414 I CB 1.659 39.660 38.000 0.002 0.000 1.244 414 I HN -0.091 nan 8.210 nan 0.000 0.437 415 K N 2.230 122.629 120.400 -0.002 0.000 2.218 415 K HA 0.566 4.883 4.320 -0.004 0.000 0.276 415 K C -0.218 176.386 176.600 0.007 0.000 1.022 415 K CA -0.324 55.959 56.287 -0.007 0.000 0.946 415 K CB 1.398 33.881 32.500 -0.029 0.000 1.000 415 K HN 0.877 nan 8.250 nan 0.000 0.468 416 T N -1.802 112.759 114.554 0.012 0.000 2.838 416 T HA 0.219 4.567 4.350 -0.004 0.000 0.292 416 T C 0.293 175.005 174.700 0.019 0.000 1.113 416 T CA -1.040 61.081 62.100 0.034 0.000 1.008 416 T CB 0.974 69.882 68.868 0.068 0.000 1.259 416 T HN 0.593 nan 8.240 nan 0.000 0.520 417 N N 0.283 119.008 118.700 0.042 0.000 2.276 417 N HA 0.066 4.804 4.740 -0.004 0.000 0.212 417 N C 1.335 176.876 175.510 0.051 0.000 1.127 417 N CA -0.247 52.828 53.050 0.042 0.000 0.834 417 N CB -0.520 38.015 38.487 0.079 0.000 1.014 417 N HN 0.377 nan 8.380 nan 0.000 0.491 418 V N 1.073 121.019 119.914 0.053 0.000 2.282 418 V HA -0.272 3.845 4.120 -0.004 0.000 0.249 418 V C 1.689 177.803 176.094 0.033 0.000 1.057 418 V CA 2.169 64.501 62.300 0.053 0.000 1.032 418 V CB -0.414 31.442 31.823 0.054 0.000 0.645 418 V HN 0.273 nan 8.190 nan 0.000 0.447 419 D N -0.301 120.112 120.400 0.021 0.000 2.144 419 D HA -0.139 4.499 4.640 -0.004 0.000 0.199 419 D C 1.951 178.261 176.300 0.017 0.000 0.984 419 D CA 1.178 55.187 54.000 0.014 0.000 0.834 419 D CB -0.273 40.529 40.800 0.004 0.000 0.955 419 D HN 0.415 nan 8.370 nan 0.000 0.465 420 L N 0.888 122.126 121.223 0.025 0.000 2.056 420 L HA -0.141 4.196 4.340 -0.004 0.000 0.207 420 L C 1.978 178.862 176.870 0.022 0.000 1.078 420 L CA 1.600 56.463 54.840 0.039 0.000 0.749 420 L CB -0.449 41.655 42.059 0.076 0.000 0.901 420 L HN -0.135 nan 8.230 nan 0.000 0.433 421 Q N -0.046 119.766 119.800 0.020 0.000 2.124 421 Q HA -0.160 4.177 4.340 -0.004 0.000 0.202 421 Q C 2.382 178.369 176.000 -0.022 0.000 0.977 421 Q CA 2.146 57.945 55.803 -0.007 0.000 0.850 421 Q CB -0.339 28.412 28.738 0.022 0.000 0.901 421 Q HN 0.635 nan 8.270 nan 0.000 0.429 422 I N 0.293 120.865 120.570 0.002 0.000 2.226 422 I HA -0.281 3.886 4.170 -0.004 0.000 0.245 422 I C 2.577 178.698 176.117 0.006 0.000 1.100 422 I CA 1.084 62.389 61.300 0.007 0.000 1.374 422 I CB -0.237 37.771 38.000 0.014 0.000 1.057 422 I HN 0.140 nan 8.210 nan 0.000 0.413 423 R N 0.668 121.173 120.500 0.009 0.000 2.081 423 R HA -0.138 4.200 4.340 -0.004 0.000 0.235 423 R C 2.341 178.648 176.300 0.012 0.000 1.131 423 R CA 1.517 57.630 56.100 0.021 0.000 0.960 423 R CB -0.358 29.960 30.300 0.029 0.000 0.856 423 R HN 0.346 nan 8.270 nan 0.000 0.436 424 I N 0.369 120.913 120.570 -0.044 0.000 2.226 424 I HA -0.294 3.873 4.170 -0.004 0.000 0.245 424 I C 2.258 178.236 176.117 -0.232 0.000 1.100 424 I CA 1.017 62.227 61.300 -0.150 0.000 1.374 424 I CB -0.199 37.643 38.000 -0.264 0.000 1.057 424 I HN 0.149 nan 8.210 nan 0.000 0.413 425 M N 0.179 119.682 119.600 -0.162 0.000 2.213 425 M HA -0.160 4.317 4.480 -0.004 0.000 0.263 425 M C 1.686 178.069 176.300 0.138 0.000 1.062 425 M CA 1.576 56.877 55.300 0.001 0.000 1.105 425 M CB -1.414 31.203 32.600 0.027 0.000 1.385 425 M HN 0.255 nan 8.290 nan 0.000 0.417 426 N N 0.577 119.329 118.700 0.087 0.000 2.467 426 N HA -0.048 4.689 4.740 -0.004 0.000 0.184 426 N C 0.211 175.795 175.510 0.122 0.000 1.106 426 N CA 0.260 53.367 53.050 0.095 0.000 0.892 426 N CB -0.124 38.400 38.487 0.062 0.000 0.969 426 N HN 0.375 nan 8.380 nan 0.000 0.454 427 D N 1.632 122.128 120.400 0.160 0.000 2.358 427 D HA -0.051 4.586 4.640 -0.004 0.000 0.258 427 D C 1.088 177.511 176.300 0.206 0.000 1.223 427 D CA 0.008 54.127 54.000 0.197 0.000 0.886 427 D CB 1.077 42.027 40.800 0.251 0.000 1.120 427 D HN 0.376 nan 8.370 nan 0.000 0.482 428 E N 3.568 123.855 120.200 0.145 0.000 2.153 428 E HA -0.243 4.105 4.350 -0.004 0.000 0.194 428 E C 0.822 177.473 176.600 0.084 0.000 0.988 428 E CA 0.830 57.291 56.400 0.103 0.000 0.811 428 E CB -0.027 29.717 29.700 0.073 0.000 0.746 428 E HN 0.386 nan 8.360 nan 0.000 0.466 429 N N 0.417 119.162 118.700 0.075 0.000 2.171 429 N HA -0.118 4.619 4.740 -0.004 0.000 0.184 429 N C 1.652 177.119 175.510 -0.072 0.000 1.021 429 N CA 1.142 54.167 53.050 -0.042 0.000 0.854 429 N CB -0.413 37.956 38.487 -0.197 0.000 0.994 429 N HN 0.260 nan 8.380 nan 0.000 0.426 430 F N 2.303 122.169 119.950 -0.139 0.000 2.186 430 F HA -0.118 4.406 4.527 -0.005 0.000 0.299 430 F C 2.324 178.096 175.800 -0.047 0.000 1.090 430 F CA 1.278 59.221 58.000 -0.094 0.000 1.307 430 F CB -0.056 38.930 39.000 -0.023 0.000 1.019 430 F HN -0.015 nan 8.300 nan 0.000 0.489 431 Q N -1.207 118.556 119.800 -0.061 0.000 2.224 431 Q HA -0.243 4.094 4.340 -0.004 0.000 0.203 431 Q C 1.890 177.786 176.000 -0.172 0.000 0.970 431 Q CA 1.633 57.350 55.803 -0.142 0.000 0.865 431 Q CB -0.383 28.364 28.738 0.015 0.000 0.922 431 Q HN 0.612 nan 8.270 nan 0.000 0.445 432 H N -0.415 118.550 119.070 -0.175 0.000 2.372 432 H HA 0.110 4.663 4.556 -0.004 0.000 0.301 432 H C 0.635 175.840 175.328 -0.204 0.000 1.065 432 H CA 1.375 57.330 56.048 -0.154 0.000 1.364 432 H CB 0.055 29.755 29.762 -0.104 0.000 1.406 432 H HN 0.264 nan 8.280 nan 0.000 0.521 433 G N -2.135 106.498 108.800 -0.278 0.000 2.661 433 G HA2 0.223 4.181 3.960 -0.004 0.000 0.685 433 G HA3 0.223 4.181 3.960 -0.004 0.000 0.685 433 G C 0.742 175.554 174.900 -0.147 0.000 1.298 433 G CA 0.120 45.031 45.100 -0.314 0.000 0.855 433 G HN 1.277 nan 8.290 nan 0.000 0.560 434 G N -1.592 107.147 108.800 -0.102 0.000 2.160 434 G HA2 0.162 4.119 3.960 -0.004 0.000 0.251 434 G HA3 0.162 4.119 3.960 -0.004 0.000 0.251 434 G C 1.000 175.908 174.900 0.013 0.000 1.008 434 G CA 1.569 46.661 45.100 -0.013 0.000 0.724 434 G HN 2.827 nan 8.290 nan 0.000 0.514 435 T N -0.600 113.936 114.554 -0.031 0.000 2.926 435 T HA 0.464 4.811 4.350 -0.004 0.000 0.307 435 T C 0.806 175.542 174.700 0.061 0.000 1.059 435 T CA 0.166 62.236 62.100 -0.049 0.000 1.122 435 T CB 1.244 69.934 68.868 -0.297 0.000 0.972 435 T HN 0.937 nan 8.240 nan 0.000 0.545 436 N N 2.205 120.969 118.700 0.105 0.000 2.379 436 N HA 0.186 4.923 4.740 -0.004 0.000 0.260 436 N C 1.446 177.008 175.510 0.086 0.000 1.254 436 N CA -0.568 52.540 53.050 0.096 0.000 0.958 436 N CB 0.048 38.591 38.487 0.093 0.000 1.208 436 N HN 0.809 nan 8.380 nan 0.000 0.532 437 I N -3.902 116.642 120.570 -0.043 0.000 2.423 437 I HA -0.214 3.953 4.170 -0.004 0.000 0.254 437 I C 0.954 176.993 176.117 -0.130 0.000 1.151 437 I CA 1.320 62.551 61.300 -0.115 0.000 1.421 437 I CB -0.506 37.362 38.000 -0.219 0.000 1.079 437 I HN 0.442 nan 8.210 nan 0.000 0.431 438 H N -0.617 118.519 119.070 0.110 0.000 2.544 438 H HA -0.016 4.538 4.556 -0.004 0.000 0.269 438 H C 1.795 177.170 175.328 0.079 0.000 0.970 438 H CA 0.998 57.093 56.048 0.077 0.000 1.219 438 H CB -0.463 29.339 29.762 0.067 0.000 1.421 438 H HN 0.460 nan 8.280 nan 0.000 0.555 439 Y N 1.808 122.179 120.300 0.119 0.000 2.040 439 Y HA -0.308 4.240 4.550 -0.004 0.000 0.275 439 Y C 2.525 178.465 175.900 0.067 0.000 1.171 439 Y CA 1.564 59.721 58.100 0.094 0.000 1.123 439 Y CB -0.526 37.992 38.460 0.097 0.000 0.963 439 Y HN 0.108 nan 8.280 nan 0.000 0.493 440 L N 0.665 121.931 121.223 0.072 0.000 2.012 440 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 440 L C 2.316 179.122 176.870 -0.105 0.000 1.073 440 L CA 2.469 57.296 54.840 -0.022 0.000 0.748 440 L CB -1.055 41.029 42.059 0.043 0.000 0.891 440 L HN 0.374 nan 8.230 nan 0.000 0.431 441 E N -0.080 120.074 120.200 -0.077 0.000 2.077 441 E HA -0.242 4.106 4.350 -0.004 0.000 0.193 441 E C 2.181 178.724 176.600 -0.096 0.000 0.989 441 E CA 1.707 58.054 56.400 -0.088 0.000 0.800 441 E CB -0.140 29.530 29.700 -0.049 0.000 0.746 441 E HN 0.472 nan 8.360 nan 0.000 0.452 442 K N 0.076 120.407 120.400 -0.115 0.000 2.097 442 K HA -0.142 4.176 4.320 -0.004 0.000 0.206 442 K C 2.241 178.722 176.600 -0.199 0.000 1.049 442 K CA 1.396 57.599 56.287 -0.141 0.000 0.933 442 K CB -0.134 32.286 32.500 -0.134 0.000 0.717 442 K HN 0.032 nan 8.250 nan 0.000 0.442 443 K N 0.806 121.015 120.400 -0.318 0.000 2.057 443 K HA -0.058 4.259 4.320 -0.004 0.000 0.206 443 K C 0.701 177.234 176.600 -0.112 0.000 1.050 443 K CA 0.689 56.814 56.287 -0.271 0.000 0.935 443 K CB 0.104 32.390 32.500 -0.356 0.000 0.715 443 K HN -0.007 nan 8.250 nan 0.000 0.439 444 L N 0.000 121.175 121.223 -0.080 0.000 2.949 444 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 444 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 444 L CB 0.000 42.078 42.059 0.033 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502