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 4mdh_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEPIRVLVTG AAGQIAYSLL YSIGNGSVFG KDQPIILVLL DITPMMGVLD DATA SEQUENCE GVLMELQDCA LPLLKDVIAT DKEEIAFKDL DVAILVGSMP RRDGMERKDL DATA SEQUENCE LKANVKIFKC QGAALDKYAK KSVKVIVVGN PANTNCLTAS KSAPSIPKEN DATA SEQUENCE FSCLTRLDHN RAKAQIALKL GVTSDDVKNV IIWGNHSSTQ YPDVNHAKVK DATA SEQUENCE LQAKEVGVYE AVKDDSWLKG EFITTVQQRG AAVIKARKLS SAMSAAKAIC DATA SEQUENCE DHVRDIWFGT PEGEFVSMGI ISDGNSYGVP DDLLYSFPVT IKDKTWKIVE DATA SEQUENCE GLPINDFSRE KMDLTAKELA EEKETAFEFL SSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 E N 2.765 122.974 120.200 0.016 0.000 2.274 2 E HA 0.423 4.773 4.350 0.000 0.000 0.269 2 E C -2.789 173.809 176.600 -0.004 0.000 0.891 2 E CA -1.953 54.450 56.400 0.004 0.000 0.784 2 E CB 1.753 31.453 29.700 0.001 0.000 1.225 2 E HN 0.157 nan 8.360 nan 0.000 0.412 3 P HA -0.083 nan 4.420 nan 0.000 0.271 3 P C -0.048 177.216 177.300 -0.059 0.000 1.179 3 P CA 0.674 63.747 63.100 -0.044 0.000 0.766 3 P CB 0.232 31.906 31.700 -0.043 0.000 0.789 4 I N -2.127 118.375 120.570 -0.115 0.000 2.828 4 I HA 0.588 4.758 4.170 0.000 0.000 0.302 4 I C -0.275 175.738 176.117 -0.173 0.000 1.101 4 I CA -1.657 59.556 61.300 -0.145 0.000 1.031 4 I CB 2.600 40.453 38.000 -0.244 0.000 1.231 4 I HN 0.119 nan 8.210 nan 0.000 0.427 5 R N 3.667 124.083 120.500 -0.140 0.000 2.229 5 R HA 0.685 5.026 4.340 0.000 0.000 0.328 5 R C -1.180 175.018 176.300 -0.171 0.000 1.009 5 R CA -0.802 55.217 56.100 -0.135 0.000 0.864 5 R CB 2.047 32.294 30.300 -0.089 0.000 1.085 5 R HN 0.473 nan 8.270 nan 0.000 0.453 6 V N 4.789 124.593 119.914 -0.184 0.000 2.495 6 V HA 0.293 4.414 4.120 0.000 0.000 0.298 6 V C -0.589 175.426 176.094 -0.131 0.000 1.031 6 V CA -0.954 61.241 62.300 -0.175 0.000 0.871 6 V CB 1.722 33.425 31.823 -0.200 0.000 0.988 6 V HN 0.504 nan 8.190 nan 0.000 0.432 7 L N 6.302 127.446 121.223 -0.131 0.000 2.295 7 L HA 0.722 5.063 4.340 0.000 0.000 0.285 7 L C -0.526 176.269 176.870 -0.124 0.000 1.035 7 L CA 0.122 54.859 54.840 -0.172 0.000 0.806 7 L CB 1.724 43.614 42.059 -0.281 0.000 1.214 7 L HN 0.446 nan 8.230 nan 0.000 0.426 8 V N 4.185 124.029 119.914 -0.117 0.000 2.380 8 V HA 0.411 4.531 4.120 0.000 0.000 0.286 8 V C 0.250 176.296 176.094 -0.080 0.000 1.015 8 V CA -0.350 61.907 62.300 -0.071 0.000 0.834 8 V CB 1.488 33.288 31.823 -0.038 0.000 1.009 8 V HN 0.934 nan 8.190 nan 0.000 0.428 9 T N 0.861 115.374 114.554 -0.069 0.000 2.849 9 T HA 0.544 4.894 4.350 0.000 0.000 0.284 9 T C 1.090 175.781 174.700 -0.015 0.000 1.004 9 T CA 0.358 62.423 62.100 -0.057 0.000 1.021 9 T CB 1.390 70.231 68.868 -0.046 0.000 1.013 9 T HN 1.938 nan 8.240 nan 0.000 0.527 10 G N 0.184 108.980 108.800 -0.007 0.000 2.323 10 G HA2 -0.053 3.908 3.960 0.000 0.000 0.292 10 G HA3 -0.053 3.908 3.960 0.000 0.000 0.292 10 G C 0.867 175.777 174.900 0.017 0.000 1.040 10 G CA 0.157 45.265 45.100 0.013 0.000 0.942 10 G HN 1.503 nan 8.290 nan 0.000 0.506 11 A N -0.879 121.944 122.820 0.005 0.000 2.172 11 A HA 0.494 4.814 4.320 0.000 0.000 0.216 11 A C 2.245 179.852 177.584 0.039 0.000 1.154 11 A CA 1.873 53.919 52.037 0.015 0.000 0.701 11 A CB 0.009 19.005 19.000 -0.007 0.000 0.789 11 A HN 1.902 nan 8.150 nan 0.000 0.465 12 A N -0.639 122.199 122.820 0.030 0.000 2.610 12 A HA 0.573 4.893 4.320 0.000 0.000 0.286 12 A C 0.923 178.520 177.584 0.021 0.000 1.306 12 A CA 0.413 52.467 52.037 0.028 0.000 0.942 12 A CB -0.557 18.449 19.000 0.010 0.000 1.112 12 A HN 0.636 nan 8.150 nan 0.000 0.527 13 G N -1.832 106.992 108.800 0.040 0.000 3.016 13 G HA2 0.380 4.341 3.960 0.000 0.000 0.270 13 G HA3 0.380 4.341 3.960 0.000 0.000 0.270 13 G C 0.499 175.436 174.900 0.062 0.000 1.352 13 G CA 0.286 45.407 45.100 0.034 0.000 1.060 13 G HN 0.204 nan 8.290 nan 0.000 0.538 14 Q N -1.100 118.730 119.800 0.050 0.000 2.050 14 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 14 Q C 2.170 178.231 176.000 0.102 0.000 0.980 14 Q CA 1.474 57.319 55.803 0.070 0.000 0.840 14 Q CB -0.183 28.579 28.738 0.041 0.000 0.898 14 Q HN 0.598 nan 8.270 nan 0.000 0.424 15 I N 0.735 121.350 120.570 0.075 0.000 2.353 15 I HA -0.176 3.995 4.170 0.000 0.000 0.248 15 I C 2.514 178.671 176.117 0.068 0.000 1.119 15 I CA 0.709 62.048 61.300 0.064 0.000 1.417 15 I CB -0.456 37.570 38.000 0.043 0.000 1.078 15 I HN 0.287 nan 8.210 nan 0.000 0.421 16 A N 0.404 123.269 122.820 0.075 0.000 1.948 16 A HA -0.306 4.014 4.320 0.000 0.000 0.220 16 A C 2.284 179.930 177.584 0.103 0.000 1.177 16 A CA 1.729 53.809 52.037 0.071 0.000 0.636 16 A CB -1.061 17.981 19.000 0.071 0.000 0.815 16 A HN 0.527 nan 8.150 nan 0.000 0.449 17 Y N 0.785 121.093 120.300 0.013 0.000 2.293 17 Y HA -0.112 4.438 4.550 0.000 0.000 0.291 17 Y C 2.585 178.501 175.900 0.026 0.000 1.137 17 Y CA 1.677 59.787 58.100 0.016 0.000 1.202 17 Y CB -0.054 38.412 38.460 0.010 0.000 0.990 17 Y HN 0.303 nan 8.280 nan 0.000 0.537 18 S N -0.404 115.328 115.700 0.054 0.000 2.470 18 S HA -0.036 4.434 4.470 0.000 0.000 0.225 18 S C 1.682 176.274 174.600 -0.015 0.000 1.006 18 S CA 0.818 59.016 58.200 -0.004 0.000 0.934 18 S CB -0.160 63.066 63.200 0.044 0.000 0.778 18 S HN 0.441 nan 8.310 nan 0.000 0.517 19 L N 1.350 122.570 121.223 -0.006 0.000 2.202 19 L HA 0.290 4.630 4.340 0.000 0.000 0.205 19 L C 1.754 178.608 176.870 -0.026 0.000 1.083 19 L CA 1.200 56.030 54.840 -0.015 0.000 0.790 19 L CB -0.392 41.661 42.059 -0.010 0.000 0.942 19 L HN 0.201 nan 8.230 nan 0.000 0.452 20 L N -1.105 120.102 121.223 -0.027 0.000 2.081 20 L HA -0.275 4.066 4.340 0.000 0.000 0.212 20 L C 2.512 179.370 176.870 -0.020 0.000 1.080 20 L CA 1.725 56.550 54.840 -0.025 0.000 0.754 20 L CB -0.823 41.224 42.059 -0.019 0.000 0.893 20 L HN 0.385 nan 8.230 nan 0.000 0.433 21 Y N 0.872 121.100 120.300 -0.121 0.000 2.274 21 Y HA -0.238 4.312 4.550 0.001 0.000 0.290 21 Y C 2.631 178.487 175.900 -0.073 0.000 1.145 21 Y CA 1.631 59.668 58.100 -0.105 0.000 1.203 21 Y CB -0.113 38.270 38.460 -0.129 0.000 0.984 21 Y HN 0.155 nan 8.280 nan 0.000 0.533 22 S N -0.755 114.855 115.700 -0.150 0.000 2.528 22 S HA 0.025 4.495 4.470 0.000 0.000 0.219 22 S C 1.823 176.312 174.600 -0.184 0.000 0.985 22 S CA 0.796 58.873 58.200 -0.205 0.000 0.914 22 S CB -0.115 63.021 63.200 -0.107 0.000 0.776 22 S HN 0.428 nan 8.310 nan 0.000 0.526 23 I N 2.250 122.739 120.570 -0.134 0.000 2.339 23 I HA 0.026 4.196 4.170 0.000 0.000 0.245 23 I C 2.697 178.761 176.117 -0.089 0.000 1.096 23 I CA 0.969 62.219 61.300 -0.083 0.000 1.408 23 I CB -0.668 37.325 38.000 -0.011 0.000 1.092 23 I HN 0.392 nan 8.210 nan 0.000 0.423 24 G N 0.390 109.109 108.800 -0.134 0.000 2.462 24 G HA2 -0.287 3.674 3.960 0.000 0.000 0.220 24 G HA3 -0.287 3.674 3.960 0.000 0.000 0.220 24 G C 1.429 176.212 174.900 -0.196 0.000 1.121 24 G CA 0.823 45.837 45.100 -0.142 0.000 0.758 24 G HN 0.269 nan 8.290 nan 0.000 0.559 25 N N 0.333 118.843 118.700 -0.317 0.000 2.396 25 N HA 0.062 4.802 4.740 0.000 0.000 0.180 25 N C 1.961 177.381 175.510 -0.149 0.000 1.028 25 N CA 1.323 54.181 53.050 -0.319 0.000 0.893 25 N CB -0.077 38.157 38.487 -0.421 0.000 0.967 25 N HN 0.434 nan 8.380 nan 0.000 0.440 26 G N -1.192 107.552 108.800 -0.092 0.000 2.195 26 G HA2 -0.303 3.658 3.960 0.000 0.000 0.246 26 G HA3 -0.303 3.658 3.960 0.000 0.000 0.246 26 G C 0.883 175.774 174.900 -0.015 0.000 0.984 26 G CA 0.870 45.962 45.100 -0.013 0.000 0.633 26 G HN 0.533 nan 8.290 nan 0.000 0.525 27 S N -0.443 115.208 115.700 -0.083 0.000 2.660 27 S HA 0.395 4.866 4.470 0.000 0.000 0.223 27 S C 1.828 176.361 174.600 -0.111 0.000 0.963 27 S CA 1.472 59.617 58.200 -0.091 0.000 0.932 27 S CB 0.347 63.480 63.200 -0.113 0.000 0.775 27 S HN 0.743 nan 8.310 nan 0.000 0.531 28 V N -0.684 119.136 119.914 -0.157 0.000 3.013 28 V HA 0.365 4.485 4.120 0.000 0.000 0.238 28 V C 1.135 176.965 176.094 -0.439 0.000 1.161 28 V CA 0.651 62.729 62.300 -0.371 0.000 1.170 28 V CB -0.307 31.160 31.823 -0.593 0.000 0.917 28 V HN 0.576 nan 8.190 nan 0.000 0.478 29 F N 0.539 120.488 119.950 -0.003 0.000 2.678 29 F HA 0.632 5.160 4.527 0.001 0.000 0.305 29 F C 1.108 177.033 175.800 0.210 0.000 1.090 29 F CA 0.602 58.530 58.000 -0.120 0.000 1.272 29 F CB 0.931 39.685 39.000 -0.410 0.000 1.060 29 F HN 0.276 nan 8.300 nan 0.000 0.576 30 G N 0.593 109.656 108.800 0.437 0.000 2.515 30 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 30 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 30 G C 0.067 175.082 174.900 0.191 0.000 1.274 30 G CA -0.837 44.504 45.100 0.401 0.000 0.874 30 G HN -0.011 nan 8.290 nan 0.000 0.631 31 K N -0.403 120.076 120.400 0.132 0.000 2.305 31 K HA 0.005 4.325 4.320 0.000 0.000 0.199 31 K C 1.377 178.019 176.600 0.070 0.000 1.047 31 K CA 1.633 57.962 56.287 0.070 0.000 0.976 31 K CB 0.091 32.614 32.500 0.038 0.000 0.765 31 K HN 0.628 nan 8.250 nan 0.000 0.474 32 D N -0.523 119.936 120.400 0.097 0.000 2.525 32 D HA -0.010 4.630 4.640 0.000 0.000 0.229 32 D C -0.133 176.218 176.300 0.085 0.000 1.202 32 D CA -0.249 53.798 54.000 0.079 0.000 0.828 32 D CB 0.246 41.092 40.800 0.076 0.000 1.008 32 D HN -0.171 nan 8.370 nan 0.000 0.493 33 Q N 1.555 121.414 119.800 0.098 0.000 2.363 33 Q HA 0.368 4.709 4.340 0.000 0.000 0.265 33 Q C -2.773 173.251 176.000 0.041 0.000 1.032 33 Q CA -2.143 53.713 55.803 0.088 0.000 0.746 33 Q CB 2.072 30.900 28.738 0.151 0.000 1.237 33 Q HN -0.045 nan 8.270 nan 0.000 0.475 34 P HA 0.300 nan 4.420 nan 0.000 0.278 34 P C -0.863 176.403 177.300 -0.057 0.000 1.238 34 P CA -0.161 62.929 63.100 -0.016 0.000 0.794 34 P CB 1.170 32.862 31.700 -0.014 0.000 0.955 35 I N 1.921 122.452 120.570 -0.065 0.000 2.693 35 I HA 0.446 4.616 4.170 0.000 0.000 0.303 35 I C 0.266 176.337 176.117 -0.077 0.000 1.025 35 I CA -0.886 60.351 61.300 -0.104 0.000 1.086 35 I CB 1.851 39.786 38.000 -0.107 0.000 1.268 35 I HN 0.122 nan 8.210 nan 0.000 0.440 36 I N 5.312 125.827 120.570 -0.092 0.000 2.390 36 I HA 0.238 4.409 4.170 0.000 0.000 0.283 36 I C -0.951 175.115 176.117 -0.085 0.000 1.016 36 I CA -0.596 60.660 61.300 -0.073 0.000 1.151 36 I CB 1.456 39.415 38.000 -0.068 0.000 1.293 36 I HN 0.310 nan 8.210 nan 0.000 0.458 37 L N 9.059 130.241 121.223 -0.069 0.000 2.278 37 L HA 0.420 4.760 4.340 0.000 0.000 0.287 37 L C -0.397 176.429 176.870 -0.073 0.000 1.072 37 L CA 0.003 54.802 54.840 -0.070 0.000 0.819 37 L CB 1.004 43.033 42.059 -0.049 0.000 1.176 37 L HN 0.236 nan 8.230 nan 0.000 0.435 38 V N 6.647 126.504 119.914 -0.094 0.000 2.481 38 V HA 0.454 4.574 4.120 0.000 0.000 0.286 38 V C 0.101 176.130 176.094 -0.108 0.000 1.042 38 V CA -0.620 61.615 62.300 -0.108 0.000 0.928 38 V CB 1.437 33.174 31.823 -0.143 0.000 0.986 38 V HN 0.582 nan 8.190 nan 0.000 0.462 39 L N 5.432 126.599 121.223 -0.093 0.000 2.365 39 L HA 0.698 5.038 4.340 0.000 0.000 0.273 39 L C -0.818 175.997 176.870 -0.093 0.000 1.000 39 L CA -0.548 54.244 54.840 -0.081 0.000 0.819 39 L CB 1.881 43.914 42.059 -0.043 0.000 1.284 39 L HN 0.481 nan 8.230 nan 0.000 0.418 40 L N 2.448 123.612 121.223 -0.099 0.000 2.386 40 L HA 0.714 5.054 4.340 0.000 0.000 0.271 40 L C -1.124 175.719 176.870 -0.045 0.000 0.993 40 L CA 0.230 55.016 54.840 -0.090 0.000 0.819 40 L CB 1.870 43.838 42.059 -0.151 0.000 1.294 40 L HN 0.618 nan 8.230 nan 0.000 0.414 41 D N 1.983 122.368 120.400 -0.025 0.000 2.838 41 D HA 0.421 5.062 4.640 0.000 0.000 0.334 41 D C -1.240 175.061 176.300 0.001 0.000 1.315 41 D CA -0.349 53.646 54.000 -0.007 0.000 0.917 41 D CB 1.904 42.703 40.800 -0.003 0.000 1.435 41 D HN 0.581 nan 8.370 nan 0.000 0.517 42 I N -0.703 119.871 120.570 0.006 0.000 2.499 42 I HA 0.311 4.481 4.170 0.000 0.000 0.296 42 I C 1.461 177.582 176.117 0.006 0.000 0.992 42 I CA -0.557 60.749 61.300 0.010 0.000 1.297 42 I CB 1.200 39.209 38.000 0.015 0.000 1.410 42 I HN 0.220 nan 8.210 nan 0.000 0.507 43 T N 3.494 118.052 114.554 0.007 0.000 2.624 43 T HA -0.118 4.232 4.350 0.000 0.000 0.266 43 T C -0.709 173.992 174.700 0.003 0.000 1.050 43 T CA 2.242 64.345 62.100 0.004 0.000 1.163 43 T CB -1.476 67.396 68.868 0.006 0.000 0.861 43 T HN 0.681 nan 8.240 nan 0.000 0.443 44 P HA 0.090 nan 4.420 nan 0.000 0.239 44 P C 0.659 177.959 177.300 -0.000 0.000 1.184 44 P CA 0.785 63.886 63.100 0.002 0.000 0.760 44 P CB -0.090 31.613 31.700 0.004 0.000 0.884 45 M N -2.475 117.125 119.600 -0.000 0.000 2.346 45 M HA 0.217 4.697 4.480 0.000 0.000 0.280 45 M C 1.355 177.653 176.300 -0.003 0.000 1.075 45 M CA 0.125 55.424 55.300 -0.002 0.000 0.989 45 M CB -0.420 32.179 32.600 -0.000 0.000 1.447 45 M HN -0.061 nan 8.290 nan 0.000 0.511 46 M N -0.247 119.351 119.600 -0.003 0.000 2.296 46 M HA 0.021 4.502 4.480 0.000 0.000 0.265 46 M C 2.033 178.332 176.300 -0.002 0.000 1.064 46 M CA 1.319 56.617 55.300 -0.003 0.000 1.109 46 M CB -1.498 31.100 32.600 -0.004 0.000 1.396 46 M HN 0.361 nan 8.290 nan 0.000 0.430 47 G N -0.342 108.456 108.800 -0.003 0.000 2.421 47 G HA2 -0.008 3.952 3.960 0.000 0.000 0.217 47 G HA3 -0.008 3.952 3.960 0.000 0.000 0.217 47 G C 1.679 176.577 174.900 -0.003 0.000 1.143 47 G CA 0.379 45.478 45.100 -0.003 0.000 0.784 47 G HN 0.308 nan 8.290 nan 0.000 0.541 48 V N 1.389 121.300 119.914 -0.005 0.000 2.237 48 V HA -0.144 3.977 4.120 0.000 0.000 0.245 48 V C 2.912 179.011 176.094 0.007 0.000 1.046 48 V CA 1.473 63.768 62.300 -0.008 0.000 1.007 48 V CB -0.533 31.280 31.823 -0.017 0.000 0.638 48 V HN 0.326 nan 8.190 nan 0.000 0.445 49 L N -0.227 121.003 121.223 0.011 0.000 2.043 49 L HA -0.253 4.088 4.340 0.000 0.000 0.212 49 L C 2.398 179.280 176.870 0.020 0.000 1.075 49 L CA 1.930 56.782 54.840 0.019 0.000 0.752 49 L CB -1.068 40.995 42.059 0.007 0.000 0.891 49 L HN 0.378 nan 8.230 nan 0.000 0.432 50 D N 0.286 120.693 120.400 0.012 0.000 2.149 50 D HA -0.133 4.507 4.640 0.000 0.000 0.198 50 D C 2.103 178.414 176.300 0.018 0.000 0.990 50 D CA 1.522 55.529 54.000 0.011 0.000 0.839 50 D CB -0.170 40.633 40.800 0.005 0.000 0.948 50 D HN 0.351 nan 8.370 nan 0.000 0.460 51 G N 0.340 109.152 108.800 0.020 0.000 2.421 51 G HA2 -0.198 3.763 3.960 0.000 0.000 0.216 51 G HA3 -0.198 3.763 3.960 0.000 0.000 0.216 51 G C 1.843 176.776 174.900 0.054 0.000 1.171 51 G CA 0.856 45.972 45.100 0.028 0.000 0.775 51 G HN 0.264 nan 8.290 nan 0.000 0.543 52 V N 1.034 120.991 119.914 0.072 0.000 2.594 52 V HA -0.072 4.048 4.120 0.000 0.000 0.253 52 V C 2.818 178.954 176.094 0.071 0.000 1.069 52 V CA 1.025 63.393 62.300 0.113 0.000 1.082 52 V CB -0.349 31.559 31.823 0.142 0.000 0.680 52 V HN 0.318 nan 8.190 nan 0.000 0.469 53 L N -1.328 119.921 121.223 0.044 0.000 2.141 53 L HA -0.158 4.183 4.340 0.000 0.000 0.209 53 L C 2.493 179.380 176.870 0.029 0.000 1.094 53 L CA 1.471 56.328 54.840 0.028 0.000 0.763 53 L CB -0.358 41.711 42.059 0.016 0.000 0.908 53 L HN 0.342 nan 8.230 nan 0.000 0.437 54 M N -0.641 118.978 119.600 0.032 0.000 2.132 54 M HA -0.206 4.274 4.480 0.000 0.000 0.263 54 M C 2.048 178.368 176.300 0.033 0.000 1.065 54 M CA 1.737 57.054 55.300 0.028 0.000 1.122 54 M CB -0.169 32.447 32.600 0.027 0.000 1.365 54 M HN 0.221 nan 8.290 nan 0.000 0.411 55 E N 0.080 120.308 120.200 0.048 0.000 2.208 55 E HA -0.121 4.230 4.350 0.000 0.000 0.193 55 E C 1.967 178.589 176.600 0.037 0.000 0.988 55 E CA 0.788 57.215 56.400 0.045 0.000 0.828 55 E CB -0.044 29.700 29.700 0.073 0.000 0.763 55 E HN 0.517 nan 8.360 nan 0.000 0.478 56 L N 0.775 122.023 121.223 0.041 0.000 2.141 56 L HA -0.208 4.132 4.340 0.000 0.000 0.209 56 L C 2.388 179.283 176.870 0.041 0.000 1.094 56 L CA 1.138 56.005 54.840 0.045 0.000 0.763 56 L CB -0.265 41.815 42.059 0.035 0.000 0.908 56 L HN 0.143 nan 8.230 nan 0.000 0.437 57 Q N -0.370 119.448 119.800 0.030 0.000 2.123 57 Q HA -0.171 4.169 4.340 0.000 0.000 0.199 57 Q C 1.495 177.511 176.000 0.025 0.000 0.966 57 Q CA 1.243 57.060 55.803 0.024 0.000 0.845 57 Q CB -0.016 28.733 28.738 0.017 0.000 0.907 57 Q HN 0.422 nan 8.270 nan 0.000 0.439 58 D N -0.306 120.109 120.400 0.024 0.000 2.312 58 D HA -0.053 4.587 4.640 0.000 0.000 0.211 58 D C 0.944 177.256 176.300 0.020 0.000 0.964 58 D CA 0.570 54.580 54.000 0.017 0.000 0.877 58 D CB 0.027 40.834 40.800 0.011 0.000 0.924 58 D HN 0.240 nan 8.370 nan 0.000 0.515 59 C N 0.639 119.964 119.300 0.041 0.000 2.673 59 C HA 0.515 4.976 4.460 0.000 0.000 0.274 59 C C 0.967 176.028 174.990 0.118 0.000 1.276 59 C CA -0.402 58.665 59.018 0.081 0.000 1.701 59 C CB -1.545 26.278 27.740 0.139 0.000 1.836 59 C HN 0.404 nan 8.230 nan 0.000 0.596 60 A N 0.959 123.819 122.820 0.068 0.000 1.938 60 A HA -0.185 4.136 4.320 0.000 0.000 0.256 60 A C -0.204 177.414 177.584 0.056 0.000 1.315 60 A CA 0.797 52.866 52.037 0.054 0.000 0.744 60 A CB -1.649 17.379 19.000 0.047 0.000 1.186 60 A HN 0.719 nan 8.150 nan 0.000 0.294 61 L N 2.671 123.917 121.223 0.038 0.000 2.408 61 L HA 0.346 4.687 4.340 0.000 0.000 0.257 61 L C -1.500 175.368 176.870 -0.003 0.000 1.053 61 L CA -1.734 53.111 54.840 0.009 0.000 0.922 61 L CB 1.484 43.538 42.059 -0.009 0.000 1.261 61 L HN 0.273 nan 8.230 nan 0.000 0.458 62 P HA -0.069 nan 4.420 nan 0.000 0.223 62 P C 1.603 178.899 177.300 -0.007 0.000 1.151 62 P CA 0.840 63.939 63.100 -0.002 0.000 0.787 62 P CB 0.403 32.104 31.700 0.002 0.000 0.788 63 L N -1.158 120.057 121.223 -0.014 0.000 2.191 63 L HA -0.068 4.272 4.340 0.000 0.000 0.212 63 L C 1.245 178.104 176.870 -0.019 0.000 1.103 63 L CA 0.505 55.338 54.840 -0.013 0.000 0.769 63 L CB -0.714 41.337 42.059 -0.013 0.000 0.908 63 L HN -0.040 nan 8.230 nan 0.000 0.438 64 L N 1.394 122.605 121.223 -0.021 0.000 2.451 64 L HA -0.012 4.328 4.340 0.000 0.000 0.272 64 L C 1.350 178.208 176.870 -0.020 0.000 1.258 64 L CA 0.077 54.903 54.840 -0.024 0.000 1.132 64 L CB -0.195 41.852 42.059 -0.020 0.000 1.361 64 L HN 0.215 nan 8.230 nan 0.000 0.438 65 K N 0.654 121.039 120.400 -0.024 0.000 2.360 65 K HA -0.109 4.212 4.320 0.000 0.000 0.201 65 K C 0.125 176.713 176.600 -0.021 0.000 1.046 65 K CA 0.880 57.155 56.287 -0.020 0.000 0.940 65 K CB 0.016 32.503 32.500 -0.022 0.000 0.748 65 K HN 0.488 nan 8.250 nan 0.000 0.465 66 D N -1.433 118.951 120.400 -0.026 0.000 2.722 66 D HA 0.119 4.760 4.640 0.000 0.000 0.231 66 D C -1.925 174.357 176.300 -0.030 0.000 1.218 66 D CA -0.457 53.527 54.000 -0.026 0.000 0.753 66 D CB 1.891 42.673 40.800 -0.029 0.000 1.471 66 D HN -0.261 nan 8.370 nan 0.000 0.455 67 V N 2.863 122.762 119.914 -0.026 0.000 2.419 67 V HA 0.505 4.626 4.120 0.000 0.000 0.287 67 V C -0.165 175.912 176.094 -0.028 0.000 1.017 67 V CA -0.636 61.648 62.300 -0.027 0.000 0.844 67 V CB 1.034 32.847 31.823 -0.017 0.000 1.011 67 V HN 0.407 nan 8.190 nan 0.000 0.429 68 I N 4.195 124.741 120.570 -0.040 0.000 2.312 68 I HA 0.694 4.864 4.170 0.000 0.000 0.290 68 I C 0.639 176.728 176.117 -0.048 0.000 1.008 68 I CA -0.055 61.218 61.300 -0.045 0.000 1.226 68 I CB 1.640 39.606 38.000 -0.057 0.000 1.371 68 I HN 0.667 nan 8.210 nan 0.000 0.468 69 A N 4.566 127.363 122.820 -0.037 0.000 2.276 69 A HA 0.836 5.156 4.320 0.000 0.000 0.316 69 A C -0.069 177.491 177.584 -0.040 0.000 1.229 69 A CA -0.349 51.667 52.037 -0.036 0.000 0.851 69 A CB 1.063 20.051 19.000 -0.020 0.000 1.165 69 A HN 0.623 nan 8.150 nan 0.000 0.513 70 T N -0.010 114.514 114.554 -0.049 0.000 2.843 70 T HA 0.511 4.861 4.350 0.000 0.000 0.302 70 T C -0.784 173.895 174.700 -0.035 0.000 1.232 70 T CA 0.031 62.105 62.100 -0.044 0.000 1.009 70 T CB 1.516 70.350 68.868 -0.058 0.000 1.254 70 T HN 0.634 nan 8.240 nan 0.000 0.504 71 D N 0.590 120.977 120.400 -0.022 0.000 2.469 71 D HA 0.202 4.843 4.640 0.000 0.000 0.213 71 D C -0.093 176.207 176.300 0.000 0.000 1.135 71 D CA -0.151 53.844 54.000 -0.007 0.000 0.834 71 D CB 0.111 40.910 40.800 -0.001 0.000 1.009 71 D HN 0.458 nan 8.370 nan 0.000 0.507 72 K N 0.781 121.172 120.400 -0.014 0.000 2.172 72 K HA 0.394 4.714 4.320 0.000 0.000 0.276 72 K C 0.132 176.722 176.600 -0.016 0.000 1.013 72 K CA -0.387 55.890 56.287 -0.017 0.000 0.913 72 K CB 1.310 33.787 32.500 -0.039 0.000 1.055 72 K HN -0.058 nan 8.250 nan 0.000 0.461 73 E N 1.020 121.225 120.200 0.009 0.000 2.501 73 E HA -0.005 4.346 4.350 0.000 0.000 0.201 73 E C -0.031 176.439 176.600 -0.216 0.000 1.016 73 E CA -0.017 56.433 56.400 0.083 0.000 0.920 73 E CB 0.290 30.234 29.700 0.407 0.000 1.023 73 E HN 0.502 nan 8.360 nan 0.000 0.474 74 E N 0.579 120.562 120.200 -0.362 0.000 2.482 74 E HA 0.020 4.370 4.350 0.000 0.000 0.196 74 E C 1.290 177.639 176.600 -0.418 0.000 1.047 74 E CA 0.551 56.507 56.400 -0.740 0.000 0.869 74 E CB 0.030 29.530 29.700 -0.333 0.000 0.836 74 E HN 0.374 nan 8.360 nan 0.000 0.520 75 I N -0.034 120.401 120.570 -0.226 0.000 2.681 75 I HA 0.069 4.240 4.170 0.000 0.000 0.247 75 I C 2.126 178.159 176.117 -0.141 0.000 1.091 75 I CA 0.743 61.958 61.300 -0.142 0.000 1.442 75 I CB -0.632 37.310 38.000 -0.097 0.000 1.219 75 I HN 0.103 nan 8.210 nan 0.000 0.451 76 A N 0.563 123.290 122.820 -0.154 0.000 2.019 76 A HA -0.130 4.190 4.320 0.000 0.000 0.219 76 A C 1.864 179.189 177.584 -0.432 0.000 1.164 76 A CA 1.574 53.436 52.037 -0.292 0.000 0.644 76 A CB -0.656 18.116 19.000 -0.381 0.000 0.805 76 A HN 0.401 nan 8.150 nan 0.000 0.449 77 F N -0.724 119.167 119.950 -0.099 0.000 2.731 77 F HA 0.242 4.770 4.527 0.000 0.000 0.298 77 F C 1.010 176.830 175.800 0.032 0.000 1.106 77 F CA -0.092 57.902 58.000 -0.011 0.000 1.329 77 F CB 0.343 39.387 39.000 0.073 0.000 1.100 77 F HN -0.099 nan 8.300 nan 0.000 0.592 78 K N 1.898 122.353 120.400 0.091 0.000 2.472 78 K HA -0.090 4.230 4.320 0.000 0.000 0.280 78 K C -0.091 176.550 176.600 0.069 0.000 1.028 78 K CA 0.572 56.916 56.287 0.095 0.000 1.045 78 K CB 0.088 32.584 32.500 -0.006 0.000 0.902 78 K HN 0.190 nan 8.250 nan 0.000 0.478 79 D N 1.722 122.180 120.400 0.096 0.000 2.882 79 D HA -0.237 4.403 4.640 0.000 0.000 0.229 79 D C 0.019 176.340 176.300 0.034 0.000 1.167 79 D CA 0.819 54.854 54.000 0.057 0.000 0.759 79 D CB -1.296 39.523 40.800 0.032 0.000 1.088 79 D HN 0.462 nan 8.370 nan 0.000 0.425 80 L N 0.354 121.605 121.223 0.048 0.000 2.467 80 L HA 0.076 4.417 4.340 0.000 0.000 0.270 80 L C 1.711 178.592 176.870 0.019 0.000 1.205 80 L CA 0.300 55.150 54.840 0.016 0.000 0.828 80 L CB 0.448 42.524 42.059 0.028 0.000 1.101 80 L HN -0.127 nan 8.230 nan 0.000 0.479 81 D N 0.349 120.744 120.400 -0.008 0.000 2.470 81 D HA 0.150 4.790 4.640 0.000 0.000 0.238 81 D C -0.274 176.057 176.300 0.051 0.000 1.054 81 D CA 0.811 54.828 54.000 0.028 0.000 0.896 81 D CB 1.364 42.169 40.800 0.009 0.000 1.118 81 D HN 0.189 nan 8.370 nan 0.000 0.497 82 V N 0.823 120.719 119.914 -0.030 0.000 2.808 82 V HA 0.657 4.777 4.120 0.000 0.000 0.308 82 V C -0.952 175.129 176.094 -0.022 0.000 1.099 82 V CA -1.035 61.257 62.300 -0.014 0.000 0.920 82 V CB 2.057 33.811 31.823 -0.114 0.000 1.014 82 V HN 0.107 nan 8.190 nan 0.000 0.425 83 A N 5.182 128.011 122.820 0.015 0.000 2.343 83 A HA 0.925 5.245 4.320 0.000 0.000 0.308 83 A C -0.966 176.639 177.584 0.034 0.000 1.092 83 A CA -0.450 51.596 52.037 0.016 0.000 0.751 83 A CB 0.959 20.010 19.000 0.086 0.000 1.203 83 A HN 0.780 nan 8.150 nan 0.000 0.452 84 I N 3.442 124.018 120.570 0.010 0.000 2.390 84 I HA 0.235 4.405 4.170 0.000 0.000 0.283 84 I C -0.723 175.418 176.117 0.040 0.000 1.016 84 I CA -0.174 61.138 61.300 0.020 0.000 1.151 84 I CB 1.405 39.404 38.000 -0.003 0.000 1.293 84 I HN 0.503 nan 8.210 nan 0.000 0.458 85 L N 7.208 128.493 121.223 0.104 0.000 2.397 85 L HA 0.253 4.593 4.340 0.000 0.000 0.263 85 L C 1.001 177.979 176.870 0.180 0.000 1.136 85 L CA -0.258 54.666 54.840 0.140 0.000 1.019 85 L CB 0.553 42.737 42.059 0.209 0.000 1.352 85 L HN 0.517 nan 8.230 nan 0.000 0.420 86 V N 0.659 120.635 119.914 0.102 0.000 2.599 86 V HA 0.016 4.136 4.120 0.000 0.000 0.245 86 V C 1.693 177.865 176.094 0.131 0.000 1.046 86 V CA 0.703 63.070 62.300 0.111 0.000 1.065 86 V CB -0.486 31.372 31.823 0.059 0.000 0.703 86 V HN 0.792 nan 8.190 nan 0.000 0.464 87 G N 1.475 110.316 108.800 0.068 0.000 2.150 87 G HA2 0.351 4.311 3.960 0.000 0.000 0.250 87 G HA3 0.351 4.311 3.960 0.000 0.000 0.250 87 G C 0.040 174.991 174.900 0.085 0.000 1.179 87 G CA 1.138 46.264 45.100 0.045 0.000 0.934 87 G HN 0.810 nan 8.290 nan 0.000 0.453 88 S N 1.832 117.599 115.700 0.111 0.000 2.648 88 S HA 0.243 4.713 4.470 0.000 0.000 0.266 88 S C -0.574 174.089 174.600 0.106 0.000 1.046 88 S CA -1.043 57.248 58.200 0.152 0.000 0.913 88 S CB 0.455 63.837 63.200 0.303 0.000 1.179 88 S HN 0.646 nan 8.310 nan 0.000 0.476 89 M N 2.443 122.103 119.600 0.099 0.000 2.200 89 M HA 0.367 4.847 4.480 0.000 0.000 0.355 89 M C -2.384 173.949 176.300 0.055 0.000 1.283 89 M CA -1.463 53.874 55.300 0.063 0.000 1.124 89 M CB 0.680 33.308 32.600 0.046 0.000 1.625 89 M HN 0.495 nan 8.290 nan 0.000 0.463 90 P HA 0.344 nan 4.420 nan 0.000 0.287 90 P C -1.284 176.028 177.300 0.020 0.000 1.270 90 P CA -0.709 62.412 63.100 0.035 0.000 0.844 90 P CB 0.837 32.557 31.700 0.032 0.000 1.068 91 R N 2.049 122.558 120.500 0.015 0.000 2.590 91 R HA 0.239 4.579 4.340 0.000 0.000 0.274 91 R C 0.345 176.645 176.300 0.000 0.000 1.061 91 R CA 0.276 56.376 56.100 0.001 0.000 1.081 91 R CB 0.177 30.473 30.300 -0.007 0.000 0.984 91 R HN 0.549 nan 8.270 nan 0.000 0.448 92 R N 1.242 121.739 120.500 -0.005 0.000 2.837 92 R HA 0.450 4.790 4.340 0.000 0.000 0.271 92 R C -1.060 175.235 176.300 -0.009 0.000 0.993 92 R CA -1.079 55.018 56.100 -0.004 0.000 0.931 92 R CB 0.883 31.182 30.300 -0.002 0.000 1.206 92 R HN 0.458 nan 8.270 nan 0.000 0.474 93 D N 0.243 120.638 120.400 -0.008 0.000 2.472 93 D HA 0.298 4.938 4.640 0.000 0.000 0.237 93 D C 0.702 176.995 176.300 -0.012 0.000 1.141 93 D CA 2.297 56.290 54.000 -0.012 0.000 0.875 93 D CB 0.579 41.373 40.800 -0.010 0.000 1.192 93 D HN 0.831 nan 8.370 nan 0.000 0.450 94 G N 2.404 111.195 108.800 -0.016 0.000 2.255 94 G HA2 -0.197 3.763 3.960 0.000 0.000 0.239 94 G HA3 -0.197 3.763 3.960 0.000 0.000 0.239 94 G C 0.513 175.400 174.900 -0.021 0.000 1.083 94 G CA 0.460 45.550 45.100 -0.017 0.000 0.826 94 G HN 0.463 nan 8.290 nan 0.000 0.493 95 M N -2.459 117.126 119.600 -0.024 0.000 2.292 95 M HA 0.561 5.042 4.480 0.000 0.000 0.286 95 M C 0.571 176.849 176.300 -0.036 0.000 1.002 95 M CA 0.483 55.764 55.300 -0.031 0.000 1.029 95 M CB 0.264 32.847 32.600 -0.028 0.000 1.537 95 M HN 0.035 nan 8.290 nan 0.000 0.543 96 E N 0.426 120.608 120.200 -0.030 0.000 3.646 96 E HA 0.387 4.737 4.350 0.000 0.000 0.211 96 E C 0.494 177.078 176.600 -0.027 0.000 1.034 96 E CA -0.039 56.342 56.400 -0.031 0.000 1.341 96 E CB 0.755 30.438 29.700 -0.028 0.000 1.202 96 E HN 0.507 nan 8.360 nan 0.000 0.447 97 R N 0.131 120.614 120.500 -0.028 0.000 4.379 97 R HA 0.237 4.577 4.340 0.000 0.000 0.112 97 R C -0.707 175.576 176.300 -0.028 0.000 0.659 97 R CA 0.210 56.295 56.100 -0.024 0.000 1.167 97 R CB 0.823 31.111 30.300 -0.020 0.000 1.572 97 R HN -0.158 nan 8.270 nan 0.000 0.426 98 K N 1.284 121.665 120.400 -0.031 0.000 2.569 98 K HA 0.195 4.515 4.320 0.000 0.000 0.259 98 K C -2.034 174.541 176.600 -0.042 0.000 0.932 98 K CA -0.554 55.712 56.287 -0.036 0.000 0.833 98 K CB 2.164 34.645 32.500 -0.032 0.000 1.340 98 K HN 0.138 nan 8.250 nan 0.000 0.429 99 D N 2.910 123.279 120.400 -0.052 0.000 2.795 99 D HA 0.214 4.854 4.640 0.000 0.000 0.335 99 D C 0.170 176.426 176.300 -0.074 0.000 1.262 99 D CA -0.290 53.673 54.000 -0.060 0.000 0.885 99 D CB 0.293 41.054 40.800 -0.066 0.000 1.047 99 D HN 0.272 nan 8.370 nan 0.000 0.500 100 L N 0.846 122.022 121.223 -0.078 0.000 3.096 100 L HA 0.270 4.611 4.340 0.000 0.000 0.247 100 L C 0.329 177.118 176.870 -0.135 0.000 1.321 100 L CA -0.491 54.285 54.840 -0.107 0.000 1.044 100 L CB 0.591 42.592 42.059 -0.098 0.000 1.434 100 L HN 0.208 nan 8.230 nan 0.000 0.533 101 L N 1.102 122.261 121.223 -0.106 0.000 2.652 101 L HA -0.067 4.273 4.340 0.000 0.000 0.284 101 L C 1.051 177.833 176.870 -0.147 0.000 1.204 101 L CA 0.586 55.368 54.840 -0.097 0.000 1.105 101 L CB -0.034 41.986 42.059 -0.063 0.000 1.393 101 L HN 0.332 nan 8.230 nan 0.000 0.452 102 K N 2.321 122.574 120.400 -0.244 0.000 2.355 102 K HA 0.215 4.535 4.320 0.000 0.000 0.198 102 K C 1.876 178.248 176.600 -0.379 0.000 1.039 102 K CA 0.631 56.641 56.287 -0.462 0.000 1.075 102 K CB 0.483 32.462 32.500 -0.868 0.000 0.870 102 K HN 0.752 nan 8.250 nan 0.000 0.540 103 A N 1.485 124.200 122.820 -0.175 0.000 1.940 103 A HA -0.217 4.104 4.320 0.000 0.000 0.219 103 A C 1.639 179.251 177.584 0.047 0.000 1.176 103 A CA 1.813 53.832 52.037 -0.031 0.000 0.631 103 A CB -0.340 18.655 19.000 -0.007 0.000 0.814 103 A HN 0.215 nan 8.150 nan 0.000 0.446 104 N N -0.685 118.038 118.700 0.037 0.000 2.290 104 N HA -0.042 4.698 4.740 0.000 0.000 0.179 104 N C 1.612 177.254 175.510 0.220 0.000 1.016 104 N CA 1.099 54.234 53.050 0.141 0.000 0.871 104 N CB -0.548 37.993 38.487 0.090 0.000 0.987 104 N HN 0.195 nan 8.380 nan 0.000 0.431 105 V N 1.730 121.713 119.914 0.115 0.000 2.392 105 V HA -0.203 3.918 4.120 0.000 0.000 0.249 105 V C 2.131 178.393 176.094 0.280 0.000 1.059 105 V CA 1.592 63.995 62.300 0.173 0.000 1.051 105 V CB -0.242 31.633 31.823 0.087 0.000 0.658 105 V HN 0.256 nan 8.190 nan 0.000 0.455 106 K N -0.584 119.981 120.400 0.276 0.000 2.209 106 K HA -0.112 4.208 4.320 0.000 0.000 0.204 106 K C 1.868 178.583 176.600 0.192 0.000 1.048 106 K CA 1.640 58.067 56.287 0.232 0.000 0.940 106 K CB -0.275 32.349 32.500 0.207 0.000 0.729 106 K HN 0.506 nan 8.250 nan 0.000 0.451 107 I N -0.296 120.406 120.570 0.221 0.000 2.439 107 I HA -0.205 3.965 4.170 0.000 0.000 0.251 107 I C 1.698 177.807 176.117 -0.013 0.000 1.139 107 I CA 1.028 62.377 61.300 0.080 0.000 1.438 107 I CB -0.133 37.876 38.000 0.015 0.000 1.085 107 I HN 0.018 nan 8.210 nan 0.000 0.427 108 F N 0.860 120.861 119.950 0.085 0.000 2.187 108 F HA -0.101 4.426 4.527 0.001 0.000 0.295 108 F C 2.567 178.406 175.800 0.065 0.000 1.091 108 F CA 0.868 58.919 58.000 0.086 0.000 1.308 108 F CB -0.371 38.684 39.000 0.091 0.000 1.030 108 F HN -0.126 nan 8.300 nan 0.000 0.487 109 K N 0.447 120.996 120.400 0.248 0.000 2.020 109 K HA -0.227 4.094 4.320 0.000 0.000 0.212 109 K C 2.077 178.716 176.600 0.065 0.000 1.050 109 K CA 2.287 58.660 56.287 0.144 0.000 0.929 109 K CB -0.687 31.897 32.500 0.140 0.000 0.714 109 K HN 0.286 nan 8.250 nan 0.000 0.443 110 C N 1.177 120.502 119.300 0.042 0.000 2.429 110 C HA -0.067 4.393 4.460 0.000 0.000 0.277 110 C C 2.645 177.574 174.990 -0.102 0.000 1.262 110 C CA 0.836 59.844 59.018 -0.017 0.000 1.733 110 C CB -0.860 26.878 27.740 -0.003 0.000 2.010 110 C HN 0.597 nan 8.230 nan 0.000 0.483 111 Q N 0.206 119.924 119.800 -0.136 0.000 2.224 111 Q HA -0.044 4.297 4.340 0.000 0.000 0.203 111 Q C 2.412 178.257 176.000 -0.259 0.000 0.970 111 Q CA 1.459 57.075 55.803 -0.312 0.000 0.865 111 Q CB -0.329 28.274 28.738 -0.226 0.000 0.922 111 Q HN 0.813 nan 8.270 nan 0.000 0.445 112 G N 0.852 109.627 108.800 -0.041 0.000 2.394 112 G HA2 -0.178 3.783 3.960 0.000 0.000 0.215 112 G HA3 -0.178 3.783 3.960 0.000 0.000 0.215 112 G C 1.499 176.394 174.900 -0.007 0.000 1.165 112 G CA 0.705 45.836 45.100 0.051 0.000 0.784 112 G HN 0.398 nan 8.290 nan 0.000 0.535 113 A N 1.204 123.994 122.820 -0.050 0.000 1.933 113 A HA 0.279 4.600 4.320 0.000 0.000 0.218 113 A C 2.785 180.308 177.584 -0.102 0.000 1.175 113 A CA 2.151 54.152 52.037 -0.061 0.000 0.628 113 A CB -0.709 18.259 19.000 -0.054 0.000 0.814 113 A HN 0.731 nan 8.150 nan 0.000 0.444 114 A N -0.423 122.299 122.820 -0.163 0.000 1.902 114 A HA -0.037 4.283 4.320 0.000 0.000 0.217 114 A C 2.159 179.719 177.584 -0.040 0.000 1.181 114 A CA 1.495 53.452 52.037 -0.133 0.000 0.623 114 A CB -0.552 18.128 19.000 -0.534 0.000 0.818 114 A HN 0.461 nan 8.150 nan 0.000 0.443 115 L N -0.816 120.323 121.223 -0.140 0.000 2.093 115 L HA -0.187 4.154 4.340 0.000 0.000 0.208 115 L C 2.319 179.243 176.870 0.090 0.000 1.085 115 L CA 1.700 56.590 54.840 0.083 0.000 0.755 115 L CB -0.378 41.771 42.059 0.151 0.000 0.904 115 L HN 0.406 nan 8.230 nan 0.000 0.435 116 D N -0.183 120.235 120.400 0.031 0.000 2.084 116 D HA -0.193 4.447 4.640 0.000 0.000 0.194 116 D C 2.218 178.474 176.300 -0.074 0.000 0.990 116 D CA 1.315 55.318 54.000 0.006 0.000 0.826 116 D CB 0.177 40.974 40.800 -0.004 0.000 0.971 116 D HN 0.060 nan 8.370 nan 0.000 0.453 117 K N -1.190 119.082 120.400 -0.213 0.000 2.002 117 K HA -0.147 4.173 4.320 0.000 0.000 0.209 117 K C 1.806 178.151 176.600 -0.424 0.000 1.048 117 K CA 1.318 57.309 56.287 -0.494 0.000 0.930 117 K CB -0.090 31.737 32.500 -1.121 0.000 0.714 117 K HN 0.342 nan 8.250 nan 0.000 0.438 118 Y N -0.662 119.669 120.300 0.051 0.000 2.558 118 Y HA 0.314 4.864 4.550 0.000 0.000 0.273 118 Y C 0.819 176.774 175.900 0.092 0.000 1.100 118 Y CA -0.398 57.750 58.100 0.079 0.000 1.276 118 Y CB 0.088 38.619 38.460 0.118 0.000 1.196 118 Y HN -0.090 nan 8.280 nan 0.000 0.527 119 A N 1.172 124.152 122.820 0.266 0.000 2.304 119 A HA 0.325 4.646 4.320 0.000 0.000 0.271 119 A C 0.003 177.655 177.584 0.114 0.000 1.091 119 A CA -0.672 51.479 52.037 0.189 0.000 0.812 119 A CB 0.183 19.309 19.000 0.209 0.000 1.056 119 A HN 0.253 nan 8.150 nan 0.000 0.489 120 K N 0.452 120.902 120.400 0.083 0.000 2.451 120 K HA 0.035 4.356 4.320 0.000 0.000 0.280 120 K C 0.511 177.141 176.600 0.050 0.000 1.020 120 K CA 0.211 56.531 56.287 0.056 0.000 1.008 120 K CB 0.494 33.018 32.500 0.040 0.000 0.917 120 K HN 0.601 nan 8.250 nan 0.000 0.478 121 K N 0.715 121.140 120.400 0.042 0.000 2.520 121 K HA -0.127 4.193 4.320 0.000 0.000 0.197 121 K C 1.345 177.963 176.600 0.031 0.000 1.043 121 K CA 1.280 57.591 56.287 0.041 0.000 0.944 121 K CB 0.055 32.576 32.500 0.035 0.000 0.770 121 K HN 0.589 nan 8.250 nan 0.000 0.480 122 S N -0.958 114.756 115.700 0.023 0.000 2.535 122 S HA 0.078 4.549 4.470 0.000 0.000 0.214 122 S C 0.689 175.300 174.600 0.019 0.000 0.980 122 S CA -0.614 57.594 58.200 0.013 0.000 0.907 122 S CB 0.045 63.246 63.200 0.001 0.000 0.790 122 S HN 0.028 nan 8.310 nan 0.000 0.510 123 V N 3.148 123.074 119.914 0.021 0.000 2.790 123 V HA 0.071 4.192 4.120 0.000 0.000 0.304 123 V C -0.405 175.675 176.094 -0.024 0.000 1.142 123 V CA 0.503 62.813 62.300 0.016 0.000 1.282 123 V CB 0.150 31.983 31.823 0.017 0.000 0.877 123 V HN 0.375 nan 8.190 nan 0.000 0.504 124 K N 6.427 126.845 120.400 0.030 0.000 2.389 124 K HA 0.405 4.726 4.320 0.000 0.000 0.261 124 K C -0.886 175.712 176.600 -0.004 0.000 1.014 124 K CA -0.453 55.857 56.287 0.039 0.000 0.920 124 K CB 1.543 34.163 32.500 0.200 0.000 1.149 124 K HN 0.506 nan 8.250 nan 0.000 0.444 125 V N 4.973 124.779 119.914 -0.180 0.000 2.432 125 V HA 0.274 4.394 4.120 0.000 0.000 0.271 125 V C 0.163 176.282 176.094 0.041 0.000 1.046 125 V CA -0.676 61.540 62.300 -0.141 0.000 0.945 125 V CB 0.554 32.076 31.823 -0.502 0.000 0.992 125 V HN 0.476 nan 8.190 nan 0.000 0.471 126 I N 5.846 126.461 120.570 0.074 0.000 2.382 126 I HA 0.368 4.538 4.170 0.000 0.000 0.285 126 I C -0.182 175.973 176.117 0.062 0.000 1.007 126 I CA -0.138 61.173 61.300 0.018 0.000 1.142 126 I CB 1.769 39.691 38.000 -0.131 0.000 1.289 126 I HN 0.279 nan 8.210 nan 0.000 0.453 127 V N 7.073 127.049 119.914 0.103 0.000 2.394 127 V HA 0.332 4.452 4.120 0.000 0.000 0.282 127 V C 0.613 176.741 176.094 0.057 0.000 1.031 127 V CA -0.314 62.092 62.300 0.176 0.000 0.881 127 V CB 1.508 33.467 31.823 0.226 0.000 0.982 127 V HN 0.621 nan 8.190 nan 0.000 0.451 128 V N 3.044 123.013 119.914 0.091 0.000 3.090 128 V HA 0.282 4.402 4.120 0.000 0.000 0.237 128 V C 1.540 177.662 176.094 0.046 0.000 1.209 128 V CA 0.694 63.004 62.300 0.015 0.000 1.209 128 V CB -0.001 31.825 31.823 0.004 0.000 0.971 128 V HN 0.917 nan 8.190 nan 0.000 0.477 129 G N 2.418 111.325 108.800 0.179 0.000 2.225 129 G HA2 0.032 3.992 3.960 0.000 0.000 0.245 129 G HA3 0.032 3.992 3.960 0.000 0.000 0.245 129 G C -0.182 174.702 174.900 -0.026 0.000 1.249 129 G CA 0.188 45.407 45.100 0.199 0.000 0.919 129 G HN 0.281 nan 8.290 nan 0.000 0.486 130 N N 2.340 121.042 118.700 0.005 0.000 2.530 130 N HA 0.327 5.067 4.740 0.000 0.000 0.277 130 N C -2.421 173.044 175.510 -0.074 0.000 1.168 130 N CA -1.644 51.396 53.050 -0.017 0.000 0.979 130 N CB 1.429 39.951 38.487 0.058 0.000 1.141 130 N HN 0.191 nan 8.380 nan 0.000 0.459 131 P HA 0.102 nan 4.420 nan 0.000 0.276 131 P C 0.055 177.288 177.300 -0.113 0.000 1.264 131 P CA -0.122 62.933 63.100 -0.075 0.000 0.769 131 P CB 0.496 32.140 31.700 -0.094 0.000 0.840 132 A N 5.050 127.854 122.820 -0.026 0.000 1.869 132 A HA -0.326 3.994 4.320 0.000 0.000 0.218 132 A C 1.857 179.384 177.584 -0.095 0.000 1.203 132 A CA 2.493 54.483 52.037 -0.079 0.000 0.638 132 A CB -1.584 17.352 19.000 -0.107 0.000 0.831 132 A HN 0.479 nan 8.150 nan 0.000 0.450 133 N N -0.511 118.157 118.700 -0.054 0.000 2.006 133 N HA -0.112 4.628 4.740 0.000 0.000 0.196 133 N C 1.730 177.188 175.510 -0.085 0.000 1.057 133 N CA 2.259 55.279 53.050 -0.050 0.000 0.853 133 N CB -1.030 37.432 38.487 -0.041 0.000 1.051 133 N HN 0.465 nan 8.380 nan 0.000 0.423 134 T N 1.150 115.632 114.554 -0.120 0.000 2.803 134 T HA -0.067 4.284 4.350 0.000 0.000 0.269 134 T C 1.390 175.979 174.700 -0.184 0.000 1.052 134 T CA 0.968 62.973 62.100 -0.159 0.000 1.136 134 T CB -0.346 68.414 68.868 -0.181 0.000 0.864 134 T HN 0.244 nan 8.240 nan 0.000 0.467 135 N N 0.741 119.271 118.700 -0.283 0.000 2.120 135 N HA -0.082 4.659 4.740 0.000 0.000 0.188 135 N C 2.121 177.496 175.510 -0.226 0.000 1.024 135 N CA 0.767 53.534 53.050 -0.471 0.000 0.852 135 N CB -0.941 36.774 38.487 -1.287 0.000 1.003 135 N HN 0.384 nan 8.380 nan 0.000 0.424 136 C N 0.561 119.786 119.300 -0.124 0.000 2.425 136 C HA 0.021 4.482 4.460 0.000 0.000 0.277 136 C C 2.653 177.632 174.990 -0.019 0.000 1.280 136 C CA 0.203 59.237 59.018 0.027 0.000 1.744 136 C CB -1.205 26.589 27.740 0.090 0.000 1.989 136 C HN 0.337 nan 8.230 nan 0.000 0.491 137 L N 0.836 122.046 121.223 -0.022 0.000 2.027 137 L HA -0.060 4.280 4.340 0.000 0.000 0.206 137 L C 2.722 179.637 176.870 0.075 0.000 1.074 137 L CA 2.608 57.455 54.840 0.012 0.000 0.745 137 L CB -0.931 41.132 42.059 0.007 0.000 0.898 137 L HN 0.326 nan 8.230 nan 0.000 0.433 138 T N -0.416 114.207 114.554 0.115 0.000 2.759 138 T HA -0.192 4.158 4.350 0.000 0.000 0.269 138 T C 1.856 176.627 174.700 0.119 0.000 1.042 138 T CA 1.258 63.498 62.100 0.234 0.000 1.140 138 T CB -0.521 68.503 68.868 0.260 0.000 0.864 138 T HN 0.482 nan 8.240 nan 0.000 0.455 139 A N 1.670 124.532 122.820 0.069 0.000 1.897 139 A HA -0.030 4.291 4.320 0.000 0.000 0.215 139 A C 2.613 180.034 177.584 -0.273 0.000 1.181 139 A CA 1.864 53.924 52.037 0.038 0.000 0.620 139 A CB -0.918 18.237 19.000 0.259 0.000 0.821 139 A HN 0.551 nan 8.150 nan 0.000 0.443 140 S N -0.269 115.032 115.700 -0.666 0.000 2.383 140 S HA -0.194 4.276 4.470 0.000 0.000 0.227 140 S C 1.942 176.348 174.600 -0.323 0.000 1.026 140 S CA 1.754 59.356 58.200 -0.997 0.000 0.981 140 S CB -0.334 62.171 63.200 -1.159 0.000 0.818 140 S HN 0.490 nan 8.310 nan 0.000 0.472 141 K N 0.865 121.169 120.400 -0.159 0.000 2.103 141 K HA 0.060 4.380 4.320 0.000 0.000 0.207 141 K C 1.903 178.464 176.600 -0.065 0.000 1.048 141 K CA 1.547 57.793 56.287 -0.069 0.000 0.930 141 K CB -0.247 32.244 32.500 -0.015 0.000 0.716 141 K HN 0.402 nan 8.250 nan 0.000 0.444 142 S N -0.560 115.109 115.700 -0.052 0.000 2.593 142 S HA 0.140 4.611 4.470 0.000 0.000 0.217 142 S C 0.243 174.841 174.600 -0.003 0.000 0.966 142 S CA 0.318 58.502 58.200 -0.027 0.000 0.914 142 S CB 0.817 64.014 63.200 -0.005 0.000 0.776 142 S HN 0.317 nan 8.310 nan 0.000 0.523 143 A N 2.062 124.888 122.820 0.011 0.000 3.248 143 A HA 0.510 4.830 4.320 0.000 0.000 0.315 143 A C -1.822 175.820 177.584 0.097 0.000 0.974 143 A CA -1.204 50.886 52.037 0.088 0.000 0.939 143 A CB 0.339 19.483 19.000 0.239 0.000 1.061 143 A HN 0.101 nan 8.150 nan 0.000 0.481 144 P HA -0.211 nan 4.420 nan 0.000 0.215 144 P C 1.758 179.098 177.300 0.066 0.000 1.153 144 P CA 2.183 65.311 63.100 0.047 0.000 0.853 144 P CB 0.011 31.722 31.700 0.017 0.000 0.788 145 S N -1.222 114.514 115.700 0.060 0.000 2.447 145 S HA -0.060 4.410 4.470 0.000 0.000 0.233 145 S C 0.931 175.584 174.600 0.089 0.000 1.006 145 S CA 0.384 58.618 58.200 0.058 0.000 0.957 145 S CB -1.257 61.964 63.200 0.034 0.000 0.773 145 S HN 0.025 nan 8.310 nan 0.000 0.507 146 I N 3.349 124.007 120.570 0.146 0.000 2.325 146 I HA 0.347 4.517 4.170 0.000 0.000 0.291 146 I C -2.453 173.807 176.117 0.238 0.000 1.019 146 I CA -2.706 58.707 61.300 0.189 0.000 1.302 146 I CB 1.109 39.252 38.000 0.239 0.000 1.401 146 I HN -0.050 nan 8.210 nan 0.000 0.485 147 P HA -0.039 nan 4.420 nan 0.000 0.258 147 P C 0.402 177.875 177.300 0.288 0.000 1.187 147 P CA -0.133 63.069 63.100 0.170 0.000 0.767 147 P CB 0.296 32.054 31.700 0.097 0.000 0.770 148 K N 4.477 125.049 120.400 0.286 0.000 2.293 148 K HA -0.252 4.068 4.320 0.000 0.000 0.204 148 K C 1.347 178.217 176.600 0.450 0.000 1.045 148 K CA 1.879 58.386 56.287 0.368 0.000 0.933 148 K CB -0.325 32.309 32.500 0.223 0.000 0.736 148 K HN 0.507 nan 8.250 nan 0.000 0.463 149 E N 0.883 121.288 120.200 0.342 0.000 2.204 149 E HA -0.187 4.163 4.350 0.000 0.000 0.194 149 E C 1.067 177.940 176.600 0.455 0.000 0.989 149 E CA 1.047 57.679 56.400 0.387 0.000 0.824 149 E CB -0.206 29.522 29.700 0.046 0.000 0.756 149 E HN 0.314 nan 8.360 nan 0.000 0.477 150 N N -0.157 118.731 118.700 0.313 0.000 2.520 150 N HA 0.035 4.775 4.740 0.000 0.000 0.185 150 N C -0.748 174.817 175.510 0.092 0.000 1.068 150 N CA 0.550 53.696 53.050 0.160 0.000 0.911 150 N CB -0.073 38.408 38.487 -0.009 0.000 0.961 150 N HN 0.129 nan 8.380 nan 0.000 0.446 151 F N -0.100 120.014 119.950 0.273 0.000 2.421 151 F HA 0.439 4.966 4.527 0.001 0.000 0.337 151 F C 0.605 176.534 175.800 0.216 0.000 1.105 151 F CA -0.819 57.320 58.000 0.231 0.000 1.049 151 F CB 1.464 40.581 39.000 0.196 0.000 1.139 151 F HN -0.232 nan 8.300 nan 0.000 0.479 152 S N 1.464 117.376 115.700 0.354 0.000 2.537 152 S HA 0.723 5.194 4.470 0.000 0.000 0.270 152 S C -0.790 173.953 174.600 0.239 0.000 1.142 152 S CA -1.071 57.273 58.200 0.241 0.000 0.870 152 S CB 0.936 64.274 63.200 0.231 0.000 1.112 152 S HN 0.974 nan 8.310 nan 0.000 0.466 153 C N 1.761 121.164 119.300 0.173 0.000 2.505 153 C HA 0.877 5.337 4.460 0.000 0.000 0.358 153 C C -0.049 174.994 174.990 0.088 0.000 1.226 153 C CA -1.071 58.002 59.018 0.092 0.000 1.900 153 C CB 0.131 27.890 27.740 0.031 0.000 2.306 153 C HN 1.052 nan 8.230 nan 0.000 0.512 154 L N 2.579 123.775 121.223 -0.045 0.000 2.278 154 L HA 0.469 4.809 4.340 0.000 0.000 0.287 154 L C 1.214 177.997 176.870 -0.145 0.000 1.072 154 L CA 0.823 55.625 54.840 -0.064 0.000 0.819 154 L CB 1.114 43.076 42.059 -0.163 0.000 1.176 154 L HN 1.084 nan 8.230 nan 0.000 0.435 155 T N 0.012 114.546 114.554 -0.032 0.000 3.275 155 T HA 0.182 4.532 4.350 0.000 0.000 0.298 155 T C 1.219 175.927 174.700 0.013 0.000 0.988 155 T CA -0.353 61.717 62.100 -0.049 0.000 0.936 155 T CB -0.085 68.770 68.868 -0.021 0.000 1.159 155 T HN 0.556 nan 8.240 nan 0.000 0.519 156 R N 0.456 120.968 120.500 0.021 0.000 2.240 156 R HA 0.350 4.690 4.340 0.000 0.000 0.203 156 R C 1.797 178.128 176.300 0.052 0.000 1.011 156 R CA 0.408 56.521 56.100 0.022 0.000 1.007 156 R CB -0.798 29.492 30.300 -0.017 0.000 0.911 156 R HN 0.357 nan 8.270 nan 0.000 0.468 157 L N 0.452 121.691 121.223 0.026 0.000 2.217 157 L HA -0.017 4.323 4.340 0.000 0.000 0.211 157 L C 0.744 177.658 176.870 0.075 0.000 1.107 157 L CA 1.836 56.701 54.840 0.042 0.000 0.783 157 L CB -0.435 41.637 42.059 0.022 0.000 0.919 157 L HN 0.155 nan 8.230 nan 0.000 0.442 158 D N -1.756 118.699 120.400 0.091 0.000 2.120 158 D HA -0.192 4.448 4.640 0.000 0.000 0.202 158 D C 1.954 178.305 176.300 0.085 0.000 0.972 158 D CA 1.464 55.517 54.000 0.088 0.000 0.837 158 D CB -0.145 40.720 40.800 0.109 0.000 0.989 158 D HN 0.577 nan 8.370 nan 0.000 0.469 159 H N 1.180 120.248 119.070 -0.003 0.000 2.319 159 H HA -0.069 4.488 4.556 0.001 0.000 0.299 159 H C 1.564 176.898 175.328 0.010 0.000 1.092 159 H CA 1.893 57.937 56.048 -0.008 0.000 1.302 159 H CB 0.227 29.976 29.762 -0.022 0.000 1.373 159 H HN -0.055 nan 8.280 nan 0.000 0.497 160 N N 0.335 119.174 118.700 0.232 0.000 2.396 160 N HA -0.080 4.660 4.740 0.000 0.000 0.180 160 N C 1.881 177.441 175.510 0.083 0.000 1.028 160 N CA 0.677 53.820 53.050 0.155 0.000 0.893 160 N CB -0.211 38.347 38.487 0.117 0.000 0.967 160 N HN 0.435 nan 8.380 nan 0.000 0.440 161 R N 0.831 121.370 120.500 0.064 0.000 2.070 161 R HA 0.013 4.354 4.340 0.000 0.000 0.233 161 R C 2.221 178.549 176.300 0.048 0.000 1.137 161 R CA 1.499 57.623 56.100 0.040 0.000 0.945 161 R CB -0.319 29.989 30.300 0.014 0.000 0.845 161 R HN 0.178 nan 8.270 nan 0.000 0.430 162 A N 1.295 124.136 122.820 0.035 0.000 1.877 162 A HA -0.206 4.114 4.320 0.000 0.000 0.216 162 A C 1.944 179.643 177.584 0.193 0.000 1.186 162 A CA 1.476 53.594 52.037 0.135 0.000 0.620 162 A CB -0.377 18.682 19.000 0.099 0.000 0.822 162 A HN 0.212 nan 8.150 nan 0.000 0.443 163 K N -0.521 119.913 120.400 0.057 0.000 2.074 163 K HA -0.191 4.129 4.320 0.000 0.000 0.209 163 K C 2.251 178.897 176.600 0.077 0.000 1.048 163 K CA 1.321 57.627 56.287 0.032 0.000 0.926 163 K CB -0.337 32.173 32.500 0.018 0.000 0.713 163 K HN 0.479 nan 8.250 nan 0.000 0.444 164 A N 0.930 123.805 122.820 0.092 0.000 1.930 164 A HA -0.172 4.149 4.320 0.000 0.000 0.217 164 A C 2.004 179.668 177.584 0.133 0.000 1.175 164 A CA 1.209 53.301 52.037 0.091 0.000 0.627 164 A CB -0.219 18.825 19.000 0.075 0.000 0.815 164 A HN 0.221 nan 8.150 nan 0.000 0.443 165 Q N -0.452 119.480 119.800 0.220 0.000 2.172 165 Q HA 0.010 4.350 4.340 0.000 0.000 0.200 165 Q C 2.048 178.279 176.000 0.386 0.000 0.964 165 Q CA 1.017 57.038 55.803 0.362 0.000 0.855 165 Q CB -0.329 28.733 28.738 0.539 0.000 0.918 165 Q HN 0.779 nan 8.270 nan 0.000 0.444 166 I N 0.649 121.374 120.570 0.259 0.000 2.163 166 I HA -0.235 3.935 4.170 0.000 0.000 0.240 166 I C 2.400 178.536 176.117 0.031 0.000 1.081 166 I CA 1.050 62.409 61.300 0.098 0.000 1.353 166 I CB -0.515 37.480 38.000 -0.009 0.000 1.054 166 I HN 0.041 nan 8.210 nan 0.000 0.407 167 A N 0.938 123.780 122.820 0.037 0.000 1.873 167 A HA -0.242 4.078 4.320 0.000 0.000 0.218 167 A C 2.302 179.884 177.584 -0.002 0.000 1.193 167 A CA 1.838 53.880 52.037 0.009 0.000 0.629 167 A CB -1.123 17.887 19.000 0.017 0.000 0.826 167 A HN 0.361 nan 8.150 nan 0.000 0.447 168 L N -0.832 120.406 121.223 0.025 0.000 2.042 168 L HA -0.238 4.103 4.340 0.000 0.000 0.210 168 L C 2.594 179.437 176.870 -0.045 0.000 1.076 168 L CA 2.203 57.047 54.840 0.008 0.000 0.749 168 L CB -0.304 41.783 42.059 0.048 0.000 0.893 168 L HN 0.442 nan 8.230 nan 0.000 0.432 169 K N 0.055 120.409 120.400 -0.077 0.000 2.002 169 K HA -0.134 4.187 4.320 0.000 0.000 0.209 169 K C 1.841 178.309 176.600 -0.219 0.000 1.048 169 K CA 1.651 57.796 56.287 -0.236 0.000 0.930 169 K CB -0.216 32.038 32.500 -0.411 0.000 0.714 169 K HN 0.211 nan 8.250 nan 0.000 0.438 170 L N -1.390 119.740 121.223 -0.155 0.000 2.375 170 L HA 0.230 4.570 4.340 0.000 0.000 0.215 170 L C 1.190 178.006 176.870 -0.091 0.000 1.108 170 L CA 0.398 55.161 54.840 -0.129 0.000 0.830 170 L CB -0.120 41.874 42.059 -0.109 0.000 0.959 170 L HN 0.558 nan 8.230 nan 0.000 0.457 171 G N 0.748 109.505 108.800 -0.072 0.000 2.147 171 G HA2 -0.238 3.723 3.960 0.000 0.000 0.244 171 G HA3 -0.238 3.723 3.960 0.000 0.000 0.244 171 G C 0.351 175.228 174.900 -0.038 0.000 1.005 171 G CA 0.295 45.365 45.100 -0.050 0.000 0.713 171 G HN 0.216 nan 8.290 nan 0.000 0.515 172 V N -2.356 117.537 119.914 -0.035 0.000 4.175 172 V HA 0.962 5.082 4.120 0.000 0.000 0.272 172 V C 0.997 177.081 176.094 -0.018 0.000 1.171 172 V CA 0.404 62.687 62.300 -0.027 0.000 0.803 172 V CB 0.531 32.336 31.823 -0.029 0.000 1.223 172 V HN 1.158 nan 8.190 nan 0.000 0.413 173 T N -3.897 110.649 114.554 -0.014 0.000 2.912 173 T HA 0.441 4.791 4.350 0.000 0.000 0.288 173 T C 0.869 175.567 174.700 -0.003 0.000 1.030 173 T CA 0.241 62.337 62.100 -0.007 0.000 1.020 173 T CB 1.409 70.273 68.868 -0.007 0.000 1.056 173 T HN 0.609 nan 8.240 nan 0.000 0.480 174 S N 0.608 116.311 115.700 0.005 0.000 2.381 174 S HA -0.194 4.276 4.470 0.000 0.000 0.230 174 S C 1.609 176.212 174.600 0.005 0.000 1.052 174 S CA 1.938 60.144 58.200 0.011 0.000 1.068 174 S CB -0.767 62.445 63.200 0.020 0.000 0.918 174 S HN 0.870 nan 8.310 nan 0.000 0.448 175 D N 0.922 121.323 120.400 0.001 0.000 2.221 175 D HA -0.081 4.559 4.640 0.000 0.000 0.204 175 D C 1.380 177.674 176.300 -0.010 0.000 0.982 175 D CA 0.820 54.818 54.000 -0.004 0.000 0.857 175 D CB -0.321 40.475 40.800 -0.007 0.000 0.934 175 D HN 0.398 nan 8.370 nan 0.000 0.475 176 D N -0.473 119.920 120.400 -0.012 0.000 2.363 176 D HA -0.023 4.617 4.640 0.000 0.000 0.220 176 D C 0.109 176.394 176.300 -0.025 0.000 0.994 176 D CA 0.218 54.207 54.000 -0.018 0.000 0.890 176 D CB 0.693 41.482 40.800 -0.019 0.000 0.906 176 D HN 0.063 nan 8.370 nan 0.000 0.530 177 V N 1.164 121.064 119.914 -0.024 0.000 2.427 177 V HA 0.257 4.377 4.120 0.000 0.000 0.286 177 V C 0.270 176.334 176.094 -0.049 0.000 1.034 177 V CA -0.632 61.645 62.300 -0.038 0.000 0.893 177 V CB 2.111 33.912 31.823 -0.037 0.000 0.982 177 V HN -0.076 nan 8.190 nan 0.000 0.452 178 K N 3.275 123.630 120.400 -0.075 0.000 2.444 178 K HA 0.441 4.761 4.320 0.000 0.000 0.252 178 K C -0.080 176.403 176.600 -0.195 0.000 0.993 178 K CA -0.736 55.483 56.287 -0.114 0.000 0.847 178 K CB 1.415 33.853 32.500 -0.103 0.000 1.340 178 K HN 0.502 nan 8.250 nan 0.000 0.446 179 N N 0.244 118.737 118.700 -0.346 0.000 2.714 179 N HA -0.147 4.593 4.740 0.000 0.000 0.252 179 N C -0.645 174.661 175.510 -0.339 0.000 1.014 179 N CA 0.835 53.466 53.050 -0.698 0.000 0.735 179 N CB -1.446 36.489 38.487 -0.919 0.000 0.924 179 N HN 0.359 nan 8.380 nan 0.000 0.540 180 V N 0.452 120.219 119.914 -0.245 0.000 2.953 180 V HA 0.401 4.521 4.120 0.000 0.000 0.304 180 V C 1.129 177.169 176.094 -0.090 0.000 1.073 180 V CA -0.197 61.986 62.300 -0.196 0.000 1.064 180 V CB 1.430 33.021 31.823 -0.387 0.000 1.047 180 V HN 0.159 nan 8.190 nan 0.000 0.478 181 I N 3.273 123.796 120.570 -0.079 0.000 2.478 181 I HA 0.424 4.594 4.170 0.000 0.000 0.287 181 I C -1.033 174.909 176.117 -0.292 0.000 1.042 181 I CA -0.301 60.883 61.300 -0.194 0.000 1.067 181 I CB 1.918 39.708 38.000 -0.349 0.000 1.233 181 I HN 0.361 nan 8.210 nan 0.000 0.431 182 I N 5.435 125.857 120.570 -0.246 0.000 2.321 182 I HA 0.294 4.464 4.170 0.000 0.000 0.291 182 I C -0.908 175.063 176.117 -0.244 0.000 0.998 182 I CA 0.063 61.260 61.300 -0.172 0.000 1.227 182 I CB 0.644 38.610 38.000 -0.057 0.000 1.368 182 I HN 0.381 nan 8.210 nan 0.000 0.466 183 W N 5.441 126.665 121.300 -0.126 0.000 2.512 183 W HA 0.704 5.365 4.660 0.001 0.000 0.335 183 W C 0.961 177.207 176.519 -0.455 0.000 1.088 183 W CA 0.279 57.492 57.345 -0.219 0.000 1.236 183 W CB 0.999 30.469 29.460 0.017 0.000 1.307 183 W HN 0.863 nan 8.180 nan 0.000 0.567 184 G N 1.666 109.905 108.800 -0.935 0.000 2.498 184 G HA2 -0.303 3.657 3.960 0.000 0.000 0.251 184 G HA3 -0.303 3.657 3.960 0.000 0.000 0.251 184 G C -0.377 174.115 174.900 -0.680 0.000 1.170 184 G CA -0.343 43.986 45.100 -1.285 0.000 0.944 184 G HN 0.590 nan 8.290 nan 0.000 0.567 185 N N 0.748 119.239 118.700 -0.349 0.000 2.529 185 N HA 0.400 5.140 4.740 0.000 0.000 0.278 185 N C 0.179 175.628 175.510 -0.101 0.000 1.146 185 N CA -0.111 52.831 53.050 -0.180 0.000 0.980 185 N CB 0.815 39.224 38.487 -0.130 0.000 1.124 185 N HN 0.763 nan 8.380 nan 0.000 0.458 186 H N 1.242 120.232 119.070 -0.133 0.000 3.195 186 H HA 0.339 4.896 4.556 0.001 0.000 0.241 186 H C -0.846 174.429 175.328 -0.088 0.000 1.823 186 H CA 0.472 56.461 56.048 -0.098 0.000 1.466 186 H CB -0.503 29.212 29.762 -0.079 0.000 1.819 186 H HN 0.223 nan 8.280 nan 0.000 0.575 187 S N 0.271 115.807 115.700 -0.273 0.000 2.671 187 S HA 0.159 4.630 4.470 0.000 0.000 0.277 187 S C 0.785 175.264 174.600 -0.201 0.000 1.165 187 S CA -0.282 57.764 58.200 -0.256 0.000 0.822 187 S CB 1.386 64.489 63.200 -0.161 0.000 1.150 187 S HN 0.582 nan 8.310 nan 0.000 0.479 188 S N 0.292 115.891 115.700 -0.169 0.000 2.547 188 S HA -0.080 4.391 4.470 0.000 0.000 0.235 188 S C 1.378 175.916 174.600 -0.105 0.000 0.980 188 S CA 1.277 59.399 58.200 -0.130 0.000 0.941 188 S CB -0.774 62.359 63.200 -0.111 0.000 0.763 188 S HN 0.864 nan 8.310 nan 0.000 0.532 189 T N 0.015 114.507 114.554 -0.104 0.000 3.122 189 T HA 0.153 4.503 4.350 0.000 0.000 0.250 189 T C 0.575 175.238 174.700 -0.062 0.000 1.067 189 T CA -0.739 61.310 62.100 -0.085 0.000 0.966 189 T CB -0.404 68.414 68.868 -0.085 0.000 1.002 189 T HN 0.677 nan 8.240 nan 0.000 0.542 190 Q N 0.676 120.439 119.800 -0.062 0.000 2.492 190 Q HA 0.189 4.529 4.340 0.000 0.000 0.238 190 Q C -0.885 175.179 176.000 0.107 0.000 1.045 190 Q CA -0.728 55.065 55.803 -0.017 0.000 0.934 190 Q CB 0.508 29.221 28.738 -0.041 0.000 1.276 190 Q HN 0.605 nan 8.270 nan 0.000 0.521 191 Y N 1.261 121.569 120.300 0.013 0.000 2.464 191 Y HA 0.348 4.898 4.550 0.000 0.000 0.326 191 Y C -2.438 173.566 175.900 0.174 0.000 0.969 191 Y CA -3.061 55.096 58.100 0.094 0.000 1.270 191 Y CB 1.803 40.339 38.460 0.127 0.000 1.103 191 Y HN 0.523 nan 8.280 nan 0.000 0.491 192 P HA 0.046 nan 4.420 nan 0.000 0.273 192 P C -0.979 176.215 177.300 -0.178 0.000 1.428 192 P CA 0.231 63.267 63.100 -0.106 0.000 0.995 192 P CB 0.414 32.028 31.700 -0.143 0.000 1.286 193 D N 2.775 122.981 120.400 -0.324 0.000 2.280 193 D HA 0.094 4.734 4.640 0.000 0.000 0.243 193 D C 0.799 177.137 176.300 0.063 0.000 1.129 193 D CA -0.200 53.654 54.000 -0.243 0.000 0.848 193 D CB 1.287 42.091 40.800 0.007 0.000 1.107 193 D HN 0.119 nan 8.370 nan 0.000 0.471 194 V N 1.777 121.784 119.914 0.154 0.000 3.276 194 V HA 0.249 4.369 4.120 0.000 0.000 0.319 194 V C 0.766 177.006 176.094 0.243 0.000 1.427 194 V CA -0.103 62.290 62.300 0.155 0.000 1.102 194 V CB -0.482 31.329 31.823 -0.020 0.000 1.020 194 V HN 0.279 nan 8.190 nan 0.000 0.456 195 N N 0.914 119.681 118.700 0.111 0.000 2.520 195 N HA 0.005 4.746 4.740 0.000 0.000 0.185 195 N C 1.255 176.542 175.510 -0.371 0.000 1.068 195 N CA 1.346 54.264 53.050 -0.220 0.000 0.911 195 N CB -0.146 38.071 38.487 -0.451 0.000 0.961 195 N HN 0.669 nan 8.380 nan 0.000 0.446 196 H N -1.548 117.646 119.070 0.206 0.000 3.058 196 H HA 0.393 4.949 4.556 0.001 0.000 0.266 196 H C 0.214 175.632 175.328 0.150 0.000 1.135 196 H CA -0.264 55.914 56.048 0.218 0.000 1.174 196 H CB 0.296 30.265 29.762 0.345 0.000 1.581 196 H HN 0.080 nan 8.280 nan 0.000 0.553 197 A N 1.647 124.560 122.820 0.154 0.000 2.332 197 A HA 0.442 4.762 4.320 0.000 0.000 0.258 197 A C 0.262 177.864 177.584 0.030 0.000 1.087 197 A CA -0.122 51.941 52.037 0.043 0.000 0.802 197 A CB 0.804 19.804 19.000 0.000 0.000 1.042 197 A HN 0.104 nan 8.150 nan 0.000 0.489 198 K N 0.505 120.896 120.400 -0.014 0.000 2.468 198 K HA 0.523 4.843 4.320 0.000 0.000 0.252 198 K C -1.630 174.955 176.600 -0.025 0.000 0.932 198 K CA -0.574 55.710 56.287 -0.006 0.000 0.794 198 K CB 2.113 34.611 32.500 -0.002 0.000 1.241 198 K HN 0.453 nan 8.250 nan 0.000 0.428 199 V N 1.955 121.857 119.914 -0.020 0.000 2.630 199 V HA 0.370 4.490 4.120 0.000 0.000 0.305 199 V C -0.755 175.326 176.094 -0.022 0.000 1.046 199 V CA -0.756 61.527 62.300 -0.029 0.000 0.934 199 V CB 1.655 33.453 31.823 -0.041 0.000 1.003 199 V HN 0.641 nan 8.190 nan 0.000 0.451 200 K N 5.908 126.294 120.400 -0.023 0.000 2.292 200 K HA 0.535 4.855 4.320 0.000 0.000 0.270 200 K C -0.932 175.655 176.600 -0.020 0.000 1.062 200 K CA -0.335 55.941 56.287 -0.018 0.000 0.916 200 K CB 0.682 33.173 32.500 -0.017 0.000 1.166 200 K HN 0.605 nan 8.250 nan 0.000 0.458 201 L N 2.527 123.738 121.223 -0.019 0.000 2.365 201 L HA 0.233 4.573 4.340 0.000 0.000 0.267 201 L C 1.544 178.404 176.870 -0.017 0.000 1.033 201 L CA -0.930 53.897 54.840 -0.021 0.000 0.802 201 L CB 1.407 43.452 42.059 -0.023 0.000 1.267 201 L HN 0.575 nan 8.230 nan 0.000 0.457 202 Q N 0.736 120.526 119.800 -0.017 0.000 2.234 202 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 202 Q C 1.712 177.706 176.000 -0.011 0.000 0.980 202 Q CA 1.673 57.467 55.803 -0.014 0.000 0.869 202 Q CB -0.192 28.538 28.738 -0.014 0.000 0.912 202 Q HN 0.796 nan 8.270 nan 0.000 0.436 203 A N 1.020 123.833 122.820 -0.011 0.000 2.030 203 A HA 0.041 4.361 4.320 0.000 0.000 0.215 203 A C 0.563 178.143 177.584 -0.006 0.000 1.164 203 A CA 0.992 53.024 52.037 -0.009 0.000 0.697 203 A CB 0.194 19.189 19.000 -0.009 0.000 0.827 203 A HN 0.388 nan 8.150 nan 0.000 0.457 204 K N -1.688 118.708 120.400 -0.007 0.000 2.960 204 K HA 0.273 4.593 4.320 0.000 0.000 0.296 204 K C -1.146 175.451 176.600 -0.005 0.000 1.092 204 K CA -0.714 55.571 56.287 -0.004 0.000 0.847 204 K CB 0.476 32.976 32.500 0.000 0.000 1.458 204 K HN -0.014 nan 8.250 nan 0.000 0.359 205 E N 1.289 121.488 120.200 -0.001 0.000 2.259 205 E HA 0.374 4.724 4.350 0.000 0.000 0.281 205 E C -1.294 175.309 176.600 0.005 0.000 1.037 205 E CA -0.616 55.783 56.400 -0.001 0.000 0.854 205 E CB 1.480 31.181 29.700 0.001 0.000 1.051 205 E HN 0.386 nan 8.360 nan 0.000 0.409 206 V N 2.992 122.907 119.914 0.003 0.000 3.167 206 V HA 0.651 4.772 4.120 0.000 0.000 0.310 206 V C -0.026 176.079 176.094 0.018 0.000 1.207 206 V CA -0.213 62.093 62.300 0.011 0.000 1.059 206 V CB 2.088 33.915 31.823 0.005 0.000 1.079 206 V HN 0.782 nan 8.190 nan 0.000 0.446 207 G N 0.713 109.533 108.800 0.034 0.000 2.527 207 G HA2 0.391 4.352 3.960 0.000 0.000 0.248 207 G HA3 0.391 4.352 3.960 0.000 0.000 0.248 207 G C 0.895 175.821 174.900 0.044 0.000 1.231 207 G CA 0.353 45.488 45.100 0.058 0.000 0.838 207 G HN 0.802 nan 8.290 nan 0.000 0.570 208 V N 1.376 121.316 119.914 0.043 0.000 2.295 208 V HA -0.214 3.906 4.120 0.000 0.000 0.246 208 V C 2.267 178.325 176.094 -0.060 0.000 1.049 208 V CA 1.605 63.881 62.300 -0.040 0.000 1.024 208 V CB -1.039 30.723 31.823 -0.102 0.000 0.648 208 V HN 0.724 nan 8.190 nan 0.000 0.447 209 Y N 0.366 120.636 120.300 -0.050 0.000 2.193 209 Y HA -0.256 4.294 4.550 0.000 0.000 0.285 209 Y C 2.723 178.604 175.900 -0.032 0.000 1.166 209 Y CA 2.183 60.259 58.100 -0.040 0.000 1.181 209 Y CB -0.047 38.387 38.460 -0.043 0.000 0.976 209 Y HN 0.305 nan 8.280 nan 0.000 0.520 210 E N -0.471 119.800 120.200 0.117 0.000 2.086 210 E HA -0.125 4.225 4.350 0.000 0.000 0.190 210 E C 2.335 178.939 176.600 0.006 0.000 0.975 210 E CA 0.719 57.152 56.400 0.056 0.000 0.813 210 E CB -0.072 29.657 29.700 0.048 0.000 0.768 210 E HN 0.405 nan 8.360 nan 0.000 0.457 211 A N 0.751 123.562 122.820 -0.016 0.000 1.873 211 A HA -0.120 4.200 4.320 0.000 0.000 0.215 211 A C 2.398 179.935 177.584 -0.079 0.000 1.186 211 A CA 1.394 53.403 52.037 -0.047 0.000 0.616 211 A CB -0.758 18.209 19.000 -0.055 0.000 0.823 211 A HN 0.177 nan 8.150 nan 0.000 0.442 212 V N -0.755 119.095 119.914 -0.108 0.000 2.233 212 V HA -0.237 3.883 4.120 0.000 0.000 0.247 212 V C 1.383 177.409 176.094 -0.113 0.000 1.050 212 V CA 2.156 64.363 62.300 -0.155 0.000 1.010 212 V CB -0.975 30.739 31.823 -0.182 0.000 0.637 212 V HN 0.715 nan 8.190 nan 0.000 0.444 213 K N -0.193 120.172 120.400 -0.058 0.000 3.218 213 K HA -0.190 4.130 4.320 0.000 0.000 0.276 213 K C -0.226 176.360 176.600 -0.023 0.000 1.173 213 K CA 0.840 57.110 56.287 -0.027 0.000 0.812 213 K CB -0.973 31.506 32.500 -0.035 0.000 1.275 213 K HN 0.575 nan 8.250 nan 0.000 0.504 214 D N 0.029 120.424 120.400 -0.008 0.000 2.978 214 D HA 0.104 4.744 4.640 0.000 0.000 0.268 214 D C 0.264 176.622 176.300 0.097 0.000 1.252 214 D CA -0.293 53.731 54.000 0.039 0.000 0.771 214 D CB 0.489 41.296 40.800 0.012 0.000 1.361 214 D HN -0.009 nan 8.370 nan 0.000 0.558 215 D N -0.305 120.151 120.400 0.092 0.000 2.172 215 D HA -0.171 4.469 4.640 0.000 0.000 0.196 215 D C 1.683 178.037 176.300 0.090 0.000 0.999 215 D CA 0.884 54.955 54.000 0.117 0.000 0.856 215 D CB 0.105 40.995 40.800 0.150 0.000 0.934 215 D HN 0.209 nan 8.370 nan 0.000 0.453 216 S N -0.545 115.215 115.700 0.100 0.000 2.382 216 S HA -0.159 4.311 4.470 0.000 0.000 0.228 216 S C 1.517 176.198 174.600 0.134 0.000 1.027 216 S CA 0.961 59.221 58.200 0.099 0.000 0.991 216 S CB -0.269 62.992 63.200 0.101 0.000 0.823 216 S HN 0.451 nan 8.310 nan 0.000 0.469 217 W N 1.977 123.278 121.300 0.003 0.000 2.354 217 W HA -0.082 4.578 4.660 0.000 0.000 0.315 217 W C 1.639 178.203 176.519 0.075 0.000 1.206 217 W CA 1.324 58.683 57.345 0.024 0.000 1.290 217 W CB -0.603 28.844 29.460 -0.021 0.000 1.152 217 W HN 0.241 nan 8.180 nan 0.000 0.489 218 L N 0.533 121.743 121.223 -0.021 0.000 2.141 218 L HA -0.143 4.197 4.340 0.000 0.000 0.209 218 L C 2.394 179.273 176.870 0.015 0.000 1.094 218 L CA 1.283 55.996 54.840 -0.212 0.000 0.763 218 L CB -0.807 40.966 42.059 -0.476 0.000 0.908 218 L HN -0.112 nan 8.230 nan 0.000 0.437 219 K N -0.253 120.155 120.400 0.014 0.000 2.361 219 K HA 0.096 4.416 4.320 0.000 0.000 0.196 219 K C 1.457 178.177 176.600 0.200 0.000 1.039 219 K CA 0.751 57.068 56.287 0.050 0.000 1.001 219 K CB 0.521 32.880 32.500 -0.234 0.000 0.795 219 K HN 0.391 nan 8.250 nan 0.000 0.495 220 G N 0.663 109.502 108.800 0.066 0.000 2.560 220 G HA2 -0.080 3.881 3.960 0.000 0.000 0.212 220 G HA3 -0.080 3.881 3.960 0.000 0.000 0.212 220 G C 0.853 175.708 174.900 -0.074 0.000 2.038 220 G CA -0.176 44.945 45.100 0.035 0.000 0.728 220 G HN 0.085 nan 8.290 nan 0.000 0.784 221 E N -0.208 119.914 120.200 -0.129 0.000 2.265 221 E HA -0.078 4.272 4.350 0.000 0.000 0.196 221 E C 1.933 178.279 176.600 -0.423 0.000 0.996 221 E CA 0.545 56.835 56.400 -0.183 0.000 0.832 221 E CB -0.087 29.604 29.700 -0.015 0.000 0.756 221 E HN 0.362 nan 8.360 nan 0.000 0.491 222 F N 1.099 120.451 119.950 -0.998 0.000 2.084 222 F HA -0.188 4.339 4.527 0.000 0.000 0.296 222 F C 2.043 177.556 175.800 -0.479 0.000 1.111 222 F CA 1.170 58.484 58.000 -1.143 0.000 1.224 222 F CB -0.128 37.884 39.000 -1.646 0.000 0.991 222 F HN -0.080 nan 8.300 nan 0.000 0.471 223 I N 0.589 120.903 120.570 -0.426 0.000 2.053 223 I HA -0.394 3.776 4.170 0.000 0.000 0.236 223 I C 2.345 178.278 176.117 -0.306 0.000 1.038 223 I CA 2.331 63.443 61.300 -0.314 0.000 1.304 223 I CB -1.474 36.539 38.000 0.022 0.000 1.023 223 I HN 0.228 nan 8.210 nan 0.000 0.395 224 T N 0.722 115.161 114.554 -0.192 0.000 2.649 224 T HA -0.241 4.109 4.350 0.000 0.000 0.268 224 T C 1.777 176.381 174.700 -0.159 0.000 1.036 224 T CA 2.465 64.481 62.100 -0.141 0.000 1.157 224 T CB -0.490 68.324 68.868 -0.090 0.000 0.861 224 T HN 0.465 nan 8.240 nan 0.000 0.445 225 T N 1.434 115.868 114.554 -0.199 0.000 2.701 225 T HA -0.051 4.299 4.350 0.000 0.000 0.263 225 T C 2.160 176.741 174.700 -0.197 0.000 1.040 225 T CA 1.066 63.069 62.100 -0.161 0.000 1.147 225 T CB -0.611 68.180 68.868 -0.129 0.000 0.865 225 T HN 0.184 nan 8.240 nan 0.000 0.426 226 V N 2.771 122.483 119.914 -0.338 0.000 2.490 226 V HA -0.221 3.900 4.120 0.000 0.000 0.250 226 V C 2.665 178.642 176.094 -0.196 0.000 1.061 226 V CA 2.056 64.180 62.300 -0.294 0.000 1.064 226 V CB -0.913 30.648 31.823 -0.438 0.000 0.670 226 V HN 0.692 nan 8.190 nan 0.000 0.461 227 Q N -0.765 118.921 119.800 -0.190 0.000 2.389 227 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 227 Q C 1.652 177.577 176.000 -0.124 0.000 0.944 227 Q CA 0.797 56.515 55.803 -0.142 0.000 0.908 227 Q CB -0.064 28.601 28.738 -0.122 0.000 1.002 227 Q HN 0.511 nan 8.270 nan 0.000 0.493 228 Q N 0.103 119.836 119.800 -0.111 0.000 2.247 228 Q HA 0.150 4.490 4.340 0.000 0.000 0.211 228 Q C 1.148 177.107 176.000 -0.070 0.000 0.861 228 Q CA -0.026 55.725 55.803 -0.086 0.000 0.949 228 Q CB 0.623 29.319 28.738 -0.071 0.000 1.115 228 Q HN 0.253 nan 8.270 nan 0.000 0.507 229 R N 1.404 121.861 120.500 -0.071 0.000 2.097 229 R HA -0.143 4.198 4.340 0.000 0.000 0.236 229 R C 2.194 178.477 176.300 -0.029 0.000 1.135 229 R CA 2.261 58.335 56.100 -0.044 0.000 0.934 229 R CB -1.113 29.165 30.300 -0.037 0.000 0.846 229 R HN 0.337 nan 8.270 nan 0.000 0.431 230 G N -0.655 108.126 108.800 -0.031 0.000 2.505 230 G HA2 -0.328 3.632 3.960 0.000 0.000 0.220 230 G HA3 -0.328 3.632 3.960 0.000 0.000 0.220 230 G C 1.499 176.386 174.900 -0.022 0.000 1.145 230 G CA 1.194 46.284 45.100 -0.016 0.000 0.761 230 G HN 0.549 nan 8.290 nan 0.000 0.571 231 A N 0.551 123.347 122.820 -0.040 0.000 2.066 231 A HA 0.486 4.807 4.320 0.000 0.000 0.218 231 A C 2.683 180.253 177.584 -0.023 0.000 1.157 231 A CA 1.767 53.783 52.037 -0.035 0.000 0.670 231 A CB -0.393 18.578 19.000 -0.047 0.000 0.804 231 A HN 0.758 nan 8.150 nan 0.000 0.453 232 A N -0.580 122.227 122.820 -0.022 0.000 2.016 232 A HA 0.137 4.457 4.320 0.000 0.000 0.217 232 A C 2.071 179.651 177.584 -0.005 0.000 1.162 232 A CA 1.443 53.472 52.037 -0.014 0.000 0.662 232 A CB -0.500 18.491 19.000 -0.014 0.000 0.812 232 A HN 0.311 nan 8.150 nan 0.000 0.450 233 V N 0.107 120.020 119.914 -0.002 0.000 2.488 233 V HA -0.176 3.944 4.120 0.000 0.000 0.246 233 V C 2.297 178.394 176.094 0.004 0.000 1.046 233 V CA 1.647 63.950 62.300 0.005 0.000 1.053 233 V CB -0.584 31.245 31.823 0.011 0.000 0.679 233 V HN 0.561 nan 8.190 nan 0.000 0.458 234 I N -0.151 120.420 120.570 0.001 0.000 2.493 234 I HA -0.210 3.960 4.170 0.000 0.000 0.254 234 I C 2.471 178.587 176.117 -0.002 0.000 1.160 234 I CA 1.384 62.685 61.300 0.001 0.000 1.445 234 I CB -0.248 37.750 38.000 -0.003 0.000 1.086 234 I HN 0.238 nan 8.210 nan 0.000 0.433 235 K N 0.945 121.343 120.400 -0.004 0.000 2.167 235 K HA -0.033 4.288 4.320 0.000 0.000 0.203 235 K C 2.083 178.682 176.600 -0.001 0.000 1.052 235 K CA 1.063 57.348 56.287 -0.004 0.000 0.956 235 K CB 0.034 32.530 32.500 -0.007 0.000 0.735 235 K HN 0.276 nan 8.250 nan 0.000 0.451 236 A N 0.950 123.770 122.820 0.001 0.000 1.832 236 A HA -0.044 4.276 4.320 0.000 0.000 0.214 236 A C 1.923 179.510 177.584 0.004 0.000 1.242 236 A CA 1.099 53.138 52.037 0.003 0.000 0.603 236 A CB -0.368 18.635 19.000 0.005 0.000 0.902 236 A HN 0.173 nan 8.150 nan 0.000 0.455 237 R N -0.905 119.598 120.500 0.005 0.000 2.275 237 R HA 0.012 4.352 4.340 0.000 0.000 0.199 237 R C -0.070 176.233 176.300 0.004 0.000 0.989 237 R CA 0.614 56.717 56.100 0.006 0.000 1.016 237 R CB 0.059 30.365 30.300 0.010 0.000 0.918 237 R HN 0.451 nan 8.270 nan 0.000 0.473 238 K N -0.738 119.663 120.400 0.003 0.000 3.349 238 K HA -0.190 4.131 4.320 0.000 0.000 0.310 238 K C -0.463 176.139 176.600 0.003 0.000 1.267 238 K CA 0.873 57.161 56.287 0.002 0.000 0.920 238 K CB -1.150 31.350 32.500 0.000 0.000 1.240 238 K HN 0.072 nan 8.250 nan 0.000 0.453 239 L N -0.159 121.068 121.223 0.006 0.000 2.376 239 L HA 0.413 4.753 4.340 0.000 0.000 0.258 239 L C 0.714 177.592 176.870 0.013 0.000 1.013 239 L CA -0.679 54.167 54.840 0.010 0.000 0.822 239 L CB 1.838 43.904 42.059 0.012 0.000 1.388 239 L HN 0.171 nan 8.230 nan 0.000 0.413 240 S N -0.851 114.860 115.700 0.018 0.000 2.713 240 S HA 0.566 5.036 4.470 0.000 0.000 0.283 240 S C 0.032 174.650 174.600 0.030 0.000 1.161 240 S CA -0.611 57.603 58.200 0.023 0.000 0.999 240 S CB 0.977 64.194 63.200 0.028 0.000 1.039 240 S HN 0.494 nan 8.310 nan 0.000 0.548 241 S N 0.737 116.457 115.700 0.034 0.000 2.952 241 S HA 0.272 4.742 4.470 0.000 0.000 0.351 241 S C 0.904 175.526 174.600 0.036 0.000 1.211 241 S CA 0.277 58.499 58.200 0.036 0.000 1.002 241 S CB -0.147 63.079 63.200 0.044 0.000 0.702 241 S HN 1.112 nan 8.310 nan 0.000 0.495 242 A N 3.522 126.363 122.820 0.035 0.000 1.749 242 A HA 0.279 4.600 4.320 0.000 0.000 0.187 242 A C 1.597 179.203 177.584 0.037 0.000 1.742 242 A CA 0.282 52.344 52.037 0.041 0.000 1.133 242 A CB -0.732 18.299 19.000 0.051 0.000 0.996 242 A HN 0.669 nan 8.150 nan 0.000 0.585 243 M N 1.422 121.044 119.600 0.037 0.000 2.110 243 M HA -0.237 4.243 4.480 0.000 0.000 0.257 243 M C 2.330 178.643 176.300 0.023 0.000 1.071 243 M CA 2.913 58.231 55.300 0.030 0.000 1.096 243 M CB -0.240 32.377 32.600 0.028 0.000 1.300 243 M HN 0.619 nan 8.290 nan 0.000 0.411 244 S N 0.367 116.081 115.700 0.024 0.000 2.368 244 S HA -0.040 4.430 4.470 0.000 0.000 0.224 244 S C 2.057 176.667 174.600 0.017 0.000 1.029 244 S CA 1.062 59.276 58.200 0.022 0.000 0.988 244 S CB -0.926 62.290 63.200 0.027 0.000 0.838 244 S HN 0.618 nan 8.310 nan 0.000 0.462 245 A N 2.273 125.103 122.820 0.017 0.000 1.902 245 A HA 0.272 4.592 4.320 0.000 0.000 0.217 245 A C 2.509 180.090 177.584 -0.005 0.000 1.181 245 A CA 1.719 53.758 52.037 0.004 0.000 0.623 245 A CB -1.432 17.573 19.000 0.008 0.000 0.818 245 A HN 0.750 nan 8.150 nan 0.000 0.443 246 A N 0.242 123.064 122.820 0.003 0.000 1.877 246 A HA -0.190 4.130 4.320 0.000 0.000 0.216 246 A C 2.070 179.645 177.584 -0.015 0.000 1.186 246 A CA 2.468 54.502 52.037 -0.005 0.000 0.620 246 A CB -0.458 18.546 19.000 0.007 0.000 0.822 246 A HN 0.440 nan 8.150 nan 0.000 0.443 247 K N 0.652 121.048 120.400 -0.006 0.000 2.113 247 K HA -0.066 4.254 4.320 0.000 0.000 0.208 247 K C 1.776 178.369 176.600 -0.012 0.000 1.047 247 K CA 2.046 58.328 56.287 -0.008 0.000 0.928 247 K CB -0.740 31.762 32.500 0.003 0.000 0.716 247 K HN 0.360 nan 8.250 nan 0.000 0.446 248 A N 0.265 123.080 122.820 -0.007 0.000 1.975 248 A HA 0.102 4.422 4.320 0.000 0.000 0.215 248 A C 2.251 179.835 177.584 -0.001 0.000 1.170 248 A CA 0.980 53.016 52.037 -0.001 0.000 0.656 248 A CB -0.388 18.613 19.000 0.003 0.000 0.821 248 A HN 0.309 nan 8.150 nan 0.000 0.449 249 I N -0.391 120.159 120.570 -0.033 0.000 2.179 249 I HA -0.341 3.829 4.170 0.000 0.000 0.242 249 I C 2.485 178.571 176.117 -0.051 0.000 1.088 249 I CA 1.125 62.385 61.300 -0.067 0.000 1.357 249 I CB -0.723 37.228 38.000 -0.080 0.000 1.051 249 I HN 0.356 nan 8.210 nan 0.000 0.409 250 C N 0.884 120.147 119.300 -0.061 0.000 2.393 250 C HA -0.222 4.238 4.460 0.000 0.000 0.276 250 C C 2.532 177.491 174.990 -0.052 0.000 1.215 250 C CA 1.073 60.037 59.018 -0.090 0.000 1.743 250 C CB -1.093 26.596 27.740 -0.086 0.000 2.044 250 C HN 0.539 nan 8.230 nan 0.000 0.464 251 D N -0.673 119.716 120.400 -0.017 0.000 2.092 251 D HA -0.158 4.482 4.640 0.000 0.000 0.193 251 D C 1.963 178.290 176.300 0.045 0.000 0.994 251 D CA 1.557 55.556 54.000 -0.002 0.000 0.828 251 D CB -0.830 39.960 40.800 -0.016 0.000 0.963 251 D HN 0.591 nan 8.370 nan 0.000 0.450 252 H N 1.239 120.278 119.070 -0.052 0.000 2.265 252 H HA -0.108 4.448 4.556 0.000 0.000 0.295 252 H C 2.145 177.482 175.328 0.016 0.000 1.084 252 H CA 1.555 57.585 56.048 -0.030 0.000 1.261 252 H CB -0.428 29.312 29.762 -0.037 0.000 1.360 252 H HN -0.039 nan 8.280 nan 0.000 0.487 253 V N 1.226 121.282 119.914 0.236 0.000 2.343 253 V HA -0.226 3.894 4.120 0.000 0.000 0.247 253 V C 2.902 179.061 176.094 0.107 0.000 1.051 253 V CA 2.163 64.545 62.300 0.136 0.000 1.036 253 V CB -0.692 31.079 31.823 -0.087 0.000 0.654 253 V HN 0.303 nan 8.190 nan 0.000 0.451 254 R N 0.129 120.668 120.500 0.064 0.000 2.092 254 R HA -0.160 4.180 4.340 0.000 0.000 0.231 254 R C 2.003 178.495 176.300 0.320 0.000 1.119 254 R CA 1.753 57.974 56.100 0.201 0.000 0.970 254 R CB -0.289 30.077 30.300 0.111 0.000 0.864 254 R HN 0.512 nan 8.270 nan 0.000 0.440 255 D N 0.243 120.753 120.400 0.184 0.000 2.178 255 D HA -0.132 4.509 4.640 0.000 0.000 0.202 255 D C 1.851 178.269 176.300 0.197 0.000 0.974 255 D CA 1.119 55.215 54.000 0.160 0.000 0.841 255 D CB -0.041 40.791 40.800 0.054 0.000 0.953 255 D HN 0.319 nan 8.370 nan 0.000 0.478 256 I N -0.087 120.618 120.570 0.225 0.000 2.142 256 I HA -0.228 3.942 4.170 0.000 0.000 0.240 256 I C 2.590 178.863 176.117 0.260 0.000 1.078 256 I CA 0.978 62.432 61.300 0.258 0.000 1.343 256 I CB -0.142 38.061 38.000 0.338 0.000 1.046 256 I HN 0.131 nan 8.210 nan 0.000 0.405 257 W N 0.654 121.976 121.300 0.037 0.000 2.338 257 W HA -0.209 4.451 4.660 -0.000 0.000 0.304 257 W C 1.790 178.126 176.519 -0.305 0.000 1.212 257 W CA 1.503 58.754 57.345 -0.156 0.000 1.264 257 W CB -0.079 29.227 29.460 -0.258 0.000 1.142 257 W HN 0.127 nan 8.180 nan 0.000 0.512 258 F N -0.165 119.904 119.950 0.199 0.000 2.682 258 F HA 0.406 4.934 4.527 0.001 0.000 0.308 258 F C 1.056 176.891 175.800 0.059 0.000 1.093 258 F CA 0.617 58.678 58.000 0.102 0.000 1.244 258 F CB -0.286 38.778 39.000 0.106 0.000 1.052 258 F HN -0.129 nan 8.300 nan 0.000 0.573 259 G N 1.298 110.228 108.800 0.217 0.000 2.758 259 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 259 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 259 G C -0.158 174.824 174.900 0.137 0.000 1.389 259 G CA -0.653 44.534 45.100 0.144 0.000 0.845 259 G HN 0.366 nan 8.290 nan 0.000 0.572 260 T N 0.101 114.717 114.554 0.103 0.000 2.904 260 T HA 0.701 5.052 4.350 0.000 0.000 0.290 260 T C -1.865 172.877 174.700 0.070 0.000 1.018 260 T CA -0.836 61.312 62.100 0.080 0.000 1.075 260 T CB 1.637 70.555 68.868 0.083 0.000 0.986 260 T HN 0.604 nan 8.240 nan 0.000 0.523 261 P HA 0.278 nan 4.420 nan 0.000 0.274 261 P C -0.220 177.107 177.300 0.044 0.000 1.237 261 P CA -0.577 62.545 63.100 0.037 0.000 0.793 261 P CB 0.368 32.077 31.700 0.015 0.000 0.977 262 E N 0.227 120.452 120.200 0.042 0.000 2.383 262 E HA 0.300 4.651 4.350 0.000 0.000 0.264 262 E C 1.053 177.680 176.600 0.044 0.000 1.050 262 E CA 0.485 56.915 56.400 0.050 0.000 0.896 262 E CB -0.333 29.394 29.700 0.044 0.000 0.982 262 E HN 0.731 nan 8.360 nan 0.000 0.424 263 G N 3.142 111.982 108.800 0.067 0.000 2.245 263 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 263 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 263 G C 0.126 175.046 174.900 0.032 0.000 0.985 263 G CA 0.414 45.553 45.100 0.066 0.000 0.625 263 G HN 0.559 nan 8.290 nan 0.000 0.536 264 E N 0.050 120.262 120.200 0.021 0.000 2.179 264 E HA 0.617 4.967 4.350 0.000 0.000 0.275 264 E C -0.511 176.135 176.600 0.076 0.000 0.945 264 E CA -0.635 55.731 56.400 -0.057 0.000 0.792 264 E CB 1.079 30.757 29.700 -0.038 0.000 1.125 264 E HN 0.408 nan 8.360 nan 0.000 0.397 265 F N 0.507 120.487 119.950 0.050 0.000 2.576 265 F HA 0.631 5.158 4.527 0.000 0.000 0.313 265 F C -0.432 175.393 175.800 0.042 0.000 1.078 265 F CA -1.263 56.758 58.000 0.035 0.000 0.921 265 F CB 0.489 39.505 39.000 0.027 0.000 1.232 265 F HN 0.084 nan 8.300 nan 0.000 0.459 266 V N -1.019 119.021 119.914 0.211 0.000 3.103 266 V HA 0.807 4.927 4.120 0.000 0.000 0.318 266 V C -0.362 175.757 176.094 0.040 0.000 1.114 266 V CA -0.989 61.325 62.300 0.023 0.000 1.020 266 V CB 1.367 33.063 31.823 -0.211 0.000 1.085 266 V HN 0.903 nan 8.190 nan 0.000 0.446 267 S N 3.079 118.776 115.700 -0.006 0.000 2.525 267 S HA 0.772 5.242 4.470 0.000 0.000 0.278 267 S C -0.426 174.092 174.600 -0.136 0.000 1.234 267 S CA -0.474 57.708 58.200 -0.029 0.000 1.058 267 S CB 0.785 64.016 63.200 0.052 0.000 0.983 267 S HN 0.988 nan 8.310 nan 0.000 0.495 268 M N 2.196 121.705 119.600 -0.152 0.000 2.413 268 M HA 0.513 4.993 4.480 0.000 0.000 0.287 268 M C -0.896 175.311 176.300 -0.156 0.000 1.186 268 M CA -0.418 54.758 55.300 -0.207 0.000 0.927 268 M CB 1.738 34.126 32.600 -0.354 0.000 1.715 268 M HN 0.777 nan 8.290 nan 0.000 0.478 269 G N 5.722 114.468 108.800 -0.090 0.000 2.393 269 G HA2 0.583 4.543 3.960 0.000 0.000 0.311 269 G HA3 0.583 4.543 3.960 0.000 0.000 0.311 269 G C -0.579 174.281 174.900 -0.066 0.000 1.067 269 G CA -0.570 44.498 45.100 -0.053 0.000 1.000 269 G HN 0.799 nan 8.290 nan 0.000 0.422 270 I N 0.310 120.813 120.570 -0.112 0.000 3.170 270 I HA 0.650 4.820 4.170 0.000 0.000 0.312 270 I C -0.388 175.763 176.117 0.057 0.000 1.085 270 I CA -1.679 59.479 61.300 -0.237 0.000 0.999 270 I CB 1.650 39.022 38.000 -1.046 0.000 1.233 270 I HN 0.216 nan 8.210 nan 0.000 0.467 271 I N 2.029 122.698 120.570 0.165 0.000 2.618 271 I HA 0.095 4.265 4.170 0.000 0.000 0.284 271 I C 1.389 177.680 176.117 0.290 0.000 1.146 271 I CA 0.614 62.062 61.300 0.247 0.000 1.425 271 I CB 1.019 39.183 38.000 0.273 0.000 1.383 271 I HN 0.716 nan 8.210 nan 0.000 0.562 272 S N 4.159 120.046 115.700 0.313 0.000 2.368 272 S HA -0.190 4.280 4.470 0.000 0.000 0.226 272 S C 0.046 174.756 174.600 0.183 0.000 1.044 272 S CA 1.377 59.781 58.200 0.339 0.000 1.062 272 S CB -0.518 62.828 63.200 0.244 0.000 0.931 272 S HN 0.840 nan 8.310 nan 0.000 0.440 273 D N 1.117 121.610 120.400 0.155 0.000 8.216 273 D HA 0.072 4.713 4.640 0.000 0.000 0.154 273 D C 0.890 177.235 176.300 0.075 0.000 1.349 273 D CA 1.331 55.397 54.000 0.110 0.000 0.887 273 D CB -1.222 39.648 40.800 0.117 0.000 1.719 273 D HN 0.591 nan 8.370 nan 0.000 0.984 274 G N 1.351 110.176 108.800 0.042 0.000 2.154 274 G HA2 -0.263 3.698 3.960 0.000 0.000 0.186 274 G HA3 -0.263 3.698 3.960 0.000 0.000 0.186 274 G C 0.112 174.996 174.900 -0.027 0.000 1.000 274 G CA -0.494 44.611 45.100 0.010 0.000 0.664 274 G HN 0.508 nan 8.290 nan 0.000 0.513 275 N N 1.009 119.685 118.700 -0.040 0.000 2.353 275 N HA 0.187 4.928 4.740 0.000 0.000 0.248 275 N C 1.363 176.841 175.510 -0.054 0.000 1.240 275 N CA 0.905 53.913 53.050 -0.069 0.000 0.862 275 N CB 1.228 39.762 38.487 0.080 0.000 1.086 275 N HN 0.526 nan 8.380 nan 0.000 0.453 276 S N 1.040 116.655 115.700 -0.142 0.000 2.631 276 S HA 0.048 4.518 4.470 0.000 0.000 0.217 276 S C 0.184 174.555 174.600 -0.382 0.000 0.958 276 S CA -0.091 57.930 58.200 -0.299 0.000 0.920 276 S CB -0.240 62.713 63.200 -0.412 0.000 0.776 276 S HN 0.545 nan 8.310 nan 0.000 0.517 277 Y N 0.836 121.163 120.300 0.045 0.000 2.636 277 Y HA 0.462 5.012 4.550 0.000 0.000 0.260 277 Y C 1.685 177.591 175.900 0.009 0.000 1.177 277 Y CA -0.427 57.710 58.100 0.062 0.000 1.209 277 Y CB 0.433 39.001 38.460 0.181 0.000 1.166 277 Y HN 0.348 nan 8.280 nan 0.000 0.531 278 G N 0.098 108.960 108.800 0.103 0.000 2.159 278 G HA2 -0.258 3.702 3.960 0.000 0.000 0.256 278 G HA3 -0.258 3.702 3.960 0.000 0.000 0.256 278 G C -0.182 174.723 174.900 0.007 0.000 0.977 278 G CA 0.161 45.283 45.100 0.037 0.000 0.652 278 G HN 0.119 nan 8.290 nan 0.000 0.531 279 V N 2.330 122.259 119.914 0.024 0.000 2.509 279 V HA 0.472 4.592 4.120 0.000 0.000 0.284 279 V C -1.210 174.859 176.094 -0.041 0.000 1.047 279 V CA -1.507 60.734 62.300 -0.098 0.000 0.952 279 V CB 1.428 33.053 31.823 -0.331 0.000 0.988 279 V HN 0.152 nan 8.190 nan 0.000 0.469 280 P HA 0.138 nan 4.420 nan 0.000 0.270 280 P C -0.599 176.719 177.300 0.030 0.000 1.223 280 P CA -0.264 62.834 63.100 -0.003 0.000 0.785 280 P CB 0.533 32.234 31.700 0.002 0.000 0.923 281 D N 0.062 120.490 120.400 0.046 0.000 2.377 281 D HA 0.092 4.732 4.640 0.000 0.000 0.245 281 D C 0.383 176.733 176.300 0.083 0.000 1.196 281 D CA 0.481 54.523 54.000 0.070 0.000 0.962 281 D CB -0.170 40.665 40.800 0.058 0.000 1.127 281 D HN 0.483 nan 8.370 nan 0.000 0.471 282 D N -0.550 119.912 120.400 0.103 0.000 2.746 282 D HA -0.181 4.460 4.640 0.000 0.000 0.236 282 D C -1.383 174.985 176.300 0.114 0.000 1.129 282 D CA 0.599 54.665 54.000 0.110 0.000 0.691 282 D CB -1.149 39.711 40.800 0.100 0.000 1.077 282 D HN 0.215 nan 8.370 nan 0.000 0.432 283 L N -0.231 121.071 121.223 0.131 0.000 2.371 283 L HA 0.556 4.896 4.340 0.000 0.000 0.262 283 L C -0.037 176.936 176.870 0.171 0.000 1.006 283 L CA -1.250 53.669 54.840 0.133 0.000 0.818 283 L CB 1.745 43.888 42.059 0.141 0.000 1.354 283 L HN -0.012 nan 8.230 nan 0.000 0.415 284 L N 2.430 123.733 121.223 0.132 0.000 2.315 284 L HA 0.373 4.713 4.340 0.000 0.000 0.278 284 L C -1.350 175.599 176.870 0.132 0.000 1.088 284 L CA -0.015 54.901 54.840 0.127 0.000 0.899 284 L CB 0.109 42.211 42.059 0.071 0.000 1.277 284 L HN 0.392 nan 8.230 nan 0.000 0.431 285 Y N 2.344 122.640 120.300 -0.007 0.000 2.376 285 Y HA 0.367 4.917 4.550 0.000 0.000 0.340 285 Y C 0.257 175.983 175.900 -0.289 0.000 0.965 285 Y CA -0.502 57.496 58.100 -0.169 0.000 1.078 285 Y CB 1.948 40.243 38.460 -0.275 0.000 1.193 285 Y HN 0.423 nan 8.280 nan 0.000 0.452 286 S N 5.644 121.103 115.700 -0.401 0.000 2.510 286 S HA 0.470 4.940 4.470 0.000 0.000 0.279 286 S C -1.004 173.366 174.600 -0.384 0.000 1.284 286 S CA 0.084 58.100 58.200 -0.306 0.000 1.059 286 S CB -0.366 62.687 63.200 -0.246 0.000 0.901 286 S HN 0.545 nan 8.310 nan 0.000 0.491 287 F N 3.722 123.621 119.950 -0.086 0.000 2.691 287 F HA 0.583 5.110 4.527 0.000 0.000 0.334 287 F C -2.242 173.336 175.800 -0.369 0.000 1.107 287 F CA -2.394 55.484 58.000 -0.203 0.000 0.991 287 F CB 1.973 40.959 39.000 -0.022 0.000 1.400 287 F HN 0.349 nan 8.300 nan 0.000 0.503 288 P HA 0.306 nan 4.420 nan 0.000 0.293 288 P C -1.308 175.930 177.300 -0.103 0.000 1.313 288 P CA -0.167 62.780 63.100 -0.254 0.000 0.787 288 P CB 1.196 32.538 31.700 -0.597 0.000 0.910 289 V N 2.611 122.535 119.914 0.017 0.000 2.769 289 V HA 0.628 4.748 4.120 0.000 0.000 0.312 289 V C 0.377 176.559 176.094 0.147 0.000 1.061 289 V CA -0.483 61.863 62.300 0.078 0.000 0.931 289 V CB 2.184 34.039 31.823 0.054 0.000 1.010 289 V HN 0.372 nan 8.190 nan 0.000 0.433 290 T N 3.589 118.239 114.554 0.161 0.000 2.863 290 T HA 0.797 5.148 4.350 0.000 0.000 0.285 290 T C -0.811 173.990 174.700 0.168 0.000 1.009 290 T CA -0.171 62.023 62.100 0.157 0.000 0.989 290 T CB 1.022 69.966 68.868 0.127 0.000 1.004 290 T HN 0.491 nan 8.240 nan 0.000 0.455 291 I N 3.327 123.979 120.570 0.137 0.000 2.533 291 I HA 0.538 4.709 4.170 0.000 0.000 0.290 291 I C -0.401 175.765 176.117 0.081 0.000 1.056 291 I CA -0.731 60.647 61.300 0.129 0.000 1.057 291 I CB 1.918 40.005 38.000 0.145 0.000 1.240 291 I HN 0.195 nan 8.210 nan 0.000 0.423 292 K N 5.314 125.741 120.400 0.044 0.000 2.535 292 K HA 0.258 4.578 4.320 0.000 0.000 0.250 292 K C -1.330 175.254 176.600 -0.026 0.000 0.948 292 K CA -0.411 55.885 56.287 0.014 0.000 0.796 292 K CB 1.503 34.009 32.500 0.009 0.000 1.216 292 K HN 0.649 nan 8.250 nan 0.000 0.432 293 D N 4.000 124.372 120.400 -0.047 0.000 2.689 293 D HA -0.183 4.457 4.640 0.000 0.000 0.237 293 D C -0.331 175.898 176.300 -0.119 0.000 1.148 293 D CA 1.416 55.357 54.000 -0.099 0.000 0.656 293 D CB -0.801 39.941 40.800 -0.097 0.000 1.050 293 D HN 0.880 nan 8.370 nan 0.000 0.426 294 K N -2.845 117.500 120.400 -0.092 0.000 3.274 294 K HA -0.229 4.091 4.320 0.000 0.000 0.305 294 K C -0.351 176.238 176.600 -0.019 0.000 1.225 294 K CA 1.659 57.912 56.287 -0.058 0.000 0.904 294 K CB -1.608 30.786 32.500 -0.176 0.000 1.227 294 K HN 0.453 nan 8.250 nan 0.000 0.453 295 T N 1.138 115.658 114.554 -0.057 0.000 2.786 295 T HA 0.414 4.764 4.350 0.000 0.000 0.283 295 T C 0.042 174.679 174.700 -0.104 0.000 0.992 295 T CA -0.914 61.086 62.100 -0.167 0.000 0.954 295 T CB 0.610 69.356 68.868 -0.204 0.000 0.934 295 T HN 0.314 nan 8.240 nan 0.000 0.440 296 W N 2.089 123.399 121.300 0.018 0.000 2.303 296 W HA 0.721 5.381 4.660 0.000 0.000 0.334 296 W C -0.584 175.941 176.519 0.009 0.000 1.197 296 W CA -1.090 56.265 57.345 0.017 0.000 1.262 296 W CB 0.703 30.178 29.460 0.025 0.000 1.153 296 W HN 0.463 nan 8.180 nan 0.000 0.596 297 K N 2.477 123.091 120.400 0.358 0.000 2.443 297 K HA 0.431 4.751 4.320 0.000 0.000 0.252 297 K C -0.952 175.801 176.600 0.255 0.000 0.933 297 K CA -0.906 55.517 56.287 0.226 0.000 0.792 297 K CB 2.027 34.576 32.500 0.080 0.000 1.185 297 K HN 0.559 nan 8.250 nan 0.000 0.425 298 I N 3.159 123.861 120.570 0.220 0.000 2.575 298 I HA 0.038 4.208 4.170 0.000 0.000 0.285 298 I C 0.129 176.280 176.117 0.056 0.000 1.085 298 I CA -0.572 60.793 61.300 0.108 0.000 1.403 298 I CB 1.354 39.368 38.000 0.024 0.000 1.409 298 I HN 0.226 nan 8.210 nan 0.000 0.557 299 V N 6.312 126.210 119.914 -0.028 0.000 2.470 299 V HA 0.115 4.235 4.120 0.000 0.000 0.276 299 V C 0.227 176.396 176.094 0.125 0.000 1.040 299 V CA -0.056 62.186 62.300 -0.098 0.000 1.008 299 V CB 0.566 32.086 31.823 -0.505 0.000 0.990 299 V HN 0.690 nan 8.190 nan 0.000 0.477 300 E N 2.523 122.771 120.200 0.080 0.000 2.249 300 E HA 0.651 5.001 4.350 0.000 0.000 0.263 300 E C 0.916 177.533 176.600 0.028 0.000 0.950 300 E CA 0.220 56.655 56.400 0.057 0.000 0.827 300 E CB 1.659 31.314 29.700 -0.076 0.000 1.220 300 E HN 0.833 nan 8.360 nan 0.000 0.411 301 G N 1.177 109.947 108.800 -0.050 0.000 2.162 301 G HA2 -0.271 3.690 3.960 0.000 0.000 0.260 301 G HA3 -0.271 3.690 3.960 0.000 0.000 0.260 301 G C -0.051 174.899 174.900 0.084 0.000 0.976 301 G CA 0.003 45.099 45.100 -0.006 0.000 0.655 301 G HN 0.341 nan 8.290 nan 0.000 0.533 302 L N 2.400 123.739 121.223 0.193 0.000 2.407 302 L HA 0.272 4.612 4.340 0.000 0.000 0.282 302 L C -1.463 175.578 176.870 0.284 0.000 1.110 302 L CA -1.728 53.157 54.840 0.074 0.000 0.863 302 L CB 0.267 42.202 42.059 -0.207 0.000 1.207 302 L HN -0.022 nan 8.230 nan 0.000 0.454 303 P HA 0.030 nan 4.420 nan 0.000 0.262 303 P C -0.510 176.999 177.300 0.348 0.000 1.182 303 P CA 0.222 63.488 63.100 0.277 0.000 0.761 303 P CB 0.717 32.553 31.700 0.225 0.000 0.795 304 I N 4.006 124.724 120.570 0.246 0.000 2.359 304 I HA 0.151 4.321 4.170 0.000 0.000 0.284 304 I C 0.644 176.833 176.117 0.121 0.000 1.018 304 I CA -0.495 60.919 61.300 0.191 0.000 1.173 304 I CB 0.470 38.551 38.000 0.135 0.000 1.326 304 I HN 0.207 nan 8.210 nan 0.000 0.462 305 N N 4.349 123.122 118.700 0.120 0.000 2.229 305 N HA 0.037 4.777 4.740 0.000 0.000 0.242 305 N C 0.522 176.080 175.510 0.080 0.000 1.327 305 N CA -0.286 52.817 53.050 0.089 0.000 0.896 305 N CB 0.351 38.891 38.487 0.088 0.000 1.129 305 N HN 0.381 nan 8.380 nan 0.000 0.490 306 D N -0.728 119.717 120.400 0.076 0.000 2.091 306 D HA -0.080 4.560 4.640 0.000 0.000 0.199 306 D C 1.469 177.798 176.300 0.049 0.000 0.980 306 D CA 0.775 54.805 54.000 0.049 0.000 0.831 306 D CB -0.471 40.354 40.800 0.042 0.000 0.987 306 D HN 0.470 nan 8.370 nan 0.000 0.460 307 F N 1.832 121.750 119.950 -0.053 0.000 2.115 307 F HA -0.309 4.218 4.527 0.000 0.000 0.300 307 F C 2.161 177.858 175.800 -0.171 0.000 1.092 307 F CA 1.792 59.743 58.000 -0.083 0.000 1.245 307 F CB -0.139 38.844 39.000 -0.029 0.000 0.995 307 F HN -0.110 nan 8.300 nan 0.000 0.481 308 S N 0.522 116.306 115.700 0.140 0.000 2.387 308 S HA -0.108 4.362 4.470 0.000 0.000 0.226 308 S C 1.899 176.373 174.600 -0.211 0.000 1.026 308 S CA 0.948 59.146 58.200 -0.003 0.000 0.972 308 S CB -0.422 62.966 63.200 0.313 0.000 0.814 308 S HN 0.418 nan 8.310 nan 0.000 0.477 309 R N 1.385 121.806 120.500 -0.131 0.000 2.083 309 R HA -0.058 4.283 4.340 0.000 0.000 0.237 309 R C 2.355 178.532 176.300 -0.204 0.000 1.137 309 R CA 1.158 57.170 56.100 -0.146 0.000 0.951 309 R CB -0.439 29.814 30.300 -0.079 0.000 0.851 309 R HN 0.463 nan 8.270 nan 0.000 0.434 310 E N 1.111 121.167 120.200 -0.239 0.000 2.065 310 E HA -0.231 4.119 4.350 0.000 0.000 0.201 310 E C 1.916 178.310 176.600 -0.344 0.000 1.016 310 E CA 1.573 57.807 56.400 -0.276 0.000 0.818 310 E CB 0.058 29.557 29.700 -0.335 0.000 0.749 310 E HN 0.287 nan 8.360 nan 0.000 0.453 311 K N -0.358 119.717 120.400 -0.541 0.000 2.057 311 K HA -0.069 4.251 4.320 0.000 0.000 0.206 311 K C 2.274 178.685 176.600 -0.314 0.000 1.050 311 K CA 1.110 57.039 56.287 -0.596 0.000 0.935 311 K CB -0.135 31.631 32.500 -1.224 0.000 0.715 311 K HN 0.172 nan 8.250 nan 0.000 0.439 312 M N 0.812 120.254 119.600 -0.263 0.000 2.175 312 M HA -0.154 4.326 4.480 0.000 0.000 0.264 312 M C 1.318 177.621 176.300 0.006 0.000 1.063 312 M CA 1.348 56.606 55.300 -0.071 0.000 1.119 312 M CB -0.114 32.364 32.600 -0.204 0.000 1.377 312 M HN -0.002 nan 8.290 nan 0.000 0.415 313 D N 0.277 120.629 120.400 -0.080 0.000 2.149 313 D HA -0.080 4.561 4.640 0.000 0.000 0.201 313 D C 1.889 178.165 176.300 -0.040 0.000 0.972 313 D CA 0.854 54.823 54.000 -0.052 0.000 0.835 313 D CB -0.176 40.583 40.800 -0.070 0.000 0.966 313 D HN 0.138 nan 8.370 nan 0.000 0.476 314 L N 0.765 121.939 121.223 -0.081 0.000 2.042 314 L HA -0.141 4.199 4.340 0.000 0.000 0.210 314 L C 2.296 179.142 176.870 -0.040 0.000 1.076 314 L CA 1.736 56.529 54.840 -0.079 0.000 0.749 314 L CB -1.140 40.840 42.059 -0.131 0.000 0.893 314 L HN 0.009 nan 8.230 nan 0.000 0.432 315 T N -1.548 112.999 114.554 -0.012 0.000 2.942 315 T HA 0.018 4.368 4.350 0.000 0.000 0.265 315 T C 1.666 176.429 174.700 0.106 0.000 1.062 315 T CA 0.865 62.971 62.100 0.009 0.000 1.139 315 T CB -0.064 68.778 68.868 -0.045 0.000 0.883 315 T HN 0.427 nan 8.240 nan 0.000 0.468 316 A N 0.685 123.637 122.820 0.221 0.000 2.209 316 A HA 0.116 4.436 4.320 0.000 0.000 0.212 316 A C 2.133 179.768 177.584 0.084 0.000 1.158 316 A CA 1.211 53.390 52.037 0.238 0.000 0.742 316 A CB -0.349 18.725 19.000 0.124 0.000 0.790 316 A HN 0.539 nan 8.150 nan 0.000 0.472 317 K N -0.044 120.379 120.400 0.038 0.000 2.166 317 K HA -0.030 4.290 4.320 0.000 0.000 0.201 317 K C 1.874 178.469 176.600 -0.009 0.000 1.052 317 K CA 1.042 57.331 56.287 0.005 0.000 0.969 317 K CB -0.129 32.363 32.500 -0.012 0.000 0.761 317 K HN 0.502 nan 8.250 nan 0.000 0.459 318 E N 1.111 121.302 120.200 -0.016 0.000 2.072 318 E HA -0.162 4.188 4.350 0.000 0.000 0.191 318 E C 2.048 178.628 176.600 -0.034 0.000 0.985 318 E CA 0.890 57.269 56.400 -0.035 0.000 0.801 318 E CB -0.034 29.636 29.700 -0.049 0.000 0.750 318 E HN 0.300 nan 8.360 nan 0.000 0.452 319 L N 0.584 121.801 121.223 -0.009 0.000 2.013 319 L HA -0.233 4.107 4.340 0.000 0.000 0.212 319 L C 2.787 179.640 176.870 -0.028 0.000 1.073 319 L CA 1.427 56.263 54.840 -0.007 0.000 0.753 319 L CB -0.876 41.226 42.059 0.072 0.000 0.890 319 L HN 0.240 nan 8.230 nan 0.000 0.432 320 A N -0.269 122.546 122.820 -0.008 0.000 1.877 320 A HA -0.225 4.095 4.320 0.000 0.000 0.216 320 A C 2.190 179.749 177.584 -0.041 0.000 1.186 320 A CA 1.682 53.708 52.037 -0.019 0.000 0.620 320 A CB -0.542 18.458 19.000 0.000 0.000 0.822 320 A HN 0.440 nan 8.150 nan 0.000 0.443 321 E N -0.592 119.587 120.200 -0.036 0.000 2.048 321 E HA -0.267 4.084 4.350 0.000 0.000 0.202 321 E C 2.094 178.657 176.600 -0.061 0.000 1.021 321 E CA 1.700 58.076 56.400 -0.040 0.000 0.825 321 E CB -0.212 29.464 29.700 -0.040 0.000 0.756 321 E HN 0.731 nan 8.360 nan 0.000 0.454 322 E N 0.354 120.505 120.200 -0.081 0.000 2.118 322 E HA -0.213 4.138 4.350 0.000 0.000 0.195 322 E C 2.103 178.597 176.600 -0.176 0.000 0.992 322 E CA 0.868 57.200 56.400 -0.114 0.000 0.804 322 E CB 0.040 29.673 29.700 -0.112 0.000 0.741 322 E HN 0.080 nan 8.360 nan 0.000 0.458 323 K N 0.676 120.949 120.400 -0.211 0.000 2.026 323 K HA -0.204 4.116 4.320 0.000 0.000 0.208 323 K C 1.920 178.322 176.600 -0.330 0.000 1.048 323 K CA 1.535 57.589 56.287 -0.389 0.000 0.929 323 K CB 0.043 32.376 32.500 -0.278 0.000 0.713 323 K HN 0.140 nan 8.250 nan 0.000 0.439 324 E N -0.419 119.707 120.200 -0.122 0.000 2.070 324 E HA -0.190 4.161 4.350 0.000 0.000 0.197 324 E C 1.967 178.569 176.600 0.004 0.000 1.004 324 E CA 1.904 58.293 56.400 -0.018 0.000 0.805 324 E CB -0.248 29.453 29.700 0.003 0.000 0.744 324 E HN 0.331 nan 8.360 nan 0.000 0.451 325 T N 1.129 115.664 114.554 -0.032 0.000 2.746 325 T HA -0.160 4.190 4.350 0.000 0.000 0.267 325 T C 2.023 176.747 174.700 0.040 0.000 1.039 325 T CA 1.299 63.399 62.100 -0.001 0.000 1.142 325 T CB -0.272 68.568 68.868 -0.046 0.000 0.866 325 T HN 0.293 nan 8.240 nan 0.000 0.444 326 A N 1.714 124.507 122.820 -0.043 0.000 1.845 326 A HA 0.013 4.333 4.320 0.000 0.000 0.215 326 A C 1.763 179.506 177.584 0.266 0.000 1.195 326 A CA 1.205 53.253 52.037 0.018 0.000 0.616 326 A CB -0.976 17.919 19.000 -0.175 0.000 0.832 326 A HN 0.438 nan 8.150 nan 0.000 0.443 327 F N 0.384 120.382 119.950 0.080 0.000 2.664 327 F HA 0.031 4.558 4.527 0.000 0.000 0.297 327 F C 2.065 177.908 175.800 0.071 0.000 1.164 327 F CA 0.806 58.847 58.000 0.069 0.000 1.472 327 F CB -0.743 38.282 39.000 0.041 0.000 1.108 327 F HN 0.485 nan 8.300 nan 0.000 0.596 328 E N -1.028 119.333 120.200 0.269 0.000 2.251 328 E HA -0.074 4.276 4.350 0.000 0.000 0.194 328 E C 2.056 178.762 176.600 0.177 0.000 0.964 328 E CA 0.034 56.543 56.400 0.181 0.000 0.868 328 E CB -0.110 29.675 29.700 0.142 0.000 0.828 328 E HN 0.287 nan 8.360 nan 0.000 0.481 329 F N 1.305 121.304 119.950 0.082 0.000 2.146 329 F HA -0.102 4.425 4.527 0.000 0.000 0.298 329 F C 1.839 177.682 175.800 0.070 0.000 1.096 329 F CA 1.163 59.202 58.000 0.064 0.000 1.275 329 F CB 0.129 39.163 39.000 0.057 0.000 1.008 329 F HN -0.017 nan 8.300 nan 0.000 0.480 330 L N -0.589 120.749 121.223 0.191 0.000 2.131 330 L HA -0.167 4.173 4.340 0.000 0.000 0.210 330 L C 1.385 178.251 176.870 -0.006 0.000 1.092 330 L CA 1.329 56.227 54.840 0.097 0.000 0.759 330 L CB -0.704 41.467 42.059 0.188 0.000 0.903 330 L HN 0.104 nan 8.230 nan 0.000 0.435 331 S N -1.730 113.974 115.700 0.006 0.000 2.537 331 S HA 0.197 4.667 4.470 0.000 0.000 0.246 331 S C 0.264 174.838 174.600 -0.043 0.000 1.036 331 S CA -0.370 57.817 58.200 -0.023 0.000 1.041 331 S CB 0.522 63.717 63.200 -0.009 0.000 0.799 331 S HN 0.272 nan 8.310 nan 0.000 0.456 332 S N 0.727 116.369 115.700 -0.097 0.000 2.806 332 S HA 0.969 5.439 4.470 0.000 0.000 0.315 332 S C -0.633 173.865 174.600 -0.170 0.000 1.127 332 S CA -0.070 58.059 58.200 -0.117 0.000 0.918 332 S CB 1.683 64.810 63.200 -0.123 0.000 1.240 332 S HN 0.641 nan 8.310 nan 0.000 0.552 333 A N 0.000 122.732 122.820 -0.147 0.000 2.254 333 A HA 0.000 4.320 4.320 0.000 0.000 0.244 333 A CA 0.000 51.955 52.037 -0.137 0.000 0.836 333 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486