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 2fak_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.758 174.700 0.097 0.000 1.109 -8 T CA 0.000 62.170 62.100 0.116 0.000 1.349 -8 T CB 0.000 68.925 68.868 0.095 0.000 0.612 -7 Q N 1.681 121.569 119.800 0.147 0.000 3.177 -7 Q HA 0.810 5.150 4.340 -0.000 0.000 0.339 -7 Q C -1.632 174.195 176.000 -0.288 0.000 0.912 -7 Q CA -1.277 54.513 55.803 -0.021 0.000 0.818 -7 Q CB 1.661 30.402 28.738 0.004 0.000 1.448 -7 Q HN 0.623 nan 8.270 nan 0.000 0.489 -6 Q N -0.579 118.939 119.800 -0.471 0.000 2.295 -6 Q HA 0.551 4.891 4.340 -0.000 0.000 0.268 -6 Q C -2.835 172.754 176.000 -0.686 0.000 1.010 -6 Q CA -2.076 53.258 55.803 -0.782 0.000 0.856 -6 Q CB 2.159 30.639 28.738 -0.430 0.000 1.349 -6 Q HN 0.416 nan 8.270 nan 0.000 0.412 -5 P HA 0.031 nan 4.420 nan 0.000 0.267 -5 P C -0.342 176.784 177.300 -0.290 0.000 1.200 -5 P CA -0.156 62.632 63.100 -0.519 0.000 0.772 -5 P CB 1.181 32.558 31.700 -0.539 0.000 0.855 -4 I N 1.378 121.860 120.570 -0.145 0.000 4.083 -4 I HA 0.073 4.243 4.170 -0.000 0.000 0.240 -4 I C 0.773 176.888 176.117 -0.003 0.000 1.088 -4 I CA 0.388 61.621 61.300 -0.111 0.000 1.651 -4 I CB -0.629 37.366 38.000 -0.008 0.000 1.573 -4 I HN 0.026 nan 8.210 nan 0.000 0.451 -3 V N 3.687 123.690 119.914 0.149 0.000 2.432 -3 V HA 0.344 4.464 4.120 -0.000 0.000 0.271 -3 V C 0.148 176.343 176.094 0.169 0.000 1.046 -3 V CA -0.122 62.333 62.300 0.257 0.000 0.945 -3 V CB 0.641 32.671 31.823 0.346 0.000 0.992 -3 V HN 0.598 nan 8.190 nan 0.000 0.471 -2 T N 2.117 116.768 114.554 0.162 0.000 2.908 -2 T HA 0.836 5.186 4.350 -0.000 0.000 0.290 -2 T C 0.084 174.881 174.700 0.162 0.000 1.034 -2 T CA -0.383 61.805 62.100 0.146 0.000 1.010 -2 T CB 2.068 71.009 68.868 0.121 0.000 1.068 -2 T HN 0.783 nan 8.240 nan 0.000 0.481 2 S N 0.273 116.085 115.700 0.187 0.000 2.553 2 S HA 0.336 4.806 4.470 -0.000 0.000 0.293 2 S C -0.367 174.312 174.600 0.132 0.000 1.296 2 S CA -0.098 58.203 58.200 0.168 0.000 1.046 2 S CB 0.182 63.481 63.200 0.165 0.000 0.810 2 S HN 0.625 nan 8.310 nan 0.000 0.505 3 V N 4.156 124.149 119.914 0.133 0.000 2.447 3 V HA 0.412 4.532 4.120 -0.000 0.000 0.292 3 V C -0.212 175.947 176.094 0.109 0.000 1.021 3 V CA -0.655 61.716 62.300 0.118 0.000 0.850 3 V CB 0.858 32.761 31.823 0.134 0.000 1.005 3 V HN 0.764 nan 8.190 nan 0.000 0.426 4 I N 3.084 123.699 120.570 0.075 0.000 2.648 4 I HA 1.042 5.212 4.170 -0.000 0.000 0.304 4 I C 0.031 176.186 176.117 0.062 0.000 1.009 4 I CA -0.256 61.080 61.300 0.061 0.000 1.114 4 I CB 2.354 40.371 38.000 0.028 0.000 1.293 4 I HN 0.631 nan 8.210 nan 0.000 0.449 5 S N 5.264 121.001 115.700 0.063 0.000 2.578 5 S HA 0.820 5.290 4.470 -0.000 0.000 0.272 5 S C -0.809 173.826 174.600 0.059 0.000 1.145 5 S CA -0.892 57.349 58.200 0.068 0.000 0.835 5 S CB 1.539 64.790 63.200 0.085 0.000 1.104 5 S HN 1.207 nan 8.310 nan 0.000 0.458 6 M N 0.008 119.650 119.600 0.070 0.000 2.773 6 M HA 0.684 5.164 4.480 -0.000 0.000 0.270 6 M C -2.201 174.152 176.300 0.088 0.000 1.238 6 M CA -0.906 54.432 55.300 0.064 0.000 0.832 6 M CB 2.082 34.719 32.600 0.063 0.000 1.672 6 M HN 0.800 nan 8.290 nan 0.000 0.480 7 K N 0.668 121.103 120.400 0.058 0.000 2.259 7 K HA 0.746 5.066 4.320 -0.000 0.000 0.249 7 K C -1.669 174.977 176.600 0.077 0.000 0.942 7 K CA -0.676 55.625 56.287 0.022 0.000 0.816 7 K CB 1.667 34.129 32.500 -0.063 0.000 1.155 7 K HN 0.750 nan 8.250 nan 0.000 0.428 8 Y N -1.906 118.395 120.300 0.002 0.000 2.805 8 Y HA 0.342 4.892 4.550 0.000 0.000 0.321 8 Y C -0.847 175.054 175.900 0.001 0.000 1.203 8 Y CA -1.707 56.393 58.100 0.001 0.000 1.165 8 Y CB -0.222 38.241 38.460 0.004 0.000 1.371 8 Y HN 0.711 nan 8.280 nan 0.000 0.564 9 D N 1.262 121.747 120.400 0.140 0.000 2.433 9 D HA -0.089 4.551 4.640 -0.000 0.000 0.274 9 D C 0.768 177.005 176.300 -0.104 0.000 1.344 9 D CA 0.529 54.547 54.000 0.030 0.000 0.989 9 D CB -0.509 40.357 40.800 0.111 0.000 1.116 9 D HN 0.763 nan 8.370 nan 0.000 0.533 10 N N 1.564 120.249 118.700 -0.025 0.000 1.763 10 N HA -0.292 4.448 4.740 -0.000 0.000 0.220 10 N C 0.515 176.016 175.510 -0.015 0.000 1.280 10 N CA 1.995 55.037 53.050 -0.014 0.000 0.885 10 N CB -0.883 37.600 38.487 -0.007 0.000 1.341 10 N HN 0.602 nan 8.380 nan 0.000 0.667 11 G N -1.644 106.448 108.800 -1.179 0.000 3.247 11 G HA2 0.683 4.643 3.960 -0.000 0.000 0.199 11 G HA3 0.683 4.643 3.960 -0.000 0.000 0.199 11 G C -0.929 173.510 174.900 -0.769 0.000 1.172 11 G CA -0.086 44.562 45.100 -0.754 0.000 0.844 11 G HN 0.808 nan 8.290 nan 0.000 0.619 12 V N -2.172 117.627 119.914 -0.192 0.000 3.007 12 V HA 0.700 4.820 4.120 -0.000 0.000 0.311 12 V C 0.057 176.299 176.094 0.247 0.000 1.120 12 V CA -0.789 61.541 62.300 0.050 0.000 0.980 12 V CB 1.764 33.605 31.823 0.032 0.000 1.033 12 V HN 0.713 nan 8.190 nan 0.000 0.429 13 I N 1.273 121.980 120.570 0.229 0.000 4.033 13 I HA 0.447 4.617 4.170 -0.000 0.000 0.296 13 I C 0.101 176.279 176.117 0.103 0.000 1.210 13 I CA 0.445 61.841 61.300 0.160 0.000 1.341 13 I CB 0.901 38.979 38.000 0.130 0.000 1.369 13 I HN 0.502 nan 8.210 nan 0.000 0.453 14 I N 0.352 120.927 120.570 0.008 0.000 2.913 14 I HA 0.700 4.870 4.170 -0.000 0.000 0.302 14 I C -1.036 175.096 176.117 0.026 0.000 1.246 14 I CA -0.797 60.511 61.300 0.015 0.000 1.010 14 I CB 2.474 40.466 38.000 -0.013 0.000 1.259 14 I HN 0.086 nan 8.210 nan 0.000 0.434 15 A N 3.413 126.267 122.820 0.057 0.000 2.621 15 A HA 0.659 4.979 4.320 -0.000 0.000 0.413 15 A C -1.854 175.779 177.584 0.082 0.000 0.733 15 A CA -0.168 51.917 52.037 0.080 0.000 0.506 15 A CB -0.407 18.648 19.000 0.091 0.000 2.054 15 A HN 1.986 nan 8.150 nan 0.000 0.439 16 A N 0.855 123.753 122.820 0.129 0.000 2.547 16 A HA 0.641 4.961 4.320 -0.000 0.000 0.298 16 A C -0.749 176.946 177.584 0.185 0.000 1.062 16 A CA 0.230 52.341 52.037 0.124 0.000 0.748 16 A CB 0.859 19.934 19.000 0.125 0.000 1.288 16 A HN 2.193 nan 8.150 nan 0.000 0.396 17 D N 2.768 123.263 120.400 0.158 0.000 2.736 17 D HA 0.302 4.942 4.640 -0.000 0.000 0.228 17 D C 1.139 177.546 176.300 0.178 0.000 1.077 17 D CA 1.185 55.310 54.000 0.207 0.000 1.096 17 D CB -0.956 39.934 40.800 0.150 0.000 1.138 17 D HN 1.792 nan 8.370 nan 0.000 0.461 18 T N -1.280 113.306 114.554 0.052 0.000 13.950 18 T HA -0.397 3.953 4.350 -0.000 0.000 0.419 18 T C 0.437 175.166 174.700 0.049 0.000 1.441 18 T CA 0.618 62.748 62.100 0.049 0.000 2.339 18 T CB -1.686 67.216 68.868 0.057 0.000 2.770 18 T HN 0.735 nan 8.240 nan 0.000 0.374 19 L N 3.379 124.692 121.223 0.149 0.000 4.110 19 L HA 0.305 4.645 4.340 -0.000 0.000 0.521 19 L C 0.919 177.895 176.870 0.176 0.000 1.196 19 L CA 1.678 56.610 54.840 0.155 0.000 0.615 19 L CB -0.555 41.590 42.059 0.142 0.000 0.738 19 L HN 1.519 nan 8.230 nan 0.000 0.985 20 G N 4.121 113.048 108.800 0.211 0.000 3.418 20 G HA2 0.514 4.474 3.960 -0.000 0.000 0.325 20 G HA3 0.514 4.474 3.960 -0.000 0.000 0.325 20 G C -0.420 174.625 174.900 0.242 0.000 1.556 20 G CA -0.068 45.192 45.100 0.267 0.000 1.047 20 G HN 0.798 nan 8.290 nan 0.000 0.500 21 S N 0.449 116.258 115.700 0.182 0.000 2.593 21 S HA 0.315 4.785 4.470 -0.000 0.000 0.269 21 S C -0.731 173.992 174.600 0.206 0.000 1.334 21 S CA -0.011 58.278 58.200 0.147 0.000 1.015 21 S CB 1.036 64.307 63.200 0.118 0.000 0.912 21 S HN 0.586 nan 8.310 nan 0.000 0.541 22 Y N 1.005 121.306 120.300 0.002 0.000 2.592 22 Y HA 0.471 5.021 4.550 -0.000 0.000 0.354 22 Y C 0.605 176.499 175.900 -0.009 0.000 1.063 22 Y CA 0.554 58.654 58.100 -0.001 0.000 1.205 22 Y CB -0.323 38.108 38.460 -0.049 0.000 1.106 22 Y HN 0.987 nan 8.280 nan 0.000 0.649 23 G N 1.872 110.618 108.800 -0.091 0.000 2.523 23 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.271 23 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.271 23 G C 0.977 175.879 174.900 0.003 0.000 1.146 23 G CA 0.422 45.467 45.100 -0.093 0.000 0.961 23 G HN 1.128 nan 8.290 nan 0.000 0.549 24 S N -0.250 115.458 115.700 0.014 0.000 2.575 24 S HA 0.497 4.967 4.470 -0.000 0.000 0.215 24 S C 0.836 175.461 174.600 0.041 0.000 0.966 24 S CA 1.069 59.287 58.200 0.030 0.000 0.911 24 S CB 0.451 63.663 63.200 0.019 0.000 0.780 24 S HN 1.473 nan 8.310 nan 0.000 0.514 25 L N 2.738 124.001 121.223 0.066 0.000 2.278 25 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 25 L C -0.150 176.735 176.870 0.025 0.000 1.072 25 L CA -0.485 54.384 54.840 0.048 0.000 0.819 25 L CB 0.321 42.426 42.059 0.076 0.000 1.176 25 L HN 0.240 nan 8.230 nan 0.000 0.435 26 L N 6.394 127.619 121.223 0.003 0.000 2.416 26 L HA 0.163 4.503 4.340 -0.000 0.000 0.243 26 L C 1.708 178.533 176.870 -0.076 0.000 1.373 26 L CA 0.013 54.854 54.840 0.003 0.000 1.227 26 L CB -0.804 41.271 42.059 0.028 0.000 1.428 26 L HN 0.801 nan 8.230 nan 0.000 0.425 27 R N 1.565 121.956 120.500 -0.182 0.000 2.088 27 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 27 R C 0.021 175.956 176.300 -0.609 0.000 1.136 27 R CA 1.534 57.319 56.100 -0.525 0.000 0.926 27 R CB 0.134 29.898 30.300 -0.892 0.000 0.837 27 R HN 0.207 nan 8.270 nan 0.000 0.429 28 F N -0.281 119.693 119.950 0.040 0.000 2.436 28 F HA 0.293 4.820 4.527 0.000 0.000 0.340 28 F C 0.442 176.272 175.800 0.049 0.000 1.113 28 F CA -0.771 57.250 58.000 0.036 0.000 1.022 28 F CB 1.718 40.739 39.000 0.036 0.000 1.128 28 F HN -0.021 nan 8.300 nan 0.000 0.466 29 N N 0.546 119.372 118.700 0.212 0.000 2.184 29 N HA 0.169 4.909 4.740 -0.000 0.000 0.206 29 N C 1.204 176.789 175.510 0.125 0.000 1.151 29 N CA 0.061 53.196 53.050 0.142 0.000 0.878 29 N CB 0.810 39.353 38.487 0.093 0.000 1.014 29 N HN 0.792 nan 8.380 nan 0.000 0.512 30 G N -0.024 108.856 108.800 0.133 0.000 3.805 30 G HA2 0.206 4.166 3.960 -0.000 0.000 0.290 30 G HA3 0.206 4.166 3.960 -0.000 0.000 0.290 30 G C -0.350 174.601 174.900 0.086 0.000 1.077 30 G CA -0.141 45.014 45.100 0.092 0.000 0.852 30 G HN -0.013 nan 8.290 nan 0.000 0.531 31 V N 1.225 121.205 119.914 0.111 0.000 2.427 31 V HA 0.222 4.342 4.120 -0.000 0.000 0.268 31 V C 0.079 176.238 176.094 0.108 0.000 1.046 31 V CA -0.625 61.734 62.300 0.099 0.000 0.970 31 V CB 1.094 32.992 31.823 0.126 0.000 1.001 31 V HN 0.373 nan 8.190 nan 0.000 0.476 32 E N 4.988 125.246 120.200 0.097 0.000 2.167 32 E HA 0.297 4.647 4.350 -0.000 0.000 0.284 32 E C 0.565 177.244 176.600 0.131 0.000 1.016 32 E CA -0.109 56.369 56.400 0.131 0.000 0.817 32 E CB 0.740 30.515 29.700 0.125 0.000 1.080 32 E HN 0.499 nan 8.360 nan 0.000 0.397 33 R N 3.936 124.528 120.500 0.154 0.000 2.468 33 R HA 0.294 4.634 4.340 -0.000 0.000 0.280 33 R C -0.227 176.167 176.300 0.157 0.000 0.963 33 R CA -0.152 56.032 56.100 0.141 0.000 1.083 33 R CB 0.295 30.675 30.300 0.135 0.000 1.200 33 R HN 0.398 nan 8.270 nan 0.000 0.541 34 L N 2.366 123.717 121.223 0.213 0.000 2.294 34 L HA 0.429 4.769 4.340 -0.000 0.000 0.283 34 L C -0.639 176.395 176.870 0.274 0.000 1.015 34 L CA -0.830 54.165 54.840 0.259 0.000 0.831 34 L CB 1.593 43.835 42.059 0.306 0.000 1.217 34 L HN -0.080 nan 8.230 nan 0.000 0.420 35 I N 4.926 125.604 120.570 0.180 0.000 2.307 35 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 35 I C -2.289 173.897 176.117 0.115 0.000 1.021 35 I CA -2.794 58.573 61.300 0.112 0.000 1.224 35 I CB 0.856 38.899 38.000 0.071 0.000 1.376 35 I HN 0.222 nan 8.210 nan 0.000 0.470 36 P HA 0.292 nan 4.420 nan 0.000 0.285 36 P C -0.552 176.762 177.300 0.024 0.000 1.259 36 P CA -0.336 62.811 63.100 0.077 0.000 0.794 36 P CB 1.290 33.006 31.700 0.027 0.000 0.940 37 V N 3.738 123.668 119.914 0.027 0.000 2.325 37 V HA 0.629 4.749 4.120 -0.000 0.000 0.280 37 V C 0.832 176.920 176.094 -0.011 0.000 1.016 37 V CA 0.418 62.718 62.300 -0.001 0.000 0.818 37 V CB 0.292 32.116 31.823 0.002 0.000 1.019 37 V HN 1.005 nan 8.190 nan 0.000 0.434 38 G N 5.438 114.226 108.800 -0.020 0.000 2.512 38 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 38 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 38 G C 0.055 174.950 174.900 -0.008 0.000 1.199 38 G CA 0.476 45.563 45.100 -0.022 0.000 0.941 38 G HN 1.037 nan 8.290 nan 0.000 0.569 39 D N -0.575 119.822 120.400 -0.005 0.000 2.540 39 D HA 0.146 4.786 4.640 -0.000 0.000 0.229 39 D C 0.910 177.219 176.300 0.014 0.000 1.250 39 D CA 0.718 54.724 54.000 0.011 0.000 0.817 39 D CB -1.007 39.798 40.800 0.007 0.000 1.060 39 D HN 0.844 nan 8.370 nan 0.000 0.508 40 N N -1.055 117.644 118.700 -0.002 0.000 2.159 40 N HA 0.076 4.816 4.740 -0.000 0.000 0.217 40 N C -0.540 174.966 175.510 -0.008 0.000 1.223 40 N CA -0.365 52.679 53.050 -0.010 0.000 0.896 40 N CB 0.816 39.277 38.487 -0.043 0.000 1.064 40 N HN -0.172 nan 8.380 nan 0.000 0.518 41 T N 0.812 115.369 114.554 0.006 0.000 2.912 41 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 41 T C -1.188 173.552 174.700 0.068 0.000 1.052 41 T CA -0.473 61.638 62.100 0.019 0.000 0.996 41 T CB 2.909 71.763 68.868 -0.023 0.000 1.070 41 T HN -0.119 nan 8.240 nan 0.000 0.465 42 V N 2.645 122.619 119.914 0.099 0.000 2.686 42 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 42 V C -0.772 175.403 176.094 0.135 0.000 1.065 42 V CA -0.754 61.628 62.300 0.137 0.000 0.894 42 V CB 2.190 34.109 31.823 0.161 0.000 1.004 42 V HN 0.741 nan 8.190 nan 0.000 0.424 43 V N 3.607 123.601 119.914 0.134 0.000 2.350 43 V HA 0.686 4.806 4.120 -0.000 0.000 0.285 43 V C 0.665 176.835 176.094 0.127 0.000 1.014 43 V CA -0.365 62.012 62.300 0.127 0.000 0.831 43 V CB 1.640 33.525 31.823 0.103 0.000 1.000 43 V HN 0.958 nan 8.190 nan 0.000 0.433 44 G N 5.309 114.185 108.800 0.127 0.000 2.332 44 G HA2 0.736 4.696 3.960 -0.000 0.000 0.310 44 G HA3 0.736 4.696 3.960 -0.000 0.000 0.310 44 G C -0.774 174.187 174.900 0.103 0.000 1.123 44 G CA -0.380 44.793 45.100 0.121 0.000 0.873 44 G HN 0.607 nan 8.290 nan 0.000 0.460 45 I N 1.452 122.083 120.570 0.101 0.000 2.569 45 I HA 0.482 4.652 4.170 -0.000 0.000 0.296 45 I C 0.156 176.334 176.117 0.102 0.000 1.028 45 I CA -0.759 60.592 61.300 0.084 0.000 1.082 45 I CB 2.517 40.562 38.000 0.075 0.000 1.264 45 I HN 0.590 nan 8.210 nan 0.000 0.429 46 S N 3.009 118.770 115.700 0.100 0.000 2.634 46 S HA 1.008 5.478 4.470 -0.000 0.000 0.296 46 S C -0.129 174.554 174.600 0.138 0.000 1.104 46 S CA -0.142 58.135 58.200 0.128 0.000 0.920 46 S CB 2.243 65.529 63.200 0.144 0.000 1.111 46 S HN 1.356 nan 8.310 nan 0.000 0.493 47 G N 1.071 109.973 108.800 0.170 0.000 2.416 47 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.203 47 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.203 47 G C -0.919 174.099 174.900 0.196 0.000 1.227 47 G CA -0.146 45.085 45.100 0.219 0.000 1.041 47 G HN 1.111 nan 8.290 nan 0.000 0.546 48 D N 0.720 121.256 120.400 0.225 0.000 2.434 48 D HA 0.300 4.940 4.640 -0.000 0.000 0.252 48 D C 1.937 178.317 176.300 0.133 0.000 1.185 48 D CA -0.208 53.884 54.000 0.152 0.000 0.886 48 D CB 0.255 41.147 40.800 0.153 0.000 1.148 48 D HN 0.351 nan 8.370 nan 0.000 0.483 49 I N 2.848 123.490 120.570 0.120 0.000 2.439 49 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 49 I C 2.337 178.504 176.117 0.083 0.000 1.139 49 I CA 0.922 62.285 61.300 0.105 0.000 1.438 49 I CB -1.439 36.627 38.000 0.110 0.000 1.085 49 I HN 0.546 nan 8.210 nan 0.000 0.427 50 S N 0.435 116.182 115.700 0.078 0.000 2.402 50 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 50 S C 1.565 176.218 174.600 0.088 0.000 1.021 50 S CA 1.167 59.406 58.200 0.065 0.000 0.974 50 S CB -0.284 62.946 63.200 0.050 0.000 0.800 50 S HN 0.334 nan 8.310 nan 0.000 0.484 51 D N 1.024 121.483 120.400 0.098 0.000 2.194 51 D HA 0.041 4.681 4.640 -0.000 0.000 0.204 51 D C 1.831 178.222 176.300 0.151 0.000 0.964 51 D CA 0.902 54.974 54.000 0.119 0.000 0.846 51 D CB -0.352 40.516 40.800 0.113 0.000 0.962 51 D HN 0.481 nan 8.370 nan 0.000 0.490 52 M N 0.431 120.102 119.600 0.118 0.000 2.067 52 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 52 M C 1.822 178.174 176.300 0.087 0.000 1.069 52 M CA 1.529 56.887 55.300 0.098 0.000 1.117 52 M CB -0.039 32.616 32.600 0.090 0.000 1.334 52 M HN -0.117 nan 8.290 nan 0.000 0.407 53 Q N -1.233 118.615 119.800 0.080 0.000 2.234 53 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 53 Q C 1.847 177.887 176.000 0.065 0.000 0.980 53 Q CA 2.000 57.837 55.803 0.056 0.000 0.869 53 Q CB -0.523 28.239 28.738 0.041 0.000 0.912 53 Q HN 0.723 nan 8.270 nan 0.000 0.436 54 H N 0.677 119.759 119.070 0.020 0.000 2.363 54 H HA 0.004 4.560 4.556 -0.000 0.000 0.301 54 H C 1.804 177.146 175.328 0.023 0.000 1.074 54 H CA 1.312 57.372 56.048 0.020 0.000 1.354 54 H CB 0.054 29.828 29.762 0.020 0.000 1.397 54 H HN 0.112 nan 8.280 nan 0.000 0.516 55 I N 0.417 120.992 120.570 0.008 0.000 2.394 55 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 55 I C 2.268 178.358 176.117 -0.044 0.000 1.136 55 I CA 1.310 62.592 61.300 -0.031 0.000 1.425 55 I CB -0.499 37.522 38.000 0.036 0.000 1.079 55 I HN 0.485 nan 8.210 nan 0.000 0.425 56 E N 1.114 121.301 120.200 -0.023 0.000 2.051 56 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 56 E C 2.372 178.942 176.600 -0.050 0.000 0.991 56 E CA 1.161 57.551 56.400 -0.018 0.000 0.799 56 E CB -0.010 29.689 29.700 -0.002 0.000 0.748 56 E HN 0.309 nan 8.360 nan 0.000 0.449 57 R N 0.436 120.884 120.500 -0.087 0.000 2.096 57 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 57 R C 2.441 178.676 176.300 -0.108 0.000 1.127 57 R CA 0.876 56.918 56.100 -0.098 0.000 0.968 57 R CB -0.138 30.095 30.300 -0.113 0.000 0.861 57 R HN 0.193 nan 8.270 nan 0.000 0.440 58 L N 0.499 121.634 121.223 -0.147 0.000 2.083 58 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 58 L C 2.347 179.217 176.870 -0.000 0.000 1.083 58 L CA 1.146 55.953 54.840 -0.057 0.000 0.752 58 L CB -0.343 41.709 42.059 -0.011 0.000 0.899 58 L HN 0.288 nan 8.230 nan 0.000 0.433 59 L N -0.509 120.713 121.223 -0.001 0.000 2.093 59 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 59 L C 2.582 179.420 176.870 -0.053 0.000 1.085 59 L CA 1.282 56.117 54.840 -0.008 0.000 0.755 59 L CB -0.414 41.651 42.059 0.010 0.000 0.904 59 L HN 0.200 nan 8.230 nan 0.000 0.435 60 K N -0.122 120.245 120.400 -0.056 0.000 2.097 60 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 60 K C 1.603 178.146 176.600 -0.094 0.000 1.050 60 K CA 1.338 57.583 56.287 -0.069 0.000 0.938 60 K CB -0.104 32.361 32.500 -0.058 0.000 0.718 60 K HN 0.271 nan 8.250 nan 0.000 0.442 61 D N 1.069 121.412 120.400 -0.093 0.000 2.183 61 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 61 D C 1.808 178.009 176.300 -0.165 0.000 0.969 61 D CA 0.611 54.543 54.000 -0.115 0.000 0.842 61 D CB -0.083 40.670 40.800 -0.079 0.000 0.957 61 D HN 0.105 nan 8.370 nan 0.000 0.484 62 L N 0.453 121.572 121.223 -0.174 0.000 2.056 62 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 62 L C 2.214 178.963 176.870 -0.200 0.000 1.078 62 L CA 0.795 55.490 54.840 -0.242 0.000 0.749 62 L CB 0.010 41.895 42.059 -0.290 0.000 0.901 62 L HN -0.078 nan 8.230 nan 0.000 0.433 63 V N -0.588 119.231 119.914 -0.157 0.000 2.307 63 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 63 V C 2.522 178.500 176.094 -0.193 0.000 1.045 63 V CA 2.300 64.516 62.300 -0.140 0.000 1.024 63 V CB -0.660 31.102 31.823 -0.102 0.000 0.651 63 V HN 0.498 nan 8.190 nan 0.000 0.449 64 T N -0.623 113.791 114.554 -0.233 0.000 2.684 64 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 64 T C 1.910 176.216 174.700 -0.658 0.000 1.036 64 T CA 1.895 63.779 62.100 -0.359 0.000 1.148 64 T CB -0.219 68.462 68.868 -0.312 0.000 0.863 64 T HN 0.451 nan 8.240 nan 0.000 0.436 65 E N 1.114 120.983 120.200 -0.551 0.000 2.085 65 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 65 E C 2.079 178.478 176.600 -0.335 0.000 0.994 65 E CA 1.072 57.149 56.400 -0.538 0.000 0.801 65 E CB -0.314 29.237 29.700 -0.249 0.000 0.743 65 E HN 0.384 nan 8.360 nan 0.000 0.453 66 N N -0.590 117.970 118.700 -0.233 0.000 2.289 66 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 66 N C 1.316 176.771 175.510 -0.092 0.000 1.016 66 N CA 1.270 54.243 53.050 -0.128 0.000 0.872 66 N CB -0.135 38.292 38.487 -0.099 0.000 0.973 66 N HN 0.215 nan 8.380 nan 0.000 0.433 67 A N -0.835 121.896 122.820 -0.147 0.000 2.067 67 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 67 A C 0.625 178.248 177.584 0.065 0.000 1.156 67 A CA 0.390 52.389 52.037 -0.062 0.000 0.683 67 A CB -0.706 18.240 19.000 -0.089 0.000 0.808 67 A HN 0.380 nan 8.150 nan 0.000 0.455 68 Y N 0.857 121.141 120.300 -0.027 0.000 2.711 68 Y HA 0.041 4.591 4.550 0.000 0.000 0.359 68 Y C 1.009 176.895 175.900 -0.022 0.000 1.199 68 Y CA -0.742 57.344 58.100 -0.024 0.000 1.275 68 Y CB -1.848 36.596 38.460 -0.027 0.000 1.235 68 Y HN 0.272 nan 8.280 nan 0.000 0.472 69 L N -0.835 120.395 121.223 0.012 0.000 4.571 69 L HA -0.326 4.014 4.340 -0.000 0.000 0.547 69 L C 1.068 177.945 176.870 0.012 0.000 0.909 69 L CA 0.566 55.413 54.840 0.012 0.000 0.901 69 L CB -1.513 40.554 42.059 0.014 0.000 1.881 69 L HN 0.379 nan 8.230 nan 0.000 0.984 70 A N -0.301 122.524 122.820 0.009 0.000 2.526 70 A HA 0.423 4.743 4.320 -0.000 0.000 0.287 70 A C 0.976 178.560 177.584 -0.000 0.000 1.232 70 A CA 1.073 53.111 52.037 0.003 0.000 0.900 70 A CB -0.022 18.975 19.000 -0.005 0.000 1.077 70 A HN 0.656 nan 8.150 nan 0.000 0.535 71 A N 2.472 125.325 122.820 0.054 0.000 2.134 71 A HA 0.628 4.948 4.320 -0.000 0.000 0.169 71 A C 1.288 178.914 177.584 0.070 0.000 1.465 71 A CA 0.944 53.001 52.037 0.034 0.000 1.855 71 A CB -1.148 17.853 19.000 0.001 0.000 1.812 71 A HN 2.357 nan 8.150 nan 0.000 0.866 75 E N 2.473 122.399 120.200 -0.456 0.000 2.222 75 E HA 0.330 4.680 4.350 -0.000 0.000 0.272 75 E C -1.924 174.346 176.600 -0.551 0.000 0.982 75 E CA -1.754 54.215 56.400 -0.717 0.000 0.842 75 E CB 2.021 30.858 29.700 -1.438 0.000 1.144 75 E HN 0.245 nan 8.360 nan 0.000 0.397 76 P HA -0.190 nan 4.420 nan 0.000 0.216 76 P C 1.420 178.189 177.300 -0.886 0.000 1.150 76 P CA 1.788 64.540 63.100 -0.581 0.000 0.837 76 P CB 0.228 31.584 31.700 -0.572 0.000 0.786 77 S N -2.167 112.956 115.700 -0.961 0.000 2.399 77 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 77 S C 1.823 176.399 174.600 -0.040 0.000 1.022 77 S CA 1.138 58.974 58.200 -0.606 0.000 0.983 77 S CB -1.680 61.401 63.200 -0.199 0.000 0.803 77 S HN 0.051 nan 8.310 nan 0.000 0.480 78 Y N 1.880 122.115 120.300 -0.109 0.000 2.163 78 Y HA 0.190 4.740 4.550 0.000 0.000 0.288 78 Y C 2.386 178.297 175.900 0.019 0.000 1.136 78 Y CA -0.423 57.663 58.100 -0.023 0.000 1.147 78 Y CB -1.191 37.238 38.460 -0.052 0.000 0.987 78 Y HN 0.247 nan 8.280 nan 0.000 0.509 79 I N -1.029 119.615 120.570 0.124 0.000 2.208 79 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 79 I C 2.349 178.567 176.117 0.169 0.000 1.097 79 I CA 1.710 63.079 61.300 0.114 0.000 1.363 79 I CB -0.506 37.513 38.000 0.031 0.000 1.051 79 I HN 0.106 nan 8.210 nan 0.000 0.413 80 F N 2.021 121.971 119.950 0.001 0.000 2.084 80 F HA -0.232 4.295 4.527 -0.000 0.000 0.296 80 F C 2.493 178.362 175.800 0.116 0.000 1.111 80 F CA 1.886 59.934 58.000 0.080 0.000 1.224 80 F CB -0.227 38.880 39.000 0.177 0.000 0.991 80 F HN -0.077 nan 8.300 nan 0.000 0.471 81 E N -0.558 119.840 120.200 0.331 0.000 2.171 81 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 81 E C 1.945 178.588 176.600 0.072 0.000 0.997 81 E CA 1.764 58.292 56.400 0.213 0.000 0.810 81 E CB -0.730 29.129 29.700 0.265 0.000 0.738 81 E HN 0.655 nan 8.360 nan 0.000 0.467 82 Y N 0.229 120.512 120.300 -0.029 0.000 2.130 82 Y HA -0.075 4.475 4.550 -0.000 0.000 0.287 82 Y C 1.880 177.717 175.900 -0.105 0.000 1.124 82 Y CA 1.695 59.767 58.100 -0.047 0.000 1.118 82 Y CB -0.546 37.900 38.460 -0.023 0.000 0.994 82 Y HN 0.010 nan 8.280 nan 0.000 0.497 83 L N 0.183 121.258 121.223 -0.247 0.000 2.043 83 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 83 L C 2.765 179.387 176.870 -0.414 0.000 1.075 83 L CA 1.429 56.039 54.840 -0.383 0.000 0.752 83 L CB -1.118 40.794 42.059 -0.245 0.000 0.891 83 L HN 0.416 nan 8.230 nan 0.000 0.432 84 A N -0.691 121.821 122.820 -0.514 0.000 1.933 84 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 84 A C 2.350 179.803 177.584 -0.218 0.000 1.175 84 A CA 2.312 54.078 52.037 -0.452 0.000 0.628 84 A CB -0.841 17.808 19.000 -0.585 0.000 0.814 84 A HN 0.390 nan 8.150 nan 0.000 0.444 85 T N -0.309 114.133 114.554 -0.186 0.000 2.708 85 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 85 T C 1.913 176.548 174.700 -0.108 0.000 1.037 85 T CA 1.681 63.725 62.100 -0.092 0.000 1.146 85 T CB -0.438 68.391 68.868 -0.065 0.000 0.865 85 T HN 0.171 nan 8.240 nan 0.000 0.435 86 V N 1.906 121.669 119.914 -0.252 0.000 2.295 86 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 86 V C 2.630 178.640 176.094 -0.141 0.000 1.049 86 V CA 1.420 63.580 62.300 -0.233 0.000 1.024 86 V CB -0.604 30.993 31.823 -0.377 0.000 0.648 86 V HN 0.426 nan 8.190 nan 0.000 0.447 87 M N -0.982 118.527 119.600 -0.151 0.000 2.080 87 M HA -0.226 4.254 4.480 -0.000 0.000 0.260 87 M C 2.233 178.504 176.300 -0.049 0.000 1.068 87 M CA 1.977 57.210 55.300 -0.112 0.000 1.109 87 M CB -1.361 31.152 32.600 -0.145 0.000 1.342 87 M HN 0.491 nan 8.290 nan 0.000 0.405 88 Y N 0.951 121.172 120.300 -0.132 0.000 2.242 88 Y HA -0.231 4.319 4.550 -0.000 0.000 0.291 88 Y C 2.513 178.368 175.900 -0.074 0.000 1.137 88 Y CA 1.618 59.663 58.100 -0.092 0.000 1.181 88 Y CB -0.034 38.383 38.460 -0.073 0.000 0.989 88 Y HN 0.336 nan 8.280 nan 0.000 0.527 89 Q N -0.490 119.270 119.800 -0.067 0.000 2.084 89 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 89 Q C 2.245 178.152 176.000 -0.154 0.000 0.978 89 Q CA 1.113 56.845 55.803 -0.118 0.000 0.844 89 Q CB -0.050 28.659 28.738 -0.049 0.000 0.898 89 Q HN 0.314 nan 8.270 nan 0.000 0.426 90 R N 1.041 121.465 120.500 -0.127 0.000 2.092 90 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 90 R C 0.932 177.150 176.300 -0.137 0.000 1.119 90 R CA 0.756 56.789 56.100 -0.111 0.000 0.970 90 R CB -0.481 29.767 30.300 -0.087 0.000 0.864 90 R HN 0.193 nan 8.270 nan 0.000 0.440 91 R N 1.505 121.893 120.500 -0.186 0.000 2.459 91 R HA 0.074 4.414 4.340 -0.000 0.000 0.301 91 R C 0.259 176.419 176.300 -0.233 0.000 1.286 91 R CA 0.353 56.336 56.100 -0.195 0.000 1.046 91 R CB -0.021 30.160 30.300 -0.198 0.000 1.071 91 R HN -0.153 nan 8.270 nan 0.000 0.512 92 M N 2.311 121.868 119.600 -0.071 0.000 2.637 92 M HA 0.139 4.619 4.480 -0.000 0.000 0.286 92 M C -0.198 176.095 176.300 -0.012 0.000 1.246 92 M CA 0.158 55.435 55.300 -0.039 0.000 0.978 92 M CB -0.866 31.720 32.600 -0.023 0.000 1.417 92 M HN 0.782 nan 8.290 nan 0.000 0.487 93 N N 1.785 120.471 118.700 -0.023 0.000 2.726 93 N HA 0.206 4.946 4.740 -0.000 0.000 0.253 93 N C -2.901 172.606 175.510 -0.005 0.000 1.530 93 N CA -1.049 52.003 53.050 0.004 0.000 0.772 93 N CB 2.007 40.486 38.487 -0.013 0.000 1.220 93 N HN -0.021 nan 8.380 nan 0.000 0.508 94 P HA 0.097 nan 4.420 nan 0.000 0.272 94 P C -0.456 176.867 177.300 0.039 0.000 1.240 94 P CA -0.280 62.803 63.100 -0.028 0.000 0.791 94 P CB 1.616 33.237 31.700 -0.131 0.000 0.978 95 L N 1.878 123.096 121.223 -0.009 0.000 2.270 95 L HA 0.238 4.578 4.340 -0.000 0.000 0.286 95 L C 0.935 177.841 176.870 0.061 0.000 1.059 95 L CA -0.558 54.306 54.840 0.039 0.000 0.839 95 L CB 0.150 42.212 42.059 0.005 0.000 1.221 95 L HN 0.482 nan 8.230 nan 0.000 0.431 96 W N 5.479 126.767 121.300 -0.019 0.000 1.265 96 W HA 0.003 4.663 4.660 -0.000 0.000 0.544 96 W C -0.407 176.115 176.519 0.004 0.000 0.608 96 W CA 0.261 57.603 57.345 -0.005 0.000 2.428 96 W CB -0.296 29.166 29.460 0.003 0.000 1.367 96 W HN 0.654 nan 8.180 nan 0.000 0.180 97 N N 0.909 119.616 118.700 0.012 0.000 2.697 97 N HA 0.707 5.447 4.740 -0.000 0.000 0.272 97 N C -1.373 174.086 175.510 -0.084 0.000 1.381 97 N CA -0.821 52.239 53.050 0.018 0.000 0.797 97 N CB 1.517 40.017 38.487 0.021 0.000 1.523 97 N HN -0.025 nan 8.380 nan 0.000 0.518 98 A N 0.685 123.467 122.820 -0.063 0.000 2.381 98 A HA 0.751 5.071 4.320 -0.000 0.000 0.299 98 A C -1.279 176.212 177.584 -0.155 0.000 1.049 98 A CA -0.405 51.529 52.037 -0.172 0.000 0.715 98 A CB 0.300 19.320 19.000 0.034 0.000 1.222 98 A HN 0.584 nan 8.150 nan 0.000 0.428 99 I N 2.237 122.618 120.570 -0.314 0.000 2.608 99 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 99 I C -1.237 174.844 176.117 -0.059 0.000 1.049 99 I CA -0.784 60.436 61.300 -0.133 0.000 1.063 99 I CB 2.178 40.110 38.000 -0.114 0.000 1.248 99 I HN 0.434 nan 8.210 nan 0.000 0.424 100 I N 5.950 126.576 120.570 0.093 0.000 2.418 100 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 100 I C -0.342 175.902 176.117 0.212 0.000 1.008 100 I CA -0.533 60.877 61.300 0.184 0.000 1.104 100 I CB 1.912 40.024 38.000 0.187 0.000 1.264 100 I HN 0.133 nan 8.210 nan 0.000 0.438 101 V N 6.258 126.361 119.914 0.315 0.000 2.333 101 V HA 0.764 4.884 4.120 -0.000 0.000 0.274 101 V C 0.196 176.498 176.094 0.348 0.000 1.028 101 V CA -0.467 62.043 62.300 0.350 0.000 0.851 101 V CB 1.149 33.295 31.823 0.539 0.000 1.000 101 V HN 0.815 nan 8.190 nan 0.000 0.456 102 A N 4.219 127.183 122.820 0.240 0.000 2.318 102 A HA 1.007 5.327 4.320 -0.000 0.000 0.324 102 A C 0.221 177.908 177.584 0.171 0.000 1.170 102 A CA 0.155 52.315 52.037 0.206 0.000 0.810 102 A CB 1.549 20.634 19.000 0.141 0.000 1.198 102 A HN 1.232 nan 8.150 nan 0.000 0.484 103 G N -0.568 108.337 108.800 0.174 0.000 2.349 103 G HA2 0.528 4.488 3.960 -0.000 0.000 0.294 103 G HA3 0.528 4.488 3.960 -0.000 0.000 0.294 103 G C -1.893 173.052 174.900 0.075 0.000 1.380 103 G CA -0.310 44.844 45.100 0.090 0.000 0.811 103 G HN 1.136 nan 8.290 nan 0.000 0.519 104 V N 1.473 121.396 119.914 0.015 0.000 2.448 104 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 104 V C 0.734 176.805 176.094 -0.038 0.000 1.025 104 V CA -0.633 61.664 62.300 -0.004 0.000 0.859 104 V CB 1.495 33.306 31.823 -0.021 0.000 0.988 104 V HN 0.769 nan 8.190 nan 0.000 0.431 105 Q N 3.662 123.444 119.800 -0.030 0.000 1.941 105 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 105 Q C 2.198 178.159 176.000 -0.065 0.000 0.982 105 Q CA 1.884 57.642 55.803 -0.075 0.000 0.839 105 Q CB -0.543 28.172 28.738 -0.037 0.000 0.904 105 Q HN 0.988 nan 8.270 nan 0.000 0.427 106 G N 1.456 110.243 108.800 -0.021 0.000 2.501 106 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.220 106 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.220 106 G C 0.104 174.985 174.900 -0.030 0.000 1.114 106 G CA 0.286 45.371 45.100 -0.024 0.000 0.757 106 G HN 0.232 nan 8.290 nan 0.000 0.559 107 D N 0.576 120.963 120.400 -0.021 0.000 2.472 107 D HA 0.267 4.907 4.640 -0.000 0.000 0.237 107 D C 0.528 176.821 176.300 -0.012 0.000 1.141 107 D CA 0.372 54.361 54.000 -0.018 0.000 0.875 107 D CB 0.643 41.443 40.800 0.001 0.000 1.192 107 D HN 0.206 nan 8.370 nan 0.000 0.450 108 Q N 0.679 120.458 119.800 -0.035 0.000 2.293 108 Q HA 0.470 4.810 4.340 -0.000 0.000 0.251 108 Q C -0.790 175.224 176.000 0.024 0.000 0.930 108 Q CA -0.245 55.537 55.803 -0.034 0.000 0.893 108 Q CB 0.986 29.662 28.738 -0.104 0.000 1.215 108 Q HN 0.390 nan 8.270 nan 0.000 0.425 109 F N 2.825 122.722 119.950 -0.088 0.000 2.518 109 F HA 0.614 5.141 4.527 -0.000 0.000 0.323 109 F C -1.780 173.972 175.800 -0.079 0.000 1.129 109 F CA -1.144 56.800 58.000 -0.093 0.000 0.920 109 F CB 1.045 39.989 39.000 -0.094 0.000 1.160 109 F HN 0.433 nan 8.300 nan 0.000 0.440 110 L N 7.151 128.039 121.223 -0.558 0.000 2.555 110 L HA 0.566 4.906 4.340 -0.000 0.000 0.264 110 L C -1.370 175.195 176.870 -0.508 0.000 0.972 110 L CA -0.179 54.482 54.840 -0.299 0.000 0.876 110 L CB 1.351 43.330 42.059 -0.134 0.000 1.216 110 L HN 0.768 nan 8.230 nan 0.000 0.415 111 R N 2.739 122.989 120.500 -0.415 0.000 2.740 111 R HA 0.526 4.866 4.340 -0.000 0.000 0.273 111 R C -2.003 174.327 176.300 0.049 0.000 0.998 111 R CA -0.725 55.109 56.100 -0.443 0.000 0.900 111 R CB 2.095 31.649 30.300 -1.243 0.000 1.223 111 R HN 0.581 nan 8.270 nan 0.000 0.466 112 Y N 2.264 122.524 120.300 -0.067 0.000 2.468 112 Y HA 0.710 5.260 4.550 -0.000 0.000 0.342 112 Y C -1.589 174.326 175.900 0.025 0.000 1.021 112 Y CA -0.679 57.395 58.100 -0.042 0.000 1.079 112 Y CB 1.980 40.212 38.460 -0.381 0.000 1.226 112 Y HN 0.325 nan 8.280 nan 0.000 0.460 113 V N 6.242 125.824 119.914 -0.553 0.000 2.891 113 V HA 0.462 4.582 4.120 -0.000 0.000 0.304 113 V C -1.809 173.820 176.094 -0.776 0.000 1.171 113 V CA -0.461 61.540 62.300 -0.497 0.000 0.943 113 V CB 1.784 33.382 31.823 -0.375 0.000 1.037 113 V HN 1.050 nan 8.190 nan 0.000 0.427 114 N N 4.633 123.015 118.700 -0.529 0.000 2.890 114 N HA 0.407 5.147 4.740 -0.000 0.000 0.317 114 N C 0.930 176.305 175.510 -0.226 0.000 1.355 114 N CA -0.346 52.475 53.050 -0.382 0.000 0.803 114 N CB 0.819 39.182 38.487 -0.206 0.000 1.465 114 N HN 0.764 nan 8.380 nan 0.000 0.591 115 L N -2.289 118.795 121.223 -0.232 0.000 2.351 115 L HA 0.074 4.414 4.340 -0.000 0.000 0.220 115 L C 0.696 177.440 176.870 -0.210 0.000 1.127 115 L CA 1.384 56.067 54.840 -0.261 0.000 0.786 115 L CB -0.458 41.318 42.059 -0.471 0.000 0.914 115 L HN 0.435 nan 8.230 nan 0.000 0.443 116 L N 0.340 121.480 121.223 -0.138 0.000 2.585 116 L HA 0.308 4.648 4.340 -0.000 0.000 0.226 116 L C 1.671 178.574 176.870 0.056 0.000 1.113 116 L CA 0.550 55.355 54.840 -0.058 0.000 0.876 116 L CB -0.121 41.926 42.059 -0.019 0.000 1.072 116 L HN 0.606 nan 8.230 nan 0.000 0.468 117 G N 0.116 108.933 108.800 0.029 0.000 2.176 117 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 117 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 117 G C 0.344 175.279 174.900 0.059 0.000 0.979 117 G CA 0.098 45.260 45.100 0.103 0.000 0.641 117 G HN 0.087 nan 8.290 nan 0.000 0.530 118 V N 1.852 121.808 119.914 0.070 0.000 2.740 118 V HA 0.553 4.673 4.120 -0.000 0.000 0.303 118 V C 0.981 177.132 176.094 0.095 0.000 1.054 118 V CA 1.034 63.404 62.300 0.115 0.000 1.106 118 V CB 1.223 33.165 31.823 0.198 0.000 0.957 118 V HN 1.064 nan 8.190 nan 0.000 0.486 119 T N 2.387 117.019 114.554 0.129 0.000 2.916 119 T HA 0.815 5.165 4.350 -0.000 0.000 0.305 119 T C -1.142 173.647 174.700 0.148 0.000 1.119 119 T CA -0.688 61.483 62.100 0.119 0.000 1.008 119 T CB 2.007 71.045 68.868 0.283 0.000 1.129 119 T HN 0.881 nan 8.240 nan 0.000 0.480 120 Y N -1.582 118.833 120.300 0.191 0.000 2.677 120 Y HA 0.806 5.356 4.550 -0.000 0.000 0.334 120 Y C -1.003 174.867 175.900 -0.050 0.000 1.196 120 Y CA -1.313 56.803 58.100 0.027 0.000 1.059 120 Y CB 0.727 39.173 38.460 -0.022 0.000 1.315 120 Y HN 0.745 nan 8.280 nan 0.000 0.455 121 S N 0.701 116.472 115.700 0.118 0.000 2.568 121 S HA 0.872 5.342 4.470 -0.000 0.000 0.293 121 S C -1.194 173.404 174.600 -0.004 0.000 1.089 121 S CA -0.664 57.515 58.200 -0.034 0.000 0.945 121 S CB 1.902 64.981 63.200 -0.203 0.000 1.077 121 S HN 0.834 nan 8.310 nan 0.000 0.485 122 S N 0.443 116.120 115.700 -0.037 0.000 2.578 122 S HA 0.471 4.941 4.470 -0.000 0.000 0.272 122 S C -2.537 172.033 174.600 -0.050 0.000 1.145 122 S CA -1.009 57.164 58.200 -0.045 0.000 0.835 122 S CB 1.113 64.288 63.200 -0.041 0.000 1.104 122 S HN 0.318 nan 8.310 nan 0.000 0.458 123 P HA 0.007 nan 4.420 nan 0.000 0.220 123 P C 0.253 177.543 177.300 -0.016 0.000 1.144 123 P CA 1.298 64.377 63.100 -0.036 0.000 0.800 123 P CB -0.000 31.683 31.700 -0.029 0.000 0.772 124 T N -3.251 111.294 114.554 -0.014 0.000 2.909 124 T HA 0.687 5.037 4.350 -0.000 0.000 0.299 124 T C -1.094 173.610 174.700 0.006 0.000 1.073 124 T CA -0.854 61.247 62.100 0.002 0.000 0.999 124 T CB 1.323 70.191 68.868 -0.000 0.000 1.098 124 T HN -0.213 nan 8.240 nan 0.000 0.477 125 L N 1.420 122.662 121.223 0.032 0.000 2.482 125 L HA 0.866 5.206 4.340 -0.000 0.000 0.263 125 L C -0.593 176.320 176.870 0.072 0.000 0.957 125 L CA -1.139 53.735 54.840 0.057 0.000 0.836 125 L CB 2.197 44.319 42.059 0.104 0.000 1.324 125 L HN 1.136 nan 8.230 nan 0.000 0.406 126 A N 0.841 123.698 122.820 0.062 0.000 2.572 126 A HA 0.882 5.202 4.320 -0.000 0.000 0.295 126 A C -0.670 176.976 177.584 0.104 0.000 1.072 126 A CA -0.479 51.608 52.037 0.082 0.000 0.691 126 A CB 2.117 21.145 19.000 0.047 0.000 1.291 126 A HN 0.620 nan 8.150 nan 0.000 0.404 127 T N -0.916 113.735 114.554 0.163 0.000 2.918 127 T HA 0.747 5.097 4.350 -0.000 0.000 0.286 127 T C 0.931 175.730 174.700 0.165 0.000 1.026 127 T CA 0.507 62.733 62.100 0.211 0.000 1.031 127 T CB 1.178 70.212 68.868 0.276 0.000 1.046 127 T HN 2.672 nan 8.240 nan 0.000 0.479 128 G N 1.641 110.532 108.800 0.151 0.000 2.611 128 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.301 128 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.301 128 G C 0.459 175.460 174.900 0.168 0.000 1.233 128 G CA 0.686 45.879 45.100 0.154 0.000 0.993 128 G HN 0.756 nan 8.290 nan 0.000 0.553 129 F N 2.457 122.527 119.950 0.201 0.000 2.154 129 F HA -0.014 4.513 4.527 -0.000 0.000 0.301 129 F C 2.993 178.896 175.800 0.171 0.000 1.087 129 F CA 2.740 60.879 58.000 0.231 0.000 1.274 129 F CB -0.718 38.367 39.000 0.142 0.000 1.009 129 F HN 0.544 nan 8.300 nan 0.000 0.485 130 G N -0.951 108.027 108.800 0.296 0.000 2.462 130 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 130 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 130 G C 1.865 176.812 174.900 0.079 0.000 1.121 130 G CA 0.738 45.939 45.100 0.168 0.000 0.758 130 G HN 0.503 nan 8.290 nan 0.000 0.559 131 A N 0.489 123.306 122.820 -0.005 0.000 1.972 131 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 131 A C 2.076 179.506 177.584 -0.257 0.000 1.169 131 A CA 1.937 53.863 52.037 -0.185 0.000 0.635 131 A CB -0.512 18.288 19.000 -0.335 0.000 0.810 131 A HN 0.533 nan 8.150 nan 0.000 0.446 132 H N -1.811 117.275 119.070 0.026 0.000 2.465 132 H HA 0.248 4.804 4.556 -0.000 0.000 0.289 132 H C 1.988 177.356 175.328 0.067 0.000 1.022 132 H CA 1.460 57.523 56.048 0.025 0.000 1.340 132 H CB 0.052 29.811 29.762 -0.005 0.000 1.437 132 H HN 0.417 nan 8.280 nan 0.000 0.539 133 M N -0.881 118.854 119.600 0.224 0.000 2.800 133 M HA 0.268 4.748 4.480 -0.000 0.000 0.257 133 M C 2.375 178.730 176.300 0.092 0.000 1.309 133 M CA 0.693 56.090 55.300 0.161 0.000 1.202 133 M CB 0.339 33.056 32.600 0.196 0.000 1.273 133 M HN 0.272 nan 8.290 nan 0.000 0.528 134 A N 1.417 124.287 122.820 0.082 0.000 1.855 134 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 134 A C 1.863 179.461 177.584 0.023 0.000 1.191 134 A CA 1.812 53.875 52.037 0.042 0.000 0.613 134 A CB -0.896 18.127 19.000 0.038 0.000 0.829 134 A HN 0.426 nan 8.150 nan 0.000 0.442 135 N N 0.208 118.914 118.700 0.011 0.000 2.060 135 N HA -0.141 4.599 4.740 -0.000 0.000 0.195 135 N C -0.689 174.816 175.510 -0.007 0.000 1.028 135 N CA 2.070 55.113 53.050 -0.011 0.000 0.861 135 N CB -1.687 36.773 38.487 -0.045 0.000 1.029 135 N HN 0.300 nan 8.380 nan 0.000 0.428 136 P HA -0.090 nan 4.420 nan 0.000 0.216 136 P C 1.591 178.894 177.300 0.005 0.000 1.150 136 P CA 0.932 64.034 63.100 0.004 0.000 0.843 136 P CB 0.039 31.751 31.700 0.020 0.000 0.787 137 L N -1.679 119.551 121.223 0.011 0.000 2.034 137 L HA -0.083 4.257 4.340 -0.000 0.000 0.203 137 L C 2.452 179.325 176.870 0.004 0.000 1.074 137 L CA 1.132 55.977 54.840 0.008 0.000 0.748 137 L CB -1.190 40.876 42.059 0.012 0.000 0.905 137 L HN -0.099 nan 8.230 nan 0.000 0.439 138 L N -0.218 121.008 121.223 0.005 0.000 2.129 138 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 138 L C 2.658 179.530 176.870 0.003 0.000 1.087 138 L CA 1.377 56.221 54.840 0.006 0.000 0.757 138 L CB -0.673 41.392 42.059 0.009 0.000 0.896 138 L HN 0.285 nan 8.230 nan 0.000 0.434 139 R N 0.111 120.609 120.500 -0.004 0.000 2.235 139 R HA -0.083 4.257 4.340 -0.000 0.000 0.213 139 R C 2.013 178.309 176.300 -0.007 0.000 1.059 139 R CA 0.572 56.666 56.100 -0.010 0.000 0.997 139 R CB -0.045 30.244 30.300 -0.019 0.000 0.884 139 R HN 0.334 nan 8.270 nan 0.000 0.462 140 K N 0.114 120.512 120.400 -0.004 0.000 2.432 140 K HA 0.040 4.360 4.320 -0.000 0.000 0.196 140 K C 0.412 177.012 176.600 -0.001 0.000 1.038 140 K CA 0.340 56.625 56.287 -0.003 0.000 0.986 140 K CB 0.446 32.945 32.500 -0.002 0.000 0.782 140 K HN -0.056 nan 8.250 nan 0.000 0.485 145 K N 0.676 121.094 120.400 0.029 0.000 2.379 145 K HA 0.213 4.533 4.320 -0.000 0.000 0.194 145 K C 0.082 176.707 176.600 0.041 0.000 1.031 145 K CA 0.645 56.950 56.287 0.029 0.000 1.037 145 K CB 0.533 33.044 32.500 0.018 0.000 0.824 145 K HN 0.127 nan 8.250 nan 0.000 0.516 146 T N 2.150 116.742 114.554 0.063 0.000 2.767 146 T HA 0.141 4.491 4.350 -0.000 0.000 0.288 146 T C 0.167 174.940 174.700 0.121 0.000 0.963 146 T CA -0.592 61.556 62.100 0.080 0.000 1.019 146 T CB 1.480 70.405 68.868 0.096 0.000 0.923 146 T HN 0.200 nan 8.240 nan 0.000 0.468 147 T N -0.439 114.147 114.554 0.053 0.000 2.934 147 T HA 0.375 4.725 4.350 -0.000 0.000 0.283 147 T C 1.690 176.289 174.700 -0.169 0.000 1.005 147 T CA -0.931 61.175 62.100 0.011 0.000 1.041 147 T CB 0.850 69.712 68.868 -0.011 0.000 1.042 147 T HN 0.195 nan 8.240 nan 0.000 0.505 148 V N 1.534 121.224 119.914 -0.373 0.000 2.324 148 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 148 V C 2.826 178.714 176.094 -0.344 0.000 1.060 148 V CA 1.882 63.761 62.300 -0.702 0.000 1.042 148 V CB -1.479 30.023 31.823 -0.536 0.000 0.650 148 V HN 0.815 nan 8.190 nan 0.000 0.450 149 Q N 0.319 120.006 119.800 -0.188 0.000 2.030 149 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 149 Q C 2.307 178.254 176.000 -0.090 0.000 0.986 149 Q CA 2.088 57.824 55.803 -0.110 0.000 0.843 149 Q CB -0.948 27.750 28.738 -0.066 0.000 0.904 149 Q HN 0.532 nan 8.270 nan 0.000 0.420 150 V N 0.862 120.730 119.914 -0.076 0.000 2.255 150 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 150 V C 2.183 178.247 176.094 -0.049 0.000 1.051 150 V CA 1.902 64.175 62.300 -0.045 0.000 1.018 150 V CB -1.298 30.511 31.823 -0.023 0.000 0.641 150 V HN 0.471 nan 8.190 nan 0.000 0.445 151 A N -0.279 122.494 122.820 -0.078 0.000 1.865 151 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 151 A C 2.292 179.841 177.584 -0.059 0.000 1.191 151 A CA 2.208 54.210 52.037 -0.057 0.000 0.623 151 A CB -0.692 18.262 19.000 -0.076 0.000 0.826 151 A HN 0.637 nan 8.150 nan 0.000 0.444 152 E N -0.459 119.678 120.200 -0.105 0.000 2.160 152 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 152 E C 1.978 178.564 176.600 -0.023 0.000 0.991 152 E CA 1.377 57.741 56.400 -0.059 0.000 0.810 152 E CB -0.120 29.533 29.700 -0.078 0.000 0.742 152 E HN 0.777 nan 8.360 nan 0.000 0.466 153 E N -0.275 119.907 120.200 -0.029 0.000 2.047 153 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 153 E C 1.954 178.549 176.600 -0.008 0.000 0.987 153 E CA 0.926 57.318 56.400 -0.012 0.000 0.799 153 E CB -0.137 29.554 29.700 -0.016 0.000 0.752 153 E HN 0.338 nan 8.360 nan 0.000 0.449 154 A N 1.486 124.300 122.820 -0.010 0.000 1.877 154 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 154 A C 2.129 179.706 177.584 -0.012 0.000 1.186 154 A CA 1.292 53.325 52.037 -0.007 0.000 0.620 154 A CB -0.553 18.447 19.000 -0.001 0.000 0.822 154 A HN 0.309 nan 8.150 nan 0.000 0.443 155 I N 0.042 120.607 120.570 -0.009 0.000 2.163 155 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 155 I C 2.523 178.609 176.117 -0.052 0.000 1.085 155 I CA 1.334 62.623 61.300 -0.019 0.000 1.347 155 I CB -1.385 36.619 38.000 0.007 0.000 1.044 155 I HN 0.147 nan 8.210 nan 0.000 0.408 156 V N 1.352 121.260 119.914 -0.011 0.000 2.490 156 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 156 V C 2.341 178.402 176.094 -0.056 0.000 1.061 156 V CA 1.951 64.250 62.300 -0.001 0.000 1.064 156 V CB -0.954 30.920 31.823 0.086 0.000 0.670 156 V HN 0.543 nan 8.190 nan 0.000 0.461 157 N N 0.455 119.133 118.700 -0.037 0.000 2.216 157 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 157 N C 1.919 177.390 175.510 -0.064 0.000 1.017 157 N CA 1.317 54.344 53.050 -0.038 0.000 0.861 157 N CB 0.031 38.511 38.487 -0.011 0.000 0.986 157 N HN 0.442 nan 8.380 nan 0.000 0.428 158 A N 1.711 124.491 122.820 -0.066 0.000 1.908 158 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 158 A C 2.259 179.772 177.584 -0.119 0.000 1.181 158 A CA 1.237 53.236 52.037 -0.064 0.000 0.627 158 A CB -0.451 18.520 19.000 -0.047 0.000 0.818 158 A HN 0.303 nan 8.150 nan 0.000 0.445 159 M N -0.795 118.668 119.600 -0.227 0.000 2.149 159 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 159 M C 2.203 178.351 176.300 -0.254 0.000 1.064 159 M CA 1.912 56.994 55.300 -0.363 0.000 1.102 159 M CB -1.234 30.850 32.600 -0.860 0.000 1.369 159 M HN 0.625 nan 8.290 nan 0.000 0.408 160 R N 0.291 120.656 120.500 -0.225 0.000 2.073 160 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 160 R C 2.061 178.154 176.300 -0.345 0.000 1.134 160 R CA 1.479 57.419 56.100 -0.267 0.000 0.952 160 R CB -0.188 29.955 30.300 -0.262 0.000 0.850 160 R HN 0.187 nan 8.270 nan 0.000 0.433 161 V N 1.739 121.555 119.914 -0.165 0.000 2.287 161 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 161 V C 2.440 178.543 176.094 0.014 0.000 1.053 161 V CA 1.906 64.213 62.300 0.010 0.000 1.027 161 V CB -0.484 31.376 31.823 0.062 0.000 0.646 161 V HN 0.362 nan 8.190 nan 0.000 0.447 162 L N -1.356 119.852 121.223 -0.025 0.000 2.079 162 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 162 L C 2.511 179.367 176.870 -0.022 0.000 1.081 162 L CA 1.890 56.710 54.840 -0.033 0.000 0.752 162 L CB -0.732 41.313 42.059 -0.023 0.000 0.896 162 L HN 0.400 nan 8.230 nan 0.000 0.433 163 Y N -0.361 119.854 120.300 -0.141 0.000 2.242 163 Y HA -0.270 4.280 4.550 -0.000 0.000 0.291 163 Y C 2.410 178.325 175.900 0.024 0.000 1.137 163 Y CA 1.202 59.249 58.100 -0.089 0.000 1.181 163 Y CB -0.313 38.068 38.460 -0.131 0.000 0.989 163 Y HN 0.045 nan 8.280 nan 0.000 0.527 164 Y N 0.234 120.497 120.300 -0.063 0.000 2.133 164 Y HA -0.138 4.412 4.550 -0.000 0.000 0.287 164 Y C 2.264 178.073 175.900 -0.151 0.000 1.134 164 Y CA 1.675 59.697 58.100 -0.129 0.000 1.133 164 Y CB -0.347 38.042 38.460 -0.119 0.000 0.987 164 Y HN 0.019 nan 8.280 nan 0.000 0.502 165 R N -0.428 120.083 120.500 0.018 0.000 2.308 165 R HA 0.106 4.446 4.340 -0.000 0.000 0.202 165 R C -0.338 175.759 176.300 -0.338 0.000 0.898 165 R CA 0.186 56.224 56.100 -0.103 0.000 1.046 165 R CB -0.360 29.911 30.300 -0.047 0.000 1.026 165 R HN 0.180 nan 8.270 nan 0.000 0.512 166 D N 0.846 120.982 120.400 -0.440 0.000 2.317 166 D HA 0.269 4.909 4.640 -0.000 0.000 0.234 166 D C 0.513 176.628 176.300 -0.309 0.000 1.112 166 D CA -0.294 53.288 54.000 -0.696 0.000 0.840 166 D CB 1.571 41.995 40.800 -0.627 0.000 1.078 166 D HN 0.073 nan 8.370 nan 0.000 0.486 167 A N 4.888 127.575 122.820 -0.222 0.000 2.235 167 A HA -0.009 4.311 4.320 -0.000 0.000 0.208 167 A C 1.288 178.860 177.584 -0.020 0.000 1.172 167 A CA 0.426 52.414 52.037 -0.081 0.000 0.786 167 A CB 0.004 18.987 19.000 -0.029 0.000 0.804 167 A HN 0.402 nan 8.150 nan 0.000 0.479 168 R N 0.322 120.816 120.500 -0.010 0.000 2.662 168 R HA 0.169 4.509 4.340 -0.000 0.000 0.396 168 R C -0.200 176.146 176.300 0.077 0.000 1.096 168 R CA 0.482 56.618 56.100 0.059 0.000 1.081 168 R CB -0.197 30.169 30.300 0.109 0.000 1.382 168 R HN 0.545 nan 8.270 nan 0.000 0.580 169 S N -1.269 114.470 115.700 0.066 0.000 2.664 169 S HA 0.623 5.093 4.470 -0.000 0.000 0.304 169 S C -0.000 174.738 174.600 0.231 0.000 1.099 169 S CA -0.612 57.667 58.200 0.132 0.000 1.003 169 S CB 2.649 65.920 63.200 0.118 0.000 1.092 169 S HN 0.020 nan 8.310 nan 0.000 0.525 170 S N -0.637 115.201 115.700 0.231 0.000 2.648 170 S HA 0.474 4.944 4.470 -0.000 0.000 0.305 170 S C 0.671 175.311 174.600 0.065 0.000 1.094 170 S CA -0.911 57.414 58.200 0.208 0.000 0.983 170 S CB 1.629 64.912 63.200 0.138 0.000 1.101 170 S HN 0.853 nan 8.310 nan 0.000 0.514 171 R N 1.233 121.608 120.500 -0.208 0.000 2.246 171 R HA 0.166 4.506 4.340 -0.000 0.000 0.199 171 R C -0.545 175.692 176.300 -0.105 0.000 0.984 171 R CA 0.462 56.203 56.100 -0.598 0.000 1.015 171 R CB -0.159 29.663 30.300 -0.796 0.000 0.930 171 R HN 0.626 nan 8.270 nan 0.000 0.475 172 N N 0.241 118.951 118.700 0.015 0.000 2.456 172 N HA 0.293 5.033 4.740 -0.000 0.000 0.288 172 N C -0.994 174.643 175.510 0.212 0.000 1.059 172 N CA -0.432 52.660 53.050 0.069 0.000 0.946 172 N CB 1.187 39.684 38.487 0.016 0.000 1.150 172 N HN 0.099 nan 8.380 nan 0.000 0.479 173 F N -2.096 117.833 119.950 -0.034 0.000 2.789 173 F HA 0.771 5.298 4.527 -0.000 0.000 0.319 173 F C -0.964 174.822 175.800 -0.023 0.000 1.168 173 F CA -1.064 56.927 58.000 -0.016 0.000 0.934 173 F CB 1.090 40.074 39.000 -0.026 0.000 1.375 173 F HN 0.199 nan 8.300 nan 0.000 0.480 174 S N 1.310 117.090 115.700 0.133 0.000 2.566 174 S HA 0.812 5.282 4.470 -0.000 0.000 0.298 174 S C -1.518 173.072 174.600 -0.017 0.000 1.083 174 S CA -0.755 57.394 58.200 -0.084 0.000 0.978 174 S CB 1.827 65.005 63.200 -0.037 0.000 1.073 174 S HN 0.831 nan 8.310 nan 0.000 0.491 175 L N 1.859 122.940 121.223 -0.237 0.000 2.455 175 L HA 0.876 5.216 4.340 -0.000 0.000 0.264 175 L C -1.253 175.409 176.870 -0.347 0.000 0.968 175 L CA -0.431 54.325 54.840 -0.140 0.000 0.827 175 L CB 1.530 43.615 42.059 0.044 0.000 1.317 175 L HN 0.802 nan 8.230 nan 0.000 0.407 176 A N 5.394 128.061 122.820 -0.256 0.000 2.401 176 A HA 0.868 5.188 4.320 -0.000 0.000 0.310 176 A C -1.292 176.278 177.584 -0.023 0.000 1.075 176 A CA -0.578 51.332 52.037 -0.211 0.000 0.746 176 A CB 1.552 20.420 19.000 -0.220 0.000 1.277 176 A HN 0.647 nan 8.150 nan 0.000 0.425 177 I N 1.313 121.903 120.570 0.033 0.000 2.498 177 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 177 I C -1.338 174.854 176.117 0.126 0.000 1.032 177 I CA -0.467 60.896 61.300 0.105 0.000 1.073 177 I CB 2.096 40.150 38.000 0.091 0.000 1.251 177 I HN 0.447 nan 8.210 nan 0.000 0.426 178 I N 5.072 125.730 120.570 0.147 0.000 2.437 178 I HA 0.267 4.437 4.170 -0.000 0.000 0.279 178 I C -0.473 175.703 176.117 0.098 0.000 1.028 178 I CA -0.084 61.279 61.300 0.104 0.000 1.142 178 I CB 1.129 39.175 38.000 0.076 0.000 1.266 178 I HN 0.484 nan 8.210 nan 0.000 0.461 179 D N 5.672 126.138 120.400 0.110 0.000 2.192 179 D HA 0.174 4.814 4.640 -0.000 0.000 0.246 179 D C 0.831 177.157 176.300 0.045 0.000 1.042 179 D CA -0.502 53.562 54.000 0.107 0.000 0.847 179 D CB 1.785 42.693 40.800 0.179 0.000 1.186 179 D HN 0.610 nan 8.370 nan 0.000 0.461 180 K N 1.996 122.401 120.400 0.008 0.000 2.574 180 K HA -0.011 4.309 4.320 -0.000 0.000 0.193 180 K C 0.118 176.728 176.600 0.016 0.000 1.035 180 K CA 0.428 56.715 56.287 0.001 0.000 0.982 180 K CB 0.168 32.656 32.500 -0.020 0.000 0.795 180 K HN 0.178 nan 8.250 nan 0.000 0.491 184 L N 1.838 123.100 121.223 0.066 0.000 2.265 184 L HA 0.660 5.000 4.340 -0.000 0.000 0.289 184 L C -0.605 176.328 176.870 0.105 0.000 1.033 184 L CA -0.316 54.578 54.840 0.091 0.000 0.814 184 L CB 1.295 43.411 42.059 0.094 0.000 1.203 184 L HN 0.503 nan 8.230 nan 0.000 0.423 185 T N 5.041 119.661 114.554 0.110 0.000 2.770 185 T HA 0.354 4.704 4.350 -0.000 0.000 0.283 185 T C -0.872 173.911 174.700 0.140 0.000 0.988 185 T CA -0.141 62.022 62.100 0.106 0.000 0.957 185 T CB 0.925 69.830 68.868 0.061 0.000 0.930 185 T HN 0.328 nan 8.240 nan 0.000 0.443 186 F N 4.117 124.076 119.950 0.016 0.000 2.382 186 F HA 0.436 4.963 4.527 -0.000 0.000 0.361 186 F C -0.103 175.695 175.800 -0.004 0.000 1.109 186 F CA -1.082 56.926 58.000 0.014 0.000 1.031 186 F CB 0.799 39.808 39.000 0.014 0.000 1.234 186 F HN 0.313 nan 8.300 nan 0.000 0.445 187 K N 6.411 126.736 120.400 -0.125 0.000 2.264 187 K HA 0.359 4.679 4.320 -0.000 0.000 0.277 187 K C -0.516 176.018 176.600 -0.110 0.000 1.067 187 K CA -0.662 55.582 56.287 -0.072 0.000 0.900 187 K CB 1.590 34.015 32.500 -0.125 0.000 1.124 187 K HN 0.534 nan 8.250 nan 0.000 0.469 188 K N 1.621 122.049 120.400 0.047 0.000 2.123 188 K HA 0.216 4.536 4.320 -0.000 0.000 0.248 188 K C -0.243 176.313 176.600 -0.073 0.000 0.969 188 K CA -0.804 55.509 56.287 0.044 0.000 0.882 188 K CB 0.902 33.504 32.500 0.169 0.000 1.080 188 K HN 0.519 nan 8.250 nan 0.000 0.441 189 N N 0.184 118.825 118.700 -0.098 0.000 2.758 189 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 189 N C -1.241 174.131 175.510 -0.230 0.000 1.076 189 N CA 0.234 53.208 53.050 -0.127 0.000 0.696 189 N CB -1.177 37.271 38.487 -0.065 0.000 0.979 189 N HN 0.229 nan 8.380 nan 0.000 0.550 190 L N 0.186 121.136 121.223 -0.456 0.000 2.468 190 L HA 0.470 4.810 4.340 -0.000 0.000 0.254 190 L C 0.739 177.325 176.870 -0.473 0.000 1.171 190 L CA 0.408 54.878 54.840 -0.617 0.000 0.809 190 L CB 0.605 41.922 42.059 -1.237 0.000 1.155 190 L HN 0.224 nan 8.230 nan 0.000 0.473 191 Q N -0.504 119.150 119.800 -0.243 0.000 2.377 191 Q HA 0.436 4.776 4.340 -0.000 0.000 0.279 191 Q C -1.552 174.509 176.000 0.101 0.000 1.049 191 Q CA -0.855 54.927 55.803 -0.035 0.000 0.825 191 Q CB 2.785 31.488 28.738 -0.058 0.000 1.401 191 Q HN 0.272 nan 8.270 nan 0.000 0.404 192 V N 3.097 123.049 119.914 0.064 0.000 2.521 192 V HA 0.109 4.229 4.120 -0.000 0.000 0.286 192 V C 0.157 176.259 176.094 0.014 0.000 1.034 192 V CA 0.465 62.777 62.300 0.020 0.000 1.045 192 V CB 0.684 32.414 31.823 -0.154 0.000 0.974 192 V HN 0.616 nan 8.190 nan 0.000 0.480 193 E N 3.151 123.376 120.200 0.042 0.000 2.404 193 E HA 0.428 4.778 4.350 -0.000 0.000 0.264 193 E C -0.127 176.516 176.600 0.071 0.000 0.946 193 E CA -1.028 55.405 56.400 0.056 0.000 0.806 193 E CB 0.891 30.618 29.700 0.045 0.000 1.334 193 E HN 0.626 nan 8.360 nan 0.000 0.429 194 N N 0.316 119.070 118.700 0.089 0.000 2.725 194 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 194 N C -0.518 175.075 175.510 0.139 0.000 1.031 194 N CA 0.803 53.913 53.050 0.101 0.000 0.720 194 N CB -1.230 37.300 38.487 0.071 0.000 0.930 194 N HN 0.432 nan 8.380 nan 0.000 0.543 195 M N 0.407 120.130 119.600 0.206 0.000 2.274 195 M HA 0.209 4.689 4.480 -0.000 0.000 0.344 195 M C 0.736 177.202 176.300 0.277 0.000 1.161 195 M CA 0.042 55.523 55.300 0.300 0.000 1.126 195 M CB 1.333 34.217 32.600 0.472 0.000 1.522 195 M HN -0.148 nan 8.290 nan 0.000 0.461 196 K N 1.759 122.267 120.400 0.181 0.000 2.263 196 K HA 0.216 4.536 4.320 -0.000 0.000 0.272 196 K C -0.734 175.820 176.600 -0.076 0.000 1.033 196 K CA 0.090 56.451 56.287 0.125 0.000 0.884 196 K CB 1.259 33.831 32.500 0.120 0.000 1.107 196 K HN 0.745 nan 8.250 nan 0.000 0.460 197 W N 0.475 121.823 121.300 0.080 0.000 2.340 197 W HA 0.017 4.677 4.660 -0.000 0.000 0.250 197 W C 1.311 177.599 176.519 -0.386 0.000 0.952 197 W CA -0.244 56.966 57.345 -0.226 0.000 1.219 197 W CB 0.508 29.912 29.460 -0.093 0.000 0.921 197 W HN 0.686 nan 8.180 nan 0.000 0.603 198 D N 1.226 121.681 120.400 0.093 0.000 2.158 198 D HA -0.268 4.372 4.640 -0.000 0.000 0.197 198 D C 1.924 178.222 176.300 -0.003 0.000 0.995 198 D CA 2.202 56.237 54.000 0.058 0.000 0.846 198 D CB -0.193 40.680 40.800 0.122 0.000 0.941 198 D HN 0.178 nan 8.370 nan 0.000 0.456 199 F N -0.447 119.539 119.950 0.060 0.000 2.408 199 F HA 0.109 4.636 4.527 -0.000 0.000 0.300 199 F C 2.039 177.867 175.800 0.045 0.000 1.090 199 F CA 0.559 58.577 58.000 0.030 0.000 1.427 199 F CB -1.075 37.919 39.000 -0.010 0.000 1.070 199 F HN -0.022 nan 8.300 nan 0.000 0.549 200 A N 2.291 124.748 122.820 -0.606 0.000 1.978 200 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 200 A C 2.418 179.950 177.584 -0.086 0.000 1.170 200 A CA 2.004 53.843 52.037 -0.330 0.000 0.636 200 A CB -0.853 17.988 19.000 -0.266 0.000 0.810 200 A HN 0.673 nan 8.150 nan 0.000 0.448 201 K N -0.833 119.535 120.400 -0.054 0.000 2.283 201 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 201 K C 0.364 176.973 176.600 0.014 0.000 1.048 201 K CA 1.510 57.790 56.287 -0.012 0.000 0.948 201 K CB -0.253 32.245 32.500 -0.002 0.000 0.742 201 K HN 0.268 nan 8.250 nan 0.000 0.458 202 D N 0.906 121.331 120.400 0.041 0.000 2.347 202 D HA 0.044 4.684 4.640 -0.000 0.000 0.213 202 D C 0.336 176.668 176.300 0.054 0.000 0.985 202 D CA 0.387 54.420 54.000 0.054 0.000 0.879 202 D CB 0.224 41.075 40.800 0.084 0.000 0.919 202 D HN 0.186 nan 8.370 nan 0.000 0.526 203 I N 3.030 123.634 120.570 0.057 0.000 2.312 203 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 203 I C 0.527 176.663 176.117 0.032 0.000 1.031 203 I CA -0.413 60.922 61.300 0.058 0.000 1.293 203 I CB 0.429 38.479 38.000 0.084 0.000 1.403 203 I HN -0.138 nan 8.210 nan 0.000 0.484 204 K N 4.820 125.231 120.400 0.019 0.000 2.477 204 K HA 0.764 5.084 4.320 -0.000 0.000 0.255 204 K C 0.005 176.590 176.600 -0.025 0.000 0.952 204 K CA -0.383 55.904 56.287 -0.001 0.000 0.826 204 K CB 2.158 34.650 32.500 -0.013 0.000 1.331 204 K HN 0.679 nan 8.250 nan 0.000 0.437 205 G N 1.600 110.371 108.800 -0.048 0.000 2.697 205 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.240 205 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.240 205 G C -0.443 174.422 174.900 -0.058 0.000 1.346 205 G CA 0.475 45.477 45.100 -0.162 0.000 0.887 205 G HN 1.174 nan 8.290 nan 0.000 0.569 206 Y N -1.943 118.364 120.300 0.011 0.000 2.712 206 Y HA 0.622 5.172 4.550 -0.000 0.000 0.250 206 Y C 1.159 177.064 175.900 0.010 0.000 1.101 206 Y CA 0.101 58.208 58.100 0.012 0.000 1.118 206 Y CB -0.042 38.424 38.460 0.010 0.000 1.203 206 Y HN 1.880 nan 8.280 nan 0.000 0.587 207 G N 0.693 109.485 108.800 -0.014 0.000 3.620 207 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.112 207 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.112 207 G C 0.937 175.809 174.900 -0.047 0.000 2.274 207 G CA 0.268 45.376 45.100 0.014 0.000 1.052 207 G HN 0.405 nan 8.290 nan 0.000 0.298 208 T N -0.492 114.003 114.554 -0.098 0.000 3.037 208 T HA 0.315 4.665 4.350 -0.000 0.000 0.251 208 T C 1.084 175.720 174.700 -0.107 0.000 1.079 208 T CA 1.101 63.152 62.100 -0.081 0.000 1.067 208 T CB 0.338 69.171 68.868 -0.058 0.000 0.948 208 T HN 0.511 nan 8.240 nan 0.000 0.496 209 Q N 1.322 121.015 119.800 -0.178 0.000 2.330 209 Q HA 0.119 4.459 4.340 -0.000 0.000 0.279 209 Q C 0.609 176.554 176.000 -0.093 0.000 1.024 209 Q CA 0.317 56.029 55.803 -0.153 0.000 0.900 209 Q CB 0.627 29.233 28.738 -0.221 0.000 1.221 209 Q HN 0.355 nan 8.270 nan 0.000 0.396 210 K N 3.381 123.741 120.400 -0.066 0.000 2.335 210 K HA 0.136 4.456 4.320 -0.000 0.000 0.195 210 K C 0.635 177.215 176.600 -0.033 0.000 1.058 210 K CA 0.065 56.326 56.287 -0.042 0.000 0.988 210 K CB 0.415 32.896 32.500 -0.032 0.000 0.880 210 K HN 0.604 nan 8.250 nan 0.000 0.513 211 I N 0.000 120.548 120.570 -0.036 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494