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 3ip1_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLRAVRLHAK WDPRPEFKLG PKDIEGKLTW LGSKVWRYPE VRVEEVPEPR DATA SEQUENCE IEKPTEIIIK VKACGICGSD VHXAQTDEEG YILYPGLTGF PVTLGHEFSG DATA SEQUENCE VVVEAGPEAI NRRTNKRFEI GEPVCAEEXL WCGHCRPCAE GFPNHCENLN DATA SEQUENCE ELGFNVDGAF AEYVKVDAKY AWSLRELEGV YEGDRLFLAG SLVEPTSVAY DATA SEQUENCE NAVIVRGGGI RPGDNVVILG GGPIGLAAVA ILKHAGASKV ILSEPSEVRR DATA SEQUENCE NLAKELGADH VIDPTKENFV EAVLDYTNGL GAKLFLEATG VPQLVWPQIE DATA SEQUENCE EVIWRARGIN ATVAIVARAD AKIPLTGEVF QVRRAQIVGS QGHSGHGTFP DATA SEQUENCE RVISLXASGX DXTKIISKTV SXEEIPEYIK RLQTDKSLVK VTXLN 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.613 174.600 0.022 0.000 1.055 0 S CA 0.000 58.206 58.200 0.009 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1 L N 2.892 124.132 121.223 0.029 0.000 2.418 1 L HA 0.657 4.997 4.340 -0.000 0.000 0.265 1 L C 0.694 177.585 176.870 0.035 0.000 1.143 1 L CA -0.605 54.268 54.840 0.054 0.000 0.809 1 L CB 0.733 42.841 42.059 0.082 0.000 1.124 1 L HN 0.702 nan 8.230 nan 0.000 0.456 2 R N 1.089 121.610 120.500 0.034 0.000 2.795 2 R HA 0.875 5.215 4.340 -0.000 0.000 0.275 2 R C -1.332 174.975 176.300 0.011 0.000 0.981 2 R CA -0.533 55.577 56.100 0.016 0.000 0.917 2 R CB 2.267 32.569 30.300 0.004 0.000 1.202 2 R HN 0.764 nan 8.270 nan 0.000 0.469 3 A N 0.953 123.776 122.820 0.005 0.000 2.594 3 A HA 0.514 4.834 4.320 -0.000 0.000 0.295 3 A C -1.358 176.225 177.584 -0.000 0.000 1.071 3 A CA -0.663 51.377 52.037 0.004 0.000 0.685 3 A CB 1.632 20.631 19.000 -0.001 0.000 1.285 3 A HN 0.378 nan 8.150 nan 0.000 0.405 4 V N 2.725 122.645 119.914 0.009 0.000 2.405 4 V HA 0.342 4.462 4.120 -0.000 0.000 0.264 4 V C 0.301 176.382 176.094 -0.022 0.000 1.048 4 V CA 0.173 62.459 62.300 -0.022 0.000 0.966 4 V CB 0.003 31.781 31.823 -0.075 0.000 1.015 4 V HN 0.794 nan 8.190 nan 0.000 0.477 5 R N 4.561 125.035 120.500 -0.043 0.000 2.740 5 R HA 0.690 5.030 4.340 -0.000 0.000 0.282 5 R C -1.065 175.153 176.300 -0.136 0.000 0.969 5 R CA -0.939 55.104 56.100 -0.095 0.000 0.918 5 R CB 2.607 32.860 30.300 -0.078 0.000 1.175 5 R HN 0.564 nan 8.270 nan 0.000 0.464 6 L N 2.708 123.752 121.223 -0.297 0.000 2.313 6 L HA 0.440 4.780 4.340 -0.000 0.000 0.283 6 L C -0.803 175.716 176.870 -0.584 0.000 1.013 6 L CA -0.539 54.048 54.840 -0.423 0.000 0.816 6 L CB 0.947 42.620 42.059 -0.643 0.000 1.236 6 L HN 0.580 nan 8.230 nan 0.000 0.419 7 H N 4.009 122.876 119.070 -0.338 0.000 2.524 7 H HA 0.806 5.362 4.556 -0.000 0.000 0.353 7 H C -0.765 174.428 175.328 -0.225 0.000 1.136 7 H CA -0.604 55.305 56.048 -0.230 0.000 1.193 7 H CB 2.119 31.824 29.762 -0.095 0.000 1.558 7 H HN 0.773 nan 8.280 nan 0.000 0.515 8 A N 2.282 125.096 122.820 -0.009 0.000 2.593 8 A HA 0.475 4.795 4.320 -0.000 0.000 0.290 8 A C -1.048 176.774 177.584 0.397 0.000 1.126 8 A CA -0.897 51.220 52.037 0.134 0.000 0.695 8 A CB 2.137 21.189 19.000 0.088 0.000 1.290 8 A HN 0.629 nan 8.150 nan 0.000 0.414 9 K N 0.891 121.536 120.400 0.408 0.000 2.159 9 K HA 0.328 4.648 4.320 -0.000 0.000 0.266 9 K C -0.792 176.071 176.600 0.438 0.000 0.975 9 K CA -0.378 56.154 56.287 0.409 0.000 0.865 9 K CB 0.891 33.556 32.500 0.276 0.000 1.087 9 K HN 0.701 nan 8.250 nan 0.000 0.446 10 W N 6.247 127.668 121.300 0.201 0.000 2.546 10 W HA 0.169 4.829 4.660 -0.000 0.000 0.323 10 W C -0.984 175.475 176.519 -0.099 0.000 1.272 10 W CA 0.271 57.511 57.345 -0.176 0.000 1.404 10 W CB 0.385 29.704 29.460 -0.236 0.000 1.411 10 W HN 0.755 nan 8.180 nan 0.000 0.480 11 D N 7.699 127.922 120.400 -0.296 0.000 2.934 11 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 11 D C -2.699 173.524 176.300 -0.128 0.000 1.293 11 D CA -1.385 52.552 54.000 -0.104 0.000 0.812 11 D CB 0.977 41.746 40.800 -0.051 0.000 1.439 11 D HN -0.024 nan 8.370 nan 0.000 0.555 12 P HA 0.170 nan 4.420 nan 0.000 0.269 12 P C 0.094 177.354 177.300 -0.066 0.000 1.215 12 P CA -0.185 62.730 63.100 -0.309 0.000 0.780 12 P CB 0.648 32.142 31.700 -0.343 0.000 0.898 13 R N 3.576 123.939 120.500 -0.229 0.000 2.679 13 R HA 0.018 4.358 4.340 -0.000 0.000 0.268 13 R C -1.050 175.223 176.300 -0.044 0.000 1.044 13 R CA -0.822 55.137 56.100 -0.236 0.000 1.105 13 R CB -0.288 29.749 30.300 -0.438 0.000 0.989 13 R HN 0.472 nan 8.270 nan 0.000 0.447 14 P HA -0.222 nan 4.420 nan 0.000 0.219 14 P C 0.572 177.883 177.300 0.018 0.000 1.146 14 P CA 1.428 64.538 63.100 0.016 0.000 0.808 14 P CB 0.131 31.834 31.700 0.005 0.000 0.779 15 E N -0.452 119.746 120.200 -0.002 0.000 2.482 15 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 15 E C 0.417 177.027 176.600 0.016 0.000 1.047 15 E CA -0.328 56.068 56.400 -0.007 0.000 0.869 15 E CB -0.846 28.837 29.700 -0.029 0.000 0.836 15 E HN 0.229 nan 8.360 nan 0.000 0.520 16 F N 2.906 122.797 119.950 -0.097 0.000 2.495 16 F HA 0.240 4.767 4.527 -0.000 0.000 0.365 16 F C -0.029 175.745 175.800 -0.044 0.000 1.090 16 F CA -0.271 57.674 58.000 -0.092 0.000 1.235 16 F CB 0.616 39.526 39.000 -0.150 0.000 1.119 16 F HN -0.306 nan 8.300 nan 0.000 0.562 17 K N 6.526 126.417 120.400 -0.847 0.000 2.270 17 K HA 0.376 4.696 4.320 -0.000 0.000 0.255 17 K C -1.278 174.608 176.600 -1.190 0.000 0.936 17 K CA -1.338 54.513 56.287 -0.727 0.000 0.809 17 K CB 2.080 34.368 32.500 -0.354 0.000 1.131 17 K HN 0.511 nan 8.250 nan 0.000 0.427 18 L N 2.655 123.481 121.223 -0.661 0.000 2.628 18 L HA 0.008 4.348 4.340 -0.000 0.000 0.274 18 L C 0.605 177.365 176.870 -0.183 0.000 1.209 18 L CA 0.999 55.688 54.840 -0.252 0.000 0.930 18 L CB -0.123 41.977 42.059 0.068 0.000 1.183 18 L HN 0.790 nan 8.230 nan 0.000 0.492 19 G N 5.859 114.636 108.800 -0.038 0.000 2.636 19 G HA2 0.288 4.248 3.960 -0.000 0.000 0.246 19 G HA3 0.288 4.248 3.960 -0.000 0.000 0.246 19 G C -1.590 173.323 174.900 0.021 0.000 1.216 19 G CA -0.521 44.579 45.100 -0.000 0.000 0.854 19 G HN 0.708 nan 8.290 nan 0.000 0.572 20 P HA -0.066 nan 4.420 nan 0.000 0.219 20 P C 0.945 178.253 177.300 0.013 0.000 1.146 20 P CA 1.297 64.381 63.100 -0.026 0.000 0.808 20 P CB 0.292 31.952 31.700 -0.067 0.000 0.779 21 K N -1.029 119.389 120.400 0.030 0.000 2.358 21 K HA 0.131 4.451 4.320 -0.000 0.000 0.200 21 K C -0.034 176.731 176.600 0.275 0.000 1.030 21 K CA -0.195 56.164 56.287 0.120 0.000 1.097 21 K CB 0.281 32.815 32.500 0.056 0.000 0.862 21 K HN 0.146 nan 8.250 nan 0.000 0.534 22 D N 1.267 121.838 120.400 0.285 0.000 2.313 22 D HA 0.238 4.878 4.640 -0.000 0.000 0.247 22 D C -0.140 176.300 176.300 0.234 0.000 1.094 22 D CA -0.034 54.180 54.000 0.357 0.000 0.925 22 D CB 1.180 42.260 40.800 0.467 0.000 1.188 22 D HN -0.026 nan 8.370 nan 0.000 0.430 23 I N 1.151 121.838 120.570 0.195 0.000 2.411 23 I HA 0.081 4.250 4.170 -0.000 0.000 0.284 23 I C 0.159 176.169 176.117 -0.179 0.000 1.012 23 I CA -0.962 60.364 61.300 0.043 0.000 1.119 23 I CB 1.476 39.504 38.000 0.046 0.000 1.261 23 I HN 0.179 nan 8.210 nan 0.000 0.448 24 E N 5.264 125.303 120.200 -0.268 0.000 2.820 24 E HA 0.068 4.418 4.350 -0.000 0.000 0.251 24 E C 1.273 177.264 176.600 -1.015 0.000 0.944 24 E CA 1.600 57.600 56.400 -0.668 0.000 0.955 24 E CB 0.115 29.624 29.700 -0.319 0.000 0.904 24 E HN 0.824 nan 8.360 nan 0.000 0.513 25 G N 4.343 111.824 108.800 -2.199 0.000 2.234 25 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 25 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 25 G C 0.898 175.612 174.900 -0.309 0.000 0.987 25 G CA 0.746 45.112 45.100 -1.223 0.000 0.625 25 G HN 0.575 nan 8.290 nan 0.000 0.532 26 K N -1.738 118.522 120.400 -0.233 0.000 2.493 26 K HA 0.541 4.861 4.320 -0.000 0.000 0.201 26 K C -0.108 176.797 176.600 0.509 0.000 1.355 26 K CA 0.322 56.765 56.287 0.259 0.000 0.953 26 K CB 0.965 33.517 32.500 0.086 0.000 1.316 26 K HN 0.323 nan 8.250 nan 0.000 0.522 27 L N 0.843 122.335 121.223 0.448 0.000 2.505 27 L HA 0.418 4.757 4.340 -0.000 0.000 0.266 27 L C -1.545 175.617 176.870 0.486 0.000 0.954 27 L CA -0.059 55.039 54.840 0.431 0.000 0.852 27 L CB 2.486 44.685 42.059 0.234 0.000 1.282 27 L HN -0.063 nan 8.230 nan 0.000 0.403 28 T N 2.405 117.191 114.554 0.385 0.000 2.909 28 T HA 0.343 4.693 4.350 -0.000 0.000 0.299 28 T C -0.239 174.575 174.700 0.190 0.000 1.073 28 T CA -0.171 62.118 62.100 0.315 0.000 0.999 28 T CB 0.781 69.677 68.868 0.046 0.000 1.098 28 T HN 0.626 nan 8.240 nan 0.000 0.477 29 W N 2.565 123.963 121.300 0.163 0.000 2.678 29 W HA 0.339 4.999 4.660 -0.000 0.000 0.256 29 W C 0.722 177.289 176.519 0.079 0.000 1.280 29 W CA 0.033 57.444 57.345 0.110 0.000 1.345 29 W CB 0.085 29.596 29.460 0.085 0.000 1.118 29 W HN 0.346 nan 8.180 nan 0.000 0.629 30 L N 0.349 121.720 121.223 0.246 0.000 2.504 30 L HA 0.408 4.748 4.340 -0.000 0.000 0.249 30 L C 1.680 178.551 176.870 0.002 0.000 1.120 30 L CA -0.386 54.525 54.840 0.120 0.000 0.997 30 L CB 0.153 42.317 42.059 0.175 0.000 1.349 30 L HN -0.025 nan 8.230 nan 0.000 0.439 31 G N 0.997 109.847 108.800 0.083 0.000 2.529 31 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 31 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 31 G C 1.587 176.589 174.900 0.170 0.000 1.177 31 G CA 1.313 46.560 45.100 0.245 0.000 0.773 31 G HN 0.614 nan 8.290 nan 0.000 0.573 32 S N -0.207 115.551 115.700 0.097 0.000 2.515 32 S HA 0.128 4.598 4.470 -0.000 0.000 0.231 32 S C 1.820 176.384 174.600 -0.060 0.000 0.987 32 S CA 0.808 59.059 58.200 0.085 0.000 0.936 32 S CB 0.100 63.329 63.200 0.048 0.000 0.766 32 S HN 0.178 nan 8.310 nan 0.000 0.528 33 K N 0.704 121.006 120.400 -0.164 0.000 2.444 33 K HA 0.360 4.680 4.320 -0.000 0.000 0.193 33 K C 1.155 177.431 176.600 -0.541 0.000 1.024 33 K CA 0.253 56.352 56.287 -0.314 0.000 1.077 33 K CB 0.331 32.756 32.500 -0.124 0.000 0.833 33 K HN 0.427 nan 8.250 nan 0.000 0.517 34 V N -1.740 117.843 119.914 -0.552 0.000 3.177 34 V HA 0.142 4.262 4.120 -0.000 0.000 0.219 34 V C -0.079 175.638 176.094 -0.628 0.000 1.344 34 V CA -0.237 61.456 62.300 -1.012 0.000 1.324 34 V CB 0.213 30.894 31.823 -1.904 0.000 1.165 34 V HN 0.127 nan 8.190 nan 0.000 0.510 35 W N 1.340 122.532 121.300 -0.181 0.000 2.261 35 W HA 0.668 5.327 4.660 -0.000 0.000 0.323 35 W C 0.458 176.902 176.519 -0.126 0.000 1.243 35 W CA 0.049 57.363 57.345 -0.051 0.000 1.210 35 W CB 0.639 30.223 29.460 0.205 0.000 1.149 35 W HN -0.011 nan 8.180 nan 0.000 0.562 36 R N 1.476 121.984 120.500 0.014 0.000 2.698 36 R HA 0.213 4.553 4.340 -0.000 0.000 0.275 36 R C -1.359 174.793 176.300 -0.247 0.000 1.001 36 R CA -0.976 54.828 56.100 -0.493 0.000 0.896 36 R CB 1.031 30.722 30.300 -1.015 0.000 1.218 36 R HN 0.531 nan 8.270 nan 0.000 0.462 37 Y N -0.481 119.764 120.300 -0.092 0.000 3.027 37 Y HA -0.180 4.370 4.550 -0.000 0.000 0.195 37 Y C -2.165 173.719 175.900 -0.026 0.000 1.381 37 Y CA -0.153 57.917 58.100 -0.050 0.000 1.015 37 Y CB -2.148 36.285 38.460 -0.046 0.000 1.329 37 Y HN 0.432 nan 8.280 nan 0.000 0.462 38 P HA 0.202 nan 4.420 nan 0.000 0.271 38 P C -0.050 177.234 177.300 -0.027 0.000 1.218 38 P CA 0.201 63.279 63.100 -0.037 0.000 0.780 38 P CB 1.268 32.904 31.700 -0.105 0.000 0.901 39 E N 0.666 120.833 120.200 -0.054 0.000 2.256 39 E HA 0.415 4.764 4.350 -0.000 0.000 0.268 39 E C -1.129 175.430 176.600 -0.067 0.000 0.877 39 E CA -1.033 55.340 56.400 -0.045 0.000 0.757 39 E CB 2.320 32.005 29.700 -0.024 0.000 1.183 39 E HN 0.120 nan 8.360 nan 0.000 0.418 40 V N 4.320 124.187 119.914 -0.078 0.000 2.384 40 V HA 0.525 4.645 4.120 -0.000 0.000 0.287 40 V C -0.305 175.750 176.094 -0.065 0.000 1.020 40 V CA -0.678 61.569 62.300 -0.089 0.000 0.850 40 V CB 1.069 32.818 31.823 -0.123 0.000 0.987 40 V HN 0.551 nan 8.190 nan 0.000 0.436 41 R N 3.175 123.652 120.500 -0.038 0.000 2.698 41 R HA 0.545 4.885 4.340 -0.000 0.000 0.275 41 R C -1.292 174.990 176.300 -0.030 0.000 1.001 41 R CA -0.867 55.210 56.100 -0.039 0.000 0.896 41 R CB 1.983 32.261 30.300 -0.037 0.000 1.218 41 R HN 0.383 nan 8.270 nan 0.000 0.462 42 V N 2.756 122.645 119.914 -0.041 0.000 2.529 42 V HA 0.070 4.190 4.120 -0.000 0.000 0.292 42 V C 0.769 176.854 176.094 -0.015 0.000 1.028 42 V CA 0.486 62.768 62.300 -0.031 0.000 1.074 42 V CB 0.200 32.000 31.823 -0.037 0.000 0.958 42 V HN 0.839 nan 8.190 nan 0.000 0.481 43 E N 3.131 123.332 120.200 0.000 0.000 2.458 43 E HA 0.551 4.901 4.350 -0.000 0.000 0.278 43 E C -1.007 175.600 176.600 0.011 0.000 1.004 43 E CA -1.071 55.334 56.400 0.007 0.000 0.823 43 E CB 1.716 31.432 29.700 0.027 0.000 1.396 43 E HN 0.533 nan 8.360 nan 0.000 0.463 44 E N 0.477 120.683 120.200 0.010 0.000 2.354 44 E HA 0.321 4.671 4.350 -0.000 0.000 0.269 44 E C -0.503 176.107 176.600 0.017 0.000 1.036 44 E CA -0.457 55.949 56.400 0.011 0.000 0.876 44 E CB 1.627 31.331 29.700 0.006 0.000 1.009 44 E HN 0.387 nan 8.360 nan 0.000 0.416 45 V N 0.734 120.657 119.914 0.015 0.000 2.876 45 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 45 V C -2.499 173.598 176.094 0.006 0.000 1.085 45 V CA -2.301 60.007 62.300 0.012 0.000 0.945 45 V CB 1.350 33.179 31.823 0.010 0.000 1.017 45 V HN 0.560 nan 8.190 nan 0.000 0.428 46 P HA 0.214 nan 4.420 nan 0.000 0.270 46 P C -0.289 177.000 177.300 -0.018 0.000 1.223 46 P CA -0.055 63.039 63.100 -0.009 0.000 0.785 46 P CB 0.466 32.160 31.700 -0.010 0.000 0.923 47 E N 2.203 122.381 120.200 -0.036 0.000 2.384 47 E HA 0.106 4.456 4.350 -0.000 0.000 0.266 47 E C -1.647 174.914 176.600 -0.064 0.000 1.012 47 E CA -1.239 55.119 56.400 -0.069 0.000 0.901 47 E CB -0.272 29.369 29.700 -0.098 0.000 0.967 47 E HN 0.409 nan 8.360 nan 0.000 0.435 48 P HA 0.143 nan 4.420 nan 0.000 0.272 48 P C -0.884 176.378 177.300 -0.064 0.000 1.223 48 P CA -0.076 62.992 63.100 -0.053 0.000 0.784 48 P CB 0.810 32.488 31.700 -0.037 0.000 0.923 49 R N 1.464 121.938 120.500 -0.044 0.000 2.574 49 R HA 0.419 4.759 4.340 -0.000 0.000 0.288 49 R C -0.209 176.074 176.300 -0.029 0.000 1.004 49 R CA -1.012 55.064 56.100 -0.041 0.000 0.895 49 R CB 1.478 31.758 30.300 -0.034 0.000 1.191 49 R HN 0.390 nan 8.270 nan 0.000 0.444 50 I N 3.208 123.761 120.570 -0.028 0.000 2.872 50 I HA -0.109 4.061 4.170 -0.000 0.000 0.287 50 I C 0.933 177.041 176.117 -0.015 0.000 1.197 50 I CA 0.951 62.239 61.300 -0.019 0.000 1.390 50 I CB 0.322 38.312 38.000 -0.017 0.000 1.400 50 I HN 0.790 nan 8.210 nan 0.000 0.544 51 E N 5.041 125.234 120.200 -0.011 0.000 2.465 51 E HA 0.179 4.529 4.350 -0.000 0.000 0.209 51 E C -0.155 176.442 176.600 -0.006 0.000 0.951 51 E CA 0.554 56.949 56.400 -0.008 0.000 0.997 51 E CB 0.623 30.320 29.700 -0.005 0.000 1.025 51 E HN 0.476 nan 8.360 nan 0.000 0.500 52 K N -0.228 120.168 120.400 -0.007 0.000 2.422 52 K HA 0.287 4.607 4.320 -0.000 0.000 0.251 52 K C -2.318 174.277 176.600 -0.009 0.000 0.933 52 K CA -2.060 54.222 56.287 -0.008 0.000 0.798 52 K CB 2.048 34.543 32.500 -0.009 0.000 1.238 52 K HN -0.264 nan 8.250 nan 0.000 0.428 53 P HA -0.144 nan 4.420 nan 0.000 0.225 53 P C 0.810 178.107 177.300 -0.006 0.000 1.148 53 P CA 1.142 64.238 63.100 -0.006 0.000 0.779 53 P CB 0.055 31.751 31.700 -0.007 0.000 0.780 54 T N -4.720 109.824 114.554 -0.016 0.000 3.107 54 T HA 0.130 4.480 4.350 -0.000 0.000 0.249 54 T C 0.535 175.221 174.700 -0.024 0.000 1.096 54 T CA -0.133 61.953 62.100 -0.025 0.000 1.012 54 T CB -0.448 68.387 68.868 -0.056 0.000 0.977 54 T HN 0.130 nan 8.240 nan 0.000 0.527 55 E N 1.406 121.596 120.200 -0.017 0.000 2.319 55 E HA 0.596 4.946 4.350 -0.000 0.000 0.268 55 E C -0.048 176.541 176.600 -0.018 0.000 1.050 55 E CA -0.765 55.624 56.400 -0.018 0.000 0.878 55 E CB 1.270 30.963 29.700 -0.012 0.000 1.066 55 E HN 0.595 nan 8.360 nan 0.000 0.406 56 I N -1.797 118.749 120.570 -0.041 0.000 3.108 56 I HA 0.604 4.774 4.170 -0.000 0.000 0.312 56 I C -0.831 175.259 176.117 -0.045 0.000 1.095 56 I CA -1.186 60.072 61.300 -0.069 0.000 1.000 56 I CB 1.624 39.502 38.000 -0.203 0.000 1.229 56 I HN 0.357 nan 8.210 nan 0.000 0.454 57 I N 3.237 123.787 120.570 -0.034 0.000 2.466 57 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 57 I C -0.898 175.250 176.117 0.051 0.000 1.026 57 I CA -0.480 60.827 61.300 0.012 0.000 1.078 57 I CB 2.268 40.266 38.000 -0.003 0.000 1.249 57 I HN 0.435 nan 8.210 nan 0.000 0.429 58 I N 5.760 126.388 120.570 0.097 0.000 2.406 58 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 58 I C 0.027 176.223 176.117 0.131 0.000 0.999 58 I CA -0.760 60.606 61.300 0.110 0.000 1.124 58 I CB 1.793 39.887 38.000 0.158 0.000 1.289 58 I HN 0.461 nan 8.210 nan 0.000 0.441 59 K N 6.314 126.756 120.400 0.070 0.000 2.262 59 K HA 0.299 4.619 4.320 -0.000 0.000 0.288 59 K C -0.705 175.760 176.600 -0.225 0.000 1.090 59 K CA -0.420 55.729 56.287 -0.230 0.000 0.918 59 K CB 0.541 32.937 32.500 -0.174 0.000 1.139 59 K HN 0.413 nan 8.250 nan 0.000 0.462 60 V N 5.718 125.477 119.914 -0.258 0.000 2.599 60 V HA -0.054 4.066 4.120 -0.000 0.000 0.300 60 V C 1.163 177.128 176.094 -0.214 0.000 1.034 60 V CA 0.366 62.582 62.300 -0.141 0.000 1.115 60 V CB 0.999 32.725 31.823 -0.160 0.000 0.934 60 V HN 0.813 nan 8.190 nan 0.000 0.485 61 K N 2.879 123.157 120.400 -0.202 0.000 2.306 61 K HA 0.446 4.766 4.320 -0.000 0.000 0.200 61 K C 0.404 176.929 176.600 -0.125 0.000 1.083 61 K CA 0.926 57.017 56.287 -0.325 0.000 0.959 61 K CB 0.950 32.923 32.500 -0.880 0.000 0.994 61 K HN 0.744 nan 8.250 nan 0.000 0.492 62 A N 0.315 123.136 122.820 0.003 0.000 2.515 62 A HA 0.576 4.896 4.320 -0.000 0.000 0.298 62 A C -1.398 176.237 177.584 0.086 0.000 1.059 62 A CA -0.646 51.423 52.037 0.053 0.000 0.698 62 A CB 1.640 20.689 19.000 0.082 0.000 1.289 62 A HN 0.199 nan 8.150 nan 0.000 0.404 63 C N 1.623 120.968 119.300 0.074 0.000 2.607 63 C HA 0.745 5.204 4.460 -0.000 0.000 0.350 63 C C 0.628 175.670 174.990 0.086 0.000 1.101 63 C CA 0.283 59.308 59.018 0.012 0.000 1.282 63 C CB 0.404 28.016 27.740 -0.213 0.000 1.825 63 C HN 1.455 nan 8.230 nan 0.000 0.460 64 G N 4.655 113.454 108.800 -0.001 0.000 2.476 64 G HA2 0.553 4.513 3.960 -0.000 0.000 0.269 64 G HA3 0.553 4.513 3.960 -0.000 0.000 0.269 64 G C -0.460 174.498 174.900 0.097 0.000 1.195 64 G CA -0.468 44.656 45.100 0.040 0.000 0.843 64 G HN 0.872 nan 8.290 nan 0.000 0.545 65 I N 0.820 121.496 120.570 0.177 0.000 2.371 65 I HA 0.151 4.321 4.170 -0.000 0.000 0.290 65 I C 0.653 176.796 176.117 0.043 0.000 1.028 65 I CA -0.360 61.057 61.300 0.194 0.000 1.345 65 I CB 1.008 39.067 38.000 0.098 0.000 1.407 65 I HN 0.353 nan 8.210 nan 0.000 0.501 66 C N 5.072 124.369 119.300 -0.004 0.000 2.398 66 C HA 0.466 4.926 4.460 -0.000 0.000 0.364 66 C C 1.965 176.978 174.990 0.038 0.000 1.219 66 C CA -0.173 58.864 59.018 0.032 0.000 2.312 66 C CB 0.696 28.492 27.740 0.093 0.000 2.428 66 C HN 1.028 nan 8.230 nan 0.000 0.564 67 G N 2.550 111.378 108.800 0.047 0.000 2.475 67 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 67 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 67 G C 1.660 176.486 174.900 -0.124 0.000 1.125 67 G CA 1.360 46.424 45.100 -0.060 0.000 0.755 67 G HN 0.788 nan 8.290 nan 0.000 0.565 68 S N 0.702 116.483 115.700 0.136 0.000 2.370 68 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 68 S C 2.025 176.615 174.600 -0.016 0.000 1.033 68 S CA 1.453 59.765 58.200 0.185 0.000 1.011 68 S CB -0.255 63.156 63.200 0.352 0.000 0.852 68 S HN 0.462 nan 8.310 nan 0.000 0.457 69 D N 1.013 121.390 120.400 -0.038 0.000 2.117 69 D HA -0.062 4.578 4.640 -0.000 0.000 0.198 69 D C 2.138 178.395 176.300 -0.072 0.000 0.982 69 D CA 0.902 54.853 54.000 -0.081 0.000 0.828 69 D CB -0.527 40.277 40.800 0.007 0.000 0.967 69 D HN 0.248 nan 8.370 nan 0.000 0.464 70 V N 1.815 121.668 119.914 -0.102 0.000 2.252 70 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 70 V C 1.351 177.419 176.094 -0.044 0.000 1.056 70 V CA 1.521 63.746 62.300 -0.124 0.000 1.022 70 V CB -0.663 31.030 31.823 -0.216 0.000 0.641 70 V HN 0.264 nan 8.190 nan 0.000 0.445 74 Q N 1.415 121.267 119.800 0.086 0.000 2.230 74 Q HA 0.570 4.910 4.340 -0.000 0.000 0.248 74 Q C -0.043 176.032 176.000 0.124 0.000 0.915 74 Q CA 0.409 56.278 55.803 0.111 0.000 0.900 74 Q CB 1.108 29.948 28.738 0.170 0.000 1.229 74 Q HN 0.540 nan 8.270 nan 0.000 0.439 75 T N -0.606 114.009 114.554 0.102 0.000 2.924 75 T HA 0.405 4.754 4.350 -0.000 0.000 0.291 75 T C -0.392 174.367 174.700 0.098 0.000 1.045 75 T CA -0.991 61.169 62.100 0.100 0.000 1.015 75 T CB 1.302 70.213 68.868 0.072 0.000 1.103 75 T HN 0.659 nan 8.240 nan 0.000 0.496 76 D N 0.539 121.003 120.400 0.107 0.000 2.380 76 D HA 0.125 4.765 4.640 -0.000 0.000 0.254 76 D C 1.114 177.470 176.300 0.093 0.000 1.288 76 D CA -0.530 53.526 54.000 0.093 0.000 1.008 76 D CB 0.265 41.119 40.800 0.091 0.000 1.099 76 D HN 0.714 nan 8.370 nan 0.000 0.537 77 E N -0.819 119.430 120.200 0.082 0.000 2.204 77 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 77 E C 1.063 177.724 176.600 0.101 0.000 0.990 77 E CA 1.046 57.494 56.400 0.080 0.000 0.821 77 E CB -0.124 29.614 29.700 0.063 0.000 0.750 77 E HN 0.479 nan 8.360 nan 0.000 0.477 78 E N -0.638 119.639 120.200 0.128 0.000 2.489 78 E HA 0.089 4.438 4.350 -0.000 0.000 0.193 78 E C 0.989 177.617 176.600 0.047 0.000 1.057 78 E CA 0.528 57.022 56.400 0.155 0.000 0.866 78 E CB 0.671 30.515 29.700 0.239 0.000 0.916 78 E HN 0.359 nan 8.360 nan 0.000 0.500 79 G N -0.259 108.547 108.800 0.009 0.000 2.176 79 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.232 79 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.232 79 G C -0.285 174.382 174.900 -0.387 0.000 0.986 79 G CA -0.328 44.652 45.100 -0.200 0.000 0.643 79 G HN 0.265 nan 8.290 nan 0.000 0.522 80 Y N 1.376 121.600 120.300 -0.126 0.000 2.319 80 Y HA 0.512 5.062 4.550 -0.000 0.000 0.328 80 Y C 1.720 177.628 175.900 0.012 0.000 1.133 80 Y CA -0.480 57.572 58.100 -0.080 0.000 1.265 80 Y CB 0.558 38.969 38.460 -0.083 0.000 1.218 80 Y HN 0.458 nan 8.280 nan 0.000 0.508 81 I N 1.650 122.347 120.570 0.212 0.000 2.880 81 I HA -0.107 4.063 4.170 -0.000 0.000 0.296 81 I C 0.401 176.653 176.117 0.226 0.000 1.220 81 I CA 0.183 61.621 61.300 0.230 0.000 1.435 81 I CB 0.640 38.830 38.000 0.315 0.000 1.339 81 I HN 0.736 nan 8.210 nan 0.000 0.583 82 L N 4.609 125.963 121.223 0.218 0.000 2.313 82 L HA -0.024 4.316 4.340 -0.000 0.000 0.214 82 L C 0.854 177.831 176.870 0.179 0.000 1.119 82 L CA 0.468 55.401 54.840 0.156 0.000 0.809 82 L CB -0.468 41.659 42.059 0.114 0.000 0.933 82 L HN 0.678 nan 8.230 nan 0.000 0.449 83 Y N 3.522 123.938 120.300 0.193 0.000 2.496 83 Y HA 0.076 4.626 4.550 -0.000 0.000 0.334 83 Y C -1.511 174.487 175.900 0.164 0.000 1.080 83 Y CA -2.282 55.947 58.100 0.215 0.000 1.355 83 Y CB 0.743 39.386 38.460 0.305 0.000 1.193 83 Y HN -0.090 nan 8.280 nan 0.000 0.523 84 P HA 0.159 nan 4.420 nan 0.000 0.251 84 P C 0.345 177.451 177.300 -0.323 0.000 1.223 84 P CA 0.641 63.550 63.100 -0.318 0.000 0.796 84 P CB 0.693 32.247 31.700 -0.243 0.000 1.068 85 G N 0.410 108.821 108.800 -0.648 0.000 3.008 85 G HA2 0.443 4.403 3.960 -0.000 0.000 0.181 85 G HA3 0.443 4.403 3.960 -0.000 0.000 0.181 85 G C -1.000 173.910 174.900 0.018 0.000 1.309 85 G CA -0.547 44.407 45.100 -0.244 0.000 1.009 85 G HN 0.142 nan 8.290 nan 0.000 0.584 86 L N 1.655 122.811 121.223 -0.112 0.000 2.462 86 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 86 L C 0.113 176.946 176.870 -0.061 0.000 1.166 86 L CA 0.321 54.945 54.840 -0.359 0.000 0.880 86 L CB 0.213 41.702 42.059 -0.951 0.000 1.142 86 L HN 0.635 nan 8.230 nan 0.000 0.473 87 T N 1.863 116.356 114.554 -0.101 0.000 3.172 87 T HA 0.684 5.034 4.350 -0.000 0.000 0.320 87 T C -0.309 174.160 174.700 -0.385 0.000 1.085 87 T CA -0.279 61.627 62.100 -0.323 0.000 1.052 87 T CB 1.292 69.847 68.868 -0.521 0.000 1.107 87 T HN 0.861 nan 8.240 nan 0.000 0.458 88 G N 2.372 110.859 108.800 -0.522 0.000 2.866 88 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 88 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 88 G C -1.196 173.507 174.900 -0.329 0.000 1.476 88 G CA -0.575 44.392 45.100 -0.222 0.000 1.048 88 G HN 0.488 nan 8.290 nan 0.000 0.542 89 F N 2.166 121.864 119.950 -0.421 0.000 2.470 89 F HA 0.613 5.140 4.527 -0.000 0.000 0.329 89 F C -1.572 174.057 175.800 -0.286 0.000 1.072 89 F CA -3.023 54.613 58.000 -0.605 0.000 0.989 89 F CB 1.698 39.985 39.000 -1.187 0.000 1.193 89 F HN 0.230 nan 8.300 nan 0.000 0.481 90 P HA 0.342 nan 4.420 nan 0.000 0.272 90 P C -1.056 176.164 177.300 -0.134 0.000 1.230 90 P CA -0.164 62.774 63.100 -0.269 0.000 0.788 90 P CB 1.952 33.294 31.700 -0.596 0.000 0.949 91 V N 0.422 120.237 119.914 -0.165 0.000 3.120 91 V HA 0.282 4.402 4.120 -0.000 0.000 0.303 91 V C -0.650 175.366 176.094 -0.129 0.000 1.238 91 V CA -0.527 61.724 62.300 -0.083 0.000 1.008 91 V CB 2.513 34.357 31.823 0.034 0.000 1.064 91 V HN 0.605 nan 8.190 nan 0.000 0.434 92 T N 6.572 121.070 114.554 -0.094 0.000 2.779 92 T HA 0.444 4.794 4.350 -0.000 0.000 0.296 92 T C 0.086 174.735 174.700 -0.085 0.000 0.938 92 T CA 0.129 62.182 62.100 -0.079 0.000 1.119 92 T CB 0.104 68.930 68.868 -0.070 0.000 0.891 92 T HN 0.456 nan 8.240 nan 0.000 0.526 93 L N 2.434 123.634 121.223 -0.038 0.000 2.466 93 L HA 0.622 4.962 4.340 -0.000 0.000 0.257 93 L C 1.051 177.844 176.870 -0.129 0.000 1.189 93 L CA -0.267 54.556 54.840 -0.027 0.000 0.813 93 L CB 0.366 42.493 42.059 0.113 0.000 1.118 93 L HN 0.916 nan 8.230 nan 0.000 0.471 94 G N 0.675 109.253 108.800 -0.369 0.000 3.226 94 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.685 94 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.685 94 G C -0.460 174.138 174.900 -0.503 0.000 1.207 94 G CA -0.151 44.339 45.100 -1.017 0.000 0.877 94 G HN 1.088 nan 8.290 nan 0.000 0.585 95 H N -0.145 118.741 119.070 -0.307 0.000 3.566 95 H HA 0.251 4.807 4.556 -0.000 0.000 0.259 95 H C -0.201 175.222 175.328 0.159 0.000 1.184 95 H CA 0.233 56.287 56.048 0.010 0.000 1.107 95 H CB 0.757 30.576 29.762 0.096 0.000 1.726 95 H HN 0.508 nan 8.280 nan 0.000 0.743 96 E N 1.994 122.118 120.200 -0.127 0.000 2.751 96 E HA 0.293 4.643 4.350 -0.000 0.000 0.219 96 E C -1.220 175.407 176.600 0.045 0.000 1.060 96 E CA -0.650 55.731 56.400 -0.030 0.000 0.893 96 E CB 0.737 30.354 29.700 -0.138 0.000 1.300 96 E HN 0.340 nan 8.360 nan 0.000 0.433 97 F N -0.491 119.412 119.950 -0.077 0.000 2.613 97 F HA 0.748 5.275 4.527 -0.000 0.000 0.314 97 F C -0.545 175.264 175.800 0.015 0.000 1.075 97 F CA -1.093 56.866 58.000 -0.067 0.000 0.945 97 F CB 1.424 40.352 39.000 -0.120 0.000 1.310 97 F HN 0.017 nan 8.300 nan 0.000 0.467 98 S N 0.651 116.387 115.700 0.061 0.000 2.627 98 S HA 1.040 5.510 4.470 -0.000 0.000 0.283 98 S C -0.657 174.101 174.600 0.262 0.000 1.127 98 S CA -0.231 58.006 58.200 0.061 0.000 0.863 98 S CB 1.562 64.849 63.200 0.145 0.000 1.121 98 S HN 1.972 nan 8.310 nan 0.000 0.479 99 G N -0.342 108.631 108.800 0.287 0.000 2.435 99 G HA2 0.503 4.463 3.960 -0.000 0.000 0.296 99 G HA3 0.503 4.463 3.960 -0.000 0.000 0.296 99 G C -2.029 173.026 174.900 0.259 0.000 1.240 99 G CA -0.164 45.032 45.100 0.160 0.000 0.872 99 G HN 1.198 nan 8.290 nan 0.000 0.480 100 V N 0.605 120.581 119.914 0.104 0.000 2.495 100 V HA 0.506 4.626 4.120 -0.000 0.000 0.298 100 V C 0.344 176.484 176.094 0.076 0.000 1.031 100 V CA -0.681 61.697 62.300 0.131 0.000 0.871 100 V CB 1.525 33.410 31.823 0.103 0.000 0.988 100 V HN 0.650 nan 8.190 nan 0.000 0.432 101 V N 6.022 125.967 119.914 0.051 0.000 2.599 101 V HA 0.054 4.174 4.120 -0.000 0.000 0.300 101 V C 1.022 177.146 176.094 0.051 0.000 1.034 101 V CA 0.872 63.169 62.300 -0.006 0.000 1.115 101 V CB 1.229 33.005 31.823 -0.078 0.000 0.934 101 V HN 0.864 nan 8.190 nan 0.000 0.485 102 V N 1.053 121.001 119.914 0.057 0.000 3.502 102 V HA 0.519 4.639 4.120 -0.000 0.000 0.288 102 V C 0.273 176.387 176.094 0.034 0.000 1.461 102 V CA 0.239 62.581 62.300 0.071 0.000 1.029 102 V CB 0.156 32.057 31.823 0.131 0.000 0.843 102 V HN 0.848 nan 8.190 nan 0.000 0.438 103 E N 0.088 120.297 120.200 0.016 0.000 2.381 103 E HA 0.725 5.075 4.350 -0.000 0.000 0.286 103 E C -1.483 175.116 176.600 -0.001 0.000 0.960 103 E CA -0.036 56.366 56.400 0.003 0.000 0.793 103 E CB 2.217 31.905 29.700 -0.021 0.000 1.225 103 E HN 0.543 nan 8.360 nan 0.000 0.420 104 A N 2.439 125.270 122.820 0.020 0.000 2.455 104 A HA 0.773 5.093 4.320 -0.000 0.000 0.300 104 A C -0.077 177.527 177.584 0.034 0.000 1.040 104 A CA -0.096 51.963 52.037 0.036 0.000 0.697 104 A CB 1.602 20.665 19.000 0.104 0.000 1.265 104 A HN 0.597 nan 8.150 nan 0.000 0.407 105 G N 0.967 109.783 108.800 0.026 0.000 2.651 105 G HA2 0.468 4.428 3.960 -0.000 0.000 0.260 105 G HA3 0.468 4.428 3.960 -0.000 0.000 0.260 105 G C -1.696 173.218 174.900 0.024 0.000 1.216 105 G CA -1.089 44.022 45.100 0.017 0.000 0.913 105 G HN 0.409 nan 8.290 nan 0.000 0.535 106 P HA 0.024 nan 4.420 nan 0.000 0.221 106 P C 0.908 178.212 177.300 0.008 0.000 1.150 106 P CA 1.080 64.186 63.100 0.010 0.000 0.800 106 P CB 0.306 32.008 31.700 0.003 0.000 0.787 107 E N -0.854 119.349 120.200 0.005 0.000 2.496 107 E HA 0.303 4.653 4.350 -0.000 0.000 0.200 107 E C 0.086 176.687 176.600 0.002 0.000 1.016 107 E CA -0.385 56.013 56.400 -0.004 0.000 0.962 107 E CB 0.200 29.893 29.700 -0.011 0.000 1.071 107 E HN 0.053 nan 8.360 nan 0.000 0.457 108 A N 2.152 124.992 122.820 0.033 0.000 2.807 108 A HA 0.234 4.554 4.320 -0.000 0.000 0.307 108 A C -0.071 177.586 177.584 0.123 0.000 1.532 108 A CA -0.364 51.724 52.037 0.087 0.000 1.215 108 A CB -0.304 18.766 19.000 0.118 0.000 1.127 108 A HN 0.117 nan 8.150 nan 0.000 0.543 109 I N 2.025 122.606 120.570 0.019 0.000 2.365 109 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 109 I C 0.287 176.215 176.117 -0.316 0.000 1.004 109 I CA -0.549 60.677 61.300 -0.122 0.000 1.311 109 I CB 0.922 38.851 38.000 -0.119 0.000 1.401 109 I HN 0.549 nan 8.210 nan 0.000 0.491 110 N N 5.906 124.159 118.700 -0.745 0.000 2.408 110 N HA 0.150 4.890 4.740 -0.000 0.000 0.257 110 N C 1.014 176.212 175.510 -0.521 0.000 1.064 110 N CA -0.081 52.250 53.050 -1.198 0.000 0.952 110 N CB 0.789 38.338 38.487 -1.564 0.000 1.093 110 N HN 0.399 nan 8.380 nan 0.000 0.490 111 R N 2.352 122.621 120.500 -0.384 0.000 2.159 111 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 111 R C 1.787 178.013 176.300 -0.123 0.000 1.131 111 R CA 1.068 57.031 56.100 -0.230 0.000 0.982 111 R CB 0.011 30.144 30.300 -0.277 0.000 0.868 111 R HN 0.586 nan 8.270 nan 0.000 0.453 112 R N 0.452 120.881 120.500 -0.119 0.000 2.117 112 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 112 R C 1.628 177.885 176.300 -0.072 0.000 1.143 112 R CA 2.134 58.204 56.100 -0.049 0.000 0.968 112 R CB -0.039 30.244 30.300 -0.028 0.000 0.863 112 R HN 0.355 nan 8.270 nan 0.000 0.444 113 T N -3.977 110.496 114.554 -0.134 0.000 2.975 113 T HA 0.076 4.426 4.350 -0.000 0.000 0.257 113 T C 0.581 175.219 174.700 -0.103 0.000 1.003 113 T CA 0.298 62.333 62.100 -0.107 0.000 0.932 113 T CB 0.165 68.959 68.868 -0.124 0.000 1.087 113 T HN 0.338 nan 8.240 nan 0.000 0.512 114 N N 1.009 119.631 118.700 -0.130 0.000 2.693 114 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 114 N C -0.686 174.758 175.510 -0.110 0.000 1.119 114 N CA 1.027 54.010 53.050 -0.112 0.000 0.717 114 N CB -1.227 37.219 38.487 -0.069 0.000 1.071 114 N HN 0.721 nan 8.380 nan 0.000 0.555 115 K N -0.396 119.918 120.400 -0.143 0.000 2.395 115 K HA 0.394 4.714 4.320 -0.000 0.000 0.245 115 K C -0.064 176.444 176.600 -0.155 0.000 1.017 115 K CA -0.966 55.250 56.287 -0.117 0.000 0.852 115 K CB 1.268 33.718 32.500 -0.084 0.000 1.311 115 K HN 0.083 nan 8.250 nan 0.000 0.452 116 R N 1.318 121.768 120.500 -0.083 0.000 2.523 116 R HA -0.038 4.302 4.340 -0.000 0.000 0.281 116 R C -0.669 175.613 176.300 -0.030 0.000 0.969 116 R CA 0.235 56.314 56.100 -0.034 0.000 1.093 116 R CB 0.070 30.375 30.300 0.010 0.000 0.917 116 R HN 0.386 nan 8.270 nan 0.000 0.408 117 F N 3.179 123.118 119.950 -0.018 0.000 2.595 117 F HA -0.075 4.452 4.527 -0.000 0.000 0.359 117 F C 0.951 176.754 175.800 0.005 0.000 1.147 117 F CA 0.957 58.953 58.000 -0.007 0.000 1.341 117 F CB 0.495 39.492 39.000 -0.006 0.000 1.104 117 F HN 0.471 nan 8.300 nan 0.000 0.603 118 E N 3.035 123.388 120.200 0.255 0.000 2.238 118 E HA 0.433 4.783 4.350 -0.000 0.000 0.267 118 E C -0.871 175.824 176.600 0.158 0.000 0.887 118 E CA -1.106 55.389 56.400 0.158 0.000 0.769 118 E CB 1.942 31.697 29.700 0.092 0.000 1.187 118 E HN 0.289 nan 8.360 nan 0.000 0.416 119 I N 1.941 122.576 120.570 0.108 0.000 2.906 119 I HA -0.011 4.159 4.170 -0.000 0.000 0.302 119 I C 1.522 177.696 176.117 0.097 0.000 1.220 119 I CA 2.280 63.633 61.300 0.089 0.000 1.441 119 I CB -0.106 37.933 38.000 0.065 0.000 1.336 119 I HN 1.013 nan 8.210 nan 0.000 0.565 120 G N 3.825 112.687 108.800 0.103 0.000 2.232 120 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 120 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 120 G C 0.286 175.269 174.900 0.138 0.000 0.996 120 G CA -0.004 45.163 45.100 0.112 0.000 0.626 120 G HN 0.656 nan 8.290 nan 0.000 0.509 121 E N 3.148 123.444 120.200 0.160 0.000 2.328 121 E HA 0.419 4.769 4.350 -0.000 0.000 0.265 121 E C -1.795 174.915 176.600 0.184 0.000 1.057 121 E CA -1.578 54.939 56.400 0.195 0.000 0.916 121 E CB 0.629 30.528 29.700 0.331 0.000 0.993 121 E HN 0.307 nan 8.360 nan 0.000 0.446 122 P HA 0.024 nan 4.420 nan 0.000 0.276 122 P C -0.917 176.465 177.300 0.137 0.000 1.235 122 P CA -0.208 62.995 63.100 0.171 0.000 0.772 122 P CB 0.858 32.561 31.700 0.004 0.000 0.871 123 V N 1.642 121.637 119.914 0.136 0.000 3.078 123 V HA 0.771 4.891 4.120 -0.000 0.000 0.311 123 V C 0.093 176.196 176.094 0.016 0.000 1.138 123 V CA -0.937 61.421 62.300 0.096 0.000 1.007 123 V CB 1.323 33.165 31.823 0.033 0.000 1.045 123 V HN 0.849 nan 8.190 nan 0.000 0.432 124 C N 0.968 120.274 119.300 0.010 0.000 2.710 124 C HA 1.099 5.559 4.460 -0.000 0.000 0.367 124 C C 0.262 175.200 174.990 -0.086 0.000 1.315 124 C CA -0.031 58.881 59.018 -0.176 0.000 1.764 124 C CB 0.994 28.691 27.740 -0.073 0.000 2.182 124 C HN 2.167 nan 8.230 nan 0.000 0.491 125 A N -0.207 122.474 122.820 -0.232 0.000 2.587 125 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 125 A C -0.955 176.642 177.584 0.022 0.000 1.087 125 A CA -0.538 51.496 52.037 -0.004 0.000 0.692 125 A CB 0.768 19.798 19.000 0.051 0.000 1.291 125 A HN 0.912 nan 8.150 nan 0.000 0.407 126 E N 1.028 121.163 120.200 -0.108 0.000 2.390 126 E HA 0.259 4.609 4.350 -0.000 0.000 0.261 126 E C -0.074 176.574 176.600 0.080 0.000 1.076 126 E CA -0.388 55.919 56.400 -0.153 0.000 0.905 126 E CB 0.893 30.580 29.700 -0.021 0.000 0.984 126 E HN 0.595 nan 8.360 nan 0.000 0.427 130 W N 0.036 121.378 121.300 0.071 0.000 2.170 130 W HA 0.261 4.921 4.660 -0.000 0.000 0.342 130 W C 1.364 177.976 176.519 0.155 0.000 1.294 130 W CA -0.179 57.236 57.345 0.116 0.000 1.246 130 W CB 0.177 29.700 29.460 0.106 0.000 1.156 130 W HN 0.643 nan 8.180 nan 0.000 0.572 131 C N 0.141 119.627 119.300 0.309 0.000 2.485 131 C HA 0.359 4.819 4.460 -0.000 0.000 0.277 131 C C 2.007 177.100 174.990 0.172 0.000 1.376 131 C CA 0.854 59.930 59.018 0.096 0.000 1.759 131 C CB -1.149 26.462 27.740 -0.216 0.000 1.970 131 C HN 1.252 nan 8.230 nan 0.000 0.509 132 G N 1.082 110.091 108.800 0.348 0.000 2.225 132 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 132 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 132 G C 0.526 175.530 174.900 0.173 0.000 0.988 132 G CA 1.307 46.620 45.100 0.355 0.000 0.625 132 G HN 1.067 nan 8.290 nan 0.000 0.527 133 H N -1.317 117.847 119.070 0.157 0.000 3.205 133 H HA 0.466 5.022 4.556 -0.000 0.000 0.252 133 H C 1.851 177.229 175.328 0.085 0.000 1.015 133 H CA 0.414 56.522 56.048 0.099 0.000 1.192 133 H CB -0.904 28.908 29.762 0.083 0.000 1.474 133 H HN 0.935 nan 8.280 nan 0.000 0.484 134 C N 0.674 119.933 119.300 -0.068 0.000 2.705 134 C HA 0.263 4.722 4.460 -0.000 0.000 0.348 134 C C 2.293 177.323 174.990 0.067 0.000 1.386 134 C CA -0.209 58.836 59.018 0.045 0.000 2.361 134 C CB 1.243 28.985 27.740 0.003 0.000 2.486 134 C HN 0.785 nan 8.230 nan 0.000 0.728 135 R N 1.062 121.606 120.500 0.074 0.000 2.073 135 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 135 R C -0.685 175.671 176.300 0.093 0.000 1.134 135 R CA 2.042 58.187 56.100 0.075 0.000 0.952 135 R CB -1.448 28.891 30.300 0.065 0.000 0.850 135 R HN 0.647 nan 8.270 nan 0.000 0.433 136 P HA -0.123 nan 4.420 nan 0.000 0.215 136 P C 1.120 178.501 177.300 0.136 0.000 1.157 136 P CA 1.278 64.484 63.100 0.177 0.000 0.868 136 P CB -0.109 31.701 31.700 0.185 0.000 0.788 137 C N -0.576 118.761 119.300 0.061 0.000 2.432 137 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 137 C C 2.900 177.854 174.990 -0.060 0.000 1.249 137 C CA 1.323 60.326 59.018 -0.025 0.000 1.725 137 C CB -1.769 25.977 27.740 0.010 0.000 2.028 137 C HN 0.229 nan 8.230 nan 0.000 0.477 138 A N 0.078 122.898 122.820 -0.000 0.000 2.024 138 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 138 A C 1.930 179.494 177.584 -0.035 0.000 1.164 138 A CA 1.676 53.712 52.037 -0.002 0.000 0.643 138 A CB -0.504 18.520 19.000 0.039 0.000 0.806 138 A HN 0.770 nan 8.150 nan 0.000 0.451 139 E N -2.016 118.173 120.200 -0.018 0.000 2.474 139 E HA 0.262 4.612 4.350 -0.000 0.000 0.194 139 E C 0.957 177.329 176.600 -0.380 0.000 1.041 139 E CA 0.303 56.680 56.400 -0.039 0.000 0.874 139 E CB 0.064 29.890 29.700 0.209 0.000 0.914 139 E HN 0.750 nan 8.360 nan 0.000 0.498 140 G N 1.312 109.843 108.800 -0.448 0.000 2.131 140 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.201 140 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.201 140 G C -0.191 174.142 174.900 -0.946 0.000 1.000 140 G CA -0.470 44.199 45.100 -0.720 0.000 0.680 140 G HN 0.157 nan 8.290 nan 0.000 0.514 141 F N 0.457 120.359 119.950 -0.079 0.000 2.523 141 F HA 0.394 4.921 4.527 -0.000 0.000 0.322 141 F C -1.200 174.620 175.800 0.033 0.000 1.361 141 F CA -2.293 55.732 58.000 0.041 0.000 1.151 141 F CB 1.619 40.688 39.000 0.115 0.000 1.391 141 F HN -0.043 nan 8.300 nan 0.000 0.566 142 P HA -0.041 nan 4.420 nan 0.000 0.236 142 P C 0.704 178.020 177.300 0.026 0.000 1.177 142 P CA 0.861 63.903 63.100 -0.097 0.000 0.773 142 P CB 0.374 31.717 31.700 -0.594 0.000 0.878 143 N N -0.204 118.524 118.700 0.047 0.000 2.571 143 N HA -0.079 4.661 4.740 -0.000 0.000 0.189 143 N C 0.658 175.915 175.510 -0.421 0.000 1.154 143 N CA 0.800 53.763 53.050 -0.146 0.000 0.907 143 N CB -0.311 38.076 38.487 -0.166 0.000 0.977 143 N HN 0.468 nan 8.380 nan 0.000 0.449 144 H N -1.006 118.130 119.070 0.110 0.000 2.510 144 H HA 0.106 4.662 4.556 -0.000 0.000 0.266 144 H C 0.132 175.517 175.328 0.095 0.000 1.146 144 H CA -0.546 55.558 56.048 0.094 0.000 0.993 144 H CB -0.144 29.663 29.762 0.074 0.000 1.727 144 H HN 0.066 nan 8.280 nan 0.000 0.590 145 C N 2.183 121.575 119.300 0.153 0.000 2.538 145 C HA -0.042 4.418 4.460 -0.000 0.000 0.408 145 C C 1.766 176.831 174.990 0.124 0.000 1.421 145 C CA 0.344 59.446 59.018 0.141 0.000 1.642 145 C CB -0.108 27.740 27.740 0.181 0.000 2.553 145 C HN 0.604 nan 8.230 nan 0.000 0.604 146 E N 2.441 122.693 120.200 0.086 0.000 2.481 146 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 146 E C 0.187 176.832 176.600 0.075 0.000 1.047 146 E CA 0.474 56.907 56.400 0.056 0.000 0.867 146 E CB 0.068 29.788 29.700 0.034 0.000 0.858 146 E HN 0.659 nan 8.360 nan 0.000 0.513 147 N N 0.722 119.486 118.700 0.107 0.000 2.610 147 N HA 0.065 4.805 4.740 -0.000 0.000 0.307 147 N C -1.015 174.598 175.510 0.172 0.000 1.813 147 N CA -0.032 53.102 53.050 0.140 0.000 0.901 147 N CB 1.064 39.611 38.487 0.099 0.000 1.354 147 N HN -0.052 nan 8.380 nan 0.000 0.491 148 L N 0.893 122.259 121.223 0.237 0.000 2.417 148 L HA 0.438 4.778 4.340 -0.000 0.000 0.268 148 L C 0.144 177.072 176.870 0.098 0.000 1.158 148 L CA -0.171 54.770 54.840 0.168 0.000 0.819 148 L CB 0.725 42.894 42.059 0.183 0.000 1.112 148 L HN 0.332 nan 8.230 nan 0.000 0.458 149 N N 1.597 120.295 118.700 -0.004 0.000 2.381 149 N HA 0.545 5.285 4.740 -0.000 0.000 0.294 149 N C -1.354 174.077 175.510 -0.132 0.000 1.216 149 N CA -0.647 52.363 53.050 -0.067 0.000 0.803 149 N CB 2.111 40.571 38.487 -0.045 0.000 1.372 149 N HN 0.688 nan 8.380 nan 0.000 0.500 150 E N 1.055 121.184 120.200 -0.120 0.000 2.260 150 E HA 0.206 4.556 4.350 -0.000 0.000 0.266 150 E C -0.918 175.704 176.600 0.038 0.000 0.887 150 E CA -0.732 55.609 56.400 -0.097 0.000 0.777 150 E CB 2.412 31.971 29.700 -0.234 0.000 1.205 150 E HN 0.261 nan 8.360 nan 0.000 0.414 151 L N 2.369 123.606 121.223 0.024 0.000 2.513 151 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 151 L C 1.168 178.126 176.870 0.148 0.000 1.187 151 L CA 1.753 56.624 54.840 0.052 0.000 0.895 151 L CB 0.169 42.258 42.059 0.049 0.000 1.147 151 L HN 0.874 nan 8.230 nan 0.000 0.483 152 G N 2.899 111.711 108.800 0.021 0.000 2.148 152 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.254 152 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.254 152 G C 0.443 175.151 174.900 -0.322 0.000 0.981 152 G CA 0.749 45.783 45.100 -0.111 0.000 0.670 152 G HN 0.616 nan 8.290 nan 0.000 0.528 153 F N -0.138 119.764 119.950 -0.081 0.000 2.495 153 F HA 0.252 4.779 4.527 -0.000 0.000 0.272 153 F C 1.846 177.556 175.800 -0.150 0.000 0.919 153 F CA 0.671 58.601 58.000 -0.116 0.000 1.178 153 F CB -0.093 38.799 39.000 -0.180 0.000 1.030 153 F HN 0.244 nan 8.300 nan 0.000 0.777 154 N N -0.194 118.534 118.700 0.047 0.000 2.118 154 N HA 0.154 4.894 4.740 -0.000 0.000 0.226 154 N C -0.935 174.564 175.510 -0.018 0.000 1.305 154 N CA 0.394 53.425 53.050 -0.033 0.000 0.890 154 N CB 0.715 39.163 38.487 -0.066 0.000 1.118 154 N HN 0.045 nan 8.380 nan 0.000 0.511 155 V N 1.369 121.277 119.914 -0.011 0.000 2.588 155 V HA 0.265 4.384 4.120 -0.000 0.000 0.304 155 V C -0.713 175.357 176.094 -0.040 0.000 1.042 155 V CA -0.952 61.333 62.300 -0.025 0.000 0.877 155 V CB 1.939 33.741 31.823 -0.035 0.000 0.996 155 V HN 0.003 nan 8.190 nan 0.000 0.425 156 D N 3.495 123.866 120.400 -0.050 0.000 2.531 156 D HA 0.248 4.888 4.640 -0.000 0.000 0.239 156 D C 0.552 176.783 176.300 -0.113 0.000 1.144 156 D CA 0.866 54.822 54.000 -0.073 0.000 0.869 156 D CB 1.527 42.289 40.800 -0.062 0.000 1.160 156 D HN 0.751 nan 8.370 nan 0.000 0.484 157 G N 0.691 109.402 108.800 -0.148 0.000 2.849 157 G HA2 0.492 4.452 3.960 -0.000 0.000 0.174 157 G HA3 0.492 4.452 3.960 -0.000 0.000 0.174 157 G C 0.250 174.935 174.900 -0.358 0.000 1.370 157 G CA 0.064 45.017 45.100 -0.245 0.000 1.040 157 G HN 0.444 nan 8.290 nan 0.000 0.582 158 A N -1.217 121.289 122.820 -0.524 0.000 2.470 158 A HA 0.500 4.820 4.320 -0.000 0.000 0.251 158 A C 0.038 177.374 177.584 -0.412 0.000 1.245 158 A CA -0.369 51.283 52.037 -0.640 0.000 0.932 158 A CB 0.002 18.282 19.000 -1.199 0.000 1.037 158 A HN 0.265 nan 8.150 nan 0.000 0.522 159 F N 1.490 121.321 119.950 -0.200 0.000 2.678 159 F HA 0.560 5.086 4.527 -0.000 0.000 0.358 159 F C 0.849 176.566 175.800 -0.138 0.000 1.256 159 F CA -0.193 57.716 58.000 -0.151 0.000 1.278 159 F CB -0.601 38.319 39.000 -0.134 0.000 1.681 159 F HN 0.315 nan 8.300 nan 0.000 0.661 160 A N 0.842 123.662 122.820 -0.000 0.000 2.564 160 A HA 0.529 4.849 4.320 -0.000 0.000 0.291 160 A C 0.652 178.171 177.584 -0.108 0.000 1.102 160 A CA -0.723 51.288 52.037 -0.044 0.000 0.660 160 A CB 0.854 19.817 19.000 -0.062 0.000 1.283 160 A HN 0.336 nan 8.150 nan 0.000 0.430 161 E N -0.942 119.190 120.200 -0.114 0.000 2.170 161 E HA 0.067 4.416 4.350 -0.000 0.000 0.191 161 E C -0.786 175.427 176.600 -0.644 0.000 0.981 161 E CA 1.237 57.454 56.400 -0.306 0.000 0.830 161 E CB 0.068 29.667 29.700 -0.168 0.000 0.775 161 E HN 0.540 nan 8.360 nan 0.000 0.470 162 Y N -0.912 119.343 120.300 -0.074 0.000 2.553 162 Y HA 0.504 5.054 4.550 -0.000 0.000 0.347 162 Y C -0.583 175.244 175.900 -0.121 0.000 1.019 162 Y CA -1.076 56.975 58.100 -0.081 0.000 1.032 162 Y CB 2.171 40.595 38.460 -0.059 0.000 1.284 162 Y HN -0.274 nan 8.280 nan 0.000 0.466 163 V N 2.659 122.579 119.914 0.010 0.000 2.925 163 V HA 0.552 4.671 4.120 -0.000 0.000 0.311 163 V C -1.527 174.553 176.094 -0.023 0.000 1.104 163 V CA -0.947 61.298 62.300 -0.092 0.000 0.954 163 V CB 2.134 33.754 31.823 -0.339 0.000 1.022 163 V HN 0.767 nan 8.190 nan 0.000 0.427 164 K N 4.683 125.066 120.400 -0.029 0.000 2.206 164 K HA 0.806 5.126 4.320 -0.000 0.000 0.264 164 K C -1.227 175.378 176.600 0.008 0.000 0.967 164 K CA -0.466 55.818 56.287 -0.006 0.000 0.844 164 K CB 1.784 34.277 32.500 -0.011 0.000 1.099 164 K HN 0.807 nan 8.250 nan 0.000 0.441 165 V N -0.378 119.556 119.914 0.033 0.000 3.114 165 V HA 0.375 4.495 4.120 -0.000 0.000 0.308 165 V C -0.536 175.592 176.094 0.056 0.000 1.168 165 V CA -1.234 61.114 62.300 0.080 0.000 1.015 165 V CB 1.675 33.594 31.823 0.160 0.000 1.050 165 V HN 0.828 nan 8.190 nan 0.000 0.433 166 D N 1.396 121.856 120.400 0.101 0.000 2.458 166 D HA 0.265 4.904 4.640 -0.000 0.000 0.243 166 D C 1.328 177.557 176.300 -0.119 0.000 1.146 166 D CA 0.819 54.791 54.000 -0.048 0.000 0.877 166 D CB 2.089 42.781 40.800 -0.180 0.000 1.176 166 D HN 0.957 nan 8.370 nan 0.000 0.461 167 A N 4.830 127.588 122.820 -0.105 0.000 1.986 167 A HA -0.240 4.079 4.320 -0.000 0.000 0.220 167 A C 1.941 179.450 177.584 -0.126 0.000 1.171 167 A CA 1.941 53.964 52.037 -0.023 0.000 0.640 167 A CB -0.448 18.620 19.000 0.115 0.000 0.811 167 A HN 0.774 nan 8.150 nan 0.000 0.451 168 K N -1.939 118.248 120.400 -0.355 0.000 2.515 168 K HA -0.096 4.224 4.320 -0.000 0.000 0.196 168 K C 0.773 177.043 176.600 -0.550 0.000 1.038 168 K CA 1.241 57.241 56.287 -0.479 0.000 0.967 168 K CB -0.327 31.829 32.500 -0.574 0.000 0.780 168 K HN 0.491 nan 8.250 nan 0.000 0.483 169 Y N 1.005 121.164 120.300 -0.235 0.000 2.462 169 Y HA 0.360 4.910 4.550 -0.000 0.000 0.261 169 Y C 0.898 176.698 175.900 -0.166 0.000 1.146 169 Y CA -0.621 57.365 58.100 -0.189 0.000 1.283 169 Y CB 0.311 38.658 38.460 -0.188 0.000 1.090 169 Y HN 0.115 nan 8.280 nan 0.000 0.526 170 A N -0.564 122.190 122.820 -0.110 0.000 2.301 170 A HA 0.591 4.910 4.320 -0.000 0.000 0.312 170 A C -1.461 176.035 177.584 -0.145 0.000 1.182 170 A CA -0.337 51.676 52.037 -0.041 0.000 0.826 170 A CB 0.203 19.164 19.000 -0.066 0.000 1.134 170 A HN 0.375 nan 8.150 nan 0.000 0.501 171 W N 1.245 122.657 121.300 0.187 0.000 2.839 171 W HA 0.514 5.174 4.660 -0.000 0.000 0.334 171 W C 0.562 177.191 176.519 0.183 0.000 1.064 171 W CA -0.258 57.212 57.345 0.209 0.000 1.236 171 W CB 2.039 31.649 29.460 0.250 0.000 1.405 171 W HN 0.716 nan 8.180 nan 0.000 0.478 172 S N 2.664 118.604 115.700 0.399 0.000 2.568 172 S HA 0.202 4.672 4.470 -0.000 0.000 0.282 172 S C 0.359 175.067 174.600 0.179 0.000 1.338 172 S CA 0.122 58.483 58.200 0.268 0.000 1.045 172 S CB 0.431 63.749 63.200 0.198 0.000 0.873 172 S HN 0.579 nan 8.310 nan 0.000 0.516 173 L N 4.135 125.414 121.223 0.092 0.000 2.910 173 L HA 0.325 4.665 4.340 -0.000 0.000 0.252 173 L C 2.049 178.907 176.870 -0.020 0.000 1.195 173 L CA -0.285 54.552 54.840 -0.006 0.000 1.003 173 L CB -0.223 41.778 42.059 -0.096 0.000 1.328 173 L HN 0.610 nan 8.230 nan 0.000 0.540 174 R N 1.541 122.059 120.500 0.029 0.000 2.134 174 R HA -0.252 4.088 4.340 -0.000 0.000 0.248 174 R C 1.860 178.167 176.300 0.012 0.000 1.143 174 R CA 2.176 58.290 56.100 0.024 0.000 0.957 174 R CB -0.152 30.174 30.300 0.043 0.000 0.867 174 R HN 0.396 nan 8.270 nan 0.000 0.441 175 E N -0.268 119.942 120.200 0.017 0.000 2.267 175 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 175 E C 1.623 178.242 176.600 0.032 0.000 0.998 175 E CA 1.113 57.526 56.400 0.021 0.000 0.830 175 E CB -0.101 29.611 29.700 0.020 0.000 0.751 175 E HN 0.417 nan 8.360 nan 0.000 0.491 176 L N 0.907 122.140 121.223 0.016 0.000 2.418 176 L HA 0.035 4.375 4.340 -0.000 0.000 0.218 176 L C 0.614 177.532 176.870 0.080 0.000 1.125 176 L CA 0.181 55.070 54.840 0.081 0.000 0.835 176 L CB -0.327 41.703 42.059 -0.049 0.000 0.953 176 L HN 0.030 nan 8.230 nan 0.000 0.454 177 E N 0.815 121.023 120.200 0.013 0.000 2.417 177 E HA 0.161 4.511 4.350 -0.000 0.000 0.261 177 E C 1.073 177.685 176.600 0.020 0.000 1.000 177 E CA 0.641 57.045 56.400 0.007 0.000 0.919 177 E CB 0.510 30.210 29.700 -0.000 0.000 0.955 177 E HN 0.330 nan 8.360 nan 0.000 0.455 178 G N 1.874 110.683 108.800 0.016 0.000 2.268 178 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.240 178 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.240 178 G C 0.888 175.775 174.900 -0.021 0.000 1.010 178 G CA 0.262 45.363 45.100 0.001 0.000 0.618 178 G HN 0.437 nan 8.290 nan 0.000 0.516 179 V N -0.627 119.278 119.914 -0.015 0.000 2.672 179 V HA 0.338 4.458 4.120 -0.000 0.000 0.242 179 V C 0.784 176.720 176.094 -0.263 0.000 1.059 179 V CA 1.149 63.377 62.300 -0.120 0.000 1.081 179 V CB -0.049 31.730 31.823 -0.073 0.000 0.752 179 V HN 0.316 nan 8.190 nan 0.000 0.472 180 Y N 1.092 121.362 120.300 -0.051 0.000 2.402 180 Y HA 0.465 5.015 4.550 -0.000 0.000 0.332 180 Y C 0.330 176.201 175.900 -0.049 0.000 0.960 180 Y CA -0.875 57.193 58.100 -0.053 0.000 1.228 180 Y CB 0.505 38.918 38.460 -0.078 0.000 1.120 180 Y HN 0.213 nan 8.280 nan 0.000 0.491 181 E N 2.509 122.750 120.200 0.069 0.000 2.259 181 E HA 0.391 4.741 4.350 -0.000 0.000 0.281 181 E C 0.814 177.458 176.600 0.074 0.000 1.037 181 E CA 0.386 56.816 56.400 0.049 0.000 0.854 181 E CB 1.019 30.731 29.700 0.021 0.000 1.051 181 E HN 0.920 nan 8.360 nan 0.000 0.409 182 G N 4.478 113.325 108.800 0.078 0.000 2.565 182 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.295 182 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.295 182 G C 0.614 175.623 174.900 0.181 0.000 1.165 182 G CA 0.349 45.518 45.100 0.115 0.000 0.977 182 G HN 0.628 nan 8.290 nan 0.000 0.546 183 D N 0.765 121.273 120.400 0.179 0.000 2.219 183 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 183 D C 2.639 179.060 176.300 0.201 0.000 0.970 183 D CA 0.985 55.127 54.000 0.238 0.000 0.851 183 D CB -0.212 40.667 40.800 0.131 0.000 0.943 183 D HN 0.489 nan 8.370 nan 0.000 0.488 184 R N 0.220 120.801 120.500 0.136 0.000 2.127 184 R HA -0.112 4.227 4.340 -0.000 0.000 0.238 184 R C 2.378 178.709 176.300 0.051 0.000 1.134 184 R CA 0.512 56.689 56.100 0.128 0.000 0.975 184 R CB -0.425 29.985 30.300 0.183 0.000 0.865 184 R HN 0.244 nan 8.270 nan 0.000 0.447 185 L N 0.072 121.286 121.223 -0.015 0.000 2.042 185 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 185 L C 1.601 178.232 176.870 -0.399 0.000 1.076 185 L CA 1.565 56.241 54.840 -0.274 0.000 0.749 185 L CB -0.116 41.697 42.059 -0.410 0.000 0.893 185 L HN 0.043 nan 8.230 nan 0.000 0.432 186 F N -0.658 119.258 119.950 -0.056 0.000 2.335 186 F HA -0.045 4.482 4.527 -0.000 0.000 0.296 186 F C 2.131 177.885 175.800 -0.078 0.000 1.091 186 F CA 0.690 58.653 58.000 -0.061 0.000 1.399 186 F CB -0.386 38.598 39.000 -0.027 0.000 1.067 186 F HN -0.031 nan 8.300 nan 0.000 0.520 187 L N -0.305 120.970 121.223 0.086 0.000 2.046 187 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 187 L C 2.743 179.563 176.870 -0.084 0.000 1.077 187 L CA 1.290 56.138 54.840 0.013 0.000 0.747 187 L CB -1.054 41.020 42.059 0.026 0.000 0.896 187 L HN 0.159 nan 8.230 nan 0.000 0.432 188 A N 0.331 123.027 122.820 -0.207 0.000 1.902 188 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 188 A C 2.403 179.806 177.584 -0.302 0.000 1.181 188 A CA 1.662 53.480 52.037 -0.366 0.000 0.623 188 A CB -1.218 17.256 19.000 -0.876 0.000 0.818 188 A HN 0.445 nan 8.150 nan 0.000 0.443 189 G N 0.099 108.744 108.800 -0.258 0.000 2.422 189 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 189 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 189 G C 1.905 176.710 174.900 -0.158 0.000 1.146 189 G CA 1.733 46.713 45.100 -0.199 0.000 0.769 189 G HN 0.902 nan 8.290 nan 0.000 0.547 190 S N 0.078 115.721 115.700 -0.095 0.000 2.474 190 S HA 0.123 4.593 4.470 -0.000 0.000 0.235 190 S C 1.994 176.539 174.600 -0.093 0.000 0.997 190 S CA 0.586 58.746 58.200 -0.066 0.000 0.949 190 S CB -0.165 63.032 63.200 -0.005 0.000 0.766 190 S HN 0.264 nan 8.310 nan 0.000 0.517 191 L N 0.865 122.013 121.223 -0.126 0.000 2.607 191 L HA 0.246 4.586 4.340 -0.000 0.000 0.228 191 L C 1.973 178.728 176.870 -0.192 0.000 1.123 191 L CA -0.081 54.683 54.840 -0.126 0.000 0.890 191 L CB -0.005 41.988 42.059 -0.110 0.000 1.103 191 L HN 0.179 nan 8.230 nan 0.000 0.468 192 V N -0.183 119.565 119.914 -0.276 0.000 2.358 192 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 192 V C 2.563 178.317 176.094 -0.566 0.000 1.047 192 V CA 1.728 63.744 62.300 -0.473 0.000 1.035 192 V CB -0.282 31.182 31.823 -0.598 0.000 0.658 192 V HN 0.482 nan 8.190 nan 0.000 0.452 193 E N 0.549 120.535 120.200 -0.357 0.000 2.031 193 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 193 E C -0.038 176.517 176.600 -0.075 0.000 0.994 193 E CA 2.083 58.369 56.400 -0.191 0.000 0.800 193 E CB -1.117 28.581 29.700 -0.003 0.000 0.752 193 E HN 0.478 nan 8.360 nan 0.000 0.447 194 P HA -0.050 nan 4.420 nan 0.000 0.219 194 P C 1.412 178.725 177.300 0.021 0.000 1.150 194 P CA 1.330 64.456 63.100 0.043 0.000 0.814 194 P CB -0.263 31.461 31.700 0.041 0.000 0.787 195 T N -0.167 114.354 114.554 -0.055 0.000 2.788 195 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 195 T C 2.086 176.780 174.700 -0.010 0.000 1.044 195 T CA 1.692 63.764 62.100 -0.046 0.000 1.139 195 T CB -0.683 68.116 68.868 -0.115 0.000 0.867 195 T HN 0.140 nan 8.240 nan 0.000 0.454 196 S N 0.625 116.272 115.700 -0.089 0.000 2.406 196 S HA -0.026 4.443 4.470 -0.000 0.000 0.228 196 S C 2.282 177.001 174.600 0.199 0.000 1.020 196 S CA 0.386 58.580 58.200 -0.010 0.000 0.965 196 S CB -0.320 62.785 63.200 -0.157 0.000 0.798 196 S HN 0.278 nan 8.310 nan 0.000 0.488 197 V N 2.040 122.078 119.914 0.207 0.000 2.287 197 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 197 V C 2.635 178.837 176.094 0.181 0.000 1.053 197 V CA 1.852 64.289 62.300 0.229 0.000 1.027 197 V CB -1.146 30.811 31.823 0.223 0.000 0.646 197 V HN 0.546 nan 8.190 nan 0.000 0.447 198 A N -1.258 121.652 122.820 0.150 0.000 1.898 198 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 198 A C 2.156 179.821 177.584 0.135 0.000 1.181 198 A CA 1.869 53.980 52.037 0.124 0.000 0.620 198 A CB -0.774 18.283 19.000 0.095 0.000 0.819 198 A HN 0.586 nan 8.150 nan 0.000 0.442 199 Y N 1.111 121.429 120.300 0.030 0.000 2.128 199 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 199 Y C 2.355 178.280 175.900 0.042 0.000 1.154 199 Y CA 2.197 60.309 58.100 0.021 0.000 1.149 199 Y CB -0.426 38.029 38.460 -0.008 0.000 0.976 199 Y HN 0.467 nan 8.280 nan 0.000 0.505 200 N N 0.048 118.934 118.700 0.310 0.000 2.104 200 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 200 N C 1.849 177.425 175.510 0.111 0.000 1.024 200 N CA 1.766 54.946 53.050 0.217 0.000 0.853 200 N CB -0.564 38.056 38.487 0.221 0.000 1.008 200 N HN 0.440 nan 8.380 nan 0.000 0.424 201 A N -0.091 122.793 122.820 0.108 0.000 1.877 201 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 201 A C 2.354 179.961 177.584 0.038 0.000 1.186 201 A CA 2.230 54.315 52.037 0.080 0.000 0.620 201 A CB -0.920 18.138 19.000 0.096 0.000 0.822 201 A HN 0.333 nan 8.150 nan 0.000 0.443 202 V N -3.578 116.334 119.914 -0.004 0.000 2.992 202 V HA 0.083 4.203 4.120 -0.000 0.000 0.250 202 V C 1.915 177.942 176.094 -0.112 0.000 1.090 202 V CA 0.848 63.121 62.300 -0.045 0.000 1.101 202 V CB -0.414 31.378 31.823 -0.052 0.000 0.743 202 V HN 0.343 nan 8.190 nan 0.000 0.468 203 I N 0.216 120.663 120.570 -0.205 0.000 2.685 203 I HA 0.090 4.260 4.170 -0.000 0.000 0.251 203 I C 2.500 178.549 176.117 -0.114 0.000 1.102 203 I CA 1.227 62.366 61.300 -0.268 0.000 1.442 203 I CB -0.461 37.123 38.000 -0.693 0.000 1.194 203 I HN 0.190 nan 8.210 nan 0.000 0.448 204 V N 1.369 121.248 119.914 -0.058 0.000 2.273 204 V HA -0.089 4.031 4.120 -0.000 0.000 0.242 204 V C 2.678 178.744 176.094 -0.046 0.000 1.035 204 V CA 1.409 63.679 62.300 -0.050 0.000 1.013 204 V CB -0.569 31.200 31.823 -0.090 0.000 0.652 204 V HN 0.284 nan 8.190 nan 0.000 0.452 205 R N 0.682 121.172 120.500 -0.017 0.000 2.062 205 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 205 R C 2.426 178.735 176.300 0.014 0.000 1.125 205 R CA 1.369 57.471 56.100 0.003 0.000 0.966 205 R CB -1.315 29.006 30.300 0.035 0.000 0.861 205 R HN 0.545 nan 8.270 nan 0.000 0.433 206 G N -0.294 108.516 108.800 0.017 0.000 2.470 206 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.220 206 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.220 206 G C 0.980 175.889 174.900 0.016 0.000 1.121 206 G CA 1.109 46.225 45.100 0.028 0.000 0.766 206 G HN 0.529 nan 8.290 nan 0.000 0.553 207 G N -1.534 107.262 108.800 -0.006 0.000 2.175 207 G HA2 0.241 4.201 3.960 -0.000 0.000 0.244 207 G HA3 0.241 4.201 3.960 -0.000 0.000 0.244 207 G C 1.222 176.109 174.900 -0.021 0.000 0.982 207 G CA 0.576 45.673 45.100 -0.005 0.000 0.641 207 G HN 2.053 nan 8.290 nan 0.000 0.527 208 G N -0.445 108.328 108.800 -0.045 0.000 2.641 208 G HA2 0.156 4.116 3.960 -0.000 0.000 0.254 208 G HA3 0.156 4.116 3.960 -0.000 0.000 0.254 208 G C 0.218 175.097 174.900 -0.034 0.000 1.315 208 G CA 0.681 45.744 45.100 -0.062 0.000 0.907 208 G HN 2.143 nan 8.290 nan 0.000 0.572 209 I N -3.723 116.826 120.570 -0.036 0.000 3.174 209 I HA 0.840 5.010 4.170 -0.000 0.000 0.313 209 I C -0.051 176.054 176.117 -0.019 0.000 1.155 209 I CA -1.546 59.739 61.300 -0.025 0.000 0.977 209 I CB 2.061 40.042 38.000 -0.032 0.000 1.248 209 I HN 0.660 nan 8.210 nan 0.000 0.453 210 R N 1.566 122.057 120.500 -0.014 0.000 2.428 210 R HA 0.496 4.835 4.340 -0.000 0.000 0.294 210 R C -2.557 173.734 176.300 -0.015 0.000 1.000 210 R CA -1.625 54.468 56.100 -0.011 0.000 0.960 210 R CB 1.045 31.340 30.300 -0.007 0.000 1.076 210 R HN 0.369 nan 8.270 nan 0.000 0.475 211 P HA -0.035 nan 4.420 nan 0.000 0.265 211 P C 0.593 177.882 177.300 -0.018 0.000 1.193 211 P CA 0.950 64.039 63.100 -0.017 0.000 0.765 211 P CB 0.623 32.314 31.700 -0.014 0.000 0.823 212 G N 1.753 110.540 108.800 -0.023 0.000 2.232 212 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.226 212 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.226 212 G C 0.084 174.970 174.900 -0.024 0.000 0.996 212 G CA -0.321 44.766 45.100 -0.022 0.000 0.626 212 G HN 0.493 nan 8.290 nan 0.000 0.509 213 D N 1.351 121.735 120.400 -0.026 0.000 2.357 213 D HA 0.409 5.049 4.640 -0.000 0.000 0.242 213 D C 0.473 176.747 176.300 -0.044 0.000 1.153 213 D CA 0.029 54.010 54.000 -0.032 0.000 0.918 213 D CB 0.387 41.168 40.800 -0.032 0.000 1.181 213 D HN 0.279 nan 8.370 nan 0.000 0.435 214 N N -0.246 118.419 118.700 -0.058 0.000 2.466 214 N HA 0.475 5.215 4.740 -0.000 0.000 0.294 214 N C -0.573 174.857 175.510 -0.134 0.000 1.129 214 N CA -0.550 52.452 53.050 -0.080 0.000 0.931 214 N CB 1.973 40.414 38.487 -0.077 0.000 1.193 214 N HN 0.201 nan 8.380 nan 0.000 0.500 215 V N -1.896 117.931 119.914 -0.145 0.000 2.876 215 V HA 0.727 4.847 4.120 -0.000 0.000 0.312 215 V C -0.678 175.280 176.094 -0.227 0.000 1.085 215 V CA -0.790 61.388 62.300 -0.205 0.000 0.945 215 V CB 1.846 33.599 31.823 -0.117 0.000 1.017 215 V HN 0.252 nan 8.190 nan 0.000 0.428 216 V N 4.714 124.421 119.914 -0.344 0.000 2.444 216 V HA 0.568 4.688 4.120 -0.000 0.000 0.294 216 V C -0.495 175.591 176.094 -0.014 0.000 1.022 216 V CA -0.266 61.921 62.300 -0.189 0.000 0.850 216 V CB 1.449 33.099 31.823 -0.288 0.000 0.992 216 V HN 0.823 nan 8.190 nan 0.000 0.426 217 I N 5.853 126.465 120.570 0.070 0.000 2.354 217 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 217 I C -0.603 175.606 176.117 0.154 0.000 0.989 217 I CA -0.195 61.168 61.300 0.105 0.000 1.188 217 I CB 1.597 39.642 38.000 0.075 0.000 1.342 217 I HN 0.388 nan 8.210 nan 0.000 0.457 218 L N 6.573 127.884 121.223 0.147 0.000 2.276 218 L HA 0.822 5.162 4.340 -0.000 0.000 0.286 218 L C 0.293 177.216 176.870 0.089 0.000 1.024 218 L CA -0.202 54.702 54.840 0.107 0.000 0.826 218 L CB 1.040 43.134 42.059 0.059 0.000 1.211 218 L HN 0.791 nan 8.230 nan 0.000 0.422 219 G N 1.722 110.571 108.800 0.082 0.000 3.233 219 G HA2 0.188 4.148 3.960 -0.000 0.000 0.686 219 G HA3 0.188 4.148 3.960 -0.000 0.000 0.686 219 G C -0.006 174.943 174.900 0.081 0.000 1.153 219 G CA -0.521 44.627 45.100 0.079 0.000 0.853 219 G HN 0.875 nan 8.290 nan 0.000 0.582 220 G N 0.717 109.562 108.800 0.075 0.000 4.044 220 G HA2 0.682 4.642 3.960 -0.000 0.000 0.297 220 G HA3 0.682 4.642 3.960 -0.000 0.000 0.297 220 G C 0.908 175.848 174.900 0.066 0.000 1.101 220 G CA 0.952 46.094 45.100 0.069 0.000 0.884 220 G HN 1.347 nan 8.290 nan 0.000 0.538 221 G N 0.637 109.480 108.800 0.073 0.000 2.611 221 G HA2 0.383 4.343 3.960 -0.000 0.000 0.273 221 G HA3 0.383 4.343 3.960 -0.000 0.000 0.273 221 G C -0.766 174.175 174.900 0.068 0.000 1.305 221 G CA -0.780 44.364 45.100 0.073 0.000 1.010 221 G HN -0.012 nan 8.290 nan 0.000 0.509 222 P HA -0.130 nan 4.420 nan 0.000 0.216 222 P C 1.898 179.236 177.300 0.063 0.000 1.150 222 P CA 1.066 64.201 63.100 0.057 0.000 0.843 222 P CB 0.087 31.820 31.700 0.056 0.000 0.787 223 I N -1.097 119.522 120.570 0.081 0.000 2.202 223 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 223 I C 2.574 178.738 176.117 0.078 0.000 1.091 223 I CA 1.733 63.085 61.300 0.087 0.000 1.368 223 I CB -1.312 36.753 38.000 0.108 0.000 1.058 223 I HN -0.010 nan 8.210 nan 0.000 0.410 224 G N 1.143 109.990 108.800 0.079 0.000 2.422 224 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 224 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 224 G C 1.724 176.660 174.900 0.061 0.000 1.146 224 G CA 0.551 45.695 45.100 0.073 0.000 0.769 224 G HN 0.260 nan 8.290 nan 0.000 0.547 225 L N 0.432 121.688 121.223 0.055 0.000 2.109 225 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 225 L C 3.378 180.272 176.870 0.040 0.000 1.086 225 L CA 0.765 55.632 54.840 0.045 0.000 0.760 225 L CB -0.373 41.711 42.059 0.041 0.000 0.910 225 L HN 0.280 nan 8.230 nan 0.000 0.437 226 A N 0.395 123.238 122.820 0.039 0.000 1.908 226 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 226 A C 2.549 180.157 177.584 0.040 0.000 1.181 226 A CA 1.824 53.881 52.037 0.033 0.000 0.627 226 A CB -0.740 18.280 19.000 0.033 0.000 0.818 226 A HN 0.391 nan 8.150 nan 0.000 0.445 227 A N -0.612 122.235 122.820 0.045 0.000 1.940 227 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 227 A C 2.238 179.839 177.584 0.029 0.000 1.176 227 A CA 1.840 53.898 52.037 0.035 0.000 0.631 227 A CB -0.926 18.099 19.000 0.042 0.000 0.814 227 A HN 0.391 nan 8.150 nan 0.000 0.446 228 V N -0.275 119.660 119.914 0.035 0.000 2.261 228 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 228 V C 3.080 179.202 176.094 0.047 0.000 1.047 228 V CA 2.129 64.449 62.300 0.032 0.000 1.015 228 V CB -1.242 30.600 31.823 0.032 0.000 0.642 228 V HN 0.631 nan 8.190 nan 0.000 0.446 229 A N -0.335 122.520 122.820 0.059 0.000 1.902 229 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 229 A C 2.172 179.831 177.584 0.124 0.000 1.181 229 A CA 1.946 54.044 52.037 0.103 0.000 0.623 229 A CB -0.579 18.452 19.000 0.052 0.000 0.818 229 A HN 0.508 nan 8.150 nan 0.000 0.443 230 I N -0.531 120.072 120.570 0.056 0.000 2.226 230 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 230 I C 2.279 178.426 176.117 0.051 0.000 1.100 230 I CA 1.250 62.578 61.300 0.046 0.000 1.374 230 I CB -0.232 37.778 38.000 0.016 0.000 1.057 230 I HN 0.274 nan 8.210 nan 0.000 0.413 231 L N -0.091 121.147 121.223 0.025 0.000 2.270 231 L HA -0.108 4.231 4.340 -0.000 0.000 0.210 231 L C 2.439 179.318 176.870 0.015 0.000 1.104 231 L CA 0.560 55.400 54.840 -0.000 0.000 0.804 231 L CB -0.352 41.694 42.059 -0.022 0.000 0.937 231 L HN 0.090 nan 8.230 nan 0.000 0.450 232 K N 0.143 120.567 120.400 0.039 0.000 2.026 232 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 232 K C 2.022 178.617 176.600 -0.007 0.000 1.048 232 K CA 1.714 58.006 56.287 0.008 0.000 0.929 232 K CB -0.242 32.263 32.500 0.007 0.000 0.713 232 K HN 0.238 nan 8.250 nan 0.000 0.439 233 H N -1.036 118.027 119.070 -0.013 0.000 2.456 233 H HA 0.076 4.632 4.556 -0.000 0.000 0.296 233 H C 1.372 176.695 175.328 -0.008 0.000 1.079 233 H CA 1.375 57.420 56.048 -0.004 0.000 1.322 233 H CB -0.033 29.737 29.762 0.013 0.000 1.388 233 H HN 0.320 nan 8.280 nan 0.000 0.538 234 A N -0.467 122.402 122.820 0.082 0.000 2.206 234 A HA 0.275 4.595 4.320 -0.000 0.000 0.211 234 A C 1.843 179.426 177.584 -0.002 0.000 1.158 234 A CA 0.940 52.993 52.037 0.026 0.000 0.761 234 A CB -0.382 18.611 19.000 -0.013 0.000 0.801 234 A HN 0.540 nan 8.150 nan 0.000 0.473 235 G N -2.180 106.611 108.800 -0.015 0.000 2.138 235 G HA2 0.174 4.134 3.960 -0.000 0.000 0.193 235 G HA3 0.174 4.134 3.960 -0.000 0.000 0.193 235 G C 0.287 175.167 174.900 -0.033 0.000 0.998 235 G CA 0.057 45.139 45.100 -0.030 0.000 0.668 235 G HN 1.513 nan 8.290 nan 0.000 0.516 236 A N 0.658 123.457 122.820 -0.034 0.000 2.524 236 A HA 0.662 4.982 4.320 -0.000 0.000 0.250 236 A C 1.723 179.282 177.584 -0.042 0.000 1.078 236 A CA 1.336 53.349 52.037 -0.039 0.000 0.761 236 A CB 0.440 19.416 19.000 -0.041 0.000 1.012 236 A HN 1.768 nan 8.150 nan 0.000 0.500 237 S N 2.174 117.852 115.700 -0.037 0.000 2.395 237 S HA 0.022 4.492 4.470 -0.000 0.000 0.225 237 S C 0.676 175.256 174.600 -0.034 0.000 1.027 237 S CA 0.873 59.053 58.200 -0.035 0.000 0.965 237 S CB 0.013 63.198 63.200 -0.026 0.000 0.812 237 S HN 0.568 nan 8.310 nan 0.000 0.482 238 K N 1.793 122.178 120.400 -0.025 0.000 2.502 238 K HA 0.531 4.851 4.320 -0.000 0.000 0.254 238 K C -1.659 174.927 176.600 -0.023 0.000 0.947 238 K CA -0.437 55.845 56.287 -0.008 0.000 0.834 238 K CB 2.029 34.561 32.500 0.053 0.000 1.112 238 K HN 0.109 nan 8.250 nan 0.000 0.427 239 V N 5.469 125.361 119.914 -0.037 0.000 2.350 239 V HA 0.446 4.566 4.120 -0.000 0.000 0.276 239 V C 0.207 176.294 176.094 -0.011 0.000 1.028 239 V CA -0.688 61.592 62.300 -0.033 0.000 0.860 239 V CB 0.865 32.667 31.823 -0.035 0.000 0.990 239 V HN 0.555 nan 8.190 nan 0.000 0.453 240 I N 6.099 126.675 120.570 0.010 0.000 2.378 240 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 240 I C -0.556 175.607 176.117 0.076 0.000 0.992 240 I CA -0.506 60.828 61.300 0.057 0.000 1.154 240 I CB 1.868 39.909 38.000 0.068 0.000 1.315 240 I HN 0.455 nan 8.210 nan 0.000 0.448 241 L N 5.578 126.859 121.223 0.097 0.000 2.341 241 L HA 0.550 4.890 4.340 -0.000 0.000 0.278 241 L C -0.354 176.619 176.870 0.171 0.000 1.005 241 L CA -0.033 54.880 54.840 0.121 0.000 0.818 241 L CB 1.866 43.974 42.059 0.082 0.000 1.259 241 L HN 0.569 nan 8.230 nan 0.000 0.418 242 S N 3.544 119.375 115.700 0.219 0.000 2.433 242 S HA 0.675 5.145 4.470 -0.000 0.000 0.310 242 S C -0.957 173.727 174.600 0.140 0.000 1.097 242 S CA -0.370 57.975 58.200 0.242 0.000 1.103 242 S CB 0.696 64.125 63.200 0.381 0.000 0.992 242 S HN 0.686 nan 8.310 nan 0.000 0.469 243 E N 5.121 125.392 120.200 0.118 0.000 2.397 243 E HA 0.423 4.773 4.350 -0.000 0.000 0.293 243 E C -2.623 174.024 176.600 0.077 0.000 0.930 243 E CA -1.432 55.019 56.400 0.085 0.000 0.793 243 E CB 1.550 31.298 29.700 0.079 0.000 1.259 243 E HN 0.274 nan 8.360 nan 0.000 0.406 244 P HA -0.074 nan 4.420 nan 0.000 0.216 244 P C 0.096 177.429 177.300 0.055 0.000 1.150 244 P CA 0.769 63.904 63.100 0.058 0.000 0.837 244 P CB 0.258 31.988 31.700 0.049 0.000 0.786 245 S N -0.135 115.598 115.700 0.055 0.000 2.488 245 S HA -0.005 4.465 4.470 -0.000 0.000 0.278 245 S C 1.376 176.006 174.600 0.049 0.000 1.259 245 S CA -0.412 57.818 58.200 0.050 0.000 1.061 245 S CB 0.090 63.320 63.200 0.050 0.000 0.910 245 S HN 0.109 nan 8.310 nan 0.000 0.491 246 E N 4.108 124.335 120.200 0.044 0.000 2.051 246 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 246 E C 1.803 178.425 176.600 0.038 0.000 0.991 246 E CA 1.380 57.805 56.400 0.041 0.000 0.799 246 E CB -0.201 29.521 29.700 0.037 0.000 0.748 246 E HN 0.639 nan 8.360 nan 0.000 0.449 247 V N 1.021 120.957 119.914 0.036 0.000 2.324 247 V HA -0.306 3.813 4.120 -0.000 0.000 0.250 247 V C 2.297 178.412 176.094 0.035 0.000 1.060 247 V CA 2.308 64.628 62.300 0.033 0.000 1.042 247 V CB -0.332 31.510 31.823 0.033 0.000 0.650 247 V HN 0.271 nan 8.190 nan 0.000 0.450 248 R N -0.866 119.658 120.500 0.040 0.000 2.073 248 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 248 R C 2.540 178.866 176.300 0.043 0.000 1.120 248 R CA 1.384 57.510 56.100 0.043 0.000 0.967 248 R CB -0.387 29.943 30.300 0.050 0.000 0.862 248 R HN 0.449 nan 8.270 nan 0.000 0.436 249 R N 0.537 121.065 120.500 0.046 0.000 2.103 249 R HA -0.124 4.216 4.340 -0.000 0.000 0.242 249 R C 1.807 178.126 176.300 0.032 0.000 1.142 249 R CA 1.547 57.674 56.100 0.045 0.000 0.960 249 R CB -0.337 29.994 30.300 0.053 0.000 0.858 249 R HN 0.262 nan 8.270 nan 0.000 0.439 250 N N 0.708 119.425 118.700 0.028 0.000 2.188 250 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 250 N C 1.888 177.408 175.510 0.017 0.000 1.018 250 N CA 0.900 53.962 53.050 0.020 0.000 0.858 250 N CB -0.198 38.301 38.487 0.020 0.000 0.989 250 N HN 0.191 nan 8.380 nan 0.000 0.426 251 L N 0.797 122.034 121.223 0.022 0.000 2.017 251 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 251 L C 2.363 179.245 176.870 0.021 0.000 1.073 251 L CA 1.184 56.037 54.840 0.022 0.000 0.745 251 L CB -0.481 41.594 42.059 0.027 0.000 0.894 251 L HN 0.118 nan 8.230 nan 0.000 0.432 252 A N 0.019 122.853 122.820 0.024 0.000 1.917 252 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 252 A C 2.285 179.871 177.584 0.004 0.000 1.182 252 A CA 1.968 54.017 52.037 0.021 0.000 0.633 252 A CB -0.399 18.618 19.000 0.029 0.000 0.819 252 A HN 0.363 nan 8.150 nan 0.000 0.448 253 K N -0.587 119.811 120.400 -0.004 0.000 2.097 253 K HA -0.125 4.194 4.320 -0.000 0.000 0.205 253 K C 1.934 178.523 176.600 -0.019 0.000 1.050 253 K CA 1.406 57.678 56.287 -0.025 0.000 0.938 253 K CB -0.173 32.310 32.500 -0.029 0.000 0.718 253 K HN 0.596 nan 8.250 nan 0.000 0.442 254 E N 0.649 120.847 120.200 -0.004 0.000 2.204 254 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 254 E C 1.641 178.247 176.600 0.011 0.000 0.990 254 E CA 0.732 57.133 56.400 0.002 0.000 0.821 254 E CB 0.086 29.791 29.700 0.009 0.000 0.750 254 E HN 0.269 nan 8.360 nan 0.000 0.477 255 L N -1.248 119.985 121.223 0.016 0.000 2.567 255 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 255 L C 1.343 178.233 176.870 0.034 0.000 1.119 255 L CA 0.487 55.347 54.840 0.034 0.000 0.871 255 L CB 0.587 42.668 42.059 0.036 0.000 1.036 255 L HN 0.285 nan 8.230 nan 0.000 0.459 256 G N -0.585 108.216 108.800 0.001 0.000 2.273 256 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.162 256 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.162 256 G C 0.361 175.230 174.900 -0.051 0.000 1.006 256 G CA -0.224 44.862 45.100 -0.023 0.000 0.704 256 G HN 0.326 nan 8.290 nan 0.000 0.487 257 A N 0.554 123.346 122.820 -0.046 0.000 2.511 257 A HA 0.492 4.812 4.320 -0.000 0.000 0.242 257 A C 1.145 178.640 177.584 -0.147 0.000 1.069 257 A CA 1.033 53.029 52.037 -0.068 0.000 0.763 257 A CB 0.254 19.233 19.000 -0.035 0.000 1.001 257 A HN 0.246 nan 8.150 nan 0.000 0.498 258 D N 0.043 120.311 120.400 -0.221 0.000 2.240 258 D HA 0.033 4.673 4.640 -0.000 0.000 0.206 258 D C -0.085 175.738 176.300 -0.795 0.000 0.963 258 D CA 1.167 54.885 54.000 -0.469 0.000 0.863 258 D CB 0.144 40.664 40.800 -0.468 0.000 0.973 258 D HN 0.690 nan 8.370 nan 0.000 0.501 259 H N -0.406 118.526 119.070 -0.231 0.000 2.930 259 H HA 0.396 4.952 4.556 -0.000 0.000 0.371 259 H C -0.451 174.795 175.328 -0.137 0.000 1.169 259 H CA -0.757 55.093 56.048 -0.330 0.000 1.157 259 H CB 2.498 31.811 29.762 -0.748 0.000 1.789 259 H HN -0.220 nan 8.280 nan 0.000 0.547 260 V N 0.299 120.241 119.914 0.048 0.000 2.823 260 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 260 V C -0.207 175.980 176.094 0.155 0.000 1.072 260 V CA -0.840 61.516 62.300 0.094 0.000 0.937 260 V CB 2.289 34.150 31.823 0.063 0.000 1.013 260 V HN 0.611 nan 8.190 nan 0.000 0.430 261 I N 2.183 122.859 120.570 0.177 0.000 2.533 261 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 261 I C -1.334 174.885 176.117 0.169 0.000 1.056 261 I CA -0.300 61.123 61.300 0.204 0.000 1.057 261 I CB 2.190 40.350 38.000 0.267 0.000 1.240 261 I HN 0.738 nan 8.210 nan 0.000 0.423 262 D N 8.622 129.106 120.400 0.140 0.000 2.428 262 D HA 0.250 4.890 4.640 -0.000 0.000 0.221 262 D C -1.721 174.651 176.300 0.121 0.000 1.123 262 D CA -2.345 51.723 54.000 0.113 0.000 0.869 262 D CB 1.577 42.429 40.800 0.086 0.000 1.032 262 D HN 0.179 nan 8.370 nan 0.000 0.506 263 P HA -0.089 nan 4.420 nan 0.000 0.226 263 P C 1.106 178.456 177.300 0.085 0.000 1.153 263 P CA 0.858 64.035 63.100 0.127 0.000 0.777 263 P CB -0.044 31.704 31.700 0.079 0.000 0.794 264 T N -3.732 110.862 114.554 0.067 0.000 3.088 264 T HA 0.124 4.474 4.350 -0.000 0.000 0.259 264 T C 1.415 176.146 174.700 0.052 0.000 1.122 264 T CA 0.625 62.756 62.100 0.052 0.000 1.095 264 T CB -0.348 68.546 68.868 0.044 0.000 0.930 264 T HN 0.124 nan 8.240 nan 0.000 0.508 265 K N 0.016 120.452 120.400 0.060 0.000 2.477 265 K HA 0.311 4.631 4.320 -0.000 0.000 0.208 265 K C -0.201 176.433 176.600 0.056 0.000 1.117 265 K CA -0.075 56.244 56.287 0.053 0.000 1.039 265 K CB 1.152 33.681 32.500 0.049 0.000 0.937 265 K HN 0.454 nan 8.250 nan 0.000 0.570 266 E N 0.591 120.833 120.200 0.071 0.000 2.393 266 E HA 0.187 4.537 4.350 -0.000 0.000 0.273 266 E C -1.275 175.374 176.600 0.081 0.000 0.918 266 E CA -0.967 55.473 56.400 0.067 0.000 0.773 266 E CB 1.345 31.092 29.700 0.078 0.000 1.275 266 E HN -0.106 nan 8.360 nan 0.000 0.451 267 N N 2.127 120.858 118.700 0.051 0.000 2.402 267 N HA 0.017 4.757 4.740 -0.000 0.000 0.252 267 N C 0.054 175.611 175.510 0.079 0.000 1.118 267 N CA 0.051 53.138 53.050 0.062 0.000 0.945 267 N CB 0.242 38.739 38.487 0.016 0.000 1.147 267 N HN 0.550 nan 8.380 nan 0.000 0.495 268 F N 5.115 125.070 119.950 0.008 0.000 2.095 268 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 268 F C 1.708 177.511 175.800 0.006 0.000 1.104 268 F CA 1.393 59.405 58.000 0.021 0.000 1.232 268 F CB -0.102 38.923 39.000 0.042 0.000 0.987 268 F HN 0.289 nan 8.300 nan 0.000 0.475 269 V N 0.992 120.938 119.914 0.054 0.000 2.255 269 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 269 V C 2.485 178.482 176.094 -0.161 0.000 1.051 269 V CA 2.338 64.602 62.300 -0.060 0.000 1.018 269 V CB -0.786 31.078 31.823 0.068 0.000 0.641 269 V HN 0.353 nan 8.190 nan 0.000 0.445 270 E N 0.303 120.433 120.200 -0.118 0.000 2.106 270 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 270 E C 2.351 178.786 176.600 -0.275 0.000 0.984 270 E CA 1.453 57.760 56.400 -0.154 0.000 0.806 270 E CB -0.602 29.034 29.700 -0.107 0.000 0.750 270 E HN 0.582 nan 8.360 nan 0.000 0.458 271 A N 1.324 123.952 122.820 -0.321 0.000 1.877 271 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 271 A C 2.661 179.876 177.584 -0.615 0.000 1.186 271 A CA 1.590 53.297 52.037 -0.550 0.000 0.620 271 A CB -0.801 17.986 19.000 -0.355 0.000 0.822 271 A HN 0.131 nan 8.150 nan 0.000 0.443 272 V N 0.164 119.806 119.914 -0.453 0.000 2.287 272 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 272 V C 2.597 178.551 176.094 -0.233 0.000 1.053 272 V CA 2.100 64.196 62.300 -0.340 0.000 1.027 272 V CB -0.814 30.717 31.823 -0.486 0.000 0.646 272 V HN 0.572 nan 8.190 nan 0.000 0.447 273 L N 0.025 121.115 121.223 -0.222 0.000 2.046 273 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 273 L C 2.422 179.188 176.870 -0.172 0.000 1.077 273 L CA 1.948 56.697 54.840 -0.151 0.000 0.747 273 L CB -0.728 41.264 42.059 -0.113 0.000 0.896 273 L HN 0.407 nan 8.230 nan 0.000 0.432 274 D N -0.382 119.855 120.400 -0.272 0.000 2.084 274 D HA -0.244 4.396 4.640 -0.000 0.000 0.194 274 D C 2.055 178.221 176.300 -0.223 0.000 0.990 274 D CA 1.682 55.511 54.000 -0.285 0.000 0.826 274 D CB -0.092 40.463 40.800 -0.408 0.000 0.971 274 D HN 0.231 nan 8.370 nan 0.000 0.453 275 Y N 0.161 120.318 120.300 -0.239 0.000 2.421 275 Y HA -0.001 4.548 4.550 -0.000 0.000 0.292 275 Y C 2.385 178.180 175.900 -0.175 0.000 1.136 275 Y CA 1.489 59.389 58.100 -0.334 0.000 1.255 275 Y CB -1.029 37.069 38.460 -0.605 0.000 0.991 275 Y HN 0.173 nan 8.280 nan 0.000 0.552 276 T N -3.988 110.568 114.554 0.003 0.000 3.105 276 T HA 0.130 4.480 4.350 -0.000 0.000 0.253 276 T C 0.281 174.970 174.700 -0.019 0.000 1.047 276 T CA 0.038 62.134 62.100 -0.006 0.000 0.944 276 T CB -1.068 67.783 68.868 -0.029 0.000 1.016 276 T HN 0.367 nan 8.240 nan 0.000 0.544 277 N N 1.477 120.161 118.700 -0.026 0.000 2.714 277 N HA -0.187 4.553 4.740 -0.000 0.000 0.252 277 N C 1.057 176.543 175.510 -0.040 0.000 1.014 277 N CA 0.426 53.457 53.050 -0.032 0.000 0.735 277 N CB -1.459 37.018 38.487 -0.016 0.000 0.924 277 N HN 0.805 nan 8.380 nan 0.000 0.540 278 G N -1.504 107.265 108.800 -0.052 0.000 2.212 278 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.266 278 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.266 278 G C 0.768 175.642 174.900 -0.044 0.000 0.978 278 G CA 0.556 45.625 45.100 -0.051 0.000 0.632 278 G HN 0.390 nan 8.290 nan 0.000 0.537 279 L N 0.510 121.711 121.223 -0.036 0.000 2.240 279 L HA 0.414 4.754 4.340 -0.000 0.000 0.211 279 L C 2.236 179.095 176.870 -0.019 0.000 1.106 279 L CA 1.508 56.330 54.840 -0.030 0.000 0.793 279 L CB -0.359 41.685 42.059 -0.026 0.000 0.927 279 L HN 1.170 nan 8.230 nan 0.000 0.446 280 G N -0.312 108.477 108.800 -0.017 0.000 2.528 280 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.262 280 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.262 280 G C -0.327 174.553 174.900 -0.033 0.000 1.200 280 G CA -0.215 44.892 45.100 0.011 0.000 0.951 280 G HN 0.660 nan 8.290 nan 0.000 0.566 281 A N -1.121 121.681 122.820 -0.030 0.000 2.475 281 A HA 0.835 5.155 4.320 -0.000 0.000 0.301 281 A C 0.641 178.183 177.584 -0.070 0.000 1.059 281 A CA 0.829 52.748 52.037 -0.197 0.000 0.710 281 A CB 1.919 20.506 19.000 -0.688 0.000 1.288 281 A HN 1.482 nan 8.150 nan 0.000 0.408 282 K N 0.394 120.745 120.400 -0.082 0.000 2.116 282 K HA 0.149 4.469 4.320 -0.000 0.000 0.203 282 K C 0.044 176.663 176.600 0.032 0.000 1.052 282 K CA 1.567 57.852 56.287 -0.004 0.000 0.952 282 K CB -0.210 32.281 32.500 -0.016 0.000 0.729 282 K HN 0.697 nan 8.250 nan 0.000 0.446 283 L N 0.330 121.507 121.223 -0.077 0.000 2.455 283 L HA 0.482 4.822 4.340 -0.000 0.000 0.264 283 L C -1.760 175.009 176.870 -0.168 0.000 0.968 283 L CA -0.608 54.232 54.840 -0.000 0.000 0.827 283 L CB 1.489 43.547 42.059 -0.002 0.000 1.317 283 L HN -0.071 nan 8.230 nan 0.000 0.407 284 F N 5.258 125.234 119.950 0.043 0.000 2.467 284 F HA 0.592 5.119 4.527 -0.000 0.000 0.336 284 F C -0.493 175.343 175.800 0.060 0.000 1.123 284 F CA -0.611 57.419 58.000 0.051 0.000 0.964 284 F CB 1.861 40.875 39.000 0.024 0.000 1.136 284 F HN 0.309 nan 8.300 nan 0.000 0.447 285 L N 4.058 125.397 121.223 0.193 0.000 2.276 285 L HA 0.449 4.789 4.340 -0.000 0.000 0.286 285 L C -0.135 176.838 176.870 0.172 0.000 1.024 285 L CA -0.324 54.612 54.840 0.160 0.000 0.826 285 L CB 0.681 42.804 42.059 0.107 0.000 1.211 285 L HN 0.427 nan 8.230 nan 0.000 0.422 286 E N 4.678 124.988 120.200 0.182 0.000 1.893 286 E HA 0.363 4.713 4.350 -0.000 0.000 0.269 286 E C -0.291 176.398 176.600 0.149 0.000 1.129 286 E CA 0.050 56.556 56.400 0.176 0.000 0.904 286 E CB 0.855 30.702 29.700 0.245 0.000 1.077 286 E HN 0.636 nan 8.360 nan 0.000 0.407 287 A N 3.344 126.239 122.820 0.125 0.000 2.631 287 A HA 0.107 4.427 4.320 -0.000 0.000 0.294 287 A C 1.296 178.942 177.584 0.104 0.000 1.156 287 A CA 0.261 52.367 52.037 0.115 0.000 0.963 287 A CB -0.135 18.930 19.000 0.108 0.000 1.202 287 A HN 0.511 nan 8.150 nan 0.000 0.523 288 T N -4.804 109.808 114.554 0.097 0.000 3.044 288 T HA 0.350 4.700 4.350 -0.000 0.000 0.255 288 T C 1.656 176.407 174.700 0.084 0.000 1.073 288 T CA 1.274 63.423 62.100 0.081 0.000 1.125 288 T CB -0.073 68.830 68.868 0.059 0.000 0.908 288 T HN 1.625 nan 8.240 nan 0.000 0.480 289 G N 1.097 109.950 108.800 0.089 0.000 2.179 289 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 289 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 289 G C 0.489 175.425 174.900 0.060 0.000 0.977 289 G CA 0.450 45.596 45.100 0.078 0.000 0.641 289 G HN 1.642 nan 8.290 nan 0.000 0.533 290 V N -2.589 117.363 119.914 0.063 0.000 2.699 290 V HA 0.529 4.649 4.120 -0.000 0.000 0.311 290 V C -0.481 175.657 176.094 0.073 0.000 1.160 290 V CA -0.671 61.660 62.300 0.052 0.000 1.313 290 V CB 0.877 32.724 31.823 0.040 0.000 1.553 290 V HN 0.084 nan 8.190 nan 0.000 0.630 291 P HA -0.210 nan 4.420 nan 0.000 0.218 291 P C 1.717 179.127 177.300 0.185 0.000 1.148 291 P CA 1.662 64.874 63.100 0.188 0.000 0.822 291 P CB 0.242 32.038 31.700 0.160 0.000 0.784 292 Q N 0.274 120.116 119.800 0.070 0.000 2.364 292 Q HA -0.093 4.247 4.340 -0.000 0.000 0.207 292 Q C 1.921 177.968 176.000 0.079 0.000 0.970 292 Q CA 1.329 57.160 55.803 0.048 0.000 0.888 292 Q CB -1.235 27.498 28.738 -0.009 0.000 0.951 292 Q HN 0.326 nan 8.270 nan 0.000 0.469 293 L N 0.595 121.862 121.223 0.072 0.000 2.298 293 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 293 L C 2.354 179.249 176.870 0.042 0.000 1.084 293 L CA 0.652 55.521 54.840 0.049 0.000 0.816 293 L CB -0.052 42.023 42.059 0.026 0.000 0.967 293 L HN 0.111 nan 8.230 nan 0.000 0.460 294 V N -4.872 115.072 119.914 0.051 0.000 3.354 294 V HA -0.058 4.062 4.120 -0.000 0.000 0.258 294 V C 2.042 178.147 176.094 0.017 0.000 1.159 294 V CA 0.071 62.351 62.300 -0.034 0.000 1.125 294 V CB -0.696 31.062 31.823 -0.107 0.000 0.774 294 V HN 0.492 nan 8.190 nan 0.000 0.464 295 W N 2.184 123.460 121.300 -0.040 0.000 2.317 295 W HA -0.072 4.588 4.660 -0.000 0.000 0.318 295 W C -0.570 175.945 176.519 -0.007 0.000 1.227 295 W CA 2.710 60.048 57.345 -0.012 0.000 1.269 295 W CB -1.449 28.014 29.460 0.005 0.000 1.155 295 W HN 0.355 nan 8.180 nan 0.000 0.484 296 P HA -0.196 nan 4.420 nan 0.000 0.219 296 P C 1.360 178.658 177.300 -0.003 0.000 1.146 296 P CA 2.196 65.343 63.100 0.080 0.000 0.808 296 P CB -0.289 31.457 31.700 0.078 0.000 0.779 297 Q N -0.902 118.892 119.800 -0.011 0.000 2.083 297 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 297 Q C 2.178 178.213 176.000 0.058 0.000 0.969 297 Q CA 1.065 56.901 55.803 0.056 0.000 0.838 297 Q CB -0.580 28.177 28.738 0.032 0.000 0.900 297 Q HN 0.279 nan 8.270 nan 0.000 0.436 298 I N 1.158 121.639 120.570 -0.148 0.000 2.179 298 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 298 I C 2.132 177.966 176.117 -0.471 0.000 1.088 298 I CA 1.331 62.403 61.300 -0.380 0.000 1.357 298 I CB -0.278 37.285 38.000 -0.728 0.000 1.051 298 I HN 0.225 nan 8.210 nan 0.000 0.409 299 E N 0.357 120.310 120.200 -0.413 0.000 2.110 299 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 299 E C 2.085 178.611 176.600 -0.123 0.000 0.988 299 E CA 1.090 57.317 56.400 -0.288 0.000 0.804 299 E CB -0.118 29.508 29.700 -0.123 0.000 0.745 299 E HN 0.496 nan 8.360 nan 0.000 0.458 300 E N 0.482 120.648 120.200 -0.057 0.000 2.072 300 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 300 E C 2.160 178.797 176.600 0.062 0.000 0.985 300 E CA 0.741 57.163 56.400 0.037 0.000 0.801 300 E CB 0.251 29.976 29.700 0.043 0.000 0.750 300 E HN 0.039 nan 8.360 nan 0.000 0.452 301 V N 1.254 121.179 119.914 0.018 0.000 2.295 301 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 301 V C 2.329 178.429 176.094 0.011 0.000 1.049 301 V CA 1.592 63.914 62.300 0.036 0.000 1.024 301 V CB -0.346 31.553 31.823 0.127 0.000 0.648 301 V HN 0.312 nan 8.190 nan 0.000 0.447 302 I N -0.927 119.572 120.570 -0.118 0.000 2.163 302 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 302 I C 2.404 178.485 176.117 -0.060 0.000 1.085 302 I CA 2.187 63.397 61.300 -0.151 0.000 1.347 302 I CB -0.417 37.339 38.000 -0.406 0.000 1.044 302 I HN 0.528 nan 8.210 nan 0.000 0.408 303 W N 2.288 123.471 121.300 -0.196 0.000 2.333 303 W HA -0.237 4.422 4.660 -0.000 0.000 0.316 303 W C 2.557 179.024 176.519 -0.087 0.000 1.215 303 W CA 1.599 58.862 57.345 -0.136 0.000 1.278 303 W CB -0.210 29.182 29.460 -0.114 0.000 1.154 303 W HN 0.084 nan 8.180 nan 0.000 0.486 304 R N -0.048 120.480 120.500 0.047 0.000 2.161 304 R HA 0.110 4.450 4.340 -0.000 0.000 0.213 304 R C 1.171 177.416 176.300 -0.091 0.000 1.055 304 R CA 0.477 56.551 56.100 -0.043 0.000 0.996 304 R CB -0.445 29.885 30.300 0.051 0.000 0.901 304 R HN -0.053 nan 8.270 nan 0.000 0.456 305 A N 1.089 123.872 122.820 -0.062 0.000 2.466 305 A HA 0.052 4.372 4.320 -0.000 0.000 0.238 305 A C 0.699 178.228 177.584 -0.092 0.000 1.074 305 A CA -0.038 51.966 52.037 -0.054 0.000 0.774 305 A CB 0.388 19.387 19.000 -0.001 0.000 1.015 305 A HN 0.279 nan 8.150 nan 0.000 0.498 306 R N 1.696 122.151 120.500 -0.075 0.000 2.200 306 R HA 0.039 4.379 4.340 -0.000 0.000 0.208 306 R C 1.359 177.620 176.300 -0.065 0.000 1.033 306 R CA 0.489 56.539 56.100 -0.083 0.000 1.000 306 R CB -0.125 30.133 30.300 -0.070 0.000 0.906 306 R HN 0.840 nan 8.270 nan 0.000 0.462 307 G N 1.819 110.594 108.800 -0.041 0.000 2.562 307 G HA2 0.258 4.218 3.960 -0.000 0.000 0.233 307 G HA3 0.258 4.218 3.960 -0.000 0.000 0.233 307 G C 0.169 175.052 174.900 -0.027 0.000 1.266 307 G CA -0.166 44.920 45.100 -0.024 0.000 0.852 307 G HN 0.254 nan 8.290 nan 0.000 0.581 308 I N -2.686 117.875 120.570 -0.016 0.000 3.457 308 I HA 0.588 4.758 4.170 -0.000 0.000 0.307 308 I C 0.391 176.518 176.117 0.016 0.000 1.138 308 I CA -1.365 59.926 61.300 -0.014 0.000 0.974 308 I CB 1.850 39.834 38.000 -0.026 0.000 1.324 308 I HN 0.426 nan 8.210 nan 0.000 0.485 309 N N -0.028 118.689 118.700 0.028 0.000 2.741 309 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 309 N C 0.054 175.613 175.510 0.082 0.000 1.112 309 N CA 1.034 54.115 53.050 0.052 0.000 0.750 309 N CB -1.403 37.107 38.487 0.038 0.000 1.119 309 N HN 0.954 nan 8.380 nan 0.000 0.561 310 A N 0.266 123.147 122.820 0.101 0.000 2.498 310 A HA 0.414 4.734 4.320 -0.000 0.000 0.239 310 A C 0.685 178.390 177.584 0.203 0.000 1.068 310 A CA 0.711 52.855 52.037 0.178 0.000 0.766 310 A CB 0.389 19.537 19.000 0.246 0.000 1.003 310 A HN 0.168 nan 8.150 nan 0.000 0.497 311 T N 1.980 116.672 114.554 0.230 0.000 2.797 311 T HA 0.495 4.845 4.350 -0.000 0.000 0.279 311 T C -0.450 174.423 174.700 0.289 0.000 0.991 311 T CA -0.334 61.900 62.100 0.224 0.000 0.979 311 T CB 1.292 70.249 68.868 0.149 0.000 0.943 311 T HN 0.429 nan 8.240 nan 0.000 0.444 312 V N 2.828 122.906 119.914 0.274 0.000 2.370 312 V HA 0.696 4.816 4.120 -0.000 0.000 0.283 312 V C 0.207 176.438 176.094 0.228 0.000 1.023 312 V CA -0.897 61.555 62.300 0.253 0.000 0.857 312 V CB 1.060 32.984 31.823 0.168 0.000 0.985 312 V HN 1.062 nan 8.190 nan 0.000 0.443 313 A N 6.631 129.574 122.820 0.206 0.000 2.271 313 A HA 0.828 5.148 4.320 -0.000 0.000 0.317 313 A C -0.515 177.177 177.584 0.181 0.000 1.245 313 A CA -0.463 51.673 52.037 0.165 0.000 0.857 313 A CB 0.357 19.433 19.000 0.126 0.000 1.175 313 A HN 0.805 nan 8.150 nan 0.000 0.512 314 I N 3.618 124.290 120.570 0.171 0.000 2.307 314 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 314 I C 0.740 176.935 176.117 0.129 0.000 1.021 314 I CA -0.122 61.281 61.300 0.171 0.000 1.224 314 I CB 1.639 39.739 38.000 0.166 0.000 1.376 314 I HN 0.471 nan 8.210 nan 0.000 0.470 315 V N 5.964 125.955 119.914 0.129 0.000 3.455 315 V HA 0.372 4.492 4.120 -0.000 0.000 0.250 315 V C 1.196 177.359 176.094 0.114 0.000 1.230 315 V CA 0.391 62.762 62.300 0.117 0.000 1.105 315 V CB 0.648 32.542 31.823 0.119 0.000 0.850 315 V HN 0.733 nan 8.190 nan 0.000 0.461 316 A N 1.141 124.031 122.820 0.116 0.000 2.407 316 A HA 0.692 5.012 4.320 -0.000 0.000 0.248 316 A C 0.569 178.208 177.584 0.091 0.000 1.082 316 A CA 0.370 52.474 52.037 0.111 0.000 0.785 316 A CB 0.092 19.159 19.000 0.111 0.000 1.020 316 A HN 0.748 nan 8.150 nan 0.000 0.489 317 R N 0.490 121.043 120.500 0.088 0.000 2.298 317 R HA 0.643 4.983 4.340 -0.000 0.000 0.310 317 R C 0.095 176.419 176.300 0.041 0.000 1.068 317 R CA 0.236 56.370 56.100 0.057 0.000 0.957 317 R CB -0.009 30.324 30.300 0.055 0.000 1.003 317 R HN 2.278 nan 8.270 nan 0.000 0.454 318 A N 1.067 123.898 122.820 0.018 0.000 2.527 318 A HA 0.620 4.940 4.320 -0.000 0.000 0.293 318 A C -0.267 177.305 177.584 -0.019 0.000 1.117 318 A CA -0.364 51.675 52.037 0.003 0.000 0.723 318 A CB 1.694 20.700 19.000 0.009 0.000 1.313 318 A HN 0.693 nan 8.150 nan 0.000 0.411 319 D N 0.117 120.501 120.400 -0.027 0.000 2.338 319 D HA 0.326 4.966 4.640 -0.000 0.000 0.224 319 D C 1.159 177.432 176.300 -0.045 0.000 0.967 319 D CA 1.269 55.247 54.000 -0.037 0.000 0.896 319 D CB 0.095 40.873 40.800 -0.037 0.000 1.028 319 D HN 0.832 nan 8.370 nan 0.000 0.493 320 A N 1.153 123.949 122.820 -0.040 0.000 2.483 320 A HA 0.112 4.432 4.320 -0.000 0.000 0.238 320 A C 0.385 177.924 177.584 -0.075 0.000 1.070 320 A CA -0.045 51.963 52.037 -0.048 0.000 0.770 320 A CB 0.298 19.277 19.000 -0.034 0.000 1.008 320 A HN -0.071 nan 8.150 nan 0.000 0.497 321 K N 1.008 121.358 120.400 -0.084 0.000 2.380 321 K HA 0.211 4.531 4.320 -0.000 0.000 0.267 321 K C -0.421 176.084 176.600 -0.159 0.000 0.990 321 K CA 0.371 56.586 56.287 -0.120 0.000 0.946 321 K CB 0.501 32.939 32.500 -0.104 0.000 0.937 321 K HN 0.571 nan 8.250 nan 0.000 0.491 322 I N 4.207 124.623 120.570 -0.257 0.000 2.336 322 I HA 0.115 4.285 4.170 -0.000 0.000 0.292 322 I C -1.720 174.179 176.117 -0.362 0.000 0.991 322 I CA -2.091 58.967 61.300 -0.404 0.000 1.227 322 I CB 1.412 38.955 38.000 -0.761 0.000 1.366 322 I HN 0.297 nan 8.210 nan 0.000 0.466 323 P HA 0.119 nan 4.420 nan 0.000 0.244 323 P C -0.640 176.612 177.300 -0.080 0.000 1.769 323 P CA -0.406 62.627 63.100 -0.111 0.000 1.102 323 P CB 0.141 31.839 31.700 -0.004 0.000 1.937 324 L N 3.328 124.452 121.223 -0.166 0.000 2.313 324 L HA 0.263 4.603 4.340 -0.000 0.000 0.282 324 L C -0.062 176.869 176.870 0.100 0.000 1.092 324 L CA 0.594 55.414 54.840 -0.034 0.000 0.831 324 L CB 0.316 42.262 42.059 -0.189 0.000 1.159 324 L HN 0.097 nan 8.230 nan 0.000 0.442 325 T N 5.006 119.712 114.554 0.253 0.000 2.811 325 T HA 0.287 4.637 4.350 -0.000 0.000 0.309 325 T C 1.408 176.274 174.700 0.277 0.000 1.005 325 T CA 0.027 62.236 62.100 0.183 0.000 0.955 325 T CB 1.008 69.939 68.868 0.105 0.000 0.970 325 T HN 0.842 nan 8.240 nan 0.000 0.496 326 G N 2.074 110.982 108.800 0.181 0.000 2.476 326 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 326 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 326 G C 1.241 176.289 174.900 0.247 0.000 1.164 326 G CA 0.737 45.958 45.100 0.202 0.000 0.768 326 G HN 0.746 nan 8.290 nan 0.000 0.560 327 E N -0.014 120.285 120.200 0.166 0.000 2.130 327 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 327 E C 2.636 179.389 176.600 0.256 0.000 0.998 327 E CA 1.338 57.840 56.400 0.170 0.000 0.806 327 E CB -0.118 29.634 29.700 0.088 0.000 0.738 327 E HN 0.301 nan 8.360 nan 0.000 0.459 328 V N 0.309 120.354 119.914 0.219 0.000 2.287 328 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 328 V C 2.020 178.122 176.094 0.013 0.000 1.053 328 V CA 1.983 64.396 62.300 0.188 0.000 1.027 328 V CB -0.626 31.188 31.823 -0.016 0.000 0.646 328 V HN 0.293 nan 8.190 nan 0.000 0.447 329 F N -0.026 120.012 119.950 0.147 0.000 2.259 329 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 329 F C 2.581 178.436 175.800 0.093 0.000 1.088 329 F CA 1.250 59.315 58.000 0.109 0.000 1.358 329 F CB -0.451 38.611 39.000 0.103 0.000 1.040 329 F HN 0.130 nan 8.300 nan 0.000 0.505 330 Q N -0.110 119.834 119.800 0.240 0.000 2.046 330 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 330 Q C 2.336 178.399 176.000 0.105 0.000 0.975 330 Q CA 1.708 57.603 55.803 0.155 0.000 0.836 330 Q CB -0.436 28.386 28.738 0.141 0.000 0.896 330 Q HN 0.267 nan 8.270 nan 0.000 0.428 331 V N 0.694 120.680 119.914 0.120 0.000 2.719 331 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 331 V C 1.573 177.633 176.094 -0.056 0.000 1.065 331 V CA 1.164 63.489 62.300 0.042 0.000 1.086 331 V CB -0.160 31.714 31.823 0.085 0.000 0.700 331 V HN 0.234 nan 8.190 nan 0.000 0.467 332 R N -0.144 120.329 120.500 -0.045 0.000 2.334 332 R HA 0.270 4.610 4.340 -0.000 0.000 0.216 332 R C 0.877 177.155 176.300 -0.037 0.000 0.905 332 R CA -0.282 55.762 56.100 -0.094 0.000 1.064 332 R CB -0.756 29.459 30.300 -0.142 0.000 1.046 332 R HN 0.381 nan 8.270 nan 0.000 0.508 333 R N 0.359 120.868 120.500 0.014 0.000 3.336 333 R HA -0.199 4.141 4.340 -0.000 0.000 0.260 333 R C -0.864 175.484 176.300 0.080 0.000 1.032 333 R CA 0.705 56.834 56.100 0.048 0.000 0.693 333 R CB -1.394 28.920 30.300 0.025 0.000 1.134 333 R HN 0.327 nan 8.270 nan 0.000 0.433 334 A N 0.741 123.640 122.820 0.130 0.000 2.309 334 A HA 0.788 5.108 4.320 -0.000 0.000 0.317 334 A C -0.422 177.406 177.584 0.407 0.000 1.134 334 A CA -0.479 51.685 52.037 0.212 0.000 0.866 334 A CB 1.371 20.398 19.000 0.044 0.000 1.329 334 A HN 0.424 nan 8.150 nan 0.000 0.477 335 Q N -0.343 119.706 119.800 0.415 0.000 2.511 335 Q HA 0.680 5.020 4.340 -0.000 0.000 0.289 335 Q C -1.922 174.207 176.000 0.216 0.000 1.021 335 Q CA -0.509 55.452 55.803 0.264 0.000 0.785 335 Q CB 1.420 30.244 28.738 0.143 0.000 1.472 335 Q HN 0.578 nan 8.270 nan 0.000 0.411 336 I N 1.120 121.724 120.570 0.057 0.000 2.498 336 I HA 0.550 4.720 4.170 -0.000 0.000 0.290 336 I C -0.350 175.797 176.117 0.050 0.000 1.032 336 I CA -1.169 60.172 61.300 0.068 0.000 1.073 336 I CB 2.211 40.184 38.000 -0.045 0.000 1.251 336 I HN 0.552 nan 8.210 nan 0.000 0.426 337 V N 2.173 122.137 119.914 0.083 0.000 2.680 337 V HA 0.933 5.053 4.120 -0.000 0.000 0.309 337 V C 0.144 176.276 176.094 0.063 0.000 1.052 337 V CA -0.475 61.856 62.300 0.051 0.000 0.908 337 V CB 1.381 33.233 31.823 0.048 0.000 1.001 337 V HN 0.768 nan 8.190 nan 0.000 0.431 338 G N 1.524 110.347 108.800 0.038 0.000 2.425 338 G HA2 0.580 4.540 3.960 -0.000 0.000 0.302 338 G HA3 0.580 4.540 3.960 -0.000 0.000 0.302 338 G C -0.520 174.425 174.900 0.076 0.000 1.159 338 G CA -0.246 44.887 45.100 0.055 0.000 0.865 338 G HN 1.218 nan 8.290 nan 0.000 0.515 339 S N -0.580 115.178 115.700 0.096 0.000 2.546 339 S HA 0.678 5.148 4.470 -0.000 0.000 0.274 339 S C -0.744 173.923 174.600 0.113 0.000 1.121 339 S CA -0.698 57.570 58.200 0.113 0.000 0.887 339 S CB 1.658 64.922 63.200 0.106 0.000 1.094 339 S HN 0.966 nan 8.310 nan 0.000 0.474 340 Q N 2.211 122.078 119.800 0.113 0.000 2.435 340 Q HA 0.711 5.051 4.340 -0.000 0.000 0.282 340 Q C -0.024 175.989 176.000 0.022 0.000 1.020 340 Q CA -0.550 55.288 55.803 0.059 0.000 0.820 340 Q CB 1.115 29.861 28.738 0.013 0.000 1.436 340 Q HN 1.467 nan 8.270 nan 0.000 0.395 341 G N 1.012 109.816 108.800 0.008 0.000 2.725 341 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 341 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 341 G C -0.052 174.882 174.900 0.058 0.000 1.357 341 G CA 0.122 45.171 45.100 -0.085 0.000 0.866 341 G HN 1.441 nan 8.290 nan 0.000 0.548 342 H N -2.265 116.924 119.070 0.199 0.000 3.726 342 H HA 0.419 4.975 4.556 -0.000 0.000 0.262 342 H C 0.728 176.244 175.328 0.313 0.000 1.181 342 H CA 0.487 56.703 56.048 0.281 0.000 1.143 342 H CB -0.128 29.858 29.762 0.374 0.000 1.627 342 H HN 0.495 nan 8.280 nan 0.000 0.750 343 S N 0.756 116.530 115.700 0.122 0.000 2.617 343 S HA 0.527 4.997 4.470 -0.000 0.000 0.269 343 S C 0.808 175.484 174.600 0.126 0.000 1.292 343 S CA 0.503 58.808 58.200 0.175 0.000 1.010 343 S CB 1.339 64.594 63.200 0.091 0.000 0.944 343 S HN 0.881 nan 8.310 nan 0.000 0.536 344 G N 1.219 110.016 108.800 -0.005 0.000 2.796 344 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.571 344 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.571 344 G C -0.232 174.618 174.900 -0.082 0.000 1.370 344 G CA -0.058 44.891 45.100 -0.252 0.000 0.856 344 G HN 1.046 nan 8.290 nan 0.000 0.538 345 H N -1.226 117.833 119.070 -0.020 0.000 3.179 345 H HA -0.227 4.328 4.556 -0.000 0.000 0.250 345 H C 2.206 177.542 175.328 0.014 0.000 1.142 345 H CA 2.579 58.635 56.048 0.012 0.000 1.165 345 H CB -1.592 28.212 29.762 0.071 0.000 1.253 345 H HN 2.777 nan 8.280 nan 0.000 0.325 346 G N -0.703 108.123 108.800 0.042 0.000 2.203 346 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.263 346 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.263 346 G C 1.116 175.925 174.900 -0.152 0.000 1.012 346 G CA 1.347 46.416 45.100 -0.051 0.000 0.749 346 G HN 0.552 nan 8.290 nan 0.000 0.512 347 T N -0.112 114.390 114.554 -0.088 0.000 2.701 347 T HA -0.023 4.326 4.350 -0.000 0.000 0.263 347 T C 1.997 176.453 174.700 -0.406 0.000 1.040 347 T CA 1.624 63.575 62.100 -0.248 0.000 1.147 347 T CB -0.257 68.620 68.868 0.015 0.000 0.865 347 T HN 0.265 nan 8.240 nan 0.000 0.426 348 F N 2.150 121.772 119.950 -0.547 0.000 2.043 348 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 348 F C -0.406 174.929 175.800 -0.774 0.000 1.118 348 F CA 1.284 58.848 58.000 -0.726 0.000 1.202 348 F CB -1.500 36.844 39.000 -1.094 0.000 0.965 348 F HN 0.215 nan 8.300 nan 0.000 0.482 349 P HA -0.145 nan 4.420 nan 0.000 0.219 349 P C 1.424 178.541 177.300 -0.306 0.000 1.150 349 P CA 1.667 64.484 63.100 -0.472 0.000 0.814 349 P CB -0.167 31.288 31.700 -0.409 0.000 0.787 350 R N -0.269 120.022 120.500 -0.348 0.000 2.081 350 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 350 R C 2.379 178.470 176.300 -0.349 0.000 1.131 350 R CA 1.090 57.011 56.100 -0.299 0.000 0.960 350 R CB -1.139 28.978 30.300 -0.304 0.000 0.856 350 R HN 0.056 nan 8.270 nan 0.000 0.436 351 V N 1.518 121.117 119.914 -0.525 0.000 2.287 351 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 351 V C 2.248 178.161 176.094 -0.302 0.000 1.053 351 V CA 1.819 63.860 62.300 -0.432 0.000 1.027 351 V CB -0.385 31.125 31.823 -0.523 0.000 0.646 351 V HN 0.273 nan 8.190 nan 0.000 0.447 352 I N -0.102 120.286 120.570 -0.304 0.000 2.163 352 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 352 I C 2.569 178.611 176.117 -0.125 0.000 1.085 352 I CA 1.784 62.960 61.300 -0.206 0.000 1.347 352 I CB -0.453 37.454 38.000 -0.154 0.000 1.044 352 I HN 0.243 nan 8.210 nan 0.000 0.408 353 S N 0.450 116.084 115.700 -0.109 0.000 2.368 353 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 353 S C 0.975 175.551 174.600 -0.039 0.000 1.030 353 S CA 0.529 58.697 58.200 -0.053 0.000 0.999 353 S CB -0.350 62.825 63.200 -0.041 0.000 0.844 353 S HN 0.131 nan 8.310 nan 0.000 0.459 357 S N 0.109 115.838 115.700 0.050 0.000 2.603 357 S HA 0.488 4.958 4.470 -0.000 0.000 0.220 357 S C 1.106 175.742 174.600 0.060 0.000 0.967 357 S CA 1.468 59.695 58.200 0.046 0.000 0.920 357 S CB -0.057 63.174 63.200 0.052 0.000 0.773 357 S HN 2.402 nan 8.310 nan 0.000 0.529 363 K N 1.882 122.306 120.400 0.041 0.000 2.209 363 K HA 0.133 4.452 4.320 -0.000 0.000 0.204 363 K C 2.134 178.748 176.600 0.023 0.000 1.048 363 K CA 1.854 58.160 56.287 0.031 0.000 0.940 363 K CB -0.608 31.910 32.500 0.031 0.000 0.729 363 K HN 0.748 nan 8.250 nan 0.000 0.451 364 I N -1.063 119.519 120.570 0.020 0.000 2.830 364 I HA 0.003 4.172 4.170 -0.000 0.000 0.263 364 I C 0.557 176.682 176.117 0.013 0.000 1.230 364 I CA 0.312 61.622 61.300 0.018 0.000 1.480 364 I CB -0.208 37.803 38.000 0.018 0.000 1.095 364 I HN -0.094 nan 8.210 nan 0.000 0.455 365 I N 2.352 122.927 120.570 0.008 0.000 2.578 365 I HA -0.030 4.140 4.170 -0.000 0.000 0.286 365 I C 1.193 177.309 176.117 -0.002 0.000 1.126 365 I CA 0.165 61.464 61.300 -0.000 0.000 1.380 365 I CB 0.794 38.792 38.000 -0.004 0.000 1.408 365 I HN 0.185 nan 8.210 nan 0.000 0.532 366 S N 5.065 120.762 115.700 -0.005 0.000 2.436 366 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 366 S C 0.603 175.194 174.600 -0.016 0.000 1.014 366 S CA 0.716 58.916 58.200 -0.001 0.000 0.950 366 S CB 0.051 63.257 63.200 0.010 0.000 0.784 366 S HN 0.648 nan 8.310 nan 0.000 0.504 367 K N 1.079 121.452 120.400 -0.046 0.000 2.610 367 K HA 0.187 4.507 4.320 -0.000 0.000 0.267 367 K C -1.739 174.789 176.600 -0.121 0.000 0.943 367 K CA -0.297 55.941 56.287 -0.082 0.000 0.862 367 K CB 1.521 33.954 32.500 -0.111 0.000 1.376 367 K HN 0.175 nan 8.250 nan 0.000 0.412 368 T N -0.376 114.112 114.554 -0.110 0.000 2.855 368 T HA 0.708 5.058 4.350 -0.000 0.000 0.281 368 T C -0.013 174.591 174.700 -0.160 0.000 1.007 368 T CA -0.639 61.393 62.100 -0.114 0.000 1.009 368 T CB 1.352 70.185 68.868 -0.057 0.000 0.983 368 T HN 0.400 nan 8.240 nan 0.000 0.455 369 V N -0.276 119.525 119.914 -0.189 0.000 3.102 369 V HA 0.917 5.037 4.120 -0.000 0.000 0.312 369 V C 0.214 176.238 176.094 -0.117 0.000 1.135 369 V CA -0.896 61.287 62.300 -0.194 0.000 1.022 369 V CB 1.421 33.024 31.823 -0.366 0.000 1.056 369 V HN 1.253 nan 8.190 nan 0.000 0.436 373 E N 1.406 121.595 120.200 -0.019 0.000 2.478 373 E HA 0.139 4.489 4.350 -0.000 0.000 0.194 373 E C 1.746 178.387 176.600 0.068 0.000 1.045 373 E CA -0.035 56.400 56.400 0.058 0.000 0.868 373 E CB 0.344 30.134 29.700 0.151 0.000 0.885 373 E HN 0.060 nan 8.360 nan 0.000 0.505 374 I N 1.603 122.117 120.570 -0.093 0.000 2.118 374 I HA -0.203 3.966 4.170 -0.000 0.000 0.241 374 I C -0.657 175.353 176.117 -0.178 0.000 1.070 374 I CA 1.543 62.701 61.300 -0.236 0.000 1.327 374 I CB -2.048 35.619 38.000 -0.555 0.000 1.034 374 I HN 0.050 nan 8.210 nan 0.000 0.405 375 P HA -0.181 nan 4.420 nan 0.000 0.216 375 P C 1.676 178.917 177.300 -0.098 0.000 1.150 375 P CA 1.418 64.440 63.100 -0.130 0.000 0.837 375 P CB -0.066 31.570 31.700 -0.107 0.000 0.786 376 E N -1.291 118.859 120.200 -0.083 0.000 2.077 376 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 376 E C 1.538 178.018 176.600 -0.200 0.000 0.989 376 E CA 1.149 57.464 56.400 -0.142 0.000 0.800 376 E CB -0.455 29.147 29.700 -0.164 0.000 0.746 376 E HN 0.238 nan 8.360 nan 0.000 0.452 377 Y N 0.407 120.639 120.300 -0.114 0.000 2.337 377 Y HA -0.009 4.541 4.550 -0.000 0.000 0.293 377 Y C 2.159 177.997 175.900 -0.104 0.000 1.123 377 Y CA 0.808 58.847 58.100 -0.101 0.000 1.201 377 Y CB 0.093 38.488 38.460 -0.110 0.000 1.011 377 Y HN 0.073 nan 8.280 nan 0.000 0.545 378 I N 0.110 120.677 120.570 -0.006 0.000 2.264 378 I HA -0.344 3.826 4.170 -0.000 0.000 0.248 378 I C 2.377 178.465 176.117 -0.049 0.000 1.111 378 I CA 1.675 62.942 61.300 -0.055 0.000 1.382 378 I CB -0.203 37.730 38.000 -0.113 0.000 1.060 378 I HN 0.133 nan 8.210 nan 0.000 0.418 379 K N 1.463 121.824 120.400 -0.065 0.000 2.031 379 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 379 K C 2.291 178.855 176.600 -0.061 0.000 1.049 379 K CA 1.285 57.536 56.287 -0.061 0.000 0.939 379 K CB -0.295 32.159 32.500 -0.076 0.000 0.717 379 K HN 0.016 nan 8.250 nan 0.000 0.438 380 R N 0.327 120.766 120.500 -0.102 0.000 2.127 380 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 380 R C 1.903 178.182 176.300 -0.034 0.000 1.134 380 R CA 1.441 57.477 56.100 -0.107 0.000 0.975 380 R CB -0.288 29.872 30.300 -0.233 0.000 0.865 380 R HN 0.300 nan 8.270 nan 0.000 0.447 381 L N 0.701 121.922 121.223 -0.003 0.000 2.551 381 L HA -0.093 4.247 4.340 -0.000 0.000 0.228 381 L C 2.144 179.023 176.870 0.016 0.000 1.153 381 L CA 0.751 55.603 54.840 0.021 0.000 0.851 381 L CB -0.117 41.957 42.059 0.026 0.000 0.959 381 L HN 0.301 nan 8.230 nan 0.000 0.451 382 Q N -0.684 119.124 119.800 0.012 0.000 2.170 382 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 382 Q C 1.899 177.923 176.000 0.040 0.000 0.976 382 Q CA 2.004 57.828 55.803 0.035 0.000 0.858 382 Q CB 0.004 28.762 28.738 0.033 0.000 0.907 382 Q HN 0.628 nan 8.270 nan 0.000 0.433 383 T N -3.885 110.683 114.554 0.023 0.000 2.964 383 T HA 0.022 4.372 4.350 -0.000 0.000 0.250 383 T C 0.417 175.130 174.700 0.023 0.000 0.982 383 T CA -0.206 61.908 62.100 0.023 0.000 0.959 383 T CB 0.159 69.034 68.868 0.011 0.000 1.141 383 T HN -0.084 nan 8.240 nan 0.000 0.494 384 D N 1.867 122.278 120.400 0.018 0.000 2.453 384 D HA 0.297 4.937 4.640 -0.000 0.000 0.223 384 D C 0.701 177.024 176.300 0.038 0.000 1.183 384 D CA -0.159 53.855 54.000 0.024 0.000 0.933 384 D CB 1.092 41.903 40.800 0.019 0.000 1.038 384 D HN 0.228 nan 8.370 nan 0.000 0.513 385 K N 0.589 121.012 120.400 0.038 0.000 2.432 385 K HA -0.054 4.266 4.320 -0.000 0.000 0.196 385 K C 1.839 178.465 176.600 0.044 0.000 1.038 385 K CA 0.540 56.853 56.287 0.044 0.000 0.986 385 K CB 0.256 32.782 32.500 0.044 0.000 0.782 385 K HN 0.313 nan 8.250 nan 0.000 0.485 386 S N 0.243 115.968 115.700 0.042 0.000 2.561 386 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 386 S C 0.587 175.214 174.600 0.045 0.000 0.977 386 S CA 0.014 58.238 58.200 0.041 0.000 0.926 386 S CB -0.166 63.057 63.200 0.037 0.000 0.769 386 S HN 0.108 nan 8.310 nan 0.000 0.533 387 L N 2.379 123.634 121.223 0.052 0.000 2.261 387 L HA 0.311 4.651 4.340 -0.000 0.000 0.289 387 L C 1.001 177.898 176.870 0.046 0.000 1.059 387 L CA -0.604 54.270 54.840 0.056 0.000 0.816 387 L CB 1.451 43.560 42.059 0.084 0.000 1.191 387 L HN 0.051 nan 8.230 nan 0.000 0.431 388 V N 2.320 122.256 119.914 0.037 0.000 2.302 388 V HA -0.034 4.085 4.120 -0.000 0.000 0.243 388 V C 0.537 176.650 176.094 0.032 0.000 1.036 388 V CA 1.278 63.599 62.300 0.036 0.000 1.020 388 V CB -0.284 31.559 31.823 0.033 0.000 0.657 388 V HN 0.710 nan 8.190 nan 0.000 0.453 389 K N -0.189 120.223 120.400 0.020 0.000 2.565 389 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 389 K C -1.709 174.886 176.600 -0.009 0.000 0.956 389 K CA -0.261 56.033 56.287 0.012 0.000 0.809 389 K CB 2.053 34.559 32.500 0.011 0.000 1.267 389 K HN -0.080 nan 8.250 nan 0.000 0.438 390 V N 3.795 123.698 119.914 -0.020 0.000 2.513 390 V HA 0.662 4.782 4.120 -0.000 0.000 0.299 390 V C -0.359 175.703 176.094 -0.053 0.000 1.035 390 V CA -0.411 61.841 62.300 -0.080 0.000 0.889 390 V CB 1.866 33.608 31.823 -0.134 0.000 0.988 390 V HN 0.978 nan 8.190 nan 0.000 0.440 394 N N 0.000 118.657 118.700 -0.072 0.000 1.763 394 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 394 N CA 0.000 52.994 53.050 -0.093 0.000 0.885 394 N CB 0.000 38.404 38.487 -0.138 0.000 1.341 394 N HN 0.000 nan 8.380 nan 0.000 0.667