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 3mo1_1_B DATA FIRST_RESID 0 DATA SEQUENCE LQIQLVQSGP ELKKPGETVK IScKASGYTF TDYSVHWVKQ VPGKGLKWMG DATA SEQUENCE WITETGEPTY ADDFKGRFAF SLESSASTAY LELKNEDTAT YFcALGWXXX DATA SEQUENCE XLHWGLGTTL TVSSASTKGP SVFPLAPSSK SXXTSGGTAA LGcLVKDYFP DATA SEQUENCE EPVTVXSWXX XXNSGALTSG XVHTFPAVLQ SXSGLYSLSS VVTVPSSSLG DATA SEQUENCE TXXQXTYIcN VNHKPSNTKV DKRVEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.874 176.870 0.006 0.000 1.165 0 L CA 0.000 54.852 54.840 0.020 0.000 0.813 0 L CB 0.000 42.082 42.059 0.038 0.000 0.961 1 Q N 2.740 122.542 119.800 0.002 0.000 2.295 1 Q HA 0.548 4.888 4.340 0.000 0.000 0.259 1 Q C -0.557 175.419 176.000 -0.041 0.000 0.976 1 Q CA 0.164 55.955 55.803 -0.020 0.000 0.923 1 Q CB 0.704 29.442 28.738 0.000 0.000 1.185 1 Q HN 0.499 nan 8.270 nan 0.000 0.410 2 I N 4.226 124.705 120.570 -0.151 0.000 2.683 2 I HA -0.060 4.110 4.170 0.000 0.000 0.286 2 I C 0.301 176.282 176.117 -0.226 0.000 1.175 2 I CA 0.658 61.798 61.300 -0.267 0.000 1.429 2 I CB 0.334 37.897 38.000 -0.728 0.000 1.371 2 I HN 0.501 nan 8.210 nan 0.000 0.569 3 Q N 7.270 127.057 119.800 -0.023 0.000 2.304 3 Q HA 0.552 4.892 4.340 0.000 0.000 0.270 3 Q C -1.320 174.758 176.000 0.130 0.000 1.035 3 Q CA -0.733 55.108 55.803 0.064 0.000 0.781 3 Q CB 2.904 31.684 28.738 0.070 0.000 1.261 3 Q HN 0.551 nan 8.270 nan 0.000 0.444 4 L N 2.827 124.149 121.223 0.164 0.000 2.353 4 L HA 0.464 4.804 4.340 0.000 0.000 0.270 4 L C -0.631 176.310 176.870 0.118 0.000 1.003 4 L CA -0.826 54.101 54.840 0.145 0.000 0.862 4 L CB 1.561 43.706 42.059 0.143 0.000 1.221 4 L HN 0.271 nan 8.230 nan 0.000 0.430 5 V N 3.414 123.378 119.914 0.084 0.000 2.406 5 V HA 0.291 4.411 4.120 0.000 0.000 0.272 5 V C 0.152 176.286 176.094 0.067 0.000 1.043 5 V CA -0.424 61.918 62.300 0.070 0.000 0.915 5 V CB 1.300 33.150 31.823 0.046 0.000 0.988 5 V HN 0.724 nan 8.190 nan 0.000 0.466 6 Q N 2.271 122.120 119.800 0.081 0.000 2.248 6 Q HA 0.522 4.862 4.340 0.000 0.000 0.263 6 Q C 0.192 176.238 176.000 0.077 0.000 1.007 6 Q CA -0.623 55.238 55.803 0.096 0.000 0.877 6 Q CB 2.041 30.853 28.738 0.123 0.000 1.315 6 Q HN 0.869 nan 8.270 nan 0.000 0.454 7 S N -0.083 115.668 115.700 0.085 0.000 2.596 7 S HA 0.376 4.846 4.470 0.000 0.000 0.260 7 S C 0.519 175.145 174.600 0.044 0.000 1.336 7 S CA -0.510 57.727 58.200 0.062 0.000 0.993 7 S CB 0.514 63.757 63.200 0.072 0.000 0.923 7 S HN 0.702 nan 8.310 nan 0.000 0.567 8 G N 0.145 108.958 108.800 0.022 0.000 2.616 8 G HA2 0.511 4.471 3.960 0.000 0.000 0.268 8 G HA3 0.511 4.471 3.960 0.000 0.000 0.268 8 G C -2.850 172.046 174.900 -0.007 0.000 1.213 8 G CA -1.702 43.399 45.100 0.002 0.000 0.926 8 G HN 0.581 nan 8.290 nan 0.000 0.523 9 P HA 0.139 nan 4.420 nan 0.000 0.265 9 P C -0.471 176.801 177.300 -0.046 0.000 1.193 9 P CA 0.515 63.593 63.100 -0.036 0.000 0.765 9 P CB 0.674 32.334 31.700 -0.065 0.000 0.823 10 E N 1.119 121.302 120.200 -0.029 0.000 2.317 10 E HA 0.489 4.839 4.350 0.000 0.000 0.270 10 E C -1.269 175.315 176.600 -0.027 0.000 0.885 10 E CA -1.028 55.354 56.400 -0.031 0.000 0.760 10 E CB 2.074 31.766 29.700 -0.014 0.000 1.227 10 E HN 0.199 nan 8.360 nan 0.000 0.434 11 L N 2.534 123.740 121.223 -0.029 0.000 2.296 11 L HA 0.476 4.816 4.340 0.000 0.000 0.286 11 L C -1.308 175.575 176.870 0.022 0.000 1.023 11 L CA -0.272 54.563 54.840 -0.008 0.000 0.812 11 L CB 0.671 42.722 42.059 -0.014 0.000 1.223 11 L HN 0.291 nan 8.230 nan 0.000 0.421 12 K N 4.094 124.516 120.400 0.037 0.000 2.435 12 K HA 0.496 4.816 4.320 0.000 0.000 0.251 12 K C -0.992 175.639 176.600 0.051 0.000 0.954 12 K CA -0.837 55.468 56.287 0.031 0.000 0.820 12 K CB 2.097 34.602 32.500 0.008 0.000 1.292 12 K HN 0.534 nan 8.250 nan 0.000 0.436 13 K N 1.690 122.114 120.400 0.040 0.000 2.118 13 K HA 0.321 4.641 4.320 0.000 0.000 0.264 13 K C -2.360 174.255 176.600 0.026 0.000 1.000 13 K CA -1.794 54.519 56.287 0.043 0.000 0.929 13 K CB 0.302 32.822 32.500 0.034 0.000 1.021 13 K HN 0.185 nan 8.250 nan 0.000 0.463 14 P HA -0.108 nan 4.420 nan 0.000 0.261 14 P C 0.553 177.851 177.300 -0.002 0.000 1.173 14 P CA 1.067 64.177 63.100 0.016 0.000 0.760 14 P CB 0.409 32.122 31.700 0.022 0.000 0.783 15 G N 1.751 110.540 108.800 -0.019 0.000 2.241 15 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 15 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 15 G C 0.241 175.115 174.900 -0.044 0.000 0.998 15 G CA -0.206 44.874 45.100 -0.033 0.000 0.621 15 G HN 0.537 nan 8.290 nan 0.000 0.519 16 E N 0.277 120.454 120.200 -0.038 0.000 2.405 16 E HA 0.545 4.895 4.350 0.000 0.000 0.253 16 E C -0.118 176.438 176.600 -0.072 0.000 1.257 16 E CA 0.208 56.580 56.400 -0.046 0.000 0.960 16 E CB 0.534 30.217 29.700 -0.029 0.000 1.077 16 E HN 0.131 nan 8.360 nan 0.000 0.512 17 T N 0.588 115.095 114.554 -0.077 0.000 2.856 17 T HA 0.428 4.778 4.350 0.000 0.000 0.283 17 T C -1.131 173.512 174.700 -0.095 0.000 1.008 17 T CA -0.554 61.483 62.100 -0.104 0.000 0.997 17 T CB 1.520 70.325 68.868 -0.105 0.000 0.992 17 T HN 0.137 nan 8.240 nan 0.000 0.454 18 V N 2.854 122.697 119.914 -0.118 0.000 2.823 18 V HA 0.733 4.853 4.120 0.000 0.000 0.312 18 V C -1.117 174.907 176.094 -0.116 0.000 1.072 18 V CA -0.836 61.404 62.300 -0.101 0.000 0.937 18 V CB 2.005 33.773 31.823 -0.093 0.000 1.013 18 V HN 0.807 nan 8.190 nan 0.000 0.430 19 K N 5.959 126.311 120.400 -0.079 0.000 2.502 19 K HA 0.628 4.948 4.320 0.000 0.000 0.254 19 K C -1.480 175.126 176.600 0.009 0.000 0.947 19 K CA -0.539 55.714 56.287 -0.057 0.000 0.834 19 K CB 1.441 33.900 32.500 -0.068 0.000 1.112 19 K HN 0.682 nan 8.250 nan 0.000 0.427 20 I N 3.114 123.687 120.570 0.005 0.000 2.412 20 I HA 0.241 4.411 4.170 0.000 0.000 0.296 20 I C 0.064 176.292 176.117 0.185 0.000 0.987 20 I CA -0.622 60.713 61.300 0.059 0.000 1.180 20 I CB 2.008 39.996 38.000 -0.021 0.000 1.340 20 I HN 0.642 nan 8.210 nan 0.000 0.455 21 S N 4.295 120.118 115.700 0.205 0.000 2.578 21 S HA 0.601 5.071 4.470 0.000 0.000 0.301 21 S C -0.738 173.957 174.600 0.159 0.000 1.091 21 S CA -0.745 57.542 58.200 0.145 0.000 1.032 21 S CB 1.947 65.204 63.200 0.095 0.000 1.064 21 S HN 0.757 nan 8.310 nan 0.000 0.508 22 c N 2.844 121.488 118.600 0.072 0.000 2.547 22 c HA 0.561 5.131 4.570 0.000 0.000 0.327 22 c C -0.806 173.263 174.090 -0.035 0.000 1.076 22 c CA -0.584 55.781 56.329 0.059 0.000 1.390 22 c CB -0.742 41.786 42.510 0.030 0.000 1.918 22 c HN 0.989 nan 8.230 nan 0.000 0.438 23 K N 4.235 124.616 120.400 -0.032 0.000 2.234 23 K HA 0.646 4.966 4.320 0.000 0.000 0.277 23 K C -0.002 176.587 176.600 -0.018 0.000 1.038 23 K CA 0.051 56.291 56.287 -0.078 0.000 0.888 23 K CB 1.578 34.039 32.500 -0.065 0.000 1.091 23 K HN 0.757 nan 8.250 nan 0.000 0.467 24 A N 2.263 125.054 122.820 -0.049 0.000 2.290 24 A HA 0.550 4.870 4.320 0.000 0.000 0.310 24 A C -0.279 177.283 177.584 -0.038 0.000 1.202 24 A CA -0.459 51.631 52.037 0.088 0.000 0.837 24 A CB 0.573 19.730 19.000 0.262 0.000 1.139 24 A HN 0.723 nan 8.150 nan 0.000 0.509 25 S N 0.759 116.497 115.700 0.063 0.000 2.579 25 S HA 0.742 5.212 4.470 0.000 0.000 0.272 25 S C 0.396 175.065 174.600 0.115 0.000 1.141 25 S CA 0.126 58.329 58.200 0.005 0.000 0.843 25 S CB 1.246 64.446 63.200 -0.000 0.000 1.122 25 S HN 2.574 nan 8.310 nan 0.000 0.468 26 G N 0.150 108.990 108.800 0.066 0.000 2.141 26 G HA2 -0.075 3.885 3.960 0.000 0.000 0.242 26 G HA3 -0.075 3.885 3.960 0.000 0.000 0.242 26 G C -0.301 174.731 174.900 0.220 0.000 0.982 26 G CA 0.959 46.126 45.100 0.111 0.000 0.662 26 G HN 2.200 nan 8.290 nan 0.000 0.527 27 Y N -2.666 117.649 120.300 0.025 0.000 2.750 27 Y HA 0.671 5.221 4.550 0.000 0.000 0.335 27 Y C -0.154 175.804 175.900 0.097 0.000 1.252 27 Y CA -0.932 57.207 58.100 0.066 0.000 1.064 27 Y CB 0.212 38.728 38.460 0.093 0.000 1.321 27 Y HN 0.214 nan 8.280 nan 0.000 0.451 28 T N 3.580 118.163 114.554 0.048 0.000 2.738 28 T HA 0.085 4.435 4.350 0.000 0.000 0.293 28 T C 0.549 175.165 174.700 -0.140 0.000 0.913 28 T CA -0.067 61.990 62.100 -0.070 0.000 1.103 28 T CB -0.090 68.770 68.868 -0.013 0.000 0.880 28 T HN 0.618 nan 8.240 nan 0.000 0.526 29 F N 3.967 123.667 119.950 -0.418 0.000 2.120 29 F HA -0.186 4.341 4.527 0.000 0.000 0.300 29 F C 2.501 178.272 175.800 -0.049 0.000 1.095 29 F CA 1.985 59.789 58.000 -0.327 0.000 1.249 29 F CB -0.611 38.242 39.000 -0.245 0.000 0.995 29 F HN 0.609 nan 8.300 nan 0.000 0.480 30 T N -3.431 111.066 114.554 -0.095 0.000 3.160 30 T HA -0.018 4.332 4.350 0.000 0.000 0.257 30 T C 1.300 175.886 174.700 -0.190 0.000 1.147 30 T CA 0.834 62.835 62.100 -0.164 0.000 1.064 30 T CB -0.402 68.435 68.868 -0.052 0.000 0.949 30 T HN 0.141 nan 8.240 nan 0.000 0.526 31 D N 0.254 120.514 120.400 -0.234 0.000 2.249 31 D HA 0.145 4.785 4.640 0.000 0.000 0.205 31 D C -0.527 175.347 176.300 -0.711 0.000 0.962 31 D CA 0.717 54.414 54.000 -0.504 0.000 0.860 31 D CB 0.145 40.525 40.800 -0.700 0.000 0.955 31 D HN 0.528 nan 8.370 nan 0.000 0.505 32 Y N -0.368 119.908 120.300 -0.042 0.000 2.442 32 Y HA 0.395 4.945 4.550 0.000 0.000 0.344 32 Y C 0.403 176.229 175.900 -0.122 0.000 0.976 32 Y CA -1.091 56.950 58.100 -0.098 0.000 1.040 32 Y CB 1.575 39.950 38.460 -0.142 0.000 1.228 32 Y HN -0.398 nan 8.280 nan 0.000 0.451 33 S N 1.165 116.908 115.700 0.072 0.000 2.579 33 S HA 0.379 4.849 4.470 0.000 0.000 0.275 33 S C -0.409 174.239 174.600 0.080 0.000 1.345 33 S CA -0.605 57.650 58.200 0.092 0.000 1.031 33 S CB 0.613 63.916 63.200 0.172 0.000 0.892 33 S HN 0.368 nan 8.310 nan 0.000 0.529 34 V N 3.754 123.679 119.914 0.018 0.000 2.384 34 V HA 0.324 4.444 4.120 0.000 0.000 0.287 34 V C 0.006 175.964 176.094 -0.226 0.000 1.020 34 V CA -0.581 61.644 62.300 -0.125 0.000 0.850 34 V CB 0.826 32.531 31.823 -0.195 0.000 0.987 34 V HN 0.825 nan 8.190 nan 0.000 0.436 35 H N 2.496 121.312 119.070 -0.422 0.000 2.544 35 H HA 0.419 4.975 4.556 0.000 0.000 0.342 35 H C -1.407 173.458 175.328 -0.772 0.000 1.185 35 H CA -0.537 55.269 56.048 -0.405 0.000 1.264 35 H CB 2.036 31.715 29.762 -0.139 0.000 1.607 35 H HN 0.566 nan 8.280 nan 0.000 0.550 36 W N 0.939 121.990 121.300 -0.415 0.000 2.739 36 W HA 0.449 5.109 4.660 0.000 0.000 0.331 36 W C -1.064 175.284 176.519 -0.285 0.000 1.049 36 W CA -0.501 56.633 57.345 -0.352 0.000 1.234 36 W CB 1.652 30.809 29.460 -0.506 0.000 1.404 36 W HN 0.145 nan 8.180 nan 0.000 0.477 37 V N 3.150 123.142 119.914 0.130 0.000 2.656 37 V HA 0.413 4.533 4.120 0.000 0.000 0.307 37 V C -0.432 175.823 176.094 0.268 0.000 1.051 37 V CA -1.571 60.824 62.300 0.159 0.000 0.893 37 V CB 1.831 33.745 31.823 0.153 0.000 0.999 37 V HN 0.411 nan 8.190 nan 0.000 0.426 38 K N 3.582 124.068 120.400 0.144 0.000 2.240 38 K HA 0.505 4.825 4.320 0.000 0.000 0.271 38 K C -0.614 176.045 176.600 0.098 0.000 1.018 38 K CA -0.458 55.812 56.287 -0.028 0.000 0.874 38 K CB 1.241 33.741 32.500 -0.000 0.000 1.098 38 K HN 0.778 nan 8.250 nan 0.000 0.458 39 Q N 4.482 124.320 119.800 0.063 0.000 2.368 39 Q HA 0.233 4.573 4.340 0.000 0.000 0.263 39 Q C -0.493 175.527 176.000 0.034 0.000 1.009 39 Q CA -0.920 54.970 55.803 0.146 0.000 0.818 39 Q CB 1.412 30.347 28.738 0.328 0.000 1.239 39 Q HN 0.588 nan 8.270 nan 0.000 0.464 40 V N 2.177 122.125 119.914 0.056 0.000 3.003 40 V HA 0.314 4.434 4.120 0.000 0.000 0.305 40 V C -1.982 174.144 176.094 0.053 0.000 1.078 40 V CA -1.326 61.001 62.300 0.046 0.000 1.083 40 V CB 0.470 32.336 31.823 0.071 0.000 1.039 40 V HN 0.746 nan 8.190 nan 0.000 0.481 41 P HA -0.084 nan 4.420 nan 0.000 0.217 41 P C 1.564 178.898 177.300 0.056 0.000 1.148 41 P CA 2.055 65.188 63.100 0.054 0.000 0.834 41 P CB -0.127 31.610 31.700 0.062 0.000 0.783 42 G N -1.130 107.705 108.800 0.058 0.000 2.559 42 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 42 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 42 G C 0.766 175.697 174.900 0.051 0.000 1.126 42 G CA 0.566 45.698 45.100 0.054 0.000 0.778 42 G HN 0.092 nan 8.290 nan 0.000 0.543 43 K N -1.976 118.459 120.400 0.058 0.000 3.556 43 K HA -0.114 4.206 4.320 0.000 0.000 0.272 43 K C 1.155 177.793 176.600 0.064 0.000 1.243 43 K CA 0.789 57.110 56.287 0.057 0.000 0.981 43 K CB -2.080 30.441 32.500 0.035 0.000 1.319 43 K HN 0.589 nan 8.250 nan 0.000 0.505 44 G N 1.475 110.318 108.800 0.072 0.000 2.484 44 G HA2 0.369 4.329 3.960 0.000 0.000 0.235 44 G HA3 0.369 4.329 3.960 0.000 0.000 0.235 44 G C 0.041 175.013 174.900 0.120 0.000 1.282 44 G CA -0.182 44.969 45.100 0.086 0.000 0.857 44 G HN 0.061 nan 8.290 nan 0.000 0.571 45 L N 1.245 122.553 121.223 0.141 0.000 2.346 45 L HA 0.544 4.884 4.340 0.000 0.000 0.276 45 L C 0.167 177.177 176.870 0.234 0.000 1.006 45 L CA -0.647 54.315 54.840 0.204 0.000 0.817 45 L CB 2.159 44.350 42.059 0.220 0.000 1.272 45 L HN 0.403 nan 8.230 nan 0.000 0.421 46 K N 2.363 122.927 120.400 0.273 0.000 2.541 46 K HA 0.204 4.524 4.320 0.000 0.000 0.250 46 K C -1.621 175.169 176.600 0.316 0.000 0.950 46 K CA -0.652 55.830 56.287 0.324 0.000 0.805 46 K CB 2.260 34.987 32.500 0.378 0.000 1.166 46 K HN 0.421 nan 8.250 nan 0.000 0.430 47 W N 5.412 126.809 121.300 0.162 0.000 2.304 47 W HA 0.100 4.760 4.660 0.000 0.000 0.313 47 W C 0.458 177.006 176.519 0.049 0.000 1.323 47 W CA 0.104 57.516 57.345 0.111 0.000 1.223 47 W CB 0.537 30.087 29.460 0.149 0.000 1.237 47 W HN 0.671 nan 8.180 nan 0.000 0.535 48 M N 5.121 124.342 119.600 -0.630 0.000 2.516 48 M HA 0.312 4.792 4.480 0.000 0.000 0.259 48 M C 1.094 177.042 176.300 -0.587 0.000 1.146 48 M CA 1.026 55.809 55.300 -0.861 0.000 1.122 48 M CB 0.064 32.118 32.600 -0.910 0.000 1.341 48 M HN 0.647 nan 8.290 nan 0.000 0.478 49 G N 0.170 108.180 108.800 -1.316 0.000 2.302 49 G HA2 0.074 4.034 3.960 0.000 0.000 0.276 49 G HA3 0.074 4.034 3.960 0.000 0.000 0.276 49 G C -2.423 172.129 174.900 -0.580 0.000 1.316 49 G CA -0.579 43.921 45.100 -1.000 0.000 0.988 49 G HN 0.380 nan 8.290 nan 0.000 0.479 50 W N -1.066 119.981 121.300 -0.421 0.000 3.025 50 W HA 0.839 5.499 4.660 0.000 0.000 0.343 50 W C -1.003 175.389 176.519 -0.212 0.000 1.246 50 W CA -0.888 56.141 57.345 -0.527 0.000 1.178 50 W CB 0.755 29.726 29.460 -0.815 0.000 1.463 50 W HN 0.946 nan 8.180 nan 0.000 0.578 51 I N 0.620 121.155 120.570 -0.058 0.000 4.371 51 I HA 0.560 4.730 4.170 0.000 0.000 0.216 51 I C 1.014 177.177 176.117 0.076 0.000 0.978 51 I CA 0.068 61.314 61.300 -0.090 0.000 1.572 51 I CB 1.920 39.963 38.000 0.071 0.000 1.275 51 I HN 0.601 nan 8.210 nan 0.000 0.399 52 T N -3.866 110.658 114.554 -0.049 0.000 3.191 52 T HA 0.301 4.651 4.350 0.000 0.000 0.285 52 T C 0.901 175.549 174.700 -0.087 0.000 0.887 52 T CA -0.367 61.619 62.100 -0.191 0.000 0.881 52 T CB 0.118 68.605 68.868 -0.636 0.000 1.217 52 T HN 0.392 nan 8.240 nan 0.000 0.591 53 E N 2.168 122.348 120.200 -0.035 0.000 2.122 53 E HA 0.008 4.358 4.350 0.000 0.000 0.190 53 E C 2.204 178.816 176.600 0.021 0.000 0.977 53 E CA 1.911 58.308 56.400 -0.004 0.000 0.820 53 E CB 0.144 29.842 29.700 -0.003 0.000 0.770 53 E HN 0.784 nan 8.360 nan 0.000 0.462 54 T N -4.067 110.501 114.554 0.023 0.000 2.990 54 T HA 0.299 4.649 4.350 0.000 0.000 0.250 54 T C 1.528 176.243 174.700 0.025 0.000 1.041 54 T CA 0.832 62.946 62.100 0.023 0.000 1.010 54 T CB 0.815 69.692 68.868 0.015 0.000 1.003 54 T HN 0.202 nan 8.240 nan 0.000 0.499 55 G N 1.500 110.317 108.800 0.028 0.000 2.179 55 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 55 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 55 G C -0.141 174.758 174.900 -0.001 0.000 0.977 55 G CA 0.269 45.395 45.100 0.044 0.000 0.641 55 G HN 0.860 nan 8.290 nan 0.000 0.533 56 E N 2.006 122.172 120.200 -0.056 0.000 2.324 56 E HA 0.410 4.760 4.350 0.000 0.000 0.271 56 E C -2.059 174.380 176.600 -0.269 0.000 1.028 56 E CA -1.573 54.749 56.400 -0.130 0.000 0.890 56 E CB 1.124 30.741 29.700 -0.138 0.000 1.004 56 E HN 0.282 nan 8.360 nan 0.000 0.431 57 P HA 0.267 nan 4.420 nan 0.000 0.290 57 P C -1.240 175.629 177.300 -0.719 0.000 1.283 57 P CA -0.657 62.164 63.100 -0.465 0.000 0.869 57 P CB 1.815 33.285 31.700 -0.382 0.000 1.100 58 T N 1.983 115.977 114.554 -0.932 0.000 2.879 58 T HA 0.477 4.827 4.350 0.000 0.000 0.290 58 T C -0.921 173.416 174.700 -0.605 0.000 0.993 58 T CA -0.099 61.566 62.100 -0.726 0.000 0.975 58 T CB 0.354 68.801 68.868 -0.700 0.000 0.981 58 T HN 0.153 nan 8.240 nan 0.000 0.439 59 Y N 1.240 121.494 120.300 -0.076 0.000 2.387 59 Y HA 0.647 5.197 4.550 0.000 0.000 0.336 59 Y C 0.698 176.653 175.900 0.093 0.000 1.067 59 Y CA -1.220 56.854 58.100 -0.043 0.000 1.114 59 Y CB 0.973 39.354 38.460 -0.131 0.000 1.208 59 Y HN 0.795 nan 8.280 nan 0.000 0.458 60 A N 1.806 124.787 122.820 0.270 0.000 2.425 60 A HA 0.078 4.398 4.320 0.000 0.000 0.242 60 A C 0.947 178.731 177.584 0.334 0.000 1.077 60 A CA -0.320 51.952 52.037 0.392 0.000 0.781 60 A CB 0.157 19.450 19.000 0.489 0.000 1.020 60 A HN 0.896 nan 8.150 nan 0.000 0.494 61 D N 0.695 121.254 120.400 0.265 0.000 2.116 61 D HA -0.153 4.487 4.640 0.000 0.000 0.193 61 D C 0.919 177.260 176.300 0.068 0.000 0.998 61 D CA 1.915 56.008 54.000 0.155 0.000 0.836 61 D CB -0.128 40.749 40.800 0.128 0.000 0.951 61 D HN 0.625 nan 8.370 nan 0.000 0.449 62 D N -0.867 119.545 120.400 0.020 0.000 2.350 62 D HA -0.094 4.546 4.640 0.000 0.000 0.216 62 D C 0.780 176.724 176.300 -0.592 0.000 0.968 62 D CA 0.442 54.276 54.000 -0.277 0.000 0.894 62 D CB -0.109 40.457 40.800 -0.389 0.000 0.909 62 D HN 0.305 nan 8.370 nan 0.000 0.520 63 F N 0.267 120.165 119.950 -0.087 0.000 2.735 63 F HA 0.243 4.770 4.527 0.000 0.000 0.304 63 F C 0.385 176.108 175.800 -0.128 0.000 1.119 63 F CA -0.453 57.380 58.000 -0.279 0.000 1.280 63 F CB 0.465 39.184 39.000 -0.468 0.000 0.994 63 F HN -0.437 nan 8.300 nan 0.000 0.520 64 K N 0.767 121.181 120.400 0.025 0.000 2.268 64 K HA 0.619 4.939 4.320 0.000 0.000 0.276 64 K C 0.678 177.238 176.600 -0.066 0.000 1.080 64 K CA 0.089 56.328 56.287 -0.080 0.000 0.910 64 K CB 1.092 33.590 32.500 -0.004 0.000 1.163 64 K HN 0.334 nan 8.250 nan 0.000 0.465 65 G N 2.653 111.377 108.800 -0.126 0.000 3.400 65 G HA2 -0.170 3.790 3.960 0.000 0.000 0.111 65 G HA3 -0.170 3.790 3.960 0.000 0.000 0.111 65 G C 0.499 175.316 174.900 -0.138 0.000 2.370 65 G CA -0.663 44.381 45.100 -0.093 0.000 1.153 65 G HN 0.483 nan 8.290 nan 0.000 0.329 66 R N 0.053 120.484 120.500 -0.114 0.000 2.334 66 R HA 0.404 4.744 4.340 0.000 0.000 0.216 66 R C -0.359 175.591 176.300 -0.583 0.000 0.905 66 R CA 0.090 55.975 56.100 -0.360 0.000 1.064 66 R CB 0.128 30.144 30.300 -0.473 0.000 1.046 66 R HN 0.268 nan 8.270 nan 0.000 0.508 67 F N 0.548 120.326 119.950 -0.286 0.000 2.469 67 F HA 0.578 5.105 4.527 0.000 0.000 0.332 67 F C 0.134 175.604 175.800 -0.551 0.000 1.103 67 F CA -1.153 56.650 58.000 -0.328 0.000 0.979 67 F CB 1.797 40.682 39.000 -0.191 0.000 1.137 67 F HN -0.174 nan 8.300 nan 0.000 0.463 68 A N 3.324 126.020 122.820 -0.205 0.000 2.375 68 A HA 0.778 5.098 4.320 0.000 0.000 0.295 68 A C -1.621 175.984 177.584 0.036 0.000 1.066 68 A CA -0.524 51.427 52.037 -0.143 0.000 0.722 68 A CB 0.474 19.409 19.000 -0.107 0.000 1.206 68 A HN 0.474 nan 8.150 nan 0.000 0.435 69 F N 1.704 121.782 119.950 0.213 0.000 2.399 69 F HA 0.753 5.280 4.527 0.000 0.000 0.334 69 F C 1.013 176.879 175.800 0.110 0.000 1.097 69 F CA -0.767 57.270 58.000 0.063 0.000 1.076 69 F CB 1.802 40.822 39.000 0.034 0.000 1.162 69 F HN 0.662 nan 8.300 nan 0.000 0.495 70 S N 2.403 118.326 115.700 0.372 0.000 2.671 70 S HA 0.949 5.419 4.470 0.000 0.000 0.277 70 S C -1.292 173.546 174.600 0.396 0.000 1.165 70 S CA -0.926 57.456 58.200 0.303 0.000 0.822 70 S CB 2.224 65.553 63.200 0.215 0.000 1.150 70 S HN 0.633 nan 8.310 nan 0.000 0.479 71 L N -1.975 119.455 121.223 0.345 0.000 2.403 71 L HA 0.842 5.182 4.340 0.000 0.000 0.253 71 L C -0.727 176.345 176.870 0.337 0.000 1.045 71 L CA -0.797 54.269 54.840 0.376 0.000 0.845 71 L CB 1.436 43.720 42.059 0.375 0.000 1.447 71 L HN 0.931 nan 8.230 nan 0.000 0.411 72 E N -0.170 120.203 120.200 0.288 0.000 2.255 72 E HA 0.377 4.727 4.350 0.000 0.000 0.245 72 E C -0.173 176.467 176.600 0.068 0.000 0.909 72 E CA -0.152 56.367 56.400 0.198 0.000 0.747 72 E CB 1.361 31.223 29.700 0.270 0.000 1.215 72 E HN 0.776 nan 8.360 nan 0.000 0.424 73 S N 1.557 117.319 115.700 0.102 0.000 2.359 73 S HA -0.236 4.234 4.470 0.000 0.000 0.223 73 S C 1.900 176.490 174.600 -0.016 0.000 1.039 73 S CA 1.919 60.176 58.200 0.095 0.000 1.042 73 S CB -0.194 63.075 63.200 0.115 0.000 0.915 73 S HN 0.722 nan 8.310 nan 0.000 0.439 74 S N 1.499 117.193 115.700 -0.011 0.000 2.442 74 S HA 0.090 4.560 4.470 0.000 0.000 0.236 74 S C 1.501 176.049 174.600 -0.087 0.000 1.007 74 S CA 0.824 59.003 58.200 -0.035 0.000 0.965 74 S CB -0.277 62.915 63.200 -0.012 0.000 0.773 74 S HN 0.519 nan 8.310 nan 0.000 0.504 75 A N 0.288 123.035 122.820 -0.121 0.000 2.390 75 A HA 0.631 4.951 4.320 0.000 0.000 0.232 75 A C 0.986 178.364 177.584 -0.342 0.000 1.233 75 A CA 0.220 52.160 52.037 -0.162 0.000 0.907 75 A CB -0.324 18.630 19.000 -0.077 0.000 0.967 75 A HN 0.620 nan 8.150 nan 0.000 0.512 76 S N 0.402 115.754 115.700 -0.580 0.000 3.559 76 S HA -0.133 4.337 4.470 0.000 0.000 0.369 76 S C 0.112 173.993 174.600 -1.198 0.000 0.987 76 S CA 1.148 58.555 58.200 -1.323 0.000 1.187 76 S CB -1.819 60.885 63.200 -0.827 0.000 0.914 76 S HN 0.727 nan 8.310 nan 0.000 0.480 77 T N 1.325 115.406 114.554 -0.788 0.000 2.848 77 T HA 0.710 5.060 4.350 0.000 0.000 0.285 77 T C 0.027 174.546 174.700 -0.300 0.000 0.995 77 T CA 0.043 61.863 62.100 -0.467 0.000 0.970 77 T CB 1.883 70.496 68.868 -0.424 0.000 0.976 77 T HN 0.542 nan 8.240 nan 0.000 0.441 78 A N 2.855 125.600 122.820 -0.124 0.000 2.325 78 A HA 0.860 5.180 4.320 0.000 0.000 0.333 78 A C -1.531 176.044 177.584 -0.015 0.000 1.155 78 A CA -0.614 51.492 52.037 0.115 0.000 0.814 78 A CB 0.651 19.852 19.000 0.335 0.000 1.206 78 A HN 0.800 nan 8.150 nan 0.000 0.482 79 Y N 0.141 120.670 120.300 0.381 0.000 2.499 79 Y HA 0.583 5.133 4.550 0.000 0.000 0.347 79 Y C -0.430 175.431 175.900 -0.065 0.000 0.987 79 Y CA -0.861 57.349 58.100 0.184 0.000 1.044 79 Y CB 2.177 40.689 38.460 0.086 0.000 1.245 79 Y HN 0.579 nan 8.280 nan 0.000 0.461 80 L N 3.020 124.081 121.223 -0.270 0.000 2.319 80 L HA 0.541 4.880 4.340 0.000 0.000 0.281 80 L C -0.733 175.991 176.870 -0.243 0.000 1.005 80 L CA -0.494 54.008 54.840 -0.563 0.000 0.828 80 L CB 1.300 42.558 42.059 -1.335 0.000 1.227 80 L HN 0.749 nan 8.230 nan 0.000 0.415 81 E N 4.658 124.774 120.200 -0.140 0.000 2.221 81 E HA 0.763 5.113 4.350 0.000 0.000 0.268 81 E C -1.746 174.718 176.600 -0.226 0.000 0.933 81 E CA -0.722 55.584 56.400 -0.157 0.000 0.809 81 E CB 1.513 31.140 29.700 -0.123 0.000 1.190 81 E HN 0.728 nan 8.360 nan 0.000 0.406 82 L N 2.577 123.740 121.223 -0.100 0.000 2.545 82 L HA 0.458 4.798 4.340 0.000 0.000 0.258 82 L C -0.989 175.868 176.870 -0.021 0.000 0.942 82 L CA -0.712 54.086 54.840 -0.069 0.000 0.855 82 L CB 2.243 44.275 42.059 -0.045 0.000 1.374 82 L HN 0.479 nan 8.230 nan 0.000 0.411 83 K N 0.620 121.028 120.400 0.012 0.000 2.340 83 K HA 0.338 4.658 4.320 0.000 0.000 0.244 83 K C 0.364 177.006 176.600 0.071 0.000 0.973 83 K CA -0.851 55.458 56.287 0.037 0.000 0.828 83 K CB 2.068 34.592 32.500 0.040 0.000 1.226 83 K HN 0.501 nan 8.250 nan 0.000 0.437 84 N N 1.388 120.128 118.700 0.068 0.000 2.132 84 N HA -0.231 4.509 4.740 0.000 0.000 0.191 84 N C 0.775 176.348 175.510 0.105 0.000 1.015 84 N CA 1.795 54.895 53.050 0.084 0.000 0.864 84 N CB 0.231 38.761 38.487 0.071 0.000 1.006 84 N HN 0.466 nan 8.380 nan 0.000 0.430 85 E N -0.295 119.969 120.200 0.106 0.000 2.478 85 E HA -0.091 4.259 4.350 0.000 0.000 0.198 85 E C 0.471 177.180 176.600 0.182 0.000 1.046 85 E CA 0.459 56.934 56.400 0.125 0.000 0.870 85 E CB -0.089 29.674 29.700 0.106 0.000 0.818 85 E HN 0.579 nan 8.360 nan 0.000 0.527 86 D N 1.147 121.671 120.400 0.207 0.000 2.363 86 D HA -0.031 4.609 4.640 0.000 0.000 0.220 86 D C 0.104 176.599 176.300 0.324 0.000 0.994 86 D CA 0.456 54.646 54.000 0.318 0.000 0.890 86 D CB -0.053 40.898 40.800 0.252 0.000 0.906 86 D HN -0.017 nan 8.370 nan 0.000 0.530 87 T N 1.436 116.116 114.554 0.210 0.000 2.829 87 T HA 0.433 4.783 4.350 0.000 0.000 0.293 87 T C 0.252 175.029 174.700 0.128 0.000 0.970 87 T CA 0.094 62.296 62.100 0.171 0.000 1.168 87 T CB 0.724 69.671 68.868 0.131 0.000 0.911 87 T HN 0.173 nan 8.240 nan 0.000 0.535 88 A N 3.334 126.212 122.820 0.097 0.000 2.452 88 A HA 0.599 4.919 4.320 0.000 0.000 0.294 88 A C -0.497 177.013 177.584 -0.123 0.000 1.010 88 A CA -1.035 50.956 52.037 -0.077 0.000 0.613 88 A CB 0.690 19.515 19.000 -0.291 0.000 1.363 88 A HN 0.539 nan 8.150 nan 0.000 0.463 89 T N 1.216 115.635 114.554 -0.224 0.000 2.795 89 T HA 0.613 4.963 4.350 0.000 0.000 0.282 89 T C -1.318 173.114 174.700 -0.446 0.000 0.980 89 T CA 0.377 62.323 62.100 -0.257 0.000 1.012 89 T CB 0.179 68.886 68.868 -0.268 0.000 0.936 89 T HN 0.351 nan 8.240 nan 0.000 0.457 90 Y N 2.081 122.276 120.300 -0.176 0.000 2.335 90 Y HA 0.554 5.104 4.550 0.000 0.000 0.338 90 Y C -0.377 175.461 175.900 -0.103 0.000 0.977 90 Y CA -1.133 56.962 58.100 -0.008 0.000 1.114 90 Y CB 0.936 39.475 38.460 0.132 0.000 1.182 90 Y HN 0.540 nan 8.280 nan 0.000 0.463 91 F N 2.549 122.710 119.950 0.352 0.000 2.443 91 F HA 0.503 5.030 4.527 0.000 0.000 0.335 91 F C 0.270 176.051 175.800 -0.033 0.000 1.104 91 F CA -1.273 56.850 58.000 0.205 0.000 1.013 91 F CB 0.917 40.081 39.000 0.274 0.000 1.136 91 F HN 0.525 nan 8.300 nan 0.000 0.470 92 c N 1.487 120.005 118.600 -0.137 0.000 2.398 92 c HA 0.974 5.544 4.570 0.000 0.000 0.364 92 c C -0.056 173.760 174.090 -0.457 0.000 1.219 92 c CA -0.693 55.173 56.329 -0.771 0.000 2.312 92 c CB 0.207 42.033 42.510 -1.141 0.000 2.428 92 c HN 1.070 nan 8.230 nan 0.000 0.564 93 A N 2.536 125.013 122.820 -0.572 0.000 2.547 93 A HA 0.666 4.986 4.320 0.000 0.000 0.297 93 A C -0.819 176.503 177.584 -0.436 0.000 1.056 93 A CA -0.635 51.062 52.037 -0.566 0.000 0.688 93 A CB 0.745 19.134 19.000 -1.018 0.000 1.282 93 A HN 0.997 nan 8.150 nan 0.000 0.400 94 L N 3.586 124.570 121.223 -0.398 0.000 2.395 94 L HA 0.426 4.766 4.340 0.000 0.000 0.268 94 L C 1.470 178.015 176.870 -0.542 0.000 1.223 94 L CA 0.615 55.211 54.840 -0.408 0.000 1.093 94 L CB -1.036 40.689 42.059 -0.558 0.000 1.349 94 L HN 1.335 nan 8.230 nan 0.000 0.427 95 G N 2.184 110.638 108.800 -0.576 0.000 2.634 95 G HA2 -0.294 3.666 3.960 0.000 0.000 0.309 95 G HA3 -0.294 3.666 3.960 0.000 0.000 0.309 95 G C 0.033 174.530 174.900 -0.672 0.000 1.265 95 G CA 0.418 44.952 45.100 -0.943 0.000 0.998 95 G HN 0.661 nan 8.290 nan 0.000 0.551 102 H N -0.791 118.139 119.070 -0.233 0.000 3.042 102 H HA 0.513 5.069 4.556 0.000 0.000 0.345 102 H C -2.011 173.270 175.328 -0.078 0.000 1.052 102 H CA -0.522 55.459 56.048 -0.112 0.000 1.311 102 H CB 0.899 30.507 29.762 -0.257 0.000 1.810 102 H HN 0.088 nan 8.280 nan 0.000 0.505 103 W N 3.586 124.547 121.300 -0.565 0.000 2.449 103 W HA 0.577 5.237 4.660 0.000 0.000 0.331 103 W C 0.913 177.244 176.519 -0.314 0.000 1.119 103 W CA -0.091 57.032 57.345 -0.370 0.000 1.240 103 W CB 1.346 30.559 29.460 -0.412 0.000 1.251 103 W HN 0.770 nan 8.180 nan 0.000 0.576 104 G N 1.316 110.211 108.800 0.159 0.000 2.588 104 G HA2 0.248 4.208 3.960 0.000 0.000 0.278 104 G HA3 0.248 4.208 3.960 0.000 0.000 0.278 104 G C 0.319 175.426 174.900 0.345 0.000 1.307 104 G CA -0.648 44.578 45.100 0.210 0.000 1.016 104 G HN 0.604 nan 8.290 nan 0.000 0.503 105 L N 0.511 121.894 121.223 0.267 0.000 2.554 105 L HA 0.251 4.591 4.340 0.000 0.000 0.226 105 L C 1.470 178.500 176.870 0.266 0.000 1.137 105 L CA 0.714 55.714 54.840 0.266 0.000 0.863 105 L CB -1.103 41.045 42.059 0.147 0.000 0.985 105 L HN 0.946 nan 8.230 nan 0.000 0.451 106 G N 0.303 109.194 108.800 0.151 0.000 2.705 106 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 106 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 106 G C -0.421 174.400 174.900 -0.132 0.000 1.285 106 G CA -0.752 44.150 45.100 -0.330 0.000 0.800 106 G HN -0.008 nan 8.290 nan 0.000 0.611 107 T N 1.901 116.395 114.554 -0.101 0.000 2.809 107 T HA 0.636 4.986 4.350 0.000 0.000 0.284 107 T C 0.309 175.025 174.700 0.026 0.000 0.992 107 T CA -0.112 61.996 62.100 0.014 0.000 0.957 107 T CB 1.537 70.465 68.868 0.100 0.000 0.942 107 T HN 0.755 nan 8.240 nan 0.000 0.439 108 T N 4.209 118.767 114.554 0.007 0.000 2.728 108 T HA 0.455 4.805 4.350 0.000 0.000 0.296 108 T C -0.406 174.330 174.700 0.059 0.000 0.940 108 T CA -0.431 61.680 62.100 0.018 0.000 1.013 108 T CB 0.226 69.085 68.868 -0.016 0.000 0.912 108 T HN 0.298 nan 8.240 nan 0.000 0.484 109 L N 4.364 125.664 121.223 0.129 0.000 2.313 109 L HA 0.617 4.957 4.340 0.000 0.000 0.283 109 L C -0.299 176.635 176.870 0.107 0.000 1.013 109 L CA 0.009 54.928 54.840 0.132 0.000 0.816 109 L CB 1.780 43.975 42.059 0.228 0.000 1.236 109 L HN 0.516 nan 8.230 nan 0.000 0.419 110 T N 4.389 118.976 114.554 0.055 0.000 2.807 110 T HA 0.599 4.949 4.350 0.000 0.000 0.279 110 T C -0.829 173.918 174.700 0.077 0.000 0.993 110 T CA -0.400 61.733 62.100 0.055 0.000 0.970 110 T CB 1.555 70.407 68.868 -0.025 0.000 0.950 110 T HN 0.336 nan 8.240 nan 0.000 0.441 111 V N 3.083 123.062 119.914 0.109 0.000 2.357 111 V HA 0.793 4.913 4.120 0.000 0.000 0.284 111 V C -0.037 176.140 176.094 0.138 0.000 1.018 111 V CA -0.401 61.963 62.300 0.106 0.000 0.841 111 V CB 1.325 33.204 31.823 0.094 0.000 0.991 111 V HN 0.936 nan 8.190 nan 0.000 0.437 112 S N 2.801 118.593 115.700 0.154 0.000 2.543 112 S HA 0.345 4.815 4.470 0.000 0.000 0.274 112 S C 0.631 175.321 174.600 0.150 0.000 1.149 112 S CA -0.225 58.090 58.200 0.192 0.000 0.866 112 S CB 2.255 65.681 63.200 0.376 0.000 1.111 112 S HN 0.554 nan 8.310 nan 0.000 0.457 113 S N 1.691 117.449 115.700 0.096 0.000 2.489 113 S HA 0.265 4.735 4.470 0.000 0.000 0.228 113 S C 0.962 175.595 174.600 0.054 0.000 0.995 113 S CA 0.598 58.834 58.200 0.060 0.000 0.934 113 S CB -0.293 62.923 63.200 0.026 0.000 0.771 113 S HN 0.942 nan 8.310 nan 0.000 0.522 114 A N 1.686 124.536 122.820 0.050 0.000 2.386 114 A HA 0.510 4.830 4.320 0.000 0.000 0.248 114 A C 0.523 178.178 177.584 0.119 0.000 1.082 114 A CA -0.350 51.661 52.037 -0.043 0.000 0.789 114 A CB 0.245 18.995 19.000 -0.418 0.000 1.025 114 A HN 0.286 nan 8.150 nan 0.000 0.490 115 S N 0.472 116.217 115.700 0.074 0.000 2.592 115 S HA 0.354 4.824 4.470 0.000 0.000 0.271 115 S C 0.521 175.297 174.600 0.293 0.000 1.326 115 S CA -0.376 57.912 58.200 0.148 0.000 1.024 115 S CB 0.701 63.951 63.200 0.083 0.000 0.921 115 S HN 0.763 nan 8.310 nan 0.000 0.527 116 T N 2.757 117.472 114.554 0.268 0.000 2.919 116 T HA 0.330 4.680 4.350 0.000 0.000 0.302 116 T C 0.068 174.929 174.700 0.268 0.000 1.031 116 T CA -0.066 62.218 62.100 0.307 0.000 1.127 116 T CB 0.226 69.213 68.868 0.199 0.000 0.952 116 T HN 0.432 nan 8.240 nan 0.000 0.540 117 K N 1.479 122.075 120.400 0.327 0.000 2.581 117 K HA 0.533 4.853 4.320 0.000 0.000 0.249 117 K C -0.165 176.560 176.600 0.208 0.000 0.966 117 K CA -0.450 55.975 56.287 0.230 0.000 0.811 117 K CB 1.243 33.861 32.500 0.196 0.000 1.223 117 K HN 0.692 nan 8.250 nan 0.000 0.438 118 G N 4.077 112.970 108.800 0.156 0.000 2.476 118 G HA2 0.430 4.390 3.960 0.000 0.000 0.269 118 G HA3 0.430 4.390 3.960 0.000 0.000 0.269 118 G C -2.342 172.564 174.900 0.010 0.000 1.195 118 G CA -1.248 43.905 45.100 0.089 0.000 0.843 118 G HN 0.541 nan 8.290 nan 0.000 0.545 119 P HA 0.236 nan 4.420 nan 0.000 0.277 119 P C -0.395 176.845 177.300 -0.100 0.000 1.240 119 P CA -0.356 62.715 63.100 -0.049 0.000 0.798 119 P CB 1.413 33.002 31.700 -0.186 0.000 0.979 120 S N 0.504 116.127 115.700 -0.129 0.000 2.508 120 S HA 0.391 4.861 4.470 0.000 0.000 0.284 120 S C -0.039 174.202 174.600 -0.599 0.000 1.192 120 S CA -0.589 57.393 58.200 -0.364 0.000 1.070 120 S CB 0.726 63.724 63.200 -0.337 0.000 1.004 120 S HN 0.209 nan 8.310 nan 0.000 0.493 121 V N 4.370 123.862 119.914 -0.703 0.000 2.409 121 V HA 0.543 4.663 4.120 0.000 0.000 0.291 121 V C -1.145 174.587 176.094 -0.603 0.000 1.020 121 V CA -0.550 61.438 62.300 -0.519 0.000 0.848 121 V CB 0.558 32.215 31.823 -0.275 0.000 0.990 121 V HN 0.731 nan 8.190 nan 0.000 0.430 122 F N 5.818 125.781 119.950 0.023 0.000 2.546 122 F HA 0.661 5.188 4.527 0.000 0.000 0.320 122 F C -2.231 173.598 175.800 0.048 0.000 1.076 122 F CA -2.924 55.096 58.000 0.033 0.000 0.928 122 F CB 2.087 41.109 39.000 0.038 0.000 1.189 122 F HN 0.272 nan 8.300 nan 0.000 0.465 123 P HA 0.238 nan 4.420 nan 0.000 0.279 123 P C -0.926 176.483 177.300 0.183 0.000 1.239 123 P CA -0.160 63.053 63.100 0.189 0.000 0.789 123 P CB 1.194 32.990 31.700 0.159 0.000 0.933 124 L N 2.537 123.870 121.223 0.184 0.000 2.287 124 L HA 0.459 4.799 4.340 0.000 0.000 0.280 124 L C 0.829 177.773 176.870 0.122 0.000 1.055 124 L CA -0.685 54.242 54.840 0.144 0.000 0.863 124 L CB 0.575 42.725 42.059 0.152 0.000 1.245 124 L HN 0.367 nan 8.230 nan 0.000 0.432 125 A N 6.007 128.885 122.820 0.096 0.000 2.331 125 A HA 0.678 4.998 4.320 0.000 0.000 0.283 125 A C -2.193 175.426 177.584 0.060 0.000 1.142 125 A CA -1.335 50.754 52.037 0.086 0.000 0.812 125 A CB 0.025 19.073 19.000 0.079 0.000 1.074 125 A HN 0.382 nan 8.150 nan 0.000 0.497 126 P HA 0.273 nan 4.420 nan 0.000 0.269 126 P C -0.138 177.181 177.300 0.032 0.000 1.215 126 P CA 0.196 63.314 63.100 0.029 0.000 0.780 126 P CB 1.085 32.799 31.700 0.024 0.000 0.898 127 S N -0.370 115.343 115.700 0.022 0.000 2.694 127 S HA 0.255 4.725 4.470 0.000 0.000 0.273 127 S C 0.681 175.290 174.600 0.015 0.000 1.180 127 S CA -0.282 57.931 58.200 0.021 0.000 0.864 127 S CB 0.032 63.245 63.200 0.021 0.000 1.198 127 S HN 0.321 nan 8.310 nan 0.000 0.499 128 S N 0.065 115.774 115.700 0.014 0.000 2.603 128 S HA 0.133 4.603 4.470 0.000 0.000 0.220 128 S C 0.641 175.246 174.600 0.008 0.000 0.967 128 S CA 0.257 58.463 58.200 0.011 0.000 0.920 128 S CB -0.594 62.612 63.200 0.010 0.000 0.773 128 S HN 0.682 nan 8.310 nan 0.000 0.529 129 K N 0.940 121.345 120.400 0.009 0.000 2.358 129 K HA 0.400 4.720 4.320 0.000 0.000 0.200 129 K C 0.232 176.836 176.600 0.007 0.000 1.030 129 K CA -0.049 56.242 56.287 0.007 0.000 1.097 129 K CB 0.602 33.106 32.500 0.006 0.000 0.862 129 K HN 0.086 nan 8.250 nan 0.000 0.534 134 S N 3.245 118.944 115.700 -0.002 0.000 2.707 134 S HA 0.705 5.175 4.470 0.000 0.000 0.312 134 S C 0.924 175.523 174.600 -0.001 0.000 1.116 134 S CA 0.259 58.459 58.200 -0.001 0.000 1.078 134 S CB 1.138 64.338 63.200 0.001 0.000 0.997 134 S HN 1.508 nan 8.310 nan 0.000 0.477 135 G N 3.491 112.291 108.800 0.000 0.000 2.565 135 G HA2 -0.240 3.720 3.960 0.000 0.000 0.295 135 G HA3 -0.240 3.720 3.960 0.000 0.000 0.295 135 G C 0.629 175.529 174.900 -0.000 0.000 1.165 135 G CA 0.040 45.140 45.100 0.000 0.000 0.977 135 G HN 1.253 nan 8.290 nan 0.000 0.546 136 G N -0.011 108.788 108.800 -0.001 0.000 3.707 136 G HA2 0.521 4.481 3.960 0.000 0.000 0.286 136 G HA3 0.521 4.481 3.960 0.000 0.000 0.286 136 G C 0.187 175.084 174.900 -0.004 0.000 1.112 136 G CA 1.228 46.328 45.100 -0.000 0.000 0.861 136 G HN 0.862 nan 8.290 nan 0.000 0.534 137 T N 0.841 115.390 114.554 -0.009 0.000 2.823 137 T HA 0.685 5.035 4.350 0.000 0.000 0.279 137 T C -0.129 174.557 174.700 -0.023 0.000 0.998 137 T CA -0.162 61.927 62.100 -0.019 0.000 0.994 137 T CB 1.974 70.829 68.868 -0.021 0.000 0.960 137 T HN 0.315 nan 8.240 nan 0.000 0.448 138 A N 1.923 124.719 122.820 -0.040 0.000 2.355 138 A HA 0.931 5.251 4.320 0.000 0.000 0.324 138 A C -0.403 177.131 177.584 -0.083 0.000 1.117 138 A CA -0.846 51.164 52.037 -0.046 0.000 0.785 138 A CB 1.151 20.129 19.000 -0.036 0.000 1.254 138 A HN 1.029 nan 8.150 nan 0.000 0.453 139 A N 0.763 123.542 122.820 -0.068 0.000 2.356 139 A HA 0.861 5.181 4.320 0.000 0.000 0.323 139 A C -0.632 176.897 177.584 -0.091 0.000 1.119 139 A CA -0.423 51.559 52.037 -0.092 0.000 0.790 139 A CB 0.732 19.712 19.000 -0.033 0.000 1.273 139 A HN 2.015 nan 8.150 nan 0.000 0.452 140 L N -1.295 119.842 121.223 -0.144 0.000 2.502 140 L HA 1.084 5.424 4.340 0.000 0.000 0.253 140 L C -0.009 176.842 176.870 -0.032 0.000 1.070 140 L CA 0.024 54.821 54.840 -0.073 0.000 0.871 140 L CB 1.349 43.346 42.059 -0.104 0.000 1.487 140 L HN 1.474 nan 8.230 nan 0.000 0.408 141 G N -1.481 107.433 108.800 0.190 0.000 2.427 141 G HA2 0.548 4.508 3.960 0.000 0.000 0.306 141 G HA3 0.548 4.508 3.960 0.000 0.000 0.306 141 G C -2.028 173.168 174.900 0.493 0.000 1.280 141 G CA -0.246 45.126 45.100 0.452 0.000 0.837 141 G HN 0.828 nan 8.290 nan 0.000 0.482 142 c N -0.475 118.377 118.600 0.418 0.000 2.547 142 c HA 0.723 5.293 4.570 0.000 0.000 0.313 142 c C -0.343 173.858 174.090 0.185 0.000 1.191 142 c CA -0.574 55.874 56.329 0.199 0.000 1.474 142 c CB 0.781 43.288 42.510 -0.006 0.000 2.081 142 c HN 0.815 nan 8.230 nan 0.000 0.476 143 L N 4.051 125.380 121.223 0.178 0.000 2.275 143 L HA 0.689 5.029 4.340 0.000 0.000 0.288 143 L C -0.568 176.379 176.870 0.128 0.000 1.046 143 L CA 0.280 55.233 54.840 0.189 0.000 0.805 143 L CB 1.044 43.255 42.059 0.253 0.000 1.193 143 L HN 0.523 nan 8.230 nan 0.000 0.426 144 V N 5.998 125.982 119.914 0.116 0.000 2.275 144 V HA 0.440 4.560 4.120 0.000 0.000 0.272 144 V C -0.003 176.204 176.094 0.188 0.000 1.028 144 V CA -0.624 61.705 62.300 0.048 0.000 0.810 144 V CB 0.695 32.494 31.823 -0.039 0.000 1.043 144 V HN 0.764 nan 8.190 nan 0.000 0.453 145 K N 2.934 123.434 120.400 0.167 0.000 2.259 145 K HA 0.493 4.813 4.320 0.000 0.000 0.252 145 K C -0.904 175.831 176.600 0.225 0.000 0.936 145 K CA -0.508 55.923 56.287 0.239 0.000 0.810 145 K CB 1.198 33.860 32.500 0.271 0.000 1.143 145 K HN 0.581 nan 8.250 nan 0.000 0.427 146 D N 2.080 122.594 120.400 0.190 0.000 2.897 146 D HA -0.188 4.452 4.640 0.000 0.000 0.250 146 D C -1.374 175.020 176.300 0.156 0.000 1.086 146 D CA 1.173 55.240 54.000 0.112 0.000 0.799 146 D CB -1.427 39.435 40.800 0.104 0.000 1.043 146 D HN 0.525 nan 8.370 nan 0.000 0.427 147 Y N -1.524 118.810 120.300 0.057 0.000 2.602 147 Y HA 0.830 5.380 4.550 0.000 0.000 0.342 147 Y C -1.010 175.038 175.900 0.247 0.000 1.029 147 Y CA -1.659 56.436 58.100 -0.009 0.000 1.080 147 Y CB 1.680 39.952 38.460 -0.314 0.000 1.284 147 Y HN -0.033 nan 8.280 nan 0.000 0.485 148 F N 2.968 123.022 119.950 0.172 0.000 2.654 148 F HA 0.625 5.152 4.527 0.000 0.000 0.314 148 F C -3.047 173.001 175.800 0.413 0.000 1.116 148 F CA -2.070 56.095 58.000 0.276 0.000 1.017 148 F CB 2.283 41.373 39.000 0.149 0.000 1.285 148 F HN 0.444 nan 8.300 nan 0.000 0.448 149 P HA 0.269 nan 4.420 nan 0.000 0.317 149 P C -1.013 176.258 177.300 -0.048 0.000 1.307 149 P CA -0.247 62.347 63.100 -0.844 0.000 0.749 149 P CB 1.123 32.247 31.700 -0.960 0.000 1.377 150 E N 0.091 120.149 120.200 -0.238 0.000 2.392 150 E HA 0.231 4.581 4.350 0.000 0.000 0.259 150 E C -1.810 174.766 176.600 -0.041 0.000 1.108 150 E CA -1.170 55.163 56.400 -0.111 0.000 0.916 150 E CB -0.167 29.329 29.700 -0.341 0.000 0.989 150 E HN 0.434 nan 8.360 nan 0.000 0.432 151 P HA 0.336 nan 4.420 nan 0.000 0.293 151 P C -1.299 176.067 177.300 0.110 0.000 1.305 151 P CA -0.604 62.528 63.100 0.054 0.000 0.874 151 P CB 1.355 33.057 31.700 0.004 0.000 1.288 152 V N -0.351 119.575 119.914 0.020 0.000 2.789 152 V HA 0.603 4.723 4.120 0.000 0.000 0.311 152 V C -0.556 175.495 176.094 -0.071 0.000 1.073 152 V CA -0.426 61.824 62.300 -0.083 0.000 0.921 152 V CB 2.009 33.560 31.823 -0.452 0.000 1.009 152 V HN 0.906 nan 8.190 nan 0.000 0.426 153 T N 3.511 118.026 114.554 -0.065 0.000 2.859 153 T HA 0.851 5.201 4.350 0.000 0.000 0.281 153 T C -0.624 174.032 174.700 -0.074 0.000 1.005 153 T CA -0.498 61.573 62.100 -0.049 0.000 1.025 153 T CB 1.608 70.455 68.868 -0.034 0.000 0.977 153 T HN 0.622 nan 8.240 nan 0.000 0.458 163 S N -0.346 115.384 115.700 0.049 0.000 3.587 163 S HA -0.152 4.318 4.470 0.000 0.000 0.337 163 S C 1.273 175.896 174.600 0.038 0.000 1.119 163 S CA 1.807 60.022 58.200 0.024 0.000 0.976 163 S CB -1.365 61.844 63.200 0.015 0.000 0.922 163 S HN 1.133 nan 8.310 nan 0.000 0.503 164 G N -0.680 108.160 108.800 0.066 0.000 2.195 164 G HA2 -0.078 3.882 3.960 0.000 0.000 0.224 164 G HA3 -0.078 3.882 3.960 0.000 0.000 0.224 164 G C 0.769 175.712 174.900 0.072 0.000 0.990 164 G CA 0.811 45.950 45.100 0.066 0.000 0.639 164 G HN 1.637 nan 8.290 nan 0.000 0.514 165 A N -0.819 122.049 122.820 0.080 0.000 2.067 165 A HA 0.613 4.933 4.320 0.000 0.000 0.217 165 A C 1.123 178.755 177.584 0.081 0.000 1.156 165 A CA 1.590 53.668 52.037 0.068 0.000 0.683 165 A CB 0.083 19.119 19.000 0.058 0.000 0.808 165 A HN 1.276 nan 8.150 nan 0.000 0.455 166 L N 1.076 122.375 121.223 0.127 0.000 2.277 166 L HA 0.483 4.823 4.340 0.000 0.000 0.284 166 L C 0.836 177.758 176.870 0.087 0.000 1.028 166 L CA 0.875 55.785 54.840 0.116 0.000 0.835 166 L CB 1.197 43.370 42.059 0.190 0.000 1.215 166 L HN 0.264 nan 8.230 nan 0.000 0.425 167 T N -0.897 113.668 114.554 0.019 0.000 2.980 167 T HA 0.160 4.510 4.350 0.000 0.000 0.252 167 T C 0.812 175.463 174.700 -0.082 0.000 0.962 167 T CA 0.396 62.490 62.100 -0.011 0.000 0.932 167 T CB -0.151 68.719 68.868 0.003 0.000 1.188 167 T HN 0.463 nan 8.240 nan 0.000 0.500 168 S N 1.268 116.920 115.700 -0.080 0.000 2.525 168 S HA 0.486 4.956 4.470 0.000 0.000 0.285 168 S C 1.034 175.525 174.600 -0.183 0.000 1.283 168 S CA 0.781 58.916 58.200 -0.109 0.000 1.072 168 S CB -0.956 62.201 63.200 -0.071 0.000 0.867 168 S HN 1.446 nan 8.310 nan 0.000 0.492 172 H N 1.982 120.966 119.070 -0.143 0.000 2.800 172 H HA 0.521 5.077 4.556 0.000 0.000 0.322 172 H C -0.627 174.556 175.328 -0.241 0.000 0.979 172 H CA -0.404 55.489 56.048 -0.259 0.000 1.277 172 H CB 2.216 31.727 29.762 -0.418 0.000 1.484 172 H HN 0.570 nan 8.280 nan 0.000 0.512 173 T N 5.179 119.696 114.554 -0.061 0.000 2.770 173 T HA 0.262 4.612 4.350 0.000 0.000 0.297 173 T C 0.391 175.065 174.700 -0.042 0.000 0.997 173 T CA -0.492 61.628 62.100 0.032 0.000 0.949 173 T CB -0.127 68.799 68.868 0.096 0.000 0.941 173 T HN 0.182 nan 8.240 nan 0.000 0.457 174 F N 3.959 123.985 119.950 0.126 0.000 2.459 174 F HA 0.314 4.841 4.527 0.000 0.000 0.346 174 F C -1.521 174.336 175.800 0.095 0.000 1.128 174 F CA -2.114 55.945 58.000 0.098 0.000 1.268 174 F CB -0.009 39.046 39.000 0.092 0.000 1.161 174 F HN 0.340 nan 8.300 nan 0.000 0.583 175 P HA 0.065 nan 4.420 nan 0.000 0.265 175 P C -0.812 176.618 177.300 0.218 0.000 1.187 175 P CA -0.134 63.080 63.100 0.189 0.000 0.766 175 P CB 0.371 32.163 31.700 0.154 0.000 0.820 176 A N 2.934 125.868 122.820 0.191 0.000 2.425 176 A HA 0.412 4.732 4.320 0.000 0.000 0.242 176 A C 0.329 178.044 177.584 0.217 0.000 1.077 176 A CA -0.266 51.908 52.037 0.228 0.000 0.781 176 A CB -0.119 19.006 19.000 0.209 0.000 1.020 176 A HN 0.480 nan 8.150 nan 0.000 0.494 177 V N 0.398 120.434 119.914 0.204 0.000 2.713 177 V HA 0.723 4.843 4.120 0.000 0.000 0.307 177 V C -0.183 176.009 176.094 0.162 0.000 1.052 177 V CA -1.025 61.370 62.300 0.157 0.000 0.967 177 V CB 1.323 33.196 31.823 0.084 0.000 1.019 177 V HN 0.929 nan 8.190 nan 0.000 0.459 178 L N 3.446 124.716 121.223 0.078 0.000 2.265 178 L HA 0.500 4.840 4.340 0.000 0.000 0.288 178 L C 0.254 177.061 176.870 -0.104 0.000 1.058 178 L CA 0.368 55.143 54.840 -0.109 0.000 0.809 178 L CB 0.836 42.834 42.059 -0.101 0.000 1.179 178 L HN 0.904 nan 8.230 nan 0.000 0.429 179 Q N 2.349 122.058 119.800 -0.151 0.000 2.312 179 Q HA 0.410 4.750 4.340 0.000 0.000 0.236 179 Q C 0.477 176.408 176.000 -0.115 0.000 0.965 179 Q CA -0.359 55.383 55.803 -0.101 0.000 0.894 179 Q CB 0.958 29.645 28.738 -0.085 0.000 1.225 179 Q HN 0.864 nan 8.270 nan 0.000 0.478 183 G N 1.613 110.281 108.800 -0.220 0.000 2.176 183 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 183 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 183 G C -0.071 174.572 174.900 -0.427 0.000 0.979 183 G CA 0.321 45.228 45.100 -0.321 0.000 0.641 183 G HN 0.705 nan 8.290 nan 0.000 0.530 184 L N -0.019 121.012 121.223 -0.320 0.000 2.379 184 L HA 0.662 5.002 4.340 0.000 0.000 0.269 184 L C 0.724 177.362 176.870 -0.386 0.000 1.084 184 L CA -1.312 53.366 54.840 -0.270 0.000 0.802 184 L CB 0.664 42.651 42.059 -0.120 0.000 1.175 184 L HN 0.096 nan 8.230 nan 0.000 0.448 185 Y N 0.194 120.306 120.300 -0.313 0.000 2.432 185 Y HA 0.495 5.045 4.550 0.000 0.000 0.322 185 Y C 0.493 176.151 175.900 -0.404 0.000 1.246 185 Y CA -0.226 57.599 58.100 -0.458 0.000 1.268 185 Y CB 1.814 39.792 38.460 -0.805 0.000 1.276 185 Y HN 0.492 nan 8.280 nan 0.000 0.499 186 S N 1.616 117.361 115.700 0.074 0.000 2.535 186 S HA 0.789 5.259 4.470 0.000 0.000 0.272 186 S C -1.937 172.842 174.600 0.298 0.000 1.149 186 S CA -0.648 57.695 58.200 0.239 0.000 0.888 186 S CB 0.611 63.899 63.200 0.147 0.000 1.110 186 S HN 0.658 nan 8.310 nan 0.000 0.463 187 L N 0.723 122.148 121.223 0.337 0.000 2.491 187 L HA 0.974 5.314 4.340 0.000 0.000 0.254 187 L C -0.736 176.274 176.870 0.232 0.000 1.048 187 L CA -0.539 54.465 54.840 0.273 0.000 0.855 187 L CB 1.356 43.598 42.059 0.304 0.000 1.466 187 L HN 0.466 nan 8.230 nan 0.000 0.409 188 S N -0.311 115.549 115.700 0.268 0.000 2.568 188 S HA 0.821 5.291 4.470 0.000 0.000 0.293 188 S C -1.058 173.796 174.600 0.423 0.000 1.089 188 S CA -0.612 57.761 58.200 0.288 0.000 0.945 188 S CB 1.749 65.076 63.200 0.212 0.000 1.077 188 S HN 0.856 nan 8.310 nan 0.000 0.485 189 S N 1.511 117.440 115.700 0.382 0.000 2.502 189 S HA 0.791 5.261 4.470 0.000 0.000 0.304 189 S C -0.702 174.198 174.600 0.500 0.000 1.097 189 S CA -0.581 57.883 58.200 0.441 0.000 1.045 189 S CB 0.495 63.963 63.200 0.447 0.000 1.019 189 S HN 0.747 nan 8.310 nan 0.000 0.481 190 V N 2.219 122.336 119.914 0.339 0.000 3.102 190 V HA 1.013 5.133 4.120 0.000 0.000 0.312 190 V C -0.676 175.310 176.094 -0.180 0.000 1.135 190 V CA -0.729 61.657 62.300 0.144 0.000 1.022 190 V CB 1.474 33.435 31.823 0.231 0.000 1.056 190 V HN 0.748 nan 8.190 nan 0.000 0.436 191 V N 1.332 121.020 119.914 -0.376 0.000 3.012 191 V HA 0.827 4.947 4.120 0.000 0.000 0.307 191 V C -0.247 175.629 176.094 -0.362 0.000 1.166 191 V CA 0.512 62.511 62.300 -0.502 0.000 0.974 191 V CB 2.719 33.997 31.823 -0.908 0.000 1.040 191 V HN 1.519 nan 8.190 nan 0.000 0.428 192 T N 2.960 117.346 114.554 -0.279 0.000 2.859 192 T HA 0.873 5.223 4.350 0.000 0.000 0.281 192 T C -0.458 174.110 174.700 -0.220 0.000 1.005 192 T CA -0.155 61.822 62.100 -0.205 0.000 1.025 192 T CB 1.448 70.253 68.868 -0.104 0.000 0.977 192 T HN 1.725 nan 8.240 nan 0.000 0.458 193 V N -1.576 118.222 119.914 -0.192 0.000 3.206 193 V HA 0.803 4.923 4.120 0.000 0.000 0.305 193 V C -3.310 172.745 176.094 -0.065 0.000 1.257 193 V CA -3.142 59.071 62.300 -0.146 0.000 1.057 193 V CB 1.337 33.009 31.823 -0.250 0.000 1.075 193 V HN 0.670 nan 8.190 nan 0.000 0.443 194 P HA 0.234 nan 4.420 nan 0.000 0.267 194 P C 0.864 178.175 177.300 0.018 0.000 1.205 194 P CA 0.496 63.600 63.100 0.008 0.000 0.765 194 P CB 1.045 32.761 31.700 0.027 0.000 0.828 195 S N 1.079 116.784 115.700 0.009 0.000 2.453 195 S HA -0.124 4.346 4.470 0.000 0.000 0.231 195 S C 1.683 176.301 174.600 0.030 0.000 1.005 195 S CA 1.125 59.335 58.200 0.016 0.000 0.949 195 S CB -1.086 62.119 63.200 0.008 0.000 0.774 195 S HN 0.483 nan 8.310 nan 0.000 0.510 196 S N 1.982 117.698 115.700 0.027 0.000 2.481 196 S HA -0.010 4.460 4.470 0.000 0.000 0.231 196 S C 1.693 176.315 174.600 0.036 0.000 0.996 196 S CA 0.709 58.925 58.200 0.027 0.000 0.942 196 S CB -0.634 62.578 63.200 0.020 0.000 0.768 196 S HN 0.741 nan 8.310 nan 0.000 0.520 197 S N 0.473 116.205 115.700 0.054 0.000 2.539 197 S HA 0.366 4.836 4.470 0.000 0.000 0.221 197 S C 1.323 175.980 174.600 0.095 0.000 0.987 197 S CA -0.442 57.797 58.200 0.065 0.000 0.929 197 S CB -0.576 62.672 63.200 0.079 0.000 0.832 197 S HN 0.448 nan 8.310 nan 0.000 0.492 198 L N 1.117 122.402 121.223 0.105 0.000 2.362 198 L HA 0.104 4.444 4.340 0.000 0.000 0.219 198 L C 2.453 179.378 176.870 0.093 0.000 1.134 198 L CA 1.150 56.075 54.840 0.142 0.000 0.807 198 L CB -0.516 41.610 42.059 0.111 0.000 0.927 198 L HN 0.585 nan 8.230 nan 0.000 0.447 199 G N -1.156 107.676 108.800 0.054 0.000 2.939 199 G HA2 0.017 3.977 3.960 0.000 0.000 0.210 199 G HA3 0.017 3.977 3.960 0.000 0.000 0.210 199 G C 0.686 175.592 174.900 0.010 0.000 1.160 199 G CA 0.671 45.791 45.100 0.032 0.000 0.770 199 G HN 0.379 nan 8.290 nan 0.000 0.543 206 Y N 3.006 123.386 120.300 0.135 0.000 2.332 206 Y HA 0.676 5.226 4.550 0.000 0.000 0.326 206 Y C -0.248 175.836 175.900 0.307 0.000 0.978 206 Y CA -1.704 56.544 58.100 0.247 0.000 1.205 206 Y CB 1.394 39.988 38.460 0.223 0.000 1.131 206 Y HN 0.663 nan 8.280 nan 0.000 0.462 207 I N 3.575 124.386 120.570 0.402 0.000 2.406 207 I HA 0.322 4.492 4.170 0.000 0.000 0.290 207 I C 0.077 176.124 176.117 -0.116 0.000 0.999 207 I CA -1.117 60.267 61.300 0.140 0.000 1.124 207 I CB 1.071 39.103 38.000 0.054 0.000 1.289 207 I HN 0.702 nan 8.210 nan 0.000 0.441 208 c N 4.272 122.557 118.600 -0.526 0.000 2.388 208 c HA 0.634 5.204 4.570 0.000 0.000 0.362 208 c C -0.004 173.786 174.090 -0.500 0.000 1.266 208 c CA -0.717 54.994 56.329 -1.030 0.000 2.028 208 c CB -0.562 41.091 42.510 -1.427 0.000 2.440 208 c HN 0.820 nan 8.230 nan 0.000 0.547 209 N N 2.126 120.566 118.700 -0.433 0.000 2.476 209 N HA 0.557 5.297 4.740 0.000 0.000 0.257 209 N C -1.044 174.329 175.510 -0.227 0.000 0.970 209 N CA -0.479 52.425 53.050 -0.243 0.000 0.938 209 N CB 1.761 40.154 38.487 -0.156 0.000 1.144 209 N HN 0.641 nan 8.380 nan 0.000 0.500 210 V N 2.073 121.871 119.914 -0.192 0.000 2.398 210 V HA 0.425 4.545 4.120 0.000 0.000 0.286 210 V C -0.296 175.729 176.094 -0.115 0.000 1.026 210 V CA -0.720 61.479 62.300 -0.168 0.000 0.868 210 V CB 1.323 33.035 31.823 -0.186 0.000 0.982 210 V HN 0.664 nan 8.190 nan 0.000 0.443 211 N N 2.403 121.047 118.700 -0.094 0.000 2.448 211 N HA 0.278 5.018 4.740 0.000 0.000 0.279 211 N C -1.008 174.491 175.510 -0.018 0.000 1.025 211 N CA -0.454 52.564 53.050 -0.054 0.000 0.898 211 N CB 1.133 39.589 38.487 -0.052 0.000 1.303 211 N HN 0.829 nan 8.380 nan 0.000 0.495 212 H N 3.676 122.677 119.070 -0.115 0.000 2.697 212 H HA 0.234 4.790 4.556 0.000 0.000 0.270 212 H C 0.241 175.536 175.328 -0.056 0.000 1.188 212 H CA -0.239 55.745 56.048 -0.108 0.000 1.322 212 H CB 0.793 30.482 29.762 -0.122 0.000 1.405 212 H HN 0.545 nan 8.280 nan 0.000 0.502 213 K N 2.875 123.129 120.400 -0.244 0.000 2.097 213 K HA -0.073 4.247 4.320 0.000 0.000 0.206 213 K C -1.035 175.404 176.600 -0.268 0.000 1.049 213 K CA 1.223 57.391 56.287 -0.198 0.000 0.933 213 K CB -0.489 31.933 32.500 -0.130 0.000 0.717 213 K HN 0.458 nan 8.250 nan 0.000 0.442 214 P HA -0.126 nan 4.420 nan 0.000 0.223 214 P C 0.482 177.661 177.300 -0.202 0.000 1.144 214 P CA 1.320 64.214 63.100 -0.342 0.000 0.783 214 P CB 0.143 31.591 31.700 -0.419 0.000 0.771 215 S N -3.249 112.339 115.700 -0.187 0.000 2.749 215 S HA 0.193 4.663 4.470 0.000 0.000 0.246 215 S C 0.404 175.023 174.600 0.033 0.000 1.023 215 S CA -0.519 57.707 58.200 0.044 0.000 1.012 215 S CB -1.012 62.337 63.200 0.248 0.000 0.942 215 S HN -0.112 nan 8.310 nan 0.000 0.531 216 N N 1.473 120.159 118.700 -0.023 0.000 2.696 216 N HA -0.132 4.608 4.740 0.000 0.000 0.249 216 N C -0.879 174.637 175.510 0.009 0.000 1.090 216 N CA 1.535 54.578 53.050 -0.012 0.000 0.716 216 N CB -2.060 36.423 38.487 -0.006 0.000 1.020 216 N HN 0.615 nan 8.380 nan 0.000 0.548 217 T N 0.651 115.226 114.554 0.035 0.000 2.743 217 T HA 0.375 4.725 4.350 0.000 0.000 0.293 217 T C 0.421 175.121 174.700 0.001 0.000 0.945 217 T CA -0.398 61.722 62.100 0.033 0.000 1.030 217 T CB 1.531 70.442 68.868 0.071 0.000 0.912 217 T HN 0.012 nan 8.240 nan 0.000 0.483 218 K N 2.200 122.588 120.400 -0.021 0.000 2.397 218 K HA 0.713 5.033 4.320 0.000 0.000 0.253 218 K C -1.375 175.193 176.600 -0.054 0.000 0.932 218 K CA -0.890 55.373 56.287 -0.041 0.000 0.795 218 K CB 2.887 35.365 32.500 -0.036 0.000 1.159 218 K HN 0.380 nan 8.250 nan 0.000 0.424 219 V N 2.360 122.227 119.914 -0.078 0.000 2.841 219 V HA 0.398 4.518 4.120 0.000 0.000 0.310 219 V C -1.771 174.260 176.094 -0.105 0.000 1.090 219 V CA -0.615 61.632 62.300 -0.088 0.000 0.930 219 V CB 2.127 33.885 31.823 -0.108 0.000 1.014 219 V HN 0.711 nan 8.190 nan 0.000 0.425 220 D N 4.604 124.951 120.400 -0.088 0.000 2.391 220 D HA 0.469 5.109 4.640 0.000 0.000 0.245 220 D C -0.993 175.258 176.300 -0.082 0.000 1.069 220 D CA -0.403 53.540 54.000 -0.095 0.000 0.831 220 D CB 2.173 42.934 40.800 -0.065 0.000 1.204 220 D HN 0.476 nan 8.370 nan 0.000 0.503 221 K N 1.893 122.231 120.400 -0.104 0.000 2.450 221 K HA 0.247 4.567 4.320 0.000 0.000 0.257 221 K C -0.643 175.947 176.600 -0.018 0.000 0.953 221 K CA -0.693 55.558 56.287 -0.060 0.000 0.844 221 K CB 1.301 33.755 32.500 -0.076 0.000 1.103 221 K HN 0.205 nan 8.250 nan 0.000 0.429 222 R N 3.206 123.723 120.500 0.028 0.000 2.389 222 R HA 0.320 4.660 4.340 0.000 0.000 0.295 222 R C -1.019 175.356 176.300 0.125 0.000 1.075 222 R CA -0.349 55.800 56.100 0.081 0.000 1.005 222 R CB 0.596 30.935 30.300 0.064 0.000 0.987 222 R HN 0.387 nan 8.270 nan 0.000 0.452 223 V N 5.844 125.884 119.914 0.210 0.000 2.357 223 V HA 0.282 4.402 4.120 0.000 0.000 0.284 223 V C -0.343 175.891 176.094 0.233 0.000 1.018 223 V CA -0.487 61.954 62.300 0.236 0.000 0.841 223 V CB 1.185 33.214 31.823 0.343 0.000 0.991 223 V HN 0.925 nan 8.190 nan 0.000 0.437 224 E N 4.999 125.299 120.200 0.166 0.000 2.416 224 E HA 0.649 4.999 4.350 0.000 0.000 0.273 224 E C -3.095 173.572 176.600 0.111 0.000 0.935 224 E CA -2.629 53.858 56.400 0.145 0.000 0.784 224 E CB 1.963 31.728 29.700 0.109 0.000 1.301 224 E HN 0.308 nan 8.360 nan 0.000 0.454 225 P HA -0.064 nan 4.420 nan 0.000 0.264 225 P C -0.379 176.957 177.300 0.061 0.000 1.183 225 P CA 0.175 63.318 63.100 0.072 0.000 0.763 225 P CB 0.500 32.237 31.700 0.063 0.000 0.807 226 K N 0.000 120.431 120.400 0.052 0.000 2.780 226 K HA 0.000 4.320 4.320 0.000 0.000 0.191 226 K CA 0.000 56.314 56.287 0.046 0.000 0.838 226 K CB 0.000 32.523 32.500 0.039 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543